#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:16:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178696 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/07/4080716.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_4080716
loop_
_publ_author_name
'Peterson, Jeffrey K.'
'MacDonald, Matthew R.'
'Ziller, Joseph W.'
'Evans, William J.'
_publ_contact_author
; 
Professor William J. Evans
Department of Chemistry
1102 Natural Sciences II
University of California, Irvine
Irvine, CA 92697-2025
;
_publ_section_title
;
 Synthetic Aspects of (C5H4SiMe3)3Ln Rare-Earth Chemistry: Formation of
 (C5H4SiMe3)3Lu via [(C5H4SiMe3)2Ln]+Metallocene Precursors
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2625
_journal_paper_doi               10.1021/om400116d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C82 H130 Lu4 Si8'
_chemical_formula_weight         2040.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                101.1002(6)
_cell_angle_beta                 99.6938(6)
_cell_angle_gamma                107.1921(5)
_cell_formula_units_Z            1
_cell_length_a                   10.7315(6)
_cell_length_b                   12.7032(7)
_cell_length_c                   17.8457(10)
_cell_measurement_reflns_used    9352
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.19
_cell_volume                     2213.8(2)
_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      143(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.923
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25916
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    4.567
_exptl_absorpt_correction_T_max  0.5072
_exptl_absorpt_correction_T_min  0.3936
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.359
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         10160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0229P)²+2.9393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                9349
_reflns_number_total             10160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400116d_si_003.cif
_cod_data_source_block           jkp3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4080716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.187337(10) 0.320947(8) 0.627461(6) 0.01783(3) Uani 1 1 d . A .
Lu2 Lu 0.721468(10) 0.749713(8) 0.717888(6) 0.01889(3) Uani 1 1 d . . .
Si1 Si 0.29121(10) 0.35571(7) 0.86069(5) 0.03510(19) Uani 1 1 d . . .
Si2 Si -0.21880(7) 0.23854(6) 0.59582(5) 0.02509(15) Uani 1 1 d . . .
Si3 Si 1.12993(7) 0.84034(6) 0.78640(4) 0.02336(14) Uani 1 1 d . . .
Si4 Si 0.69896(8) 0.99008(7) 0.89331(5) 0.02758(16) Uani 1 1 d . . .
C1 C 0.3317(3) 0.2333(3) 0.71562(16) 0.0301(6) Uani 1 1 d . . .
H1A H 0.4319 0.2642 0.7343 0.036 Uiso 1 1 calc R A .
C2 C 0.2607(4) 0.1462(3) 0.64804(19) 0.0410(8) Uani 1 1 d . A .
H2A H 0.3008 0.1033 0.6117 0.049 Uiso 1 1 calc R . .
C3 C 0.1250(4) 0.1180(2) 0.64719(19) 0.0423(8) Uani 1 1 d . . .
H3A H 0.0519 0.0495 0.6109 0.051 Uiso 1 1 calc R A .
C4 C 0.1110(3) 0.1880(3) 0.71425(19) 0.0350(7) Uani 1 1 d . A .
H4A H 0.0264 0.1762 0.7331 0.042 Uiso 1 1 calc R . .
C5 C 0.2410(3) 0.2634(2) 0.75891(15) 0.0229(5) Uani 1 1 d . A .
C6 C 0.1364(6) 0.2930(5) 0.9042(4) 0.0264(11) Uiso 0.50 1 d P A 1
H6A H 0.0555 0.2987 0.8729 0.040 Uiso 0.50 1 calc PR A 1
H6B H 0.1535 0.3364 0.9588 0.040 Uiso 0.50 1 calc PR A 1
H6C H 0.1234 0.2129 0.9025 0.040 Uiso 0.50 1 calc PR A 1
C7 C 0.4359(6) 0.3357(5) 0.9141(4) 0.0284(12) Uiso 0.50 1 d P A 1
H7A H 0.4204 0.2540 0.9063 0.043 Uiso 0.50 1 calc PR A 1
H7B H 0.4518 0.3715 0.9702 0.043 Uiso 0.50 1 calc PR A 1
H7C H 0.5145 0.3708 0.8949 0.043 Uiso 0.50 1 calc PR A 1
C6A C 0.1961(11) 0.3065(9) 0.9244(6) 0.066(2) Uiso 0.50 1 d P A 2
H6AA H 0.1019 0.2971 0.9034 0.098 Uiso 0.50 1 calc PR A 2
H6AB H 0.2297 0.3617 0.9761 0.098 Uiso 0.50 1 calc PR A 2
H6AC H 0.2031 0.2330 0.9298 0.098 Uiso 0.50 1 calc PR A 2
C7A C 0.4814(10) 0.3671(9) 0.8977(6) 0.064(2) Uiso 0.50 1 d P A 2
H7AA H 0.5345 0.4001 0.8630 0.096 Uiso 0.50 1 calc PR A 2
H7AB H 0.4858 0.2909 0.8969 0.096 Uiso 0.50 1 calc PR A 2
H7AC H 0.5178 0.4160 0.9515 0.096 Uiso 0.50 1 calc PR A 2
C8 C 0.3114(3) 0.5090(2) 0.86869(17) 0.0338(6) Uani 1 1 d . A .
H8A H 0.2247 0.5153 0.8466 0.051 Uiso 1 1 calc R . .
H8B H 0.3769 0.5403 0.8396 0.051 Uiso 1 1 calc R . .
H8C H 0.3433 0.5517 0.9242 0.051 Uiso 1 1 calc R . .
C9 C 0.0355(3) 0.4197(2) 0.68819(16) 0.0233(5) Uani 1 1 d . . .
H9A H 0.0152 0.4176 0.7407 0.028 Uiso 1 1 calc R A .
C10 C 0.1397(3) 0.5057(2) 0.67460(17) 0.0258(5) Uani 1 1 d . A .
H10A H 0.2031 0.5751 0.7153 0.031 Uiso 1 1 calc R . .
C11 C 0.1218(3) 0.4890(2) 0.59256(18) 0.0283(6) Uani 1 1 d . . .
H11A H 0.1716 0.5440 0.5656 0.034 Uiso 1 1 calc R A .
C12 C 0.0069(3) 0.3926(2) 0.55583(16) 0.0250(5) Uani 1 1 d . A .
H12A H -0.0360 0.3668 0.4982 0.030 Uiso 1 1 calc R . .
C13 C -0.0492(3) 0.3471(2) 0.61482(15) 0.0216(5) Uani 1 1 d . A .
C14 C -0.2342(3) 0.1015(2) 0.52705(18) 0.0356(7) Uani 1 1 d . . .
H14A H -0.1752 0.0661 0.5526 0.053 Uiso 1 1 calc R . .
H14B H -0.2080 0.1168 0.4791 0.053 Uiso 1 1 calc R . .
H14C H -0.3275 0.0497 0.5134 0.053 Uiso 1 1 calc R . .
C15 C -0.3428(3) 0.2949(3) 0.5450(2) 0.0426(8) Uani 1 1 d . . .
H15A H -0.3335 0.3699 0.5772 0.064 Uiso 1 1 calc R . .
H15B H -0.4341 0.2422 0.5375 0.064 Uiso 1 1 calc R . .
H15C H -0.3255 0.3021 0.4937 0.064 Uiso 1 1 calc R . .
C16 C -0.2600(3) 0.2168(3) 0.69037(19) 0.0354(7) Uani 1 1 d . . .
H16A H -0.2009 0.1809 0.7152 0.053 Uiso 1 1 calc R . .
H16B H -0.3538 0.1675 0.6800 0.053 Uiso 1 1 calc R . .
H16C H -0.2469 0.2907 0.7256 0.053 Uiso 1 1 calc R . .
C17 C 0.4199(3) 0.4430(3) 0.6295(2) 0.0352(7) Uani 1 1 d . . .
H17A H 0.4785 0.3959 0.6252 0.042 Uiso 1 1 calc R A .
H17B H 0.4173 0.4778 0.5845 0.042 Uiso 1 1 calc R . .
C18 C 0.4691(3) 0.5256(3) 0.69801(19) 0.0343(6) Uani 1 1 d . A .
H18A H 0.4976 0.5020 0.7433 0.041 Uiso 1 1 calc R . .
C19 C 0.4835(3) 0.6418(2) 0.71082(19) 0.0306(6) Uani 1 1 d . . .
H19A H 0.4597 0.6685 0.7606 0.037 Uiso 1 1 calc R A .
H19B H 0.4232 0.6536 0.6672 0.037 Uiso 1 1 calc R . .
C20 C 0.1700(3) 0.2232(2) 0.48962(16) 0.0282(6) Uani 1 1 d . . .
H20A H 0.2348 0.1817 0.4885 0.034 Uiso 1 1 calc R A .
H20B H 0.0784 0.1673 0.4663 0.034 Uiso 1 1 calc R . .
C21 C 0.1975(3) 0.3040(2) 0.44580(15) 0.0262(5) Uani 1 1 d . A .
H21A H 0.1258 0.3301 0.4290 0.031 Uiso 1 1 calc R . .
C22 C 0.3151(3) 0.3513(2) 0.42357(16) 0.0274(6) Uani 1 1 d . . .
H22A H 0.3918 0.3403 0.4565 0.033 Uiso 1 1 calc R A .
H22B H 0.3343 0.4340 0.4296 0.033 Uiso 1 1 calc R . .
C23 C 0.8906(3) 0.6377(2) 0.73656(16) 0.0242(5) Uani 1 1 d . . .
H23A H 0.9242 0.6004 0.6935 0.029 Uiso 1 1 calc R A .
C24 C 0.7814(3) 0.5825(2) 0.76475(17) 0.0284(6) Uani 1 1 d . A .
H24A H 0.7256 0.4998 0.7457 0.034 Uiso 1 1 calc R . .
C25 C 0.7772(3) 0.6593(2) 0.83200(17) 0.0290(6) Uani 1 1 d . . .
H25A H 0.7197 0.6394 0.8694 0.035 Uiso 1 1 calc R A .
C26 C 0.8849(3) 0.7618(2) 0.84541(15) 0.0244(5) Uani 1 1 d . A .
H26A H 0.9158 0.8260 0.8941 0.029 Uiso 1 1 calc R . .
C27 C 0.9570(3) 0.7507(2) 0.78576(16) 0.0232(5) Uani 1 1 d . A .
C28 C 1.2499(3) 0.7883(3) 0.84489(18) 0.0322(6) Uani 1 1 d . . .
H28A H 1.2241 0.7054 0.8252 0.048 Uiso 1 1 calc R . .
H28B H 1.2473 0.8071 0.9004 0.048 Uiso 1 1 calc R . .
H28C H 1.3410 0.8250 0.8397 0.048 Uiso 1 1 calc R . .
C29 C 1.1715(3) 0.9947(2) 0.83387(19) 0.0313(6) Uani 1 1 d . . .
H29A H 1.1333 1.0306 0.7964 0.047 Uiso 1 1 calc R . .
H29B H 1.2693 1.0318 0.8501 0.047 Uiso 1 1 calc R . .
H29C H 1.1338 1.0029 0.8801 0.047 Uiso 1 1 calc R . .
C30 C 1.1544(3) 0.8231(3) 0.68437(18) 0.0343(6) Uani 1 1 d . . .
H30A H 1.0919 0.8500 0.6531 0.051 Uiso 1 1 calc R . .
H30B H 1.1373 0.7424 0.6604 0.051 Uiso 1 1 calc R . .
H30C H 1.2470 0.8678 0.6860 0.051 Uiso 1 1 calc R . .
C31 C 0.8295(3) 0.9687(2) 0.76297(17) 0.0251(5) Uani 1 1 d . . .
H31A H 0.9216 1.0108 0.7977 0.030 Uiso 1 1 calc R A .
C32 C 0.7991(3) 0.9400(2) 0.68093(18) 0.0318(6) Uani 1 1 d . A .
H32A H 0.8646 0.9601 0.6478 0.038 Uiso 1 1 calc R . .
C33 C 0.6583(3) 0.9000(2) 0.65437(17) 0.0341(7) Uani 1 1 d . . .
H33A H 0.6073 0.8850 0.5989 0.041 Uiso 1 1 calc R A .
C34 C 0.6028(3) 0.9032(2) 0.72029(17) 0.0277(6) Uani 1 1 d . A .
H34A H 0.5056 0.8888 0.7189 0.033 Uiso 1 1 calc R . .
C35 C 0.7089(3) 0.9454(2) 0.78961(16) 0.0223(5) Uani 1 1 d . A .
C36 C 0.8698(3) 1.0798(3) 0.95385(19) 0.0392(7) Uani 1 1 d . . .
H36A H 0.9025 1.1476 0.9345 0.059 Uiso 1 1 calc R . .
H36B H 0.9309 1.0360 0.9501 0.059 Uiso 1 1 calc R . .
H36C H 0.8662 1.1033 1.0088 0.059 Uiso 1 1 calc R . .
C37 C 0.5869(4) 1.0779(3) 0.8950(2) 0.0452(8) Uani 1 1 d . . .
H37A H 0.6253 1.1450 0.8760 0.068 Uiso 1 1 calc R . .
H37B H 0.5788 1.1025 0.9489 0.068 Uiso 1 1 calc R . .
H37C H 0.4979 1.0323 0.8609 0.068 Uiso 1 1 calc R . .
C38 C 0.6337(3) 0.8683(3) 0.93660(19) 0.0380(7) Uani 1 1 d . . .
H38A H 0.6996 0.8293 0.9430 0.057 Uiso 1 1 calc R . .
H38B H 0.5490 0.8146 0.9015 0.057 Uiso 1 1 calc R . .
H38C H 0.6182 0.8970 0.9880 0.057 Uiso 1 1 calc R . .
C39 C 0.0034(4) 0.5534(3) 0.9394(2) 0.0445(8) Uani 1 1 d . . .
H39A H 0.0055 0.5903 0.8979 0.053 Uiso 1 1 calc R . .
C40 C -0.1054(4) 0.4604(3) 0.9343(2) 0.0444(8) Uani 1 1 d . . .
H40A H -0.1782 0.4324 0.8890 0.053 Uiso 1 1 calc R . .
C41 C -0.1096(4) 0.4066(3) 0.9955(2) 0.0448(8) Uani 1 1 d . . .
H41A H -0.1855 0.3426 0.9922 0.054 Uiso 1 1 calc R . .
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
Cnt1 Lu1 C17 106.1 . .
Cnt2 Lu1 C17 108.4 . .
Cnt1 Lu1 C20 103.6 . .
Cnt2 Lu2 C20 108.1 . .
Cnt1 Lu1 Cnt2 133.6 . .
Cnt3 Lu2 C19 108.5 . .
Cnt4 Lu2 C19 103.0 . .
Cnt3 Lu2 C22' 107.4 . .
Cnt4 Lu2 C22' 107.4 . .
Cnt3 Lu2 Cnt4 133.0 . .
C20 Lu1 C17 87.25(10) . .
C20 Lu1 C4 114.94(10) . .
C17 Lu1 C4 129.51(10) . .
C20 Lu1 C10 126.89(9) . .
C17 Lu1 C10 87.52(9) . .
C4 Lu1 C10 108.73(10) . .
C20 Lu1 C3 83.99(10) . .
C17 Lu1 C3 124.68(12) . .
C4 Lu1 C3 31.80(11) . .
C10 Lu1 C3 138.66(11) . .
C20 Lu1 C9 131.31(9) . .
C17 Lu1 C9 117.94(9) . .
C4 Lu1 C9 81.84(10) . .
C10 Lu1 C9 31.67(8) . .
C3 Lu1 C9 108.26(11) . .
C20 Lu1 C11 95.14(9) . .
C17 Lu1 C11 83.68(10) . .
C4 Lu1 C11 133.67(10) . .
C10 Lu1 C11 31.77(9) . .
C3 Lu1 C11 151.43(11) . .
C9 Lu1 C11 52.17(9) . .
C20 Lu1 C5 131.22(9) . .
C17 Lu1 C5 98.94(10) . .
C4 Lu1 C5 32.06(9) . .
C10 Lu1 C5 101.79(9) . .
C3 Lu1 C5 52.81(9) . .
C9 Lu1 C5 87.93(8) . .
C11 Lu1 C5 133.56(9) . .
C20 Lu1 C12 81.17(9) . .
C17 Lu1 C12 110.74(10) . .
C4 Lu1 C12 116.92(9) . .
C10 Lu1 C12 52.12(9) . .
C3 Lu1 C12 121.48(10) . .
C9 Lu1 C12 51.80(8) . .
C11 Lu1 C12 31.30(9) . .
C5 Lu1 C12 137.60(8) . .
C20 Lu1 C2 79.01(10) . .
C17 Lu1 C2 93.80(12) . .
C4 Lu1 C2 51.91(11) . .
C10 Lu1 C2 154.10(10) . .
C3 Lu1 C2 30.94(12) . .
C9 Lu1 C2 133.67(10) . .
C11 Lu1 C2 173.76(10) . .
C5 Lu1 C2 52.42(9) . .
C12 Lu1 C2 147.49(10) . .
C20 Lu1 C13 101.05(9) . .
C17 Lu1 C13 135.76(9) . .
C4 Lu1 C13 86.24(9) . .
C10 Lu1 C13 52.75(8) . .
C3 Lu1 C13 99.49(11) . .
C9 Lu1 C13 31.66(8) . .
C11 Lu1 C13 52.51(8) . .
C5 Lu1 C13 106.87(8) . .
C12 Lu1 C13 31.59(8) . .
C2 Lu1 C13 130.42(10) . .
C20 Lu1 C1 105.28(9) . .
C17 Lu1 C1 79.78(11) . .
C4 Lu1 C1 51.51(10) . .
C10 Lu1 C1 125.54(9) . .
C3 Lu1 C1 50.91(10) . .
C9 Lu1 C1 119.13(8) . .
C11 Lu1 C1 152.89(10) . .
C5 Lu1 C1 31.61(8) . .
C12 Lu1 C1 168.20(9) . .
C2 Lu1 C1 30.58(9) . .
C13 Lu1 C1 136.64(9) . .
C19 Lu2 C22 88.53(10) . 2_666
C19 Lu2 C32 124.15(10) . .
C22 Lu2 C32 88.60(9) 2_666 .
C19 Lu2 C26 113.28(10) . .
C22 Lu2 C26 133.07(9) 2_666 .
C32 Lu2 C26 108.74(9) . .
C19 Lu2 C31 124.82(9) . .
C22 Lu2 C31 119.60(9) 2_666 .
C32 Lu2 C31 31.48(9) . .
C26 Lu2 C31 82.45(9) . .
C19 Lu2 C25 84.96(10) . .
C22 Lu2 C25 122.30(9) 2_666 .
C32 Lu2 C25 139.80(10) . .
C26 Lu2 C25 31.65(8) . .
C31 Lu2 C25 110.61(9) . .
C19 Lu2 C33 92.95(10) . .
C22 Lu2 C33 81.81(9) 2_666 .
C32 Lu2 C33 31.64(10) . .
C26 Lu2 C33 133.99(9) . .
C31 Lu2 C33 51.76(9) . .
C25 Lu2 C33 155.65(9) . .
C19 Lu2 C27 136.46(9) . .
C22 Lu2 C27 104.56(9) 2_666 .
C32 Lu2 C27 97.94(9) . .
C26 Lu2 C27 31.94(8) . .
C31 Lu2 C27 84.64(8) . .
C25 Lu2 C27 52.74(9) . .
C33 Lu2 C27 129.57(9) . .
C19 Lu2 C35 94.04(9) . .
C22 Lu2 C35 134.14(9) 2_666 .
C32 Lu2 C35 52.83(9) . .
C26 Lu2 C35 87.26(8) . .
C31 Lu2 C35 31.75(8) . .
C25 Lu2 C35 103.52(9) . .
C33 Lu2 C35 52.34(9) . .
C27 Lu2 C35 104.55(8) . .
C19 Lu2 C34 75.99(9) . .
C22 Lu2 C34 107.21(9) 2_666 .
C32 Lu2 C34 52.09(9) . .
C26 Lu2 C34 117.97(9) . .
C31 Lu2 C34 51.61(9) . .
C25 Lu2 C34 126.18(9) . .
C33 Lu2 C34 31.21(9) . .
C27 Lu2 C34 134.66(8) . .
C35 Lu2 C34 31.49(8) . .
C19 Lu2 C24 86.80(9) . .
C22 Lu2 C24 91.20(9) 2_666 .
C32 Lu2 C24 149.02(10) . .
C26 Lu2 C24 51.89(9) . .
C31 Lu2 C24 133.35(9) . .
C25 Lu2 C24 31.29(9) . .
C33 Lu2 C24 173.01(9) . .
C27 Lu2 C24 52.27(8) . .
C35 Lu2 C24 134.65(9) . .
C34 Lu2 C24 154.16(9) . .
C19 Lu2 C23 115.63(9) . .
C22 Lu2 C23 81.48(9) 2_666 .
C32 Lu2 C23 118.98(9) . .
C26 Lu2 C23 51.79(8) . .
C31 Lu2 C23 114.89(8) . .
C25 Lu2 C23 51.60(9) . .
C33 Lu2 C23 146.29(10) . .
C27 Lu2 C23 31.59(8) . .
C35 Lu2 C23 135.67(8) . .
C34 Lu2 C23 166.19(9) . .
C24 Lu2 C23 30.90(8) . .
C6A Si1 C7 91.7(4) . .
C6A Si1 C5 115.9(4) . .
C7 Si1 C5 109.0(2) . .
C6A Si1 C8 109.4(4) . .
C7 Si1 C8 113.2(2) . .
C5 Si1 C8 115.33(12) . .
C6A Si1 C6 18.3(4) . .
C7 Si1 C6 109.0(3) . .
C5 Si1 C6 103.0(2) . .
C8 Si1 C6 106.6(2) . .
C6A Si1 C7A 110.9(5) . .
C7 Si1 C7A 19.8(3) . .
C5 Si1 C7A 103.4(3) . .
C8 Si1 C7A 100.7(3) . .
C6 Si1 C7A 128.5(3) . .
C13 Si2 C16 110.35(13) . .
C13 Si2 C14 111.74(13) . .
C16 Si2 C14 111.91(14) . .
C13 Si2 C15 107.28(13) . .
C16 Si2 C15 108.82(16) . .
C14 Si2 C15 106.52(16) . .
C30 Si3 C27 110.50(13) . .
C30 Si3 C29 109.41(15) . .
C27 Si3 C29 113.57(13) . .
C30 Si3 C28 108.76(14) . .
C27 Si3 C28 107.00(13) . .
C29 Si3 C28 107.43(13) . .
C36 Si4 C35 108.61(14) . .
C36 Si4 C37 109.01(16) . .
C35 Si4 C37 107.27(14) . .
C36 Si4 C38 108.46(16) . .
C35 Si4 C38 113.67(13) . .
C37 Si4 C38 109.74(16) . .
C2 C1 C5 110.3(3) . .
C2 C1 Lu1 74.26(16) . .
C5 C1 Lu1 72.98(14) . .
C3 C2 C1 107.6(3) . .
C3 C2 Lu1 72.24(17) . .
C1 C2 Lu1 75.16(16) . .
C2 C3 C4 108.7(3) . .
C2 C3 Lu1 76.83(18) . .
C4 C3 Lu1 73.40(16) . .
C3 C4 C5 109.0(3) . .
C3 C4 Lu1 74.80(17) . .
C5 C4 Lu1 76.11(15) . .
C4 C5 C1 104.5(2) . .
C4 C5 Si1 129.1(2) . .
C1 C5 Si1 125.0(2) . .
C4 C5 Lu1 71.83(15) . .
C1 C5 Lu1 75.41(15) . .
Si1 C5 Lu1 127.75(12) . .
C10 C9 C13 109.4(2) . .
C10 C9 Lu1 73.27(14) . .
C13 C9 Lu1 76.05(14) . .
C9 C10 C11 107.8(2) . .
C9 C10 Lu1 75.06(14) . .
C11 C10 Lu1 75.05(15) . .
C12 C11 C10 108.0(2) . .
C12 C11 Lu1 75.68(15) . .
C10 C11 Lu1 73.18(15) . .
C11 C12 C13 109.1(2) . .
C11 C12 Lu1 73.02(14) . .
C13 C12 Lu1 74.73(14) . .
C9 C13 C12 105.6(2) . .
C9 C13 Si2 128.3(2) . .
C12 C13 Si2 124.6(2) . .
C9 C13 Lu1 72.29(14) . .
C12 C13 Lu1 73.68(14) . .
Si2 C13 Lu1 129.70(12) . .
C18 C17 Lu1 108.6(2) . .
C17 C18 C19 128.5(3) . .
C18 C19 Lu2 107.87(19) . .
C21 C20 Lu1 109.45(18) . .
C22 C21 C20 128.9(3) . .
C21 C22 Lu2 106.52(18) . 2_666
C24 C23 C27 109.3(2) . .
C24 C23 Lu2 74.54(15) . .
C27 C23 Lu2 73.22(14) . .
C23 C24 C25 107.9(2) . .
C23 C24 Lu2 74.56(15) . .
C25 C24 Lu2 72.75(16) . .
C24 C25 C26 107.9(2) . .
C24 C25 Lu2 75.97(16) . .
C26 C25 Lu2 73.57(15) . .
C25 C26 C27 109.0(2) . .
C25 C26 Lu2 74.78(15) . .
C27 C26 Lu2 75.24(15) . .
C26 C27 C23 105.8(2) . .
C26 C27 Si3 128.2(2) . .
C23 C27 Si3 123.5(2) . .
C26 C27 Lu2 72.82(14) . .
C23 C27 Lu2 75.19(15) . .
Si3 C27 Lu2 131.31(12) . .
C32 C31 C35 109.9(3) . .
C32 C31 Lu2 73.74(15) . .
C35 C31 Lu2 75.75(14) . .
C31 C32 C33 107.4(3) . .
C31 C32 Lu2 74.78(15) . .
C33 C32 Lu2 75.34(16) . .
C34 C33 C32 108.3(3) . .
C34 C33 Lu2 75.51(16) . .
C32 C33 Lu2 73.02(16) . .
C33 C34 C35 108.9(3) . .
C33 C34 Lu2 73.28(16) . .
C35 C34 Lu2 74.14(15) . .
C31 C35 C34 105.5(2) . .
C31 C35 Si4 125.2(2) . .
C34 C35 Si4 128.3(2) . .
C31 C35 Lu2 72.50(14) . .
C34 C35 Lu2 74.37(15) . .
Si4 C35 Lu2 127.07(13) . .
C40 C39 C41 120.1(3) . 2_567
C39 C40 C41 120.1(3) . .
C39 C41 C40 119.7(3) 2_567 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cnt1 Lu1 2.312 .
Cnt2 Lu1 2.302 .
Cnt3 Lu2 2.315 .
Cnt4 Lu2 2.302 .
Lu1 C20 2.482(3) .
Lu1 C17 2.508(3) .
Lu1 C4 2.557(3) .
Lu1 C10 2.563(2) .
Lu1 C3 2.575(3) .
Lu1 C9 2.586(2) .
Lu1 C11 2.587(3) .
Lu1 C5 2.612(2) .
Lu1 C12 2.620(2) .
Lu1 C2 2.632(3) .
Lu1 C13 2.634(2) .
Lu1 C1 2.644(3) .
Lu2 C19 2.485(3) .
Lu2 C22 2.509(3) 2_666
Lu2 C32 2.565(3) .
Lu2 C26 2.577(3) .
Lu2 C31 2.578(2) .
Lu2 C25 2.593(3) .
Lu2 C33 2.594(3) .
Lu2 C27 2.608(3) .
Lu2 C35 2.620(2) .
Lu2 C34 2.623(3) .
Lu2 C24 2.634(3) .
Lu2 C23 2.634(3) .
Si1 C6A 1.736(10) .
Si1 C7 1.792(6) .
Si1 C5 1.855(3) .
Si1 C8 1.868(3) .
Si1 C6 1.972(6) .
Si1 C7A 1.990(9) .
Si2 C13 1.860(3) .
Si2 C16 1.864(3) .
Si2 C14 1.872(3) .
Si2 C15 1.874(3) .
Si3 C30 1.864(3) .
Si3 C27 1.865(3) .
Si3 C29 1.865(3) .
Si3 C28 1.871(3) .
Si4 C36 1.858(3) .
Si4 C35 1.859(3) .
Si4 C37 1.866(3) .
Si4 C38 1.866(3) .
C1 C2 1.391(4) .
C1 C5 1.432(4) .
C2 C3 1.390(5) .
C3 C4 1.406(5) .
C4 C5 1.429(4) .
C9 C10 1.405(4) .
C9 C13 1.424(4) .
C10 C11 1.410(4) .
C11 C12 1.405(4) .
C12 C13 1.430(4) .
C17 C18 1.355(4) .
C18 C19 1.406(4) .
C20 C21 1.400(4) .
C21 C22 1.386(4) .
C22 Lu2 2.509(3) 2_666
C23 C24 1.403(4) .
C23 C27 1.427(4) .
C24 C25 1.410(4) .
C25 C26 1.410(4) .
C26 C27 1.427(4) .
C31 C32 1.395(4) .
C31 C35 1.423(4) .
C32 C33 1.407(5) .
C33 C34 1.404(4) .
C34 C35 1.423(4) .
C39 C40 1.369(5) .
C39 C41 1.375(5) 2_567
C40 C41 1.395(5) .
C41 C39 1.375(5) 2_567
