# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1606
 
data_d 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 'A. Voigt, S. Filipponi, C.L.B. Macdonald, J.D. Gorden, A.H. Cowley'
 'e-mail: acowley@mail.utexas.edu'
 'submitted to: Chemical Communications, Jan. 2000'
 'manuscript #B001270J'
; 
_chemical_name_common             'decamethylborocenium tetrachloroaluminate' 
_chemical_formula_moiety          '[C20H30B] [AlCl4]' 
_chemical_formula_structural      '[Cp*BCp*] [AlCl4] '
_chemical_formula_analytical      'n/d' 
_chemical_formula_sum             'C40 H60 Al2 B2 Cl8' 
_chemical_formula_weight          900.06 
_chemical_melting_point           'n/d' 
_chemical_compound_source         'selfmade' 
  
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' 
 'Al'  'Al'   0.0645   0.0514 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
  
_cell_length_a                    17.133(3) 
_cell_length_b                    13.611(3) 
_cell_length_c                    20.493(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.30(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      4778.8(16) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     153(2) 
_cell_measurement_reflns_used     n/a 
_cell_measurement_theta_min       n/a 
_cell_measurement_theta_max       n/a 
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.5 
_exptl_crystal_size_min           0.5 
_exptl_crystal_density_meas       n/a 
_exptl_crystal_density_diffrn     1.251 
_exptl_crystal_density_method     n/a 
_exptl_crystal_F_000              1888 
_exptl_absorpt_coefficient_mu     0.535 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   n/a 
_exptl_absorpt_correction_T_max   n/a 
  
_exptl_special_details 
; 
 'Crystals grown from CH2Cl2/d6-benzene mixture at ambient temperature.'
 'Coated with perfluoropolyether and rapidly mounted in cold N2 stream.'
; 
  
_diffrn_ambient_temperature       153(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Nonius KAPPA-CCD' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          n/a 
_diffrn_standards_interval_count  n/a 
_diffrn_standards_interval_time   n/a 
_diffrn_standards_decay_%         n/a 
_diffrn_reflns_number             19718 
_diffrn_reflns_av_R_equivalents   0.0376 
_diffrn_reflns_av_sigmaI/netI     0.0586 
_diffrn_reflns_limit_h_min        -22 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          2.98 
_diffrn_reflns_theta_max          27.49 
_reflns_number_total              10898 
_reflns_number_observed           7129 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Collect software, Nonius B.V. 1998' 
_computing_cell_refinement        DENZO-SMN 
_computing_data_reduction         DENZO-SMN 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'SHELXTL-Plus, XP, Siemens, 1994' 
_computing_publication_material   'SHELXTL-Plus, XCIF, Siemens, 1994' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
  
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
 'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        n/a 
_refine_ls_number_reflns          10898 
_refine_ls_number_parameters      469 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1131 
_refine_ls_R_factor_obs           0.0713 
_refine_ls_wR_factor_all          0.2235 
_refine_ls_wR_factor_obs          0.2069 
_refine_ls_goodness_of_fit_all    1.529 
_refine_ls_goodness_of_fit_obs    1.764 
_refine_ls_restrained_S_all       1.529 
_refine_ls_restrained_S_obs       1.764 
_refine_ls_shift/esd_max          -0.016 
_refine_ls_shift/esd_mean         0.003 
  
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Cl1 Cl 0.81478(5) 0.90853(8) 0.02151(4) 0.0464(3) Uani 1 d . . 
Cl2 Cl 0.78704(6) 0.70242(7) 0.11942(5) 0.0530(3) Uani 1 d . . 
Al1 Al 0.81618(7) 0.85424(8) 0.11879(5) 0.0407(3) Uani 1 d . . 
Cl5 Cl 0.69195(6) 1.10305(10) -0.25585(5) 0.0629(3) Uani 1 d . . 
Cl3 Cl 0.93272(7) 0.87333(9) 0.15607(6) 0.0704(4) Uani 1 d . . 
Al2 Al 0.67392(7) 1.17228(10) -0.16391(5) 0.0474(3) Uani 1 d . . 
Cl7 Cl 0.67764(7) 1.32794(9) -0.17512(6) 0.0663(3) Uani 1 d . . 
Cl8 Cl 0.56180(7) 1.13294(9) -0.12644(6) 0.0715(4) Uani 1 d . . 
Cl4 Cl 0.73681(9) 0.93631(9) 0.17675(7) 0.0866(5) Uani 1 d . . 
Cl6 Cl 0.76426(10) 1.12367(12) -0.10084(6) 0.0925(5) Uani 1 d . . 
C22 C 1.1163(2) 0.6149(3) -0.0931(2) 0.0407(8) Uani 1 d . . 
C31 C 1.1405(2) 0.8396(3) -0.1797(2) 0.0372(8) Uani 1 d . . 
C13 C 1.1345(2) 0.6335(3) 0.3406(2) 0.0354(8) Uani 1 d . . 
C5 C 0.9699(2) 0.8530(3) 0.3933(2) 0.0357(8) Uani 1 d . . 
B1 B 1.0592(2) 0.7221(3) 0.3535(2) 0.0327(8) Uani 1 d . . 
C35 C 1.0623(2) 0.8630(3) -0.1985(2) 0.0402(8) Uani 1 d . . 
C34 C 1.0201(2) 0.8885(3) -0.1414(2) 0.0373(8) Uani 1 d . . 
C1 C 1.0544(2) 0.8344(2) 0.3723(2) 0.0314(7) Uani 1 d . . 
C2 C 1.0984(2) 0.8459(3) 0.4360(2) 0.0387(8) Uani 1 d . . 
C24 C 1.0218(2) 0.6340(3) -0.0147(2) 0.0430(9) Uani 1 d . . 
C32 C 1.1460(2) 0.8486(2) -0.1110(2) 0.0346(8) Uani 1 d . . 
C15 C 1.0071(2) 0.6151(3) 0.3738(2) 0.0408(8) Uani 1 d . . 
C10 C 0.9037(2) 0.8621(3) 0.3467(2) 0.0465(9) Uani 1 d . . 
H10A H 0.9221(2) 0.8521(3) 0.3030(2) 0.070 Uiso 1 calc R . 
H10B H 0.8812(2) 0.9265(3) 0.3502(2) 0.070 Uiso 1 calc R . 
H10C H 0.8649(2) 0.8136(3) 0.3567(2) 0.070 Uiso 1 calc R . 
C21 C 1.0452(2) 0.6611(2) -0.1258(2) 0.0336(7) Uani 1 d . . 
C39 C 0.9353(2) 0.9177(3) -0.1407(2) 0.0549(11) Uani 1 d . . 
H39A H 0.9197(2) 0.9314(3) -0.0967(2) 0.082 Uiso 1 calc R . 
H39B H 0.9041(2) 0.8651(3) -0.1579(2) 0.082 Uiso 1 calc R . 
H39C H 0.9280(2) 0.9754(3) -0.1670(2) 0.082 Uiso 1 calc R . 
C12 C 1.0855(2) 0.6487(3) 0.2853(2) 0.0384(8) Uani 1 d . . 
C25 C 0.9870(2) 0.6621(3) -0.0702(2) 0.0385(8) Uani 1 d . . 
C11 C 1.0065(2) 0.6345(3) 0.3053(2) 0.0379(8) Uani 1 d . . 
C33 C 1.0711(2) 0.8771(3) -0.0870(2) 0.0351(8) Uani 1 d . . 
C4 C 0.9677(2) 0.8616(3) 0.4583(2) 0.0411(9) Uani 1 d . . 
C18 C 1.2224(2) 0.6438(3) 0.3411(2) 0.0445(9) Uani 1 d . . 
H18A H 1.2403(2) 0.6566(3) 0.2976(2) 0.067 Uiso 1 calc R . 
H18B H 1.2455(2) 0.5841(3) 0.3569(2) 0.067 Uiso 1 calc R . 
H18C H 1.2372(2) 0.6973(3) 0.3691(2) 0.067 Uiso 1 calc R . 
C37 C 1.2152(2) 0.8247(3) -0.0694(2) 0.0444(9) Uani 1 d . . 
H37A H 1.2032(2) 0.8377(3) -0.0245(2) 0.067 Uiso 1 calc R . 
H37B H 1.2586(2) 0.8646(3) -0.0824(2) 0.067 Uiso 1 calc R . 
H37C H 1.2283(2) 0.7566(3) -0.0745(2) 0.067 Uiso 1 calc R . 
B2 B 1.0680(2) 0.7725(3) -0.1372(2) 0.0313(8) Uani 1 d . . 
C19 C 1.1134(2) 0.6010(3) 0.4648(2) 0.0495(10) Uani 1 d . . 
H19A H 1.0690(2) 0.5890(3) 0.4921(2) 0.074 Uiso 1 calc R . 
H19B H 1.1399(2) 0.6592(3) 0.4794(2) 0.074 Uiso 1 calc R . 
H19C H 1.1483(2) 0.5460(3) 0.4671(2) 0.074 Uiso 1 calc R . 
C14 C 1.0866(2) 0.6149(3) 0.3955(2) 0.0378(8) Uani 1 d . . 
C20 C 0.9369(2) 0.6039(3) 0.4161(2) 0.0578(11) Uani 1 d . . 
H20A H 0.9532(2) 0.5910(3) 0.4601(2) 0.087 Uiso 1 calc R . 
H20B H 0.9057(2) 0.5503(3) 0.4004(2) 0.087 Uiso 1 calc R . 
H20C H 0.9068(2) 0.6634(3) 0.4148(2) 0.087 Uiso 1 calc R . 
C3 C 1.0475(2) 0.8573(3) 0.4849(2) 0.0439(9) Uani 1 d . . 
C36 C 1.2024(2) 0.8077(3) -0.2256(2) 0.0550(11) Uani 1 d . . 
H36A H 1.1823(2) 0.8087(3) -0.2694(2) 0.083 Uiso 1 calc R . 
H36B H 1.2189(2) 0.7423(3) -0.2147(2) 0.083 Uiso 1 calc R . 
H36C H 1.2461(2) 0.8516(3) -0.2223(2) 0.083 Uiso 1 calc R . 
C6 C 1.0826(2) 0.9018(3) 0.3173(2) 0.0420(8) Uani 1 d . . 
H6A H 1.0519(2) 0.8902(3) 0.2788(2) 0.063 Uiso 1 calc R . 
H6B H 1.1365(2) 0.8883(3) 0.3083(2) 0.063 Uiso 1 calc R . 
H6C H 1.0770(2) 0.9691(3) 0.3305(2) 0.063 Uiso 1 calc R . 
C38 C 1.0502(2) 0.8827(3) -0.0153(2) 0.0415(9) Uani 1 d . . 
H38A H 1.0962(2) 0.8724(3) 0.0107(2) 0.062 Uiso 1 calc R . 
H38B H 1.0123(2) 0.8330(3) -0.0054(2) 0.062 Uiso 1 calc R . 
H38C H 1.0287(2) 0.9463(3) -0.0059(2) 0.062 Uiso 1 calc R . 
C9 C 0.8962(2) 0.8765(3) 0.4990(2) 0.0568(11) Uani 1 d . . 
H9A H 0.9109(2) 0.8807(3) 0.5441(2) 0.085 Uiso 1 calc R . 
H9B H 0.8613(2) 0.8220(3) 0.4928(2) 0.085 Uiso 1 calc R . 
H9C H 0.8706(2) 0.9361(3) 0.4860(2) 0.085 Uiso 1 calc R . 
C26 C 1.0173(2) 0.6103(3) -0.1878(2) 0.0509(10) Uani 1 d . . 
H26A H 0.9726(2) 0.6443(3) -0.2050(2) 0.076 Uiso 1 calc R . 
H26B H 1.0033(2) 0.5436(3) -0.1779(2) 0.076 Uiso 1 calc R . 
H26C H 1.0583(2) 0.6108(3) -0.2195(2) 0.076 Uiso 1 calc R . 
C30 C 0.9028(2) 0.6893(3) -0.0803(2) 0.0575(11) Uani 1 d . . 
H30A H 0.8942(2) 0.7061(3) -0.1253(2) 0.086 Uiso 1 calc R . 
H30B H 0.8901(2) 0.7446(3) -0.0533(2) 0.086 Uiso 1 calc R . 
H30C H 0.8702(2) 0.6346(3) -0.0688(2) 0.086 Uiso 1 calc R . 
C16 C 0.9358(2) 0.6439(3) 0.2628(2) 0.0544(11) Uani 1 d . . 
H16A H 0.8899(2) 0.6310(3) 0.2881(2) 0.082 Uiso 1 calc R . 
H16B H 0.9389(2) 0.5975(3) 0.2277(2) 0.082 Uiso 1 calc R . 
H16C H 0.9331(2) 0.7093(3) 0.2454(2) 0.082 Uiso 1 calc R . 
C7 C 1.1862(2) 0.8501(3) 0.4396(2) 0.0515(10) Uani 1 d . . 
H7A H 1.2074(2) 0.8395(3) 0.3969(2) 0.077 Uiso 1 calc R . 
H7B H 1.2049(2) 0.8001(3) 0.4688(2) 0.077 Uiso 1 calc R . 
H7C H 1.2021(2) 0.9134(3) 0.4554(2) 0.077 Uiso 1 calc R . 
C17 C 1.1114(2) 0.6805(3) 0.2187(2) 0.0538(10) Uani 1 d . . 
H17A H 1.0669(2) 0.6849(3) 0.1902(2) 0.081 Uiso 1 calc R . 
H17B H 1.1476(2) 0.6333(3) 0.2016(2) 0.081 Uiso 1 calc R . 
H17C H 1.1363(2) 0.7435(3) 0.2216(2) 0.081 Uiso 1 calc R . 
C27 C 1.1858(2) 0.5825(3) -0.1309(2) 0.0615(12) Uani 1 d . . 
H27A H 1.1786(2) 0.5990(3) -0.1761(2) 0.092 Uiso 1 calc R . 
H27B H 1.1920(2) 0.5127(3) -0.1266(2) 0.092 Uiso 1 calc R . 
H27C H 1.2316(2) 0.6149(3) -0.1144(2) 0.092 Uiso 1 calc R . 
C23 C 1.1025(2) 0.6056(3) -0.0290(2) 0.0485(10) Uani 1 d . . 
C8 C 1.0646(3) 0.8670(3) 0.5568(2) 0.0618(12) Uani 1 d . . 
H8A H 1.0165(3) 0.8743(3) 0.5802(2) 0.093 Uiso 1 calc R . 
H8B H 1.0968(3) 0.9237(3) 0.5642(2) 0.093 Uiso 1 calc R . 
H8C H 1.0914(3) 0.8094(3) 0.5719(2) 0.093 Uiso 1 calc R . 
C29 C 0.9883(3) 0.6308(4) 0.0521(2) 0.0726(15) Uani 1 d . . 
H29A H 1.0271(3) 0.6078(4) 0.0823(2) 0.109 Uiso 1 calc R . 
H29B H 0.9443(3) 0.5870(4) 0.0525(2) 0.109 Uiso 1 calc R . 
H29C H 0.9716(3) 0.6955(4) 0.0645(2) 0.109 Uiso 1 calc R . 
C40 C 1.0308(3) 0.8559(3) -0.2670(2) 0.0602(12) Uani 1 d . . 
H40A H 0.9769(3) 0.8750(3) -0.2675(2) 0.090 Uiso 1 calc R . 
H40B H 1.0355(3) 0.7895(3) -0.2822(2) 0.090 Uiso 1 calc R . 
H40C H 1.0600(3) 0.8987(3) -0.2950(2) 0.090 Uiso 1 calc R . 
C28 C 1.1582(3) 0.5692(4) 0.0235(3) 0.082(2) Uani 1 d . . 
H28A H 1.1327(3) 0.5707(4) 0.0651(3) 0.123 Uiso 1 calc R . 
H28B H 1.2035(3) 0.6108(4) 0.0249(3) 0.123 Uiso 1 calc R . 
H28C H 1.1738(3) 0.5031(4) 0.0138(3) 0.123 Uiso 1 calc R . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Cl1 0.0473(5) 0.0569(6) 0.0351(5) 0.0069(4) -0.0025(4) -0.0094(4) 
Cl2 0.0650(6) 0.0404(6) 0.0537(6) -0.0014(4) 0.0116(5) -0.0118(5) 
Al1 0.0533(6) 0.0364(6) 0.0324(5) 0.0012(4) 0.0037(5) -0.0027(5) 
Cl5 0.0578(6) 0.0911(9) 0.0396(5) -0.0077(5) -0.0044(4) 0.0135(6) 
Cl3 0.0858(8) 0.0527(7) 0.0724(7) 0.0146(6) -0.0406(6) -0.0180(6) 
Al2 0.0560(7) 0.0503(8) 0.0358(6) 0.0068(5) -0.0006(5) 0.0096(6) 
Cl7 0.0642(7) 0.0518(7) 0.0832(8) 0.0165(6) 0.0244(6) 0.0091(5) 
Cl8 0.0829(8) 0.0508(7) 0.0812(8) 0.0073(6) 0.0348(7) -0.0010(6) 
Cl4 0.1245(11) 0.0529(7) 0.0831(8) 0.0011(6) 0.0591(8) 0.0085(7) 
Cl6 0.1222(12) 0.0916(11) 0.0632(8) -0.0043(7) -0.0500(7) 0.0310(9) 
C22 0.035(2) 0.028(2) 0.059(2) 0.005(2) -0.003(2) -0.0007(15) 
C31 0.042(2) 0.032(2) 0.038(2) 0.0000(15) 0.0092(15) -0.003(2) 
C13 0.030(2) 0.031(2) 0.045(2) 0.000(2) 0.0008(14) 0.0066(14) 
C5 0.031(2) 0.030(2) 0.046(2) -0.006(2) -0.0021(14) -0.0004(14) 
B1 0.025(2) 0.037(2) 0.037(2) 0.005(2) -0.0011(14) 0.001(2) 
C35 0.049(2) 0.033(2) 0.039(2) 0.006(2) -0.001(2) 0.001(2) 
C34 0.034(2) 0.033(2) 0.044(2) 0.006(2) 0.0011(15) 0.0033(15) 
C1 0.029(2) 0.032(2) 0.033(2) 0.0001(14) -0.0021(13) -0.0016(14) 
C2 0.038(2) 0.036(2) 0.042(2) -0.004(2) -0.0035(15) -0.002(2) 
C24 0.057(2) 0.035(2) 0.037(2) -0.003(2) 0.001(2) -0.013(2) 
C32 0.033(2) 0.027(2) 0.044(2) -0.0038(15) 0.0024(14) -0.0017(14) 
C15 0.038(2) 0.030(2) 0.054(2) 0.008(2) -0.002(2) -0.002(2) 
C10 0.033(2) 0.045(2) 0.061(2) -0.008(2) -0.003(2) 0.008(2) 
C21 0.032(2) 0.031(2) 0.038(2) -0.0048(15) -0.0012(14) -0.0009(14) 
C39 0.037(2) 0.044(2) 0.083(3) 0.014(2) 0.002(2) 0.009(2) 
C12 0.038(2) 0.039(2) 0.038(2) -0.007(2) -0.0039(15) 0.008(2) 
C25 0.039(2) 0.030(2) 0.046(2) -0.005(2) 0.009(2) -0.006(2) 
C11 0.038(2) 0.028(2) 0.047(2) -0.002(2) -0.008(2) 0.0005(15) 
C33 0.034(2) 0.028(2) 0.044(2) -0.0066(15) 0.0074(14) -0.0015(14) 
C4 0.046(2) 0.031(2) 0.046(2) -0.002(2) 0.012(2) -0.003(2) 
C18 0.029(2) 0.052(2) 0.052(2) -0.002(2) 0.000(2) 0.006(2) 
C37 0.038(2) 0.043(2) 0.053(2) -0.004(2) -0.004(2) -0.001(2) 
B2 0.031(2) 0.033(2) 0.030(2) -0.001(2) 0.0021(15) 0.001(2) 
C19 0.049(2) 0.055(3) 0.044(2) 0.019(2) 0.000(2) 0.003(2) 
C14 0.039(2) 0.033(2) 0.042(2) 0.004(2) -0.0017(15) 0.004(2) 
C20 0.045(2) 0.056(3) 0.072(3) 0.016(2) 0.012(2) -0.008(2) 
C3 0.061(2) 0.038(2) 0.033(2) -0.001(2) -0.003(2) 0.000(2) 
C36 0.061(2) 0.050(3) 0.055(2) -0.003(2) 0.028(2) -0.002(2) 
C6 0.039(2) 0.037(2) 0.050(2) 0.004(2) 0.002(2) -0.001(2) 
C38 0.048(2) 0.039(2) 0.038(2) -0.014(2) 0.008(2) -0.009(2) 
C9 0.055(2) 0.059(3) 0.058(2) -0.002(2) 0.022(2) 0.003(2) 
C26 0.068(3) 0.040(2) 0.045(2) -0.011(2) -0.005(2) -0.005(2) 
C30 0.036(2) 0.045(2) 0.092(3) 0.003(2) 0.013(2) 0.002(2) 
C16 0.043(2) 0.048(3) 0.072(3) -0.016(2) -0.020(2) 0.004(2) 
C7 0.038(2) 0.061(3) 0.055(2) -0.011(2) -0.014(2) -0.003(2) 
C17 0.060(2) 0.066(3) 0.036(2) -0.005(2) 0.000(2) 0.016(2) 
C27 0.041(2) 0.043(2) 0.101(4) 0.009(2) 0.012(2) 0.012(2) 
C23 0.056(2) 0.038(2) 0.051(2) 0.011(2) -0.016(2) -0.012(2) 
C8 0.088(3) 0.058(3) 0.039(2) -0.006(2) -0.004(2) -0.003(2) 
C29 0.110(4) 0.066(3) 0.042(2) -0.004(2) 0.013(2) -0.034(3) 
C40 0.079(3) 0.063(3) 0.038(2) 0.016(2) -0.009(2) -0.001(2) 
C28 0.081(3) 0.083(4) 0.082(3) 0.039(3) -0.039(3) -0.015(3) 
  
_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 
Cl1 Al1 2.1262(14) . ? 
Cl2 Al1 2.126(2) . ? 
Al1 Cl4 2.127(2) . ? 
Al1 Cl3 2.150(2) . ? 
Cl5 Al2 2.131(2) . ? 
Al2 Cl6 2.117(2) . ? 
Al2 Cl7 2.132(2) . ? 
Al2 Cl8 2.140(2) . ? 
C22 C23 1.342(5) . ? 
C22 C27 1.491(5) . ? 
C22 C21 1.524(5) . ? 
C31 C32 1.416(5) . ? 
C31 C35 1.429(5) . ? 
C31 C36 1.486(5) . ? 
C31 B2 1.773(5) . ? 
C13 C14 1.420(5) . ? 
C13 C12 1.423(5) . ? 
C13 C18 1.512(5) . ? 
C13 B1 1.787(5) . ? 
C5 C4 1.338(5) . ? 
C5 C10 1.485(5) . ? 
C5 C1 1.533(4) . ? 
B1 C1 1.578(5) . ? 
B1 C14 1.756(5) . ? 
B1 C15 1.759(5) . ? 
B1 C12 1.779(5) . ? 
B1 C11 1.790(5) . ? 
C35 C34 1.422(5) . ? 
C35 C40 1.504(5) . ? 
C35 B2 1.762(5) . ? 
C34 C33 1.423(5) . ? 
C34 C39 1.506(5) . ? 
C34 B2 1.781(5) . ? 
C1 C2 1.512(5) . ? 
C1 C6 1.533(5) . ? 
C2 C3 1.340(5) . ? 
C2 C7 1.507(5) . ? 
C24 C25 1.337(5) . ? 
C24 C23 1.466(6) . ? 
C24 C29 1.488(5) . ? 
C32 C33 1.430(4) . ? 
C32 C37 1.493(5) . ? 
C32 B2 1.771(5) . ? 
C15 C11 1.428(5) . ? 
C15 C14 1.430(5) . ? 
C15 C20 1.493(5) . ? 
C21 C26 1.521(5) . ? 
C21 C25 1.519(4) . ? 
C21 B2 1.584(5) . ? 
C12 C11 1.430(5) . ? 
C12 C17 1.501(5) . ? 
C25 C30 1.502(5) . ? 
C11 C16 1.494(5) . ? 
C33 C38 1.515(5) . ? 
C33 B2 1.758(5) . ? 
C4 C3 1.471(5) . ? 
C4 C9 1.499(5) . ? 
C19 C14 1.502(5) . ? 
C3 C8 1.506(5) . ? 
C23 C28 1.518(6) . ? 
  
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 
Cl1 Al1 Cl2 110.00(6) . . ? 
Cl1 Al1 Cl4 109.69(7) . . ? 
Cl2 Al1 Cl4 110.86(6) . . ? 
Cl1 Al1 Cl3 107.29(7) . . ? 
Cl2 Al1 Cl3 109.45(7) . . ? 
Cl4 Al1 Cl3 109.48(8) . . ? 
Cl6 Al2 Cl7 110.74(8) . . ? 
Cl6 Al2 Cl5 107.02(7) . . ? 
Cl7 Al2 Cl5 109.85(7) . . ? 
Cl6 Al2 Cl8 110.94(8) . . ? 
Cl7 Al2 Cl8 108.34(7) . . ? 
Cl5 Al2 Cl8 109.95(8) . . ? 
C23 C22 C27 128.8(4) . . ? 
C23 C22 C21 109.0(3) . . ? 
C27 C22 C21 122.1(3) . . ? 
C32 C31 C35 107.8(3) . . ? 
C32 C31 C36 127.7(3) . . ? 
C35 C31 C36 124.5(3) . . ? 
C32 C31 B2 66.4(2) . . ? 
C35 C31 B2 65.7(2) . . ? 
C36 C31 B2 131.6(3) . . ? 
C14 C13 C12 108.4(3) . . ? 
C14 C13 C18 126.3(3) . . ? 
C12 C13 C18 125.1(3) . . ? 
C14 C13 B1 65.3(2) . . ? 
C12 C13 B1 66.2(2) . . ? 
C18 C13 B1 131.0(3) . . ? 
C4 C5 C10 127.4(3) . . ? 
C4 C5 C1 109.0(3) . . ? 
C10 C5 C1 123.6(3) . . ? 
C1 B1 C14 134.3(3) . . ? 
C1 B1 C15 135.8(3) . . ? 
C14 B1 C15 48.0(2) . . ? 
C1 B1 C12 138.6(3) . . ? 
C14 B1 C12 81.4(2) . . ? 
C15 B1 C12 81.5(2) . . ? 
C1 B1 C13 136.7(3) . . ? 
C14 B1 C13 47.2(2) . . ? 
C15 B1 C13 81.0(2) . . ? 
C12 B1 C13 47.0(2) . . ? 
C1 B1 C11 138.8(3) . . ? 
C14 B1 C11 81.3(2) . . ? 
C15 B1 C11 47.4(2) . . ? 
C12 B1 C11 47.3(2) . . ? 
C13 B1 C11 80.3(2) . . ? 
C31 C35 C34 108.2(3) . . ? 
C31 C35 C40 124.7(3) . . ? 
C34 C35 C40 127.0(3) . . ? 
C31 C35 B2 66.6(2) . . ? 
C34 C35 B2 67.0(2) . . ? 
C40 C35 B2 129.7(3) . . ? 
C35 C34 C33 107.8(3) . . ? 
C35 C34 C39 124.6(3) . . ? 
C33 C34 C39 127.6(3) . . ? 
C35 C34 B2 65.6(2) . . ? 
C33 C34 B2 65.4(2) . . ? 
C39 C34 B2 132.8(3) . . ? 
C2 C1 C5 102.0(3) . . ? 
C2 C1 C6 114.6(3) . . ? 
C5 C1 C6 114.1(3) . . ? 
C2 C1 B1 106.5(3) . . ? 
C5 C1 B1 106.2(3) . . ? 
C6 C1 B1 112.5(3) . . ? 
C3 C2 C7 127.7(3) . . ? 
C3 C2 C1 109.6(3) . . ? 
C7 C2 C1 122.6(3) . . ? 
C25 C24 C23 108.9(3) . . ? 
C25 C24 C29 128.1(4) . . ? 
C23 C24 C29 123.0(4) . . ? 
C31 C32 C33 108.2(3) . . ? 
C31 C32 C37 126.7(3) . . ? 
C33 C32 C37 125.0(3) . . ? 
C31 C32 B2 66.5(2) . . ? 
C33 C32 B2 65.6(2) . . ? 
C37 C32 B2 129.9(3) . . ? 
C11 C15 C14 107.9(3) . . ? 
C11 C15 C20 126.0(3) . . ? 
C14 C15 C20 126.0(4) . . ? 
C11 C15 B1 67.4(2) . . ? 
C14 C15 B1 65.9(2) . . ? 
C20 C15 B1 129.3(3) . . ? 
C26 C21 C22 115.3(3) . . ? 
C26 C21 C25 115.2(3) . . ? 
C22 C21 C25 101.5(3) . . ? 
C26 C21 B2 112.9(3) . . ? 
C22 C21 B2 105.2(3) . . ? 
C25 C21 B2 105.4(3) . . ? 
C13 C12 C11 107.9(3) . . ? 
C13 C12 C17 126.2(3) . . ? 
C11 C12 C17 125.8(3) . . ? 
C13 C12 B1 66.8(2) . . ? 
C11 C12 B1 66.8(2) . . ? 
C17 C12 B1 129.1(3) . . ? 
C24 C25 C30 127.7(3) . . ? 
C24 C25 C21 110.1(3) . . ? 
C30 C25 C21 122.2(3) . . ? 
C12 C11 C15 107.8(3) . . ? 
C12 C11 C16 125.9(3) . . ? 
C15 C11 C16 126.2(3) . . ? 
C12 C11 B1 66.0(2) . . ? 
C15 C11 B1 65.2(2) . . ? 
C16 C11 B1 132.1(3) . . ? 
C34 C33 C32 107.9(3) . . ? 
C34 C33 C38 127.4(3) . . ? 
C32 C33 C38 124.4(3) . . ? 
C34 C33 B2 67.1(2) . . ? 
C32 C33 B2 66.6(2) . . ? 
C38 C33 B2 127.0(3) . . ? 
C5 C4 C3 109.6(3) . . ? 
C5 C4 C9 126.3(4) . . ? 
C3 C4 C9 124.1(3) . . ? 
C21 B2 C33 134.1(3) . . ? 
C21 B2 C35 139.6(3) . . ? 
C33 B2 C35 81.5(2) . . ? 
C21 B2 C32 134.6(3) . . ? 
C33 B2 C32 47.8(2) . . ? 
C35 B2 C32 81.2(2) . . ? 
C21 B2 C31 137.7(3) . . ? 
C33 B2 C31 81.5(2) . . ? 
C35 B2 C31 47.7(2) . . ? 
C32 B2 C31 47.1(2) . . ? 
C21 B2 C34 137.8(3) . . ? 
C33 B2 C34 47.4(2) . . ? 
C35 B2 C34 47.3(2) . . ? 
C32 B2 C34 81.0(2) . . ? 
C31 B2 C34 81.1(2) . . ? 
C13 C14 C15 107.9(3) . . ? 
C13 C14 C19 126.6(3) . . ? 
C15 C14 C19 125.4(3) . . ? 
C13 C14 B1 67.5(2) . . ? 
C15 C14 B1 66.1(2) . . ? 
C19 C14 B1 130.3(3) . . ? 
C2 C3 C4 109.5(3) . . ? 
C2 C3 C8 128.2(4) . . ? 
C4 C3 C8 122.3(4) . . ? 
C22 C23 C24 110.0(3) . . ? 
C22 C23 C28 127.6(4) . . ? 
C24 C23 C28 122.4(4) . . ? 
  
_refine_diff_density_max    0.806 
_refine_diff_density_min   -0.506 
_refine_diff_density_rms    0.074