# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_erk6937

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H24 B F15 Zr'
_chemical_formula_weight         855.59

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'
F F 0.0171 0.0103 '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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3106(2)
_cell_length_b                   12.2167(3)
_cell_length_c                   17.4089(4)
_cell_angle_alpha                107.9730(10)
_cell_angle_beta                 90.0900(10)
_cell_angle_gamma                97.935(2)
_cell_volume                     1663.31(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3901
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9570
_exptl_absorpt_correction_T_max  0.9956
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius Fr591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15086
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5742
_reflns_number_gt                4793
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 

 One disordered over two positions tBu groupe was found in 
 the asymmetrical unit. Several restraints (SADI, SAME, ISOR and SIMU) were
 used in order to improve refinement stability. 
;

_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+5.7443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5742
_refine_ls_number_parameters     516
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1212
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.84403(6) 0.67049(4) 0.71799(3) 0.03069(14) Uani 1 1 d . . .
C1 C 1.0184(5) 0.7362(4) 0.8263(3) 0.0305(10) Uani 1 1 d . A .
B1 B 0.8160(6) 1.0674(4) 0.7451(3) 0.0281(11) Uani 1 1 d . . .
C2 C 1.0288(5) 0.8289(4) 0.8047(3) 0.0299(10) Uani 1 1 d . . .
C3 C 1.0192(5) 0.9128(4) 0.7704(3) 0.0308(10) Uani 1 1 d . . .
C4 C 0.8990(5) 0.9977(4) 0.8004(3) 0.0304(10) Uani 1 1 d . . .
H4A H 0.9523 1.0582 0.8480 0.037 Uiso 1 1 calc R . .
H4B H 0.8079 0.9554 0.8201 0.037 Uiso 1 1 calc R . .
C5 C 1.1030(6) 0.7180(4) 0.8985(3) 0.0405(12) Uani 1 1 d D . .
C6 C 1.174(3) 0.6036(11) 0.8738(8) 0.080(5) Uani 0.62(3) 1 d PD A 1
H6A H 1.2485 0.6029 0.8307 0.120 Uiso 0.62(3) 1 calc PR A 1
H6B H 1.0872 0.5387 0.8551 0.120 Uiso 0.62(3) 1 calc PR A 1
H6C H 1.2329 0.5967 0.9200 0.120 Uiso 0.62(3) 1 calc PR A 1
C7 C 0.9931(16) 0.723(2) 0.9670(9) 0.094(7) Uani 0.62(3) 1 d PDU A 1
H7A H 1.0517 0.7110 1.0113 0.142 Uiso 0.62(3) 1 calc PR A 1
H7B H 0.8999 0.6625 0.9491 0.142 Uiso 0.62(3) 1 calc PR A 1
H7C H 0.9563 0.7983 0.9850 0.142 Uiso 0.62(3) 1 calc PR A 1
C8 C 1.2468(16) 0.8158(12) 0.9277(9) 0.062(4) Uani 0.62(3) 1 d PDU A 1
H8A H 1.3187 0.8144 0.8837 0.094 Uiso 0.62(3) 1 calc PR A 1
H8B H 1.3058 0.8049 0.9722 0.094 Uiso 0.62(3) 1 calc PR A 1
H8C H 1.2069 0.8902 0.9456 0.094 Uiso 0.62(3) 1 calc PR A 1
C6A C 1.060(4) 0.5912(13) 0.8969(18) 0.081(10) Uani 0.38(3) 1 d PD A 2
H601 H 0.9430 0.5707 0.8948 0.122 Uiso 0.38(3) 1 calc PR A 2
H602 H 1.1065 0.5819 0.9453 0.122 Uiso 0.38(3) 1 calc PR A 2
H603 H 1.1042 0.5408 0.8496 0.122 Uiso 0.38(3) 1 calc PR A 2
C7A C 1.028(4) 0.792(3) 0.9730(12) 0.091(9) Uani 0.38(3) 1 d PDU A 2
H701 H 0.9130 0.7626 0.9724 0.136 Uiso 0.38(3) 1 calc PR A 2
H702 H 1.0399 0.8720 0.9725 0.136 Uiso 0.38(3) 1 calc PR A 2
H703 H 1.0821 0.7888 1.0214 0.136 Uiso 0.38(3) 1 calc PR A 2
C8A C 1.2808(15) 0.755(4) 0.900(2) 0.093(9) Uani 0.38(3) 1 d PDU A 2
H801 H 1.3330 0.7426 0.9455 0.140 Uiso 0.38(3) 1 calc PR A 2
H802 H 1.3019 0.8366 0.9038 0.140 Uiso 0.38(3) 1 calc PR A 2
H803 H 1.3239 0.7093 0.8500 0.140 Uiso 0.38(3) 1 calc PR A 2
C9 C 1.1478(6) 0.9355(4) 0.7145(3) 0.0391(11) Uani 1 1 d . . .
H9A H 1.2217 0.8784 0.7063 0.059 Uiso 1 1 calc R . .
H9B H 1.2078 1.0129 0.7382 0.059 Uiso 1 1 calc R . .
H9C H 1.0969 0.9299 0.6630 0.059 Uiso 1 1 calc R . .
C11 C 1.0832(8) 0.5716(8) 0.6646(4) 0.077(2) Uani 1 1 d . . .
H11 H 1.1777 0.5866 0.6980 0.092 Uiso 1 1 calc R . .
C12 C 0.9546(11) 0.4867(6) 0.6586(4) 0.075(2) Uani 1 1 d . . .
H12 H 0.9429 0.4350 0.6893 0.091 Uiso 1 1 calc R . .
C13 C 0.8461(9) 0.4894(6) 0.6009(5) 0.074(2) Uani 1 1 d . . .
H13 H 0.7494 0.4372 0.5833 0.088 Uiso 1 1 calc R . .
C14 C 0.8989(10) 0.5785(7) 0.5732(4) 0.074(2) Uani 1 1 d . . .
H14 H 0.8441 0.6007 0.5344 0.088 Uiso 1 1 calc R . .
C15 C 1.0491(11) 0.6323(6) 0.6120(5) 0.082(3) Uani 1 1 d . . .
H15 H 1.1145 0.6968 0.6042 0.099 Uiso 1 1 calc R . .
C16 C 0.5479(6) 0.5953(5) 0.7002(3) 0.0465(13) Uani 1 1 d . . .
H16 H 0.5035 0.5632 0.6469 0.056 Uiso 1 1 calc R . .
C17 C 0.5591(6) 0.7117(5) 0.7492(3) 0.0453(13) Uani 1 1 d . . .
H17 H 0.5214 0.7718 0.7343 0.054 Uiso 1 1 calc R . .
C18 C 0.6347(6) 0.7237(5) 0.8229(3) 0.0512(14) Uani 1 1 d . . .
H18 H 0.6573 0.7930 0.8663 0.061 Uiso 1 1 calc R . .
C19 C 0.6710(7) 0.6160(6) 0.8217(4) 0.0556(16) Uani 1 1 d . . .
H19 H 0.7232 0.5994 0.8638 0.067 Uiso 1 1 calc R . .
C20 C 0.6166(7) 0.5364(5) 0.7469(4) 0.0544(15) Uani 1 1 d . . .
H20 H 0.6244 0.4566 0.7304 0.065 Uiso 1 1 calc R . .
C21 C 0.6846(5) 0.9853(4) 0.6707(3) 0.0282(9) Uani 1 1 d . . .
F22 F 0.7924(3) 0.8072(2) 0.64904(15) 0.0341(6) Uani 1 1 d . . .
C22 C 0.6736(5) 0.8681(4) 0.6322(3) 0.0282(9) Uani 1 1 d . . .
F23 F 0.5595(4) 0.6853(2) 0.54089(17) 0.0489(8) Uani 1 1 d . . .
C23 C 0.5579(6) 0.8001(4) 0.5741(3) 0.0355(11) Uani 1 1 d . . .
F24 F 0.3215(4) 0.7895(3) 0.49567(18) 0.0561(8) Uani 1 1 d . . .
C24 C 0.4382(6) 0.8519(4) 0.5510(3) 0.0370(11) Uani 1 1 d . . .
F25 F 0.3282(3) 1.0241(3) 0.56275(17) 0.0481(7) Uani 1 1 d . . .
C25 C 0.4425(5) 0.9708(4) 0.5853(3) 0.0342(10) Uani 1 1 d . . .
F26 F 0.5613(3) 1.1493(2) 0.66910(17) 0.0438(7) Uani 1 1 d . . .
C26 C 0.5627(5) 1.0321(4) 0.6418(3) 0.0307(10) Uani 1 1 d . . .
C31 C 0.9590(5) 1.1463(4) 0.7102(3) 0.0271(9) Uani 1 1 d . . .
F32 F 0.8700(3) 1.0684(3) 0.57161(15) 0.0446(7) Uani 1 1 d . . .
C32 C 0.9759(5) 1.1407(4) 0.6302(3) 0.0298(10) Uani 1 1 d . . .
F33 F 1.1056(4) 1.1931(3) 0.52280(17) 0.0516(8) Uani 1 1 d . . .
C33 C 1.0999(6) 1.2032(4) 0.6015(3) 0.0342(10) Uani 1 1 d . . .
F34 F 1.3422(4) 1.3367(3) 0.6287(2) 0.0584(9) Uani 1 1 d . . .
C34 C 1.2191(6) 1.2766(4) 0.6555(3) 0.0380(11) Uani 1 1 d . . .
F35 F 1.3273(4) 1.3570(3) 0.78858(19) 0.0578(9) Uani 1 1 d . . .
C35 C 1.2098(6) 1.2853(4) 0.7354(3) 0.0386(11) Uani 1 1 d . . .
F36 F 1.0854(4) 1.2388(3) 0.84129(16) 0.0488(8) Uani 1 1 d . . .
C36 C 1.0840(6) 1.2227(4) 0.7607(3) 0.0333(10) Uani 1 1 d . . .
C41 C 0.6986(5) 1.1484(4) 0.8113(3) 0.0274(9) Uani 1 1 d . . .
F42 F 0.5354(3) 0.9763(2) 0.81929(18) 0.0456(7) Uani 1 1 d . . .
C42 C 0.5696(6) 1.0939(4) 0.8438(3) 0.0316(10) Uani 1 1 d . . .
F43 F 0.3422(4) 1.0901(3) 0.9245(2) 0.0636(10) Uani 1 1 d . . .
C43 C 0.4644(6) 1.1502(4) 0.8976(3) 0.0387(11) Uani 1 1 d . . .
F44 F 0.3887(4) 1.3266(3) 0.9799(2) 0.0645(10) Uani 1 1 d . . .
C44 C 0.4876(6) 1.2697(4) 0.9256(3) 0.0412(12) Uani 1 1 d . . .
F45 F 0.6347(5) 1.4449(2) 0.9230(2) 0.0647(10) Uani 1 1 d . . .
C45 C 0.6117(6) 1.3278(4) 0.8963(3) 0.0394(11) Uani 1 1 d . . .
F46 F 0.8221(4) 1.3365(2) 0.81184(19) 0.0528(8) Uani 1 1 d . . .
C46 C 0.7108(6) 1.2686(4) 0.8402(3) 0.0334(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C1 2.244(5) . ?
Zr1 C2 2.398(4) . ?
Zr1 F22 2.418(3) . ?
Zr1 C12 2.469(6) . ?
Zr1 C20 2.483(5) . ?
Zr1 C16 2.489(5) . ?
Zr1 C14 2.494(6) . ?
Zr1 C15 2.495(6) . ?
Zr1 C11 2.500(6) . ?
Zr1 C19 2.501(5) . ?
Zr1 C13 2.505(6) . ?
Zr1 C17 2.514(5) . ?
Zr1 C18 2.526(5) . ?
C1 C2 1.291(6) . ?
C1 C5 1.529(6) . ?
B1 C31 1.661(6) . ?
B1 C21 1.664(6) . ?
B1 C4 1.671(6) . ?
B1 C41 1.681(6) . ?
C2 C3 1.347(6) . ?
C3 C9 1.501(6) . ?
C3 C4 1.516(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C8A 1.483(12) . ?
C5 C7 1.494(10) . ?
C5 C7A 1.525(13) . ?
C5 C8 1.531(10) . ?
C5 C6A 1.532(12) . ?
C5 C6 1.534(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C6A H601 0.9700 . ?
C6A H602 0.9700 . ?
C6A H603 0.9700 . ?
C7A H701 0.9700 . ?
C7A H702 0.9700 . ?
C7A H703 0.9700 . ?
C8A H801 0.9700 . ?
C8A H802 0.9700 . ?
C8A H803 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C11 C12 1.362(10) . ?
C11 C15 1.395(11) . ?
C11 H11 0.9400 . ?
C12 C13 1.360(10) . ?
C12 H12 0.9400 . ?
C13 C14 1.343(10) . ?
C13 H13 0.9400 . ?
C14 C15 1.394(10) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C17 1.405(7) . ?
C16 C20 1.406(8) . ?
C16 H16 0.9400 . ?
C17 C18 1.386(8) . ?
C17 H17 0.9400 . ?
C18 C19 1.384(8) . ?
C18 H18 0.9400 . ?
C19 C20 1.392(8) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.371(6) . ?
C21 C26 1.394(6) . ?
F22 C22 1.397(5) . ?
C22 C23 1.377(6) . ?
F23 C23 1.345(5) . ?
C23 C24 1.371(7) . ?
F24 C24 1.337(5) . ?
C24 C25 1.386(7) . ?
F25 C25 1.345(5) . ?
C25 C26 1.364(6) . ?
F26 C26 1.364(5) . ?
C31 C32 1.381(6) . ?
C31 C36 1.395(6) . ?
F32 C32 1.349(5) . ?
C32 C33 1.383(6) . ?
F33 C33 1.339(5) . ?
C33 C34 1.378(7) . ?
F34 C34 1.345(5) . ?
C34 C35 1.365(7) . ?
F35 C35 1.356(5) . ?
C35 C36 1.364(6) . ?
F36 C36 1.355(5) . ?
C41 C46 1.387(6) . ?
C41 C42 1.397(6) . ?
F42 C42 1.356(5) . ?
C42 C43 1.373(6) . ?
F43 C43 1.341(5) . ?
C43 C44 1.375(7) . ?
F44 C44 1.345(5) . ?
C44 C45 1.359(7) . ?
F45 C45 1.347(5) . ?
C45 C46 1.373(7) . ?
F46 C46 1.352(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Zr1 C2 32.06(15) . . ?
C1 Zr1 F22 117.44(13) . . ?
C2 Zr1 F22 85.41(12) . . ?
C1 Zr1 C12 95.3(2) . . ?
C2 Zr1 C12 116.0(2) . . ?
F22 Zr1 C12 126.45(18) . . ?
C1 Zr1 C20 108.14(19) . . ?
C2 Zr1 C20 132.11(19) . . ?
F22 Zr1 C20 120.63(15) . . ?
C12 Zr1 C20 81.9(3) . . ?
C1 Zr1 C16 133.06(17) . . ?
C2 Zr1 C16 139.72(16) . . ?
F22 Zr1 C16 87.89(14) . . ?
C12 Zr1 C16 99.7(3) . . ?
C20 Zr1 C16 32.86(18) . . ?
C1 Zr1 C14 129.2(2) . . ?
C2 Zr1 C14 121.5(2) . . ?
F22 Zr1 C14 73.99(18) . . ?
C12 Zr1 C14 52.7(2) . . ?
C20 Zr1 C14 104.9(3) . . ?
C16 Zr1 C14 94.3(2) . . ?
C1 Zr1 C15 97.7(3) . . ?
C2 Zr1 C15 91.0(2) . . ?
F22 Zr1 C15 79.8(2) . . ?
C12 Zr1 C15 53.2(2) . . ?
C20 Zr1 C15 130.1(2) . . ?
C16 Zr1 C15 126.7(3) . . ?
C14 Zr1 C15 32.4(2) . . ?
C1 Zr1 C11 78.61(19) . . ?
C2 Zr1 C11 88.5(2) . . ?
F22 Zr1 C11 111.8(2) . . ?
C12 Zr1 C11 31.8(2) . . ?
C20 Zr1 C11 112.7(3) . . ?
C16 Zr1 C11 130.4(2) . . ?
C14 Zr1 C11 53.2(2) . . ?
C15 Zr1 C11 32.4(2) . . ?
C1 Zr1 C19 79.56(17) . . ?
C2 Zr1 C19 99.75(18) . . ?
F22 Zr1 C19 125.92(16) . . ?
C12 Zr1 C19 99.5(2) . . ?
C20 Zr1 C19 32.43(19) . . ?
C16 Zr1 C19 54.24(19) . . ?
C14 Zr1 C19 136.7(3) . . ?
C15 Zr1 C19 152.5(2) . . ?
C11 Zr1 C19 122.0(3) . . ?
C1 Zr1 C13 126.7(2) . . ?
C2 Zr1 C13 140.2(2) . . ?
F22 Zr1 C13 101.1(2) . . ?
C12 Zr1 C13 31.7(2) . . ?
C20 Zr1 C13 77.9(2) . . ?
C16 Zr1 C13 80.1(2) . . ?
C14 Zr1 C13 31.2(2) . . ?
C15 Zr1 C13 52.6(2) . . ?
C11 Zr1 C13 52.4(2) . . ?
C19 Zr1 C13 107.3(2) . . ?
C1 Zr1 C17 113.66(17) . . ?
C2 Zr1 C17 108.08(16) . . ?
F22 Zr1 C17 73.92(14) . . ?
C12 Zr1 C17 131.8(3) . . ?
C20 Zr1 C17 53.42(18) . . ?
C16 Zr1 C17 32.62(17) . . ?
C14 Zr1 C17 117.0(2) . . ?
C15 Zr1 C17 145.8(3) . . ?
C11 Zr1 C17 163.0(2) . . ?
C19 Zr1 C17 53.14(19) . . ?
C13 Zr1 C17 111.5(2) . . ?
C1 Zr1 C18 83.13(17) . . ?
C2 Zr1 C18 87.38(16) . . ?
F22 Zr1 C18 95.86(16) . . ?
C12 Zr1 C18 131.1(2) . . ?
C20 Zr1 C18 53.27(19) . . ?
C16 Zr1 C18 53.89(18) . . ?
C14 Zr1 C18 147.4(2) . . ?
C15 Zr1 C18 175.5(2) . . ?
C11 Zr1 C18 151.6(3) . . ?
C19 Zr1 C18 31.96(19) . . ?
C13 Zr1 C18 130.1(2) . . ?
C17 Zr1 C18 31.92(18) . . ?
C2 C1 C5 128.8(4) . . ?
C2 C1 Zr1 80.6(3) . . ?
C5 C1 Zr1 150.6(3) . . ?
C31 B1 C21 110.5(4) . . ?
C31 B1 C4 110.8(4) . . ?
C21 B1 C4 116.0(4) . . ?
C31 B1 C41 113.2(3) . . ?
C21 B1 C41 103.5(3) . . ?
C4 B1 C41 102.5(3) . . ?
C1 C2 C3 168.9(5) . . ?
C1 C2 Zr1 67.4(3) . . ?
C3 C2 Zr1 101.5(3) . . ?
C2 C3 C9 119.3(4) . . ?
C2 C3 C4 119.7(4) . . ?
C9 C3 C4 120.0(4) . . ?
C3 C4 B1 125.1(4) . . ?
C3 C4 H4A 106.1 . . ?
B1 C4 H4A 106.1 . . ?
C3 C4 H4B 106.1 . . ?
B1 C4 H4B 106.1 . . ?
H4A C4 H4B 106.3 . . ?
C8A C5 C7 130.1(15) . . ?
C8A C5 C7A 111.5(16) . . ?
C7 C5 C7A 31.8(11) . . ?
C8A C5 C1 110.3(11) . . ?
C7 C5 C1 112.4(8) . . ?
C7A C5 C1 105.4(11) . . ?
C8A C5 C8 32.4(12) . . ?
C7 C5 C8 108.5(8) . . ?
C7A C5 C8 82.0(14) . . ?
C1 C5 C8 107.4(6) . . ?
C8A C5 C6A 112.6(12) . . ?
C7 C5 C6A 75.4(12) . . ?
C7A C5 C6A 106.8(13) . . ?
C1 C5 C6A 109.9(8) . . ?
C8 C5 C6A 137.3(9) . . ?
C8A C5 C6 75.8(12) . . ?
C7 C5 C6 110.4(8) . . ?
C7A C5 C6 137.1(11) . . ?
C1 C5 C6 111.3(6) . . ?
C8 C5 C6 106.5(7) . . ?
C6A C5 C6 39.7(10) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6A H601 109.5 . . ?
C5 C6A H602 109.5 . . ?
H601 C6A H602 109.5 . . ?
C5 C6A H603 109.5 . . ?
H601 C6A H603 109.5 . . ?
H602 C6A H603 109.5 . . ?
C5 C7A H701 109.5 . . ?
C5 C7A H702 109.5 . . ?
H701 C7A H702 109.5 . . ?
C5 C7A H703 109.5 . . ?
H701 C7A H703 109.5 . . ?
H702 C7A H703 109.5 . . ?
C5 C8A H801 109.5 . . ?
C5 C8A H802 109.5 . . ?
H801 C8A H802 109.5 . . ?
C5 C8A H803 109.5 . . ?
H801 C8A H803 109.5 . . ?
H802 C8A H803 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C11 C15 107.6(6) . . ?
C12 C11 Zr1 72.8(3) . . ?
C15 C11 Zr1 73.6(4) . . ?
C12 C11 H11 126.2 . . ?
C15 C11 H11 126.2 . . ?
Zr1 C11 H11 119.3 . . ?
C13 C12 C11 108.5(7) . . ?
C13 C12 Zr1 75.6(4) . . ?
C11 C12 Zr1 75.4(4) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
Zr1 C12 H12 115.4 . . ?
C14 C13 C12 109.2(7) . . ?
C14 C13 Zr1 74.0(3) . . ?
C12 C13 Zr1 72.7(3) . . ?
C14 C13 H13 125.4 . . ?
C12 C13 H13 125.4 . . ?
Zr1 C13 H13 119.7 . . ?
C13 C14 C15 108.1(7) . . ?
C13 C14 Zr1 74.9(4) . . ?
C15 C14 Zr1 73.8(3) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Zr1 C14 H14 117.4 . . ?
C14 C15 C11 106.5(6) . . ?
C14 C15 Zr1 73.7(4) . . ?
C11 C15 Zr1 74.0(3) . . ?
C14 C15 H15 126.7 . . ?
C11 C15 H15 126.7 . . ?
Zr1 C15 H15 117.7 . . ?
C17 C16 C20 106.1(5) . . ?
C17 C16 Zr1 74.7(3) . . ?
C20 C16 Zr1 73.3(3) . . ?
C17 C16 H16 127.0 . . ?
C20 C16 H16 127.0 . . ?
Zr1 C16 H16 117.3 . . ?
C18 C17 C16 109.0(5) . . ?
C18 C17 Zr1 74.5(3) . . ?
C16 C17 Zr1 72.7(3) . . ?
C18 C17 H17 125.5 . . ?
C16 C17 H17 125.5 . . ?
Zr1 C17 H17 119.1 . . ?
C19 C18 C17 108.2(5) . . ?
C19 C18 Zr1 73.0(3) . . ?
C17 C18 Zr1 73.6(3) . . ?
C19 C18 H18 125.9 . . ?
C17 C18 H18 125.9 . . ?
Zr1 C18 H18 119.3 . . ?
C18 C19 C20 108.0(5) . . ?
C18 C19 Zr1 75.0(3) . . ?
C20 C19 Zr1 73.1(3) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 H19 126.0 . . ?
Zr1 C19 H19 117.9 . . ?
C19 C20 C16 108.8(5) . . ?
C19 C20 Zr1 74.5(3) . . ?
C16 C20 Zr1 73.8(3) . . ?
C19 C20 H20 125.6 . . ?
C16 C20 H20 125.6 . . ?
Zr1 C20 H20 118.0 . . ?
C22 C21 C26 111.1(4) . . ?
C22 C21 B1 127.7(4) . . ?
C26 C21 B1 121.2(4) . . ?
C22 F22 Zr1 143.5(2) . . ?
C21 C22 C23 127.0(4) . . ?
C21 C22 F22 119.4(4) . . ?
C23 C22 F22 113.6(4) . . ?
F23 C23 C24 120.1(4) . . ?
F23 C23 C22 121.4(4) . . ?
C24 C23 C22 118.5(4) . . ?
F24 C24 C23 120.9(4) . . ?
F24 C24 C25 120.7(4) . . ?
C23 C24 C25 118.4(4) . . ?
F25 C25 C26 121.0(4) . . ?
F25 C25 C24 119.6(4) . . ?
C26 C25 C24 119.4(4) . . ?
F26 C26 C25 115.0(4) . . ?
F26 C26 C21 119.3(4) . . ?
C25 C26 C21 125.6(4) . . ?
C32 C31 C36 112.2(4) . . ?
C32 C31 B1 125.9(4) . . ?
C36 C31 B1 121.8(4) . . ?
F32 C32 C31 121.1(4) . . ?
F32 C32 C33 113.7(4) . . ?
C31 C32 C33 125.2(4) . . ?
F33 C33 C34 120.0(4) . . ?
F33 C33 C32 121.1(4) . . ?
C34 C33 C32 118.9(4) . . ?
F34 C34 C35 121.5(4) . . ?
F34 C34 C33 119.8(4) . . ?
C35 C34 C33 118.7(4) . . ?
F35 C35 C36 121.0(4) . . ?
F35 C35 C34 118.9(4) . . ?
C36 C35 C34 120.1(4) . . ?
F36 C36 C35 115.4(4) . . ?
F36 C36 C31 119.8(4) . . ?
C35 C36 C31 124.8(4) . . ?
C46 C41 C42 112.0(4) . . ?
C46 C41 B1 128.3(4) . . ?
C42 C41 B1 119.7(4) . . ?
F42 C42 C43 114.8(4) . . ?
F42 C42 C41 119.9(4) . . ?
C43 C42 C41 125.2(4) . . ?
F43 C43 C42 120.9(4) . . ?
F43 C43 C44 119.8(4) . . ?
C42 C43 C44 119.3(4) . . ?
F44 C44 C45 121.5(4) . . ?
F44 C44 C43 120.3(5) . . ?
C45 C44 C43 118.2(4) . . ?
F45 C45 C44 118.6(4) . . ?
F45 C45 C46 120.5(5) . . ?
C44 C45 C46 120.9(4) . . ?
F46 C46 C45 115.0(4) . . ?
F46 C46 C41 120.7(4) . . ?
C45 C46 C41 124.3(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F22 Zr1 C1 C2 -3.0(3) . . . . ?
C12 Zr1 C1 C2 133.1(3) . . . . ?
C20 Zr1 C1 C2 -143.7(3) . . . . ?
C16 Zr1 C1 C2 -118.4(3) . . . . ?
C14 Zr1 C1 C2 88.3(4) . . . . ?
C15 Zr1 C1 C2 79.5(3) . . . . ?
C11 Zr1 C1 C2 105.8(4) . . . . ?
C19 Zr1 C1 C2 -128.2(3) . . . . ?
C13 Zr1 C1 C2 128.0(3) . . . . ?
C17 Zr1 C1 C2 -86.5(3) . . . . ?
C18 Zr1 C1 C2 -96.1(3) . . . . ?
C2 Zr1 C1 C5 177.3(8) . . . . ?
F22 Zr1 C1 C5 174.3(6) . . . . ?
C12 Zr1 C1 C5 -49.6(7) . . . . ?
C20 Zr1 C1 C5 33.6(7) . . . . ?
C16 Zr1 C1 C5 58.9(7) . . . . ?
C14 Zr1 C1 C5 -94.4(7) . . . . ?
C15 Zr1 C1 C5 -103.2(7) . . . . ?
C11 Zr1 C1 C5 -76.9(7) . . . . ?
C19 Zr1 C1 C5 49.1(7) . . . . ?
C13 Zr1 C1 C5 -54.7(7) . . . . ?
C17 Zr1 C1 C5 90.8(7) . . . . ?
C18 Zr1 C1 C5 81.2(7) . . . . ?
C5 C1 C2 C3 -180(2) . . . . ?
Zr1 C1 C2 C3 -1(2) . . . . ?
C5 C1 C2 Zr1 -178.3(5) . . . . ?
F22 Zr1 C2 C1 177.3(3) . . . . ?
C12 Zr1 C2 C1 -54.0(4) . . . . ?
C20 Zr1 C2 C1 49.3(4) . . . . ?
C16 Zr1 C2 C1 96.1(4) . . . . ?
C14 Zr1 C2 C1 -114.6(3) . . . . ?
C15 Zr1 C2 C1 -103.0(4) . . . . ?
C11 Zr1 C2 C1 -70.6(4) . . . . ?
C19 Zr1 C2 C1 51.6(3) . . . . ?
C13 Zr1 C2 C1 -80.9(5) . . . . ?
C17 Zr1 C2 C1 105.9(3) . . . . ?
C18 Zr1 C2 C1 81.2(3) . . . . ?
C1 Zr1 C2 C3 179.8(5) . . . . ?
F22 Zr1 C2 C3 -2.9(3) . . . . ?
C12 Zr1 C2 C3 125.7(3) . . . . ?
C20 Zr1 C2 C3 -131.0(3) . . . . ?
C16 Zr1 C2 C3 -84.2(4) . . . . ?
C14 Zr1 C2 C3 65.1(4) . . . . ?
C15 Zr1 C2 C3 76.8(4) . . . . ?
C11 Zr1 C2 C3 109.1(4) . . . . ?
C19 Zr1 C2 C3 -128.6(3) . . . . ?
C13 Zr1 C2 C3 98.9(5) . . . . ?
C17 Zr1 C2 C3 -74.3(3) . . . . ?
C18 Zr1 C2 C3 -99.0(3) . . . . ?
C1 C2 C3 C9 -98(2) . . . . ?
Zr1 C2 C3 C9 -98.7(4) . . . . ?
C1 C2 C3 C4 94(2) . . . . ?
Zr1 C2 C3 C4 92.9(4) . . . . ?
C2 C3 C4 B1 -153.4(4) . . . . ?
C9 C3 C4 B1 38.3(6) . . . . ?
C31 B1 C4 C3 -58.1(5) . . . . ?
C21 B1 C4 C3 68.9(6) . . . . ?
C41 B1 C4 C3 -179.1(4) . . . . ?
C2 C1 C5 C8A -52.3(19) . . . . ?
Zr1 C1 C5 C8A 131.1(19) . . . . ?
C2 C1 C5 C7 101.1(11) . . . . ?
Zr1 C1 C5 C7 -75.5(12) . . . . ?
C2 C1 C5 C7A 68.2(17) . . . . ?
Zr1 C1 C5 C7A -108.4(17) . . . . ?
C2 C1 C5 C8 -18.1(10) . . . . ?
Zr1 C1 C5 C8 165.3(9) . . . . ?
C2 C1 C5 C6A -177.0(17) . . . . ?
Zr1 C1 C5 C6A 6.4(18) . . . . ?
C2 C1 C5 C6 -134.4(11) . . . . ?
Zr1 C1 C5 C6 49.0(12) . . . . ?
C1 Zr1 C11 C12 120.2(5) . . . . ?
C2 Zr1 C11 C12 150.9(5) . . . . ?
F22 Zr1 C11 C12 -124.6(5) . . . . ?
C20 Zr1 C11 C12 15.1(5) . . . . ?
C16 Zr1 C11 C12 -17.8(6) . . . . ?
C14 Zr1 C11 C12 -76.8(5) . . . . ?
C15 Zr1 C11 C12 -114.9(6) . . . . ?
C19 Zr1 C11 C12 50.3(5) . . . . ?
C13 Zr1 C11 C12 -37.4(4) . . . . ?
C17 Zr1 C11 C12 -17.7(12) . . . . ?
C18 Zr1 C11 C12 69.1(6) . . . . ?
C1 Zr1 C11 C15 -125.0(5) . . . . ?
C2 Zr1 C11 C15 -94.2(5) . . . . ?
F22 Zr1 C11 C15 -9.8(5) . . . . ?
C12 Zr1 C11 C15 114.9(6) . . . . ?
C20 Zr1 C11 C15 130.0(5) . . . . ?
C16 Zr1 C11 C15 97.0(6) . . . . ?
C14 Zr1 C11 C15 38.1(4) . . . . ?
C19 Zr1 C11 C15 165.2(5) . . . . ?
C13 Zr1 C11 C15 77.5(5) . . . . ?
C17 Zr1 C11 C15 97.2(11) . . . . ?
C18 Zr1 C11 C15 -176.0(4) . . . . ?
C15 C11 C12 C13 3.1(7) . . . . ?
Zr1 C11 C12 C13 69.0(4) . . . . ?
C15 C11 C12 Zr1 -65.9(4) . . . . ?
C1 Zr1 C12 C13 -172.2(5) . . . . ?
C2 Zr1 C12 C13 -146.7(5) . . . . ?
F22 Zr1 C12 C13 -42.2(6) . . . . ?
C20 Zr1 C12 C13 80.2(5) . . . . ?
C16 Zr1 C12 C13 52.4(5) . . . . ?
C14 Zr1 C12 C13 -35.6(4) . . . . ?
C15 Zr1 C12 C13 -76.5(5) . . . . ?
C11 Zr1 C12 C13 -113.9(7) . . . . ?
C19 Zr1 C12 C13 107.5(5) . . . . ?
C17 Zr1 C12 C13 59.3(6) . . . . ?
C18 Zr1 C12 C13 102.3(5) . . . . ?
C1 Zr1 C12 C11 -58.3(5) . . . . ?
C2 Zr1 C12 C11 -32.8(5) . . . . ?
F22 Zr1 C12 C11 71.7(6) . . . . ?
C20 Zr1 C12 C11 -165.9(5) . . . . ?
C16 Zr1 C12 C11 166.3(5) . . . . ?
C14 Zr1 C12 C11 78.3(5) . . . . ?
C15 Zr1 C12 C11 37.4(4) . . . . ?
C19 Zr1 C12 C11 -138.6(5) . . . . ?
C13 Zr1 C12 C11 113.9(7) . . . . ?
C17 Zr1 C12 C11 173.2(4) . . . . ?
C18 Zr1 C12 C11 -143.8(4) . . . . ?
C11 C12 C13 C14 -3.4(7) . . . . ?
Zr1 C12 C13 C14 65.5(5) . . . . ?
C11 C12 C13 Zr1 -68.9(4) . . . . ?
C1 Zr1 C13 C14 -106.9(5) . . . . ?
C2 Zr1 C13 C14 -66.1(7) . . . . ?
F22 Zr1 C13 C14 30.0(5) . . . . ?
C12 Zr1 C13 C14 -116.6(7) . . . . ?
C20 Zr1 C13 C14 149.3(5) . . . . ?
C16 Zr1 C13 C14 115.9(5) . . . . ?
C15 Zr1 C13 C14 -37.9(5) . . . . ?
C11 Zr1 C13 C14 -79.1(5) . . . . ?
C19 Zr1 C13 C14 163.4(5) . . . . ?
C17 Zr1 C13 C14 106.9(5) . . . . ?
C18 Zr1 C13 C14 137.5(4) . . . . ?
C1 Zr1 C13 C12 9.7(6) . . . . ?
C2 Zr1 C13 C12 50.5(7) . . . . ?
F22 Zr1 C13 C12 146.6(5) . . . . ?
C20 Zr1 C13 C12 -94.1(5) . . . . ?
C16 Zr1 C13 C12 -127.5(5) . . . . ?
C14 Zr1 C13 C12 116.6(7) . . . . ?
C15 Zr1 C13 C12 78.7(5) . . . . ?
C11 Zr1 C13 C12 37.5(5) . . . . ?
C19 Zr1 C13 C12 -80.0(5) . . . . ?
C17 Zr1 C13 C12 -136.5(5) . . . . ?
C18 Zr1 C13 C12 -105.9(5) . . . . ?
C12 C13 C14 C15 2.3(7) . . . . ?
Zr1 C13 C14 C15 66.9(4) . . . . ?
C12 C13 C14 Zr1 -64.6(5) . . . . ?
C1 Zr1 C14 C13 98.1(5) . . . . ?
C2 Zr1 C14 C13 136.6(5) . . . . ?
F22 Zr1 C14 C13 -149.3(5) . . . . ?
C12 Zr1 C14 C13 36.2(4) . . . . ?
C20 Zr1 C14 C13 -31.1(5) . . . . ?
C16 Zr1 C14 C13 -62.7(5) . . . . ?
C15 Zr1 C14 C13 114.5(6) . . . . ?
C11 Zr1 C14 C13 76.4(5) . . . . ?
C19 Zr1 C14 C13 -23.5(6) . . . . ?
C17 Zr1 C14 C13 -87.3(5) . . . . ?
C18 Zr1 C14 C13 -73.9(6) . . . . ?
C1 Zr1 C14 C15 -16.4(6) . . . . ?
C2 Zr1 C14 C15 22.1(5) . . . . ?
F22 Zr1 C14 C15 96.3(5) . . . . ?
C12 Zr1 C14 C15 -78.2(5) . . . . ?
C20 Zr1 C14 C15 -145.6(5) . . . . ?
C16 Zr1 C14 C15 -177.2(5) . . . . ?
C11 Zr1 C14 C15 -38.0(4) . . . . ?
C19 Zr1 C14 C15 -137.9(5) . . . . ?
C13 Zr1 C14 C15 -114.5(6) . . . . ?
C17 Zr1 C14 C15 158.3(4) . . . . ?
C18 Zr1 C14 C15 171.7(5) . . . . ?
C13 C14 C15 C11 -0.3(7) . . . . ?
Zr1 C14 C15 C11 67.3(4) . . . . ?
C13 C14 C15 Zr1 -67.6(4) . . . . ?
C12 C11 C15 C14 -1.7(7) . . . . ?
Zr1 C11 C15 C14 -67.1(4) . . . . ?
C12 C11 C15 Zr1 65.4(4) . . . . ?
C1 Zr1 C15 C14 167.3(5) . . . . ?
C2 Zr1 C15 C14 -161.3(5) . . . . ?
F22 Zr1 C15 C14 -76.1(5) . . . . ?
C12 Zr1 C15 C14 76.4(5) . . . . ?
C20 Zr1 C15 C14 45.6(6) . . . . ?
C16 Zr1 C15 C14 3.5(6) . . . . ?
C11 Zr1 C15 C14 113.1(6) . . . . ?
C19 Zr1 C15 C14 85.0(8) . . . . ?
C13 Zr1 C15 C14 36.4(4) . . . . ?
C17 Zr1 C15 C14 -35.9(6) . . . . ?
C18 Zr1 C15 C14 -92(3) . . . . ?
C1 Zr1 C15 C11 54.2(5) . . . . ?
C2 Zr1 C15 C11 85.6(5) . . . . ?
F22 Zr1 C15 C11 170.8(5) . . . . ?
C12 Zr1 C15 C11 -36.7(4) . . . . ?
C20 Zr1 C15 C11 -67.5(6) . . . . ?
C16 Zr1 C15 C11 -109.6(5) . . . . ?
C14 Zr1 C15 C11 -113.1(6) . . . . ?
C19 Zr1 C15 C11 -28.0(9) . . . . ?
C13 Zr1 C15 C11 -76.7(5) . . . . ?
C17 Zr1 C15 C11 -149.0(5) . . . . ?
C18 Zr1 C15 C11 155(3) . . . . ?
C1 Zr1 C16 C17 63.8(4) . . . . ?
C2 Zr1 C16 C17 17.5(5) . . . . ?
F22 Zr1 C16 C17 -62.8(3) . . . . ?
C12 Zr1 C16 C17 170.5(3) . . . . ?
C20 Zr1 C16 C17 112.4(5) . . . . ?
C14 Zr1 C16 C17 -136.6(4) . . . . ?
C15 Zr1 C16 C17 -138.5(4) . . . . ?
C11 Zr1 C16 C17 179.9(4) . . . . ?
C19 Zr1 C16 C17 75.7(4) . . . . ?
C13 Zr1 C16 C17 -164.4(4) . . . . ?
C18 Zr1 C16 C17 36.0(3) . . . . ?
C1 Zr1 C16 C20 -48.6(4) . . . . ?
C2 Zr1 C16 C20 -94.9(4) . . . . ?
F22 Zr1 C16 C20 -175.2(4) . . . . ?
C12 Zr1 C16 C20 58.1(4) . . . . ?
C14 Zr1 C16 C20 111.0(4) . . . . ?
C15 Zr1 C16 C20 109.1(4) . . . . ?
C11 Zr1 C16 C20 67.5(5) . . . . ?
C19 Zr1 C16 C20 -36.7(4) . . . . ?
C13 Zr1 C16 C20 83.1(4) . . . . ?
C17 Zr1 C16 C20 -112.4(5) . . . . ?
C18 Zr1 C16 C20 -76.4(4) . . . . ?
C20 C16 C17 C18 0.9(6) . . . . ?
Zr1 C16 C17 C18 -66.2(4) . . . . ?
C20 C16 C17 Zr1 67.2(4) . . . . ?
C1 Zr1 C17 C18 -18.2(4) . . . . ?
C2 Zr1 C17 C18 -52.0(4) . . . . ?
F22 Zr1 C17 C18 -131.6(3) . . . . ?
C12 Zr1 C17 C18 103.6(4) . . . . ?
C20 Zr1 C17 C18 77.5(4) . . . . ?
C16 Zr1 C17 C18 116.1(5) . . . . ?
C14 Zr1 C17 C18 166.4(4) . . . . ?
C15 Zr1 C17 C18 -173.0(4) . . . . ?
C11 Zr1 C17 C18 116.0(9) . . . . ?
C19 Zr1 C17 C18 36.7(3) . . . . ?
C13 Zr1 C17 C18 132.6(4) . . . . ?
C1 Zr1 C17 C16 -134.3(3) . . . . ?
C2 Zr1 C17 C16 -168.2(3) . . . . ?
F22 Zr1 C17 C16 112.3(3) . . . . ?
C12 Zr1 C17 C16 -12.6(5) . . . . ?
C20 Zr1 C17 C16 -38.7(3) . . . . ?
C14 Zr1 C17 C16 50.2(4) . . . . ?
C15 Zr1 C17 C16 70.9(5) . . . . ?
C11 Zr1 C17 C16 -0.2(10) . . . . ?
C19 Zr1 C17 C16 -79.4(4) . . . . ?
C13 Zr1 C17 C16 16.5(4) . . . . ?
C18 Zr1 C17 C16 -116.1(5) . . . . ?
C16 C17 C18 C19 -0.3(6) . . . . ?
Zr1 C17 C18 C19 -65.4(4) . . . . ?
C16 C17 C18 Zr1 65.1(4) . . . . ?
C1 Zr1 C18 C19 -81.3(4) . . . . ?
C2 Zr1 C18 C19 -113.2(4) . . . . ?
F22 Zr1 C18 C19 161.7(3) . . . . ?
C12 Zr1 C18 C19 9.7(5) . . . . ?
C20 Zr1 C18 C19 37.5(3) . . . . ?
C16 Zr1 C18 C19 78.6(4) . . . . ?
C14 Zr1 C18 C19 92.5(5) . . . . ?
C15 Zr1 C18 C19 177(3) . . . . ?
C11 Zr1 C18 C19 -31.1(6) . . . . ?
C13 Zr1 C18 C19 51.9(5) . . . . ?
C17 Zr1 C18 C19 115.4(5) . . . . ?
C1 Zr1 C18 C17 163.3(3) . . . . ?
C2 Zr1 C18 C17 131.4(3) . . . . ?
F22 Zr1 C18 C17 46.3(3) . . . . ?
C12 Zr1 C18 C17 -105.7(4) . . . . ?
C20 Zr1 C18 C17 -78.0(4) . . . . ?
C16 Zr1 C18 C17 -36.8(3) . . . . ?
C14 Zr1 C18 C17 -23.0(6) . . . . ?
C15 Zr1 C18 C17 62(3) . . . . ?
C11 Zr1 C18 C17 -146.5(5) . . . . ?
C19 Zr1 C18 C17 -115.4(5) . . . . ?
C13 Zr1 C18 C17 -63.5(5) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
Zr1 C18 C19 C20 -66.2(4) . . . . ?
C17 C18 C19 Zr1 65.7(4) . . . . ?
C1 Zr1 C19 C18 93.8(4) . . . . ?
C2 Zr1 C19 C18 68.7(4) . . . . ?
F22 Zr1 C19 C18 -22.7(4) . . . . ?
C12 Zr1 C19 C18 -172.6(4) . . . . ?
C20 Zr1 C19 C18 -114.6(5) . . . . ?
C16 Zr1 C19 C18 -77.4(4) . . . . ?
C14 Zr1 C19 C18 -128.4(4) . . . . ?
C15 Zr1 C19 C18 -179.6(6) . . . . ?
C11 Zr1 C19 C18 163.1(3) . . . . ?
C13 Zr1 C19 C18 -140.9(4) . . . . ?
C17 Zr1 C19 C18 -36.6(3) . . . . ?
C1 Zr1 C19 C20 -151.7(4) . . . . ?
C2 Zr1 C19 C20 -176.7(3) . . . . ?
F22 Zr1 C19 C20 91.9(4) . . . . ?
C12 Zr1 C19 C20 -58.0(4) . . . . ?
C16 Zr1 C19 C20 37.2(3) . . . . ?
C14 Zr1 C19 C20 -13.8(5) . . . . ?
C15 Zr1 C19 C20 -65.0(7) . . . . ?
C11 Zr1 C19 C20 -82.3(4) . . . . ?
C13 Zr1 C19 C20 -26.3(4) . . . . ?
C17 Zr1 C19 C20 77.9(4) . . . . ?
C18 Zr1 C19 C20 114.6(5) . . . . ?
C18 C19 C20 C16 1.1(6) . . . . ?
Zr1 C19 C20 C16 -66.4(4) . . . . ?
C18 C19 C20 Zr1 67.5(4) . . . . ?
C17 C16 C20 C19 -1.2(6) . . . . ?
Zr1 C16 C20 C19 66.9(4) . . . . ?
C17 C16 C20 Zr1 -68.1(4) . . . . ?
C1 Zr1 C20 C19 29.4(4) . . . . ?
C2 Zr1 C20 C19 4.4(5) . . . . ?
F22 Zr1 C20 C19 -109.8(4) . . . . ?
C12 Zr1 C20 C19 122.3(4) . . . . ?
C16 Zr1 C20 C19 -115.4(5) . . . . ?
C14 Zr1 C20 C19 170.2(4) . . . . ?
C15 Zr1 C20 C19 146.9(5) . . . . ?
C11 Zr1 C20 C19 114.4(4) . . . . ?
C13 Zr1 C20 C19 154.3(4) . . . . ?
C17 Zr1 C20 C19 -77.0(4) . . . . ?
C18 Zr1 C20 C19 -36.9(3) . . . . ?
C1 Zr1 C20 C16 144.8(3) . . . . ?
C2 Zr1 C20 C16 119.7(3) . . . . ?
F22 Zr1 C20 C16 5.5(4) . . . . ?
C12 Zr1 C20 C16 -122.3(4) . . . . ?
C14 Zr1 C20 C16 -74.4(4) . . . . ?
C15 Zr1 C20 C16 -97.8(5) . . . . ?
C11 Zr1 C20 C16 -130.3(4) . . . . ?
C19 Zr1 C20 C16 115.4(5) . . . . ?
C13 Zr1 C20 C16 -90.3(4) . . . . ?
C17 Zr1 C20 C16 38.4(3) . . . . ?
C18 Zr1 C20 C16 78.4(4) . . . . ?
C31 B1 C21 C22 104.2(5) . . . . ?
C4 B1 C21 C22 -23.0(6) . . . . ?
C41 B1 C21 C22 -134.4(4) . . . . ?
C31 B1 C21 C26 -78.4(5) . . . . ?
C4 B1 C21 C26 154.4(4) . . . . ?
C41 B1 C21 C26 43.0(5) . . . . ?
C1 Zr1 F22 C22 -112.1(4) . . . . ?
C2 Zr1 F22 C22 -113.7(4) . . . . ?
C12 Zr1 F22 C22 127.1(5) . . . . ?
C20 Zr1 F22 C22 23.6(4) . . . . ?
C16 Zr1 F22 C22 26.6(4) . . . . ?
C14 Zr1 F22 C22 121.6(5) . . . . ?
C15 Zr1 F22 C22 154.4(4) . . . . ?
C11 Zr1 F22 C22 159.7(4) . . . . ?
C19 Zr1 F22 C22 -15.0(5) . . . . ?
C13 Zr1 F22 C22 106.0(4) . . . . ?
C17 Zr1 F22 C22 -3.4(4) . . . . ?
C18 Zr1 F22 C22 -26.8(4) . . . . ?
C26 C21 C22 C23 -1.9(7) . . . . ?
B1 C21 C22 C23 175.7(4) . . . . ?
C26 C21 C22 F22 175.6(4) . . . . ?
B1 C21 C22 F22 -6.8(7) . . . . ?
Zr1 F22 C22 C21 106.5(5) . . . . ?
Zr1 F22 C22 C23 -75.7(5) . . . . ?
C21 C22 C23 F23 -179.6(4) . . . . ?
F22 C22 C23 F23 2.8(6) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
F22 C22 C23 C24 -178.0(4) . . . . ?
F23 C23 C24 F24 0.2(7) . . . . ?
C22 C23 C24 F24 -179.0(4) . . . . ?
F23 C23 C24 C25 -178.7(4) . . . . ?
C22 C23 C24 C25 2.0(7) . . . . ?
F24 C24 C25 F25 -0.1(7) . . . . ?
C23 C24 C25 F25 178.8(4) . . . . ?
F24 C24 C25 C26 179.8(4) . . . . ?
C23 C24 C25 C26 -1.2(7) . . . . ?
F25 C25 C26 F26 -3.2(6) . . . . ?
C24 C25 C26 F26 176.9(4) . . . . ?
F25 C25 C26 C21 178.5(4) . . . . ?
C24 C25 C26 C21 -1.4(7) . . . . ?
C22 C21 C26 F26 -175.4(4) . . . . ?
B1 C21 C26 F26 6.8(6) . . . . ?
C22 C21 C26 C25 2.8(7) . . . . ?
B1 C21 C26 C25 -175.0(4) . . . . ?
C21 B1 C31 C32 -4.1(6) . . . . ?
C4 B1 C31 C32 125.9(4) . . . . ?
C41 B1 C31 C32 -119.6(5) . . . . ?
C21 B1 C31 C36 179.9(4) . . . . ?
C4 B1 C31 C36 -50.1(5) . . . . ?
C41 B1 C31 C36 64.3(5) . . . . ?
C36 C31 C32 F32 177.7(4) . . . . ?
B1 C31 C32 F32 1.3(6) . . . . ?
C36 C31 C32 C33 -0.6(6) . . . . ?
B1 C31 C32 C33 -177.0(4) . . . . ?
F32 C32 C33 F33 2.3(6) . . . . ?
C31 C32 C33 F33 -179.3(4) . . . . ?
F32 C32 C33 C34 -177.5(4) . . . . ?
C31 C32 C33 C34 0.9(7) . . . . ?
F33 C33 C34 F34 -1.0(7) . . . . ?
C32 C33 C34 F34 178.9(4) . . . . ?
F33 C33 C34 C35 179.8(4) . . . . ?
C32 C33 C34 C35 -0.3(7) . . . . ?
F34 C34 C35 F35 0.5(7) . . . . ?
C33 C34 C35 F35 179.6(4) . . . . ?
F34 C34 C35 C36 -179.6(4) . . . . ?
C33 C34 C35 C36 -0.4(7) . . . . ?
F35 C35 C36 F36 0.7(7) . . . . ?
C34 C35 C36 F36 -179.2(4) . . . . ?
F35 C35 C36 C31 -179.4(4) . . . . ?
C34 C35 C36 C31 0.7(8) . . . . ?
C32 C31 C36 F36 179.7(4) . . . . ?
B1 C31 C36 F36 -3.8(6) . . . . ?
C32 C31 C36 C35 -0.2(7) . . . . ?
B1 C31 C36 C35 176.3(4) . . . . ?
C31 B1 C41 C46 -1.9(6) . . . . ?
C21 B1 C41 C46 -121.5(5) . . . . ?
C4 B1 C41 C46 117.5(5) . . . . ?
C31 B1 C41 C42 177.9(4) . . . . ?
C21 B1 C41 C42 58.2(5) . . . . ?
C4 B1 C41 C42 -62.8(5) . . . . ?
C46 C41 C42 F42 177.0(4) . . . . ?
B1 C41 C42 F42 -2.8(6) . . . . ?
C46 C41 C42 C43 0.4(7) . . . . ?
B1 C41 C42 C43 -179.4(4) . . . . ?
F42 C42 C43 F43 2.1(7) . . . . ?
C41 C42 C43 F43 178.9(4) . . . . ?
F42 C42 C43 C44 -179.4(4) . . . . ?
C41 C42 C43 C44 -2.6(8) . . . . ?
F43 C43 C44 F44 0.2(8) . . . . ?
C42 C43 C44 F44 -178.3(5) . . . . ?
F43 C43 C44 C45 -179.3(5) . . . . ?
C42 C43 C44 C45 2.2(8) . . . . ?
F44 C44 C45 F45 0.1(8) . . . . ?
C43 C44 C45 F45 179.6(5) . . . . ?
F44 C44 C45 C46 -179.2(5) . . . . ?
C43 C44 C45 C46 0.3(8) . . . . ?
F45 C45 C46 F46 -3.8(7) . . . . ?
C44 C45 C46 F46 175.5(5) . . . . ?
F45 C45 C46 C41 178.1(4) . . . . ?
C44 C45 C46 C41 -2.7(8) . . . . ?
C42 C41 C46 F46 -175.9(4) . . . . ?
B1 C41 C46 F46 3.9(7) . . . . ?
C42 C41 C46 C45 2.2(7) . . . . ?
B1 C41 C46 C45 -178.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.082

_database_code_depnum_ccdc_archive 'CCDC 998326'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_erk7264

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H42 B F15 Zr'
_chemical_formula_weight         1101.93

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'
F F 0.0171 0.0103 '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   P21/c

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

_cell_length_a                   11.9272(2)
_cell_length_b                   22.9097(3)
_cell_length_c                   18.2983(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0090(10)
_cell_angle_gamma                90.00
_cell_volume                     4806.08(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    10200
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9142
_exptl_absorpt_correction_T_max  0.9497
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28779
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8319
_reflns_number_gt                7076
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 

 The hydrogens at C3 and C22 atoms were refined freely.
 Two toluene molecules are disordered over two positions. Several restraints
 (SADI,SAME, ISOR and SIMU) were used in order to improve refinement 
 stability.
;

_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)+(0.0181P)²+4.9116P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8319
_refine_ls_number_parameters     797
_refine_ls_number_restraints     362
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr -0.55101(2) 0.343521(11) 0.873286(14) 0.03295(8) Uani 1 1 d . . .
B1 B -0.1684(2) 0.39713(13) 0.81982(16) 0.0316(6) Uani 1 1 d . . .
C1 C -0.5944(2) 0.35369(11) 0.74221(14) 0.0369(6) Uani 1 1 d . . .
C2 C -0.4841(2) 0.35003(11) 0.76153(13) 0.0349(6) Uani 1 1 d . . .
C3 C -0.3757(2) 0.34315(12) 0.80748(14) 0.0338(6) Uani 1 1 d . . .
H3 H -0.342(2) 0.3056(12) 0.8129(14) 0.039(7) Uiso 1 1 d . . .
C4 C -0.2971(2) 0.39388(11) 0.84165(13) 0.0325(5) Uani 1 1 d . . .
H4 H -0.3402 0.4297 0.8203 0.039 Uiso 1 1 calc R . .
C5 C -0.6857(3) 0.36145(14) 0.66682(15) 0.0450(7) Uani 1 1 d . . .
C6 C -0.8074(3) 0.34480(17) 0.67146(19) 0.0639(9) Uani 1 1 d . . .
H6A H -0.8079 0.3041 0.6861 0.096 Uiso 1 1 calc R . .
H6B H -0.8632 0.3506 0.6222 0.096 Uiso 1 1 calc R . .
H6C H -0.8286 0.3691 0.7090 0.096 Uiso 1 1 calc R . .
C7 C -0.6839(4) 0.42462(16) 0.64116(19) 0.0687(10) Uani 1 1 d . . .
H7A H -0.7398 0.4295 0.5918 0.103 Uiso 1 1 calc R . .
H7B H -0.6064 0.4344 0.6376 0.103 Uiso 1 1 calc R . .
H7C H -0.7044 0.4502 0.6777 0.103 Uiso 1 1 calc R . .
C8 C -0.6528(3) 0.32142(16) 0.60839(17) 0.0604(9) Uani 1 1 d . . .
H8A H -0.6477 0.2814 0.6263 0.091 Uiso 1 1 calc R . .
H8B H -0.5780 0.3334 0.6021 0.091 Uiso 1 1 calc R . .
H8C H -0.7119 0.3243 0.5600 0.091 Uiso 1 1 calc R . .
C11 C -0.7006(3) 0.26539(15) 0.8590(2) 0.0624(9) Uani 1 1 d . . .
H11 H -0.7781 0.2764 0.8356 0.075 Uiso 1 1 calc R . .
C12 C -0.6222(4) 0.24384(14) 0.8225(2) 0.0630(10) Uani 1 1 d . . .
H12 H -0.6379 0.2365 0.7701 0.076 Uiso 1 1 calc R . .
C13 C -0.5163(3) 0.23484(13) 0.8765(2) 0.0629(10) Uani 1 1 d . . .
H13 H -0.4473 0.2210 0.8673 0.075 Uiso 1 1 calc R . .
C14 C -0.5313(3) 0.25020(13) 0.94752(19) 0.0548(8) Uani 1 1 d . . .
H14 H -0.4736 0.2485 0.9943 0.066 Uiso 1 1 calc R . .
C15 C -0.6445(3) 0.26807(14) 0.93692(19) 0.0557(8) Uani 1 1 d . . .
H15 H -0.6784 0.2800 0.9752 0.067 Uiso 1 1 calc R . .
C16 C -0.7126(3) 0.40143(14) 0.89730(17) 0.0494(7) Uani 1 1 d . . .
H16 H -0.7848 0.3824 0.8894 0.059 Uiso 1 1 calc R . .
C17 C -0.6759(3) 0.43314(13) 0.84341(17) 0.0494(7) Uani 1 1 d . . .
H17 H -0.7193 0.4399 0.7929 0.059 Uiso 1 1 calc R . .
C18 C -0.5625(3) 0.45320(13) 0.87780(19) 0.0531(8) Uani 1 1 d . . .
H18 H -0.5157 0.4750 0.8541 0.064 Uiso 1 1 calc R . .
C19 C -0.5316(3) 0.43495(14) 0.95360(18) 0.0552(8) Uani 1 1 d . . .
H19 H -0.4608 0.4430 0.9902 0.066 Uiso 1 1 calc R . .
C20 C -0.6236(3) 0.40280(15) 0.96532(17) 0.0525(8) Uani 1 1 d . . .
H20 H -0.6256 0.3850 1.0112 0.063 Uiso 1 1 calc R . .
C21 C -0.2843(2) 0.39552(11) 0.92640(14) 0.0331(5) Uani 1 1 d . . .
C22 C -0.3161(2) 0.34817(12) 0.96401(15) 0.0374(6) Uani 1 1 d . . .
H22 H -0.336(3) 0.3122(14) 0.9395(16) 0.052(9) Uiso 1 1 d . . .
C23 C -0.3046(3) 0.34968(13) 1.04196(15) 0.0444(7) Uani 1 1 d . . .
H23 H -0.3262 0.3170 1.0661 0.053 Uiso 1 1 calc R . .
C24 C -0.2619(3) 0.39882(14) 1.08376(16) 0.0481(7) Uani 1 1 d . . .
H24 H -0.2546 0.4002 1.1362 0.058 Uiso 1 1 calc R . .
C25 C -0.2300(2) 0.44603(13) 1.04693(15) 0.0438(7) Uani 1 1 d . . .
H25 H -0.2001 0.4796 1.0750 0.053 Uiso 1 1 calc R . .
C26 C -0.2412(2) 0.44488(12) 0.97010(15) 0.0396(6) Uani 1 1 d . . .
H26 H -0.2195 0.4778 0.9466 0.048 Uiso 1 1 calc R . .
C31 C -0.1794(2) 0.36093(11) 0.73912(14) 0.0350(6) Uani 1 1 d . . .
F32 F -0.34633(14) 0.41790(7) 0.68096(8) 0.0448(4) Uani 1 1 d . . .
C32 C -0.2705(2) 0.37552(12) 0.67575(14) 0.0373(6) Uani 1 1 d . . .
F33 F -0.37900(16) 0.36667(8) 0.54673(9) 0.0600(5) Uani 1 1 d . . .
C33 C -0.2882(3) 0.35027(13) 0.60505(15) 0.0451(7) Uani 1 1 d . . .
F34 F -0.22822(18) 0.28418(9) 0.52474(10) 0.0666(5) Uani 1 1 d . . .
C34 C -0.2121(3) 0.30888(13) 0.59390(16) 0.0488(7) Uani 1 1 d . . .
F35 F -0.04395(17) 0.25235(8) 0.64373(11) 0.0650(5) Uani 1 1 d . . .
C35 C -0.1195(3) 0.29297(13) 0.65340(17) 0.0477(7) Uani 1 1 d . . .
F36 F -0.00869(14) 0.30204(7) 0.77776(9) 0.0506(4) Uani 1 1 d . . .
C36 C -0.1049(2) 0.31933(12) 0.72363(15) 0.0412(6) Uani 1 1 d . . .
C41 C -0.1308(2) 0.46398(11) 0.79957(13) 0.0331(6) Uani 1 1 d . . .
F42 F -0.29714(14) 0.51893(7) 0.80913(10) 0.0492(4) Uani 1 1 d . . .
C42 C -0.1907(2) 0.51627(12) 0.79566(14) 0.0378(6) Uani 1 1 d . . .
F43 F -0.21334(18) 0.61830(7) 0.77768(10) 0.0612(5) Uani 1 1 d . . .
C43 C -0.1491(3) 0.56991(12) 0.77966(15) 0.0441(7) Uani 1 1 d . . .
F44 F 0.00063(18) 0.62512(8) 0.75219(11) 0.0642(5) Uani 1 1 d . . .
C44 C -0.0424(3) 0.57341(13) 0.76581(16) 0.0463(7) Uani 1 1 d . . .
F45 F 0.12390(15) 0.52524(8) 0.75105(10) 0.0592(5) Uani 1 1 d . . .
C45 C 0.0193(2) 0.52331(13) 0.76577(15) 0.0419(7) Uani 1 1 d . . .
F46 F 0.04237(13) 0.42354(7) 0.78206(9) 0.0460(4) Uani 1 1 d . . .
C46 C -0.0256(2) 0.47121(12) 0.78199(14) 0.0369(6) Uani 1 1 d . . .
C51 C -0.0688(2) 0.36925(11) 0.89356(14) 0.0321(5) Uani 1 1 d . . .
F52 F 0.02322(14) 0.45935(6) 0.94111(8) 0.0439(4) Uani 1 1 d . . .
C52 C 0.0138(2) 0.40089(11) 0.94722(14) 0.0351(6) Uani 1 1 d . . .
F53 F 0.17181(15) 0.41065(8) 1.05789(9) 0.0531(4) Uani 1 1 d . . .
C53 C 0.0914(2) 0.37669(13) 1.01000(14) 0.0403(6) Uani 1 1 d . . .
F54 F 0.16743(17) 0.29419(8) 1.08326(10) 0.0658(5) Uani 1 1 d . . .
C54 C 0.0900(3) 0.31804(13) 1.02333(15) 0.0442(7) Uani 1 1 d . . .
F55 F 0.00414(17) 0.22661(7) 0.98529(10) 0.0619(5) Uani 1 1 d . . .
C55 C 0.0083(3) 0.28449(12) 0.97367(16) 0.0432(7) Uani 1 1 d . . .
F56 F -0.14854(14) 0.27456(7) 0.86739(9) 0.0483(4) Uani 1 1 d . . .
C56 C -0.0682(2) 0.31084(11) 0.91215(15) 0.0370(6) Uani 1 1 d . . .
C71 C -0.6498(10) 0.6172(5) 0.6955(6) 0.069(3) Uani 0.589(14) 1 d PDU A 1
C72 C -0.7073(9) 0.6640(5) 0.7157(6) 0.061(2) Uani 0.589(14) 1 d PDU A 1
H72 H -0.7840 0.6728 0.6874 0.073 Uiso 0.589(14) 1 calc PR A 1
C73 C -0.6527(13) 0.6983(4) 0.7777(7) 0.065(3) Uani 0.589(14) 1 d PDU A 1
H73 H -0.6908 0.7312 0.7898 0.078 Uiso 0.589(14) 1 calc PR A 1
C74 C -0.5427(12) 0.6841(6) 0.8214(7) 0.079(3) Uani 0.589(14) 1 d PDU A 1
H74 H -0.5071 0.7063 0.8648 0.094 Uiso 0.589(14) 1 calc PR A 1
C75 C -0.4851(13) 0.6378(7) 0.8018(9) 0.091(4) Uani 0.589(14) 1 d PDU A 1
H75 H -0.4085 0.6291 0.8302 0.109 Uiso 0.589(14) 1 calc PR A 1
C76 C -0.5396(13) 0.6042(7) 0.7410(10) 0.080(4) Uani 0.589(14) 1 d PDU A 1
H76 H -0.5008 0.5712 0.7296 0.095 Uiso 0.589(14) 1 calc PR A 1
C77 C -0.7099(10) 0.5855(4) 0.6257(5) 0.100(3) Uani 0.589(14) 1 d PDU A 1
H77A H -0.6609 0.5537 0.6175 0.149 Uiso 0.589(14) 1 calc PR A 1
H77B H -0.7253 0.6120 0.5827 0.149 Uiso 0.589(14) 1 calc PR A 1
H77C H -0.7829 0.5699 0.6308 0.149 Uiso 0.589(14) 1 calc PR A 1
C71A C -0.6663(16) 0.6310(9) 0.7109(11) 0.080(5) Uani 0.411(14) 1 d PDU A 2
C72A C -0.6828(11) 0.6829(7) 0.7434(9) 0.055(4) Uani 0.411(14) 1 d PDU A 2
H72A H -0.7528 0.7035 0.7237 0.066 Uiso 0.411(14) 1 calc PR A 2
C73A C -0.5984(15) 0.7059(5) 0.8050(8) 0.054(3) Uani 0.411(14) 1 d PDU A 2
H73A H -0.6099 0.7421 0.8261 0.065 Uiso 0.411(14) 1 calc PR A 2
C74A C -0.4970(14) 0.6743(5) 0.8348(9) 0.065(3) Uani 0.411(14) 1 d PDU A 2
H74A H -0.4362 0.6897 0.8743 0.078 Uiso 0.411(14) 1 calc PR A 2
C75A C -0.4871(15) 0.6203(7) 0.8057(11) 0.065(4) Uani 0.411(14) 1 d PDU A 2
H75A H -0.4237 0.5966 0.8303 0.078 Uiso 0.411(14) 1 calc PR A 2
C76A C -0.5660(18) 0.5995(11) 0.7421(14) 0.080(6) Uani 0.411(14) 1 d PDU A 2
H76A H -0.5521 0.5642 0.7200 0.096 Uiso 0.411(14) 1 calc PR A 2
C77A C -0.7570(18) 0.6114(10) 0.6435(10) 0.153(8) Uani 0.411(14) 1 d PDU A 2
H77D H -0.7341 0.5745 0.6261 0.230 Uiso 0.411(14) 1 calc PR A 2
H77E H -0.7667 0.6403 0.6035 0.230 Uiso 0.411(14) 1 calc PR A 2
H77F H -0.8300 0.6066 0.6564 0.230 Uiso 0.411(14) 1 calc PR A 2
C61 C -0.3138(14) 0.5542(6) 0.5725(11) 0.078(4) Uani 0.406(12) 1 d PDU B 1
C62 C -0.2616(14) 0.6095(5) 0.5834(6) 0.074(4) Uani 0.406(12) 1 d PDU B 1
H62 H -0.3034 0.6423 0.5925 0.089 Uiso 0.406(12) 1 calc PR B 1
C63 C -0.1459(16) 0.6151(9) 0.5805(15) 0.090(5) Uani 0.406(12) 1 d PDU B 1
H63 H -0.1098 0.6518 0.5842 0.108 Uiso 0.406(12) 1 calc PR B 1
C64 C -0.0865(17) 0.5648(8) 0.5719(13) 0.111(5) Uani 0.406(12) 1 d PDU B 1
H64 H -0.0087 0.5682 0.5703 0.133 Uiso 0.406(12) 1 calc PR B 1
C65 C -0.1357(13) 0.5096(7) 0.5656(11) 0.080(4) Uani 0.406(12) 1 d PDU B 1
H65 H -0.0921 0.4759 0.5630 0.096 Uiso 0.406(12) 1 calc PR B 1
C66 C -0.2523(18) 0.5067(7) 0.563(2) 0.076(6) Uani 0.406(12) 1 d PDU B 1
H66 H -0.2901 0.4703 0.5550 0.091 Uiso 0.406(12) 1 calc PR B 1
C67 C -0.4241(14) 0.5453(9) 0.5789(11) 0.142(7) Uani 0.406(12) 1 d PDU B 1
H67A H -0.4590 0.5825 0.5853 0.213 Uiso 0.406(12) 1 calc PR B 1
H67B H -0.4206 0.5206 0.6226 0.213 Uiso 0.406(12) 1 calc PR B 1
H67C H -0.4710 0.5263 0.5332 0.213 Uiso 0.406(12) 1 calc PR B 1
C61A C -0.2659(10) 0.5636(5) 0.5804(7) 0.080(3) Uani 0.594(12) 1 d PDU B 2
C62A C -0.1856(11) 0.6076(6) 0.5838(9) 0.090(4) Uani 0.594(12) 1 d PDU B 2
H62A H -0.2039 0.6468 0.5902 0.107 Uiso 0.594(12) 1 calc PR B 2
C63A C -0.0759(11) 0.5912(4) 0.5772(6) 0.085(3) Uani 0.594(12) 1 d PDU B 2
H63A H -0.0193 0.6200 0.5783 0.102 Uiso 0.594(12) 1 calc PR B 2
C64A C -0.0490(10) 0.5325(5) 0.5692(5) 0.102(3) Uani 0.594(12) 1 d PDU B 2
H64A H 0.0260 0.5234 0.5653 0.123 Uiso 0.594(12) 1 calc PR B 2
C65A C -0.1259(12) 0.4874(6) 0.5666(11) 0.133(5) Uani 0.594(12) 1 d PDU B 2
H65A H -0.1083 0.4478 0.5624 0.159 Uiso 0.594(12) 1 calc PR B 2
C66A C -0.2337(13) 0.5085(6) 0.5710(17) 0.080(4) Uani 0.594(12) 1 d PDU B 2
H66A H -0.2920 0.4801 0.5668 0.096 Uiso 0.594(12) 1 calc PR B 2
C67A C -0.3753(12) 0.5833(7) 0.5844(7) 0.139(5) Uani 0.594(12) 1 d PDU B 2
H67D H -0.3733 0.6254 0.5907 0.209 Uiso 0.594(12) 1 calc PR B 2
H67E H -0.3943 0.5651 0.6274 0.209 Uiso 0.594(12) 1 calc PR B 2
H67F H -0.4340 0.5731 0.5379 0.209 Uiso 0.594(12) 1 calc PR B 2


_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 C1 2.322(3) . ?
Zr1 C2 2.396(2) . ?
Zr1 C16 2.477(3) . ?
Zr1 C11 2.490(3) . ?
Zr1 C20 2.497(3) . ?
Zr1 C17 2.507(3) . ?
Zr1 C14 2.509(3) . ?
Zr1 C15 2.511(3) . ?
Zr1 C18 2.519(3) . ?
Zr1 C13 2.522(3) . ?
Zr1 C12 2.523(3) . ?
Zr1 C19 2.532(3) . ?
Zr1 C3 2.685(3) . ?
Zr1 C22 2.838(3) . ?
B1 C51 1.660(4) . ?
B1 C41 1.666(4) . ?
B1 C31 1.667(4) . ?
B1 C4 1.691(4) . ?
C1 C2 1.267(4) . ?
C1 C5 1.514(4) . ?
C2 C3 1.342(4) . ?
C3 C4 1.516(3) . ?
C4 C21 1.516(3) . ?
C5 C7 1.523(4) . ?
C5 C6 1.526(4) . ?
C5 C8 1.539(4) . ?
C11 C12 1.381(5) . ?
C11 C15 1.399(5) . ?
C12 C13 1.388(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.373(5) . ?
C16 C17 1.390(4) . ?
C16 C20 1.396(4) . ?
C17 C18 1.402(4) . ?
C18 C19 1.397(4) . ?
C19 C20 1.386(5) . ?
C21 C22 1.392(4) . ?
C21 C26 1.398(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.382(4) . ?
C25 C26 1.375(4) . ?
C31 C36 1.384(4) . ?
C31 C32 1.393(4) . ?
F32 C32 1.348(3) . ?
C32 C33 1.379(4) . ?
F33 C33 1.348(3) . ?
C33 C34 1.366(4) . ?
F34 C34 1.351(3) . ?
C34 C35 1.370(4) . ?
F35 C35 1.341(3) . ?
C35 C36 1.387(4) . ?
F36 C36 1.352(3) . ?
C41 C42 1.387(4) . ?
C41 C46 1.388(4) . ?
F42 C42 1.360(3) . ?
C42 C43 1.386(4) . ?
F43 C43 1.342(3) . ?
C43 C44 1.368(4) . ?
F44 C44 1.341(3) . ?
C44 C45 1.363(4) . ?
F45 C45 1.348(3) . ?
C45 C46 1.374(4) . ?
F46 C46 1.360(3) . ?
C51 C56 1.380(4) . ?
C51 C52 1.388(3) . ?
F52 C52 1.351(3) . ?
C52 C53 1.377(4) . ?
F53 C53 1.352(3) . ?
C53 C54 1.367(4) . ?
F54 C54 1.340(3) . ?
C54 C55 1.370(4) . ?
F55 C55 1.346(3) . ?
C55 C56 1.377(4) . ?
F56 C56 1.359(3) . ?
C71 C72 1.379(10) . ?
C71 C76 1.380(11) . ?
C71 C77 1.472(10) . ?
C72 C73 1.384(9) . ?
C73 C74 1.374(10) . ?
C74 C75 1.364(11) . ?
C75 C76 1.361(11) . ?
C71A C72A 1.369(12) . ?
C71A C76A 1.379(15) . ?
C71A C77A 1.467(14) . ?
C72A C73A 1.392(11) . ?
C73A C74A 1.386(11) . ?
C74A C75A 1.364(12) . ?
C75A C76A 1.364(12) . ?
C61 C66 1.349(13) . ?
C61 C67 1.368(15) . ?
C61 C62 1.403(12) . ?
C62 C63 1.402(13) . ?
C63 C64 1.384(13) . ?
C64 C65 1.385(13) . ?
C65 C66 1.381(13) . ?
C61A C66A 1.346(11) . ?
C61A C62A 1.379(11) . ?
C61A C67A 1.402(12) . ?
C62A C63A 1.398(11) . ?
C63A C64A 1.399(11) . ?
C64A C65A 1.373(11) . ?
C65A C66A 1.396(11) . ?

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
C1 Zr1 C2 31.11(9) . . ?
C1 Zr1 C16 99.62(10) . . ?
C2 Zr1 C16 125.23(10) . . ?
C1 Zr1 C11 90.85(11) . . ?
C2 Zr1 C11 110.67(11) . . ?
C16 Zr1 C11 80.42(12) . . ?
C1 Zr1 C20 128.49(10) . . ?
C2 Zr1 C20 143.21(10) . . ?
C16 Zr1 C20 32.60(10) . . ?
C11 Zr1 C20 95.17(12) . . ?
C1 Zr1 C17 75.10(10) . . ?
C2 Zr1 C17 94.63(10) . . ?
C16 Zr1 C17 32.37(10) . . ?
C11 Zr1 C17 101.57(12) . . ?
C20 Zr1 C17 53.55(10) . . ?
C1 Zr1 C14 127.28(10) . . ?
C2 Zr1 C14 120.76(11) . . ?
C16 Zr1 C14 108.76(11) . . ?
C11 Zr1 C14 53.24(11) . . ?
C20 Zr1 C14 95.54(11) . . ?
C17 Zr1 C14 141.02(11) . . ?
C1 Zr1 C15 123.18(10) . . ?
C2 Zr1 C15 137.21(10) . . ?
C16 Zr1 C15 79.60(11) . . ?
C11 Zr1 C15 32.49(11) . . ?
C20 Zr1 C15 77.33(11) . . ?
C17 Zr1 C15 110.60(11) . . ?
C14 Zr1 C15 31.74(11) . . ?
C1 Zr1 C18 86.28(10) . . ?
C2 Zr1 C18 90.00(10) . . ?
C16 Zr1 C18 53.69(11) . . ?
C11 Zr1 C18 132.59(12) . . ?
C20 Zr1 C18 53.35(11) . . ?
C17 Zr1 C18 32.40(10) . . ?
C14 Zr1 C18 146.10(11) . . ?
C15 Zr1 C18 129.51(11) . . ?
C1 Zr1 C13 96.42(11) . . ?
C2 Zr1 C13 89.45(10) . . ?
C16 Zr1 C13 130.94(11) . . ?
C11 Zr1 C13 53.19(12) . . ?
C20 Zr1 C13 127.32(12) . . ?
C17 Zr1 C13 153.84(12) . . ?
C14 Zr1 C13 32.40(11) . . ?
C15 Zr1 C13 53.16(11) . . ?
C18 Zr1 C13 173.75(12) . . ?
C1 Zr1 C12 75.75(10) . . ?
C2 Zr1 C12 84.24(10) . . ?
C16 Zr1 C12 110.53(12) . . ?
C11 Zr1 C12 31.98(12) . . ?
C20 Zr1 C12 126.63(12) . . ?
C17 Zr1 C12 122.80(12) . . ?
C14 Zr1 C12 53.11(11) . . ?
C15 Zr1 C12 53.14(11) . . ?
C18 Zr1 C12 154.05(12) . . ?
C13 Zr1 C12 31.95(12) . . ?
C1 Zr1 C19 118.38(10) . . ?
C2 Zr1 C19 116.43(10) . . ?
C16 Zr1 C19 53.50(10) . . ?
C11 Zr1 C19 127.14(12) . . ?
C20 Zr1 C19 31.99(11) . . ?
C17 Zr1 C19 53.34(10) . . ?
C14 Zr1 C19 114.25(11) . . ?
C15 Zr1 C19 106.35(11) . . ?
C18 Zr1 C19 32.12(10) . . ?
C13 Zr1 C19 144.56(12) . . ?
C12 Zr1 C19 158.44(12) . . ?
C1 Zr1 C3 61.06(9) . . ?
C2 Zr1 C3 29.95(8) . . ?
C16 Zr1 C3 145.24(10) . . ?
C11 Zr1 C3 125.08(11) . . ?
C20 Zr1 C3 139.63(10) . . ?
C17 Zr1 C3 113.21(10) . . ?
C14 Zr1 C3 105.77(10) . . ?
C15 Zr1 C3 134.93(10) . . ?
C18 Zr1 C3 94.25(9) . . ?
C13 Zr1 C3 82.21(10) . . ?
C12 Zr1 C3 93.25(11) . . ?
C19 Zr1 C3 107.76(10) . . ?
C1 Zr1 C22 120.21(9) . . ?
C2 Zr1 C22 89.39(8) . . ?
C16 Zr1 C22 124.56(9) . . ?
C11 Zr1 C22 130.67(10) . . ?
C20 Zr1 C22 93.15(9) . . ?
C17 Zr1 C22 121.89(9) . . ?
C14 Zr1 C22 77.60(9) . . ?
C15 Zr1 C22 104.35(10) . . ?
C18 Zr1 C22 89.85(10) . . ?
C13 Zr1 C22 83.92(11) . . ?
C12 Zr1 C22 115.30(11) . . ?
C19 Zr1 C22 73.26(9) . . ?
C3 Zr1 C22 59.81(8) . . ?
C51 B1 C41 111.0(2) . . ?
C51 B1 C31 113.1(2) . . ?
C41 B1 C31 102.74(19) . . ?
C51 B1 C4 106.49(19) . . ?
C41 B1 C4 114.2(2) . . ?
C31 B1 C4 109.4(2) . . ?
C2 C1 C5 133.8(3) . . ?
C2 C1 Zr1 77.69(16) . . ?
C5 C1 Zr1 148.5(2) . . ?
C1 C2 C3 158.2(3) . . ?
C1 C2 Zr1 71.20(16) . . ?
C3 C2 Zr1 87.02(16) . . ?
C2 C3 C4 123.2(2) . . ?
C2 C3 Zr1 63.03(14) . . ?
C4 C3 Zr1 106.41(15) . . ?
C3 C4 C21 108.5(2) . . ?
C3 C4 B1 115.8(2) . . ?
C21 C4 B1 113.5(2) . . ?
C1 C5 C7 109.0(2) . . ?
C1 C5 C6 112.1(2) . . ?
C7 C5 C6 110.4(3) . . ?
C1 C5 C8 107.8(2) . . ?
C7 C5 C8 108.9(3) . . ?
C6 C5 C8 108.6(3) . . ?
C12 C11 C15 108.2(3) . . ?
C12 C11 Zr1 75.34(19) . . ?
C15 C11 Zr1 74.60(18) . . ?
C11 C12 C13 108.2(3) . . ?
C11 C12 Zr1 72.68(19) . . ?
C13 C12 Zr1 74.00(18) . . ?
C12 C13 C14 107.4(3) . . ?
C12 C13 Zr1 74.05(19) . . ?
C14 C13 Zr1 73.29(18) . . ?
C15 C14 C13 108.4(3) . . ?
C15 C14 Zr1 74.20(18) . . ?
C13 C14 Zr1 74.31(18) . . ?
C14 C15 C11 107.8(3) . . ?
C14 C15 Zr1 74.06(18) . . ?
C11 C15 Zr1 72.92(17) . . ?
C17 C16 C20 108.0(3) . . ?
C17 C16 Zr1 74.98(17) . . ?
C20 C16 Zr1 74.47(17) . . ?
C16 C17 C18 107.9(3) . . ?
C16 C17 Zr1 72.65(17) . . ?
C18 C17 Zr1 74.29(17) . . ?
C19 C18 C17 107.8(3) . . ?
C19 C18 Zr1 74.46(17) . . ?
C17 C18 Zr1 73.31(17) . . ?
C20 C19 C18 108.0(3) . . ?
C20 C19 Zr1 72.59(17) . . ?
C18 C19 Zr1 73.42(16) . . ?
C19 C20 C16 108.3(3) . . ?
C19 C20 Zr1 75.42(17) . . ?
C16 C20 Zr1 72.93(16) . . ?
C22 C21 C26 117.0(2) . . ?
C22 C21 C4 121.5(2) . . ?
C26 C21 C4 121.5(2) . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 Zr1 95.72(16) . . ?
C23 C22 Zr1 113.67(19) . . ?
C24 C23 C22 120.3(3) . . ?
C23 C24 C25 118.6(3) . . ?
C26 C25 C24 121.4(3) . . ?
C25 C26 C21 121.1(3) . . ?
C36 C31 C32 113.1(2) . . ?
C36 C31 B1 128.7(2) . . ?
C32 C31 B1 118.1(2) . . ?
F32 C32 C33 115.9(2) . . ?
F32 C32 C31 119.9(2) . . ?
C33 C32 C31 124.2(3) . . ?
F33 C33 C34 119.8(3) . . ?
F33 C33 C32 120.5(3) . . ?
C34 C33 C32 119.7(3) . . ?
F34 C34 C33 120.1(3) . . ?
F34 C34 C35 120.6(3) . . ?
C33 C34 C35 119.3(3) . . ?
F35 C35 C34 120.3(3) . . ?
F35 C35 C36 120.5(3) . . ?
C34 C35 C36 119.2(3) . . ?
F36 C36 C31 121.0(2) . . ?
F36 C36 C35 114.5(3) . . ?
C31 C36 C35 124.5(3) . . ?
C42 C41 C46 111.8(2) . . ?
C42 C41 B1 129.7(2) . . ?
C46 C41 B1 118.5(2) . . ?
F42 C42 C43 113.9(2) . . ?
F42 C42 C41 121.5(2) . . ?
C43 C42 C41 124.6(3) . . ?
F43 C43 C44 120.0(3) . . ?
F43 C43 C42 120.2(3) . . ?
C44 C43 C42 119.8(3) . . ?
F44 C44 C45 120.6(3) . . ?
F44 C44 C43 120.6(3) . . ?
C45 C44 C43 118.7(3) . . ?
F45 C45 C44 120.1(3) . . ?
F45 C45 C46 120.6(3) . . ?
C44 C45 C46 119.3(3) . . ?
F46 C46 C45 115.5(2) . . ?
F46 C46 C41 118.7(2) . . ?
C45 C46 C41 125.8(3) . . ?
C56 C51 C52 112.2(2) . . ?
C56 C51 B1 121.8(2) . . ?
C52 C51 B1 125.7(2) . . ?
F52 C52 C53 114.6(2) . . ?
F52 C52 C51 121.2(2) . . ?
C53 C52 C51 124.2(2) . . ?
F53 C53 C54 119.4(2) . . ?
F53 C53 C52 120.1(2) . . ?
C54 C53 C52 120.4(3) . . ?
F54 C54 C53 120.5(3) . . ?
F54 C54 C55 121.2(3) . . ?
C53 C54 C55 118.3(2) . . ?
F55 C55 C54 119.9(2) . . ?
F55 C55 C56 121.1(3) . . ?
C54 C55 C56 119.0(3) . . ?
F56 C56 C55 115.0(2) . . ?
F56 C56 C51 119.3(2) . . ?
C55 C56 C51 125.7(2) . . ?
C72 C71 C76 117.8(9) . . ?
C72 C71 C77 117.2(9) . . ?
C76 C71 C77 124.9(10) . . ?
C71 C72 C73 120.2(9) . . ?
C74 C73 C72 120.1(9) . . ?
C75 C74 C73 120.0(9) . . ?
C76 C75 C74 119.5(11) . . ?
C75 C76 C71 122.2(11) . . ?
C72A C71A C76A 119.1(12) . . ?
C72A C71A C77A 118.0(15) . . ?
C76A C71A C77A 122.9(15) . . ?
C71A C72A C73A 121.5(11) . . ?
C74A C73A C72A 118.6(11) . . ?
C75A C74A C73A 118.7(12) . . ?
C74A C75A C76A 122.5(14) . . ?
C75A C76A C71A 119.1(14) . . ?
C66 C61 C67 117.3(14) . . ?
C66 C61 C62 120.8(13) . . ?
C67 C61 C62 121.5(14) . . ?
C63 C62 C61 118.6(13) . . ?
C64 C63 C62 118.0(16) . . ?
C63 C64 C65 123.4(16) . . ?
C66 C65 C64 116.6(14) . . ?
C61 C66 C65 122.3(15) . . ?
C66A C61A C62A 118.2(11) . . ?
C66A C61A C67A 127.7(12) . . ?
C62A C61A C67A 114.0(11) . . ?
C61A C62A C63A 117.0(11) . . ?
C62A C63A C64A 121.0(10) . . ?
C65A C64A C63A 123.7(10) . . ?
C64A C65A C66A 110.8(12) . . ?
C61A C66A C65A 129.1(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 Zr1 C1 C2 148.37(17) . . . . ?
C11 Zr1 C1 C2 -131.20(18) . . . . ?
C20 Zr1 C1 C2 131.50(18) . . . . ?
C17 Zr1 C1 C2 127.05(19) . . . . ?
C14 Zr1 C1 C2 -89.0(2) . . . . ?
C15 Zr1 C1 C2 -127.83(18) . . . . ?
C18 Zr1 C1 C2 96.17(18) . . . . ?
C13 Zr1 C1 C2 -78.17(18) . . . . ?
C12 Zr1 C1 C2 -102.73(19) . . . . ?
C19 Zr1 C1 C2 94.83(19) . . . . ?
C3 Zr1 C1 C2 -0.76(16) . . . . ?
C22 Zr1 C1 C2 8.5(2) . . . . ?
C2 Zr1 C1 C5 -179.1(5) . . . . ?
C16 Zr1 C1 C5 -30.7(4) . . . . ?
C11 Zr1 C1 C5 49.7(4) . . . . ?
C20 Zr1 C1 C5 -47.6(4) . . . . ?
C17 Zr1 C1 C5 -52.1(4) . . . . ?
C14 Zr1 C1 C5 91.9(4) . . . . ?
C15 Zr1 C1 C5 53.1(4) . . . . ?
C18 Zr1 C1 C5 -82.9(4) . . . . ?
C13 Zr1 C1 C5 102.7(4) . . . . ?
C12 Zr1 C1 C5 78.2(4) . . . . ?
C19 Zr1 C1 C5 -84.3(4) . . . . ?
C3 Zr1 C1 C5 -179.9(4) . . . . ?
C22 Zr1 C1 C5 -170.6(3) . . . . ?
C5 C1 C2 C3 -177.0(6) . . . . ?
Zr1 C1 C2 C3 3.6(7) . . . . ?
C5 C1 C2 Zr1 179.4(3) . . . . ?
C16 Zr1 C2 C1 -39.3(2) . . . . ?
C11 Zr1 C2 C1 53.5(2) . . . . ?
C20 Zr1 C2 C1 -78.2(2) . . . . ?
C17 Zr1 C2 C1 -50.70(18) . . . . ?
C14 Zr1 C2 C1 112.20(18) . . . . ?
C15 Zr1 C2 C1 76.7(2) . . . . ?
C18 Zr1 C2 C1 -82.80(18) . . . . ?
C13 Zr1 C2 C1 103.43(19) . . . . ?
C12 Zr1 C2 C1 71.85(19) . . . . ?
C19 Zr1 C2 C1 -101.74(18) . . . . ?
C3 Zr1 C2 C1 178.7(3) . . . . ?
C22 Zr1 C2 C1 -172.65(17) . . . . ?
C1 Zr1 C2 C3 -178.7(3) . . . . ?
C16 Zr1 C2 C3 142.07(17) . . . . ?
C11 Zr1 C2 C3 -125.14(18) . . . . ?
C20 Zr1 C2 C3 103.1(2) . . . . ?
C17 Zr1 C2 C3 130.64(18) . . . . ?
C14 Zr1 C2 C3 -66.46(19) . . . . ?
C15 Zr1 C2 C3 -102.0(2) . . . . ?
C18 Zr1 C2 C3 98.54(18) . . . . ?
C13 Zr1 C2 C3 -75.23(18) . . . . ?
C12 Zr1 C2 C3 -106.81(19) . . . . ?
C19 Zr1 C2 C3 79.60(19) . . . . ?
C22 Zr1 C2 C3 8.69(17) . . . . ?
C1 C2 C3 C4 -96.0(8) . . . . ?
Zr1 C2 C3 C4 -92.6(2) . . . . ?
C1 C2 C3 Zr1 -3.4(7) . . . . ?
C1 Zr1 C3 C2 0.79(16) . . . . ?
C16 Zr1 C3 C2 -61.7(2) . . . . ?
C11 Zr1 C3 C2 69.2(2) . . . . ?
C20 Zr1 C3 C2 -115.80(19) . . . . ?
C17 Zr1 C3 C2 -55.38(19) . . . . ?
C14 Zr1 C3 C2 125.05(18) . . . . ?
C15 Zr1 C3 C2 110.2(2) . . . . ?
C18 Zr1 C3 C2 -82.59(18) . . . . ?
C13 Zr1 C3 C2 102.59(19) . . . . ?
C12 Zr1 C3 C2 72.55(18) . . . . ?
C19 Zr1 C3 C2 -112.36(17) . . . . ?
C22 Zr1 C3 C2 -169.93(19) . . . . ?
C1 Zr1 C3 C4 120.18(19) . . . . ?
C2 Zr1 C3 C4 119.4(3) . . . . ?
C16 Zr1 C3 C4 57.7(2) . . . . ?
C11 Zr1 C3 C4 -171.39(17) . . . . ?
C20 Zr1 C3 C4 3.6(2) . . . . ?
C17 Zr1 C3 C4 64.01(18) . . . . ?
C14 Zr1 C3 C4 -115.56(17) . . . . ?
C15 Zr1 C3 C4 -130.45(18) . . . . ?
C18 Zr1 C3 C4 36.80(18) . . . . ?
C13 Zr1 C3 C4 -138.02(19) . . . . ?
C12 Zr1 C3 C4 -168.07(18) . . . . ?
C19 Zr1 C3 C4 7.03(19) . . . . ?
C22 Zr1 C3 C4 -50.54(16) . . . . ?
C2 C3 C4 C21 110.0(3) . . . . ?
Zr1 C3 C4 C21 41.9(2) . . . . ?
C2 C3 C4 B1 -121.0(3) . . . . ?
Zr1 C3 C4 B1 170.84(16) . . . . ?
C51 B1 C4 C3 -99.3(2) . . . . ?
C41 B1 C4 C3 137.8(2) . . . . ?
C31 B1 C4 C3 23.3(3) . . . . ?
C51 B1 C4 C21 27.1(3) . . . . ?
C41 B1 C4 C21 -95.7(2) . . . . ?
C31 B1 C4 C21 149.7(2) . . . . ?
C2 C1 C5 C7 -74.9(4) . . . . ?
Zr1 C1 C5 C7 103.9(4) . . . . ?
C2 C1 C5 C6 162.6(3) . . . . ?
Zr1 C1 C5 C6 -18.6(5) . . . . ?
C2 C1 C5 C8 43.1(4) . . . . ?
Zr1 C1 C5 C8 -138.1(3) . . . . ?
C1 Zr1 C11 C12 60.8(2) . . . . ?
C2 Zr1 C11 C12 36.2(2) . . . . ?
C16 Zr1 C11 C12 160.4(2) . . . . ?
C20 Zr1 C11 C12 -170.5(2) . . . . ?
C17 Zr1 C11 C12 135.7(2) . . . . ?
C14 Zr1 C11 C12 -77.4(2) . . . . ?
C15 Zr1 C11 C12 -114.0(3) . . . . ?
C18 Zr1 C11 C12 146.5(2) . . . . ?
C13 Zr1 C11 C12 -36.6(2) . . . . ?
C19 Zr1 C11 C12 -171.8(2) . . . . ?
C3 Zr1 C11 C12 6.3(3) . . . . ?
C22 Zr1 C11 C12 -71.8(3) . . . . ?
C1 Zr1 C11 C15 174.7(2) . . . . ?
C2 Zr1 C11 C15 150.2(2) . . . . ?
C16 Zr1 C11 C15 -85.6(2) . . . . ?
C20 Zr1 C11 C15 -56.5(2) . . . . ?
C17 Zr1 C11 C15 -110.3(2) . . . . ?
C14 Zr1 C11 C15 36.6(2) . . . . ?
C18 Zr1 C11 C15 -99.5(2) . . . . ?
C13 Zr1 C11 C15 77.4(2) . . . . ?
C12 Zr1 C11 C15 114.0(3) . . . . ?
C19 Zr1 C11 C15 -57.9(3) . . . . ?
C3 Zr1 C11 C15 120.3(2) . . . . ?
C22 Zr1 C11 C15 42.2(3) . . . . ?
C15 C11 C12 C13 -2.0(4) . . . . ?
Zr1 C11 C12 C13 66.0(2) . . . . ?
C15 C11 C12 Zr1 -68.0(2) . . . . ?
C1 Zr1 C12 C11 -115.8(2) . . . . ?
C2 Zr1 C12 C11 -146.2(2) . . . . ?
C16 Zr1 C12 C11 -20.7(2) . . . . ?
C20 Zr1 C12 C11 11.9(3) . . . . ?
C17 Zr1 C12 C11 -54.4(2) . . . . ?
C14 Zr1 C12 C11 77.8(2) . . . . ?
C15 Zr1 C12 C11 37.8(2) . . . . ?
C18 Zr1 C12 C11 -68.2(3) . . . . ?
C13 Zr1 C12 C11 115.5(3) . . . . ?
C19 Zr1 C12 C11 18.0(5) . . . . ?
C3 Zr1 C12 C11 -174.9(2) . . . . ?
C22 Zr1 C12 C11 127.2(2) . . . . ?
C1 Zr1 C12 C13 128.7(2) . . . . ?
C2 Zr1 C12 C13 98.3(2) . . . . ?
C16 Zr1 C12 C13 -136.2(2) . . . . ?
C11 Zr1 C12 C13 -115.5(3) . . . . ?
C20 Zr1 C12 C13 -103.6(2) . . . . ?
C17 Zr1 C12 C13 -169.9(2) . . . . ?
C14 Zr1 C12 C13 -37.7(2) . . . . ?
C15 Zr1 C12 C13 -77.7(2) . . . . ?
C18 Zr1 C12 C13 176.3(2) . . . . ?
C19 Zr1 C12 C13 -97.5(4) . . . . ?
C3 Zr1 C12 C13 69.6(2) . . . . ?
C22 Zr1 C12 C13 11.7(2) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
Zr1 C12 C13 C14 66.3(2) . . . . ?
C11 C12 C13 Zr1 -65.1(2) . . . . ?
C1 Zr1 C13 C12 -49.6(2) . . . . ?
C2 Zr1 C13 C12 -80.0(2) . . . . ?
C16 Zr1 C13 C12 59.1(3) . . . . ?
C11 Zr1 C13 C12 36.7(2) . . . . ?
C20 Zr1 C13 C12 101.3(2) . . . . ?
C17 Zr1 C13 C12 19.4(4) . . . . ?
C14 Zr1 C13 C12 114.2(3) . . . . ?
C15 Zr1 C13 C12 77.6(2) . . . . ?
C18 Zr1 C13 C12 -164.9(9) . . . . ?
C19 Zr1 C13 C12 141.1(2) . . . . ?
C3 Zr1 C13 C12 -109.1(2) . . . . ?
C22 Zr1 C13 C12 -169.4(2) . . . . ?
C1 Zr1 C13 C14 -163.8(2) . . . . ?
C2 Zr1 C13 C14 165.8(2) . . . . ?
C16 Zr1 C13 C14 -55.1(3) . . . . ?
C11 Zr1 C13 C14 -77.5(2) . . . . ?
C20 Zr1 C13 C14 -12.9(3) . . . . ?
C17 Zr1 C13 C14 -94.7(3) . . . . ?
C15 Zr1 C13 C14 -36.62(19) . . . . ?
C18 Zr1 C13 C14 80.9(10) . . . . ?
C12 Zr1 C13 C14 -114.2(3) . . . . ?
C19 Zr1 C13 C14 26.9(3) . . . . ?
C3 Zr1 C13 C14 136.7(2) . . . . ?
C22 Zr1 C13 C14 76.4(2) . . . . ?
C12 C13 C14 C15 0.2(4) . . . . ?
Zr1 C13 C14 C15 67.0(2) . . . . ?
C12 C13 C14 Zr1 -66.8(2) . . . . ?
C1 Zr1 C14 C15 -94.4(2) . . . . ?
C2 Zr1 C14 C15 -131.4(2) . . . . ?
C16 Zr1 C14 C15 24.3(2) . . . . ?
C11 Zr1 C14 C15 -37.5(2) . . . . ?
C20 Zr1 C14 C15 54.9(2) . . . . ?
C17 Zr1 C14 C15 20.9(3) . . . . ?
C18 Zr1 C14 C15 76.3(3) . . . . ?
C13 Zr1 C14 C15 -114.8(3) . . . . ?
C12 Zr1 C14 C15 -77.7(2) . . . . ?
C19 Zr1 C14 C15 81.9(2) . . . . ?
C3 Zr1 C14 C15 -159.78(19) . . . . ?
C22 Zr1 C14 C15 146.9(2) . . . . ?
C1 Zr1 C14 C13 20.4(3) . . . . ?
C2 Zr1 C14 C13 -16.5(2) . . . . ?
C16 Zr1 C14 C13 139.1(2) . . . . ?
C11 Zr1 C14 C13 77.4(2) . . . . ?
C20 Zr1 C14 C13 169.7(2) . . . . ?
C17 Zr1 C14 C13 135.7(2) . . . . ?
C15 Zr1 C14 C13 114.8(3) . . . . ?
C18 Zr1 C14 C13 -168.9(2) . . . . ?
C12 Zr1 C14 C13 37.1(2) . . . . ?
C19 Zr1 C14 C13 -163.3(2) . . . . ?
C3 Zr1 C14 C13 -44.9(2) . . . . ?
C22 Zr1 C14 C13 -98.3(2) . . . . ?
C13 C14 C15 C11 -1.4(4) . . . . ?
Zr1 C14 C15 C11 65.6(2) . . . . ?
C13 C14 C15 Zr1 -67.0(2) . . . . ?
C12 C11 C15 C14 2.1(4) . . . . ?
Zr1 C11 C15 C14 -66.4(2) . . . . ?
C12 C11 C15 Zr1 68.5(2) . . . . ?
C1 Zr1 C15 C14 108.6(2) . . . . ?
C2 Zr1 C15 C14 71.7(3) . . . . ?
C16 Zr1 C15 C14 -156.7(2) . . . . ?
C11 Zr1 C15 C14 114.9(3) . . . . ?
C20 Zr1 C15 C14 -123.5(2) . . . . ?
C17 Zr1 C15 C14 -166.16(19) . . . . ?
C18 Zr1 C15 C14 -135.4(2) . . . . ?
C13 Zr1 C15 C14 37.4(2) . . . . ?
C12 Zr1 C15 C14 77.6(2) . . . . ?
C19 Zr1 C15 C14 -109.8(2) . . . . ?
C3 Zr1 C15 C14 28.0(3) . . . . ?
C22 Zr1 C15 C14 -33.4(2) . . . . ?
C1 Zr1 C15 C11 -6.3(3) . . . . ?
C2 Zr1 C15 C11 -43.2(3) . . . . ?
C16 Zr1 C15 C11 88.5(2) . . . . ?
C20 Zr1 C15 C11 121.7(2) . . . . ?
C17 Zr1 C15 C11 79.0(2) . . . . ?
C14 Zr1 C15 C11 -114.9(3) . . . . ?
C18 Zr1 C15 C11 109.7(2) . . . . ?
C13 Zr1 C15 C11 -77.4(2) . . . . ?
C12 Zr1 C15 C11 -37.2(2) . . . . ?
C19 Zr1 C15 C11 135.3(2) . . . . ?
C3 Zr1 C15 C11 -86.8(2) . . . . ?
C22 Zr1 C15 C11 -148.3(2) . . . . ?
C1 Zr1 C16 C17 -41.0(2) . . . . ?
C2 Zr1 C16 C17 -21.7(2) . . . . ?
C11 Zr1 C16 C17 -130.3(2) . . . . ?
C20 Zr1 C16 C17 114.0(3) . . . . ?
C14 Zr1 C16 C17 -175.97(18) . . . . ?
C15 Zr1 C16 C17 -163.3(2) . . . . ?
C18 Zr1 C16 C17 37.08(18) . . . . ?
C13 Zr1 C16 C17 -148.3(2) . . . . ?
C12 Zr1 C16 C17 -119.31(19) . . . . ?
C19 Zr1 C16 C17 77.3(2) . . . . ?
C3 Zr1 C16 C17 10.9(3) . . . . ?
C22 Zr1 C16 C17 96.40(19) . . . . ?
C1 Zr1 C16 C20 -155.1(2) . . . . ?
C2 Zr1 C16 C20 -135.69(19) . . . . ?
C11 Zr1 C16 C20 115.7(2) . . . . ?
C17 Zr1 C16 C20 -114.0(3) . . . . ?
C14 Zr1 C16 C20 70.0(2) . . . . ?
C15 Zr1 C16 C20 82.7(2) . . . . ?
C18 Zr1 C16 C20 -77.0(2) . . . . ?
C13 Zr1 C16 C20 97.7(2) . . . . ?
C12 Zr1 C16 C20 126.7(2) . . . . ?
C19 Zr1 C16 C20 -36.75(19) . . . . ?
C3 Zr1 C16 C20 -103.1(2) . . . . ?
C22 Zr1 C16 C20 -17.6(2) . . . . ?
C20 C16 C17 C18 1.2(3) . . . . ?
Zr1 C16 C17 C18 -66.5(2) . . . . ?
C20 C16 C17 Zr1 67.7(2) . . . . ?
C1 Zr1 C17 C16 138.0(2) . . . . ?
C2 Zr1 C17 C16 162.39(19) . . . . ?
C11 Zr1 C17 C16 50.2(2) . . . . ?
C20 Zr1 C17 C16 -37.71(18) . . . . ?
C14 Zr1 C17 C16 6.1(3) . . . . ?
C15 Zr1 C17 C16 17.6(2) . . . . ?
C18 Zr1 C17 C16 -114.9(3) . . . . ?
C13 Zr1 C17 C16 64.2(3) . . . . ?
C12 Zr1 C17 C16 76.3(2) . . . . ?
C19 Zr1 C17 C16 -77.8(2) . . . . ?
C3 Zr1 C17 C16 -173.26(17) . . . . ?
C22 Zr1 C17 C16 -105.45(19) . . . . ?
C1 Zr1 C17 C18 -107.1(2) . . . . ?
C2 Zr1 C17 C18 -82.66(19) . . . . ?
C16 Zr1 C17 C18 114.9(3) . . . . ?
C11 Zr1 C17 C18 165.12(19) . . . . ?
C20 Zr1 C17 C18 77.2(2) . . . . ?
C14 Zr1 C17 C18 121.0(2) . . . . ?
C15 Zr1 C17 C18 132.56(19) . . . . ?
C13 Zr1 C17 C18 179.1(2) . . . . ?
C12 Zr1 C17 C18 -168.79(18) . . . . ?
C19 Zr1 C17 C18 37.10(18) . . . . ?
C3 Zr1 C17 C18 -58.3(2) . . . . ?
C22 Zr1 C17 C18 9.5(2) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
Zr1 C17 C18 C19 -67.1(2) . . . . ?
C16 C17 C18 Zr1 65.4(2) . . . . ?
C1 Zr1 C18 C19 -177.8(2) . . . . ?
C2 Zr1 C18 C19 -146.9(2) . . . . ?
C16 Zr1 C18 C19 77.4(2) . . . . ?
C11 Zr1 C18 C19 94.5(2) . . . . ?
C20 Zr1 C18 C19 36.57(18) . . . . ?
C17 Zr1 C18 C19 114.5(3) . . . . ?
C14 Zr1 C18 C19 9.6(3) . . . . ?
C15 Zr1 C18 C19 51.1(2) . . . . ?
C13 Zr1 C18 C19 -62.0(11) . . . . ?
C12 Zr1 C18 C19 136.4(3) . . . . ?
C3 Zr1 C18 C19 -117.19(19) . . . . ?
C22 Zr1 C18 C19 -57.5(2) . . . . ?
C1 Zr1 C18 C17 67.76(19) . . . . ?
C2 Zr1 C18 C17 98.67(19) . . . . ?
C16 Zr1 C18 C17 -37.05(17) . . . . ?
C11 Zr1 C18 C17 -20.0(3) . . . . ?
C20 Zr1 C18 C17 -77.9(2) . . . . ?
C14 Zr1 C18 C17 -104.8(2) . . . . ?
C15 Zr1 C18 C17 -63.3(2) . . . . ?
C13 Zr1 C18 C17 -176.4(10) . . . . ?
C12 Zr1 C18 C17 21.9(3) . . . . ?
C19 Zr1 C18 C17 -114.5(3) . . . . ?
C3 Zr1 C18 C17 128.35(18) . . . . ?
C22 Zr1 C18 C17 -171.95(18) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
Zr1 C18 C19 C20 -64.8(2) . . . . ?
C17 C18 C19 Zr1 66.3(2) . . . . ?
C1 Zr1 C19 C20 118.07(19) . . . . ?
C2 Zr1 C19 C20 153.16(18) . . . . ?
C16 Zr1 C19 C20 37.47(18) . . . . ?
C11 Zr1 C19 C20 2.6(2) . . . . ?
C17 Zr1 C19 C20 78.1(2) . . . . ?
C14 Zr1 C19 C20 -58.6(2) . . . . ?
C15 Zr1 C19 C20 -25.7(2) . . . . ?
C18 Zr1 C19 C20 115.5(3) . . . . ?
C13 Zr1 C19 C20 -74.0(3) . . . . ?
C12 Zr1 C19 C20 -9.2(4) . . . . ?
C3 Zr1 C19 C20 -175.79(18) . . . . ?
C22 Zr1 C19 C20 -126.2(2) . . . . ?
C1 Zr1 C19 C18 2.5(2) . . . . ?
C2 Zr1 C19 C18 37.6(2) . . . . ?
C16 Zr1 C19 C18 -78.1(2) . . . . ?
C11 Zr1 C19 C18 -113.0(2) . . . . ?
C20 Zr1 C19 C18 -115.5(3) . . . . ?
C17 Zr1 C19 C18 -37.44(18) . . . . ?
C14 Zr1 C19 C18 -174.12(19) . . . . ?
C15 Zr1 C19 C18 -141.2(2) . . . . ?
C13 Zr1 C19 C18 170.5(2) . . . . ?
C12 Zr1 C19 C18 -124.8(3) . . . . ?
C3 Zr1 C19 C18 68.7(2) . . . . ?
C22 Zr1 C19 C18 118.3(2) . . . . ?
C18 C19 C20 C16 -0.7(3) . . . . ?
Zr1 C19 C20 C16 -66.1(2) . . . . ?
C18 C19 C20 Zr1 65.4(2) . . . . ?
C17 C16 C20 C19 -0.3(3) . . . . ?
Zr1 C16 C20 C19 67.7(2) . . . . ?
C17 C16 C20 Zr1 -68.1(2) . . . . ?
C1 Zr1 C20 C19 -82.7(2) . . . . ?
C2 Zr1 C20 C19 -42.5(3) . . . . ?
C16 Zr1 C20 C19 -114.8(3) . . . . ?
C11 Zr1 C20 C19 -177.9(2) . . . . ?
C17 Zr1 C20 C19 -77.4(2) . . . . ?
C14 Zr1 C20 C19 128.58(19) . . . . ?
C15 Zr1 C20 C19 154.7(2) . . . . ?
C18 Zr1 C20 C19 -36.72(19) . . . . ?
C13 Zr1 C20 C19 135.5(2) . . . . ?
C12 Zr1 C20 C19 175.79(19) . . . . ?
C3 Zr1 C20 C19 6.2(3) . . . . ?
C22 Zr1 C20 C19 50.74(19) . . . . ?
C1 Zr1 C20 C16 32.1(3) . . . . ?
C2 Zr1 C20 C16 72.3(3) . . . . ?
C11 Zr1 C20 C16 -63.1(2) . . . . ?
C17 Zr1 C20 C16 37.44(19) . . . . ?
C14 Zr1 C20 C16 -116.6(2) . . . . ?
C15 Zr1 C20 C16 -90.5(2) . . . . ?
C18 Zr1 C20 C16 78.1(2) . . . . ?
C13 Zr1 C20 C16 -109.7(2) . . . . ?
C12 Zr1 C20 C16 -69.4(2) . . . . ?
C19 Zr1 C20 C16 114.8(3) . . . . ?
C3 Zr1 C20 C16 121.0(2) . . . . ?
C22 Zr1 C20 C16 165.5(2) . . . . ?
C3 C4 C21 C22 15.1(3) . . . . ?
B1 C4 C21 C22 -115.1(3) . . . . ?
C3 C4 C21 C26 -164.2(2) . . . . ?
B1 C4 C21 C26 65.6(3) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
C4 C21 C22 C23 -179.9(3) . . . . ?
C26 C21 C22 Zr1 121.8(2) . . . . ?
C4 C21 C22 Zr1 -57.5(2) . . . . ?
C1 Zr1 C22 C21 43.32(19) . . . . ?
C2 Zr1 C22 C21 47.71(17) . . . . ?
C16 Zr1 C22 C21 -86.17(19) . . . . ?
C11 Zr1 C22 C21 164.85(17) . . . . ?
C20 Zr1 C22 C21 -95.57(18) . . . . ?
C17 Zr1 C22 C21 -47.4(2) . . . . ?
C14 Zr1 C22 C21 169.45(19) . . . . ?
C15 Zr1 C22 C21 -173.29(17) . . . . ?
C18 Zr1 C22 C21 -42.29(17) . . . . ?
C13 Zr1 C22 C21 137.22(18) . . . . ?
C12 Zr1 C22 C21 131.04(17) . . . . ?
C19 Zr1 C22 C21 -70.21(18) . . . . ?
C3 Zr1 C22 C21 52.71(16) . . . . ?
C1 Zr1 C22 C23 171.46(19) . . . . ?
C2 Zr1 C22 C23 175.8(2) . . . . ?
C16 Zr1 C22 C23 42.0(2) . . . . ?
C11 Zr1 C22 C23 -67.0(2) . . . . ?
C20 Zr1 C22 C23 32.6(2) . . . . ?
C17 Zr1 C22 C23 80.8(2) . . . . ?
C14 Zr1 C22 C23 -62.4(2) . . . . ?
C15 Zr1 C22 C23 -45.2(2) . . . . ?
C18 Zr1 C22 C23 85.8(2) . . . . ?
C13 Zr1 C22 C23 -94.6(2) . . . . ?
C12 Zr1 C22 C23 -100.8(2) . . . . ?
C19 Zr1 C22 C23 57.9(2) . . . . ?
C3 Zr1 C22 C23 -179.1(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
Zr1 C22 C23 C24 -112.9(3) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C26 0.6(5) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
C4 C21 C26 C25 179.9(2) . . . . ?
C51 B1 C31 C36 -12.8(4) . . . . ?
C41 B1 C31 C36 107.0(3) . . . . ?
C4 B1 C31 C36 -131.3(3) . . . . ?
C51 B1 C31 C32 171.6(2) . . . . ?
C41 B1 C31 C32 -68.6(3) . . . . ?
C4 B1 C31 C32 53.1(3) . . . . ?
C36 C31 C32 F32 -176.2(2) . . . . ?
B1 C31 C32 F32 0.1(4) . . . . ?
C36 C31 C32 C33 1.9(4) . . . . ?
B1 C31 C32 C33 178.2(2) . . . . ?
F32 C32 C33 F33 -2.2(4) . . . . ?
C31 C32 C33 F33 179.6(2) . . . . ?
F32 C32 C33 C34 177.0(2) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
F33 C33 C34 F34 -0.4(4) . . . . ?
C32 C33 C34 F34 -179.5(3) . . . . ?
F33 C33 C34 C35 179.4(3) . . . . ?
C32 C33 C34 C35 0.2(4) . . . . ?
F34 C34 C35 F35 -0.4(4) . . . . ?
C33 C34 C35 F35 179.9(3) . . . . ?
F34 C34 C35 C36 179.7(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C32 C31 C36 F36 176.9(2) . . . . ?
B1 C31 C36 F36 1.1(4) . . . . ?
C32 C31 C36 C35 -1.8(4) . . . . ?
B1 C31 C36 C35 -177.6(3) . . . . ?
F35 C35 C36 F36 2.3(4) . . . . ?
C34 C35 C36 F36 -177.8(3) . . . . ?
F35 C35 C36 C31 -179.0(3) . . . . ?
C34 C35 C36 C31 1.0(5) . . . . ?
C51 B1 C41 C42 -122.8(3) . . . . ?
C31 B1 C41 C42 116.1(3) . . . . ?
C4 B1 C41 C42 -2.3(4) . . . . ?
C51 B1 C41 C46 58.7(3) . . . . ?
C31 B1 C41 C46 -62.5(3) . . . . ?
C4 B1 C41 C46 179.1(2) . . . . ?
C46 C41 C42 F42 178.5(2) . . . . ?
B1 C41 C42 F42 -0.1(4) . . . . ?
C46 C41 C42 C43 -2.8(4) . . . . ?
B1 C41 C42 C43 178.6(2) . . . . ?
F42 C42 C43 F43 -0.7(4) . . . . ?
C41 C42 C43 F43 -179.5(2) . . . . ?
F42 C42 C43 C44 179.3(2) . . . . ?
C41 C42 C43 C44 0.6(4) . . . . ?
F43 C43 C44 F44 1.8(4) . . . . ?
C42 C43 C44 F44 -178.2(2) . . . . ?
F43 C43 C44 C45 -177.9(2) . . . . ?
C42 C43 C44 C45 2.0(4) . . . . ?
F44 C44 C45 F45 -0.8(4) . . . . ?
C43 C44 C45 F45 178.9(2) . . . . ?
F44 C44 C45 C46 178.2(2) . . . . ?
C43 C44 C45 C46 -2.1(4) . . . . ?
F45 C45 C46 F46 0.1(4) . . . . ?
C44 C45 C46 F46 -178.9(2) . . . . ?
F45 C45 C46 C41 178.6(2) . . . . ?
C44 C45 C46 C41 -0.5(4) . . . . ?
C42 C41 C46 F46 -178.9(2) . . . . ?
B1 C41 C46 F46 0.0(3) . . . . ?
C42 C41 C46 C45 2.8(4) . . . . ?
B1 C41 C46 C45 -178.4(2) . . . . ?
C41 B1 C51 C56 -167.2(2) . . . . ?
C31 B1 C51 C56 -52.4(3) . . . . ?
C4 B1 C51 C56 67.9(3) . . . . ?
C41 B1 C51 C52 19.7(3) . . . . ?
C31 B1 C51 C52 134.6(3) . . . . ?
C4 B1 C51 C52 -105.2(3) . . . . ?
C56 C51 C52 F52 -176.9(2) . . . . ?
B1 C51 C52 F52 -3.3(4) . . . . ?
C56 C51 C52 C53 2.9(4) . . . . ?
B1 C51 C52 C53 176.5(2) . . . . ?
F52 C52 C53 F53 -2.6(4) . . . . ?
C51 C52 C53 F53 177.6(2) . . . . ?
F52 C52 C53 C54 179.1(2) . . . . ?
C51 C52 C53 C54 -0.6(4) . . . . ?
F53 C53 C54 F54 0.0(4) . . . . ?
C52 C53 C54 F54 178.2(3) . . . . ?
F53 C53 C54 C55 -179.5(3) . . . . ?
C52 C53 C54 C55 -1.3(4) . . . . ?
F54 C54 C55 F55 0.8(4) . . . . ?
C53 C54 C55 F55 -179.7(3) . . . . ?
F54 C54 C55 C56 -178.9(3) . . . . ?
C53 C54 C55 C56 0.6(4) . . . . ?
F55 C55 C56 F56 2.4(4) . . . . ?
C54 C55 C56 F56 -177.9(2) . . . . ?
F55 C55 C56 C51 -177.6(3) . . . . ?
C54 C55 C56 C51 2.1(4) . . . . ?
C52 C51 C56 F56 176.4(2) . . . . ?
B1 C51 C56 F56 2.5(4) . . . . ?
C52 C51 C56 C55 -3.6(4) . . . . ?
B1 C51 C56 C55 -177.5(3) . . . . ?
C76 C71 C72 C73 3(2) . . . . ?
C77 C71 C72 C73 -175.4(10) . . . . ?
C71 C72 C73 C74 -3.0(16) . . . . ?
C72 C73 C74 C75 2.9(18) . . . . ?
C73 C74 C75 C76 -3(3) . . . . ?
C74 C75 C76 C71 3(3) . . . . ?
C72 C71 C76 C75 -3(3) . . . . ?
C77 C71 C76 C75 175.1(17) . . . . ?
C76A C71A C72A C73A 3(3) . . . . ?
C77A C71A C72A C73A -176.7(16) . . . . ?
C71A C72A C73A C74A -2(2) . . . . ?
C72A C73A C74A C75A -4(3) . . . . ?
C73A C74A C75A C76A 9(4) . . . . ?
C74A C75A C76A C71A -8(4) . . . . ?
C72A C71A C76A C75A 2(4) . . . . ?
C77A C71A C76A C75A -179(2) . . . . ?
C66 C61 C62 C63 3(3) . . . . ?
C67 C61 C62 C63 176(2) . . . . ?
C61 C62 C63 C64 -4(3) . . . . ?
C62 C63 C64 C65 1(4) . . . . ?
C63 C64 C65 C66 4(4) . . . . ?
C67 C61 C66 C65 -172(3) . . . . ?
C62 C61 C66 C65 1(5) . . . . ?
C64 C65 C66 C61 -5(5) . . . . ?
C66A C61A C62A C63A 0(2) . . . . ?
C67A C61A C62A C63A -177.7(12) . . . . ?
C61A C62A C63A C64A -1.2(19) . . . . ?
C62A C63A C64A C65A 0.4(19) . . . . ?
C63A C64A C65A C66A 2(2) . . . . ?
C62A C61A C66A C65A 3(4) . . . . ?
C67A C61A C66A C65A 180(2) . . . . ?
C64A C65A C66A C61A -3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.047


#=============================================================================
#  end of cif data for "erk7264" 
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================
_database_code_depnum_ccdc_archive 'CCDC 998327'
