#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:20:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178646 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/57/4075741.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_4075741
loop_
_publ_author_name
'Song, Fuquan'
'Lancaster, Simon J.'
'Cannon, Roderick D.'
'Schormann, Mark'
'Humphrey, Simon M.'
'Zuccaccia, Cristiano'
'Macchioni, Alceo'
'Bochmann, Manfred'
_publ_section_title
;
 Synthesis, Ion Aggregation, Alkyl Bonding Modes, and Dynamics of
 14-Electron Metallocenium Ion Pairs
 [(SBI)MCH2SiMe3+···X-] (M = Zr, Hf): 
 Inner-Sphere (X = MeB(C6F5)3) versus Outer-Sphere (X = B(C6F5)4)
 Structures and the Implications for “Continuous” or
 “Intermittent” Alkene Polymerization Mechanisms
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1315
_journal_paper_doi               10.1021/om049248d
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C34H41HfSi2; C19H3BF15'
_chemical_formula_sum            'C53 H44 B F15 Hf Si2'
_chemical_formula_weight         1211.36
_chemical_name_common            9
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                106.0594(6)
_cell_angle_beta                 100.7050(6)
_cell_angle_gamma                108.0499(6)
_cell_formula_units_Z            2
_cell_length_a                   12.1423(2)
_cell_length_b                   13.8662(2)
_cell_length_c                   17.0088(3)
_cell_measurement_temperature    180(2)
_cell_volume                     2498.39(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'Thin slice ω and φ 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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28582
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    2.228
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_correction_T_min  0.7169
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0590P)²+5.4319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                8679
_reflns_number_total             10171
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049248dsi20050124_124227.cif
_cod_data_source_block           f9
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+5.4319P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0590P)^2^+5.4319P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2498.38(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075741
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_calc_flag
_atom_site_refinement_flags
Hf Hf 0.000781(18) 0.904073(16) 0.725516(13) 0.02496(8) Uani 1 d .
Si1 Si -0.05794(13) 1.12310(11) 0.79349(10) 0.0300(3) Uani 1 d .
Si2 Si -0.30447(15) 0.66311(14) 0.66653(12) 0.0434(4) Uani 1 d .
C1 C 0.0231(5) 1.0550(4) 0.8501(3) 0.0285(11) Uani 1 d .
C2 C 0.1433(5) 1.0625(4) 0.8482(3) 0.0306(11) Uani 1 d .
H2 H 0.1979 1.1165 0.8344 0.037 Uiso 1 calc R
C3 C 0.1689(5) 0.9801(5) 0.8694(3) 0.0322(12) Uani 1 d .
H3 H 0.2418 0.9676 0.8708 0.039 Uiso 1 calc R
C4 C 0.0668(5) 0.9176(4) 0.8885(3) 0.0310(12) Uani 1 d .
C5 C 0.0465(5) 0.8305(5) 0.9187(3) 0.0354(13) Uani 1 d .
H5 H 0.1053 0.7990 0.9256 0.042 Uiso 1 calc R
C6 C -0.0587(6) 0.7922(5) 0.9378(4) 0.0397(14) Uani 1 d .
H6 H -0.0731 0.7337 0.9583 0.048 Uiso 1 calc R
C7 C -0.1478(6) 0.8383(5) 0.9277(4) 0.0385(13) Uani 1 d .
H7 H -0.2197 0.8105 0.9426 0.046 Uiso 1 calc R
C8 C -0.1328(5) 0.9207(4) 0.8976(3) 0.0316(12) Uani 1 d .
H8 H -0.1938 0.9497 0.8905 0.038 Uiso 1 calc R
C9 C -0.0235(5) 0.9632(4) 0.8766(3) 0.0285(11) Uani 1 d .
C10 C -0.0674(5) 1.0362(4) 0.6842(3) 0.0299(11) Uani 1 d .
C11 C -0.1615(5) 0.9323(4) 0.6372(4) 0.0315(12) Uani 1 d .
H11 H -0.2392 0.9090 0.6457 0.038 Uiso 1 calc R
C12 C -0.1238(5) 0.8686(4) 0.5763(3) 0.0305(11) Uani 1 d .
H12 H -0.1696 0.7955 0.5391 0.037 Uiso 1 calc R
C13 C -0.0050(5) 0.9336(4) 0.5804(3) 0.0302(11) Uani 1 d .
C14 C 0.0725(5) 0.9138(5) 0.5305(4) 0.0357(13) Uani 1 d .
H14 H 0.0475 0.8465 0.4847 0.043 Uiso 1 calc R
C15 C 0.1846(6) 0.9938(5) 0.5497(4) 0.0406(14) Uani 1 d .
H15 H 0.2376 0.9813 0.5171 0.049 Uiso 1 calc R
C16 C 0.2222(5) 1.0945(5) 0.6172(4) 0.0417(14) Uani 1 d .
H16 H 0.3003 1.1481 0.6290 0.050 Uiso 1 calc R
C17 C 0.1491(5) 1.1168(4) 0.6659(4) 0.0339(12) Uani 1 d .
H17 H 0.1764 1.1848 0.7113 0.041 Uiso 1 calc R
C18 C 0.0313(5) 1.0365(4) 0.6478(3) 0.0305(11) Uani 1 d .
C19 C -0.2127(6) 1.1001(5) 0.8043(4) 0.0448(15) Uani 1 d .
H19A H -0.2586 1.0221 0.7879 0.067 Uiso 1 calc R
H19B H -0.2545 1.1285 0.7668 0.067 Uiso 1 calc R
H19C H -0.2067 1.1377 0.8638 0.067 Uiso 1 calc R
C20 C 0.0323(6) 1.2703(4) 0.8238(4) 0.0416(14) Uani 1 d .
H20A H 0.1133 1.2804 0.8175 0.062 Uiso 1 calc R
H20B H 0.0396 1.3087 0.8835 0.062 Uiso 1 calc R
H20C H -0.0085 1.2993 0.7864 0.062 Uiso 1 calc R
C21 C -0.1362(5) 0.7448(4) 0.7056(4) 0.0336(12) Uani 1 d .
H21A H -0.1064 0.6947 0.6701 0.040 Uiso 1 calc R
H21B H -0.1145 0.7402 0.7631 0.040 Uiso 1 calc R
C22 C -0.3824(6) 0.6593(6) 0.5605(4) 0.0544(18) Uani 1 d .
H22A H -0.3428 0.6337 0.5185 0.082 Uiso 1 calc R
H22B H -0.3780 0.7323 0.5645 0.082 Uiso 1 calc R
H22C H -0.4676 0.6097 0.5424 0.082 Uiso 1 calc R
C23 C -0.3852(7) 0.7121(8) 0.7415(5) 0.074(3) Uani 1 d .
H23A H -0.3472 0.7154 0.7988 0.112 Uiso 1 calc R
H23B H -0.4704 0.6621 0.7215 0.112 Uiso 1 calc R
H23C H -0.3807 0.7847 0.7439 0.112 Uiso 1 calc R
C24 C -0.3264(8) 0.5201(6) 0.6564(6) 0.073(2) Uani 1 d .
H24A H -0.2861 0.5191 0.7116 0.110 Uiso 1 calc R
H24B H -0.2912 0.4903 0.6128 0.110 Uiso 1 calc R
H24C H -0.4132 0.4760 0.6396 0.110 Uiso 1 calc R
C40 C 0.6702(11) 0.6106(10) 0.0087(8) 0.114(4) Uani 1 d .
H40A H 0.6001 0.5871 -0.0413 0.171 Uiso 1 calc R
H40B H 0.7133 0.5614 -0.0021 0.171 Uiso 1 calc R
H40C H 0.7249 0.6846 0.0189 0.171 Uiso 1 calc R
C41 C 0.6301(7) 0.6085(6) 0.0819(6) 0.066(2) Uani 1 d .
C42 C 0.5824(7) 0.6769(7) 0.1166(7) 0.072(2) Uani 1 d .
H42 H 0.5721 0.7272 0.0906 0.086 Uiso 1 calc R
C43 C 0.5473(9) 0.6776(8) 0.1889(7) 0.089(3) Uani 1 d .
H43 H 0.5132 0.7280 0.2121 0.107 Uiso 1 calc R
C44 C 0.5612(9) 0.6063(9) 0.2274(8) 0.094(3) Uani 1 d .
H44 H 0.5368 0.6054 0.2772 0.113 Uiso 1 calc R
C45 C 0.6130(9) 0.5340(9) 0.1907(9) 0.098(4) Uani 1 d .
H45 H 0.6235 0.4835 0.2164 0.118 Uiso 1 calc R
C46 C 0.6493(8) 0.5342(7) 0.1174(7) 0.080(3) Uani 1 d .
H46 H 0.6852 0.4860 0.0932 0.096 Uiso 1 calc R
C50 C 1.173(2) 0.5754(18) 0.0941(14) 0.182(7) Uiso 1 d .
C51 C 1.046(2) 0.5079(18) 0.0386(14) 0.089(6) Uiso 0.50 d P
C52 C 0.9690(13) 0.4418(11) 0.0419(9) 0.114(4) Uiso 1 d .
C53 C 0.848(2) 0.386(2) -0.0122(18) 0.115(8) Uiso 0.50 d P
C54 C 1.095(2) 0.507(2) 0.0973(17) 0.101(7) Uiso 0.50 d P
C30 C 0.1531(5) 0.8265(4) 0.6801(3) 0.0289(11) Uani 1 d .
H30A H 0.1259 0.8191 0.7296 0.043 Uiso 1 calc R
H30B H 0.0861 0.7816 0.6273 0.043 Uiso 1 calc R
H30C H 0.1798 0.9027 0.6846 0.043 Uiso 1 calc R
F62 F 0.1410(4) 0.6952(3) 0.7883(2) 0.0535(10) Uani 1 d .
F63 F 0.0463(5) 0.4902(3) 0.7740(3) 0.0680(12) Uani 1 d .
F64 F 0.0736(4) 0.3314(3) 0.6522(3) 0.0575(10) Uani 1 d .
F65 F 0.1907(6) 0.3861(3) 0.5409(3) 0.0877(17) Uani 1 d .
F66 F 0.2925(5) 0.5891(3) 0.5552(3) 0.0710(13) Uani 1 d .
F72 F 0.5242(3) 0.9027(3) 0.6653(2) 0.0487(9) Uani 1 d .
F73 F 0.5755(3) 0.9195(4) 0.5254(3) 0.0653(12) Uani 1 d .
F74 F 0.4015(4) 0.8206(5) 0.3705(3) 0.0829(15) Uani 1 d .
F75 F 0.1719(4) 0.7020(5) 0.3617(2) 0.0773(15) Uani 1 d .
F76 F 0.1142(3) 0.6847(3) 0.5025(2) 0.0465(9) Uani 1 d .
F82 F 0.3976(3) 0.7255(3) 0.8227(2) 0.0443(8) Uani 1 d .
F83 F 0.5737(3) 0.8613(3) 0.9612(2) 0.0557(10) Uani 1 d .
F84 F 0.6610(3) 1.0792(3) 0.9921(2) 0.0555(10) Uani 1 d .
F85 F 0.5621(3) 1.1552(3) 0.8787(3) 0.0534(10) Uani 1 d .
F86 F 0.3844(3) 1.0201(3) 0.7363(2) 0.0452(8) Uani 1 d .
C61 C 0.2183(5) 0.6562(4) 0.6685(4) 0.0312(12) Uani 1 d .
C62 C 0.1521(6) 0.6202(4) 0.7215(4) 0.0374(13) Uani 1 d .
C63 C 0.1033(6) 0.5148(5) 0.7177(4) 0.0425(14) Uani 1 d .
C64 C 0.1175(6) 0.4364(5) 0.6570(4) 0.0427(14) Uani 1 d .
C65 C 0.1784(7) 0.4638(5) 0.6012(5) 0.0507(17) Uani 1 d .
C66 C 0.2290(6) 0.5710(5) 0.6099(4) 0.0445(15) Uani 1 d .
C71 C 0.3136(5) 0.7981(4) 0.5942(4) 0.0300(11) Uani 1 d .
C72 C 0.4290(5) 0.8537(5) 0.5931(4) 0.0360(13) Uani 1 d .
C73 C 0.4608(6) 0.8623(6) 0.5203(5) 0.0479(16) Uani 1 d .
C74 C 0.3735(7) 0.8134(7) 0.4423(4) 0.0542(18) Uani 1 d .
C75 C 0.2573(6) 0.7542(6) 0.4381(4) 0.0495(17) Uani 1 d .
C76 C 0.2320(5) 0.7481(5) 0.5130(4) 0.0367(13) Uani 1 d .
C81 C 0.3786(5) 0.8636(4) 0.7698(4) 0.0298(11) Uani 1 d .
C82 C 0.4326(5) 0.8308(5) 0.8310(4) 0.0344(12) Uani 1 d .
C83 C 0.5266(5) 0.9009(5) 0.9056(4) 0.0384(13) Uani 1 d .
C84 C 0.5691(5) 1.0097(5) 0.9215(4) 0.0411(15) Uani 1 d .
C85 C 0.5192(5) 1.0476(5) 0.8643(4) 0.0393(14) Uani 1 d .
C86 C 0.4260(5) 0.9755(4) 0.7912(4) 0.0327(12) Uani 1 d .
B B 0.2702(5) 0.7848(5) 0.6776(4) 0.0288(13) Uani 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C21 Hf C1 116.15(19) . .
C21 Hf C2 136.3(2) . .
C1 Hf C2 34.34(18) . .
C21 Hf C10 118.6(2) . .
C1 Hf C10 68.30(18) . .
C2 Hf C10 83.99(18) . .
C21 Hf C11 86.8(2) . .
C1 Hf C11 91.56(18) . .
C2 Hf C11 116.04(18) . .
C10 Hf C11 33.82(17) . .
C21 Hf C18 136.7(2) . .
C1 Hf C18 86.65(18) . .
C2 Hf C18 83.41(18) . .
C10 Hf C18 33.84(18) . .
C11 Hf C18 54.62(18) . .
C21 Hf C12 82.8(2) . .
C1 Hf C12 122.57(18) . .
C2 Hf C12 136.51(18) . .
C10 Hf C12 55.83(17) . .
C11 Hf C12 32.81(18) . .
C18 Hf C12 54.30(17) . .
C21 Hf C30 94.31(19) . .
C1 Hf C30 131.53(18) . .
C2 Hf C30 97.74(18) . .
C10 Hf C30 129.78(18) . .
C11 Hf C30 128.92(18) . .
C18 Hf C30 96.18(17) . .
C12 Hf C30 96.57(17) . .
C21 Hf C9 85.45(19) . .
C1 Hf C9 33.55(17) . .
C2 Hf C9 54.23(17) . .
C10 Hf C9 94.25(17) . .
C11 Hf C9 103.78(18) . .
C18 Hf C9 119.33(17) . .
C12 Hf C9 135.35(17) . .
C30 Hf C9 127.25(17) . .
C21 Hf C3 112.0(2) . .
C1 Hf C3 55.34(18) . .
C2 Hf C3 32.08(18) . .
C10 Hf C3 115.97(18) . .
C11 Hf C3 146.28(18) . .
C18 Hf C3 111.18(18) . .
C12 Hf C3 164.67(18) . .
C30 Hf C3 79.16(17) . .
C9 Hf C3 53.14(17) . .
C21 Hf C13 110.67(19) . .
C1 Hf C13 118.66(17) . .
C2 Hf C13 112.80(18) . .
C10 Hf C13 55.22(17) . .
C11 Hf C13 53.64(18) . .
C18 Hf C13 32.49(17) . .
C12 Hf C13 32.12(17) . .
C30 Hf C13 78.96(17) . .
C9 Hf C13 149.30(17) . .
C3 Hf C13 132.97(18) . .
C21 Hf C4 84.40(19) . .
C1 Hf C4 54.52(17) . .
C2 Hf C4 52.79(17) . .
C10 Hf C4 122.48(17) . .
C11 Hf C4 135.06(18) . .
C18 Hf C4 135.76(17) . .
C12 Hf C4 162.90(18) . .
C30 Hf C4 95.68(17) . .
C9 Hf C4 31.67(17) . .
C3 Hf C4 31.43(17) . .
C13 Hf C4 164.20(17) . .
C20 Si1 C19 110.9(3) . .
C20 Si1 C1 112.9(3) . .
C19 Si1 C1 113.5(3) . .
C20 Si1 C10 114.6(3) . .
C19 Si1 C10 110.2(3) . .
C1 Si1 C10 93.8(2) . .
C22 Si2 C23 106.4(4) . .
C22 Si2 C24 107.3(4) . .
C23 Si2 C24 108.3(4) . .
C22 Si2 C21 114.6(3) . .
C23 Si2 C21 112.9(3) . .
C24 Si2 C21 107.1(3) . .
C2 C1 C9 104.6(5) . .
C2 C1 Si1 121.6(4) . .
C9 C1 Si1 130.8(4) . .
C2 C1 Hf 72.9(3) . .
C9 C1 Hf 78.5(3) . .
Si1 C1 Hf 98.4(2) . .
C3 C2 C1 110.9(5) . .
C3 C2 Hf 79.5(3) . .
C1 C2 Hf 72.7(3) . .
C3 C2 H2 124.6 . .
C1 C2 H2 124.6 . .
Hf C2 H2 115.0 . .
C2 C3 C4 108.2(5) . .
C2 C3 Hf 68.4(3) . .
C4 C3 Hf 78.0(3) . .
C2 C3 H3 125.9 . .
C4 C3 H3 125.9 . .
Hf C3 H3 119.4 . .
C5 C4 C3 132.3(5) . .
C5 C4 C9 120.3(5) . .
C3 C4 C9 107.3(5) . .
C5 C4 Hf 126.9(4) . .
C3 C4 Hf 70.6(3) . .
C9 C4 Hf 70.3(3) . .
C6 C5 C4 118.8(5) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C7 121.3(5) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C8 C7 C6 121.8(5) . .
C8 C7 H7 119.1 . .
C6 C7 H7 119.1 . .
C7 C8 C9 118.7(5) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C8 C9 C4 119.0(5) . .
C8 C9 C1 131.8(5) . .
C4 C9 C1 109.0(5) . .
C8 C9 Hf 124.8(4) . .
C4 C9 Hf 78.0(3) . .
C1 C9 Hf 68.0(3) . .
C11 C10 C18 105.3(5) . .
C11 C10 Si1 123.1(4) . .
C18 C10 Si1 127.5(4) . .
C11 C10 Hf 73.3(3) . .
C18 C10 Hf 76.1(3) . .
Si1 C10 Hf 98.1(2) . .
C12 C11 C10 110.7(5) . .
C12 C11 Hf 76.8(3) . .
C10 C11 Hf 72.9(3) . .
C12 C11 H11 124.6 . .
C10 C11 H11 124.6 . .
Hf C11 H11 117.4 . .
C11 C12 C13 107.6(5) . .
C11 C12 Hf 70.4(3) . .
C13 C12 Hf 76.8(3) . .
C11 C12 H12 126.2 . .
C13 C12 H12 126.2 . .
Hf C12 H12 118.5 . .
C14 C13 C12 131.8(5) . .
C14 C13 C18 120.7(5) . .
C12 C13 C18 107.5(5) . .
C14 C13 Hf 125.0(4) . .
C12 C13 Hf 71.1(3) . .
C18 C13 Hf 70.6(3) . .
C15 C14 C13 118.6(5) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
C14 C15 C16 121.1(6) . .
C14 C15 H15 119.4 . .
C16 C15 H15 119.4 . .
C17 C16 C15 121.8(6) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 119.2(5) . .
C16 C17 H17 120.4 . .
C18 C17 H17 120.4 . .
C17 C18 C13 118.6(5) . .
C17 C18 C10 132.6(5) . .
C13 C18 C10 108.7(5) . .
C17 C18 Hf 120.1(4) . .
C13 C18 Hf 76.9(3) . .
C10 C18 Hf 70.1(3) . .
Si1 C19 H19A 109.5 . .
Si1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Si1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Si1 C20 H20A 109.5 . .
Si1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Si1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
Si2 C21 Hf 142.6(3) . .
Si2 C21 H21A 101.3 . .
Hf C21 H21A 101.3 . .
Si2 C21 H21B 101.3 . .
Hf C21 H21B 101.3 . .
H21A C21 H21B 104.5 . .
Si2 C22 H22A 109.5 . .
Si2 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
Si2 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
Si2 C23 H23A 109.5 . .
Si2 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
Si2 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
Si2 C24 H24A 109.5 . .
Si2 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
Si2 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C41 C40 H40A 109.5 . .
C41 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C41 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C42 C41 C46 121.7(10) . .
C42 C41 C40 121.9(10) . .
C46 C41 C40 116.3(10) . .
C41 C42 C43 122.1(10) . .
C41 C42 H42 118.9 . .
C43 C42 H42 118.9 . .
C44 C43 C42 120.2(11) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C43 C44 C45 117.5(12) . .
C43 C44 H44 121.2 . .
C45 C44 H44 121.2 . .
C46 C45 C44 122.0(10) . .
C46 C45 H45 119.0 . .
C44 C45 H45 119.0 . .
C41 C46 C45 116.5(10) . .
C41 C46 H46 121.8 . .
C45 C46 H46 121.8 . .
C54 C50 C51 45.6(17) . .
C54 C50 C53 118(2) . 2_765
C51 C50 C53 72.5(17) . 2_765
C54 C51 C52 85(2) . .
C54 C51 C51 166(3) . 2_765
C52 C51 C51 81(2) . 2_765
C54 C51 C50 49.7(17) . .
C52 C51 C50 135(2) . .
C51 C51 C50 144(3) 2_765 .
C54 C51 C52 153(3) . 2_765
C52 C51 C52 121.4(19) . 2_765
C51 C51 C52 40.1(13) 2_765 2_765
C50 C51 C52 103.8(18) . 2_765
C54 C51 C53 107(2) . 2_765
C52 C51 C53 168(2) . 2_765
C51 C51 C53 87(2) 2_765 2_765
C50 C51 C53 57.3(14) . 2_765
C52 C51 C53 46.6(12) 2_765 2_765
C51 C52 C53 131(2) . .
C51 C52 C54 46.3(15) . .
C53 C52 C54 176.3(19) . .
C51 C52 C51 58.6(19) . 2_765
C53 C52 C51 72.1(15) . 2_765
C54 C52 C51 104.8(18) . 2_765
C52 C53 C50 112(2) . 2_765
C52 C53 C51 61.4(13) . 2_765
C50 C53 C51 50.3(13) 2_765 2_765
C51 C54 C50 85(3) . .
C51 C54 C52 48.7(17) . .
C50 C54 C52 133(3) . .
B C30 Hf 165.1(4) . .
B C30 H30A 109.5 . .
Hf C30 H30A 58.2 . .
B C30 H30B 109.5 . .
Hf C30 H30B 83.8 . .
H30A C30 H30B 109.5 . .
B C30 H30C 109.5 . .
Hf C30 H30C 70.6 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C66 C61 C62 111.2(5) . .
C66 C61 B 126.9(5) . .
C62 C61 B 121.8(5) . .
F62 C62 C63 114.6(5) . .
F62 C62 C61 119.2(5) . .
C63 C62 C61 126.0(5) . .
F63 C63 C64 120.6(6) . .
F63 C63 C62 121.1(5) . .
C64 C63 C62 118.3(6) . .
C63 C64 F64 120.4(6) . .
C63 C64 C65 119.6(6) . .
F64 C64 C65 119.9(6) . .
F65 C65 C64 119.4(6) . .
F65 C65 C66 121.0(6) . .
C64 C65 C66 119.6(6) . .
F66 C66 C65 114.5(5) . .
F66 C66 C61 120.4(5) . .
C65 C66 C61 125.1(6) . .
C72 C71 C76 111.9(5) . .
C72 C71 B 127.4(5) . .
C76 C71 B 120.6(5) . .
F72 C72 C71 121.5(5) . .
F72 C72 C73 113.5(5) . .
C71 C72 C73 125.0(6) . .
F73 C73 C74 119.6(6) . .
F73 C73 C72 120.9(6) . .
C74 C73 C72 119.5(6) . .
F74 C74 C73 120.8(6) . .
F74 C74 C75 120.4(7) . .
C73 C74 C75 118.8(6) . .
F75 C75 C74 119.5(6) . .
F75 C75 C76 121.7(6) . .
C74 C75 C76 118.8(6) . .
F76 C76 C71 119.2(5) . .
F76 C76 C75 114.8(5) . .
C71 C76 C75 126.0(5) . .
C82 C81 C86 112.7(5) . .
C82 C81 B 127.3(5) . .
C86 C81 B 119.9(5) . .
F82 C82 C81 121.7(5) . .
F82 C82 C83 113.8(5) . .
C81 C82 C83 124.5(5) . .
F83 C83 C84 120.5(5) . .
F83 C83 C82 120.2(6) . .
C84 C83 C82 119.2(6) . .
F84 C84 C85 120.0(6) . .
F84 C84 C83 120.6(6) . .
C85 C84 C83 119.3(5) . .
F85 C85 C84 119.8(5) . .
F85 C85 C86 120.5(6) . .
C84 C85 C86 119.7(5) . .
F86 C86 C85 115.7(5) . .
F86 C86 C81 119.7(5) . .
C85 C86 C81 124.5(5) . .
C71 B C61 110.8(4) . .
C71 B C81 112.4(4) . .
C61 B C81 112.2(4) . .
C71 B C30 108.2(4) . .
C61 B C30 106.7(4) . .
C81 B C30 106.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hf C21 2.205(5) .
Hf C1 2.435(5) .
Hf C2 2.438(5) .
Hf C10 2.443(5) .
Hf C11 2.448(5) .
Hf C18 2.522(5) .
Hf C12 2.529(5) .
Hf C30 2.546(5) .
Hf C9 2.574(5) .
Hf C3 2.579(5) .
Hf C13 2.604(5) .
Hf C4 2.675(5) .
Si1 C20 1.858(6) .
Si1 C19 1.859(6) .
Si1 C1 1.874(6) .
Si1 C10 1.875(6) .
Si2 C22 1.853(7) .
Si2 C23 1.857(8) .
Si2 C24 1.871(8) .
Si2 C21 1.882(6) .
C1 C2 1.438(8) .
C1 C9 1.452(7) .
C2 C3 1.393(8) .
C2 H2 0.9500 .
C3 C4 1.426(8) .
C3 H3 0.9500 .
C4 C5 1.411(8) .
C4 C9 1.435(8) .
C5 C6 1.360(8) .
C5 H5 0.9500 .
C6 C7 1.424(9) .
C6 H6 0.9500 .
C7 C8 1.352(8) .
C7 H7 0.9500 .
C8 C9 1.431(7) .
C8 H8 0.9500 .
C10 C11 1.423(7) .
C10 C18 1.447(8) .
C11 C12 1.408(8) .
C11 H11 0.9500 .
C12 C13 1.422(8) .
C12 H12 0.9500 .
C13 C14 1.417(8) .
C13 C18 1.436(8) .
C14 C15 1.374(8) .
C14 H14 0.9500 .
C15 C16 1.414(9) .
C15 H15 0.9500 .
C16 C17 1.367(9) .
C16 H16 0.9500 .
C17 C18 1.428(8) .
C17 H17 0.9500 .
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 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C40 C41 1.424(14) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.318(12) .
C41 C46 1.386(13) .
C42 C43 1.373(14) .
C42 H42 0.9500 .
C43 C44 1.363(15) .
C43 H43 0.9500 .
C44 C45 1.408(16) .
C44 H44 0.9500 .
C45 C46 1.397(16) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C50 C54 1.14(3) .
C50 C51 1.49(3) .
C50 C53 1.63(3) 2_765
C51 C54 1.07(3) .
C51 C52 1.11(2) .
C51 C51 1.47(5) 2_765
C51 C52 1.71(3) 2_765
C51 C53 1.85(4) 2_765
C52 C53 1.41(3) .
C52 C54 1.47(3) .
C52 C51 1.71(3) 2_765
C53 C50 1.63(3) 2_765
C53 C51 1.85(4) 2_765
C30 B 1.695(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
F62 C62 1.372(7) .
F63 C63 1.340(7) .
F64 C64 1.359(7) .
F65 C65 1.335(7) .
F66 C66 1.341(7) .
F72 C72 1.353(7) .
F73 C73 1.345(7) .
F74 C74 1.348(7) .
F75 C75 1.342(7) .
F76 C76 1.375(6) .
F82 C82 1.345(7) .
F83 C83 1.343(7) .
F84 C84 1.346(7) .
F85 C85 1.350(7) .
F86 C86 1.358(7) .
C61 C66 1.378(8) .
C61 C62 1.406(8) .
C61 B 1.649(8) .
C62 C63 1.373(8) .
C63 C64 1.356(9) .
C64 C65 1.370(9) .
C65 C66 1.374(9) .
C71 C72 1.381(8) .
C71 C76 1.380(8) .
C71 B 1.639(8) .
C72 C73 1.389(9) .
C73 C74 1.370(10) .
C74 C75 1.372(10) .
C75 C76 1.383(9) .
C81 C82 1.384(8) .
C81 C86 1.389(8) .
C81 B 1.667(8) .
C82 C83 1.396(8) .
C83 C84 1.362(9) .
C84 C85 1.361(9) .
C85 C86 1.384(8) .
