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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_080ZRT18
_database_code_depnum_ccdc_archive 'CCDC 1883429'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 Cl2 Si Zr'
_chemical_formula_sum            'C26 H36 Cl2 Si Zr'
_chemical_formula_weight         538.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.62860(10)
_cell_length_b                   14.85010(10)
_cell_length_c                   14.95890(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.3320(10)
_cell_angle_gamma                90
_cell_volume                     2549.00(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    25268
_cell_measurement_theta_min      4.1860
_cell_measurement_theta_max      75.6430

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    5.981
_shelx_estimated_absorpt_T_min   0.308
_shelx_estimated_absorpt_T_max   0.663
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -5 -7 0.0518
3 5 7 0.0518
-7 -1 6 0.1119
3 -3 -9 0.0817
6 5 3 0.0911
2 -8 5 0.0429
-2 8 -5 0.0427
-1 -9 -2 0.0375
1 9 2 0.0375
-2 -5 8 0.0781
-2 3 9 0.0816
2 2 -9 0.0770
-3 2 -8 0.0486
3 -2 8 0.0486
-2 9 1 0.0538
2 -9 -1 0.0538
0 -5 8 0.0534
0 9 -2 0.0377
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.0(2)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            51024
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.223
_diffrn_reflns_theta_max         74.482
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5221
_reflns_number_gt                4848
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+1.5929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5221
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.74896(13) 0.42957(10) 0.27528(10) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.68880(13) 0.46155(11) 0.18909(11) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.74100(14) 0.42659(11) 0.11760(11) 0.0240(3) Uani 1 1 d . . . . .
C4 C 0.92996(16) 0.33146(13) 0.11629(13) 0.0323(4) Uani 1 1 d . . . . .
C5 C 1.01310(16) 0.28249(13) 0.17184(15) 0.0358(4) Uani 1 1 d . . . . .
C6 C 1.02180(15) 0.28617(12) 0.26834(15) 0.0341(4) Uani 1 1 d . . . . .
C7 C 0.94551(14) 0.33671(12) 0.30968(12) 0.0274(3) Uani 1 1 d . . . . .
C8 C 0.84802(13) 0.37815(10) 0.25330(11) 0.0210(3) Uani 1 1 d . . . . .
C9 C 0.84264(14) 0.37705(11) 0.15659(11) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.58978(15) 0.52846(11) 0.17376(12) 0.0286(3) Uani 1 1 d . . . . .
H10A H 0.5951 0.5642 0.1195 0.043 Uiso 1 1 calc R U . . .
H10B H 0.5947 0.5685 0.2264 0.043 Uiso 1 1 calc R U . . .
H10C H 0.5153 0.4962 0.1655 0.043 Uiso 1 1 calc R U . . .
C11 C 0.69780(18) 0.44945(14) 0.01976(12) 0.0368(4) Uani 1 1 d . . . . .
H11A H 0.6149 0.4651 0.0121 0.055 Uiso 1 1 calc R U . . .
H11B H 0.7084 0.3974 -0.0183 0.055 Uiso 1 1 calc R U . . .
H11C H 0.7420 0.5007 0.0019 0.055 Uiso 1 1 calc R U . . .
C12 C 0.9288(2) 0.33807(19) 0.01536(15) 0.0527(6) Uani 1 1 d . . . . .
H12A H 1.0061 0.3226 0.0017 0.079 Uiso 1 1 calc R U . . .
H12B H 0.9089 0.3997 -0.0049 0.079 Uiso 1 1 calc R U . . .
H12C H 0.8709 0.2962 -0.0162 0.079 Uiso 1 1 calc R U . . .
C13 C 1.0999(2) 0.22526(16) 0.1310(2) 0.0539(6) Uani 1 1 d . . . . .
H13A H 1.0692 0.2130 0.0673 0.081 Uiso 1 1 calc R U . . .
H13B H 1.1125 0.1683 0.1642 0.081 Uiso 1 1 calc R U . . .
H13C H 1.1741 0.2576 0.1354 0.081 Uiso 1 1 calc R U . . .
C14 C 1.12110(18) 0.23695(17) 0.32626(19) 0.0536(6) Uani 1 1 d . . . . .
H14A H 1.1951 0.2660 0.3201 0.080 Uiso 1 1 calc R U . . .
H14B H 1.1224 0.1741 0.3064 0.080 Uiso 1 1 calc R U . . .
H14C H 1.1101 0.2389 0.3898 0.080 Uiso 1 1 calc R U . . .
C15 C 0.96950(16) 0.35871(15) 0.40925(13) 0.0382(4) Uani 1 1 d . . . . .
H15A H 0.9352 0.3121 0.4432 0.057 Uiso 1 1 calc R U . . .
H15B H 0.9350 0.4173 0.4196 0.057 Uiso 1 1 calc R U . . .
H15C H 1.0539 0.3610 0.4298 0.057 Uiso 1 1 calc R U . . .
C16 C 0.63312(15) 0.29857(11) 0.35887(11) 0.0239(3) Uani 1 1 d . . . . .
C17 C 0.52486(14) 0.27004(11) 0.30791(11) 0.0247(3) Uani 1 1 d . . . . .
H17 H 0.4555 0.3049 0.2984 0.030 Uiso 1 1 calc R U . . .
C18 C 0.53586(15) 0.18207(11) 0.27344(12) 0.0260(3) Uani 1 1 d . . . . .
C19 C 0.65107(15) 0.15473(11) 0.30326(12) 0.0283(3) Uani 1 1 d . . . . .
H19 H 0.6831 0.0979 0.2914 0.034 Uiso 1 1 calc R U . . .
C20 C 0.71156(14) 0.22502(11) 0.35351(12) 0.0259(3) Uani 1 1 d . . . . .
H20 H 0.7916 0.2239 0.3797 0.031 Uiso 1 1 calc R U . . .
C21 C 0.44261(15) 0.12424(12) 0.22094(13) 0.0311(4) Uani 1 1 d . . . . .
H21A H 0.4765 0.0873 0.1766 0.037 Uiso 1 1 calc R U . . .
H21B H 0.3813 0.1630 0.1870 0.037 Uiso 1 1 calc R U . . .
C22 C 0.38878(15) 0.06269(12) 0.28472(13) 0.0311(4) Uani 1 1 d . . . . .
H22A H 0.4520 0.0293 0.3231 0.037 Uiso 1 1 calc R U . . .
H22B H 0.3492 0.1003 0.3252 0.037 Uiso 1 1 calc R U . . .
C23 C 0.30154(15) -0.00462(12) 0.23639(12) 0.0301(4) Uani 1 1 d . . . . .
H23A H 0.2395 0.0281 0.1959 0.036 Uiso 1 1 calc R U . . .
H23B H 0.3414 -0.0450 0.1985 0.036 Uiso 1 1 calc R U . . .
C24 C 0.24731(17) -0.06030(14) 0.30338(14) 0.0367(4) Uani 1 1 d . . . . .
H24A H 0.3090 -0.0860 0.3487 0.055 Uiso 1 1 calc R U . . .
H24B H 0.2011 -0.1091 0.2713 0.055 Uiso 1 1 calc R U . . .
H24C H 0.1968 -0.0219 0.3336 0.055 Uiso 1 1 calc R U . . .
C25 C 0.75417(18) 0.44403(15) 0.49459(12) 0.0384(4) Uani 1 1 d . . . . .
H25A H 0.6979 0.4549 0.5356 0.058 Uiso 1 1 calc R U . . .
H25B H 0.8031 0.4975 0.4927 0.058 Uiso 1 1 calc R U . . .
H25C H 0.8034 0.3924 0.5164 0.058 Uiso 1 1 calc R U . . .
C26 C 0.53569(16) 0.48419(13) 0.37045(14) 0.0364(4) Uani 1 1 d . . . . .
H26A H 0.4926 0.4641 0.4180 0.055 Uiso 1 1 calc R U . . .
H26B H 0.4884 0.4738 0.3109 0.055 Uiso 1 1 calc R U . . .
H26C H 0.5530 0.5486 0.3780 0.055 Uiso 1 1 calc R U . . .
Si1 Si 0.67485(4) 0.41972(3) 0.37896(3) 0.02294(9) Uani 1 1 d . . . . .
Cl1 Cl 0.74106(4) 0.17382(3) 0.11297(3) 0.03543(10) Uani 1 1 d . . . . .
Cl2 Cl 0.48500(3) 0.31894(3) 0.09470(3) 0.03015(9) Uani 1 1 d . . . . .
Zr1 Zr 0.66474(2) 0.29131(2) 0.20052(2) 0.01933(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.444(2) . ?
C1 C8 1.463(2) . ?
C1 Si1 1.8981(16) . ?
C1 Zr1 2.4638(15) . ?
C2 C3 1.411(2) . ?
C2 C10 1.510(2) . ?
C2 Zr1 2.5523(16) . ?
C3 C9 1.433(2) . ?
C3 C11 1.507(2) . ?
C3 Zr1 2.5919(16) . ?
C4 C5 1.376(3) . ?
C4 C9 1.432(2) . ?
C4 C12 1.511(3) . ?
C5 C6 1.432(3) . ?
C5 C13 1.521(3) . ?
C6 C7 1.382(3) . ?
C6 C14 1.514(3) . ?
C7 C8 1.437(2) . ?
C7 C15 1.506(3) . ?
C8 C9 1.438(2) . ?
C8 Zr1 2.5067(15) . ?
C9 Zr1 2.6027(16) . ?
C16 C17 1.426(2) . ?
C16 C20 1.434(2) . ?
C16 Si1 1.8749(17) . ?
C16 Zr1 2.4576(16) . ?
C17 C18 1.418(2) . ?
C17 Zr1 2.4846(16) . ?
C18 C19 1.402(2) . ?
C18 C21 1.501(2) . ?
C18 Zr1 2.5685(17) . ?
C19 C20 1.406(2) . ?
C19 Zr1 2.5651(17) . ?
C20 Zr1 2.4696(17) . ?
C21 C22 1.527(3) . ?
C22 C23 1.521(2) . ?
C23 C24 1.513(3) . ?
C25 Si1 1.8589(18) . ?
C26 Si1 1.8668(19) . ?
Cl1 Zr1 2.4340(4) . ?
Cl2 Zr1 2.4433(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 104.83(13) . . ?
C2 C1 Si1 122.45(11) . . ?
C8 C1 Si1 128.44(11) . . ?
C2 C1 Zr1 76.67(9) . . ?
C8 C1 Zr1 74.49(8) . . ?
Si1 C1 Zr1 96.14(6) . . ?
C3 C2 C1 110.49(14) . . ?
C3 C2 C10 122.55(15) . . ?
C1 C2 C10 126.80(15) . . ?
C3 C2 Zr1 75.63(9) . . ?
C1 C2 Zr1 69.93(8) . . ?
C10 C2 Zr1 124.94(11) . . ?
C2 C3 C9 107.94(14) . . ?
C2 C3 C11 122.44(16) . . ?
C9 C3 C11 129.33(16) . . ?
C2 C3 Zr1 72.54(9) . . ?
C9 C3 Zr1 74.40(9) . . ?
C11 C3 Zr1 123.60(12) . . ?
C5 C4 C9 118.19(17) . . ?
C5 C4 C12 121.94(18) . . ?
C9 C4 C12 119.87(18) . . ?
C4 C5 C6 121.10(17) . . ?
C4 C5 C13 120.0(2) . . ?
C6 C5 C13 118.9(2) . . ?
C7 C6 C5 121.75(17) . . ?
C7 C6 C14 119.4(2) . . ?
C5 C6 C14 118.75(19) . . ?
C6 C7 C8 118.20(16) . . ?
C6 C7 C15 122.06(16) . . ?
C8 C7 C15 119.31(16) . . ?
C7 C8 C9 119.15(15) . . ?
C7 C8 C1 131.79(15) . . ?
C9 C8 C1 108.95(13) . . ?
C7 C8 Zr1 120.93(11) . . ?
C9 C8 Zr1 77.36(9) . . ?
C1 C8 Zr1 71.28(8) . . ?
C4 C9 C3 131.72(16) . . ?
C4 C9 C8 120.71(15) . . ?
C3 C9 C8 107.58(14) . . ?
C4 C9 Zr1 121.46(12) . . ?
C3 C9 Zr1 73.57(9) . . ?
C8 C9 Zr1 70.01(9) . . ?
C17 C16 C20 104.97(14) . . ?
C17 C16 Si1 123.62(13) . . ?
C20 C16 Si1 126.13(12) . . ?
C17 C16 Zr1 74.27(9) . . ?
C20 C16 Zr1 73.55(10) . . ?
Si1 C16 Zr1 96.97(7) . . ?
C18 C17 C16 110.13(15) . . ?
C18 C17 Zr1 76.99(10) . . ?
C16 C17 Zr1 72.19(9) . . ?
C19 C18 C17 106.80(15) . . ?
C19 C18 C21 124.95(16) . . ?
C17 C18 C21 128.11(16) . . ?
C19 C18 Zr1 74.02(10) . . ?
C17 C18 Zr1 70.48(9) . . ?
C21 C18 Zr1 124.11(12) . . ?
C18 C19 C20 108.94(15) . . ?
C18 C19 Zr1 74.29(10) . . ?
C20 C19 Zr1 70.08(9) . . ?
C19 C20 C16 109.13(15) . . ?
C19 C20 Zr1 77.55(10) . . ?
C16 C20 Zr1 72.63(9) . . ?
C18 C21 C22 110.49(15) . . ?
C23 C22 C21 113.95(15) . . ?
C24 C23 C22 111.21(15) . . ?
C25 Si1 C26 104.93(10) . . ?
C25 Si1 C16 114.33(9) . . ?
C26 Si1 C16 106.40(8) . . ?
C25 Si1 C1 121.52(8) . . ?
C26 Si1 C1 114.09(8) . . ?
C16 Si1 C1 94.76(7) . . ?
Cl1 Zr1 Cl2 96.892(16) . . ?
Cl1 Zr1 C16 132.42(4) . . ?
Cl2 Zr1 C16 111.79(4) . . ?
Cl1 Zr1 C1 133.54(4) . . ?
Cl2 Zr1 C1 112.92(4) . . ?
C16 Zr1 C1 68.69(5) . . ?
Cl1 Zr1 C20 99.67(4) . . ?
Cl2 Zr1 C20 134.77(4) . . ?
C16 Zr1 C20 33.83(6) . . ?
C1 Zr1 C20 84.25(5) . . ?
Cl1 Zr1 C17 126.22(4) . . ?
Cl2 Zr1 C17 81.91(4) . . ?
C16 Zr1 C17 33.54(5) . . ?
C1 Zr1 C17 93.80(5) . . ?
C20 Zr1 C17 54.50(5) . . ?
Cl1 Zr1 C8 99.94(4) . . ?
Cl2 Zr1 C8 135.40(4) . . ?
C16 Zr1 C8 85.77(5) . . ?
C1 Zr1 C8 34.23(5) . . ?
C20 Zr1 C8 82.23(5) . . ?
C17 Zr1 C8 118.30(5) . . ?
Cl1 Zr1 C2 128.35(4) . . ?
Cl2 Zr1 C2 83.21(4) . . ?
C16 Zr1 C2 93.23(5) . . ?
C1 Zr1 C2 33.40(5) . . ?
C20 Zr1 C2 116.54(5) . . ?
C17 Zr1 C2 105.05(5) . . ?
C8 Zr1 C2 54.17(5) . . ?
Cl1 Zr1 C19 79.57(4) . . ?
Cl2 Zr1 C19 113.04(4) . . ?
C16 Zr1 C19 54.81(6) . . ?
C1 Zr1 C19 116.46(5) . . ?
C20 Zr1 C19 32.37(6) . . ?
C17 Zr1 C19 53.24(6) . . ?
C8 Zr1 C19 110.50(5) . . ?
C2 Zr1 C19 147.29(5) . . ?
Cl1 Zr1 C18 93.70(4) . . ?
Cl2 Zr1 C18 83.37(4) . . ?
C16 Zr1 C18 55.22(5) . . ?
C1 Zr1 C18 123.36(5) . . ?
C20 Zr1 C18 53.90(5) . . ?
C17 Zr1 C18 32.54(5) . . ?
C8 Zr1 C18 135.73(5) . . ?
C2 Zr1 C18 137.05(5) . . ?
C19 Zr1 C18 31.69(5) . . ?
Cl1 Zr1 C3 96.61(4) . . ?
Cl2 Zr1 C3 83.28(4) . . ?
C16 Zr1 C3 122.93(5) . . ?
C1 Zr1 C3 55.23(5) . . ?
C20 Zr1 C3 135.34(5) . . ?
C17 Zr1 C3 135.94(5) . . ?
C8 Zr1 C3 54.02(5) . . ?
C2 Zr1 C3 31.84(5) . . ?
C19 Zr1 C3 163.50(5) . . ?
C18 Zr1 C3 164.00(5) . . ?
Cl1 Zr1 C9 80.83(4) . . ?
Cl2 Zr1 C9 112.69(4) . . ?
C16 Zr1 C9 118.11(5) . . ?
C1 Zr1 C9 55.47(5) . . ?
C20 Zr1 C9 111.36(5) . . ?
C17 Zr1 C9 148.86(5) . . ?
C8 Zr1 C9 32.62(5) . . ?
C2 Zr1 C9 53.00(5) . . ?
C19 Zr1 C9 131.84(5) . . ?
C18 Zr1 C9 163.46(5) . . ?
C3 Zr1 C9 32.04(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
C8 C1 C2 C3 4.44(17) . . . . ?
Si1 C1 C2 C3 -154.08(12) . . . . ?
Zr1 C1 C2 C3 -65.25(12) . . . . ?
C8 C1 C2 C10 -171.08(15) . . . . ?
Si1 C1 C2 C10 30.4(2) . . . . ?
Zr1 C1 C2 C10 119.23(16) . . . . ?
C8 C1 C2 Zr1 69.70(10) . . . . ?
Si1 C1 C2 Zr1 -88.83(10) . . . . ?
C1 C2 C3 C9 -4.82(18) . . . . ?
C10 C2 C3 C9 170.93(14) . . . . ?
Zr1 C2 C3 C9 -66.53(11) . . . . ?
C1 C2 C3 C11 -179.12(15) . . . . ?
C10 C2 C3 C11 -3.4(2) . . . . ?
Zr1 C2 C3 C11 119.17(16) . . . . ?
C1 C2 C3 Zr1 61.72(11) . . . . ?
C10 C2 C3 Zr1 -122.54(15) . . . . ?
C9 C4 C5 C6 -8.0(3) . . . . ?
C12 C4 C5 C6 171.99(19) . . . . ?
C9 C4 C5 C13 173.74(17) . . . . ?
C12 C4 C5 C13 -6.3(3) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C13 C5 C6 C7 -179.86(18) . . . . ?
C4 C5 C6 C14 -175.04(18) . . . . ?
C13 C5 C6 C14 3.2(3) . . . . ?
C5 C6 C7 C8 6.9(3) . . . . ?
C14 C6 C7 C8 -176.25(17) . . . . ?
C5 C6 C7 C15 -165.46(17) . . . . ?
C14 C6 C7 C15 11.4(3) . . . . ?
C6 C7 C8 C9 -9.1(2) . . . . ?
C15 C7 C8 C9 163.42(15) . . . . ?
C6 C7 C8 C1 175.22(16) . . . . ?
C15 C7 C8 C1 -12.2(3) . . . . ?
C6 C7 C8 Zr1 83.28(18) . . . . ?
C15 C7 C8 Zr1 -104.17(16) . . . . ?
C2 C1 C8 C7 173.57(16) . . . . ?
Si1 C1 C8 C7 -29.7(2) . . . . ?
Zr1 C1 C8 C7 -115.16(17) . . . . ?
C2 C1 C8 C9 -2.41(17) . . . . ?
Si1 C1 C8 C9 154.36(12) . . . . ?
Zr1 C1 C8 C9 68.86(11) . . . . ?
C2 C1 C8 Zr1 -71.27(10) . . . . ?
Si1 C1 C8 Zr1 85.49(11) . . . . ?
C5 C4 C9 C3 -174.44(18) . . . . ?
C12 C4 C9 C3 5.6(3) . . . . ?
C5 C4 C9 C8 5.5(3) . . . . ?
C12 C4 C9 C8 -174.52(18) . . . . ?
C5 C4 C9 Zr1 -78.64(19) . . . . ?
C12 C4 C9 Zr1 101.4(2) . . . . ?
C2 C3 C9 C4 -176.93(18) . . . . ?
C11 C3 C9 C4 -3.2(3) . . . . ?
Zr1 C3 C9 C4 117.77(19) . . . . ?
C2 C3 C9 C8 3.15(18) . . . . ?
C11 C3 C9 C8 176.93(17) . . . . ?
Zr1 C3 C9 C8 -62.15(11) . . . . ?
C2 C3 C9 Zr1 65.30(11) . . . . ?
C11 C3 C9 Zr1 -120.92(18) . . . . ?
C7 C8 C9 C4 3.1(2) . . . . ?
C1 C8 C9 C4 179.68(15) . . . . ?
Zr1 C8 C9 C4 -115.46(15) . . . . ?
C7 C8 C9 C3 -176.97(14) . . . . ?
C1 C8 C9 C3 -0.40(18) . . . . ?
Zr1 C8 C9 C3 64.47(11) . . . . ?
C7 C8 C9 Zr1 118.56(14) . . . . ?
C1 C8 C9 Zr1 -64.87(10) . . . . ?
C20 C16 C17 C18 0.64(19) . . . . ?
Si1 C16 C17 C18 156.25(13) . . . . ?
Zr1 C16 C17 C18 68.31(12) . . . . ?
C20 C16 C17 Zr1 -67.67(11) . . . . ?
Si1 C16 C17 Zr1 87.94(12) . . . . ?
C16 C17 C18 C19 0.4(2) . . . . ?
Zr1 C17 C18 C19 65.66(12) . . . . ?
C16 C17 C18 C21 176.22(17) . . . . ?
Zr1 C17 C18 C21 -118.56(18) . . . . ?
C16 C17 C18 Zr1 -65.23(12) . . . . ?
C17 C18 C19 C20 -1.4(2) . . . . ?
C21 C18 C19 C20 -177.32(16) . . . . ?
Zr1 C18 C19 C20 61.91(12) . . . . ?
C17 C18 C19 Zr1 -63.28(12) . . . . ?
C21 C18 C19 Zr1 120.76(17) . . . . ?
C18 C19 C20 C16 1.8(2) . . . . ?
Zr1 C19 C20 C16 66.41(12) . . . . ?
C18 C19 C20 Zr1 -64.60(13) . . . . ?
C17 C16 C20 C19 -1.48(19) . . . . ?
Si1 C16 C20 C19 -156.28(13) . . . . ?
Zr1 C16 C20 C19 -69.66(13) . . . . ?
C17 C16 C20 Zr1 68.18(11) . . . . ?
Si1 C16 C20 Zr1 -86.62(12) . . . . ?
C19 C18 C21 C22 82.1(2) . . . . ?
C17 C18 C21 C22 -93.0(2) . . . . ?
Zr1 C18 C21 C22 176.00(12) . . . . ?
C18 C21 C22 C23 -174.42(15) . . . . ?
C21 C22 C23 C24 -177.25(16) . . . . ?
C17 C16 Si1 C25 140.88(14) . . . . ?
C20 C16 Si1 C25 -68.72(17) . . . . ?
Zr1 C16 Si1 C25 -143.41(8) . . . . ?
C17 C16 Si1 C26 25.55(16) . . . . ?
C20 C16 Si1 C26 175.95(15) . . . . ?
Zr1 C16 Si1 C26 101.27(8) . . . . ?
C17 C16 Si1 C1 -91.29(15) . . . . ?
C20 C16 Si1 C1 59.12(16) . . . . ?
Zr1 C16 Si1 C1 -15.57(7) . . . . ?
C2 C1 Si1 C25 -144.00(13) . . . . ?
C8 C1 Si1 C25 62.87(17) . . . . ?
Zr1 C1 Si1 C25 137.92(9) . . . . ?
C2 C1 Si1 C26 -16.75(16) . . . . ?
C8 C1 Si1 C26 -169.88(13) . . . . ?
Zr1 C1 Si1 C26 -94.83(8) . . . . ?
C2 C1 Si1 C16 93.59(13) . . . . ?
C8 C1 Si1 C16 -59.55(14) . . . . ?
Zr1 C1 Si1 C16 15.51(7) . . . . ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.052

_shelxl_version_number           2014-3

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

data_090ZRT16
_database_code_depnum_ccdc_archive 'CCDC 1883431'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H28 Br2 Si Zr'
_chemical_formula_sum            'C22 H28 Br2 Si Zr'
_chemical_formula_weight         571.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   52.0095(12)
_cell_length_b                   19.2685(5)
_cell_length_c                   8.6866(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8705.2(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10239
_cell_measurement_theta_min      4.8560
_cell_measurement_theta_max      76.2030

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_F_000             4544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    8.981
_shelx_estimated_absorpt_T_min   0.321
_shelx_estimated_absorpt_T_max   0.688
_exptl_absorpt_correction_T_min  0.74369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            19282
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.895
_diffrn_reflns_theta_max         74.497
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4436
_reflns_number_gt                4388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
;
SIR-92 
Altomare, A.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A. 
J. Appl. Cryst. 1994, 27, 435.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+7.0725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.079(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4436
_refine_ls_number_parameters     244
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0575
_refine_ls_wR_factor_gt          0.0574
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.19051(7) 0.09347(19) -0.2394(4) 0.0199(7) Uani 1 1 d . . . . .
C2 C 0.20859(7) 0.1343(2) -0.1529(4) 0.0202(7) Uani 1 1 d . . . . .
C3 C 0.22482(7) 0.0918(2) -0.0644(5) 0.0227(7) Uani 1 1 d . . . . .
C4 C 0.22729(7) -0.0428(2) -0.0343(5) 0.0247(8) Uani 1 1 d . . . . .
C5 C 0.21806(8) -0.1037(2) -0.0961(5) 0.0264(8) Uani 1 1 d . . . . .
C6 C 0.19981(7) -0.10365(19) -0.2187(5) 0.0231(7) Uani 1 1 d . . . . .
C7 C 0.18991(7) -0.04232(19) -0.2782(5) 0.0208(7) Uani 1 1 d . . . . .
C8 C 0.19751(6) 0.02183(18) -0.2078(5) 0.0182(6) Uani 1 1 d . . . . .
C9 C 0.21735(7) 0.0208(2) -0.0930(4) 0.0210(7) Uani 1 1 d . . . . .
C10 C 0.21267(8) 0.2117(2) -0.1649(5) 0.0306(9) Uani 1 1 d . . . . .
H10A H 0.2177 0.2301 -0.0642 0.046 Uiso 1 1 calc R U . . .
H10B H 0.1967 0.2340 -0.1983 0.046 Uiso 1 1 calc R U . . .
H10C H 0.2263 0.2213 -0.2401 0.046 Uiso 1 1 calc R U . . .
C11 C 0.24837(8) 0.1175(3) 0.0176(6) 0.0334(9) Uani 1 1 d . . . . .
H11A H 0.2637 0.0956 -0.0268 0.050 Uiso 1 1 calc R U . . .
H11B H 0.2472 0.1057 0.1272 0.050 Uiso 1 1 calc R U . . .
H11C H 0.2496 0.1680 0.0061 0.050 Uiso 1 1 calc R U . . .
C12 C 0.24617(9) -0.0423(3) 0.0974(6) 0.0396(11) Uani 1 1 d . . . . .
H12A H 0.2457 -0.0872 0.1501 0.059 Uiso 1 1 calc R U . . .
H12B H 0.2416 -0.0054 0.1700 0.059 Uiso 1 1 calc R U . . .
H12C H 0.2635 -0.0339 0.0575 0.059 Uiso 1 1 calc R U . . .
C13 C 0.22836(10) -0.1724(3) -0.0381(7) 0.0404(11) Uani 1 1 d . . . . .
H13A H 0.2470 -0.1690 -0.0239 0.061 Uiso 1 1 calc R U . . .
H13B H 0.2245 -0.2089 -0.1132 0.061 Uiso 1 1 calc R U . . .
H13C H 0.2202 -0.1838 0.0605 0.061 Uiso 1 1 calc R U . . .
C14 C 0.19127(9) -0.1720(2) -0.2885(6) 0.0322(9) Uani 1 1 d . . . . .
H14A H 0.1745 -0.1660 -0.3377 0.048 Uiso 1 1 calc R U . . .
H14B H 0.1900 -0.2072 -0.2074 0.048 Uiso 1 1 calc R U . . .
H14C H 0.2039 -0.1870 -0.3655 0.048 Uiso 1 1 calc R U . . .
C15 C 0.17456(8) -0.0420(2) -0.4240(5) 0.0274(9) Uani 1 1 d . . . . .
H15A H 0.1816 -0.0764 -0.4954 0.041 Uiso 1 1 calc R U . . .
H15B H 0.1754 0.0042 -0.4711 0.041 Uiso 1 1 calc R U . . .
H15C H 0.1566 -0.0534 -0.4008 0.041 Uiso 1 1 calc R U . . .
C16 C 0.14598(7) 0.1459(2) -0.1119(5) 0.0230(7) Uani 1 1 d . . . . .
C17 C 0.15533(7) 0.1907(2) 0.0064(5) 0.0254(8) Uani 1 1 d . . . . .
H17 H 0.1658 0.2304 -0.0096 0.030 Uiso 1 1 calc R U . . .
C18 C 0.14652(8) 0.1667(2) 0.1512(5) 0.0293(9) Uani 1 1 d . . . . .
H18 H 0.1496 0.1880 0.2481 0.035 Uiso 1 1 calc R U . . .
C19 C 0.13248(8) 0.1060(2) 0.1253(6) 0.0299(8) Uani 1 1 d . . . . .
H19 H 0.1244 0.0783 0.2019 0.036 Uiso 1 1 calc R U . . .
C20 C 0.13235(7) 0.0928(2) -0.0349(5) 0.0251(8) Uani 1 1 d . . . . .
H20 H 0.1243 0.0543 -0.0833 0.030 Uiso 1 1 calc R U . . .
C21 C 0.16322(10) 0.2193(2) -0.4130(5) 0.0338(10) Uani 1 1 d . . . . .
H21A H 0.1792 0.2190 -0.4725 0.051 Uiso 1 1 calc R U . . .
H21B H 0.1637 0.2572 -0.3379 0.051 Uiso 1 1 calc R U . . .
H21C H 0.1486 0.2259 -0.4827 0.051 Uiso 1 1 calc R U . . .
C22 C 0.13560(9) 0.0840(3) -0.4220(6) 0.0328(10) Uani 1 1 d . . . . .
H22A H 0.1324 0.0396 -0.3703 0.049 Uiso 1 1 calc R U . . .
H22B H 0.1423 0.0753 -0.5258 0.049 Uiso 1 1 calc R U . . .
H22C H 0.1195 0.1103 -0.4290 0.049 Uiso 1 1 calc R U . . .
Si1 Si 0.15964(2) 0.13495(5) -0.30981(13) 0.0211(2) Uani 1 1 d . . . . .
Br1 Br 0.20183(2) 0.11495(2) 0.28776(5) 0.03113(11) Uani 1 1 d . . . . .
Br2 Br 0.16523(2) -0.04371(2) 0.12193(5) 0.02869(11) Uani 1 1 d . . . . .
Zr1 Zr 0.17833(2) 0.07960(2) 0.03457(3) 0.01762(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.439(5) . ?
C1 C8 1.454(5) . ?
C1 Si1 1.894(4) . ?
C1 Zr1 2.477(4) . ?
C2 C3 1.406(6) . ?
C2 C10 1.510(6) . ?
C2 Zr1 2.498(4) . ?
C3 C9 1.443(6) . ?
C3 C11 1.501(5) . ?
C3 Zr1 2.577(4) . ?
C4 C5 1.378(6) . ?
C4 C9 1.424(6) . ?
C4 C12 1.508(6) . ?
C5 C6 1.426(6) . ?
C5 C13 1.514(6) . ?
C6 C7 1.389(5) . ?
C6 C14 1.516(6) . ?
C7 C8 1.435(5) . ?
C7 C15 1.497(5) . ?
C8 C9 1.435(5) . ?
C8 Zr1 2.582(4) . ?
C9 Zr1 2.575(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C20 1.413(6) . ?
C16 C17 1.427(6) . ?
C16 Si1 1.872(4) . ?
C16 Zr1 2.466(4) . ?
C17 C18 1.416(6) . ?
C17 Zr1 2.465(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(7) . ?
C18 Zr1 2.565(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(6) . ?
C19 Zr1 2.563(4) . ?
C19 H19 0.9500 . ?
C20 Zr1 2.480(4) . ?
C20 H20 0.9500 . ?
C21 Si1 1.864(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si1 1.865(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Br1 Zr1 2.6067(5) . ?
Br2 Zr1 2.5856(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 104.9(3) . . ?
C2 C1 Si1 119.4(3) . . ?
C8 C1 Si1 132.4(3) . . ?
C2 C1 Zr1 74.0(2) . . ?
C8 C1 Zr1 77.3(2) . . ?
Si1 C1 Zr1 97.99(15) . . ?
C3 C2 C1 111.0(3) . . ?
C3 C2 C10 122.0(3) . . ?
C1 C2 C10 126.6(4) . . ?
C3 C2 Zr1 77.0(2) . . ?
C1 C2 Zr1 72.4(2) . . ?
C10 C2 Zr1 123.4(3) . . ?
C2 C3 C9 107.3(3) . . ?
C2 C3 C11 123.9(4) . . ?
C9 C3 C11 127.9(4) . . ?
C2 C3 Zr1 70.8(2) . . ?
C9 C3 Zr1 73.6(2) . . ?
C11 C3 Zr1 129.6(3) . . ?
C5 C4 C9 117.9(4) . . ?
C5 C4 C12 121.9(4) . . ?
C9 C4 C12 120.2(4) . . ?
C4 C5 C6 121.4(4) . . ?
C4 C5 C13 119.5(4) . . ?
C6 C5 C13 119.0(4) . . ?
C7 C6 C5 121.7(4) . . ?
C7 C6 C14 118.8(4) . . ?
C5 C6 C14 119.5(4) . . ?
C6 C7 C8 118.1(4) . . ?
C6 C7 C15 121.1(4) . . ?
C8 C7 C15 120.3(3) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 C1 108.9(3) . . ?
C7 C8 C1 131.9(4) . . ?
C9 C8 Zr1 73.6(2) . . ?
C7 C8 Zr1 127.8(2) . . ?
C1 C8 Zr1 69.4(2) . . ?
C4 C9 C8 121.4(4) . . ?
C4 C9 C3 131.0(4) . . ?
C8 C9 C3 107.5(3) . . ?
C4 C9 Zr1 120.7(3) . . ?
C8 C9 Zr1 74.1(2) . . ?
C3 C9 Zr1 73.8(2) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 105.6(4) . . ?
C20 C16 Si1 122.9(3) . . ?
C17 C16 Si1 126.9(3) . . ?
C20 C16 Zr1 73.9(2) . . ?
C17 C16 Zr1 73.1(2) . . ?
Si1 C16 Zr1 98.98(16) . . ?
C18 C17 C16 109.4(4) . . ?
C18 C17 Zr1 77.6(3) . . ?
C16 C17 Zr1 73.2(2) . . ?
C18 C17 H17 125.3 . . ?
C16 C17 H17 125.3 . . ?
Zr1 C17 H17 115.8 . . ?
C19 C18 C17 107.4(4) . . ?
C19 C18 Zr1 74.1(3) . . ?
C17 C18 Zr1 69.8(2) . . ?
C19 C18 H18 126.3 . . ?
C17 C18 H18 126.3 . . ?
Zr1 C18 H18 121.6 . . ?
C18 C19 C20 108.1(4) . . ?
C18 C19 Zr1 74.3(2) . . ?
C20 C19 Zr1 70.5(2) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Zr1 C19 H19 121.0 . . ?
C16 C20 C19 109.5(4) . . ?
C16 C20 Zr1 72.9(2) . . ?
C19 C20 Zr1 77.0(3) . . ?
C16 C20 H20 125.3 . . ?
C19 C20 H20 125.3 . . ?
Zr1 C20 H20 116.8 . . ?
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 . . ?
C21 Si1 C22 105.9(2) . . ?
C21 Si1 C16 112.38(19) . . ?
C22 Si1 C16 106.6(2) . . ?
C21 Si1 C1 116.0(2) . . ?
C22 Si1 C1 120.98(19) . . ?
C16 Si1 C1 94.19(17) . . ?
C17 Zr1 C16 33.64(14) . . ?
C17 Zr1 C1 86.27(13) . . ?
C16 Zr1 C1 67.85(13) . . ?
C17 Zr1 C20 54.43(14) . . ?
C16 Zr1 C20 33.19(14) . . ?
C1 Zr1 C20 90.08(14) . . ?
C17 Zr1 C2 82.78(13) . . ?
C16 Zr1 C2 82.81(13) . . ?
C1 Zr1 C2 33.61(12) . . ?
C20 Zr1 C2 113.91(14) . . ?
C17 Zr1 C19 53.61(14) . . ?
C16 Zr1 C19 54.62(14) . . ?
C1 Zr1 C19 120.80(14) . . ?
C20 Zr1 C19 32.54(14) . . ?
C2 Zr1 C19 134.67(14) . . ?
C17 Zr1 C18 32.63(14) . . ?
C16 Zr1 C18 54.88(14) . . ?
C1 Zr1 C18 118.27(13) . . ?
C20 Zr1 C18 53.63(15) . . ?
C2 Zr1 C18 112.79(14) . . ?
C19 Zr1 C18 31.65(15) . . ?
C17 Zr1 C9 136.22(13) . . ?
C16 Zr1 C9 122.93(13) . . ?
C1 Zr1 C9 55.42(12) . . ?
C20 Zr1 C9 134.47(14) . . ?
C2 Zr1 C9 53.75(13) . . ?
C19 Zr1 C9 162.37(14) . . ?
C18 Zr1 C9 165.05(14) . . ?
C17 Zr1 C3 110.07(13) . . ?
C16 Zr1 C3 114.89(14) . . ?
C1 Zr1 C3 55.24(12) . . ?
C20 Zr1 C3 144.52(14) . . ?
C2 Zr1 C3 32.12(13) . . ?
C19 Zr1 C3 163.30(14) . . ?
C18 Zr1 C3 132.63(14) . . ?
C9 Zr1 C3 32.54(12) . . ?
C17 Zr1 C8 118.75(12) . . ?
C16 Zr1 C8 93.81(13) . . ?
C1 Zr1 C8 33.32(11) . . ?
C20 Zr1 C8 102.61(13) . . ?
C2 Zr1 C8 53.65(11) . . ?
C19 Zr1 C8 134.09(14) . . ?
C18 Zr1 C8 148.57(13) . . ?
C9 Zr1 C8 32.31(11) . . ?
C3 Zr1 C8 53.47(11) . . ?
C17 Zr1 Br2 134.38(10) . . ?
C16 Zr1 Br2 116.60(9) . . ?
C1 Zr1 Br2 116.64(9) . . ?
C20 Zr1 Br2 84.94(10) . . ?
C2 Zr1 Br2 138.19(9) . . ?
C19 Zr1 Br2 81.17(11) . . ?
C18 Zr1 Br2 108.39(11) . . ?
C9 Zr1 Br2 85.97(9) . . ?
C3 Zr1 Br2 115.39(10) . . ?
C8 Zr1 Br2 86.84(8) . . ?
C17 Zr1 Br1 94.85(10) . . ?
C16 Zr1 Br1 128.30(10) . . ?
C1 Zr1 Br1 131.50(9) . . ?
C20 Zr1 Br1 129.11(11) . . ?
C2 Zr1 Br1 98.30(9) . . ?
C19 Zr1 Br1 97.19(12) . . ?
C18 Zr1 Br1 78.36(10) . . ?
C9 Zr1 Br1 96.23(8) . . ?
C3 Zr1 Br1 79.50(9) . . ?
C8 Zr1 Br1 128.28(8) . . ?
Br2 Zr1 Br1 96.664(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 -3.7(4) . . . . ?
Si1 C1 C2 C3 158.3(3) . . . . ?
Zr1 C1 C2 C3 68.0(3) . . . . ?
C8 C1 C2 C10 169.3(4) . . . . ?
Si1 C1 C2 C10 -28.7(5) . . . . ?
Zr1 C1 C2 C10 -119.0(4) . . . . ?
C8 C1 C2 Zr1 -71.7(2) . . . . ?
Si1 C1 C2 Zr1 90.2(2) . . . . ?
C1 C2 C3 C9 0.0(4) . . . . ?
C10 C2 C3 C9 -173.3(3) . . . . ?
Zr1 C2 C3 C9 65.2(3) . . . . ?
C1 C2 C3 C11 169.5(4) . . . . ?
C10 C2 C3 C11 -3.9(6) . . . . ?
Zr1 C2 C3 C11 -125.4(4) . . . . ?
C1 C2 C3 Zr1 -65.1(3) . . . . ?
C10 C2 C3 Zr1 121.5(4) . . . . ?
C9 C4 C5 C6 2.2(6) . . . . ?
C12 C4 C5 C6 178.7(4) . . . . ?
C9 C4 C5 C13 179.3(4) . . . . ?
C12 C4 C5 C13 -4.1(6) . . . . ?
C4 C5 C6 C7 -2.0(6) . . . . ?
C13 C5 C6 C7 -179.2(4) . . . . ?
C4 C5 C6 C14 176.8(4) . . . . ?
C13 C5 C6 C14 -0.4(6) . . . . ?
C5 C6 C7 C8 -3.2(6) . . . . ?
C14 C6 C7 C8 178.0(4) . . . . ?
C5 C6 C7 C15 168.9(4) . . . . ?
C14 C6 C7 C15 -9.9(6) . . . . ?
C6 C7 C8 C9 7.9(5) . . . . ?
C15 C7 C8 C9 -164.2(4) . . . . ?
C6 C7 C8 C1 -178.8(4) . . . . ?
C15 C7 C8 C1 9.1(6) . . . . ?
C6 C7 C8 Zr1 -83.2(4) . . . . ?
C15 C7 C8 Zr1 104.7(4) . . . . ?
C2 C1 C8 C9 6.0(4) . . . . ?
Si1 C1 C8 C9 -152.6(3) . . . . ?
Zr1 C1 C8 C9 -63.4(3) . . . . ?
C2 C1 C8 C7 -167.8(4) . . . . ?
Si1 C1 C8 C7 33.6(6) . . . . ?
Zr1 C1 C8 C7 122.8(4) . . . . ?
C2 C1 C8 Zr1 69.3(2) . . . . ?
Si1 C1 C8 Zr1 -89.2(3) . . . . ?
C5 C4 C9 C8 2.8(6) . . . . ?
C12 C4 C9 C8 -173.8(4) . . . . ?
C5 C4 C9 C3 -172.8(4) . . . . ?
C12 C4 C9 C3 10.6(6) . . . . ?
C5 C4 C9 Zr1 92.2(4) . . . . ?
C12 C4 C9 Zr1 -84.4(4) . . . . ?
C7 C8 C9 C4 -7.9(5) . . . . ?
C1 C8 C9 C4 177.4(3) . . . . ?
Zr1 C8 C9 C4 116.6(3) . . . . ?
C7 C8 C9 C3 168.6(3) . . . . ?
C1 C8 C9 C3 -6.1(4) . . . . ?
Zr1 C8 C9 C3 -66.8(3) . . . . ?
C7 C8 C9 Zr1 -124.5(3) . . . . ?
C1 C8 C9 Zr1 60.7(3) . . . . ?
C2 C3 C9 C4 179.8(4) . . . . ?
C11 C3 C9 C4 10.9(7) . . . . ?
Zr1 C3 C9 C4 -116.9(4) . . . . ?
C2 C3 C9 C8 3.7(4) . . . . ?
C11 C3 C9 C8 -165.2(4) . . . . ?
Zr1 C3 C9 C8 67.0(3) . . . . ?
C2 C3 C9 Zr1 -63.3(3) . . . . ?
C11 C3 C9 Zr1 127.8(4) . . . . ?
C20 C16 C17 C18 -2.5(4) . . . . ?
Si1 C16 C17 C18 -158.5(3) . . . . ?
Zr1 C16 C17 C18 -69.9(3) . . . . ?
C20 C16 C17 Zr1 67.4(3) . . . . ?
Si1 C16 C17 Zr1 -88.6(3) . . . . ?
C16 C17 C18 C19 2.0(5) . . . . ?
Zr1 C17 C18 C19 -65.0(3) . . . . ?
C16 C17 C18 Zr1 67.0(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
Zr1 C18 C19 C20 -62.8(3) . . . . ?
C17 C18 C19 Zr1 62.2(3) . . . . ?
C17 C16 C20 C19 2.1(5) . . . . ?
Si1 C16 C20 C19 159.3(3) . . . . ?
Zr1 C16 C20 C19 68.9(3) . . . . ?
C17 C16 C20 Zr1 -66.8(3) . . . . ?
Si1 C16 C20 Zr1 90.4(3) . . . . ?
C18 C19 C20 C16 -1.0(5) . . . . ?
Zr1 C19 C20 C16 -66.3(3) . . . . ?
C18 C19 C20 Zr1 65.3(3) . . . . ?
C20 C16 Si1 C21 154.6(3) . . . . ?
C17 C16 Si1 C21 -53.2(4) . . . . ?
Zr1 C16 Si1 C21 -128.8(2) . . . . ?
C20 C16 Si1 C22 39.1(4) . . . . ?
C17 C16 Si1 C22 -168.8(4) . . . . ?
Zr1 C16 Si1 C22 115.66(19) . . . . ?
C20 C16 Si1 C1 -85.0(3) . . . . ?
C17 C16 Si1 C1 67.2(4) . . . . ?
Zr1 C16 Si1 C1 -8.41(17) . . . . ?
C2 C1 Si1 C21 49.7(4) . . . . ?
C8 C1 Si1 C21 -154.2(4) . . . . ?
Zr1 C1 Si1 C21 125.77(18) . . . . ?
C2 C1 Si1 C22 -179.9(3) . . . . ?
C8 C1 Si1 C22 -23.8(5) . . . . ?
Zr1 C1 Si1 C22 -103.8(2) . . . . ?
C2 C1 Si1 C16 -67.7(3) . . . . ?
C8 C1 Si1 C16 88.4(4) . . . . ?
Zr1 C1 Si1 C16 8.35(17) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.069

_shelxl_version_number           2014-3

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

data_009ZRT17
_database_code_depnum_ccdc_archive 'CCDC 1883430'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT412_009ZRT17            
;
PROBLEM: Short Intra XH3 .. XHn     H12A   ..  H13C    ..       1.86 Ang.  
RESPONSE: H12A and H13C are H atoms on adjacent methyl C atoms in main ligand structure on one of the indenyl ligands.
The steric crowding in this ligand system makes these interactions common.
The H atoms have been placed in calculated positions using AFIX 137, 
based on residual electron density.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H36 Cl2 Si Zr'
_chemical_formula_weight         538.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7586(2)
_cell_length_b                   11.3702(3)
_cell_length_c                   14.6917(4)
_cell_angle_alpha                104.583(2)
_cell_angle_beta                 94.052(2)
_cell_angle_gamma                103.622(2)
_cell_volume                     1362.94(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14168
_cell_measurement_theta_min      4.1000
_cell_measurement_theta_max      76.1890

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.592
_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_T_min  0.57908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.5035
_diffrn_reflns_number            27786
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.163
_diffrn_reflns_theta_max         74.498
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5566
_reflns_number_gt                5170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
The PLATON SQUEEZE procedure was used to treat regions of diffuse solvent 
which could not be sensibly modelled in terms of atomic sites.  Their contribution 
to the diffraction pattern was removed and modified Fo2 written to a new HKL file.
There was an electron count of 42 per unit cell (41 in the solvent
accesible void). Accessible void of 167 Angstrom.
This is attributed to one molecule of pentane per unit cell (electron count 42).

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+0.5663P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5566
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0564
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54902(18) 0.28644(15) 0.21345(11) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.44706(19) 0.29881(15) 0.13716(11) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.35426(19) 0.17895(15) 0.08165(11) 0.0231(3) Uani 1 1 d . . . . .
C4 C 0.36649(19) -0.04925(15) 0.08133(12) 0.0249(3) Uani 1 1 d . . . . .
C5 C 0.4357(2) -0.11385(16) 0.13263(13) 0.0277(3) Uani 1 1 d . . . . .
C6 C 0.5565(2) -0.04915(16) 0.21295(12) 0.0261(3) Uani 1 1 d . . . . .
C7 C 0.60790(19) 0.08066(15) 0.24180(11) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.52681(18) 0.15079(14) 0.19650(11) 0.0205(3) Uani 1 1 d . . . . .
C9 C 0.40828(18) 0.08560(15) 0.11559(11) 0.0216(3) Uani 1 1 d . . . . .
C10 C 0.4418(2) 0.41954(16) 0.11304(13) 0.0293(3) Uani 1 1 d . . . . .
H10A H 0.4247 0.4037 0.0439 0.044 Uiso 1 1 calc R U . . .
H10B H 0.5425 0.4831 0.1392 0.044 Uiso 1 1 calc R U . . .
H10C H 0.3548 0.4501 0.1404 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2292(2) 0.15997(18) -0.00043(12) 0.0304(4) Uani 1 1 d . . . . .
H11A H 0.1983 0.2385 0.0044 0.046 Uiso 1 1 calc R U . . .
H11B H 0.1362 0.0933 0.0013 0.046 Uiso 1 1 calc R U . . .
H11C H 0.2717 0.1358 -0.0603 0.046 Uiso 1 1 calc R U . . .
C12 C 0.2507(2) -0.11507(17) -0.00784(13) 0.0322(4) Uani 1 1 d . . . . .
H12A H 0.2713 -0.1961 -0.0377 0.048 Uiso 1 1 calc R U . . .
H12B H 0.2632 -0.0627 -0.0519 0.048 Uiso 1 1 calc R U . . .
H12C H 0.1423 -0.1293 0.0080 0.048 Uiso 1 1 calc R U . . .
C13 C 0.3890(3) -0.25662(17) 0.10426(16) 0.0411(5) Uani 1 1 d . . . . .
H13A H 0.3296 -0.2864 0.1518 0.062 Uiso 1 1 calc R U . . .
H13B H 0.4847 -0.2872 0.1004 0.062 Uiso 1 1 calc R U . . .
H13C H 0.3224 -0.2885 0.0422 0.062 Uiso 1 1 calc R U . . .
C14 C 0.6319(3) -0.12570(18) 0.26416(15) 0.0379(4) Uani 1 1 d . . . . .
H14A H 0.7123 -0.1552 0.2284 0.057 Uiso 1 1 calc R U . . .
H14B H 0.5503 -0.1983 0.2695 0.057 Uiso 1 1 calc R U . . .
H14C H 0.6819 -0.0732 0.3278 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7564(2) 0.14774(17) 0.31080(12) 0.0293(3) Uani 1 1 d . . . . .
H15A H 0.7284 0.1760 0.3746 0.044 Uiso 1 1 calc R U . . .
H15B H 0.8138 0.2208 0.2918 0.044 Uiso 1 1 calc R U . . .
H15C H 0.8239 0.0902 0.3110 0.044 Uiso 1 1 calc R U . . .
C16 C 0.46038(19) 0.33622(15) 0.39510(11) 0.0232(3) Uani 1 1 d . . . . .
C17 C 0.3158(2) 0.37320(16) 0.40250(11) 0.0258(3) Uani 1 1 d . . . . .
H17 H 0.3023 0.4527 0.3994 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1954(2) 0.27310(16) 0.41519(11) 0.0261(3) Uani 1 1 d . . . . .
H18 H 0.0880 0.2735 0.4202 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2620(2) 0.17290(16) 0.41915(11) 0.0246(3) Uani 1 1 d . . . . .
C20 C 0.42233(19) 0.20990(15) 0.40408(11) 0.0228(3) Uani 1 1 d . . . . .
H20 H 0.4943 0.1586 0.4004 0.027 Uiso 1 1 calc R U . . .
C21 C 0.1773(2) 0.05157(17) 0.43735(12) 0.0283(3) Uani 1 1 d . . . . .
H21A H 0.0692 0.0231 0.4014 0.034 Uiso 1 1 calc R U . . .
H21B H 0.1662 0.0682 0.5057 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2581(2) -0.05538(17) 0.41058(13) 0.0307(4) Uani 1 1 d . . . . .
H22A H 0.2897 -0.0611 0.3466 0.037 Uiso 1 1 calc R U . . .
H22B H 0.3556 -0.0359 0.4561 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1507(2) -0.18202(17) 0.41088(14) 0.0329(4) Uani 1 1 d . . . . .
H23A H 0.1195 -0.1763 0.4750 0.039 Uiso 1 1 calc R U . . .
H23B H 0.0530 -0.2012 0.3657 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2301(3) -0.28894(19) 0.38385(17) 0.0416(5) Uani 1 1 d . . . . .
H24A H 0.2624 -0.2946 0.3207 0.062 Uiso 1 1 calc R U . . .
H24B H 0.1554 -0.3684 0.3831 0.062 Uiso 1 1 calc R U . . .
H24C H 0.3238 -0.2727 0.4304 0.062 Uiso 1 1 calc R U . . .
C25 C 0.8293(2) 0.45113(17) 0.38848(13) 0.0322(4) Uani 1 1 d . . . . .
H25A H 0.8638 0.5407 0.4232 0.048 Uiso 1 1 calc R U . . .
H25B H 0.8971 0.4332 0.3393 0.048 Uiso 1 1 calc R U . . .
H25C H 0.8374 0.4003 0.4326 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5805(2) 0.56591(16) 0.33049(13) 0.0321(4) Uani 1 1 d . . . . .
H26A H 0.4722 0.5519 0.2997 0.048 Uiso 1 1 calc R U . . .
H26B H 0.6563 0.6079 0.2952 0.048 Uiso 1 1 calc R U . . .
H26C H 0.5930 0.6191 0.3958 0.048 Uiso 1 1 calc R U . . .
Si1 Si 0.61842(5) 0.41134(4) 0.33179(3) 0.02188(9) Uani 1 1 d . . . . .
Cl1 Cl 0.08713(5) 0.00217(4) 0.20751(3) 0.03174(9) Uani 1 1 d . . . . .
Cl2 Cl 0.10623(5) 0.32486(5) 0.20505(3) 0.03517(10) Uani 1 1 d . . . . .
Zr1 Zr 0.28093(2) 0.20541(2) 0.25031(2) 0.02006(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.439(2) . ?
C1 C8 1.462(2) . ?
C1 Si1 1.8999(16) . ?
C1 Zr1 2.4632(15) . ?
C2 C3 1.417(2) . ?
C2 C10 1.511(2) . ?
C2 Zr1 2.5517(15) . ?
C3 C9 1.438(2) . ?
C3 C11 1.507(2) . ?
C3 Zr1 2.5658(15) . ?
C4 C5 1.378(3) . ?
C4 C9 1.435(2) . ?
C4 C12 1.505(2) . ?
C5 C6 1.440(3) . ?
C5 C13 1.516(2) . ?
C6 C7 1.381(2) . ?
C6 C14 1.513(2) . ?
C7 C8 1.432(2) . ?
C7 C15 1.503(2) . ?
C8 C9 1.435(2) . ?
C8 Zr1 2.5043(15) . ?
C9 Zr1 2.5860(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.428(2) . ?
C16 C20 1.438(2) . ?
C16 Si1 1.8804(17) . ?
C16 Zr1 2.4578(16) . ?
C17 C18 1.418(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(2) . ?
C19 C21 1.502(2) . ?
C19 Zr1 2.6092(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.529(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.524(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si1 1.8734(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si1 1.8684(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Si1 Zr1 3.2375(5) . ?
Cl1 Zr1 2.4262(4) . ?
Cl2 Zr1 2.4327(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 104.87(13) . . ?
C2 C1 Si1 123.68(12) . . ?
C8 C1 Si1 126.62(12) . . ?
C2 C1 Zr1 76.73(9) . . ?
C8 C1 Zr1 74.43(8) . . ?
Si1 C1 Zr1 94.93(6) . . ?
C3 C2 C1 110.59(14) . . ?
C3 C2 C10 122.76(15) . . ?
C1 C2 C10 126.56(15) . . ?
C3 C2 Zr1 74.47(9) . . ?
C1 C2 Zr1 69.98(9) . . ?
C10 C2 Zr1 125.17(11) . . ?
C2 C3 C9 107.50(14) . . ?
C2 C3 C11 123.69(15) . . ?
C9 C3 C11 128.74(15) . . ?
C2 C3 Zr1 73.38(9) . . ?
C9 C3 Zr1 74.56(9) . . ?
C11 C3 Zr1 120.13(11) . . ?
C5 C4 C9 117.72(15) . . ?
C5 C4 C12 122.39(15) . . ?
C9 C4 C12 119.90(15) . . ?
C4 C5 C6 121.61(15) . . ?
C4 C5 C13 120.56(17) . . ?
C6 C5 C13 117.81(16) . . ?
C7 C6 C5 121.23(15) . . ?
C7 C6 C14 119.72(17) . . ?
C5 C6 C14 119.01(16) . . ?
C6 C7 C8 118.45(15) . . ?
C6 C7 C15 121.34(15) . . ?
C8 C7 C15 119.84(15) . . ?
C7 C8 C9 119.58(14) . . ?
C7 C8 C1 131.15(15) . . ?
C9 C8 C1 109.12(14) . . ?
C7 C8 Zr1 121.82(10) . . ?
C9 C8 Zr1 76.78(8) . . ?
C1 C8 Zr1 71.35(8) . . ?
C4 C9 C8 120.83(15) . . ?
C4 C9 C3 131.60(15) . . ?
C8 C9 C3 107.55(14) . . ?
C4 C9 Zr1 122.86(10) . . ?
C8 C9 Zr1 70.52(8) . . ?
C3 C9 Zr1 73.02(8) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 104.76(14) . . ?
C17 C16 Si1 121.32(13) . . ?
C20 C16 Si1 128.28(12) . . ?
C17 C16 Zr1 74.58(9) . . ?
C20 C16 Zr1 73.97(9) . . ?
Si1 C16 Zr1 95.62(6) . . ?
C18 C17 C16 109.56(15) . . ?
C18 C17 H17 125.2 . . ?
C16 C17 H17 125.2 . . ?
C19 C18 C17 108.46(14) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
C18 C19 C20 106.88(15) . . ?
C18 C19 C21 125.67(15) . . ?
C20 C19 C21 127.45(15) . . ?
C18 C19 Zr1 72.74(9) . . ?
C20 C19 Zr1 68.92(9) . . ?
C21 C19 Zr1 124.10(11) . . ?
C19 C20 C16 110.25(14) . . ?
C19 C20 H20 124.9 . . ?
C16 C20 H20 124.9 . . ?
C19 C21 C22 115.15(14) . . ?
C19 C21 H21A 108.5 . . ?
C22 C21 H21A 108.5 . . ?
C19 C21 H21B 108.5 . . ?
C22 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C23 C22 C21 112.37(15) . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 112.63(16) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26 Si1 C25 105.04(9) . . ?
C26 Si1 C16 105.66(8) . . ?
C25 Si1 C16 117.31(8) . . ?
C26 Si1 C1 113.22(8) . . ?
C25 Si1 C1 119.86(7) . . ?
C16 Si1 C1 95.13(7) . . ?
C26 Si1 Zr1 105.17(6) . . ?
C25 Si1 Zr1 149.49(6) . . ?
C16 Si1 Zr1 49.07(5) . . ?
C1 Si1 Zr1 49.29(5) . . ?
Cl1 Zr1 Cl2 97.130(17) . . ?
Cl1 Zr1 C16 134.70(4) . . ?
Cl2 Zr1 C16 108.94(4) . . ?
Cl1 Zr1 C1 135.43(4) . . ?
Cl2 Zr1 C1 109.59(4) . . ?
C16 Zr1 C1 69.08(5) . . ?
Cl1 Zr1 C8 102.91(4) . . ?
Cl2 Zr1 C8 135.48(4) . . ?
C16 Zr1 C8 83.96(5) . . ?
C1 Zr1 C8 34.22(5) . . ?
Cl1 Zr1 C2 125.51(4) . . ?
Cl2 Zr1 C2 81.91(4) . . ?
C16 Zr1 C2 95.06(5) . . ?
C1 Zr1 C2 33.29(5) . . ?
C8 Zr1 C2 54.09(5) . . ?
Cl1 Zr1 C3 93.37(4) . . ?
Cl2 Zr1 C3 85.39(4) . . ?
C16 Zr1 C3 124.31(5) . . ?
C1 Zr1 C3 55.62(5) . . ?
C8 Zr1 C3 54.40(5) . . ?
C2 Zr1 C3 32.15(5) . . ?
Cl1 Zr1 C9 80.77(4) . . ?
Cl2 Zr1 C9 116.44(4) . . ?
C16 Zr1 C9 116.61(5) . . ?
C1 Zr1 C9 55.68(5) . . ?
C8 Zr1 C9 32.70(5) . . ?
C2 Zr1 C9 53.25(5) . . ?
C3 Zr1 C9 32.42(5) . . ?
Cl1 Zr1 C19 80.80(4) . . ?
Cl2 Zr1 C19 114.46(4) . . ?
C16 Zr1 C19 54.98(5) . . ?
C1 Zr1 C19 116.58(5) . . ?
C8 Zr1 C19 107.79(5) . . ?
C2 Zr1 C19 148.57(5) . . ?
C3 Zr1 C19 159.77(5) . . ?
C9 Zr1 C19 127.41(5) . . ?
Cl1 Zr1 Si1 158.219(14) . . ?
Cl2 Zr1 Si1 104.631(15) . . ?
C16 Zr1 Si1 35.31(4) . . ?
C1 Zr1 Si1 35.78(4) . . ?
C8 Zr1 Si1 61.68(4) . . ?
C2 Zr1 Si1 59.92(4) . . ?
C3 Zr1 Si1 89.33(4) . . ?
C9 Zr1 Si1 90.22(4) . . ?
C19 Zr1 Si1 89.26(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 5.83(17) . . . . ?
Si1 C1 C2 C3 -150.89(12) . . . . ?
Zr1 C1 C2 C3 -63.82(11) . . . . ?
C8 C1 C2 C10 -170.82(15) . . . . ?
Si1 C1 C2 C10 32.5(2) . . . . ?
Zr1 C1 C2 C10 119.54(16) . . . . ?
C8 C1 C2 Zr1 69.64(10) . . . . ?
Si1 C1 C2 Zr1 -87.08(11) . . . . ?
C1 C2 C3 C9 -6.27(17) . . . . ?
C10 C2 C3 C9 170.52(14) . . . . ?
Zr1 C2 C3 C9 -67.33(10) . . . . ?
C1 C2 C3 C11 176.56(14) . . . . ?
C10 C2 C3 C11 -6.6(2) . . . . ?
Zr1 C2 C3 C11 115.51(15) . . . . ?
C1 C2 C3 Zr1 61.06(11) . . . . ?
C10 C2 C3 Zr1 -122.15(15) . . . . ?
C9 C4 C5 C6 -5.5(2) . . . . ?
C12 C4 C5 C6 174.46(15) . . . . ?
C9 C4 C5 C13 175.99(15) . . . . ?
C12 C4 C5 C13 -4.0(3) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C13 C5 C6 C7 178.52(16) . . . . ?
C4 C5 C6 C14 -177.83(16) . . . . ?
C13 C5 C6 C14 0.7(2) . . . . ?
C5 C6 C7 C8 6.6(2) . . . . ?
C14 C6 C7 C8 -175.61(15) . . . . ?
C5 C6 C7 C15 -166.42(15) . . . . ?
C14 C6 C7 C15 11.4(2) . . . . ?
C6 C7 C8 C9 -7.4(2) . . . . ?
C15 C7 C8 C9 165.67(14) . . . . ?
C6 C7 C8 C1 177.43(15) . . . . ?
C15 C7 C8 C1 -9.4(2) . . . . ?
C6 C7 C8 Zr1 85.00(16) . . . . ?
C15 C7 C8 Zr1 -101.89(15) . . . . ?
C2 C1 C8 C7 172.32(15) . . . . ?
Si1 C1 C8 C7 -31.9(2) . . . . ?
Zr1 C1 C8 C7 -116.36(16) . . . . ?
C2 C1 C8 C9 -3.18(16) . . . . ?
Si1 C1 C8 C9 152.62(11) . . . . ?
Zr1 C1 C8 C9 68.13(10) . . . . ?
C2 C1 C8 Zr1 -71.31(10) . . . . ?
Si1 C1 C8 Zr1 84.50(11) . . . . ?
C5 C4 C9 C8 4.5(2) . . . . ?
C12 C4 C9 C8 -175.49(14) . . . . ?
C5 C4 C9 C3 -177.34(16) . . . . ?
C12 C4 C9 C3 2.7(3) . . . . ?
C5 C4 C9 Zr1 -81.11(17) . . . . ?
C12 C4 C9 Zr1 98.91(16) . . . . ?
C7 C8 C9 C4 2.0(2) . . . . ?
C1 C8 C9 C4 178.08(13) . . . . ?
Zr1 C8 C9 C4 -117.33(14) . . . . ?
C7 C8 C9 C3 -176.60(13) . . . . ?
C1 C8 C9 C3 -0.49(17) . . . . ?
Zr1 C8 C9 C3 64.10(10) . . . . ?
C7 C8 C9 Zr1 119.30(14) . . . . ?
C1 C8 C9 Zr1 -64.59(10) . . . . ?
C2 C3 C9 C4 -174.29(16) . . . . ?
C11 C3 C9 C4 2.7(3) . . . . ?
Zr1 C3 C9 C4 119.18(17) . . . . ?
C2 C3 C9 C8 4.07(17) . . . . ?
C11 C3 C9 C8 -178.96(15) . . . . ?
Zr1 C3 C9 C8 -62.46(10) . . . . ?
C2 C3 C9 Zr1 66.53(11) . . . . ?
C11 C3 C9 Zr1 -116.49(17) . . . . ?
C20 C16 C17 C18 -0.14(18) . . . . ?
Si1 C16 C17 C18 155.40(12) . . . . ?
Zr1 C16 C17 C18 68.22(12) . . . . ?
C16 C17 C18 C19 1.87(19) . . . . ?
C17 C18 C19 C20 -2.83(18) . . . . ?
C17 C18 C19 C21 176.40(15) . . . . ?
C17 C18 C19 Zr1 -63.63(11) . . . . ?
C18 C19 C20 C16 2.81(18) . . . . ?
C21 C19 C20 C16 -176.41(15) . . . . ?
Zr1 C19 C20 C16 66.11(11) . . . . ?
C17 C16 C20 C19 -1.65(18) . . . . ?
Si1 C16 C20 C19 -154.87(13) . . . . ?
Zr1 C16 C20 C19 -70.44(11) . . . . ?
C18 C19 C21 C22 163.33(16) . . . . ?
C20 C19 C21 C22 -17.6(2) . . . . ?
Zr1 C19 C21 C22 70.76(18) . . . . ?
C19 C21 C22 C23 -167.89(15) . . . . ?
C21 C22 C23 C24 179.73(16) . . . . ?
C17 C16 Si1 C26 21.35(15) . . . . ?
C20 C16 Si1 C26 170.69(15) . . . . ?
Zr1 C16 Si1 C26 96.70(8) . . . . ?
C17 C16 Si1 C25 137.97(13) . . . . ?
C20 C16 Si1 C25 -72.69(16) . . . . ?
Zr1 C16 Si1 C25 -146.68(7) . . . . ?
C17 C16 Si1 C1 -94.51(13) . . . . ?
C20 C16 Si1 C1 54.82(16) . . . . ?
Zr1 C16 Si1 C1 -19.16(7) . . . . ?
C17 C16 Si1 Zr1 -75.35(13) . . . . ?
C20 C16 Si1 Zr1 73.99(14) . . . . ?
C2 C1 Si1 C26 -13.05(16) . . . . ?
C8 C1 Si1 C26 -164.63(13) . . . . ?
Zr1 C1 Si1 C26 -90.38(8) . . . . ?
C2 C1 Si1 C25 -137.92(14) . . . . ?
C8 C1 Si1 C25 70.50(16) . . . . ?
Zr1 C1 Si1 C25 144.74(8) . . . . ?
C2 C1 Si1 C16 96.43(14) . . . . ?
C8 C1 Si1 C16 -55.15(14) . . . . ?
Zr1 C1 Si1 C16 19.10(7) . . . . ?
C2 C1 Si1 Zr1 77.33(13) . . . . ?
C8 C1 Si1 Zr1 -74.25(13) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.052

_shelxl_version_number           2014-3



# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 1.000 166 42 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 1 3.138
_platon_squeeze_void_probe_radius 1.20

_platon_squeeze_details          
;
TITL 009ZRT17 in P-1
CELL    8.7586   11.3702   14.6917    104.58     94.05    103.62
SPGR P-1
# Solvent Accessible Volume =       166
# Electrons Found in S.A.V. =        41
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.018 0.468 0.004 !       4.47 eA-3
C102 0.905 0.619 0.156 !       3.84 eA-3
C103 0.941 0.564 0.046 !       3.61 eA-3
C104 0.955 0.535 0.097 !       3.61 eA-3
Q105 0.082 1.004 0.205 !       1.38 eA-3
Q106 0.109 0.328 0.200 !       1.21 eA-3
Q107 0.614 0.408 0.332 !       0.95 eA-3
C108 0.139 0.495 0.031 !       0.76 eA-3
C109 0.029 0.622 0.019 !       0.68 eA-3
C110 0.883 0.449 0.115 !       0.58 eA-3
C111 0.966 0.727 0.139 !       0.50 eA-3
;

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

data_072ZRT18
_database_code_depnum_ccdc_archive 'CCDC 1883433'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H34 Si Zr'
_chemical_formula_sum            'C24 H34 Si Zr'
_chemical_formula_weight         441.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   52.1310(14)
_cell_length_b                   19.3460(5)
_cell_length_c                   8.7251(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8799.5(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    23732
_cell_measurement_theta_min      4.8480
_cell_measurement_theta_max      76.1530

_exptl_crystal_description       shard
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             3712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    4.628
_shelx_estimated_absorpt_T_min   0.409
_shelx_estimated_absorpt_T_max   0.833
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.820
_oxdiff_exptl_absorpt_empirical_full_max 1.322
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.01(16)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            42887
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.877
_diffrn_reflns_theta_max         74.493
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4497
_reflns_number_gt                4471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    
;
SUPERFLIP 
Palatinus, L.; Chapuis, G. J. Appl. Cryst. 2007, 40, 786-790.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP3 for Windows. Farrugia, L. J. J. Appl. Cryst. 1997, 30, 565.
;

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+8.7062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
The Flack x parameter was refined by means of TWIN and BASF to yield -0.022(9).
Within 3 standard deviations, this value is 0 and so indicates a valid
absolute structure determination.
The Hooft parameter was calculated using Platon to be -0.025(1).
The Bayesian statistics based on the Bijvoet pair analysis indicate that the 
correct absolute structure has been assigned with a probability of 100%. 
;
_refine_ls_abs_structure_Flack   -0.022(9)
_refine_ls_abs_structure_Hooft   -0.025(1)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4497
_refine_ls_number_parameters     246
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0181
_refine_ls_wR_factor_ref         0.0421
_refine_ls_wR_factor_gt          0.0417
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.05923(4) 0.15501(11) 0.2947(3) 0.0169(4) Uani 1 1 d . . . . .
C2 C 0.04103(4) 0.11386(12) 0.2097(3) 0.0201(4) Uani 1 1 d . . . . .
C3 C 0.02487(4) 0.15578(13) 0.1215(3) 0.0207(5) Uani 1 1 d . . . . .
C4 C 0.02164(4) 0.29010(13) 0.0930(3) 0.0233(5) Uani 1 1 d . . . . .
C5 C 0.03110(5) 0.35118(13) 0.1527(3) 0.0249(5) Uani 1 1 d . . . . .
C6 C 0.05013(4) 0.35117(11) 0.2707(3) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.06017(4) 0.29027(11) 0.3284(3) 0.0185(4) Uani 1 1 d . . . . .
C8 C 0.05221(4) 0.22636(11) 0.2624(3) 0.0165(4) Uani 1 1 d . . . . .
C9 C 0.03189(4) 0.22654(12) 0.1497(3) 0.0184(4) Uani 1 1 d . . . . .
C10 C 0.03740(5) 0.03647(13) 0.2204(3) 0.0276(5) Uani 1 1 d . . . . .
H10A H 0.0239 0.0261 0.2950 0.041 Uiso 1 1 calc R U . . .
H10B H 0.0535 0.0149 0.2533 0.041 Uiso 1 1 calc R U . . .
H10C H 0.0325 0.0183 0.1198 0.041 Uiso 1 1 calc R U . . .
C11 C 0.00145(5) 0.12908(15) 0.0390(4) 0.0324(6) Uani 1 1 d . . . . .
H11A H 0.0008 0.0786 0.0471 0.049 Uiso 1 1 calc R U . . .
H11B H 0.0023 0.1424 -0.0692 0.049 Uiso 1 1 calc R U . . .
H11C H -0.0140 0.1489 0.0856 0.049 Uiso 1 1 calc R U . . .
C12 C 0.00152(6) 0.28951(17) -0.0300(4) 0.0414(7) Uani 1 1 d . . . . .
H12A H 0.0008 0.3350 -0.0791 0.062 Uiso 1 1 calc R U . . .
H12B H -0.0152 0.2788 0.0156 0.062 Uiso 1 1 calc R U . . .
H12C H 0.0058 0.2544 -0.1067 0.062 Uiso 1 1 calc R U . . .
C13 C 0.02043(6) 0.41962(14) 0.0964(4) 0.0400(7) Uani 1 1 d . . . . .
H13A H 0.0306 0.4359 0.0090 0.060 Uiso 1 1 calc R U . . .
H13B H 0.0213 0.4538 0.1792 0.060 Uiso 1 1 calc R U . . .
H13C H 0.0025 0.4134 0.0647 0.060 Uiso 1 1 calc R U . . .
C14 C 0.05900(5) 0.41947(12) 0.3369(4) 0.0314(6) Uani 1 1 d . . . . .
H14A H 0.0451 0.4399 0.3977 0.047 Uiso 1 1 calc R U . . .
H14B H 0.0636 0.4509 0.2533 0.047 Uiso 1 1 calc R U . . .
H14C H 0.0740 0.4118 0.4025 0.047 Uiso 1 1 calc R U . . .
C15 C 0.07634(5) 0.29052(14) 0.4713(3) 0.0280(5) Uani 1 1 d . . . . .
H15A H 0.0941 0.3014 0.4445 0.042 Uiso 1 1 calc R U . . .
H15B H 0.0756 0.2449 0.5198 0.042 Uiso 1 1 calc R U . . .
H15C H 0.0698 0.3254 0.5426 0.042 Uiso 1 1 calc R U . . .
C16 C 0.11483(5) 0.16355(14) 0.4681(3) 0.0297(6) Uani 1 1 d . . . . .
H16A H 0.1307 0.1365 0.4767 0.045 Uiso 1 1 calc R U . . .
H16B H 0.1081 0.1732 0.5708 0.045 Uiso 1 1 calc R U . . .
H16C H 0.1185 0.2072 0.4155 0.045 Uiso 1 1 calc R U . . .
C17 C 0.08671(6) 0.03003(13) 0.4630(3) 0.0310(6) Uani 1 1 d . . . . .
H17A H 0.0852 -0.0081 0.3895 0.047 Uiso 1 1 calc R U . . .
H17B H 0.0712 0.0320 0.5264 0.047 Uiso 1 1 calc R U . . .
H17C H 0.1017 0.0224 0.5287 0.047 Uiso 1 1 calc R U . . .
C18 C 0.10420(4) 0.10194(13) 0.1593(3) 0.0212(5) Uani 1 1 d . . . . .
C19 C 0.09459(4) 0.05754(12) 0.0429(3) 0.0237(5) Uani 1 1 d . . . . .
H19 H 0.0844 0.0176 0.0597 0.028 Uiso 1 1 calc R U . . .
C20 C 0.10264(5) 0.08223(13) -0.1017(3) 0.0276(6) Uani 1 1 d . . . . .
H20 H 0.0991 0.0615 -0.1981 0.033 Uiso 1 1 calc R U . . .
C21 C 0.11675(5) 0.14254(15) -0.0773(3) 0.0276(5) Uani 1 1 d . . . . .
H21 H 0.1244 0.1703 -0.1544 0.033 Uiso 1 1 calc R U . . .
C22 C 0.11758(5) 0.15505(14) 0.0816(3) 0.0240(5) Uani 1 1 d . . . . .
H22 H 0.1258 0.1932 0.1292 0.029 Uiso 1 1 calc R U . . .
C23 C 0.08238(5) 0.27658(13) -0.0551(3) 0.0290(5) Uani 1 1 d . . . . .
H23A H 0.0912 0.2744 -0.1542 0.043 Uiso 1 1 calc R U . . .
H23B H 0.0939 0.2968 0.0216 0.043 Uiso 1 1 calc R U . . .
H23C H 0.0670 0.3053 -0.0646 0.043 Uiso 1 1 calc R U . . .
C24 C 0.04983(5) 0.13733(15) -0.1993(3) 0.0286(6) Uani 1 1 d . . . . .
H24A H 0.0357 0.1697 -0.2180 0.043 Uiso 1 1 calc R U . . .
H24B H 0.0430 0.0905 -0.1876 0.043 Uiso 1 1 calc R U . . .
H24C H 0.0617 0.1385 -0.2862 0.043 Uiso 1 1 calc R U . . .
Si1 Si 0.09057(2) 0.11359(3) 0.35660(7) 0.01893(13) Uani 1 1 d . . . . .
Zr1 Zr 0.07098(2) 0.16839(2) 0.01886(2) 0.01585(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.444(3) . ?
C1 C8 1.456(3) . ?
C1 Si1 1.898(2) . ?
C1 Zr1 2.497(2) . ?
C2 C3 1.400(4) . ?
C2 C10 1.512(3) . ?
C2 Zr1 2.515(2) . ?
C3 C9 1.438(3) . ?
C3 C11 1.508(3) . ?
C3 Zr1 2.577(2) . ?
C4 C5 1.382(4) . ?
C4 C9 1.429(3) . ?
C4 C12 1.501(4) . ?
C5 C6 1.430(4) . ?
C5 C13 1.518(3) . ?
C6 C7 1.384(3) . ?
C6 C14 1.514(3) . ?
C7 C8 1.426(3) . ?
C7 C15 1.505(3) . ?
C8 C9 1.446(3) . ?
C8 Zr1 2.594(2) . ?
C9 Zr1 2.592(2) . ?
C16 Si1 1.866(3) . ?
C17 Si1 1.875(3) . ?
C18 C22 1.415(4) . ?
C18 C19 1.421(4) . ?
C18 Si1 1.876(3) . ?
C18 Zr1 2.481(2) . ?
C19 C20 1.413(4) . ?
C19 Zr1 2.482(2) . ?
C20 C21 1.395(4) . ?
C20 Zr1 2.571(2) . ?
C21 C22 1.408(4) . ?
C21 Zr1 2.578(3) . ?
C22 Zr1 2.504(2) . ?
C23 Zr1 2.269(2) . ?
C24 Zr1 2.280(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
C2 C1 C8 104.97(19) . . ?
C2 C1 Si1 118.61(16) . . ?
C8 C1 Si1 132.20(16) . . ?
C2 C1 Zr1 73.93(13) . . ?
C8 C1 Zr1 77.07(13) . . ?
Si1 C1 Zr1 96.13(9) . . ?
C3 C2 C1 111.0(2) . . ?
C3 C2 C10 122.2(2) . . ?
C1 C2 C10 126.6(2) . . ?
C3 C2 Zr1 76.49(14) . . ?
C1 C2 Zr1 72.59(12) . . ?
C10 C2 Zr1 122.27(16) . . ?
C2 C3 C9 107.7(2) . . ?
C2 C3 C11 123.4(2) . . ?
C9 C3 C11 127.8(2) . . ?
C2 C3 Zr1 71.62(13) . . ?
C9 C3 Zr1 74.45(13) . . ?
C11 C3 Zr1 128.45(18) . . ?
C5 C4 C9 118.2(2) . . ?
C5 C4 C12 121.7(2) . . ?
C9 C4 C12 120.1(2) . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 C13 119.6(2) . . ?
C6 C5 C13 119.2(2) . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 C14 119.3(2) . . ?
C5 C6 C14 119.1(2) . . ?
C6 C7 C8 118.8(2) . . ?
C6 C7 C15 120.7(2) . . ?
C8 C7 C15 120.0(2) . . ?
C7 C8 C9 119.09(19) . . ?
C7 C8 C1 132.1(2) . . ?
C9 C8 C1 108.56(19) . . ?
C7 C8 Zr1 126.59(15) . . ?
C9 C8 Zr1 73.76(13) . . ?
C1 C8 Zr1 69.77(12) . . ?
C4 C9 C3 131.7(2) . . ?
C4 C9 C8 120.8(2) . . ?
C3 C9 C8 107.49(19) . . ?
C4 C9 Zr1 121.00(16) . . ?
C3 C9 Zr1 73.24(13) . . ?
C8 C9 Zr1 73.87(12) . . ?
C22 C18 C19 105.7(2) . . ?
C22 C18 Si1 122.6(2) . . ?
C19 C18 Si1 126.48(18) . . ?
C22 C18 Zr1 74.41(14) . . ?
C19 C18 Zr1 73.39(14) . . ?
Si1 C18 Zr1 97.26(10) . . ?
C20 C19 C18 109.2(2) . . ?
C20 C19 Zr1 77.27(14) . . ?
C18 C19 Zr1 73.32(14) . . ?
C21 C20 C19 107.6(2) . . ?
C21 C20 Zr1 74.57(15) . . ?
C19 C20 Zr1 70.31(14) . . ?
C20 C21 C22 108.1(3) . . ?
C20 C21 Zr1 73.98(15) . . ?
C22 C21 Zr1 71.03(15) . . ?
C21 C22 C18 109.4(3) . . ?
C21 C22 Zr1 76.86(16) . . ?
C18 C22 Zr1 72.61(14) . . ?
C16 Si1 C17 105.13(14) . . ?
C16 Si1 C18 106.50(13) . . ?
C17 Si1 C18 113.04(12) . . ?
C16 Si1 C1 120.88(11) . . ?
C17 Si1 C1 114.37(12) . . ?
C18 Si1 C1 96.65(10) . . ?
C23 Zr1 C24 97.60(11) . . ?
C23 Zr1 C18 115.82(9) . . ?
C24 Zr1 C18 127.82(9) . . ?
C23 Zr1 C19 133.73(9) . . ?
C24 Zr1 C19 94.74(9) . . ?
C18 Zr1 C19 33.28(8) . . ?
C23 Zr1 C1 115.71(9) . . ?
C24 Zr1 C1 131.21(9) . . ?
C18 Zr1 C1 68.99(8) . . ?
C19 Zr1 C1 87.17(8) . . ?
C23 Zr1 C22 84.44(9) . . ?
C24 Zr1 C22 128.63(9) . . ?
C18 Zr1 C22 32.98(8) . . ?
C19 Zr1 C22 53.92(8) . . ?
C1 Zr1 C22 90.96(8) . . ?
C23 Zr1 C2 137.54(9) . . ?
C24 Zr1 C2 98.18(9) . . ?
C18 Zr1 C2 83.63(8) . . ?
C19 Zr1 C2 83.65(8) . . ?
C1 Zr1 C2 33.48(7) . . ?
C22 Zr1 C2 114.49(8) . . ?
C23 Zr1 C20 108.27(9) . . ?
C24 Zr1 C20 78.35(9) . . ?
C18 Zr1 C20 54.39(9) . . ?
C19 Zr1 C20 32.42(9) . . ?
C1 Zr1 C20 118.99(8) . . ?
C22 Zr1 C20 53.09(9) . . ?
C2 Zr1 C20 113.43(8) . . ?
C23 Zr1 C3 115.49(9) . . ?
C24 Zr1 C3 79.30(9) . . ?
C18 Zr1 C3 115.51(8) . . ?
C19 Zr1 C3 110.58(8) . . ?
C1 Zr1 C3 55.00(7) . . ?
C22 Zr1 C3 145.04(9) . . ?
C2 Zr1 C3 31.90(8) . . ?
C20 Zr1 C3 132.83(8) . . ?
C23 Zr1 C21 81.03(9) . . ?
C24 Zr1 C21 97.15(9) . . ?
C18 Zr1 C21 54.13(9) . . ?
C19 Zr1 C21 53.19(9) . . ?
C1 Zr1 C21 121.37(8) . . ?
C22 Zr1 C21 32.12(9) . . ?
C2 Zr1 C21 135.13(8) . . ?
C20 Zr1 C21 31.45(9) . . ?
C3 Zr1 C21 163.35(8) . . ?
C23 Zr1 C9 86.03(8) . . ?
C24 Zr1 C9 95.85(8) . . ?
C18 Zr1 C9 123.80(8) . . ?
C19 Zr1 C9 136.69(8) . . ?
C1 Zr1 C9 55.10(7) . . ?
C22 Zr1 C9 135.34(8) . . ?
C2 Zr1 C9 53.31(7) . . ?
C20 Zr1 C9 165.06(8) . . ?
C3 Zr1 C9 32.31(7) . . ?
C21 Zr1 C9 162.73(8) . . ?
C23 Zr1 C8 86.15(8) . . ?
C24 Zr1 C8 127.98(8) . . ?
C18 Zr1 C8 94.75(8) . . ?
C19 Zr1 C8 119.43(8) . . ?
C1 Zr1 C8 33.16(7) . . ?
C22 Zr1 C8 103.39(8) . . ?
C2 Zr1 C8 53.48(7) . . ?
C20 Zr1 C8 149.04(8) . . ?
C3 Zr1 C8 53.45(7) . . ?
C21 Zr1 C8 134.38(8) . . ?
C9 Zr1 C8 32.37(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 4.0(3) . . . . ?
Si1 C1 C2 C3 -155.74(17) . . . . ?
Zr1 C1 C2 C3 -67.50(18) . . . . ?
C8 C1 C2 C10 -170.9(2) . . . . ?
Si1 C1 C2 C10 29.4(3) . . . . ?
Zr1 C1 C2 C10 117.6(2) . . . . ?
C8 C1 C2 Zr1 71.46(15) . . . . ?
Si1 C1 C2 Zr1 -88.25(14) . . . . ?
C1 C2 C3 C9 -1.2(3) . . . . ?
C10 C2 C3 C9 173.9(2) . . . . ?
Zr1 C2 C3 C9 -66.26(17) . . . . ?
C1 C2 C3 C11 -170.5(2) . . . . ?
C10 C2 C3 C11 4.6(4) . . . . ?
Zr1 C2 C3 C11 124.5(2) . . . . ?
C1 C2 C3 Zr1 65.04(16) . . . . ?
C10 C2 C3 Zr1 -119.8(2) . . . . ?
C9 C4 C5 C6 -1.6(4) . . . . ?
C12 C4 C5 C6 179.5(3) . . . . ?
C9 C4 C5 C13 -179.3(2) . . . . ?
C12 C4 C5 C13 1.8(4) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C13 C5 C6 C7 178.7(2) . . . . ?
C4 C5 C6 C14 -177.3(2) . . . . ?
C13 C5 C6 C14 0.3(4) . . . . ?
C5 C6 C7 C8 3.3(3) . . . . ?
C14 C6 C7 C8 -178.3(2) . . . . ?
C5 C6 C7 C15 -168.5(2) . . . . ?
C14 C6 C7 C15 9.9(3) . . . . ?
C6 C7 C8 C9 -6.9(3) . . . . ?
C15 C7 C8 C9 165.0(2) . . . . ?
C6 C7 C8 C1 179.2(2) . . . . ?
C15 C7 C8 C1 -9.0(4) . . . . ?
C6 C7 C8 Zr1 84.0(2) . . . . ?
C15 C7 C8 Zr1 -104.2(2) . . . . ?
C2 C1 C8 C7 169.3(2) . . . . ?
Si1 C1 C8 C7 -35.0(4) . . . . ?
Zr1 C1 C8 C7 -121.5(2) . . . . ?
C2 C1 C8 C9 -5.2(2) . . . . ?
Si1 C1 C8 C9 150.56(18) . . . . ?
Zr1 C1 C8 C9 64.01(16) . . . . ?
C2 C1 C8 Zr1 -69.19(15) . . . . ?
Si1 C1 C8 Zr1 86.55(19) . . . . ?
C5 C4 C9 C3 174.2(2) . . . . ?
C12 C4 C9 C3 -6.9(4) . . . . ?
C5 C4 C9 C8 -2.1(3) . . . . ?
C12 C4 C9 C8 176.8(2) . . . . ?
C5 C4 C9 Zr1 -91.0(2) . . . . ?
C12 C4 C9 Zr1 87.9(3) . . . . ?
C2 C3 C9 C4 -178.8(2) . . . . ?
C11 C3 C9 C4 -10.1(4) . . . . ?
Zr1 C3 C9 C4 116.9(3) . . . . ?
C2 C3 C9 C8 -2.1(3) . . . . ?
C11 C3 C9 C8 166.6(2) . . . . ?
Zr1 C3 C9 C8 -66.48(15) . . . . ?
C2 C3 C9 Zr1 64.38(17) . . . . ?
C11 C3 C9 Zr1 -127.0(3) . . . . ?
C7 C8 C9 C4 6.4(3) . . . . ?
C1 C8 C9 C4 -178.3(2) . . . . ?
Zr1 C8 C9 C4 -116.9(2) . . . . ?
C7 C8 C9 C3 -170.7(2) . . . . ?
C1 C8 C9 C3 4.6(3) . . . . ?
Zr1 C8 C9 C3 66.06(16) . . . . ?
C7 C8 C9 Zr1 123.3(2) . . . . ?
C1 C8 C9 Zr1 -61.46(15) . . . . ?
C22 C18 C19 C20 1.7(3) . . . . ?
Si1 C18 C19 C20 156.40(19) . . . . ?
Zr1 C18 C19 C20 69.65(17) . . . . ?
C22 C18 C19 Zr1 -67.97(17) . . . . ?
Si1 C18 C19 Zr1 86.76(18) . . . . ?
C18 C19 C20 C21 -1.3(3) . . . . ?
Zr1 C19 C20 C21 65.77(18) . . . . ?
C18 C19 C20 Zr1 -67.04(16) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
Zr1 C20 C21 C22 63.29(19) . . . . ?
C19 C20 C21 Zr1 -62.96(17) . . . . ?
C20 C21 C22 C18 0.7(3) . . . . ?
Zr1 C21 C22 C18 65.96(18) . . . . ?
C20 C21 C22 Zr1 -65.23(19) . . . . ?
C19 C18 C22 C21 -1.5(3) . . . . ?
Si1 C18 C22 C21 -157.42(19) . . . . ?
Zr1 C18 C22 C21 -68.73(19) . . . . ?
C19 C18 C22 Zr1 67.26(16) . . . . ?
Si1 C18 C22 Zr1 -88.69(17) . . . . ?
C22 C18 Si1 C16 -40.5(2) . . . . ?
C19 C18 Si1 C16 168.7(2) . . . . ?
Zr1 C18 Si1 C16 -116.65(11) . . . . ?
C22 C18 Si1 C17 -155.5(2) . . . . ?
C19 C18 Si1 C17 53.7(3) . . . . ?
Zr1 C18 Si1 C17 128.41(12) . . . . ?
C22 C18 Si1 C1 84.4(2) . . . . ?
C19 C18 Si1 C1 -66.3(2) . . . . ?
Zr1 C18 Si1 C1 8.34(10) . . . . ?
C2 C1 Si1 C16 -179.49(18) . . . . ?
C8 C1 Si1 C16 27.4(3) . . . . ?
Zr1 C1 Si1 C16 105.49(13) . . . . ?
C2 C1 Si1 C17 -52.3(2) . . . . ?
C8 C1 Si1 C17 154.6(2) . . . . ?
Zr1 C1 Si1 C17 -127.30(11) . . . . ?
C2 C1 Si1 C18 66.76(19) . . . . ?
C8 C1 Si1 C18 -86.4(2) . . . . ?
Zr1 C1 Si1 C18 -8.26(10) . . . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.041

_shelxl_version_number           2014-3

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

data_056ZRT16
_database_code_depnum_ccdc_archive 'CCDC 1883432'
_audit_update_record             
;
2018-12-06 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_056ZRT16            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      13.47 eA-3  
RESPONSE: The crystallographic data clearly confirm the connectivity of 
the structure and this is in agreement with other experimental data. 
However, this crystal quality was poor and so detailed discussion of 
the metrical parameters is not permitted. The data was processed as a 
two component twin (0.65:0.35 ratio) which improved the data refinement 
but did not eliminate problems. There were two large residuals: Q1 
(13.47 eA-3) lies at 0.3119  0.2491  0.8041 (1.14 angstrom from Si1A) 
and Q2 (13.40 eA-3) lies at 0.9702  0.2498  0.4007 (13.40 Angstrom from 
C29) which are not located nearest to the heavy Zr atoms. The R factor 
and WR2 values are also high.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H42 Si Zr'
_chemical_formula_sum            'C36 H42 Si Zr'
_chemical_formula_weight         594.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4776(6)
_cell_length_b                   14.8663(12)
_cell_length_c                   17.9117(5)
_cell_angle_alpha                100.463(5)
_cell_angle_beta                 101.218(4)
_cell_angle_gamma                105.208(6)
_cell_volume                     3048.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7345
_cell_measurement_theta_min      3.1340
_cell_measurement_theta_max      76.0140

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    3.482
_shelx_estimated_absorpt_T_min   0.696
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_T_min  0.78664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      149.9(3)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            19991
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.178
_diffrn_reflns_theta_max         76.286
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19991
_reflns_number_gt                14258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

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

_refine_special_details          
;
 Refined as a 2-component twin. Poor quality crystal.
12% of reflections remained unindexed during data
processing. Connectivity is certainly in agreement
with other experimental data however.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19991
_refine_ls_number_parameters     696
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1746
_refine_ls_R_factor_gt           0.1518
_refine_ls_wR_factor_ref         0.3705
_refine_ls_wR_factor_gt          0.3524
_refine_ls_goodness_of_fit_ref   1.484
_refine_ls_restrained_S_all      1.484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5084(9) 0.3036(8) 0.5156(6) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.4321(10) 0.3124(9) 0.4478(7) 0.029(2) Uani 1 1 d . . . . .
C3 C 0.4912(9) 0.3860(8) 0.4163(6) 0.024(2) Uani 1 1 d . . . . .
C4 C 0.7025(11) 0.4985(9) 0.4589(8) 0.032(2) Uani 1 1 d . . . . .
C5 C 0.8036(11) 0.5251(8) 0.5167(9) 0.035(3) Uani 1 1 d . . . . .
C6 C 0.8097(11) 0.4849(9) 0.5848(8) 0.035(3) Uani 1 1 d . . . . .
C7 C 0.7159(11) 0.4148(8) 0.5908(7) 0.029(2) Uani 1 1 d . . . . .
C8 C 0.6160(9) 0.3783(8) 0.5280(6) 0.023(2) Uani 1 1 d . . . . .
C9 C 0.6056(10) 0.4239(8) 0.4631(7) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.3030(11) 0.2622(10) 0.4191(8) 0.037(3) Uani 1 1 d . . . . .
H10A H 0.2830 0.2317 0.3628 0.056 Uiso 1 1 calc R U . . .
H10B H 0.2621 0.3095 0.4281 0.056 Uiso 1 1 calc R U . . .
H10C H 0.2809 0.2131 0.4479 0.056 Uiso 1 1 calc R U . . .
C11 C 0.4302(12) 0.4211(10) 0.3521(8) 0.036(3) Uani 1 1 d . . . . .
H11A H 0.3483 0.3848 0.3366 0.055 Uiso 1 1 calc R U . . .
H11B H 0.4627 0.4119 0.3067 0.055 Uiso 1 1 calc R U . . .
H11C H 0.4400 0.4896 0.3712 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6917(15) 0.5479(11) 0.3924(10) 0.050(4) Uani 1 1 d . . . . .
H12A H 0.7588 0.6050 0.4037 0.074 Uiso 1 1 calc R U . . .
H12B H 0.6218 0.5672 0.3869 0.074 Uiso 1 1 calc R U . . .
H12C H 0.6876 0.5036 0.3434 0.074 Uiso 1 1 calc R U . . .
C13 C 0.9094(15) 0.5999(12) 0.5140(13) 0.058(4) Uani 1 1 d . . . . .
H13A H 0.9657 0.5687 0.5008 0.087 Uiso 1 1 calc R U . . .
H13B H 0.9426 0.6459 0.5654 0.087 Uiso 1 1 calc R U . . .
H13C H 0.8891 0.6339 0.4740 0.087 Uiso 1 1 calc R U . . .
C14 C 0.9194(14) 0.5240(12) 0.6491(12) 0.058(4) Uani 1 1 d . . . . .
H14A H 0.9267 0.5893 0.6769 0.088 Uiso 1 1 calc R U . . .
H14B H 0.9849 0.5253 0.6262 0.088 Uiso 1 1 calc R U . . .
H14C H 0.9181 0.4827 0.6860 0.088 Uiso 1 1 calc R U . . .
C15 C 0.7145(14) 0.3885(10) 0.6688(7) 0.038(3) Uani 1 1 d . . . . .
H15A H 0.7562 0.3417 0.6744 0.057 Uiso 1 1 calc R U . . .
H15B H 0.6348 0.3605 0.6704 0.057 Uiso 1 1 calc R U . . .
H15C H 0.7514 0.4465 0.7118 0.057 Uiso 1 1 calc R U . . .
C16 C 0.4892(10) 0.1092(8) 0.4533(7) 0.027(2) Uani 1 1 d . . . . .
C17 C 0.5961(10) 0.0977(8) 0.4465(7) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.6583 0.1032 0.4890 0.034 Uiso 1 1 calc R U . . .
C18 C 0.5956(11) 0.0764(8) 0.3646(7) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.6574 0.0673 0.3437 0.037 Uiso 1 1 calc R U . . .
C19 C 0.4867(13) 0.0716(9) 0.3217(7) 0.036(3) Uani 1 1 d . . . . .
H19 H 0.4612 0.0559 0.2660 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4210(10) 0.0936(8) 0.3739(7) 0.028(2) Uani 1 1 d . . . . .
H20 H 0.3453 0.0975 0.3596 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5830(14) 0.1666(10) 0.6261(8) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.5751 0.1978 0.6770 0.062 Uiso 1 1 calc R U . . .
H21B H 0.6606 0.1957 0.6211 0.062 Uiso 1 1 calc R U . . .
H21C H 0.5696 0.0978 0.6224 0.062 Uiso 1 1 calc R U . . .
C22 C 0.3294(14) 0.1446(11) 0.5645(10) 0.048(4) Uani 1 1 d . . . . .
H22A H 0.3298 0.1016 0.6000 0.072 Uiso 1 1 calc R U . . .
H22B H 0.2714 0.1107 0.5150 0.072 Uiso 1 1 calc R U . . .
H22C H 0.3110 0.2012 0.5890 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7763(8) 0.2840(7) 0.4293(7) 0.023(2) Uani 1 1 d . . . . .
H23A H 0.7956 0.2868 0.3786 0.027 Uiso 1 1 calc R U . . .
H23B H 0.8058 0.3508 0.4620 0.027 Uiso 1 1 calc R U . . .
C24 C 0.8490(10) 0.2317(8) 0.4670(7) 0.029(2) Uani 1 1 d . . . . .
C25 C 0.8821(11) 0.2469(10) 0.5491(8) 0.035(3) Uani 1 1 d . . . . .
H25 H 0.8573 0.2911 0.5815 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9479(14) 0.1999(12) 0.5819(10) 0.049(4) Uani 1 1 d . . . . .
H26 H 0.9683 0.2118 0.6375 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9889(14) 0.1332(11) 0.5386(10) 0.050(4) Uani 1 1 d . . . . .
H27 H 1.0352 0.1003 0.5636 0.060 Uiso 1 1 calc R U . . .
C28 C 0.9576(15) 0.1179(12) 0.4561(12) 0.057(4) Uani 1 1 d . . . . .
H28 H 0.9833 0.0738 0.4244 0.068 Uiso 1 1 calc R U . . .
C29 C 0.8893(14) 0.1670(11) 0.4207(8) 0.044(3) Uani 1 1 d . . . . .
H29 H 0.8697 0.1568 0.3652 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5521(10) 0.2691(8) 0.2765(6) 0.025(2) Uani 1 1 d . U . . .
H30A H 0.4681 0.2526 0.2550 0.030 Uiso 1 1 calc R U . . .
H30B H 0.5846 0.3391 0.2824 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5957(11) 0.2210(9) 0.2155(8) 0.029(2) Uani 1 1 d . U . . .
C32 C 0.7110(11) 0.2646(11) 0.2105(8) 0.037(3) Uani 1 1 d . U . . .
H32 H 0.7571 0.3250 0.2446 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7544(13) 0.2150(13) 0.1532(9) 0.045(3) Uani 1 1 d . . . . .
H33 H 0.8302 0.2429 0.1493 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6880(16) 0.1272(12) 0.1031(9) 0.049(4) Uani 1 1 d . . . . .
H34 H 0.7196 0.0931 0.0675 0.058 Uiso 1 1 calc R U . . .
C35 C 0.5773(14) 0.0900(10) 0.1054(8) 0.042(3) Uani 1 1 d . . . . .
H35 H 0.5297 0.0321 0.0685 0.050 Uiso 1 1 calc R U . . .
C36 C 0.5330(12) 0.1356(9) 0.1610(8) 0.034(3) Uani 1 1 d . U . . .
H36 H 0.4557 0.1067 0.1616 0.041 Uiso 1 1 calc R U . . .
Si1 Si 0.4742(3) 0.1832(2) 0.54456(19) 0.0289(7) Uani 1 1 d . . . . .
Zr1 Zr 0.58002(7) 0.24478(6) 0.40193(5) 0.0197(3) Uani 1 1 d . . . . .
C1A C 0.3538(9) 0.3057(8) 0.9102(6) 0.024(2) Uani 1 1 d . . . . .
C2A C 0.4358(11) 0.3187(8) 0.9844(8) 0.033(3) Uani 1 1 d . . . . .
C3A C 0.4246(10) 0.3878(9) 1.0423(8) 0.030(3) Uani 1 1 d . . . . .
C4A C 0.2935(11) 0.4991(8) 1.0401(8) 0.033(3) Uani 1 1 d . . . . .
C5A C 0.2118(11) 0.5242(8) 0.9891(9) 0.036(3) Uani 1 1 d . . . . .
C6A C 0.1784(10) 0.4809(9) 0.9072(9) 0.034(3) Uani 1 1 d . . . . .
C7A C 0.2223(10) 0.4120(9) 0.8736(8) 0.033(3) Uani 1 1 d . . . . .
C8A C 0.2991(9) 0.3787(7) 0.9261(6) 0.022(2) Uani 1 1 d . . . . .
C9A C 0.3382(9) 0.4268(7) 1.0084(6) 0.023(2) Uani 1 1 d . . . . .
C10A C 0.5278(10) 0.2690(9) 0.9965(9) 0.034(3) Uani 1 1 d . . . . .
H10D H 0.5935 0.3019 0.9787 0.051 Uiso 1 1 calc R U . . .
H10E H 0.4962 0.2018 0.9662 0.051 Uiso 1 1 calc R U . . .
H10F H 0.5529 0.2713 1.0523 0.051 Uiso 1 1 calc R U . . .
C11A C 0.5068(11) 0.4278(10) 1.1220(7) 0.035(3) Uani 1 1 d . . . . .
H11D H 0.5568 0.3875 1.1299 0.053 Uiso 1 1 calc R U . . .
H11E H 0.4637 0.4285 1.1623 0.053 Uiso 1 1 calc R U . . .
H11F H 0.5537 0.4934 1.1259 0.053 Uiso 1 1 calc R U . . .
C12A C 0.3350(16) 0.5493(11) 1.1271(9) 0.052(4) Uani 1 1 d . . . . .
H12D H 0.3577 0.6191 1.1334 0.078 Uiso 1 1 calc R U . . .
H12E H 0.4010 0.5311 1.1512 0.078 Uiso 1 1 calc R U . . .
H12F H 0.2729 0.5301 1.1526 0.078 Uiso 1 1 calc R U . . .
C13A C 0.1607(14) 0.5999(11) 1.0209(13) 0.059(5) Uani 1 1 d . . . . .
H13D H 0.2085 0.6634 1.0200 0.089 Uiso 1 1 calc R U . . .
H13E H 0.1576 0.5988 1.0750 0.089 Uiso 1 1 calc R U . . .
H13F H 0.0829 0.5867 0.9883 0.089 Uiso 1 1 calc R U . . .
C14A C 0.0951(13) 0.5158(11) 0.8543(12) 0.053(4) Uani 1 1 d . . . . .
H14D H 0.1363 0.5778 0.8464 0.080 Uiso 1 1 calc R U . . .
H14E H 0.0334 0.5233 0.8790 0.080 Uiso 1 1 calc R U . . .
H14F H 0.0621 0.4687 0.8034 0.080 Uiso 1 1 calc R U . . .
C15A C 0.2079(13) 0.3855(11) 0.7873(10) 0.046(4) Uani 1 1 d . . . . .
H15D H 0.1324 0.3379 0.7621 0.069 Uiso 1 1 calc R U . . .
H15E H 0.2681 0.3580 0.7761 0.069 Uiso 1 1 calc R U . . .
H15F H 0.2138 0.4430 0.7669 0.069 Uiso 1 1 calc R U . . .
C16A C 0.2350(11) 0.1124(8) 0.8941(7) 0.031(3) Uani 1 1 d . . . . .
C17A C 0.1186(10) 0.0999(8) 0.8907(7) 0.029(2) Uani 1 1 d . . . . .
H17A H 0.0641 0.1064 0.8486 0.034 Uiso 1 1 calc R U . . .
C18A C 0.0951(10) 0.0760(8) 0.9604(8) 0.033(2) Uani 1 1 d . . . . .
H18A H 0.0232 0.0653 0.9733 0.039 Uiso 1 1 calc R U . . .
C19A C 0.1962(11) 0.0712(8) 1.0066(7) 0.031(2) Uani 1 1 d . . . . .
H19A H 0.2049 0.0541 1.0555 0.037 Uiso 1 1 calc R U . . .
C20A C 0.2846(11) 0.0968(8) 0.9666(8) 0.031(2) Uani 1 1 d . . . . .
H20A H 0.3632 0.1022 0.9857 0.037 Uiso 1 1 calc R U . . .
C21A C 0.1948(16) 0.1646(12) 0.7398(9) 0.051(4) Uani 1 1 d . . . . .
H21D H 0.2284 0.1989 0.7039 0.077 Uiso 1 1 calc R U . . .
H21E H 0.1322 0.1880 0.7520 0.077 Uiso 1 1 calc R U . . .
H21F H 0.1647 0.0955 0.7149 0.077 Uiso 1 1 calc R U . . .
C22A C 0.4328(16) 0.1529(12) 0.8059(11) 0.056(4) Uani 1 1 d . . . . .
H22D H 0.4806 0.2060 0.7901 0.084 Uiso 1 1 calc R U . . .
H22E H 0.4038 0.0954 0.7621 0.084 Uiso 1 1 calc R U . . .
H22F H 0.4788 0.1394 0.8510 0.084 Uiso 1 1 calc R U . . .
C23A C 0.0681(10) 0.2833(8) 0.9849(8) 0.028(2) Uani 1 1 d . . . . .
H23C H 0.0506 0.2863 1.0367 0.033 Uiso 1 1 calc R U . . .
H23D H 0.0878 0.3501 0.9789 0.033 Uiso 1 1 calc R U . . .
C24A C -0.0434(10) 0.2312(8) 0.9262(7) 0.025(2) Uani 1 1 d . . . . .
C25A C -0.0632(10) 0.2453(9) 0.8494(8) 0.031(2) Uani 1 1 d . . . . .
H25A H -0.0031 0.2871 0.8351 0.038 Uiso 1 1 calc R U . . .
C26A C -0.1668(12) 0.2003(10) 0.7945(9) 0.041(3) Uani 1 1 d . . . . .
H26A H -0.1773 0.2117 0.7435 0.049 Uiso 1 1 calc R U . . .
C27A C -0.2571(12) 0.1374(10) 0.8140(9) 0.042(3) Uani 1 1 d . . . . .
H27A H -0.3293 0.1067 0.7769 0.051 Uiso 1 1 calc R U . . .
C28A C -0.2375(11) 0.1216(9) 0.8894(10) 0.042(3) Uani 1 1 d . . . . .
H28A H -0.2965 0.0784 0.9036 0.051 Uiso 1 1 calc R U . . .
C29A C -0.1337(11) 0.1679(8) 0.9432(8) 0.034(3) Uani 1 1 d . . . . .
H29A H -0.1232 0.1562 0.9941 0.041 Uiso 1 1 calc R U . . .
C30A C 0.2783(9) 0.2679(8) 1.1336(6) 0.025(2) Uani 1 1 d . . . . .
H30C H 0.3526 0.2555 1.1493 0.030 Uiso 1 1 calc R U . . .
H30D H 0.2921 0.3371 1.1562 0.030 Uiso 1 1 calc R U . . .
C31A C 0.2001(9) 0.2144(7) 1.1742(7) 0.022(2) Uani 1 1 d . . . . .
C32A C 0.1096(10) 0.2468(10) 1.1962(7) 0.0315(17) Uani 1 1 d . . . . .
H32A H 0.0989 0.3046 1.1854 0.038 Uiso 1 1 calc R U . . .
C33A C 0.0363(10) 0.1925(9) 1.2339(7) 0.027(2) Uani 1 1 d . . . . .
H33A H -0.0253 0.2134 1.2462 0.032 Uiso 1 1 calc R U . . .
C34A C 0.0503(13) 0.1145(12) 1.2525(9) 0.048(4) Uani 1 1 d . . . . .
H34A H 0.0003 0.0814 1.2793 0.057 Uiso 1 1 calc R U . . .
C35A C 0.1365(12) 0.0791(10) 1.2339(7) 0.038(3) Uani 1 1 d . . . . .
H35A H 0.1445 0.0212 1.2461 0.046 Uiso 1 1 calc R U . . .
C36A C 0.2122(10) 0.1307(10) 1.1964(7) 0.0315(17) Uani 1 1 d . . . . .
H36A H 0.2736 0.1083 1.1857 0.038 Uiso 1 1 calc R U . . .
Si1A Si 0.3090(3) 0.1867(2) 0.8336(2) 0.0289(7) Uani 1 1 d . . . . .
Zr1A Zr 0.23537(7) 0.24539(6) 0.99774(5) 0.0191(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.439(16) . ?
C1 C8 1.448(15) . ?
C1 Si1 1.917(11) . ?
C1 Zr1 2.486(10) . ?
C2 C3 1.422(17) . ?
C2 C10 1.524(17) . ?
C2 Zr1 2.521(12) . ?
C3 C9 1.413(15) . ?
C3 C11 1.503(15) . ?
C3 Zr1 2.615(11) . ?
C4 C5 1.379(19) . ?
C4 C9 1.435(16) . ?
C4 C12 1.512(18) . ?
C5 C6 1.45(2) . ?
C5 C13 1.503(19) . ?
C6 C7 1.385(18) . ?
C6 C14 1.504(19) . ?
C7 C8 1.411(16) . ?
C7 C15 1.519(17) . ?
C8 C9 1.450(15) . ?
C8 Zr1 2.599(11) . ?
C9 Zr1 2.598(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.414(17) . ?
C16 C20 1.452(15) . ?
C16 Si1 1.868(12) . ?
C16 Zr1 2.465(11) . ?
C17 C18 1.441(17) . ?
C17 Zr1 2.502(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.40(2) . ?
C18 Zr1 2.539(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(18) . ?
C19 Zr1 2.546(12) . ?
C19 H19 0.9500 . ?
C20 Zr1 2.470(11) . ?
C20 H20 0.9500 . ?
C21 Si1 1.889(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Si1 1.872(15) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.485(15) . ?
C23 Zr1 2.293(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.407(18) . ?
C24 C29 1.411(17) . ?
C25 C26 1.33(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.41(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.41(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(19) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.467(15) . ?
C30 Zr1 2.314(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.381(19) . ?
C31 C32 1.443(17) . ?
C32 C33 1.43(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.38(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C1A C8A 1.442(14) . ?
C1A C2A 1.457(17) . ?
C1A Si1A 1.904(12) . ?
C1A Zr1A 2.482(10) . ?
C2A C3A 1.377(19) . ?
C2A C10A 1.523(16) . ?
C2A Zr1A 2.529(12) . ?
C3A C9A 1.438(17) . ?
C3A C11A 1.498(17) . ?
C3A Zr1A 2.593(11) . ?
C4A C5A 1.41(2) . ?
C4A C9A 1.416(16) . ?
C4A C12A 1.520(19) . ?
C5A C6A 1.42(2) . ?
C5A C13A 1.510(18) . ?
C6A C7A 1.38(2) . ?
C6A C14A 1.526(17) . ?
C7A C8A 1.455(15) . ?
C7A C15A 1.49(2) . ?
C8A C9A 1.441(15) . ?
C8A Zr1A 2.588(10) . ?
C9A Zr1A 2.619(10) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C17A 1.402(18) . ?
C16A C20A 1.412(18) . ?
C16A Si1A 1.881(12) . ?
C16A Zr1A 2.452(12) . ?
C17A C18A 1.421(18) . ?
C17A Zr1A 2.496(11) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.394(18) . ?
C18A Zr1A 2.544(11) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.435(17) . ?
C19A Zr1A 2.546(12) . ?
C19A H19A 0.9500 . ?
C20A Zr1A 2.443(11) . ?
C20A H20A 0.9500 . ?
C21A Si1A 1.893(16) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A Si1A 1.871(17) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A C24A 1.487(16) . ?
C23A Zr1A 2.281(11) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C29A 1.389(16) . ?
C24A C25A 1.413(17) . ?
C25A C26A 1.377(18) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.41(2) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.40(2) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.373(19) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.480(16) . ?
C30A Zr1A 2.330(10) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C36A 1.407(16) . ?
C31A C32A 1.434(15) . ?
C32A C33A 1.413(17) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.31(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.39(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.409(18) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C8 105.9(9) . . ?
C2 C1 Si1 118.2(8) . . ?
C8 C1 Si1 131.5(8) . . ?
C2 C1 Zr1 74.6(6) . . ?
C8 C1 Zr1 77.8(6) . . ?
Si1 C1 Zr1 94.7(4) . . ?
C3 C2 C1 110.0(10) . . ?
C3 C2 C10 123.1(11) . . ?
C1 C2 C10 126.3(11) . . ?
C3 C2 Zr1 77.6(7) . . ?
C1 C2 Zr1 72.0(6) . . ?
C10 C2 Zr1 123.9(8) . . ?
C9 C3 C2 107.5(10) . . ?
C9 C3 C11 129.7(11) . . ?
C2 C3 C11 122.2(11) . . ?
C9 C3 Zr1 73.6(6) . . ?
C2 C3 Zr1 70.3(6) . . ?
C11 C3 Zr1 128.0(8) . . ?
C5 C4 C9 119.2(12) . . ?
C5 C4 C12 121.0(12) . . ?
C9 C4 C12 119.7(12) . . ?
C4 C5 C6 120.8(12) . . ?
C4 C5 C13 121.8(14) . . ?
C6 C5 C13 117.4(13) . . ?
C7 C6 C5 120.5(11) . . ?
C7 C6 C14 121.6(14) . . ?
C5 C6 C14 117.8(13) . . ?
C6 C7 C8 119.6(11) . . ?
C6 C7 C15 119.7(12) . . ?
C8 C7 C15 120.0(12) . . ?
C7 C8 C1 132.3(10) . . ?
C7 C8 C9 119.8(10) . . ?
C1 C8 C9 107.6(9) . . ?
C7 C8 Zr1 126.6(7) . . ?
C1 C8 Zr1 69.2(6) . . ?
C9 C8 Zr1 73.8(6) . . ?
C3 C9 C4 132.0(11) . . ?
C3 C9 C8 108.6(10) . . ?
C4 C9 C8 119.3(10) . . ?
C3 C9 Zr1 74.9(6) . . ?
C4 C9 Zr1 120.3(8) . . ?
C8 C9 Zr1 73.8(6) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C20 106.3(11) . . ?
C17 C16 Si1 121.6(9) . . ?
C20 C16 Si1 126.6(9) . . ?
C17 C16 Zr1 74.9(7) . . ?
C20 C16 Zr1 73.1(6) . . ?
Si1 C16 Zr1 96.7(5) . . ?
C16 C17 C18 109.0(11) . . ?
C16 C17 Zr1 72.0(6) . . ?
C18 C17 Zr1 74.8(7) . . ?
C16 C17 H17 125.5 . . ?
C18 C17 H17 125.5 . . ?
Zr1 C17 H17 119.4 . . ?
C19 C18 C17 107.2(11) . . ?
C19 C18 Zr1 74.3(7) . . ?
C17 C18 Zr1 72.0(6) . . ?
C19 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
Zr1 C18 H18 119.3 . . ?
C18 C19 C20 109.3(11) . . ?
C18 C19 Zr1 73.7(7) . . ?
C20 C19 Zr1 70.8(7) . . ?
C18 C19 H19 125.3 . . ?
C20 C19 H19 125.3 . . ?
Zr1 C19 H19 121.8 . . ?
C19 C20 C16 108.1(11) . . ?
C19 C20 Zr1 76.7(7) . . ?
C16 C20 Zr1 72.7(6) . . ?
C19 C20 H20 125.9 . . ?
C16 C20 H20 125.9 . . ?
Zr1 C20 H20 116.7 . . ?
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 . . ?
C24 C23 Zr1 127.0(7) . . ?
C24 C23 H23A 105.5 . . ?
Zr1 C23 H23A 105.5 . . ?
C24 C23 H23B 105.5 . . ?
Zr1 C23 H23B 105.5 . . ?
H23A C23 H23B 106.1 . . ?
C25 C24 C29 118.3(11) . . ?
C25 C24 C23 121.4(11) . . ?
C29 C24 C23 120.2(11) . . ?
C26 C25 C24 120.6(13) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 123.6(16) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C28 C27 C26 116.6(13) . . ?
C28 C27 H27 121.7 . . ?
C26 C27 H27 121.7 . . ?
C29 C28 C27 120.7(14) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 120.2(14) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C31 C30 Zr1 122.7(7) . . ?
C31 C30 H30A 106.7 . . ?
Zr1 C30 H30A 106.7 . . ?
C31 C30 H30B 106.7 . . ?
Zr1 C30 H30B 106.7 . . ?
H30A C30 H30B 106.6 . . ?
C36 C31 C32 116.7(12) . . ?
C36 C31 C30 124.3(11) . . ?
C32 C31 C30 119.0(12) . . ?
C33 C32 C31 118.5(13) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 121.3(14) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C35 C34 C33 119.4(13) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.7(14) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 123.2(13) . . ?
C31 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
C22 Si1 C16 114.8(7) . . ?
C22 Si1 C21 108.4(7) . . ?
C16 Si1 C21 104.1(6) . . ?
C22 Si1 C1 113.9(6) . . ?
C16 Si1 C1 96.8(5) . . ?
C21 Si1 C1 118.2(6) . . ?
C23 Zr1 C30 96.6(4) . . ?
C23 Zr1 C16 113.8(4) . . ?
C30 Zr1 C16 131.7(4) . . ?
C23 Zr1 C20 134.7(4) . . ?
C30 Zr1 C20 98.0(4) . . ?
C16 Zr1 C20 34.2(4) . . ?
C23 Zr1 C1 113.6(4) . . ?
C30 Zr1 C1 131.5(4) . . ?
C16 Zr1 C1 69.7(4) . . ?
C20 Zr1 C1 87.0(4) . . ?
C23 Zr1 C17 83.0(4) . . ?
C30 Zr1 C17 129.4(4) . . ?
C16 Zr1 C17 33.1(4) . . ?
C20 Zr1 C17 55.0(4) . . ?
C1 Zr1 C17 92.6(4) . . ?
C23 Zr1 C2 137.9(4) . . ?
C30 Zr1 C2 99.6(4) . . ?
C16 Zr1 C2 82.7(4) . . ?
C20 Zr1 C2 80.9(4) . . ?
C1 Zr1 C2 33.4(4) . . ?
C17 Zr1 C2 114.2(4) . . ?
C23 Zr1 C18 81.5(4) . . ?
C30 Zr1 C18 96.4(4) . . ?
C16 Zr1 C18 55.3(4) . . ?
C20 Zr1 C18 54.4(4) . . ?
C1 Zr1 C18 123.8(4) . . ?
C17 Zr1 C18 33.2(4) . . ?
C2 Zr1 C18 134.2(4) . . ?
C23 Zr1 C19 110.5(4) . . ?
C30 Zr1 C19 80.1(4) . . ?
C16 Zr1 C19 55.0(4) . . ?
C20 Zr1 C19 32.5(4) . . ?
C1 Zr1 C19 119.1(4) . . ?
C17 Zr1 C19 53.9(4) . . ?
C2 Zr1 C19 110.5(4) . . ?
C18 Zr1 C19 32.0(4) . . ?
C23 Zr1 C8 85.4(4) . . ?
C30 Zr1 C8 124.0(4) . . ?
C16 Zr1 C8 96.2(4) . . ?
C20 Zr1 C8 119.6(4) . . ?
C1 Zr1 C8 33.0(3) . . ?
C17 Zr1 C8 106.5(4) . . ?
C2 Zr1 C8 53.5(4) . . ?
C18 Zr1 C8 138.7(4) . . ?
C19 Zr1 C8 150.5(4) . . ?
C23 Zr1 C9 88.0(4) . . ?
C30 Zr1 C9 91.6(4) . . ?
C16 Zr1 C9 124.4(4) . . ?
C20 Zr1 C9 133.9(4) . . ?
C1 Zr1 C9 54.7(3) . . ?
C17 Zr1 C9 138.7(4) . . ?
C2 Zr1 C9 53.0(4) . . ?
C18 Zr1 C9 167.5(4) . . ?
C19 Zr1 C9 160.3(4) . . ?
C8 Zr1 C9 32.4(3) . . ?
C23 Zr1 C3 117.6(4) . . ?
C30 Zr1 C3 78.2(4) . . ?
C16 Zr1 C3 114.8(4) . . ?
C20 Zr1 C3 107.3(4) . . ?
C1 Zr1 C3 54.6(3) . . ?
C17 Zr1 C3 145.5(4) . . ?
C2 Zr1 C3 32.1(4) . . ?
C18 Zr1 C3 160.5(4) . . ?
C19 Zr1 C3 128.8(4) . . ?
C8 Zr1 C3 53.0(3) . . ?
C9 Zr1 C3 31.5(3) . . ?
C8A C1A C2A 104.2(10) . . ?
C8A C1A Si1A 133.2(8) . . ?
C2A C1A Si1A 119.0(8) . . ?
C8A C1A Zr1A 77.6(6) . . ?
C2A C1A Zr1A 74.9(6) . . ?
Si1A C1A Zr1A 96.1(4) . . ?
C3A C2A C1A 110.8(11) . . ?
C3A C2A C10A 123.6(12) . . ?
C1A C2A C10A 125.5(12) . . ?
C3A C2A Zr1A 77.0(7) . . ?
C1A C2A Zr1A 71.3(6) . . ?
C10A C2A Zr1A 122.0(8) . . ?
C2A C3A C9A 108.6(11) . . ?
C2A C3A C11A 123.7(12) . . ?
C9A C3A C11A 126.5(12) . . ?
C2A C3A Zr1A 71.8(7) . . ?
C9A C3A Zr1A 75.0(6) . . ?
C11A C3A Zr1A 128.8(8) . . ?
C5A C4A C9A 118.4(12) . . ?
C5A C4A C12A 121.1(13) . . ?
C9A C4A C12A 120.5(13) . . ?
C4A C5A C6A 120.7(12) . . ?
C4A C5A C13A 119.9(14) . . ?
C6A C5A C13A 119.3(14) . . ?
C7A C6A C5A 122.7(12) . . ?
C7A C6A C14A 119.0(14) . . ?
C5A C6A C14A 118.2(13) . . ?
C6A C7A C8A 117.4(12) . . ?
C6A C7A C15A 121.0(12) . . ?
C8A C7A C15A 120.8(12) . . ?
C9A C8A C1A 109.5(9) . . ?
C9A C8A C7A 119.5(10) . . ?
C1A C8A C7A 130.8(11) . . ?
C9A C8A Zr1A 75.1(6) . . ?
C1A C8A Zr1A 69.5(6) . . ?
C7A C8A Zr1A 125.4(7) . . ?
C4A C9A C3A 132.7(11) . . ?
C4A C9A C8A 120.8(10) . . ?
C3A C9A C8A 106.5(10) . . ?
C4A C9A Zr1A 120.6(7) . . ?
C3A C9A Zr1A 73.0(6) . . ?
C8A C9A Zr1A 72.8(6) . . ?
C2A C10A H10D 109.5 . . ?
C2A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C2A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C3A C11A H11D 109.5 . . ?
C3A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C3A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C4A C12A H12D 109.5 . . ?
C4A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C4A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C5A C13A H13D 109.5 . . ?
C5A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C5A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C6A C14A H14D 109.5 . . ?
C6A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C6A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C7A C15A H15D 109.5 . . ?
C7A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C7A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17A C16A C20A 107.0(11) . . ?
C17A C16A Si1A 120.4(9) . . ?
C20A C16A Si1A 127.7(10) . . ?
C17A C16A Zr1A 75.3(7) . . ?
C20A C16A Zr1A 72.9(7) . . ?
Si1A C16A Zr1A 97.7(5) . . ?
C16A C17A C18A 109.1(11) . . ?
C16A C17A Zr1A 71.8(7) . . ?
C18A C17A Zr1A 75.5(7) . . ?
C16A C17A H17A 125.4 . . ?
C18A C17A H17A 125.4 . . ?
Zr1A C17A H17A 119.0 . . ?
C19A C18A C17A 107.9(11) . . ?
C19A C18A Zr1A 74.2(7) . . ?
C17A C18A Zr1A 71.8(6) . . ?
C19A C18A H18A 126.0 . . ?
C17A C18A H18A 126.0 . . ?
Zr1A C18A H18A 119.8 . . ?
C18A C19A C20A 107.4(11) . . ?
C18A C19A Zr1A 74.0(7) . . ?
C20A C19A Zr1A 69.4(6) . . ?
C18A C19A H19A 126.3 . . ?
C20A C19A H19A 126.3 . . ?
Zr1A C19A H19A 122.1 . . ?
C16A C20A C19A 108.4(11) . . ?
C16A C20A Zr1A 73.6(7) . . ?
C19A C20A Zr1A 77.3(7) . . ?
C16A C20A H20A 125.8 . . ?
C19A C20A H20A 125.8 . . ?
Zr1A C20A H20A 115.5 . . ?
Si1A C21A H21D 109.5 . . ?
Si1A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
Si1A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
Si1A C22A H22D 109.5 . . ?
Si1A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
Si1A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24A C23A Zr1A 127.8(8) . . ?
C24A C23A H23C 105.4 . . ?
Zr1A C23A H23C 105.4 . . ?
C24A C23A H23D 105.4 . . ?
Zr1A C23A H23D 105.4 . . ?
H23C C23A H23D 106.0 . . ?
C29A C24A C25A 116.3(11) . . ?
C29A C24A C23A 122.8(11) . . ?
C25A C24A C23A 120.9(11) . . ?
C26A C25A C24A 122.2(12) . . ?
C26A C25A H25A 118.9 . . ?
C24A C25A H25A 118.9 . . ?
C25A C26A C27A 120.1(15) . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 118.1(13) . . ?
C28A C27A H27A 120.9 . . ?
C26A C27A H27A 120.9 . . ?
C29A C28A C27A 120.6(13) . . ?
C29A C28A H28A 119.7 . . ?
C27A C28A H28A 119.7 . . ?
C28A C29A C24A 122.6(13) . . ?
C28A C29A H29A 118.7 . . ?
C24A C29A H29A 118.7 . . ?
C31A C30A Zr1A 122.8(7) . . ?
C31A C30A H30C 106.6 . . ?
Zr1A C30A H30C 106.6 . . ?
C31A C30A H30D 106.6 . . ?
Zr1A C30A H30D 106.6 . . ?
H30C C30A H30D 106.6 . . ?
C36A C31A C32A 115.6(11) . . ?
C36A C31A C30A 122.6(10) . . ?
C32A C31A C30A 121.8(10) . . ?
C33A C32A C31A 119.7(11) . . ?
C33A C32A H32A 120.2 . . ?
C31A C32A H32A 120.2 . . ?
C34A C33A C32A 122.3(12) . . ?
C34A C33A H33A 118.8 . . ?
C32A C33A H33A 118.8 . . ?
C33A C34A C35A 121.4(13) . . ?
C33A C34A H34A 119.3 . . ?
C35A C34A H34A 119.3 . . ?
C34A C35A C36A 118.5(13) . . ?
C34A C35A H35A 120.7 . . ?
C36A C35A H35A 120.7 . . ?
C31A C36A C35A 122.4(12) . . ?
C31A C36A H36A 118.8 . . ?
C35A C36A H36A 118.8 . . ?
C22A Si1A C16A 115.2(7) . . ?
C22A Si1A C21A 107.6(9) . . ?
C16A Si1A C21A 104.8(7) . . ?
C22A Si1A C1A 113.6(7) . . ?
C16A Si1A C1A 95.4(5) . . ?
C21A Si1A C1A 119.8(7) . . ?
C23A Zr1A C30A 96.6(4) . . ?
C23A Zr1A C20A 134.9(4) . . ?
C30A Zr1A C20A 97.4(4) . . ?
C23A Zr1A C16A 115.4(4) . . ?
C30A Zr1A C16A 130.7(4) . . ?
C20A Zr1A C16A 33.5(4) . . ?
C23A Zr1A C1A 114.2(4) . . ?
C30A Zr1A C1A 131.3(4) . . ?
C20A Zr1A C1A 86.9(4) . . ?
C16A Zr1A C1A 69.1(4) . . ?
C23A Zr1A C17A 84.4(4) . . ?
C30A Zr1A C17A 130.5(4) . . ?
C20A Zr1A C17A 54.5(4) . . ?
C16A Zr1A C17A 32.9(4) . . ?
C1A Zr1A C17A 91.0(4) . . ?
C23A Zr1A C2A 137.3(4) . . ?
C30A Zr1A C2A 98.5(4) . . ?
C20A Zr1A C2A 82.1(4) . . ?
C16A Zr1A C2A 83.0(4) . . ?
C1A Zr1A C2A 33.8(4) . . ?
C17A Zr1A C2A 113.9(4) . . ?
C23A Zr1A C18A 81.2(4) . . ?
C30A Zr1A C18A 98.2(4) . . ?
C20A Zr1A C18A 54.4(4) . . ?
C16A Zr1A C18A 54.8(4) . . ?
C1A Zr1A C18A 122.1(4) . . ?
C17A Zr1A C18A 32.7(4) . . ?
C2A Zr1A C18A 134.9(4) . . ?
C23A Zr1A C19A 109.1(4) . . ?
C30A Zr1A C19A 80.2(4) . . ?
C20A Zr1A C19A 33.4(4) . . ?
C16A Zr1A C19A 55.0(4) . . ?
C1A Zr1A C19A 119.7(4) . . ?
C17A Zr1A C19A 53.7(4) . . ?
C2A Zr1A C19A 112.7(4) . . ?
C18A Zr1A C19A 31.8(4) . . ?
C23A Zr1A C8A 85.6(4) . . ?
C30A Zr1A C8A 124.6(4) . . ?
C20A Zr1A C8A 119.5(4) . . ?
C16A Zr1A C8A 95.7(4) . . ?
C1A Zr1A C8A 33.0(3) . . ?
C17A Zr1A C8A 104.9(4) . . ?
C2A Zr1A C8A 53.1(4) . . ?
C18A Zr1A C8A 136.4(4) . . ?
C19A Zr1A C8A 150.5(4) . . ?
C23A Zr1A C3A 116.8(4) . . ?
C30A Zr1A C3A 78.3(4) . . ?
C20A Zr1A C3A 108.0(4) . . ?
C16A Zr1A C3A 114.1(4) . . ?
C1A Zr1A C3A 54.7(4) . . ?
C17A Zr1A C3A 144.1(4) . . ?
C2A Zr1A C3A 31.2(4) . . ?
C18A Zr1A C3A 161.8(4) . . ?
C19A Zr1A C3A 130.8(4) . . ?
C8A Zr1A C3A 52.9(4) . . ?
C23A Zr1A C9A 87.0(4) . . ?
C30A Zr1A C9A 92.5(4) . . ?
C20A Zr1A C9A 134.7(4) . . ?
C16A Zr1A C9A 123.9(4) . . ?
C1A Zr1A C9A 54.9(4) . . ?
C17A Zr1A C9A 136.8(4) . . ?
C2A Zr1A C9A 52.7(4) . . ?
C18A Zr1A C9A 164.9(4) . . ?
C19A Zr1A C9A 162.9(4) . . ?
C8A Zr1A C9A 32.1(3) . . ?
C3A Zr1A C9A 32.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 3.2(12) . . . . ?
Si1 C1 C2 C3 -156.1(8) . . . . ?
Zr1 C1 C2 C3 -69.0(8) . . . . ?
C8 C1 C2 C10 -168.7(11) . . . . ?
Si1 C1 C2 C10 32.1(15) . . . . ?
Zr1 C1 C2 C10 119.2(11) . . . . ?
C8 C1 C2 Zr1 72.1(7) . . . . ?
Si1 C1 C2 Zr1 -87.1(7) . . . . ?
C1 C2 C3 C9 0.6(13) . . . . ?
C10 C2 C3 C9 172.8(11) . . . . ?
Zr1 C2 C3 C9 -64.7(8) . . . . ?
C1 C2 C3 C11 -171.5(10) . . . . ?
C10 C2 C3 C11 0.6(18) . . . . ?
Zr1 C2 C3 C11 123.2(11) . . . . ?
C1 C2 C3 Zr1 65.3(8) . . . . ?
C10 C2 C3 Zr1 -122.5(11) . . . . ?
C9 C4 C5 C6 -5.5(18) . . . . ?
C12 C4 C5 C6 173.3(12) . . . . ?
C9 C4 C5 C13 177.5(13) . . . . ?
C12 C4 C5 C13 -4(2) . . . . ?
C4 C5 C6 C7 3.7(18) . . . . ?
C13 C5 C6 C7 -179.2(12) . . . . ?
C4 C5 C6 C14 -174.4(13) . . . . ?
C13 C5 C6 C14 2.7(19) . . . . ?
C5 C6 C7 C8 3.8(17) . . . . ?
C14 C6 C7 C8 -178.2(12) . . . . ?
C5 C6 C7 C15 -167.2(11) . . . . ?
C14 C6 C7 C15 10.9(19) . . . . ?
C6 C7 C8 C1 176.9(12) . . . . ?
C15 C7 C8 C1 -12.2(19) . . . . ?
C6 C7 C8 C9 -9.1(16) . . . . ?
C15 C7 C8 C9 161.8(11) . . . . ?
C6 C7 C8 Zr1 82.3(13) . . . . ?
C15 C7 C8 Zr1 -106.8(11) . . . . ?
C2 C1 C8 C7 169.0(12) . . . . ?
Si1 C1 C8 C7 -35.7(18) . . . . ?
Zr1 C1 C8 C7 -121.2(12) . . . . ?
C2 C1 C8 C9 -5.6(12) . . . . ?
Si1 C1 C8 C9 149.7(9) . . . . ?
Zr1 C1 C8 C9 64.3(8) . . . . ?
C2 C1 C8 Zr1 -69.9(7) . . . . ?
Si1 C1 C8 Zr1 85.4(9) . . . . ?
C2 C3 C9 C4 180.0(12) . . . . ?
C11 C3 C9 C4 -9(2) . . . . ?
Zr1 C3 C9 C4 117.4(13) . . . . ?
C2 C3 C9 C8 -4.2(13) . . . . ?
C11 C3 C9 C8 167.2(11) . . . . ?
Zr1 C3 C9 C8 -66.7(7) . . . . ?
C2 C3 C9 Zr1 62.6(8) . . . . ?
C11 C3 C9 Zr1 -126.1(12) . . . . ?
C5 C4 C9 C3 175.6(12) . . . . ?
C12 C4 C9 C3 -3(2) . . . . ?
C5 C4 C9 C8 0.1(17) . . . . ?
C12 C4 C9 C8 -178.7(11) . . . . ?
C5 C4 C9 Zr1 -87.5(13) . . . . ?
C12 C4 C9 Zr1 93.7(13) . . . . ?
C7 C8 C9 C3 -169.2(10) . . . . ?
C1 C8 C9 C3 6.2(12) . . . . ?
Zr1 C8 C9 C3 67.5(8) . . . . ?
C7 C8 C9 C4 7.2(16) . . . . ?
C1 C8 C9 C4 -177.4(10) . . . . ?
Zr1 C8 C9 C4 -116.1(10) . . . . ?
C7 C8 C9 Zr1 123.3(10) . . . . ?
C1 C8 C9 Zr1 -61.3(7) . . . . ?
C20 C16 C17 C18 0.6(13) . . . . ?
Si1 C16 C17 C18 -154.8(8) . . . . ?
Zr1 C16 C17 C18 -66.3(8) . . . . ?
C20 C16 C17 Zr1 66.8(7) . . . . ?
Si1 C16 C17 Zr1 -88.6(8) . . . . ?
C16 C17 C18 C19 -2.0(13) . . . . ?
Zr1 C17 C18 C19 -66.5(8) . . . . ?
C16 C17 C18 Zr1 64.5(8) . . . . ?
C17 C18 C19 C20 2.7(13) . . . . ?
Zr1 C18 C19 C20 -62.2(8) . . . . ?
C17 C18 C19 Zr1 65.0(8) . . . . ?
C18 C19 C20 C16 -2.4(13) . . . . ?
Zr1 C19 C20 C16 -66.5(8) . . . . ?
C18 C19 C20 Zr1 64.1(9) . . . . ?
C17 C16 C20 C19 1.1(13) . . . . ?
Si1 C16 C20 C19 154.9(9) . . . . ?
Zr1 C16 C20 C19 69.2(8) . . . . ?
C17 C16 C20 Zr1 -68.1(8) . . . . ?
Si1 C16 C20 Zr1 85.7(8) . . . . ?
Zr1 C23 C24 C25 -82.8(14) . . . . ?
Zr1 C23 C24 C29 98.8(14) . . . . ?
C29 C24 C25 C26 -1(2) . . . . ?
C23 C24 C25 C26 -179.6(13) . . . . ?
C24 C25 C26 C27 0(2) . . . . ?
C25 C26 C27 C28 1(3) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 C24 -1(3) . . . . ?
C25 C24 C29 C28 2(2) . . . . ?
C23 C24 C29 C28 -180.0(14) . . . . ?
Zr1 C30 C31 C36 93.4(13) . . . . ?
Zr1 C30 C31 C32 -87.1(12) . . . . ?
C36 C31 C32 C33 -3.2(18) . . . . ?
C30 C31 C32 C33 177.2(11) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C35 4(2) . . . . ?
C33 C34 C35 C36 -5(2) . . . . ?
C32 C31 C36 C35 2.5(18) . . . . ?
C30 C31 C36 C35 -178.0(12) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
C17 C16 Si1 C22 -151.1(10) . . . . ?
C20 C16 Si1 C22 58.7(12) . . . . ?
Zr1 C16 Si1 C22 132.6(6) . . . . ?
C17 C16 Si1 C21 -32.8(11) . . . . ?
C20 C16 Si1 C21 177.0(10) . . . . ?
Zr1 C16 Si1 C21 -109.1(5) . . . . ?
C17 C16 Si1 C1 88.6(10) . . . . ?
C20 C16 Si1 C1 -61.6(11) . . . . ?
Zr1 C16 Si1 C1 12.2(5) . . . . ?
C8A C1A C2A C3A 5.1(12) . . . . ?
Si1A C1A C2A C3A -156.2(8) . . . . ?
Zr1A C1A C2A C3A -67.5(8) . . . . ?
C8A C1A C2A C10A -170.8(10) . . . . ?
Si1A C1A C2A C10A 27.9(15) . . . . ?
Zr1A C1A C2A C10A 116.5(11) . . . . ?
C8A C1A C2A Zr1A 72.6(7) . . . . ?
Si1A C1A C2A Zr1A -88.6(7) . . . . ?
C1A C2A C3A C9A -2.5(13) . . . . ?
C10A C2A C3A C9A 173.5(10) . . . . ?
Zr1A C2A C3A C9A -66.5(7) . . . . ?
C1A C2A C3A C11A -171.0(10) . . . . ?
C10A C2A C3A C11A 5.0(18) . . . . ?
Zr1A C2A C3A C11A 125.0(11) . . . . ?
C1A C2A C3A Zr1A 64.0(8) . . . . ?
C10A C2A C3A Zr1A -120.0(11) . . . . ?
C9A C4A C5A C6A -2.5(17) . . . . ?
C12A C4A C5A C6A 176.4(12) . . . . ?
C9A C4A C5A C13A 179.0(12) . . . . ?
C12A C4A C5A C13A -2.1(19) . . . . ?
C4A C5A C6A C7A 0.8(18) . . . . ?
C13A C5A C6A C7A 179.2(12) . . . . ?
C4A C5A C6A C14A -176.2(11) . . . . ?
C13A C5A C6A C14A 2.3(18) . . . . ?
C5A C6A C7A C8A 4.6(17) . . . . ?
C14A C6A C7A C8A -178.5(11) . . . . ?
C5A C6A C7A C15A -165.1(12) . . . . ?
C14A C6A C7A C15A 11.9(18) . . . . ?
C2A C1A C8A C9A -5.7(11) . . . . ?
Si1A C1A C8A C9A 151.6(9) . . . . ?
Zr1A C1A C8A C9A 64.9(7) . . . . ?
C2A C1A C8A C7A 169.8(11) . . . . ?
Si1A C1A C8A C7A -32.8(18) . . . . ?
Zr1A C1A C8A C7A -119.5(11) . . . . ?
C2A C1A C8A Zr1A -70.6(7) . . . . ?
Si1A C1A C8A Zr1A 86.7(9) . . . . ?
C6A C7A C8A C9A -8.2(15) . . . . ?
C15A C7A C8A C9A 161.5(11) . . . . ?
C6A C7A C8A C1A 176.7(11) . . . . ?
C15A C7A C8A C1A -13.7(18) . . . . ?
C6A C7A C8A Zr1A 84.1(12) . . . . ?
C15A C7A C8A Zr1A -106.2(11) . . . . ?
C5A C4A C9A C3A 176.7(11) . . . . ?
C12A C4A C9A C3A -2.2(19) . . . . ?
C5A C4A C9A C8A -1.3(16) . . . . ?
C12A C4A C9A C8A 179.9(11) . . . . ?
C5A C4A C9A Zr1A -88.6(12) . . . . ?
C12A C4A C9A Zr1A 92.6(13) . . . . ?
C2A C3A C9A C4A -179.3(11) . . . . ?
C11A C3A C9A C4A -11.2(19) . . . . ?
Zr1A C3A C9A C4A 116.3(12) . . . . ?
C2A C3A C9A C8A -1.1(12) . . . . ?
C11A C3A C9A C8A 167.0(11) . . . . ?
Zr1A C3A C9A C8A -65.6(7) . . . . ?
C2A C3A C9A Zr1A 64.5(8) . . . . ?
C11A C3A C9A Zr1A -127.4(12) . . . . ?
C1A C8A C9A C4A -177.2(10) . . . . ?
C7A C8A C9A C4A 6.7(15) . . . . ?
Zr1A C8A C9A C4A -115.9(10) . . . . ?
C1A C8A C9A C3A 4.4(12) . . . . ?
C7A C8A C9A C3A -171.7(9) . . . . ?
Zr1A C8A C9A C3A 65.7(7) . . . . ?
C1A C8A C9A Zr1A -61.3(7) . . . . ?
C7A C8A C9A Zr1A 122.5(9) . . . . ?
C20A C16A C17A C18A -0.3(13) . . . . ?
Si1A C16A C17A C18A -157.2(9) . . . . ?
Zr1A C16A C17A C18A -66.8(8) . . . . ?
C20A C16A C17A Zr1A 66.5(8) . . . . ?
Si1A C16A C17A Zr1A -90.4(8) . . . . ?
C16A C17A C18A C19A -1.5(13) . . . . ?
Zr1A C17A C18A C19A -66.0(8) . . . . ?
C16A C17A C18A Zr1A 64.5(8) . . . . ?
C17A C18A C19A C20A 2.7(13) . . . . ?
Zr1A C18A C19A C20A -61.7(8) . . . . ?
C17A C18A C19A Zr1A 64.3(8) . . . . ?
C17A C16A C20A C19A 2.0(13) . . . . ?
Si1A C16A C20A C19A 156.7(9) . . . . ?
Zr1A C16A C20A C19A 70.1(8) . . . . ?
C17A C16A C20A Zr1A -68.2(8) . . . . ?
Si1A C16A C20A Zr1A 86.5(9) . . . . ?
C18A C19A C20A C16A -2.9(13) . . . . ?
Zr1A C19A C20A C16A -67.6(8) . . . . ?
C18A C19A C20A Zr1A 64.7(9) . . . . ?
Zr1A C23A C24A C29A 99.7(13) . . . . ?
Zr1A C23A C24A C25A -81.2(13) . . . . ?
C29A C24A C25A C26A 1.1(18) . . . . ?
C23A C24A C25A C26A -178.0(11) . . . . ?
C24A C25A C26A C27A 0(2) . . . . ?
C25A C26A C27A C28A -1(2) . . . . ?
C26A C27A C28A C29A 1(2) . . . . ?
C27A C28A C29A C24A -1(2) . . . . ?
C25A C24A C29A C28A -0.6(18) . . . . ?
C23A C24A C29A C28A 178.5(12) . . . . ?
Zr1A C30A C31A C36A 96.2(12) . . . . ?
Zr1A C30A C31A C32A -86.4(13) . . . . ?
C36A C31A C32A C33A -3.2(17) . . . . ?
C30A C31A C32A C33A 179.2(11) . . . . ?
C31A C32A C33A C34A 3(2) . . . . ?
C32A C33A C34A C35A -2(2) . . . . ?
C33A C34A C35A C36A 2(2) . . . . ?
C32A C31A C36A C35A 3.4(18) . . . . ?
C30A C31A C36A C35A -179.0(11) . . . . ?
C34A C35A C36A C31A -2.9(19) . . . . ?
C17A C16A Si1A C22A -152.4(11) . . . . ?
C20A C16A Si1A C22A 55.9(13) . . . . ?
Zr1A C16A Si1A C22A 130.2(7) . . . . ?
C17A C16A Si1A C21A -34.3(12) . . . . ?
C20A C16A Si1A C21A 174.0(11) . . . . ?
Zr1A C16A Si1A C21A -111.7(7) . . . . ?
C17A C16A Si1A C1A 88.4(10) . . . . ?
C20A C16A Si1A C1A -63.3(11) . . . . ?
Zr1A C16A Si1A C1A 11.0(5) . . . . ?

_refine_diff_density_max         13.467
_refine_diff_density_min         -2.221
_refine_diff_density_rms         0.359

_shelxl_version_number           2014-3

