##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
Bis(η⁵-cyclopentadienyl)[rel-(1R,5S,7R,14S)-(1,3,5,7,9,11,14-
heptacyclopentyl-7,14-dihydroxytricyclo[7.3.3.0^15,11^]heptasiloxan-3-
yl)bis(pentafluorophenyl)borinato(2-)]zirconium
;
_chemical_name_common     ?
_chemical_formula_moiety     'C57 H73 B F10 O12 Si7 Zr'
_chemical_formula_sum     'C57 H73 B F10 O12 Si7 Zr'
_chemical_formula_iupac     '[Zr (C5 H5)2 (C47 H63 B F10 O12 Si7)]'
_chemical_formula_weight     1438.81
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     11.0484(17)
_cell_length_b     11.3415(18)
_cell_length_c     25.919(4)
_cell_angle_alpha     82.620(3)
_cell_angle_beta     86.414(3)
_cell_angle_gamma     82.697(3)
_cell_volume     3191.2(9)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     6719
_cell_measurement_theta_min     2.38
_cell_measurement_theta_max     27.33
_cell_measurement_temperature     100(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.20
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.497
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1488
_exptl_absorpt_coefficient_mu     0.392
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 An absorption correction was originally applied to the data.
However, better results were achieved by using the uncorrected data.
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker Apex CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     20985
_diffrn_reflns_av_R_equivalents     0.0922
_diffrn_reflns_av_sigmaI/netI     0.1420
_diffrn_reflns_theta_min     0.79
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.988
_diffrn_reflns_limit_h_min     -13
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -30
_diffrn_reflns_limit_l_max     30
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
Disordered atoms were refined isotropically.  Attempts to refine these atoms
anisotropically lead to unreasonable U values.
;
_reflns_number_total     11091
_reflns_number_gt     6812
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.1154
_refine_ls_R_factor_gt     0.0686
_refine_ls_wR_factor_gt     0.1382
_refine_ls_wR_factor_ref     0.1600
_refine_ls_goodness_of_fit_ref     0.927
_refine_ls_restrained_S_all     0.927
_refine_ls_number_reflns     11091
_refine_ls_number_parameters     780
_refine_ls_number_restraints     226
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0618P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.004
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.223
_refine_diff_density_min     -0.440
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'B' 'B' 0.0013 0.0007
                         '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'
    'F' 'F' 0.0171 0.0103
                         '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'
_computing_data_collection     'SMART (Bruker, 1997)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 1997)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1997)'
_computing_publication_material     'SHELXTL'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Zr 0.31339(5) 0.96024(5) 0.66048(2) 0.02733(18) Uani d . 1 . . Zr
    Si1 0.61660(14) 1.00626(13) 0.67096(6) 0.0221(4) Uani d . 1 . . Si
    Si2 0.47031(14) 0.67734(13) 0.65214(6) 0.0230(4) Uani d . 1 . . Si
    Si3 0.56896(14) 0.75043(13) 0.85126(6) 0.0222(4) Uani d . 1 . . Si
    Si4 0.71677(14) 0.77433(14) 0.62088(6) 0.0228(4) Uani d . 1 . . Si
    Si5 0.74279(14) 0.89382(13) 0.77628(6) 0.0209(4) Uani d . 1 . . Si
    Si6 0.57093(14) 0.58602(13) 0.76364(6) 0.0210(4) Uani d . 1 . . Si
    Si7 0.82578(14) 0.66166(13) 0.72598(6) 0.0220(4) Uani d . 1 . . Si
    F12 0.2716(3) 0.6640(3) 0.86607(13) 0.0439(9) Uani d . 1 . . F
    F13 0.0857(3) 0.5521(3) 0.90769(14) 0.0465(10) Uani d . 1 . . F
    F14 -0.0527(3) 0.6337(3) 0.98898(14) 0.0495(10) Uani d . 1 . . F
    F15 0.0001(3) 0.8284(3) 1.02922(13) 0.0478(10) Uani d . 1 . . F
    F16 0.1876(3) 0.9409(3) 0.98921(12) 0.0372(9) Uani d . 1 . . F
    F18 0.1662(3) 1.0774(3) 0.88195(13) 0.0408(9) Uani d . 1 . . F
    F19 0.1823(4) 1.2991(3) 0.90436(15) 0.0558(11) Uani d . 1 . . F
    F20 0.3844(4) 1.3481(4) 0.94693(17) 0.0756(14) Uani d . 1 . . F
    F21 0.5746(4) 1.1740(4) 0.96482(18) 0.0780(14) Uani d . 1 . . F
    F22 0.5626(3) 0.9530(3) 0.94123(15) 0.0520(10) Uani d . 1 . . F
    O1 0.4715(3) 1.0132(3) 0.67402(15) 0.0295(10) Uani d . 1 A . O
    O2 0.3750(3) 0.7950(3) 0.64700(15) 0.0304(10) Uani d . 1 A . O
    O3 0.4417(4) 0.8133(4) 0.87585(15) 0.0365(11) Uani d . 1 . . O
    O4 0.4931(3) 0.6372(3) 0.71351(14) 0.0275(9) Uani d . 1 A . O
    O5 0.5304(3) 0.6729(3) 0.80822(14) 0.0259(9) Uani d . 1 A . O
    O6 0.6457(4) 0.8535(3) 0.82311(14) 0.0294(10) Uani d . 1 A . O
    O7 0.6673(3) 0.9639(3) 0.72846(14) 0.0320(10) Uani d . 1 A . O
    O8 0.6753(4) 0.9098(3) 0.63222(14) 0.0332(10) Uani d . 1 A . O
    O9 0.5996(4) 0.7027(4) 0.62214(15) 0.0360(10) Uani d . 1 A . O
    O10 0.8067(3) 0.7091(3) 0.66554(14) 0.0314(10) Uani d . 1 A . O
    O11 0.8240(3) 0.7750(3) 0.75850(14) 0.0300(10) Uani d . 1 A . O
    O12 0.7151(3) 0.5866(3) 0.74924(14) 0.0286(10) Uani d . 1 A . O
    C1 0.3153(7) 1.1351(6) 0.5887(3) 0.058(2) Uani d DU 1 A . C
    H1A 0.3612 1.2055 0.5889 0.069 Uiso calc R 1 . . H
    C2 0.1936(7) 1.1309(6) 0.6049(3) 0.059(2) Uani d DU 1 A . C
    H2A 0.1369 1.1976 0.6180 0.071 Uiso calc R 1 . . H
    C3 0.1600(7) 1.0245(7) 0.5905(3) 0.067(2) Uani d U 1 A . C
    H3A 0.0750 1.0024 0.5917 0.080 Uiso calc R 1 . . H
    C4 0.2613(9) 0.9674(7) 0.5656(3) 0.067(2) Uani d DU 1 A . C
    H4A 0.2612 0.8959 0.5467 0.081 Uiso calc R 1 . . H
    C5 0.3576(8) 1.0323(8) 0.5657(3) 0.065(2) Uani d DU 1 A . C
    H5A 0.4379 1.0176 0.5461 0.078 Uiso calc R 1 . . H
    C6A 0.2125(11) 1.0551(9) 0.7383(4) 0.043(3) Uiso d PDU 0.657(15) A 1 C
    H6A 0.2087 1.1415 0.7432 0.052 Uiso calc PR 0.657(15) A 1 H
    C7A 0.1218(10) 1.0035(12) 0.7175(4) 0.049(4) Uiso d PDU 0.657(15) A 1 C
    H7A 0.0419 1.0462 0.7053 0.058 Uiso calc PR 0.657(15) A 1 H
    C8A 0.1538(12) 0.8793(11) 0.7246(5) 0.050(3) Uiso d PDU 0.657(15) A 1 C
    H8A 0.0999 0.8187 0.7181 0.060 Uiso calc PR 0.657(15) A 1 H
    C9A 0.2626(12) 0.8538(9) 0.7509(5) 0.043(3) Uiso d PDU 0.657(15) A 1 C
    H9A 0.2999 0.7726 0.7659 0.051 Uiso calc PR 0.657(15) A 1 H
    C10A 0.2994(8) 0.9626(12) 0.7593(4) 0.038(3) Uiso d PDU 0.657(15) A 1 C
    H10A 0.3680 0.9726 0.7811 0.045 Uiso calc PR 0.657(15) A 1 H
    C6B 0.210(2) 0.8341(10) 0.7341(7) 0.040(6) Uiso d PGDU 0.343(15) A 2 C
    H6B 0.2118 0.7450 0.7379 0.048 Uiso calc PR 0.343(15) A 2 H
    C7B 0.1187(14) 0.9172(19) 0.7108(7) 0.050(6) Uiso d PGDU 0.343(15) A 2 C
    H7B 0.0437 0.8975 0.6956 0.060 Uiso calc PR 0.343(15) A 2 H
    C8B 0.1409(18) 1.0317(13) 0.7195(7) 0.047(8) Uiso d PGDU 0.343(15) A 2 C
    H8B 0.0836 1.1069 0.7123 0.057 Uiso calc PR 0.343(15) A 2 H
    C9B 0.2458(18) 1.0193(17) 0.7483(7) 0.048(6) Uiso d PGDU 0.343(15) A 2 C
    H9B 0.2761 1.0843 0.7648 0.058 Uiso calc PR 0.343(15) A 2 H
    C10B 0.2885(13) 0.897(2) 0.7573(6) 0.034(6) Uiso d PGDU 0.343(15) A 2 C
    H10B 0.3555 0.8607 0.7807 0.041 Uiso calc PR 0.343(15) A 2 H
    C11 0.2411(5) 0.8088(5) 0.9253(2) 0.0232(13) Uani d . 1 . . C
    C12 0.2076(5) 0.7080(5) 0.9066(2) 0.0261(14) Uani d . 1 . . C
    C13 0.1123(6) 0.6490(5) 0.9273(2) 0.0299(14) Uani d . 1 . . C
    C14 0.0421(5) 0.6890(6) 0.9685(2) 0.0323(15) Uani d . 1 . . C
    C15 0.0692(5) 0.7885(5) 0.9888(2) 0.0291(14) Uani d . 1 . . C
    C16 0.1651(5) 0.8449(5) 0.9674(2) 0.0261(14) Uani d . 1 . . C
    C17 0.3635(5) 1.0068(5) 0.9109(2) 0.0261(14) Uani d . 1 . . C
    C18 0.2689(6) 1.0986(5) 0.9024(2) 0.0303(14) Uani d . 1 . . C
    C19 0.2746(6) 1.2119(5) 0.9143(2) 0.0409(17) Uani d . 1 . . C
    C20 0.3785(7) 1.2385(6) 0.9347(3) 0.0450(18) Uani d . 1 . . C
    C21 0.4743(6) 1.1495(6) 0.9437(3) 0.0451(18) Uani d . 1 . . C
    C22 0.4670(6) 1.0377(6) 0.9310(2) 0.0388(16) Uani d . 1 . . C
    C23 0.6675(5) 1.1517(5) 0.6450(2) 0.0335(15) Uani d D 1 A . C
    H23A 0.6195 1.2142 0.6644 0.040 Uiso calc R 1 . . H
    C24 0.8026(6) 1.1609(6) 0.6502(3) 0.053(2) Uani d DU 1 . . C
    H24A 0.8144 1.1895 0.6839 0.064 Uiso calc R 1 A 3 H
    H24B 0.8502 1.0810 0.6496 0.064 Uiso calc R 1 A 3 H
    C25A 0.8471(15) 1.247(3) 0.6060(9) 0.057(6) Uiso d PDU 0.50(6) A 3 C
    H25A 0.9114 1.2055 0.5841 0.068 Uiso calc PR 0.50(6) A 3 H
    H25B 0.8804 1.3135 0.6193 0.068 Uiso calc PR 0.50(6) A 3 H
    C26 0.7329(7) 1.2932(7) 0.5749(3) 0.073(3) Uani d DU 1 . . C
    H26A 0.6910 1.3681 0.5866 0.088 Uiso calc R 1 A 3 H
    H26B 0.7543 1.3077 0.5371 0.088 Uiso calc R 1 A 3 H
    C27 0.6550(7) 1.1928(7) 0.5867(3) 0.066(2) Uani d D 1 A . C
    H27A 0.6845 1.1266 0.5659 0.079 Uiso calc R 1 . . H
    H27B 0.5688 1.2213 0.5790 0.079 Uiso calc R 1 . . H
    C25B 0.821(3) 1.281(2) 0.6168(9) 0.059(6) Uiso d PDU 0.50(6) A 4 C
    H25C 0.8032 1.3488 0.6380 0.071 Uiso calc PR 0.50(6) A 4 H
    H25D 0.9057 1.2802 0.6020 0.071 Uiso calc PR 0.50(6) A 4 H
    C28 0.4126(5) 0.5551(5) 0.6237(2) 0.0296(14) Uani d . 1 A . C
    H28A 0.4677 0.4796 0.6335 0.035 Uiso calc R 1 . . H
    C29 0.4063(7) 0.5735(6) 0.5643(2) 0.0470(19) Uani d . 1 . . C
    H29A 0.3729 0.6568 0.5519 0.056 Uiso calc R 1 A . H
    H29B 0.4882 0.5558 0.5473 0.056 Uiso calc R 1 . . H
    C30 0.3212(8) 0.4854(6) 0.5528(3) 0.058(2) Uani d . 1 A . C
    H30A 0.2744 0.5173 0.5217 0.070 Uiso calc R 1 . . H
    H30B 0.3681 0.4076 0.5468 0.070 Uiso calc R 1 . . H
    C31 0.2372(8) 0.4709(8) 0.6003(3) 0.082(3) Uani d . 1 . . C
    H31A 0.1531 0.5064 0.5919 0.098 Uiso calc R 1 A . H
    H31B 0.2358 0.3849 0.6128 0.098 Uiso calc R 1 . . H
    C32 0.2828(7) 0.5331(7) 0.6414(3) 0.054(2) Uani d . 1 A . C
    H32A 0.2819 0.4823 0.6755 0.065 Uiso calc R 1 . . H
    H32B 0.2311 0.6099 0.6449 0.065 Uiso calc R 1 . . H
    C33 0.6510(5) 0.6558(5) 0.9037(2) 0.0306(15) Uani d . 1 . . C
    H33A 0.6692 0.7090 0.9295 0.037 Uiso calc R 1 . . H
    C34 0.5804(6) 0.5577(6) 0.9332(2) 0.0413(17) Uani d . 1 . . C
    H34A 0.5247 0.5897 0.9609 0.050 Uiso calc R 1 . . H
    H34B 0.5323 0.5231 0.9092 0.050 Uiso calc R 1 . . H
    C35 0.6808(7) 0.4649(7) 0.9564(3) 0.077(3) Uani d D 1 . . C
    H35A 0.7035 0.4855 0.9902 0.093 Uiso calc R 1 . . H
    H35B 0.6529 0.3845 0.9620 0.093 Uiso calc R 1 . . H
    C36 0.7843(7) 0.4665(6) 0.9190(3) 0.064(2) Uani d D 1 . . C
    H36A 0.7845 0.4022 0.8965 0.077 Uiso calc R 1 . . H
    H36B 0.8617 0.4532 0.9374 0.077 Uiso calc R 1 . . H
    C37 0.7731(6) 0.5875(6) 0.8863(2) 0.0434(18) Uani d . 1 . . C
    H37A 0.7735 0.5779 0.8488 0.052 Uiso calc R 1 . . H
    H37B 0.8420 0.6316 0.8919 0.052 Uiso calc R 1 . . H
    C38 0.8025(5) 0.7719(5) 0.5586(2) 0.0285(14) Uani d . 1 A . C
    H38A 0.7462 0.8058 0.5301 0.034 Uiso calc R 1 . . H
    C39 0.9110(6) 0.8451(6) 0.5545(3) 0.0457(18) Uani d . 1 . . C
    H39A 0.8869 0.9268 0.5369 0.055 Uiso calc R 1 A . H
    H39B 0.9372 0.8519 0.5897 0.055 Uiso calc R 1 . . H
    C40 1.0142(7) 0.7829(7) 0.5236(4) 0.077(3) Uani d . 1 A . C
    H40A 1.0867 0.7595 0.5449 0.093 Uiso calc R 1 . . H
    H40B 1.0372 0.8359 0.4921 0.093 Uiso calc R 1 . . H
    C41 0.9652(7) 0.6712(7) 0.5086(3) 0.064(2) Uani d . 1 . . C
    H41A 0.9357 0.6867 0.4727 0.077 Uiso calc R 1 A . H
    H41B 1.0300 0.6021 0.5104 0.077 Uiso calc R 1 . . H
    C42 0.8636(6) 0.6469(5) 0.5467(2) 0.0409(17) Uani d . 1 A . C
    H42A 0.8947 0.5986 0.5788 0.049 Uiso calc R 1 . . H
    H42B 0.8047 0.6031 0.5319 0.049 Uiso calc R 1 . . H
    C43 0.8415(5) 0.9878(5) 0.8018(2) 0.0268(14) Uani d . 1 A . C
    H43A 0.8967 1.0185 0.7724 0.032 Uiso calc R 1 . . H
    C44 0.7722(6) 1.0969(5) 0.8255(2) 0.0383(17) Uani d . 1 . . C
    H44A 0.7705 1.1700 0.8000 0.046 Uiso calc R 1 A . H
    H44B 0.6871 1.0827 0.8362 0.046 Uiso calc R 1 . . H
    C45 0.8424(6) 1.1095(6) 0.8721(2) 0.0466(19) Uani d . 1 A . C
    H45A 0.9133 1.1540 0.8616 0.056 Uiso calc R 1 . . H
    H45B 0.7896 1.1514 0.8980 0.056 Uiso calc R 1 . . H
    C46 0.8835(6) 0.9818(6) 0.8937(2) 0.0450(18) Uani d . 1 . . C
    H46A 0.8158 0.9446 0.9135 0.054 Uiso calc R 1 A . H
    H46B 0.9525 0.9776 0.9167 0.054 Uiso calc R 1 . . H
    C47 0.9228(6) 0.9207(5) 0.8456(2) 0.0371(16) Uani d . 1 A . C
    H47A 0.9101 0.8351 0.8518 0.045 Uiso calc R 1 . . H
    H47B 1.0102 0.9265 0.8362 0.045 Uiso calc R 1 . . H
    C48 0.5371(5) 0.4338(5) 0.7870(2) 0.0297(14) Uani d D 1 A . C
    H48A 0.5871 0.4034 0.8178 0.036 Uiso calc R 1 . . H
    C49 0.5666(6) 0.3453(5) 0.7465(3) 0.0400(17) Uani d D 1 . . C
    H49A 0.5625 0.3880 0.7107 0.048 Uiso calc R 1 A . H
    H49B 0.6494 0.3014 0.7508 0.048 Uiso calc R 1 . . H
    C50 0.4714(7) 0.2608(7) 0.7564(4) 0.085(3) Uani d DU 1 A . C
    H50A 0.4516 0.2357 0.7230 0.102 Uiso calc R 1 B 5 H
    H50B 0.5039 0.1883 0.7792 0.102 Uiso calc R 1 B 5 H
    C51A 0.3595(12) 0.3185(14) 0.7814(8) 0.049(5) Uiso d PDU 0.49(3) A 5 C
    H51A 0.3257 0.2625 0.8095 0.058 Uiso calc PR 0.49(3) A 5 H
    H51B 0.2964 0.3468 0.7557 0.058 Uiso calc PR 0.49(3) A 5 H
    C52 0.4026(7) 0.4234(6) 0.8034(3) 0.054(2) Uani d DU 1 . . C
    H52A 0.3930 0.4117 0.8419 0.064 Uiso calc R 1 A 5 H
    H52B 0.3517 0.4984 0.7906 0.064 Uiso calc R 1 A 5 H
    C51B 0.4036(15) 0.2845(10) 0.8026(6) 0.040(5) Uiso d PDU 0.51(3) A 6 C
    H51C 0.4432 0.2387 0.8335 0.048 Uiso calc PR 0.51(3) A 6 H
    H51D 0.3195 0.2634 0.8020 0.048 Uiso calc PR 0.51(3) A 6 H
    C53 0.9721(5) 0.5641(5) 0.7300(2) 0.0302(14) Uani d D 1 A . C
    H53A 1.0353 0.6092 0.7097 0.036 Uiso calc R 1 . . H
    C54 0.9672(7) 0.4498(6) 0.7044(3) 0.060(2) Uani d DU 1 . . C
    H54A 0.8815 0.4364 0.7007 0.072 Uiso calc R 1 A 7 H
    H54B 1.0094 0.4557 0.6695 0.072 Uiso calc R 1 A 7 H
    C55A 1.0298(15) 0.3515(10) 0.7397(4) 0.096(5) Uiso d PDU 0.745(19) A 7 C
    H55A 1.1194 0.3439 0.7329 0.115 Uiso calc PR 0.745(19) A 7 H
    H55B 1.0000 0.2741 0.7367 0.115 Uiso calc PR 0.745(19) A 7 H
    C56A 0.9933(15) 0.3935(10) 0.7938(4) 0.094(5) Uiso d PDU 0.745(19) A 7 C
    H56A 0.9058 0.3879 0.8034 0.113 Uiso calc PR 0.745(19) A 7 H
    H56B 1.0438 0.3467 0.8214 0.113 Uiso calc PR 0.745(19) A 7 H
    C57 1.0197(7) 0.5220(7) 0.7843(3) 0.075(3) Uani d DU 1 . . C
    H57A 1.1083 0.5273 0.7848 0.090 Uiso calc R 1 A 7 H
    H57B 0.9758 0.5697 0.8106 0.090 Uiso calc R 1 A 7 H
    C55B 0.965(3) 0.3535(19) 0.7520(10) 0.082(11) Uiso d PDU 0.255(19) A 8 C
    H55C 0.8861 0.3598 0.7721 0.098 Uiso calc PR 0.255(19) A 8 H
    H55D 0.9855 0.2715 0.7422 0.098 Uiso calc PR 0.255(19) A 8 H
    C56B 1.068(3) 0.3916(16) 0.7812(13) 0.098(12) Uiso d PDU 0.255(19) A 8 C
    H56C 1.0763 0.3456 0.8162 0.118 Uiso calc PR 0.255(19) A 8 H
    H56D 1.1473 0.3831 0.7612 0.118 Uiso calc PR 0.255(19) A 8 H
    B 0.3522(6) 0.8731(6) 0.9022(2) 0.0249(16) Uani d . 1 . . B
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Zr O1 . 1.983(4) Y
    Zr O2 . 1.978(4) Y
    Zr C1 . 2.540(6) ?
    Zr C2 . 2.539(6) ?
    Zr C3 . 2.534(6) ?
    Zr C4 . 2.548(7) ?
    Zr C5 . 2.527(7) ?
    Zr C6A . 2.538(11) ?
    Zr C7A . 2.537(12) ?
    Zr C8A . 2.523(12) ?
    Zr C9A . 2.559(11) ?
    Zr C10A . 2.559(9) ?
    Zr C6B . 2.537(16) ?
    Zr C7B . 2.513(18) ?
    Zr C8B . 2.489(19) ?
    Zr C9B . 2.498(17) ?
    Zr C10B . 2.528(15) ?
    Si1 O1 . 1.593(4) Y
    Si1 O7 . 1.618(4) ?
    Si1 O8 . 1.626(4) ?
    Si1 C23 . 1.842(6) ?
    Si2 O2 . 1.588(4) Y
    Si2 O9 . 1.623(4) ?
    Si2 O4 . 1.624(4) ?
    Si2 C28 . 1.849(6) ?
    Si3 O6 . 1.604(4) ?
    Si3 O5 . 1.614(4) ?
    Si3 O3 . 1.625(4) Y
    Si3 C33 . 1.831(5) ?
    Si4 O8 . 1.606(4) ?
    Si4 O9 . 1.610(4) ?
    Si4 O10 . 1.616(4) ?
    Si4 C38 . 1.822(6) ?
    Si5 O7 . 1.604(4) ?
    Si5 O11 . 1.623(4) ?
    Si5 O6 . 1.629(4) ?
    Si5 C43 . 1.825(6) ?
    Si6 O4 . 1.607(4) ?
    Si6 O12 . 1.614(4) ?
    Si6 O5 . 1.619(4) ?
    Si6 C48 . 1.831(6) ?
    Si7 O10 . 1.607(4) ?
    Si7 O12 . 1.620(4) ?
    Si7 O11 . 1.622(4) ?
    Si7 C53 . 1.840(5) ?
    F12 C12 . 1.343(6) ?
    F13 C13 . 1.341(6) ?
    F14 C14 . 1.335(7) ?
    F15 C15 . 1.349(6) ?
    F16 C16 . 1.346(6) ?
    F18 C18 . 1.344(7) ?
    F19 C19 . 1.340(7) ?
    F20 C20 . 1.331(7) ?
    F21 C21 . 1.340(7) ?
    F22 C22 . 1.349(7) ?
    O3 B . 1.330(7) Y
    C1 C2 . 1.388(10) ?
    C1 C5 . 1.393(10) ?
    C1 H1A . 1.0000 ?
    C2 C3 . 1.407(9) ?
    C2 H2A . 1.0000 ?
    C3 C4 . 1.385(11) ?
    C3 H3A . 1.0000 ?
    C4 C5 . 1.369(11) ?
    C4 H4A . 1.0000 ?
    C5 H5A . 1.0000 ?
    C6A C7A . 1.391(12) ?
    C6A C10A . 1.407(12) ?
    C6A H6A . 1.0000 ?
    C7A C8A . 1.400(11) ?
    C7A H7A . 1.0000 ?
    C8A C9A . 1.400(12) ?
    C8A H8A . 1.0000 ?
    C9A C10A . 1.393(11) ?
    C9A H9A . 1.0000 ?
    C10A H10A . 1.0000 ?
    C6B C10B . 1.400(6) ?
    C6B C7B . 1.400(6) ?
    C6B H6B . 1.0000 ?
    C7B C8B . 1.400(6) ?
    C7B H7B . 1.0000 ?
    C8B C9B . 1.400(6) ?
    C8B H8B . 1.0000 ?
    C9B C10B . 1.400(6) ?
    C9B H9B . 1.0000 ?
    C10B H10B . 1.0000 ?
    C11 C12 . 1.397(8) ?
    C11 C16 . 1.405(7) ?
    C11 B . 1.555(9) Y
    C12 C13 . 1.365(8) ?
    C13 C14 . 1.369(8) ?
    C14 C15 . 1.378(8) ?
    C15 C16 . 1.359(8) ?
    C17 C18 . 1.385(8) ?
    C17 C22 . 1.388(8) ?
    C17 B . 1.582(8) Y
    C18 C19 . 1.369(8) ?
    C19 C20 . 1.375(9) ?
    C20 C21 . 1.376(9) ?
    C21 C22 . 1.363(8) ?
    C23 C24 . 1.525(8) ?
    C23 C27 . 1.532(8) ?
    C23 H23A . 1.0000 ?
    C24 C25A . 1.507(12) ?
    C24 C25B . 1.551(13) ?
    C24 H24A . 0.9900 ?
    C24 H24B . 0.9900 ?
    C25A C26 . 1.539(12) ?
    C25A H25A . 0.9900 ?
    C25A H25B . 0.9900 ?
    C26 C25B . 1.485(11) ?
    C26 C27 . 1.503(9) ?
    C26 H26A . 0.9900 ?
    C26 H26B . 0.9900 ?
    C27 H27A . 0.9900 ?
    C27 H27B . 0.9900 ?
    C25B H25C . 0.9900 ?
    C25B H25D . 0.9900 ?
    C28 C32 . 1.520(9) ?
    C28 C29 . 1.531(7) ?
    C28 H28A . 1.0000 ?
    C29 C30 . 1.524(9) ?
    C29 H29A . 0.9900 ?
    C29 H29B . 0.9900 ?
    C30 C31 . 1.499(11) ?
    C30 H30A . 0.9900 ?
    C30 H30B . 0.9900 ?
    C31 C32 . 1.496(9) ?
    C31 H31A . 0.9900 ?
    C31 H31B . 0.9900 ?
    C32 H32A . 0.9900 ?
    C32 H32B . 0.9900 ?
    C33 C34 . 1.536(8) ?
    C33 C37 . 1.540(8) ?
    C33 H33A . 1.0000 ?
    C34 C35 . 1.525(9) ?
    C34 H34A . 0.9900 ?
    C34 H34B . 0.9900 ?
    C35 C36 . 1.453(9) ?
    C35 H35A . 0.9900 ?
    C35 H35B . 0.9900 ?
    C36 C37 . 1.512(9) ?
    C36 H36A . 0.9900 ?
    C36 H36B . 0.9900 ?
    C37 H37A . 0.9900 ?
    C37 H37B . 0.9900 ?
    C38 C39 . 1.534(8) ?
    C38 C42 . 1.550(8) ?
    C38 H38A . 1.0000 ?
    C39 C40 . 1.504(9) ?
    C39 H39A . 0.9900 ?
    C39 H39B . 0.9900 ?
    C40 C41 . 1.543(10) ?
    C40 H40A . 0.9900 ?
    C40 H40B . 0.9900 ?
    C41 C42 . 1.477(9) ?
    C41 H41A . 0.9900 ?
    C41 H41B . 0.9900 ?
    C42 H42A . 0.9900 ?
    C42 H42B . 0.9900 ?
    C43 C44 . 1.546(7) ?
    C43 C47 . 1.552(7) ?
    C43 H43A . 1.0000 ?
    C44 C45 . 1.507(8) ?
    C44 H44A . 0.9900 ?
    C44 H44B . 0.9900 ?
    C45 C46 . 1.507(8) ?
    C45 H45A . 0.9900 ?
    C45 H45B . 0.9900 ?
    C46 C47 . 1.515(8) ?
    C46 H46A . 0.9900 ?
    C46 H46B . 0.9900 ?
    C47 H47A . 0.9900 ?
    C47 H47B . 0.9900 ?
    C48 C52 . 1.535(8) ?
    C48 C49 . 1.537(7) ?
    C48 H48A . 1.0000 ?
    C49 C50 . 1.499(8) ?
    C49 H49A . 0.9900 ?
    C49 H49B . 0.9900 ?
    C50 C51B . 1.411(10) ?
    C50 C51A . 1.477(11) ?
    C50 H50A . 0.9900 ?
    C50 H50B . 0.9900 ?
    C51A C52 . 1.522(11) ?
    C51A H51A . 0.9900 ?
    C51A H51B . 0.9900 ?
    C52 C51B . 1.576(11) ?
    C52 H52A . 0.9900 ?
    C52 H52B . 0.9900 ?
    C51B H51C . 0.9900 ?
    C51B H51D . 0.9900 ?
    C53 C57 . 1.530(8) ?
    C53 C54 . 1.538(8) ?
    C53 H53A . 1.0000 ?
    C54 C55A . 1.476(11) ?
    C54 C55B . 1.540(16) ?
    C54 H54A . 0.9900 ?
    C54 H54B . 0.9900 ?
    C55A C56A . 1.551(12) ?
    C55A H55A . 0.9900 ?
    C55A H55B . 0.9900 ?
    C56A C57 . 1.509(11) ?
    C56A H56A . 0.9900 ?
    C56A H56B . 0.9900 ?
    C57 C56B . 1.517(16) ?
    C57 H57A . 0.9900 ?
    C57 H57B . 0.9900 ?
    C55B C56B . 1.535(15) ?
    C55B H55C . 0.9900 ?
    C55B H55D . 0.9900 ?
    C56B H56C . 0.9900 ?
    C56B H56D . 0.9900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O2 Zr O1 . . 98.16(15) Y
    O1 Zr C1 . . 81.3(2) ?
    O2 Zr C1 . . 121.3(2) ?
    O1 Zr C2 . . 107.8(2) ?
    O2 Zr C2 . . 131.3(2) ?
    O1 Zr C3 . . 133.6(2) ?
    O2 Zr C3 . . 102.2(2) ?
    O1 Zr C4 . . 117.2(3) ?
    O2 Zr C4 . . 79.1(2) ?
    O1 Zr C5 . . 86.7(2) ?
    O2 Zr C5 . . 89.4(2) ?
    O1 Zr C6A . . 90.5(3) ?
    O2 Zr C6A . . 134.9(3) ?
    O1 Zr C7A . . 122.3(3) ?
    O2 Zr C7A . . 121.2(3) ?
    O1 Zr C8A . . 129.1(3) ?
    O2 Zr C8A . . 89.6(3) ?
    O1 Zr C9A . . 99.3(4) ?
    O2 Zr C9A . . 82.1(3) ?
    O1 Zr C10A . . 77.3(2) ?
    O2 Zr C10A . . 107.4(3) ?
    O1 Zr C6B . . 117.5(5) ?
    O2 Zr C6B . . 77.4(3) ?
    O1 Zr C7B . . 137.8(3) ?
    O2 Zr C7B . . 98.4(5) ?
    O1 Zr C8B . . 113.8(5) ?
    O2 Zr C8B . . 129.4(4) ?
    O1 Zr C9B . . 85.1(4) ?
    O2 Zr C9B . . 124.4(5) ?
    O1 Zr C10B . . 87.5(4) ?
    O2 Zr C10B . . 92.1(5) ?
    C1 Zr C4 . . 51.9(3) ?
    C1 Zr C9A . . 156.4(3) ?
    C1 Zr C10A . . 128.9(3) ?
    C2 Zr C1 . . 31.7(2) ?
    C2 Zr C4 . . 52.5(2) ?
    C2 Zr C9A . . 130.8(3) ?
    C2 Zr C10A . . 117.9(3) ?
    C3 Zr C1 . . 52.5(2) ?
    C3 Zr C2 . . 32.2(2) ?
    C3 Zr C4 . . 31.6(2) ?
    C3 Zr C6A . . 103.2(4) ?
    C3 Zr C7A . . 80.4(3) ?
    C3 Zr C9A . . 124.3(4) ?
    C3 Zr C10A . . 132.8(3) ?
    C3 Zr C6B . . 107.4(6) ?
    C4 Zr C9A . . 140.7(4) ?
    C4 Zr C10A . . 163.6(3) ?
    C5 Zr C1 . . 31.9(2) ?
    C5 Zr C2 . . 53.0(3) ?
    C5 Zr C3 . . 52.7(3) ?
    C5 Zr C4 . . 31.3(3) ?
    C5 Zr C6A . . 135.4(3) ?
    C5 Zr C7A . . 129.6(3) ?
    C5 Zr C9A . . 170.2(4) ?
    C5 Zr C10A . . 158.1(4) ?
    C5 Zr C6B . . 153.6(5) ?
    C5 Zr C10B . . 174.1(5) ?
    C6A Zr C1 . . 103.7(3) ?
    C6A Zr C2 . . 86.2(3) ?
    C6A Zr C4 . . 134.6(3) ?
    C6A Zr C9A . . 52.8(3) ?
    C6A Zr C10A . . 32.1(3) ?
    C7A Zr C1 . . 106.6(3) ?
    C7A Zr C2 . . 77.8(3) ?
    C7A Zr C4 . . 110.8(3) ?
    C7A Zr C6A . . 31.8(3) ?
    C7A Zr C9A . . 53.0(3) ?
    C7A Zr C10A . . 52.9(3) ?
    C8A Zr C1 . . 135.2(4) ?
    C8A Zr C2 . . 103.7(4) ?
    C8A Zr C3 . . 92.4(4) ?
    C8A Zr C4 . . 113.6(4) ?
    C8A Zr C5 . . 143.9(4) ?
    C8A Zr C6A . . 52.8(3) ?
    C8A Zr C7A . . 32.1(3) ?
    C8A Zr C9A . . 32.0(3) ?
    C8A Zr C10A . . 52.6(3) ?
    C9A Zr C10A . . 31.6(3) ?
    C6B Zr C1 . . 153.0(5) ?
    C6B Zr C2 . . 121.5(5) ?
    C6B Zr C4 . . 122.6(5) ?
    C7B Zr C1 . . 120.9(5) ?
    C7B Zr C2 . . 89.3(5) ?
    C7B Zr C3 . . 79.4(4) ?
    C7B Zr C4 . . 103.9(4) ?
    C7B Zr C5 . . 132.0(4) ?
    C7B Zr C6B . . 32.2(2) ?
    C7B Zr C10B . . 53.4(3) ?
    C8B Zr C1 . . 102.2(4) ?
    C8B Zr C2 . . 75.7(4) ?
    C8B Zr C3 . . 83.6(5) ?
    C8B Zr C4 . . 115.0(5) ?
    C8B Zr C5 . . 128.7(4) ?
    C8B Zr C6B . . 53.6(3) ?
    C8B Zr C7B . . 32.5(2) ?
    C8B Zr C9B . . 32.6(2) ?
    C8B Zr C10B . . 53.7(3) ?
    C9B Zr C1 . . 114.2(5) ?
    C9B Zr C2 . . 98.8(6) ?
    C9B Zr C3 . . 115.1(6) ?
    C9B Zr C4 . . 146.7(6) ?
    C9B Zr C5 . . 146.1(5) ?
    C9B Zr C6B . . 53.5(3) ?
    C9B Zr C7B . . 53.8(3) ?
    C9B Zr C10B . . 32.3(2) ?
    C10B Zr C1 . . 145.9(6) ?
    C10B Zr C2 . . 128.7(4) ?
    C10B Zr C3 . . 132.3(4) ?
    C10B Zr C4 . . 154.6(5) ?
    C10B Zr C10A . . 17.5(4) ?
    C10B Zr C6B . . 32.1(2) ?
    O1 Si1 O7 . . 109.3(2) ?
    O1 Si1 O8 . . 110.2(2) ?
    O7 Si1 O8 . . 108.79(19) ?
    O1 Si1 C23 . . 111.5(2) ?
    O7 Si1 C23 . . 109.8(2) ?
    O8 Si1 C23 . . 107.2(3) ?
    O2 Si2 O9 . . 110.7(2) ?
    O2 Si2 O4 . . 108.3(2) ?
    O9 Si2 O4 . . 108.7(2) ?
    O2 Si2 C28 . . 111.0(2) ?
    O9 Si2 C28 . . 108.1(2) ?
    O4 Si2 C28 . . 110.0(2) ?
    O6 Si3 O5 . . 109.4(2) ?
    O6 Si3 O3 . . 108.5(2) ?
    O5 Si3 O3 . . 105.8(2) ?
    O6 Si3 C33 . . 112.5(2) ?
    O5 Si3 C33 . . 111.9(2) ?
    O3 Si3 C33 . . 108.5(2) ?
    O8 Si4 O9 . . 110.4(2) ?
    O8 Si4 O10 . . 108.6(2) ?
    O9 Si4 O10 . . 108.9(2) ?
    O8 Si4 C38 . . 110.4(2) ?
    O9 Si4 C38 . . 110.9(2) ?
    O10 Si4 C38 . . 107.4(2) ?
    O7 Si5 O11 . . 110.1(2) ?
    O7 Si5 O6 . . 108.2(2) ?
    O11 Si5 O6 . . 108.9(2) ?
    O7 Si5 C43 . . 112.2(2) ?
    O11 Si5 C43 . . 109.7(2) ?
    O6 Si5 C43 . . 107.6(2) ?
    O4 Si6 O12 . . 110.3(2) ?
    O4 Si6 O5 . . 107.66(19) ?
    O12 Si6 O5 . . 109.2(2) ?
    O4 Si6 C48 . . 109.3(2) ?
    O12 Si6 C48 . . 110.4(2) ?
    O5 Si6 C48 . . 109.8(2) ?
    O10 Si7 O12 . . 109.8(2) ?
    O10 Si7 O11 . . 109.5(2) ?
    O12 Si7 O11 . . 108.1(2) ?
    O10 Si7 C53 . . 107.5(2) ?
    O12 Si7 C53 . . 110.0(2) ?
    O11 Si7 C53 . . 112.0(2) ?
    Si1 O1 Zr . . 154.4(2) Y
    Si2 O2 Zr . . 153.7(2) Y
    B O3 Si3 . . 168.4(4) Y
    Si6 O4 Si2 . . 156.4(3) ?
    Si3 O5 Si6 . . 148.9(3) ?
    Si3 O6 Si5 . . 147.4(2) ?
    Si5 O7 Si1 . . 163.0(3) Y
    Si4 O8 Si1 . . 150.9(3) ?
    Si4 O9 Si2 . . 145.5(3) ?
    Si7 O10 Si4 . . 148.6(3) ?
    Si7 O11 Si5 . . 145.2(3) Y
    Si6 O12 Si7 . . 148.2(2) ?
    C2 C1 C5 . . 108.9(7) ?
    C2 C1 Zr . . 74.1(4) ?
    C5 C1 Zr . . 73.5(4) ?
    C2 C1 H1A . . 125.3 ?
    C5 C1 H1A . . 125.3 ?
    Zr C1 H1A . . 125.3 ?
    C1 C2 C3 . . 106.9(7) ?
    C1 C2 Zr . . 74.2(4) ?
    C3 C2 Zr . . 73.7(4) ?
    C1 C2 H2A . . 126.1 ?
    C3 C2 H2A . . 126.1 ?
    Zr C2 H2A . . 126.1 ?
    C4 C3 C2 . . 107.5(8) ?
    C4 C3 Zr . . 74.7(4) ?
    C2 C3 Zr . . 74.1(4) ?
    C4 C3 H3A . . 125.8 ?
    C2 C3 H3A . . 125.8 ?
    Zr C3 H3A . . 125.8 ?
    C5 C4 C3 . . 109.3(8) ?
    C5 C4 Zr . . 73.5(4) ?
    C3 C4 Zr . . 73.6(4) ?
    C5 C4 H4A . . 125.1 ?
    C3 C4 H4A . . 125.1 ?
    Zr C4 H4A . . 125.1 ?
    C4 C5 C1 . . 107.4(8) ?
    C4 C5 Zr . . 75.2(5) ?
    C1 C5 Zr . . 74.6(4) ?
    C4 C5 H5A . . 125.7 ?
    C1 C5 H5A . . 125.7 ?
    Zr C5 H5A . . 125.7 ?
    C7A C6A C10A . . 108.3(8) ?
    C7A C6A Zr . . 74.1(6) ?
    C10A C6A Zr . . 74.8(5) ?
    C7A C6A H6A . . 125.4 ?
    C10A C6A H6A . . 125.4 ?
    Zr C6A H6A . . 125.4 ?
    C6A C7A C8A . . 107.5(9) ?
    C6A C7A Zr . . 74.1(6) ?
    C8A C7A Zr . . 73.4(6) ?
    C6A C7A H7A . . 125.9 ?
    C8A C7A H7A . . 125.9 ?
    Zr C7A H7A . . 125.9 ?
    C7A C8A C9A . . 108.7(9) ?
    C7A C8A Zr . . 74.5(6) ?
    C9A C8A Zr . . 75.4(6) ?
    C7A C8A H8A . . 125.2 ?
    C9A C8A H8A . . 125.2 ?
    Zr C8A H8A . . 125.2 ?
    C10A C9A C8A . . 107.5(8) ?
    C10A C9A Zr . . 74.2(6) ?
    C8A C9A Zr . . 72.6(6) ?
    C10A C9A H9A . . 125.9 ?
    C8A C9A H9A . . 125.9 ?
    Zr C9A H9A . . 125.9 ?
    C9A C10A C6A . . 108.0(8) ?
    C9A C10A Zr . . 74.2(6) ?
    C6A C10A Zr . . 73.1(5) ?
    C9A C10A H10A . . 125.7 ?
    C6A C10A H10A . . 125.7 ?
    Zr C10A H10A . . 125.7 ?
    C10B C6B C7B . . 108.0 ?
    C10B C6B Zr . . 73.6(6) ?
    C7B C6B Zr . . 73.0(7) ?
    C10B C6B H6B . . 125.7 ?
    C7B C6B H6B . . 125.7 ?
    Zr C6B H6B . . 125.7 ?
    C8B C7B C6B . . 108.0 ?
    C8B C7B Zr . . 72.8(6) ?
    C6B C7B Zr . . 74.9(6) ?
    C8B C7B H7B . . 125.7 ?
    C6B C7B H7B . . 125.7 ?
    Zr C7B H7B . . 125.7 ?
    C7B C8B C9B . . 108.0 ?
    C7B C8B Zr . . 74.7(6) ?
    C9B C8B Zr . . 74.0(6) ?
    C7B C8B H8B . . 125.6 ?
    C9B C8B H8B . . 125.6 ?
    Zr C8B H8B . . 125.6 ?
    C8B C9B C10B . . 108.0 ?
    C8B C9B Zr . . 73.3(6) ?
    C10B C9B Zr . . 75.0(6) ?
    C8B C9B H9B . . 125.6 ?
    C10B C9B H9B . . 125.6 ?
    Zr C9B H9B . . 125.6 ?
    C6B C10B C9B . . 108.0 ?
    C6B C10B Zr . . 74.3(6) ?
    C9B C10B Zr . . 72.6(7) ?
    C6B C10B H10B . . 125.7 ?
    C9B C10B H10B . . 125.7 ?
    Zr C10B H10B . . 125.7 ?
    C12 C11 C16 . . 113.1(5) ?
    C12 C11 B . . 123.2(5) ?
    C16 C11 B . . 123.7(5) ?
    F12 C12 C13 . . 116.6(5) ?
    F12 C12 C11 . . 119.6(5) ?
    C13 C12 C11 . . 123.7(5) ?
    F13 C13 C12 . . 120.7(6) ?
    F13 C13 C14 . . 119.2(6) ?
    C12 C13 C14 . . 120.1(6) ?
    F14 C14 C13 . . 121.2(6) ?
    F14 C14 C15 . . 119.5(6) ?
    C13 C14 C15 . . 119.3(6) ?
    F15 C15 C16 . . 121.2(6) ?
    F15 C15 C14 . . 119.6(6) ?
    C16 C15 C14 . . 119.2(6) ?
    F16 C16 C15 . . 116.3(5) ?
    F16 C16 C11 . . 119.1(5) ?
    C15 C16 C11 . . 124.6(6) ?
    C18 C17 C22 . . 115.5(5) ?
    C18 C17 B . . 122.7(5) ?
    C22 C17 B . . 121.6(5) ?
    F18 C18 C19 . . 117.6(5) ?
    F18 C18 C17 . . 119.6(5) ?
    C19 C18 C17 . . 122.8(6) ?
    F19 C19 C18 . . 120.9(6) ?
    F19 C19 C20 . . 119.2(6) ?
    C18 C19 C20 . . 119.8(6) ?
    F20 C20 C19 . . 120.2(6) ?
    F20 C20 C21 . . 120.6(7) ?
    C19 C20 C21 . . 119.1(6) ?
    F21 C21 C22 . . 120.6(6) ?
    F21 C21 C20 . . 119.4(6) ?
    C22 C21 C20 . . 120.0(6) ?
    F22 C22 C21 . . 117.9(6) ?
    F22 C22 C17 . . 119.3(5) ?
    C21 C22 C17 . . 122.7(6) ?
    C24 C23 C27 . . 100.6(5) ?
    C24 C23 Si1 . . 115.3(4) ?
    C27 C23 Si1 . . 117.5(4) ?
    C24 C23 H23A . . 107.6 ?
    C27 C23 H23A . . 107.6 ?
    Si1 C23 H23A . . 107.6 ?
    C25A C24 C23 . . 109.6(6) ?
    C23 C24 C25B . . 102.8(9) ?
    C25A C24 H24A . . 109.7 ?
    C23 C24 H24A . . 109.7 ?
    C25B C24 H24A . . 95.0 ?
    C25A C24 H24B . . 109.7 ?
    C23 C24 H24B . . 109.7 ?
    C25B C24 H24B . . 129.8 ?
    H24A C24 H24B . . 108.2 ?
    C24 C25A C26 . . 104.5(8) ?
    C24 C25A H25A . . 110.9 ?
    C26 C25A H25A . . 110.9 ?
    C24 C25A H25B . . 110.9 ?
    C26 C25A H25B . . 110.9 ?
    H25A C25A H25B . . 108.9 ?
    C25B C26 C27 . . 107.8(6) ?
    C27 C26 C25A . . 103.1(8) ?
    C25B C26 H26A . . 90.7 ?
    C27 C26 H26A . . 111.1 ?
    C25A C26 H26A . . 111.1 ?
    C25B C26 H26B . . 125.0 ?
    C27 C26 H26B . . 111.1 ?
    C25A C26 H26B . . 111.1 ?
    H26A C26 H26B . . 109.1 ?
    C26 C27 C23 . . 104.8(6) ?
    C26 C27 H27A . . 110.8 ?
    C23 C27 H27A . . 110.8 ?
    C26 C27 H27B . . 110.8 ?
    C23 C27 H27B . . 110.8 ?
    H27A C27 H27B . . 108.9 ?
    C26 C25B C24 . . 105.0(8) ?
    C26 C25B H25C . . 110.8 ?
    C24 C25B H25C . . 110.8 ?
    C26 C25B H25D . . 110.8 ?
    C24 C25B H25D . . 110.8 ?
    H25C C25B H25D . . 108.8 ?
    C32 C28 C29 . . 102.3(5) ?
    C32 C28 Si2 . . 114.9(4) ?
    C29 C28 Si2 . . 115.2(4) ?
    C32 C28 H28A . . 108.0 ?
    C29 C28 H28A . . 108.0 ?
    Si2 C28 H28A . . 108.0 ?
    C30 C29 C28 . . 104.4(5) ?
    C30 C29 H29A . . 110.9 ?
    C28 C29 H29A . . 110.9 ?
    C30 C29 H29B . . 110.9 ?
    C28 C29 H29B . . 110.9 ?
    H29A C29 H29B . . 108.9 ?
    C31 C30 C29 . . 105.2(6) ?
    C31 C30 H30A . . 110.7 ?
    C29 C30 H30A . . 110.7 ?
    C31 C30 H30B . . 110.7 ?
    C29 C30 H30B . . 110.7 ?
    H30A C30 H30B . . 108.8 ?
    C32 C31 C30 . . 108.2(7) ?
    C32 C31 H31A . . 110.1 ?
    C30 C31 H31A . . 110.1 ?
    C32 C31 H31B . . 110.1 ?
    C30 C31 H31B . . 110.1 ?
    H31A C31 H31B . . 108.4 ?
    C31 C32 C28 . . 106.0(6) ?
    C31 C32 H32A . . 110.5 ?
    C28 C32 H32A . . 110.5 ?
    C31 C32 H32B . . 110.5 ?
    C28 C32 H32B . . 110.5 ?
    H32A C32 H32B . . 108.7 ?
    C34 C33 C37 . . 104.1(5) ?
    C34 C33 Si3 . . 114.8(4) ?
    C37 C33 Si3 . . 114.8(4) ?
    C34 C33 H33A . . 107.6 ?
    C37 C33 H33A . . 107.6 ?
    Si3 C33 H33A . . 107.6 ?
    C35 C34 C33 . . 103.5(6) ?
    C35 C34 H34A . . 111.1 ?
    C33 C34 H34A . . 111.1 ?
    C35 C34 H34B . . 111.1 ?
    C33 C34 H34B . . 111.1 ?
    H34A C34 H34B . . 109.0 ?
    C36 C35 C34 . . 106.4(6) ?
    C36 C35 H35A . . 110.5 ?
    C34 C35 H35A . . 110.5 ?
    C36 C35 H35B . . 110.5 ?
    C34 C35 H35B . . 110.5 ?
    H35A C35 H35B . . 108.6 ?
    C35 C36 C37 . . 108.0(6) ?
    C35 C36 H36A . . 110.1 ?
    C37 C36 H36A . . 110.1 ?
    C35 C36 H36B . . 110.1 ?
    C37 C36 H36B . . 110.1 ?
    H36A C36 H36B . . 108.4 ?
    C36 C37 C33 . . 106.6(5) ?
    C36 C37 H37A . . 110.4 ?
    C33 C37 H37A . . 110.4 ?
    C36 C37 H37B . . 110.4 ?
    C33 C37 H37B . . 110.4 ?
    H37A C37 H37B . . 108.6 ?
    C39 C38 C42 . . 102.7(5) ?
    C39 C38 Si4 . . 112.7(4) ?
    C42 C38 Si4 . . 115.4(4) ?
    C39 C38 H38A . . 108.6 ?
    C42 C38 H38A . . 108.6 ?
    Si4 C38 H38A . . 108.6 ?
    C40 C39 C38 . . 108.6(5) ?
    C40 C39 H39A . . 110.0 ?
    C38 C39 H39A . . 110.0 ?
    C40 C39 H39B . . 110.0 ?
    C38 C39 H39B . . 110.0 ?
    H39A C39 H39B . . 108.4 ?
    C39 C40 C41 . . 105.5(6) ?
    C39 C40 H40A . . 110.6 ?
    C41 C40 H40A . . 110.6 ?
    C39 C40 H40B . . 110.6 ?
    C41 C40 H40B . . 110.6 ?
    H40A C40 H40B . . 108.8 ?
    C42 C41 C40 . . 105.7(6) ?
    C42 C41 H41A . . 110.6 ?
    C40 C41 H41A . . 110.6 ?
    C42 C41 H41B . . 110.6 ?
    C40 C41 H41B . . 110.6 ?
    H41A C41 H41B . . 108.7 ?
    C41 C42 C38 . . 105.2(5) ?
    C41 C42 H42A . . 110.7 ?
    C38 C42 H42A . . 110.7 ?
    C41 C42 H42B . . 110.7 ?
    C38 C42 H42B . . 110.7 ?
    H42A C42 H42B . . 108.8 ?
    C44 C43 C47 . . 104.8(4) ?
    C44 C43 Si5 . . 114.2(4) ?
    C47 C43 Si5 . . 113.7(4) ?
    C44 C43 H43A . . 107.9 ?
    C47 C43 H43A . . 107.9 ?
    Si5 C43 H43A . . 107.9 ?
    C45 C44 C43 . . 105.1(5) ?
    C45 C44 H44A . . 110.7 ?
    C43 C44 H44A . . 110.7 ?
    C45 C44 H44B . . 110.7 ?
    C43 C44 H44B . . 110.7 ?
    H44A C44 H44B . . 108.8 ?
    C46 C45 C44 . . 103.6(5) ?
    C46 C45 H45A . . 111.0 ?
    C44 C45 H45A . . 111.0 ?
    C46 C45 H45B . . 111.0 ?
    C44 C45 H45B . . 111.0 ?
    H45A C45 H45B . . 109.0 ?
    C45 C46 C47 . . 103.8(5) ?
    C45 C46 H46A . . 111.0 ?
    C47 C46 H46A . . 111.0 ?
    C45 C46 H46B . . 111.0 ?
    C47 C46 H46B . . 111.0 ?
    H46A C46 H46B . . 109.0 ?
    C46 C47 C43 . . 105.8(5) ?
    C46 C47 H47A . . 110.6 ?
    C43 C47 H47A . . 110.6 ?
    C46 C47 H47B . . 110.6 ?
    C43 C47 H47B . . 110.6 ?
    H47A C47 H47B . . 108.7 ?
    C52 C48 C49 . . 103.7(5) ?
    C52 C48 Si6 . . 114.8(4) ?
    C49 C48 Si6 . . 114.0(4) ?
    C52 C48 H48A . . 108.0 ?
    C49 C48 H48A . . 108.0 ?
    Si6 C48 H48A . . 108.0 ?
    C50 C49 C48 . . 105.5(5) ?
    C50 C49 H49A . . 110.6 ?
    C48 C49 H49A . . 110.6 ?
    C50 C49 H49B . . 110.6 ?
    C48 C49 H49B . . 110.6 ?
    H49A C49 H49B . . 108.8 ?
    C51B C50 C49 . . 108.3(7) ?
    C51A C50 C49 . . 110.6(7) ?
    C51B C50 H50A . . 134.5 ?
    C51A C50 H50A . . 109.5 ?
    C49 C50 H50A . . 109.5 ?
    C51B C50 H50B . . 81.7 ?
    C51A C50 H50B . . 109.5 ?
    C49 C50 H50B . . 109.5 ?
    H50A C50 H50B . . 108.1 ?
    C50 C51A C52 . . 103.8(8) ?
    C50 C51A H51A . . 111.0 ?
    C52 C51A H51A . . 111.0 ?
    C50 C51A H51B . . 111.0 ?
    C52 C51A H51B . . 111.0 ?
    H51A C51A H51B . . 109.0 ?
    C51A C52 C48 . . 110.6(6) ?
    C48 C52 C51B . . 99.0(7) ?
    C51A C52 H52A . . 109.5 ?
    C48 C52 H52A . . 109.5 ?
    C51B C52 H52A . . 89.7 ?
    C51A C52 H52B . . 109.5 ?
    C48 C52 H52B . . 109.5 ?
    C51B C52 H52B . . 138.1 ?
    H52A C52 H52B . . 108.1 ?
    C50 C51B C52 . . 104.2(7) ?
    C50 C51B H51C . . 110.9 ?
    C52 C51B H51C . . 110.9 ?
    C50 C51B H51D . . 110.9 ?
    C52 C51B H51D . . 110.9 ?
    H51C C51B H51D . . 108.9 ?
    C57 C53 C54 . . 105.9(5) ?
    C57 C53 Si7 . . 117.3(4) ?
    C54 C53 Si7 . . 111.3(4) ?
    C57 C53 H53A . . 107.3 ?
    C54 C53 H53A . . 107.3 ?
    Si7 C53 H53A . . 107.3 ?
    C55A C54 C53 . . 105.5(7) ?
    C53 C54 C55B . . 102.0(11) ?
    C55A C54 H54A . . 110.6 ?
    C53 C54 H54A . . 110.6 ?
    C55B C54 H54A . . 85.7 ?
    C55A C54 H54B . . 110.6 ?
    C53 C54 H54B . . 110.6 ?
    C55B C54 H54B . . 135.6 ?
    H54A C54 H54B . . 108.8 ?
    C54 C55A C56A . . 101.7(8) ?
    C54 C55A H55A . . 111.4 ?
    C56A C55A H55A . . 111.4 ?
    C54 C55A H55B . . 111.4 ?
    C56A C55A H55B . . 111.4 ?
    H55A C55A H55B . . 109.3 ?
    C57 C56A C55A . . 101.1(9) ?
    C57 C56A H56A . . 111.5 ?
    C55A C56A H56A . . 111.5 ?
    C57 C56A H56B . . 111.5 ?
    C55A C56A H56B . . 111.5 ?
    H56A C56A H56B . . 109.4 ?
    C56A C57 C53 . . 102.9(7) ?
    C56B C57 C53 . . 103.0(11) ?
    C56A C57 H57A . . 111.2 ?
    C56B C57 H57A . . 80.7 ?
    C53 C57 H57A . . 111.2 ?
    C56A C57 H57B . . 111.2 ?
    C56B C57 H57B . . 136.9 ?
    C53 C57 H57B . . 111.2 ?
    H57A C57 H57B . . 109.1 ?
    C56B C55B C54 . . 98.0(15) ?
    C56B C55B H55C . . 112.2 ?
    C54 C55B H55C . . 112.2 ?
    C56B C55B H55D . . 112.2 ?
    C54 C55B H55D . . 112.2 ?
    H55C C55B H55D . . 109.8 ?
    C57 C56B C55B . . 100.0(15) ?
    C57 C56B H56C . . 111.8 ?
    C55B C56B H56C . . 111.8 ?
    C57 C56B H56D . . 111.8 ?
    C55B C56B H56D . . 111.8 ?
    H56C C56B H56D . . 109.5 ?
    O3 B C11 . . 119.3(5) Y
    O3 B C17 . . 119.1(6) Y
    C11 B C17 . . 121.6(5) Y
data_global
_journal_date_recd_electronic     2004-02-19
_journal_date_accepted     2004-05-20
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2004
_journal_volume     60
_journal_issue      7
_journal_page_first     m357
_journal_page_last     m359
_journal_paper_category     FM
_publ_contact_author_name     'Wiley J. Youngs'
_publ_contact_author_address
;
Department of Chemistry
University of Akron
190 East Buchtel Commons
Akron
OH 44325-3601
USA
;
_publ_contact_author_email     youngs@uakron.edu
_publ_contact_author_fax     1-330-258-7503
_publ_contact_author_phone     1-330-972-5362
_publ_section_title
;
A fluorophenylboron-functionalized zirconium silsequioxane complex
;
loop_
    _publ_author_name
    _publ_author_address
    'Garrison, Jered C.'
;
Department of Chemistry
University of Akron
190 East Buchtel Commons
Akron
OH 44325-3601
USA
;
    'Kim, Hoon'
;
Department of Polymer Science
University of Akron
Akron
OH 44325-3909
USA
;
    'Collins, Scott'
;
Department of Polymer Science
University of Akron
Akron
OH 44325-3909
USA
;
    'Youngs, Wiley J.'
;
Department of Chemistry
University of Akron
190 East Buchtel Commons
Akron
OH 44325-3601
USA
;
