#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/38/4113884.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4113884
loop_
_publ_author_name
'Christopher A. Bradley'
'Emil Lobkovsky'
'Paul J. Chirik'
_publ_section_title
;
 Synthesis of a Zirconium Sandwich Complex and Crystallographic
 Characterization of Its Adduct with Tetrahydrofuran
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8110
_journal_page_last               8111
_journal_paper_doi               10.1021/ja035594v
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C37 H58 O2 Si4 Zr'
_chemical_formula_weight         732.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.191(3)
_cell_angle_beta                 97.918(3)
_cell_angle_gamma                104.530(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3208(15)
_cell_length_b                   11.4540(17)
_cell_length_c                   18.018(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2013.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26841
_diffrn_reflns_theta_full        32.46
_diffrn_reflns_theta_max         32.46
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.9206
_exptl_absorpt_correction_T_min  0.8498
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    isotropic
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         11761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.423
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+0.4881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                9849
_reflns_number_total             11761
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035594vsi20030411_101214.cif
_cod_data_source_block           cb27
_cod_original_formula_sum        'C32 H46 O2 Si4 Zr * (C5 H12) '
_cod_database_code               4113884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr1 Zr 0.769607(14) 0.413811(13) 0.251262(8) 0.01643(5) Uani 1 1 d .
Si1 Si 0.70892(5) 0.39811(4) 0.02668(3) 0.02271(10) Uani 1 1 d .
Si2 Si 0.58715(5) 0.67425(5) 0.29478(3) 0.02780(11) Uani 1 1 d .
Si3 Si 0.96539(5) 0.19879(5) 0.35357(3) 0.02601(10) Uani 1 1 d .
Si4 Si 0.43275(4) 0.13342(4) 0.17636(3) 0.02022(9) Uani 1 1 d .
O1 O 1.04230(15) 0.35432(16) 0.19337(10) 0.0443(4) Uani 1 1 d .
O2 O 0.98133(17) 0.58477(15) 0.40578(9) 0.0469(4) Uani 1 1 d .
C1 C 0.72952(16) 0.48068(15) 0.12574(9) 0.0202(3) Uani 1 1 d .
C2 C 0.85250(16) 0.57216(15) 0.16469(10) 0.0217(3) Uani 1 1 d .
C3 C 0.82259(17) 0.64102(15) 0.22884(10) 0.0227(3) Uani 1 1 d .
C4 C 0.68109(17) 0.59469(15) 0.23299(9) 0.0215(3) Uani 1 1 d .
C5 C 0.62624(16) 0.50064(15) 0.16787(9) 0.0208(3) Uani 1 1 d .
H5 H 0.534(2) 0.4557(19) 0.1538(12) 0.026(5) Uiso 1 1 d .
C6 C 0.80771(15) 0.24294(14) 0.31821(9) 0.0193(3) Uani 1 1 d .
C7 C 0.71946(15) 0.19197(14) 0.24634(9) 0.0191(3) Uani 1 1 d .
H7 H 0.744(2) 0.1435(19) 0.2083(12) 0.025(5) Uiso 1 1 d .
C8 C 0.59136(15) 0.21957(14) 0.24410(9) 0.0179(3) Uani 1 1 d .
C9 C 0.59602(15) 0.28334(14) 0.31945(9) 0.0179(3) Uani 1 1 d .
C10 C 0.72673(15) 0.29689(14) 0.36433(9) 0.0193(3) Uani 1 1 d .
C11 C 0.9275(2) 0.74142(17) 0.27357(11) 0.0302(4) Uani 1 1 d .
H11 H 0.907(2) 0.789(2) 0.3169(12) 0.027(5) Uiso 1 1 d .
C12 C 1.0533(2) 0.76936(18) 0.25419(13) 0.0361(4) Uani 1 1 d .
H12 H 1.118(2) 0.834(2) 0.2819(13) 0.032(6) Uiso 1 1 d .
C13 C 1.0828(2) 0.69992(19) 0.19115(13) 0.0354(4) Uani 1 1 d .
H13 H 1.167(2) 0.722(2) 0.1787(13) 0.037(6) Uiso 1 1 d .
C14 C 0.98612(18) 0.60395(17) 0.14670(11) 0.0272(3) Uani 1 1 d .
H14 H 1.006(2) 0.559(2) 0.1070(13) 0.030(6) Uiso 1 1 d .
C15 C 0.75281(18) 0.35049(16) 0.44243(10) 0.0250(3) Uani 1 1 d .
H15 H 0.838(2) 0.3565(19) 0.4702(12) 0.027(5) Uiso 1 1 d .
C16 C 0.6514(2) 0.38417(18) 0.47373(10) 0.0288(4) Uani 1 1 d .
H16 H 0.669(3) 0.412(2) 0.5249(15) 0.046(7) Uiso 1 1 d .
C17 C 0.52221(18) 0.37026(17) 0.42940(10) 0.0277(4) Uani 1 1 d .
H17 H 0.453(2) 0.391(2) 0.4537(13) 0.030(6) Uiso 1 1 d .
C18 C 0.49473(16) 0.32264(16) 0.35343(10) 0.0227(3) Uani 1 1 d .
H18 H 0.411(2) 0.313(2) 0.3226(12) 0.027(5) Uiso 1 1 d .
C19 C 0.5261(2) 0.3241(2) -0.01363(13) 0.0345(4) Uani 1 1 d .
H19C H 0.480(3) 0.386(3) -0.0159(16) 0.052(8) Uiso 1 1 d .
H19B H 0.495(3) 0.264(3) 0.0106(19) 0.069(10) Uiso 1 1 d .
H19A H 0.514(3) 0.280(3) -0.061(2) 0.079(11) Uiso 1 1 d .
C20 C 0.7726(2) 0.5150(2) -0.03305(12) 0.0342(4) Uani 1 1 d .
H20C H 0.722(3) 0.569(3) -0.0358(17) 0.063(9) Uiso 1 1 d .
H20B H 0.862(3) 0.555(2) -0.0172(15) 0.048(7) Uiso 1 1 d .
H20A H 0.760(3) 0.478(3) -0.0822(16) 0.050(7) Uiso 1 1 d .
C21 C 0.8066(2) 0.28144(19) 0.02069(13) 0.0330(4) Uani 1 1 d .
H21B H 0.908(3) 0.324(2) 0.0442(14) 0.045(7) Uiso 1 1 d .
H21B H 0.776(2) 0.219(2) 0.0518(15) 0.042(7) Uiso 1 1 d .
H21A H 0.793(3) 0.242(3) -0.0313(16) 0.052(8) Uiso 1 1 d .
C22 C 0.4040(2) 0.5874(3) 0.27718(16) 0.0437(5) Uani 1 1 d .
H22C H 0.397(3) 0.517(3) 0.2929(17) 0.059(9) Uiso 1 1 d .
H22B H 0.360(3) 0.573(3) 0.222(2) 0.080(10) Uiso 1 1 d .
H22A H 0.364(3) 0.634(3) 0.3055(19) 0.075(10) Uiso 1 1 d .
C23 C 0.6034(3) 0.8286(2) 0.26695(17) 0.0476(6) Uani 1 1 d .
H23C H 0.693(3) 0.873(3) 0.2677(17) 0.060(9) Uiso 1 1 d .
H23B H 0.571(3) 0.885(3) 0.3021(19) 0.072(9) Uiso 1 1 d .
H23A H 0.558(3) 0.825(3) 0.2215(19) 0.063(9) Uiso 1 1 d .
C24 C 0.6612(3) 0.6941(2) 0.39712(12) 0.0392(5) Uani 1 1 d .
H24C H 0.609(3) 0.717(3) 0.4280(18) 0.067(9) Uiso 1 1 d .
H24B H 0.664(3) 0.620(3) 0.4147(16) 0.058(8) Uiso 1 1 d .
H24A H 0.752(3) 0.736(3) 0.4116(18) 0.066(9) Uiso 1 1 d .
C25 C 0.9278(3) 0.1062(3) 0.42989(18) 0.0493(6) Uani 1 1 d .
H25C H 0.927(3) 0.159(3) 0.4737(19) 0.065(9) Uiso 1 1 d .
H25B H 0.866(3) 0.043(3) 0.4132(19) 0.067(10) Uiso 1 1 d .
H25A H 0.999(3) 0.073(3) 0.4473(17) 0.060(8) Uiso 1 1 d .
C26 C 1.0049(2) 0.1007(2) 0.27386(15) 0.0403(5) Uani 1 1 d .
H26C H 1.026(3) 0.145(3) 0.2344(18) 0.062(9) Uiso 1 1 d .
H26B H 1.072(3) 0.071(3) 0.2906(17) 0.065(9) Uiso 1 1 d .
H26A H 0.927(3) 0.036(3) 0.2581(17) 0.060(9) Uiso 1 1 d .
C27 C 1.1156(2) 0.3316(2) 0.39388(15) 0.0404(5) Uani 1 1 d .
H27B H 1.098(3) 0.382(3) 0.4342(18) 0.060(9) Uiso 1 1 d .
H27A H 1.134(3) 0.380(3) 0.3571(18) 0.065(9) Uiso 1 1 d .
H27C H 1.191(3) 0.300(3) 0.4120(19) 0.077(10) Uiso 1 1 d .
C28 C 0.3337(2) 0.0180(2) 0.22631(14) 0.0351(4) Uani 1 1 d .
H28B H 0.253(3) -0.030(3) 0.1962(16) 0.058(8) Uiso 1 1 d .
H28A H 0.380(3) -0.034(3) 0.2417(17) 0.056(8) Uiso 1 1 d .
H28C H 0.312(3) 0.056(3) 0.2712(18) 0.063(9) Uiso 1 1 d .
C29 C 0.4814(2) 0.0496(2) 0.09397(12) 0.0350(4) Uani 1 1 d .
H29B H 0.526(3) -0.007(2) 0.1083(15) 0.050(8) Uiso 1 1 d .
H29A H 0.403(3) 0.013(3) 0.0586(17) 0.060(8) Uiso 1 1 d .
H29C H 0.541(3) 0.102(3) 0.0734(16) 0.051(8) Uiso 1 1 d .
C30 C 0.31988(19) 0.22988(19) 0.14632(12) 0.0304(4) Uani 1 1 d .
H30C H 0.310(3) 0.278(3) 0.1891(17) 0.058(8) Uiso 1 1 d .
H30B H 0.237(4) 0.181(3) 0.1229(19) 0.076(10) Uiso 1 1 d .
H30C H 0.358(3) 0.283(3) 0.1133(18) 0.066(9) Uiso 1 1 d .
C31 C 0.94824(18) 0.37502(17) 0.21266(11) 0.0277(4) Uani 1 1 d .
C32 C 0.90833(19) 0.52665(17) 0.35326(11) 0.0292(4) Uani 1 1 d .
C1S C 0.8431(5) -0.1148(4) 0.0838(2) 0.1037(15) Uani 1 1 d .
C2SB C 0.8998(7) -0.0175(5) 0.0426(4) 0.0617(16) Uani 0.50 1 d P
C2SA C 0.9483(6) -0.0939(6) 0.0435(4) 0.0660(17) Uani 0.50 1 d P
C3S C 1.0000 0.0000 0.0000 0.0895(18) Uani 1 2 d S
C4S C 1.2804(6) 1.0181(6) 0.4314(3) 0.1205(17) Uani 1 1 d .
C5S C 1.3350(6) 0.9127(4) 0.4293(3) 0.1011(13) Uani 1 1 d .
C6S C 1.4517(6) 0.9537(6) 0.5078(4) 0.138(2) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
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
C31 Zr1 C32 87.21(7) . .
C31 Zr1 C5 118.12(6) . .
C32 Zr1 C5 121.29(6) . .
C31 Zr1 C7 78.12(6) . .
C32 Zr1 C7 115.94(6) . .
C5 Zr1 C7 120.55(6) . .
C31 Zr1 C8 109.78(6) . .
C32 Zr1 C8 127.50(6) . .
C5 Zr1 C8 94.49(5) . .
C7 Zr1 C8 33.73(5) . .
C31 Zr1 C1 84.25(6) . .
C32 Zr1 C1 125.16(6) . .
C5 Zr1 C1 33.90(5) . .
C7 Zr1 C1 114.93(5) . .
C8 Zr1 C1 106.21(5) . .
C31 Zr1 C4 126.83(6) . .
C32 Zr1 C4 88.03(6) . .
C5 Zr1 C4 33.67(5) . .
C7 Zr1 C4 147.79(5) . .
C8 Zr1 C4 114.70(5) . .
C1 Zr1 C4 56.82(5) . .
C31 Zr1 C6 75.91(6) . .
C32 Zr1 C6 82.26(6) . .
C5 Zr1 C6 151.26(5) . .
C7 Zr1 C6 33.69(5) . .
C8 Zr1 C6 56.79(5) . .
C1 Zr1 C6 145.48(5) . .
C4 Zr1 C6 154.93(5) . .
C31 Zr1 C9 128.97(6) . .
C32 Zr1 C9 97.72(6) . .
C5 Zr1 C9 102.32(5) . .
C7 Zr1 C9 54.02(5) . .
C8 Zr1 C9 33.13(5) . .
C1 Zr1 C9 128.67(5) . .
C4 Zr1 C9 104.15(5) . .
C6 Zr1 C9 54.87(5) . .
C31 Zr1 C2 72.97(6) . .
C32 Zr1 C2 93.01(6) . .
C5 Zr1 C2 53.83(5) . .
C7 Zr1 C2 137.70(5) . .
C8 Zr1 C2 139.15(5) . .
C1 Zr1 C2 33.03(5) . .
C4 Zr1 C2 54.47(5) . .
C6 Zr1 C2 148.71(5) . .
C9 Zr1 C2 155.81(5) . .
C31 Zr1 C10 106.68(6) . .
C32 Zr1 C10 72.82(6) . .
C5 Zr1 C10 132.78(5) . .
C7 Zr1 C10 53.78(5) . .
C8 Zr1 C10 54.84(5) . .
C1 Zr1 C10 160.18(5) . .
C4 Zr1 C10 122.11(5) . .
C6 Zr1 C10 32.82(5) . .
C9 Zr1 C10 32.14(5) . .
C2 Zr1 C10 165.78(5) . .
C31 Zr1 C3 96.54(6) . .
C32 Zr1 C3 72.84(6) . .
C5 Zr1 C3 53.56(5) . .
C7 Zr1 C3 169.12(5) . .
C8 Zr1 C3 146.27(5) . .
C1 Zr1 C3 54.68(5) . .
C4 Zr1 C3 32.55(5) . .
C6 Zr1 C3 154.38(5) . .
C9 Zr1 C3 133.56(5) . .
C2 Zr1 C3 31.84(5) . .
C10 Zr1 C3 137.09(5) . .
C19 Si1 C21 109.63(10) . .
C19 Si1 C20 107.13(11) . .
C21 Si1 C20 108.92(10) . .
C19 Si1 C1 110.95(9) . .
C21 Si1 C1 112.63(9) . .
C20 Si1 C1 107.38(9) . .
C24 Si2 C22 110.34(12) . .
C24 Si2 C4 111.72(9) . .
C22 Si2 C4 109.88(10) . .
C24 Si2 C23 108.91(13) . .
C22 Si2 C23 109.28(14) . .
C4 Si2 C23 106.62(10) . .
C25 Si3 C27 108.03(14) . .
C25 Si3 C26 108.35(13) . .
C27 Si3 C26 110.13(12) . .
C25 Si3 C6 107.71(10) . .
C27 Si3 C6 113.93(9) . .
C26 Si3 C6 108.53(9) . .
C29 Si4 C28 107.92(11) . .
C29 Si4 C8 108.24(8) . .
C28 Si4 C8 107.12(9) . .
C29 Si4 C30 112.34(11) . .
C28 Si4 C30 106.76(10) . .
C8 Si4 C30 114.15(8) . .
C5 C1 C2 104.51(14) . .
C5 C1 Si1 128.79(12) . .
C2 C1 Si1 123.73(12) . .
C5 C1 Zr1 70.95(9) . .
C2 C1 Zr1 77.54(9) . .
Si1 C1 Zr1 131.35(8) . .
C14 C2 C3 119.69(16) . .
C14 C2 C1 131.02(16) . .
C3 C2 C1 109.21(14) . .
C14 C2 Zr1 124.82(12) . .
C3 C2 Zr1 74.77(9) . .
C1 C2 Zr1 69.43(9) . .
C2 C3 C11 119.11(16) . .
C2 C3 C4 109.04(15) . .
C11 C3 C4 131.77(16) . .
C2 C3 Zr1 73.40(9) . .
C11 C3 Zr1 125.81(12) . .
C4 C3 Zr1 69.45(9) . .
C5 C4 C3 105.26(14) . .
C5 C4 Si2 128.23(12) . .
C3 C4 Si2 124.39(13) . .
C5 C4 Zr1 70.55(9) . .
C3 C4 Zr1 78.00(9) . .
Si2 C4 Zr1 129.28(8) . .
C4 C5 C1 111.84(14) . .
C4 C5 Zr1 75.78(9) . .
C1 C5 Zr1 75.15(9) . .
C7 C6 C10 105.07(13) . .
C7 C6 Si3 125.21(12) . .
C10 C6 Si3 126.42(12) . .
C7 C6 Zr1 70.98(9) . .
C10 C6 Zr1 77.22(9) . .
Si3 C6 Zr1 132.46(8) . .
C8 C7 C6 111.62(14) . .
C8 C7 Zr1 74.35(9) . .
C6 C7 Zr1 75.34(9) . .
C7 C8 C9 105.35(13) . .
C7 C8 Si4 124.60(12) . .
C9 C8 Si4 125.06(11) . .
C7 C8 Zr1 71.92(9) . .
C9 C8 Zr1 77.30(9) . .
Si4 C8 Zr1 135.47(8) . .
C18 C9 C10 119.78(14) . .
C18 C9 C8 131.27(14) . .
C10 C9 C8 108.78(13) . .
C18 C9 Zr1 125.64(11) . .
C10 C9 Zr1 74.66(9) . .
C8 C9 Zr1 69.57(8) . .
C15 C10 C9 119.21(14) . .
C15 C10 C6 131.68(15) . .
C9 C10 C6 109.00(14) . .
C15 C10 Zr1 125.93(11) . .
C9 C10 Zr1 73.20(9) . .
C6 C10 Zr1 69.96(9) . .
C12 C11 C3 119.40(18) . .
C11 C12 C13 121.25(18) . .
C14 C13 C12 121.44(18) . .
C13 C14 C2 119.11(17) . .
C16 C15 C10 119.35(16) . .
C15 C16 C17 121.34(16) . .
C18 C17 C16 120.97(16) . .
C17 C18 C9 119.30(15) . .
O1 C31 Zr1 179.09(17) . .
O2 C32 Zr1 179.25(19) . .
C2SA C1S C2SB 46.1(4) . .
C2SA C2SB C3S 70.8(6) . .
C2SA C2SB C1S 63.0(6) . .
C3S C2SB C1S 133.7(4) . .
C2SB C2SA C1S 71.0(6) . .
C2SB C2SA C3S 62.6(6) . .
C1S C2SA C3S 133.5(5) . .
C2SB C3S C2SB 179.997(1) . 2_755
C2SB C3S C2SA 46.6(3) . .
C2SB C3S C2SA 133.4(3) 2_755 .
C2SB C3S C2SA 133.4(3) . 2_755
C2SB C3S C2SA 46.6(3) 2_755 2_755
C2SA C3S C2SA 179.997(2) . 2_755
C4S C5S C6S 101.2(4) . .
C6S C6S C5S 104.0(6) 2_876 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 C31 2.1833(18) .
Zr1 C32 2.2022(19) .
Zr1 C5 2.4364(16) .
Zr1 C7 2.4501(16) .
Zr1 C8 2.4819(16) .
Zr1 C1 2.4915(16) .
Zr1 C4 2.5046(16) .
Zr1 C6 2.5073(16) .
Zr1 C9 2.5837(15) .
Zr1 C2 2.5985(17) .
Zr1 C10 2.6027(16) .
Zr1 C3 2.6163(17) .
Si1 C19 1.864(2) .
Si1 C21 1.866(2) .
Si1 C20 1.870(2) .
Si1 C1 1.8702(17) .
Si2 C24 1.859(2) .
Si2 C22 1.864(3) .
Si2 C4 1.8698(17) .
Si2 C23 1.871(2) .
Si3 C25 1.863(3) .
Si3 C27 1.864(2) .
Si3 C26 1.865(2) .
Si3 C6 1.8757(16) .
Si4 C29 1.862(2) .
Si4 C28 1.864(2) .
Si4 C8 1.8657(16) .
Si4 C30 1.869(2) .
O1 C31 1.143(2) .
O2 C32 1.140(2) .
C1 C5 1.438(2) .
C1 C2 1.451(2) .
C2 C14 1.428(2) .
C2 C3 1.430(2) .
C3 C11 1.431(2) .
C3 C4 1.439(2) .
C4 C5 1.433(2) .
C6 C7 1.437(2) .
C6 C10 1.447(2) .
C7 C8 1.431(2) .
C8 C9 1.448(2) .
C9 C18 1.419(2) .
C9 C10 1.436(2) .
C10 C15 1.423(2) .
C11 C12 1.363(3) .
C12 C13 1.416(3) .
C13 C14 1.362(3) .
C15 C16 1.368(3) .
C16 C17 1.418(3) .
C17 C18 1.371(2) .
C1S C2SA 1.377(8) .
C1S C2SB 1.461(8) .
C2SB C2SA 1.113(8) .
C2SB C3S 1.361(8) .
C2SA C3S 1.447(8) .
C3S C2SB 1.361(8) 2_755
C3S C2SA 1.447(8) 2_755
C4S C5S 1.453(7) .
C5S C6S 1.660(8) .
C6S C6S 1.350(10) 2_876
