# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aloophohme
_audit_block_doi                 10.5517/cc13n1d6
_database_code_depnum_ccdc_archive 'CCDC 1032157'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            aloophohme
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H106 Al2 O8, 2(O1 C4 H8)'
_chemical_formula_sum            'C86 H122 Al2 O10'
_chemical_formula_weight         1369.80

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'

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'

_cell_length_a                   34.0176(19)
_cell_length_b                   14.8864(4)
_cell_length_c                   22.9056(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.648(8)
_cell_angle_gamma                90.00
_cell_volume                     9306.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(14)
_cell_measurement_reflns_used    7044
_cell_measurement_theta_min      2.8435
_cell_measurement_theta_max      29.1884

_exptl_crystal_description       crystal
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.00(14)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0690
_diffrn_reflns_number            45262
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9129
_reflns_number_gt                6242
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. Disordered groups are treated 
 as follows: the t-butyl group on C11 were refined as two parts (80% 
 for C12~C14 and 20% for C12'~C14') anisotropically, the coordinated THF 
 were also refined as two equal parts (50% for both C36~C38 and C36'~C38') 
 anisotropically, solvent THF O5-C40~C43 was assigned with 70% s.o.f and 
 refined anisotropically, solvent THF O6-C44~C47 was refined isotropically 
 with s.o.f fixed as 30%. There are 6 DFIX restrains set in the final refinement 
 (distance fixation for carbon single bonds in two solvent THF's: C40-C41, 
 C41-C42, C42-C43, C44-C45, C45-C46,  C46-C47) to keep solvent THF 
 molecules in reasonable shape. 
;

_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)+(0.1599P)²+5.6017P] 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         9129
_refine_ls_number_parameters     485
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2563
_refine_ls_wR_factor_gt          0.2330
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_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
Al1 Al 0.04310(3) 0.95014(5) 0.01290(4) 0.0199(2) Uani 1 1 d . . .
O1 O 0.06298(7) 0.85831(12) 0.07118(10) 0.0252(4) Uani 1 1 d . . .
O2 O 0.02232(6) 1.02202(12) 0.06082(9) 0.0202(4) Uani 1 1 d . . .
O3 O 0.08997(7) 1.02082(13) 0.03082(10) 0.0249(4) Uani 1 1 d . . .
O4 O 0.04345(7) 0.87822(13) -0.05946(10) 0.0272(5) Uani 1 1 d . . .
C1 C 0.05246(11) 0.77940(19) 0.08886(15) 0.0262(6) Uani 1 1 d . . .
C2 C 0.08437(12) 0.7050(2) 0.11400(16) 0.0325(7) Uani 1 1 d . . .
C3 C 0.06756(14) 0.6235(2) 0.12125(18) 0.0416(8) Uani 1 1 d . . .
H3A H 0.0881 0.5738 0.1365 0.050 Uiso 1 1 calc R . .
C4 C 0.02256(14) 0.6119(2) 0.10733(18) 0.0400(8) Uani 1 1 d . A .
C5 C -0.00626(13) 0.6889(2) 0.08982(17) 0.0346(7) Uani 1 1 d . . .
H5A H -0.0364 0.6837 0.0818 0.041 Uiso 1 1 calc R . .
C6 C 0.00914(11) 0.77235(19) 0.08418(15) 0.0258(6) Uani 1 1 d . . .
C7 C 0.13655(13) 0.7131(2) 0.13465(19) 0.0425(8) Uani 1 1 d . . .
C8 C 0.16376(13) 0.7912(3) 0.18688(19) 0.0522(10) Uani 1 1 d . . .
H8A H 0.1460 0.8459 0.1644 0.078 Uiso 1 1 calc R . .
H8B H 0.1959 0.7960 0.1986 0.078 Uiso 1 1 calc R . .
H8C H 0.1665 0.7810 0.2306 0.078 Uiso 1 1 calc R . .
C9 C 0.13496(14) 0.7241(2) 0.06683(19) 0.0445(9) Uani 1 1 d . . .
H9A H 0.1170 0.7775 0.0412 0.067 Uiso 1 1 calc R . .
H9B H 0.1191 0.6729 0.0357 0.067 Uiso 1 1 calc R . .
H9C H 0.1678 0.7287 0.0811 0.067 Uiso 1 1 calc R . .
C10 C 0.16693(18) 0.6259(3) 0.1734(3) 0.0777(15) Uani 1 1 d . . .
H10A H 0.1991 0.6324 0.1855 0.116 Uiso 1 1 calc R . .
H10B H 0.1508 0.5754 0.1415 0.116 Uiso 1 1 calc R . .
H10C H 0.1696 0.6163 0.2171 0.116 Uiso 1 1 calc R . .
C11 C 0.00525(18) 0.5201(2) 0.1156(2) 0.0549(11) Uani 1 1 d . . .
C12 C 0.0110(3) 0.5196(3) 0.1859(3) 0.0669(18) Uani 0.80 1 d P A 1
H12A H -0.0199 0.5337 0.1765 0.100 Uiso 0.80 1 calc PR A 1
H12B H 0.0349 0.5635 0.2183 0.100 Uiso 0.80 1 calc PR A 1
H12C H 0.0215 0.4611 0.2078 0.100 Uiso 0.80 1 calc PR A 1
C13 C -0.0511(2) 0.5049(3) 0.0508(3) 0.0729(17) Uani 0.80 1 d P A 1
H13A H -0.0568 0.5187 0.0054 0.109 Uiso 0.80 1 calc PR A 1
H13B H -0.0708 0.5435 0.0574 0.109 Uiso 0.80 1 calc PR A 1
H13C H -0.0597 0.4434 0.0506 0.109 Uiso 0.80 1 calc PR A 1
C14 C 0.0328(5) 0.4401(7) 0.1111(9) 0.088(4) Uani 0.80 1 d P A 1
H14A H 0.0212 0.4323 0.0616 0.131 Uiso 0.80 1 calc PR A 1
H14B H 0.0267 0.3863 0.1276 0.131 Uiso 0.80 1 calc PR A 1
H14C H 0.0673 0.4523 0.1412 0.131 Uiso 0.80 1 calc PR A 1
C12' C 0.0525(11) 0.4934(13) 0.2116(12) 0.0669(18) Uani 0.20 1 d P A 2
H12D H 0.0534 0.5398 0.2416 0.100 Uiso 0.20 1 calc PR A 2
H12E H 0.0838 0.4895 0.2204 0.100 Uiso 0.20 1 calc PR A 2
H12F H 0.0450 0.4370 0.2232 0.100 Uiso 0.20 1 calc PR A 2
C13' C -0.0441(10) 0.5231(14) 0.1046(14) 0.0729(17) Uani 0.20 1 d P A 2
H13D H -0.0455 0.5761 0.1272 0.109 Uiso 0.20 1 calc PR A 2
H13E H -0.0471 0.4709 0.1263 0.109 Uiso 0.20 1 calc PR A 2
H13F H -0.0705 0.5241 0.0535 0.109 Uiso 0.20 1 calc PR A 2
C14' C 0.016(3) 0.453(4) 0.089(4) 0.088(4) Uani 0.20 1 d P A 2
H14D H 0.0019 0.4639 0.0389 0.131 Uiso 0.20 1 calc PR A 2
H14E H 0.0036 0.3974 0.0933 0.131 Uiso 0.20 1 calc PR A 2
H14F H 0.0512 0.4482 0.1162 0.131 Uiso 0.20 1 calc PR A 2
C15 C -0.01723(10) 0.86115(17) 0.07378(14) 0.0214(6) Uani 1 1 d . . .
H15A H -0.0208 0.8902 0.0325 0.026 Uiso 1 1 calc R . .
C16 C -0.06865(10) 0.86020(18) 0.05353(15) 0.0231(6) Uani 1 1 d . . .
C17 C -0.08200(11) 0.80578(19) 0.08923(15) 0.0273(6) Uani 1 1 d . . .
H17A H -0.0579 0.7727 0.1296 0.033 Uiso 1 1 calc R . .
C18 C -0.12999(11) 0.8001(2) 0.06597(16) 0.0339(7) Uani 1 1 d . . .
C19 C -0.14643(13) 0.7355(3) 0.10023(18) 0.0447(9) Uani 1 1 d . . .
C20 C -0.17723(17) 0.6608(3) 0.0454(2) 0.0728(15) Uani 1 1 d . . .
H20A H -0.1579 0.6290 0.0344 0.109 Uiso 1 1 calc R . .
H20B H -0.2053 0.6866 0.0016 0.109 Uiso 1 1 calc R . .
H20C H -0.1879 0.6200 0.0658 0.109 Uiso 1 1 calc R . .
C21 C -0.10380(14) 0.6918(3) 0.1698(2) 0.0560(11) Uani 1 1 d . . .
H21A H -0.0840 0.6591 0.1599 0.084 Uiso 1 1 calc R . .
H21B H -0.1161 0.6512 0.1880 0.084 Uiso 1 1 calc R . .
H21C H -0.0843 0.7373 0.2056 0.084 Uiso 1 1 calc R . .
C22 C -0.17694(15) 0.7863(3) 0.1187(2) 0.0663(13) Uani 1 1 d . . .
H22A H -0.1869 0.7456 0.1401 0.099 Uiso 1 1 calc R . .
H22B H -0.2054 0.8115 0.0750 0.099 Uiso 1 1 calc R . .
H22C H -0.1576 0.8337 0.1525 0.099 Uiso 1 1 calc R . .
C23 C 0.01789(9) 0.92219(18) 0.13890(14) 0.0213(6) Uani 1 1 d . . .
C24 C 0.03267(10) 0.90153(19) 0.20869(15) 0.0260(6) Uani 1 1 d . . .
H24A H 0.0194 0.8517 0.2156 0.031 Uiso 1 1 calc R . .
C25 C 0.06694(11) 0.9542(2) 0.26818(16) 0.0333(7) Uani 1 1 d . . .
H25A H 0.0758 0.9402 0.3142 0.040 Uiso 1 1 calc R . .
C26 C 0.08780(12) 1.0273(2) 0.25901(16) 0.0371(8) Uani 1 1 d . . .
H26A H 0.1114 1.0614 0.2991 0.045 Uiso 1 1 calc R . .
C27 C 0.07353(11) 1.0500(2) 0.18992(16) 0.0290(7) Uani 1 1 d . . .
H27A H 0.0875 1.0989 0.1834 0.035 Uiso 1 1 calc R . .
C28 C 0.03807(10) 0.99844(18) 0.13085(14) 0.0216(6) Uani 1 1 d . . .
C29 C 0.10375(10) 1.08206(19) 0.00255(15) 0.0249(6) Uani 1 1 d . . .
C30 C 0.15348(11) 1.0888(2) 0.02959(16) 0.0313(7) Uani 1 1 d . . .
C31 C 0.16476(11) 1.1482(2) -0.00578(17) 0.0383(8) Uani 1 1 d . . .
H31A H 0.1974 1.1536 0.0119 0.046 Uiso 1 1 calc R . .
C32 C 0.19397(11) 1.0327(2) 0.09505(17) 0.0377(8) Uani 1 1 d . . .
C33 C 0.24567(12) 1.0594(3) 0.1191(2) 0.0550(11) Uani 1 1 d . . .
H33A H 0.2474 1.0519 0.0791 0.082 Uiso 1 1 calc R . .
H33B H 0.2697 1.0218 0.1588 0.082 Uiso 1 1 calc R . .
H33C H 0.2520 1.1210 0.1345 0.082 Uiso 1 1 calc R . .
C34 C 0.18672(12) 0.9336(3) 0.0738(2) 0.0466(9) Uani 1 1 d . . .
H34A H 0.1548 0.9147 0.0583 0.070 Uiso 1 1 calc R . .
H34B H 0.2113 0.8985 0.1150 0.070 Uiso 1 1 calc R . .
H34C H 0.1894 0.9253 0.0348 0.070 Uiso 1 1 calc R . .
C35 C 0.19345(12) 1.0457(3) 0.16096(17) 0.0440(9) Uani 1 1 d . . .
H35A H 0.1619 1.0289 0.1481 0.066 Uiso 1 1 calc R . .
H35B H 0.1998 1.1075 0.1757 0.066 Uiso 1 1 calc R . .
H35C H 0.2183 1.0086 0.2004 0.066 Uiso 1 1 calc R . .
C36 C 0.0641(12) 0.898(3) -0.0960(19) 0.033(3) Uani 0.50 1 d P B 1
H36A H 0.0966 0.8723 -0.0712 0.040 Uiso 0.50 1 calc PR B 1
H36B H 0.0659 0.9623 -0.1011 0.040 Uiso 0.50 1 calc PR B 1
C37 C 0.0264(3) 0.8517(4) -0.1721(4) 0.0391(11) Uani 0.50 1 d P B 1
H37A H -0.0010 0.8913 -0.2046 0.047 Uiso 0.50 1 calc PR B 1
H37B H 0.0420 0.8351 -0.1947 0.047 Uiso 0.50 1 calc PR B 1
C38 C 0.0094(7) 0.7691(17) -0.1542(13) 0.059(4) Uani 0.50 1 d P B 1
H38A H -0.0246 0.7557 -0.1930 0.070 Uiso 0.50 1 calc PR B 1
H38B H 0.0293 0.7173 -0.1465 0.070 Uiso 0.50 1 calc PR B 1
C36' C 0.0607(13) 0.903(2) -0.1057(19) 0.033(3) Uani 0.50 1 d P B 2
H36C H 0.0351 0.9352 -0.1493 0.040 Uiso 0.50 1 calc PR B 2
H36D H 0.0895 0.9412 -0.0783 0.040 Uiso 0.50 1 calc PR B 2
C37' C 0.0719(3) 0.8186(4) -0.1246(4) 0.0391(11) Uani 0.50 1 d P B 2
H37C H 0.1039 0.7960 -0.0850 0.047 Uiso 0.50 1 calc PR B 2
H37D H 0.0705 0.8243 -0.1680 0.047 Uiso 0.50 1 calc PR B 2
C38' C 0.0306(6) 0.7585(17) -0.1381(14) 0.059(4) Uani 0.50 1 d P B 2
H38C H 0.0416 0.6966 -0.1263 0.070 Uiso 0.50 1 calc PR B 2
H38D H 0.0025 0.7613 -0.1889 0.070 Uiso 0.50 1 calc PR B 2
C39 C 0.01576(14) 0.7939(2) -0.08719(17) 0.0386(8) Uani 1 1 d . B .
H39A H -0.0160 0.8013 -0.0970 0.046 Uiso 1 1 calc R C 1
H39B H 0.0333 0.7467 -0.0512 0.046 Uiso 1 1 calc R C 1
O5 O 0.1318(2) 1.2747(3) 0.1892(2) 0.0821(15) Uani 0.70 1 d P . .
C40 C 0.11087(17) 1.2641(3) 0.1153(2) 0.0378(11) Uani 0.70 1 d PD . .
H40C H 0.0773 1.2852 0.0857 0.045 Uiso 0.70 1 calc PR . .
H40D H 0.1109 1.2012 0.1043 0.045 Uiso 0.70 1 calc PR . .
C41 C 0.1400(2) 1.3166(4) 0.0993(3) 0.0629(17) Uani 0.70 1 d PD . .
H41C H 0.1461 1.2822 0.0695 0.076 Uiso 0.70 1 calc PR . .
H41D H 0.1232 1.3717 0.0739 0.076 Uiso 0.70 1 calc PR . .
C42 C 0.1848(3) 1.3359(6) 0.1684(5) 0.116(4) Uani 0.70 1 d PD . .
H42C H 0.1963 1.3957 0.1689 0.140 Uiso 0.70 1 calc PR . .
H42D H 0.2099 1.2927 0.1801 0.140 Uiso 0.70 1 calc PR . .
C43 C 0.1735(4) 1.3298(6) 0.2186(4) 0.122(4) Uani 0.70 1 d PD . .
H43C H 0.2010 1.3044 0.2641 0.146 Uiso 0.70 1 calc PR . .
H43D H 0.1670 1.3892 0.2285 0.146 Uiso 0.70 1 calc PR . .
O6 O 0.1191(4) 0.7347(9) -0.1363(7) 0.104(5) Uani 0.30 1 d P . .
C44 C 0.1000(5) 0.6668(10) -0.1904(8) 0.061(4) Uiso 0.30 1 d PD . .
H44A H 0.0924 0.6911 -0.2353 0.074 Uiso 0.30 1 calc PR . .
H44B H 0.0705 0.6408 -0.2001 0.074 Uiso 0.30 1 calc PR . .
C45 C 0.1406(6) 0.5971(12) -0.1585(9) 0.076(4) Uiso 0.30 1 d PD . .
H45A H 0.1343 0.5479 -0.1373 0.091 Uiso 0.30 1 calc PR . .
H45B H 0.1426 0.5732 -0.1960 0.091 Uiso 0.30 1 calc PR . .
C46 C 0.1837(9) 0.6404(17) -0.1055(13) 0.114(7) Uiso 0.30 1 d PD . .
H46A H 0.1960 0.6785 -0.1256 0.137 Uiso 0.30 1 calc PR . .
H46B H 0.2091 0.5994 -0.0700 0.137 Uiso 0.30 1 calc PR . .
C47 C 0.1594(7) 0.6970(14) -0.0741(11) 0.093(6) Uiso 0.30 1 d PD . .
H47A H 0.1499 0.6579 -0.0505 0.111 Uiso 0.30 1 calc PR . .
H47B H 0.1816 0.7427 -0.0399 0.111 Uiso 0.30 1 calc PR . .


_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
Al1 O1 1.741(2) . ?
Al1 O3 1.743(2) . ?
Al1 O2 1.8680(19) 5_575 ?
Al1 O2 1.9431(19) . ?
Al1 O4 1.979(2) . ?
O1 C1 1.358(3) . ?
O2 C28 1.399(3) . ?
O2 Al1 1.8680(19) 5_575 ?
O3 C29 1.354(3) . ?
O4 C36 1.41(4) . ?
O4 C39 1.468(4) . ?
O4 C36' 1.53(4) . ?
C1 C2 1.411(4) . ?
C1 C6 1.416(4) . ?
C2 C3 1.392(4) . ?
C2 C7 1.545(5) . ?
C3 C4 1.376(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.402(5) . ?
C4 C11 1.545(4) . ?
C5 C6 1.384(4) . ?
C5 H5A 0.9300 . ?
C6 C15 1.534(4) . ?
C7 C8 1.523(5) . ?
C7 C9 1.531(5) . ?
C7 C10 1.564(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C14' 1.34(7) . ?
C11 C12 1.502(6) . ?
C11 C13' 1.54(3) . ?
C11 C14 1.555(12) . ?
C11 C13 1.591(8) . ?
C11 C12' 1.83(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15 C16 1.519(4) . ?
C15 C23 1.533(4) . ?
C15 H15A 0.9800 . ?
C16 C17 1.405(4) . ?
C16 C29 1.408(4) 5_575 ?
C17 C18 1.385(4) . ?
C17 H17A 0.9300 . ?
C18 C31 1.395(5) 5_575 ?
C18 C19 1.541(4) . ?
C19 C21 1.519(5) . ?
C19 C20 1.530(5) . ?
C19 C22 1.534(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.394(4) . ?
C23 C28 1.394(4) . ?
C24 C25 1.391(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.382(4) . ?
C25 H25A 0.9300 . ?
C26 C27 1.392(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.388(4) . ?
C27 H27A 0.9300 . ?
C29 C16 1.408(4) 5_575 ?
C29 C30 1.416(4) . ?
C30 C31 1.399(4) . ?
C30 C32 1.542(4) . ?
C31 C18 1.395(5) 5_575 ?
C31 H31A 0.9300 . ?
C32 C34 1.527(5) . ?
C32 C35 1.533(5) . ?
C32 C33 1.548(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.58(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.51(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.47(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C36' C37' 1.46(4) . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C37' C38' 1.53(2) . ?
C37' H37C 0.9700 . ?
C37' H37D 0.9700 . ?
C38' C39 1.61(2) . ?
C38' H38C 0.9700 . ?
C38' H38D 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
O5 C40 1.400(6) . ?
O5 C43 1.411(10) . ?
C40 C41 1.470(7) . ?
C40 H40C 0.9700 . ?
C40 H40D 0.9700 . ?
C41 C42 1.425(9) . ?
C41 H41C 0.9700 . ?
C41 H41D 0.9700 . ?
C42 C43 1.418(13) . ?
C42 H42C 0.9700 . ?
C42 H42D 0.9700 . ?
C43 H43C 0.9700 . ?
C43 H43D 0.9700 . ?
O6 C44 1.421(18) . ?
O6 C47 1.38(2) . ?
C44 C45 1.52(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.38(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.62(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?

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
O1 Al1 O3 114.30(10) . . ?
O1 Al1 O2 125.13(9) . 5_575 ?
O3 Al1 O2 120.51(9) . 5_575 ?
O1 Al1 O2 96.03(9) . . ?
O3 Al1 O2 97.16(9) . . ?
O2 Al1 O2 75.50(9) 5_575 . ?
O1 Al1 O4 91.35(9) . . ?
O3 Al1 O4 93.55(9) . . ?
O2 Al1 O4 87.84(8) 5_575 . ?
O2 Al1 O4 163.13(9) . . ?
C1 O1 Al1 148.97(19) . . ?
C28 O2 Al1 121.77(15) . 5_575 ?
C28 O2 Al1 119.34(16) . . ?
Al1 O2 Al1 104.50(9) 5_575 . ?
C29 O3 Al1 145.42(18) . . ?
C36 O4 C39 110.0(15) . . ?
C36 O4 C36' 6(3) . . ?
C39 O4 C36' 108.7(14) . . ?
C36 O4 Al1 129.7(15) . . ?
C39 O4 Al1 120.14(17) . . ?
C36' O4 Al1 130.1(14) . . ?
O1 C1 C2 121.7(3) . . ?
O1 C1 C6 119.3(3) . . ?
C2 C1 C6 119.0(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C7 120.7(3) . . ?
C1 C2 C7 121.8(3) . . ?
C4 C3 C2 124.1(3) . . ?
C4 C3 H3A 117.9 . . ?
C2 C3 H3A 117.9 . . ?
C3 C4 C5 117.1(3) . . ?
C3 C4 C11 122.4(3) . . ?
C5 C4 C11 120.4(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C15 124.7(3) . . ?
C1 C6 C15 115.7(2) . . ?
C8 C7 C9 110.6(3) . . ?
C8 C7 C2 110.4(3) . . ?
C9 C7 C2 111.1(3) . . ?
C8 C7 C10 107.6(3) . . ?
C9 C7 C10 106.0(3) . . ?
C2 C7 C10 111.0(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14' C11 C12 126(3) . . ?
C14' C11 C13' 121(3) . . ?
C12 C11 C13' 66.9(10) . . ?
C14' C11 C4 112(3) . . ?
C12 C11 C4 108.7(3) . . ?
C13' C11 C4 114.3(8) . . ?
C14' C11 C14 19(4) . . ?
C12 C11 C14 111.7(6) . . ?
C13' C11 C14 130.6(10) . . ?
C4 C11 C14 112.4(6) . . ?
C14' C11 C13 89(3) . . ?
C12 C11 C13 108.2(4) . . ?
C13' C11 C13 42.6(9) . . ?
C4 C11 C13 110.3(3) . . ?
C14 C11 C13 105.5(7) . . ?
C14' C11 C12' 96(3) . . ?
C12 C11 C12' 41.6(8) . . ?
C13' C11 C12' 107.0(12) . . ?
C4 C11 C12' 102.3(7) . . ?
C14 C11 C12' 77.5(10) . . ?
C13 C11 C12' 142.6(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12' H12D 109.5 . . ?
C11 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C11 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C11 C13' H13D 109.5 . . ?
C11 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C11 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C11 C14' H14D 109.5 . . ?
C11 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C16 C15 C6 120.0(2) . . ?
C16 C15 C23 112.9(2) . . ?
C6 C15 C23 108.4(2) . . ?
C16 C15 H15A 104.7 . . ?
C6 C15 H15A 104.7 . . ?
C23 C15 H15A 104.7 . . ?
C17 C16 C29 119.3(3) . 5_575 ?
C17 C16 C15 122.8(3) . . ?
C29 C16 C15 117.9(2) 5_575 . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C31 117.1(3) . 5_575 ?
C17 C18 C19 123.0(3) . . ?
C31 C18 C19 119.7(3) 5_575 . ?
C21 C19 C20 107.9(4) . . ?
C21 C19 C22 107.6(3) . . ?
C20 C19 C22 109.9(3) . . ?
C21 C19 C18 113.1(3) . . ?
C20 C19 C18 108.3(3) . . ?
C22 C19 C18 110.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.5(2) . . ?
C24 C23 C15 121.5(2) . . ?
C28 C23 C15 120.9(2) . . ?
C25 C24 C23 121.1(3) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C27 C28 C23 122.1(2) . . ?
C27 C28 O2 119.6(2) . . ?
C23 C28 O2 118.3(2) . . ?
O3 C29 C16 120.0(2) . 5_575 ?
O3 C29 C30 120.2(3) . . ?
C16 C29 C30 119.8(3) 5_575 . ?
C31 C30 C29 117.4(3) . . ?
C31 C30 C32 120.7(3) . . ?
C29 C30 C32 121.9(3) . . ?
C18 C31 C30 123.9(3) 5_575 . ?
C18 C31 H31A 118.1 5_575 . ?
C30 C31 H31A 118.1 . . ?
C34 C32 C35 109.9(3) . . ?
C34 C32 C30 109.4(3) . . ?
C35 C32 C30 111.2(3) . . ?
C34 C32 C33 107.1(3) . . ?
C35 C32 C33 107.2(3) . . ?
C30 C32 C33 111.9(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 C37 101(2) . . ?
O4 C36 H36A 111.5 . . ?
C37 C36 H36A 111.5 . . ?
O4 C36 H36B 111.5 . . ?
C37 C36 H36B 111.5 . . ?
H36A C36 H36B 109.3 . . ?
C38 C37 C36 104.3(17) . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C39 C38 C37 103.7(16) . . ?
C39 C38 H38A 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C37' C36' O4 106(2) . . ?
C37' C36' H36C 110.6 . . ?
O4 C36' H36C 110.6 . . ?
C37' C36' H36D 110.6 . . ?
O4 C36' H36D 110.6 . . ?
H36C C36' H36D 108.7 . . ?
C36' C37' C38' 101.2(18) . . ?
C36' C37' H37C 111.5 . . ?
C38' C37' H37C 111.5 . . ?
C36' C37' H37D 111.5 . . ?
C38' C37' H37D 111.5 . . ?
H37C C37' H37D 109.4 . . ?
C37' C38' C39 108.0(15) . . ?
C37' C38' H38C 110.1 . . ?
C39 C38' H38C 110.1 . . ?
C37' C38' H38D 110.1 . . ?
C39 C38' H38D 110.1 . . ?
H38C C38' H38D 108.4 . . ?
O4 C39 C38 108.9(10) . . ?
O4 C39 C38' 101.3(9) . . ?
C38 C39 C38' 21.9(12) . . ?
O4 C39 H39A 109.9 . . ?
C38 C39 H39A 109.9 . . ?
C38' C39 H39A 131.1 . . ?
O4 C39 H39B 109.9 . . ?
C38 C39 H39B 109.9 . . ?
C38' C39 H39B 94.6 . . ?
H39A C39 H39B 108.3 . . ?
C40 O5 C43 106.6(5) . . ?
O5 C40 C41 108.0(4) . . ?
O5 C40 H40C 110.1 . . ?
C41 C40 H40C 110.1 . . ?
O5 C40 H40D 110.1 . . ?
C41 C40 H40D 110.1 . . ?
H40C C40 H40D 108.4 . . ?
C42 C41 C40 105.3(6) . . ?
C42 C41 H41C 110.7 . . ?
C40 C41 H41C 110.7 . . ?
C42 C41 H41D 110.7 . . ?
C40 C41 H41D 110.7 . . ?
H41C C41 H41D 108.8 . . ?
C41 C42 C43 105.1(7) . . ?
C41 C42 H42C 110.7 . . ?
C43 C42 H42C 110.7 . . ?
C41 C42 H42D 110.7 . . ?
C43 C42 H42D 110.7 . . ?
H42C C42 H42D 108.8 . . ?
O5 C43 C42 109.3(6) . . ?
O5 C43 H43C 109.8 . . ?
C42 C43 H43C 109.8 . . ?
O5 C43 H43D 109.8 . . ?
C42 C43 H43D 109.8 . . ?
H43C C43 H43D 108.3 . . ?
C44 O6 C47 105.4(13) . . ?
O6 C44 C45 104.8(12) . . ?
O6 C44 H44A 110.8 . . ?
C45 C44 H44A 110.8 . . ?
O6 C44 H44B 110.8 . . ?
C45 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
C46 C45 C44 106.6(17) . . ?
C46 C45 H45A 110.4 . . ?
C44 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
C44 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C45 C46 C47 94.4(17) . . ?
C45 C46 H46A 112.9 . . ?
C47 C46 H46A 112.9 . . ?
C45 C46 H46B 112.9 . . ?
C47 C46 H46B 112.9 . . ?
H46A C46 H46B 110.3 . . ?
O6 C47 C46 102.1(16) . . ?
O6 C47 H47A 111.3 . . ?
C46 C47 H47A 111.3 . . ?
O6 C47 H47B 111.3 . . ?
C46 C47 H47B 111.3 . . ?
H47A C47 H47B 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.087

# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 0.500 477 60 ' '
2 0.250 -0.250 1.000 477 60 ' '
3 0.750 0.250 0.000 477 60 ' '
4 0.750 -0.250 0.500 477 60 ' '
_platon_squeeze_details          
; 
The reaction was set in THF and 1H NMR 
spectrum revealed that THF was observed 
in the crystal. The voids in the SQUEEZE 
loop should be occupies by THF. 
;

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aloofphcl
_audit_block_doi                 10.5517/cc13n1f7
_database_code_depnum_ccdc_archive 'CCDC 1032158'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        FCl-AlMe
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H55 Al Cl F O3'
_chemical_formula_sum            'C40 H55 Al Cl F O3'
_chemical_formula_weight         665.27

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'
O O 0.0106 0.0060 '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'
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   'P 1 c 1'

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

_cell_length_a                   12.8572(3)
_cell_length_b                   18.3621(4)
_cell_length_c                   16.6259(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.142(2)
_cell_angle_gamma                90.00
_cell_volume                     3863.80(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7167
_cell_measurement_theta_min      2.7196
_cell_measurement_theta_max      29.1328

_exptl_crystal_description       parallel
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.99050
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0690
_diffrn_reflns_number            22884
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.73
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13176
_reflns_number_gt                11190
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 s.o.f for each disordered site with two orientations was refined as free varibles totaled to 100%.
;

_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)+(0.0518P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_number_reflns         13176
_refine_ls_number_parameters     852
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.0999
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_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
Al1 Al 0.59255(6) 0.20483(4) 0.29957(4) 0.02476(17) Uani 1 1 d . A .
Al2 Al 0.09408(6) 0.29554(4) 0.62985(5) 0.02563(18) Uani 1 1 d . . .
F1 F 0.88479(12) 0.09572(9) 0.55431(9) 0.0403(4) Uani 1 1 d . . .
F2 F -0.16163(14) 0.44412(12) 0.35930(10) 0.0616(6) Uani 1 1 d . . .
Cl1 Cl 0.48498(5) 0.08842(5) 0.52607(4) 0.04403(19) Uani 1 1 d . . .
Cl2 Cl 0.23086(6) 0.38087(4) 0.42035(4) 0.0454(2) Uani 1 1 d . . .
O1 O 0.72338(14) 0.18068(9) 0.31111(11) 0.0293(4) Uani 1 1 d . . .
O2 O 0.50793(14) 0.13622(9) 0.31625(10) 0.0272(4) Uani 1 1 d . . .
O3 O 0.59402(16) 0.26308(9) 0.39319(11) 0.0364(5) Uani 1 1 d . . .
O4 O 0.17639(14) 0.36915(9) 0.62770(10) 0.0283(4) Uani 1 1 d . . .
O5 O -0.03779(13) 0.31371(9) 0.59589(11) 0.0266(4) Uani 1 1 d . . .
O6 O 0.12564(14) 0.23638(10) 0.54430(11) 0.0312(4) Uani 1 1 d . . .
C1 C 0.7896(2) 0.12347(13) 0.33249(15) 0.0231(5) Uani 1 1 d . . .
C2 C 0.87220(19) 0.11165(13) 0.28901(15) 0.0232(5) Uani 1 1 d . . .
C3 C 0.9402(2) 0.05305(13) 0.31259(15) 0.0240(5) Uani 1 1 d . . .
H3A H 0.9970 0.0451 0.2840 0.029 Uiso 1 1 calc R . .
C4 C 0.92866(19) 0.00574(13) 0.37613(15) 0.0229(5) Uani 1 1 d . . .
C5 C 0.84370(19) 0.01834(13) 0.41522(14) 0.0212(5) Uani 1 1 d . . .
H5A H 0.8312 -0.0149 0.4563 0.025 Uiso 1 1 calc R . .
C6 C 0.77596(18) 0.07735(12) 0.39717(14) 0.0183(5) Uani 1 1 d . . .
C7 C 0.68049(19) 0.08750(12) 0.43955(14) 0.0186(5) Uani 1 1 d . . .
H7A H 0.6549 0.1385 0.4282 0.022 Uiso 1 1 calc R . .
C8 C 0.6988(2) 0.07735(12) 0.53287(15) 0.0205(5) Uani 1 1 d . . .
C9 C 0.7966(2) 0.07845(13) 0.58423(15) 0.0254(6) Uani 1 1 d . . .
C10 C 0.8122(2) 0.06466(14) 0.66738(15) 0.0310(6) Uani 1 1 d . . .
H10A H 0.8816 0.0629 0.6985 0.037 Uiso 1 1 calc R . .
C11 C 0.7259(2) 0.05357(14) 0.70442(16) 0.0338(7) Uani 1 1 d . . .
H11A H 0.7352 0.0419 0.7609 0.041 Uiso 1 1 calc R . .
C12 C 0.6275(2) 0.05946(14) 0.65965(16) 0.0321(6) Uani 1 1 d . . .
H12A H 0.5674 0.0548 0.6853 0.039 Uiso 1 1 calc R . .
C13 C 0.6145(2) 0.07237(13) 0.57566(15) 0.0264(6) Uani 1 1 d . . .
C14 C 0.59390(18) 0.03652(12) 0.39431(14) 0.0184(5) Uani 1 1 d . . .
C15 C 0.51424(19) 0.06401(13) 0.33288(14) 0.0204(5) Uani 1 1 d . . .
C16 C 0.43745(19) 0.01640(14) 0.28977(15) 0.0231(5) Uani 1 1 d . . .
C17 C 0.4455(2) -0.05739(13) 0.31051(15) 0.0244(6) Uani 1 1 d . . .
H17A H 0.3943 -0.0898 0.2820 0.029 Uiso 1 1 calc R . .
C18 C 0.5237(2) -0.08601(13) 0.37012(15) 0.0236(6) Uani 1 1 d . . .
C19 C 0.5969(2) -0.03737(13) 0.41178(14) 0.0217(5) Uani 1 1 d . . .
H19A H 0.6508 -0.0554 0.4536 0.026 Uiso 1 1 calc R . .
C20 C 0.8863(2) 0.16006(15) 0.21594(16) 0.0330(6) Uani 1 1 d . . .
C21 C 0.9823(3) 0.13753(19) 0.17873(19) 0.0499(8) Uani 1 1 d . . .
H21A H 0.9755 0.0862 0.1623 0.075 Uiso 1 1 calc R . .
H21B H 1.0468 0.1441 0.2193 0.075 Uiso 1 1 calc R . .
H21C H 0.9860 0.1678 0.1308 0.075 Uiso 1 1 calc R . .
C22 C 0.9009(3) 0.24127(16) 0.24077(19) 0.0435(8) Uani 1 1 d . . .
H22A H 0.9627 0.2464 0.2842 0.065 Uiso 1 1 calc R . .
H22B H 0.8378 0.2586 0.2606 0.065 Uiso 1 1 calc R . .
H22C H 0.9112 0.2702 0.1933 0.065 Uiso 1 1 calc R . .
C23 C 0.7887(2) 0.15236(17) 0.14756(17) 0.0413(7) Uani 1 1 d . . .
H23A H 0.7792 0.1011 0.1317 0.062 Uiso 1 1 calc R . .
H23B H 0.7992 0.1814 0.1001 0.062 Uiso 1 1 calc R . .
H23C H 0.7258 0.1698 0.1675 0.062 Uiso 1 1 calc R . .
C24 C 1.0046(2) -0.05803(14) 0.40307(16) 0.0307(6) Uani 1 1 d . . .
C25 C 1.0586(3) -0.04567(19) 0.49201(19) 0.0529(9) Uani 1 1 d . . .
H25A H 1.1071 -0.0860 0.5097 0.079 Uiso 1 1 calc R . .
H25B H 1.0049 -0.0433 0.5271 0.079 Uiso 1 1 calc R . .
H25C H 1.0982 0.0002 0.4960 0.079 Uiso 1 1 calc R . .
C26 C 1.0917(2) -0.06410(17) 0.35109(19) 0.0430(8) Uani 1 1 d . . .
H26A H 1.1380 -0.1052 0.3704 0.064 Uiso 1 1 calc R . .
H26B H 1.1332 -0.0191 0.3559 0.064 Uiso 1 1 calc R . .
H26C H 1.0596 -0.0719 0.2938 0.064 Uiso 1 1 calc R . .
C27 C 0.9424(3) -0.12894(16) 0.3961(2) 0.0546(9) Uani 1 1 d . . .
H27A H 0.9906 -0.1696 0.4132 0.082 Uiso 1 1 calc R . .
H27B H 0.9078 -0.1362 0.3393 0.082 Uiso 1 1 calc R . .
H27C H 0.8888 -0.1267 0.4313 0.082 Uiso 1 1 calc R . .
C28 C 0.3482(2) 0.04512(15) 0.22280(16) 0.0286(6) Uani 1 1 d . . .
C29 C 0.2752(2) -0.01628(17) 0.18525(19) 0.0423(8) Uani 1 1 d . . .
H29A H 0.2196 0.0038 0.1431 0.063 Uiso 1 1 calc R . .
H29B H 0.2429 -0.0395 0.2279 0.063 Uiso 1 1 calc R . .
H29C H 0.3161 -0.0524 0.1607 0.063 Uiso 1 1 calc R . .
C30 C 0.3932(2) 0.08146(16) 0.15305(17) 0.0365(7) Uani 1 1 d . . .
H30A H 0.3350 0.0992 0.1115 0.055 Uiso 1 1 calc R . .
H30B H 0.4350 0.0459 0.1284 0.055 Uiso 1 1 calc R . .
H30C H 0.4383 0.1225 0.1747 0.055 Uiso 1 1 calc R . .
C31 C 0.2801(2) 0.10032(17) 0.2599(2) 0.0433(8) Uani 1 1 d . . .
H31A H 0.2237 0.1184 0.2171 0.065 Uiso 1 1 calc R . .
H31B H 0.3243 0.1412 0.2834 0.065 Uiso 1 1 calc R . .
H31C H 0.2489 0.0766 0.3028 0.065 Uiso 1 1 calc R . .
C32 C 0.5333(2) -0.16749(13) 0.39129(16) 0.0318(6) Uani 1 1 d . . .
C33 C 0.6406(3) -0.19488(16) 0.3753(2) 0.0600(10) Uani 1 1 d . . .
H33A H 0.6478 -0.2468 0.3886 0.090 Uiso 1 1 calc R . .
H33B H 0.6974 -0.1677 0.4095 0.090 Uiso 1 1 calc R . .
H33C H 0.6450 -0.1876 0.3176 0.090 Uiso 1 1 calc R . .
C34 C 0.5296(3) -0.17907(16) 0.48102(17) 0.0447(8) Uani 1 1 d . . .
H34A H 0.5358 -0.2312 0.4937 0.067 Uiso 1 1 calc R . .
H34B H 0.4624 -0.1607 0.4930 0.067 Uiso 1 1 calc R . .
H34C H 0.5882 -0.1528 0.5144 0.067 Uiso 1 1 calc R . .
C35 C 0.4458(3) -0.21294(16) 0.3411(2) 0.0613(11) Uani 1 1 d . . .
H35A H 0.4555 -0.2643 0.3569 0.092 Uiso 1 1 calc R . .
H35B H 0.4488 -0.2077 0.2829 0.092 Uiso 1 1 calc R . .
H35C H 0.3770 -0.1961 0.3513 0.092 Uiso 1 1 calc R . .
C36 C 0.5405(3) 0.26984(16) 0.20957(19) 0.0456(8) Uani 1 1 d . . .
H36A H 0.5371 0.2437 0.1578 0.068 Uiso 1 1 calc R A .
H36B H 0.5883 0.3116 0.2110 0.068 Uiso 1 1 calc R . .
H36C H 0.4698 0.2871 0.2145 0.068 Uiso 1 1 calc R . .
C41 C 0.18457(19) 0.43872(13) 0.60336(15) 0.0216(5) Uani 1 1 d . . .
C42 C 0.2648(2) 0.48429(14) 0.64559(15) 0.0235(5) Uani 1 1 d . . .
C43 C 0.2692(2) 0.55536(14) 0.61917(15) 0.0278(6) Uani 1 1 d . . .
H43A H 0.3224 0.5863 0.6479 0.033 Uiso 1 1 calc R . .
C44 C 0.1999(2) 0.58440(13) 0.55247(15) 0.0259(6) Uani 1 1 d . . .
C45 C 0.1256(2) 0.53749(13) 0.50989(15) 0.0240(6) Uani 1 1 d . . .
H45A H 0.0793 0.5549 0.4630 0.029 Uiso 1 1 calc R . .
C46 C 0.11727(19) 0.46568(13) 0.53401(14) 0.0209(5) Uani 1 1 d . . .
C47 C 0.03089(19) 0.41625(13) 0.48744(15) 0.0210(5) Uani 1 1 d . . .
H47A H 0.0545 0.3652 0.5016 0.025 Uiso 1 1 calc R . .
C48 C 0.02310(19) 0.42282(12) 0.39454(15) 0.0213(5) Uani 1 1 d . . .
C49 C 0.1124(2) 0.40966(14) 0.35929(16) 0.0297(6) Uani 1 1 d . . .
C50 C 0.1156(3) 0.41530(17) 0.27709(18) 0.0448(8) Uani 1 1 d . . .
H50A H 0.1788 0.4049 0.2571 0.054 Uiso 1 1 calc R . .
C51 C 0.0253(3) 0.43640(17) 0.22412(18) 0.0499(9) Uani 1 1 d . . .
H51A H 0.0269 0.4436 0.1678 0.060 Uiso 1 1 calc R . .
C52 C -0.0661(3) 0.44678(16) 0.25383(18) 0.0446(8) Uani 1 1 d . . .
H52A H -0.1291 0.4601 0.2178 0.054 Uiso 1 1 calc R . .
C53 C -0.0672(2) 0.43787(14) 0.33625(17) 0.0332(6) Uani 1 1 d . . .
C54 C -0.06758(19) 0.42776(13) 0.52504(15) 0.0213(5) Uani 1 1 d . . .
C55 C -0.1244(2) 0.49294(13) 0.51310(15) 0.0249(6) Uani 1 1 d . . .
H55A H -0.1026 0.5290 0.4786 0.030 Uiso 1 1 calc R . .
C56 C -0.2113(2) 0.50697(13) 0.54960(15) 0.0254(6) Uani 1 1 d . B .
C57 C -0.2380(2) 0.45410(14) 0.60201(16) 0.0286(6) Uani 1 1 d . . .
H57A H -0.2981 0.4624 0.6267 0.034 Uiso 1 1 calc R . .
C58 C -0.1818(2) 0.38949(13) 0.62069(15) 0.0268(6) Uani 1 1 d . . .
C59 C -0.09530(19) 0.37656(12) 0.58026(15) 0.0221(5) Uani 1 1 d . . .
C60 C 0.3470(2) 0.45365(17) 0.71705(17) 0.0347(7) Uani 1 1 d . . .
C61 C 0.4082(3) 0.39161(19) 0.6850(2) 0.0498(9) Uani 1 1 d . . .
H61A H 0.4603 0.3720 0.7299 0.075 Uiso 1 1 calc R . .
H61B H 0.4445 0.4102 0.6421 0.075 Uiso 1 1 calc R . .
H61C H 0.3590 0.3530 0.6626 0.075 Uiso 1 1 calc R . .
C62 C 0.2941(3) 0.42631(17) 0.78759(17) 0.0418(8) Uani 1 1 d . . .
H62A H 0.3482 0.4073 0.8315 0.063 Uiso 1 1 calc R . .
H62B H 0.2438 0.3875 0.7677 0.063 Uiso 1 1 calc R . .
H62C H 0.2567 0.4667 0.8085 0.063 Uiso 1 1 calc R . .
C63 C 0.4283(3) 0.5124(2) 0.7528(2) 0.0581(10) Uani 1 1 d . . .
H63A H 0.4791 0.4914 0.7976 0.087 Uiso 1 1 calc R . .
H63B H 0.3916 0.5533 0.7733 0.087 Uiso 1 1 calc R . .
H63C H 0.4658 0.5297 0.7099 0.087 Uiso 1 1 calc R . .
C64 C 0.2083(2) 0.66514(14) 0.52941(17) 0.0362(7) Uani 1 1 d . . .
C65 C 0.1904(3) 0.71275(17) 0.6011(2) 0.0626(10) Uani 1 1 d . . .
H65A H 0.1958 0.7642 0.5867 0.094 Uiso 1 1 calc R . .
H65B H 0.2439 0.7014 0.6492 0.094 Uiso 1 1 calc R . .
H65C H 0.1199 0.7031 0.6135 0.094 Uiso 1 1 calc R . .
C66 C 0.3200(3) 0.68051(18) 0.5119(2) 0.0547(9) Uani 1 1 d . . .
H66A H 0.3254 0.7319 0.4972 0.082 Uiso 1 1 calc R . .
H66B H 0.3332 0.6498 0.4665 0.082 Uiso 1 1 calc R . .
H66C H 0.3724 0.6696 0.5607 0.082 Uiso 1 1 calc R . .
C67 C 0.1305(3) 0.68477(17) 0.4532(2) 0.0608(11) Uani 1 1 d . . .
H67A H 0.1383 0.7364 0.4404 0.091 Uiso 1 1 calc R . .
H67B H 0.0584 0.6757 0.4623 0.091 Uiso 1 1 calc R . .
H67C H 0.1444 0.6549 0.4074 0.091 Uiso 1 1 calc R . .
C68 C -0.2750(2) 0.57820(15) 0.53026(18) 0.0392(8) Uani 1 1 d . . .
C72 C -0.2107(2) 0.33634(16) 0.68490(18) 0.0386(7) Uani 1 1 d . . .
C73 C -0.1200(3) 0.3338(2) 0.75855(19) 0.0536(9) Uani 1 1 d . . .
H73A H -0.1382 0.3000 0.7995 0.080 Uiso 1 1 calc R . .
H73B H -0.1086 0.3825 0.7825 0.080 Uiso 1 1 calc R . .
H73C H -0.0553 0.3172 0.7407 0.080 Uiso 1 1 calc R . .
C74 C -0.2327(3) 0.26024(17) 0.6494(2) 0.0574(9) Uani 1 1 d . . .
H74A H -0.2510 0.2277 0.6915 0.086 Uiso 1 1 calc R . .
H74B H -0.1697 0.2418 0.6305 0.086 Uiso 1 1 calc R . .
H74C H -0.2918 0.2623 0.6033 0.086 Uiso 1 1 calc R . .
C75 C -0.3105(3) 0.3605(2) 0.7167(2) 0.0571(9) Uani 1 1 d . . .
H75A H -0.3263 0.3253 0.7572 0.086 Uiso 1 1 calc R . .
H75B H -0.3701 0.3628 0.6710 0.086 Uiso 1 1 calc R . .
H75C H -0.2988 0.4086 0.7420 0.086 Uiso 1 1 calc R . .
C76 C 0.1316(3) 0.23416(16) 0.72545(19) 0.0438(8) Uani 1 1 d . . .
H76A H 0.1179 0.2604 0.7739 0.066 Uiso 1 1 calc R . .
H76B H 0.2067 0.2215 0.7325 0.066 Uiso 1 1 calc R . .
H76C H 0.0891 0.1896 0.7183 0.066 Uiso 1 1 calc R . .
C77 C 0.0547(2) 0.20468(17) 0.47430(19) 0.0432(7) Uani 1 1 d . . .
H77A H 0.0018 0.2408 0.4488 0.052 Uiso 1 1 calc R . .
H77B H 0.0174 0.1616 0.4911 0.052 Uiso 1 1 calc R . .
C78 C 0.1273(3) 0.1833(2) 0.4163(2) 0.0590(10) Uani 1 1 d . . .
H78A H 0.0981 0.1416 0.3817 0.071 Uiso 1 1 calc R . .
H78B H 0.1389 0.2246 0.3807 0.071 Uiso 1 1 calc R . .
C79 C 0.2273(3) 0.1626(2) 0.4715(2) 0.0577(10) Uani 1 1 d . . .
H79A H 0.2887 0.1693 0.4437 0.069 Uiso 1 1 calc R . .
H79B H 0.2248 0.1111 0.4887 0.069 Uiso 1 1 calc R . .
C80 C 0.2351(2) 0.21254(17) 0.54410(19) 0.0436(8) Uani 1 1 d . . .
H80A H 0.2639 0.1864 0.5953 0.052 Uiso 1 1 calc R . .
H80B H 0.2811 0.2547 0.5383 0.052 Uiso 1 1 calc R . .
C37 C 0.6833(4) 0.3178(2) 0.4084(3) 0.0400(10) Uani 0.767(5) 1 d P A 1
H37A H 0.7320 0.3076 0.4603 0.048 Uiso 0.767(5) 1 calc PR A 1
H37B H 0.7238 0.3184 0.3630 0.048 Uiso 0.767(5) 1 calc PR A 1
C38 C 0.6245(4) 0.3880(2) 0.4129(3) 0.0506(13) Uani 0.767(5) 1 d P A 1
H38A H 0.6702 0.4248 0.4453 0.061 Uiso 0.767(5) 1 calc PR A 1
H38B H 0.5986 0.4077 0.3576 0.061 Uiso 0.767(5) 1 calc PR A 1
C39 C 0.5343(4) 0.3670(4) 0.4543(5) 0.0551(17) Uani 0.767(5) 1 d P A 1
H39A H 0.4752 0.4021 0.4418 0.066 Uiso 0.767(5) 1 calc PR A 1
H39B H 0.5569 0.3638 0.5143 0.066 Uiso 0.767(5) 1 calc PR A 1
C40 C 0.5031(4) 0.2917(3) 0.4168(4) 0.0464(12) Uani 0.767(5) 1 d P A 1
H40A H 0.4787 0.2595 0.4575 0.056 Uiso 0.767(5) 1 calc PR A 1
H40B H 0.4456 0.2964 0.3690 0.056 Uiso 0.767(5) 1 calc PR A 1
C37' C 0.6338(12) 0.3330(9) 0.4197(10) 0.0400(10) Uani 0.233(5) 1 d P A 2
H37C H 0.7031 0.3278 0.4561 0.048 Uiso 0.233(5) 1 calc PR A 2
H37D H 0.6439 0.3626 0.3719 0.048 Uiso 0.233(5) 1 calc PR A 2
C38' C 0.5665(18) 0.3662(14) 0.4594(19) 0.0506(13) Uani 0.233(5) 1 d P A 2
H38C H 0.5244 0.4012 0.4218 0.061 Uiso 0.233(5) 1 calc PR A 2
H38D H 0.6075 0.3945 0.5050 0.061 Uiso 0.233(5) 1 calc PR A 2
C39' C 0.4939(12) 0.3181(8) 0.4927(10) 0.0551(17) Uani 0.233(5) 1 d P A 2
H39C H 0.4282 0.3433 0.5000 0.066 Uiso 0.233(5) 1 calc PR A 2
H39D H 0.5274 0.2952 0.5448 0.066 Uiso 0.233(5) 1 calc PR A 2
C40' C 0.4752(15) 0.2641(10) 0.4232(14) 0.0464(12) Uani 0.233(5) 1 d P A 2
H40C H 0.4188 0.2809 0.3787 0.056 Uiso 0.233(5) 1 calc PR A 2
H40D H 0.4566 0.2155 0.4420 0.056 Uiso 0.233(5) 1 calc PR A 2
C69 C -0.349(2) 0.5749(18) 0.4542(17) 0.055(3) Uani 0.358(6) 1 d P B 1
H69A H -0.3634 0.6243 0.4327 0.082 Uiso 0.358(6) 1 calc PR B 1
H69B H -0.4149 0.5524 0.4635 0.082 Uiso 0.358(6) 1 calc PR B 1
H69C H -0.3187 0.5457 0.4146 0.082 Uiso 0.358(6) 1 calc PR B 1
C70 C -0.2236(18) 0.6414(12) 0.5678(17) 0.083(4) Uani 0.358(6) 1 d P B 1
H70A H -0.1510 0.6433 0.5573 0.124 Uiso 0.358(6) 1 calc PR B 1
H70B H -0.2225 0.6395 0.6268 0.124 Uiso 0.358(6) 1 calc PR B 1
H70C H -0.2620 0.6850 0.5450 0.124 Uiso 0.358(6) 1 calc PR B 1
C71 C -0.3181(10) 0.6094(6) 0.6002(7) 0.0613(17) Uani 0.358(6) 1 d P B 1
H71A H -0.2600 0.6284 0.6409 0.092 Uiso 0.358(6) 1 calc PR B 1
H71B H -0.3555 0.5714 0.6251 0.092 Uiso 0.358(6) 1 calc PR B 1
H71C H -0.3672 0.6490 0.5807 0.092 Uiso 0.358(6) 1 calc PR B 1
C69' C -0.3197(11) 0.5803(9) 0.4360(8) 0.055(3) Uani 0.642(6) 1 d P B 2
H69D H -0.3743 0.6180 0.4246 0.082 Uiso 0.642(6) 1 calc PR B 2
H69E H -0.3505 0.5328 0.4184 0.082 Uiso 0.642(6) 1 calc PR B 2
H69F H -0.2623 0.5913 0.4062 0.082 Uiso 0.642(6) 1 calc PR B 2
C70' C -0.1941(9) 0.6427(6) 0.5298(8) 0.083(4) Uani 0.642(6) 1 d P B 2
H70D H -0.2308 0.6893 0.5320 0.124 Uiso 0.642(6) 1 calc PR B 2
H70E H -0.1639 0.6405 0.4797 0.124 Uiso 0.642(6) 1 calc PR B 2
H70F H -0.1375 0.6385 0.5774 0.124 Uiso 0.642(6) 1 calc PR B 2
C71' C -0.3789(5) 0.5745(3) 0.5697(4) 0.0613(17) Uani 0.642(6) 1 d P B 2
H71D H -0.3592 0.5730 0.6293 0.092 Uiso 0.642(6) 1 calc PR B 2
H71E H -0.4190 0.5306 0.5505 0.092 Uiso 0.642(6) 1 calc PR B 2
H71F H -0.4224 0.6177 0.5535 0.092 Uiso 0.642(6) 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
Al1 O1 1.7174(19) . ?
Al1 O2 1.7188(19) . ?
Al1 O3 1.886(2) . ?
Al1 C36 1.939(3) . ?
Al2 O4 1.7209(19) . ?
Al2 O5 1.7228(18) . ?
Al2 O6 1.890(2) . ?
Al2 C76 1.939(3) . ?
F1 C9 1.353(3) . ?
F2 C53 1.341(3) . ?
Cl1 C13 1.748(3) . ?
Cl2 C49 1.756(3) . ?
O1 C1 1.360(3) . ?
O2 C15 1.354(3) . ?
O3 C40 1.399(5) . ?
O3 C37' 1.423(15) . ?
O3 C37 1.513(4) . ?
O3 C40' 1.688(19) . ?
O4 C41 1.350(3) . ?
O5 C59 1.371(3) . ?
O6 C77 1.467(3) . ?
O6 C80 1.474(3) . ?
C1 C2 1.403(4) . ?
C1 C6 1.404(3) . ?
C2 C3 1.399(4) . ?
C2 C20 1.542(4) . ?
C3 C4 1.396(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(3) . ?
C4 C24 1.539(3) . ?
C5 C6 1.389(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.531(3) . ?
C7 C8 1.539(3) . ?
C7 C14 1.545(3) . ?
C7 H7A 1.0000 . ?
C8 C9 1.391(3) . ?
C8 C13 1.400(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.376(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.355(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.397(4) . ?
C12 H12A 0.9500 . ?
C14 C19 1.387(3) . ?
C14 C15 1.407(3) . ?
C15 C16 1.415(3) . ?
C16 C17 1.398(3) . ?
C16 C28 1.544(3) . ?
C17 C18 1.385(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(3) . ?
C18 C32 1.537(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.532(4) . ?
C20 C23 1.544(4) . ?
C20 C22 1.550(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.522(4) . ?
C24 C26 1.535(4) . ?
C24 C25 1.536(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.529(4) . ?
C28 C31 1.537(4) . ?
C28 C30 1.536(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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 C34 1.516(4) . ?
C32 C35 1.526(4) . ?
C32 C33 1.534(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C46 1.404(3) . ?
C41 C42 1.415(3) . ?
C42 C43 1.381(4) . ?
C42 C60 1.550(4) . ?
C43 C44 1.401(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.384(3) . ?
C44 C64 1.540(3) . ?
C45 C46 1.388(3) . ?
C45 H45A 0.9500 . ?
C46 C47 1.534(3) . ?
C47 C54 1.522(3) . ?
C47 C48 1.535(3) . ?
C47 H47A 1.0000 . ?
C48 C53 1.403(3) . ?
C48 C49 1.399(4) . ?
C49 C50 1.378(4) . ?
C50 C51 1.383(5) . ?
C50 H50A 0.9500 . ?
C51 C52 1.366(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.383(4) . ?
C52 H52A 0.9500 . ?
C54 C55 1.398(3) . ?
C54 C59 1.403(3) . ?
C55 C56 1.387(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.387(4) . ?
C56 C68 1.547(3) . ?
C57 C58 1.395(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.417(4) . ?
C58 C72 1.539(4) . ?
C60 C61 1.533(4) . ?
C60 C62 1.539(4) . ?
C60 C63 1.546(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C67 1.514(4) . ?
C64 C65 1.529(4) . ?
C64 C66 1.540(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C70 1.42(2) . ?
C68 C69' 1.572(15) . ?
C68 C71 1.488(11) . ?
C68 C70' 1.578(12) . ?
C68 C71' 1.589(7) . ?
C68 C69 1.44(3) . ?
C72 C74 1.524(4) . ?
C72 C75 1.537(4) . ?
C72 C73 1.536(4) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.507(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.491(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.505(4) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C37 C38 1.502(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.500(9) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.542(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C37' C38' 1.33(3) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' C39' 1.46(4) . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
C39' C40' 1.51(2) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C69' H69D 0.9800 . ?
C69' H69E 0.9800 . ?
C69' H69F 0.9800 . ?
C70' H70D 0.9800 . ?
C70' H70E 0.9800 . ?
C70' H70F 0.9800 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?

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
O1 Al1 O2 115.35(9) . . ?
O1 Al1 O3 100.77(9) . . ?
O2 Al1 O3 101.37(9) . . ?
O1 Al1 C36 116.32(13) . . ?
O2 Al1 C36 115.70(12) . . ?
O3 Al1 C36 103.87(12) . . ?
O4 Al2 O5 114.48(9) . . ?
O4 Al2 O6 102.80(9) . . ?
O5 Al2 O6 101.19(9) . . ?
O4 Al2 C76 114.12(12) . . ?
O5 Al2 C76 118.00(12) . . ?
O6 Al2 C76 103.16(11) . . ?
C1 O1 Al1 141.71(17) . . ?
C15 O2 Al1 137.21(16) . . ?
C40 O3 C37' 81.2(7) . . ?
C40 O3 C37 110.5(3) . . ?
C37' O3 C37 29.4(6) . . ?
C40 O3 C40' 21.4(7) . . ?
C37' O3 C40' 101.1(9) . . ?
C37 O3 C40' 130.0(6) . . ?
C40 O3 Al1 123.9(2) . . ?
C37' O3 Al1 135.9(8) . . ?
C37 O3 Al1 114.3(2) . . ?
C40' O3 Al1 111.9(7) . . ?
C41 O4 Al2 146.13(16) . . ?
C59 O5 Al2 133.81(16) . . ?
C77 O6 C80 109.9(2) . . ?
C77 O6 Al2 129.75(17) . . ?
C80 O6 Al2 120.26(15) . . ?
O1 C1 C2 118.7(2) . . ?
O1 C1 C6 120.6(2) . . ?
C2 C1 C6 120.6(2) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C20 120.7(2) . . ?
C1 C2 C20 121.4(2) . . ?
C4 C3 C2 123.1(2) . . ?
C4 C3 H3A 118.4 . . ?
C2 C3 H3A 118.4 . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C24 120.2(2) . . ?
C3 C4 C24 123.2(2) . . ?
C4 C5 C6 123.0(2) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 121.2(2) . . ?
C1 C6 C7 119.9(2) . . ?
C6 C7 C8 117.19(19) . . ?
C6 C7 C14 105.65(18) . . ?
C8 C7 C14 112.74(19) . . ?
C6 C7 H7A 106.9 . . ?
C8 C7 H7A 106.9 . . ?
C14 C7 H7A 106.9 . . ?
C9 C8 C13 112.7(2) . . ?
C9 C8 C7 125.3(2) . . ?
C13 C8 C7 121.7(2) . . ?
F1 C9 C10 115.3(2) . . ?
F1 C9 C8 120.2(2) . . ?
C10 C9 C8 124.5(2) . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C8 123.5(2) . . ?
C12 C13 Cl1 115.9(2) . . ?
C8 C13 Cl1 120.50(19) . . ?
C19 C14 C15 119.6(2) . . ?
C19 C14 C7 120.0(2) . . ?
C15 C14 C7 120.4(2) . . ?
O2 C15 C14 120.6(2) . . ?
O2 C15 C16 119.3(2) . . ?
C14 C15 C16 120.0(2) . . ?
C17 C16 C15 117.3(2) . . ?
C17 C16 C28 121.5(2) . . ?
C15 C16 C28 121.2(2) . . ?
C18 C17 C16 123.9(2) . . ?
C18 C17 H17A 118.1 . . ?
C16 C17 H17A 118.1 . . ?
C17 C18 C19 117.1(2) . . ?
C17 C18 C32 123.5(2) . . ?
C19 C18 C32 119.4(2) . . ?
C14 C19 C18 122.2(2) . . ?
C14 C19 H19A 118.9 . . ?
C18 C19 H19A 118.9 . . ?
C21 C20 C2 112.2(2) . . ?
C21 C20 C23 106.6(2) . . ?
C2 C20 C23 109.5(2) . . ?
C21 C20 C22 107.4(2) . . ?
C2 C20 C22 111.7(2) . . ?
C23 C20 C22 109.2(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C26 108.7(2) . . ?
C27 C24 C25 110.0(3) . . ?
C26 C24 C25 107.5(2) . . ?
C27 C24 C4 109.3(2) . . ?
C26 C24 C4 112.3(2) . . ?
C25 C24 C4 108.9(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 107.3(2) . . ?
C29 C28 C30 107.3(2) . . ?
C31 C28 C30 109.4(2) . . ?
C29 C28 C16 111.6(2) . . ?
C31 C28 C16 109.8(2) . . ?
C30 C28 C16 111.2(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C35 108.3(2) . . ?
C34 C32 C33 108.0(3) . . ?
C35 C32 C33 108.9(3) . . ?
C34 C32 C18 110.3(2) . . ?
C35 C32 C18 112.7(2) . . ?
C33 C32 C18 108.6(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Al1 C36 H36A 109.5 . . ?
Al1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Al1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C41 C46 120.7(2) . . ?
O4 C41 C42 120.0(2) . . ?
C46 C41 C42 119.3(2) . . ?
C43 C42 C41 117.9(2) . . ?
C43 C42 C60 121.7(2) . . ?
C41 C42 C60 120.3(2) . . ?
C42 C43 C44 123.7(2) . . ?
C42 C43 H43A 118.1 . . ?
C44 C43 H43A 118.1 . . ?
C45 C44 C43 117.0(2) . . ?
C45 C44 C64 123.0(2) . . ?
C43 C44 C64 120.0(2) . . ?
C44 C45 C46 121.7(2) . . ?
C44 C45 H45A 119.2 . . ?
C46 C45 H45A 119.2 . . ?
C45 C46 C41 120.3(2) . . ?
C45 C46 C47 120.2(2) . . ?
C41 C46 C47 119.5(2) . . ?
C54 C47 C48 119.4(2) . . ?
C54 C47 C46 106.9(2) . . ?
C48 C47 C46 112.0(2) . . ?
C54 C47 H47A 105.9 . . ?
C48 C47 H47A 105.9 . . ?
C46 C47 H47A 105.9 . . ?
C53 C48 C49 112.7(2) . . ?
C53 C48 C47 127.6(2) . . ?
C49 C48 C47 119.7(2) . . ?
C50 C49 C48 124.9(3) . . ?
C50 C49 Cl2 115.0(2) . . ?
C48 C49 Cl2 120.1(2) . . ?
C49 C50 C51 119.0(3) . . ?
C49 C50 H50A 120.5 . . ?
C51 C50 H50A 120.5 . . ?
C52 C51 C50 119.2(3) . . ?
C52 C51 H51A 120.4 . . ?
C50 C51 H51A 120.4 . . ?
C51 C52 C53 120.1(3) . . ?
C51 C52 H52A 120.0 . . ?
C53 C52 H52A 120.0 . . ?
F2 C53 C52 116.2(3) . . ?
F2 C53 C48 120.0(2) . . ?
C52 C53 C48 123.8(3) . . ?
C55 C54 C59 118.7(2) . . ?
C55 C54 C47 120.8(2) . . ?
C59 C54 C47 120.1(2) . . ?
C56 C55 C54 122.6(2) . . ?
C56 C55 H55A 118.7 . . ?
C54 C55 H55A 118.7 . . ?
C57 C56 C55 116.9(2) . . ?
C57 C56 C68 122.8(3) . . ?
C55 C56 C68 120.3(2) . . ?
C56 C57 C58 124.0(3) . . ?
C56 C57 H57A 118.0 . . ?
C58 C57 H57A 118.0 . . ?
C57 C58 C59 117.1(2) . . ?
C57 C58 C72 121.0(3) . . ?
C59 C58 C72 121.9(2) . . ?
O5 C59 C54 119.8(2) . . ?
O5 C59 C58 119.6(2) . . ?
C54 C59 C58 120.6(2) . . ?
C61 C60 C62 110.2(3) . . ?
C61 C60 C63 107.3(3) . . ?
C62 C60 C63 107.1(3) . . ?
C61 C60 C42 109.0(2) . . ?
C62 C60 C42 111.7(2) . . ?
C63 C60 C42 111.4(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C67 C64 C65 110.4(3) . . ?
C67 C64 C66 107.4(3) . . ?
C65 C64 C66 108.5(3) . . ?
C67 C64 C44 111.9(2) . . ?
C65 C64 C44 109.2(2) . . ?
C66 C64 C44 109.4(2) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C70 C68 C69' 118.5(13) . . ?
C70 C68 C71 63.4(10) . . ?
C69' C68 C71 130.5(7) . . ?
C70 C68 C56 114.2(10) . . ?
C69' C68 C56 108.4(6) . . ?
C71 C68 C56 114.8(4) . . ?
C70 C68 C70' 30.0(11) . . ?
C69' C68 C70' 95.9(7) . . ?
C71 C68 C70' 92.9(7) . . ?
C56 C68 C70' 108.1(4) . . ?
C70 C68 C71' 102.3(9) . . ?
C69' C68 C71' 103.1(5) . . ?
C71 C68 C71' 40.4(5) . . ?
C56 C68 C71' 109.3(3) . . ?
C70' C68 C71' 129.5(5) . . ?
C70 C68 C69 127.0(17) . . ?
C69' C68 C69 19.7(12) . . ?
C71 C68 C69 115.0(12) . . ?
C56 C68 C69 112.9(13) . . ?
C70' C68 C69 111.1(12) . . ?
C71' C68 C69 83.6(9) . . ?
C74 C72 C75 106.7(3) . . ?
C74 C72 C58 111.3(2) . . ?
C75 C72 C58 111.9(2) . . ?
C74 C72 C73 110.1(3) . . ?
C75 C72 C73 107.3(3) . . ?
C58 C72 C73 109.3(2) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Al2 C76 H76A 109.5 . . ?
Al2 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Al2 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O6 C77 C78 104.0(2) . . ?
O6 C77 H77A 111.0 . . ?
C78 C77 H77A 111.0 . . ?
O6 C77 H77B 111.0 . . ?
C78 C77 H77B 111.0 . . ?
H77A C77 H77B 109.0 . . ?
C79 C78 C77 103.7(3) . . ?
C79 C78 H78A 111.0 . . ?
C77 C78 H78A 111.0 . . ?
C79 C78 H78B 111.0 . . ?
C77 C78 H78B 111.0 . . ?
H78A C78 H78B 109.0 . . ?
C78 C79 C80 105.5(3) . . ?
C78 C79 H79A 110.6 . . ?
C80 C79 H79A 110.6 . . ?
C78 C79 H79B 110.6 . . ?
C80 C79 H79B 110.6 . . ?
H79A C79 H79B 108.8 . . ?
O6 C80 C79 104.7(2) . . ?
O6 C80 H80A 110.8 . . ?
C79 C80 H80A 110.8 . . ?
O6 C80 H80B 110.8 . . ?
C79 C80 H80B 110.8 . . ?
H80A C80 H80B 108.9 . . ?
C38 C37 O3 101.8(3) . . ?
C38 C37 H37A 111.4 . . ?
O3 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
O3 C37 H37B 111.4 . . ?
H37A C37 H37B 109.3 . . ?
C39 C38 C37 103.9(4) . . ?
C39 C38 H38A 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C39 C38 H38B 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C38 C39 C40 102.2(5) . . ?
C38 C39 H39A 111.3 . . ?
C40 C39 H39A 111.3 . . ?
C38 C39 H39B 111.3 . . ?
C40 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
O3 C40 C39 106.2(4) . . ?
O3 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O3 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C38' C37' O3 109.8(17) . . ?
C38' C37' H37C 109.7 . . ?
O3 C37' H37C 109.7 . . ?
C38' C37' H37D 109.7 . . ?
O3 C37' H37D 109.7 . . ?
H37C C37' H37D 108.2 . . ?
C37' C38' C39' 115(2) . . ?
C37' C38' H38C 108.5 . . ?
C39' C38' H38C 108.5 . . ?
C37' C38' H38D 108.5 . . ?
C39' C38' H38D 108.5 . . ?
H38C C38' H38D 107.5 . . ?
C38' C39' C40' 97.7(16) . . ?
C38' C39' H39C 112.2 . . ?
C40' C39' H39C 112.2 . . ?
C38' C39' H39D 112.2 . . ?
C40' C39' H39D 112.2 . . ?
H39C C39' H39D 109.8 . . ?
C39' C40' O3 101.8(12) . . ?
C39' C40' H40C 111.4 . . ?
O3 C40' H40C 111.4 . . ?
C39' C40' H40D 111.4 . . ?
O3 C40' H40D 111.4 . . ?
H40C C40' H40D 109.3 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C69' H69D 109.5 . . ?
C68 C69' H69E 109.5 . . ?
H69D C69' H69E 109.5 . . ?
C68 C69' H69F 109.5 . . ?
H69D C69' H69F 109.5 . . ?
H69E C69' H69F 109.5 . . ?
C68 C70' H70D 109.5 . . ?
C68 C70' H70E 109.5 . . ?
H70D C70' H70E 109.5 . . ?
C68 C70' H70F 109.5 . . ?
H70D C70' H70F 109.5 . . ?
H70E C70' H70F 109.5 . . ?
C68 C71' H71D 109.5 . . ?
C68 C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
C68 C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.040
