# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 1974079'
loop_
_audit_author_name
_audit_author_address
'Dmitry Uborsky'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 Cl2 Si Zr'
_chemical_formula_sum            'C24 H26 Cl2 Si Zr'
_chemical_formula_weight         504.66
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3079(6)
_cell_length_b                   9.6561(6)
_cell_length_c                   13.8605(8)
_cell_angle_alpha                75.8230(10)
_cell_angle_beta                 80.9580(10)
_cell_angle_gamma                61.5860(10)
_cell_volume                     1061.11(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7617
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0484 before and 0.0360 after correction. The Ratio of minimum to maximum transmission is 0.9472. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.446
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4996
_reflns_number_total             5632
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+0.6834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0690
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.72610(2) 0.62407(2) 0.73136(2) 0.01355(5) Uani 1 1 d . . . . .
Cl1 Cl 0.99238(6) 0.56207(6) 0.78178(4) 0.02493(10) Uani 1 1 d . . . . .
Cl2 Cl 0.79960(6) 0.38878(5) 0.66303(3) 0.02077(10) Uani 1 1 d . . . . .
Si1 Si 0.36249(7) 0.93525(6) 0.75930(4) 0.02105(11) Uani 1 1 d . . . . .
C1 C 0.5289(2) 0.8998(2) 0.65748(14) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.6809(2) 0.9070(2) 0.65608(14) 0.0210(4) Uani 1 1 d . . . . .
C3 C 0.7972(2) 0.8167(2) 0.58802(14) 0.0205(4) Uani 1 1 d . . . . .
C4 C 0.7183(2) 0.7570(2) 0.54072(14) 0.0192(4) Uani 1 1 d . . . . .
C5 C 0.7747(3) 0.6697(2) 0.46210(14) 0.0218(4) Uani 1 1 d . . . . .
H5 H 0.8805 0.6389 0.4343 0.026 Uiso 1 1 calc R . . . .
C6 C 0.6705(3) 0.6323(2) 0.42851(15) 0.0247(4) Uani 1 1 d . . . . .
H6 H 0.7063 0.5740 0.3777 0.030 Uiso 1 1 calc R . . . .
C7 C 0.5080(3) 0.6804(2) 0.46942(15) 0.0250(4) Uani 1 1 d . . . . .
H7 H 0.4396 0.6536 0.4443 0.030 Uiso 1 1 calc R . . . .
C8 C 0.4492(2) 0.7653(2) 0.54486(15) 0.0223(4) Uani 1 1 d . . . . .
H8 H 0.3425 0.7953 0.5709 0.027 Uiso 1 1 calc R . . . .
C9 C 0.5542(2) 0.8068(2) 0.58264(14) 0.0186(4) Uani 1 1 d . . . . .
C10 C 0.4767(2) 0.7309(2) 0.84077(13) 0.0169(3) Uani 1 1 d . . . . .
C11 C 0.6111(2) 0.6916(2) 0.89888(13) 0.0175(3) Uani 1 1 d . . . . .
C12 C 0.6987(2) 0.5205(2) 0.92663(13) 0.0171(3) Uani 1 1 d . . . . .
C13 C 0.8313(2) 0.4195(3) 0.98999(14) 0.0238(4) Uani 1 1 d . . . . .
H13 H 0.8803 0.4627 1.0190 0.029 Uiso 1 1 calc R . . . .
C14 C 0.8848(3) 0.2579(3) 1.00722(16) 0.0299(5) Uani 1 1 d . . . . .
H14 H 0.9694 0.1906 1.0500 0.036 Uiso 1 1 calc R . . . .
C15 C 0.8141(3) 0.1900(3) 0.96112(17) 0.0296(5) Uani 1 1 d . . . . .
H15 H 0.8539 0.0792 0.9742 0.036 Uiso 1 1 calc R . . . .
C16 C 0.6891(2) 0.2837(2) 0.89802(15) 0.0226(4) Uani 1 1 d . . . . .
H16 H 0.6456 0.2377 0.8671 0.027 Uiso 1 1 calc R . . . .
C17 C 0.6272(2) 0.4530(2) 0.88077(13) 0.0168(3) Uani 1 1 d . . . . .
C18 C 0.4938(2) 0.5822(2) 0.82443(14) 0.0170(3) Uani 1 1 d . . . . .
C19 C 0.7192(3) 1.0004(3) 0.71193(16) 0.0278(4) Uani 1 1 d . . . . .
H19A H 0.6210 1.0688 0.7448 0.042 Uiso 1 1 calc GR . . . .
H19B H 0.7629 1.0646 0.6660 0.042 Uiso 1 1 calc GR . . . .
H19C H 0.7981 0.9271 0.7606 0.042 Uiso 1 1 calc GR . . . .
C20 C 0.9643(3) 0.8040(3) 0.56051(16) 0.0270(4) Uani 1 1 d . . . . .
H20A H 1.0132 0.7959 0.6190 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.9563 0.8978 0.5127 0.040 Uiso 1 1 calc GR . . . .
H20C H 1.0307 0.7103 0.5322 0.040 Uiso 1 1 calc GR . . . .
C21 C 0.6432(3) 0.7992(3) 0.94532(15) 0.0263(4) Uani 1 1 d . . . . .
H21A H 0.7589 0.7624 0.9449 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.5988 0.7968 1.0127 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.5924 0.9071 0.9079 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.3837(2) 0.5515(3) 0.77280(15) 0.0235(4) Uani 1 1 d . . . . .
H22A H 0.3023 0.6518 0.7391 0.035 Uiso 1 1 calc GR . . . .
H22B H 0.3312 0.4981 0.8212 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.4475 0.4850 0.7252 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.3095(3) 1.1080(3) 0.81909(17) 0.0312(5) Uani 1 1 d . . . . .
H23A H 0.2533 1.0956 0.8824 0.047 Uiso 1 1 calc GR . . . .
H23B H 0.2401 1.2062 0.7770 0.047 Uiso 1 1 calc GR . . . .
H23C H 0.4077 1.1111 0.8287 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.1620(3) 0.9733(3) 0.72046(17) 0.0317(5) Uani 1 1 d . . . . .
H24A H 0.1756 0.8828 0.6959 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.1220 1.0676 0.6688 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.0849 0.9891 0.7766 0.048 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Cl1 2.4325(5) . ?
Zr1 Cl2 2.4286(5) . ?
Zr1 C1 2.4723(18) . ?
Zr1 C2 2.5257(19) . ?
Zr1 C3 2.6058(19) . ?
Zr1 C4 2.6354(18) . ?
Zr1 C9 2.5479(18) . ?
Zr1 C10 2.4764(18) . ?
Zr1 C11 2.5016(18) . ?
Zr1 C12 2.6627(18) . ?
Zr1 C17 2.6526(18) . ?
Zr1 C18 2.4901(18) . ?
Si1 C1 1.885(2) . ?
Si1 C10 1.8943(19) . ?
Si1 C23 1.865(2) . ?
Si1 C24 1.864(2) . ?
C1 C2 1.447(3) . ?
C1 C9 1.455(3) . ?
C2 C3 1.416(3) . ?
C2 C19 1.507(3) . ?
C3 C4 1.428(3) . ?
C3 C20 1.496(3) . ?
C4 C5 1.422(3) . ?
C4 C9 1.436(3) . ?
C5 C6 1.358(3) . ?
C6 C7 1.420(3) . ?
C7 C8 1.370(3) . ?
C8 C9 1.423(3) . ?
C10 C11 1.439(2) . ?
C10 C18 1.438(3) . ?
C11 C12 1.431(3) . ?
C11 C21 1.506(3) . ?
C12 C13 1.421(3) . ?
C12 C17 1.422(3) . ?
C13 C14 1.362(3) . ?
C14 C15 1.421(3) . ?
C15 C16 1.367(3) . ?
C16 C17 1.420(3) . ?
C17 C18 1.436(3) . ?
C18 C22 1.508(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Zr1 C1 122.05(5) . . ?
Cl1 Zr1 C2 89.04(5) . . ?
Cl1 Zr1 C3 80.46(5) . . ?
Cl1 Zr1 C4 105.30(4) . . ?
Cl1 Zr1 C9 133.94(5) . . ?
Cl1 Zr1 C10 121.45(4) . . ?
Cl1 Zr1 C11 88.02(4) . . ?
Cl1 Zr1 C12 79.23(4) . . ?
Cl1 Zr1 C17 102.63(4) . . ?
Cl1 Zr1 C18 132.20(4) . . ?
Cl2 Zr1 Cl1 99.984(18) . . ?
Cl2 Zr1 C1 124.13(4) . . ?
Cl2 Zr1 C2 134.06(5) . . ?
Cl2 Zr1 C3 105.00(4) . . ?
Cl2 Zr1 C4 81.62(4) . . ?
Cl2 Zr1 C9 90.86(4) . . ?
Cl2 Zr1 C10 121.00(4) . . ?
Cl2 Zr1 C11 132.15(5) . . ?
Cl2 Zr1 C12 103.06(4) . . ?
Cl2 Zr1 C17 79.18(4) . . ?
Cl2 Zr1 C18 87.54(4) . . ?
C1 Zr1 C2 33.63(6) . . ?
C1 Zr1 C3 55.06(6) . . ?
C1 Zr1 C4 54.62(6) . . ?
C1 Zr1 C9 33.65(6) . . ?
C1 Zr1 C10 68.14(6) . . ?
C1 Zr1 C11 87.67(6) . . ?
C1 Zr1 C12 118.48(6) . . ?
C1 Zr1 C17 119.58(6) . . ?
C1 Zr1 C18 89.03(6) . . ?
C2 Zr1 C3 32.00(6) . . ?
C2 Zr1 C4 52.70(6) . . ?
C2 Zr1 C9 54.03(6) . . ?
C2 Zr1 C12 122.87(6) . . ?
C2 Zr1 C17 142.73(6) . . ?
C3 Zr1 C4 31.62(6) . . ?
C3 Zr1 C12 147.70(6) . . ?
C3 Zr1 C17 174.42(6) . . ?
C4 Zr1 C12 172.99(6) . . ?
C4 Zr1 C17 148.37(6) . . ?
C9 Zr1 C3 53.54(6) . . ?
C9 Zr1 C4 32.11(6) . . ?
C9 Zr1 C12 141.53(6) . . ?
C9 Zr1 C17 123.39(6) . . ?
C10 Zr1 C2 89.81(6) . . ?
C10 Zr1 C3 120.63(6) . . ?
C10 Zr1 C4 119.48(6) . . ?
C10 Zr1 C9 88.37(6) . . ?
C10 Zr1 C11 33.60(6) . . ?
C10 Zr1 C12 53.66(6) . . ?
C10 Zr1 C17 53.80(6) . . ?
C10 Zr1 C18 33.66(6) . . ?
C11 Zr1 C2 92.76(6) . . ?
C11 Zr1 C3 122.84(6) . . ?
C11 Zr1 C4 141.66(6) . . ?
C11 Zr1 C9 116.86(6) . . ?
C11 Zr1 C12 31.97(6) . . ?
C11 Zr1 C17 53.15(6) . . ?
C17 Zr1 C12 31.03(5) . . ?
C18 Zr1 C2 118.85(6) . . ?
C18 Zr1 C3 143.13(6) . . ?
C18 Zr1 C4 122.50(6) . . ?
C18 Zr1 C9 92.55(6) . . ?
C18 Zr1 C11 55.23(6) . . ?
C18 Zr1 C12 53.23(6) . . ?
C18 Zr1 C17 32.23(6) . . ?
C1 Si1 C10 94.38(8) . . ?
C23 Si1 C1 115.80(10) . . ?
C23 Si1 C10 114.43(9) . . ?
C24 Si1 C1 114.93(10) . . ?
C24 Si1 C10 114.04(10) . . ?
C24 Si1 C23 103.75(11) . . ?
Si1 C1 Zr1 98.94(8) . . ?
C2 C1 Zr1 75.21(10) . . ?
C2 C1 Si1 127.91(14) . . ?
C2 C1 C9 105.17(16) . . ?
C9 C1 Zr1 76.03(10) . . ?
C9 C1 Si1 123.88(14) . . ?
C1 C2 Zr1 71.16(10) . . ?
C1 C2 C19 128.27(18) . . ?
C3 C2 Zr1 77.12(11) . . ?
C3 C2 C1 110.34(16) . . ?
C3 C2 C19 121.32(18) . . ?
C19 C2 Zr1 121.08(13) . . ?
C2 C3 Zr1 70.88(11) . . ?
C2 C3 C4 107.43(17) . . ?
C2 C3 C20 126.33(18) . . ?
C4 C3 Zr1 75.33(10) . . ?
C4 C3 C20 125.78(17) . . ?
C20 C3 Zr1 125.42(13) . . ?
C3 C4 Zr1 73.05(10) . . ?
C3 C4 C9 108.34(16) . . ?
C5 C4 Zr1 124.19(13) . . ?
C5 C4 C3 130.77(18) . . ?
C5 C4 C9 120.83(17) . . ?
C9 C4 Zr1 70.59(10) . . ?
C6 C5 C4 118.50(19) . . ?
C5 C6 C7 121.28(18) . . ?
C8 C7 C6 121.84(18) . . ?
C7 C8 C9 118.86(19) . . ?
C1 C9 Zr1 70.33(10) . . ?
C4 C9 Zr1 77.31(10) . . ?
C4 C9 C1 108.64(16) . . ?
C8 C9 Zr1 120.58(13) . . ?
C8 C9 C1 132.64(18) . . ?
C8 C9 C4 118.68(17) . . ?
Si1 C10 Zr1 98.53(8) . . ?
C11 C10 Zr1 74.16(10) . . ?
C11 C10 Si1 122.99(14) . . ?
C18 C10 Zr1 73.69(10) . . ?
C18 C10 Si1 125.28(13) . . ?
C18 C10 C11 107.07(16) . . ?
C10 C11 Zr1 72.24(10) . . ?
C10 C11 C21 129.25(17) . . ?
C12 C11 Zr1 80.23(10) . . ?
C12 C11 C10 108.25(16) . . ?
C12 C11 C21 121.27(17) . . ?
C21 C11 Zr1 124.06(13) . . ?
C11 C12 Zr1 67.80(10) . . ?
C13 C12 Zr1 125.49(13) . . ?
C13 C12 C11 131.52(18) . . ?
C13 C12 C17 120.31(18) . . ?
C17 C12 Zr1 74.09(10) . . ?
C17 C12 C11 108.14(16) . . ?
C14 C13 C12 118.46(19) . . ?
C13 C14 C15 121.33(19) . . ?
C16 C15 C14 121.6(2) . . ?
C15 C16 C17 118.46(19) . . ?
C12 C17 Zr1 74.88(10) . . ?
C12 C17 C18 108.13(16) . . ?
C16 C17 Zr1 124.89(12) . . ?
C16 C17 C12 119.79(17) . . ?
C16 C17 C18 132.05(18) . . ?
C18 C17 Zr1 67.64(10) . . ?
C10 C18 Zr1 72.65(10) . . ?
C10 C18 C22 129.83(17) . . ?
C17 C18 Zr1 80.13(10) . . ?
C17 C18 C10 108.04(15) . . ?
C17 C18 C22 121.50(17) . . ?
C22 C18 Zr1 120.88(12) . . ?

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 67.81(14) . . . . ?
Zr1 C1 C2 C19 -115.2(2) . . . . ?
Zr1 C1 C9 C4 -68.48(13) . . . . ?
Zr1 C1 C9 C8 113.9(2) . . . . ?
Zr1 C2 C3 C4 67.07(13) . . . . ?
Zr1 C2 C3 C20 -120.43(19) . . . . ?
Zr1 C3 C4 C5 -120.9(2) . . . . ?
Zr1 C3 C4 C9 62.16(13) . . . . ?
Zr1 C4 C5 C6 85.4(2) . . . . ?
Zr1 C4 C9 C1 63.89(12) . . . . ?
Zr1 C4 C9 C8 -118.11(16) . . . . ?
Zr1 C10 C11 C12 -72.95(13) . . . . ?
Zr1 C10 C11 C21 119.8(2) . . . . ?
Zr1 C10 C18 C17 73.10(12) . . . . ?
Zr1 C10 C18 C22 -116.1(2) . . . . ?
Zr1 C11 C12 C13 118.4(2) . . . . ?
Zr1 C11 C12 C17 -63.57(13) . . . . ?
Zr1 C12 C13 C14 -93.0(2) . . . . ?
Zr1 C12 C17 C16 121.88(16) . . . . ?
Zr1 C12 C17 C18 -59.80(12) . . . . ?
Zr1 C17 C18 C10 -67.97(12) . . . . ?
Zr1 C17 C18 C22 120.29(17) . . . . ?
Si1 C1 C2 Zr1 89.90(14) . . . . ?
Si1 C1 C2 C3 157.71(14) . . . . ?
Si1 C1 C2 C19 -25.3(3) . . . . ?
Si1 C1 C9 Zr1 -91.48(13) . . . . ?
Si1 C1 C9 C4 -159.96(13) . . . . ?
Si1 C1 C9 C8 22.4(3) . . . . ?
Si1 C10 C11 Zr1 -89.98(12) . . . . ?
Si1 C10 C11 C12 -162.93(13) . . . . ?
Si1 C10 C11 C21 29.9(3) . . . . ?
Si1 C10 C18 Zr1 88.99(13) . . . . ?
Si1 C10 C18 C17 162.09(13) . . . . ?
Si1 C10 C18 C22 -27.1(3) . . . . ?
C1 Si1 C10 Zr1 -0.42(8) . . . . ?
C1 Si1 C10 C11 76.19(16) . . . . ?
C1 Si1 C10 C18 -76.43(16) . . . . ?
C1 C2 C3 Zr1 -64.02(13) . . . . ?
C1 C2 C3 C4 3.0(2) . . . . ?
C1 C2 C3 C20 175.55(18) . . . . ?
C2 C1 C9 Zr1 70.12(12) . . . . ?
C2 C1 C9 C4 1.6(2) . . . . ?
C2 C1 C9 C8 -176.0(2) . . . . ?
C2 C3 C4 Zr1 -64.09(13) . . . . ?
C2 C3 C4 C5 175.05(19) . . . . ?
C2 C3 C4 C9 -1.9(2) . . . . ?
C3 C4 C5 C6 -177.6(2) . . . . ?
C3 C4 C9 Zr1 -63.74(13) . . . . ?
C3 C4 C9 C1 0.1(2) . . . . ?
C3 C4 C9 C8 178.14(17) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C4 C9 Zr1 118.92(17) . . . . ?
C5 C4 C9 C1 -177.20(17) . . . . ?
C5 C4 C9 C8 0.8(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 Zr1 -92.3(2) . . . . ?
C7 C8 C9 C1 177.0(2) . . . . ?
C7 C8 C9 C4 -0.5(3) . . . . ?
C9 C1 C2 Zr1 -70.71(12) . . . . ?
C9 C1 C2 C3 -2.9(2) . . . . ?
C9 C1 C2 C19 174.10(19) . . . . ?
C9 C4 C5 C6 -1.0(3) . . . . ?
C10 Si1 C1 Zr1 0.42(8) . . . . ?
C10 Si1 C1 C2 -77.75(17) . . . . ?
C10 Si1 C1 C9 79.54(16) . . . . ?
C10 C11 C12 Zr1 67.50(12) . . . . ?
C10 C11 C12 C13 -174.06(19) . . . . ?
C10 C11 C12 C17 3.9(2) . . . . ?
C11 C10 C18 Zr1 -67.21(12) . . . . ?
C11 C10 C18 C17 5.9(2) . . . . ?
C11 C10 C18 C22 176.72(18) . . . . ?
C11 C12 C13 C14 176.29(19) . . . . ?
C11 C12 C17 Zr1 59.55(12) . . . . ?
C11 C12 C17 C16 -178.57(16) . . . . ?
C11 C12 C17 C18 -0.2(2) . . . . ?
C12 C13 C14 C15 1.8(3) . . . . ?
C12 C17 C18 Zr1 64.44(12) . . . . ?
C12 C17 C18 C10 -3.5(2) . . . . ?
C12 C17 C18 C22 -175.28(16) . . . . ?
C13 C12 C17 Zr1 -122.19(17) . . . . ?
C13 C12 C17 C16 -0.3(3) . . . . ?
C13 C12 C17 C18 178.01(17) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C15 C16 C17 -1.5(3) . . . . ?
C15 C16 C17 Zr1 93.7(2) . . . . ?
C15 C16 C17 C12 1.8(3) . . . . ?
C15 C16 C17 C18 -176.06(19) . . . . ?
C16 C17 C18 Zr1 -117.5(2) . . . . ?
C16 C17 C18 C10 174.51(19) . . . . ?
C16 C17 C18 C22 2.8(3) . . . . ?
C17 C12 C13 C14 -1.5(3) . . . . ?
C18 C10 C11 Zr1 66.89(12) . . . . ?
C18 C10 C11 C12 -6.1(2) . . . . ?
C18 C10 C11 C21 -173.27(19) . . . . ?
C19 C2 C3 Zr1 118.74(18) . . . . ?
C19 C2 C3 C4 -174.20(17) . . . . ?
C19 C2 C3 C20 -1.7(3) . . . . ?
C20 C3 C4 Zr1 123.35(19) . . . . ?
C20 C3 C4 C5 2.5(3) . . . . ?
C20 C3 C4 C9 -174.49(18) . . . . ?
C21 C11 C12 Zr1 -124.07(18) . . . . ?
C21 C11 C12 C13 -5.6(3) . . . . ?
C21 C11 C12 C17 172.36(17) . . . . ?
C23 Si1 C1 Zr1 120.27(9) . . . . ?
C23 Si1 C1 C2 42.1(2) . . . . ?
C23 Si1 C1 C9 -160.61(15) . . . . ?
C23 Si1 C10 Zr1 -121.37(10) . . . . ?
C23 Si1 C10 C11 -44.76(18) . . . . ?
C23 Si1 C10 C18 162.62(16) . . . . ?
C24 Si1 C1 Zr1 -118.67(10) . . . . ?
C24 Si1 C1 C2 163.16(17) . . . . ?
C24 Si1 C1 C9 -39.55(19) . . . . ?
C24 Si1 C10 Zr1 119.39(9) . . . . ?
C24 Si1 C10 C11 -164.01(15) . . . . ?
C24 Si1 C10 C18 43.37(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1974080'
loop_
_audit_author_name
_audit_author_address
'Dmitry Uborsky'
;Lomonosov Moscow State University
Russia
;
_audit_update_record             
;
2019-12-25 deposited with the CCDC.	2020-02-12 downloaded from the CCDC.
;
_audit_creation_date             2018-07-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 Cl2 Si Zr'
_chemical_formula_sum            'C32 H26 Cl2 Si Zr'
_chemical_formula_weight         600.74
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1061(4)
_cell_length_b                   10.6032(4)
_cell_length_c                   24.5397(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.9880(10)
_cell_angle_gamma                90
_cell_volume                     2610.07(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0585 before and 0.0501 after correction. The Ratio of minimum to maximum transmission is 0.9472. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51545
_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         28.999
_diffrn_reflns_theta_min         1.672
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5910
_reflns_number_total             6941
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+1.6997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0713
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.40012(2) 0.78946(2) 0.60177(2) 0.01371(5) Uani 1 1 d . . . . .
Cl1 Cl 0.20041(4) 0.74415(4) 0.64366(2) 0.02154(9) Uani 1 1 d . . . . .
Cl2 Cl 0.34331(5) 0.99436(4) 0.56154(2) 0.02503(10) Uani 1 1 d . . . . .
Si1 Si 0.69894(5) 0.67700(5) 0.58598(2) 0.01638(10) Uani 1 1 d . . . . .
C1 C 0.52894(17) 0.64907(16) 0.54797(7) 0.0178(3) Uani 1 1 d . . . . .
C2 C 0.46268(17) 0.73578(17) 0.50926(7) 0.0181(3) Uani 1 1 d . . . . .
H2 H 0.5056 0.7974 0.4910 0.022 Uiso 1 1 calc R . . . .
C3 C 0.32345(17) 0.71575(17) 0.50239(7) 0.0177(3) Uani 1 1 d . . . . .
C4 C 0.29867(17) 0.60863(16) 0.53572(7) 0.0179(3) Uani 1 1 d . . . . .
C5 C 0.18003(18) 0.54113(18) 0.54246(7) 0.0208(3) Uani 1 1 d . . . . .
H5 H 0.0982 0.5676 0.5247 0.025 Uiso 1 1 calc R . . . .
C6 C 0.1883(2) 0.43681(18) 0.57543(8) 0.0248(4) Uani 1 1 d . . . . .
H6 H 0.1114 0.3915 0.5796 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3123(2) 0.39637(18) 0.60344(8) 0.0248(4) Uani 1 1 d . . . . .
H7 H 0.3147 0.3249 0.6255 0.030 Uiso 1 1 calc R . . . .
C8 C 0.42823(19) 0.45990(17) 0.59878(7) 0.0208(4) Uani 1 1 d . . . . .
H8 H 0.5082 0.4332 0.6181 0.025 Uiso 1 1 calc R . . . .
C9 C 0.42459(17) 0.56773(16) 0.56385(7) 0.0176(3) Uani 1 1 d . . . . .
C10 C 0.63478(16) 0.76542(16) 0.64423(7) 0.0152(3) Uani 1 1 d . . . . .
C11 C 0.55820(16) 0.72167(15) 0.68625(7) 0.0143(3) Uani 1 1 d . . . . .
C12 C 0.49535(16) 0.82955(16) 0.70813(7) 0.0159(3) Uani 1 1 d . . . . .
C13 C 0.42737(17) 0.84391(17) 0.75515(7) 0.0196(3) Uani 1 1 d . . . . .
H13 H 0.4103 0.7747 0.7765 0.023 Uiso 1 1 calc R . . . .
C14 C 0.38771(19) 0.96226(18) 0.76814(8) 0.0235(4) Uani 1 1 d . . . . .
H14 H 0.3462 0.9736 0.7996 0.028 Uiso 1 1 calc R . . . .
C15 C 0.40824(19) 1.06808(18) 0.73493(8) 0.0245(4) Uani 1 1 d . . . . .
H15 H 0.3755 1.1463 0.7440 0.029 Uiso 1 1 calc R . . . .
C16 C 0.47479(18) 1.05803(17) 0.69006(8) 0.0221(4) Uani 1 1 d . . . . .
H16 H 0.4878 1.1282 0.6686 0.027 Uiso 1 1 calc R . . . .
C17 C 0.52393(16) 0.93732(16) 0.67678(7) 0.0168(3) Uani 1 1 d . . . . .
C18 C 0.60666(16) 0.89675(16) 0.63680(7) 0.0164(3) Uani 1 1 d . . . . .
H18 H 0.6373 0.9478 0.6102 0.020 Uiso 1 1 calc R . . . .
C19 C 0.22321(18) 0.78217(17) 0.46373(7) 0.0188(3) Uani 1 1 d . . . . .
C20 C 0.10026(19) 0.81906(19) 0.47893(8) 0.0240(4) Uani 1 1 d . . . . .
H20 H 0.0811 0.8033 0.5144 0.029 Uiso 1 1 calc R . . . .
C21 C 0.0063(2) 0.8789(2) 0.44185(8) 0.0282(4) Uani 1 1 d . . . . .
H21 H -0.0748 0.9037 0.4527 0.034 Uiso 1 1 calc R . . . .
C22 C 0.0328(2) 0.9017(2) 0.38871(8) 0.0307(4) Uani 1 1 d . . . . .
H22 H -0.0307 0.9411 0.3638 0.037 Uiso 1 1 calc R . . . .
C23 C 0.1544(2) 0.86566(19) 0.37282(8) 0.0284(4) Uani 1 1 d . . . . .
H23 H 0.1724 0.8807 0.3371 0.034 Uiso 1 1 calc R . . . .
C24 C 0.24939(19) 0.80715(18) 0.41014(7) 0.0229(4) Uani 1 1 d . . . . .
H24 H 0.3312 0.7844 0.3994 0.028 Uiso 1 1 calc R . . . .
C25 C 0.56276(17) 0.59528(16) 0.71175(7) 0.0161(3) Uani 1 1 d . . . . .
C26 C 0.44958(18) 0.54258(17) 0.73042(7) 0.0191(3) Uani 1 1 d . . . . .
H26 H 0.3694 0.5866 0.7259 0.023 Uiso 1 1 calc R . . . .
C27 C 0.45573(19) 0.42536(18) 0.75562(8) 0.0243(4) Uani 1 1 d . . . . .
H27 H 0.3805 0.3922 0.7687 0.029 Uiso 1 1 calc R . . . .
C28 C 0.5736(2) 0.35759(18) 0.76128(8) 0.0272(4) Uani 1 1 d . . . . .
H28 H 0.5774 0.2785 0.7778 0.033 Uiso 1 1 calc R . . . .
C29 C 0.6855(2) 0.40776(18) 0.74239(8) 0.0260(4) Uani 1 1 d . . . . .
H29 H 0.7639 0.3612 0.7452 0.031 Uiso 1 1 calc R . . . .
C30 C 0.68166(18) 0.52763(17) 0.71914(7) 0.0201(3) Uani 1 1 d . . . . .
H30 H 0.7589 0.5627 0.7085 0.024 Uiso 1 1 calc R . . . .
C31 C 0.79552(19) 0.78869(19) 0.54816(8) 0.0238(4) Uani 1 1 d . . . . .
H31A H 0.7426 0.8623 0.5383 0.036 Uiso 1 1 calc GR . . . .
H31B H 0.8187 0.7488 0.5155 0.036 Uiso 1 1 calc GR . . . .
H31C H 0.8753 0.8128 0.5711 0.036 Uiso 1 1 calc GR . . . .
C32 C 0.8023(2) 0.53414(18) 0.60217(8) 0.0247(4) Uani 1 1 d . . . . .
H32A H 0.8807 0.5563 0.6263 0.037 Uiso 1 1 calc GR . . . .
H32B H 0.8278 0.4994 0.5689 0.037 Uiso 1 1 calc GR . . . .
H32C H 0.7518 0.4728 0.6197 0.037 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Cl1 2.4219(4) . ?
Zr1 Cl2 2.4263(5) . ?
Zr1 C1 2.4641(17) . ?
Zr1 C2 2.4953(17) . ?
Zr1 C3 2.5881(17) . ?
Zr1 C4 2.6362(17) . ?
Zr1 C9 2.5515(17) . ?
Zr1 C10 2.4847(16) . ?
Zr1 C11 2.5615(16) . ?
Zr1 C12 2.7033(16) . ?
Zr1 C17 2.6175(16) . ?
Zr1 C18 2.4400(17) . ?
Si1 C1 1.8760(18) . ?
Si1 C10 1.8890(17) . ?
Si1 C31 1.8538(19) . ?
Si1 C32 1.8553(19) . ?
C1 C2 1.429(2) . ?
C1 C9 1.452(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.413(2) . ?
C3 C4 1.439(2) . ?
C3 C19 1.479(2) . ?
C4 C5 1.423(2) . ?
C4 C9 1.439(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.367(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.420(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.427(2) . ?
C10 C11 1.439(2) . ?
C10 C18 1.428(2) . ?
C11 C12 1.443(2) . ?
C11 C25 1.477(2) . ?
C12 C13 1.421(2) . ?
C12 C17 1.427(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.367(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.417(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.425(2) . ?
C17 C18 1.430(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(3) . ?
C19 C24 1.398(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(2) . ?
C25 C30 1.392(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(3) . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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 Cl2 100.494(17) . . ?
Cl1 Zr1 C1 129.01(4) . . ?
Cl1 Zr1 C2 131.10(4) . . ?
Cl1 Zr1 C3 99.82(4) . . ?
Cl1 Zr1 C4 80.49(4) . . ?
Cl1 Zr1 C9 95.44(4) . . ?
Cl1 Zr1 C10 127.14(4) . . ?
Cl1 Zr1 C11 94.05(4) . . ?
Cl1 Zr1 C12 80.71(4) . . ?
Cl1 Zr1 C17 99.91(4) . . ?
Cl1 Zr1 C18 131.63(4) . . ?
Cl2 Zr1 C1 115.93(4) . . ?
Cl2 Zr1 C2 84.70(4) . . ?
Cl2 Zr1 C3 81.84(4) . . ?
Cl2 Zr1 C4 110.25(4) . . ?
Cl2 Zr1 C9 134.86(4) . . ?
Cl2 Zr1 C10 115.41(4) . . ?
Cl2 Zr1 C11 132.38(4) . . ?
Cl2 Zr1 C12 106.91(4) . . ?
Cl2 Zr1 C17 79.57(4) . . ?
Cl2 Zr1 C18 82.86(4) . . ?
C1 Zr1 C2 33.48(6) . . ?
C1 Zr1 C3 55.24(6) . . ?
C1 Zr1 C4 54.73(6) . . ?
C1 Zr1 C9 33.60(5) . . ?
C1 Zr1 C10 67.86(6) . . ?
C1 Zr1 C11 86.90(5) . . ?
C1 Zr1 C12 117.58(5) . . ?
C1 Zr1 C17 120.01(6) . . ?
C2 Zr1 C3 32.20(5) . . ?
C2 Zr1 C4 52.95(5) . . ?
C2 Zr1 C9 53.95(6) . . ?
C2 Zr1 C11 118.05(6) . . ?
C2 Zr1 C12 144.53(5) . . ?
C2 Zr1 C17 128.61(6) . . ?
C3 Zr1 C4 31.97(5) . . ?
C3 Zr1 C12 171.05(5) . . ?
C3 Zr1 C17 154.98(5) . . ?
C4 Zr1 C12 140.72(5) . . ?
C9 Zr1 C3 53.80(6) . . ?
C9 Zr1 C4 32.15(5) . . ?
C9 Zr1 C11 87.60(5) . . ?
C9 Zr1 C12 117.26(5) . . ?
C9 Zr1 C17 138.51(6) . . ?
C10 Zr1 C2 91.35(6) . . ?
C10 Zr1 C3 121.68(5) . . ?
C10 Zr1 C4 117.59(6) . . ?
C10 Zr1 C9 85.90(6) . . ?
C10 Zr1 C11 33.10(5) . . ?
C10 Zr1 C12 53.25(5) . . ?
C10 Zr1 C17 54.29(5) . . ?
C11 Zr1 C3 139.79(5) . . ?
C11 Zr1 C4 116.82(5) . . ?
C11 Zr1 C12 31.67(5) . . ?
C11 Zr1 C17 53.21(5) . . ?
C17 Zr1 C4 170.01(5) . . ?
C17 Zr1 C12 31.05(5) . . ?
C18 Zr1 C1 89.16(6) . . ?
C18 Zr1 C2 97.26(6) . . ?
C18 Zr1 C3 128.17(5) . . ?
C18 Zr1 C4 143.88(5) . . ?
C18 Zr1 C9 116.19(6) . . ?
C18 Zr1 C10 33.71(5) . . ?
C18 Zr1 C11 54.77(5) . . ?
C18 Zr1 C12 52.97(5) . . ?
C18 Zr1 C17 32.62(5) . . ?
C1 Si1 C10 94.40(7) . . ?
C31 Si1 C1 110.98(8) . . ?
C31 Si1 C10 108.17(8) . . ?
C31 Si1 C32 108.17(9) . . ?
C32 Si1 C1 115.80(9) . . ?
C32 Si1 C10 118.63(8) . . ?
Si1 C1 Zr1 98.62(7) . . ?
C2 C1 Zr1 74.46(10) . . ?
C2 C1 Si1 123.76(13) . . ?
C2 C1 C9 105.29(15) . . ?
C9 C1 Zr1 76.51(10) . . ?
C9 C1 Si1 127.70(13) . . ?
Zr1 C2 H2 117.6 . . ?
C1 C2 Zr1 72.06(9) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 Zr1 77.52(10) . . ?
C3 C2 C1 111.22(15) . . ?
C3 C2 H2 124.4 . . ?
C2 C3 Zr1 70.28(9) . . ?
C2 C3 C4 106.89(15) . . ?
C2 C3 C19 126.82(16) . . ?
C4 C3 Zr1 75.86(9) . . ?
C4 C3 C19 125.96(16) . . ?
C19 C3 Zr1 124.32(12) . . ?
C3 C4 Zr1 72.18(9) . . ?
C3 C4 C9 107.80(15) . . ?
C5 C4 Zr1 124.37(11) . . ?
C5 C4 C3 132.08(17) . . ?
C5 C4 C9 120.07(16) . . ?
C9 C4 Zr1 70.68(9) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.93(18) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.20(17) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.66(17) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.5 . . ?
C7 C8 C9 119.00(17) . . ?
C9 C8 H8 120.5 . . ?
C1 C9 Zr1 69.90(9) . . ?
C4 C9 Zr1 77.17(10) . . ?
C4 C9 C1 108.73(15) . . ?
C8 C9 Zr1 121.05(11) . . ?
C8 C9 C1 132.13(17) . . ?
C8 C9 C4 119.11(16) . . ?
Si1 C10 Zr1 97.56(7) . . ?
C11 C10 Zr1 76.38(9) . . ?
C11 C10 Si1 130.26(12) . . ?
C18 C10 Zr1 71.43(9) . . ?
C18 C10 Si1 117.93(12) . . ?
C18 C10 C11 106.84(14) . . ?
C10 C11 Zr1 70.52(9) . . ?
C10 C11 C12 108.08(14) . . ?
C10 C11 C25 127.15(15) . . ?
C12 C11 Zr1 79.59(9) . . ?
C12 C11 C25 123.64(15) . . ?
C25 C11 Zr1 125.56(11) . . ?
C11 C12 Zr1 68.74(9) . . ?
C13 C12 Zr1 130.57(12) . . ?
C13 C12 C11 131.68(16) . . ?
C13 C12 C17 120.10(16) . . ?
C17 C12 Zr1 71.15(9) . . ?
C17 C12 C11 107.89(14) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.18(17) . . ?
C14 C13 H13 120.9 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.69(17) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.61(17) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 120.8 . . ?
C15 C16 C17 118.36(17) . . ?
C17 C16 H16 120.8 . . ?
C12 C17 Zr1 77.80(9) . . ?
C12 C17 C18 107.61(15) . . ?
C16 C17 Zr1 123.28(12) . . ?
C16 C17 C12 119.82(16) . . ?
C16 C17 C18 132.53(16) . . ?
C18 C17 Zr1 66.85(9) . . ?
Zr1 C18 H18 111.6 . . ?
C10 C18 Zr1 74.86(9) . . ?
C10 C18 C17 109.23(15) . . ?
C10 C18 H18 125.4 . . ?
C17 C18 Zr1 80.53(10) . . ?
C17 C18 H18 125.4 . . ?
C20 C19 C3 121.62(16) . . ?
C20 C19 C24 118.35(17) . . ?
C24 C19 C3 120.02(16) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.90(18) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.21(19) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.73(18) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.14(18) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.66(18) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C11 121.09(15) . . ?
C30 C25 C11 120.30(16) . . ?
C30 C25 C26 118.58(16) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.67(17) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.12(18) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.78(18) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.46(18) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.28(17) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 C1 C2 C3 -68.32(13) . . . . ?
Zr1 C1 C9 C4 68.05(12) . . . . ?
Zr1 C1 C9 C8 -114.18(19) . . . . ?
Zr1 C2 C3 C4 -67.66(12) . . . . ?
Zr1 C2 C3 C19 118.67(17) . . . . ?
Zr1 C3 C4 C5 120.57(19) . . . . ?
Zr1 C3 C4 C9 -62.09(11) . . . . ?
Zr1 C3 C19 C20 -49.4(2) . . . . ?
Zr1 C3 C19 C24 131.93(15) . . . . ?
Zr1 C4 C5 C6 -86.8(2) . . . . ?
Zr1 C4 C9 C1 -63.29(11) . . . . ?
Zr1 C4 C9 C8 118.60(15) . . . . ?
Zr1 C10 C11 C12 -71.51(11) . . . . ?
Zr1 C10 C11 C25 120.39(16) . . . . ?
Zr1 C10 C18 C17 74.05(12) . . . . ?
Zr1 C11 C12 C13 126.01(19) . . . . ?
Zr1 C11 C12 C17 -60.67(12) . . . . ?
Zr1 C11 C25 C26 -57.2(2) . . . . ?
Zr1 C11 C25 C30 124.73(15) . . . . ?
Zr1 C12 C13 C14 -88.5(2) . . . . ?
Zr1 C12 C17 C16 121.55(16) . . . . ?
Zr1 C12 C17 C18 -60.62(11) . . . . ?
Zr1 C17 C18 C10 -70.21(12) . . . . ?
Si1 C1 C2 Zr1 -90.07(12) . . . . ?
Si1 C1 C2 C3 -158.39(13) . . . . ?
Si1 C1 C9 Zr1 90.54(13) . . . . ?
Si1 C1 C9 C4 158.58(13) . . . . ?
Si1 C1 C9 C8 -23.6(3) . . . . ?
Si1 C10 C11 Zr1 -88.41(13) . . . . ?
Si1 C10 C11 C12 -159.91(13) . . . . ?
Si1 C10 C11 C25 32.0(3) . . . . ?
Si1 C10 C18 Zr1 88.79(10) . . . . ?
Si1 C10 C18 C17 162.84(12) . . . . ?
C1 Si1 C10 Zr1 -10.44(7) . . . . ?
C1 Si1 C10 C11 68.09(16) . . . . ?
C1 Si1 C10 C18 -83.39(14) . . . . ?
C1 C2 C3 Zr1 64.89(12) . . . . ?
C1 C2 C3 C4 -2.8(2) . . . . ?
C1 C2 C3 C19 -176.44(16) . . . . ?
C2 C1 C9 Zr1 -69.44(11) . . . . ?
C2 C1 C9 C4 -1.39(18) . . . . ?
C2 C1 C9 C8 176.38(17) . . . . ?
C2 C3 C4 Zr1 63.88(11) . . . . ?
C2 C3 C4 C5 -175.54(18) . . . . ?
C2 C3 C4 C9 1.80(18) . . . . ?
C2 C3 C19 C20 -139.43(19) . . . . ?
C2 C3 C19 C24 41.9(3) . . . . ?
C3 C4 C5 C6 176.38(18) . . . . ?
C3 C4 C9 Zr1 63.05(12) . . . . ?
C3 C4 C9 C1 -0.24(18) . . . . ?
C3 C4 C9 C8 -178.35(15) . . . . ?
C3 C19 C20 C21 -178.63(18) . . . . ?
C3 C19 C24 C23 177.83(17) . . . . ?
C4 C3 C19 C20 48.1(3) . . . . ?
C4 C3 C19 C24 -130.62(19) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C5 C4 C9 Zr1 -119.23(15) . . . . ?
C5 C4 C9 C1 177.48(15) . . . . ?
C5 C4 C9 C8 -0.6(2) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C7 C8 C9 Zr1 93.91(18) . . . . ?
C7 C8 C9 C1 -175.88(18) . . . . ?
C7 C8 C9 C4 1.7(2) . . . . ?
C9 C1 C2 Zr1 70.91(11) . . . . ?
C9 C1 C2 C3 2.59(19) . . . . ?
C9 C4 C5 C6 -0.7(3) . . . . ?
C10 Si1 C1 Zr1 10.56(8) . . . . ?
C10 Si1 C1 C2 87.58(15) . . . . ?
C10 Si1 C1 C9 -69.01(16) . . . . ?
C10 C11 C12 Zr1 65.37(11) . . . . ?
C10 C11 C12 C13 -168.62(18) . . . . ?
C10 C11 C12 C17 4.70(18) . . . . ?
C10 C11 C25 C26 -148.77(17) . . . . ?
C10 C11 C25 C30 33.2(2) . . . . ?
C11 C10 C18 Zr1 -68.83(11) . . . . ?
C11 C10 C18 C17 5.22(19) . . . . ?
C11 C12 C13 C14 174.43(18) . . . . ?
C11 C12 C17 Zr1 59.15(11) . . . . ?
C11 C12 C17 C16 -179.31(15) . . . . ?
C11 C12 C17 C18 -1.47(18) . . . . ?
C11 C25 C26 C27 -178.25(16) . . . . ?
C11 C25 C30 C29 -179.01(16) . . . . ?
C12 C11 C25 C26 44.8(2) . . . . ?
C12 C11 C25 C30 -133.23(18) . . . . ?
C12 C13 C14 C15 2.5(3) . . . . ?
C12 C17 C18 Zr1 67.86(12) . . . . ?
C12 C17 C18 C10 -2.35(19) . . . . ?
C13 C12 C17 Zr1 -126.61(15) . . . . ?
C13 C12 C17 C16 -5.1(2) . . . . ?
C13 C12 C17 C18 172.77(15) . . . . ?
C13 C14 C15 C16 -3.5(3) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 Zr1 98.90(19) . . . . ?
C15 C16 C17 C12 4.0(3) . . . . ?
C15 C16 C17 C18 -173.17(18) . . . . ?
C16 C17 C18 Zr1 -114.7(2) . . . . ?
C16 C17 C18 C10 175.10(18) . . . . ?
C17 C12 C13 C14 1.8(3) . . . . ?
C18 C10 C11 Zr1 65.44(11) . . . . ?
C18 C10 C11 C12 -6.07(18) . . . . ?
C18 C10 C11 C25 -174.18(15) . . . . ?
C19 C3 C4 Zr1 -122.38(17) . . . . ?
C19 C3 C4 C5 -1.8(3) . . . . ?
C19 C3 C4 C9 175.54(16) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C20 C19 C24 C23 -0.9(3) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C19 1.0(3) . . . . ?
C24 C19 C20 C21 0.1(3) . . . . ?
C25 C11 C12 Zr1 -126.01(16) . . . . ?
C25 C11 C12 C13 0.0(3) . . . . ?
C25 C11 C12 C17 173.32(15) . . . . ?
C25 C26 C27 C28 -1.7(3) . . . . ?
C26 C25 C30 C29 2.9(3) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
C28 C29 C30 C25 -3.8(3) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
C31 Si1 C1 Zr1 -100.82(8) . . . . ?
C31 Si1 C1 C2 -23.80(17) . . . . ?
C31 Si1 C1 C9 179.61(15) . . . . ?
C31 Si1 C10 Zr1 103.34(8) . . . . ?
C31 Si1 C10 C11 -178.13(15) . . . . ?
C31 Si1 C10 C18 30.39(15) . . . . ?
C32 Si1 C1 Zr1 135.38(8) . . . . ?
C32 Si1 C1 C2 -147.60(14) . . . . ?
C32 Si1 C1 C9 55.81(18) . . . . ?
C32 Si1 C10 Zr1 -133.07(8) . . . . ?
C32 Si1 C10 C11 -54.55(18) . . . . ?
C32 Si1 C10 C18 153.98(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
