#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:20:53 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178895 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/24/4112439.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_4112439
loop_
_publ_author_name
'Andrew D. Bolig'
'Eugene Y.-X. Chen'
_publ_section_title
;
 ansa-Zirconocene Ester Enolates: Synthesis, Structure, Reaction with
 Organo-Lewis Acids, and Application to Polymerization of Methacrylates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4897
_journal_page_last               4906
_journal_paper_doi               10.1021/ja031558k
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C49 H40 Al F15 O2 Zr'
_chemical_formula_weight         1064.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.463(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.806(4)
_cell_length_b                   17.103(2)
_cell_length_c                   20.876(3)
_cell_measurement_temperature    173(2)
_cell_volume                     8377(2)
_computing_cell_refinement       'Bruker SMART'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23610
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      0
_exptl_crystal_description       plates
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00197(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         5107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.417
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0688P)²+5.6792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3513
_reflns_number_total             5107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja031558ksi20040208_014127.cif
_cod_data_source_block           complex4
_cod_original_cell_volume        8376.7(19)
_cod_database_code               4112439
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.99446(2) 0.78350(3) 0.56054(3) 0.0297(2) Uani 1 1 d .
Al2 Al 1.21693(7) 0.68587(10) 0.72685(10) 0.0353(5) Uani 1 1 d .
O1 O 1.14523(16) 0.7074(2) 0.6506(2) 0.0361(10) Uani 1 1 d .
O2 O 1.05546(15) 0.7135(2) 0.5604(2) 0.0336(9) Uani 1 1 d .
C1 C 1.2442(2) 0.7845(3) 0.7871(3) 0.0373(14) Uani 1 1 d .
C2 C 1.2205(3) 0.8076(4) 0.8271(4) 0.0441(17) Uani 1 1 d .
C3 C 1.2387(3) 0.8686(4) 0.8766(4) 0.0506(17) Uani 1 1 d .
C4 C 1.2824(3) 0.9137(4) 0.8853(4) 0.0495(17) Uani 1 1 d .
C5 C 1.3071(3) 0.8965(4) 0.8461(4) 0.0455(17) Uani 1 1 d .
C6 C 1.2877(2) 0.8329(4) 0.7986(3) 0.0383(15) Uani 1 1 d .
C7 C 1.2643(2) 0.6511(4) 0.6861(3) 0.0388(15) Uani 1 1 d .
C8 C 1.2696(3) 0.6979(4) 0.6364(4) 0.0522(18) Uani 1 1 d .
C9 C 1.3043(3) 0.6801(5) 0.6096(4) 0.059(2) Uani 1 1 d .
C10 C 1.3347(3) 0.6127(5) 0.6319(4) 0.0562(19) Uani 1 1 d .
C11 C 1.3312(3) 0.5648(4) 0.6812(4) 0.0537(18) Uani 1 1 d .
C12 C 1.2967(2) 0.5846(4) 0.7071(4) 0.0435(16) Uani 1 1 d .
C13 C 1.2122(2) 0.6036(3) 0.7910(3) 0.0348(14) Uani 1 1 d .
C14 C 1.2597(3) 0.5896(4) 0.8619(4) 0.0429(16) Uani 1 1 d .
C15 C 1.2637(3) 0.5374(4) 0.9131(4) 0.0510(18) Uani 1 1 d .
C16 C 1.2170(4) 0.4919(4) 0.8937(4) 0.0579(19) Uani 1 1 d .
C17 C 1.1674(3) 0.5022(4) 0.8231(5) 0.0547(19) Uani 1 1 d .
C18 C 1.1667(3) 0.5572(3) 0.7751(4) 0.0413(16) Uani 1 1 d .
C19 C 1.1031(3) 0.6813(3) 0.5885(3) 0.0341(14) Uani 1 1 d .
C20 C 1.1097(2) 0.6144(3) 0.5477(3) 0.0388(15) Uani 1 1 d .
H20A H 1.1447 0.5845 0.5848 0.047 Uiso 1 1 calc R
C21 C 1.1177(3) 0.6465(4) 0.4854(4) 0.064(2) Uani 1 1 d .
H21A H 1.1512 0.6806 0.5083 0.096 Uiso 1 1 calc R
H21B H 1.0838 0.6764 0.4488 0.096 Uiso 1 1 calc R
H21C H 1.1231 0.6029 0.4594 0.096 Uiso 1 1 calc R
C22 C 1.0592(3) 0.5602(4) 0.5156(4) 0.0567(19) Uani 1 1 d .
H22A H 1.0557 0.5400 0.5570 0.085 Uiso 1 1 calc R
H22B H 1.0645 0.5165 0.4897 0.085 Uiso 1 1 calc R
H22C H 1.0244 0.5888 0.4794 0.085 Uiso 1 1 calc R
C23 C 1.0339(3) 0.8093(3) 0.6951(3) 0.0351(15) Uani 1 1 d .
H23A H 1.0658 0.8461 0.7275 0.042 Uiso 1 1 calc R
C24 C 1.0391(3) 0.7278(3) 0.6924(3) 0.0366(15) Uani 1 1 d .
H24A H 1.0757 0.6979 0.7202 0.044 Uiso 1 1 calc R
C25 C 0.9842(3) 0.6948(3) 0.6549(3) 0.0376(15) Uani 1 1 d .
C26 C 0.9652(3) 0.6163(4) 0.6397(4) 0.0494(18) Uani 1 1 d .
H26A H 0.9915 0.5744 0.6534 0.059 Uiso 1 1 calc R
C27 C 0.9086(3) 0.6024(4) 0.6053(4) 0.059(2) Uani 1 1 d .
H27A H 0.8951 0.5500 0.5959 0.070 Uiso 1 1 calc R
C28 C 0.8692(3) 0.6649(4) 0.5829(4) 0.059(2) Uani 1 1 d .
H28A H 0.8298 0.6531 0.5588 0.071 Uiso 1 1 calc R
C29 C 0.8855(3) 0.7405(4) 0.5945(4) 0.0499(17) Uani 1 1 d .
H29A H 0.8580 0.7812 0.5777 0.060 Uiso 1 1 calc R
C30 C 0.9444(2) 0.7579(3) 0.6323(3) 0.0368(15) Uani 1 1 d .
C31 C 0.9754(3) 0.8283(3) 0.6556(3) 0.0360(15) Uani 1 1 d .
C32 C 0.9505(3) 0.9100(3) 0.6428(3) 0.0417(16) Uani 1 1 d .
H32A H 0.9526 0.9286 0.6892 0.050 Uiso 1 1 calc R
H32B H 0.9100 0.9096 0.6005 0.050 Uiso 1 1 calc R
C33 C 0.9850(3) 0.9645(3) 0.6237(3) 0.0433(16) Uani 1 1 d .
H33A H 0.9661 1.0162 0.6077 0.052 Uiso 1 1 calc R
H33B H 1.0236 0.9722 0.6693 0.052 Uiso 1 1 calc R
C34 C 0.9892(3) 0.9293(3) 0.5607(3) 0.0380(15) Uani 1 1 d .
C35 C 1.0406(2) 0.9116(3) 0.5628(3) 0.0353(15) Uani 1 1 d .
C36 C 1.0991(3) 0.9230(3) 0.6191(4) 0.0426(16) Uani 1 1 d .
H36A H 1.1102 0.9458 0.6667 0.051 Uiso 1 1 calc R
C37 C 1.1388(3) 0.9011(4) 0.6042(4) 0.0461(17) Uani 1 1 d .
H37A H 1.1780 0.9088 0.6417 0.055 Uiso 1 1 calc R
C38 C 1.1233(3) 0.8671(4) 0.5341(4) 0.0467(17) Uani 1 1 d .
H38A H 1.1523 0.8531 0.5252 0.056 Uiso 1 1 calc R
C39 C 1.0680(3) 0.8539(3) 0.4793(4) 0.0448(17) Uani 1 1 d .
H39A H 1.0585 0.8302 0.4327 0.054 Uiso 1 1 calc R
C40 C 1.0247(3) 0.8755(3) 0.4916(3) 0.0368(15) Uani 1 1 d .
C41 C 0.9645(3) 0.8707(3) 0.4481(3) 0.0402(16) Uani 1 1 d .
H41A H 0.9405 0.8545 0.3937 0.048 Uiso 1 1 calc R
C42 C 0.9445(3) 0.9041(3) 0.4897(4) 0.0429(16) Uani 1 1 d .
H42A H 0.9034 0.9152 0.4690 0.051 Uiso 1 1 calc R
C43 C 0.9193(2) 0.7168(4) 0.4691(3) 0.0460(16) Uani 1 1 d .
H43A H 0.9094 0.7363 0.4193 0.069 Uiso 1 1 calc R
H43B H 0.8868 0.7238 0.4747 0.069 Uiso 1 1 calc R
H43C H 0.9290 0.6611 0.4732 0.069 Uiso 1 1 calc R
F2 F 1.17577(15) 0.7656(2) 0.8194(2) 0.0638(11) Uani 1 1 d .
F3 F 1.21509(18) 0.8863(2) 0.9166(2) 0.0757(13) Uani 1 1 d .
F4 F 1.30152(16) 0.9756(2) 0.9337(2) 0.0679(11) Uani 1 1 d .
F5 F 1.34990(15) 0.9403(2) 0.8536(2) 0.0650(11) Uani 1 1 d .
F6 F 1.31560(15) 0.8168(2) 0.7628(2) 0.0600(11) Uani 1 1 d .
F8 F 1.24013(15) 0.7664(2) 0.6129(2) 0.0643(11) Uani 1 1 d .
F9 F 1.30822(19) 0.7290(3) 0.5621(2) 0.0915(15) Uani 1 1 d .
F10 F 1.36856(16) 0.5940(3) 0.6069(2) 0.0787(13) Uani 1 1 d .
F11 F 1.36208(17) 0.4976(3) 0.7040(2) 0.0754(12) Uani 1 1 d .
F12 F 1.29481(15) 0.5330(2) 0.7546(2) 0.0600(11) Uani 1 1 d .
F14 F 1.30744(15) 0.6325(2) 0.8842(2) 0.0603(10) Uani 1 1 d .
F15 F 1.31170(18) 0.5269(2) 0.9814(2) 0.0755(12) Uani 1 1 d .
F16 F 1.2185(2) 0.4382(3) 0.9417(3) 0.0948(15) Uani 1 1 d .
F17 F 1.12123(19) 0.4595(2) 0.8037(3) 0.0883(14) Uani 1 1 d .
F18 F 1.11604(14) 0.5657(2) 0.7066(2) 0.0544(10) Uani 1 1 d .
C44 C 0.9389(9) 0.7661(13) 0.2727(12) 0.230(8) Uiso 1 1 d .
C45 C 0.9430(9) 0.6931(12) 0.2817(11) 0.222(8) Uiso 1 1 d .
C46 C 0.9769(7) 0.7220(11) 0.2584(10) 0.195(7) Uiso 1 1 d .
C47 C 1.0000 0.6587(16) 0.2500 0.207(10) Uiso 1 2 d S
C48 C 1.0000 0.8224(12) 0.2500 0.140(7) Uiso 1 2 d S
C49 C 0.9673(6) 0.8320(9) 0.2612(8) 0.155(5) Uiso 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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
O2 Zr1 C43 95.39(19) . .
O2 Zr1 C31 135.84(17) . .
C43 Zr1 C31 110.1(2) . .
O2 Zr1 C23 104.04(17) . .
C43 Zr1 C23 135.1(2) . .
C31 Zr1 C23 33.60(18) . .
O2 Zr1 C42 132.37(18) . .
C43 Zr1 C42 87.0(2) . .
C31 Zr1 C42 85.8(2) . .
C23 Zr1 C42 107.3(2) . .
O2 Zr1 C34 128.58(17) . .
C43 Zr1 C34 118.7(2) . .
C31 Zr1 C34 69.28(19) . .
C23 Zr1 C34 78.97(19) . .
C42 Zr1 C34 32.58(18) . .
O2 Zr1 C41 101.68(17) . .
C43 Zr1 C41 79.4(2) . .
C31 Zr1 C41 117.73(19) . .
C23 Zr1 C41 133.21(19) . .
C42 Zr1 C41 32.04(19) . .
C34 Zr1 C41 54.50(19) . .
O2 Zr1 C24 81.93(16) . .
C43 Zr1 C24 115.2(2) . .
C31 Zr1 C24 54.89(18) . .
C23 Zr1 C24 32.82(18) . .
C42 Zr1 C24 139.0(2) . .
C34 Zr1 C24 111.73(19) . .
C41 Zr1 C24 164.8(2) . .
O2 Zr1 C35 95.34(17) . .
C43 Zr1 C35 133.5(2) . .
C31 Zr1 C35 92.42(19) . .
C23 Zr1 C35 84.97(19) . .
C42 Zr1 C35 53.6(2) . .
C34 Zr1 C35 33.25(18) . .
C41 Zr1 C35 54.12(19) . .
C24 Zr1 C35 111.06(19) . .
O2 Zr1 C40 80.72(16) . .
C43 Zr1 C40 105.7(2) . .
C31 Zr1 C40 123.05(19) . .
C23 Zr1 C40 117.1(2) . .
C42 Zr1 C40 53.26(19) . .
C34 Zr1 C40 54.86(18) . .
C41 Zr1 C40 32.36(18) . .
C24 Zr1 C40 136.7(2) . .
C35 Zr1 C40 32.95(18) . .
O2 Zr1 C30 126.88(16) . .
C43 Zr1 C30 82.0(2) . .
C31 Zr1 C30 32.51(18) . .
C23 Zr1 C30 53.88(19) . .
C42 Zr1 C30 100.6(2) . .
C34 Zr1 C30 96.85(19) . .
C41 Zr1 C30 129.25(19) . .
C24 Zr1 C30 53.35(19) . .
C35 Zr1 C30 124.42(19) . .
C40 Zr1 C30 151.19(18) . .
O2 Zr1 C25 94.92(16) . .
C43 Zr1 C25 85.3(2) . .
C31 Zr1 C25 53.91(18) . .
C23 Zr1 C25 53.38(19) . .
C42 Zr1 C25 132.6(2) . .
C34 Zr1 C25 123.15(18) . .
C41 Zr1 C25 158.3(2) . .
C24 Zr1 C25 31.73(18) . .
C35 Zr1 C25 138.35(19) . .
C40 Zr1 C25 168.45(19) . .
C30 Zr1 C25 31.99(17) . .
O1 Al2 C1 104.5(2) . .
O1 Al2 C13 107.3(2) . .
C1 Al2 C13 108.2(2) . .
O1 Al2 C7 110.7(2) . .
C1 Al2 C7 113.9(3) . .
C13 Al2 C7 111.8(2) . .
C19 O1 Al2 143.6(4) . .
C19 O2 Zr1 155.9(4) . .
C2 C1 C6 112.8(6) . .
C2 C1 Al2 118.9(4) . .
C6 C1 Al2 128.2(5) . .
C3 C2 F2 115.9(5) . .
C3 C2 C1 125.3(6) . .
F2 C2 C1 118.7(5) . .
F3 C3 C2 122.5(6) . .
F3 C3 C4 119.1(6) . .
C2 C3 C4 118.4(6) . .
C5 C4 F4 119.7(6) . .
C5 C4 C3 120.1(6) . .
F4 C4 C3 120.3(6) . .
F5 C5 C4 120.9(6) . .
F5 C5 C6 120.5(6) . .
C4 C5 C6 118.6(6) . .
F6 C6 C5 115.9(5) . .
F6 C6 C1 119.3(6) . .
C5 C6 C1 124.7(6) . .
C12 C7 C8 113.9(6) . .
C12 C7 Al2 125.5(5) . .
C8 C7 Al2 120.5(5) . .
F8 C8 C7 118.9(6) . .
F8 C8 C9 117.4(6) . .
C7 C8 C9 123.7(6) . .
F9 C9 C10 120.0(6) . .
F9 C9 C8 120.7(7) . .
C10 C9 C8 119.4(6) . .
F10 C10 C9 120.6(7) . .
F10 C10 C11 120.1(6) . .
C9 C10 C11 119.3(6) . .
C10 C11 F11 119.2(6) . .
C10 C11 C12 119.9(6) . .
F11 C11 C12 120.9(6) . .
F12 C12 C7 119.9(5) . .
F12 C12 C11 116.2(6) . .
C7 C12 C11 123.9(6) . .
C18 C13 C14 112.7(6) . .
C18 C13 Al2 129.0(5) . .
C14 C13 Al2 118.2(4) . .
C15 C14 F14 115.8(6) . .
C15 C14 C13 126.1(6) . .
F14 C14 C13 118.1(5) . .
F15 C15 C14 122.8(7) . .
F15 C15 C16 118.7(7) . .
C14 C15 C16 118.5(7) . .
F16 C16 C15 121.4(7) . .
F16 C16 C17 119.6(7) . .
C15 C16 C17 119.0(6) . .
F17 C17 C18 121.3(7) . .
F17 C17 C16 119.9(7) . .
C18 C17 C16 118.8(6) . .
C17 C18 C13 124.8(6) . .
C17 C18 F18 116.1(6) . .
C13 C18 F18 119.0(6) . .
O2 C19 O1 119.0(5) . .
O2 C19 C20 119.5(5) . .
O1 C19 C20 121.5(5) . .
C19 C20 C22 110.7(5) . .
C19 C20 C21 109.1(5) . .
C22 C20 C21 111.6(5) . .
C24 C23 C31 108.5(5) . .
C24 C23 Zr1 76.5(3) . .
C31 C23 Zr1 72.8(3) . .
C23 C24 C25 108.4(5) . .
C23 C24 Zr1 70.7(3) . .
C25 C24 Zr1 78.1(3) . .
C24 C25 C26 131.9(6) . .
C24 C25 C30 107.2(5) . .
C26 C25 C30 120.9(6) . .
C24 C25 Zr1 70.2(3) . .
C26 C25 Zr1 124.0(4) . .
C30 C25 Zr1 72.1(3) . .
C27 C26 C25 118.2(6) . .
C26 C27 C28 120.9(6) . .
C29 C28 C27 122.6(7) . .
C28 C29 C30 118.5(6) . .
C31 C30 C29 133.0(6) . .
C31 C30 C25 108.1(5) . .
C29 C30 C25 118.9(6) . .
C31 C30 Zr1 68.5(3) . .
C29 C30 Zr1 122.5(4) . .
C25 C30 Zr1 75.9(3) . .
C30 C31 C23 107.7(5) . .
C30 C31 C32 126.3(5) . .
C23 C31 C32 126.0(5) . .
C30 C31 Zr1 79.0(3) . .
C23 C31 Zr1 73.6(3) . .
C32 C31 Zr1 115.1(4) . .
C31 C32 C33 108.4(5) . .
C34 C33 C32 109.7(5) . .
C42 C34 C35 105.7(5) . .
C42 C34 C33 127.4(6) . .
C35 C34 C33 126.9(6) . .
C42 C34 Zr1 73.1(3) . .
C35 C34 Zr1 74.5(3) . .
C33 C34 Zr1 115.6(4) . .
C36 C35 C34 132.4(6) . .
C36 C35 C40 119.6(5) . .
C34 C35 C40 108.0(5) . .
C36 C35 Zr1 118.7(4) . .
C34 C35 Zr1 72.3(3) . .
C40 C35 Zr1 74.8(3) . .
C37 C36 C35 119.0(6) . .
C36 C37 C38 121.5(6) . .
C39 C38 C37 121.5(6) . .
C38 C39 C40 119.7(6) . .
C39 C40 C41 134.5(6) . .
C39 C40 C35 118.8(6) . .
C41 C40 C35 106.7(5) . .
C39 C40 Zr1 120.8(4) . .
C41 C40 Zr1 72.1(3) . .
C35 C40 Zr1 72.2(3) . .
C42 C41 C40 108.0(5) . .
C42 C41 Zr1 72.7(3) . .
C40 C41 Zr1 75.6(3) . .
C41 C42 C34 111.5(6) . .
C41 C42 Zr1 75.3(3) . .
C34 C42 Zr1 74.3(3) . .
C45 C44 C49 141(2) . .
C45 C44 C46 59.9(14) . .
C49 C44 C46 81.4(15) . .
C44 C45 C46 67.3(15) . .
C47 C46 C45 103.3(17) . .
C47 C46 C44 156.0(19) . .
C45 C46 C44 52.9(12) . .
C47 C46 C46 55.2(10) . 2_755
C45 C46 C46 157.6(15) . 2_755
C44 C46 C46 148.7(13) . 2_755
C47 C46 C48 121.6(15) . .
C45 C46 C48 134.5(17) . .
C44 C46 C48 82.3(14) . .
C46 C46 C48 66.4(6) 2_755 .
C47 C46 C49 154.4(16) . .
C45 C46 C49 102.1(15) . .
C44 C46 C49 49.6(11) . .
C46 C46 C49 99.2(7) 2_755 .
C48 C46 C49 32.8(6) . .
C46 C47 C46 70(2) 2_755 .
C49 C48 C49 162(3) 2_755 .
C49 C48 C46 122.4(19) 2_755 .
C49 C48 C46 75.2(15) . .
C49 C48 C46 75.2(15) 2_755 2_755
C49 C48 C46 122.4(19) . 2_755
C46 C48 C46 47.2(12) . 2_755
C48 C49 C44 121(2) . .
C48 C49 C46 72.1(15) . .
C44 C49 C46 49.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 2.077(4) .
Zr1 C43 2.243(6) .
Zr1 C31 2.436(6) .
Zr1 C23 2.446(5) .
Zr1 C42 2.483(6) .
Zr1 C34 2.498(6) .
Zr1 C41 2.515(6) .
Zr1 C24 2.521(5) .
Zr1 C35 2.526(5) .
Zr1 C40 2.560(5) .
Zr1 C30 2.570(5) .
Zr1 C25 2.621(6) .
Al2 O1 1.799(4) .
Al2 C1 1.995(6) .
Al2 C13 1.995(6) .
Al2 C7 2.004(6) .
O1 C19 1.274(6) .
O2 C19 1.253(6) .
C1 C2 1.371(8) .
C1 C6 1.377(8) .
C2 C3 1.360(9) .
C2 F2 1.367(7) .
C3 F3 1.345(7) .
C3 C4 1.366(9) .
C4 C5 1.356(9) .
C4 F4 1.361(7) .
C5 F5 1.341(7) .
C5 C6 1.371(8) .
C6 F6 1.363(7) .
C7 C12 1.370(8) .
C7 C8 1.380(8) .
C8 F8 1.361(7) .
C8 C9 1.383(9) .
C9 F9 1.347(7) .
C9 C10 1.354(10) .
C10 F10 1.339(7) .
C10 C11 1.358(9) .
C11 F11 1.359(7) .
C11 C12 1.372(8) .
C12 F12 1.350(7) .
C13 C18 1.375(8) .
C13 C14 1.377(8) .
C14 C15 1.350(9) .
C14 F14 1.361(7) .
C15 F15 1.343(7) .
C15 C16 1.375(9) .
C16 F16 1.343(7) .
C16 C17 1.386(9) .
C17 F17 1.337(7) .
C17 C18 1.366(9) .
C18 F18 1.375(7) .
C19 C20 1.494(8) .
C20 C22 1.508(8) .
C20 C21 1.532(9) .
C23 C24 1.405(8) .
C23 C31 1.411(8) .
C24 C25 1.409(8) .
C25 C26 1.415(8) .
C25 C30 1.431(8) .
C26 C27 1.355(9) .
C27 C28 1.419(10) .
C28 C29 1.347(9) .
C29 C30 1.418(8) .
C30 C31 1.407(8) .
C31 C32 1.518(8) .
C32 C33 1.534(8) .
C33 C34 1.507(8) .
C34 C42 1.397(8) .
C34 C35 1.437(8) .
C35 C36 1.420(8) .
C35 C40 1.443(8) .
C36 C37 1.351(8) .
C37 C38 1.409(9) .
C38 C39 1.355(8) .
C39 C40 1.409(8) .
C40 C41 1.415(8) .
C41 C42 1.380(8) .
C44 C45 1.26(2) .
C44 C49 1.47(2) .
C44 C46 1.45(2) .
C45 C46 1.36(2) .
C46 C47 1.32(2) .
C46 C46 1.50(3) 2_755
C46 C48 1.88(2) .
C46 C49 1.91(2) .
C47 C46 1.32(2) 2_755
C48 C49 1.067(15) 2_755
C48 C49 1.067(15) .
C48 C46 1.88(2) 2_755
