#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/47/4074721.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_4074721
loop_
_publ_author_name
'Chen, Ming-Chou'
'Roberts, John A. S.'
'Seyam, Afif M.'
'Li, Liting'
'Zuccaccia, Cristiano'
'Stahl, Nicholas G.'
'Marks, Tobin J.'
_publ_section_title
;
 Diversity in Weakly Coordinating Anions. Mono- and Polynuclear
 Halo(perfluoroaryl)metalates as Cocatalysts for Stereospecific Olefin
 Polymerization:  Synthesis, Structure, and Reactivity
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2833
_journal_paper_doi               10.1021/om0508334
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C43.5 H21 Al F15.5 Zr'
_chemical_formula_weight         956.30
_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                 101.2370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.9646(8)
_cell_length_b                   21.1165(14)
_cell_length_c                   30.680(2)
_cell_measurement_temperature    153(2)
_cell_volume                     7602.7(9)
_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      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.930
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            35163
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.93
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.727662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3796
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.026
_refine_diff_density_max         1.355
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+15.0817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                6755
_reflns_number_total             9362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0508334si20050927_045821.cif
_cod_data_source_block           19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7602.8(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C43.50 H21 Al F15.50 Zr'
_cod_database_code               4074721
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
Al1 Al 0.34806(7) 0.17233(4) 0.23772(3) 0.02453(19) Uani 1 1 d .
C1 C 0.6892(3) -0.04785(17) 0.09008(12) 0.0383(8) Uani 1 1 d .
H1A H 0.6471 -0.0340 0.1127 0.057 Uiso 1 1 calc R
H1B H 0.7681 -0.0575 0.1042 0.057 Uiso 1 1 calc R
H1C H 0.6532 -0.0859 0.0753 0.057 Uiso 1 1 calc R
C2 C 0.5000 0.0000 0.0000 0.0344(10) Uani 1 2 d S
C3 C 0.7711(3) 0.09913(16) 0.10146(11) 0.0351(7) Uani 1 1 d .
H3 H 0.8375 0.0881 0.1255 0.042 Uiso 1 1 calc R
C4 C 0.6554(3) 0.09557(17) 0.10540(12) 0.0428(9) Uani 1 1 d .
H4 H 0.6264 0.0795 0.1318 0.051 Uiso 1 1 calc R
C5 C 0.5902(3) 0.12367(16) 0.06805(13) 0.0417(9) Uani 1 1 d .
H5 H 0.5061 0.1310 0.0629 0.050 Uiso 1 1 calc R
C6 C 0.6644(3) 0.14547(15) 0.04019(12) 0.0365(8) Uani 1 1 d .
H6 H 0.6416 0.1727 0.0133 0.044 Uiso 1 1 calc R
C7 C 0.7783(3) 0.13148(14) 0.06134(11) 0.0314(7) Uani 1 1 d .
C8 C 0.8802(3) 0.12910(14) 0.03802(10) 0.0286(6) Uani 1 1 d .
C9 C 0.9936(3) 0.13211(16) 0.07129(11) 0.0342(7) Uani 1 1 d .
H9A H 1.0081 0.1758 0.0817 0.051 Uiso 1 1 calc R
H9B H 1.0553 0.1179 0.0568 0.051 Uiso 1 1 calc R
H9C H 0.9898 0.1046 0.0967 0.051 Uiso 1 1 calc R
C10 C 0.8790(3) 0.18498(15) 0.00616(11) 0.0338(7) Uani 1 1 d .
H10A H 0.8021 0.1902 -0.0116 0.051 Uiso 1 1 calc R
H10B H 0.9328 0.1769 -0.0135 0.051 Uiso 1 1 calc R
H10C H 0.9013 0.2237 0.0233 0.051 Uiso 1 1 calc R
C11 C 0.8584(3) 0.06365(14) 0.01481(10) 0.0259(6) Uani 1 1 d .
C12 C 0.8918(3) 0.00242(14) 0.03438(10) 0.0261(6) Uani 1 1 d .
C13 C 0.9681(3) -0.01801(15) 0.07351(11) 0.0303(7) Uani 1 1 d .
H13 H 1.0125 0.0122 0.0924 0.036 Uiso 1 1 calc R
C14 C 0.9776(3) -0.08116(15) 0.08394(11) 0.0336(7) Uani 1 1 d .
H14 H 1.0297 -0.0941 0.1098 0.040 Uiso 1 1 calc R
C15 C 0.9121(3) -0.12729(15) 0.05736(11) 0.0331(7) Uani 1 1 d .
H15 H 0.9193 -0.1705 0.0660 0.040 Uiso 1 1 calc R
C16 C 0.8383(3) -0.11074(14) 0.01919(10) 0.0288(6) Uani 1 1 d .
H16 H 0.7953 -0.1421 0.0010 0.035 Uiso 1 1 calc R
C17 C 0.8274(3) -0.04634(14) 0.00752(10) 0.0258(6) Uani 1 1 d .
C18 C 0.7579(2) -0.01615(14) -0.03026(10) 0.0256(6) Uani 1 1 d .
C19 C 0.6858(3) -0.04258(15) -0.06784(10) 0.0283(6) Uani 1 1 d .
H19 H 0.6776 -0.0872 -0.0708 0.034 Uiso 1 1 calc R
C20 C 0.6281(3) -0.00330(17) -0.09981(10) 0.0333(7) Uani 1 1 d .
H20 H 0.5798 -0.0206 -0.1253 0.040 Uiso 1 1 calc R
C21 C 0.6399(3) 0.06293(17) -0.09504(10) 0.0350(7) Uani 1 1 d .
H21 H 0.5969 0.0895 -0.1171 0.042 Uiso 1 1 calc R
C22 C 0.7113(3) 0.09044(15) -0.05963(10) 0.0313(7) Uani 1 1 d .
H22 H 0.7167 0.1353 -0.0574 0.038 Uiso 1 1 calc R
C23 C 0.7772(3) 0.05137(14) -0.02619(10) 0.0257(6) Uani 1 1 d .
C24 C 0.2932(3) 0.20801(14) 0.28955(10) 0.0259(6) Uani 1 1 d .
C25 C 0.3499(3) 0.24517(14) 0.32360(10) 0.0276(6) Uani 1 1 d .
C26 C 0.3036(3) 0.26473(14) 0.35915(10) 0.0297(6) Uani 1 1 d .
C27 C 0.1937(3) 0.24725(14) 0.36085(10) 0.0289(6) Uani 1 1 d .
C28 C 0.1316(3) 0.21119(15) 0.32740(10) 0.0283(6) Uani 1 1 d .
C29 C 0.1828(3) 0.19224(14) 0.29316(9) 0.0267(6) Uani 1 1 d .
C30 C 0.3240(3) 0.07898(14) 0.23336(10) 0.0265(6) Uani 1 1 d .
C31 C 0.3790(3) 0.03928(15) 0.26684(10) 0.0295(6) Uani 1 1 d .
C32 C 0.3701(3) -0.02582(16) 0.26625(11) 0.0362(7) Uani 1 1 d .
C33 C 0.3027(3) -0.05420(17) 0.23016(13) 0.0423(8) Uani 1 1 d .
C34 C 0.2438(3) -0.01731(17) 0.19611(11) 0.0371(8) Uani 1 1 d .
C35 C 0.2553(3) 0.04737(16) 0.19858(10) 0.0310(7) Uani 1 1 d .
C36 C 0.2903(3) 0.21688(14) 0.18079(10) 0.0273(6) Uani 1 1 d .
C37 C 0.3263(3) 0.20068(14) 0.14194(10) 0.0286(6) Uani 1 1 d .
C38 C 0.2825(3) 0.22577(15) 0.10077(10) 0.0317(7) Uani 1 1 d .
C39 C 0.1945(3) 0.26901(15) 0.09662(11) 0.0338(7) Uani 1 1 d .
C40 C 0.1550(3) 0.28727(14) 0.13394(12) 0.0331(7) Uani 1 1 d .
C41 C 0.2029(3) 0.26152(15) 0.17468(11) 0.0301(7) Uani 1 1 d .
C1S C 0.4774(7) 0.4842(5) 0.2310(2) 0.043(2) Uani 0.50 1 d P
C2S C 0.4061(9) 0.4661(6) 0.1943(3) 0.070(3) Uani 0.50 1 d P
C3S C 0.4808(11) 0.4109(5) 0.2273(3) 0.068(3) Uani 0.50 1 d P
C4S C 0.4045(10) 0.3974(5) 0.1994(3) 0.063(3) Uani 0.50 1 d P
C5S C 0.4617(11) 0.3743(5) 0.2384(3) 0.069(3) Uani 0.50 1 d P
C6S C 0.4398(13) 0.5117(6) 0.2104(9) 0.154(11) Uani 0.50 1 d P
F1 F 0.5000 0.18188(11) 0.2500 0.0269(5) Uani 1 2 d S
F2 F 0.45757(16) 0.26492(9) 0.32319(7) 0.0378(4) Uani 1 1 d .
F3 F 0.36399(17) 0.29951(10) 0.39227(7) 0.0428(5) Uani 1 1 d .
F4 F 0.14784(17) 0.26510(9) 0.39579(6) 0.0384(5) Uani 1 1 d .
F5 F 0.02561(16) 0.19288(10) 0.32993(7) 0.0400(5) Uani 1 1 d .
F6 F 0.12004(16) 0.15653(10) 0.26069(6) 0.0382(4) Uani 1 1 d .
F7 F 0.44732(16) 0.06572(9) 0.30299(6) 0.0364(4) Uani 1 1 d .
F8 F 0.4283(2) -0.06092(11) 0.29968(7) 0.0556(6) Uani 1 1 d .
F9 F 0.2939(2) -0.11738(10) 0.22759(9) 0.0630(7) Uani 1 1 d .
F10 F 0.1769(2) -0.04505(11) 0.16141(7) 0.0514(6) Uani 1 1 d .
F11 F 0.19468(17) 0.08097(10) 0.16419(6) 0.0415(5) Uani 1 1 d .
F12 F 0.41066(17) 0.15710(9) 0.14400(6) 0.0364(4) Uani 1 1 d .
F13 F 0.32324(19) 0.20879(9) 0.06438(6) 0.0422(5) Uani 1 1 d .
F14 F 0.14728(19) 0.29175(10) 0.05652(7) 0.0471(5) Uani 1 1 d .
F15 F 0.06780(18) 0.32828(10) 0.13026(8) 0.0464(5) Uani 1 1 d .
F16 F 0.15912(17) 0.28071(9) 0.20972(7) 0.0403(5) Uani 1 1 d .
Zr1 Zr 0.68761(2) 0.029598(13) 0.039683(9) 0.02387(9) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
F1 Al1 C24 105.60(10) . .
F1 Al1 C36 107.23(11) . .
C24 Al1 C36 114.35(13) . .
F1 Al1 C30 104.61(12) . .
C24 Al1 C30 111.32(13) . .
C36 Al1 C30 112.88(13) . .
Zr1 C2 Zr1 180.0 5_655 .
C4 C3 C7 108.9(3) . .
C4 C3 Zr1 77.08(19) . .
C7 C3 Zr1 72.75(17) . .
C5 C4 C3 107.9(3) . .
C5 C4 Zr1 74.14(19) . .
C3 C4 Zr1 70.06(17) . .
C4 C5 C6 108.6(3) . .
C4 C5 Zr1 74.2(2) . .
C6 C5 Zr1 70.48(18) . .
C7 C6 C5 108.3(3) . .
C7 C6 Zr1 72.39(18) . .
C5 C6 Zr1 76.51(19) . .
C6 C7 C3 106.2(3) . .
C6 C7 C8 125.0(3) . .
C3 C7 C8 125.2(3) . .
C6 C7 Zr1 73.93(18) . .
C3 C7 Zr1 73.39(17) . .
C8 C7 Zr1 101.31(18) . .
C7 C8 C10 111.4(3) . .
C7 C8 C9 111.7(3) . .
C10 C8 C9 106.9(3) . .
C7 C8 C11 99.5(2) . .
C10 C8 C11 114.4(3) . .
C9 C8 C11 113.0(3) . .
C12 C11 C23 106.5(2) . .
C12 C11 C8 126.6(3) . .
C23 C11 C8 125.4(3) . .
C12 C11 Zr1 77.69(16) . .
C23 C11 Zr1 76.01(16) . .
C8 C11 Zr1 101.33(18) . .
C13 C12 C17 116.6(3) . .
C13 C12 C11 134.3(3) . .
C17 C12 C11 109.1(3) . .
C13 C12 Zr1 118.6(2) . .
C17 C12 Zr1 77.60(17) . .
C11 C12 Zr1 68.54(16) . .
C14 C13 C12 120.1(3) . .
C13 C14 C15 121.8(3) . .
C16 C15 C14 120.9(3) . .
C15 C16 C17 118.5(3) . .
C16 C17 C18 130.1(3) . .
C16 C17 C12 122.1(3) . .
C18 C17 C12 107.7(3) . .
C16 C17 Zr1 121.7(2) . .
C18 C17 Zr1 73.92(16) . .
C12 C17 Zr1 70.15(16) . .
C19 C18 C17 130.4(3) . .
C19 C18 C23 121.4(3) . .
C17 C18 C23 108.1(3) . .
C19 C18 Zr1 124.6(2) . .
C17 C18 Zr1 74.48(16) . .
C23 C18 Zr1 68.87(15) . .
C20 C19 C18 119.3(3) . .
C19 C20 C21 120.1(3) . .
C22 C21 C20 122.4(3) . .
C21 C22 C23 119.7(3) . .
C22 C23 C18 116.8(3) . .
C22 C23 C11 134.5(3) . .
C18 C23 C11 108.6(3) . .
C22 C23 Zr1 114.9(2) . .
C18 C23 Zr1 78.60(16) . .
C11 C23 Zr1 69.74(15) . .
C25 C24 C29 114.3(3) . .
C25 C24 Al1 129.4(2) . .
C29 C24 Al1 116.2(2) . .
F2 C25 C24 119.8(3) . .
F2 C25 C26 116.3(3) . .
C24 C25 C26 123.9(3) . .
F3 C26 C27 119.6(3) . .
F3 C26 C25 121.5(3) . .
C27 C26 C25 118.9(3) . .
F4 C27 C28 120.2(3) . .
F4 C27 C26 119.6(3) . .
C28 C27 C26 120.1(3) . .
F5 C28 C27 119.7(3) . .
F5 C28 C29 121.8(3) . .
C27 C28 C29 118.4(3) . .
F6 C29 C28 117.3(3) . .
F6 C29 C24 118.4(3) . .
C28 C29 C24 124.4(3) . .
C35 C30 C31 113.8(3) . .
C35 C30 Al1 125.8(2) . .
C31 C30 Al1 120.4(2) . .
F7 C31 C32 116.8(3) . .
F7 C31 C30 118.5(3) . .
C32 C31 C30 124.6(3) . .
F8 C32 C33 120.6(3) . .
F8 C32 C31 120.8(3) . .
C33 C32 C31 118.5(3) . .
F9 C33 C32 120.6(3) . .
F9 C33 C34 119.6(3) . .
C32 C33 C34 119.8(3) . .
F10 C34 C35 121.2(3) . .
F10 C34 C33 119.6(3) . .
C35 C34 C33 119.2(3) . .
F11 C35 C34 116.4(3) . .
F11 C35 C30 119.6(3) . .
C34 C35 C30 124.1(3) . .
C37 C36 C41 113.7(3) . .
C37 C36 Al1 121.7(2) . .
C41 C36 Al1 124.2(2) . .
F12 C37 C38 116.7(3) . .
F12 C37 C36 118.7(3) . .
C38 C37 C36 124.6(3) . .
F13 C38 C37 121.5(3) . .
F13 C38 C39 119.4(3) . .
C37 C38 C39 119.1(3) . .
F14 C39 C40 120.8(3) . .
F14 C39 C38 120.0(3) . .
C40 C39 C38 119.2(3) . .
F15 C40 C39 119.9(3) . .
F15 C40 C41 120.6(3) . .
C39 C40 C41 119.5(3) . .
F16 C41 C40 116.5(3) . .
F16 C41 C36 119.6(3) . .
C40 C41 C36 123.8(3) . .
Al1 F1 Al1 167.10(16) . 2_655
C1 Zr1 C2 92.35(10) . .
C1 Zr1 C11 122.49(12) . .
C2 Zr1 C11 132.42(7) . .
C1 Zr1 C7 120.65(13) . .
C2 Zr1 C7 133.18(8) . .
C11 Zr1 C7 57.83(10) . .
C1 Zr1 C3 87.50(13) . .
C2 Zr1 C3 137.95(8) . .
C11 Zr1 C3 79.89(10) . .
C7 Zr1 C3 33.86(11) . .
C1 Zr1 C6 134.77(13) . .
C2 Zr1 C6 99.52(8) . .
C11 Zr1 C6 79.06(10) . .
C7 Zr1 C6 33.68(11) . .
C3 Zr1 C6 55.20(12) . .
C1 Zr1 C23 137.71(12) . .
C2 Zr1 C23 98.19(7) . .
C11 Zr1 C23 34.25(10) . .
C7 Zr1 C23 79.67(10) . .
C3 Zr1 C23 109.85(10) . .
C6 Zr1 C23 83.65(11) . .
C1 Zr1 C5 106.04(13) . .
C2 Zr1 C5 86.10(9) . .
C11 Zr1 C5 110.28(10) . .
C7 Zr1 C5 55.06(11) . .
C3 Zr1 C5 53.96(13) . .
C6 Zr1 C5 33.01(11) . .
C23 Zr1 C5 115.42(11) . .
C1 Zr1 C4 80.53(13) . .
C2 Zr1 C4 105.76(9) . .
C11 Zr1 C4 110.76(11) . .
C7 Zr1 C4 55.21(11) . .
C3 Zr1 C4 32.86(11) . .
C6 Zr1 C4 54.24(12) . .
C23 Zr1 C4 133.92(11) . .
C5 Zr1 C4 31.68(13) . .
C1 Zr1 C12 90.01(11) . .
C2 Zr1 C12 135.88(7) . .
C11 Zr1 C12 33.78(10) . .
C7 Zr1 C12 80.49(10) . .
C3 Zr1 C12 86.16(11) . .
C6 Zr1 C12 109.57(10) . .
C23 Zr1 C12 54.79(10) . .
C5 Zr1 C12 135.07(11) . .
C4 Zr1 C12 118.05(11) . .
C1 Zr1 C18 109.38(12) . .
C2 Zr1 C18 84.69(6) . .
C11 Zr1 C18 55.29(9) . .
C7 Zr1 C18 110.42(10) . .
C3 Zr1 C18 134.63(10) . .
C6 Zr1 C18 115.05(10) . .
C23 Zr1 C18 32.53(9) . .
C5 Zr1 C18 143.68(11) . .
C4 Zr1 C18 165.61(10) . .
C12 Zr1 C18 53.34(9) . .
C1 Zr1 C17 83.92(11) . .
C2 Zr1 C17 104.37(7) . .
C11 Zr1 C17 55.19(9) . .
C7 Zr1 C17 110.85(10) . .
C3 Zr1 C17 117.39(11) . .
C6 Zr1 C17 133.26(10) . .
C23 Zr1 C17 53.79(9) . .
C5 Zr1 C17 165.45(10) . .
C4 Zr1 C17 146.48(12) . .
C12 Zr1 C17 32.25(9) . .
C18 Zr1 C17 31.60(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 F1 1.7945(9) .
Al1 C24 1.983(3) .
Al1 C36 1.986(3) .
Al1 C30 1.993(3) .
C1 Zr1 2.248(3) .
C2 Zr1 2.4178(3) 5_655
C2 Zr1 2.4179(3) .
C3 C4 1.415(5) .
C3 C7 1.425(5) .
C3 Zr1 2.451(3) .
C4 C5 1.387(6) .
C4 Zr1 2.541(3) .
C5 C6 1.423(5) .
C5 Zr1 2.541(3) .
C6 C7 1.421(5) .
C6 Zr1 2.463(3) .
C7 C8 1.530(4) .
C7 Zr1 2.443(3) .
C8 C10 1.530(4) .
C8 C9 1.532(4) .
C8 C11 1.553(4) .
C11 C12 1.449(4) .
C11 C23 1.455(4) .
C11 Zr1 2.425(3) .
C12 C13 1.426(4) .
C12 C17 1.444(4) .
C12 Zr1 2.546(3) .
C13 C14 1.371(4) .
C14 C15 1.406(5) .
C15 C16 1.368(4) .
C16 C17 1.406(4) .
C17 C18 1.437(4) .
C17 Zr1 2.643(3) .
C18 C19 1.413(4) .
C18 C23 1.446(4) .
C18 Zr1 2.636(3) .
C19 C20 1.365(5) .
C20 C21 1.410(5) .
C21 C22 1.373(5) .
C22 C23 1.429(4) .
C23 Zr1 2.508(3) .
C24 C25 1.375(4) .
C24 C29 1.387(4) .
C25 F2 1.357(3) .
C25 C26 1.379(4) .
C26 F3 1.344(4) .
C26 C27 1.377(4) .
C27 F4 1.350(3) .
C27 C28 1.374(4) .
C28 F5 1.342(3) .
C28 C29 1.375(4) .
C29 F6 1.354(3) .
C30 C35 1.385(4) .
C30 C31 1.388(4) .
C31 F7 1.363(3) .
C31 C32 1.379(4) .
C32 F8 1.345(4) .
C32 C33 1.374(5) .
C33 F9 1.339(4) .
C33 C34 1.381(5) .
C34 F10 1.336(4) .
C34 C35 1.373(5) .
C35 F11 1.358(4) .
C36 C37 1.387(4) .
C36 C41 1.393(4) .
C37 F12 1.358(4) .
C37 C38 1.376(4) .
C38 F13 1.351(4) .
C38 C39 1.380(5) .
C39 F14 1.339(4) .
C39 C40 1.377(5) .
C40 F15 1.343(4) .
C40 C41 1.381(5) .
C41 F16 1.347(4) .
F1 Al1 1.7945(9) 2_655
