#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/47/4074724.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_4074724
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            'C48.5 H18 Al Br F20 Zr'
_chemical_formula_weight         1178.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.423(5)
_cell_angle_beta                 100.320(5)
_cell_angle_gamma                112.691(5)
_cell_formula_units_Z            2
_cell_length_a                   14.145(4)
_cell_length_b                   14.570(4)
_cell_length_c                   15.542(4)
_cell_measurement_temperature    153(2)
_cell_volume                     2552.9(12)
_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 0.952
_diffrn_measured_fraction_theta_max 0.818
_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  0.1026
_diffrn_reflns_av_sigmaI/netI    0.1675
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.7043
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            green/yello
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.868
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.742
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11048
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.3004
_reflns_number_gt                5220
_reflns_number_total             11048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0508334si20050927_045821.cif
_cod_data_source_block           22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2552.9(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C48.50 H18 Al Br F20 Zr'
_cod_database_code               4074724
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.2468(2) 0.8632(2) 0.1089(2) 0.0448(7) Uani 1 1 d .
Br1 Br 0.43328(7) 0.43730(8) 0.36255(6) 0.0407(3) Uani 1 1 d .
C2 C 0.8073(6) 0.5787(8) 0.5563(7) 0.040(2) Uani 1 1 d .
C3 C 0.8564(7) 0.6386(9) 0.6614(7) 0.049(2) Uani 1 1 d .
H3 H 0.9064 0.7177 0.6947 0.059 Uiso 1 1 calc R
C4 C 0.8318(8) 0.5821(9) 0.7156(8) 0.054(3) Uani 1 1 d .
H4 H 0.8657 0.6233 0.7862 0.065 Uiso 1 1 calc R
C5 C 0.7577(8) 0.4648(10) 0.6690(8) 0.056(3) Uani 1 1 d .
H5 H 0.7452 0.4268 0.7076 0.067 Uiso 1 1 calc R
C6 C 0.7032(8) 0.4054(9) 0.5666(8) 0.048(2) Uani 1 1 d .
H6 H 0.6511 0.3268 0.5341 0.058 Uiso 1 1 calc R
C7 C 0.7257(7) 0.4617(7) 0.5137(7) 0.040(2) Uani 1 1 d .
C8 C 0.6797(7) 0.4207(7) 0.4063(7) 0.040(2) Uani 1 1 d .
C9 C 0.6001(8) 0.3105(8) 0.3315(7) 0.046(2) Uani 1 1 d .
H9 H 0.5690 0.2510 0.3471 0.056 Uiso 1 1 calc R
C10 C 0.5680(9) 0.2911(10) 0.2341(9) 0.067(3) Uani 1 1 d .
H10 H 0.5155 0.2170 0.1819 0.081 Uiso 1 1 calc R
C11 C 0.6127(10) 0.3805(10) 0.2121(8) 0.069(3) Uani 1 1 d .
H11 H 0.5882 0.3648 0.1447 0.082 Uiso 1 1 calc R
C12 C 0.6903(8) 0.4896(10) 0.2836(8) 0.059(3) Uani 1 1 d .
H12 H 0.7163 0.5491 0.2672 0.071 Uiso 1 1 calc R
C13 C 0.7311(7) 0.5103(8) 0.3854(6) 0.039(2) Uani 1 1 d .
C14 C 0.8104(6) 0.6134(8) 0.4780(6) 0.038(2) Uani 1 1 d .
C15 C 0.8687(7) 0.7348(8) 0.4963(7) 0.043(2) Uani 1 1 d .
C16 C 0.9753(7) 0.8168(8) 0.5869(8) 0.057(3) Uani 1 1 d .
H16A H 0.9585 0.8325 0.6475 0.086 Uiso 1 1 calc R
H16B H 1.0128 0.8875 0.5844 0.086 Uiso 1 1 calc R
H16C H 1.0233 0.7831 0.5872 0.086 Uiso 1 1 calc R
C17 C 0.8958(8) 0.7432(10) 0.4059(8) 0.061(3) Uani 1 1 d .
H17A H 0.9361 0.8230 0.4225 0.091 Uiso 1 1 calc R
H17B H 0.8269 0.7038 0.3483 0.091 Uiso 1 1 calc R
H17C H 0.9414 0.7079 0.3898 0.091 Uiso 1 1 calc R
C18 C 0.7740(7) 0.7595(7) 0.5073(7) 0.041(2) Uani 1 1 d .
C19 C 0.7492(7) 0.7900(7) 0.5926(7) 0.038(2) Uani 1 1 d .
H19 H 0.7984 0.8192 0.6581 0.046 Uiso 1 1 calc R
C20 C 0.6398(8) 0.7711(8) 0.5670(8) 0.050(2) Uani 1 1 d .
H20 H 0.6040 0.7859 0.6125 0.060 Uiso 1 1 calc R
C21 C 0.5930(8) 0.7276(9) 0.4650(8) 0.052(3) Uani 1 1 d .
H21 H 0.5205 0.7077 0.4283 0.063 Uiso 1 1 calc R
C22 C 0.6747(7) 0.7184(8) 0.4256(7) 0.041(2) Uani 1 1 d .
H22 H 0.6654 0.6900 0.3573 0.049 Uiso 1 1 calc R
C23 C 0.4117(8) 0.9361(8) 0.1402(7) 0.046(2) Uani 1 1 d .
C24 C 0.4927(8) 1.0092(8) 0.2327(7) 0.046(2) Uani 1 1 d .
C25 C 0.6029(8) 1.0538(8) 0.2515(7) 0.049(2) Uani 1 1 d .
C26 C 0.6383(8) 1.0224(10) 0.1727(8) 0.058(3) Uani 1 1 d .
C27 C 0.5626(9) 0.9491(10) 0.0798(8) 0.062(3) Uani 1 1 d .
C28 C 0.4516(8) 0.9108(8) 0.0643(7) 0.048(2) Uani 1 1 d .
C29 C 0.2191(7) 0.8794(8) 0.2355(7) 0.043(2) Uani 1 1 d .
C30 C 0.2711(8) 0.8490(9) 0.2959(8) 0.053(3) Uani 1 1 d .
C31 C 0.2616(10) 0.8573(10) 0.3838(8) 0.062(3) Uani 1 1 d .
C32 C 0.1969(10) 0.9003(10) 0.4164(9) 0.062(3) Uani 1 1 d .
C33 C 0.1430(8) 0.9314(8) 0.3613(8) 0.049(2) Uani 1 1 d .
C34 C 0.1541(7) 0.9204(8) 0.2718(7) 0.044(2) Uani 1 1 d .
C35 C 0.1941(7) 0.9463(8) 0.0513(7) 0.043(2) Uani 1 1 d .
C36 C 0.2318(7) 1.0609(9) 0.1138(7) 0.048(2) Uani 1 1 d .
C37 C 0.2013(9) 1.1267(9) 0.0845(8) 0.059(3) Uani 1 1 d .
C38 C 0.1330(9) 1.0833(9) -0.0080(8) 0.059(3) Uani 1 1 d .
C39 C 0.0928(8) 0.9690(9) -0.0753(7) 0.050(2) Uani 1 1 d .
C40 C 0.1245(8) 0.9085(8) -0.0431(7) 0.046(2) Uani 1 1 d .
C41 C 0.1658(8) 0.6947(8) 0.0141(7) 0.049(2) Uani 1 1 d .
C42 C 0.2154(10) 0.6286(10) -0.0187(8) 0.063(3) Uani 1 1 d .
C43 C 0.1569(12) 0.5144(10) -0.0895(9) 0.072(4) Uani 1 1 d .
C44 C 0.0434(14) 0.4663(10) -0.1286(9) 0.082(4) Uani 1 1 d .
C45 C -0.0089(10) 0.5258(11) -0.0969(9) 0.070(4) Uani 1 1 d .
C46 C 0.0550(8) 0.6374(9) -0.0270(8) 0.056(3) Uani 1 1 d .
C1S C 0.489(2) 0.6877(19) 0.2116(18) 0.036(8) Uiso 0.25 1 d PD
C2S C 0.5754(18) 0.793(2) 0.2516(19) 0.031(7) Uiso 0.25 1 d PD
C3S C 0.673(2) 0.817(3) 0.240(2) 0.048(9) Uiso 0.25 1 d PD
C4S C 0.679(2) 0.724(2) 0.179(3) 0.053(10) Uiso 0.25 1 d PD
C5S C 0.5956(18) 0.620(2) 0.140(2) 0.032(7) Uiso 0.25 1 d PD
C6S C 0.4992(18) 0.597(2) 0.155(2) 0.032(7) Uiso 0.25 1 d PD
C7S C 0.396(2) 0.488(3) 0.118(3) 0.056(10) Uiso 0.25 1 d PD
F1 F 0.4647(4) 1.0453(5) 0.3130(4) 0.0587(16) Uani 1 1 d .
F2 F 0.6790(5) 1.1246(6) 0.3465(5) 0.0741(19) Uani 1 1 d .
F3 F 0.7456(5) 1.0634(7) 0.1901(5) 0.084(2) Uani 1 1 d .
F4 F 0.5953(6) 0.9195(7) 0.0035(5) 0.085(2) Uani 1 1 d .
F5 F 0.3787(5) 0.8422(5) -0.0326(4) 0.0666(18) Uani 1 1 d .
F6 F 0.3354(6) 0.8039(6) 0.2653(5) 0.0740(19) Uani 1 1 d .
F7 F 0.3151(7) 0.8271(8) 0.4383(6) 0.094(2) Uani 1 1 d .
F8 F 0.1876(6) 0.9126(7) 0.5055(5) 0.087(2) Uani 1 1 d .
F9 F 0.0777(5) 0.9726(5) 0.3931(5) 0.0664(17) Uani 1 1 d .
F10 F 0.0978(5) 0.9520(5) 0.2214(5) 0.0591(15) Uani 1 1 d .
F11 F 0.3033(5) 1.1096(5) 0.2075(4) 0.0643(17) Uani 1 1 d .
F12 F 0.2397(7) 1.2369(6) 0.1514(5) 0.094(2) Uani 1 1 d .
F13 F 0.1023(7) 1.1465(6) -0.0390(6) 0.095(2) Uani 1 1 d .
F14 F 0.0226(6) 0.9261(6) -0.1689(5) 0.084(2) Uani 1 1 d .
F15 F 0.0826(5) 0.7974(5) -0.1134(4) 0.0700(18) Uani 1 1 d .
F16 F 0.3245(5) 0.6716(6) 0.0181(5) 0.0731(18) Uani 1 1 d .
F17 F 0.2067(8) 0.4564(6) -0.1174(7) 0.111(3) Uani 1 1 d .
F18 F -0.0169(9) 0.3547(6) -0.1984(6) 0.131(4) Uani 1 1 d .
F19 F -0.1200(6) 0.4763(7) -0.1333(6) 0.104(3) Uani 1 1 d .
F20 F -0.0013(5) 0.6957(6) 0.0029(6) 0.079(2) Uani 1 1 d .
Zr1 Zr 0.64028(6) 0.58758(7) 0.49325(6) 0.0345(3) Uani 1 1 d .
C8S C 0.011(3) 0.532(3) 0.4189(19) 0.103(10) Uiso 0.50 1 d PD
C9S C 0.0711(16) 0.5983(17) 0.5125(15) 0.053(5) Uiso 0.50 1 d PD
C10S C 0.068(2) 0.578(2) 0.5865(17) 0.076(7) Uiso 0.50 1 d PD
C11S C 0.072(5) 0.561(5) 0.673(3) 0.094(18) Uiso 0.25 1 d PD
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'
Br Br -0.2901 2.4595 '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
C35 Al1 C41 111.5(4) . .
C35 Al1 C29 111.9(4) . .
C41 Al1 C29 105.7(4) . .
C35 Al1 C23 105.6(4) . .
C41 Al1 C23 112.9(4) . .
C29 Al1 C23 109.2(4) . .
Zr1 Br1 Zr1 92.52(4) . 2_666
C3 C2 C7 115.6(9) . .
C3 C2 C14 133.6(9) . .
C7 C2 C14 110.2(8) . .
C3 C2 Zr1 112.4(6) . .
C7 C2 Zr1 80.3(5) . .
C14 C2 Zr1 68.3(5) . .
C4 C3 C2 120.0(9) . .
C3 C4 C5 121.7(10) . .
C6 C5 C4 119.6(10) . .
C7 C6 C5 118.6(10) . .
C6 C7 C2 124.2(9) . .
C6 C7 C8 129.9(9) . .
C2 C7 C8 105.9(8) . .
C6 C7 Zr1 124.6(6) . .
C2 C7 Zr1 67.2(5) . .
C8 C7 Zr1 74.2(5) . .
C9 C8 C13 122.6(9) . .
C9 C8 C7 128.0(9) . .
C13 C8 C7 109.4(7) . .
C9 C8 Zr1 125.5(6) . .
C13 C8 Zr1 68.5(5) . .
C7 C8 Zr1 73.6(5) . .
C10 C9 C8 118.0(10) . .
C9 C10 C11 120.5(10) . .
C12 C11 C10 123.0(11) . .
C11 C12 C13 117.5(11) . .
C8 C13 C12 118.0(8) . .
C8 C13 C14 109.7(8) . .
C12 C13 C14 131.9(9) . .
C8 C13 Zr1 79.6(5) . .
C12 C13 Zr1 114.5(7) . .
C14 C13 Zr1 67.3(4) . .
C13 C14 C2 104.8(8) . .
C13 C14 C15 128.9(8) . .
C2 C14 C15 125.4(8) . .
C13 C14 Zr1 77.8(5) . .
C2 C14 Zr1 75.9(4) . .
C15 C14 Zr1 103.7(5) . .
C16 C15 C14 116.5(8) . .
C16 C15 C18 112.9(8) . .
C14 C15 C18 96.7(7) . .
C16 C15 C17 106.5(8) . .
C14 C15 C17 112.7(8) . .
C18 C15 C17 111.4(8) . .
C19 C18 C22 105.8(8) . .
C19 C18 C15 126.2(8) . .
C22 C18 C15 125.0(8) . .
C19 C18 Zr1 73.8(5) . .
C22 C18 Zr1 74.1(5) . .
C15 C18 Zr1 101.9(6) . .
C18 C19 C20 109.7(8) . .
C18 C19 Zr1 72.5(5) . .
C20 C19 Zr1 77.0(5) . .
C21 C20 C19 109.1(9) . .
C21 C20 Zr1 75.3(6) . .
C19 C20 Zr1 69.5(5) . .
C20 C21 C22 106.9(9) . .
C20 C21 Zr1 72.7(6) . .
C22 C21 Zr1 69.4(5) . .
C21 C22 C18 108.5(8) . .
C21 C22 Zr1 77.2(6) . .
C18 C22 Zr1 70.8(5) . .
C24 C23 C28 113.7(9) . .
C24 C23 Al1 126.0(7) . .
C28 C23 Al1 120.2(7) . .
F1 C24 C25 115.8(8) . .
F1 C24 C23 119.6(8) . .
C25 C24 C23 124.5(9) . .
C24 C25 F2 121.1(9) . .
C24 C25 C26 119.3(9) . .
F2 C25 C26 119.5(8) . .
F3 C26 C27 120.7(10) . .
F3 C26 C25 120.1(9) . .
C27 C26 C25 119.2(9) . .
F4 C27 C26 119.8(10) . .
F4 C27 C28 121.0(10) . .
C26 C27 C28 119.1(10) . .
F5 C28 C27 116.5(9) . .
F5 C28 C23 119.4(8) . .
C27 C28 C23 124.0(9) . .
C34 C29 C30 113.9(9) . .
C34 C29 Al1 127.0(8) . .
C30 C29 Al1 119.0(7) . .
C31 C30 F6 115.8(10) . .
C31 C30 C29 125.4(10) . .
F6 C30 C29 118.8(10) . .
F7 C31 C30 121.9(11) . .
F7 C31 C32 120.3(11) . .
C30 C31 C32 117.7(11) . .
C33 C32 C31 120.3(11) . .
C33 C32 F8 120.3(11) . .
C31 C32 F8 119.4(11) . .
C32 C33 F9 120.2(10) . .
C32 C33 C34 120.0(10) . .
F9 C33 C34 119.7(9) . .
F10 C34 C29 120.8(9) . .
F10 C34 C33 116.6(9) . .
C29 C34 C33 122.6(10) . .
C40 C35 C36 112.0(9) . .
C40 C35 Al1 130.2(7) . .
C36 C35 Al1 117.8(7) . .
F11 C36 C37 118.2(9) . .
F11 C36 C35 118.1(9) . .
C37 C36 C35 123.7(9) . .
C38 C37 F12 119.8(10) . .
C38 C37 C36 120.5(10) . .
F12 C37 C36 119.6(10) . .
C37 C38 F13 121.8(10) . .
C37 C38 C39 118.9(10) . .
F13 C38 C39 119.3(10) . .
C40 C39 F14 123.6(9) . .
C40 C39 C38 118.3(9) . .
F14 C39 C38 118.1(9) . .
C39 C40 C35 126.6(9) . .
C39 C40 F15 115.1(9) . .
C35 C40 F15 118.3(9) . .
C46 C41 C42 114.1(9) . .
C46 C41 Al1 120.3(8) . .
C42 C41 Al1 125.6(8) . .
F16 C42 C43 114.6(11) . .
F16 C42 C41 121.5(10) . .
C43 C42 C41 123.9(11) . .
F17 C43 C44 122.0(12) . .
F17 C43 C42 121.7(13) . .
C44 C43 C42 116.3(12) . .
C45 C44 F18 119.8(14) . .
C45 C44 C43 122.0(11) . .
F18 C44 C43 118.1(15) . .
F19 C45 C44 121.2(12) . .
F19 C45 C46 121.1(14) . .
C44 C45 C46 117.7(11) . .
C41 C46 C45 125.9(12) . .
C41 C46 F20 118.0(9) . .
C45 C46 F20 116.1(10) . .
C2S C1S C6S 119(3) . .
C1S C2S C3S 125(3) . .
C2S C3S C4S 115(3) . .
C5S C4S C3S 121(3) . .
C4S C5S C6S 123(2) . .
C5S C6S C1S 117(2) . .
C5S C6S C7S 132(2) . .
C1S C6S C7S 111(2) . .
C14 Zr1 C18 57.6(3) . .
C14 Zr1 C19 80.5(3) . .
C18 Zr1 C19 33.8(3) . .
C14 Zr1 C22 79.1(3) . .
C18 Zr1 C22 35.0(3) . .
C19 Zr1 C22 55.9(3) . .
C14 Zr1 C2 35.7(3) . .
C18 Zr1 C2 81.6(3) . .
C19 Zr1 C2 87.5(3) . .
C22 Zr1 C2 111.7(3) . .
C14 Zr1 C13 34.8(3) . .
C18 Zr1 C13 80.7(3) . .
C19 Zr1 C13 111.2(3) . .
C22 Zr1 C13 84.0(3) . .
C2 Zr1 C13 56.0(3) . .
C14 Zr1 C20 111.8(3) . .
C18 Zr1 C20 55.9(3) . .
C19 Zr1 C20 33.5(3) . .
C22 Zr1 C20 54.6(3) . .
C2 Zr1 C20 119.9(3) . .
C13 Zr1 C20 135.2(3) . .
C14 Zr1 C21 111.0(3) . .
C18 Zr1 C21 56.6(3) . .
C19 Zr1 C21 55.0(3) . .
C22 Zr1 C21 33.4(3) . .
C2 Zr1 C21 137.8(3) . .
C13 Zr1 C21 115.8(3) . .
C20 Zr1 C21 32.0(3) . .
C14 Zr1 C7 57.0(3) . .
C18 Zr1 C7 112.2(3) . .
C19 Zr1 C7 119.1(3) . .
C22 Zr1 C7 134.9(3) . .
C2 Zr1 C7 32.5(3) . .
C13 Zr1 C7 54.5(3) . .
C20 Zr1 C7 148.3(3) . .
C21 Zr1 C7 167.9(3) . .
C14 Zr1 C8 55.7(3) . .
C18 Zr1 C8 110.7(3) . .
C19 Zr1 C8 135.8(3) . .
C22 Zr1 C8 114.6(3) . .
C2 Zr1 C8 53.9(3) . .
C13 Zr1 C8 31.8(3) . .
C20 Zr1 C8 166.6(3) . .
C21 Zr1 C8 142.6(3) . .
C7 Zr1 C8 32.3(3) . .
C14 Zr1 Br1 130.4(2) . .
C18 Zr1 Br1 131.1(2) . .
C19 Zr1 Br1 136.7(2) . .
C22 Zr1 Br1 96.2(2) . .
C2 Zr1 Br1 135.7(2) . .
C13 Zr1 Br1 95.7(2) . .
C20 Zr1 Br1 104.3(2) . .
C21 Zr1 Br1 83.1(2) . .
C7 Zr1 Br1 104.13(19) . .
C8 Zr1 Br1 83.74(19) . .
C14 Zr1 Br1 129.1(2) . 2_666
C18 Zr1 Br1 126.5(2) . 2_666
C19 Zr1 Br1 93.1(2) . 2_666
C22 Zr1 Br1 136.8(2) . 2_666
C2 Zr1 Br1 94.0(2) . 2_666
C13 Zr1 Br1 138.6(2) . 2_666
C20 Zr1 Br1 82.7(2) . 2_666
C21 Zr1 Br1 105.6(2) . 2_666
C7 Zr1 Br1 84.6(2) . 2_666
C8 Zr1 Br1 108.6(2) . 2_666
Br1 Zr1 Br1 87.48(4) . 2_666
C9S C8S C11S 163(3) . 2_566
C9S C8S C10S 104(2) . 2_566
C11S C8S C10S 58.7(18) 2_566 2_566
C10S C9S C8S 129(2) . .
C9S C10S C11S 176(4) . .
C9S C10S C8S 126(2) . 2_566
C11S C10S C8S 57(3) . 2_566
C8S C11S C10S 64(2) 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 C35 2.019(10) .
Al1 C41 2.023(10) .
Al1 C29 2.023(10) .
Al1 C23 2.027(10) .
Br1 Zr1 2.6772(13) .
Br1 Zr1 2.7155(13) 2_666
C2 C3 1.413(13) .
C2 C7 1.436(12) .
C2 C14 1.481(13) .
C2 Zr1 2.460(8) .
C3 C4 1.378(14) .
C4 C5 1.409(15) .
C5 C6 1.384(14) .
C6 C7 1.354(13) .
C7 C8 1.466(12) .
C7 Zr1 2.632(9) .
C8 C9 1.403(12) .
C8 C13 1.415(13) .
C8 Zr1 2.640(9) .
C9 C10 1.385(15) .
C10 C11 1.408(17) .
C11 C12 1.375(15) .
C12 C13 1.455(14) .
C13 C14 1.459(12) .
C13 Zr1 2.497(8) .
C14 C15 1.521(13) .
C14 Zr1 2.358(8) .
C15 C16 1.517(13) .
C15 C18 1.537(13) .
C15 C17 1.554(14) .
C18 C19 1.391(13) .
C18 C22 1.449(13) .
C18 Zr1 2.386(9) .
C19 C20 1.415(13) .
C19 Zr1 2.403(8) .
C20 C21 1.385(14) .
C20 Zr1 2.499(10) .
C21 C22 1.428(13) .
C21 Zr1 2.531(10) .
C22 Zr1 2.430(9) .
C23 C24 1.365(13) .
C23 C28 1.389(13) .
C24 F1 1.359(11) .
C24 C25 1.362(13) .
C25 F2 1.364(10) .
C25 C26 1.395(14) .
C26 F3 1.331(11) .
C26 C27 1.345(15) .
C27 F4 1.336(12) .
C27 C28 1.387(14) .
C28 F5 1.371(11) .
C29 C34 1.372(13) .
C29 C30 1.387(14) .
C30 C31 1.363(15) .
C30 F6 1.369(12) .
C31 F7 1.337(13) .
C31 C32 1.366(17) .
C32 C33 1.353(16) .
C32 F8 1.368(12) .
C33 F9 1.355(11) .
C33 C34 1.386(13) .
C34 F10 1.335(11) .
C35 C40 1.378(13) .
C35 C36 1.399(13) .
C36 F11 1.346(10) .
C36 C37 1.372(15) .
C37 C38 1.329(14) .
C37 F12 1.364(12) .
C38 F13 1.351(12) .
C38 C39 1.405(15) .
C39 C40 1.333(14) .
C39 F14 1.354(11) .
C40 F15 1.379(11) .
C41 C46 1.342(14) .
C41 C42 1.405(16) .
C42 F16 1.333(13) .
C42 C43 1.391(16) .
C43 F17 1.305(15) .
C43 C44 1.38(2) .
C44 C45 1.36(2) .
C44 F18 1.364(14) .
C45 F19 1.350(14) .
C45 C46 1.365(15) .
C46 F20 1.392(13) .
C1S C2S 1.345(19) .
C1S C6S 1.374(19) .
C2S C3S 1.357(19) .
C3S C4S 1.383(19) .
C4S C5S 1.322(17) .
C5S C6S 1.358(16) .
C6S C7S 1.486(18) .
Zr1 Br1 2.7155(13) 2_666
C8S C9S 1.29(2) .
C8S C11S 1.42(6) 2_566
C8S C10S 1.53(4) 2_566
C9S C10S 1.29(2) .
C10S C11S 1.45(2) .
C10S C8S 1.53(4) 2_566
C11S C8S 1.42(6) 2_566
