#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:12:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178805 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/59/4105981.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_4105981
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 Lu4 Si4'
_chemical_formula_weight         1685.71
_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                 115.768(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3484(13)
_cell_length_b                   23.487(3)
_cell_length_c                   13.4630(14)
_cell_measurement_temperature    173(2)
_cell_volume                     3516.4(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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18173
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    5.667
_exptl_absorpt_correction_T_max  0.2812
_exptl_absorpt_correction_T_min  0.2102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         5.068
_refine_diff_density_min         -2.341
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6296
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0497P)²+65.4158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                5155
_reflns_number_total             6296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja200540b_si_006.cif
_cod_data_source_block           4-Lu
_cod_original_cell_volume        3516.3(6)
_cod_database_code               4105981
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
Lu1 Lu 0.29534(5) 0.67574(2) 0.20793(5) 0.03081(17) Uani 1 1 d . . .
Lu2 Lu 0.40276(7) 0.7500 0.06122(6) 0.0327(2) Uani 1 2 d S . .
Lu3 Lu 0.54361(6) 0.7500 0.35039(6) 0.0302(2) Uani 1 2 d S . .
Si1 Si 0.3387(3) 0.50852(16) 0.1907(3) 0.0404(9) Uani 1 1 d . . .
Si2 Si 0.1774(6) 0.7500 -0.2607(5) 0.0531(16) Uani 1 2 d SD . .
Si3 Si 0.6301(5) 0.7500 0.6712(4) 0.0408(13) Uani 1 2 d S . .
C1 C 0.4812(10) 0.6804(5) 0.2044(10) 0.030(3) Uani 1 1 d . . .
C2 C 0.2206(14) 0.7500 0.0731(14) 0.032(4) Uani 1 2 d S . .
C3 C 0.3515(14) 0.7500 0.3445(13) 0.025(3) Uani 1 2 d S . .
C4 C 0.2461(11) 0.5695(5) 0.2023(10) 0.032(3) Uani 1 1 d . . .
C5 C 0.1455(11) 0.5943(5) 0.1085(11) 0.034(3) Uani 1 1 d . . .
C6 C 0.0813(11) 0.6299(6) 0.1495(12) 0.040(3) Uani 1 1 d . . .
C7 C 0.1398(14) 0.6278(6) 0.2651(14) 0.048(4) Uani 1 1 d . . .
C8 C 0.2388(12) 0.5907(6) 0.2994(11) 0.038(3) Uani 1 1 d . . .
C9 C 0.1103(14) 0.5818(7) -0.0103(11) 0.050(4) Uani 1 1 d . . .
H9A H 0.0728 0.5441 -0.0287 0.075 Uiso 1 1 d R . .
H9B H 0.1820 0.5825 -0.0240 0.075 Uiso 1 1 d R . .
H9C H 0.0530 0.6107 -0.0562 0.075 Uiso 1 1 d R . .
C10 C -0.0334(12) 0.6632(7) 0.0800(17) 0.062(5) Uani 1 1 d . . .
H10A H -0.1032 0.6380 0.0593 0.093 Uiso 1 1 d R . .
H10B H -0.0300 0.6778 0.0132 0.093 Uiso 1 1 d R . .
H10C H -0.0409 0.6952 0.1235 0.093 Uiso 1 1 d R . .
C11 C 0.0963(19) 0.6543(8) 0.3448(18) 0.077(6) Uani 1 1 d . . .
H11A H 0.0351 0.6296 0.3502 0.115 Uiso 1 1 d R . .
H11B H 0.0612 0.6917 0.3167 0.115 Uiso 1 1 d R . .
H11C H 0.1637 0.6587 0.4179 0.115 Uiso 1 1 d R . .
C12 C 0.3207(17) 0.5750(8) 0.4172(13) 0.063(5) Uani 1 1 d . . .
H12A H 0.4046 0.5817 0.4316 0.095 Uiso 1 1 d R . .
H12B H 0.3096 0.5347 0.4290 0.095 Uiso 1 1 d R . .
H12C H 0.3009 0.5983 0.4675 0.095 Uiso 1 1 d R . .
C13 C 0.4731(16) 0.4922(9) 0.3253(16) 0.078(6) Uani 1 1 d . . .
H13A H 0.4477 0.4892 0.3847 0.118 Uiso 1 1 d R . .
H13B H 0.5322 0.5229 0.3423 0.118 Uiso 1 1 d R . .
H13C H 0.5093 0.4562 0.3185 0.118 Uiso 1 1 d R . .
C14 C 0.3985(16) 0.5201(7) 0.0854(16) 0.064(5) Uani 1 1 d . . .
H14A H 0.4539 0.4892 0.0900 0.096 Uiso 1 1 d R . .
H14B H 0.4414 0.5565 0.1002 0.096 Uiso 1 1 d R . .
H14C H 0.3317 0.5208 0.0113 0.096 Uiso 1 1 d R . .
C15 C 0.2402(16) 0.4445(7) 0.1456(17) 0.066(5) Uani 1 1 d . . .
H15A H 0.1769 0.4505 0.0708 0.099 Uiso 1 1 d R . .
H15B H 0.2035 0.4380 0.1962 0.099 Uiso 1 1 d R . .
H15C H 0.2883 0.4112 0.1461 0.099 Uiso 1 1 d R . .
C16 C 0.3357(18) 0.7500 -0.1486(15) 0.037(4) Uani 1 2 d S . .
C17 C 0.4128(13) 0.6995(6) -0.1073(10) 0.040(3) Uani 1 1 d . . .
C18 C 0.5317(13) 0.7193(7) -0.0416(11) 0.050(4) Uani 1 1 d . . .
C19 C 0.3779(17) 0.6389(7) -0.1344(13) 0.063(5) Uani 1 1 d D A .
H19A H 0.4453 0.6151 -0.0912 0.094 Uiso 1 1 d R . .
H19B H 0.3551 0.6326 -0.2114 0.094 Uiso 1 1 d R . .
H19C H 0.3116 0.6299 -0.1180 0.094 Uiso 1 1 d R . .
C20 C 0.6414(18) 0.6814(10) 0.0148(16) 0.088(7) Uani 1 1 d . . .
H20A H 0.6188 0.6481 0.0427 0.132 Uiso 1 1 d R A .
H20B H 0.7026 0.7018 0.0749 0.132 Uiso 1 1 d R . .
H20C H 0.6717 0.6703 -0.0370 0.132 Uiso 1 1 d R . .
C21 C 0.188(3) 0.7288(17) -0.390(2) 0.072(15) Uani 0.50 1 d P . .
C22 C 0.078(4) 0.696(2) -0.247(3) 0.088(10) Uiso 0.50 1 d P A 1
H22A H 0.0597 0.7063 -0.1856 0.132 Uiso 0.50 1 calc PR A 1
H22B H 0.1182 0.6591 -0.2330 0.132 Uiso 0.50 1 calc PR A 1
H22C H 0.0037 0.6946 -0.3154 0.132 Uiso 0.50 1 calc PR A 1
C36 C 0.102(2) 0.6744(12) -0.268(6) 0.088(10) Uiso 0.50 1 d PD A 2
H36A H 0.0374 0.6782 -0.2449 0.132 Uiso 0.50 1 calc PR A 2
H36B H 0.1628 0.6478 -0.2189 0.132 Uiso 0.50 1 calc PR A 2
H36C H 0.0690 0.6601 -0.3439 0.132 Uiso 0.50 1 calc PR A 2
C23 C 0.6858(16) 0.7500 0.5623(14) 0.041(3) Uani 1 2 d S . .
C24 C 0.7176(11) 0.7021(7) 0.5161(10) 0.041(3) Uani 1 1 d . . .
C25 C 0.7733(11) 0.7199(7) 0.4484(12) 0.057(5) Uani 1 1 d D . .
C26 C 0.7044(19) 0.6385(8) 0.5420(15) 0.077(6) Uani 1 1 d . . .
H26A H 0.7278 0.6146 0.4967 0.116 Uiso 1 1 d R . .
H26B H 0.6226 0.6305 0.5272 0.116 Uiso 1 1 d R . .
H26C H 0.7558 0.6311 0.6183 0.116 Uiso 1 1 d R . .
C27 C 0.8264(13) 0.6822(8) 0.3910(13) 0.063 Uani 1 1 d D . .
H27A H 0.9042 0.6705 0.4452 0.095 Uiso 1 1 d R . .
H27B H 0.8331 0.6964 0.3270 0.095 Uiso 1 1 d R . .
H27C H 0.7726 0.6502 0.3705 0.095 Uiso 1 1 d R . .
C28 C 0.767(3) 0.7500 0.8053(19) 0.091(11) Uani 1 2 d S . .
H28A H 0.8194 0.7802 0.8061 0.137 Uiso 0.50 1 d PR . .
H28B H 0.8075 0.7142 0.8152 0.137 Uiso 0.50 1 d PR . .
H28C H 0.7433 0.7556 0.8639 0.137 Uiso 0.50 1 d PR . .
C29 C 0.5372(18) 0.6876(7) 0.6683(15) 0.065(5) Uani 1 1 d . . .
H29A H 0.5851 0.6537 0.6836 0.098 Uiso 1 1 d R . .
H29B H 0.4710 0.6847 0.5964 0.098 Uiso 1 1 d R . .
H29C H 0.5071 0.6921 0.7227 0.098 Uiso 1 1 d R . .
C30 C 0.810(2) 0.4820(10) 0.349(2) 0.123(11) Uani 1 1 d G . .
H30 H 0.7597 0.4714 0.3820 0.148 Uiso 1 1 d R . .
C31 C 0.925(3) 0.4585(8) 0.3862(15) 0.146(12) Uani 1 1 d G . .
H31 H 0.9518 0.4318 0.4451 0.175 Uiso 1 1 d R . .
C32 C 0.9993(14) 0.4740(9) 0.338(2) 0.121(10) Uani 1 1 d G . .
H32 H 1.0774 0.4579 0.3633 0.145 Uiso 1 1 d R . .
C33 C 0.960(2) 0.5130(10) 0.2514(19) 0.103(9) Uani 1 1 d G . .
H33 H 1.0106 0.5236 0.2182 0.123 Uiso 1 1 d R . .
C34 C 0.845(2) 0.5366(7) 0.2138(13) 0.125(10) Uani 1 1 d G . .
H34 H 0.8182 0.5633 0.1549 0.149 Uiso 1 1 d R . .
C35 C 0.7707(14) 0.5211(10) 0.262(2) 0.121(10) Uani 1 1 d G . .
H35 H 0.6926 0.5371 0.2367 0.145 Uiso 1 1 d R . .
H1 H 0.5633 0.6819 0.1992 0.054 Uiso 1 1 d . . .
H2 H 0.4890 0.6383 0.2114 0.065 Uiso 1 1 d . . .
H4 H 0.1492 0.7500 0.0847 0.067 Uiso 1 2 d S . .
H3 H 0.1400 0.7500 -0.0043 0.048 Uiso 1 2 d S . .
H5 H 0.2504 0.7500 0.3261 0.035 Uiso 1 2 d S . .
H6 H 0.3909 0.7500 0.4263 0.083 Uiso 1 2 d S . .
H21 H 0.2330 0.7500 -0.4237 0.073 Uiso 1 2 d S . .
H22 H 0.1831 0.6857 -0.4115 0.081 Uiso 0.50 1 d P . .
H23 H 0.1144 0.7500 -0.4500 0.065 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'
Lu Lu -0.4720 5.8584 '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 Lu1 C2 90.5(5) . .
C1 Lu1 C3 91.3(5) . .
C2 Lu1 C3 86.5(4) . .
C1 Lu1 C4 105.6(4) . .
C2 Lu1 C4 132.8(4) . .
C3 Lu1 C4 135.6(4) . .
C1 Lu1 C5 121.0(4) . .
C2 Lu1 C5 101.1(4) . .
C3 Lu1 C5 146.4(5) . .
C4 Lu1 C5 32.8(4) . .
C1 Lu1 C8 121.2(4) . .
C2 Lu1 C8 145.6(5) . .
C3 Lu1 C8 104.0(4) . .
C4 Lu1 C8 32.4(4) . .
C5 Lu1 C8 53.0(4) . .
C1 Lu1 C7 152.5(5) . .
C2 Lu1 C7 116.5(5) . .
C3 Lu1 C7 95.3(5) . .
C4 Lu1 C7 52.7(4) . .
C5 Lu1 C7 51.9(4) . .
C8 Lu1 C7 31.3(5) . .
C1 Lu1 C6 152.3(4) . .
C2 Lu1 C6 93.7(5) . .
C3 Lu1 C6 116.2(5) . .
C4 Lu1 C6 53.1(4) . .
C5 Lu1 C6 31.5(4) . .
C8 Lu1 C6 52.1(4) . .
C7 Lu1 C6 31.0(5) . .
C1 Lu1 Lu2 46.1(3) . .
C2 Lu1 Lu2 44.5(4) . .
C3 Lu1 Lu2 91.0(3) . .
C4 Lu1 Lu2 130.3(3) . .
C5 Lu1 Lu2 117.5(3) . .
C8 Lu1 Lu2 161.4(3) . .
C7 Lu1 Lu2 159.7(4) . .
C6 Lu1 Lu2 130.2(3) . .
C1 Lu1 Lu3 46.6(3) . .
C2 Lu1 Lu3 90.6(3) . .
C3 Lu1 Lu3 44.8(4) . .
C4 Lu1 Lu3 132.6(3) . .
C5 Lu1 Lu3 163.6(3) . .
C8 Lu1 Lu3 120.1(3) . .
C7 Lu1 Lu3 132.0(4) . .
C6 Lu1 Lu3 160.3(3) . .
Lu2 Lu1 Lu3 63.84(2) . .
C1 Lu1 Lu1 87.3(3) . 4_575
C2 Lu1 Lu1 43.2(3) . 4_575
C3 Lu1 Lu1 43.6(3) . 4_575
C4 Lu1 Lu1 166.9(3) . 4_575
C5 Lu1 Lu1 137.6(3) . 4_575
C8 Lu1 Lu1 140.3(3) . 4_575
C7 Lu1 Lu1 115.5(3) . 4_575
C6 Lu1 Lu1 114.1(3) . 4_575
Lu2 Lu1 Lu1 58.240(12) . 4_575
Lu3 Lu1 Lu1 58.283(12) . 4_575
C1 Lu1 H2 23.1 . .
C2 Lu1 H2 108.5 . .
C3 Lu1 H2 106.4 . .
C4 Lu1 H2 82.7 . .
C5 Lu1 H2 102.1 . .
C8 Lu1 H2 99.8 . .
C7 Lu1 H2 130.9 . .
C6 Lu1 H2 132.9 . .
Lu2 Lu1 H2 64.8 . .
Lu3 Lu1 H2 62.8 . .
Lu1 Lu1 H2 110.4 4_575 .
C1 Lu1 H4 112.5 . .
C2 Lu1 H4 22.2 . .
C3 Lu1 H4 83.6 . .
C4 Lu1 H4 123.9 . .
C5 Lu1 H4 91.4 . .
C8 Lu1 H4 125.2 . .
C7 Lu1 H4 94.8 . .
C6 Lu1 H4 75.5 . .
Lu2 Lu1 H4 66.7 . .
Lu3 Lu1 H4 103.4 . .
Lu1 Lu1 H4 46.6 4_575 .
H2 Lu1 H4 130.4 . .
C2 Lu2 C1 90.5(4) . 4_575
C2 Lu2 C1 90.5(4) . .
C1 Lu2 C1 86.4(6) 4_575 .
C2 Lu2 C16 102.5(6) . .
C1 Lu2 C16 135.2(3) 4_575 .
C1 Lu2 C16 135.2(3) . .
C2 Lu2 C17 118.2(5) . .
C1 Lu2 C17 148.9(4) 4_575 .
C1 Lu2 C17 103.6(4) . .
C16 Lu2 C17 33.0(4) . .
C2 Lu2 C17 118.2(5) . 4_575
C1 Lu2 C17 103.6(4) 4_575 4_575
C1 Lu2 C17 148.9(4) . 4_575
C16 Lu2 C17 33.0(4) . 4_575
C17 Lu2 C17 54.1(6) . 4_575
C2 Lu2 C18 149.8(5) . 4_575
C1 Lu2 C18 96.4(4) 4_575 4_575
C1 Lu2 C18 119.2(5) . 4_575
C16 Lu2 C18 53.2(5) . 4_575
C17 Lu2 C18 53.0(4) . 4_575
C17 Lu2 C18 31.6(5) 4_575 4_575
C2 Lu2 C18 149.8(5) . .
C1 Lu2 C18 119.2(5) 4_575 .
C1 Lu2 C18 96.4(4) . .
C16 Lu2 C18 53.2(5) . .
C17 Lu2 C18 31.6(5) . .
C17 Lu2 C18 53.0(4) 4_575 .
C18 Lu2 C18 31.9(7) 4_575 .
C2 Lu2 Lu1 46.3(3) . 4_575
C1 Lu2 Lu1 44.4(3) 4_575 4_575
C1 Lu2 Lu1 90.4(3) . 4_575
C16 Lu2 Lu1 129.2(3) . 4_575
C17 Lu2 Lu1 160.0(3) . 4_575
C17 Lu2 Lu1 117.5(3) 4_575 4_575
C18 Lu2 Lu1 131.4(4) 4_575 4_575
C18 Lu2 Lu1 162.0(4) . 4_575
C2 Lu2 Lu1 46.3(3) . .
C1 Lu2 Lu1 90.4(3) 4_575 .
C1 Lu2 Lu1 44.4(3) . .
C16 Lu2 Lu1 129.2(3) . .
C17 Lu2 Lu1 117.5(3) . .
C17 Lu2 Lu1 160.0(3) 4_575 .
C18 Lu2 Lu1 162.0(4) 4_575 .
C18 Lu2 Lu1 131.4(4) . .
Lu1 Lu2 Lu1 63.52(2) 4_575 .
C2 Lu2 Lu3 87.2(4) . .
C1 Lu2 Lu3 43.3(3) 4_575 .
C1 Lu2 Lu3 43.3(3) . .
C16 Lu2 Lu3 170.3(4) . .
C17 Lu2 Lu3 141.0(3) . .
C17 Lu2 Lu3 141.0(3) 4_575 .
C18 Lu2 Lu3 117.6(3) 4_575 .
C18 Lu2 Lu3 117.6(3) . .
Lu1 Lu2 Lu3 58.135(18) 4_575 .
Lu1 Lu2 Lu3 58.135(18) . .
C3 Lu3 C1 90.7(4) . .
C3 Lu3 C1 90.7(4) . 4_575
C1 Lu3 C1 85.4(6) . 4_575
C3 Lu3 C24 118.6(5) . 4_575
C1 Lu3 C24 148.1(4) . 4_575
C1 Lu3 C24 105.0(4) 4_575 4_575
C3 Lu3 C24 118.6(5) . .
C1 Lu3 C24 105.0(4) . .
C1 Lu3 C24 148.1(4) 4_575 .
C24 Lu3 C24 51.6(7) 4_575 .
C3 Lu3 C23 103.1(6) . .
C1 Lu3 C23 135.5(3) . .
C1 Lu3 C23 135.5(3) 4_575 .
C24 Lu3 C23 31.7(4) 4_575 .
C24 Lu3 C23 31.7(4) . .
C3 Lu3 C25 150.1(5) . 4_575
C1 Lu3 C25 118.7(4) . 4_575
C1 Lu3 C25 96.8(4) 4_575 4_575
C24 Lu3 C25 31.5(4) 4_575 4_575
C24 Lu3 C25 51.6(5) . 4_575
C23 Lu3 C25 52.6(5) . 4_575
C3 Lu3 C25 150.1(5) . .
C1 Lu3 C25 96.8(4) . .
C1 Lu3 C25 118.7(4) 4_575 .
C24 Lu3 C25 51.6(5) 4_575 .
C24 Lu3 C25 31.5(4) . .
C23 Lu3 C25 52.6(5) . .
C25 Lu3 C25 30.9(8) 4_575 .
C3 Lu3 Lu1 46.5(3) . .
C1 Lu3 Lu1 44.3(3) . .
C1 Lu3 Lu1 89.9(3) 4_575 .
C24 Lu3 Lu1 160.0(3) 4_575 .
C24 Lu3 Lu1 118.8(3) . .
C23 Lu3 Lu1 130.0(3) . .
C25 Lu3 Lu1 161.3(4) 4_575 .
C25 Lu3 Lu1 131.9(4) . .
C3 Lu3 Lu1 46.5(3) . 4_575
C1 Lu3 Lu1 89.9(3) . 4_575
C1 Lu3 Lu1 44.3(3) 4_575 4_575
C24 Lu3 Lu1 118.8(3) 4_575 4_575
C24 Lu3 Lu1 160.0(3) . 4_575
C23 Lu3 Lu1 130.0(3) . 4_575
C25 Lu3 Lu1 131.9(4) 4_575 4_575
C25 Lu3 Lu1 161.3(4) . 4_575
Lu1 Lu3 Lu1 63.43(2) . 4_575
C3 Lu3 Lu2 87.5(4) . .
C1 Lu3 Lu2 42.8(3) . .
C1 Lu3 Lu2 42.8(3) 4_575 .
C24 Lu3 Lu2 141.5(3) 4_575 .
C24 Lu3 Lu2 141.5(3) . .
C23 Lu3 Lu2 169.4(4) . .
C25 Lu3 Lu2 117.4(3) 4_575 .
C25 Lu3 Lu2 117.4(3) . .
Lu1 Lu3 Lu2 58.024(17) . .
Lu1 Lu3 Lu2 58.024(17) 4_575 .
C3 Lu3 H6 23.3 . .
C1 Lu3 H6 107.6 . .
C1 Lu3 H6 107.6 4_575 .
C24 Lu3 H6 98.0 4_575 .
C24 Lu3 H6 98.0 . .
C23 Lu3 H6 79.8 . .
C25 Lu3 H6 129.0 4_575 .
C25 Lu3 H6 129.0 . .
Lu1 Lu3 H6 64.3 . .
Lu1 Lu3 H6 64.3 4_575 .
Lu2 Lu3 H6 110.8 . .
C15 Si1 C14 106.6(9) . .
C15 Si1 C4 107.9(7) . .
C14 Si1 C4 113.9(7) . .
C15 Si1 C13 109.0(9) . .
C14 Si1 C13 106.5(9) . .
C4 Si1 C13 112.7(8) . .
C22 Si2 C22 88(3) . 4_575
C22 Si2 C21 103.3(18) . .
C22 Si2 C21 126.8(18) 4_575 .
C22 Si2 C21 126.8(18) . 4_575
C22 Si2 C21 103.3(18) 4_575 4_575
C21 Si2 C21 31(2) . 4_575
C22 Si2 C16 115.4(14) . .
C22 Si2 C16 115.4(14) 4_575 .
C21 Si2 C16 106.2(12) . .
C21 Si2 C16 106.2(12) 4_575 .
C22 Si2 C36 21(2) . .
C22 Si2 C36 108(3) 4_575 .
C21 Si2 C36 86(3) . .
C21 Si2 C36 114(3) 4_575 .
C16 Si2 C36 109.9(11) . .
C22 Si2 C36 108(3) . 4_575
C22 Si2 C36 21(2) 4_575 4_575
C21 Si2 C36 114(3) . 4_575
C21 Si2 C36 86(3) 4_575 4_575
C16 Si2 C36 109.9(11) . 4_575
C36 Si2 C36 127(3) . 4_575
C29 Si3 C29 104.7(12) . 4_575
C29 Si3 C28 108.2(8) . .
C29 Si3 C28 108.2(8) 4_575 .
C29 Si3 C23 114.8(6) . .
C29 Si3 C23 114.8(6) 4_575 .
C28 Si3 C23 105.9(10) . .
Lu1 C1 Lu2 89.5(4) . .
Lu1 C1 Lu3 89.1(4) . .
Lu2 C1 Lu3 93.9(4) . .
Lu1 C1 H1 177.5 . .
Lu2 C1 H1 89.3 . .
Lu3 C1 H1 93.1 . .
Lu1 C1 H2 90.4 . .
Lu2 C1 H2 138.3 . .
Lu3 C1 H2 127.9 . .
H1 C1 H2 89.1 . .
Lu2 C2 Lu1 89.2(5) . 4_575
Lu2 C2 Lu1 89.2(5) . .
Lu1 C2 Lu1 93.5(6) 4_575 .
Lu2 C2 H4 175.1 . .
Lu1 C2 H4 87.4 4_575 .
Lu1 C2 H4 87.4 . .
Lu2 C2 H3 116.4 . .
Lu1 C2 H3 128.3 4_575 .
Lu1 C2 H3 128.3 . .
H4 C2 H3 68.5 . .
Lu3 C3 Lu1 88.7(4) . .
Lu3 C3 Lu1 88.7(4) . 4_575
Lu1 C3 Lu1 92.9(5) . 4_575
Lu3 C3 H5 170.7 . .
Lu1 C3 H5 84.9 . .
Lu1 C3 H5 84.9 4_575 .
Lu3 C3 H6 87.8 . .
Lu1 C3 H6 133.4 . .
Lu1 C3 H6 133.4 4_575 .
H5 C3 H6 101.5 . .
C8 C4 C5 106.4(11) . .
C8 C4 Si1 128.4(10) . .
C5 C4 Si1 123.6(9) . .
C8 C4 Lu1 75.1(7) . .
C5 C4 Lu1 74.8(7) . .
Si1 C4 Lu1 126.8(6) . .
C6 C5 C4 108.0(12) . .
C6 C5 C9 125.5(12) . .
C4 C5 C9 126.4(12) . .
C6 C5 Lu1 76.0(7) . .
C4 C5 Lu1 72.5(7) . .
C9 C5 Lu1 120.5(9) . .
C7 C6 C5 107.8(12) . .
C7 C6 C10 126.1(14) . .
C5 C6 C10 126.1(14) . .
C7 C6 Lu1 73.6(7) . .
C5 C6 Lu1 72.5(7) . .
C10 C6 Lu1 121.0(9) . .
C6 C7 C8 110.0(12) . .
C6 C7 C11 126.6(16) . .
C8 C7 C11 122.9(16) . .
C6 C7 Lu1 75.4(7) . .
C8 C7 Lu1 73.6(7) . .
C11 C7 Lu1 124.0(10) . .
C7 C8 C4 107.8(12) . .
C7 C8 C12 125.9(13) . .
C4 C8 C12 126.3(13) . .
C7 C8 Lu1 75.1(7) . .
C4 C8 Lu1 72.5(7) . .
C12 C8 Lu1 119.4(9) . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.4 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 109.3 . .
C6 C10 H10B 109.9 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.2 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C11 H11A 109.2 . .
C7 C11 H11B 109.0 . .
H11A C11 H11B 109.5 . .
C7 C11 H11C 110.2 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C12 H12A 109.6 . .
C8 C12 H12B 109.3 . .
H12A C12 H12B 109.5 . .
C8 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si1 C13 H13A 109.8 . .
Si1 C13 H13B 109.2 . .
H13A C13 H13B 109.5 . .
Si1 C13 H13C 109.4 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si1 C14 H14A 109.7 . .
Si1 C14 H14B 109.1 . .
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 109.4 . .
H15A C15 H15B 109.5 . .
Si1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C17 107.5(17) 4_575 .
C17 C16 Si2 125.4(9) 4_575 .
C17 C16 Si2 125.4(9) . .
C17 C16 Lu2 74.9(9) 4_575 .
C17 C16 Lu2 74.9(9) . .
Si2 C16 Lu2 127.4(9) . .
C18 C17 C16 107.1(13) . .
C18 C17 C19 125.2(14) . .
C16 C17 C19 127.5(14) . .
C18 C17 Lu2 74.8(7) . .
C16 C17 Lu2 72.2(8) . .
C19 C17 Lu2 122.0(9) . .
C17 C18 C18 109.1(9) . 4_575
C17 C18 C20 125.0(17) . .
C18 C18 C20 125.9(12) 4_575 .
C17 C18 Lu2 73.7(7) . .
C18 C18 Lu2 74.1(4) 4_575 .
C20 C18 Lu2 120.7(10) . .
C17 C19 H19A 109.1 . .
C17 C19 H19B 109.4 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.9 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.1 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.9 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C21 C21 Si2 74.6(12) 4_575 .
C21 C21 H21 59.8 4_575 .
Si2 C21 H21 124.9 . .
C21 C21 H22 165.3 4_575 .
Si2 C21 H22 119.6 . .
H21 C21 H22 109.7 . .
C21 C21 H23 61.4 4_575 .
Si2 C21 H23 101.7 . .
H21 C21 H23 83.1 . .
H22 C21 H23 108.9 . .
Si2 C22 H22A 109.5 . .
Si2 C22 H22B 109.5 . .
Si2 C22 H22C 109.5 . .
Si2 C36 H36A 109.5 . .
Si2 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si2 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C24 C23 C24 104.8(17) 4_575 .
C24 C23 Si3 127.5(9) 4_575 .
C24 C23 Si3 127.5(9) . .
C24 C23 Lu3 72.9(8) 4_575 .
C24 C23 Lu3 72.9(8) . .
Si3 C23 Lu3 123.5(9) . .
C23 C24 C25 110.4(14) . .
C23 C24 C26 125.8(13) . .
C25 C24 C26 123.6(14) . .
C23 C24 Lu3 75.5(8) . .
C25 C24 Lu3 76.8(7) . .
C26 C24 Lu3 118.8(10) . .
C25 C25 C24 107.2(9) 4_575 .
C25 C25 C27 126.2(10) 4_575 .
C24 C25 C27 126.6(16) . .
C25 C25 Lu3 74.5(4) 4_575 .
C24 C25 Lu3 71.8(7) . .
C27 C25 Lu3 120.9(9) . .
C24 C26 H26A 109.1 . .
C24 C26 H26B 110.1 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.1 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 107.1 . .
C25 C27 H27B 119.0 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 101.9 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si3 C28 H28A 109.6 . .
Si3 C28 H28B 109.6 . .
H28A C28 H28B 109.5 . .
Si3 C28 H28C 109.2 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si3 C29 H29A 109.5 . .
Si3 C29 H29B 109.0 . .
H29A C29 H29B 109.5 . .
Si3 C29 H29C 109.9 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C35 120.0 . .
C31 C30 H30 119.8 . .
C35 C30 H30 120.2 . .
C30 C31 C32 120.0 . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C34 C33 C32 120.0 . .
C34 C33 H33 120.0 . .
C32 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
Lu1 C1 2.319(11) .
Lu1 C2 2.394(11) .
Lu1 C3 2.407(11) .
Lu1 C4 2.561(13) .
Lu1 C5 2.592(12) .
Lu1 C8 2.595(12) .
Lu1 C7 2.614(13) .
Lu1 C6 2.638(12) .
Lu1 Lu2 3.3136(8) .
Lu1 Lu3 3.3176(8) .
Lu1 Lu1 3.4883(11) 4_575
Lu1 H2 2.5292 .
Lu1 H4 2.5390 .
Lu2 C2 2.324(16) .
Lu2 C1 2.388(12) 4_575
Lu2 C1 2.388(12) .
Lu2 C16 2.575(18) .
Lu2 C17 2.611(12) .
Lu2 C17 2.611(12) 4_575
Lu2 C18 2.625(13) 4_575
Lu2 C18 2.625(13) .
Lu2 Lu1 3.3136(8) 4_575
Lu2 Lu3 3.5062(11) .
Lu3 C3 2.339(15) .
Lu3 C1 2.411(12) .
Lu3 C1 2.411(12) 4_575
Lu3 C24 2.587(12) 4_575
Lu3 C24 2.587(12) .
Lu3 C23 2.620(17) .
Lu3 C25 2.651(12) 4_575
Lu3 C25 2.651(12) .
Lu3 Lu1 3.3176(8) 4_575
Lu3 H6 2.5046 .
Si1 C15 1.863(15) .
Si1 C14 1.881(17) .
Si1 C4 1.882(14) .
Si1 C13 1.889(17) .
Si2 C22 1.82(4) .
Si2 C22 1.82(4) 4_575
Si2 C21 1.87(3) .
Si2 C21 1.87(3) 4_575
Si2 C16 1.88(2) .
Si2 C36 1.99(2) .
Si2 C36 1.99(2) 4_575
Si3 C29 1.850(17) .
Si3 C29 1.850(17) 4_575
Si3 C28 1.86(3) .
Si3 C23 1.87(2) .
C1 H1 1.0467 .
C1 H2 0.9938 .
C2 Lu1 2.394(11) 4_575
C2 H4 0.9595 .
C2 H3 1.0839 .
C3 Lu1 2.407(11) 4_575
C3 H5 1.1623 .
C3 H6 0.9919 .
C4 C8 1.438(18) .
C4 C5 1.454(17) .
C5 C6 1.419(18) .
C5 C9 1.493(19) .
C6 C7 1.40(2) .
C6 C10 1.53(2) .
C7 C8 1.40(2) .
C7 C11 1.53(2) .
C8 C12 1.51(2) .
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 0.9799 .
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 1.471(18) 4_575
C16 C17 1.471(18) .
C17 C18 1.42(2) .
C17 C19 1.48(2) .
C18 C18 1.44(3) 4_575
C18 C20 1.52(2) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C21 1.00(8) 4_575
C21 H21 0.9910 .
C21 H22 1.0475 .
C21 H23 1.0417 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C23 C24 1.422(19) 4_575
C23 C24 1.422(19) .
C24 C25 1.42(2) .
C24 C26 1.56(2) .
C25 C25 1.41(3) 4_575
C25 C27 1.502(15) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C30 H30 0.9499 .
C31 C32 1.3900 .
C31 H31 0.9501 .
C32 C33 1.3900 .
C32 H32 0.9499 .
C33 C34 1.3900 .
C33 H33 0.9500 .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 H35 0.9500 .
