# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HfCp2Cl2
_database_code_depnum_ccdc_archive 'CCDC 2252356'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_manchester_internal_diff_code   adpm639
_manchester_internal_coll_client BR
_manchester_internal_coll_user   BR
_manchester_internal_coll_date   06/12/2019
_manchester_internal_process_date 06/12/2019
_manchester_internal_process_user BR
_manchester_internal_solution_date 06/12/2019
_manchester_internal_solution_user BR
_manchester_internal_refinement_date 11/12/2019
_manchester_internal_refinement_user BR
_manchester_internal_validation_date 10/01/2020
_manchester_internal_validation_user AW
_manchester_internal_archive_date 10/01/2020
_manchester_internal_archive_user AW
_refine_special_details          
;
Refined as a two component twin. Twin law: 2-axis (   1   0   0 ) [   5   0  -1 ], Angle () [] =  7.74 Deg, Freq =    34                                                       
        *************                
( 1.000   -0.054   -0.251)   (h1)   (h2)                   Nr Overlap =   609                                                       
( 0.000   -1.000    0.000) * (k1) = (k2)                         BASF =  0.39                                                       
( 0.000    0.000   -1.000)   (l1)   (l2)                        DEL-R =-0.036    . 
All atoms in the C1 Cp fragment were  restrained with enhanced rigid bond and similarity thermal restraints
;
_vrf_PLAT342_HfCp2Cl2            
;
PROBLEM: Low Bond Precision on  C-C Bonds ......
RESPONSE: Low bond precision is due to twinned 
nature of the crystal.
;
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H26 Cl2 Hf Si2'
_chemical_formula_sum            'C16 H26 Cl2 Hf Si2'
_chemical_formula_weight         523.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H26 Cl2 Hf Si2'
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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.7742(7)
_cell_length_b                   12.8385(8)
_cell_length_c                   12.8570(8)
_cell_angle_alpha                68.257(6)
_cell_angle_beta                 75.092(8)
_cell_angle_gamma                81.994(7)
_cell_volume                     1002.46(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6290
_cell_measurement_theta_min      3.2360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.581
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 10 -10 0.4453
1 -14 -14 0.1205
-1 14 14 0.1205
9 3 1 0.0842
-9 -3 -1 0.0842
8 -5 7 0.2553
2 15 15 0.1220
0 -14 5 0.3885
-1 -15 -15 0.1154
6 -9 -8 0.0974
-6 7 10 0.1229
8 7 12 0.1892
-8 -10 -13 0.2191
8 12 11 0.1122

_exptl_crystal_size_max          0.889
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.168
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0147 9.9716 -10.0079 0.0207 -0.0214 -0.9825
1.0009 -13.9884 -13.9887 0.4885 -0.8640 0.0303
-1.0009 13.9884 13.9887 -0.4885 0.8640 -0.0303
8.9788 3.0310 0.9755 0.9192 0.2866 -0.0854
-8.9788 -3.0310 -0.9755 -0.9192 -0.2866 0.0854
7.9929 -4.9551 6.9860 0.7504 0.2081 0.6013
1.9925 14.9993 14.9805 -0.1955 0.9806 -0.0268
0.0170 -13.9742 5.0142 0.0016 -0.2801 0.9408
-0.9947 -14.9955 -14.9829 0.3022 -0.9627 0.0286
5.9899 -8.9710 -8.0055 0.8660 -0.4279 0.0775
-5.9865 6.9759 10.0076 -0.8915 0.4286 0.1186
7.9852 7.0315 11.9741 0.5633 0.7423 0.2408
-7.9831 -10.0280 -12.9711 -0.5215 -0.8679 -0.1386
7.9797 12.0231 10.9690 0.5470 0.8672 -0.0575

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3670
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.842
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00  52.00   1.00    2.50    --  -18.93  38.00   0.00   98
  2  ω    -11.00  85.00   1.00    2.50    --   20.18  77.00 -30.00   96
  3  ω    -10.00  91.00   1.00    2.50    --   20.18  77.00-150.00  101
  4  ω    -15.00  64.00   1.00    2.50    --   20.18 -99.00  60.00   79
  5  ω    -47.00  52.00   1.00    2.50    --   20.18 -77.00-150.00   99
  6  ω    -10.00  89.00   1.00    2.50    --   20.18  77.00  90.00   99
  7  ω    -52.00  41.00   1.00    2.50    --   20.18 -38.00  90.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1069797000
_diffrn_orient_matrix_UB_12      -0.0071887000
_diffrn_orient_matrix_UB_13      -0.0200795000
_diffrn_orient_matrix_UB_21      0.0178738000
_diffrn_orient_matrix_UB_22      0.0314165000
_diffrn_orient_matrix_UB_23      0.0316246000
_diffrn_orient_matrix_UB_31      0.0021767000
_diffrn_orient_matrix_UB_32      -0.0500760000
_diffrn_orient_matrix_UB_33      0.0480622000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3468
_reflns_number_total             3670
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         7.083
_refine_diff_density_min         -2.500
_refine_diff_density_rms         0.406
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0695
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+34.6537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2064
_refine_ls_wR_factor_ref         0.2089
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.590(5)
 0.410(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Si1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C7 \\sim C8 \\sim C6:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Si1, C1, C2, C3, C4, C5, C7, C8, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.38175(9) 0.74759(5) 0.26179(5) 0.0165(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6541(7) 0.8265(4) 0.0960(3) 0.0293(9) Uani 1 1 d . . . . .
Cl2 Cl 0.6142(6) 0.6686(3) 0.3909(3) 0.0245(8) Uani 1 1 d . . . . .
Si1 Si 0.2113(8) 0.7871(4) 0.5621(4) 0.0275(10) Uani 1 1 d . U . . .
Si2 Si 0.3210(8) 0.7160(4) -0.0198(4) 0.0285(11) Uani 1 1 d . . . . .
C1 C 0.216(3) 0.8439(13) 0.4022(14) 0.024(2) Uani 1 1 d . U . . .
C2 C 0.358(3) 0.9193(12) 0.3115(14) 0.026(3) Uani 1 1 d . U . . .
H2 H 0.480041 0.941230 0.319533 0.032 Uiso 1 1 calc R . . . .
C3 C 0.289(3) 0.9552(14) 0.2101(15) 0.031(3) Uani 1 1 d . U . . .
H3 H 0.350740 1.007666 0.138140 0.037 Uiso 1 1 calc R . . . .
C4 C 0.109(3) 0.8979(14) 0.2357(15) 0.029(3) Uani 1 1 d . U . . .
H4 H 0.030192 0.904013 0.181958 0.035 Uiso 1 1 calc R . . . .
C5 C 0.064(3) 0.8315(14) 0.3514(15) 0.027(3) Uani 1 1 d . U . . .
H5 H -0.050208 0.785586 0.389742 0.032 Uiso 1 1 calc R . . . .
C6 C 0.136(3) 0.6387(14) 0.6236(15) 0.033(4) Uani 1 1 d . U . . .
H6A H -0.008188 0.636425 0.623953 0.049 Uiso 1 1 calc GR . . . .
H6B H 0.155585 0.604896 0.702432 0.049 Uiso 1 1 calc GR . . . .
H6C H 0.220896 0.596626 0.576832 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.007(3) 0.8709(16) 0.6293(16) 0.038(4) Uani 1 1 d . U . . .
H7A H 0.039433 0.950267 0.595156 0.056 Uiso 1 1 calc GR . . . .
H7B H -0.000435 0.844359 0.712097 0.056 Uiso 1 1 calc GR . . . .
H7C H -0.124436 0.862029 0.615881 0.056 Uiso 1 1 calc GR . . . .
C8 C 0.459(3) 0.8064(18) 0.5885(16) 0.037(4) Uani 1 1 d . U . . .
H8A H 0.571420 0.776158 0.540877 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.460200 0.766587 0.669758 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.475365 0.886542 0.568829 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.297(3) 0.6564(14) 0.1377(15) 0.025(4) Uani 1 1 d . . . . .
C10 C 0.443(3) 0.5815(12) 0.1976(14) 0.021(3) Uani 1 1 d . . . . .
H10 H 0.576906 0.562399 0.162253 0.025 Uiso 1 1 calc R . . . .
C11 C 0.355(3) 0.5400(14) 0.3186(14) 0.025(4) Uani 1 1 d . . . . .
H11 H 0.418408 0.488915 0.377137 0.031 Uiso 1 1 calc R . . . .
C12 C 0.155(3) 0.5903(14) 0.3334(16) 0.029(4) Uani 1 1 d . . . . .
H12 H 0.061203 0.580662 0.404904 0.034 Uiso 1 1 calc R . . . .
C13 C 0.119(3) 0.6578(13) 0.2232(15) 0.024(4) Uani 1 1 d . . . . .
H13 H -0.006306 0.697746 0.209389 0.029 Uiso 1 1 calc R . . . .
C14 C 0.589(3) 0.695(2) -0.0976(17) 0.049(6) Uani 1 1 d . . . . .
H14A H 0.685212 0.719532 -0.067085 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.605172 0.738093 -0.179741 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.618370 0.614672 -0.086697 0.073 Uiso 1 1 calc GR . . . .
C15 C 0.228(3) 0.8665(15) -0.0662(16) 0.033(4) Uani 1 1 d . . . . .
H15A H 0.082871 0.872464 -0.029809 0.050 Uiso 1 1 calc GR . . . .
H15B H 0.245546 0.896445 -0.149937 0.050 Uiso 1 1 calc GR . . . .
H15C H 0.306759 0.909541 -0.043341 0.050 Uiso 1 1 calc GR . . . .
C16 C 0.146(4) 0.6354(18) -0.0510(18) 0.044(5) Uani 1 1 d . . . . .
H16A H 0.203422 0.558611 -0.039721 0.065 Uiso 1 1 calc GR . . . .
H16B H 0.131847 0.672258 -0.130624 0.065 Uiso 1 1 calc GR . . . .
H16C H 0.011329 0.633234 0.001143 0.065 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 Cl1 2.423(4) . ?
Hf1 Cl2 2.432(4) . ?
Hf1 C1 2.505(16) . ?
Hf1 C2 2.488(16) . ?
Hf1 C3 2.525(16) . ?
Hf1 C4 2.471(17) . ?
Hf1 C5 2.475(17) . ?
Hf1 C9 2.506(17) . ?
Hf1 C10 2.506(15) . ?
Hf1 C11 2.509(17) . ?
Hf1 C12 2.457(17) . ?
Hf1 C13 2.489(15) . ?
Si1 C1 1.902(17) . ?
Si1 C6 1.861(18) . ?
Si1 C7 1.864(19) . ?
Si1 C8 1.86(2) . ?
Si2 C9 1.853(18) . ?
Si2 C14 1.87(2) . ?
Si2 C15 1.867(19) . ?
Si2 C16 1.88(2) . ?
C1 C2 1.44(2) . ?
C1 C5 1.41(3) . ?
C2 C3 1.39(3) . ?
C3 C4 1.42(3) . ?
C4 C5 1.39(2) . ?
C9 C10 1.44(2) . ?
C9 C13 1.41(2) . ?
C10 C11 1.43(2) . ?
C11 C12 1.41(3) . ?
C12 C13 1.43(2) . ?

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
_geom_angle_publ_flag
Cl1 Hf1 Cl2 93.42(15) . . ?
Cl1 Hf1 C1 123.3(4) . . ?
Cl1 Hf1 C2 89.9(4) . . ?
Cl1 Hf1 C3 78.4(4) . . ?
Cl1 Hf1 C4 102.6(4) . . ?
Cl1 Hf1 C5 132.6(4) . . ?
Cl1 Hf1 C9 83.8(4) . . ?
Cl1 Hf1 C10 84.1(4) . . ?
Cl1 Hf1 C11 114.1(4) . . ?
Cl1 Hf1 C12 137.0(5) . . ?
Cl1 Hf1 C13 114.3(4) . . ?
Cl2 Hf1 C1 83.0(4) . . ?
Cl2 Hf1 C2 86.3(4) . . ?
Cl2 Hf1 C3 116.8(5) . . ?
Cl2 Hf1 C4 136.4(5) . . ?
Cl2 Hf1 C5 112.0(4) . . ?
Cl2 Hf1 C9 125.6(4) . . ?
Cl2 Hf1 C10 92.3(4) . . ?
Cl2 Hf1 C11 77.0(4) . . ?
Cl2 Hf1 C12 99.0(4) . . ?
Cl2 Hf1 C13 130.6(4) . . ?
C1 Hf1 C3 54.7(5) . . ?
C1 Hf1 C9 141.6(6) . . ?
C1 Hf1 C10 152.3(5) . . ?
C1 Hf1 C11 119.9(5) . . ?
C2 Hf1 C1 33.5(5) . . ?
C2 Hf1 C3 32.2(6) . . ?
C2 Hf1 C9 147.7(6) . . ?
C2 Hf1 C10 173.8(6) . . ?
C2 Hf1 C11 151.2(5) . . ?
C2 Hf1 C13 130.8(6) . . ?
C4 Hf1 C1 54.3(6) . . ?
C4 Hf1 C2 53.9(6) . . ?
C4 Hf1 C3 32.9(6) . . ?
C4 Hf1 C5 32.6(6) . . ?
C4 Hf1 C9 96.5(6) . . ?
C4 Hf1 C10 129.1(6) . . ?
C4 Hf1 C11 128.9(6) . . ?
C4 Hf1 C13 78.4(6) . . ?
C5 Hf1 C1 32.9(6) . . ?
C5 Hf1 C2 54.6(6) . . ?
C5 Hf1 C3 54.6(6) . . ?
C5 Hf1 C9 109.1(6) . . ?
C5 Hf1 C10 131.3(6) . . ?
C5 Hf1 C11 110.5(6) . . ?
C5 Hf1 C13 79.2(6) . . ?
C9 Hf1 C3 115.7(6) . . ?
C9 Hf1 C11 55.9(5) . . ?
C10 Hf1 C3 146.6(6) . . ?
C10 Hf1 C9 33.3(5) . . ?
C10 Hf1 C11 33.2(5) . . ?
C11 Hf1 C3 161.8(6) . . ?
C12 Hf1 C1 99.1(6) . . ?
C12 Hf1 C2 131.6(6) . . ?
C12 Hf1 C3 129.0(6) . . ?
C12 Hf1 C4 96.2(6) . . ?
C12 Hf1 C5 79.5(6) . . ?
C12 Hf1 C9 55.7(6) . . ?
C12 Hf1 C10 54.6(6) . . ?
C12 Hf1 C11 33.1(6) . . ?
C12 Hf1 C13 33.5(6) . . ?
C13 Hf1 C1 110.0(6) . . ?
C13 Hf1 C3 108.6(6) . . ?
C13 Hf1 C9 32.9(6) . . ?
C13 Hf1 C10 54.0(5) . . ?
C13 Hf1 C11 54.9(6) . . ?
C6 Si1 C1 109.0(8) . . ?
C6 Si1 C7 107.8(9) . . ?
C7 Si1 C1 106.7(8) . . ?
C8 Si1 C1 111.0(9) . . ?
C8 Si1 C6 113.7(10) . . ?
C8 Si1 C7 108.3(10) . . ?
C9 Si2 C14 110.7(9) . . ?
C9 Si2 C15 111.2(8) . . ?
C9 Si2 C16 105.7(9) . . ?
C14 Si2 C16 108.9(11) . . ?
C15 Si2 C14 112.5(10) . . ?
C15 Si2 C16 107.5(10) . . ?
Si1 C1 Hf1 126.0(8) . . ?
C2 C1 Hf1 72.6(9) . . ?
C2 C1 Si1 127.6(14) . . ?
C5 C1 Hf1 72.4(9) . . ?
C5 C1 Si1 125.9(13) . . ?
C5 C1 C2 106.1(15) . . ?
C1 C2 Hf1 73.9(9) . . ?
C3 C2 Hf1 75.4(10) . . ?
C3 C2 C1 109.5(17) . . ?
C2 C3 Hf1 72.4(9) . . ?
C2 C3 C4 106.4(16) . . ?
C4 C3 Hf1 71.4(9) . . ?
C3 C4 Hf1 75.6(10) . . ?
C5 C4 Hf1 73.8(10) . . ?
C5 C4 C3 109.6(17) . . ?
C1 C5 Hf1 74.7(10) . . ?
C4 C5 Hf1 73.5(10) . . ?
C4 C5 C1 108.4(17) . . ?
Si2 C9 Hf1 127.3(8) . . ?
C10 C9 Hf1 73.3(9) . . ?
C10 C9 Si2 126.9(13) . . ?
C13 C9 Hf1 72.9(9) . . ?
C13 C9 Si2 126.6(13) . . ?
C13 C9 C10 105.6(15) . . ?
C9 C10 Hf1 73.4(9) . . ?
C11 C10 Hf1 73.5(9) . . ?
C11 C10 C9 110.0(15) . . ?
C10 C11 Hf1 73.3(9) . . ?
C12 C11 Hf1 71.5(9) . . ?
C12 C11 C10 106.2(15) . . ?
C11 C12 Hf1 75.5(10) . . ?
C11 C12 C13 108.6(16) . . ?
C13 C12 Hf1 74.5(9) . . ?
C9 C13 Hf1 74.3(10) . . ?
C9 C13 C12 109.6(16) . . ?
C12 C13 Hf1 72.0(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.041
_oxdiff_exptl_absorpt_empirical_full_min 0.573
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.590(5)
2 0.410(5)
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2252357'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_manchester_internal_diff_code   adpm643
_manchester_internal_coll_client BR
_manchester_internal_coll_user   BR
_manchester_internal_coll_date   17/12/2019
_manchester_internal_coll_type   custom
_manchester_internal_coll_frame_time 2s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_process_date 17/12/2019
_manchester_internal_process_user BR
_manchester_internal_solution_date 17/12/2019
_manchester_internal_solution_user BR
_manchester_internal_refinement_date 17/12/2019
_manchester_internal_refinement_user BR
_manchester_internal_validation_date 10/01/2020
_manchester_internal_validation_user AW
_manchester_internal_archive_date 10/01/2020
_manchester_internal_archive_user AW
_audit_author_email              
;
benjamin.reant@postgrad.manchester.ac.uk, david.mills@manchester.ac.uk    
;
_refine_special_details          -
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        "[Hf(Cp')2(Cl){Si(SiMe3)3}]"
_chemical_formula_moiety         'C25 H53 Cl Hf Si6'
_chemical_formula_sum            'C25 H53 Cl Hf Si6'
_chemical_formula_weight         736.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6504(3)
_cell_length_b                   15.5103(3)
_cell_length_c                   19.0960(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.407(3)
_cell_angle_gamma                90
_cell_volume                     3594.28(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10263
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8060
_cell_measurement_theta_min      3.1070
_shelx_estimated_absorpt_T_max   0.666
_shelx_estimated_absorpt_T_min   0.175
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 -27 0.0742
-3 0 27 0.0742
1 22 0 0.4337
-1 -22 0 0.4037
-18 1 3 0.0693
18 -1 -3 0.0693

_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method 'Recrystallised from pentane at -25 oC'
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.139
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.0000 0.0000 -27.0000 0.2583 0.9762 0.0205
-3.0000 -0.0000 27.0000 -0.2583 -0.9762 -0.0205
1.0000 22.0000 -0.0000 -0.0130 0.0168 -1.0071
-1.0000 -22.0000 0.0000 0.0130 -0.0168 1.0071
-18.0000 1.0000 3.0000 0.9957 -0.2510 -0.0042
18.0000 -1.0000 -3.0000 -0.9957 0.2510 0.0042

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23140
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.073
_diffrn_reflns_theta_min         2.716
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  25.00   1.00    2.00    --  -18.77 -99.00   0.00   44
  2  ω     -2.00  89.00   1.00    2.00    --   20.02  57.00   0.00   91
  3  ω    -51.00  51.00   1.00    2.00    --   20.02 -77.00 120.00  102
  4  ω    -49.00  42.00   1.00    2.00    --   20.02 -57.00-150.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0578711000
_diffrn_orient_matrix_UB_12      0.0020411000
_diffrn_orient_matrix_UB_13      -0.0159981000
_diffrn_orient_matrix_UB_21      0.0080893000
_diffrn_orient_matrix_UB_22      0.0003973000
_diffrn_orient_matrix_UB_23      -0.0352556000
_diffrn_orient_matrix_UB_31      -0.0024750000
_diffrn_orient_matrix_UB_32      -0.0456657000
_diffrn_orient_matrix_UB_33      -0.0010329000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          -
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7137
_reflns_number_total             8467
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         8467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0596
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.54117(2) 0.41437(2) 0.76164(2) 0.01589(4) Uani 1 1 d . . . . .
Cl1 Cl 0.49820(7) 0.26332(4) 0.74646(4) 0.02411(17) Uani 1 1 d . . . . .
Si1 Si 0.76551(7) 0.38031(5) 0.78755(5) 0.01758(18) Uani 1 1 d . . . . .
Si2 Si 0.87938(8) 0.50191(5) 0.79065(5) 0.0252(2) Uani 1 1 d . . . . .
Si3 Si 0.80440(7) 0.28502(5) 0.70119(5) 0.0218(2) Uani 1 1 d . . . . .
Si4 Si 0.84994(8) 0.30731(5) 0.89795(5) 0.0240(2) Uani 1 1 d . . . . .
Si5 Si 0.36779(7) 0.32159(5) 0.89303(5) 0.0231(2) Uani 1 1 d . . . . .
Si6 Si 0.25693(8) 0.41904(5) 0.60213(5) 0.0264(2) Uani 1 1 d . . . . .
C1 C 1.0289(3) 0.4790(2) 0.8347(2) 0.0381(9) Uani 1 1 d . . . . .
H1A H 1.039699 0.463306 0.885923 0.057 Uiso 1 1 calc GR . . . .
H1B H 1.072479 0.530479 0.831952 0.057 Uiso 1 1 calc GR . . . .
H1C H 1.052708 0.431217 0.809139 0.057 Uiso 1 1 calc GR . . . .
C2 C 0.8430(3) 0.59403(17) 0.8435(2) 0.0334(9) Uani 1 1 d . . . . .
H2A H 0.764550 0.607792 0.823692 0.050 Uiso 1 1 calc GR . . . .
H2B H 0.887201 0.644627 0.839362 0.050 Uiso 1 1 calc GR . . . .
H2C H 0.858121 0.577680 0.894952 0.050 Uiso 1 1 calc GR . . . .
C3 C 0.8694(3) 0.5442(2) 0.69675(19) 0.0381(9) Uani 1 1 d . . . . .
H3A H 0.878432 0.496432 0.665292 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.927446 0.587018 0.699752 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.797169 0.571044 0.676234 0.057 Uiso 1 1 calc GR . . . .
C4 C 0.9883(3) 0.2601(2) 0.9014(2) 0.0403(9) Uani 1 1 d . . . . .
H4A H 0.979880 0.218374 0.861599 0.060 Uiso 1 1 calc GR . . . .
H4B H 1.018831 0.230955 0.948299 0.060 Uiso 1 1 calc GR . . . .
H4C H 1.038323 0.306242 0.895995 0.060 Uiso 1 1 calc GR . . . .
C5 C 0.7651(3) 0.21231(19) 0.91195(18) 0.0335(9) Uani 1 1 d . . . . .
H5A H 0.695142 0.232878 0.918342 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.805621 0.180333 0.955526 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.750367 0.174348 0.869249 0.050 Uiso 1 1 calc GR . . . .
C6 C 0.8769(3) 0.3789(2) 0.98073(18) 0.0357(9) Uani 1 1 d . . . . .
H6A H 0.923297 0.427537 0.975067 0.054 Uiso 1 1 calc GR . . . .
H6B H 0.914685 0.345823 1.024330 0.054 Uiso 1 1 calc GR . . . .
H6C H 0.806770 0.400708 0.985893 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.9518(3) 0.2874(2) 0.7002(2) 0.0450(10) Uani 1 1 d . . . . .
H7A H 0.970294 0.345191 0.686615 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.962974 0.245356 0.664600 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.999432 0.272776 0.748820 0.067 Uiso 1 1 calc GR . . . .
C8 C 0.7254(4) 0.3004(3) 0.6041(2) 0.0657(14) Uani 1 1 d . . . . .
H8A H 0.646666 0.291956 0.598595 0.099 Uiso 1 1 calc GR . . . .
H8B H 0.750139 0.258413 0.573717 0.099 Uiso 1 1 calc GR . . . .
H8C H 0.737575 0.358904 0.588610 0.099 Uiso 1 1 calc GR . . . .
C9 C 0.7729(3) 0.17113(19) 0.7214(2) 0.0478(11) Uani 1 1 d . . . . .
H9A H 0.827594 0.151412 0.765835 0.072 Uiso 1 1 calc GR . . . .
H9B H 0.775536 0.133945 0.680413 0.072 Uiso 1 1 calc GR . . . .
H9C H 0.699243 0.168483 0.728472 0.072 Uiso 1 1 calc GR . . . .
C10 C 0.4511(3) 0.22837(19) 0.93901(19) 0.0364(9) Uani 1 1 d . . . . .
H10A H 0.490957 0.203473 0.906701 0.055 Uiso 1 1 calc GR . . . .
H10B H 0.402264 0.184690 0.950218 0.055 Uiso 1 1 calc GR . . . .
H10C H 0.503896 0.247743 0.984372 0.055 Uiso 1 1 calc GR . . . .
C11 C 0.2567(3) 0.2850(2) 0.81314(18) 0.0312(8) Uani 1 1 d . . . . .
H11A H 0.213661 0.334812 0.789405 0.047 Uiso 1 1 calc GR . . . .
H11B H 0.208559 0.244698 0.829139 0.047 Uiso 1 1 calc GR . . . .
H11C H 0.289103 0.255996 0.778489 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.3060(3) 0.3792(2) 0.9575(2) 0.0392(9) Uani 1 1 d . . . . .
H12A H 0.364495 0.396852 1.000767 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.254536 0.340763 0.972134 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.266396 0.430338 0.933450 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.4636(3) 0.40221(17) 0.87021(17) 0.0189(7) Uani 1 1 d . . . . .
C14 C 0.4355(3) 0.48478(18) 0.83616(17) 0.0228(7) Uani 1 1 d . . . . .
H14 H 0.363243 0.503637 0.811056 0.027 Uiso 1 1 calc R . . . .
C15 C 0.5324(3) 0.53300(19) 0.84611(17) 0.0259(8) Uani 1 1 d . . . . .
H15 H 0.536578 0.590506 0.829968 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6216(3) 0.48241(18) 0.88367(17) 0.0255(8) Uani 1 1 d . . . . .
H16 H 0.697059 0.498707 0.897168 0.031 Uiso 1 1 calc R . . . .
C17 C 0.5784(3) 0.40230(18) 0.89785(16) 0.0199(7) Uani 1 1 d . . . . .
H17 H 0.621224 0.355324 0.922582 0.024 Uiso 1 1 calc R . . . .
C18 C 0.2454(3) 0.29959(19) 0.5974(2) 0.0428(10) Uani 1 1 d . . . . .
H18A H 0.299638 0.276299 0.574644 0.064 Uiso 1 1 calc GR . . . .
H18B H 0.171068 0.283358 0.568328 0.064 Uiso 1 1 calc GR . . . .
H18C H 0.259250 0.276139 0.646865 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.1661(3) 0.4669(2) 0.6531(2) 0.0390(9) Uani 1 1 d . . . . .
H19A H 0.186788 0.444421 0.703063 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.089279 0.451874 0.628720 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.174373 0.529790 0.654338 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.2167(3) 0.4636(2) 0.50797(19) 0.0463(10) Uani 1 1 d . . . . .
H20A H 0.224875 0.526422 0.510062 0.069 Uiso 1 1 calc GR . . . .
H20B H 0.139803 0.448635 0.483715 0.069 Uiso 1 1 calc GR . . . .
H20C H 0.264290 0.439120 0.480454 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.4031(3) 0.45206(17) 0.64298(16) 0.0211(7) Uani 1 1 d . . . . .
C22 C 0.4430(3) 0.53123(18) 0.67820(17) 0.0227(7) Uani 1 1 d . . . . .
H22 H 0.399848 0.572161 0.694973 0.027 Uiso 1 1 calc R . . . .
C23 C 0.5558(3) 0.53978(18) 0.68444(17) 0.0242(7) Uani 1 1 d . . . . .
H23 H 0.602094 0.585926 0.707409 0.029 Uiso 1 1 calc R . . . .
C24 C 0.5880(3) 0.46780(18) 0.65062(17) 0.0252(7) Uani 1 1 d . . . . .
H24 H 0.659417 0.457521 0.645446 0.030 Uiso 1 1 calc R . . . .
C25 C 0.4965(3) 0.41419(18) 0.62602(17) 0.0239(7) Uani 1 1 d . . . . .
H25 H 0.496027 0.360683 0.601723 0.029 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 Cl1 2.4041(7) . ?
Hf1 Si1 2.7901(9) . ?
Hf1 C13 2.539(3) . ?
Hf1 C14 2.466(3) . ?
Hf1 C15 2.470(3) . ?
Hf1 C16 2.498(3) . ?
Hf1 C17 2.516(3) . ?
Hf1 C21 2.508(3) . ?
Hf1 C22 2.500(3) . ?
Hf1 C23 2.479(3) . ?
Hf1 C24 2.498(3) . ?
Hf1 C25 2.490(3) . ?
Si1 Si2 2.3637(11) . ?
Si1 Si3 2.3674(11) . ?
Si1 Si4 2.3655(12) . ?
Si2 C1 1.874(3) . ?
Si2 C2 1.880(3) . ?
Si2 C3 1.880(3) . ?
Si3 C7 1.871(3) . ?
Si3 C8 1.857(4) . ?
Si3 C9 1.875(3) . ?
Si4 C4 1.882(3) . ?
Si4 C5 1.886(3) . ?
Si4 C6 1.883(3) . ?
Si5 C10 1.857(3) . ?
Si5 C11 1.847(3) . ?
Si5 C12 1.862(3) . ?
Si5 C13 1.876(3) . ?
Si6 C18 1.859(3) . ?
Si6 C19 1.857(3) . ?
Si6 C20 1.858(3) . ?
Si6 C21 1.864(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 C14 1.435(4) . ?
C13 C17 1.399(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.403(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.414(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 C22 1.422(4) . ?
C21 C25 1.436(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.406(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(4) . ?
C25 H25 0.9500 . ?

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
_geom_angle_publ_flag
Cl1 Hf1 Si1 91.20(3) . . ?
Cl1 Hf1 C13 84.24(6) . . ?
Cl1 Hf1 C14 111.11(7) . . ?
Cl1 Hf1 C15 138.97(8) . . ?
Cl1 Hf1 C16 122.88(7) . . ?
Cl1 Hf1 C17 91.26(7) . . ?
Cl1 Hf1 C21 92.42(7) . . ?
Cl1 Hf1 C22 125.11(7) . . ?
Cl1 Hf1 C23 138.19(8) . . ?
Cl1 Hf1 C24 108.70(7) . . ?
Cl1 Hf1 C25 84.05(7) . . ?
C13 Hf1 Si1 116.72(7) . . ?
C14 Hf1 Si1 132.20(8) . . ?
C14 Hf1 C13 33.28(9) . . ?
C14 Hf1 C15 33.02(10) . . ?
C14 Hf1 C16 54.48(11) . . ?
C14 Hf1 C17 53.85(10) . . ?
C14 Hf1 C21 93.75(10) . . ?
C14 Hf1 C22 78.11(10) . . ?
C14 Hf1 C23 98.01(10) . . ?
C14 Hf1 C24 129.79(10) . . ?
C14 Hf1 C25 126.86(10) . . ?
C15 Hf1 Si1 104.86(8) . . ?
C15 Hf1 C13 54.76(9) . . ?
C15 Hf1 C16 32.62(10) . . ?
C15 Hf1 C17 53.86(10) . . ?
C15 Hf1 C21 105.55(10) . . ?
C15 Hf1 C22 76.71(10) . . ?
C15 Hf1 C23 80.12(11) . . ?
C15 Hf1 C24 111.85(10) . . ?
C15 Hf1 C25 129.88(10) . . ?
C16 Hf1 Si1 77.80(8) . . ?
C16 Hf1 C13 54.49(10) . . ?
C16 Hf1 C17 32.76(9) . . ?
C16 Hf1 C21 137.78(10) . . ?
C16 Hf1 C22 106.64(10) . . ?
C16 Hf1 C24 121.32(10) . . ?
C17 Hf1 Si1 85.32(7) . . ?
C17 Hf1 C13 32.12(10) . . ?
C21 Hf1 Si1 128.18(7) . . ?
C21 Hf1 C13 115.08(10) . . ?
C21 Hf1 C17 146.16(10) . . ?
C22 Hf1 Si1 123.20(8) . . ?
C22 Hf1 C13 109.71(10) . . ?
C22 Hf1 C17 128.84(10) . . ?
C22 Hf1 C21 33.00(9) . . ?
C23 Hf1 Si1 90.63(8) . . ?
C23 Hf1 C13 130.91(10) . . ?
C23 Hf1 C16 98.28(10) . . ?
C23 Hf1 C17 130.51(10) . . ?
C23 Hf1 C21 55.23(10) . . ?
C23 Hf1 C22 32.76(10) . . ?
C23 Hf1 C24 32.82(9) . . ?
C23 Hf1 C25 54.23(10) . . ?
C24 Hf1 Si1 74.95(8) . . ?
C24 Hf1 C13 163.04(9) . . ?
C24 Hf1 C17 151.88(10) . . ?
C24 Hf1 C21 55.07(10) . . ?
C24 Hf1 C22 54.03(10) . . ?
C25 Hf1 Si1 96.02(8) . . ?
C25 Hf1 C13 145.35(11) . . ?
C25 Hf1 C16 152.10(10) . . ?
C25 Hf1 C17 175.14(9) . . ?
C25 Hf1 C21 33.39(10) . . ?
C25 Hf1 C22 53.98(10) . . ?
C25 Hf1 C24 32.47(10) . . ?
Si2 Si1 Hf1 115.82(4) . . ?
Si2 Si1 Si3 105.69(4) . . ?
Si2 Si1 Si4 103.95(5) . . ?
Si3 Si1 Hf1 113.31(4) . . ?
Si4 Si1 Hf1 115.42(4) . . ?
Si4 Si1 Si3 101.04(4) . . ?
C1 Si2 Si1 113.00(11) . . ?
C1 Si2 C2 105.83(17) . . ?
C1 Si2 C3 106.33(17) . . ?
C2 Si2 Si1 112.32(11) . . ?
C3 Si2 Si1 112.22(11) . . ?
C3 Si2 C2 106.65(16) . . ?
C7 Si3 Si1 113.51(12) . . ?
C7 Si3 C9 106.89(17) . . ?
C8 Si3 Si1 117.15(12) . . ?
C8 Si3 C7 104.1(2) . . ?
C8 Si3 C9 103.9(2) . . ?
C9 Si3 Si1 110.31(12) . . ?
C4 Si4 Si1 113.50(12) . . ?
C4 Si4 C5 104.60(15) . . ?
C4 Si4 C6 104.74(16) . . ?
C5 Si4 Si1 111.62(11) . . ?
C6 Si4 Si1 113.26(11) . . ?
C6 Si4 C5 108.50(16) . . ?
C10 Si5 C12 110.44(17) . . ?
C10 Si5 C13 108.15(15) . . ?
C11 Si5 C10 110.40(15) . . ?
C11 Si5 C12 109.27(16) . . ?
C11 Si5 C13 113.79(14) . . ?
C12 Si5 C13 104.65(15) . . ?
C18 Si6 C21 110.45(15) . . ?
C19 Si6 C18 111.84(17) . . ?
C19 Si6 C20 108.52(18) . . ?
C19 Si6 C21 110.99(15) . . ?
C20 Si6 C18 109.12(17) . . ?
C20 Si6 C21 105.71(16) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si4 C4 H4A 109.5 . . ?
Si4 C4 H4B 109.5 . . ?
Si4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si5 C11 H11A 109.5 . . ?
Si5 C11 H11B 109.5 . . ?
Si5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 Hf1 131.54(14) . . ?
C14 C13 Hf1 70.56(17) . . ?
C14 C13 Si5 127.3(2) . . ?
C17 C13 Hf1 73.04(18) . . ?
C17 C13 Si5 125.7(2) . . ?
C17 C13 C14 105.6(3) . . ?
Hf1 C14 H14 116.5 . . ?
C13 C14 Hf1 76.16(16) . . ?
C13 C14 H14 125.7 . . ?
C15 C14 Hf1 73.65(18) . . ?
C15 C14 C13 108.6(3) . . ?
C15 C14 H14 125.7 . . ?
Hf1 C15 H15 118.1 . . ?
C14 C15 Hf1 73.33(16) . . ?
C14 C15 H15 125.7 . . ?
C16 C15 Hf1 74.79(17) . . ?
C16 C15 C14 108.6(3) . . ?
C16 C15 H15 125.7 . . ?
Hf1 C16 H16 118.6 . . ?
C15 C16 Hf1 72.59(18) . . ?
C15 C16 H16 126.5 . . ?
C15 C16 C17 107.0(3) . . ?
C17 C16 Hf1 74.32(17) . . ?
C17 C16 H16 126.5 . . ?
Hf1 C17 H17 119.0 . . ?
C13 C17 Hf1 74.85(18) . . ?
C13 C17 C16 110.2(3) . . ?
C13 C17 H17 124.9 . . ?
C16 C17 Hf1 72.92(17) . . ?
C16 C17 H17 124.9 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 Hf1 132.01(15) . . ?
C22 C21 Hf1 73.17(17) . . ?
C22 C21 Si6 127.8(2) . . ?
C22 C21 C25 104.8(3) . . ?
C25 C21 Hf1 72.61(17) . . ?
C25 C21 Si6 125.1(2) . . ?
Hf1 C22 H22 119.9 . . ?
C21 C22 Hf1 73.83(16) . . ?
C21 C22 H22 125.1 . . ?
C23 C22 Hf1 72.80(17) . . ?
C23 C22 C21 109.7(3) . . ?
C23 C22 H22 125.1 . . ?
Hf1 C23 H23 117.2 . . ?
C22 C23 Hf1 74.44(17) . . ?
C22 C23 H23 126.1 . . ?
C22 C23 C24 107.8(3) . . ?
C24 C23 Hf1 74.34(16) . . ?
C24 C23 H23 126.1 . . ?
Hf1 C24 H24 119.5 . . ?
C23 C24 Hf1 72.84(17) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 Hf1 73.44(18) . . ?
C25 C24 C23 107.9(3) . . ?
C25 C24 H24 126.0 . . ?
Hf1 C25 H25 118.5 . . ?
C21 C25 Hf1 74.01(17) . . ?
C21 C25 H25 125.1 . . ?
C24 C25 Hf1 74.10(18) . . ?
C24 C25 C21 109.7(3) . . ?
C24 C25 H25 125.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hf1 C13 C14 C15 -67.1(2) . . . . ?
Hf1 C13 C17 C16 64.9(2) . . . . ?
Hf1 C14 C15 C16 -67.1(2) . . . . ?
Hf1 C15 C16 C17 -66.9(2) . . . . ?
Hf1 C16 C17 C13 -66.2(2) . . . . ?
Hf1 C21 C22 C23 64.5(2) . . . . ?
Hf1 C21 C25 C24 -66.1(2) . . . . ?
Hf1 C22 C23 C24 67.5(2) . . . . ?
Hf1 C23 C24 C25 65.6(2) . . . . ?
Hf1 C24 C25 C21 66.0(2) . . . . ?
Si5 C13 C14 Hf1 -128.0(2) . . . . ?
Si5 C13 C14 C15 164.9(2) . . . . ?
Si5 C13 C17 Hf1 129.4(2) . . . . ?
Si5 C13 C17 C16 -165.7(2) . . . . ?
Si6 C21 C22 Hf1 130.6(3) . . . . ?
Si6 C21 C22 C23 -165.0(2) . . . . ?
Si6 C21 C25 Hf1 -129.6(2) . . . . ?
Si6 C21 C25 C24 164.4(2) . . . . ?
C10 Si5 C13 Hf1 85.1(2) . . . . ?
C10 Si5 C13 C14 -178.2(3) . . . . ?
C10 Si5 C13 C17 -13.9(3) . . . . ?
C11 Si5 C13 Hf1 -38.0(2) . . . . ?
C11 Si5 C13 C14 58.7(3) . . . . ?
C11 Si5 C13 C17 -137.0(3) . . . . ?
C12 Si5 C13 Hf1 -157.2(2) . . . . ?
C12 Si5 C13 C14 -60.5(3) . . . . ?
C12 Si5 C13 C17 103.8(3) . . . . ?
C13 C14 C15 Hf1 68.8(2) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C14 C13 C17 Hf1 -63.5(2) . . . . ?
C14 C13 C17 C16 1.4(3) . . . . ?
C14 C15 C16 Hf1 66.1(2) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C15 C16 C17 Hf1 65.7(2) . . . . ?
C15 C16 C17 C13 -0.4(4) . . . . ?
C17 C13 C14 Hf1 65.2(2) . . . . ?
C17 C13 C14 C15 -1.9(3) . . . . ?
C18 Si6 C21 Hf1 -55.2(2) . . . . ?
C18 Si6 C21 C22 -157.0(3) . . . . ?
C18 Si6 C21 C25 42.9(3) . . . . ?
C19 Si6 C21 Hf1 69.4(2) . . . . ?
C19 Si6 C21 C22 -32.4(3) . . . . ?
C19 Si6 C21 C25 167.6(3) . . . . ?
C20 Si6 C21 Hf1 -173.11(19) . . . . ?
C20 Si6 C21 C22 85.1(3) . . . . ?
C20 Si6 C21 C25 -75.0(3) . . . . ?
C21 C22 C23 Hf1 -65.1(2) . . . . ?
C21 C22 C23 C24 2.3(3) . . . . ?
C22 C21 C25 Hf1 66.6(2) . . . . ?
C22 C21 C25 C24 0.6(3) . . . . ?
C22 C23 C24 Hf1 -67.5(2) . . . . ?
C22 C23 C24 C25 -1.9(3) . . . . ?
C23 C24 C25 Hf1 -65.2(2) . . . . ?
C23 C24 C25 C21 0.8(4) . . . . ?
C25 C21 C22 Hf1 -66.2(2) . . . . ?
C25 C21 C22 C23 -1.8(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted from fomblin oil'
_olex2_submission_original_sample_id BR3.257
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.665
_oxdiff_exptl_absorpt_empirical_full_min 0.526
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2252361'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_manchester_internal_diff_code   adpm680
_manchester_internal_coll_client GW
_manchester_internal_coll_user   GW
_manchester_internal_coll_date   24/07/2021
_manchester_internal_process_date 24/07/2021
_manchester_internal_process_user BR
_manchester_internal_solution_date 28/07/2021
_manchester_internal_solution_user BR
_manchester_internal_refinement_date 28/07/2021
_manchester_internal_refinement_user BR
_manchester_internal_validation_date 25/01/2023
_manchester_internal_validation_user AW
_manchester_internal_archive_date 25/01/2023
_manchester_internal_archive_user AW
_refine_special_details          ?
_vrf_PLAT973_6                   
;
PROBLEM: Check Calcd Positive Resid. Density on Hf1 2.67 eA-3
RESPONSE: Residual density is close to a heavy atom and present
despite applyng absorption corrections. It is not chemically significant
;


_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        "[Hf(Cp')2(Bn)2]"
_chemical_formula_moiety         'C30 H40 Hf Si2'
_chemical_formula_sum            'C30 H40 Hf Si2'
_chemical_formula_weight         635.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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'
Hf Hf -0.5830 6.1852 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1816(6)
_cell_length_b                   13.2144(6)
_cell_length_c                   20.7629(8)
_cell_angle_alpha                86.723(3)
_cell_angle_beta                 74.850(4)
_cell_angle_gamma                63.240(5)
_cell_volume                     2873.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5290
_cell_measurement_theta_min      2.3500
_shelx_estimated_absorpt_T_max   0.610
_shelx_estimated_absorpt_T_min   0.469
_exptl_absorpt_coefficient_mu    3.729
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 11 20 0.0800
0 -11 -20 0.0800
-10 4 -22 0.0791
10 -4 22 0.0791
10 17 -8 0.0736
-10 -17 8 0.0736

_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method 
'Crystallised from concentrated pentane at -25oC'
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.147
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0002 11.0000 19.9999 0.1780 0.7978 -0.5838
-0.0002 -11.0000 -19.9999 -0.1780 -0.7978 0.5838
-10.0001 3.9998 -22.0002 -0.1301 -0.6280 -0.7451
10.0001 -3.9998 22.0002 0.1301 0.6280 0.7451
10.0001 17.0002 -8.0001 0.9232 -0.2251 -0.3451
-10.0001 -17.0002 8.0001 -0.9232 0.2251 0.3451

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.1055
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24285
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.084
_diffrn_reflns_theta_min         2.037
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  41.00   1.00    3.16    --   20.18  77.00-180.00   46
  2  ω     48.00  89.00   1.00    3.16    --   20.18  57.00-180.00   41
  3  ω     -4.00  40.00   1.00    3.16    --   20.18  77.00   0.00   44
  4  ω     -5.00  42.00   1.00    3.16    --   20.18  77.00 -90.00   47
  5  ω    -11.00  25.00   1.00    3.16    --   20.18  77.00 150.00   36
  6  ω    -28.00  88.00   1.00    3.16    --   20.18  19.00   0.00  116
  7  ω    -49.00  41.00   1.00    3.16    --   20.18 -57.00  30.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0389423000
_diffrn_orient_matrix_UB_12      0.0282691000
_diffrn_orient_matrix_UB_13      -0.0066492000
_diffrn_orient_matrix_UB_21      -0.0102077000
_diffrn_orient_matrix_UB_22      0.0091636000
_diffrn_orient_matrix_UB_23      0.0348491000
_diffrn_orient_matrix_UB_31      0.0543252000
_diffrn_orient_matrix_UB_32      -0.0524266000
_diffrn_orient_matrix_UB_33      -0.0003578000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          -
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9151
_reflns_number_total             13234
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.419
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         13234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+0.3388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0979
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C8(H8A,H8B), C31(H31A,H31B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C49(H49), C50(H50), C51(H51),
  C52(H52), C57(H57), C58(H58), C59(H59), C60(H60)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.32633(2) 0.81380(2) 0.54364(2) 0.01884(8) Uani 1 1 d . . . . .
Si1 Si 0.42009(17) 0.80071(16) 0.34397(9) 0.0255(4) Uani 1 1 d . . . . .
Si2 Si 0.11637(18) 1.14502(16) 0.59351(11) 0.0315(5) Uani 1 1 d . . . . .
C1 C 0.3511(5) 0.8139(5) 0.6488(3) 0.0233(15) Uani 1 1 d . . . . .
H1A H 0.308551 0.894173 0.666572 0.028 Uiso 1 1 calc R . . . .
H1B H 0.302437 0.776532 0.676616 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4807(6) 0.7605(5) 0.6613(3) 0.0238(16) Uani 1 1 d . . . . .
C3 C 0.5451(6) 0.6426(5) 0.6644(3) 0.0260(16) Uani 1 1 d . . . . .
H3 H 0.503182 0.597494 0.662895 0.031 Uiso 1 1 calc R . . . .
C4 C 0.6700(6) 0.5910(6) 0.6696(3) 0.0336(18) Uani 1 1 d . . . . .
H4 H 0.712111 0.511025 0.671978 0.040 Uiso 1 1 calc R . . . .
C5 C 0.7331(6) 0.6538(7) 0.6714(3) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.818940 0.617883 0.674124 0.044 Uiso 1 1 calc R . . . .
C6 C 0.6699(7) 0.7704(6) 0.6692(3) 0.0363(19) Uani 1 1 d . . . . .
H6 H 0.713007 0.814573 0.670536 0.044 Uiso 1 1 calc R . . . .
C7 C 0.5451(6) 0.8239(6) 0.6651(3) 0.0287(17) Uani 1 1 d . . . . .
H7 H 0.502747 0.904282 0.664919 0.034 Uiso 1 1 calc R . . . .
C8 C 0.3701(6) 0.6283(5) 0.5355(3) 0.0228(15) Uani 1 1 d . . . . .
H8A H 0.397148 0.606062 0.487040 0.027 Uiso 1 1 calc R . . . .
H8B H 0.446333 0.585652 0.552404 0.027 Uiso 1 1 calc R . . . .
C9 C 0.2800(6) 0.5825(5) 0.5664(3) 0.0253(16) Uani 1 1 d . . . . .
C10 C 0.2523(6) 0.5635(5) 0.6339(3) 0.0249(16) Uani 1 1 d . . . . .
H10 H 0.291945 0.581526 0.662197 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1682(6) 0.5188(5) 0.6610(3) 0.0302(18) Uani 1 1 d . . . . .
H11 H 0.151410 0.506332 0.707268 0.036 Uiso 1 1 calc R . . . .
C12 C 0.1082(6) 0.4922(6) 0.6210(4) 0.0366(19) Uani 1 1 d . . . . .
H12 H 0.050815 0.461186 0.639480 0.044 Uiso 1 1 calc R . . . .
C13 C 0.1336(6) 0.5116(6) 0.5538(4) 0.0368(19) Uani 1 1 d . . . . .
H13 H 0.091994 0.495217 0.526004 0.044 Uiso 1 1 calc R . . . .
C14 C 0.2184(6) 0.5543(5) 0.5269(4) 0.0312(18) Uani 1 1 d . . . . .
H14 H 0.235926 0.565135 0.480412 0.037 Uiso 1 1 calc R . . . .
C15 C 0.5617(6) 0.7914(6) 0.2782(3) 0.040(2) Uani 1 1 d . . . . .
H15A H 0.637977 0.724557 0.283717 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.571891 0.859993 0.282275 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.550023 0.784574 0.234014 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.4089(6) 0.6654(5) 0.3389(3) 0.0314(17) Uani 1 1 d . . . . .
H16A H 0.399807 0.654028 0.294750 0.047 Uiso 1 1 calc GR . . . .
H16B H 0.334706 0.669178 0.373532 0.047 Uiso 1 1 calc GR . . . .
H16C H 0.486452 0.601853 0.345843 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.2746(6) 0.9242(5) 0.3303(3) 0.0362(19) Uani 1 1 d . . . . .
H17A H 0.276557 0.995075 0.339758 0.054 Uiso 1 1 calc GR . . . .
H17B H 0.198418 0.922747 0.360142 0.054 Uiso 1 1 calc GR . . . .
H17C H 0.272551 0.919520 0.283686 0.054 Uiso 1 1 calc GR . . . .
C18 C 0.4502(5) 0.8149(5) 0.4255(3) 0.0213(15) Uani 1 1 d . . . . .
C19 C 0.5371(5) 0.7220(5) 0.4542(3) 0.0198(15) Uani 1 1 d . . . . .
H19 H 0.573551 0.644317 0.439060 0.024 Uiso 1 1 calc R . . . .
C20 C 0.5604(5) 0.7614(5) 0.5073(3) 0.0216(15) Uani 1 1 d . . . . .
H20 H 0.613235 0.716250 0.534788 0.026 Uiso 1 1 calc R . . . .
C21 C 0.4920(5) 0.8796(5) 0.5129(3) 0.0242(16) Uani 1 1 d . . . . .
H21 H 0.491023 0.928947 0.544783 0.029 Uiso 1 1 calc R . . . .
C22 C 0.4257(6) 0.9133(5) 0.4642(3) 0.0213(15) Uani 1 1 d . . . . .
H22 H 0.372160 0.989677 0.457429 0.026 Uiso 1 1 calc R . . . .
C23 C 0.1286(7) 1.2214(6) 0.5155(4) 0.045(2) Uani 1 1 d . . . . .
H23A H 0.122342 1.295391 0.526200 0.067 Uiso 1 1 calc GR . . . .
H23B H 0.059175 1.232578 0.496001 0.067 Uiso 1 1 calc GR . . . .
H23C H 0.210675 1.176276 0.483365 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.2354(6) 1.1394(6) 0.6359(4) 0.0347(19) Uani 1 1 d . . . . .
H24A H 0.321486 1.095193 0.607018 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.225648 1.103386 0.678189 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.221911 1.216752 0.644884 0.052 Uiso 1 1 calc GR . . . .
C25 C -0.0436(6) 1.2254(6) 0.6531(4) 0.049(2) Uani 1 1 d . . . . .
H25A H -0.064281 1.306077 0.656022 0.073 Uiso 1 1 calc GR . . . .
H25B H -0.042562 1.195743 0.697371 0.073 Uiso 1 1 calc GR . . . .
H25C H -0.108043 1.216740 0.637115 0.073 Uiso 1 1 calc GR . . . .
C26 C 0.1298(5) 1.0032(5) 0.5712(3) 0.0249(16) Uani 1 1 d . . . . .
C27 C 0.1013(5) 0.9269(5) 0.6151(3) 0.0254(17) Uani 1 1 d . . . . .
H27 H 0.084156 0.933514 0.662457 0.030 Uiso 1 1 calc R . . . .
C28 C 0.1022(6) 0.8409(6) 0.5789(4) 0.0332(19) Uani 1 1 d . . . . .
H28 H 0.087442 0.779074 0.596992 0.040 Uiso 1 1 calc R . . . .
C29 C 0.1284(5) 0.8616(6) 0.5115(4) 0.0309(18) Uani 1 1 d . . . . .
H29 H 0.135789 0.816027 0.475336 0.037 Uiso 1 1 calc R . . . .
C30 C 0.1418(6) 0.9614(5) 0.5067(4) 0.0300(18) Uani 1 1 d . . . . .
H30 H 0.156800 0.996318 0.466322 0.036 Uiso 1 1 calc R . . . .
Hf2 Hf 0.20617(2) 0.66344(2) 0.92991(2) 0.02018(8) Uani 1 1 d . . . . .
Si3 Si -0.0508(2) 0.82058(19) 0.82931(12) 0.0465(7) Uani 1 1 d . . . . .
Si4 Si 0.36309(19) 0.87379(17) 0.88690(10) 0.0317(5) Uani 1 1 d . . . . .
C31 C 0.3925(6) 0.5334(5) 0.9495(3) 0.0256(16) Uani 1 1 d . . . . .
H31A H 0.451878 0.567715 0.937292 0.031 Uiso 1 1 calc R . . . .
H31B H 0.375066 0.527964 0.998515 0.031 Uiso 1 1 calc R . . . .
C32 C 0.4660(6) 0.4141(5) 0.9192(3) 0.0281(17) Uani 1 1 d . . . . .
C33 C 0.4235(7) 0.3330(6) 0.9409(4) 0.0329(18) Uani 1 1 d . . . . .
H33 H 0.346972 0.354259 0.975598 0.039 Uiso 1 1 calc R . . . .
C34 C 0.4910(8) 0.2206(6) 0.9128(4) 0.046(2) Uani 1 1 d . . . . .
H34 H 0.459163 0.167448 0.928296 0.055 Uiso 1 1 calc R . . . .
C35 C 0.6032(8) 0.1868(7) 0.8630(4) 0.055(3) Uani 1 1 d . . . . .
H35 H 0.649981 0.110457 0.844439 0.066 Uiso 1 1 calc R . . . .
C36 C 0.6457(7) 0.2662(6) 0.8407(3) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.721700 0.244787 0.805712 0.049 Uiso 1 1 calc R . . . .
C37 C 0.5783(6) 0.3788(6) 0.8691(3) 0.0343(19) Uani 1 1 d . . . . .
H37 H 0.610638 0.431542 0.853389 0.041 Uiso 1 1 calc R . . . .
C38 C 0.0826(6) 0.5852(5) 0.9920(3) 0.0261(16) Uani 1 1 d . . . . .
H38A H 0.001151 0.619446 0.979131 0.031 Uiso 1 1 calc R . . . .
H38B H 0.125331 0.503519 0.976963 0.031 Uiso 1 1 calc R . . . .
C39 C 0.0494(6) 0.5921(6) 1.0665(3) 0.0300(17) Uani 1 1 d . . . . .
C40 C 0.1352(7) 0.5228(6) 1.1014(4) 0.038(2) Uani 1 1 d . . . . .
H40 H 0.215198 0.465179 1.077123 0.046 Uiso 1 1 calc R . . . .
C41 C 0.1090(8) 0.5341(8) 1.1704(4) 0.050(2) Uani 1 1 d . . . . .
H41 H 0.170727 0.486078 1.192722 0.060 Uiso 1 1 calc R . . . .
C42 C -0.0090(10) 0.6167(9) 1.2066(4) 0.069(3) Uani 1 1 d . . . . .
H42 H -0.028660 0.626268 1.253873 0.083 Uiso 1 1 calc R . . . .
C43 C -0.0967(9) 0.6844(8) 1.1727(5) 0.062(3) Uani 1 1 d . . . . .
H43 H -0.177560 0.740730 1.197034 0.074 Uiso 1 1 calc R . . . .
C44 C -0.0689(7) 0.6717(6) 1.1044(4) 0.043(2) Uani 1 1 d . . . . .
H44 H -0.131969 0.718297 1.082457 0.051 Uiso 1 1 calc R . . . .
C45 C -0.1726(7) 0.8289(9) 0.9064(4) 0.094(4) Uani 1 1 d . . . . .
H45A H -0.257706 0.874386 0.899684 0.140 Uiso 1 1 calc GR . . . .
H45B H -0.163342 0.864509 0.943442 0.140 Uiso 1 1 calc GR . . . .
H45C H -0.161425 0.752173 0.916990 0.140 Uiso 1 1 calc GR . . . .
C46 C -0.0934(7) 0.7796(6) 0.7587(4) 0.050(2) Uani 1 1 d . . . . .
H46A H -0.107203 0.712249 0.769077 0.075 Uiso 1 1 calc GR . . . .
H46B H -0.023964 0.762536 0.717920 0.075 Uiso 1 1 calc GR . . . .
H46C H -0.171626 0.842440 0.752009 0.075 Uiso 1 1 calc GR . . . .
C47 C -0.0461(8) 0.9613(6) 0.8142(4) 0.066(3) Uani 1 1 d . . . . .
H47A H -0.099091 1.002638 0.784072 0.099 Uiso 1 1 calc GR . . . .
H47B H 0.041921 0.947724 0.793836 0.099 Uiso 1 1 calc GR . . . .
H47C H -0.078886 1.006353 0.856864 0.099 Uiso 1 1 calc GR . . . .
C48 C 0.1090(6) 0.7068(6) 0.8326(3) 0.0273(17) Uani 1 1 d . . . . .
C49 C 0.1368(6) 0.5915(6) 0.8455(3) 0.0275(16) Uani 1 1 d . . . . .
H49 H 0.075279 0.564066 0.861124 0.033 Uiso 1 1 calc R . . . .
C50 C 0.2671(6) 0.5263(6) 0.8317(3) 0.0283(17) Uani 1 1 d . . . . .
H50 H 0.309566 0.446843 0.836005 0.034 Uiso 1 1 calc R . . . .
C51 C 0.3274(6) 0.5963(6) 0.8102(3) 0.0261(16) Uani 1 1 d . . . . .
H51 H 0.416479 0.573229 0.797902 0.031 Uiso 1 1 calc R . . . .
C52 C 0.2306(6) 0.7065(6) 0.8106(3) 0.0285(17) Uani 1 1 d . . . . .
H52 H 0.243775 0.771249 0.798075 0.034 Uiso 1 1 calc R . . . .
C53 C 0.2931(7) 0.9669(6) 0.8220(3) 0.045(2) Uani 1 1 d . . . . .
H53A H 0.346790 1.003007 0.800465 0.067 Uiso 1 1 calc GR . . . .
H53B H 0.207078 1.025527 0.843405 0.067 Uiso 1 1 calc GR . . . .
H53C H 0.288821 0.920684 0.788359 0.067 Uiso 1 1 calc GR . . . .
C54 C 0.5147(6) 0.7468(6) 0.8494(3) 0.042(2) Uani 1 1 d . . . . .
H54A H 0.501579 0.705937 0.816555 0.062 Uiso 1 1 calc GR . . . .
H54B H 0.542791 0.696809 0.884627 0.062 Uiso 1 1 calc GR . . . .
H54C H 0.579976 0.770675 0.827232 0.062 Uiso 1 1 calc GR . . . .
C55 C 0.4000(7) 0.9591(6) 0.9392(4) 0.049(2) Uani 1 1 d . . . . .
H55A H 0.472572 0.970408 0.912807 0.074 Uiso 1 1 calc GR . . . .
H55B H 0.421311 0.918399 0.978588 0.074 Uiso 1 1 calc GR . . . .
H55C H 0.325551 1.032998 0.953531 0.074 Uiso 1 1 calc GR . . . .
C56 C 0.2435(6) 0.8320(5) 0.9434(3) 0.0282(17) Uani 1 1 d . . . . .
C57 C 0.1129(7) 0.8738(5) 0.9467(3) 0.0328(18) Uani 1 1 d . . . . .
H57 H 0.072135 0.918794 0.914698 0.039 Uiso 1 1 calc R . . . .
C58 C 0.0524(6) 0.8391(5) 1.0043(3) 0.0324(18) Uani 1 1 d . . . . .
H58 H -0.034834 0.855005 1.017669 0.039 Uiso 1 1 calc R . . . .
C59 C 0.1457(6) 0.7760(5) 1.0388(3) 0.0297(17) Uani 1 1 d . . . . .
H59 H 0.132816 0.741359 1.079650 0.036 Uiso 1 1 calc R . . . .
C60 C 0.2611(6) 0.7742(5) 1.0014(3) 0.0272(16) Uani 1 1 d . . . . .
H60 H 0.339351 0.738946 1.013592 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 C1 2.281(6) . ?
Hf1 C8 2.268(6) . ?
Hf1 C18 2.525(6) . ?
Hf1 C19 2.544(5) . ?
Hf1 C20 2.518(6) . ?
Hf1 C21 2.466(6) . ?
Hf1 C22 2.461(6) . ?
Hf1 C26 2.525(5) . ?
Hf1 C27 2.528(5) . ?
Hf1 C28 2.495(6) . ?
Hf1 C29 2.466(6) . ?
Hf1 C30 2.495(6) . ?
Si1 C15 1.858(6) . ?
Si1 C16 1.864(7) . ?
Si1 C17 1.868(6) . ?
Si1 C18 1.859(7) . ?
Si2 C23 1.867(7) . ?
Si2 C24 1.856(7) . ?
Si2 C25 1.866(6) . ?
Si2 C26 1.881(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.499(8) . ?
C2 C3 1.401(8) . ?
C2 C7 1.397(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(9) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.473(9) . ?
C9 C10 1.391(8) . ?
C9 C14 1.407(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(9) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.436(8) . ?
C18 C22 1.438(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(8) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.420(9) . ?
C26 C30 1.423(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(9) . ?
C30 H30 0.9500 . ?
Hf2 C31 2.271(6) . ?
Hf2 C38 2.287(6) . ?
Hf2 C48 2.513(7) . ?
Hf2 C49 2.525(7) . ?
Hf2 C50 2.532(6) . ?
Hf2 C51 2.509(6) . ?
Hf2 C52 2.481(6) . ?
Hf2 C56 2.509(7) . ?
Hf2 C57 2.490(6) . ?
Hf2 C58 2.503(6) . ?
Hf2 C59 2.529(7) . ?
Hf2 C60 2.538(7) . ?
Si3 C45 1.846(8) . ?
Si3 C46 1.858(8) . ?
Si3 C47 1.891(9) . ?
Si3 C48 1.865(6) . ?
Si4 C53 1.876(7) . ?
Si4 C54 1.855(7) . ?
Si4 C55 1.871(8) . ?
Si4 C56 1.887(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.492(8) . ?
C32 C33 1.394(10) . ?
C32 C37 1.382(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.403(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.375(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.407(9) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.490(9) . ?
C39 C40 1.384(9) . ?
C39 C44 1.393(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.392(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.376(12) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(11) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.429(9) . ?
C48 C52 1.430(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.409(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.400(8) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.413(9) . ?
C56 C60 1.401(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.401(9) . ?
C58 H58 0.9500 . ?
C58 C59 1.416(9) . ?
C59 H59 0.9500 . ?
C59 C60 1.408(9) . ?
C60 H60 0.9500 . ?

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
_geom_angle_publ_flag
C1 Hf1 C18 137.2(2) . . ?
C1 Hf1 C19 113.1(2) . . ?
C1 Hf1 C20 84.0(2) . . ?
C1 Hf1 C21 84.4(2) . . ?
C1 Hf1 C22 114.6(2) . . ?
C1 Hf1 C26 91.4(2) . . ?
C1 Hf1 C27 76.4(2) . . ?
C1 Hf1 C28 96.4(2) . . ?
C1 Hf1 C29 127.8(2) . . ?
C1 Hf1 C30 124.0(2) . . ?
C8 Hf1 C1 96.2(2) . . ?
C8 Hf1 C18 95.4(2) . . ?
C8 Hf1 C19 75.6(2) . . ?
C8 Hf1 C20 90.9(2) . . ?
C8 Hf1 C21 123.2(2) . . ?
C8 Hf1 C22 127.3(2) . . ?
C8 Hf1 C26 136.9(2) . . ?
C8 Hf1 C27 109.2(2) . . ?
C8 Hf1 C28 82.3(2) . . ?
C8 Hf1 C29 88.0(2) . . ?
C8 Hf1 C30 119.9(2) . . ?
C18 Hf1 C19 32.90(17) . . ?
C18 Hf1 C27 136.4(2) . . ?
C20 Hf1 C18 54.8(2) . . ?
C20 Hf1 C19 31.87(19) . . ?
C20 Hf1 C26 132.1(2) . . ?
C20 Hf1 C27 153.1(2) . . ?
C21 Hf1 C18 55.1(2) . . ?
C21 Hf1 C19 53.2(2) . . ?
C21 Hf1 C20 32.47(19) . . ?
C21 Hf1 C26 99.7(2) . . ?
C21 Hf1 C27 125.7(2) . . ?
C21 Hf1 C28 154.3(2) . . ?
C21 Hf1 C30 105.1(2) . . ?
C22 Hf1 C18 33.5(2) . . ?
C22 Hf1 C19 53.61(19) . . ?
C22 Hf1 C20 54.06(19) . . ?
C22 Hf1 C21 32.7(2) . . ?
C22 Hf1 C26 86.2(2) . . ?
C22 Hf1 C27 118.7(2) . . ?
C22 Hf1 C28 131.1(2) . . ?
C22 Hf1 C29 102.9(2) . . ?
C22 Hf1 C30 77.5(2) . . ?
C26 Hf1 C18 107.2(2) . . ?
C26 Hf1 C19 138.4(2) . . ?
C26 Hf1 C27 32.6(2) . . ?
C27 Hf1 C19 169.3(2) . . ?
C28 Hf1 C18 125.9(2) . . ?
C28 Hf1 C19 144.6(2) . . ?
C28 Hf1 C20 173.2(2) . . ?
C28 Hf1 C26 54.7(2) . . ?
C28 Hf1 C27 32.2(2) . . ?
C29 Hf1 C18 93.6(2) . . ?
C29 Hf1 C19 118.3(2) . . ?
C29 Hf1 C20 148.1(2) . . ?
C29 Hf1 C21 134.6(2) . . ?
C29 Hf1 C26 55.2(2) . . ?
C29 Hf1 C27 53.6(2) . . ?
C29 Hf1 C28 32.6(2) . . ?
C29 Hf1 C30 32.7(2) . . ?
C30 Hf1 C18 83.7(2) . . ?
C30 Hf1 C19 116.3(2) . . ?
C30 Hf1 C20 131.5(2) . . ?
C30 Hf1 C26 32.9(2) . . ?
C30 Hf1 C27 53.0(2) . . ?
C30 Hf1 C28 53.6(2) . . ?
C15 Si1 C16 108.7(3) . . ?
C15 Si1 C17 108.9(3) . . ?
C15 Si1 C18 106.3(3) . . ?
C16 Si1 C17 110.9(3) . . ?
C18 Si1 C16 108.8(3) . . ?
C18 Si1 C17 113.1(3) . . ?
C23 Si2 C26 108.4(3) . . ?
C24 Si2 C23 109.4(4) . . ?
C24 Si2 C25 106.6(3) . . ?
C24 Si2 C26 115.3(3) . . ?
C25 Si2 C23 110.0(4) . . ?
C25 Si2 C26 107.1(3) . . ?
Hf1 C1 H1A 107.0 . . ?
Hf1 C1 H1B 107.0 . . ?
H1A C1 H1B 106.7 . . ?
C2 C1 Hf1 121.4(4) . . ?
C2 C1 H1A 107.0 . . ?
C2 C1 H1B 107.0 . . ?
C3 C2 C1 120.0(6) . . ?
C7 C2 C1 122.0(6) . . ?
C7 C2 C3 117.8(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(7) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(7) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.5(7) . . ?
C6 C7 H7 119.7 . . ?
Hf1 C8 H8A 106.1 . . ?
Hf1 C8 H8B 106.1 . . ?
H8A C8 H8B 106.3 . . ?
C9 C8 Hf1 124.9(4) . . ?
C9 C8 H8A 106.1 . . ?
C9 C8 H8B 106.1 . . ?
C10 C9 C8 123.2(7) . . ?
C10 C9 C14 116.8(7) . . ?
C14 C9 C8 120.0(6) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(7) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(7) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(8) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.8(7) . . ?
C13 C14 H14 119.1 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 Hf1 130.6(3) . . ?
C19 C18 Hf1 74.3(3) . . ?
C19 C18 Si1 123.3(5) . . ?
C19 C18 C22 103.6(6) . . ?
C22 C18 Hf1 70.8(3) . . ?
C22 C18 Si1 131.2(5) . . ?
Hf1 C19 H19 121.0 . . ?
C18 C19 Hf1 72.8(3) . . ?
C18 C19 H19 124.7 . . ?
C20 C19 Hf1 73.0(3) . . ?
C20 C19 C18 110.5(6) . . ?
C20 C19 H19 124.7 . . ?
Hf1 C20 H20 118.8 . . ?
C19 C20 Hf1 75.1(4) . . ?
C19 C20 H20 126.3 . . ?
C19 C20 C21 107.4(6) . . ?
C21 C20 Hf1 71.7(3) . . ?
C21 C20 H20 126.3 . . ?
Hf1 C21 H21 117.1 . . ?
C20 C21 Hf1 75.8(4) . . ?
C20 C21 H21 125.6 . . ?
C22 C21 Hf1 73.4(4) . . ?
C22 C21 C20 108.9(6) . . ?
C22 C21 H21 125.6 . . ?
Hf1 C22 H22 117.1 . . ?
C18 C22 Hf1 75.7(4) . . ?
C18 C22 H22 125.2 . . ?
C21 C22 Hf1 73.8(4) . . ?
C21 C22 C18 109.6(5) . . ?
C21 C22 H22 125.2 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si2 C26 Hf1 128.5(3) . . ?
C27 C26 Hf1 73.8(3) . . ?
C27 C26 Si2 127.8(5) . . ?
C27 C26 C30 104.0(6) . . ?
C30 C26 Hf1 72.4(3) . . ?
C30 C26 Si2 126.7(5) . . ?
Hf1 C27 H27 120.5 . . ?
C26 C27 Hf1 73.6(3) . . ?
C26 C27 H27 124.9 . . ?
C28 C27 Hf1 72.6(3) . . ?
C28 C27 C26 110.2(6) . . ?
C28 C27 H27 124.9 . . ?
Hf1 C28 H28 118.2 . . ?
C27 C28 Hf1 75.2(4) . . ?
C27 C28 H28 126.0 . . ?
C29 C28 Hf1 72.6(4) . . ?
C29 C28 C27 107.9(7) . . ?
C29 C28 H28 126.0 . . ?
Hf1 C29 H29 116.3 . . ?
C28 C29 Hf1 74.9(4) . . ?
C28 C29 H29 126.2 . . ?
C28 C29 C30 107.6(7) . . ?
C30 C29 Hf1 74.8(4) . . ?
C30 C29 H29 126.2 . . ?
Hf1 C30 H30 119.5 . . ?
C26 C30 Hf1 74.7(4) . . ?
C26 C30 H30 124.9 . . ?
C29 C30 Hf1 72.5(4) . . ?
C29 C30 C26 110.2(6) . . ?
C29 C30 H30 124.9 . . ?
C31 Hf2 C38 96.1(2) . . ?
C31 Hf2 C48 135.9(2) . . ?
C31 Hf2 C49 113.5(2) . . ?
C31 Hf2 C50 84.3(2) . . ?
C31 Hf2 C51 82.7(2) . . ?
C31 Hf2 C52 112.3(2) . . ?
C31 Hf2 C56 95.2(2) . . ?
C31 Hf2 C57 126.7(3) . . ?
C31 Hf2 C58 123.9(2) . . ?
C31 Hf2 C59 91.4(2) . . ?
C31 Hf2 C60 75.7(2) . . ?
C38 Hf2 C48 96.9(2) . . ?
C38 Hf2 C49 75.2(2) . . ?
C38 Hf2 C50 89.5(2) . . ?
C38 Hf2 C51 121.9(2) . . ?
C38 Hf2 C52 127.9(2) . . ?
C38 Hf2 C56 136.4(2) . . ?
C38 Hf2 C57 115.0(2) . . ?
C38 Hf2 C58 84.5(2) . . ?
C38 Hf2 C59 83.5(2) . . ?
C38 Hf2 C60 112.8(2) . . ?
C48 Hf2 C49 33.0(2) . . ?
C48 Hf2 C50 54.0(2) . . ?
C48 Hf2 C59 131.8(2) . . ?
C48 Hf2 C60 134.8(2) . . ?
C49 Hf2 C50 31.66(19) . . ?
C49 Hf2 C59 148.4(2) . . ?
C49 Hf2 C60 167.7(2) . . ?
C50 Hf2 C60 151.2(2) . . ?
C51 Hf2 C48 54.9(2) . . ?
C51 Hf2 C49 53.7(2) . . ?
C51 Hf2 C50 32.5(2) . . ?
C51 Hf2 C59 154.3(2) . . ?
C51 Hf2 C60 122.7(2) . . ?
C52 Hf2 C48 33.3(2) . . ?
C52 Hf2 C49 53.9(2) . . ?
C52 Hf2 C50 53.5(2) . . ?
C52 Hf2 C51 32.57(18) . . ?
C52 Hf2 C56 85.0(2) . . ?
C52 Hf2 C57 82.2(2) . . ?
C52 Hf2 C58 110.5(2) . . ?
C52 Hf2 C59 135.2(2) . . ?
C52 Hf2 C60 115.9(2) . . ?
C56 Hf2 C48 103.5(2) . . ?
C56 Hf2 C49 135.8(2) . . ?
C56 Hf2 C50 133.5(2) . . ?
C56 Hf2 C51 101.1(2) . . ?
C56 Hf2 C59 54.3(2) . . ?
C56 Hf2 C60 32.2(2) . . ?
C57 Hf2 C48 84.1(2) . . ?
C57 Hf2 C49 115.6(2) . . ?
C57 Hf2 C50 134.5(2) . . ?
C57 Hf2 C51 111.1(2) . . ?
C57 Hf2 C56 32.8(2) . . ?
C57 Hf2 C58 32.6(2) . . ?
C57 Hf2 C59 53.7(2) . . ?
C57 Hf2 C60 53.0(2) . . ?
C58 Hf2 C48 99.2(2) . . ?
C58 Hf2 C49 120.6(2) . . ?
C58 Hf2 C50 151.6(2) . . ?
C58 Hf2 C51 142.3(2) . . ?
C58 Hf2 C56 54.7(2) . . ?
C58 Hf2 C59 32.7(2) . . ?
C58 Hf2 C60 53.6(2) . . ?
C59 Hf2 C50 171.3(2) . . ?
C59 Hf2 C60 32.3(2) . . ?
C45 Si3 C46 107.0(4) . . ?
C45 Si3 C47 112.0(4) . . ?
C45 Si3 C48 110.3(3) . . ?
C46 Si3 C47 109.1(4) . . ?
C46 Si3 C48 107.7(3) . . ?
C48 Si3 C47 110.6(4) . . ?
C53 Si4 C56 110.4(3) . . ?
C54 Si4 C53 112.4(3) . . ?
C54 Si4 C55 107.2(4) . . ?
C54 Si4 C56 111.1(3) . . ?
C55 Si4 C53 107.5(4) . . ?
C55 Si4 C56 108.0(3) . . ?
Hf2 C31 H31A 106.1 . . ?
Hf2 C31 H31B 106.1 . . ?
H31A C31 H31B 106.3 . . ?
C32 C31 Hf2 124.7(5) . . ?
C32 C31 H31A 106.1 . . ?
C32 C31 H31B 106.1 . . ?
C33 C32 C31 120.9(6) . . ?
C37 C32 C31 122.2(7) . . ?
C37 C32 C33 117.0(6) . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(7) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(8) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.4(7) . . ?
C36 C35 H35 120.8 . . ?
C35 C36 H36 119.5 . . ?
C35 C36 C37 121.0(7) . . ?
C37 C36 H36 119.5 . . ?
C32 C37 C36 121.4(8) . . ?
C32 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
Hf2 C38 H38A 106.8 . . ?
Hf2 C38 H38B 106.8 . . ?
H38A C38 H38B 106.7 . . ?
C39 C38 Hf2 121.9(5) . . ?
C39 C38 H38A 106.8 . . ?
C39 C38 H38B 106.8 . . ?
C40 C39 C38 122.0(6) . . ?
C40 C39 C44 116.6(7) . . ?
C44 C39 C38 121.3(7) . . ?
C39 C40 H40 118.7 . . ?
C39 C40 C41 122.6(7) . . ?
C41 C40 H40 118.7 . . ?
C40 C41 H41 120.4 . . ?
C40 C41 C42 119.2(8) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.0(8) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(8) . . ?
C44 C43 H43 119.5 . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.6(8) . . ?
C43 C44 H44 119.2 . . ?
Si3 C45 H45A 109.5 . . ?
Si3 C45 H45B 109.5 . . ?
Si3 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si3 C46 H46A 109.5 . . ?
Si3 C46 H46B 109.5 . . ?
Si3 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si3 C47 H47A 109.5 . . ?
Si3 C47 H47B 109.5 . . ?
Si3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si3 C48 Hf2 127.8(3) . . ?
C49 C48 Hf2 74.0(4) . . ?
C49 C48 Si3 124.7(5) . . ?
C49 C48 C52 105.0(5) . . ?
C52 C48 Hf2 72.1(4) . . ?
C52 C48 Si3 129.2(5) . . ?
Hf2 C49 H49 118.9 . . ?
C48 C49 Hf2 73.0(4) . . ?
C48 C49 H49 125.4 . . ?
C50 C49 Hf2 74.4(4) . . ?
C50 C49 C48 109.2(6) . . ?
C50 C49 H49 125.4 . . ?
Hf2 C50 H50 119.6 . . ?
C49 C50 Hf2 73.9(4) . . ?
C49 C50 H50 125.4 . . ?
C49 C50 C51 109.2(6) . . ?
C51 C50 Hf2 72.9(4) . . ?
C51 C50 H50 125.4 . . ?
Hf2 C51 H51 118.2 . . ?
C50 C51 Hf2 74.7(4) . . ?
C50 C51 H51 126.6 . . ?
C52 C51 Hf2 72.6(4) . . ?
C52 C51 C50 106.8(6) . . ?
C52 C51 H51 126.6 . . ?
Hf2 C52 H52 117.3 . . ?
C48 C52 Hf2 74.6(4) . . ?
C48 C52 H52 125.1 . . ?
C51 C52 Hf2 74.8(4) . . ?
C51 C52 C48 109.7(6) . . ?
C51 C52 H52 125.1 . . ?
Si4 C53 H53A 109.5 . . ?
Si4 C53 H53B 109.5 . . ?
Si4 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 Hf2 128.8(3) . . ?
C57 C56 Hf2 72.9(4) . . ?
C57 C56 Si4 128.2(5) . . ?
C60 C56 Hf2 75.0(4) . . ?
C60 C56 Si4 124.2(5) . . ?
C60 C56 C57 105.9(6) . . ?
Hf2 C57 H57 118.2 . . ?
C56 C57 Hf2 74.3(4) . . ?
C56 C57 H57 125.1 . . ?
C58 C57 Hf2 74.2(4) . . ?
C58 C57 C56 109.8(6) . . ?
C58 C57 H57 125.1 . . ?
Hf2 C58 H58 117.8 . . ?
C57 C58 Hf2 73.2(4) . . ?
C57 C58 H58 126.4 . . ?
C57 C58 C59 107.2(6) . . ?
C59 C58 Hf2 74.7(4) . . ?
C59 C58 H58 126.4 . . ?
Hf2 C59 H59 118.7 . . ?
C58 C59 Hf2 72.6(4) . . ?
C58 C59 H59 126.4 . . ?
C60 C59 Hf2 74.2(4) . . ?
C60 C59 C58 107.1(6) . . ?
C60 C59 H59 126.4 . . ?
Hf2 C60 H60 120.3 . . ?
C56 C60 Hf2 72.8(4) . . ?
C56 C60 C59 109.9(6) . . ?
C56 C60 H60 125.1 . . ?
C59 C60 Hf2 73.5(4) . . ?
C59 C60 H60 125.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hf1 C1 C2 C3 -80.0(7) . . . . ?
Hf1 C1 C2 C7 95.1(7) . . . . ?
Hf1 C8 C9 C10 -77.7(7) . . . . ?
Hf1 C8 C9 C14 103.1(7) . . . . ?
Hf1 C18 C19 C20 -63.8(4) . . . . ?
Hf1 C18 C22 C21 66.7(4) . . . . ?
Hf1 C19 C20 C21 -65.0(4) . . . . ?
Hf1 C20 C21 C22 -66.6(4) . . . . ?
Hf1 C21 C22 C18 -67.9(5) . . . . ?
Hf1 C26 C27 C28 -63.9(4) . . . . ?
Hf1 C26 C30 C29 64.4(4) . . . . ?
Hf1 C27 C28 C29 -65.7(4) . . . . ?
Hf1 C28 C29 C30 -68.3(4) . . . . ?
Hf1 C29 C30 C26 -65.8(5) . . . . ?
Si1 C18 C19 Hf1 -128.6(5) . . . . ?
Si1 C18 C19 C20 167.6(5) . . . . ?
Si1 C18 C22 Hf1 127.7(5) . . . . ?
Si1 C18 C22 C21 -165.6(5) . . . . ?
Si2 C26 C27 Hf1 -126.5(5) . . . . ?
Si2 C26 C27 C28 169.6(5) . . . . ?
Si2 C26 C30 Hf1 125.3(5) . . . . ?
Si2 C26 C30 C29 -170.3(4) . . . . ?
C1 C2 C3 C4 173.9(6) . . . . ?
C1 C2 C7 C6 -172.7(6) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C3 C2 C7 C6 2.4(9) . . . . ?
C3 C4 C5 C6 1.2(11) . . . . ?
C4 C5 C6 C7 -0.1(10) . . . . ?
C5 C6 C7 C2 -1.7(10) . . . . ?
C7 C2 C3 C4 -1.4(9) . . . . ?
C8 C9 C10 C11 -179.2(6) . . . . ?
C8 C9 C14 C13 -179.8(6) . . . . ?
C9 C10 C11 C12 -0.4(9) . . . . ?
C10 C9 C14 C13 0.9(9) . . . . ?
C10 C11 C12 C13 -0.3(10) . . . . ?
C11 C12 C13 C14 1.3(10) . . . . ?
C12 C13 C14 C9 -1.6(10) . . . . ?
C14 C9 C10 C11 0.1(9) . . . . ?
C15 Si1 C18 Hf1 -173.1(4) . . . . ?
C15 Si1 C18 C19 -75.3(6) . . . . ?
C15 Si1 C18 C22 86.8(6) . . . . ?
C16 Si1 C18 Hf1 -56.2(4) . . . . ?
C16 Si1 C18 C19 41.6(6) . . . . ?
C16 Si1 C18 C22 -156.4(6) . . . . ?
C17 Si1 C18 Hf1 67.4(5) . . . . ?
C17 Si1 C18 C19 165.3(5) . . . . ?
C17 Si1 C18 C22 -32.7(7) . . . . ?
C18 C19 C20 Hf1 63.7(4) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
C19 C18 C22 Hf1 -67.7(4) . . . . ?
C19 C18 C22 C21 -1.0(7) . . . . ?
C19 C20 C21 Hf1 67.2(4) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
C20 C21 C22 Hf1 68.2(4) . . . . ?
C20 C21 C22 C18 0.2(7) . . . . ?
C22 C18 C19 Hf1 65.2(4) . . . . ?
C22 C18 C19 C20 1.4(7) . . . . ?
C23 Si2 C26 Hf1 93.9(4) . . . . ?
C23 Si2 C26 C27 -166.6(6) . . . . ?
C23 Si2 C26 C30 -2.5(7) . . . . ?
C24 Si2 C26 Hf1 -29.1(5) . . . . ?
C24 Si2 C26 C27 70.4(6) . . . . ?
C24 Si2 C26 C30 -125.5(6) . . . . ?
C25 Si2 C26 Hf1 -147.5(4) . . . . ?
C25 Si2 C26 C27 -48.0(7) . . . . ?
C25 Si2 C26 C30 116.1(6) . . . . ?
C26 C27 C28 Hf1 64.5(4) . . . . ?
C26 C27 C28 C29 -1.2(7) . . . . ?
C27 C26 C30 Hf1 -67.6(4) . . . . ?
C27 C26 C30 C29 -3.2(7) . . . . ?
C27 C28 C29 Hf1 67.5(5) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C28 C29 C30 Hf1 68.3(4) . . . . ?
C28 C29 C30 C26 2.6(7) . . . . ?
C30 C26 C27 Hf1 66.6(4) . . . . ?
C30 C26 C27 C28 2.7(7) . . . . ?
Hf2 C31 C32 C33 -73.7(8) . . . . ?
Hf2 C31 C32 C37 106.4(7) . . . . ?
Hf2 C38 C39 C40 -77.6(8) . . . . ?
Hf2 C38 C39 C44 100.4(7) . . . . ?
Hf2 C48 C49 C50 -66.2(5) . . . . ?
Hf2 C48 C52 C51 67.2(5) . . . . ?
Hf2 C49 C50 C51 -64.8(5) . . . . ?
Hf2 C50 C51 C52 -66.0(4) . . . . ?
Hf2 C51 C52 C48 -67.0(5) . . . . ?
Hf2 C56 C57 C58 66.3(5) . . . . ?
Hf2 C56 C60 C59 -64.7(5) . . . . ?
Hf2 C57 C58 C59 67.5(5) . . . . ?
Hf2 C58 C59 C60 66.7(5) . . . . ?
Hf2 C59 C60 C56 64.2(5) . . . . ?
Si3 C48 C49 Hf2 -125.3(5) . . . . ?
Si3 C48 C49 C50 168.5(5) . . . . ?
Si3 C48 C52 Hf2 124.7(6) . . . . ?
Si3 C48 C52 C51 -168.1(5) . . . . ?
Si4 C56 C57 Hf2 126.3(6) . . . . ?
Si4 C56 C57 C58 -167.4(5) . . . . ?
Si4 C56 C60 Hf2 -127.0(5) . . . . ?
Si4 C56 C60 C59 168.3(5) . . . . ?
C31 C32 C33 C34 179.6(6) . . . . ?
C31 C32 C37 C36 -179.4(6) . . . . ?
C32 C33 C34 C35 0.7(11) . . . . ?
C33 C32 C37 C36 0.7(10) . . . . ?
C33 C34 C35 C36 -1.2(12) . . . . ?
C34 C35 C36 C37 1.5(12) . . . . ?
C35 C36 C37 C32 -1.3(11) . . . . ?
C37 C32 C33 C34 -0.5(10) . . . . ?
C38 C39 C40 C41 175.1(7) . . . . ?
C38 C39 C44 C43 -175.0(7) . . . . ?
C39 C40 C41 C42 1.3(12) . . . . ?
C40 C39 C44 C43 3.1(11) . . . . ?
C40 C41 C42 C43 0.5(13) . . . . ?
C41 C42 C43 C44 -0.3(15) . . . . ?
C42 C43 C44 C39 -1.5(14) . . . . ?
C44 C39 C40 C41 -3.0(11) . . . . ?
C45 Si3 C48 Hf2 -43.1(6) . . . . ?
C45 Si3 C48 C49 53.4(7) . . . . ?
C45 Si3 C48 C52 -140.7(7) . . . . ?
C46 Si3 C48 Hf2 -159.5(4) . . . . ?
C46 Si3 C48 C49 -63.0(7) . . . . ?
C46 Si3 C48 C52 102.9(7) . . . . ?
C47 Si3 C48 Hf2 81.3(5) . . . . ?
C47 Si3 C48 C49 177.8(5) . . . . ?
C47 Si3 C48 C52 -16.2(8) . . . . ?
C48 C49 C50 Hf2 65.3(5) . . . . ?
C48 C49 C50 C51 0.5(8) . . . . ?
C49 C48 C52 Hf2 -67.3(4) . . . . ?
C49 C48 C52 C51 -0.1(8) . . . . ?
C49 C50 C51 Hf2 65.5(5) . . . . ?
C49 C50 C51 C52 -0.5(8) . . . . ?
C50 C51 C52 Hf2 67.4(4) . . . . ?
C50 C51 C52 C48 0.4(8) . . . . ?
C52 C48 C49 Hf2 66.0(5) . . . . ?
C52 C48 C49 C50 -0.2(7) . . . . ?
C53 Si4 C56 Hf2 89.5(4) . . . . ?
C53 Si4 C56 C57 -9.2(8) . . . . ?
C53 Si4 C56 C60 -172.1(6) . . . . ?
C54 Si4 C56 Hf2 -35.9(5) . . . . ?
C54 Si4 C56 C57 -134.6(6) . . . . ?
C54 Si4 C56 C60 62.5(7) . . . . ?
C55 Si4 C56 Hf2 -153.3(4) . . . . ?
C55 Si4 C56 C57 108.0(7) . . . . ?
C55 Si4 C56 C60 -54.9(7) . . . . ?
C56 C57 C58 Hf2 -66.4(5) . . . . ?
C56 C57 C58 C59 1.1(8) . . . . ?
C57 C56 C60 Hf2 66.8(5) . . . . ?
C57 C56 C60 C59 2.2(8) . . . . ?
C57 C58 C59 Hf2 -66.5(5) . . . . ?
C57 C58 C59 C60 0.2(8) . . . . ?
C58 C59 C60 Hf2 -65.7(5) . . . . ?
C58 C59 C60 C56 -1.5(8) . . . . ?
C60 C56 C57 Hf2 -68.3(5) . . . . ?
C60 C56 C57 C58 -2.0(8) . . . . ?

_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 3.16s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_type   custom
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.594
_oxdiff_exptl_absorpt_empirical_full_min 0.538
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2252358'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_manchester_internal_diff_code   ldpm178
_manchester_internal_coll_client IV
_manchester_internal_coll_user   IV
_manchester_internal_coll_date   27/11/2020
_manchester_internal_process_date 27/11/2020
_manchester_internal_process_user BR
_manchester_internal_solution_date 11/12/2020
_manchester_internal_solution_user BR
_manchester_internal_refinement_date 11/12/2020
_manchester_internal_refinement_user BR
_manchester_internal_validation_date 15/12/2020
_manchester_internal_validation_user AW
_manchester_internal_archive_date 15/12/2020
_manchester_internal_archive_user AW
_refine_special_details          -
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 240 36 ' pentane'
2 0.500 1.000 0.500 240 36 ' pentane'

_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_audit_creation_date             2020-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        "[Hf(Cp'')(Cp')(Cl){Si(SiMe3)3}]"
_chemical_formula_moiety         'C28 H61 Cl Hf Si7, 0.5(C5H12)'
_chemical_formula_sum            'C30.50 H67 Cl Hf Si7'
_chemical_formula_weight         844.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Hf1 Cl1 Si7 C28 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.53762(7)
_cell_length_b                   16.04434(7)
_cell_length_c                   19.91805(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.0313(4)
_cell_angle_gamma                90
_cell_volume                     4260.11(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0130
_cell_measurement_theta_min      2.2190
_shelx_estimated_absorpt_T_max   0.388
_shelx_estimated_absorpt_T_min   0.190
_exptl_absorpt_coefficient_mu    7.119
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.111
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 6 -3 0.0937
6 -6 3 0.0707
-2 3 12 0.2099
2 -3 -12 0.1159
-5 -8 1 0.0328
5 8 -1 0.1378

_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method 
'Crystallised from concentrated pentane at -25 oC'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.164
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6.0000 6.0000 -3.0000 0.9061 -0.3152 0.0614
6.0000 -6.0000 3.0000 -0.9061 0.3152 -0.0614
-2.0000 3.0000 12.0000 0.0527 -0.0378 -0.9720
2.0000 -3.0000 -12.0000 -0.0527 0.0378 0.9720
-5.0000 -8.0000 1.0001 -0.3641 -0.8752 0.1300
5.0000 8.0000 -1.0001 0.3641 0.8752 -0.1300

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54010
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.277
_diffrn_reflns_theta_min         4.591
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00 -10.00   1.00    1.00    --   44.70  60.00  60.00   26
  2  ω     33.00 106.00   1.00    1.00    --   44.70  20.00  60.00   73
  3  ω    -14.00  25.00   1.00    1.00    --   44.70  20.00  60.00   39
  4  ω      7.00 134.00   1.00    1.00    --   44.70  40.00 150.00  127
  5  ω     90.00 130.00   1.00    1.00    --   44.70  60.00  60.00   40
  6  ω    -44.00   2.00   1.00    1.00    --   44.70  40.00 150.00   46
  7  ω     19.00 141.00   1.00    1.00    --  108.20  30.00-150.00  122
  8  ω    119.00 189.00   1.00    1.00    --  108.20  50.00  90.00   70
  9  ω    116.00 156.00   1.00    1.00    --  108.20  30.00 120.00   40
 10  ω     77.00 109.00   1.00    1.00    --  108.20  50.00  90.00   32
 11  ω     47.00  74.00   1.00    1.00    --  108.20  50.00  90.00   27
 12  ω     29.00  55.00   1.00    1.00    --  108.20  30.00 120.00   26
 13  ω    128.00 194.00   1.00    1.00    --  108.20  50.00 150.00   66
 14  ω     24.00 161.00   1.00    1.00    --  108.20  40.00-180.00  137
 15  ω     23.00 168.00   1.00    1.00    --  108.20  50.00 120.00  145
 16  ω     13.00  47.00   1.00    1.00    --   44.70  60.00  90.00   34
 17  ω    -43.00  24.00   1.00    1.00    --   44.70   0.00 -90.00   67
 18  ω    104.00 134.00   1.00    1.00    --   44.70  30.00-120.00   30
 19  ω    -31.00  11.00   1.00    1.00    --   44.70  60.00  90.00   42
 20  ω     89.00 131.00   1.00    1.00    --   44.70   0.00 -90.00   42
 21  ω     40.00  84.00   1.00    1.00    --   44.70  30.00-120.00   44
 22  ω     88.00 131.00   1.00    1.00    --   44.70  60.00  90.00   43
 23  ω     19.00  54.00   1.00    1.00    --  108.20  50.00  30.00   35
 24  ω     19.00  44.00   1.00    1.00    --  108.20  50.00  60.00   25
 25  ω    124.00 160.00   1.00    1.00    --  108.20  50.00 -90.00   36
 26  ω     20.00 118.00   1.00    1.00    --  108.20  30.00  60.00   98
 27  ω    108.00 134.00   1.00    1.00    --  108.20  50.00  60.00   26
 28  ω    147.00 174.00   1.00    1.00    --  108.20  50.00  60.00   27
 29  ω     78.00 104.00   1.00    1.00    --  108.20  20.00  90.00   26
 30  ω    137.00 173.00   1.00    1.00    --  108.20  50.00-150.00   36
 31  ω     19.00  47.00   1.00    1.00    --  108.20  40.00  60.00   28
 32  ω     94.00 120.00   1.00    1.00    --  108.20  50.00 -90.00   26
 33  ω    144.00 170.00   1.00    1.00    --  108.20  50.00-180.00   26
 34  ω    140.00 167.00   1.00    1.00    --  108.20  50.00-120.00   27
 35  ω     19.00  46.00   1.00    1.00    --  108.20  50.00-180.00   27
 36  ω    113.00 138.00   1.00    1.00    --  108.20  20.00  90.00   25
 37  ω    148.00 174.00   1.00    1.00    --  108.20  50.00 -60.00   26
 38  ω    101.00 175.00   1.00    1.00    --  108.20  50.00  30.00   74
 39  ω    125.00 150.00   1.00    1.00    --  108.20  30.00  60.00   25
 40  ω     19.00  53.00   1.00    1.00    --  108.20  40.00  90.00   34
 41  ω     56.00 197.00   1.00    1.00    --  108.20  50.00   0.00  141
 42  ω     27.00  53.00   1.00    1.00    --  108.20  50.00 -90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0590922000
_diffrn_orient_matrix_UB_12      0.0792836000
_diffrn_orient_matrix_UB_13      -0.0252756000
_diffrn_orient_matrix_UB_21      0.0992993000
_diffrn_orient_matrix_UB_22      0.0475214000
_diffrn_orient_matrix_UB_23      0.0015163000
_diffrn_orient_matrix_UB_31      0.0008562000
_diffrn_orient_matrix_UB_32      -0.0260753000
_diffrn_orient_matrix_UB_33      -0.0743394000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          -
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8669
_reflns_number_total             8678
_reflns_odcompleteness_completeness 98.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.964
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0455P)²+6.6588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0876
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.31918(2) 0.52009(2) 0.69074(2) 0.01714(6) Uani 1 1 d . . . . .
Cl1 Cl 0.28462(5) 0.66253(4) 0.71476(3) 0.02423(14) Uani 1 1 d . . . . .
Si1 Si 0.50991(6) 0.53058(4) 0.77228(4) 0.01830(15) Uani 1 1 d . . . . .
Si2 Si 0.50980(6) 0.60647(5) 0.87430(4) 0.02207(16) Uani 1 1 d . . . . .
Si3 Si 0.63451(6) 0.60427(5) 0.72670(4) 0.02379(16) Uani 1 1 d . . . . .
Si4 Si 0.58688(6) 0.40150(5) 0.80602(4) 0.02369(16) Uani 1 1 d . . . . .
Si5 Si 0.02324(6) 0.50718(5) 0.68998(4) 0.02276(16) Uani 1 1 d . . . . .
Si6 Si 0.25827(6) 0.67844(5) 0.53304(4) 0.02377(16) Uani 1 1 d . . . . .
Si7 Si 0.31500(6) 0.32121(5) 0.55988(4) 0.02292(16) Uani 1 1 d . . . . .
C1 C 0.4020(2) 0.5841(2) 0.91986(16) 0.0310(7) Uani 1 1 d . . . . .
H1A H 0.338570 0.595272 0.889174 0.047 Uiso 1 1 calc GR . . . .
H1B H 0.407139 0.619887 0.960191 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.404202 0.525506 0.933927 0.047 Uiso 1 1 calc GR . . . .
C2 C 0.5034(3) 0.72152(19) 0.85610(16) 0.0301(6) Uani 1 1 d . . . . .
H2A H 0.564155 0.738991 0.839384 0.045 Uiso 1 1 calc GR . . . .
H2B H 0.498432 0.752003 0.898017 0.045 Uiso 1 1 calc GR . . . .
H2C H 0.444419 0.733536 0.821427 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.6254(2) 0.5860(2) 0.94020(16) 0.0303(6) Uani 1 1 d . . . . .
H3A H 0.630453 0.526191 0.950334 0.045 Uiso 1 1 calc GR . . . .
H3B H 0.620713 0.616902 0.981951 0.045 Uiso 1 1 calc GR . . . .
H3C H 0.685049 0.604165 0.922514 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.5903(3) 0.71026(19) 0.69230(17) 0.0328(7) Uani 1 1 d . . . . .
H4A H 0.517413 0.714234 0.689133 0.049 Uiso 1 1 calc GR . . . .
H4B H 0.607683 0.717787 0.646931 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.622950 0.753678 0.723003 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.6816(2) 0.5452(2) 0.65653(17) 0.0296(6) Uani 1 1 d . . . . .
H5A H 0.703976 0.489604 0.672994 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.737972 0.575472 0.643054 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.627453 0.539927 0.617144 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.7501(2) 0.6248(2) 0.79264(18) 0.0354(7) Uani 1 1 d . . . . .
H6A H 0.733985 0.664804 0.826288 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.803165 0.647675 0.770280 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.773204 0.572483 0.815567 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.7228(2) 0.4074(2) 0.84738(19) 0.0356(7) Uani 1 1 d . . . . .
H7A H 0.762073 0.431417 0.815180 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.747676 0.351306 0.860363 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.729495 0.442639 0.888124 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.5837(3) 0.3310(2) 0.73018(18) 0.0345(7) Uani 1 1 d . . . . .
H8A H 0.514804 0.327122 0.705147 0.052 Uiso 1 1 calc GR . . . .
H8B H 0.607430 0.275396 0.745716 0.052 Uiso 1 1 calc GR . . . .
H8C H 0.627212 0.353783 0.700171 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.5228(3) 0.3455(2) 0.86940(17) 0.0309(7) Uani 1 1 d . . . . .
H9A H 0.520668 0.381808 0.908696 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.559983 0.294578 0.884612 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.454210 0.330973 0.847911 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.0065(2) 0.6190(2) 0.71049(18) 0.0317(7) Uani 1 1 d . . . . .
H10A H 0.019355 0.626594 0.760072 0.048 Uiso 1 1 calc GR . . . .
H10B H -0.062311 0.636256 0.692030 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.053702 0.653064 0.690162 0.048 Uiso 1 1 calc GR . . . .
C11 C -0.0552(2) 0.4406(2) 0.73671(19) 0.0354(7) Uani 1 1 d . . . . .
H11A H -0.044093 0.381740 0.726990 0.053 Uiso 1 1 calc GR . . . .
H11B H -0.126133 0.454334 0.721873 0.053 Uiso 1 1 calc GR . . . .
H11C H -0.036451 0.450574 0.785816 0.053 Uiso 1 1 calc GR . . . .
C12 C -0.0137(3) 0.4872(2) 0.59695(18) 0.0328(7) Uani 1 1 d . . . . .
H12A H 0.025017 0.523571 0.571695 0.049 Uiso 1 1 calc GR . . . .
H12B H -0.085404 0.498562 0.582873 0.049 Uiso 1 1 calc GR . . . .
H12C H -0.000042 0.428785 0.587290 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.1558(2) 0.47370(17) 0.72087(15) 0.0215(6) Uani 1 1 d . . . . .
C14 C 0.2177(2) 0.4994(2) 0.78317(15) 0.0217(5) Uani 1 1 d . . . . .
H14 H 0.204778 0.545624 0.810113 0.026 Uiso 1 1 calc R . . . .
C15 C 0.3000(2) 0.44591(18) 0.79824(15) 0.0227(6) Uani 1 1 d . . . . .
H15 H 0.352446 0.449689 0.836593 0.027 Uiso 1 1 calc R . . . .
C16 C 0.2912(2) 0.38516(18) 0.74614(15) 0.0228(5) Uani 1 1 d . . . . .
H16 H 0.337044 0.341077 0.743070 0.027 Uiso 1 1 calc R . . . .
C17 C 0.2029(2) 0.40144(17) 0.69979(14) 0.0208(5) Uani 1 1 d . . . . .
H17 H 0.178299 0.369177 0.660419 0.025 Uiso 1 1 calc R . . . .
C18 C 0.2633(2) 0.49880(19) 0.56683(14) 0.0215(5) Uani 1 1 d . . . . .
H18 H 0.193378 0.490591 0.552146 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3117(2) 0.57738(18) 0.57160(14) 0.0216(5) Uani 1 1 d . . . . .
C20 C 0.1250(2) 0.6905(2) 0.54441(17) 0.0302(6) Uani 1 1 d . . . . .
H20A H 0.084941 0.644618 0.521393 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.098702 0.743684 0.524673 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.121504 0.689594 0.593132 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.2631(3) 0.6690(2) 0.44026(17) 0.0336(7) Uani 1 1 d . . . . .
H21A H 0.331981 0.656736 0.434347 0.050 Uiso 1 1 calc GR . . . .
H21B H 0.241143 0.721468 0.417233 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.218685 0.623759 0.420481 0.050 Uiso 1 1 calc GR . . . .
C22 C 0.3358(3) 0.7694(2) 0.56777(18) 0.0330(7) Uani 1 1 d . . . . .
H22A H 0.334114 0.775089 0.616544 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.308959 0.820079 0.543862 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.405164 0.760877 0.561213 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.4137(2) 0.56106(18) 0.59760(14) 0.0219(5) Uani 1 1 d . . . . .
H23 H 0.464814 0.602092 0.607252 0.026 Uiso 1 1 calc R . . . .
C24 C 0.4281(2) 0.47412(17) 0.60705(15) 0.0215(6) Uani 1 1 d . . . . .
H24 H 0.490173 0.447456 0.623858 0.026 Uiso 1 1 calc R . . . .
C25 C 0.3342(2) 0.43338(18) 0.58719(14) 0.0213(5) Uani 1 1 d . . . . .
C26 C 0.3230(3) 0.23890(19) 0.62682(17) 0.0313(7) Uani 1 1 d . . . . .
H26A H 0.387554 0.243164 0.657714 0.047 Uiso 1 1 calc GR . . . .
H26B H 0.317181 0.183841 0.605182 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.268347 0.246463 0.652718 0.047 Uiso 1 1 calc GR . . . .
C27 C 0.1893(3) 0.3145(2) 0.50450(19) 0.0399(8) Uani 1 1 d . . . . .
H27A H 0.137727 0.332758 0.530253 0.060 Uiso 1 1 calc GR . . . .
H27B H 0.176135 0.256798 0.489514 0.060 Uiso 1 1 calc GR . . . .
H27C H 0.187843 0.350541 0.464595 0.060 Uiso 1 1 calc GR . . . .
C28 C 0.4157(3) 0.2994(2) 0.5094(2) 0.0431(9) Uani 1 1 d . . . . .
H28A H 0.415062 0.342595 0.474483 0.065 Uiso 1 1 calc GR . . . .
H28B H 0.404060 0.244841 0.487354 0.065 Uiso 1 1 calc GR . . . .
H28C H 0.481005 0.299415 0.539717 0.065 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 Cl1 2.3977(7) . ?
Hf1 Si1 2.8057(8) . ?
Hf1 C13 2.503(3) . ?
Hf1 C14 2.503(3) . ?
Hf1 C15 2.502(3) . ?
Hf1 C16 2.489(3) . ?
Hf1 C17 2.497(3) . ?
Hf1 C18 2.476(3) . ?
Hf1 C19 2.530(3) . ?
Hf1 C23 2.518(3) . ?
Hf1 C24 2.521(3) . ?
Hf1 C25 2.525(3) . ?
Si1 Si2 2.3693(10) . ?
Si1 Si3 2.3666(10) . ?
Si1 Si4 2.3627(10) . ?
Si2 C1 1.882(3) . ?
Si2 C2 1.880(3) . ?
Si2 C3 1.888(3) . ?
Si3 C4 1.891(3) . ?
Si3 C5 1.889(3) . ?
Si3 C6 1.889(3) . ?
Si4 C7 1.883(3) . ?
Si4 C8 1.882(3) . ?
Si4 C9 1.880(3) . ?
Si5 C10 1.863(3) . ?
Si5 C11 1.865(3) . ?
Si5 C12 1.861(4) . ?
Si5 C13 1.872(3) . ?
Si6 C19 1.883(3) . ?
Si6 C20 1.867(3) . ?
Si6 C21 1.867(3) . ?
Si6 C22 1.859(3) . ?
Si7 C25 1.885(3) . ?
Si7 C26 1.866(3) . ?
Si7 C27 1.863(4) . ?
Si7 C28 1.863(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 C14 1.431(4) . ?
C13 C17 1.421(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.413(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.416(4) . ?
C18 C25 1.433(4) . ?
C19 C23 1.413(4) . ?
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 H23 0.9500 . ?
C23 C24 1.417(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.423(4) . ?
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 . ?

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
_geom_angle_publ_flag
Cl1 Hf1 Si1 91.10(2) . . ?
Cl1 Hf1 C13 91.39(7) . . ?
Cl1 Hf1 C14 80.14(7) . . ?
Cl1 Hf1 C15 103.28(7) . . ?
Cl1 Hf1 C16 133.68(7) . . ?
Cl1 Hf1 C17 124.40(7) . . ?
Cl1 Hf1 C18 107.10(7) . . ?
Cl1 Hf1 C19 82.16(7) . . ?
Cl1 Hf1 C23 92.30(7) . . ?
Cl1 Hf1 C24 124.60(7) . . ?
Cl1 Hf1 C25 137.25(7) . . ?
C13 Hf1 Si1 129.90(7) . . ?
C13 Hf1 C14 33.22(9) . . ?
C13 Hf1 C19 116.10(10) . . ?
C13 Hf1 C23 146.92(10) . . ?
C13 Hf1 C24 135.61(9) . . ?
C13 Hf1 C25 103.43(9) . . ?
C14 Hf1 Si1 98.62(7) . . ?
C14 Hf1 C19 143.16(9) . . ?
C14 Hf1 C23 172.30(10) . . ?
C14 Hf1 C24 155.04(9) . . ?
C14 Hf1 C25 131.30(10) . . ?
C15 Hf1 Si1 75.85(7) . . ?
C15 Hf1 C13 54.96(10) . . ?
C15 Hf1 C14 32.40(10) . . ?
C15 Hf1 C19 169.11(10) . . ?
C15 Hf1 C23 153.70(9) . . ?
C15 Hf1 C24 125.91(9) . . ?
C15 Hf1 C25 118.16(10) . . ?
C16 Hf1 Si1 89.51(7) . . ?
C16 Hf1 C13 54.97(9) . . ?
C16 Hf1 C14 54.05(10) . . ?
C16 Hf1 C15 32.90(9) . . ?
C16 Hf1 C17 32.67(9) . . ?
C16 Hf1 C19 138.37(9) . . ?
C16 Hf1 C23 133.63(9) . . ?
C16 Hf1 C24 100.98(9) . . ?
C16 Hf1 C25 85.59(9) . . ?
C17 Hf1 Si1 122.16(7) . . ?
C17 Hf1 C13 33.02(9) . . ?
C17 Hf1 C14 53.98(9) . . ?
C17 Hf1 C15 54.19(9) . . ?
C17 Hf1 C19 114.94(9) . . ?
C17 Hf1 C23 131.30(9) . . ?
C17 Hf1 C24 105.88(9) . . ?
C17 Hf1 C25 77.32(9) . . ?
C18 Hf1 Si1 132.52(7) . . ?
C18 Hf1 C13 93.94(10) . . ?
C18 Hf1 C14 127.10(10) . . ?
C18 Hf1 C15 136.73(10) . . ?
C18 Hf1 C16 106.16(10) . . ?
C18 Hf1 C17 83.09(10) . . ?
C18 Hf1 C19 32.84(10) . . ?
C18 Hf1 C23 53.68(9) . . ?
C18 Hf1 C24 54.04(10) . . ?
C18 Hf1 C25 33.27(9) . . ?
C19 Hf1 Si1 113.81(7) . . ?
C23 Hf1 Si1 82.89(7) . . ?
C23 Hf1 C19 32.51(9) . . ?
C23 Hf1 C24 32.65(9) . . ?
C23 Hf1 C25 54.43(9) . . ?
C24 Hf1 Si1 79.33(7) . . ?
C24 Hf1 C19 54.46(9) . . ?
C24 Hf1 C25 32.75(9) . . ?
C25 Hf1 Si1 107.98(7) . . ?
C25 Hf1 C19 55.24(9) . . ?
Si2 Si1 Hf1 112.91(3) . . ?
Si3 Si1 Hf1 116.97(3) . . ?
Si3 Si1 Si2 100.33(4) . . ?
Si4 Si1 Hf1 115.33(3) . . ?
Si4 Si1 Si2 105.82(4) . . ?
Si4 Si1 Si3 103.80(4) . . ?
C1 Si2 Si1 115.59(10) . . ?
C1 Si2 C3 104.48(15) . . ?
C2 Si2 Si1 110.24(11) . . ?
C2 Si2 C1 105.47(16) . . ?
C2 Si2 C3 108.04(15) . . ?
C3 Si2 Si1 112.49(11) . . ?
C4 Si3 Si1 112.74(11) . . ?
C5 Si3 Si1 112.85(11) . . ?
C5 Si3 C4 108.02(15) . . ?
C6 Si3 Si1 112.33(11) . . ?
C6 Si3 C4 105.48(16) . . ?
C6 Si3 C5 104.84(15) . . ?
C7 Si4 Si1 115.41(12) . . ?
C8 Si4 Si1 110.56(11) . . ?
C8 Si4 C7 105.40(16) . . ?
C9 Si4 Si1 112.17(11) . . ?
C9 Si4 C7 105.11(16) . . ?
C9 Si4 C8 107.65(16) . . ?
C10 Si5 C11 109.95(16) . . ?
C10 Si5 C13 110.52(14) . . ?
C11 Si5 C13 105.54(14) . . ?
C12 Si5 C10 111.27(16) . . ?
C12 Si5 C11 108.69(17) . . ?
C12 Si5 C13 110.69(15) . . ?
C20 Si6 C19 110.50(14) . . ?
C21 Si6 C19 104.86(14) . . ?
C21 Si6 C20 109.25(15) . . ?
C22 Si6 C19 111.85(14) . . ?
C22 Si6 C20 111.61(16) . . ?
C22 Si6 C21 108.50(16) . . ?
C26 Si7 C25 118.79(13) . . ?
C27 Si7 C25 106.97(15) . . ?
C27 Si7 C26 108.39(16) . . ?
C27 Si7 C28 110.40(19) . . ?
C28 Si7 C25 104.92(15) . . ?
C28 Si7 C26 107.24(17) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si5 C11 H11A 109.5 . . ?
Si5 C11 H11B 109.5 . . ?
Si5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 Hf1 132.26(14) . . ?
C14 C13 Hf1 73.40(16) . . ?
C14 C13 Si5 125.8(2) . . ?
C17 C13 Hf1 73.24(16) . . ?
C17 C13 Si5 126.2(2) . . ?
C17 C13 C14 105.4(3) . . ?
Hf1 C14 H14 119.4 . . ?
C13 C14 Hf1 73.38(16) . . ?
C13 C14 H14 125.2 . . ?
C15 C14 Hf1 73.76(16) . . ?
C15 C14 C13 109.5(3) . . ?
C15 C14 H14 125.2 . . ?
Hf1 C15 H15 118.9 . . ?
C14 C15 Hf1 73.85(17) . . ?
C14 C15 H15 126.2 . . ?
C14 C15 C16 107.7(3) . . ?
C16 C15 Hf1 73.01(16) . . ?
C16 C15 H15 126.2 . . ?
Hf1 C16 H16 117.9 . . ?
C15 C16 Hf1 74.09(16) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 Hf1 73.99(16) . . ?
C17 C16 C15 108.0(3) . . ?
C17 C16 H16 126.0 . . ?
Hf1 C17 H17 119.4 . . ?
C13 C17 Hf1 73.73(16) . . ?
C13 C17 H17 125.3 . . ?
C16 C17 Hf1 73.34(16) . . ?
C16 C17 C13 109.4(3) . . ?
C16 C17 H17 125.3 . . ?
Hf1 C18 H18 116.2 . . ?
C19 C18 Hf1 75.70(16) . . ?
C19 C18 H18 124.6 . . ?
C19 C18 C25 110.7(3) . . ?
C25 C18 Hf1 75.26(16) . . ?
C25 C18 H18 124.6 . . ?
Si6 C19 Hf1 130.16(13) . . ?
C18 C19 Hf1 71.46(16) . . ?
C18 C19 Si6 126.8(2) . . ?
C23 C19 Hf1 73.26(16) . . ?
C23 C19 Si6 126.2(2) . . ?
C23 C19 C18 105.7(2) . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 H21A 109.5 . . ?
Si6 C21 H21B 109.5 . . ?
Si6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Hf1 C23 H23 118.5 . . ?
C19 C23 Hf1 74.24(16) . . ?
C19 C23 H23 125.2 . . ?
C19 C23 C24 109.5(3) . . ?
C24 C23 Hf1 73.79(16) . . ?
C24 C23 H23 125.2 . . ?
Hf1 C24 H24 118.8 . . ?
C23 C24 Hf1 73.55(16) . . ?
C23 C24 H24 125.7 . . ?
C23 C24 C25 108.6(3) . . ?
C25 C24 Hf1 73.80(16) . . ?
C25 C24 H24 125.7 . . ?
Si7 C25 Hf1 137.29(14) . . ?
C18 C25 Hf1 71.46(16) . . ?
C18 C25 Si7 124.5(2) . . ?
C24 C25 Hf1 73.45(17) . . ?
C24 C25 Si7 126.2(2) . . ?
C24 C25 C18 105.3(3) . . ?
Si7 C26 H26A 109.5 . . ?
Si7 C26 H26B 109.5 . . ?
Si7 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si7 C27 H27A 109.5 . . ?
Si7 C27 H27B 109.5 . . ?
Si7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si7 C28 H28A 109.5 . . ?
Si7 C28 H28B 109.5 . . ?
Si7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hf1 C13 C14 C15 -65.4(2) . . . . ?
Hf1 C13 C17 C16 65.2(2) . . . . ?
Hf1 C14 C15 C16 -65.7(2) . . . . ?
Hf1 C15 C16 C17 -66.8(2) . . . . ?
Hf1 C16 C17 C13 -65.5(2) . . . . ?
Hf1 C18 C19 Si6 -126.8(2) . . . . ?
Hf1 C18 C19 C23 65.80(19) . . . . ?
Hf1 C18 C25 Si7 135.2(2) . . . . ?
Hf1 C18 C25 C24 -66.20(19) . . . . ?
Hf1 C19 C23 C24 65.9(2) . . . . ?
Hf1 C23 C24 C25 66.0(2) . . . . ?
Hf1 C24 C25 Si7 -137.1(2) . . . . ?
Hf1 C24 C25 C18 64.82(19) . . . . ?
Si5 C13 C14 Hf1 -130.6(2) . . . . ?
Si5 C13 C14 C15 164.0(2) . . . . ?
Si5 C13 C17 Hf1 130.5(2) . . . . ?
Si5 C13 C17 C16 -164.3(2) . . . . ?
Si6 C19 C23 Hf1 127.9(2) . . . . ?
Si6 C19 C23 C24 -166.2(2) . . . . ?
C10 Si5 C13 Hf1 -62.2(2) . . . . ?
C10 Si5 C13 C14 38.2(3) . . . . ?
C10 Si5 C13 C17 -162.7(2) . . . . ?
C11 Si5 C13 Hf1 178.98(19) . . . . ?
C11 Si5 C13 C14 -80.7(3) . . . . ?
C11 Si5 C13 C17 78.5(3) . . . . ?
C12 Si5 C13 Hf1 61.6(2) . . . . ?
C12 Si5 C13 C14 161.9(3) . . . . ?
C12 Si5 C13 C17 -38.9(3) . . . . ?
C13 C14 C15 Hf1 65.2(2) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C14 C13 C17 Hf1 -66.88(19) . . . . ?
C14 C13 C17 C16 -1.7(3) . . . . ?
C14 C15 C16 Hf1 66.3(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 Hf1 66.9(2) . . . . ?
C15 C16 C17 C13 1.4(3) . . . . ?
C17 C13 C14 Hf1 66.77(19) . . . . ?
C17 C13 C14 C15 1.3(3) . . . . ?
C18 C19 C23 Hf1 -64.56(19) . . . . ?
C18 C19 C23 C24 1.4(3) . . . . ?
C19 C18 C25 Hf1 68.1(2) . . . . ?
C19 C18 C25 Si7 -156.7(2) . . . . ?
C19 C18 C25 C24 1.9(3) . . . . ?
C19 C23 C24 Hf1 -66.2(2) . . . . ?
C19 C23 C24 C25 -0.2(3) . . . . ?
C20 Si6 C19 Hf1 -54.1(2) . . . . ?
C20 Si6 C19 C18 42.3(3) . . . . ?
C20 Si6 C19 C23 -152.7(2) . . . . ?
C21 Si6 C19 Hf1 -171.68(18) . . . . ?
C21 Si6 C19 C18 -75.3(3) . . . . ?
C21 Si6 C19 C23 89.7(3) . . . . ?
C22 Si6 C19 Hf1 70.9(2) . . . . ?
C22 Si6 C19 C18 167.3(2) . . . . ?
C22 Si6 C19 C23 -27.7(3) . . . . ?
C23 C24 C25 Hf1 -65.8(2) . . . . ?
C23 C24 C25 Si7 157.1(2) . . . . ?
C23 C24 C25 C18 -1.0(3) . . . . ?
C25 C18 C19 Hf1 -67.8(2) . . . . ?
C25 C18 C19 Si6 165.4(2) . . . . ?
C25 C18 C19 C23 -2.0(3) . . . . ?
C26 Si7 C25 Hf1 -23.6(3) . . . . ?
C26 Si7 C25 C18 -123.7(2) . . . . ?
C26 Si7 C25 C24 82.2(3) . . . . ?
C27 Si7 C25 Hf1 99.4(2) . . . . ?
C27 Si7 C25 C18 -0.7(3) . . . . ?
C27 Si7 C25 C24 -154.8(3) . . . . ?
C28 Si7 C25 Hf1 -143.4(2) . . . . ?
C28 Si7 C25 C18 116.6(3) . . . . ?
C28 Si7 C25 C24 -37.5(3) . . . . ?

_audit_author_email              
;
benjamin.reant@postgrad.manchester.ac.uk, david.mills@manchester.ac.uk    
;
_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 1s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_type   custom
_olex2_exptl_crystal_mounting_method 'Mounted from fomblin oil'
_olex2_submission_original_sample_id BR4.340
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.343
_oxdiff_exptl_absorpt_empirical_full_min 0.480
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2252359'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_manchester_internal_diff_code   ldpm137
_manchester_internal_coll_client BR/GW
_manchester_internal_coll_user   BR/GW
_manchester_internal_coll_date   08/11/2019
_manchester_internal_process_date 08/11/2019
_manchester_internal_process_user BR
_manchester_internal_solution_date 08/11/2019
_manchester_internal_solution_user BR
_manchester_internal_refinement_date 08/11/2019
_manchester_internal_refinement_user BR
_manchester_internal_validation_date 08/11/2019
_manchester_internal_validation_user AW
_manchester_internal_archive_date 08/11/2019
_manchester_internal_archive_user AW
_refine_special_details          ?
_vrf_PLAT971_4                   
;
PROBLEM: Check Calcd Resid. Dens.  0.96A   From Th1             6.12 eA-3  
RESPONSE: Residual density is close to a heavy atom, and is present despite
applying the correct absorption correction. It is not chemically significant.
;
_vrf_PLAT972_4                   
;
PROBLEM: Check Calcd Resid. Dens.  0.95A   From Th1            -3.50 eA-3  
RESPONSE: Residual density is close to a heavy atom, and is present despite
applying the correct absorption correction. It is not chemically significant.
;
_audit_creation_date             2023-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        "[Th(Cp'')2(Cl){Si(SiMe3)3}]"
_chemical_formula_moiety         'C31 H69 Cl Si8 Th'
_chemical_formula_sum            'C31 H69 Cl Si8 Th'
_chemical_formula_weight         934.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.9729(11)
_cell_length_b                   35.7285(5)
_cell_length_c                   11.2395(6)
_cell_angle_alpha                90
_cell_angle_beta                 144.858(12)
_cell_angle_gamma                90
_cell_volume                     4616.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1820
_cell_measurement_theta_min      2.4310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    13.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -17 5 0.1256
0 17 -5 0.1256
-7 1 12 0.1628
7 -1 -12 0.1628
0 -18 -5 0.0865
0 18 5 0.0865
-7 3 7 0.1466
7 -3 -7 0.1466
-6 -5 12 0.1282
6 5 -12 0.1282

_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method 'Recrystallised from pentane at 5 oC'
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.173
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0001 -17.0027 5.0000 -0.8475 0.3047 -0.4188
-0.0001 17.0027 -5.0000 0.8475 -0.3047 0.4188
-7.0000 1.0005 11.9999 -0.4965 0.2004 0.8336
7.0000 -1.0005 -11.9999 0.4965 -0.2004 -0.8336
0.0000 -17.9993 -5.0000 0.3264 0.9350 -0.2664
-0.0000 17.9993 5.0000 -0.3264 -0.9350 0.2664
-7.0000 3.0024 6.9999 0.1276 0.4270 0.9587
7.0000 -3.0024 -6.9999 -0.1276 -0.4270 -0.9587
-6.0000 -5.0005 11.9999 -0.7166 0.2773 0.5703
6.0000 5.0005 -11.9999 0.7166 -0.2773 -0.5703

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43727
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.219
_diffrn_reflns_theta_min         2.473
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     84.00 133.00   1.00    1.00    --   44.80  40.00-180.00   49
  2  ω     12.00  39.00   1.00    1.00    --   44.80  10.00   0.00   27
  3  ω    -44.00 125.00   1.00    1.00    --   44.80  30.00-120.00  169
  4  ω    -43.00   0.00   1.00    1.00    --   44.80  10.00   0.00   43
  5  ω    -42.00  17.00   1.00    1.00    --   44.80  40.00-180.00   59
  6  ω     90.00 116.00   1.00    1.00    --   44.80  20.00   0.00   26
  7  ω    -27.00 115.00   1.00    1.00    --   44.80  20.00 150.00  142
  8  ω     70.00 134.00   1.00    1.00    --   44.80  10.00   0.00   64
  9  ω    137.00 196.00   1.00    1.00    --  108.20  57.00 133.58   59
 10  ω    123.00 156.00   1.00    1.00    --  108.20  20.00 -90.00   33
 11  ω     19.00 132.00   1.00    1.00    --  108.20  57.00 133.58  113
 12  ω     19.00 196.00   1.00    1.00    --  108.20  50.00-120.00  177
 13  ω    163.00 189.00   1.00    1.00    --  108.20  58.00 115.88   26
 14  ω     26.00  98.00   1.00    1.00    --  108.20  20.00 -90.00   72
 15  ω     21.00 156.00   1.00    1.00    --  108.20  30.00-180.00  135
 16  ω    130.00 157.00   1.00    1.00    --  108.20  56.00 126.46   27
 17  ω     19.00 146.00   1.00    1.00    --  108.20  40.00 -60.00  127
 18  ω     69.00 197.00   1.00    1.00    --  108.20  50.00-180.00  128
 19  ω     66.00 170.00   1.00    1.00    --  108.20   0.00 -60.00  104
 20  ω     19.00  38.00   1.00    1.00    --  108.20  56.00 126.46   19
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1307177000
_diffrn_orient_matrix_UB_12      0.0148888000
_diffrn_orient_matrix_UB_13      -0.1188723000
_diffrn_orient_matrix_UB_21      -0.1356786000
_diffrn_orient_matrix_UB_22      -0.0354185000
_diffrn_orient_matrix_UB_23      -0.0594920000
_diffrn_orient_matrix_UB_31      -0.1457592000
_diffrn_orient_matrix_UB_32      0.0195771000
_diffrn_orient_matrix_UB_33      -0.0171950000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_special_details          -
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9392
_reflns_number_total             9459
_reflns_odcompleteness_completeness 99.50
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.455
_refine_diff_density_min         -3.443
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         9459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0780P)²+14.4850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1180
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C20(H20), C25(H25), C26(H26), C31(H31)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.76206(2) 0.37912(2) 0.73812(2) 0.01363(8) Uani 1 1 d . . . . .
Cl1 Cl 0.79876(10) 0.36920(3) 1.01858(17) 0.0224(2) Uani 1 1 d . . . . .
Si1 Si 0.50138(9) 0.36002(3) 0.39865(17) 0.0151(2) Uani 1 1 d . . . . .
Si2 Si 0.40748(10) 0.39627(3) 0.40954(18) 0.0188(2) Uani 1 1 d . . . . .
Si3 Si 0.48956(10) 0.29881(3) 0.46374(18) 0.0181(2) Uani 1 1 d . . . . .
Si4 Si 0.36537(10) 0.35706(4) 0.04456(18) 0.0192(2) Uani 1 1 d . . . . .
Si5 Si 0.64794(11) 0.46777(4) 0.34288(19) 0.0199(2) Uani 1 1 d . . . . .
Si6 Si 0.88269(11) 0.46812(4) 1.13758(19) 0.0206(3) Uani 1 1 d . . . . .
Si7 Si 1.04273(10) 0.31163(4) 1.22674(18) 0.0205(2) Uani 1 1 d . . . . .
Si8 Si 0.83640(10) 0.34325(3) 0.47516(18) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.4186(4) 0.44788(13) 0.3935(8) 0.0279(10) Uani 1 1 d . . . . .
H1A H 0.500013 0.455778 0.517915 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.371649 0.461825 0.383004 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.389918 0.452887 0.271288 0.042 Uiso 1 1 calc GR . . . .
C2 C 0.4721(5) 0.38795(17) 0.6549(8) 0.0312(11) Uani 1 1 d . . . . .
H2A H 0.456123 0.362176 0.656623 0.047 Uiso 1 1 calc GR . . . .
H2B H 0.437431 0.405382 0.661774 0.047 Uiso 1 1 calc GR . . . .
H2C H 0.556347 0.391968 0.774074 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.2460(4) 0.38743(16) 0.1877(9) 0.0294(10) Uani 1 1 d . . . . .
H3A H 0.208042 0.393877 0.057134 0.044 Uiso 1 1 calc GR . . . .
H3B H 0.213777 0.402874 0.204828 0.044 Uiso 1 1 calc GR . . . .
H3C H 0.232490 0.360934 0.185836 0.044 Uiso 1 1 calc GR . . . .
C4 C 0.3488(4) 0.28980(14) 0.3401(8) 0.0267(10) Uani 1 1 d . . . . .
H4A H 0.344533 0.305876 0.404511 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.345381 0.263497 0.359653 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.283201 0.295355 0.192020 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.6060(4) 0.28835(14) 0.7462(7) 0.0244(9) Uani 1 1 d . . . . .
H5A H 0.682589 0.293635 0.823006 0.037 Uiso 1 1 calc GR . . . .
H5B H 0.601827 0.261919 0.762961 0.037 Uiso 1 1 calc GR . . . .
H5C H 0.594193 0.304067 0.799430 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.5000(4) 0.26160(13) 0.3615(8) 0.0244(9) Uani 1 1 d . . . . .
H6A H 0.438891 0.265505 0.213150 0.037 Uiso 1 1 calc GR . . . .
H6B H 0.490212 0.236929 0.383985 0.037 Uiso 1 1 calc GR . . . .
H6C H 0.576346 0.262950 0.433856 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.2294(4) 0.33017(16) -0.1179(8) 0.0314(11) Uani 1 1 d . . . . .
H7A H 0.248472 0.303628 -0.079978 0.047 Uiso 1 1 calc GR . . . .
H7B H 0.173710 0.332993 -0.264195 0.047 Uiso 1 1 calc GR . . . .
H7C H 0.194977 0.339846 -0.094275 0.047 Uiso 1 1 calc GR . . . .
C8 C 0.4316(4) 0.33294(15) 0.0078(8) 0.0285(10) Uani 1 1 d . . . . .
H8A H 0.507887 0.343959 0.101523 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.380603 0.336129 -0.135431 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.440837 0.306210 0.038303 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.3151(4) 0.40513(14) -0.0741(7) 0.0284(11) Uani 1 1 d . . . . .
H9A H 0.272197 0.416680 -0.070548 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.264125 0.403107 -0.217717 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.382673 0.420616 0.004269 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.5244(5) 0.49134(15) 0.2387(8) 0.0301(11) Uani 1 1 d . . . . .
H10A H 0.488040 0.473956 0.242076 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.467030 0.499145 0.095788 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.552949 0.513360 0.323148 0.045 Uiso 1 1 calc GR . . . .
C11 C 0.5965(5) 0.43078(15) 0.1636(8) 0.0296(11) Uani 1 1 d . . . . .
H11A H 0.661813 0.422200 0.209447 0.044 Uiso 1 1 calc GR . . . .
H11B H 0.535549 0.441043 0.023545 0.044 Uiso 1 1 calc GR . . . .
H11C H 0.565257 0.409650 0.163626 0.044 Uiso 1 1 calc GR . . . .
C12 C 0.7349(5) 0.50365(17) 0.3867(8) 0.0367(13) Uani 1 1 d . . . . .
H12A H 0.761168 0.523053 0.480303 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.686489 0.515045 0.254353 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.802603 0.491645 0.448271 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.7479(4) 0.44932(13) 0.6058(7) 0.0190(9) Uani 1 1 d . . . . .
C14 C 0.8645(4) 0.43667(12) 0.7600(7) 0.0190(8) Uani 1 1 d . . . . .
H14 H 0.898180 0.429159 0.735541 0.023 Uiso 1 1 calc R . . . .
C15 C 0.9223(4) 0.43703(12) 0.9548(7) 0.0182(8) Uani 1 1 d . . . . .
H15 H 1.000583 0.429609 1.081910 0.022 Uiso 1 1 calc R . . . .
C16 C 0.8432(4) 0.45045(12) 0.9288(6) 0.0171(8) Uani 1 1 d . . . . .
C17 C 0.9203(5) 0.51831(14) 1.1656(8) 0.0317(11) Uani 1 1 d . . . . .
H17A H 0.980614 0.519927 1.191775 0.048 Uiso 1 1 calc GR . . . .
H17B H 0.949266 0.529481 1.281585 0.048 Uiso 1 1 calc GR . . . .
H17C H 0.850849 0.531842 1.038157 0.048 Uiso 1 1 calc GR . . . .
C18 C 1.0122(4) 0.44327(14) 1.3850(7) 0.0253(10) Uani 1 1 d . . . . .
H18A H 0.991928 0.417139 1.372139 0.038 Uiso 1 1 calc GR . . . .
H18B H 1.037915 0.455416 1.496019 0.038 Uiso 1 1 calc GR . . . .
H18C H 1.074976 0.444141 1.417391 0.038 Uiso 1 1 calc GR . . . .
C19 C 0.7573(5) 0.46549(16) 1.0597(9) 0.0303(11) Uani 1 1 d . . . . .
H19A H 0.688333 0.476364 0.921636 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.775580 0.479468 1.158925 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.741934 0.439268 1.057505 0.045 Uiso 1 1 calc GR . . . .
C20 C 0.7367(4) 0.45754(12) 0.7140(7) 0.0173(8) Uani 1 1 d . . . . .
H20 H 0.667808 0.466458 0.650854 0.021 Uiso 1 1 calc R . . . .
C21 C 1.1275(5) 0.35581(16) 1.3713(8) 0.0340(12) Uani 1 1 d . . . . .
H21A H 1.151228 0.365653 1.328067 0.051 Uiso 1 1 calc GR . . . .
H21B H 1.196741 0.350596 1.519962 0.051 Uiso 1 1 calc GR . . . .
H21C H 1.078927 0.374344 1.341498 0.051 Uiso 1 1 calc GR . . . .
C22 C 1.1374(4) 0.27647(15) 1.2881(8) 0.0289(11) Uani 1 1 d . . . . .
H22A H 1.094947 0.252827 1.218039 0.043 Uiso 1 1 calc GR . . . .
H22B H 1.207785 0.272320 1.437794 0.043 Uiso 1 1 calc GR . . . .
H22C H 1.159082 0.285818 1.240726 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.9921(5) 0.29269(16) 1.2983(8) 0.0322(11) Uani 1 1 d . . . . .
H23A H 0.962112 0.313175 1.303926 0.048 Uiso 1 1 calc GR . . . .
H23B H 1.057289 0.280592 1.434001 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.930233 0.274317 1.194730 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.9199(4) 0.32104(13) 0.9429(7) 0.0174(8) Uani 1 1 d . . . . .
C25 C 0.8073(4) 0.30383(12) 0.7716(7) 0.0170(8) Uani 1 1 d . . . . .
H25 H 0.773836 0.288001 0.781700 0.020 Uiso 1 1 calc R . . . .
C26 C 0.7542(4) 0.31403(12) 0.5866(7) 0.0174(8) Uani 1 1 d . . . . .
H26 H 0.679501 0.306075 0.452159 0.021 Uiso 1 1 calc R . . . .
C27 C 0.8303(4) 0.33828(12) 0.6325(6) 0.0163(8) Uani 1 1 d . . . . .
C28 C 0.6934(4) 0.33690(15) 0.1927(8) 0.0284(10) Uani 1 1 d . . . . .
H28A H 0.656339 0.314020 0.168369 0.043 Uiso 1 1 calc GR . . . .
H28B H 0.705184 0.334871 0.123658 0.043 Uiso 1 1 calc GR . . . .
H28C H 0.643465 0.358448 0.137271 0.043 Uiso 1 1 calc GR . . . .
C29 C 0.9071(5) 0.38777(15) 0.5303(8) 0.0270(10) Uani 1 1 d . . . . .
H29A H 0.856004 0.408897 0.474883 0.041 Uiso 1 1 calc GR . . . .
H29B H 0.921262 0.387052 0.464851 0.041 Uiso 1 1 calc GR . . . .
H29C H 0.981246 0.390746 0.679965 0.041 Uiso 1 1 calc GR . . . .
C30 C 0.9316(5) 0.30374(16) 0.5656(9) 0.0322(11) Uani 1 1 d . . . . .
H30A H 1.002766 0.303645 0.717055 0.048 Uiso 1 1 calc GR . . . .
H30B H 0.951899 0.306805 0.510983 0.048 Uiso 1 1 calc GR . . . .
H30C H 0.890220 0.280009 0.516422 0.048 Uiso 1 1 calc GR . . . .
C31 C 0.9303(4) 0.34225(12) 0.8513(6) 0.0168(8) Uani 1 1 d . . . . .
H31 H 0.995959 0.357166 0.926900 0.020 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 Cl1 2.6118(11) . ?
Th1 Si1 3.1053(13) . ?
Th1 C13 2.810(5) . ?
Th1 C14 2.766(4) . ?
Th1 C15 2.776(4) . ?
Th1 C16 2.835(4) . ?
Th1 C20 2.821(4) . ?
Th1 C24 2.770(4) . ?
Th1 C25 2.764(4) . ?
Th1 C26 2.810(4) . ?
Th1 C27 2.835(4) . ?
Th1 C31 2.767(4) . ?
Si1 Si2 2.3632(16) . ?
Si1 Si3 2.3781(16) . ?
Si1 Si4 2.3555(17) . ?
Si2 C1 1.883(5) . ?
Si2 C2 1.881(6) . ?
Si2 C3 1.888(5) . ?
Si3 C4 1.885(5) . ?
Si3 C5 1.884(5) . ?
Si3 C6 1.877(5) . ?
Si4 C7 1.877(5) . ?
Si4 C8 1.886(5) . ?
Si4 C9 1.883(5) . ?
Si5 C10 1.855(5) . ?
Si5 C11 1.865(5) . ?
Si5 C12 1.872(5) . ?
Si5 C13 1.872(5) . ?
Si6 C16 1.872(5) . ?
Si6 C17 1.869(5) . ?
Si6 C18 1.857(5) . ?
Si6 C19 1.861(5) . ?
Si7 C21 1.871(6) . ?
Si7 C22 1.870(5) . ?
Si7 C23 1.860(6) . ?
Si7 C24 1.873(5) . ?
Si8 C27 1.878(4) . ?
Si8 C28 1.859(5) . ?
Si8 C29 1.865(5) . ?
Si8 C30 1.866(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 C14 1.425(6) . ?
C13 C20 1.435(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.411(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.434(6) . ?
C16 C20 1.421(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.436(6) . ?
C24 C31 1.425(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.406(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.430(6) . ?
C27 C31 1.422(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?

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
_geom_angle_publ_flag
Cl1 Th1 Si1 89.25(4) . . ?
Cl1 Th1 C13 124.58(10) . . ?
Cl1 Th1 C14 122.44(10) . . ?
Cl1 Th1 C15 93.33(10) . . ?
Cl1 Th1 C16 77.70(10) . . ?
Cl1 Th1 C20 95.86(9) . . ?
Cl1 Th1 C24 83.67(9) . . ?
Cl1 Th1 C25 88.03(9) . . ?
Cl1 Th1 C26 116.15(10) . . ?
Cl1 Th1 C27 132.75(9) . . ?
Cl1 Th1 C31 110.12(9) . . ?
C13 Th1 Si1 101.77(9) . . ?
C13 Th1 C16 49.11(13) . . ?
C13 Th1 C20 29.54(13) . . ?
C13 Th1 C27 96.46(13) . . ?
C14 Th1 Si1 130.37(9) . . ?
C14 Th1 C13 29.59(13) . . ?
C14 Th1 C15 29.50(13) . . ?
C14 Th1 C16 48.71(13) . . ?
C14 Th1 C20 48.06(13) . . ?
C14 Th1 C24 103.10(13) . . ?
C14 Th1 C26 109.87(13) . . ?
C14 Th1 C27 81.15(13) . . ?
C14 Th1 C31 77.35(13) . . ?
C15 Th1 Si1 144.44(9) . . ?
C15 Th1 C13 48.99(13) . . ?
C15 Th1 C16 29.59(13) . . ?
C15 Th1 C20 48.05(13) . . ?
C15 Th1 C26 126.97(13) . . ?
C15 Th1 C27 98.43(13) . . ?
C16 Th1 Si1 118.31(9) . . ?
C16 Th1 C27 127.27(13) . . ?
C20 Th1 Si1 96.40(10) . . ?
C20 Th1 C16 29.10(12) . . ?
C20 Th1 C27 125.51(13) . . ?
C24 Th1 Si1 118.79(10) . . ?
C24 Th1 C13 131.46(13) . . ?
C24 Th1 C15 96.72(14) . . ?
C24 Th1 C16 119.12(13) . . ?
C24 Th1 C20 144.77(13) . . ?
C24 Th1 C26 49.12(12) . . ?
C24 Th1 C27 49.66(12) . . ?
C25 Th1 Si1 89.21(9) . . ?
C25 Th1 C13 145.20(13) . . ?
C25 Th1 C14 125.16(13) . . ?
C25 Th1 C15 126.30(13) . . ?
C25 Th1 C16 148.33(13) . . ?
C25 Th1 C20 173.20(13) . . ?
C25 Th1 C24 30.08(12) . . ?
C25 Th1 C26 29.20(13) . . ?
C25 Th1 C27 48.76(12) . . ?
C25 Th1 C31 48.34(13) . . ?
C26 Th1 Si1 82.34(9) . . ?
C26 Th1 C13 119.09(13) . . ?
C26 Th1 C16 156.40(13) . . ?
C26 Th1 C20 147.90(13) . . ?
C26 Th1 C27 29.34(12) . . ?
C27 Th1 Si1 105.63(9) . . ?
C31 Th1 Si1 130.25(9) . . ?
C31 Th1 C13 103.11(13) . . ?
C31 Th1 C15 81.71(13) . . ?
C31 Th1 C16 110.59(13) . . ?
C31 Th1 C20 124.89(13) . . ?
C31 Th1 C24 29.82(13) . . ?
C31 Th1 C26 47.90(12) . . ?
C31 Th1 C27 29.38(12) . . ?
Si2 Si1 Th1 114.84(5) . . ?
Si2 Si1 Si3 101.86(6) . . ?
Si3 Si1 Th1 108.22(5) . . ?
Si4 Si1 Th1 122.97(6) . . ?
Si4 Si1 Si2 104.15(6) . . ?
Si4 Si1 Si3 102.18(6) . . ?
C1 Si2 Si1 111.78(17) . . ?
C1 Si2 C3 104.2(2) . . ?
C2 Si2 Si1 111.55(19) . . ?
C2 Si2 C1 107.6(3) . . ?
C2 Si2 C3 107.0(3) . . ?
C3 Si2 Si1 114.23(19) . . ?
C4 Si3 Si1 113.20(17) . . ?
C4 Si3 C5 104.5(2) . . ?
C5 Si3 Si1 113.84(16) . . ?
C6 Si3 Si1 111.97(16) . . ?
C6 Si3 C4 105.9(2) . . ?
C6 Si3 C5 106.8(2) . . ?
C7 Si4 Si1 114.75(18) . . ?
C7 Si4 C8 105.6(3) . . ?
C7 Si4 C9 105.6(2) . . ?
C8 Si4 Si1 110.13(16) . . ?
C9 Si4 Si1 111.46(17) . . ?
C9 Si4 C8 109.0(2) . . ?
C10 Si5 C11 111.5(2) . . ?
C10 Si5 C12 108.9(3) . . ?
C10 Si5 C13 107.9(2) . . ?
C11 Si5 C12 110.0(3) . . ?
C11 Si5 C13 113.0(2) . . ?
C13 Si5 C12 105.3(2) . . ?
C17 Si6 C16 103.5(2) . . ?
C18 Si6 C16 111.1(2) . . ?
C18 Si6 C17 109.3(2) . . ?
C18 Si6 C19 111.8(3) . . ?
C19 Si6 C16 111.6(2) . . ?
C19 Si6 C17 109.2(3) . . ?
C21 Si7 C24 108.8(2) . . ?
C22 Si7 C21 108.8(3) . . ?
C22 Si7 C24 105.7(2) . . ?
C23 Si7 C21 110.9(3) . . ?
C23 Si7 C22 109.8(2) . . ?
C23 Si7 C24 112.5(2) . . ?
C28 Si8 C27 113.9(2) . . ?
C28 Si8 C29 111.1(2) . . ?
C28 Si8 C30 107.2(2) . . ?
C29 Si8 C27 112.5(2) . . ?
C29 Si8 C30 107.9(3) . . ?
C30 Si8 C27 103.7(2) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si2 C2 H2A 109.5 . . ?
Si2 C2 H2B 109.5 . . ?
Si2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C4 H4A 109.5 . . ?
Si3 C4 H4B 109.5 . . ?
Si3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si5 C10 H10A 109.5 . . ?
Si5 C10 H10B 109.5 . . ?
Si5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si5 C11 H11A 109.5 . . ?
Si5 C11 H11B 109.5 . . ?
Si5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si5 C12 H12A 109.5 . . ?
Si5 C12 H12B 109.5 . . ?
Si5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 Th1 131.7(2) . . ?
C14 C13 Th1 73.5(2) . . ?
C14 C13 Si5 127.2(3) . . ?
C14 C13 C20 105.4(4) . . ?
C20 C13 Th1 75.6(2) . . ?
C20 C13 Si5 124.1(3) . . ?
Th1 C14 H14 114.3 . . ?
C13 C14 Th1 76.9(3) . . ?
C13 C14 H14 125.2 . . ?
C15 C14 Th1 75.6(2) . . ?
C15 C14 C13 109.5(4) . . ?
C15 C14 H14 125.2 . . ?
Th1 C15 H15 114.2 . . ?
C14 C15 Th1 74.9(2) . . ?
C14 C15 H15 125.7 . . ?
C14 C15 C16 108.6(4) . . ?
C16 C15 Th1 77.5(2) . . ?
C16 C15 H15 125.7 . . ?
Si6 C16 Th1 130.2(2) . . ?
C15 C16 Th1 73.0(2) . . ?
C15 C16 Si6 126.4(3) . . ?
C20 C16 Th1 74.9(2) . . ?
C20 C16 Si6 125.5(3) . . ?
C20 C16 C15 106.0(4) . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Th1 C20 H20 116.2 . . ?
C13 C20 Th1 74.8(3) . . ?
C13 C20 H20 124.8 . . ?
C16 C20 Th1 76.0(2) . . ?
C16 C20 C13 110.4(4) . . ?
C16 C20 H20 124.8 . . ?
Si7 C21 H21A 109.5 . . ?
Si7 C21 H21B 109.5 . . ?
Si7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si7 C22 H22A 109.5 . . ?
Si7 C22 H22B 109.5 . . ?
Si7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si7 C23 H23A 109.5 . . ?
Si7 C23 H23B 109.5 . . ?
Si7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si7 C24 Th1 124.4(2) . . ?
C25 C24 Th1 74.7(2) . . ?
C25 C24 Si7 129.9(3) . . ?
C31 C24 Th1 75.0(2) . . ?
C31 C24 Si7 124.3(3) . . ?
C31 C24 C25 104.7(4) . . ?
Th1 C25 H25 114.4 . . ?
C24 C25 Th1 75.2(3) . . ?
C24 C25 H25 125.3 . . ?
C26 C25 Th1 77.2(3) . . ?
C26 C25 C24 109.4(4) . . ?
C26 C25 H25 125.3 . . ?
Th1 C26 H26 116.6 . . ?
C25 C26 Th1 73.6(2) . . ?
C25 C26 H26 125.4 . . ?
C25 C26 C27 109.2(4) . . ?
C27 C26 Th1 76.3(2) . . ?
C27 C26 H26 125.4 . . ?
Si8 C27 Th1 140.3(2) . . ?
C26 C27 Th1 74.4(2) . . ?
C26 C27 Si8 125.8(3) . . ?
C31 C27 Th1 72.7(2) . . ?
C31 C27 Si8 122.5(3) . . ?
C31 C27 C26 105.1(4) . . ?
Si8 C28 H28A 109.5 . . ?
Si8 C28 H28B 109.5 . . ?
Si8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si8 C29 H29A 109.5 . . ?
Si8 C29 H29B 109.5 . . ?
Si8 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si8 C30 H30A 109.5 . . ?
Si8 C30 H30B 109.5 . . ?
Si8 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Th1 C31 H31 114.4 . . ?
C24 C31 Th1 75.2(2) . . ?
C24 C31 H31 124.2 . . ?
C27 C31 Th1 78.0(2) . . ?
C27 C31 C24 111.6(4) . . ?
C27 C31 H31 124.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 C13 C14 C15 -69.3(3) . . . . ?
Th1 C13 C20 C16 68.4(3) . . . . ?
Th1 C14 C15 C16 -70.8(3) . . . . ?
Th1 C15 C16 Si6 127.8(3) . . . . ?
Th1 C15 C16 C20 -68.2(3) . . . . ?
Th1 C16 C20 C13 -67.6(3) . . . . ?
Th1 C24 C25 C26 70.4(3) . . . . ?
Th1 C24 C31 C27 -70.3(3) . . . . ?
Th1 C25 C26 C27 68.6(3) . . . . ?
Th1 C26 C27 Si8 -141.5(3) . . . . ?
Th1 C26 C27 C31 66.7(3) . . . . ?
Th1 C27 C31 C24 68.6(3) . . . . ?
Si5 C13 C14 Th1 -130.3(4) . . . . ?
Si5 C13 C14 C15 160.3(3) . . . . ?
Si5 C13 C20 Th1 131.0(3) . . . . ?
Si5 C13 C20 C16 -160.6(3) . . . . ?
Si6 C16 C20 Th1 -128.9(3) . . . . ?
Si6 C16 C20 C13 163.4(3) . . . . ?
Si7 C24 C25 Th1 122.4(4) . . . . ?
Si7 C24 C25 C26 -167.2(3) . . . . ?
Si7 C24 C31 Th1 -121.7(3) . . . . ?
Si7 C24 C31 C27 167.9(3) . . . . ?
Si8 C27 C31 Th1 139.1(3) . . . . ?
Si8 C27 C31 C24 -152.3(3) . . . . ?
C10 Si5 C13 Th1 93.3(3) . . . . ?
C10 Si5 C13 C14 -165.2(4) . . . . ?
C10 Si5 C13 C20 -8.4(5) . . . . ?
C11 Si5 C13 Th1 -30.5(4) . . . . ?
C11 Si5 C13 C14 71.0(5) . . . . ?
C11 Si5 C13 C20 -132.2(4) . . . . ?
C12 Si5 C13 Th1 -150.5(3) . . . . ?
C12 Si5 C13 C14 -49.0(5) . . . . ?
C12 Si5 C13 C20 107.7(4) . . . . ?
C13 C14 C15 Th1 70.2(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C13 C20 Th1 -68.0(3) . . . . ?
C14 C13 C20 C16 0.4(5) . . . . ?
C14 C15 C16 Th1 69.1(3) . . . . ?
C14 C15 C16 Si6 -163.2(3) . . . . ?
C14 C15 C16 C20 0.8(5) . . . . ?
C15 C16 C20 Th1 66.9(3) . . . . ?
C15 C16 C20 C13 -0.7(5) . . . . ?
C17 Si6 C16 Th1 -177.2(3) . . . . ?
C17 Si6 C16 C15 84.4(4) . . . . ?
C17 Si6 C16 C20 -76.6(4) . . . . ?
C18 Si6 C16 Th1 65.6(3) . . . . ?
C18 Si6 C16 C15 -32.8(5) . . . . ?
C18 Si6 C16 C20 166.2(4) . . . . ?
C19 Si6 C16 Th1 -59.9(3) . . . . ?
C19 Si6 C16 C15 -158.3(4) . . . . ?
C19 Si6 C16 C20 40.7(5) . . . . ?
C20 C13 C14 Th1 69.5(3) . . . . ?
C20 C13 C14 C15 0.2(5) . . . . ?
C21 Si7 C24 Th1 -51.5(3) . . . . ?
C21 Si7 C24 C25 -150.5(4) . . . . ?
C21 Si7 C24 C31 43.6(5) . . . . ?
C22 Si7 C24 Th1 -168.2(2) . . . . ?
C22 Si7 C24 C25 92.8(4) . . . . ?
C22 Si7 C24 C31 -73.2(4) . . . . ?
C23 Si7 C24 Th1 71.9(3) . . . . ?
C23 Si7 C24 C25 -27.1(5) . . . . ?
C23 Si7 C24 C31 166.9(4) . . . . ?
C24 C25 C26 Th1 -69.1(3) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C24 C31 Th1 69.4(3) . . . . ?
C25 C24 C31 C27 -1.0(5) . . . . ?
C25 C26 C27 Th1 -66.8(3) . . . . ?
C25 C26 C27 Si8 151.6(3) . . . . ?
C25 C26 C27 C31 -0.2(5) . . . . ?
C26 C27 C31 Th1 -67.8(3) . . . . ?
C26 C27 C31 C24 0.7(5) . . . . ?
C28 Si8 C27 Th1 -77.5(4) . . . . ?
C28 Si8 C27 C26 32.9(5) . . . . ?
C28 Si8 C27 C31 -179.8(4) . . . . ?
C29 Si8 C27 Th1 50.0(4) . . . . ?
C29 Si8 C27 C26 160.4(4) . . . . ?
C29 Si8 C27 C31 -52.3(4) . . . . ?
C30 Si8 C27 Th1 166.3(3) . . . . ?
C30 Si8 C27 C26 -83.3(4) . . . . ?
C30 Si8 C27 C31 64.0(4) . . . . ?
C31 C24 C25 Th1 -69.6(3) . . . . ?
C31 C24 C25 C26 0.8(5) . . . . ?

_manchester_internal_coll_frame_method '\w scans'
_manchester_internal_coll_frame_time 1s
_manchester_internal_coll_frame_width 1
_manchester_internal_coll_type   custom
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.493
_oxdiff_exptl_absorpt_empirical_full_min 0.502
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2252360'
loop_
_audit_author_name
_audit_author_address
'Ashley Wooles'
;University of Manchester
United Kingdom
;
_audit_update_record             
;
2023-03-28 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_manchester_internal_diff_code   adpm671
_manchester_internal_coll_client IV
_manchester_internal_coll_user   IV
_manchester_internal_coll_date   28/06/2021
_manchester_internal_process_date 28/06/2021
_manchester_internal_process_user BR
_manchester_internal_solution_date 28/06/2021
_manchester_internal_solution_user BR
_manchester_internal_refinement_date 28/06/2021
_manchester_internal_refinement_user BR
_manchester_internal_validation_date 29/06/2021
_manchester_internal_validation_user AW
_manchester_internal_archive_date 29/06/2021
_manchester_internal_archive_user AW
_refine_special_details          ?
_vrf_PLAT971_5                   
;
PROBLEM: Check Calcd Resid. Dens. 0.88A From Hf1 3.65 eA-3
RESPONSE: Residual density is close to a heavy atom
and present despite applying absorption corrections.
It is not chemically significant
;
_vrf_PLAT910_5                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: Missing reflections at low angle are
due to obfuscation by the beam stop.
;

_audit_creation_date             2021-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        "[Hf(Cp')2(C3H5){Si(SiMe3)3}]"
_chemical_formula_moiety         'C28 H58 Hf Si6'
_chemical_formula_sum            'C28 H58 Hf Si6'
_chemical_formula_weight         741.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H58HfSi6
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'
Hf Hf -0.5830 6.1852 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3391(3)
_cell_length_b                   32.1430(10)
_cell_length_c                   11.9936(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.875(3)
_cell_angle_gamma                90
_cell_volume                     3574.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8653
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0250
_cell_measurement_theta_min      3.6150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.135
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 -20 -4 0.3327
7 -35 -7 0.2164
1 -35 10 0.2730
1 37 -10 0.1474
3 9 16 0.2627
-13 -8 3 0.4033
9 11 10 0.3397
1 -7 -17 0.1197
-2 -13 -16 0.1239
-13 -10 -1 0.3613
5 26 12 0.2311
-10 17 10 0.4843
-6 -40 -3 0.3195
-12 19 -1 0.3860
5 41 3 0.2332
0 -29 13 0.2512
1 -10 16 0.2478

_exptl_crystal_preparation       -
_exptl_crystal_recrystallization_method 'Crystallised from pentane at -25 oC'
_exptl_crystal_size_max          0.893
_exptl_crystal_size_mid          0.559
_exptl_crystal_size_min          0.416
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.9842 -19.9961 -3.9972 0.0301 0.2401 0.9731
7.0050 -34.9893 -6.9647 0.2163 0.9519 -0.2245
1.0146 -34.9470 10.0177 -0.7713 0.6064 -0.0530
0.9829 36.9457 -10.0167 0.7963 -0.6069 -0.1041
2.9983 9.0340 15.9876 -0.8194 -0.3346 -0.5194
-12.9850 -7.9880 2.9883 -0.2987 -0.1387 0.9479
8.9908 11.0181 9.9970 -0.4341 -0.1751 -0.8752
0.9972 -7.0375 -16.9836 0.9127 0.3878 0.2314
-1.9977 -13.0307 -15.9838 0.8006 0.4369 0.4664
-12.9854 -9.9966 -1.0079 -0.0876 -0.0450 1.0214
4.9893 26.0108 11.9813 -0.4772 -0.5901 -0.6898
-9.9950 17.0106 9.9711 -0.5151 -0.6830 0.4892
-5.9809 -39.9771 -2.9790 -0.1196 0.7385 0.6922
-11.9969 18.9808 -1.0256 0.0998 -0.6196 0.7999
4.9814 40.9761 2.9772 0.1196 -0.7792 -0.6239
0.0141 -28.9442 13.0107 -0.9078 0.4236 -0.0577
1.0070 -9.9514 15.9976 -0.9505 0.0146 -0.2756

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15712
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.168
_diffrn_reflns_theta_min         3.355
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  12.00   0.50    1.00    --  -19.09 -77.00 -30.00   84
  2  ω    -86.00  16.00   0.50    1.00    --  -19.09 -19.00-150.00  204
  3  ω      2.00  49.50   0.50    1.00    --  -19.09  57.00  30.00   95
  4  ω     -7.00  29.00   0.50    1.00    --   20.18  77.00-120.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0063029000
_diffrn_orient_matrix_UB_12      0.0062171000
_diffrn_orient_matrix_UB_13      -0.0559462000
_diffrn_orient_matrix_UB_21      0.0202909000
_diffrn_orient_matrix_UB_22      -0.0205290000
_diffrn_orient_matrix_UB_23      -0.0131356000
_diffrn_orient_matrix_UB_31      -0.0734678000
_diffrn_orient_matrix_UB_32      -0.0051467000
_diffrn_orient_matrix_UB_33      -0.0158044000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_special_details          -
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6774
_reflns_number_total             8127
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.682
_refine_diff_density_min         -2.306
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         8127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1156
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C20(H20), C25(H25), C26(H26), C27(H27), C28(H28)
2.c X=CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   DIFMAP
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.52893(2) 0.62239(2) 0.28077(2) 0.01130(8) Uani 1 1 d . . . . .
Si1 Si 0.69073(14) 0.63572(5) 0.49677(13) 0.0128(3) Uani 1 1 d . . . . .
Si2 Si 0.55745(15) 0.63669(5) 0.65370(13) 0.0179(3) Uani 1 1 d . . . . .
Si3 Si 0.81482(14) 0.70043(5) 0.51581(14) 0.0167(3) Uani 1 1 d . . . . .
Si4 Si 0.87926(14) 0.58946(5) 0.56726(13) 0.0172(3) Uani 1 1 d . . . . .
Si5 Si 0.22956(14) 0.66537(5) 0.04017(14) 0.0180(3) Uani 1 1 d . . . . .
Si6 Si 0.79675(15) 0.53938(5) 0.14224(14) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.5477(5) 0.55612(16) 0.3992(5) 0.0170(11) Uani 1 1 d . . . . .
H1A H 0.637073 0.560833 0.370949 0.020 Uiso 1 1 calc R . . . .
H1B H 0.544943 0.552939 0.477694 0.020 Uiso 1 1 calc R . . . .
C2 C 0.4236(5) 0.55391(16) 0.3274(5) 0.0188(12) Uani 1 1 d . . . . .
H2 H 0.330795 0.554521 0.361101 0.023 Uiso 1 1 calc R . . . .
C3 C 0.4154(5) 0.55815(17) 0.2104(5) 0.0189(12) Uani 1 1 d . . . . .
H3A H 0.500437 0.562924 0.176146 0.023 Uiso 1 1 calc R . . . .
H3B H 0.324650 0.556237 0.165503 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6726(6) 0.6357(2) 0.7940(5) 0.0276(14) Uani 1 1 d . . . . .
H4A H 0.731505 0.610386 0.799840 0.041 Uiso 1 1 calc GR . . . .
H4B H 0.610515 0.636071 0.854267 0.041 Uiso 1 1 calc GR . . . .
H4C H 0.735774 0.660159 0.800675 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.4340(6) 0.5904(2) 0.6597(5) 0.0263(14) Uani 1 1 d . . . . .
H5A H 0.366376 0.589176 0.590648 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.380105 0.593089 0.724522 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.491590 0.564804 0.666873 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.4415(6) 0.6842(2) 0.6601(5) 0.0271(14) Uani 1 1 d . . . . .
H6A H 0.500374 0.709228 0.654555 0.041 Uiso 1 1 calc GR . . . .
H6B H 0.400097 0.684556 0.731361 0.041 Uiso 1 1 calc GR . . . .
H6C H 0.363657 0.683716 0.597560 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.8655(6) 0.71834(19) 0.6648(5) 0.0255(13) Uani 1 1 d . . . . .
H7A H 0.778580 0.720368 0.702806 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.912020 0.745675 0.664626 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.932444 0.698309 0.704484 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.7065(5) 0.74520(17) 0.4502(5) 0.0198(12) Uani 1 1 d . . . . .
H8A H 0.672347 0.738569 0.371715 0.030 Uiso 1 1 calc GR . . . .
H8B H 0.767053 0.770173 0.453135 0.030 Uiso 1 1 calc GR . . . .
H8C H 0.623665 0.750223 0.491323 0.030 Uiso 1 1 calc GR . . . .
C9 C 0.9878(5) 0.69940(19) 0.4490(5) 0.0260(14) Uani 1 1 d . . . . .
H9A H 1.052856 0.678384 0.486325 0.039 Uiso 1 1 calc GR . . . .
H9B H 1.034067 0.726781 0.456825 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.966357 0.692490 0.369161 0.039 Uiso 1 1 calc GR . . . .
C10 C 1.0026(6) 0.5715(2) 0.4627(5) 0.0264(14) Uani 1 1 d . . . . .
H10A H 0.946124 0.556638 0.401071 0.040 Uiso 1 1 calc GR . . . .
H10B H 1.076501 0.552958 0.500101 0.040 Uiso 1 1 calc GR . . . .
H10C H 1.049078 0.595745 0.432693 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.8135(6) 0.54012(19) 0.6274(5) 0.0256(14) Uani 1 1 d . . . . .
H11A H 0.748584 0.546872 0.683219 0.038 Uiso 1 1 calc GR . . . .
H11B H 0.895970 0.524221 0.663247 0.038 Uiso 1 1 calc GR . . . .
H11C H 0.761544 0.523493 0.567048 0.038 Uiso 1 1 calc GR . . . .
C12 C 1.0088(6) 0.6120(2) 0.6828(5) 0.0266(14) Uani 1 1 d . . . . .
H12A H 1.057955 0.636003 0.654189 0.040 Uiso 1 1 calc GR . . . .
H12B H 1.080180 0.590926 0.710247 0.040 Uiso 1 1 calc GR . . . .
H12C H 0.955974 0.620970 0.744508 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.2652(6) 0.6190(2) -0.0457(6) 0.0315(16) Uani 1 1 d . . . . .
H13A H 0.366753 0.618804 -0.058865 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.203800 0.620128 -0.117891 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.243726 0.593602 -0.005553 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.0301(5) 0.6696(2) 0.0409(5) 0.0258(14) Uani 1 1 d . . . . .
H14A H -0.006326 0.644171 0.072591 0.039 Uiso 1 1 calc GR . . . .
H14B H -0.016322 0.673367 -0.036145 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.008374 0.693552 0.086627 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.2981(6) 0.7128(2) -0.0254(5) 0.0345(17) Uani 1 1 d . . . . .
H15A H 0.289779 0.736787 0.023917 0.052 Uiso 1 1 calc GR . . . .
H15B H 0.241060 0.717842 -0.098130 0.052 Uiso 1 1 calc GR . . . .
H15C H 0.399453 0.708734 -0.036310 0.052 Uiso 1 1 calc GR . . . .
C16 C 0.3117(5) 0.66188(18) 0.1901(5) 0.0153(11) Uani 1 1 d . . . . .
C17 C 0.4038(5) 0.69044(18) 0.2545(5) 0.0175(12) Uani 1 1 d . . . . .
H17 H 0.453574 0.712656 0.223775 0.021 Uiso 1 1 calc R . . . .
C18 C 0.4114(5) 0.68147(17) 0.3685(4) 0.0153(11) Uani 1 1 d . . . . .
H18 H 0.465975 0.696271 0.427619 0.018 Uiso 1 1 calc R . . . .
C19 C 0.3233(5) 0.64640(17) 0.3806(5) 0.0145(11) Uani 1 1 d . . . . .
H19 H 0.308742 0.632729 0.448533 0.017 Uiso 1 1 calc R . . . .
C20 C 0.2616(5) 0.63586(18) 0.2714(5) 0.0180(12) Uani 1 1 d . . . . .
H20 H 0.194340 0.613893 0.254692 0.022 Uiso 1 1 calc R . . . .
C21 C 0.7635(6) 0.49629(19) 0.2394(6) 0.0308(15) Uani 1 1 d . . . . .
H21A H 0.816689 0.501628 0.313494 0.046 Uiso 1 1 calc GR . . . .
H21B H 0.796161 0.469979 0.209806 0.046 Uiso 1 1 calc GR . . . .
H21C H 0.660096 0.494572 0.246066 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.9957(5) 0.54272(19) 0.1377(6) 0.0257(14) Uani 1 1 d . . . . .
H22A H 1.015928 0.563269 0.081304 0.039 Uiso 1 1 calc GR . . . .
H22B H 1.032385 0.515472 0.117960 0.039 Uiso 1 1 calc GR . . . .
H22C H 1.043133 0.551185 0.211561 0.039 Uiso 1 1 calc GR . . . .
C23 C 0.7073(6) 0.5259(2) -0.0002(5) 0.0327(16) Uani 1 1 d . . . . .
H23A H 0.602629 0.525036 0.000911 0.049 Uiso 1 1 calc GR . . . .
H23B H 0.741193 0.498581 -0.022262 0.049 Uiso 1 1 calc GR . . . .
H23C H 0.731133 0.546924 -0.054150 0.049 Uiso 1 1 calc GR . . . .
C24 C 0.7303(5) 0.59252(17) 0.1740(5) 0.0142(11) Uani 1 1 d . . . . .
C25 C 0.6264(5) 0.61388(19) 0.0965(5) 0.0180(12) Uani 1 1 d . . . . .
H25 H 0.564541 0.600859 0.038123 0.022 Uiso 1 1 calc R . . . .
C26 C 0.6290(5) 0.65624(18) 0.1191(5) 0.0193(12) Uani 1 1 d . . . . .
H26 H 0.573264 0.677053 0.077768 0.023 Uiso 1 1 calc R . . . .
C27 C 0.7296(5) 0.66259(17) 0.2146(5) 0.0165(11) Uani 1 1 d . . . . .
H27 H 0.750559 0.688475 0.251128 0.020 Uiso 1 1 calc R . . . .
C28 C 0.7934(5) 0.62440(16) 0.2466(5) 0.0168(12) Uani 1 1 d . . . . .
H28 H 0.867364 0.620339 0.307257 0.020 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 Si1 2.8708(15) . ?
Hf1 C1 2.555(5) . ?
Hf1 C2 2.501(5) . ?
Hf1 C3 2.426(5) . ?
Hf1 C16 2.526(5) . ?
Hf1 C17 2.482(5) . ?
Hf1 C18 2.489(5) . ?
Hf1 C19 2.503(5) . ?
Hf1 C20 2.524(5) . ?
Hf1 C24 2.584(5) . ?
Hf1 C25 2.503(6) . ?
Hf1 C26 2.500(5) . ?
Hf1 C27 2.483(5) . ?
Hf1 C28 2.553(5) . ?
Si1 Si2 2.378(2) . ?
Si1 Si3 2.379(2) . ?
Si1 Si4 2.381(2) . ?
Si2 C4 1.885(6) . ?
Si2 C5 1.890(6) . ?
Si2 C6 1.880(6) . ?
Si3 C7 1.883(6) . ?
Si3 C8 1.877(6) . ?
Si3 C9 1.888(5) . ?
Si4 C10 1.891(6) . ?
Si4 C11 1.876(6) . ?
Si4 C12 1.873(6) . ?
Si5 C13 1.865(6) . ?
Si5 C14 1.869(5) . ?
Si5 C15 1.863(7) . ?
Si5 C16 1.872(6) . ?
Si6 C21 1.860(6) . ?
Si6 C22 1.868(5) . ?
Si6 C23 1.860(6) . ?
Si6 C24 1.872(5) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.361(7) . ?
C2 H2 1.0000 . ?
C2 C3 1.402(8) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 1.421(7) . ?
C16 C20 1.407(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.413(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.408(8) . ?
C20 H20 0.9500 . ?
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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.436(7) . ?
C24 C28 1.426(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.406(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(7) . ?
C28 H28 0.9500 . ?

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
_geom_angle_publ_flag
C1 Hf1 Si1 68.22(12) . . ?
C1 Hf1 C24 87.72(17) . . ?
C2 Hf1 Si1 96.22(14) . . ?
C2 Hf1 C1 31.20(16) . . ?
C2 Hf1 C16 102.79(17) . . ?
C2 Hf1 C19 79.62(17) . . ?
C2 Hf1 C20 75.37(17) . . ?
C2 Hf1 C24 96.47(17) . . ?
C2 Hf1 C25 107.17(19) . . ?
C2 Hf1 C28 118.17(16) . . ?
C3 Hf1 Si1 127.00(14) . . ?
C3 Hf1 C1 58.78(18) . . ?
C3 Hf1 C2 33.01(19) . . ?
C3 Hf1 C16 89.02(17) . . ?
C3 Hf1 C17 121.76(18) . . ?
C3 Hf1 C18 126.85(17) . . ?
C3 Hf1 C19 95.75(18) . . ?
C3 Hf1 C20 75.02(18) . . ?
C3 Hf1 C24 79.94(17) . . ?
C3 Hf1 C25 77.88(19) . . ?
C3 Hf1 C26 106.81(19) . . ?
C3 Hf1 C27 130.31(18) . . ?
C3 Hf1 C28 110.92(17) . . ?
C16 Hf1 Si1 128.48(13) . . ?
C16 Hf1 C1 131.03(16) . . ?
C16 Hf1 C24 124.63(17) . . ?
C16 Hf1 C28 131.37(18) . . ?
C17 Hf1 Si1 99.90(13) . . ?
C17 Hf1 C1 143.64(17) . . ?
C17 Hf1 C2 127.75(16) . . ?
C17 Hf1 C16 32.96(17) . . ?
C17 Hf1 C18 32.49(17) . . ?
C17 Hf1 C19 54.03(17) . . ?
C17 Hf1 C20 52.77(17) . . ?
C17 Hf1 C24 128.62(17) . . ?
C17 Hf1 C25 101.51(18) . . ?
C17 Hf1 C26 74.45(17) . . ?
C17 Hf1 C27 82.10(17) . . ?
C17 Hf1 C28 114.02(16) . . ?
C18 Hf1 Si1 73.49(12) . . ?
C18 Hf1 C1 113.92(17) . . ?
C18 Hf1 C2 111.84(17) . . ?
C18 Hf1 C16 55.00(17) . . ?
C18 Hf1 C19 32.89(17) . . ?
C18 Hf1 C20 53.40(17) . . ?
C18 Hf1 C24 151.29(17) . . ?
C18 Hf1 C25 132.98(19) . . ?
C18 Hf1 C26 102.73(18) . . ?
C18 Hf1 C28 122.19(17) . . ?
C19 Hf1 Si1 82.73(13) . . ?
C19 Hf1 C1 89.81(17) . . ?
C19 Hf1 C16 55.13(17) . . ?
C19 Hf1 C20 32.52(17) . . ?
C19 Hf1 C24 175.68(17) . . ?
C19 Hf1 C28 151.81(18) . . ?
C20 Hf1 Si1 115.19(13) . . ?
C20 Hf1 C1 99.76(17) . . ?
C20 Hf1 C16 32.35(17) . . ?
C20 Hf1 C24 144.77(17) . . ?
C20 Hf1 C28 163.72(18) . . ?
C24 Hf1 Si1 99.61(12) . . ?
C25 Hf1 Si1 127.24(12) . . ?
C25 Hf1 C1 113.06(18) . . ?
C25 Hf1 C16 91.90(17) . . ?
C25 Hf1 C19 146.77(17) . . ?
C25 Hf1 C20 116.22(18) . . ?
C25 Hf1 C24 32.74(16) . . ?
C25 Hf1 C28 53.14(18) . . ?
C26 Hf1 Si1 115.45(14) . . ?
C26 Hf1 C1 141.91(17) . . ?
C26 Hf1 C2 138.6(2) . . ?
C26 Hf1 C16 78.64(16) . . ?
C26 Hf1 C19 128.02(18) . . ?
C26 Hf1 C20 110.52(18) . . ?
C26 Hf1 C24 54.24(17) . . ?
C26 Hf1 C25 32.21(18) . . ?
C26 Hf1 C28 53.54(17) . . ?
C27 Hf1 Si1 82.83(13) . . ?
C27 Hf1 C1 127.41(17) . . ?
C27 Hf1 C2 149.46(17) . . ?
C27 Hf1 C16 101.46(17) . . ?
C27 Hf1 C18 97.23(17) . . ?
C27 Hf1 C19 130.07(18) . . ?
C27 Hf1 C20 132.60(18) . . ?
C27 Hf1 C24 54.06(17) . . ?
C27 Hf1 C25 53.61(18) . . ?
C27 Hf1 C26 32.77(18) . . ?
C27 Hf1 C28 32.21(16) . . ?
C28 Hf1 Si1 74.10(14) . . ?
C28 Hf1 C1 96.15(17) . . ?
C28 Hf1 C24 32.23(16) . . ?
Si2 Si1 Hf1 116.58(6) . . ?
Si2 Si1 Si3 101.99(8) . . ?
Si2 Si1 Si4 99.33(8) . . ?
Si3 Si1 Hf1 114.51(7) . . ?
Si3 Si1 Si4 100.43(7) . . ?
Si4 Si1 Hf1 120.94(7) . . ?
C4 Si2 Si1 114.2(2) . . ?
C4 Si2 C5 103.8(3) . . ?
C5 Si2 Si1 113.5(2) . . ?
C6 Si2 Si1 113.7(2) . . ?
C6 Si2 C4 104.3(3) . . ?
C6 Si2 C5 106.4(3) . . ?
C7 Si3 Si1 115.0(2) . . ?
C7 Si3 C9 106.1(3) . . ?
C8 Si3 Si1 113.47(17) . . ?
C8 Si3 C7 103.0(3) . . ?
C8 Si3 C9 106.3(3) . . ?
C9 Si3 Si1 112.1(2) . . ?
C10 Si4 Si1 116.0(2) . . ?
C11 Si4 Si1 113.72(18) . . ?
C11 Si4 C10 104.5(3) . . ?
C12 Si4 Si1 113.9(2) . . ?
C12 Si4 C10 102.6(3) . . ?
C12 Si4 C11 104.8(3) . . ?
C13 Si5 C14 107.8(3) . . ?
C13 Si5 C16 113.8(3) . . ?
C14 Si5 C16 107.1(2) . . ?
C15 Si5 C13 109.2(3) . . ?
C15 Si5 C14 109.6(3) . . ?
C15 Si5 C16 109.4(3) . . ?
C21 Si6 C22 107.6(3) . . ?
C21 Si6 C23 108.1(3) . . ?
C21 Si6 C24 117.9(3) . . ?
C22 Si6 C24 108.0(2) . . ?
C23 Si6 C22 109.0(3) . . ?
C23 Si6 C24 106.1(3) . . ?
Hf1 C1 H1A 70.9 . . ?
Hf1 C1 H1B 129.2 . . ?
H1A C1 H1B 120.0 . . ?
C2 C1 Hf1 72.2(3) . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
Hf1 C2 H2 117.2 . . ?
C1 C2 Hf1 76.6(3) . . ?
C1 C2 H2 117.2 . . ?
C1 C2 C3 124.7(5) . . ?
C3 C2 Hf1 70.6(3) . . ?
C3 C2 H2 117.2 . . ?
Hf1 C3 H3A 70.1 . . ?
Hf1 C3 H3B 125.1 . . ?
C2 C3 Hf1 76.4(3) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si5 C13 H13A 109.5 . . ?
Si5 C13 H13B 109.5 . . ?
Si5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C14 H14A 109.5 . . ?
Si5 C14 H14B 109.5 . . ?
Si5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si5 C16 Hf1 131.2(3) . . ?
C17 C16 Hf1 71.8(3) . . ?
C17 C16 Si5 129.4(4) . . ?
C20 C16 Hf1 73.7(3) . . ?
C20 C16 Si5 124.7(4) . . ?
C20 C16 C17 103.8(5) . . ?
Hf1 C17 H17 117.9 . . ?
C16 C17 Hf1 75.2(3) . . ?
C16 C17 H17 124.6 . . ?
C18 C17 Hf1 74.0(3) . . ?
C18 C17 C16 110.9(5) . . ?
C18 C17 H17 124.6 . . ?
Hf1 C18 H18 118.2 . . ?
C17 C18 Hf1 73.5(3) . . ?
C17 C18 H18 126.1 . . ?
C17 C18 C19 107.7(5) . . ?
C19 C18 Hf1 74.1(3) . . ?
C19 C18 H18 126.1 . . ?
Hf1 C19 H19 117.7 . . ?
C18 C19 Hf1 73.0(3) . . ?
C18 C19 H19 127.0 . . ?
C20 C19 Hf1 74.5(3) . . ?
C20 C19 C18 106.0(5) . . ?
C20 C19 H19 127.0 . . ?
Hf1 C20 H20 120.5 . . ?
C16 C20 Hf1 73.9(3) . . ?
C16 C20 C19 111.6(5) . . ?
C16 C20 H20 124.2 . . ?
C19 C20 Hf1 73.0(3) . . ?
C19 C20 H20 124.2 . . ?
Si6 C21 H21A 109.5 . . ?
Si6 C21 H21B 109.5 . . ?
Si6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si6 C24 Hf1 135.9(3) . . ?
C25 C24 Hf1 70.6(3) . . ?
C25 C24 Si6 121.3(4) . . ?
C28 C24 Hf1 72.7(3) . . ?
C28 C24 Si6 131.1(4) . . ?
C28 C24 C25 104.5(5) . . ?
Hf1 C25 H25 116.5 . . ?
C24 C25 Hf1 76.7(3) . . ?
C24 C25 H25 124.8 . . ?
C26 C25 Hf1 73.8(3) . . ?
C26 C25 C24 110.4(5) . . ?
C26 C25 H25 124.8 . . ?
Hf1 C26 H26 118.6 . . ?
C25 C26 Hf1 74.0(3) . . ?
C25 C26 H26 126.4 . . ?
C25 C26 C27 107.2(5) . . ?
C27 C26 Hf1 73.0(3) . . ?
C27 C26 H26 126.4 . . ?
Hf1 C27 H27 115.5 . . ?
C26 C27 Hf1 74.3(3) . . ?
C26 C27 H27 125.7 . . ?
C28 C27 Hf1 76.6(3) . . ?
C28 C27 C26 108.5(5) . . ?
C28 C27 H27 125.7 . . ?
Hf1 C28 H28 120.1 . . ?
C24 C28 Hf1 75.1(3) . . ?
C24 C28 H28 125.3 . . ?
C27 C28 Hf1 71.2(3) . . ?
C27 C28 C24 109.4(5) . . ?
C27 C28 H28 125.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hf1 C1 C2 C3 54.4(5) . . . . ?
Hf1 C16 C17 C18 -66.1(4) . . . . ?
Hf1 C16 C20 C19 63.7(4) . . . . ?
Hf1 C17 C18 C19 -66.8(3) . . . . ?
Hf1 C18 C19 C20 -67.8(3) . . . . ?
Hf1 C19 C20 C16 -64.3(4) . . . . ?
Hf1 C24 C25 C26 66.8(4) . . . . ?
Hf1 C24 C28 C27 -63.4(4) . . . . ?
Hf1 C25 C26 C27 65.9(4) . . . . ?
Hf1 C26 C27 C28 69.6(4) . . . . ?
Hf1 C27 C28 C24 65.9(4) . . . . ?
Si5 C16 C17 Hf1 -128.9(4) . . . . ?
Si5 C16 C17 C18 165.0(4) . . . . ?
Si5 C16 C20 Hf1 129.3(4) . . . . ?
Si5 C16 C20 C19 -167.0(4) . . . . ?
Si6 C24 C25 Hf1 132.6(3) . . . . ?
Si6 C24 C25 C26 -160.6(4) . . . . ?
Si6 C24 C28 Hf1 -136.7(5) . . . . ?
Si6 C24 C28 C27 160.0(4) . . . . ?
C1 C2 C3 Hf1 -57.0(5) . . . . ?
C13 Si5 C16 Hf1 26.3(4) . . . . ?
C13 Si5 C16 C17 126.9(5) . . . . ?
C13 Si5 C16 C20 -72.5(5) . . . . ?
C14 Si5 C16 Hf1 145.3(3) . . . . ?
C14 Si5 C16 C17 -114.2(5) . . . . ?
C14 Si5 C16 C20 46.4(5) . . . . ?
C15 Si5 C16 Hf1 -96.1(4) . . . . ?
C15 Si5 C16 C17 4.5(5) . . . . ?
C15 Si5 C16 C20 165.1(5) . . . . ?
C16 C17 C18 Hf1 66.9(4) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C16 C20 Hf1 -66.0(3) . . . . ?
C17 C16 C20 C19 -2.3(6) . . . . ?
C17 C18 C19 Hf1 66.3(3) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 C19 C20 Hf1 66.7(3) . . . . ?
C18 C19 C20 C16 2.4(6) . . . . ?
C20 C16 C17 Hf1 67.4(3) . . . . ?
C20 C16 C17 C18 1.3(6) . . . . ?
C21 Si6 C24 Hf1 -25.3(5) . . . . ?
C21 Si6 C24 C25 -119.2(4) . . . . ?
C21 Si6 C24 C28 84.3(6) . . . . ?
C22 Si6 C24 Hf1 -147.3(4) . . . . ?
C22 Si6 C24 C25 118.8(4) . . . . ?
C22 Si6 C24 C28 -37.8(6) . . . . ?
C23 Si6 C24 Hf1 96.0(4) . . . . ?
C23 Si6 C24 C25 2.1(5) . . . . ?
C23 Si6 C24 C28 -154.5(5) . . . . ?
C24 C25 C26 Hf1 -68.7(4) . . . . ?
C24 C25 C26 C27 -2.7(6) . . . . ?
C25 C24 C28 Hf1 63.9(3) . . . . ?
C25 C24 C28 C27 0.5(6) . . . . ?
C25 C26 C27 Hf1 -66.6(4) . . . . ?
C25 C26 C27 C28 3.0(6) . . . . ?
C26 C27 C28 Hf1 -68.1(4) . . . . ?
C26 C27 C28 C24 -2.2(6) . . . . ?
C28 C24 C25 Hf1 -65.4(4) . . . . ?
C28 C24 C25 C26 1.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.101
_oxdiff_exptl_absorpt_empirical_full_min 0.223
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
