# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_030ZRT15
_database_code_depnum_ccdc_archive 'CCDC 1848863'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT094_030ZRT15            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       8.13 Report
RESPONSE:  Highest peak    5.96  at  0.0026  0.2396  0.1174  [  1.02 A from ZR1 ]
 Deepest hole   -0.73  at  0.0418  0.3411  0.0902  [  0.77 A from ZR1 ]
Absorption correction (empirical multi-scan and numerical based on 
face-indexing) has been applied (see _exptl_absorpt_process_details 
for more information)
No clear twin law could be identified; >95% reflections were 
assigned to a single domain.
The largest residual electron density is close to the heavy atom (Zr1) 
and is not at a distance close enough for an atom to have been incorrectly 
missed from the model or in an appropriate position for positional disorder.
;

_vrf_PLAT971_030ZRT15            
;
PROBLEM: Check Calcd Resid. Dens.  0.91A   From Zr1             5.64 eA-3  
RESPONSE: Highest peak    5.96  at  0.0026  0.2396  0.1174  [  1.02 A from ZR1 ]
 Deepest hole   -0.73  at  0.0418  0.3411  0.0902  [  0.77 A from ZR1 ]
Absorption correction (empirical multi-scan and numerical based on 
face-indexing) has been applied (see _exptl_absorpt_process_details 
for more information)
No clear twin law could be identified; >95% reflections were 
assigned to a single domain.
The largest residual electron density is close to the heavy atom (Zr1) 
and is not at a distance close enough for an atom to have been incorrectly 
missed from the model or in an appropriate position for positional disorder.
;

_vrf_PLAT097_030ZRT15            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.96 eA-3  
RESPONSE:  Highest peak    5.96  at  0.0026  0.2396  0.1174  [  1.02 A from ZR1 ]
 Deepest hole   -0.73  at  0.0418  0.3411  0.0902  [  0.77 A from ZR1 ]
Absorption correction (empirical multi-scan and numerical based on 
face-indexing) has been applied (see _exptl_absorpt_process_details 
for more information)
No clear twin law could be identified; >95% reflections were 
assigned to a single domain.
The largest residual electron density is close to the heavy atom (Zr1) 
and is not at a distance close enough for an atom to have been incorrectly 
missed from the model or in an appropriate position for positional disorder.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H28 Cl2 Si Zr'
_chemical_formula_sum            'C22 H28 Cl2 Si Zr'
_chemical_formula_weight         482.65

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'
Si Si 0.2541 0.3302 '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'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.5098(3)
_cell_length_b                   10.3095(2)
_cell_length_c                   27.3980(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.491(2)
_cell_angle_gamma                90
_cell_volume                     4241.52(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7258
_cell_measurement_theta_min      4.5750
_cell_measurement_theta_max      75.7050

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             1984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.123
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    7.119
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 4 1 0.0535
-7 -4 -1 0.0638
0 5 -6 0.0198
-1 -5 6 0.0236
0 -8 -8 0.0180
0 8 8 0.0180
0 8 0 0.0151
4 5 8 0.0383
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
6.9987 3.5090 1.0257 0.3484 -0.8660 0.4834
-6.9976 -4.0079 -1.0244 -0.3892 0.8702 -0.4423
-0.0055 4.9704 -6.0143 0.1579 -0.3402 -0.9017
-0.9945 -5.4712 6.0107 -0.2018 0.4711 0.8443
0.0214 -7.5101 -7.9835 -0.9453 -0.3345 -0.0378
-0.0214 7.5101 7.9835 0.9453 0.3345 0.0378
-0.0172 8.4824 -0.0213 0.6936 -0.0715 -0.6987
3.9884 4.5238 8.0106 0.7126 -0.1467 0.6782
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (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_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            17499
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.332
_diffrn_reflns_theta_max         74.479
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4332
_reflns_number_gt                3755
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
SUPERFLIP. Palatinus, L.; Chapuis, G. 
J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0903P)²+41.5989P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4332
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1514
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1475(3) 0.2065(5) 0.12831(18) 0.0261(10) Uani 1 1 d . . . . .
C2 C 0.1672(3) 0.3195(5) 0.10239(19) 0.0275(10) Uani 1 1 d . . . . .
C3 C 0.1666(3) 0.4320(5) 0.13181(19) 0.0299(10) Uani 1 1 d . . . . .
C4 C 0.1399(3) 0.4674(5) 0.22106(19) 0.0259(10) Uani 1 1 d . . . . .
C5 C 0.1321(3) 0.4004(5) 0.26314(18) 0.0274(10) Uani 1 1 d . . . . .
C6 C 0.1256(3) 0.2613(5) 0.26283(18) 0.0260(10) Uani 1 1 d . . . . .
C7 C 0.1314(3) 0.1883(5) 0.22208(19) 0.0261(10) Uani 1 1 d . . . . .
C8 C 0.1405(3) 0.2531(5) 0.17780(18) 0.0235(9) Uani 1 1 d . . . . .
C9 C 0.1474(3) 0.3932(5) 0.17802(18) 0.0250(9) Uani 1 1 d . . . . .
C10 C 0.1964(5) 0.3222(6) 0.0542(2) 0.0424(14) Uani 1 1 d . . . . .
H10A H 0.1717 0.3991 0.0346 0.064 Uiso 1 1 calc R U . . .
H10B H 0.1750 0.2440 0.0345 0.064 Uiso 1 1 calc R U . . .
H10C H 0.2616 0.3252 0.0619 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1970(4) 0.5629(6) 0.1185(2) 0.0403(13) Uani 1 1 d . . . . .
H11A H 0.2236 0.5541 0.0897 0.060 Uiso 1 1 calc R U . . .
H11B H 0.2413 0.5980 0.1474 0.060 Uiso 1 1 calc R U . . .
H11C H 0.1458 0.6217 0.1095 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1400(4) 0.6140(5) 0.2190(2) 0.0395(13) Uani 1 1 d . . . . .
H12A H 0.1139 0.6488 0.2453 0.059 Uiso 1 1 calc R U . . .
H12B H 0.1050 0.6429 0.1859 0.059 Uiso 1 1 calc R U . . .
H12C H 0.2014 0.6452 0.2244 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1337(4) 0.4730(6) 0.3111(2) 0.0399(13) Uani 1 1 d . . . . .
H13A H 0.1739 0.5475 0.3141 0.060 Uiso 1 1 calc R U . . .
H13B H 0.1548 0.4152 0.3401 0.060 Uiso 1 1 calc R U . . .
H13C H 0.0736 0.5033 0.3104 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1104(4) 0.1955(6) 0.3098(2) 0.0360(12) Uani 1 1 d . . . . .
H14A H 0.0935 0.1048 0.3021 0.054 Uiso 1 1 calc R U . . .
H14B H 0.0626 0.2403 0.3206 0.054 Uiso 1 1 calc R U . . .
H14C H 0.1653 0.1990 0.3368 0.054 Uiso 1 1 calc R U . . .
C15 C 0.1348(4) 0.0419(5) 0.2253(2) 0.0308(11) Uani 1 1 d . . . . .
H15A H 0.1709 0.0156 0.2585 0.046 Uiso 1 1 calc R U . . .
H15B H 0.1615 0.0076 0.1991 0.046 Uiso 1 1 calc R U . . .
H15C H 0.0743 0.0076 0.2203 0.046 Uiso 1 1 calc R U . . .
C16 C 0.1799(4) 0.0034(8) 0.0494(3) 0.0509(17) Uani 1 1 d . . . . .
H16A H 0.2404 0.0349 0.0642 0.076 Uiso 1 1 calc R U . . .
H16B H 0.1583 0.0388 0.0154 0.076 Uiso 1 1 calc R U . . .
H16C H 0.1803 -0.0916 0.0478 0.076 Uiso 1 1 calc R U . . .
C17 C 0.0739(5) -0.0947(6) 0.1178(2) 0.0466(16) Uani 1 1 d . . . . .
H17A H 0.0487 -0.1572 0.0910 0.070 Uiso 1 1 calc R U . . .
H17B H 0.0295 -0.0744 0.1366 0.070 Uiso 1 1 calc R U . . .
H17C H 0.1269 -0.1322 0.1407 0.070 Uiso 1 1 calc R U . . .
C18 C -0.0021(3) 0.1344(5) 0.05426(18) 0.0266(10) Uani 1 1 d . . . . .
C19 C -0.0137(4) 0.2428(5) 0.02029(18) 0.0338(11) Uani 1 1 d . . . . .
H19 H 0.0271 0.2694 0.0016 0.041 Uiso 1 1 calc R U . . .
C20 C -0.0953(4) 0.3029(6) 0.0193(2) 0.0393(13) Uani 1 1 d . . . . .
H20 H -0.1192 0.3757 -0.0008 0.047 Uiso 1 1 calc R U . . .
C21 C -0.1356(4) 0.2387(6) 0.0525(2) 0.0390(13) Uani 1 1 d . . . . .
H21 H -0.1910 0.2604 0.0593 0.047 Uiso 1 1 calc R U . . .
C22 C -0.0788(3) 0.1351(5) 0.0742(2) 0.0296(10) Uani 1 1 d . . . . .
H22 H -0.0900 0.0754 0.0983 0.036 Uiso 1 1 calc R U . . .
Si1 Si 0.10525(9) 0.05672(13) 0.08923(5) 0.0286(3) Uani 1 1 d . . . . .
Cl1 Cl -0.02600(9) 0.55851(12) 0.08201(5) 0.0350(3) Uani 1 1 d . . . . .
Cl2 Cl -0.07153(8) 0.32083(12) 0.17248(5) 0.0297(3) Uani 1 1 d . . . . .
Zr1 Zr 0.00901(3) 0.33298(4) 0.10676(2) 0.02259(16) Uani 1 1 d . . . . .


_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
C1 C2 1.437(7) . ?
C1 C8 1.468(7) . ?
C1 Si1 1.900(5) . ?
C1 Zr1 2.455(5) . ?
C2 C3 1.414(8) . ?
C2 C10 1.500(7) . ?
C2 Zr1 2.490(5) . ?
C3 C9 1.429(7) . ?
C3 C11 1.504(7) . ?
C3 Zr1 2.579(5) . ?
C4 C5 1.375(7) . ?
C4 C9 1.434(7) . ?
C4 C12 1.512(7) . ?
C5 C6 1.438(7) . ?
C5 C13 1.508(7) . ?
C6 C7 1.367(7) . ?
C6 C14 1.524(7) . ?
C7 C8 1.422(7) . ?
C7 C15 1.512(7) . ?
C8 C9 1.448(7) . ?
C8 Zr1 2.576(4) . ?
C9 Zr1 2.590(5) . ?
C16 Si1 1.861(6) . ?
C17 Si1 1.864(6) . ?
C18 C22 1.428(7) . ?
C18 C19 1.437(7) . ?
C18 Si1 1.880(5) . ?
C18 Zr1 2.483(5) . ?
C19 C20 1.403(9) . ?
C19 Zr1 2.487(5) . ?
C20 C21 1.393(9) . ?
C20 Zr1 2.552(5) . ?
C21 C22 1.418(8) . ?
C21 Zr1 2.553(5) . ?
C22 Zr1 2.491(5) . ?
Cl1 Zr1 2.4447(12) . ?
Cl2 Zr1 2.4380(12) . ?

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
C2 C1 C8 105.4(4) . . ?
C2 C1 Si1 117.8(4) . . ?
C8 C1 Si1 133.8(4) . . ?
C2 C1 Zr1 74.5(3) . . ?
C8 C1 Zr1 77.6(3) . . ?
Si1 C1 Zr1 98.0(2) . . ?
C3 C2 C1 110.6(4) . . ?
C3 C2 C10 122.2(5) . . ?
C1 C2 C10 126.8(5) . . ?
C3 C2 Zr1 77.3(3) . . ?
C1 C2 Zr1 71.8(3) . . ?
C10 C2 Zr1 124.0(4) . . ?
C2 C3 C9 107.9(5) . . ?
C2 C3 C11 123.4(5) . . ?
C9 C3 C11 127.9(5) . . ?
C2 C3 Zr1 70.4(3) . . ?
C9 C3 Zr1 74.4(3) . . ?
C11 C3 Zr1 128.6(4) . . ?
C5 C4 C9 117.6(4) . . ?
C5 C4 C12 122.3(5) . . ?
C9 C4 C12 120.0(5) . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 C13 119.8(5) . . ?
C6 C5 C13 119.1(5) . . ?
C7 C6 C5 122.3(5) . . ?
C7 C6 C14 120.0(5) . . ?
C5 C6 C14 117.7(5) . . ?
C6 C7 C8 118.6(5) . . ?
C6 C7 C15 120.7(5) . . ?
C8 C7 C15 120.5(5) . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 C1 132.9(5) . . ?
C9 C8 C1 107.9(4) . . ?
C7 C8 Zr1 124.4(3) . . ?
C9 C8 Zr1 74.2(3) . . ?
C1 C8 Zr1 68.5(3) . . ?
C3 C9 C4 131.1(5) . . ?
C3 C9 C8 107.9(4) . . ?
C4 C9 C8 120.9(4) . . ?
C3 C9 Zr1 73.5(3) . . ?
C4 C9 Zr1 121.7(3) . . ?
C8 C9 Zr1 73.2(3) . . ?
C22 C18 C19 105.2(5) . . ?
C22 C18 Si1 121.6(4) . . ?
C19 C18 Si1 127.8(4) . . ?
C22 C18 Zr1 73.6(3) . . ?
C19 C18 Zr1 73.3(3) . . ?
Si1 C18 Zr1 97.58(19) . . ?
C20 C19 C18 108.8(5) . . ?
C20 C19 Zr1 76.4(3) . . ?
C18 C19 Zr1 73.1(3) . . ?
C21 C20 C19 109.2(5) . . ?
C21 C20 Zr1 74.2(3) . . ?
C19 C20 Zr1 71.3(3) . . ?
C20 C21 C22 107.3(5) . . ?
C20 C21 Zr1 74.1(3) . . ?
C22 C21 Zr1 71.3(3) . . ?
C21 C22 C18 109.4(5) . . ?
C21 C22 Zr1 76.1(3) . . ?
C18 C22 Zr1 73.0(3) . . ?
C16 Si1 C17 105.3(4) . . ?
C16 Si1 C18 115.4(3) . . ?
C17 Si1 C18 106.2(3) . . ?
C16 Si1 C1 113.1(3) . . ?
C17 Si1 C1 122.3(3) . . ?
C18 Si1 C1 94.4(2) . . ?
Cl2 Zr1 Cl1 97.73(5) . . ?
Cl2 Zr1 C1 111.97(12) . . ?
Cl1 Zr1 C1 133.80(13) . . ?
Cl2 Zr1 C18 114.29(12) . . ?
Cl1 Zr1 C18 130.17(12) . . ?
C1 Zr1 C18 68.35(17) . . ?
Cl2 Zr1 C19 135.05(14) . . ?
Cl1 Zr1 C19 97.04(13) . . ?
C1 Zr1 C19 86.42(18) . . ?
C18 Zr1 C19 33.61(17) . . ?
Cl2 Zr1 C2 136.53(12) . . ?
Cl1 Zr1 C2 101.11(13) . . ?
C1 Zr1 C2 33.78(17) . . ?
C18 Zr1 C2 81.53(17) . . ?
C19 Zr1 C2 80.79(18) . . ?
Cl2 Zr1 C22 83.50(13) . . ?
Cl1 Zr1 C22 128.03(13) . . ?
C1 Zr1 C22 91.04(17) . . ?
C18 Zr1 C22 33.38(17) . . ?
C19 Zr1 C22 54.44(18) . . ?
C2 Zr1 C22 113.23(17) . . ?
Cl2 Zr1 C20 111.44(16) . . ?
Cl1 Zr1 C20 79.08(14) . . ?
C1 Zr1 C20 118.16(18) . . ?
C18 Zr1 C20 54.56(17) . . ?
C19 Zr1 C20 32.3(2) . . ?
C2 Zr1 C20 110.4(2) . . ?
C22 Zr1 C20 53.35(18) . . ?
Cl2 Zr1 C21 82.67(15) . . ?
Cl1 Zr1 C21 95.66(14) . . ?
C1 Zr1 C21 121.75(18) . . ?
C18 Zr1 C21 54.93(17) . . ?
C19 Zr1 C21 53.7(2) . . ?
C2 Zr1 C21 133.14(18) . . ?
C22 Zr1 C21 32.62(18) . . ?
C20 Zr1 C21 31.7(2) . . ?
Cl2 Zr1 C8 83.14(11) . . ?
Cl1 Zr1 C8 126.33(11) . . ?
C1 Zr1 C8 33.82(15) . . ?
C18 Zr1 C8 95.81(15) . . ?
C19 Zr1 C8 119.80(17) . . ?
C2 Zr1 C8 54.23(16) . . ?
C22 Zr1 C8 105.49(16) . . ?
C20 Zr1 C8 150.02(17) . . ?
C21 Zr1 C8 137.08(18) . . ?
Cl2 Zr1 C3 116.77(12) . . ?
Cl1 Zr1 C3 80.05(12) . . ?
C1 Zr1 C3 55.42(17) . . ?
C18 Zr1 C3 113.86(17) . . ?
C19 Zr1 C3 107.50(18) . . ?
C2 Zr1 C3 32.33(17) . . ?
C22 Zr1 C3 144.75(17) . . ?
C20 Zr1 C3 129.34(19) . . ?
C21 Zr1 C3 160.41(19) . . ?
C8 Zr1 C3 53.64(15) . . ?
Cl2 Zr1 C9 86.36(11) . . ?
Cl1 Zr1 C9 93.77(11) . . ?
C1 Zr1 C9 55.67(16) . . ?
C18 Zr1 C9 123.97(16) . . ?
C19 Zr1 C9 134.52(18) . . ?
C2 Zr1 C9 53.77(16) . . ?
C22 Zr1 C9 137.90(17) . . ?
C20 Zr1 C9 161.43(19) . . ?
C21 Zr1 C9 166.39(19) . . ?
C8 Zr1 C9 32.56(15) . . ?
C3 Zr1 C9 32.09(16) . . ?

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
C8 C1 C2 C3 -3.9(5) . . . . ?
Si1 C1 C2 C3 159.2(4) . . . . ?
Zr1 C1 C2 C3 68.2(4) . . . . ?
C8 C1 C2 C10 168.6(5) . . . . ?
Si1 C1 C2 C10 -28.4(7) . . . . ?
Zr1 C1 C2 C10 -119.3(5) . . . . ?
C8 C1 C2 Zr1 -72.1(3) . . . . ?
Si1 C1 C2 Zr1 90.9(3) . . . . ?
C1 C2 C3 C9 0.7(6) . . . . ?
C10 C2 C3 C9 -172.2(5) . . . . ?
Zr1 C2 C3 C9 65.4(4) . . . . ?
C1 C2 C3 C11 171.3(5) . . . . ?
C10 C2 C3 C11 -1.5(8) . . . . ?
Zr1 C2 C3 C11 -123.9(5) . . . . ?
C1 C2 C3 Zr1 -64.7(3) . . . . ?
C10 C2 C3 Zr1 122.4(5) . . . . ?
C9 C4 C5 C6 -4.2(7) . . . . ?
C12 C4 C5 C6 175.4(5) . . . . ?
C9 C4 C5 C13 173.6(5) . . . . ?
C12 C4 C5 C13 -6.8(8) . . . . ?
C4 C5 C6 C7 3.5(7) . . . . ?
C13 C5 C6 C7 -174.3(5) . . . . ?
C4 C5 C6 C14 -175.7(5) . . . . ?
C13 C5 C6 C14 6.6(7) . . . . ?
C5 C6 C7 C8 -2.6(7) . . . . ?
C14 C6 C7 C8 176.5(4) . . . . ?
C5 C6 C7 C15 172.9(5) . . . . ?
C14 C6 C7 C15 -8.0(7) . . . . ?
C6 C7 C8 C9 2.8(7) . . . . ?
C15 C7 C8 C9 -172.8(4) . . . . ?
C6 C7 C8 C1 -179.3(5) . . . . ?
C15 C7 C8 C1 5.1(8) . . . . ?
C6 C7 C8 Zr1 -87.6(5) . . . . ?
C15 C7 C8 Zr1 96.9(5) . . . . ?
C2 C1 C8 C7 -172.5(5) . . . . ?
Si1 C1 C8 C7 28.4(8) . . . . ?
Zr1 C1 C8 C7 117.7(5) . . . . ?
C2 C1 C8 C9 5.6(5) . . . . ?
Si1 C1 C8 C9 -153.5(4) . . . . ?
Zr1 C1 C8 C9 -64.3(3) . . . . ?
C2 C1 C8 Zr1 69.8(3) . . . . ?
Si1 C1 C8 Zr1 -89.3(4) . . . . ?
C2 C3 C9 C4 179.2(5) . . . . ?
C11 C3 C9 C4 9.1(9) . . . . ?
Zr1 C3 C9 C4 -118.0(5) . . . . ?
C2 C3 C9 C8 2.9(5) . . . . ?
C11 C3 C9 C8 -167.2(5) . . . . ?
Zr1 C3 C9 C8 65.7(3) . . . . ?
C2 C3 C9 Zr1 -62.8(3) . . . . ?
C11 C3 C9 Zr1 127.1(6) . . . . ?
C5 C4 C9 C3 -171.6(5) . . . . ?
C12 C4 C9 C3 8.8(8) . . . . ?
C5 C4 C9 C8 4.4(7) . . . . ?
C12 C4 C9 C8 -175.2(5) . . . . ?
C5 C4 C9 Zr1 92.9(5) . . . . ?
C12 C4 C9 Zr1 -86.7(5) . . . . ?
C7 C8 C9 C3 173.1(4) . . . . ?
C1 C8 C9 C3 -5.3(5) . . . . ?
Zr1 C8 C9 C3 -65.9(3) . . . . ?
C7 C8 C9 C4 -3.7(7) . . . . ?
C1 C8 C9 C4 177.9(4) . . . . ?
Zr1 C8 C9 C4 117.3(4) . . . . ?
C7 C8 C9 Zr1 -121.0(4) . . . . ?
C1 C8 C9 Zr1 60.6(3) . . . . ?
C22 C18 C19 C20 -1.5(6) . . . . ?
Si1 C18 C19 C20 -155.4(4) . . . . ?
Zr1 C18 C19 C20 -68.7(4) . . . . ?
C22 C18 C19 Zr1 67.2(3) . . . . ?
Si1 C18 C19 Zr1 -86.7(4) . . . . ?
C18 C19 C20 C21 1.5(6) . . . . ?
Zr1 C19 C20 C21 -65.0(4) . . . . ?
C18 C19 C20 Zr1 66.5(3) . . . . ?
C19 C20 C21 C22 -0.8(6) . . . . ?
Zr1 C20 C21 C22 -64.0(4) . . . . ?
C19 C20 C21 Zr1 63.2(4) . . . . ?
C20 C21 C22 C18 -0.1(6) . . . . ?
Zr1 C21 C22 C18 -66.0(3) . . . . ?
C20 C21 C22 Zr1 65.9(4) . . . . ?
C19 C18 C22 C21 1.0(6) . . . . ?
Si1 C18 C22 C21 156.9(4) . . . . ?
Zr1 C18 C22 C21 68.0(4) . . . . ?
C19 C18 C22 Zr1 -67.0(3) . . . . ?
Si1 C18 C22 Zr1 88.9(3) . . . . ?
C22 C18 Si1 C16 155.7(4) . . . . ?
C19 C18 Si1 C16 -54.2(6) . . . . ?
Zr1 C18 Si1 C16 -129.0(3) . . . . ?
C22 C18 Si1 C17 39.4(5) . . . . ?
C19 C18 Si1 C17 -170.5(5) . . . . ?
Zr1 C18 Si1 C17 114.7(3) . . . . ?
C22 C18 Si1 C1 -86.1(4) . . . . ?
C19 C18 Si1 C1 64.0(5) . . . . ?
Zr1 C18 Si1 C1 -10.7(2) . . . . ?
C2 C1 Si1 C16 54.3(5) . . . . ?
C8 C1 Si1 C16 -148.6(5) . . . . ?
Zr1 C1 Si1 C16 130.9(3) . . . . ?
C2 C1 Si1 C17 -178.1(4) . . . . ?
C8 C1 Si1 C17 -21.0(6) . . . . ?
Zr1 C1 Si1 C17 -101.5(3) . . . . ?
C2 C1 Si1 C18 -65.7(4) . . . . ?
C8 C1 Si1 C18 91.4(5) . . . . ?
Zr1 C1 Si1 C18 10.9(2) . . . . ?

_refine_diff_density_max         5.959
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.157

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_069ZRT16
_database_code_depnum_ccdc_archive 'CCDC 1848864'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_vrf_PLAT412_069ZRT16            
;
PROBLEM: Short Intra XH3 .. XHn     H12C   ..  H13A    ..       1.88 Ang.  
RESPONSE: H12C and H13A are H atoms on adjacent methyl groups, respectively, on 
one of the indenyl ligands. The steric crowding in this ligand system makes 
these interactions common. The H atoms have been placed in calculated 
positions based on residual electron density, using HFIX 137.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H30 Cl2 Si Zr'
_chemical_formula_sum            'C23 H30 Cl2 Si Zr'
_chemical_formula_weight         496.68

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'
Si Si 0.2541 0.3302 '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'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   11.6046(2)
_cell_length_b                   12.6961(2)
_cell_length_c                   15.1843(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.825(2)
_cell_angle_gamma                90
_cell_volume                     2204.34(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12541
_cell_measurement_theta_min      4.4110
_cell_measurement_theta_max      76.1530

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    6.866
_shelx_estimated_absorpt_T_min   0.381
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_T_min  0.55722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            26231
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.448
_diffrn_reflns_theta_max         74.480
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4501
_reflns_number_gt                4090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
;
SUPERFLIP. 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+2.0614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4501
_refine_ls_number_parameters     291
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6201(2) 0.5887(2) 0.94963(17) 0.0312(5) Uani 1 1 d . . . . .
C2 C 0.6719(3) 0.5247(2) 1.02411(19) 0.0355(6) Uani 1 1 d . . . . .
C3 C 0.6547(3) 0.5707(2) 1.10559(19) 0.0360(6) Uani 1 1 d . . . . .
C4 C 0.5361(3) 0.7356(3) 1.14061(19) 0.0375(6) Uani 1 1 d . . . . .
C5 C 0.4698(3) 0.8171(3) 1.1010(2) 0.0413(7) Uani 1 1 d . . . . .
C6 C 0.4459(3) 0.8289(3) 1.0056(2) 0.0403(6) Uani 1 1 d . . . . .
C7 C 0.4884(2) 0.7584(3) 0.95035(19) 0.0370(6) Uani 1 1 d . . . . .
C8 C 0.5626(2) 0.6745(2) 0.98915(17) 0.0306(5) Uani 1 1 d . . . . .
C9 C 0.5842(2) 0.6624(2) 1.08435(17) 0.0318(5) Uani 1 1 d . . . . .
C10 C 0.7352(3) 0.4218(3) 1.0196(3) 0.0506(8) Uani 1 1 d . . . . .
H10A H 0.8087 0.4344 0.9978 0.076 Uiso 1 1 calc R U . . .
H10B H 0.6861 0.3738 0.9787 0.076 Uiso 1 1 calc R U . . .
H10C H 0.7518 0.3903 1.0793 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6957(4) 0.5225(3) 1.1956(2) 0.0571(9) Uani 1 1 d . . . . .
H11A H 0.6286 0.4934 1.2188 0.086 Uiso 1 1 calc R U . . .
H11B H 0.7337 0.5765 1.2368 0.086 Uiso 1 1 calc R U . . .
H11C H 0.7516 0.4660 1.1902 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5626(4) 0.7238(4) 1.2412(2) 0.0574(9) Uani 1 1 d . . . . .
H12A H 0.6408 0.7517 1.2637 0.086 Uiso 1 1 calc R U . . .
H12B H 0.5596 0.6491 1.2569 0.086 Uiso 1 1 calc R U . . .
H12C H 0.5045 0.7629 1.2680 0.086 Uiso 1 1 calc R U . . .
C13 C 0.4193(4) 0.8973(4) 1.1575(3) 0.0628(10) Uani 1 1 d . . . . .
H13A H 0.3975 0.8624 1.2098 0.094 Uiso 1 1 calc R U . . .
H13B H 0.3499 0.9298 1.1220 0.094 Uiso 1 1 calc R U . . .
H13C H 0.4778 0.9518 1.1772 0.094 Uiso 1 1 calc R U . . .
C14 C 0.3686(3) 0.9190(3) 0.9658(3) 0.0591(9) Uani 1 1 d . . . . .
H14A H 0.3812 0.9322 0.9046 0.089 Uiso 1 1 calc R U . . .
H14B H 0.3881 0.9825 1.0020 0.089 Uiso 1 1 calc R U . . .
H14C H 0.2864 0.9007 0.9651 0.089 Uiso 1 1 calc R U . . .
C15 C 0.4456(3) 0.7605(4) 0.8507(2) 0.0553(9) Uani 1 1 d . . . . .
H15A H 0.3646 0.7856 0.8387 0.083 Uiso 1 1 calc R U . . .
H15B H 0.4494 0.6893 0.8264 0.083 Uiso 1 1 calc R U . . .
H15C H 0.4951 0.8078 0.8224 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7367(4) 0.4503(3) 0.8154(3) 0.0619(10) Uani 1 1 d . . . . .
H16A H 0.7549 0.4497 0.7547 0.093 Uiso 1 1 calc R U . . .
H16B H 0.6792 0.3952 0.8209 0.093 Uiso 1 1 calc R U . . .
H16C H 0.8082 0.4372 0.8585 0.093 Uiso 1 1 calc R U . . .
C17 C 0.5864(4) 0.6207(5) 0.7293(2) 0.0761(15) Uani 1 1 d . . . . .
H17A H 0.5688 0.6961 0.7303 0.114 Uiso 1 1 calc R U . . .
H17B H 0.5132 0.5805 0.7192 0.114 Uiso 1 1 calc R U . . .
H17C H 0.6304 0.6061 0.6810 0.114 Uiso 1 1 calc R U . . .
C18 C 0.7852(7) 0.6846(7) 0.8708(7) 0.045(3) Uani 0.590(10) 1 d G U P A 1
C19 C 0.9038(7) 0.6711(6) 0.9117(7) 0.045(2) Uani 0.590(10) 1 d G U P A 1
H19 H 0.9475 0.6076 0.9135 0.053 Uiso 0.590(10) 1 calc R U P A 1
C20 C 0.9455(5) 0.7691(7) 0.9494(5) 0.045(2) Uani 0.590(10) 1 d G . P A 1
C21 C 0.8528(7) 0.8432(6) 0.9318(5) 0.051(2) Uani 0.590(10) 1 d G . P A 1
H21 H 0.8564 0.9150 0.9494 0.061 Uiso 0.590(10) 1 calc R U P A 1
C22 C 0.7537(6) 0.7909(8) 0.8833(6) 0.045(2) Uani 0.590(10) 1 d G U P A 1
H22 H 0.6793 0.8217 0.8627 0.055 Uiso 0.590(10) 1 calc R U P A 1
C23 C 1.0675(6) 0.7901(6) 0.9947(5) 0.059(2) Uani 0.590(10) 1 d . . P A 1
H23A H 1.1194 0.7919 0.9501 0.088 Uiso 0.590(10) 1 calc R U P A 1
H23B H 1.0928 0.7342 1.0382 0.088 Uiso 0.590(10) 1 calc R U P A 1
H23C H 1.0706 0.8581 1.0255 0.088 Uiso 0.590(10) 1 calc R U P A 1
C18A C 0.8079(11) 0.6732(10) 0.8749(10) 0.040(4) Uani 0.410(10) 1 d G . P A 2
C19A C 0.9168(13) 0.6401(7) 0.9245(10) 0.044(3) Uani 0.410(10) 1 d G . P A 2
H19D H 0.9469 0.5704 0.9275 0.052 Uiso 0.410(10) 1 calc R U P A 2
C20A C 0.9728(8) 0.7296(9) 0.9688(7) 0.042(3) Uani 0.410(10) 1 d G . P A 2
H20D H 1.0469 0.7303 1.0067 0.050 Uiso 0.410(10) 1 calc R U P A 2
C21A C 0.8985(10) 0.8180(7) 0.9466(6) 0.037(3) Uani 0.410(10) 1 d G . P A 2
C22A C 0.7965(8) 0.7831(10) 0.8886(8) 0.038(3) Uani 0.410(10) 1 d G . P A 2
H22D H 0.7321 0.8258 0.8633 0.046 Uiso 0.410(10) 1 calc R U P A 2
C23A C 0.9274(10) 0.9285(7) 0.9686(7) 0.059(3) Uani 0.410(10) 1 d . . P A 2
H23D H 0.9777 0.9558 0.9281 0.088 Uiso 0.410(10) 1 calc R U P A 2
H23E H 0.9685 0.9334 1.0304 0.088 Uiso 0.410(10) 1 calc R U P A 2
H23F H 0.8553 0.9701 0.9618 0.088 Uiso 0.410(10) 1 calc R U P A 2
Si1 Si 0.67541(7) 0.58127(7) 0.83838(5) 0.03770(19) Uani 1 1 d . . . . .
Cl1 Cl 0.93808(7) 0.60496(8) 1.12821(7) 0.0574(2) Uani 1 1 d . . . . .
Cl2 Cl 0.77412(6) 0.85113(6) 1.11948(5) 0.03927(17) Uani 1 1 d . . . . .
Zr1 Zr 0.78156(2) 0.69564(2) 1.02965(2) 0.02969(10) Uani 1 1 d . . . . .


_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
C1 C2 1.438(4) . ?
C1 C8 1.458(4) . ?
C1 Si1 1.909(3) . ?
C1 Zr1 2.460(3) . ?
C2 C3 1.413(4) . ?
C2 C10 1.506(4) . ?
C2 Zr1 2.510(3) . ?
C3 C9 1.428(4) . ?
C3 C11 1.500(4) . ?
C3 Zr1 2.567(3) . ?
C4 C5 1.366(5) . ?
C4 C9 1.438(4) . ?
C4 C12 1.513(4) . ?
C5 C6 1.435(5) . ?
C5 C13 1.513(5) . ?
C6 C7 1.375(5) . ?
C6 C14 1.515(5) . ?
C7 C8 1.433(4) . ?
C7 C15 1.510(4) . ?
C8 C9 1.433(4) . ?
C8 Zr1 2.525(3) . ?
C9 Zr1 2.601(3) . ?
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 Si1 1.865(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.865(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.4200 . ?
C18 C22 1.4200 . ?
C18 Si1 1.836(6) . ?
C18 Zr1 2.423(11) . ?
C19 C20 1.4200 . ?
C19 Zr1 2.487(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.4200 . ?
C20 C23 1.489(9) . ?
C20 Zr1 2.601(6) . ?
C21 C22 1.4200 . ?
C21 Zr1 2.611(6) . ?
C21 H21 0.9500 . ?
C22 Zr1 2.503(9) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18A C19A 1.4200 . ?
C18A C22A 1.4200 . ?
C18A Si1 1.934(9) . ?
C18A Zr1 2.437(17) . ?
C19A C20A 1.4200 . ?
C19A Zr1 2.522(16) . ?
C19A H19D 0.9500 . ?
C20A C21A 1.4200 . ?
C20A Zr1 2.581(11) . ?
C20A H20D 0.9500 . ?
C21A C22A 1.4200 . ?
C21A C23A 1.468(12) . ?
C21A Zr1 2.535(9) . ?
C22A Zr1 2.445(12) . ?
C22A H22D 0.9500 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
Cl1 Zr1 2.4366(8) . ?
Cl2 Zr1 2.4095(7) . ?

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
C2 C1 C8 104.9(2) . . ?
C2 C1 Si1 120.6(2) . . ?
C8 C1 Si1 130.4(2) . . ?
C2 C1 Zr1 75.07(15) . . ?
C8 C1 Zr1 75.43(15) . . ?
Si1 C1 Zr1 96.98(11) . . ?
C3 C2 C1 110.6(3) . . ?
C3 C2 C10 122.8(3) . . ?
C1 C2 C10 126.6(3) . . ?
C3 C2 Zr1 76.10(17) . . ?
C1 C2 Zr1 71.30(16) . . ?
C10 C2 Zr1 120.2(2) . . ?
C2 C3 C9 107.5(2) . . ?
C2 C3 C11 124.0(3) . . ?
C9 C3 C11 128.3(3) . . ?
C2 C3 Zr1 71.61(16) . . ?
C9 C3 Zr1 75.26(16) . . ?
C11 C3 Zr1 123.0(2) . . ?
C5 C4 C9 118.3(3) . . ?
C5 C4 C12 121.5(3) . . ?
C9 C4 C12 120.2(3) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 C13 120.3(3) . . ?
C6 C5 C13 118.3(3) . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 C14 119.9(3) . . ?
C5 C6 C14 118.8(3) . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 C15 120.7(3) . . ?
C8 C7 C15 119.8(3) . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 C1 132.2(2) . . ?
C9 C8 C1 108.8(2) . . ?
C7 C8 Zr1 122.0(2) . . ?
C9 C8 Zr1 76.71(16) . . ?
C1 C8 Zr1 70.59(15) . . ?
C3 C9 C8 108.1(2) . . ?
C3 C9 C4 131.2(3) . . ?
C8 C9 C4 120.7(3) . . ?
C3 C9 Zr1 72.68(16) . . ?
C8 C9 Zr1 70.87(15) . . ?
C4 C9 Zr1 122.45(19) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C22 108.0 . . ?
C19 C18 Si1 127.4(6) . . ?
C22 C18 Si1 122.2(6) . . ?
C19 C18 Zr1 75.7(3) . . ?
C22 C18 Zr1 76.3(3) . . ?
Si1 C18 Zr1 100.3(5) . . ?
C18 C19 C20 108.0 . . ?
C18 C19 Zr1 70.8(3) . . ?
C20 C19 Zr1 78.3(3) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Zr1 C19 H19 116.9 . . ?
C21 C20 C19 108.0 . . ?
C21 C20 C23 126.8(6) . . ?
C19 C20 C23 125.2(6) . . ?
C21 C20 Zr1 74.6(3) . . ?
C19 C20 Zr1 69.4(4) . . ?
C23 C20 Zr1 124.2(5) . . ?
C22 C21 C20 108.0 . . ?
C22 C21 Zr1 69.7(3) . . ?
C20 C21 Zr1 73.8(3) . . ?
C22 C21 H21 126.0 . . ?
C20 C21 H21 126.0 . . ?
Zr1 C21 H21 122.1 . . ?
C21 C22 C18 108.0 . . ?
C21 C22 Zr1 78.1(3) . . ?
C18 C22 Zr1 70.2(4) . . ?
C21 C22 H22 126.0 . . ?
C18 C22 H22 126.0 . . ?
Zr1 C22 H22 117.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19A C18A C22A 108.0 . . ?
C19A C18A Si1 124.5(8) . . ?
C22A C18A Si1 123.1(9) . . ?
C19A C18A Zr1 76.7(5) . . ?
C22A C18A Zr1 73.4(5) . . ?
Si1 C18A Zr1 97.1(7) . . ?
C18A C19A C20A 108.0 . . ?
C18A C19A Zr1 70.1(5) . . ?
C20A C19A Zr1 76.1(5) . . ?
C18A C19A H19D 126.0 . . ?
C20A C19A H19D 126.0 . . ?
Zr1 C19A H19D 119.6 . . ?
C21A C20A C19A 108.0 . . ?
C21A C20A Zr1 72.1(5) . . ?
C19A C20A Zr1 71.6(6) . . ?
C21A C20A H20D 126.0 . . ?
C19A C20A H20D 126.0 . . ?
Zr1 C20A H20D 122.0 . . ?
C20A C21A C22A 108.0 . . ?
C20A C21A C23A 126.5(9) . . ?
C22A C21A C23A 125.0(8) . . ?
C20A C21A Zr1 75.7(5) . . ?
C22A C21A Zr1 70.0(5) . . ?
C23A C21A Zr1 126.4(7) . . ?
C18A C22A C21A 108.0 . . ?
C18A C22A Zr1 72.8(6) . . ?
C21A C22A Zr1 76.9(5) . . ?
C18A C22A H22D 126.0 . . ?
C21A C22A H22D 126.0 . . ?
Zr1 C22A H22D 116.4 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C18 Si1 C16 114.7(4) . . ?
C18 Si1 C17 107.5(4) . . ?
C16 Si1 C17 104.1(2) . . ?
C18 Si1 C1 92.9(4) . . ?
C16 Si1 C1 113.98(17) . . ?
C17 Si1 C1 123.63(15) . . ?
C16 Si1 C18A 106.4(5) . . ?
C17 Si1 C18A 112.7(5) . . ?
C1 Si1 C18A 95.0(5) . . ?
Cl2 Zr1 C18 128.3(2) . . ?
Cl2 Zr1 Cl1 97.72(3) . . ?
C18 Zr1 Cl1 116.5(3) . . ?
Cl2 Zr1 C18A 131.6(3) . . ?
Cl1 Zr1 C18A 109.5(3) . . ?
Cl2 Zr1 C22A 98.0(3) . . ?
Cl1 Zr1 C22A 126.6(2) . . ?
C18A Zr1 C22A 33.82(18) . . ?
Cl2 Zr1 C1 129.33(7) . . ?
C18 Zr1 C1 67.52(17) . . ?
Cl1 Zr1 C1 117.89(7) . . ?
C18A Zr1 C1 70.7(2) . . ?
C22A Zr1 C1 88.8(3) . . ?
Cl2 Zr1 C19 126.19(17) . . ?
C18 Zr1 C19 33.59(13) . . ?
Cl1 Zr1 C19 85.8(2) . . ?
C1 Zr1 C19 93.15(19) . . ?
Cl2 Zr1 C22 95.5(2) . . ?
C18 Zr1 C22 33.46(12) . . ?
Cl1 Zr1 C22 138.06(19) . . ?
C1 Zr1 C22 81.71(19) . . ?
C19 Zr1 C22 54.84(15) . . ?
Cl2 Zr1 C2 131.33(7) . . ?
C18 Zr1 C2 90.65(19) . . ?
Cl1 Zr1 C2 86.14(7) . . ?
C18A Zr1 C2 90.7(3) . . ?
C22A Zr1 C2 118.3(3) . . ?
C1 Zr1 C2 33.63(9) . . ?
C19 Zr1 C2 102.45(18) . . ?
C22 Zr1 C2 113.6(2) . . ?
Cl2 Zr1 C19A 132.3(2) . . ?
Cl1 Zr1 C19A 77.2(3) . . ?
C18A Zr1 C19A 33.2(2) . . ?
C22A Zr1 C19A 55.1(2) . . ?
C1 Zr1 C19A 92.1(3) . . ?
C2 Zr1 C19A 96.0(2) . . ?
Cl2 Zr1 C8 95.36(7) . . ?
C18 Zr1 C8 86.5(2) . . ?
Cl1 Zr1 C8 135.49(7) . . ?
C18A Zr1 C8 92.2(3) . . ?
C22A Zr1 C8 93.1(2) . . ?
C1 Zr1 C8 33.98(9) . . ?
C19 Zr1 C8 119.0(2) . . ?
C22 Zr1 C8 82.12(18) . . ?
C2 Zr1 C8 54.28(9) . . ?
C19A Zr1 C8 121.7(3) . . ?
Cl2 Zr1 C21A 81.6(2) . . ?
Cl1 Zr1 C21A 100.9(3) . . ?
C18A Zr1 C21A 55.00(18) . . ?
C22A Zr1 C21A 33.07(12) . . ?
C1 Zr1 C21A 121.3(2) . . ?
C2 Zr1 C21A 145.5(2) . . ?
C19A Zr1 C21A 54.04(17) . . ?
C8 Zr1 C21A 123.1(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
C8 C1 C2 C3 -3.6(3) . . . . ?
Si1 C1 C2 C3 155.9(2) . . . . ?
Zr1 C1 C2 C3 66.5(2) . . . . ?
C8 C1 C2 C10 175.7(3) . . . . ?
Si1 C1 C2 C10 -24.9(4) . . . . ?
Zr1 C1 C2 C10 -114.2(3) . . . . ?
C8 C1 C2 Zr1 -70.10(18) . . . . ?
Si1 C1 C2 Zr1 89.34(18) . . . . ?
C1 C2 C3 C9 3.8(3) . . . . ?
C10 C2 C3 C9 -175.5(3) . . . . ?
Zr1 C2 C3 C9 67.3(2) . . . . ?
C1 C2 C3 C11 178.6(3) . . . . ?
C10 C2 C3 C11 -0.7(5) . . . . ?
Zr1 C2 C3 C11 -117.9(3) . . . . ?
C1 C2 C3 Zr1 -63.5(2) . . . . ?
C10 C2 C3 Zr1 117.2(3) . . . . ?
C9 C4 C5 C6 1.3(5) . . . . ?
C12 C4 C5 C6 179.3(3) . . . . ?
C9 C4 C5 C13 -178.8(3) . . . . ?
C12 C4 C5 C13 -0.9(5) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C13 C5 C6 C7 -179.6(3) . . . . ?
C4 C5 C6 C14 178.1(3) . . . . ?
C13 C5 C6 C14 -1.7(5) . . . . ?
C5 C6 C7 C8 -3.0(5) . . . . ?
C14 C6 C7 C8 179.2(3) . . . . ?
C5 C6 C7 C15 169.2(3) . . . . ?
C14 C6 C7 C15 -8.7(5) . . . . ?
C6 C7 C8 C9 4.0(4) . . . . ?
C15 C7 C8 C9 -168.2(3) . . . . ?
C6 C7 C8 C1 179.8(3) . . . . ?
C15 C7 C8 C1 7.5(5) . . . . ?
C6 C7 C8 Zr1 -88.1(3) . . . . ?
C15 C7 C8 Zr1 99.7(3) . . . . ?
C2 C1 C8 C7 -174.1(3) . . . . ?
Si1 C1 C8 C7 29.3(5) . . . . ?
Zr1 C1 C8 C7 116.1(3) . . . . ?
C2 C1 C8 C9 2.0(3) . . . . ?
Si1 C1 C8 C9 -154.6(2) . . . . ?
Zr1 C1 C8 C9 -67.84(19) . . . . ?
C2 C1 C8 Zr1 69.84(18) . . . . ?
Si1 C1 C8 Zr1 -86.8(2) . . . . ?
C2 C3 C9 C8 -2.4(3) . . . . ?
C11 C3 C9 C8 -176.9(3) . . . . ?
Zr1 C3 C9 C8 62.43(19) . . . . ?
C2 C3 C9 C4 176.9(3) . . . . ?
C11 C3 C9 C4 2.4(6) . . . . ?
Zr1 C3 C9 C4 -118.3(3) . . . . ?
C2 C3 C9 Zr1 -64.9(2) . . . . ?
C11 C3 C9 Zr1 120.7(4) . . . . ?
C7 C8 C9 C3 176.9(3) . . . . ?
C1 C8 C9 C3 0.2(3) . . . . ?
Zr1 C8 C9 C3 -63.6(2) . . . . ?
C7 C8 C9 C4 -2.5(4) . . . . ?
C1 C8 C9 C4 -179.1(3) . . . . ?
Zr1 C8 C9 C4 117.0(3) . . . . ?
C7 C8 C9 Zr1 -119.5(3) . . . . ?
C1 C8 C9 Zr1 63.84(19) . . . . ?
C5 C4 C9 C3 -179.4(3) . . . . ?
C12 C4 C9 C3 2.6(5) . . . . ?
C5 C4 C9 C8 -0.2(4) . . . . ?
C12 C4 C9 C8 -178.2(3) . . . . ?
C5 C4 C9 Zr1 85.6(3) . . . . ?
C12 C4 C9 Zr1 -92.4(3) . . . . ?
C22 C18 C19 C20 0.0 . . . . ?
Si1 C18 C19 C20 -162.3(9) . . . . ?
Zr1 C18 C19 C20 -70.2(3) . . . . ?
C22 C18 C19 Zr1 70.2(3) . . . . ?
Si1 C18 C19 Zr1 -92.2(7) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
Zr1 C19 C20 C21 -65.1(3) . . . . ?
C18 C19 C20 C23 -176.9(8) . . . . ?
Zr1 C19 C20 C23 118.0(6) . . . . ?
C18 C19 C20 Zr1 65.1(3) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C23 C20 C21 C22 176.9(8) . . . . ?
Zr1 C20 C21 C22 -61.7(4) . . . . ?
C19 C20 C21 Zr1 61.7(4) . . . . ?
C23 C20 C21 Zr1 -121.4(7) . . . . ?
C20 C21 C22 C18 0.0 . . . . ?
Zr1 C21 C22 C18 -64.4(3) . . . . ?
C20 C21 C22 Zr1 64.4(3) . . . . ?
C19 C18 C22 C21 0.0 . . . . ?
Si1 C18 C22 C21 163.4(9) . . . . ?
Zr1 C18 C22 C21 69.7(3) . . . . ?
C19 C18 C22 Zr1 -69.7(3) . . . . ?
Si1 C18 C22 Zr1 93.7(7) . . . . ?
C22A C18A C19A C20A 0.0 . . . . ?
Si1 C18A C19A C20A -156.8(13) . . . . ?
Zr1 C18A C19A C20A -67.3(5) . . . . ?
C22A C18A C19A Zr1 67.3(5) . . . . ?
Si1 C18A C19A Zr1 -89.5(9) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
Zr1 C19A C20A C21A -63.3(5) . . . . ?
C18A C19A C20A Zr1 63.3(5) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
Zr1 C20A C21A C22A -63.0(5) . . . . ?
C19A C20A C21A C23A -172.0(12) . . . . ?
Zr1 C20A C21A C23A 125.0(9) . . . . ?
C19A C20A C21A Zr1 63.0(5) . . . . ?
C19A C18A C22A C21A 0.0 . . . . ?
Si1 C18A C22A C21A 157.2(12) . . . . ?
Zr1 C18A C22A C21A 69.5(5) . . . . ?
C19A C18A C22A Zr1 -69.5(5) . . . . ?
Si1 C18A C22A Zr1 87.6(9) . . . . ?
C20A C21A C22A C18A 0.0 . . . . ?
C23A C21A C22A C18A 172.2(12) . . . . ?
Zr1 C21A C22A C18A -66.7(6) . . . . ?
C20A C21A C22A Zr1 66.7(6) . . . . ?
C23A C21A C22A Zr1 -121.1(9) . . . . ?
C19 C18 Si1 C16 -25.5(8) . . . . ?
C22 C18 Si1 C16 174.5(5) . . . . ?
Zr1 C18 Si1 C16 -105.2(4) . . . . ?
C19 C18 Si1 C17 -140.7(5) . . . . ?
C22 C18 Si1 C17 59.3(7) . . . . ?
Zr1 C18 Si1 C17 139.5(3) . . . . ?
C19 C18 Si1 C1 92.6(6) . . . . ?
C22 C18 Si1 C1 -67.4(6) . . . . ?
Zr1 C18 Si1 C1 12.9(4) . . . . ?
C19 C18 Si1 C18A -12(5) . . . . ?
C22 C18 Si1 C18A -172(6) . . . . ?
Zr1 C18 Si1 C18A -92(6) . . . . ?

_refine_diff_density_max         0.624
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.086

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_033ZRT15
_database_code_depnum_ccdc_archive 'CCDC 1848866'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H37 Cl O Si Zr'
_chemical_formula_sum            'C30 H37 Cl O Si Zr'
_chemical_formula_weight         568.35

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'
O O 0.0492 0.0322 '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'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   14.79670(10)
_cell_length_b                   21.84810(10)
_cell_length_c                   16.91590(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.5560(10)
_cell_angle_gamma                90
_cell_volume                     5316.22(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    54748
_cell_measurement_theta_min      3.3610
_cell_measurement_theta_max      76.0412

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             2368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.896
_shelx_estimated_absorpt_T_min   0.562
_shelx_estimated_absorpt_T_max   0.867
_cell_oxdiff_measurement_reflns_used 54748
_exptl_absorpt_correction_T_min  0.61228
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            107247
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.364
_diffrn_reflns_theta_max         76.233
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11070
_reflns_number_gt                10264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    
;
SuperFlip - Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+3.3983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11070
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0685
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C14A C 0.66631(17) -0.00547(10) 0.24785(16) 0.0459(5) Uani 1 1 d . . . . .
H14A H 0.6870 -0.0038 0.3072 0.069 Uiso 1 1 calc R U . . .
H14B H 0.7117 -0.0284 0.2257 0.069 Uiso 1 1 calc R U . . .
H14C H 0.6058 -0.0259 0.2327 0.069 Uiso 1 1 calc R U . . .
C1 C 0.10018(11) 0.63542(8) 0.25479(10) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.09695(12) 0.67796(8) 0.18899(11) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.10463(13) 0.64661(9) 0.11786(11) 0.0302(4) Uani 1 1 d . . . . .
C4 C 0.11673(13) 0.53049(10) 0.08620(12) 0.0364(4) Uani 1 1 d . . . . .
C5 C 0.11824(14) 0.47358(10) 0.12014(14) 0.0406(5) Uani 1 1 d . . . . .
C6 C 0.11077(15) 0.46490(9) 0.20237(14) 0.0391(5) Uani 1 1 d . . . . .
C7 C 0.10345(13) 0.51439(9) 0.25168(12) 0.0307(4) Uani 1 1 d . . . . .
C8 C 0.10636(12) 0.57494(8) 0.21977(10) 0.0250(3) Uani 1 1 d . . . . .
C9 C 0.10975(12) 0.58240(9) 0.13571(11) 0.0292(4) Uani 1 1 d . . . . .
C10 C 0.08523(15) 0.74667(9) 0.19189(13) 0.0354(4) Uani 1 1 d . . . . .
H10A H 0.1436 0.7652 0.2216 0.053 Uiso 1 1 calc R U . . .
H10B H 0.0357 0.7563 0.2195 0.053 Uiso 1 1 calc R U . . .
H10C H 0.0687 0.7629 0.1364 0.053 Uiso 1 1 calc R U . . .
C11 C 0.09890(16) 0.67744(11) 0.03706(12) 0.0418(5) Uani 1 1 d . . . . .
H11A H 0.0869 0.7212 0.0419 0.063 Uiso 1 1 calc R U . . .
H11B H 0.0483 0.6592 -0.0041 0.063 Uiso 1 1 calc R U . . .
H11C H 0.1578 0.6720 0.0209 0.063 Uiso 1 1 calc R U . . .
C12 C 0.12392(17) 0.53724(13) -0.00120(13) 0.0497(6) Uani 1 1 d . . . . .
H12A H 0.1772 0.5136 -0.0096 0.075 Uiso 1 1 calc R U . . .
H12B H 0.1324 0.5805 -0.0129 0.075 Uiso 1 1 calc R U . . .
H12C H 0.0669 0.5219 -0.0376 0.075 Uiso 1 1 calc R U . . .
C13 C 0.12782(19) 0.41790(12) 0.06887(18) 0.0590(7) Uani 1 1 d . . . . .
H13A H 0.0900 0.4237 0.0135 0.088 Uiso 1 1 calc R U . . .
H13B H 0.1066 0.3814 0.0929 0.088 Uiso 1 1 calc R U . . .
H13C H 0.1931 0.4127 0.0672 0.088 Uiso 1 1 calc R U . . .
C14 C 0.1110(2) 0.40002(11) 0.2351(2) 0.0597(7) Uani 1 1 d . . . . .
H14D H 0.1204 0.4013 0.2944 0.089 Uiso 1 1 calc R U . . .
H14E H 0.1613 0.3766 0.2208 0.089 Uiso 1 1 calc R U . . .
H14F H 0.0513 0.3804 0.2113 0.089 Uiso 1 1 calc R U . . .
C15 C 0.08678(16) 0.50553(9) 0.33505(13) 0.0388(4) Uani 1 1 d . . . . .
H15A H 0.0557 0.4662 0.3374 0.058 Uiso 1 1 calc R U . . .
H15B H 0.0474 0.5387 0.3469 0.058 Uiso 1 1 calc R U . . .
H15C H 0.1464 0.5059 0.3753 0.058 Uiso 1 1 calc R U . . .
C17 C 0.10682(16) 0.62012(10) 0.45005(12) 0.0384(4) Uani 1 1 d . . . . .
H17B H 0.1441 0.5826 0.4599 0.058 Uiso 1 1 calc R U . . .
H17A H 0.0406 0.6095 0.4363 0.058 Uiso 1 1 calc R U . . .
H17C H 0.1206 0.6456 0.4991 0.058 Uiso 1 1 calc R U . . .
C16 C 0.10139(16) 0.74348(10) 0.38029(13) 0.0406(5) Uani 1 1 d . . . . .
H16C H 0.1125 0.7517 0.4387 0.061 Uiso 1 1 calc R U . . .
H16A H 0.0353 0.7492 0.3548 0.061 Uiso 1 1 calc R U . . .
H16B H 0.1384 0.7718 0.3558 0.061 Uiso 1 1 calc R U . . .
C18 C 0.26329(12) 0.65801(8) 0.37103(10) 0.0263(3) Uani 1 1 d . . . . .
C19 C 0.31070(12) 0.60068(9) 0.37198(11) 0.0286(4) Uani 1 1 d . . . . .
H19 H 0.2884 0.5622 0.3854 0.034 Uiso 1 1 calc R U . . .
C20 C 0.39551(13) 0.61050(10) 0.34991(12) 0.0347(4) Uani 1 1 d . . . . .
H20 H 0.4411 0.5803 0.3480 0.042 Uiso 1 1 calc R U . . .
C21 C 0.40098(13) 0.67214(10) 0.33147(12) 0.0361(4) Uani 1 1 d . . . . .
H21 H 0.4504 0.6912 0.3137 0.043 Uiso 1 1 calc R U . . .
C22 C 0.31998(13) 0.70168(9) 0.34384(11) 0.0310(4) Uani 1 1 d . . . . .
H22 H 0.3060 0.7439 0.3353 0.037 Uiso 1 1 calc R U . . .
C23 C 0.35036(12) 0.51269(8) 0.15178(11) 0.0268(3) Uani 1 1 d . . . . .
C24 C 0.36463(13) 0.45814(9) 0.19691(12) 0.0314(4) Uani 1 1 d . . . . .
C25 C 0.39611(15) 0.40709(9) 0.16228(13) 0.0380(4) Uani 1 1 d . . . . .
H25 H 0.4058 0.3698 0.1920 0.046 Uiso 1 1 calc R U . . .
C26 C 0.41377(16) 0.40919(10) 0.08525(14) 0.0409(5) Uani 1 1 d . . . . .
H26 H 0.4344 0.3736 0.0624 0.049 Uiso 1 1 calc R U . . .
C27 C 0.40105(15) 0.46326(9) 0.04241(12) 0.0360(4) Uani 1 1 d . . . . .
H27 H 0.4134 0.4647 -0.0102 0.043 Uiso 1 1 calc R U . . .
C28 C 0.37024(13) 0.51616(9) 0.07478(11) 0.0294(4) Uani 1 1 d . . . . .
C29 C 0.34733(15) 0.45435(10) 0.28090(13) 0.0370(4) Uani 1 1 d . . . . .
H29A H 0.3473 0.4114 0.2974 0.055 Uiso 1 1 calc R U . . .
H29B H 0.2869 0.4728 0.2808 0.055 Uiso 1 1 calc R U . . .
H29C H 0.3965 0.4764 0.3192 0.055 Uiso 1 1 calc R U . . .
C30 C 0.36198(15) 0.57560(9) 0.02912(12) 0.0344(4) Uani 1 1 d . . . . .
H30A H 0.4167 0.6010 0.0511 0.052 Uiso 1 1 calc R U . . .
H30B H 0.3059 0.5972 0.0350 0.052 Uiso 1 1 calc R U . . .
H30C H 0.3579 0.5674 -0.0286 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.30466(3) 0.71611(2) 0.14978(3) 0.03278(10) Uani 1 1 d . . . . .
O1 O 0.31889(9) 0.56306(6) 0.18292(8) 0.0286(3) Uani 1 1 d . . . . .
Si1 Si 0.13569(3) 0.66328(2) 0.36421(3) 0.02346(9) Uani 1 1 d . . . . .
Zr1 Zr 0.25899(2) 0.63094(2) 0.22706(2) 0.02216(4) Uani 1 1 d . . . . .
C1A C 0.65431(12) 0.22927(8) 0.27030(10) 0.0233(3) Uani 1 1 d . . . . .
C2A C 0.64993(13) 0.27226(8) 0.20492(11) 0.0279(4) Uani 1 1 d . . . . .
C3A C 0.64960(13) 0.24131(9) 0.13145(11) 0.0295(4) Uani 1 1 d . . . . .
C4A C 0.64450(13) 0.12518(9) 0.09461(11) 0.0309(4) Uani 1 1 d . . . . .
C5A C 0.65082(13) 0.06788(9) 0.12844(12) 0.0334(4) Uani 1 1 d . . . . .
C6A C 0.65767(13) 0.05905(9) 0.21366(12) 0.0320(4) Uani 1 1 d . . . . .
C7A C 0.65425(12) 0.10802(8) 0.26448(11) 0.0261(3) Uani 1 1 d . . . . .
C8A C 0.65419(11) 0.16888(8) 0.23295(10) 0.0234(3) Uani 1 1 d . . . . .
C9A C 0.65026(12) 0.17706(9) 0.14748(10) 0.0263(3) Uani 1 1 d . . . . .
C10A C 0.64384(17) 0.34130(9) 0.20930(13) 0.0397(5) Uani 1 1 d . . . . .
H10D H 0.6345 0.3585 0.1545 0.060 Uiso 1 1 calc R U . . .
H10E H 0.7017 0.3574 0.2437 0.060 Uiso 1 1 calc R U . . .
H10F H 0.5915 0.3526 0.2326 0.060 Uiso 1 1 calc R U . . .
C11A C 0.64018(17) 0.27313(11) 0.05101(12) 0.0427(5) Uani 1 1 d . . . . .
H11D H 0.5766 0.2681 0.0182 0.064 Uiso 1 1 calc R U . . .
H11E H 0.6840 0.2552 0.0222 0.064 Uiso 1 1 calc R U . . .
H11F H 0.6538 0.3168 0.0603 0.064 Uiso 1 1 calc R U . . .
C12A C 0.62754(17) 0.13281(12) 0.00326(13) 0.0461(5) Uani 1 1 d . . . . .
H12D H 0.6827 0.1195 -0.0147 0.069 Uiso 1 1 calc R U . . .
H12E H 0.6149 0.1759 -0.0110 0.069 Uiso 1 1 calc R U . . .
H12F H 0.5740 0.1079 -0.0235 0.069 Uiso 1 1 calc R U . . .
C13A C 0.64661(17) 0.01190(11) 0.07475(15) 0.0467(5) Uani 1 1 d . . . . .
H13D H 0.6151 0.0224 0.0187 0.070 Uiso 1 1 calc R U . . .
H13E H 0.6121 -0.0207 0.0945 0.070 Uiso 1 1 calc R U . . .
H13F H 0.7099 -0.0022 0.0763 0.070 Uiso 1 1 calc R U . . .
C15A C 0.64146(15) 0.09743(9) 0.34917(12) 0.0350(4) Uani 1 1 d . . . . .
H15D H 0.6078 0.0590 0.3506 0.052 Uiso 1 1 calc R U . . .
H15E H 0.6058 0.1314 0.3646 0.052 Uiso 1 1 calc R U . . .
H15F H 0.7024 0.0951 0.3873 0.052 Uiso 1 1 calc R U . . .
C17A C 0.66874(19) 0.21151(11) 0.46589(13) 0.0459(5) Uani 1 1 d . . . . .
H17E H 0.7046 0.1733 0.4734 0.069 Uiso 1 1 calc R U . . .
H17D H 0.6022 0.2020 0.4538 0.069 Uiso 1 1 calc R U . . .
H17F H 0.6854 0.2360 0.5157 0.069 Uiso 1 1 calc R U . . .
C16A C 0.66158(17) 0.33547(10) 0.39869(13) 0.0439(5) Uani 1 1 d . . . . .
H16F H 0.6751 0.3432 0.4574 0.066 Uiso 1 1 calc R U . . .
H16D H 0.5949 0.3411 0.3754 0.066 Uiso 1 1 calc R U . . .
H16E H 0.6969 0.3642 0.3731 0.066 Uiso 1 1 calc R U . . .
C18A C 0.82180(13) 0.24939(9) 0.38167(10) 0.0287(4) Uani 1 1 d . . . . .
C19A C 0.86891(13) 0.19232(9) 0.38031(10) 0.0300(4) Uani 1 1 d . . . . .
H19A H 0.8482 0.1537 0.3949 0.036 Uiso 1 1 calc R U . . .
C20A C 0.95128(13) 0.20280(10) 0.35363(11) 0.0351(4) Uani 1 1 d . . . . .
H20A H 0.9963 0.1728 0.3492 0.042 Uiso 1 1 calc R U . . .
C21A C 0.95505(14) 0.26455(10) 0.33494(12) 0.0356(4) Uani 1 1 d . . . . .
H21A H 1.0025 0.2840 0.3146 0.043 Uiso 1 1 calc R U . . .
C22A C 0.87561(13) 0.29351(9) 0.35151(11) 0.0319(4) Uani 1 1 d . . . . .
H22A H 0.8608 0.3357 0.3436 0.038 Uiso 1 1 calc R U . . .
C23A C 0.87460(12) 0.09946(8) 0.15155(11) 0.0257(3) Uani 1 1 d . . . . .
C24A C 0.89295(12) 0.04482(8) 0.19593(11) 0.0280(4) Uani 1 1 d . . . . .
C25A C 0.90799(14) -0.00811(9) 0.15477(13) 0.0338(4) Uani 1 1 d . . . . .
H25A H 0.9202 -0.0456 0.1838 0.041 Uiso 1 1 calc R U . . .
C26A C 0.90546(15) -0.00726(9) 0.07213(13) 0.0373(4) Uani 1 1 d . . . . .
H26A H 0.9145 -0.0439 0.0447 0.045 Uiso 1 1 calc R U . . .
C27A C 0.88965(14) 0.04754(9) 0.03024(12) 0.0341(4) Uani 1 1 d . . . . .
H27A H 0.8888 0.0482 -0.0261 0.041 Uiso 1 1 calc R U . . .
C28A C 0.87499(12) 0.10183(9) 0.06862(11) 0.0287(4) Uani 1 1 d . . . . .
C29A C 0.89994(14) 0.04364(9) 0.28611(12) 0.0341(4) Uani 1 1 d . . . . .
H29D H 0.9076 0.0013 0.3057 0.051 Uiso 1 1 calc R U . . .
H29E H 0.8431 0.0609 0.2974 0.051 Uiso 1 1 calc R U . . .
H29F H 0.9536 0.0680 0.3140 0.051 Uiso 1 1 calc R U . . .
C30A C 0.86622(15) 0.16188(9) 0.02458(12) 0.0351(4) Uani 1 1 d . . . . .
H30D H 0.9248 0.1846 0.0410 0.053 Uiso 1 1 calc R U . . .
H30E H 0.8159 0.1858 0.0381 0.053 Uiso 1 1 calc R U . . .
H30F H 0.8523 0.1545 -0.0342 0.053 Uiso 1 1 calc R U . . .
Cl1A Cl 0.85554(4) 0.30380(2) 0.15447(3) 0.03739(10) Uani 1 1 d . . . . .
O1A O 0.85992(9) 0.15154(6) 0.18965(7) 0.0270(2) Uani 1 1 d . . . . .
Si1A Si 0.69543(3) 0.25542(2) 0.37998(3) 0.02497(10) Uani 1 1 d . . . . .
Zr1A Zr 0.80811(2) 0.22209(2) 0.23562(2) 0.02183(4) Uani 1 1 d . . . . .


_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
C14A C6A 1.518(3) . ?
C1 C2 1.442(2) . ?
C1 C8 1.460(2) . ?
C1 Si1 1.9017(18) . ?
C1 Zr1 2.5037(17) . ?
C2 C3 1.412(3) . ?
C2 C10 1.513(3) . ?
C2 Zr1 2.5486(17) . ?
C3 C9 1.433(3) . ?
C3 C11 1.508(3) . ?
C3 Zr1 2.6016(18) . ?
C4 C5 1.367(3) . ?
C4 C9 1.428(3) . ?
C4 C12 1.514(3) . ?
C5 C6 1.434(3) . ?
C5 C13 1.520(3) . ?
C6 C7 1.385(3) . ?
C6 C14 1.522(3) . ?
C7 C8 1.433(3) . ?
C7 C15 1.500(3) . ?
C8 C9 1.444(2) . ?
C8 Zr1 2.5461(17) . ?
C9 Zr1 2.6057(18) . ?
C17 Si1 1.863(2) . ?
C16 Si1 1.862(2) . ?
C18 C22 1.416(3) . ?
C18 C19 1.434(3) . ?
C18 Si1 1.8680(18) . ?
C19 C20 1.407(3) . ?
C20 C21 1.389(3) . ?
C21 C22 1.419(3) . ?
C23 O1 1.349(2) . ?
C23 C28 1.403(3) . ?
C23 C24 1.404(3) . ?
C24 C25 1.390(3) . ?
C24 C29 1.504(3) . ?
C25 C26 1.388(3) . ?
C26 C27 1.375(3) . ?
C27 C28 1.400(3) . ?
C28 C30 1.501(3) . ?
Cl1 Zr1 2.4580(4) . ?
O1 Zr1 1.9628(12) . ?
C1A C2A 1.441(2) . ?
C1A C8A 1.463(2) . ?
C1A Si1A 1.8998(17) . ?
C1A Zr1A 2.4847(17) . ?
C2A C3A 1.414(3) . ?
C2A C10A 1.514(3) . ?
C2A Zr1A 2.5257(18) . ?
C3A C9A 1.429(3) . ?
C3A C11A 1.505(3) . ?
C3A Zr1A 2.6162(18) . ?
C4A C5A 1.371(3) . ?
C4A C9A 1.434(2) . ?
C4A C12A 1.516(3) . ?
C5A C6A 1.434(3) . ?
C5A C13A 1.516(3) . ?
C6A C7A 1.381(3) . ?
C7A C8A 1.433(2) . ?
C7A C15A 1.506(3) . ?
C8A C9A 1.444(2) . ?
C8A Zr1A 2.5480(17) . ?
C9A Zr1A 2.6483(17) . ?
C17A Si1A 1.859(2) . ?
C16A Si1A 1.867(2) . ?
C18A C22A 1.419(3) . ?
C18A C19A 1.431(3) . ?
C18A Si1A 1.8679(19) . ?
C19A C20A 1.414(3) . ?
C20A C21A 1.390(3) . ?
C21A C22A 1.420(3) . ?
C23A O1A 1.350(2) . ?
C23A C24A 1.402(3) . ?
C23A C28A 1.405(3) . ?
C24A C25A 1.394(3) . ?
C24A C29A 1.505(3) . ?
C25A C26A 1.390(3) . ?
C26A C27A 1.383(3) . ?
C27A C28A 1.393(3) . ?
C28A C30A 1.499(3) . ?
Cl1A Zr1A 2.4527(5) . ?
O1A Zr1A 1.9618(12) . ?

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
C2 C1 C8 105.31(15) . . ?
C2 C1 Si1 119.77(13) . . ?
C8 C1 Si1 130.95(13) . . ?
C2 C1 Zr1 75.13(10) . . ?
C8 C1 Zr1 74.80(9) . . ?
Si1 C1 Zr1 97.90(7) . . ?
C3 C2 C1 110.51(16) . . ?
C3 C2 C10 122.78(17) . . ?
C1 C2 C10 126.70(17) . . ?
C3 C2 Zr1 76.17(11) . . ?
C1 C2 Zr1 71.71(9) . . ?
C10 C2 Zr1 119.99(12) . . ?
C2 C3 C9 107.82(16) . . ?
C2 C3 C11 123.85(19) . . ?
C9 C3 C11 128.09(18) . . ?
C2 C3 Zr1 72.03(10) . . ?
C9 C3 Zr1 74.18(10) . . ?
C11 C3 Zr1 123.76(13) . . ?
C5 C4 C9 118.18(19) . . ?
C5 C4 C12 120.0(2) . . ?
C9 C4 C12 121.8(2) . . ?
C4 C5 C6 122.02(18) . . ?
C4 C5 C13 118.9(2) . . ?
C6 C5 C13 119.1(2) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 C14 120.1(2) . . ?
C5 C6 C14 118.9(2) . . ?
C6 C7 C8 118.70(19) . . ?
C6 C7 C15 121.24(18) . . ?
C8 C7 C15 119.95(17) . . ?
C7 C8 C9 119.10(16) . . ?
C7 C8 C1 132.25(16) . . ?
C9 C8 C1 108.50(15) . . ?
C7 C8 Zr1 122.00(12) . . ?
C9 C8 Zr1 76.01(10) . . ?
C1 C8 Zr1 71.61(9) . . ?
C4 C9 C3 131.41(18) . . ?
C4 C9 C8 120.79(18) . . ?
C3 C9 C8 107.80(16) . . ?
C4 C9 Zr1 120.22(13) . . ?
C3 C9 Zr1 73.87(10) . . ?
C8 C9 Zr1 71.47(10) . . ?
C22 C18 C19 105.47(16) . . ?
C22 C18 Si1 127.26(14) . . ?
C19 C18 Si1 122.62(14) . . ?
C20 C19 C18 109.15(18) . . ?
C21 C20 C19 108.06(18) . . ?
C20 C21 C22 108.18(18) . . ?
C18 C22 C21 109.05(18) . . ?
O1 C23 C28 119.01(16) . . ?
O1 C23 C24 120.11(17) . . ?
C28 C23 C24 120.87(17) . . ?
C25 C24 C23 118.32(18) . . ?
C25 C24 C29 120.14(18) . . ?
C23 C24 C29 121.54(18) . . ?
C26 C25 C24 121.62(19) . . ?
C27 C26 C25 119.36(19) . . ?
C26 C27 C28 121.32(19) . . ?
C27 C28 C23 118.47(18) . . ?
C27 C28 C30 120.50(18) . . ?
C23 C28 C30 121.00(17) . . ?
C23 O1 Zr1 173.09(12) . . ?
C16 Si1 C17 104.02(10) . . ?
C16 Si1 C18 110.80(10) . . ?
C17 Si1 C18 109.50(9) . . ?
C16 Si1 C1 114.88(8) . . ?
C17 Si1 C1 122.36(9) . . ?
C18 Si1 C1 94.88(7) . . ?
O1 Zr1 Cl1 99.48(4) . . ?
O1 Zr1 C1 128.91(5) . . ?
Cl1 Zr1 C1 117.20(4) . . ?
O1 Zr1 C8 95.33(5) . . ?
Cl1 Zr1 C8 133.58(4) . . ?
C1 Zr1 C8 33.59(5) . . ?
O1 Zr1 C2 133.66(6) . . ?
Cl1 Zr1 C2 85.42(4) . . ?
C1 Zr1 C2 33.16(5) . . ?
C8 Zr1 C2 53.86(6) . . ?
O1 Zr1 C3 103.23(6) . . ?
Cl1 Zr1 C3 80.08(4) . . ?
C1 Zr1 C3 54.66(6) . . ?
C8 Zr1 C3 53.68(6) . . ?
C2 Zr1 C3 31.80(6) . . ?
O1 Zr1 C9 82.09(6) . . ?
Cl1 Zr1 C9 107.05(4) . . ?
C1 Zr1 C9 54.89(6) . . ?
C8 Zr1 C9 32.52(5) . . ?
C2 Zr1 C9 52.98(6) . . ?
C3 Zr1 C9 31.96(6) . . ?
C2A C1A C8A 105.14(14) . . ?
C2A C1A Si1A 120.01(13) . . ?
C8A C1A Si1A 131.35(12) . . ?
C2A C1A Zr1A 74.86(10) . . ?
C8A C1A Zr1A 75.49(9) . . ?
Si1A C1A Zr1A 98.52(7) . . ?
C3A C2A C1A 110.69(16) . . ?
C3A C2A C10A 122.11(17) . . ?
C1A C2A C10A 127.18(17) . . ?
C3A C2A Zr1A 77.60(11) . . ?
C1A C2A Zr1A 71.73(10) . . ?
C10A C2A Zr1A 119.02(14) . . ?
C2A C3A C9A 107.73(15) . . ?
C2A C3A C11A 123.66(18) . . ?
C9A C3A C11A 128.33(18) . . ?
C2A C3A Zr1A 70.54(10) . . ?
C9A C3A Zr1A 75.49(10) . . ?
C11A C3A Zr1A 124.16(14) . . ?
C5A C4A C9A 118.25(17) . . ?
C5A C4A C12A 120.33(18) . . ?
C9A C4A C12A 121.36(19) . . ?
C4A C5A C6A 121.63(17) . . ?
C4A C5A C13A 119.84(19) . . ?
C6A C5A C13A 118.49(19) . . ?
C7A C6A C5A 121.15(18) . . ?
C7A C6A C14A 119.64(19) . . ?
C5A C6A C14A 119.19(18) . . ?
C6A C7A C8A 118.96(17) . . ?
C6A C7A C15A 120.29(17) . . ?
C8A C7A C15A 120.49(16) . . ?
C7A C8A C9A 118.94(15) . . ?
C7A C8A C1A 132.57(15) . . ?
C9A C8A C1A 108.45(15) . . ?
C7A C8A Zr1A 119.63(11) . . ?
C9A C8A Zr1A 77.73(10) . . ?
C1A C8A Zr1A 70.74(9) . . ?
C3A C9A C4A 131.39(17) . . ?
C3A C9A C8A 107.95(15) . . ?
C4A C9A C8A 120.60(17) . . ?
C3A C9A Zr1A 73.01(10) . . ?
C4A C9A Zr1A 124.09(12) . . ?
C8A C9A Zr1A 70.07(9) . . ?
C22A C18A C19A 105.62(17) . . ?
C22A C18A Si1A 126.20(15) . . ?
C19A C18A Si1A 123.42(15) . . ?
C20A C19A C18A 108.88(18) . . ?
C21A C20A C19A 108.27(18) . . ?
C20A C21A C22A 107.97(18) . . ?
C18A C22A C21A 109.19(18) . . ?
O1A C23A C24A 119.63(16) . . ?
O1A C23A C28A 118.97(16) . . ?
C24A C23A C28A 121.35(17) . . ?
C25A C24A C23A 118.17(17) . . ?
C25A C24A C29A 120.72(17) . . ?
C23A C24A C29A 121.07(17) . . ?
C26A C25A C24A 121.43(18) . . ?
C27A C26A C25A 119.23(18) . . ?
C26A C27A C28A 121.63(18) . . ?
C27A C28A C23A 118.12(18) . . ?
C27A C28A C30A 121.21(17) . . ?
C23A C28A C30A 120.54(17) . . ?
C23A O1A Zr1A 166.67(11) . . ?
C17A Si1A C16A 103.67(11) . . ?
C17A Si1A C18A 110.29(11) . . ?
C16A Si1A C18A 111.77(10) . . ?
C17A Si1A C1A 122.00(9) . . ?
C16A Si1A C1A 114.21(9) . . ?
C18A Si1A C1A 94.83(8) . . ?
O1A Zr1A Cl1A 99.23(4) . . ?
O1A Zr1A C1A 127.44(5) . . ?
Cl1A Zr1A C1A 118.97(4) . . ?
O1A Zr1A C2A 133.54(6) . . ?
Cl1A Zr1A C2A 86.68(4) . . ?
C1A Zr1A C2A 33.41(6) . . ?
O1A Zr1A C8A 93.73(5) . . ?
Cl1A Zr1A C8A 133.95(4) . . ?
C1A Zr1A C8A 33.77(5) . . ?
C2A Zr1A C8A 54.06(6) . . ?
O1A Zr1A C3A 103.36(6) . . ?
Cl1A Zr1A C3A 80.52(4) . . ?
C1A Zr1A C3A 54.74(6) . . ?
C2A Zr1A C3A 31.86(6) . . ?
C8A Zr1A C3A 53.47(6) . . ?
O1A Zr1A C9A 81.94(5) . . ?
Cl1A Zr1A C9A 106.60(4) . . ?
C1A Zr1A C9A 54.60(5) . . ?
C2A Zr1A C9A 52.63(6) . . ?
C8A Zr1A C9A 32.20(5) . . ?
C3A Zr1A C9A 31.50(6) . . ?

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
C8 C1 C2 C3 -2.37(19) . . . . ?
Si1 C1 C2 C3 157.58(13) . . . . ?
Zr1 C1 C2 C3 66.89(13) . . . . ?
C8 C1 C2 C10 176.51(17) . . . . ?
Si1 C1 C2 C10 -23.5(2) . . . . ?
Zr1 C1 C2 C10 -114.22(18) . . . . ?
C8 C1 C2 Zr1 -69.27(11) . . . . ?
Si1 C1 C2 Zr1 90.69(11) . . . . ?
C1 C2 C3 C9 2.0(2) . . . . ?
C10 C2 C3 C9 -176.93(17) . . . . ?
Zr1 C2 C3 C9 66.08(13) . . . . ?
C1 C2 C3 C11 176.85(17) . . . . ?
C10 C2 C3 C11 -2.1(3) . . . . ?
Zr1 C2 C3 C11 -119.07(18) . . . . ?
C1 C2 C3 Zr1 -64.08(12) . . . . ?
C10 C2 C3 Zr1 116.99(17) . . . . ?
C9 C4 C5 C6 1.6(3) . . . . ?
C12 C4 C5 C6 -179.41(19) . . . . ?
C9 C4 C5 C13 -178.65(19) . . . . ?
C12 C4 C5 C13 0.4(3) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
C13 C5 C6 C7 178.9(2) . . . . ?
C4 C5 C6 C14 178.7(2) . . . . ?
C13 C5 C6 C14 -1.1(3) . . . . ?
C5 C6 C7 C8 -1.9(3) . . . . ?
C14 C6 C7 C8 178.1(2) . . . . ?
C5 C6 C7 C15 174.28(19) . . . . ?
C14 C6 C7 C15 -5.7(3) . . . . ?
C6 C7 C8 C9 4.6(3) . . . . ?
C15 C7 C8 C9 -171.63(17) . . . . ?
C6 C7 C8 C1 179.65(18) . . . . ?
C15 C7 C8 C1 3.4(3) . . . . ?
C6 C7 C8 Zr1 -86.6(2) . . . . ?
C15 C7 C8 Zr1 97.14(19) . . . . ?
C2 C1 C8 C7 -173.59(18) . . . . ?
Si1 C1 C8 C7 29.6(3) . . . . ?
Zr1 C1 C8 C7 116.9(2) . . . . ?
C2 C1 C8 C9 1.84(19) . . . . ?
Si1 C1 C8 C9 -154.97(14) . . . . ?
Zr1 C1 C8 C9 -67.67(12) . . . . ?
C2 C1 C8 Zr1 69.51(11) . . . . ?
Si1 C1 C8 Zr1 -87.30(14) . . . . ?
C5 C4 C9 C3 -178.50(19) . . . . ?
C12 C4 C9 C3 2.5(3) . . . . ?
C5 C4 C9 C8 1.3(3) . . . . ?
C12 C4 C9 C8 -177.74(18) . . . . ?
C5 C4 C9 Zr1 86.6(2) . . . . ?
C12 C4 C9 Zr1 -92.4(2) . . . . ?
C2 C3 C9 C4 179.01(19) . . . . ?
C11 C3 C9 C4 4.4(3) . . . . ?
Zr1 C3 C9 C4 -116.3(2) . . . . ?
C2 C3 C9 C8 -0.8(2) . . . . ?
C11 C3 C9 C8 -175.34(19) . . . . ?
Zr1 C3 C9 C8 63.87(12) . . . . ?
C2 C3 C9 Zr1 -64.66(13) . . . . ?
C11 C3 C9 Zr1 120.8(2) . . . . ?
C7 C8 C9 C4 -4.4(3) . . . . ?
C1 C8 C9 C4 179.49(16) . . . . ?
Zr1 C8 C9 C4 114.73(17) . . . . ?
C7 C8 C9 C3 175.45(16) . . . . ?
C1 C8 C9 C3 -0.69(19) . . . . ?
Zr1 C8 C9 C3 -65.45(13) . . . . ?
C7 C8 C9 Zr1 -119.10(16) . . . . ?
C1 C8 C9 Zr1 64.77(11) . . . . ?
C22 C18 C19 C20 2.9(2) . . . . ?
Si1 C18 C19 C20 160.24(13) . . . . ?
C18 C19 C20 C21 -2.6(2) . . . . ?
C19 C20 C21 C22 1.3(2) . . . . ?
C19 C18 C22 C21 -2.0(2) . . . . ?
Si1 C18 C22 C21 -158.01(14) . . . . ?
C20 C21 C22 C18 0.5(2) . . . . ?
O1 C23 C24 C25 179.28(17) . . . . ?
C28 C23 C24 C25 -2.0(3) . . . . ?
O1 C23 C24 C29 -1.2(3) . . . . ?
C28 C23 C24 C29 177.51(17) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C29 C24 C25 C26 -179.3(2) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C23 -1.4(3) . . . . ?
C26 C27 C28 C30 176.5(2) . . . . ?
O1 C23 C28 C27 -178.71(17) . . . . ?
C24 C23 C28 C27 2.6(3) . . . . ?
O1 C23 C28 C30 3.4(3) . . . . ?
C24 C23 C28 C30 -175.31(17) . . . . ?
C22 C18 Si1 C16 -36.38(18) . . . . ?
C19 C18 Si1 C16 171.38(14) . . . . ?
C22 C18 Si1 C17 -150.55(16) . . . . ?
C19 C18 Si1 C17 57.21(17) . . . . ?
C22 C18 Si1 C1 82.58(16) . . . . ?
C19 C18 Si1 C1 -69.67(15) . . . . ?
C8A C1A C2A C3A -1.5(2) . . . . ?
Si1A C1A C2A C3A 159.70(13) . . . . ?
Zr1A C1A C2A C3A 68.51(14) . . . . ?
C8A C1A C2A C10A 176.99(19) . . . . ?
Si1A C1A C2A C10A -21.8(3) . . . . ?
Zr1A C1A C2A C10A -113.0(2) . . . . ?
C8A C1A C2A Zr1A -70.00(11) . . . . ?
Si1A C1A C2A Zr1A 91.20(11) . . . . ?
C1A C2A C3A C9A 2.1(2) . . . . ?
C10A C2A C3A C9A -176.43(18) . . . . ?
Zr1A C2A C3A C9A 66.92(13) . . . . ?
C1A C2A C3A C11A 176.52(18) . . . . ?
C10A C2A C3A C11A -2.0(3) . . . . ?
Zr1A C2A C3A C11A -118.70(19) . . . . ?
C1A C2A C3A Zr1A -64.78(13) . . . . ?
C10A C2A C3A Zr1A 116.65(19) . . . . ?
C9A C4A C5A C6A 3.5(3) . . . . ?
C12A C4A C5A C6A -173.77(18) . . . . ?
C9A C4A C5A C13A -179.01(18) . . . . ?
C12A C4A C5A C13A 3.7(3) . . . . ?
C4A C5A C6A C7A 2.7(3) . . . . ?
C13A C5A C6A C7A -174.76(18) . . . . ?
C4A C5A C6A C14A -178.85(19) . . . . ?
C13A C5A C6A C14A 3.7(3) . . . . ?
C5A C6A C7A C8A -6.9(3) . . . . ?
C14A C6A C7A C8A 174.66(17) . . . . ?
C5A C6A C7A C15A 167.22(17) . . . . ?
C14A C6A C7A C15A -11.2(3) . . . . ?
C6A C7A C8A C9A 4.9(2) . . . . ?
C15A C7A C8A C9A -169.29(16) . . . . ?
C6A C7A C8A C1A -177.57(18) . . . . ?
C15A C7A C8A C1A 8.3(3) . . . . ?
C6A C7A C8A Zr1A -87.15(18) . . . . ?
C15A C7A C8A Zr1A 98.71(18) . . . . ?
C2A C1A C8A C7A -177.49(18) . . . . ?
Si1A C1A C8A C7A 24.3(3) . . . . ?
Zr1A C1A C8A C7A 112.96(19) . . . . ?
C2A C1A C8A C9A 0.27(19) . . . . ?
Si1A C1A C8A C9A -157.90(14) . . . . ?
Zr1A C1A C8A C9A -69.27(12) . . . . ?
C2A C1A C8A Zr1A 69.54(12) . . . . ?
Si1A C1A C8A Zr1A -88.63(14) . . . . ?
C2A C3A C9A C4A 175.57(18) . . . . ?
C11A C3A C9A C4A 1.5(3) . . . . ?
Zr1A C3A C9A C4A -120.8(2) . . . . ?
C2A C3A C9A C8A -1.9(2) . . . . ?
C11A C3A C9A C8A -175.94(19) . . . . ?
Zr1A C3A C9A C8A 61.73(12) . . . . ?
C2A C3A C9A Zr1A -63.64(13) . . . . ?
C11A C3A C9A Zr1A 122.3(2) . . . . ?
C5A C4A C9A C3A 177.33(19) . . . . ?
C12A C4A C9A C3A -5.4(3) . . . . ?
C5A C4A C9A C8A -5.5(3) . . . . ?
C12A C4A C9A C8A 171.81(18) . . . . ?
C5A C4A C9A Zr1A 80.1(2) . . . . ?
C12A C4A C9A Zr1A -102.65(19) . . . . ?
C7A C8A C9A C3A 179.12(15) . . . . ?
C1A C8A C9A C3A 1.00(19) . . . . ?
Zr1A C8A C9A C3A -63.63(13) . . . . ?
C7A C8A C9A C4A 1.3(2) . . . . ?
C1A C8A C9A C4A -176.80(15) . . . . ?
Zr1A C8A C9A C4A 118.57(16) . . . . ?
C7A C8A C9A Zr1A -117.25(15) . . . . ?
C1A C8A C9A Zr1A 64.63(11) . . . . ?
C22A C18A C19A C20A 2.7(2) . . . . ?
Si1A C18A C19A C20A 159.56(13) . . . . ?
C18A C19A C20A C21A -2.5(2) . . . . ?
C19A C20A C21A C22A 1.2(2) . . . . ?
C19A C18A C22A C21A -2.0(2) . . . . ?
Si1A C18A C22A C21A -157.98(14) . . . . ?
C20A C21A C22A C18A 0.5(2) . . . . ?
O1A C23A C24A C25A -179.87(16) . . . . ?
C28A C23A C24A C25A -2.6(3) . . . . ?
O1A C23A C24A C29A -2.2(3) . . . . ?
C28A C23A C24A C29A 175.09(17) . . . . ?
C23A C24A C25A C26A 0.3(3) . . . . ?
C29A C24A C25A C26A -177.39(18) . . . . ?
C24A C25A C26A C27A 1.4(3) . . . . ?
C25A C26A C27A C28A -0.8(3) . . . . ?
C26A C27A C28A C23A -1.4(3) . . . . ?
C26A C27A C28A C30A 174.58(19) . . . . ?
O1A C23A C28A C27A -179.58(16) . . . . ?
C24A C23A C28A C27A 3.1(3) . . . . ?
O1A C23A C28A C30A 4.4(3) . . . . ?
C24A C23A C28A C30A -172.87(17) . . . . ?
C24A C23A O1A Zr1A -95.8(5) . . . . ?
C28A C23A O1A Zr1A 86.9(5) . . . . ?
C22A C18A Si1A C17A -151.72(16) . . . . ?
C19A C18A Si1A C17A 56.30(17) . . . . ?
C22A C18A Si1A C16A -36.94(18) . . . . ?
C19A C18A Si1A C16A 171.07(15) . . . . ?
C22A C18A Si1A C1A 81.54(16) . . . . ?
C19A C18A Si1A C1A -70.45(15) . . . . ?
C2A C1A Si1A C17A 160.37(15) . . . . ?
C8A C1A Si1A C17A -44.1(2) . . . . ?
Zr1A C1A Si1A C17A -122.25(11) . . . . ?
C2A C1A Si1A C16A 34.46(18) . . . . ?
C8A C1A Si1A C16A -170.03(17) . . . . ?
Zr1A C1A Si1A C16A 111.83(10) . . . . ?
C2A C1A Si1A C18A -82.04(15) . . . . ?
C8A C1A Si1A C18A 73.48(17) . . . . ?
Zr1A C1A Si1A C18A -4.66(8) . . . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.055

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_028ZRT15
_database_code_depnum_ccdc_archive 'CCDC 1848865'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_DIFMX01_028ZRT15            
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: 
 Highest peak    6.25  at  0.2527  0.4895  0.3683  [  1.03 A from HF1 ]
 Deepest hole   -2.13  at  0.2226  0.8437  0.1418  [  0.80 A from HF1 ]
;
_vrf_DIFMX02_028ZRT15            
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: 
 Highest peak    6.25  at  0.2527  0.4895  0.3683  [  1.03 A from HF1 ]
 Deepest hole   -2.13  at  0.2226  0.8437  0.1418  [  0.80 A from HF1 ]
;
_vrf_PLAT094_028ZRT15            
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.93 Report
RESPONSE: 
 Highest peak    6.25  at  0.2527  0.4895  0.3683  [  1.03 A from HF1 ]
 Deepest hole   -2.13  at  0.2226  0.8437  0.1418  [  0.80 A from HF1 ]
;
_vrf_PLAT097_028ZRT15            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.25 eA-3  
RESPONSE: 
 Highest peak    6.25  at  0.2527  0.4895  0.3683  [  1.03 A from HF1 ]
 Deepest hole   -2.13  at  0.2226  0.8437  0.1418  [  0.80 A from HF1 ]
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H28 Cl2 Hf Si'
_chemical_formula_sum            'C22 H28 Cl2 Hf Si'
_chemical_formula_weight         569.92

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        I2/c
_space_group_name_Hall           '-I 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.4820(3)
_cell_length_b                   10.3037(2)
_cell_length_c                   27.3060(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.2610(10)
_cell_angle_gamma                90
_cell_volume                     4221.67(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    33465
_cell_measurement_theta_min      5.097
_cell_measurement_theta_max      27.485

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.256
_shelx_estimated_absorpt_T_min   0.506
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
Multi-scan from symmetry-related measurements using
Sortav (Blessing 1995)
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 9
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            9301
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         5.243
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4806
_reflns_number_gt                4013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+45.8691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4806
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1048
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1017(4) 1.0443(6) 0.1214(2) 0.0231(12) Uani 1 1 d . . . . .
C2 C 0.0816(4) 0.9319(6) 0.1476(2) 0.0249(12) Uani 1 1 d . . . . .
C3 C 0.0832(4) 0.8188(6) 0.1191(2) 0.0249(12) Uani 1 1 d . . . . .
C4 C 0.1105(4) 0.7826(5) 0.0293(2) 0.0220(12) Uani 1 1 d . . . . .
C5 C 0.1183(4) 0.8492(6) -0.0128(2) 0.0229(12) Uani 1 1 d . . . . .
C6 C 0.1244(4) 0.9876(6) -0.0135(2) 0.0230(12) Uani 1 1 d . . . . .
C7 C 0.1184(4) 1.0616(6) 0.0276(2) 0.0205(11) Uani 1 1 d . . . . .
C8 C 0.1093(4) 0.9970(5) 0.0722(2) 0.0204(11) Uani 1 1 d . . . . .
C9 C 0.1030(4) 0.8571(6) 0.0723(2) 0.0200(11) Uani 1 1 d . . . . .
C10 C 0.0515(6) 0.9300(7) 0.1962(2) 0.0384(17) Uani 1 1 d . . . . .
H10A H -0.0137 0.9246 0.1884 0.058 Uiso 1 1 calc R U . . .
H10B H 0.0713 1.0095 0.2154 0.058 Uiso 1 1 calc R U . . .
H10C H 0.0773 0.8545 0.2164 0.058 Uiso 1 1 calc R U . . .
C11 C 0.0524(5) 0.6884(7) 0.1322(3) 0.0357(15) Uani 1 1 d . . . . .
H11A H 0.0194 0.6984 0.1583 0.053 Uiso 1 1 calc R U . . .
H11B H 0.1042 0.6322 0.1448 0.053 Uiso 1 1 calc R U . . .
H11C H 0.0135 0.6493 0.1020 0.053 Uiso 1 1 calc R U . . .
C12 C 0.1102(5) 0.6360(6) 0.0314(3) 0.0359(15) Uani 1 1 d . . . . .
H12A H 0.0486 0.6046 0.0240 0.054 Uiso 1 1 calc R U . . .
H12B H 0.1422 0.6071 0.0652 0.054 Uiso 1 1 calc R U . . .
H12C H 0.1398 0.6013 0.0063 0.054 Uiso 1 1 calc R U . . .
C13 C 0.1156(5) 0.7757(7) -0.0613(2) 0.0352(15) Uani 1 1 d . . . . .
H13A H 0.1757 0.7449 -0.0610 0.053 Uiso 1 1 calc R U . . .
H13B H 0.0943 0.8333 -0.0903 0.053 Uiso 1 1 calc R U . . .
H13C H 0.0753 0.7013 -0.0639 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1394(5) 1.0529(7) -0.0604(2) 0.0322(14) Uani 1 1 d . . . . .
H14A H 0.0831 1.0561 -0.0864 0.048 Uiso 1 1 calc R U . . .
H14B H 0.1834 1.0035 -0.0731 0.048 Uiso 1 1 calc R U . . .
H14C H 0.1614 1.1413 -0.0521 0.048 Uiso 1 1 calc R U . . .
C15 C 0.1148(4) 1.2078(6) 0.0241(2) 0.0265(13) Uani 1 1 d . . . . .
H15A H 0.1754 1.2424 0.0296 0.040 Uiso 1 1 calc R U . . .
H15B H 0.0869 1.2424 0.0499 0.040 Uiso 1 1 calc R U . . .
H15C H 0.0796 1.2337 -0.0094 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1780(6) 1.3432(6) 0.1323(3) 0.0407(18) Uani 1 1 d . . . . .
H16A H 0.1262 1.3796 0.1081 0.061 Uiso 1 1 calc R U . . .
H16B H 0.2244 1.3219 0.1149 0.061 Uiso 1 1 calc R U . . .
H16C H 0.2012 1.4070 0.1589 0.061 Uiso 1 1 calc R U . . .
C17 C 0.0691(5) 1.2490(9) 0.2003(3) 0.0457(18) Uani 1 1 d . . . . .
H17A H 0.0721 1.3437 0.2037 0.069 Uiso 1 1 calc R U . . .
H17B H 0.0877 1.2091 0.2339 0.069 Uiso 1 1 calc R U . . .
H17C H 0.0078 1.2230 0.1843 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2508(4) 1.1149(6) 0.1960(2) 0.0240(12) Uani 1 1 d . . . . .
C19 C 0.3276(4) 1.1126(6) 0.1760(2) 0.0261(12) Uani 1 1 d . . . . .
H19 H 0.3393 1.1716 0.1517 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3837(5) 1.0085(7) 0.1979(2) 0.0332(15) Uani 1 1 d . . . . .
H20 H 0.4393 0.9864 0.1912 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3424(5) 0.9445(7) 0.2310(2) 0.0343(15) Uani 1 1 d . . . . .
H21 H 0.3653 0.8711 0.2511 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2616(5) 1.0067(6) 0.2296(2) 0.0297(14) Uani 1 1 d . . . . .
H22 H 0.2202 0.9808 0.2482 0.036 Uiso 1 1 calc R U . . .
Cl1 Cl 0.31958(10) 0.92831(14) 0.07851(5) 0.0263(3) Uani 1 1 d . . . . .
Cl2 Cl 0.27448(11) 0.69404(14) 0.16698(6) 0.0312(3) Uani 1 1 d . . . . .
Hf1 Hf 0.23937(2) 0.91778(2) 0.14358(2) 0.01954(10) Uani 1 1 d . . . . .
Si1 Si 0.14449(12) 1.19437(16) 0.16075(6) 0.0253(3) Uani 1 1 d . . . . .


_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
C1 C2 1.437(8) . ?
C1 C8 1.460(8) . ?
C1 Si1 1.907(6) . ?
C1 Hf1 2.444(6) . ?
C2 C3 1.405(8) . ?
C2 C10 1.511(9) . ?
C2 Hf1 2.476(6) . ?
C3 C9 1.441(8) . ?
C3 C11 1.499(8) . ?
C3 Hf1 2.556(6) . ?
C4 C5 1.371(8) . ?
C4 C9 1.429(8) . ?
C4 C12 1.511(8) . ?
C5 C6 1.429(9) . ?
C5 C13 1.517(8) . ?
C6 C7 1.378(8) . ?
C6 C14 1.516(8) . ?
C7 C8 1.425(8) . ?
C7 C15 1.510(8) . ?
C8 C9 1.446(8) . ?
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 Si1 1.850(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.863(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.427(9) . ?
C18 C22 1.428(8) . ?
C18 Si1 1.877(6) . ?
C19 C20 1.416(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(10) . ?
C21 Hf1 2.539(6) . ?
C21 H21 0.9500 . ?
C22 Hf1 2.465(6) . ?
C22 H22 0.9500 . ?
Cl1 Hf1 2.4080(15) . ?
Cl2 Hf1 2.4181(15) . ?

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
C2 C1 C8 105.4(5) . . ?
C2 C1 Si1 117.4(4) . . ?
C8 C1 Si1 134.0(5) . . ?
C2 C1 Hf1 74.3(3) . . ?
C8 C1 Hf1 77.8(3) . . ?
Si1 C1 Hf1 97.6(2) . . ?
C3 C2 C1 110.9(5) . . ?
C3 C2 C10 121.8(6) . . ?
C1 C2 C10 126.9(6) . . ?
C3 C2 Hf1 76.9(4) . . ?
C1 C2 Hf1 71.8(3) . . ?
C10 C2 Hf1 124.0(5) . . ?
C2 C3 C9 107.6(5) . . ?
C2 C3 C11 124.1(6) . . ?
C9 C3 C11 127.3(5) . . ?
C2 C3 Hf1 70.7(3) . . ?
C9 C3 Hf1 74.3(3) . . ?
C11 C3 Hf1 129.2(4) . . ?
C5 C4 C9 117.5(5) . . ?
C5 C4 C12 122.2(6) . . ?
C9 C4 C12 120.3(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 C13 119.6(6) . . ?
C6 C5 C13 118.4(5) . . ?
C7 C6 C5 121.7(5) . . ?
C7 C6 C14 119.8(6) . . ?
C5 C6 C14 118.5(5) . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 C15 120.7(5) . . ?
C8 C7 C15 120.6(5) . . ?
C7 C8 C9 119.2(5) . . ?
C7 C8 C1 132.6(5) . . ?
C9 C8 C1 108.1(5) . . ?
C4 C9 C3 131.2(5) . . ?
C4 C9 C8 121.0(5) . . ?
C3 C9 C8 107.6(5) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C22 104.8(6) . . ?
C19 C18 Si1 121.3(4) . . ?
C22 C18 Si1 128.3(5) . . ?
C20 C19 C18 109.5(6) . . ?
C20 C19 H19 125.3 . . ?
C18 C19 H19 125.3 . . ?
C21 C20 C19 107.5(6) . . ?
C21 C20 H20 126.2 . . ?
C19 C20 H20 126.2 . . ?
C20 C21 C22 108.3(6) . . ?
C20 C21 Hf1 73.9(4) . . ?
C22 C21 Hf1 70.9(3) . . ?
C20 C21 H21 125.8 . . ?
C22 C21 H21 125.8 . . ?
Hf1 C21 H21 121.1 . . ?
C21 C22 C18 109.8(6) . . ?
C21 C22 Hf1 76.7(4) . . ?
C18 C22 Hf1 73.2(3) . . ?
C21 C22 H22 125.1 . . ?
C18 C22 H22 125.1 . . ?
Hf1 C22 H22 116.8 . . ?
Cl1 Hf1 Cl2 96.59(5) . . ?
Cl1 Hf1 C1 111.67(14) . . ?
Cl2 Hf1 C1 134.41(16) . . ?
Cl1 Hf1 C22 135.23(16) . . ?
Cl2 Hf1 C22 97.63(16) . . ?
C1 Hf1 C22 87.0(2) . . ?
Cl1 Hf1 C2 136.38(14) . . ?
Cl2 Hf1 C2 101.78(15) . . ?
C1 Hf1 C2 34.0(2) . . ?
C22 Hf1 C2 81.0(2) . . ?
Cl1 Hf1 C21 111.74(18) . . ?
Cl2 Hf1 C21 78.85(16) . . ?
C1 Hf1 C21 118.9(2) . . ?
C22 Hf1 C21 32.4(2) . . ?
C2 Hf1 C21 110.5(2) . . ?
Cl1 Hf1 C3 116.83(14) . . ?
Cl2 Hf1 C3 79.95(14) . . ?
C1 Hf1 C3 55.8(2) . . ?
C22 Hf1 C3 107.4(2) . . ?
C2 Hf1 C3 32.4(2) . . ?
C21 Hf1 C3 128.6(2) . . ?
C16 Si1 C17 105.9(4) . . ?
C16 Si1 C18 106.0(3) . . ?
C17 Si1 C18 115.4(3) . . ?
C16 Si1 C1 122.0(3) . . ?
C17 Si1 C1 113.1(3) . . ?
C18 Si1 C1 94.3(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
C8 C1 C2 C3 4.5(7) . . . . ?
Si1 C1 C2 C3 -158.2(4) . . . . ?
Hf1 C1 C2 C3 -67.7(5) . . . . ?
C8 C1 C2 C10 -168.5(6) . . . . ?
Si1 C1 C2 C10 28.9(9) . . . . ?
Hf1 C1 C2 C10 119.3(7) . . . . ?
C8 C1 C2 Hf1 72.2(4) . . . . ?
Si1 C1 C2 Hf1 -90.5(4) . . . . ?
C1 C2 C3 C9 -1.2(7) . . . . ?
C10 C2 C3 C9 172.1(6) . . . . ?
Hf1 C2 C3 C9 -65.7(4) . . . . ?
C1 C2 C3 C11 -170.8(6) . . . . ?
C10 C2 C3 C11 2.6(10) . . . . ?
Hf1 C2 C3 C11 124.8(6) . . . . ?
C1 C2 C3 Hf1 64.4(4) . . . . ?
C10 C2 C3 Hf1 -122.2(6) . . . . ?
C9 C4 C5 C6 3.9(8) . . . . ?
C12 C4 C5 C6 -175.8(6) . . . . ?
C9 C4 C5 C13 -172.9(5) . . . . ?
C12 C4 C5 C13 7.4(9) . . . . ?
C4 C5 C6 C7 -3.2(9) . . . . ?
C13 C5 C6 C7 173.6(6) . . . . ?
C4 C5 C6 C14 175.8(6) . . . . ?
C13 C5 C6 C14 -7.4(8) . . . . ?
C5 C6 C7 C8 2.4(8) . . . . ?
C14 C6 C7 C8 -176.6(5) . . . . ?
C5 C6 C7 C15 -173.1(5) . . . . ?
C14 C6 C7 C15 7.9(9) . . . . ?
C6 C7 C8 C9 -2.5(8) . . . . ?
C15 C7 C8 C9 173.1(5) . . . . ?
C6 C7 C8 C1 179.7(6) . . . . ?
C15 C7 C8 C1 -4.8(10) . . . . ?
C2 C1 C8 C7 172.1(6) . . . . ?
Si1 C1 C8 C7 -29.5(10) . . . . ?
Hf1 C1 C8 C7 -118.3(6) . . . . ?
C2 C1 C8 C9 -6.0(6) . . . . ?
Si1 C1 C8 C9 152.4(5) . . . . ?
Hf1 C1 C8 C9 63.7(4) . . . . ?
C5 C4 C9 C3 171.3(6) . . . . ?
C12 C4 C9 C3 -9.0(10) . . . . ?
C5 C4 C9 C8 -3.9(8) . . . . ?
C12 C4 C9 C8 175.7(5) . . . . ?
C2 C3 C9 C4 -178.3(6) . . . . ?
C11 C3 C9 C4 -9.2(11) . . . . ?
Hf1 C3 C9 C4 118.4(6) . . . . ?
C2 C3 C9 C8 -2.6(6) . . . . ?
C11 C3 C9 C8 166.5(6) . . . . ?
Hf1 C3 C9 C8 -65.9(4) . . . . ?
C7 C8 C9 C4 3.3(8) . . . . ?
C1 C8 C9 C4 -178.4(5) . . . . ?
C7 C8 C9 C3 -173.0(5) . . . . ?
C1 C8 C9 C3 5.4(6) . . . . ?
C22 C18 C19 C20 -1.5(7) . . . . ?
Si1 C18 C19 C20 -157.2(4) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C19 C20 C21 Hf1 63.4(4) . . . . ?
C20 C21 C22 C18 -1.4(7) . . . . ?
Hf1 C21 C22 C18 -66.4(4) . . . . ?
C20 C21 C22 Hf1 64.9(5) . . . . ?
C19 C18 C22 C21 1.8(7) . . . . ?
Si1 C18 C22 C21 155.1(5) . . . . ?
C19 C18 C22 Hf1 -66.9(4) . . . . ?
Si1 C18 C22 Hf1 86.5(5) . . . . ?
C19 C18 Si1 C16 -39.2(6) . . . . ?
C22 C18 Si1 C16 171.3(5) . . . . ?
C19 C18 Si1 C17 -156.1(5) . . . . ?
C22 C18 Si1 C17 54.5(7) . . . . ?
C19 C18 Si1 C1 85.8(5) . . . . ?
C22 C18 Si1 C1 -63.7(6) . . . . ?

_refine_diff_density_max         6.249
_refine_diff_density_min         -2.134
_refine_diff_density_rms         0.201

_shelxl_version_number           2014-3

