 
data_s92 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          'C22 H44 Si4 Zr' 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C22 H44 Si4 Zr' 
_chemical_formula_weight          512.15 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n
_symmetry_space_group_name_hall   '-P 2yn'
 
loop_ 
 _symmetry_equiv_pos_as_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                    12.075(6) 
_cell_length_b                    15.420(2) 
_cell_length_c                    15.571(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  99.36(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2860.8(16) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        unk 
_exptl_crystal_colour             unk
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.189 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1088 
_exptl_absorpt_coefficient_mu     0.558 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71069 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             13237 
_diffrn_reflns_av_R_equivalents   0.0576 
_diffrn_reflns_av_sigmaI/netI     0.2916 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_full  30.07
_diffrn_reflns_theta_min          2.33 
_diffrn_reflns_theta_max          30.07
_diffrn_measured_fraction_theta_full 0.85
_diffrn_measured_fraction_theta_max  0.85
 
_reflns_number_total              7124 
_reflns_number_gt           2163 
_reflns_threshold_expression        >2sigma(I) 
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     
;SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)
;
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_refine_special_details 
; 
 Refinement on F² for ALL reflections except for 4 with very negative F² 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F², conventional R-factors R 
 are based on F, with F set to zero for negative F². The observed criterion 
 of F² > 2sigma(F²) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.002(0) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          7120 
_refine_ls_number_parameters      257 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1298 
_refine_ls_R_factor_gt           0.0539 
_refine_ls_wR_factor_all          0.1967 
_refine_ls_wR_factor_ref          0.1190 
_refine_ls_goodness_of_fit_all    0.487 
_refine_ls_goodness_of_fit_ref    0.530 
_refine_ls_restrained_S_all       0.494 
_refine_ls_restrained_S_obs       0.530 
_refine_ls_shift/su_max          -0.005 
_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Zr1 Zr 0.08870(5) 0.06994(4) 0.06890(4) 0.0436(2) Uani 1 d . . 
Si1 Si 0.2289(2) 0.26364(12) -0.0642(2) 0.0657(6) Uani 1 d . . 
Si2 Si 0.40238(14) -0.00354(12) 0.17381(13) 0.0511(4) Uani 1 d . . 
Si3 Si 0.0222(2) -0.00387(12) 0.30306(13) 0.0533(4) Uani 1 d . . 
Si4 Si -0.1477(2) 0.25953(11) 0.04631(13) 0.0506(4) Uani 1 d . . 
C1 C 0.1764(8) 0.3563(4) -0.0063(6) 0.092(3) Uani 1 d . . 
H1A H 0.0966(11) 0.3513(23) -0.0094(36) 0.138 Uiso 1 calc R . 
H1B H 0.1936(48) 0.4097(5) -0.0330(27) 0.138 Uiso 1 calc R . 
H1C H 0.2118(40) 0.3559(24) 0.0536(12) 0.138 Uiso 1 calc R . 
C2 C 0.1503(9) 0.2611(5) -0.1759(6) 0.108(4) Uani 1 d . . 
H2A H 0.1593(52) 0.3154(19) -0.2041(17) 0.162 Uiso 1 calc R . 
H2B H 0.0722(12) 0.2514(46) -0.1741(6) 0.162 Uiso 1 calc R . 
H2C H 0.1785(41) 0.2150(31) -0.2078(15) 0.162 Uiso 1 calc R . 
C3 C 0.3803(8) 0.2783(7) -0.0659(10) 0.162(7) Uani 1 d . . 
H3A H 0.4024(22) 0.3356(28) -0.0462(70) 0.242 Uiso 1 calc R . 
H3B H 0.3949(16) 0.2704(71) -0.1242(17) 0.242 Uiso 1 calc R . 
H3C H 0.4221(9) 0.2363(50) -0.0282(58) 0.242 Uiso 1 calc R . 
C4 C 0.2203(5) 0.1559(4) -0.0101(4) 0.051(2) Uani 1 d . . 
C5 C 0.2052(5) 0.0748(4) -0.0520(4) 0.0465(13) Uani 1 d . . 
H5 H 0.1709(5) 0.0661(4) -0.1093(4) 0.056 Uiso 1 calc R . 
C6 C 0.2489(5) 0.0101(3) 0.0047(4) 0.0415(12) Uani 1 d . . 
H6 H 0.2457(5) -0.0489(3) -0.0079(4) 0.050 Uiso 1 calc R . 
C7 C 0.2995(5) 0.0471(4) 0.0856(4) 0.0433(13) Uani 1 d . . 
C8 C 0.2800(5) 0.1377(4) 0.0749(4) 0.0477(14) Uani 1 d . . 
H8 H 0.3029(5) 0.1793(4) 0.1173(4) 0.057 Uiso 1 calc R . 
C9 C 0.5431(6) 0.0225(6) 0.1486(7) 0.101(3) Uani 1 d . . 
H9A H 0.5505(22) -0.0013(39) 0.0928(21) 0.151 Uiso 1 calc R . 
H9B H 0.5995(6) -0.0020(39) 0.1925(25) 0.151 Uiso 1 calc R . 
H9C H 0.5523(23) 0.0843(6) 0.1474(45) 0.151 Uiso 1 calc R . 
C10 C 0.3889(7) -0.1237(4) 0.1742(6) 0.078(2) Uani 1 d . . 
H10A H 0.3190(24) -0.1393(4) 0.1919(36) 0.118 Uiso 1 calc R . 
H10B H 0.4499(29) -0.1480(5) 0.2141(29) 0.118 Uiso 1 calc R . 
H10C H 0.3907(49) -0.1457(5) 0.1168(10) 0.118 Uiso 1 calc R . 
C11 C 0.3901(7) 0.0423(6) 0.2806(5) 0.084(3) Uani 1 d . . 
H11A H 0.4498(28) 0.0206(29) 0.3235(8) 0.127 Uiso 1 calc R . 
H11B H 0.3192(21) 0.0260(30) 0.2962(17) 0.127 Uiso 1 calc R . 
H11C H 0.3948(46) 0.1044(6) 0.2781(11) 0.127 Uiso 1 calc R . 
C12 C 0.0837(8) -0.1109(4) 0.2813(6) 0.084(3) Uani 1 d . . 
H12A H 0.0712(44) -0.1514(11) 0.3255(23) 0.126 Uiso 1 calc R . 
H12B H 0.1629(12) -0.1045(9) 0.2818(39) 0.126 Uiso 1 calc R . 
H12C H 0.0487(37) -0.1318(19) 0.2254(18) 0.126 Uiso 1 calc R . 
C13 C 0.1030(7) 0.0408(5) 0.4053(4) 0.071(2) Uani 1 d . . 
H13A H 0.1819(7) 0.0356(32) 0.4038(15) 0.107 Uiso 1 calc R . 
H13B H 0.0848(34) 0.0091(23) 0.4542(5) 0.107 Uiso 1 calc R . 
H13C H 0.0842(34) 0.1008(11) 0.4107(18) 0.107 Uiso 1 calc R . 
C14 C -0.1263(6) -0.0211(5) 0.3169(5) 0.074(2) Uani 1 d . . 
H14A H -0.1291(7) -0.0612(28) 0.3637(23) 0.112 Uiso 1 calc R . 
H14B H -0.1679(12) -0.0442(33) 0.2640(13) 0.112 Uiso 1 calc R . 
H14C H -0.1587(15) 0.0332(8) 0.3300(35) 0.112 Uiso 1 calc R . 
C15 C 0.0220(5) 0.0797(4) 0.2167(4) 0.0457(13) Uani 1 d . . 
C16 C -0.0688(5) 0.1070(4) 0.1544(4) 0.0450(13) Uani 1 d . . 
H16 H -0.1362(5) 0.0771(4) 0.1414(4) 0.054 Uiso 1 calc R . 
C17 C -0.0454(5) 0.1856(4) 0.1139(4) 0.0449(13) Uani 1 d . . 
C18 C 0.0658(5) 0.2084(4) 0.1533(4) 0.0478(14) Uani 1 d . . 
H18 H 0.1049(5) 0.2575(4) 0.1407(4) 0.057 Uiso 1 calc R . 
C19 C 0.1062(5) 0.1443(4) 0.2142(4) 0.052(2) Uani 1 d . . 
H19 H 0.1771(5) 0.1439(4) 0.2480(4) 0.063 Uiso 1 calc R . 
C20 C -0.2911(5) 0.2339(5) 0.0671(5) 0.069(2) Uani 1 d . . 
H20A H -0.3444(7) 0.2706(24) 0.0319(25) 0.103 Uiso 1 calc R . 
H20B H -0.2949(13) 0.2434(32) 0.1274(9) 0.103 Uiso 1 calc R . 
H20C H -0.3081(17) 0.1743(11) 0.0526(32) 0.103 Uiso 1 calc R . 
C21 C -0.1143(7) 0.3730(4) 0.0849(6) 0.087(3) Uani 1 d . . 
H21A H -0.1631(37) 0.4128(5) 0.0496(27) 0.131 Uiso 1 calc R . 
H21B H -0.0377(18) 0.3860(15) 0.0805(39) 0.131 Uiso 1 calc R . 
H21C H -0.1250(50) 0.3782(12) 0.1444(14) 0.131 Uiso 1 calc R . 
C22 C -0.1432(7) 0.2519(5) -0.0720(5) 0.077(2) Uani 1 d . . 
H22A H -0.1444(44) 0.1921(5) -0.0890(8) 0.116 Uiso 1 calc R . 
H22B H -0.0758(22) 0.2787(30) -0.0843(7) 0.116 Uiso 1 calc R . 
H22C H -0.2073(24) 0.2811(29) -0.1039(5) 0.116 Uiso 1 calc R . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Zr1 C6 2.494(6) . ? 
Zr1 C19 2.515(6) . ? 
Zr1 C8 2.523(6) . ? 
Zr1 C5 2.528(6) . ? 
Zr1 C4 2.537(7) . ? 
Zr1 C7 2.541(6) . ? 
Zr1 C18 2.546(5) . ? 
Zr1 C16 2.557(6) . ? 
Zr1 C15 2.563(6) . ? 
Zr1 C17 2.580(6) . ? 
Si1 C2 1.842(9) . ? 
Si1 C3 1.846(9) . ? 
Si1 C1 1.856(9) . ? 
Si1 C4 1.872(6) . ? 
Si2 C11 1.836(8) . ? 
Si2 C9 1.849(8) . ? 
Si2 C10 1.860(7) . ? 
Si2 C7 1.867(6) . ? 
Si3 C14 1.860(7) . ? 
Si3 C13 1.860(7) . ? 
Si3 C15 1.862(6) . ? 
Si3 C12 1.863(7) . ? 
Si4 C20 1.854(7) . ? 
Si4 C22 1.856(8) . ? 
Si4 C21 1.872(7) . ? 
Si4 C17 1.874(6) . ? 
C1 H1A 0.96 . ? 
C1 H1B 0.96 . ? 
C1 H1C 0.96 . ? 
C2 H2A 0.96 . ? 
C2 H2B 0.96 . ? 
C2 H2C 0.96 . ? 
C3 H3A 0.96 . ? 
C3 H3B 0.96 . ? 
C3 H3C 0.96 . ? 
C4 C5 1.410(8) . ? 
C4 C8 1.428(8) . ? 
C5 C6 1.378(7) . ? 
C5 H5 0.93 . ? 
C6 C7 1.427(7) . ? 
C6 H6 0.93 . ? 
C7 C8 1.422(7) . ? 
C8 H8 0.93 . ? 
C9 H9A 0.96 . ? 
C9 H9B 0.96 . ? 
C9 H9C 0.96 . ? 
C10 H10A 0.96 . ? 
C10 H10B 0.96 . ? 
C10 H10C 0.96 . ? 
C11 H11A 0.96 . ? 
C11 H11B 0.96 . ? 
C11 H11C 0.96 . ? 
C12 H12A 0.96 . ? 
C12 H12B 0.96 . ? 
C12 H12C 0.96 . ? 
C13 H13A 0.96 . ? 
C13 H13B 0.96 . ? 
C13 H13C 0.96 . ? 
C14 H14A 0.96 . ? 
C14 H14B 0.96 . ? 
C14 H14C 0.96 . ? 
C15 C16 1.405(8) . ? 
C15 C19 1.428(8) . ? 
C16 C17 1.415(8) . ? 
C16 H16 0.93 . ? 
C17 C18 1.427(8) . ? 
C18 C19 1.401(8) . ? 
C18 H18 0.93 . ? 
C19 H19 0.93 . ? 
C20 H20A 0.96 . ? 
C20 H20B 0.96 . ? 
C20 H20C 0.96 . ? 
C21 H21A 0.96 . ? 
C21 H21B 0.96 . ? 
C21 H21C 0.96 . ? 
C22 H22A 0.96 . ? 
C22 H22B 0.96 . ? 
C22 H22C 0.96 . ? 
 
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 
C6 Zr1 C19 124.9(2) . . ? 
C6 Zr1 C8 53.4(2) . . ? 
C19 Zr1 C8 80.5(2) . . ? 
C6 Zr1 C5 31.8(2) . . ? 
C19 Zr1 C5 132.9(2) . . ? 
C8 Zr1 C5 53.0(2) . . ? 
C6 Zr1 C4 53.9(2) . . ? 
C19 Zr1 C4 103.3(2) . . ? 
C8 Zr1 C4 32.8(2) . . ? 
C5 Zr1 C4 32.3(2) . . ? 
C6 Zr1 C7 32.9(2) . . ? 
C19 Zr1 C7 92.0(2) . . ? 
C8 Zr1 C7 32.6(2) . . ? 
C5 Zr1 C7 53.9(2) . . ? 
C4 Zr1 C7 54.9(2) . . ? 
C6 Zr1 C18 132.3(2) . . ? 
C19 Zr1 C18 32.1(2) . . ? 
C8 Zr1 C18 79.0(2) . . ? 
C5 Zr1 C18 118.7(2) . . ? 
C4 Zr1 C18 86.6(2) . . ? 
C7 Zr1 C18 104.7(2) . . ? 
C6 Zr1 C16 169.2(2) . . ? 
C19 Zr1 C16 52.4(2) . . ? 
C8 Zr1 C16 129.9(2) . . ? 
C5 Zr1 C16 158.8(2) . . ? 
C4 Zr1 C16 135.5(2) . . ? 
C7 Zr1 C16 142.7(2) . . ? 
C18 Zr1 C16 52.5(2) . . ? 
C6 Zr1 C15 139.4(2) . . ? 
C19 Zr1 C15 32.7(2) . . ? 
C8 Zr1 C15 111.2(2) . . ? 
C5 Zr1 C15 163.9(2) . . ? 
C4 Zr1 C15 135.9(2) . . ? 
C7 Zr1 C15 111.8(2) . . ? 
C18 Zr1 C15 53.9(2) . . ? 
C16 Zr1 C15 31.9(2) . . ? 
C6 Zr1 C17 157.8(2) . . ? 
C19 Zr1 C17 53.5(2) . . ? 
C8 Zr1 C17 108.3(2) . . ? 
C5 Zr1 C17 129.2(2) . . ? 
C4 Zr1 C17 103.9(2) . . ? 
C7 Zr1 C17 136.9(2) . . ? 
C18 Zr1 C17 32.3(2) . . ? 
C16 Zr1 C17 32.0(2) . . ? 
C15 Zr1 C17 54.1(2) . . ? 
C6 Zr1 Zr1 87.92(13) . 3 ? 
C19 Zr1 Zr1 141.5(2) . 3 ? 
C8 Zr1 Zr1 137.75(15) . 3 ? 
C5 Zr1 Zr1 85.48(13) . 3 ? 
C4 Zr1 Zr1 113.11(15) . 3 ? 
C7 Zr1 Zr1 118.60(13) . 3 ? 
C18 Zr1 Zr1 136.33(13) . 3 ? 
C16 Zr1 Zr1 91.38(14) . 3 ? 
C15 Zr1 Zr1 109.57(13) . 3 ? 
C17 Zr1 Zr1 104.04(13) . 3 ? 
C2 Si1 C3 110.4(6) . . ? 
C2 Si1 C1 108.1(4) . . ? 
C3 Si1 C1 109.3(5) . . ? 
C2 Si1 C4 110.4(3) . . ? 
C3 Si1 C4 104.0(4) . . ? 
C1 Si1 C4 114.6(4) . . ? 
C11 Si2 C9 108.7(4) . . ? 
C11 Si2 C10 111.1(4) . . ? 
C9 Si2 C10 107.5(4) . . ? 
C11 Si2 C7 111.3(3) . . ? 
C9 Si2 C7 106.1(4) . . ? 
C10 Si2 C7 111.8(3) . . ? 
C14 Si3 C13 109.6(4) . . ? 
C14 Si3 C15 107.1(3) . . ? 
C13 Si3 C15 107.5(3) . . ? 
C14 Si3 C12 108.4(4) . . ? 
C13 Si3 C12 108.3(4) . . ? 
C15 Si3 C12 115.8(3) . . ? 
C20 Si4 C22 109.8(4) . . ? 
C20 Si4 C21 107.6(4) . . ? 
C22 Si4 C21 109.8(4) . . ? 
C20 Si4 C17 108.8(3) . . ? 
C22 Si4 C17 113.3(3) . . ? 
C21 Si4 C17 107.5(3) . . ? 
Si1 C1 H1A 109.5(3) . . ? 
Si1 C1 H1B 109.5(3) . . ? 
H1A C1 H1B 109.5 . . ? 
Si1 C1 H1C 109.5(3) . . ? 
H1A C1 H1C 109.5 . . ? 
H1B C1 H1C 109.5 . . ? 
Si1 C2 H2A 109.5(3) . . ? 
Si1 C2 H2B 109.5(4) . . ? 
H2A C2 H2B 109.5 . . ? 
Si1 C2 H2C 109.5(3) . . ? 
H2A C2 H2C 109.5 . . ? 
H2B C2 H2C 109.5 . . ? 
Si1 C3 H3A 109.5(4) . . ? 
Si1 C3 H3B 109.5(5) . . ? 
H3A C3 H3B 109.5 . . ? 
Si1 C3 H3C 109.5(3) . . ? 
H3A C3 H3C 109.5 . . ? 
H3B C3 H3C 109.5 . . ? 
C5 C4 C8 105.2(5) . . ? 
C5 C4 Si1 126.3(5) . . ? 
C8 C4 Si1 122.3(4) . . ? 
C5 C4 Zr1 73.5(3) . . ? 
C8 C4 Zr1 73.1(4) . . ? 
Si1 C4 Zr1 140.0(3) . . ? 
C6 C5 C4 109.8(5) . . ? 
C6 C5 Zr1 72.7(3) . . ? 
C4 C5 Zr1 74.2(4) . . ? 
C6 C5 H5 125.1(3) . . ? 
C4 C5 H5 125.1(4) . . ? 
Zr1 C5 H5 119.67(14) . . ? 
C5 C6 C7 109.9(5) . . ? 
C5 C6 Zr1 75.4(3) . . ? 
C7 C6 Zr1 75.4(3) . . ? 
C5 C6 H6 125.0(3) . . ? 
C7 C6 H6 125.0(3) . . ? 
Zr1 C6 H6 116.05(13) . . ? 
C8 C7 C6 104.5(5) . . ? 
C8 C7 Si2 125.1(4) . . ? 
C6 C7 Si2 128.4(4) . . ? 
C8 C7 Zr1 73.0(3) . . ? 
C6 C7 Zr1 71.7(3) . . ? 
Si2 C7 Zr1 132.0(3) . . ? 
C7 C8 C4 110.5(5) . . ? 
C7 C8 Zr1 74.4(3) . . ? 
C4 C8 Zr1 74.1(3) . . ? 
C7 C8 H8 124.7(4) . . ? 
C4 C8 H8 124.7(3) . . ? 
Zr1 C8 H8 118.46(15) . . ? 
Si2 C9 H9A 109.5(3) . . ? 
Si2 C9 H9B 109.5(3) . . ? 
H9A C9 H9B 109.5 . . ? 
Si2 C9 H9C 109.5(3) . . ? 
H9A C9 H9C 109.5 . . ? 
H9B C9 H9C 109.5 . . ? 
Si2 C10 H10A 109.5(3) . . ? 
Si2 C10 H10B 109.5(2) . . ? 
H10A C10 H10B 109.5 . . ? 
Si2 C10 H10C 109.5(3) . . ? 
H10A C10 H10C 109.5 . . ? 
H10B C10 H10C 109.5 . . ? 
Si2 C11 H11A 109.5(2) . . ? 
Si2 C11 H11B 109.5(3) . . ? 
H11A C11 H11B 109.5 . . ? 
Si2 C11 H11C 109.5(3) . . ? 
H11A C11 H11C 109.5 . . ? 
H11B C11 H11C 109.5 . . ? 
Si3 C12 H12A 109.5(3) . . ? 
Si3 C12 H12B 109.5(3) . . ? 
H12A C12 H12B 109.5 . . ? 
Si3 C12 H12C 109.5(3) . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
Si3 C13 H13A 109.5(3) . . ? 
Si3 C13 H13B 109.5(3) . . ? 
H13A C13 H13B 109.5 . . ? 
Si3 C13 H13C 109.5(2) . . ? 
H13A C13 H13C 109.5 . . ? 
H13B C13 H13C 109.5 . . ? 
Si3 C14 H14A 109.5(3) . . ? 
Si3 C14 H14B 109.5(3) . . ? 
H14A C14 H14B 109.5 . . ? 
Si3 C14 H14C 109.5(3) . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
C16 C15 C19 104.5(5) . . ? 
C16 C15 Si3 128.0(5) . . ? 
C19 C15 Si3 125.8(5) . . ? 
C16 C15 Zr1 73.8(3) . . ? 
C19 C15 Zr1 71.8(4) . . ? 
Si3 C15 Zr1 130.1(3) . . ? 
C15 C16 C17 112.0(5) . . ? 
C15 C16 Zr1 74.3(3) . . ? 
C17 C16 Zr1 74.9(3) . . ? 
C15 C16 H16 124.0(4) . . ? 
C17 C16 H16 124.0(3) . . ? 
Zr1 C16 H16 118.33(13) . . ? 
C16 C17 C18 105.2(5) . . ? 
C16 C17 Si4 127.6(5) . . ? 
C18 C17 Si4 125.4(4) . . ? 
C16 C17 Zr1 73.1(3) . . ? 
C18 C17 Zr1 72.5(3) . . ? 
Si4 C17 Zr1 130.8(3) . . ? 
C19 C18 C17 108.4(5) . . ? 
C19 C18 Zr1 72.7(3) . . ? 
C17 C18 Zr1 75.2(3) . . ? 
C19 C18 H18 125.8(3) . . ? 
C17 C18 H18 125.8(3) . . ? 
Zr1 C18 H18 118.22(15) . . ? 
C18 C19 C15 109.9(5) . . ? 
C18 C19 Zr1 75.1(3) . . ? 
C15 C19 Zr1 75.5(3) . . ? 
C18 C19 H19 125.1(3) . . ? 
C15 C19 H19 125.1(3) . . ? 
Zr1 C19 H19 116.15(14) . . ? 
Si4 C20 H20A 109.5(2) . . ? 
Si4 C20 H20B 109.5(3) . . ? 
H20A C20 H20B 109.5 . . ? 
Si4 C20 H20C 109.5(2) . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
Si4 C21 H21A 109.5(3) . . ? 
Si4 C21 H21B 109.5(3) . . ? 
H21A C21 H21B 109.5 . . ? 
Si4 C21 H21C 109.5(3) . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
Si4 C22 H22A 109.5(2) . . ? 
Si4 C22 H22B 109.5(3) . . ? 
H22A C22 H22B 109.5 . . ? 
Si4 C22 H22C 109.5(3) . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
 
_refine_diff_density_max    0.978 
_refine_diff_density_min   -0.870 
_refine_diff_density_rms    0.069 
