#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:12:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178805 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105980.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_4105980
loop_
_publ_author_name
'Wen-Xiong Zhang'
'Zitao Wang'
'Masayoshi Nishiura'
'Zhenfeng Xi'
'Zhaomin Hou'
_publ_section_title
;
 Ln4(CH2)4 Cubane-Type Rare-Earth Methylidene Complexes Consisting of
 "(C5Me4SiMe3)LnCH2" Units (Ln = Tm, Lu)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5712
_journal_page_last               5715
_journal_paper_doi               10.1021/ja200540b
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C64 H104 Si4 Tm4'
_chemical_formula_weight         1661.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 115.7520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3134(14)
_cell_length_b                   23.365(3)
_cell_length_c                   13.4173(16)
_cell_measurement_reflns_used    360
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     3476.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18252
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    5.157
_exptl_absorpt_correction_T_max  0.3068
_exptl_absorpt_correction_T_min  0.2322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         6294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                5121
_reflns_number_total             6294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200540b_si_005.cif
_cod_data_source_block           4-tm
_cod_original_cell_volume        3476.7(7)
_cod_database_code               4105980
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.203052(19) 0.325058(9) 0.290337(18) 0.03320(7) Uani 1 1 d . . .
Tm2 Tm -0.04769(3) 0.2500 0.14688(2) 0.03234(9) Uani 1 2 d S . .
Tm3 Tm 0.09456(3) 0.2500 0.43852(2) 0.03523(9) Uani 1 2 d S . .
Si1 Si 0.16304(13) 0.49237(6) 0.31022(13) 0.0418(4) Uani 1 1 d . . .
Si2 Si -0.13456(19) 0.2500 -0.17320(16) 0.0426(5) Uani 1 2 d S . .
Si3 Si 0.3184(2) 0.2500 0.76016(18) 0.0570(7) Uani 1 2 d S . .
C1 C 0.0157(4) 0.3207(2) 0.2921(4) 0.0322(11) Uani 1 1 d . . .
C2 C 0.1442(6) 0.2500 0.1538(5) 0.0301(16) Uani 1 2 d S . .
C3 C 0.2780(6) 0.2500 0.4260(5) 0.0340(17) Uani 1 2 d S . .
C4 C 0.2558(4) 0.4318(2) 0.2984(4) 0.0320(11) Uani 1 1 d . . .
C5 C 0.2629(5) 0.4108(2) 0.2006(4) 0.0399(13) Uani 1 1 d . . .
C6 C 0.3602(5) 0.3732(2) 0.2334(5) 0.0461(14) Uani 1 1 d . . .
C7 C 0.4178(4) 0.3707(2) 0.3489(5) 0.0398(13) Uani 1 1 d . . .
C8 C 0.3551(4) 0.4062(2) 0.3893(4) 0.0344(12) Uani 1 1 d . . .
C9 C 0.1807(6) 0.4270(3) 0.0817(5) 0.0667(19) Uani 1 1 d . . .
H9A H 0.1945 0.4671 0.0691 0.100 Uiso 1 1 d R . .
H9B H 0.0964 0.4218 0.0679 0.100 Uiso 1 1 d R . .
H9C H 0.1984 0.4024 0.0313 0.100 Uiso 1 1 d R . .
C10 C 0.4031(6) 0.3445(3) 0.1556(6) 0.076(2) Uani 1 1 d . . .
H10A H 0.3336 0.3361 0.0852 0.114 Uiso 1 1 d R . .
H10B H 0.4449 0.3088 0.1889 0.114 Uiso 1 1 d R . .
H10C H 0.4584 0.3702 0.1424 0.114 Uiso 1 1 d R . .
C11 C 0.5314(5) 0.3377(2) 0.4174(6) 0.067(2) Uani 1 1 d . . .
H11A H 0.6019 0.3616 0.4309 0.101 Uiso 1 1 d R . .
H11B H 0.5340 0.3031 0.3773 0.101 Uiso 1 1 d R . .
H11C H 0.5321 0.3270 0.4882 0.101 Uiso 1 1 d R . .
C12 C 0.3901(5) 0.4178(2) 0.5099(4) 0.0531(15) Uani 1 1 d . . .
H12A H 0.4563 0.3923 0.5555 0.080 Uiso 1 1 d R . .
H12B H 0.3207 0.4110 0.5258 0.080 Uiso 1 1 d R . .
H12C H 0.4163 0.4577 0.5269 0.080 Uiso 1 1 d R . .
C13 C 0.2621(5) 0.5565(2) 0.3534(6) 0.0684(19) Uani 1 1 d . . .
H13A H 0.3311 0.5490 0.4246 0.103 Uiso 1 1 d R . .
H13B H 0.2165 0.5893 0.3609 0.103 Uiso 1 1 d R . .
H13C H 0.2911 0.5652 0.2976 0.103 Uiso 1 1 d R . .
C14 C 0.0305(5) 0.5094(3) 0.1775(5) 0.075(2) Uani 1 1 d . . .
H14A H 0.0573 0.5156 0.1195 0.112 Uiso 1 1 d R . .
H14B H -0.0088 0.5442 0.1867 0.112 Uiso 1 1 d R . .
H14C H -0.0269 0.4775 0.1566 0.112 Uiso 1 1 d R . .
C15 C 0.1023(6) 0.4796(3) 0.4136(5) 0.0678(19) Uani 1 1 d . . .
H15A H 0.0561 0.4438 0.3959 0.102 Uiso 1 1 d R . .
H15B H 0.0496 0.5114 0.4118 0.102 Uiso 1 1 d R . .
H15C H 0.1694 0.4768 0.4876 0.102 Uiso 1 1 d R . .
C16 C -0.1864(6) 0.2500 -0.0617(5) 0.0313(16) Uani 1 2 d S . .
C17 C -0.2221(4) 0.2985(2) -0.0196(4) 0.0443(14) Uani 1 1 d . . .
C18 C -0.2755(4) 0.2797(3) 0.0485(4) 0.0571(18) Uani 1 1 d . . .
C19 C -0.2092(6) 0.3609(3) -0.0441(5) 0.078(2) Uani 1 1 d . . .
H19A H -0.2382 0.3854 -0.0014 0.117 Uiso 1 1 d R . .
H19B H -0.2568 0.3682 -0.1232 0.117 Uiso 1 1 d R . .
H19C H -0.1241 0.3694 -0.0234 0.117 Uiso 1 1 d R . .
C20 C -0.3305(6) 0.3184(4) 0.1055(5) 0.109(3) Uani 1 1 d . . .
H20A H -0.4089 0.3325 0.0513 0.164 Uiso 1 1 d R . .
H20B H -0.2767 0.3509 0.1396 0.164 Uiso 1 1 d R . .
H20C H -0.3414 0.2965 0.1628 0.164 Uiso 1 1 d R . .
C21 C -0.2711(9) 0.2500 -0.3060(7) 0.097(4) Uani 1 2 d S . .
H21A H -0.3125 0.2131 -0.3158 0.146 Uiso 0.50 1 d PR . .
H21B H -0.2487 0.2560 -0.3670 0.146 Uiso 0.50 1 d PR . .
H21C H -0.3250 0.2808 -0.3058 0.146 Uiso 0.50 1 d PR . .
C22 C -0.0400(6) 0.3132(3) -0.1685(6) 0.073(2) Uani 1 1 d . . .
H22A H -0.0033 0.3073 -0.2194 0.109 Uiso 1 1 d R . .
H22B H 0.0235 0.3181 -0.0931 0.109 Uiso 1 1 d R . .
H22C H -0.0905 0.3476 -0.1904 0.109 Uiso 1 1 d R . .
C23 C 0.1584(6) 0.2500 0.6494(5) 0.0353(17) Uani 1 2 d S . .
C24 C 0.0832(5) 0.2990(2) 0.6074(4) 0.0395(13) Uani 1 1 d . . .
C25 C -0.0345(5) 0.2807(2) 0.5414(4) 0.0474(15) Uani 1 1 d . . .
C26 C -0.1439(6) 0.3186(3) 0.4848(5) 0.080(2) Uani 1 1 d . . .
H26A H -0.1749 0.3298 0.5380 0.120 Uiso 1 1 d R A .
H26B H -0.2065 0.2977 0.4233 0.120 Uiso 1 1 d R . .
H26C H -0.1209 0.3529 0.4564 0.120 Uiso 1 1 d R . .
C27 C 0.1193(6) 0.3614(2) 0.6340(5) 0.0658(18) Uani 1 1 d . A .
H27A H 0.0510 0.3861 0.5893 0.099 Uiso 1 1 d R . .
H27B H 0.1875 0.3699 0.6173 0.099 Uiso 1 1 d R . .
H27C H 0.1426 0.3684 0.7127 0.099 Uiso 1 1 d R . .
C28 C 0.4173(14) 0.3058(8) 0.7431(16) 0.079(6) Uiso 0.50 1 d P A 1
H28A H 0.3764 0.3429 0.7292 0.118 Uiso 0.61(5) 1 calc PR A 1
H28B H 0.4343 0.2957 0.6804 0.118 Uiso 0.61(5) 1 calc PR A 1
H28C H 0.4931 0.3080 0.8106 0.118 Uiso 0.61(5) 1 calc PR A 1
C36 C 0.390(3) 0.3226(14) 0.780(3) 0.105(11) Uiso 0.50 1 d P A 2
H36A H 0.3458 0.3497 0.8039 0.157 Uiso 0.39(5) 1 calc PR A 2
H36B H 0.3887 0.3356 0.7098 0.157 Uiso 0.39(5) 1 calc PR A 2
H36C H 0.4741 0.3203 0.8362 0.157 Uiso 0.39(5) 1 calc PR A 2
C29 C 0.3084(10) 0.2702(5) 0.8907(10) 0.066(4) Uiso 0.50 1 d P . .
C30 C 0.2683(5) 0.5224(3) 0.7620(8) 0.123(4) Uani 1 1 d G . .
H30 H 0.1908 0.5395 0.7368 0.148 Uiso 1 1 calc R . .
C31 C 0.3433(9) 0.5370(2) 0.7130(4) 0.119(3) Uani 1 1 d G . .
H31 H 0.3172 0.5640 0.6542 0.143 Uiso 1 1 calc R . .
C32 C 0.4567(8) 0.5120(3) 0.7498(7) 0.103(3) Uani 1 1 d G . .
H32 H 0.5080 0.5220 0.7163 0.124 Uiso 1 1 calc R . .
C33 C 0.4949(5) 0.4725(3) 0.8357(7) 0.126(4) Uani 1 1 d G . .
H33 H 0.5724 0.4555 0.8609 0.151 Uiso 1 1 calc R . .
C34 C 0.4198(10) 0.4579(3) 0.8848(5) 0.149(4) Uani 1 1 d G . .
H34 H 0.4460 0.4309 0.9435 0.179 Uiso 1 1 calc R . .
C35 C 0.3065(9) 0.4829(4) 0.8479(7) 0.123(4) Uani 1 1 d G . .
H35 H 0.2552 0.4729 0.8814 0.148 Uiso 1 1 calc R . .
H1 H 0.0215 0.3623 0.2834 0.141 Uiso 1 1 d . . .
H2 H -0.0610 0.3206 0.2975 0.097 Uiso 1 1 d . . .
H3 H 0.1838 0.2803 0.1320 0.105 Uiso 1 1 d . . .
H4 H 0.3546 0.2500 0.4186 0.146 Uiso 1 2 d S . .
H5 H 0.3245 0.2500 0.5080 0.149 Uiso 1 2 d S . .
H6 H 0.3156 0.3102 0.9232 0.078 Uiso 0.50 1 d P . .
H7 H 0.3752 0.2500 0.9533 0.109 Uiso 1 2 d S . .
H8 H 0.2523 0.2500 0.9152 0.098 Uiso 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3139 5.2483 '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
C1 Tm1 C3 90.97(19) . .
C1 Tm1 C2 90.20(19) . .
C3 Tm1 C2 86.25(15) . .
C1 Tm1 C4 106.06(16) . .
C3 Tm1 C4 132.03(15) . .
C2 Tm1 C4 136.58(16) . .
C1 Tm1 C8 121.86(16) . .
C3 Tm1 C8 101.03(16) . .
C2 Tm1 C8 146.60(18) . .
C4 Tm1 C8 32.20(14) . .
C1 Tm1 C5 121.41(17) . .
C3 Tm1 C5 144.95(19) . .
C2 Tm1 C5 105.10(16) . .
C4 Tm1 C5 32.32(15) . .
C8 Tm1 C5 52.19(16) . .
C1 Tm1 C6 152.21(17) . .
C3 Tm1 C6 116.4(2) . .
C2 Tm1 C6 96.16(18) . .
C4 Tm1 C6 52.45(16) . .
C8 Tm1 C6 51.29(16) . .
C5 Tm1 C6 30.93(16) . .
C1 Tm1 C7 152.69(16) . .
C3 Tm1 C7 93.66(19) . .
C2 Tm1 C7 116.93(19) . .
C4 Tm1 C7 52.53(15) . .
C8 Tm1 C7 30.93(15) . .
C5 Tm1 C7 51.50(16) . .
C6 Tm1 C7 30.83(16) . .
C1 Tm1 Tm3 46.61(12) . .
C3 Tm1 Tm3 44.49(16) . .
C2 Tm1 Tm3 90.26(13) . .
C4 Tm1 Tm3 130.17(11) . .
C8 Tm1 Tm3 117.83(11) . .
C5 Tm1 Tm3 161.38(12) . .
C6 Tm1 Tm3 159.49(14) . .
C7 Tm1 Tm3 130.17(12) . .
C1 Tm1 Tm2 46.21(11) . .
C3 Tm1 Tm2 90.47(13) . .
C2 Tm1 Tm2 44.10(15) . .
C4 Tm1 Tm2 133.48(10) . .
C8 Tm1 Tm2 164.12(11) . .
C5 Tm1 Tm2 120.94(11) . .
C6 Tm1 Tm2 132.22(13) . .
C7 Tm1 Tm2 160.29(12) . .
Tm3 Tm1 Tm2 63.761(11) . .
C1 Tm1 Tm1 87.48(12) . 4_565
C3 Tm1 Tm1 43.17(11) . 4_565
C2 Tm1 Tm1 43.29(11) . 4_565
C4 Tm1 Tm1 166.26(10) . 4_565
C8 Tm1 Tm1 137.07(10) . 4_565
C5 Tm1 Tm1 140.31(12) . 4_565
C6 Tm1 Tm1 115.41(12) . 4_565
C7 Tm1 Tm1 113.88(11) . 4_565
Tm3 Tm1 Tm1 58.272(6) . 4_565
Tm2 Tm1 Tm1 58.317(6) . 4_565
C1 Tm1 H1 24.3 . .
C3 Tm1 H1 110.1 . .
C2 Tm1 H1 105.7 . .
C4 Tm1 H1 82.0 . .
C8 Tm1 H1 102.2 . .
C5 Tm1 H1 98.7 . .
C6 Tm1 H1 129.5 . .
C7 Tm1 H1 132.3 . .
Tm3 Tm1 H1 66.4 . .
Tm2 Tm1 H1 63.2 . .
Tm1 Tm1 H1 111.6 4_565 .
C1 Tm1 H3 106.7 . .
C3 Tm1 H3 102.8 . .
C2 Tm1 H3 23.8 . .
C4 Tm1 H3 113.9 . .
C8 Tm1 H3 124.9 . .
C5 Tm1 H3 81.8 . .
C6 Tm1 H3 73.6 . .
C7 Tm1 H3 98.5 . .
Tm3 Tm1 H3 114.0 . .
Tm2 Tm1 H3 61.8 . .
Tm1 Tm1 H3 62.8 4_565 .
H1 Tm1 H3 114.7 . .
C2 Tm2 C1 90.05(16) . .
C2 Tm2 C1 90.05(16) . 4_565
C1 Tm2 C1 86.5(2) . 4_565
C2 Tm2 C16 103.1(2) . .
C1 Tm2 C16 135.17(12) . .
C1 Tm2 C16 135.17(12) 4_565 .
C2 Tm2 C17 118.80(18) . 4_565
C1 Tm2 C17 148.46(17) . 4_565
C1 Tm2 C17 104.67(16) 4_565 4_565
C16 Tm2 C17 31.90(14) . 4_565
C2 Tm2 C17 118.80(18) . .
C1 Tm2 C17 104.67(16) . .
C1 Tm2 C17 148.46(17) 4_565 .
C16 Tm2 C17 31.90(14) . .
C17 Tm2 C17 51.8(3) 4_565 .
C2 Tm2 C18 150.09(18) . 4_565
C1 Tm2 C18 119.24(17) . 4_565
C1 Tm2 C18 97.21(16) 4_565 4_565
C16 Tm2 C18 52.56(18) . 4_565
C17 Tm2 C18 31.32(16) 4_565 4_565
C17 Tm2 C18 51.48(17) . 4_565
C2 Tm2 C18 150.09(18) . .
C1 Tm2 C18 97.21(16) . .
C1 Tm2 C18 119.24(17) 4_565 .
C16 Tm2 C18 52.56(18) . .
C17 Tm2 C18 51.48(17) 4_565 .
C17 Tm2 C18 31.32(16) . .
C18 Tm2 C18 30.7(3) 4_565 .
C2 Tm2 Tm1 46.18(11) . .
C1 Tm2 Tm1 43.98(11) . .
C1 Tm2 Tm1 90.01(11) 4_565 .
C16 Tm2 Tm1 129.69(11) . .
C17 Tm2 Tm1 159.86(12) 4_565 .
C17 Tm2 Tm1 118.67(13) . .
C18 Tm2 Tm1 161.49(14) 4_565 .
C18 Tm2 Tm1 132.08(13) . .
C2 Tm2 Tm1 46.18(11) . 4_565
C1 Tm2 Tm1 90.01(11) . 4_565
C1 Tm2 Tm1 43.98(11) 4_565 4_565
C16 Tm2 Tm1 129.69(11) . 4_565
C17 Tm2 Tm1 118.67(13) 4_565 4_565
C17 Tm2 Tm1 159.86(12) . 4_565
C18 Tm2 Tm1 132.08(13) 4_565 4_565
C18 Tm2 Tm1 161.49(14) . 4_565
Tm1 Tm2 Tm1 63.366(12) . 4_565
C2 Tm2 Tm3 87.11(16) . .
C1 Tm2 Tm3 43.33(11) . .
C1 Tm2 Tm3 43.33(11) 4_565 .
C16 Tm2 Tm3 169.80(15) . .
C17 Tm2 Tm3 141.53(12) 4_565 .
C17 Tm2 Tm3 141.53(12) . .
C18 Tm2 Tm3 117.76(11) 4_565 .
C18 Tm2 Tm3 117.76(11) . .
Tm1 Tm2 Tm3 58.062(7) . .
Tm1 Tm2 Tm3 58.062(7) 4_565 .
C3 Tm3 C1 90.05(16) . 4_565
C3 Tm3 C1 90.05(16) . .
C1 Tm3 C1 85.9(2) 4_565 .
C3 Tm3 C23 103.6(2) . .
C1 Tm3 C23 135.33(12) 4_565 .
C1 Tm3 C23 135.33(12) . .
C3 Tm3 C24 118.89(18) . 4_565
C1 Tm3 C24 104.64(16) 4_565 4_565
C1 Tm3 C24 148.61(16) . 4_565
C23 Tm3 C24 31.92(14) . 4_565
C3 Tm3 C24 118.89(18) . .
C1 Tm3 C24 148.61(16) 4_565 .
C1 Tm3 C24 104.64(16) . .
C23 Tm3 C24 31.92(14) . .
C24 Tm3 C24 52.3(2) 4_565 .
C3 Tm3 C25 149.91(18) . 4_565
C1 Tm3 C25 96.88(15) 4_565 4_565
C1 Tm3 C25 119.55(16) . 4_565
C23 Tm3 C25 52.31(18) . 4_565
C24 Tm3 C25 31.08(16) 4_565 4_565
C24 Tm3 C25 52.06(16) . 4_565
C3 Tm3 C25 149.91(18) . .
C1 Tm3 C25 119.55(16) 4_565 .
C1 Tm3 C25 96.88(15) . .
C23 Tm3 C25 52.31(18) . .
C24 Tm3 C25 52.06(16) 4_565 .
C24 Tm3 C25 31.08(16) . .
C25 Tm3 C25 31.8(2) 4_565 .
C3 Tm3 Tm1 46.14(10) . .
C1 Tm3 Tm1 89.89(11) 4_565 .
C1 Tm3 Tm1 44.05(11) . .
C23 Tm3 Tm1 129.95(12) . .
C24 Tm3 Tm1 160.01(12) 4_565 .
C24 Tm3 Tm1 118.43(12) . .
C25 Tm3 Tm1 161.94(13) 4_565 .
C25 Tm3 Tm1 131.50(12) . .
C3 Tm3 Tm1 46.14(10) . 4_565
C1 Tm3 Tm1 44.05(11) 4_565 4_565
C1 Tm3 Tm1 89.89(11) . 4_565
C23 Tm3 Tm1 129.95(12) . 4_565
C24 Tm3 Tm1 118.43(12) 4_565 4_565
C24 Tm3 Tm1 160.01(12) . 4_565
C25 Tm3 Tm1 131.50(12) 4_565 4_565
C25 Tm3 Tm1 161.94(13) . 4_565
Tm1 Tm3 Tm1 63.455(12) . 4_565
C3 Tm3 Tm2 87.13(15) . .
C1 Tm3 Tm2 43.04(11) 4_565 .
C1 Tm3 Tm2 43.04(11) . .
C23 Tm3 Tm2 169.29(16) . .
C24 Tm3 Tm2 141.23(12) 4_565 .
C24 Tm3 Tm2 141.23(12) . .
C25 Tm3 Tm2 117.56(11) 4_565 .
C25 Tm3 Tm2 117.56(11) . .
Tm1 Tm3 Tm2 58.177(9) . .
Tm1 Tm3 Tm2 58.177(9) 4_565 .
C13 Si1 C14 108.0(3) . .
C13 Si1 C15 108.6(3) . .
C14 Si1 C15 106.1(3) . .
C13 Si1 C4 107.1(3) . .
C14 Si1 C4 113.3(3) . .
C15 Si1 C4 113.5(3) . .
C21 Si2 C16 106.8(4) . .
C21 Si2 C22 109.1(3) . .
C16 Si2 C22 113.5(2) . .
C21 Si2 C22 109.1(3) . 4_565
C16 Si2 C22 113.5(2) . 4_565
C22 Si2 C22 104.8(4) . 4_565
C28 Si3 C28 88.7(16) . 4_565
C28 Si3 C29 127.2(8) . 4_565
C28 Si3 C29 104.5(9) 4_565 4_565
C28 Si3 C29 104.5(9) . .
C28 Si3 C29 127.2(8) 4_565 .
C29 Si3 C29 29.2(7) 4_565 .
C28 Si3 C36 24.9(11) . .
C28 Si3 C36 111(2) 4_565 .
C29 Si3 C36 108.4(15) 4_565 .
C29 Si3 C36 81.9(17) . .
C28 Si3 C36 111(2) . 4_565
C28 Si3 C36 24.9(11) 4_565 4_565
C29 Si3 C36 81.9(17) 4_565 4_565
C29 Si3 C36 108.4(15) . 4_565
C36 Si3 C36 129(3) . 4_565
C28 Si3 C23 114.7(4) . .
C28 Si3 C23 114.7(4) 4_565 .
C29 Si3 C23 105.5(4) 4_565 .
C29 Si3 C23 105.5(4) . .
C36 Si3 C23 112.3(8) . .
C36 Si3 C23 112.3(8) 4_565 .
Tm1 C1 Tm2 89.80(16) . .
Tm1 C1 Tm3 89.34(16) . .
Tm2 C1 Tm3 93.63(16) . .
Tm1 C1 H1 80.4 . .
Tm2 C1 H1 126.6 . .
Tm3 C1 H1 138.1 . .
Tm1 C1 H2 175.9 . .
Tm2 C1 H2 94.2 . .
Tm3 C1 H2 89.8 . .
H1 C1 H2 97.7 . .
Tm2 C2 Tm1 89.72(18) . .
Tm2 C2 Tm1 89.72(18) . 4_565
Tm1 C2 Tm1 93.4(2) . 4_565
Tm2 C2 H3 128.4 . .
Tm1 C2 H3 71.0 . .
Tm1 C2 H3 137.1 4_565 .
Tm3 C3 Tm1 89.37(18) . 4_565
Tm3 C3 Tm1 89.37(18) . .
Tm1 C3 Tm1 93.7(2) 4_565 .
Tm3 C3 H4 178.5 . .
Tm1 C3 H4 89.6 4_565 .
Tm1 C3 H4 89.6 . .
Tm3 C3 H5 91.7 . .
Tm1 C3 H5 133.2 4_565 .
Tm1 C3 H5 133.2 . .
H4 C3 H5 89.7 . .
C8 C4 C5 105.5(4) . .
C8 C4 Si1 124.9(4) . .
C5 C4 Si1 128.1(4) . .
C8 C4 Tm1 74.7(3) . .
C5 C4 Tm1 75.2(3) . .
Si1 C4 Tm1 125.9(2) . .
C6 C5 C4 108.1(5) . .
C6 C5 C9 125.2(5) . .
C4 C5 C9 126.6(5) . .
C6 C5 Tm1 75.3(3) . .
C4 C5 Tm1 72.5(3) . .
C9 C5 Tm1 118.9(3) . .
C5 C6 C7 109.2(5) . .
C5 C6 C10 124.8(6) . .
C7 C6 C10 125.8(5) . .
C5 C6 Tm1 73.7(3) . .
C7 C6 Tm1 75.0(3) . .
C10 C6 Tm1 122.2(4) . .
C8 C7 C6 107.9(4) . .
C8 C7 C11 126.2(5) . .
C6 C7 C11 125.9(5) . .
C8 C7 Tm1 72.7(3) . .
C6 C7 Tm1 74.2(3) . .
C11 C7 Tm1 121.3(3) . .
C7 C8 C4 109.3(4) . .
C7 C8 C12 125.2(5) . .
C4 C8 C12 125.4(5) . .
C7 C8 Tm1 76.3(3) . .
C4 C8 Tm1 73.1(3) . .
C12 C8 Tm1 119.3(3) . .
C5 C9 H9A 109.4 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.4 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 109.5 . .
C6 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.4 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.6 . .
C7 C11 H11B 109.3 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 109.6 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C12 H12A 109.4 . .
C8 C12 H12B 109.6 . .
H12A C12 H12B 109.5 . .
C8 C12 H12C 109.4 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si1 C13 H13A 109.3 . .
Si1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si1 C13 H13C 109.6 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si1 C14 H14A 109.4 . .
Si1 C14 H14B 109.4 . .
H14A C14 H14B 109.5 . .
Si1 C14 H14C 109.6 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si1 C15 H15A 109.5 . .
Si1 C15 H15B 109.6 . .
H15A C15 H15B 109.5 . .
Si1 C15 H15C 109.3 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C17 106.0(6) 4_565 .
C17 C16 Si2 126.4(3) 4_565 .
C17 C16 Si2 126.4(3) . .
C17 C16 Tm2 75.0(3) 4_565 .
C17 C16 Tm2 75.0(3) . .
Si2 C16 Tm2 125.3(3) . .
C18 C17 C16 108.8(5) . .
C18 C17 C19 124.2(5) . .
C16 C17 C19 127.0(5) . .
C18 C17 Tm2 75.5(3) . .
C16 C17 Tm2 73.1(3) . .
C19 C17 Tm2 118.7(4) . .
C18 C18 C17 108.1(3) 4_565 .
C18 C18 C20 126.5(4) 4_565 .
C17 C18 C20 125.3(6) . .
C18 C18 Tm2 74.65(14) 4_565 .
C17 C18 Tm2 73.1(3) . .
C20 C18 Tm2 121.1(4) . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.4 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.7 . .
C18 C20 H20B 109.7 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.1 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si2 C21 H21A 109.4 . .
Si2 C21 H21B 109.7 . .
H21A C21 H21B 109.5 . .
Si2 C21 H21C 109.3 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
Si2 C22 H22A 109.5 . .
Si2 C22 H22B 109.4 . .
H22A C22 H22B 109.5 . .
Si2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C24 106.9(6) 4_565 .
C24 C23 Si3 126.1(3) 4_565 .
C24 C23 Si3 126.1(3) . .
C24 C23 Tm3 74.4(3) 4_565 .
C24 C23 Tm3 74.4(3) . .
Si3 C23 Tm3 125.4(3) . .
C25 C24 C23 108.7(5) . .
C25 C24 C27 124.0(5) . .
C23 C24 C27 127.1(5) . .
C25 C24 Tm3 75.3(3) . .
C23 C24 Tm3 73.7(3) . .
C27 C24 Tm3 120.4(3) . .
C24 C25 C25 107.8(3) . 4_565
C24 C25 C26 126.3(6) . .
C25 C25 C26 125.9(4) 4_565 .
C24 C25 Tm3 73.6(3) . .
C25 C25 Tm3 74.10(12) 4_565 .
C26 C25 Tm3 120.5(4) . .
C25 C26 H26A 109.6 . .
C25 C26 H26B 109.6 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.3 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.6 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.3 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si3 C28 H28A 109.5 . .
Si3 C28 H28B 109.5 . .
Si3 C28 H28C 109.5 . .
Si3 C36 H36A 109.5 . .
Si3 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si3 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C29 C29 Si3 75.4(3) 4_565 .
C29 C29 H6 156.5 4_565 .
Si3 C29 H6 127.2 . .
C29 C29 H7 61.9 4_565 .
Si3 C29 H7 107.6 . .
H6 C29 H7 100.7 . .
C29 C29 H8 62.0 4_565 .
Si3 C29 H8 121.6 . .
H6 C29 H8 103.6 . .
H7 C29 H8 86.2 . .
C31 C30 C35 120.0 . .
C31 C30 H30 120.0 . .
C35 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C33 C32 C31 120.0 . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 C1 2.319(5) .
Tm1 C3 2.404(4) .
Tm1 C2 2.409(4) .
Tm1 C4 2.567(5) .
Tm1 C8 2.588(5) .
Tm1 C5 2.603(5) .
Tm1 C6 2.623(5) .
Tm1 C7 2.634(5) .
Tm1 Tm3 3.3348(4) .
Tm1 Tm2 3.3390(4) .
Tm1 Tm1 3.5074(6) 4_565
Tm1 H1 2.3627 .
Tm1 H3 2.2860 .
Tm2 C2 2.324(6) .
Tm2 C1 2.410(5) .
Tm2 C1 2.410(5) 4_565
Tm2 C16 2.568(6) .
Tm2 C17 2.592(5) 4_565
Tm2 C17 2.592(5) .
Tm2 C18 2.622(5) 4_565
Tm2 C18 2.622(5) .
Tm2 Tm1 3.3390(4) 4_565
Tm2 Tm3 3.5248(6) .
Tm3 C3 2.337(7) .
Tm3 C1 2.424(5) 4_565
Tm3 C1 2.424(5) .
Tm3 C23 2.587(6) .
Tm3 C24 2.597(5) 4_565
Tm3 C24 2.597(5) .
Tm3 C25 2.618(5) 4_565
Tm3 C25 2.618(5) .
Tm3 Tm1 3.3348(4) 4_565
Si1 C13 1.859(6) .
Si1 C14 1.862(6) .
Si1 C15 1.864(6) .
Si1 C4 1.868(5) .
Si2 C21 1.844(9) .
Si2 C16 1.864(7) .
Si2 C22 1.865(6) .
Si2 C22 1.865(6) 4_565
Si3 C28 1.864(13) .
Si3 C28 1.864(13) 4_565
Si3 C29 1.868(12) 4_565
Si3 C29 1.868(12) .
Si3 C36 1.88(2) .
Si3 C36 1.88(2) 4_565
Si3 C23 1.883(7) .
C1 H1 0.9854 .
C1 H2 0.9792 .
C2 Tm1 2.409(4) 4_565
C2 H3 0.9747 .
C3 Tm1 2.404(4) 4_565
C3 H4 0.9902 .
C3 H5 0.9951 .
C4 C8 1.430(6) .
C4 C5 1.439(7) .
C5 C6 1.394(7) .
C5 C9 1.520(7) .
C6 C7 1.397(7) .
C6 C10 1.516(7) .
C7 C8 1.393(7) .
C7 C11 1.510(7) .
C8 C12 1.507(7) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.418(6) 4_565
C16 C17 1.418(6) .
C17 C18 1.408(7) .
C17 C19 1.518(8) .
C18 C18 1.389(12) 4_565
C18 C20 1.520(8) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.426(6) 4_565
C23 C24 1.426(6) .
C24 C25 1.397(7) .
C24 C27 1.521(8) .
C25 C25 1.435(11) 4_565
C25 C26 1.511(7) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C29 C29 0.94(2) 4_565
C29 H6 1.0185 .
C29 H7 1.0017 .
C29 H8 1.0030 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C30 H30 0.9500 .
C31 C32 1.3900 .
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 H32 0.9500 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 H35 0.9500 .
