# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2542331'
loop_
_audit_author_name
_audit_author_address
'Dmitry Uborsky'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2026-03-30 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 Cl2 Si Zr'
_chemical_formula_sum            'C28 H30 Cl2 Si Zr'
_chemical_formula_weight         556.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.7981(5)
_cell_length_b                   19.7102(12)
_cell_length_c                   14.1522(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.1560(10)
_cell_angle_gamma                90.00
_cell_volume                     2453.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    874
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  "Bruker APEX II CCD area detector'"
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29835
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         29.00
_reflns_number_total             6509
_reflns_number_gt                5868
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0398P)²+4.5586P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6509
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0919
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.14984(2) 0.570377(9) 0.272965(14) 0.01812(6) Uani 1 1 d . A .
Cl1 Cl 0.08718(7) 0.46235(3) 0.34414(5) 0.03239(13) Uani 1 1 d . . .
Cl2 Cl 0.42484(7) 0.56118(3) 0.28144(7) 0.04517(19) Uani 1 1 d . . .
Si1 Si -0.07627(8) 0.69133(3) 0.18864(5) 0.02645(14) Uani 1 1 d . A .
C1 C 0.0078(2) 0.67474(10) 0.30961(15) 0.0190(4) Uani 1 1 d . . .
C2 C 0.1627(2) 0.69152(10) 0.33762(14) 0.0182(4) Uani 1 1 d . . .
C3 C 0.2678(3) 0.74020(11) 0.30336(15) 0.0229(4) Uani 1 1 d . . .
H3A H 0.2429 0.7672 0.2496 0.027 Uiso 1 1 calc R . .
C4 C 0.4051(3) 0.74732(12) 0.34926(18) 0.0279(5) Uani 1 1 d . . .
H4A H 0.4743 0.7807 0.3279 0.033 Uiso 1 1 calc R . .
C5 C 0.4470(3) 0.70638(13) 0.4276(2) 0.0359(6) Uani 1 1 d . A .
H5A H 0.5434 0.7134 0.4574 0.043 Uiso 1 1 calc R . .
C6 C 0.3545(3) 0.65753(13) 0.4616(2) 0.0379(6) Uani 1 1 d . . .
C7 C 0.2065(3) 0.65075(11) 0.41779(15) 0.0231(4) Uani 1 1 d . A .
C8 C 0.0807(3) 0.60881(11) 0.43947(15) 0.0251(4) Uani 1 1 d . . .
H8A H 0.0742 0.5786 0.4960 0.030 Uiso 1 1 calc R A .
C9 C -0.0412(2) 0.62476(10) 0.37708(14) 0.0202(4) Uani 1 1 d . A .
C10 C -0.1961(3) 0.59307(13) 0.38598(18) 0.0289(5) Uani 1 1 d . . .
H10A H -0.2726 0.6288 0.3923 0.043 Uiso 1 1 calc R A .
H10B H -0.1969 0.5638 0.4419 0.043 Uiso 1 1 calc R . .
H10C H -0.2195 0.5660 0.3295 0.043 Uiso 1 1 calc R . .
C11 C 0.0124(3) 0.61522(12) 0.13268(15) 0.0274(5) Uani 1 1 d . . .
C12 C -0.0437(3) 0.54624(12) 0.14059(15) 0.0246(4) Uani 1 1 d . A .
C13 C -0.1907(3) 0.51914(12) 0.15914(15) 0.0240(4) Uani 1 1 d . . .
H13A H -0.2731 0.5482 0.1738 0.029 Uiso 1 1 calc R A .
C14 C -0.2097(3) 0.45034(13) 0.15526(17) 0.0287(5) Uani 1 1 d . A .
H14A H -0.3078 0.4320 0.1657 0.034 Uiso 1 1 calc R . .
C15 C -0.0888(3) 0.40550(14) 0.1363(2) 0.0399(6) Uani 1 1 d . . .
H15A H -0.1074 0.3580 0.1352 0.048 Uiso 1 1 calc R A .
C16 C 0.0542(4) 0.42885(16) 0.1196(3) 0.0572(11) Uani 1 1 d . A .
C17 C 0.0767(3) 0.50015(15) 0.1202(2) 0.0389(7) Uani 1 1 d . . .
C18 C 0.2073(3) 0.53966(17) 0.1007(2) 0.0490(9) Uani 1 1 d . A .
H18A H 0.3062 0.5213 0.0781 0.059 Uiso 1 1 calc R . .
C19 C 0.1686(3) 0.60843(15) 0.10469(17) 0.0381(7) Uani 1 1 d . A .
C20 C 0.2789(4) 0.66391(19) 0.0783(2) 0.0527(9) Uani 1 1 d . . .
H20A H 0.2370 0.6897 0.0246 0.079 Uiso 1 1 calc R A .
H20B H 0.3760 0.6436 0.0609 0.079 Uiso 1 1 calc R . .
H20C H 0.2950 0.6944 0.1323 0.079 Uiso 1 1 calc R . .
C21 C -0.2880(3) 0.69219(14) 0.1850(2) 0.0420(7) Uani 1 1 d . . .
H21A H -0.3245 0.6887 0.1193 0.063 Uiso 1 1 calc R A .
H21B H -0.3246 0.7346 0.2126 0.063 Uiso 1 1 calc R . .
H21C H -0.3264 0.6537 0.2213 0.063 Uiso 1 1 calc R . .
C22 C -0.0176(4) 0.77349(15) 0.1341(2) 0.0486(8) Uani 1 1 d . . .
H22A H -0.0713 0.7794 0.0734 0.073 Uiso 1 1 calc R A .
H22B H 0.0923 0.7731 0.1241 0.073 Uiso 1 1 calc R . .
H22C H -0.0431 0.8110 0.1764 0.073 Uiso 1 1 calc R . .
C1R C 0.4179(4) 0.60606(19) 0.5290(3) 0.0217(7) Uiso 0.60 1 d P A 1
H1RA H 0.4470 0.5615 0.5010 0.026 Uiso 0.60 1 calc PR A 1
C2R C 0.3543(6) 0.6035(3) 0.6249(4) 0.0434(11) Uiso 0.60 1 d P A 1
H2RA H 0.2749 0.6370 0.6405 0.052 Uiso 0.60 1 calc PR A 1
H2RB H 0.3404 0.5582 0.6538 0.052 Uiso 0.60 1 calc PR A 1
C3R C 0.5088(7) 0.6281(3) 0.6153(4) 0.0399(11) Uiso 0.60 1 d P A 1
H3RA H 0.5928 0.5983 0.6375 0.048 Uiso 0.60 1 calc PR A 1
H3RB H 0.5272 0.6773 0.6241 0.048 Uiso 0.60 1 calc PR A 1
C1R' C 0.3578(8) 0.6203(3) 0.5615(5) 0.0312(12) Uiso 0.40 1 d P A 2
H1RB H 0.2890 0.5804 0.5693 0.037 Uiso 0.40 1 calc PR A 2
C2R' C 0.5409(10) 0.6095(5) 0.5891(6) 0.0454(18) Uiso 0.40 1 d P A 2
H2RC H 0.5752 0.5641 0.6102 0.054 Uiso 0.40 1 calc PR A 2
H2RD H 0.6167 0.6366 0.5546 0.054 Uiso 0.40 1 calc PR A 2
C3R' C 0.4396(9) 0.6426(4) 0.6419(6) 0.0415(15) Uiso 0.40 1 d P A 2
H3RC H 0.4542 0.6923 0.6476 0.050 Uiso 0.40 1 calc PR A 2
H3RD H 0.4133 0.6208 0.7024 0.050 Uiso 0.40 1 calc PR A 2
C4R C 0.1765(5) 0.3926(2) 0.0747(3) 0.0236(9) Uani 0.50 1 d P A 1
H4RA H 0.1971 0.4013 0.0066 0.028 Uiso 0.50 1 calc PR A 1
C5R C 0.1998(13) 0.3238(4) 0.1132(8) 0.041(2) Uani 0.50 1 d P A 1
H5RA H 0.2369 0.2883 0.0697 0.049 Uiso 0.50 1 calc PR A 1
H5RB H 0.1277 0.3075 0.1610 0.049 Uiso 0.50 1 calc PR A 1
C6R C 0.3077(6) 0.3787(2) 0.1416(4) 0.0309(10) Uani 0.50 1 d P A 1
H6RA H 0.4111 0.3775 0.1154 0.037 Uiso 0.50 1 calc PR A 1
H6RB H 0.3018 0.3967 0.2068 0.037 Uiso 0.50 1 calc PR A 1
C4R' C 0.1980(6) 0.3741(2) 0.1360(3) 0.0265(9) Uani 0.50 1 d P A 2
H4RB H 0.2535 0.3751 0.1984 0.032 Uiso 0.50 1 calc PR A 2
C5R' C 0.1904(11) 0.3084(5) 0.0847(6) 0.0293(15) Uani 0.50 1 d P A 2
H5RC H 0.0961 0.2979 0.0481 0.035 Uiso 0.50 1 calc PR A 2
H5RD H 0.2413 0.2687 0.1142 0.035 Uiso 0.50 1 calc PR A 2
C6R' C 0.2894(6) 0.3654(2) 0.0497(3) 0.0286(9) Uani 0.50 1 d P A 2
H6RC H 0.4009 0.3605 0.0578 0.034 Uiso 0.50 1 calc PR A 2
H6RD H 0.2557 0.3897 -0.0083 0.034 Uiso 0.50 1 calc PR A 2


_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
Zr1 Cl1 2.4237(6) . ?
Zr1 Cl2 2.4268(6) . ?
Zr1 C1 2.467(2) . ?
Zr1 C11 2.467(2) . ?
Zr1 C9 2.499(2) . ?
Zr1 C19 2.505(3) . ?
Zr1 C12 2.551(2) . ?
Zr1 C2 2.5587(19) . ?
Zr1 C8 2.560(2) . ?
Zr1 C18 2.573(3) . ?
Zr1 C7 2.630(2) . ?
Zr1 C17 2.635(2) . ?
Si1 C21 1.863(3) . ?
Si1 C22 1.871(3) . ?
Si1 C11 1.874(3) . ?
Si1 C1 1.880(2) . ?
C1 C9 1.444(3) . ?
C1 C2 1.450(3) . ?
C2 C3 1.424(3) . ?
C2 C7 1.437(3) . ?
C3 C4 1.368(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.414(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.355(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.437(3) . ?
C6 C1R 1.493(4) . ?
C6 C1R' 1.593(7) . ?
C7 C8 1.419(3) . ?
C8 C9 1.411(3) . ?
C8 H8A 1.0000 . ?
C9 C10 1.507(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C19 1.444(4) . ?
C11 C12 1.451(3) . ?
C12 C17 1.429(4) . ?
C12 C13 1.429(3) . ?
C13 C14 1.367(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.413(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.365(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.419(4) . ?
C16 C4R 1.449(5) . ?
C16 C4R' 1.675(6) . ?
C17 C18 1.420(3) . ?
C18 C19 1.399(5) . ?
C18 H18A 1.0000 . ?
C19 C20 1.514(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1R C2R 1.479(6) . ?
C1R C3R 1.509(6) . ?
C1R H1RA 1.0000 . ?
C2R C3R 1.453(7) . ?
C2R H2RA 0.9900 . ?
C2R H2RB 0.9900 . ?
C3R H3RA 0.9900 . ?
C3R H3RB 0.9900 . ?
C1R' C3R' 1.404(10) . ?
C1R' C2R' 1.663(11) . ?
C1R' H1RB 1.0000 . ?
C2R' C3R' 1.343(11) . ?
C2R' H2RC 0.9900 . ?
C2R' H2RD 0.9900 . ?
C3R' H3RC 0.9900 . ?
C3R' H3RD 0.9900 . ?
C4R C5R 1.474(11) . ?
C4R C6R 1.503(6) . ?
C4R H4RA 1.0000 . ?
C5R C6R 1.489(10) . ?
C5R H5RA 0.9900 . ?
C5R H5RB 0.9900 . ?
C6R H6RA 0.9900 . ?
C6R H6RB 0.9900 . ?
C4R' C5R' 1.486(8) . ?
C4R' C6R' 1.487(7) . ?
C4R' H4RB 1.0000 . ?
C5R' C6R' 1.511(11) . ?
C5R' H5RC 0.9900 . ?
C5R' H5RD 0.9900 . ?
C6R' H6RC 0.9900 . ?
C6R' H6RD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zr1 Cl2 98.56(2) . . ?
Cl1 Zr1 C1 121.64(5) . . ?
Cl2 Zr1 C1 124.09(5) . . ?
Cl1 Zr1 C11 122.49(5) . . ?
Cl2 Zr1 C11 122.58(6) . . ?
C1 Zr1 C11 68.18(8) . . ?
Cl1 Zr1 C9 88.30(5) . . ?
Cl2 Zr1 C9 133.20(5) . . ?
C1 Zr1 C9 33.79(7) . . ?
C11 Zr1 C9 89.78(8) . . ?
Cl1 Zr1 C19 132.68(6) . . ?
Cl2 Zr1 C19 89.12(7) . . ?
C1 Zr1 C19 89.63(9) . . ?
C11 Zr1 C19 33.75(9) . . ?
C9 Zr1 C19 119.34(9) . . ?
Cl1 Zr1 C12 89.28(5) . . ?
Cl2 Zr1 C12 132.25(6) . . ?
C1 Zr1 C12 88.65(7) . . ?
C11 Zr1 C12 33.57(7) . . ?
C9 Zr1 C12 93.80(7) . . ?
C19 Zr1 C12 54.08(7) . . ?
Cl1 Zr1 C2 132.84(5) . . ?
Cl2 Zr1 C2 90.87(5) . . ?
C1 Zr1 C2 33.47(6) . . ?
C11 Zr1 C2 88.33(7) . . ?
C9 Zr1 C2 54.15(7) . . ?
C19 Zr1 C2 93.28(8) . . ?
C12 Zr1 C2 117.43(7) . . ?
Cl1 Zr1 C8 79.47(5) . . ?
Cl2 Zr1 C8 103.39(6) . . ?
C1 Zr1 C8 55.19(7) . . ?
C11 Zr1 C8 120.86(8) . . ?
C9 Zr1 C8 32.36(7) . . ?
C19 Zr1 C8 143.87(9) . . ?
C12 Zr1 C8 124.33(8) . . ?
C2 Zr1 C8 53.44(7) . . ?
Cl1 Zr1 C18 103.76(8) . . ?
Cl2 Zr1 C18 79.30(8) . . ?
C1 Zr1 C18 120.37(10) . . ?
C11 Zr1 C18 54.85(11) . . ?
C9 Zr1 C18 143.83(10) . . ?
C19 Zr1 C18 31.95(11) . . ?
C12 Zr1 C18 53.20(8) . . ?
C2 Zr1 C18 123.40(9) . . ?
C8 Zr1 C18 175.54(10) . . ?
Cl1 Zr1 C7 104.26(5) . . ?
Cl2 Zr1 C7 80.41(6) . . ?
C1 Zr1 C7 54.75(7) . . ?
C11 Zr1 C7 119.56(7) . . ?
C9 Zr1 C7 53.22(7) . . ?
C19 Zr1 C7 123.05(8) . . ?
C12 Zr1 C7 142.93(7) . . ?
C2 Zr1 C7 32.11(6) . . ?
C8 Zr1 C7 31.71(7) . . ?
C18 Zr1 C7 147.42(8) . . ?
Cl1 Zr1 C17 79.96(7) . . ?
Cl2 Zr1 C17 103.19(6) . . ?
C1 Zr1 C17 119.59(9) . . ?
C11 Zr1 C17 54.59(9) . . ?
C9 Zr1 C17 123.56(8) . . ?
C19 Zr1 C17 52.94(9) . . ?
C12 Zr1 C17 31.93(8) . . ?
C2 Zr1 C17 142.34(9) . . ?
C8 Zr1 C17 148.40(8) . . ?
C18 Zr1 C17 31.62(8) . . ?
C7 Zr1 C17 174.12(9) . . ?
C21 Si1 C22 105.35(14) . . ?
C21 Si1 C11 114.86(12) . . ?
C22 Si1 C11 113.46(15) . . ?
C21 Si1 C1 113.67(13) . . ?
C22 Si1 C1 114.80(11) . . ?
C11 Si1 C1 94.94(10) . . ?
C9 C1 C2 105.45(17) . . ?
C9 C1 Si1 127.14(16) . . ?
C2 C1 Si1 124.04(15) . . ?
C9 C1 Zr1 74.30(11) . . ?
C2 C1 Zr1 76.73(11) . . ?
Si1 C1 Zr1 98.35(9) . . ?
C3 C2 C7 118.70(19) . . ?
C3 C2 C1 132.35(19) . . ?
C7 C2 C1 108.90(18) . . ?
C3 C2 Zr1 122.09(14) . . ?
C7 C2 Zr1 76.68(11) . . ?
C1 C2 Zr1 69.80(11) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C3 C4 C5 121.8(2) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C6 C5 C4 122.4(2) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C5 C6 C7 117.3(2) . . ?
C5 C6 C1R 119.4(3) . . ?
C7 C6 C1R 122.4(2) . . ?
C5 C6 C1R' 130.0(3) . . ?
C7 C6 C1R' 109.9(3) . . ?
C1R C6 C1R' 28.3(2) . . ?
C8 C7 C2 107.38(19) . . ?
C8 C7 C6 131.6(2) . . ?
C2 C7 C6 121.0(2) . . ?
C8 C7 Zr1 71.42(12) . . ?
C2 C7 Zr1 71.21(11) . . ?
C6 C7 Zr1 123.22(18) . . ?
C9 C8 C7 108.73(19) . . ?
C9 C8 Zr1 71.43(12) . . ?
C7 C8 Zr1 76.87(13) . . ?
C9 C8 H8A 125.3 . . ?
C7 C8 H8A 125.3 . . ?
Zr1 C8 H8A 125.3 . . ?
C8 C9 C1 109.42(19) . . ?
C8 C9 C10 122.2(2) . . ?
C1 C9 C10 128.4(2) . . ?
C8 C9 Zr1 76.21(13) . . ?
C1 C9 Zr1 71.91(11) . . ?
C10 C9 Zr1 119.45(14) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C11 C12 105.1(2) . . ?
C19 C11 Si1 126.64(18) . . ?
C12 C11 Si1 124.92(17) . . ?
C19 C11 Zr1 74.56(15) . . ?
C12 C11 Zr1 76.36(13) . . ?
Si1 C11 Zr1 98.52(9) . . ?
C17 C12 C13 118.5(2) . . ?
C17 C12 C11 109.0(2) . . ?
C13 C12 C11 132.4(2) . . ?
C17 C12 Zr1 77.31(14) . . ?
C13 C12 Zr1 121.88(14) . . ?
C11 C12 Zr1 70.07(12) . . ?
C14 C13 C12 118.3(2) . . ?
C14 C13 H13A 120.9 . . ?
C12 C13 H13A 120.9 . . ?
C13 C14 C15 122.4(2) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C15 C16 C17 117.5(3) . . ?
C15 C16 C4R 127.2(3) . . ?
C17 C16 C4R 112.8(3) . . ?
C15 C16 C4R' 117.1(3) . . ?
C17 C16 C4R' 122.1(3) . . ?
C4R C16 C4R' 34.7(2) . . ?
C16 C17 C18 130.9(3) . . ?
C16 C17 C12 121.8(2) . . ?
C18 C17 C12 107.3(2) . . ?
C16 C17 Zr1 123.9(3) . . ?
C18 C17 Zr1 71.75(14) . . ?
C12 C17 Zr1 70.76(12) . . ?
C19 C18 C17 108.9(3) . . ?
C19 C18 Zr1 71.37(14) . . ?
C17 C18 Zr1 76.62(15) . . ?
C19 C18 H18A 125.2 . . ?
C17 C18 H18A 125.2 . . ?
Zr1 C18 H18A 125.2 . . ?
C18 C19 C11 109.6(2) . . ?
C18 C19 C20 122.1(3) . . ?
C11 C19 C20 128.2(3) . . ?
C18 C19 Zr1 76.68(18) . . ?
C11 C19 Zr1 71.69(13) . . ?
C20 C19 Zr1 120.38(17) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2R C1R C6 117.8(4) . . ?
C2R C1R C3R 58.2(3) . . ?
C6 C1R C3R 120.4(3) . . ?
C2R C1R H1RA 116.0 . . ?
C6 C1R H1RA 116.0 . . ?
C3R C1R H1RA 116.0 . . ?
C3R C2R C1R 62.0(3) . . ?
C3R C2R H2RA 117.6 . . ?
C1R C2R H2RA 117.6 . . ?
C3R C2R H2RB 117.6 . . ?
C1R C2R H2RB 117.6 . . ?
H2RA C2R H2RB 114.7 . . ?
C2R C3R C1R 59.9(3) . . ?
C2R C3R H3RA 117.8 . . ?
C1R C3R H3RA 117.8 . . ?
C2R C3R H3RB 117.8 . . ?
C1R C3R H3RB 117.8 . . ?
H3RA C3R H3RB 114.9 . . ?
C3R' C1R' C6 125.1(6) . . ?
C3R' C1R' C2R' 51.1(5) . . ?
C6 C1R' C2R' 105.5(5) . . ?
C3R' C1R' H1RB 117.4 . . ?
C6 C1R' H1RB 117.4 . . ?
C2R' C1R' H1RB 117.4 . . ?
C3R' C2R' C1R' 54.4(5) . . ?
C3R' C2R' H2RC 118.3 . . ?
C1R' C2R' H2RC 118.3 . . ?
C3R' C2R' H2RD 118.3 . . ?
C1R' C2R' H2RD 118.3 . . ?
H2RC C2R' H2RD 115.6 . . ?
C2R' C3R' C1R' 74.5(6) . . ?
C2R' C3R' H3RC 116.0 . . ?
C1R' C3R' H3RC 116.0 . . ?
C2R' C3R' H3RD 116.0 . . ?
C1R' C3R' H3RD 116.0 . . ?
H3RC C3R' H3RD 113.0 . . ?
C16 C4R C5R 113.0(6) . . ?
C16 C4R C6R 112.4(4) . . ?
C5R C4R C6R 60.0(4) . . ?
C16 C4R H4RA 119.2 . . ?
C5R C4R H4RA 119.2 . . ?
C6R C4R H4RA 119.2 . . ?
C4R C5R C6R 60.9(4) . . ?
C4R C5R H5RA 117.7 . . ?
C6R C5R H5RA 117.7 . . ?
C4R C5R H5RB 117.7 . . ?
C6R C5R H5RB 117.7 . . ?
H5RA C5R H5RB 114.8 . . ?
C5R C6R C4R 59.0(5) . . ?
C5R C6R H6RA 117.9 . . ?
C4R C6R H6RA 117.9 . . ?
C5R C6R H6RB 117.9 . . ?
C4R C6R H6RB 117.9 . . ?
H6RA C6R H6RB 115.0 . . ?
C5R' C4R' C6R' 61.1(5) . . ?
C5R' C4R' C16 117.8(5) . . ?
C6R' C4R' C16 112.3(4) . . ?
C5R' C4R' H4RB 117.7 . . ?
C6R' C4R' H4RB 117.7 . . ?
C16 C4R' H4RB 117.7 . . ?
C4R' C5R' C6R' 59.5(4) . . ?
C4R' C5R' H5RC 117.8 . . ?
C6R' C5R' H5RC 117.8 . . ?
C4R' C5R' H5RD 117.8 . . ?
C6R' C5R' H5RD 117.8 . . ?
H5RC C5R' H5RD 115.0 . . ?
C4R' C6R' C5R' 59.4(4) . . ?
C4R' C6R' H6RC 117.8 . . ?
C5R' C6R' H6RC 117.8 . . ?
C4R' C6R' H6RD 117.8 . . ?
C5R' C6R' H6RD 117.8 . . ?
H6RC C6R' H6RD 115.0 . . ?

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
C21 Si1 C1 C9 43.5(2) . . . . ?
C22 Si1 C1 C9 164.9(2) . . . . ?
C11 Si1 C1 C9 -76.43(19) . . . . ?
C21 Si1 C1 C2 -160.35(17) . . . . ?
C22 Si1 C1 C2 -39.0(2) . . . . ?
C11 Si1 C1 C2 79.74(18) . . . . ?
C21 Si1 C1 Zr1 120.07(11) . . . . ?
C22 Si1 C1 Zr1 -118.53(15) . . . . ?
C11 Si1 C1 Zr1 0.16(10) . . . . ?
Cl1 Zr1 C1 C9 10.55(13) . . . . ?
Cl2 Zr1 C1 C9 -118.36(11) . . . . ?
C11 Zr1 C1 C9 126.21(13) . . . . ?
C19 Zr1 C1 C9 152.95(13) . . . . ?
C12 Zr1 C1 C9 98.87(12) . . . . ?
C2 Zr1 C1 C9 -110.52(17) . . . . ?
C8 Zr1 C1 C9 -35.83(12) . . . . ?
C18 Zr1 C1 C9 143.78(12) . . . . ?
C7 Zr1 C1 C9 -74.80(13) . . . . ?
C17 Zr1 C1 C9 107.12(13) . . . . ?
Cl1 Zr1 C1 C2 121.07(11) . . . . ?
Cl2 Zr1 C1 C2 -7.83(14) . . . . ?
C11 Zr1 C1 C2 -123.27(13) . . . . ?
C9 Zr1 C1 C2 110.52(17) . . . . ?
C19 Zr1 C1 C2 -96.52(12) . . . . ?
C12 Zr1 C1 C2 -150.60(12) . . . . ?
C8 Zr1 C1 C2 74.70(13) . . . . ?
C18 Zr1 C1 C2 -105.70(13) . . . . ?
C7 Zr1 C1 C2 35.73(11) . . . . ?
C17 Zr1 C1 C2 -142.36(12) . . . . ?
Cl1 Zr1 C1 Si1 -115.79(7) . . . . ?
Cl2 Zr1 C1 Si1 115.30(7) . . . . ?
C11 Zr1 C1 Si1 -0.13(8) . . . . ?
C9 Zr1 C1 Si1 -126.34(16) . . . . ?
C19 Zr1 C1 Si1 26.61(9) . . . . ?
C12 Zr1 C1 Si1 -27.47(9) . . . . ?
C2 Zr1 C1 Si1 123.14(15) . . . . ?
C8 Zr1 C1 Si1 -162.17(12) . . . . ?
C18 Zr1 C1 Si1 17.44(12) . . . . ?
C7 Zr1 C1 Si1 158.86(12) . . . . ?
C17 Zr1 C1 Si1 -19.22(12) . . . . ?
C9 C1 C2 C3 -175.2(2) . . . . ?
Si1 C1 C2 C3 24.3(3) . . . . ?
Zr1 C1 C2 C3 115.5(2) . . . . ?
C9 C1 C2 C7 2.0(2) . . . . ?
Si1 C1 C2 C7 -158.53(15) . . . . ?
Zr1 C1 C2 C7 -67.34(15) . . . . ?
C9 C1 C2 Zr1 69.29(13) . . . . ?
Si1 C1 C2 Zr1 -91.19(14) . . . . ?
Cl1 Zr1 C2 C3 147.98(14) . . . . ?
Cl2 Zr1 C2 C3 45.45(16) . . . . ?
C1 Zr1 C2 C3 -128.1(2) . . . . ?
C11 Zr1 C2 C3 -77.12(17) . . . . ?
C9 Zr1 C2 C3 -168.1(2) . . . . ?
C19 Zr1 C2 C3 -43.72(18) . . . . ?
C12 Zr1 C2 C3 -94.50(17) . . . . ?
C8 Zr1 C2 C3 151.5(2) . . . . ?
C18 Zr1 C2 C3 -32.3(2) . . . . ?
C7 Zr1 C2 C3 115.7(2) . . . . ?
C17 Zr1 C2 C3 -67.7(2) . . . . ?
Cl1 Zr1 C2 C7 32.26(15) . . . . ?
Cl2 Zr1 C2 C7 -70.27(13) . . . . ?
C1 Zr1 C2 C7 116.21(18) . . . . ?
C11 Zr1 C2 C7 167.16(14) . . . . ?
C9 Zr1 C2 C7 76.22(14) . . . . ?
C19 Zr1 C2 C7 -159.44(14) . . . . ?
C12 Zr1 C2 C7 149.77(13) . . . . ?
C8 Zr1 C2 C7 35.82(13) . . . . ?
C18 Zr1 C2 C7 -148.01(14) . . . . ?
C17 Zr1 C2 C7 176.58(13) . . . . ?
Cl1 Zr1 C2 C1 -83.95(12) . . . . ?
Cl2 Zr1 C2 C1 173.52(11) . . . . ?
C11 Zr1 C2 C1 50.95(12) . . . . ?
C9 Zr1 C2 C1 -39.99(12) . . . . ?
C19 Zr1 C2 C1 84.35(13) . . . . ?
C12 Zr1 C2 C1 33.56(14) . . . . ?
C8 Zr1 C2 C1 -80.39(13) . . . . ?
C18 Zr1 C2 C1 95.78(15) . . . . ?
C7 Zr1 C2 C1 -116.21(18) . . . . ?
C17 Zr1 C2 C1 60.37(17) . . . . ?
C7 C2 C3 C4 -1.4(3) . . . . ?
C1 C2 C3 C4 175.6(2) . . . . ?
Zr1 C2 C3 C4 -93.3(2) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C7 -3.1(4) . . . . ?
C4 C5 C6 C1R 166.0(3) . . . . ?
C4 C5 C6 C1R' -161.7(4) . . . . ?
C3 C2 C7 C8 177.80(19) . . . . ?
C1 C2 C7 C8 0.2(2) . . . . ?
Zr1 C2 C7 C8 -62.67(15) . . . . ?
C3 C2 C7 C6 -1.5(3) . . . . ?
C1 C2 C7 C6 -179.1(2) . . . . ?
Zr1 C2 C7 C6 118.1(2) . . . . ?
C3 C2 C7 Zr1 -119.53(18) . . . . ?
C1 C2 C7 Zr1 62.87(14) . . . . ?
C5 C6 C7 C8 -175.4(3) . . . . ?
C1R C6 C7 C8 15.8(5) . . . . ?
C1R' C6 C7 C8 -12.7(4) . . . . ?
C5 C6 C7 C2 3.7(4) . . . . ?
C1R C6 C7 C2 -165.2(3) . . . . ?
C1R' C6 C7 C2 166.4(3) . . . . ?
C5 C6 C7 Zr1 90.4(3) . . . . ?
C1R C6 C7 Zr1 -78.4(3) . . . . ?
C1R' C6 C7 Zr1 -106.8(3) . . . . ?
Cl1 Zr1 C7 C8 -39.61(13) . . . . ?
Cl2 Zr1 C7 C8 -136.09(13) . . . . ?
C1 Zr1 C7 C8 79.28(14) . . . . ?
C11 Zr1 C7 C8 101.77(14) . . . . ?
C9 Zr1 C7 C8 37.20(13) . . . . ?
C19 Zr1 C7 C8 141.29(14) . . . . ?
C12 Zr1 C7 C8 68.74(17) . . . . ?
C2 Zr1 C7 C8 116.57(19) . . . . ?
C18 Zr1 C7 C8 171.78(19) . . . . ?
C17 Zr1 C7 C8 95.8(7) . . . . ?
Cl1 Zr1 C7 C2 -156.18(12) . . . . ?
Cl2 Zr1 C7 C2 107.34(13) . . . . ?
C1 Zr1 C7 C2 -37.29(12) . . . . ?
C11 Zr1 C7 C2 -14.80(16) . . . . ?
C9 Zr1 C7 C2 -79.37(14) . . . . ?
C19 Zr1 C7 C2 24.72(17) . . . . ?
C12 Zr1 C7 C2 -47.83(18) . . . . ?
C8 Zr1 C7 C2 -116.57(19) . . . . ?
C18 Zr1 C7 C2 55.2(2) . . . . ?
C17 Zr1 C7 C2 -20.8(8) . . . . ?
Cl1 Zr1 C7 C6 88.53(19) . . . . ?
Cl2 Zr1 C7 C6 -7.95(18) . . . . ?
C1 Zr1 C7 C6 -152.6(2) . . . . ?
C11 Zr1 C7 C6 -130.09(18) . . . . ?
C9 Zr1 C7 C6 165.3(2) . . . . ?
C19 Zr1 C7 C6 -90.6(2) . . . . ?
C12 Zr1 C7 C6 -163.12(17) . . . . ?
C2 Zr1 C7 C6 -115.3(2) . . . . ?
C8 Zr1 C7 C6 128.1(2) . . . . ?
C18 Zr1 C7 C6 -60.1(3) . . . . ?
C17 Zr1 C7 C6 -136.1(7) . . . . ?
C2 C7 C8 C9 -2.4(2) . . . . ?
C6 C7 C8 C9 176.8(3) . . . . ?
Zr1 C7 C8 C9 -64.89(15) . . . . ?
C2 C7 C8 Zr1 62.53(15) . . . . ?
C6 C7 C8 Zr1 -118.3(3) . . . . ?
Cl1 Zr1 C8 C9 -103.72(12) . . . . ?
Cl2 Zr1 C8 C9 159.89(11) . . . . ?
C1 Zr1 C8 C9 37.46(12) . . . . ?
C11 Zr1 C8 C9 17.98(15) . . . . ?
C19 Zr1 C8 C9 52.46(19) . . . . ?
C12 Zr1 C8 C9 -21.91(16) . . . . ?
C2 Zr1 C8 C9 78.93(13) . . . . ?
C18 Zr1 C8 C9 33.1(10) . . . . ?
C7 Zr1 C8 C9 115.22(19) . . . . ?
C17 Zr1 C8 C9 -53.6(2) . . . . ?
Cl1 Zr1 C8 C7 141.06(13) . . . . ?
Cl2 Zr1 C8 C7 44.67(13) . . . . ?
C1 Zr1 C8 C7 -77.76(14) . . . . ?
C11 Zr1 C8 C7 -97.24(14) . . . . ?
C9 Zr1 C8 C7 -115.22(19) . . . . ?
C19 Zr1 C8 C7 -62.76(19) . . . . ?
C12 Zr1 C8 C7 -137.13(13) . . . . ?
C2 Zr1 C8 C7 -36.29(12) . . . . ?
C18 Zr1 C8 C7 -82.2(10) . . . . ?
C17 Zr1 C8 C7 -168.78(17) . . . . ?
C7 C8 C9 C1 3.7(2) . . . . ?
Zr1 C8 C9 C1 -64.81(14) . . . . ?
C7 C8 C9 C10 -175.2(2) . . . . ?
Zr1 C8 C9 C10 116.3(2) . . . . ?
C7 C8 C9 Zr1 68.48(16) . . . . ?
C2 C1 C9 C8 -3.4(2) . . . . ?
Si1 C1 C9 C8 156.24(16) . . . . ?
Zr1 C1 C9 C8 67.60(15) . . . . ?
C2 C1 C9 C10 175.3(2) . . . . ?
Si1 C1 C9 C10 -25.0(3) . . . . ?
Zr1 C1 C9 C10 -113.6(2) . . . . ?
C2 C1 C9 Zr1 -71.03(13) . . . . ?
Si1 C1 C9 Zr1 88.65(16) . . . . ?
Cl1 Zr1 C9 C8 72.85(12) . . . . ?
Cl2 Zr1 C9 C8 -27.31(15) . . . . ?
C1 Zr1 C9 C8 -116.13(18) . . . . ?
C11 Zr1 C9 C8 -164.64(13) . . . . ?
C19 Zr1 C9 C8 -147.57(13) . . . . ?
C12 Zr1 C9 C8 162.01(13) . . . . ?
C2 Zr1 C9 C8 -76.54(13) . . . . ?
C18 Zr1 C9 C8 -175.88(14) . . . . ?
C7 Zr1 C9 C8 -36.41(12) . . . . ?
C17 Zr1 C9 C8 149.61(14) . . . . ?
Cl1 Zr1 C9 C1 -171.03(11) . . . . ?
Cl2 Zr1 C9 C1 88.81(13) . . . . ?
C11 Zr1 C9 C1 -48.51(12) . . . . ?
C19 Zr1 C9 C1 -31.44(14) . . . . ?
C12 Zr1 C9 C1 -81.87(12) . . . . ?
C2 Zr1 C9 C1 39.58(11) . . . . ?
C8 Zr1 C9 C1 116.13(18) . . . . ?
C18 Zr1 C9 C1 -59.76(19) . . . . ?
C7 Zr1 C9 C1 79.71(13) . . . . ?
C17 Zr1 C9 C1 -94.27(14) . . . . ?
Cl1 Zr1 C9 C10 -46.60(17) . . . . ?
Cl2 Zr1 C9 C10 -146.76(14) . . . . ?
C1 Zr1 C9 C10 124.4(2) . . . . ?
C11 Zr1 C9 C10 75.92(17) . . . . ?
C19 Zr1 C9 C10 92.99(18) . . . . ?
C12 Zr1 C9 C10 42.57(17) . . . . ?
C2 Zr1 C9 C10 164.0(2) . . . . ?
C8 Zr1 C9 C10 -119.4(2) . . . . ?
C18 Zr1 C9 C10 64.7(2) . . . . ?
C7 Zr1 C9 C10 -155.9(2) . . . . ?
C17 Zr1 C9 C10 30.2(2) . . . . ?
C21 Si1 C11 C19 163.8(2) . . . . ?
C22 Si1 C11 C19 42.5(3) . . . . ?
C1 Si1 C11 C19 -77.2(2) . . . . ?
C21 Si1 C11 C12 -39.9(2) . . . . ?
C22 Si1 C11 C12 -161.13(19) . . . . ?
C1 Si1 C11 C12 79.1(2) . . . . ?
C21 Si1 C11 Zr1 -119.12(12) . . . . ?
C22 Si1 C11 Zr1 119.60(11) . . . . ?
C1 Si1 C11 Zr1 -0.16(10) . . . . ?
Cl1 Zr1 C11 C19 -119.57(13) . . . . ?
Cl2 Zr1 C11 C19 8.48(16) . . . . ?
C1 Zr1 C11 C19 125.91(15) . . . . ?
C9 Zr1 C11 C19 152.58(15) . . . . ?
C12 Zr1 C11 C19 -110.2(2) . . . . ?
C2 Zr1 C11 C19 98.44(15) . . . . ?
C8 Zr1 C11 C19 143.07(14) . . . . ?
C18 Zr1 C11 C19 -35.51(14) . . . . ?
C7 Zr1 C11 C19 106.24(15) . . . . ?
C17 Zr1 C11 C19 -74.51(15) . . . . ?
Cl1 Zr1 C11 C12 -9.35(16) . . . . ?
Cl2 Zr1 C11 C12 118.69(12) . . . . ?
C1 Zr1 C11 C12 -123.87(15) . . . . ?
C9 Zr1 C11 C12 -97.21(14) . . . . ?
C19 Zr1 C11 C12 110.2(2) . . . . ?
C2 Zr1 C11 C12 -151.34(14) . . . . ?
C8 Zr1 C11 C12 -106.72(14) . . . . ?
C18 Zr1 C11 C12 74.70(15) . . . . ?
C7 Zr1 C11 C12 -143.54(13) . . . . ?
C17 Zr1 C11 C12 35.71(13) . . . . ?
Cl1 Zr1 C11 Si1 114.65(7) . . . . ?
Cl2 Zr1 C11 Si1 -117.30(8) . . . . ?
C1 Zr1 C11 Si1 0.13(8) . . . . ?
C9 Zr1 C11 Si1 26.80(9) . . . . ?
C19 Zr1 C11 Si1 -125.78(18) . . . . ?
C12 Zr1 C11 Si1 124.00(17) . . . . ?
C2 Zr1 C11 Si1 -27.34(9) . . . . ?
C8 Zr1 C11 Si1 17.29(12) . . . . ?
C18 Zr1 C11 Si1 -161.30(13) . . . . ?
C7 Zr1 C11 Si1 -19.54(12) . . . . ?
C17 Zr1 C11 Si1 159.71(13) . . . . ?
C19 C11 C12 C17 1.4(3) . . . . ?
Si1 C11 C12 C17 -159.10(19) . . . . ?
Zr1 C11 C12 C17 -68.15(18) . . . . ?
C19 C11 C12 C13 -175.0(2) . . . . ?
Si1 C11 C12 C13 24.5(3) . . . . ?
Zr1 C11 C12 C13 115.4(2) . . . . ?
C19 C11 C12 Zr1 69.55(16) . . . . ?
Si1 C11 C12 Zr1 -90.95(16) . . . . ?
Cl1 Zr1 C12 C17 -71.97(14) . . . . ?
Cl2 Zr1 C12 C17 28.96(17) . . . . ?
C1 Zr1 C12 C17 166.36(15) . . . . ?
C11 Zr1 C12 C17 115.9(2) . . . . ?
C9 Zr1 C12 C17 -160.22(15) . . . . ?
C19 Zr1 C12 C17 75.84(17) . . . . ?
C2 Zr1 C12 C17 148.60(14) . . . . ?
C8 Zr1 C12 C17 -148.68(14) . . . . ?
C18 Zr1 C12 C17 35.88(16) . . . . ?
C7 Zr1 C12 C17 174.95(15) . . . . ?
Cl1 Zr1 C12 C13 43.83(19) . . . . ?
Cl2 Zr1 C12 C13 144.76(16) . . . . ?
C1 Zr1 C12 C13 -77.8(2) . . . . ?
C11 Zr1 C12 C13 -128.3(3) . . . . ?
C9 Zr1 C12 C13 -44.4(2) . . . . ?
C19 Zr1 C12 C13 -168.4(2) . . . . ?
C2 Zr1 C12 C13 -95.6(2) . . . . ?
C8 Zr1 C12 C13 -32.9(2) . . . . ?
C18 Zr1 C12 C13 151.7(2) . . . . ?
C7 Zr1 C12 C13 -69.3(2) . . . . ?
C17 Zr1 C12 C13 115.8(3) . . . . ?
Cl1 Zr1 C12 C11 172.12(13) . . . . ?
Cl2 Zr1 C12 C11 -86.95(15) . . . . ?
C1 Zr1 C12 C11 50.45(14) . . . . ?
C9 Zr1 C12 C11 83.87(14) . . . . ?
C19 Zr1 C12 C11 -40.07(15) . . . . ?
C2 Zr1 C12 C11 32.69(15) . . . . ?
C8 Zr1 C12 C11 95.42(14) . . . . ?
C18 Zr1 C12 C11 -80.03(16) . . . . ?
C7 Zr1 C12 C11 59.04(18) . . . . ?
C17 Zr1 C12 C11 -115.9(2) . . . . ?
C17 C12 C13 C14 -0.9(3) . . . . ?
C11 C12 C13 C14 175.3(2) . . . . ?
Zr1 C12 C13 C14 -93.3(2) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C15 C16 C17 -1.1(5) . . . . ?
C14 C15 C16 C4R -161.7(4) . . . . ?
C14 C15 C16 C4R' 158.8(3) . . . . ?
C15 C16 C17 C18 -176.2(3) . . . . ?
C4R C16 C17 C18 -12.9(6) . . . . ?
C4R' C16 C17 C18 25.0(6) . . . . ?
C15 C16 C17 C12 2.0(5) . . . . ?
C4R C16 C17 C12 165.3(3) . . . . ?
C4R' C16 C17 C12 -156.8(3) . . . . ?
C15 C16 C17 Zr1 89.1(4) . . . . ?
C4R C16 C17 Zr1 -107.6(3) . . . . ?
C4R' C16 C17 Zr1 -69.7(4) . . . . ?
C13 C12 C17 C16 -1.0(4) . . . . ?
C11 C12 C17 C16 -178.0(3) . . . . ?
Zr1 C12 C17 C16 118.6(3) . . . . ?
C13 C12 C17 C18 177.5(2) . . . . ?
C11 C12 C17 C18 0.5(3) . . . . ?
Zr1 C12 C17 C18 -62.9(2) . . . . ?
C13 C12 C17 Zr1 -119.58(19) . . . . ?
C11 C12 C17 Zr1 63.44(15) . . . . ?
Cl1 Zr1 C17 C16 -10.9(2) . . . . ?
Cl2 Zr1 C17 C16 85.6(2) . . . . ?
C1 Zr1 C17 C16 -131.7(2) . . . . ?
C11 Zr1 C17 C16 -153.6(3) . . . . ?
C9 Zr1 C17 C16 -92.1(2) . . . . ?
C19 Zr1 C17 C16 164.2(3) . . . . ?
C12 Zr1 C17 C16 -116.0(3) . . . . ?
C2 Zr1 C17 C16 -165.2(2) . . . . ?
C8 Zr1 C17 C16 -61.0(3) . . . . ?
C18 Zr1 C17 C16 127.5(3) . . . . ?
C7 Zr1 C17 C16 -147.2(7) . . . . ?
Cl1 Zr1 C17 C18 -138.4(2) . . . . ?
Cl2 Zr1 C17 C18 -41.9(2) . . . . ?
C1 Zr1 C17 C18 100.7(2) . . . . ?
C11 Zr1 C17 C18 78.9(2) . . . . ?
C9 Zr1 C17 C18 140.4(2) . . . . ?
C19 Zr1 C17 C18 36.7(2) . . . . ?
C12 Zr1 C17 C18 116.5(3) . . . . ?
C2 Zr1 C17 C18 67.3(2) . . . . ?
C8 Zr1 C17 C18 171.5(2) . . . . ?
C7 Zr1 C17 C18 85.3(7) . . . . ?
Cl1 Zr1 C17 C12 105.07(14) . . . . ?
Cl2 Zr1 C17 C12 -158.40(13) . . . . ?
C1 Zr1 C17 C12 -15.74(17) . . . . ?
C11 Zr1 C17 C12 -37.61(14) . . . . ?
C9 Zr1 C17 C12 23.90(18) . . . . ?
C19 Zr1 C17 C12 -79.75(18) . . . . ?
C2 Zr1 C17 C12 -49.19(19) . . . . ?
C8 Zr1 C17 C12 55.0(2) . . . . ?
C18 Zr1 C17 C12 -116.5(3) . . . . ?
C7 Zr1 C17 C12 -31.2(8) . . . . ?
C16 C17 C18 C19 176.0(4) . . . . ?
C12 C17 C18 C19 -2.4(3) . . . . ?
Zr1 C17 C18 C19 -64.6(2) . . . . ?
C16 C17 C18 Zr1 -119.4(4) . . . . ?
C12 C17 C18 Zr1 62.24(19) . . . . ?
Cl1 Zr1 C18 C19 157.84(14) . . . . ?
Cl2 Zr1 C18 C19 -105.87(15) . . . . ?
C1 Zr1 C18 C19 17.53(18) . . . . ?
C11 Zr1 C18 C19 37.58(15) . . . . ?
C9 Zr1 C18 C19 51.4(2) . . . . ?
C12 Zr1 C18 C19 79.35(18) . . . . ?
C2 Zr1 C18 C19 -21.96(19) . . . . ?
C8 Zr1 C18 C19 21.7(11) . . . . ?
C7 Zr1 C18 C19 -53.5(3) . . . . ?
C17 Zr1 C18 C19 115.6(3) . . . . ?
Cl1 Zr1 C18 C17 42.3(2) . . . . ?
Cl2 Zr1 C18 C17 138.5(2) . . . . ?
C1 Zr1 C18 C17 -98.1(2) . . . . ?
C11 Zr1 C18 C17 -78.0(2) . . . . ?
C9 Zr1 C18 C17 -64.2(3) . . . . ?
C19 Zr1 C18 C17 -115.6(3) . . . . ?
C12 Zr1 C18 C17 -36.24(18) . . . . ?
C2 Zr1 C18 C17 -137.54(19) . . . . ?
C8 Zr1 C18 C17 -93.9(10) . . . . ?
C7 Zr1 C18 C17 -169.06(17) . . . . ?
C17 C18 C19 C11 3.3(3) . . . . ?
Zr1 C18 C19 C11 -64.73(17) . . . . ?
C17 C18 C19 C20 -174.2(3) . . . . ?
Zr1 C18 C19 C20 117.7(3) . . . . ?
C17 C18 C19 Zr1 68.1(2) . . . . ?
C12 C11 C19 C18 -2.9(3) . . . . ?
Si1 C11 C19 C18 157.2(2) . . . . ?
Zr1 C11 C19 C18 68.0(2) . . . . ?
C12 C11 C19 C20 174.5(2) . . . . ?
Si1 C11 C19 C20 -25.5(4) . . . . ?
Zr1 C11 C19 C20 -114.7(3) . . . . ?
C12 C11 C19 Zr1 -70.85(14) . . . . ?
Si1 C11 C19 Zr1 89.21(18) . . . . ?
Cl1 Zr1 C19 C18 -29.9(2) . . . . ?
Cl2 Zr1 C19 C18 70.96(15) . . . . ?
C1 Zr1 C19 C18 -164.93(16) . . . . ?
C11 Zr1 C19 C18 -116.2(2) . . . . ?
C9 Zr1 C19 C18 -148.07(15) . . . . ?
C12 Zr1 C19 C18 -76.33(16) . . . . ?
C2 Zr1 C19 C18 161.78(16) . . . . ?
C8 Zr1 C19 C18 -177.21(15) . . . . ?
C7 Zr1 C19 C18 148.92(15) . . . . ?
C17 Zr1 C19 C18 -36.34(15) . . . . ?
Cl1 Zr1 C19 C11 86.29(16) . . . . ?
Cl2 Zr1 C19 C11 -172.86(14) . . . . ?
C1 Zr1 C19 C11 -48.76(14) . . . . ?
C9 Zr1 C19 C11 -31.89(16) . . . . ?
C12 Zr1 C19 C11 39.85(13) . . . . ?
C2 Zr1 C19 C11 -82.04(14) . . . . ?
C8 Zr1 C19 C11 -61.03(19) . . . . ?
C18 Zr1 C19 C11 116.2(2) . . . . ?
C7 Zr1 C19 C11 -94.91(14) . . . . ?
C17 Zr1 C19 C11 79.83(15) . . . . ?
Cl1 Zr1 C19 C20 -149.5(2) . . . . ?
Cl2 Zr1 C19 C20 -48.7(3) . . . . ?
C1 Zr1 C19 C20 75.4(3) . . . . ?
C11 Zr1 C19 C20 124.2(3) . . . . ?
C9 Zr1 C19 C20 92.3(3) . . . . ?
C12 Zr1 C19 C20 164.0(3) . . . . ?
C2 Zr1 C19 C20 42.1(3) . . . . ?
C8 Zr1 C19 C20 63.2(3) . . . . ?
C18 Zr1 C19 C20 -119.6(3) . . . . ?
C7 Zr1 C19 C20 29.3(3) . . . . ?
C17 Zr1 C19 C20 -156.0(3) . . . . ?
C5 C6 C1R C2R 118.1(4) . . . . ?
C7 C6 C1R C2R -73.3(4) . . . . ?
C1R' C6 C1R C2R -2.5(6) . . . . ?
C5 C6 C1R C3R 50.5(5) . . . . ?
C7 C6 C1R C3R -140.9(4) . . . . ?
C1R' C6 C1R C3R -70.1(7) . . . . ?
C6 C1R C2R C3R -110.3(4) . . . . ?
C6 C1R C3R C2R 105.8(4) . . . . ?
C5 C6 C1R' C3R' 15.1(9) . . . . ?
C7 C6 C1R' C3R' -144.7(6) . . . . ?
C1R C6 C1R' C3R' 93.2(9) . . . . ?
C5 C6 C1R' C2R' -37.8(7) . . . . ?
C7 C6 C1R' C2R' 162.3(4) . . . . ?
C1R C6 C1R' C2R' 40.3(5) . . . . ?
C6 C1R' C2R' C3R' 122.8(6) . . . . ?
C6 C1R' C3R' C2R' -81.5(7) . . . . ?
C15 C16 C4R C5R -48.1(7) . . . . ?
C17 C16 C4R C5R 150.5(5) . . . . ?
C4R' C16 C4R C5R 36.5(5) . . . . ?
C15 C16 C4R C6R -113.8(5) . . . . ?
C17 C16 C4R C6R 84.9(5) . . . . ?
C4R' C16 C4R C6R -29.2(4) . . . . ?
C16 C4R C5R C6R -103.5(5) . . . . ?
C16 C4R C6R C5R 104.5(6) . . . . ?
C15 C16 C4R' C5R' 54.8(6) . . . . ?
C17 C16 C4R' C5R' -146.3(5) . . . . ?
C4R C16 C4R' C5R' -62.3(6) . . . . ?
C15 C16 C4R' C6R' 122.8(4) . . . . ?
C17 C16 C4R' C6R' -78.3(5) . . . . ?
C4R C16 C4R' C6R' 5.7(4) . . . . ?
C16 C4R' C5R' C6R' 101.5(5) . . . . ?
C16 C4R' C6R' C5R' -110.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.739
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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_a_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2542342'
loop_
_audit_author_name
_audit_author_address
'Dmitry Uborsky'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2026-03-30 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_audit_creation_date             2026-03-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 Cl2 Si Zr, C H2 Cl2'
_chemical_formula_sum            'C39 H36 Cl4 Si Zr'
_chemical_formula_weight         765.79
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   23.8232(5)
_cell_length_b                   14.6364(4)
_cell_length_c                   9.6812(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3375.70(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.87
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.6501
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1540 before and 0.0575 after correction.
The Ratio of minimum to maximum transmission is 0.8999.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.29
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24536
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.633
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3927
_reflns_number_total             4476
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+3.8990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0668
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.00(4)
 0.00(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Riding coordinates:
 C1S(H1S)
3.b Ternary CH refined with riding coordinates:
 C4(H4), C10(H10)
3.c Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
3.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
3.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zr1 Zr 0.250000 0.750000 -0.00422(2) 0.00840(9) Uani 1 2 d S T P . .
Si1 Si 0.250000 0.750000 -0.34590(12) 0.0116(2) Uani 1 2 d S T P . .
Cl1 Cl 0.25146(3) 0.62490(5) 0.15981(7) 0.01402(15) Uani 1 1 d . . . . .
C1 C 0.30828(12) 0.75148(19) -0.2143(3) 0.0114(5) Uani 1 1 d . . . . .
C2 C 0.32862(11) 0.6724(2) -0.1399(3) 0.0120(6) Uani 1 1 d . . . . .
C3 C 0.35659(11) 0.70295(18) -0.0155(3) 0.0107(5) Uani 1 1 d . . . . .
C4 C 0.35363(11) 0.79979(18) -0.0146(3) 0.0111(5) Uani 1 1 d . . . . .
H4 H 0.372646 0.840492 0.053925 0.013 Uiso 1 1 calc R U . . .
C5 C 0.32640(11) 0.8294(2) -0.1353(3) 0.0115(5) Uani 1 1 d . . . . .
C6 C 0.32840(12) 0.57756(19) -0.1720(4) 0.0143(6) Uani 1 1 d . . . . .
H6 H 0.309511 0.555788 -0.251902 0.017 Uiso 1 1 calc R U . . .
C7 C 0.35567(13) 0.5184(2) -0.0865(3) 0.0149(6) Uani 1 1 d . . . . .
H7 H 0.356949 0.455395 -0.109841 0.018 Uiso 1 1 calc R U . . .
C8 C 0.38207(13) 0.5484(2) 0.0359(3) 0.0147(6) Uani 1 1 d . . . . .
H8 H 0.399954 0.504558 0.093243 0.018 Uiso 1 1 calc R U . . .
C9 C 0.38295(12) 0.6388(2) 0.0754(3) 0.0122(6) Uani 1 1 d . . . . .
C10 C 0.32042(12) 0.92753(19) -0.1769(4) 0.0133(5) Uani 1 1 d . . . . .
H10 H 0.281920 0.954409 -0.170511 0.016 Uiso 1 1 calc R U . . .
C11 C 0.36873(13) 0.9914(2) -0.1515(3) 0.0173(6) Uani 1 1 d . . . . .
H11A H 0.359886 1.055676 -0.128335 0.021 Uiso 1 1 calc R U . . .
H11B H 0.402409 0.966412 -0.105033 0.021 Uiso 1 1 calc R U . . .
C12 C 0.35653(13) 0.9595(2) -0.2956(3) 0.0162(6) Uani 1 1 d . . . . .
H12A H 0.382646 0.914881 -0.337647 0.019 Uiso 1 1 calc R U . . .
H12B H 0.340110 1.004173 -0.360957 0.019 Uiso 1 1 calc R U . . .
C13 C 0.40949(12) 0.6676(2) 0.2068(3) 0.0149(6) Uani 1 1 d . . . . .
C14 C 0.46154(14) 0.6306(2) 0.2462(4) 0.0217(7) Uani 1 1 d . . . . .
H14 H 0.480394 0.589398 0.186254 0.026 Uiso 1 1 calc R U . . .
C15 C 0.48536(16) 0.6535(3) 0.3708(4) 0.0324(9) Uani 1 1 d . . . . .
H15 H 0.520724 0.628483 0.395829 0.039 Uiso 1 1 calc R U . . .
C16 C 0.45812(19) 0.7130(3) 0.4606(4) 0.0347(10) Uani 1 1 d . . . . .
H16 H 0.474639 0.728357 0.546807 0.042 Uiso 1 1 calc R U . . .
C17 C 0.40648(18) 0.7499(2) 0.4230(4) 0.0267(8) Uani 1 1 d . . . . .
H17 H 0.387406 0.790083 0.484061 0.032 Uiso 1 1 calc R U . . .
C18 C 0.38278(14) 0.7277(2) 0.2957(3) 0.0170(6) Uani 1 1 d . . . . .
H18 H 0.347912 0.754025 0.269626 0.020 Uiso 1 1 calc R U . . .
C19 C 0.25128(14) 0.6490(2) -0.4610(3) 0.0183(6) Uani 1 1 d . . . . .
H19A H 0.219955 0.652639 -0.526411 0.027 Uiso 1 1 calc R U . . .
H19B H 0.247758 0.593301 -0.405596 0.027 Uiso 1 1 calc R U . . .
H19C H 0.286807 0.647707 -0.512021 0.027 Uiso 1 1 calc R U . . .
Cl1S Cl 0.00922(5) 0.59831(8) 0.2227(2) 0.0604(4) Uani 1 1 d . . . . .
C1S C 0.000000 0.500000 0.1242(7) 0.055(2) Uani 1 2 d S T P . .
H1S H 0.032220 0.492200 0.065820 0.066 Uiso 1 1 d R U . . .


_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
Zr1 Cl1 2.4239(7) 6_565 ?
Zr1 Cl1 2.4240(7) . ?
Zr1 C1 2.462(3) . ?
Zr1 C1 2.462(3) 6_565 ?
Zr1 C2 2.554(3) 6_565 ?
Zr1 C2 2.554(3) . ?
Zr1 C3 2.633(3) 6_565 ?
Zr1 C3 2.633(3) . ?
Zr1 C4 2.576(3) 6_565 ?
Zr1 C4 2.576(3) . ?
Zr1 C5 2.505(3) 6_565 ?
Zr1 C5 2.505(3) . ?
Si1 C1 1.885(3) . ?
Si1 C1 1.885(3) 6_565 ?
Si1 C19 1.851(4) . ?
Si1 C19 1.851(4) 6_565 ?
C1 C2 1.447(4) . ?
C1 C5 1.440(4) . ?
C2 C3 1.447(4) . ?
C2 C6 1.422(4) . ?
C3 C4 1.419(4) . ?
C3 C9 1.433(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.405(4) . ?
C5 C10 1.498(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.363(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.412(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C9 C13 1.481(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.503(4) . ?
C10 C12 1.510(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.499(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.406(4) . ?
C13 C18 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Cl1S C1S 1.740(4) . ?
C1S H1S 0.9600 2_565 ?
C1S H1S 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zr1 Cl1 98.14(4) 6_565 . ?
Cl1 Zr1 C1 122.85(7) . 6_565 ?
Cl1 Zr1 C1 122.65(7) . . ?
Cl1 Zr1 C1 122.65(7) 6_565 6_565 ?
Cl1 Zr1 C1 122.85(7) 6_565 . ?
Cl1 Zr1 C2 133.10(7) . 6_565 ?
Cl1 Zr1 C2 89.45(7) . . ?
Cl1 Zr1 C2 133.10(7) 6_565 . ?
Cl1 Zr1 C2 89.45(7) 6_565 6_565 ?
Cl1 Zr1 C3 103.80(7) 6_565 . ?
Cl1 Zr1 C3 103.80(7) . 6_565 ?
Cl1 Zr1 C3 79.39(7) . . ?
Cl1 Zr1 C3 79.39(7) 6_565 6_565 ?
Cl1 Zr1 C4 103.03(7) 6_565 6_565 ?
Cl1 Zr1 C4 103.03(7) . . ?
Cl1 Zr1 C4 79.95(7) 6_565 . ?
Cl1 Zr1 C4 79.96(7) . 6_565 ?
Cl1 Zr1 C5 89.52(7) . 6_565 ?
Cl1 Zr1 C5 132.23(7) . . ?
Cl1 Zr1 C5 132.23(7) 6_565 6_565 ?
Cl1 Zr1 C5 89.52(7) 6_565 . ?
C1 Zr1 C1 68.66(13) 6_565 . ?
C1 Zr1 C2 89.14(9) . 6_565 ?
C1 Zr1 C2 33.46(9) . . ?
C1 Zr1 C2 33.46(9) 6_565 6_565 ?
C1 Zr1 C2 89.14(9) 6_565 . ?
C1 Zr1 C3 120.47(10) . 6_565 ?
C1 Zr1 C3 54.85(10) 6_565 6_565 ?
C1 Zr1 C3 120.47(10) 6_565 . ?
C1 Zr1 C3 54.85(10) . . ?
C1 Zr1 C4 120.71(10) 6_565 . ?
C1 Zr1 C4 120.71(10) . 6_565 ?
C1 Zr1 C4 54.90(10) 6_565 6_565 ?
C1 Zr1 C4 54.90(10) . . ?
C1 Zr1 C5 89.74(10) 6_565 . ?
C1 Zr1 C5 33.68(9) 6_565 6_565 ?
C1 Zr1 C5 89.74(10) . 6_565 ?
C1 Zr1 C5 33.68(9) . . ?
C2 Zr1 C2 118.12(13) 6_565 . ?
C2 Zr1 C3 143.33(10) 6_565 . ?
C2 Zr1 C3 143.33(10) . 6_565 ?
C2 Zr1 C3 32.34(9) 6_565 6_565 ?
C2 Zr1 C3 32.34(9) . . ?
C2 Zr1 C4 123.85(9) . 6_565 ?
C2 Zr1 C4 53.34(9) . . ?
C2 Zr1 C4 123.85(9) 6_565 . ?
C2 Zr1 C4 53.34(9) 6_565 6_565 ?
C3 Zr1 C3 175.24(14) . 6_565 ?
C4 Zr1 C3 148.05(8) . 6_565 ?
C4 Zr1 C3 148.05(8) 6_565 . ?
C4 Zr1 C3 31.59(8) 6_565 6_565 ?
C4 Zr1 C3 31.59(8) . . ?
C4 Zr1 C4 175.53(15) 6_565 . ?
C5 Zr1 C2 93.78(9) . 6_565 ?
C5 Zr1 C2 93.78(9) 6_565 . ?
C5 Zr1 C2 54.06(9) . . ?
C5 Zr1 C2 54.06(9) 6_565 6_565 ?
C5 Zr1 C3 123.93(9) . 6_565 ?
C5 Zr1 C3 123.93(9) 6_565 . ?
C5 Zr1 C3 53.11(9) 6_565 6_565 ?
C5 Zr1 C3 53.11(9) . . ?
C5 Zr1 C4 32.07(9) . . ?
C5 Zr1 C4 143.89(10) . 6_565 ?
C5 Zr1 C4 32.07(9) 6_565 6_565 ?
C5 Zr1 C4 143.89(10) 6_565 . ?
C5 Zr1 C5 119.13(13) . 6_565 ?
C1 Si1 C1 94.91(17) 6_565 . ?
C19 Si1 C1 114.21(13) 6_565 . ?
C19 Si1 C1 113.84(13) . . ?
C19 Si1 C1 114.21(13) . 6_565 ?
C19 Si1 C1 113.84(13) 6_565 6_565 ?
C19 Si1 C19 106.0(2) . 6_565 ?
Si1 C1 Zr1 98.22(12) . . ?
C2 C1 Zr1 76.75(16) . . ?
C2 C1 Si1 125.0(2) . . ?
C5 C1 Zr1 74.79(15) . . ?
C5 C1 Si1 126.1(2) . . ?
C5 C1 C2 105.6(2) . . ?
C1 C2 Zr1 69.79(15) . . ?
C3 C2 Zr1 76.84(16) . . ?
C3 C2 C1 108.7(2) . . ?
C6 C2 Zr1 122.94(19) . . ?
C6 C2 C1 132.1(3) . . ?
C6 C2 C3 119.0(3) . . ?
C2 C3 Zr1 70.81(15) . . ?
C4 C3 Zr1 71.99(15) . . ?
C4 C3 C2 106.9(3) . . ?
C4 C3 C9 132.3(3) . . ?
C9 C3 Zr1 124.7(2) . . ?
C9 C3 C2 120.7(3) . . ?
Zr1 C4 H4 125.2 . . ?
C3 C4 Zr1 76.42(16) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 Zr1 71.17(15) . . ?
C5 C4 C3 109.0(3) . . ?
C5 C4 H4 125.2 . . ?
C1 C5 Zr1 71.53(15) . . ?
C1 C5 C10 126.0(3) . . ?
C4 C5 Zr1 76.75(16) . . ?
C4 C5 C1 109.6(2) . . ?
C4 C5 C10 124.3(3) . . ?
C10 C5 Zr1 120.80(18) . . ?
C2 C6 H6 120.5 . . ?
C7 C6 C2 119.0(3) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.6(3) . . ?
C9 C8 H8 118.7 . . ?
C3 C9 C13 121.9(3) . . ?
C8 C9 C3 116.9(3) . . ?
C8 C9 C13 121.3(3) . . ?
C5 C10 H10 116.6 . . ?
C5 C10 C11 118.6(3) . . ?
C5 C10 C12 116.6(2) . . ?
C11 C10 H10 116.6 . . ?
C11 C10 C12 59.7(2) . . ?
C12 C10 H10 116.6 . . ?
C10 C11 H11A 117.7 . . ?
C10 C11 H11B 117.7 . . ?
H11A C11 H11B 114.9 . . ?
C12 C11 C10 60.4(2) . . ?
C12 C11 H11A 117.7 . . ?
C12 C11 H11B 117.7 . . ?
C10 C12 H12A 117.8 . . ?
C10 C12 H12B 117.8 . . ?
C11 C12 C10 59.9(2) . . ?
C11 C12 H12A 117.8 . . ?
C11 C12 H12B 117.8 . . ?
H12A C12 H12B 114.9 . . ?
C14 C13 C9 120.0(3) . . ?
C18 C13 C9 121.2(3) . . ?
C18 C13 C14 118.7(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl1S C1S Cl1S 113.6(4) . 2_565 ?
Cl1S C1S H1S 109.0 2_565 . ?
Cl1S C1S H1S 108.65(11) 2_565 2_565 ?
Cl1S C1S H1S 108.98(11) . 2_565 ?
Cl1S C1S H1S 108.7 . . ?
H1S C1S H1S 107.9 . 2_565 ?

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
Zr1 C1 C2 C3 -67.6(2) . . . . ?
Zr1 C1 C2 C6 116.6(3) . . . . ?
Zr1 C1 C5 C4 68.0(2) . . . . ?
Zr1 C1 C5 C10 -115.1(3) . . . . ?
Zr1 C2 C3 C4 -63.4(2) . . . . ?
Zr1 C2 C3 C9 119.6(3) . . . . ?
Zr1 C2 C6 C7 -94.4(3) . . . . ?
Zr1 C3 C4 C5 -64.3(2) . . . . ?
Zr1 C3 C9 C8 89.3(3) . . . . ?
Zr1 C3 C9 C13 -90.1(3) . . . . ?
Zr1 C4 C5 C1 -64.59(19) . . . . ?
Zr1 C4 C5 C10 118.4(3) . . . . ?
Zr1 C5 C10 C11 133.3(2) . . . . ?
Zr1 C5 C10 C12 -158.4(2) . . . . ?
Si1 C1 C2 Zr1 -90.8(2) . . . . ?
Si1 C1 C2 C3 -158.4(2) . . . . ?
Si1 C1 C2 C6 25.8(4) . . . . ?
Si1 C1 C5 Zr1 89.1(2) . . . . ?
Si1 C1 C5 C4 157.1(2) . . . . ?
Si1 C1 C5 C10 -26.0(4) . . . . ?
C1 Si1 C1 Zr1 0.000(1) 6_565 . . . ?
C1 Si1 C1 C2 79.5(2) 6_565 . . . ?
C1 Si1 C1 C5 -77.1(2) 6_565 . . . ?
C1 C2 C3 Zr1 63.01(19) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C1 C2 C3 C9 -177.4(2) . . . . ?
C1 C2 C6 C7 173.9(3) . . . . ?
C1 C5 C10 C11 -138.0(3) . . . . ?
C1 C5 C10 C12 -69.7(4) . . . . ?
C2 C1 C5 Zr1 -71.17(18) . . . . ?
C2 C1 C5 C4 -3.2(3) . . . . ?
C2 C1 C5 C10 173.7(3) . . . . ?
C2 C3 C4 Zr1 62.60(19) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C2 C3 C9 C8 2.4(4) . . . . ?
C2 C3 C9 C13 -177.0(3) . . . . ?
C2 C6 C7 C8 2.7(4) . . . . ?
C3 C2 C6 C7 -1.5(4) . . . . ?
C3 C4 C5 Zr1 67.7(2) . . . . ?
C3 C4 C5 C1 3.1(3) . . . . ?
C3 C4 C5 C10 -173.9(3) . . . . ?
C3 C9 C13 C14 -137.5(3) . . . . ?
C3 C9 C13 C18 45.5(4) . . . . ?
C4 C3 C9 C8 -173.8(3) . . . . ?
C4 C3 C9 C13 6.8(5) . . . . ?
C4 C5 C10 C11 38.5(4) . . . . ?
C4 C5 C10 C12 106.8(3) . . . . ?
C5 C1 C2 Zr1 69.77(18) . . . . ?
C5 C1 C2 C3 2.2(3) . . . . ?
C5 C1 C2 C6 -173.6(3) . . . . ?
C5 C10 C11 C12 105.8(3) . . . . ?
C5 C10 C12 C11 -109.2(3) . . . . ?
C6 C2 C3 Zr1 -120.6(3) . . . . ?
C6 C2 C3 C4 176.0(3) . . . . ?
C6 C2 C3 C9 -1.0(4) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C7 C8 C9 C3 -1.3(4) . . . . ?
C7 C8 C9 C13 178.0(3) . . . . ?
C8 C9 C13 C14 43.1(4) . . . . ?
C8 C9 C13 C18 -133.8(3) . . . . ?
C9 C3 C4 Zr1 -120.8(3) . . . . ?
C9 C3 C4 C5 174.9(3) . . . . ?
C9 C13 C14 C15 -176.9(3) . . . . ?
C9 C13 C18 C17 175.9(3) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C14 C13 C18 C17 -1.1(5) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C16 C17 C18 C13 1.4(5) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C19 Si1 C1 Zr1 118.90(14) 6_565 . . . ?
C19 Si1 C1 Zr1 -119.20(13) . . . . ?
C19 Si1 C1 C2 -161.6(2) 6_565 . . . ?
C19 Si1 C1 C2 -39.7(3) . . . . ?
C19 Si1 C1 C5 163.7(2) . . . . ?
C19 Si1 C1 C5 41.8(3) 6_565 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.00(4)
2 0.00(4)

