#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:04:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178633 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/44/4074446.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_4074446
loop_
_publ_author_name
'Lee, Suh-Jane'
'Shapiro, Pamela J.'
'Twamley, Brendan'
_publ_section_title
;
 Synthesis and Characterization of [(C5Me4H)2Al]+, an Initiator for the
 Polymerization of Isobutene. X-ray Crystal Structures of
 [(C5Me4H)2Al(μ-Cl)]2and [(C5Me4H)2Al][B(C6F5)4]
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5582
_journal_paper_doi               10.1021/om0606439
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C18 H26 Al, C24 B F20, C6 H5 Br'
_chemical_formula_sum            'C48 H31 Al B Br F20'
_chemical_formula_weight         1105.43
_chemical_name_common            '[Cp'2Al][BCF] + bromobenzene'
_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                 107.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.644(5)
_cell_length_b                   23.988(5)
_cell_length_c                   17.049(3)
_cell_measurement_reflns_used    6241
_cell_measurement_temperature    84(2)
_cell_measurement_theta_max      25.62
_cell_measurement_theta_min      2.53
_cell_volume                     8855(3)
_computing_cell_refinement       'Bruker SAINT+ v. 6.36a'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.36a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      84(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58723
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_correction_T_min  0.8308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2001'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0687
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+21.0206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                5604
_reflns_number_total             10166
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om0606439si20060717_121031.cif
_cod_data_source_block           bt537
_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_sg_symbol_H-M      C2/c
_cod_database_code               4074446
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
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.2311(2) 0.05878(17) 0.0873(3) 0.0186(9) Uani 1 1 d . . .
C1 C 0.27019(18) 0.10291(15) 0.0478(2) 0.0203(8) Uani 1 1 d . . .
C2 C 0.33125(18) 0.09142(15) 0.0514(2) 0.0229(9) Uani 1 1 d . . .
C3 C 0.3667(2) 0.12359(17) 0.0158(3) 0.0278(9) Uani 1 1 d . . .
C4 C 0.3415(2) 0.16990(17) -0.0284(3) 0.0300(10) Uani 1 1 d . . .
C5 C 0.2811(2) 0.18295(17) -0.0353(3) 0.0309(10) Uani 1 1 d . . .
C6 C 0.24729(19) 0.15019(16) 0.0017(2) 0.0255(9) Uani 1 1 d . . .
C7 C 0.16725(18) 0.08458(15) 0.1011(2) 0.0205(8) Uani 1 1 d . . .
C8 C 0.17012(19) 0.13384(16) 0.1452(2) 0.0239(9) Uani 1 1 d . . .
C9 C 0.1222(2) 0.15473(17) 0.1708(3) 0.0297(10) Uani 1 1 d . . .
C10 C 0.0682(2) 0.12655(19) 0.1538(3) 0.0326(10) Uani 1 1 d . . .
C11 C 0.06151(19) 0.07717(18) 0.1100(3) 0.0310(10) Uani 1 1 d . . .
C12 C 0.11083(18) 0.05767(15) 0.0852(2) 0.0233(9) Uani 1 1 d . . .
C13 C 0.26825(17) 0.03953(15) 0.1825(2) 0.0195(8) Uani 1 1 d . . .
C14 C 0.24861(18) -0.00620(16) 0.2176(2) 0.0226(9) Uani 1 1 d . . .
C15 C 0.27477(19) -0.02352(16) 0.2981(2) 0.0237(9) Uani 1 1 d . . .
C16 C 0.32141(19) 0.00710(17) 0.3485(2) 0.0261(9) Uani 1 1 d . . .
C17 C 0.34117(19) 0.05406(17) 0.3190(2) 0.0251(9) Uani 1 1 d . . .
C18 C 0.31525(18) 0.06909(15) 0.2373(2) 0.0205(8) Uani 1 1 d . . .
C19 C 0.21968(17) 0.00707(15) 0.0204(2) 0.0189(8) Uani 1 1 d . . .
C20 C 0.25335(17) -0.04174(15) 0.0289(2) 0.0194(8) Uani 1 1 d . . .
C21 C 0.24796(19) -0.08064(16) -0.0324(3) 0.0253(9) Uani 1 1 d . . .
C22 C 0.2065(2) -0.07182(17) -0.1075(3) 0.0293(10) Uani 1 1 d . . .
C23 C 0.17120(19) -0.02449(17) -0.1206(2) 0.0270(9) Uani 1 1 d . . .
C24 C 0.17850(18) 0.01366(15) -0.0576(2) 0.0212(8) Uani 1 1 d . . .
F2 F 0.35894(10) 0.04572(9) 0.09225(13) 0.0251(5) Uani 1 1 d . . .
F3 F 0.42601(11) 0.10960(10) 0.02288(15) 0.0359(6) Uani 1 1 d . . .
F4 F 0.37506(13) 0.20221(11) -0.06387(17) 0.0448(7) Uani 1 1 d . . .
F5 F 0.25561(13) 0.22815(10) -0.07966(16) 0.0432(7) Uani 1 1 d . . .
F6 F 0.18823(11) 0.16655(9) -0.00971(14) 0.0315(6) Uani 1 1 d . . .
F8 F 0.22365(11) 0.16310(9) 0.16706(14) 0.0301(6) Uani 1 1 d . . .
F9 F 0.12996(12) 0.20250(11) 0.21438(16) 0.0443(7) Uani 1 1 d . . .
F10 F 0.02125(13) 0.14569(12) 0.18000(18) 0.0515(8) Uani 1 1 d . . .
F11 F 0.00801(11) 0.04902(11) 0.09192(17) 0.0420(7) Uani 1 1 d . . .
F12 F 0.10019(10) 0.00863(9) 0.04383(14) 0.0290(5) Uani 1 1 d . . .
F14 F 0.20101(10) -0.03724(9) 0.17239(13) 0.0267(5) Uani 1 1 d . . .
F15 F 0.25379(11) -0.06975(10) 0.32627(14) 0.0335(6) Uani 1 1 d . . .
F16 F 0.34758(12) -0.00855(10) 0.42720(13) 0.0365(6) Uani 1 1 d . . .
F17 F 0.38632(11) 0.08578(10) 0.36778(14) 0.0345(6) Uani 1 1 d . . .
F18 F 0.33983(10) 0.11556(9) 0.21429(13) 0.0258(5) Uani 1 1 d . . .
F20 F 0.29663(10) -0.05452(9) 0.10093(13) 0.0252(5) Uani 1 1 d . . .
F21 F 0.28318(12) -0.12670(9) -0.01902(15) 0.0364(6) Uani 1 1 d . . .
F22 F 0.20104(12) -0.10855(10) -0.16930(15) 0.0399(6) Uani 1 1 d . . .
F23 F 0.13056(12) -0.01487(11) -0.19474(14) 0.0393(6) Uani 1 1 d . . .
F24 F 0.14435(10) 0.06067(9) -0.07568(13) 0.0284(5) Uani 1 1 d . . .
Al1 Al 0.0000 0.18797(7) 0.7500 0.0231(4) Uani 1 2 d S . .
C25 C 0.0912(2) 0.16121(19) 0.7653(3) 0.0365(11) Uani 1 1 d . . .
H25A H 0.1167 0.1388 0.8126 0.044 Uiso 1 1 calc R . .
C26 C 0.0529(2) 0.13883(19) 0.6901(3) 0.0370(11) Uani 1 1 d . . .
C27 C 0.0269(2) 0.18462(18) 0.6380(3) 0.0319(10) Uani 1 1 d . . .
C28 C 0.0501(2) 0.23483(18) 0.6813(3) 0.0313(10) Uani 1 1 d . . .
C29 C 0.0897(2) 0.22047(18) 0.7612(3) 0.0340(11) Uani 1 1 d . . .
C30 C 0.0415(3) 0.0780(2) 0.6686(4) 0.0601(17) Uani 1 1 d . . .
H30A H 0.0651 0.0669 0.6314 0.090 Uiso 1 1 calc R . .
H30B H -0.0027 0.0721 0.6417 0.090 Uiso 1 1 calc R . .
H30C H 0.0545 0.0556 0.7188 0.090 Uiso 1 1 calc R . .
C31 C -0.0166(3) 0.1809(2) 0.5530(3) 0.0495(14) Uani 1 1 d . . .
H31A H 0.0072 0.1776 0.5135 0.074 Uiso 1 1 calc R . .
H31B H -0.0421 0.2146 0.5410 0.074 Uiso 1 1 calc R . .
H31C H -0.0432 0.1482 0.5488 0.074 Uiso 1 1 calc R . .
C32 C 0.0379(2) 0.2932(2) 0.6493(3) 0.0486(14) Uani 1 1 d . . .
H32A H 0.0708 0.3048 0.6260 0.073 Uiso 1 1 calc R . .
H32B H 0.0371 0.3183 0.6942 0.073 Uiso 1 1 calc R . .
H32C H -0.0019 0.2946 0.6066 0.073 Uiso 1 1 calc R . .
C33 C 0.1224(2) 0.2608(2) 0.8265(3) 0.0501(14) Uani 1 1 d . . .
H33A H 0.1606 0.2733 0.8161 0.075 Uiso 1 1 calc R . .
H33B H 0.1323 0.2425 0.8802 0.075 Uiso 1 1 calc R . .
H33C H 0.0957 0.2930 0.8260 0.075 Uiso 1 1 calc R . .
Br1A Br 0.27597(6) 0.23998(5) 0.33323(7) 0.0477(4) Uani 0.4644(17) 1 d PG A 1
C43A C 0.3208(1) 0.2828(1) 0.4253(1) 0.0463(12) Uani 0.4644(17) 1 d PG A 1
C44A C 0.3261(3) 0.2642(2) 0.50188(9) 0.0463(12) Uani 0.4644(17) 1 d PG A 1
H44A H 0.3082 0.2297 0.5101 0.056 Uiso 0.4644(17) 1 d PG A 1
C45A C 0.3579(3) 0.2964(3) 0.56772(15) 0.0463(12) Uani 0.4644(17) 1 d PG A 1
H45A H 0.3644 0.2820 0.6215 0.056 Uiso 0.4644(17) 1 d PG A 1
C46A C 0.3810(3) 0.3489(2) 0.5591(3) 0.0463(12) Uani 0.4644(17) 1 d PG A 1
H46A H 0.4018 0.3717 0.6043 0.056 Uiso 0.4644(17) 1 d PG A 1
C47A C 0.3709(3) 0.36423(19) 0.4803(3) 0.0463(12) Uani 0.4644(17) 1 d PG A 1
H47A H 0.3841 0.4007 0.4717 0.056 Uiso 0.4644(17) 1 d PG A 1
C48A C 0.3438(3) 0.33369(14) 0.4108(2) 0.0463(12) Uani 0.4644(17) 1 d PG A 1
H48A H 0.3412 0.3466 0.3572 0.056 Uiso 0.4644(17) 1 d PG A 1
Br1B Br 0.38442(6) 0.31388(5) 0.57410(6) 0.0584(4) Uani 0.5356(17) 1 d PG A 2
C43B C 0.34376(10) 0.29715(8) 0.46214(7) 0.0401(10) Uani 0.5356(17) 1 d PG A 2
C44B C 0.3307(1) 0.3388(1) 0.4063(1) 0.0401(10) Uani 0.5356(17) 1 d PG A 2
H44B H 0.3422 0.3762 0.4223 0.048 Uiso 0.5356(17) 1 d PG A 2
C45B C 0.3003(2) 0.32592(18) 0.32579(9) 0.0401(10) Uani 0.5356(17) 1 d PG A 2
H45B H 0.2939 0.3547 0.2859 0.048 Uiso 0.5356(17) 1 d PG A 2
C46B C 0.2785(2) 0.27289(17) 0.30036(11) 0.0401(10) Uani 0.5356(17) 1 d PG A 2
H46B H 0.2564 0.2640 0.2453 0.048 Uiso 0.5356(17) 1 d PG A 2
C47B C 0.2919(2) 0.23521(12) 0.36159(17) 0.0401(10) Uani 0.5356(17) 1 d PG A 2
H47B H 0.2760 0.1987 0.3473 0.048 Uiso 0.5356(17) 1 d PG A 2
C48B C 0.32561(17) 0.24297(8) 0.44215(15) 0.0401(10) Uani 0.5356(17) 1 d PG A 2
H48B H 0.3356 0.2134 0.4808 0.048 Uiso 0.5356(17) 1 d PG A 2
Al2 Al 0.5000(6) 0.10046(7) 0.7500(5) 0.0254(4) Uani 1 2 d SG . .
C34A C 0.41694(17) 0.06153(17) 0.7605(2) 0.0331(7) Uani 0.50 1 d PG B 1
H34A H 0.3870 0.0420 0.7177 0.040 Uiso 0.50 1 d PG B 1
C35A C 0.47159(16) 0.03771(14) 0.8162(2) 0.0331(7) Uani 0.50 1 d PG B 1
C36A C 0.50418(14) 0.08091(15) 0.8674(2) 0.0331(7) Uani 0.50 1 d PG B 1
C37A C 0.47051(16) 0.13134(14) 0.8449(2) 0.0331(7) Uani 0.50 1 d PG B 1
C38A C 0.41624(16) 0.11980(16) 0.7783(2) 0.0331(7) Uani 0.50 1 d PG B 1
C39A C 0.4907(2) -0.02363(15) 0.8172(3) 0.0331(7) Uani 0.50 1 d PG B 1
H39A H 0.4720 -0.0445 0.8517 0.050 Uiso 0.50 1 d PG B 1
H39B H 0.4773 -0.0383 0.7625 0.050 Uiso 0.50 1 d PG B 1
H39C H 0.5348 -0.0265 0.8381 0.050 Uiso 0.50 1 d PG B 1
C40A C 0.56426(18) 0.0743(2) 0.9342(3) 0.0331(7) Uani 0.50 1 d PG B 1
H40A H 0.5560 0.0650 0.9848 0.050 Uiso 0.50 1 d PG B 1
H40B H 0.5880 0.0450 0.9197 0.050 Uiso 0.50 1 d PG B 1
H40C H 0.5871 0.1085 0.9408 0.050 Uiso 0.50 1 d PG B 1
C41A C 0.4852(2) 0.18694(16) 0.8866(3) 0.0331(7) Uani 0.50 1 d PG B 1
H41A H 0.4650 0.1900 0.9287 0.050 Uiso 0.50 1 d PG B 1
H41B H 0.5291 0.1902 0.9107 0.050 Uiso 0.50 1 d PG B 1
H41C H 0.4709 0.2162 0.8471 0.050 Uiso 0.50 1 d PG B 1
C42A C 0.3686(2) 0.1623(2) 0.7345(3) 0.0331(7) Uani 0.50 1 d PG B 1
H42A H 0.3353 0.1629 0.7589 0.050 Uiso 0.50 1 d PG B 1
H42B H 0.3874 0.1985 0.7393 0.050 Uiso 0.50 1 d PG B 1
H42C H 0.3528 0.1525 0.6776 0.050 Uiso 0.50 1 d PG B 1
C34B C 0.41969(19) 0.07939(17) 0.7901(3) 0.0389(8) Uani 0.50 1 d PG B 2
H34B H 0.3880 0.0531 0.7642 0.047 Uiso 0.50 1 d PG B 2
C35B C 0.47403(18) 0.06771(15) 0.8570(2) 0.0389(8) Uani 0.50 1 d PG B 2
C36B C 0.50641(16) 0.11837(16) 0.8804(2) 0.0389(8) Uani 0.50 1 d PG B 2
C37B C 0.47291(17) 0.16163(14) 0.8295(2) 0.0389(8) Uani 0.50 1 d PG B 2
C38B C 0.41897(17) 0.13782(17) 0.7730(2) 0.0389(8) Uani 0.50 1 d PG B 2
C39B C 0.4931(3) 0.00986(16) 0.8939(4) 0.0389(8) Uani 0.50 1 d PG B 2
H39D H 0.4769 0.0041 0.9394 0.058 Uiso 0.50 1 d PG B 2
H39E H 0.4769 -0.0181 0.8530 0.058 Uiso 0.50 1 d PG B 2
H39F H 0.5373 0.0073 0.9124 0.058 Uiso 0.50 1 d PG B 2
C40B C 0.5661(2) 0.1250(2) 0.9479(3) 0.0389(8) Uani 0.50 1 d PG B 2
H40D H 0.5574 0.1326 0.9986 0.058 Uiso 0.50 1 d PG B 2
H40E H 0.5898 0.0912 0.9531 0.058 Uiso 0.50 1 d PG B 2
H40F H 0.5893 0.1553 0.9349 0.058 Uiso 0.50 1 d PG B 2
C41B C 0.4874(3) 0.22287(15) 0.8364(4) 0.0389(8) Uani 0.50 1 d PG B 2
H41D H 0.4697 0.2395 0.8755 0.058 Uiso 0.50 1 d PG B 2
H41E H 0.5314 0.2280 0.8542 0.058 Uiso 0.50 1 d PG B 2
H41F H 0.4705 0.2403 0.7839 0.058 Uiso 0.50 1 d PG B 2
C42B C 0.3716(2) 0.1693(2) 0.7066(3) 0.0389(8) Uani 0.50 1 d PG B 2
H42D H 0.3394 0.1826 0.7279 0.058 Uiso 0.50 1 d PG B 2
H42E H 0.3911 0.2003 0.6886 0.058 Uiso 0.50 1 d PG B 2
H42F H 0.3542 0.1448 0.6611 0.058 Uiso 0.50 1 d PG B 2
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'
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'
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
C1 B1 C7 114.6(3) . .
C1 B1 C19 101.2(3) . .
C7 B1 C19 114.4(3) . .
C1 B1 C13 113.5(3) . .
C7 B1 C13 100.3(3) . .
C19 B1 C13 113.4(3) . .
C6 C1 C2 112.8(4) . .
C6 C1 B1 126.8(4) . .
C2 C1 B1 120.1(3) . .
F2 C2 C3 116.1(4) . .
F2 C2 C1 119.2(3) . .
C3 C2 C1 124.7(4) . .
F3 C3 C4 119.5(4) . .
F3 C3 C2 120.8(4) . .
C4 C3 C2 119.6(4) . .
F4 C4 C3 120.9(4) . .
F4 C4 C5 120.6(4) . .
C3 C4 C5 118.4(4) . .
F5 C5 C6 120.9(4) . .
F5 C5 C4 118.8(4) . .
C6 C5 C4 120.3(4) . .
F6 C6 C5 115.4(4) . .
F6 C6 C1 120.5(4) . .
C5 C6 C1 124.1(4) . .
C12 C7 C8 113.3(4) . .
C12 C7 B1 126.4(3) . .
C8 C7 B1 119.4(3) . .
F8 C8 C9 116.6(4) . .
F8 C8 C7 119.0(3) . .
C9 C8 C7 124.3(4) . .
F9 C9 C10 120.4(4) . .
F9 C9 C8 119.8(4) . .
C10 C9 C8 119.8(4) . .
F10 C10 C9 120.7(4) . .
F10 C10 C11 119.9(4) . .
C9 C10 C11 119.5(4) . .
F11 C11 C10 120.2(4) . .
F11 C11 C12 121.0(4) . .
C10 C11 C12 118.9(4) . .
F12 C12 C11 114.5(4) . .
F12 C12 C7 121.2(3) . .
C11 C12 C7 124.2(4) . .
C14 C13 C18 113.2(3) . .
C14 C13 B1 120.5(3) . .
C18 C13 B1 125.8(3) . .
F14 C14 C13 119.6(3) . .
F14 C14 C15 115.9(3) . .
C13 C14 C15 124.5(4) . .
F15 C15 C16 120.5(3) . .
F15 C15 C14 120.3(4) . .
C16 C15 C14 119.2(4) . .
F16 C16 C17 120.0(4) . .
F16 C16 C15 120.6(4) . .
C17 C16 C15 119.4(4) . .
F17 C17 C16 120.7(4) . .
F17 C17 C18 119.5(4) . .
C16 C17 C18 119.8(4) . .
F18 C18 C13 121.7(3) . .
F18 C18 C17 114.5(3) . .
C13 C18 C17 123.8(4) . .
C20 C19 C24 113.0(3) . .
C20 C19 B1 126.4(3) . .
C24 C19 B1 120.0(3) . .
F20 C20 C21 114.3(3) . .
F20 C20 C19 121.0(3) . .
C21 C20 C19 124.7(4) . .
F21 C21 C22 119.9(4) . .
F21 C21 C20 120.7(4) . .
C22 C21 C20 119.3(4) . .
F22 C22 C21 120.7(4) . .
F22 C22 C23 119.9(4) . .
C21 C22 C23 119.3(4) . .
F23 C23 C22 120.0(4) . .
F23 C23 C24 120.6(4) . .
C22 C23 C24 119.4(4) . .
F24 C24 C23 116.4(3) . .
F24 C24 C19 119.4(3) . .
C23 C24 C19 124.1(4) . .
C25 Al1 C25 144.5(3) . 2_556
C25 Al1 C29 39.25(17) . .
C25 Al1 C29 175.9(2) 2_556 .
C25 Al1 C29 175.9(2) . 2_556
C25 Al1 C29 39.25(16) 2_556 2_556
C29 Al1 C29 137.1(3) . 2_556
C25 Al1 C26 39.23(18) . .
C25 Al1 C26 116.03(19) 2_556 .
C29 Al1 C26 65.95(18) . .
C29 Al1 C26 144.11(18) 2_556 .
C25 Al1 C26 116.03(19) . 2_556
C25 Al1 C26 39.23(18) 2_556 2_556
C29 Al1 C26 144.11(18) . 2_556
C29 Al1 C26 65.95(18) 2_556 2_556
C26 Al1 C26 113.2(3) . 2_556
C25 Al1 C28 64.89(17) . .
C25 Al1 C28 137.78(18) 2_556 .
C29 Al1 C28 39.05(16) . .
C29 Al1 C28 113.41(18) 2_556 .
C26 Al1 C28 64.76(17) . .
C26 Al1 C28 175.94(18) 2_556 .
C25 Al1 C28 137.78(18) . 2_556
C25 Al1 C28 64.89(17) 2_556 2_556
C29 Al1 C28 113.41(18) . 2_556
C29 Al1 C28 39.05(16) 2_556 2_556
C26 Al1 C28 175.94(18) . 2_556
C26 Al1 C28 64.75(17) 2_556 2_556
C28 Al1 C28 117.5(3) . 2_556
C25 Al1 C27 65.14(18) . .
C25 Al1 C27 113.44(18) 2_556 .
C29 Al1 C27 65.59(18) . .
C29 Al1 C27 116.13(18) 2_556 .
C26 Al1 C27 38.65(17) . .
C26 Al1 C27 137.74(19) 2_556 .
C28 Al1 C27 38.50(16) . .
C28 Al1 C27 145.19(18) 2_556 .
C25 Al1 C27 113.44(18) . 2_556
C25 Al1 C27 65.14(18) 2_556 2_556
C29 Al1 C27 116.13(18) . 2_556
C29 Al1 C27 65.59(18) 2_556 2_556
C26 Al1 C27 137.74(18) . 2_556
C26 Al1 C27 38.65(17) 2_556 2_556
C28 Al1 C27 145.19(18) . 2_556
C28 Al1 C27 38.50(16) 2_556 2_556
C27 Al1 C27 175.7(2) . 2_556
C29 C25 C26 109.4(4) . .
C29 C25 Al1 71.4(3) . .
C26 C25 Al1 71.8(2) . .
C29 C25 H25A 125.3 . .
C26 C25 H25A 125.3 . .
Al1 C25 H25A 125.3 . .
C25 C26 C27 107.5(4) . .
C25 C26 C30 126.8(4) . .
C27 C26 C30 125.7(5) . .
C25 C26 Al1 69.0(3) . .
C27 C26 Al1 71.7(2) . .
C30 C26 Al1 124.6(3) . .
C26 C27 C28 107.8(4) . .
C26 C27 C31 126.3(4) . .
C28 C27 C31 126.0(4) . .
C26 C27 Al1 69.7(2) . .
C28 C27 Al1 70.7(3) . .
C31 C27 Al1 125.5(3) . .
C27 C28 C29 108.7(4) . .
C27 C28 C32 126.8(4) . .
C29 C28 C32 124.5(4) . .
C27 C28 Al1 70.8(2) . .
C29 C28 Al1 69.1(2) . .
C32 C28 Al1 127.8(3) . .
C25 C29 C28 106.6(4) . .
C25 C29 C33 127.6(4) . .
C28 C29 C33 125.9(4) . .
C25 C29 Al1 69.4(2) . .
C28 C29 Al1 71.8(2) . .
C33 C29 Al1 123.6(3) . .
C26 C30 H30A 109.5 . .
C26 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C26 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C31 H31A 109.5 . .
C27 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C27 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C32 H32A 109.5 . .
C28 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C28 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C29 C33 H33A 109.5 . .
C29 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C29 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
H46B Br1A H47B 124.9 . .
C44A C43A C48A 122.5 . .
C44A C43A Br1A 119.4 . .
C48A C43A Br1A 118.0 . .
C43A C44A C45A 118.5 . .
C44A C45A C46A 123.1 . .
C47A C46A C45A 113.3 . .
C46A C47A C48A 128.1 . .
C47A C48A C43A 114.4 . .
C43B Br1B H45A 110.3 . .
C43B Br1B H46A 122.9 . .
C44B C43B C48B 122.5 . .
C44B C43B Br1B 119.4 . .
C48B C43B Br1B 118.0 . .
C43B C44B C45B 118.5 . .
C43B C44B H48A 134.6 . .
C45B C44B H48A 49.4 . .
C43B C44B H44B 120.8 . .
C45B C44B H44B 120.8 . .
C44B C45B C46B 123.1 . .
C46B C45B H48A 140.6 . .
C44B C45B H45B 118.5 . .
C46B C45B H45B 118.5 . .
C47B C46B C45B 113.2 . .
C47B C46B H46B 123.4 . .
C45B C46B H46B 123.4 . .
C46B C47B C48B 128.1 . .
C46B C47B H47B 116.0 . .
C48B C47B H47B 116.0 . .
C47B C48B C43B 114.4 . .
C47B C48B H44A 127.0 . .
C43B C48B H44A 98.6 . .
C47B C48B H48B 122.8 . .
C43B C48B H48B 122.8 . .
C36A Al2 C36A 153.3(3) 2_656 .
C36A Al2 C37A 157.6(5) 2_656 .
C36A Al2 C37A 40.7(3) . .
C36A Al2 C37A 40.7(3) 2_656 2_656
C36A Al2 C37A 157.6(6) . 2_656
C37A Al2 C37A 137.9(2) . 2_656
C36A Al2 C35A 115.6(2) 2_656 .
C36A Al2 C35A 40.1(2) . .
C37A Al2 C35A 67.3(5) . .
C37A Al2 C35A 154.7(5) 2_656 .
C36A Al2 C35A 40.1(3) 2_656 2_656
C36A Al2 C35A 115.6(2) . 2_656
C37A Al2 C35A 154.7(5) . 2_656
C37A Al2 C35A 67.3(5) 2_656 2_656
C35A Al2 C35A 88.01(19) . 2_656
C36A Al2 C38A 118.9(4) 2_656 .
C36A Al2 C38A 67.4(5) . .
C37A Al2 C38A 39.9(3) . .
C37A Al2 C38A 127.7(3) 2_656 .
C35A Al2 C38A 66.5(5) . .
C35A Al2 C38A 135.2(4) 2_656 .
C36A Al2 C38A 67.5(5) 2_656 2_656
C36A Al2 C38A 118.9(4) . 2_656
C37A Al2 C38A 127.7(3) . 2_656
C37A Al2 C38A 39.9(3) 2_656 2_656
C35A Al2 C38A 135.2(4) . 2_656
C35A Al2 C38A 66.5(5) 2_656 2_656
C38A Al2 C38A 155.0(3) . 2_656
C36A Al2 C34A 101.1(3) 2_656 .
C36A Al2 C34A 66.9(5) . .
C37A Al2 C34A 66.3(5) . .
C37A Al2 C34A 135.5(3) 2_656 .
C35A Al2 C34A 39.6(3) . .
C35A Al2 C34A 98.5(3) 2_656 .
C38A Al2 C34A 38.9(3) . .
C38A Al2 C34A 165.0(5) 2_656 .
C36A Al2 C34A 66.9(6) 2_656 2_656
C36A Al2 C34A 101.08(19) . 2_656
C37A Al2 C34A 135.48(17) . 2_656
C37A Al2 C34A 66.3(6) 2_656 2_656
C35A Al2 C34A 98.5(2) . 2_656
C35A Al2 C34A 39.6(3) 2_656 2_656
C38A Al2 C34A 165.0(5) . 2_656
C38A Al2 C34A 38.9(4) 2_656 2_656
C34A Al2 C34A 128.6(2) . 2_656
C36A Al2 C38B 118.3(4) 2_656 .
C36A Al2 C38B 73.5(6) . .
C37A Al2 C38B 39.4(3) . .
C37A Al2 C38B 118.5(3) 2_656 .
C35A Al2 C38B 77.9(6) . .
C35A Al2 C38B 143.2(4) 2_656 .
C38A Al2 C38B 11.92(18) . .
C38A Al2 C38B 143.1(3) 2_656 .
C34A Al2 C38B 50.3(4) . .
C34A Al2 C38B 174.6(4) 2_656 .
C36A Al2 C38B 73.5(6) 2_656 2_656
C36A Al2 C38B 118.3(3) . 2_656
C37A Al2 C38B 118.5(2) . 2_656
C37A Al2 C38B 39.4(5) 2_656 2_656
C35A Al2 C38B 143.2(4) . 2_656
C35A Al2 C38B 77.9(6) 2_656 2_656
C38A Al2 C38B 143.1(3) . 2_656
C38A Al2 C38B 11.9(3) 2_656 2_656
C34A Al2 C38B 174.6(5) . 2_656
C34A Al2 C38B 50.3(4) 2_656 2_656
C38B Al2 C38B 131.4(3) . 2_656
C38A C34A C35A 108.0 . .
C38A C34A Al2 70.0(3) . .
C35A C34A Al2 67.92(13) . .
Al2 C34A H34A 126.0 . .
Al2 C34A H34B 171.0 . .
C36A C35A C34A 108.0 . .
C36A C35A C39A 127.0 . .
C34A C35A C39A 125.0 . .
C36A C35A Al2 67.58(19) . .
C34A C35A Al2 72.5(3) . .
C39A C35A Al2 124.5(4) . .
Al2 C35A H39E 152.4 . .
C35A C36A C37A 108.4 . .
C35A C36A C40A 125.5 . .
C37A C36A C40A 126.1 . .
C35A C36A Al2 72.3(2) . .
C37A C36A Al2 70.8(3) . .
C40A C36A Al2 122.8(4) . .
C36A C37A C38A 108.5 . .
C36A C37A C41A 126.9 . .
C38A C37A C41A 124.4 . .
C36A C37A Al2 68.57(13) . .
C38A C37A Al2 73.1(3) . .
C41A C37A Al2 127.8(3) . .
C34A C38A C37A 107.2 . .
C34A C38A C42A 127.2 . .
C37A C38A C42A 125.6 . .
C34A C38A Al2 71.05(17) . .
C37A C38A Al2 67.03(17) . .
C42A C38A Al2 125.9(2) . .
H42D C42A H42E 86.9 . .
H42D C42A H42F 95.7 . .
H42E C42A H42F 72.0 . .
C38B C34B C35B 108.0 . .
C38B C34B Al2 70.69(15) . .
C35B C34B Al2 72.29(15) . .
C38B C34B H34A 115.8 . .
C35B C34B H34A 128.7 . .
Al2 C34B H34A 97.7 . .
C38B C34B H34B 125.9 . .
C35B C34B H34B 125.9 . .
Al2 C34B H34B 125.9 . .
C36B C35B C34B 108.0 . .
C36B C35B C39B 127.0 . .
C34B C35B C39B 125.0 . .
C36B C35B Al2 71.79(16) . .
C34B C35B Al2 69.5(3) . .
C39B C35B Al2 123.2(2) . .
C35B C36B C37B 108.4 . .
C35B C36B C40B 125.5 . .
C37B C36B C40B 126.1 . .
C35B C36B Al2 71.1(3) . .
C37B C36B Al2 70.36(17) . .
C40B C36B Al2 124.4(4) . .
C36B C37B C38B 108.5 . .
C36B C37B C41B 126.9 . .
C38B C37B C41B 124.5 . .
C36B C37B Al2 72.22(16) . .
C38B C37B Al2 69.9(3) . .
C41B C37B Al2 127.2(4) . .
C36B C37B H41C 128.3 . .
C38B C37B H41C 117.4 . .
Al2 C37B H41C 144.9 . .
C34B C38B C37B 107.2 . .
C34B C38B C42B 127.2 . .
C37B C38B C42B 125.6 . .
C34B C38B Al2 71.0(3) . .
C37B C38B Al2 71.84(16) . .
C42B C38B Al2 121.4(2) . .
C35B C39B H39A 125.4 . .
C35B C39B H39D 109.5 . .
C35B C39B H39E 109.5 . .
H39D C39B H39E 109.5 . .
C35B C39B H39F 109.5 . .
H39D C39B H39F 109.5 . .
H39E C39B H39F 109.5 . .
C36B C40B H40C 109.4 . .
C36B C40B H40D 109.5 . .
C36B C40B H40E 109.5 . .
H40D C40B H40E 109.5 . .
C36B C40B H40F 109.5 . .
H40D C40B H40F 109.5 . .
H40E C40B H40F 109.5 . .
C37B C41B H41B 68.7 . .
C37B C41B H41C 62.2 . .
C37B C41B H41D 109.5 . .
C37B C41B H41E 109.5 . .
H41D C41B H41E 109.5 . .
C37B C41B H41F 109.5 . .
H41D C41B H41F 109.5 . .
H41E C41B H41F 109.5 . .
C38B C42B H42A 83.6 . .
C38B C42B H42B 81.9 . .
C38B C42B H42C 113.8 . .
C38B C42B H42D 109.5 . .
C38B C42B H42E 109.5 . .
H42D C42B H42E 109.5 . .
C38B C42B H42F 109.5 . .
H42D C42B H42F 109.5 . .
H42E C42B H42F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C1 1.646(6) .
B1 C7 1.651(6) .
B1 C19 1.653(6) .
B1 C13 1.660(6) .
C1 C6 1.391(5) .
C1 C2 1.393(5) .
C2 F2 1.351(4) .
C2 C3 1.376(6) .
C3 F3 1.355(5) .
C3 C4 1.370(6) .
C4 F4 1.347(5) .
C4 C5 1.374(6) .
C5 F5 1.351(5) .
C5 C6 1.372(6) .
C6 F6 1.352(5) .
C7 C12 1.386(5) .
C7 C8 1.391(5) .
C8 F8 1.355(4) .
C8 C9 1.377(6) .
C9 F9 1.349(5) .
C9 C10 1.353(6) .
C10 F10 1.348(5) .
C10 C11 1.385(6) .
C11 F11 1.342(5) .
C11 C12 1.385(6) .
C12 F12 1.357(4) .
C13 C14 1.384(5) .
C13 C18 1.388(5) .
C14 F14 1.350(4) .
C14 C15 1.391(5) .
C15 F15 1.349(4) .
C15 C16 1.364(6) .
C16 F16 1.352(4) .
C16 C17 1.362(6) .
C17 F17 1.349(4) .
C17 C18 1.392(5) .
C18 F18 1.354(4) .
C19 C20 1.381(5) .
C19 C24 1.392(5) .
C20 F20 1.363(4) .
C20 C21 1.381(5) .
C21 F21 1.342(4) .
C21 C22 1.365(6) .
C22 F22 1.351(4) .
C22 C23 1.368(6) .
C23 F23 1.348(4) .
C23 C24 1.383(5) .
C24 F24 1.351(4) .
Al1 C25 2.105(4) .
Al1 C25 2.105(4) 2_556
Al1 C29 2.131(4) .
Al1 C29 2.131(4) 2_556
Al1 C26 2.142(4) .
Al1 C26 2.142(4) 2_556
Al1 C28 2.167(4) .
Al1 C28 2.167(4) 2_556
Al1 C27 2.168(4) .
Al1 C27 2.168(4) 2_556
C25 C29 1.423(6) .
C25 C26 1.426(7) .
C25 H25A 1.0000 .
C26 C27 1.427(6) .
C26 C30 1.508(7) .
C27 C28 1.430(6) .
C27 C31 1.498(6) .
C28 C29 1.437(6) .
C28 C32 1.499(6) .
C29 C33 1.497(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
Br1A C43A 1.9038 .
Br1A H46B 1.5456 .
Br1A H47B 1.0182 .
C43A C44A 1.3519 .
C43A C48A 1.3759 .
C44A C45A 1.3799 .
C44A H44A 0.9500 .
C45A C46A 1.3867 .
C45A H45A 0.9499 .
C46A C47A 1.3465 .
C46A H46A 0.9500 .
C47A C48A 1.3752 .
C47A H47A 0.9500 .
C47A H44B 1.0525 .
C48A H48A 0.9500 .
C48A H44B 1.0410 .
Br1B C43B 1.9035 .
Br1B H45A 1.2880 .
Br1B H46A 1.4913 .
C43B C44B 1.3521 .
C43B C48B 1.3756 .
C44B C45B 1.3797 .
C44B H48A 0.9537 .
C44B H44B 0.9501 .
C45B C46B 1.3871 .
C45B H48A 1.0497 .
C45B H45B 0.9498 .
C46B C47B 1.3466 .
C46B H46B 0.9499 .
C47B C48B 1.3750 .
C47B H47B 0.9500 .
C48B H48B 0.9501 .
Al2 C36A 2.031(12) 2_656
Al2 C36A 2.031(12) .
Al2 C37A 2.060(15) .
Al2 C37A 2.060(16) 2_656
Al2 C35A 2.093(12) .
Al2 C35A 2.093(13) 2_656
Al2 C38A 2.141(17) .
Al2 C38A 2.140(17) 2_656
Al2 C34A 2.154(16) .
Al2 C34A 2.154(15) 2_656
Al2 C38B 2.178(16) .
Al2 C38B 2.178(17) 2_656
C34A C38A 1.4312 .
C34A C35A 1.4394 .
C34A H34A 0.9600 .
C34A H34B 0.7056 .
C35A C36A 1.4152 .
C35A C39A 1.5324 .
C36A C37A 1.4214 .
C36A C40A 1.5056 .
C37A C38A 1.4348 .
C37A C41A 1.5025 .
C38A C42A 1.5137 .
C39A H39A 0.9599 .
C39A H39B 0.9600 .
C39A H39C 0.9599 .
C39A H39E 0.7734 .
C40A H40A 0.9600 .
C40A H40B 0.9599 .
C40A H40C 0.9601 .
C40A H40E 0.7028 .
C41A H41A 0.9601 .
C41A H41B 0.9601 .
C41A H41C 0.9599 .
C42A H42A 0.9600 .
C42A H42B 0.9599 .
C42A H42C 0.9599 .
C42A H42D 0.8018 .
C34B C38B 1.4310 .
C34B C35B 1.4393 .
C34B H34B 0.9600 .
C35B C36B 1.4152 .
C35B C39B 1.5323 .
C36B C37B 1.4214 .
C36B C40B 1.5054 .
C37B C38B 1.4347 .
C37B C41B 1.5024 .
C38B C42B 1.5137 .
C39B H39D 0.9599 .
C39B H39E 0.9600 .
C39B H39F 0.9600 .
C40B H40C 0.6543 .
C40B H40D 0.9599 .
C40B H40E 0.9601 .
C40B H40F 0.9601 .
C41B H41C 0.4890 .
C41B H41D 0.9599 .
C41B H41E 0.9600 .
C41B H41F 0.9600 .
C42B H42B 0.9030 .
C42B H42C 0.6810 .
C42B H42D 0.9600 .
C42B H42E 0.9602 .
C42B H42F 0.9600 .
