# Electronic Supplementary Material (ESI) for ChemComm.
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1042450'
_audit_update_record             
;
2015-01-07 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 O2 S2, 2(C16 Al F36 O4), C H2 Cl2'
_chemical_formula_sum            'C62 H30 Al2 Cl2 F72 O10 S2'
_chemical_formula_weight         2491.84

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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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  '
_symmetry_space_group_name_Hall  '-P 2yn  '

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                   11.7515(12)
_cell_length_b                   24.273(3)
_cell_length_c                   30.087(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.776(2)
_cell_angle_gamma                90.00
_cell_volume                     8457.5(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4888
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4799
_exptl_absorpt_correction_T_max  0.9119
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(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_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74951
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         27.50
_reflns_number_total             19246
_reflns_number_gt                13778
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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. 
;

_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)+(0.0949P)²+11.7423P] 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         19246
_refine_ls_number_parameters     2612
_refine_ls_number_restraints     5571
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.2191
_refine_ls_wR_factor_gt          0.2025
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.001
_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
C28A C 0.2792(5) 0.6128(3) 0.2379(2) 0.0234(11) Uani 0.775(5) 1 d PDU A 1
C28B C 0.2719(5) 0.6130(2) 0.2824(2) 0.0227(11) Uani 0.775(5) 1 d PDU A 1
C29B C 0.3710(5) 0.6441(2) 0.30935(19) 0.0274(12) Uani 0.775(5) 1 d PDU A 1
H29A H 0.4310 0.6188 0.3248 0.033 Uiso 0.775(5) 1 calc PR A 1
H29B H 0.3446 0.6685 0.3320 0.033 Uiso 0.775(5) 1 calc PR A 1
C31A C 0.4156(5) 0.6778(2) 0.2723(2) 0.0305(14) Uani 0.775(5) 1 d PDU A 1
H31A H 0.3781 0.7144 0.2688 0.037 Uiso 0.775(5) 1 calc PR A 1
H31B H 0.5003 0.6830 0.2799 0.037 Uiso 0.775(5) 1 calc PR A 1
C29A C 0.3839(5) 0.6436(2) 0.2291(2) 0.0261(14) Uani 0.775(5) 1 d PDU A 1
H29C H 0.3654 0.6675 0.2022 0.031 Uiso 0.775(5) 1 calc PR A 1
H29D H 0.4470 0.6181 0.2250 0.031 Uiso 0.775(5) 1 calc PR A 1
S1A S 0.0060(2) 0.52622(10) 0.17671(9) 0.0255(5) Uani 0.775(5) 1 d PDU A 1
C17A C 0.0682(7) 0.5647(5) 0.13968(18) 0.0247(19) Uani 0.775(5) 1 d PDU A 1
C18A C 0.1690(6) 0.5930(4) 0.1613(2) 0.0244(16) Uani 0.775(5) 1 d PDU A 1
H18A H 0.2141 0.6159 0.1455 0.029 Uiso 0.775(5) 1 calc PR A 1
C19A C 0.1943(4) 0.5843(2) 0.20610(17) 0.0216(11) Uani 0.775(5) 1 d PDU A 1
C20A C 0.1205(4) 0.54155(17) 0.22442(14) 0.0220(9) Uani 0.775(5) 1 d PDU A 1
C30A C 0.1901(6) 0.4883(3) 0.2354(3) 0.0250(17) Uani 0.775(5) 1 d PDU A 1
H30A H 0.2258 0.4778 0.2095 0.038 Uiso 0.775(5) 1 calc PR A 1
H30B H 0.1385 0.4588 0.2420 0.038 Uiso 0.775(5) 1 calc PR A 1
H30C H 0.2504 0.4944 0.2617 0.038 Uiso 0.775(5) 1 calc PR A 1
S1B S 0.00152(16) 0.51746(10) 0.29663(5) 0.0275(4) Uani 0.775(5) 1 d PDU A 1
C17B C 0.0919(6) 0.5289(3) 0.34691(19) 0.0285(15) Uani 0.775(5) 1 d PDU A 1
C18B C 0.1835(6) 0.5661(2) 0.3418(2) 0.0263(14) Uani 0.775(5) 1 d PDU A 1
H18B H 0.2405 0.5775 0.3663 0.032 Uiso 0.775(5) 1 calc PR A 1
C19B C 0.1820(4) 0.5835(2) 0.29925(15) 0.0235(10) Uani 0.775(5) 1 d PDU A 1
C20B C 0.0768(4) 0.56657(17) 0.26563(14) 0.0234(9) Uani 0.775(5) 1 d PDU A 1
C30B C -0.0030(7) 0.6162(3) 0.2540(3) 0.0280(18) Uani 0.775(5) 1 d PDU A 1
H30D H -0.0243 0.6313 0.2816 0.042 Uiso 0.775(5) 1 calc PR A 1
H30E H -0.0729 0.6046 0.2335 0.042 Uiso 0.775(5) 1 calc PR A 1
H30F H 0.0370 0.6445 0.2393 0.042 Uiso 0.775(5) 1 calc PR A 1
C21B C 0.0630(7) 0.4425(4) 0.4660(3) 0.0316(14) Uani 0.775(5) 1 d PDU A 1
C22B C -0.0153(10) 0.4314(4) 0.4264(4) 0.0315(14) Uani 0.775(5) 1 d PDU A 1
H22B H -0.0730 0.4039 0.4262 0.038 Uiso 0.775(5) 1 calc PR A 1
C23B C -0.0080(9) 0.4605(3) 0.3882(3) 0.0279(15) Uani 0.775(5) 1 d PDU A 1
H23B H -0.0623 0.4534 0.3617 0.033 Uiso 0.775(5) 1 calc PR A 1
C24B C 0.0779(9) 0.5009(4) 0.3870(3) 0.0271(12) Uani 0.775(5) 1 d PDU A 1
C25B C 0.1538(9) 0.5122(5) 0.4281(3) 0.0325(14) Uani 0.775(5) 1 d PDU A 1
H25B H 0.2108 0.5401 0.4287 0.039 Uiso 0.775(5) 1 calc PR A 1
C26B C 0.1466(7) 0.4840(5) 0.4660(3) 0.0354(17) Uani 0.775(5) 1 d PDU A 1
H26B H 0.1983 0.4923 0.4930 0.042 Uiso 0.775(5) 1 calc PR A 1
O5B O 0.0667(6) 0.4144(3) 0.5045(3) 0.0391(16) Uani 0.775(5) 1 d PDU A 1
C27B C -0.0059(12) 0.3668(5) 0.5045(5) 0.054(3) Uani 0.775(5) 1 d PDU A 1
H27A H -0.0867 0.3785 0.5016 0.081 Uiso 0.775(5) 1 calc PR A 1
H27B H 0.0163 0.3465 0.5328 0.081 Uiso 0.775(5) 1 calc PR A 1
H27C H 0.0030 0.3429 0.4790 0.081 Uiso 0.775(5) 1 calc PR A 1
C28C C 0.2686(17) 0.6158(9) 0.2404(7) 0.024(2) Uani 0.225(5) 1 d PDU A 2
C28D C 0.2860(16) 0.5996(7) 0.2840(8) 0.025(2) Uani 0.225(5) 1 d PDU A 2
C29D C 0.3923(17) 0.6253(8) 0.3109(6) 0.028(3) Uani 0.225(5) 1 d PDU A 2
H29E H 0.4515 0.5970 0.3215 0.033 Uiso 0.225(5) 1 calc PR A 2
H29F H 0.3734 0.6454 0.3374 0.033 Uiso 0.225(5) 1 calc PR A 2
C31C C 0.434(2) 0.6645(9) 0.2778(7) 0.032(3) Uani 0.225(5) 1 d PDU A 2
H31C H 0.5164 0.6580 0.2769 0.039 Uiso 0.225(5) 1 calc PR A 2
H31D H 0.4243 0.7032 0.2871 0.039 Uiso 0.225(5) 1 calc PR A 2
C29C C 0.362(2) 0.6543(10) 0.2314(7) 0.029(3) Uani 0.225(5) 1 d PDU A 2
H29G H 0.3285 0.6891 0.2179 0.034 Uiso 0.225(5) 1 calc PR A 2
H29H H 0.4091 0.6372 0.2109 0.034 Uiso 0.225(5) 1 calc PR A 2
S1C S -0.0204(7) 0.5417(4) 0.1808(3) 0.0281(16) Uani 0.225(5) 1 d PDU A 2
C17C C 0.052(3) 0.569(2) 0.1415(4) 0.026(3) Uani 0.225(5) 1 d PDU A 2
C18C C 0.151(2) 0.5996(15) 0.1633(7) 0.025(3) Uani 0.225(5) 1 d PDU A 2
H18C H 0.1987 0.6199 0.1467 0.030 Uiso 0.225(5) 1 calc PR A 2
C19C C 0.1710(13) 0.5974(7) 0.2084(5) 0.022(2) Uani 0.225(5) 1 d PDU A 2
C20C C 0.0736(10) 0.5714(5) 0.2297(4) 0.022(2) Uani 0.225(5) 1 d PDU A 2
C30C C 0.007(2) 0.6177(9) 0.2477(9) 0.023(5) Uani 0.225(5) 1 d PDU A 2
H30G H 0.0511 0.6318 0.2760 0.035 Uiso 0.225(5) 1 calc PR A 2
H30H H -0.0678 0.6036 0.2534 0.035 Uiso 0.225(5) 1 calc PR A 2
H30I H -0.0067 0.6475 0.2255 0.035 Uiso 0.225(5) 1 calc PR A 2
S1D S 0.0310(6) 0.4943(3) 0.29624(19) 0.0299(14) Uani 0.225(5) 1 d PDU A 2
C17D C 0.101(2) 0.5158(10) 0.3478(5) 0.026(3) Uani 0.225(5) 1 d PDU A 2
C18D C 0.196(2) 0.5512(9) 0.3435(6) 0.026(3) Uani 0.225(5) 1 d PDU A 2
H18D H 0.2457 0.5660 0.3689 0.031 Uiso 0.225(5) 1 calc PR A 2
C19D C 0.2099(12) 0.5619(6) 0.3012(4) 0.024(2) Uani 0.225(5) 1 d PDU A 2
C20D C 0.1303(10) 0.5296(5) 0.2649(4) 0.023(2) Uani 0.225(5) 1 d PDU A 2
C30D C 0.2012(19) 0.4849(8) 0.2465(8) 0.025(6) Uani 0.225(5) 1 d PDU A 2
H30J H 0.1745 0.4808 0.2139 0.037 Uiso 0.225(5) 1 calc PR A 2
H30K H 0.1915 0.4499 0.2616 0.037 Uiso 0.225(5) 1 calc PR A 2
H30L H 0.2829 0.4954 0.2520 0.037 Uiso 0.225(5) 1 calc PR A 2
C21D C 0.044(3) 0.4408(13) 0.4686(10) 0.034(3) Uani 0.225(5) 1 d PDU A 2
C22D C -0.019(3) 0.4247(14) 0.4265(12) 0.031(3) Uani 0.225(5) 1 d PDU A 2
H22D H -0.0751 0.3963 0.4248 0.037 Uiso 0.225(5) 1 calc PR A 2
C23D C 0.001(3) 0.4502(14) 0.3885(11) 0.029(3) Uani 0.225(5) 1 d PDU A 2
H23D H -0.0417 0.4391 0.3602 0.034 Uiso 0.225(5) 1 calc PR A 2
C24D C 0.084(3) 0.4927(13) 0.3898(9) 0.028(2) Uani 0.225(5) 1 d PDU A 2
C25D C 0.146(3) 0.5080(17) 0.4326(12) 0.032(3) Uani 0.225(5) 1 d PDU A 2
H25D H 0.2030 0.5362 0.4345 0.039 Uiso 0.225(5) 1 calc PR A 2
C26D C 0.127(3) 0.4830(17) 0.4705(10) 0.033(3) Uani 0.225(5) 1 d PDU A 2
H26D H 0.1689 0.4940 0.4988 0.040 Uiso 0.225(5) 1 calc PR A 2
O5D O 0.039(2) 0.4207(13) 0.5093(10) 0.037(3) Uani 0.225(5) 1 d PDU A 2
C27D C -0.030(4) 0.3723(17) 0.5126(17) 0.040(6) Uani 0.225(5) 1 d PDU A 2
H27D H -0.1115 0.3814 0.5037 0.059 Uiso 0.225(5) 1 calc PR A 2
H27E H -0.0156 0.3588 0.5437 0.059 Uiso 0.225(5) 1 calc PR A 2
H27F H -0.0084 0.3437 0.4925 0.059 Uiso 0.225(5) 1 calc PR A 2
Al1A Al 0.0908(3) 0.13249(17) 0.63102(13) 0.0206(8) Uani 0.787(2) 1 d PDU B 5
O1A O 0.0827(5) 0.06188(17) 0.6365(2) 0.0316(11) Uani 0.787(2) 1 d PDU B 5
C1A C 0.0426(4) 0.0184(2) 0.65690(17) 0.0351(11) Uani 0.787(2) 1 d PDU B 5
C2A C -0.0782(6) 0.0020(3) 0.6323(2) 0.0557(16) Uani 0.787(2) 1 d PDU B 5
C3A C 0.0373(6) 0.0309(3) 0.7068(2) 0.0473(14) Uani 0.787(2) 1 d PDU B 5
C4A C 0.1275(6) -0.0304(2) 0.6546(2) 0.0587(16) Uani 0.787(2) 1 d PDU B 5
F1A F -0.1277(4) -0.03517(18) 0.65581(18) 0.0760(13) Uani 0.787(2) 1 d PDU B 5
F2A F -0.1475(4) 0.0455(2) 0.62622(18) 0.0704(14) Uani 0.787(2) 1 d PDU B 5
F3A F -0.0723(5) -0.0195(2) 0.59246(15) 0.0998(18) Uani 0.787(2) 1 d PDU B 5
F4A F 0.0291(5) -0.01351(16) 0.73175(14) 0.0662(12) Uani 0.787(2) 1 d PDU B 5
F5A F 0.1285(4) 0.0598(2) 0.72587(13) 0.0745(12) Uani 0.787(2) 1 d PDU B 5
F6A F -0.0546(4) 0.06187(18) 0.71026(17) 0.0571(12) Uani 0.787(2) 1 d PDU B 5
F7A F 0.0852(7) -0.0783(2) 0.6654(3) 0.083(2) Uani 0.787(2) 1 d PDU B 5
F8A F 0.1596(6) -0.03434(18) 0.6158(2) 0.0917(18) Uani 0.787(2) 1 d PDU B 5
F9A F 0.2244(4) -0.0226(2) 0.6853(3) 0.102(2) Uani 0.787(2) 1 d PDU B 5
O2A O 0.2069(3) 0.15825(17) 0.66804(12) 0.0259(8) Uani 0.787(2) 1 d PDU B 5
C5A C 0.3221(4) 0.16654(19) 0.67693(16) 0.0265(10) Uani 0.787(2) 1 d PDU B 5
C6A C 0.3880(5) 0.1114(2) 0.67787(18) 0.0333(12) Uani 0.787(2) 1 d PDU B 5
C7A C 0.3509(4) 0.1941(2) 0.72411(16) 0.0340(11) Uani 0.787(2) 1 d PDU B 5
C8A C 0.3629(4) 0.20401(19) 0.64111(15) 0.0283(10) Uani 0.787(2) 1 d PDU B 5
F10A F 0.4995(2) 0.11701(14) 0.67678(13) 0.0414(8) Uani 0.787(2) 1 d PDU B 5
F11A F 0.3427(6) 0.0798(3) 0.64255(17) 0.0354(13) Uani 0.787(2) 1 d PDU B 5
F12A F 0.3793(3) 0.08225(16) 0.71526(12) 0.0442(9) Uani 0.787(2) 1 d PDU B 5
F13A F 0.4623(3) 0.19232(16) 0.74098(11) 0.0509(9) Uani 0.787(2) 1 d PDU B 5
F14A F 0.2936(3) 0.16950(15) 0.75322(10) 0.0463(8) Uani 0.787(2) 1 d PDU B 5
F15A F 0.3197(3) 0.24681(15) 0.72183(14) 0.0411(9) Uani 0.787(2) 1 d PDU B 5
F16A F 0.4656(3) 0.22695(14) 0.65558(11) 0.0447(8) Uani 0.787(2) 1 d PDU B 5
F17A F 0.2874(3) 0.24439(12) 0.62913(11) 0.0395(7) Uani 0.787(2) 1 d PDU B 5
F18A F 0.3713(3) 0.17587(12) 0.60417(9) 0.0342(6) Uani 0.787(2) 1 d PDU B 5
O3A O -0.0331(3) 0.1619(2) 0.64404(16) 0.0303(10) Uani 0.787(2) 1 d PDU B 5
C9A C -0.0838(4) 0.2079(2) 0.65734(18) 0.0371(11) Uani 0.787(2) 1 d PDU B 5
C10A C -0.2125(5) 0.1930(3) 0.6566(2) 0.0576(16) Uani 0.787(2) 1 d PDU B 5
C11A C -0.0739(6) 0.2563(3) 0.6254(2) 0.0517(15) Uani 0.787(2) 1 d PDU B 5
C12A C -0.0280(5) 0.2241(2) 0.7059(2) 0.0459(14) Uani 0.787(2) 1 d PDU B 5
F19A F -0.2771(4) 0.2375(2) 0.6595(2) 0.0823(17) Uani 0.787(2) 1 d PDU B 5
F20A F -0.2542(4) 0.1670(2) 0.6179(2) 0.0785(18) Uani 0.787(2) 1 d PDU B 5
F21A F -0.2232(5) 0.1595(2) 0.6904(2) 0.0785(17) Uani 0.787(2) 1 d PDU B 5
F22A F -0.0977(8) 0.3054(2) 0.6433(3) 0.0603(19) Uani 0.787(2) 1 d PDU B 5
F23A F 0.0341(5) 0.2611(2) 0.61629(16) 0.0562(13) Uani 0.787(2) 1 d PDU B 5
F24A F -0.1447(5) 0.2503(3) 0.58613(18) 0.080(2) Uani 0.787(2) 1 d PDU B 5
F25A F -0.0977(4) 0.25577(17) 0.72625(14) 0.0546(10) Uani 0.787(2) 1 d PDU B 5
F26A F -0.0004(5) 0.18033(15) 0.73125(12) 0.0624(11) Uani 0.787(2) 1 d PDU B 5
F27A F 0.0681(3) 0.25380(17) 0.70499(15) 0.0515(10) Uani 0.787(2) 1 d PDU B 5
O4A O 0.1081(3) 0.14794(17) 0.57683(11) 0.0282(8) Uani 0.787(2) 1 d PDU B 5
C13A C 0.0801(4) 0.1342(2) 0.53247(16) 0.0328(10) Uani 0.787(2) 1 d PDU B 5
C14A C 0.1387(5) 0.0794(2) 0.5234(2) 0.0430(13) Uani 0.787(2) 1 d PDU B 5
C15A C 0.1266(5) 0.1802(2) 0.50516(17) 0.0428(12) Uani 0.787(2) 1 d PDU B 5
C16A C -0.0519(5) 0.1290(3) 0.51799(19) 0.0484(14) Uani 0.787(2) 1 d PDU B 5
F28A F 0.1483(5) 0.0733(2) 0.48010(16) 0.0647(16) Uani 0.787(2) 1 d PDU B 5
F29A F 0.2429(4) 0.0755(2) 0.54799(15) 0.0508(12) Uani 0.787(2) 1 d PDU B 5
F30A F 0.0794(4) 0.03590(17) 0.53412(16) 0.0589(12) Uani 0.787(2) 1 d PDU B 5
F31A F 0.0818(4) 0.17815(19) 0.46127(11) 0.0638(11) Uani 0.787(2) 1 d PDU B 5
F32A F 0.1034(4) 0.22940(15) 0.51986(13) 0.0575(10) Uani 0.787(2) 1 d PDU B 5
F33A F 0.2415(3) 0.17620(17) 0.50856(13) 0.0525(9) Uani 0.787(2) 1 d PDU B 5
F34A F -0.0807(3) 0.1045(2) 0.47815(12) 0.0679(12) Uani 0.787(2) 1 d PDU B 5
F35A F -0.0980(3) 0.10090(18) 0.54775(12) 0.0585(10) Uani 0.787(2) 1 d PDU B 5
F36A F -0.1014(3) 0.1781(2) 0.51498(14) 0.0688(12) Uani 0.787(2) 1 d PDU B 5
Al1B Al 0.0866(13) 0.1333(7) 0.6292(5) 0.028(3) Uani 0.213(2) 1 d PDU B 6
O1B O 0.0847(16) 0.0635(5) 0.6391(7) 0.032(3) Uani 0.213(2) 1 d PDU B 6
C1B C 0.0290(10) 0.0181(6) 0.6506(4) 0.043(2) Uani 0.213(2) 1 d PDU B 6
C2B C -0.0957(12) 0.0174(6) 0.6244(5) 0.058(3) Uani 0.213(2) 1 d PDU B 6
C3B C 0.0269(12) 0.0185(6) 0.7014(4) 0.048(3) Uani 0.213(2) 1 d PDU B 6
C4B C 0.0950(12) -0.0330(5) 0.6378(5) 0.046(3) Uani 0.213(2) 1 d PDU B 6
F1B F -0.1413(12) -0.0330(6) 0.6213(5) 0.073(4) Uani 0.213(2) 1 d PDU B 6
F2B F -0.1001(12) 0.0367(6) 0.5834(4) 0.070(4) Uani 0.213(2) 1 d PDU B 6
F3B F -0.1636(13) 0.0466(7) 0.6476(5) 0.064(4) Uani 0.213(2) 1 d PDU B 6
F4B F -0.0501(12) -0.0168(5) 0.7125(4) 0.050(3) Uani 0.213(2) 1 d PDU B 6
F5B F 0.0038(13) 0.0692(5) 0.7150(5) 0.047(3) Uani 0.213(2) 1 d PDU B 6
F6B F 0.1299(10) 0.0063(6) 0.7251(4) 0.055(3) Uani 0.213(2) 1 d PDU B 6
F7B F 0.067(2) -0.0781(7) 0.6580(9) 0.074(6) Uani 0.213(2) 1 d PDU B 6
F8B F 0.2086(10) -0.0251(5) 0.6488(5) 0.044(3) Uani 0.213(2) 1 d PDU B 6
F9B F 0.0706(14) -0.0425(6) 0.5943(4) 0.057(4) Uani 0.213(2) 1 d PDU B 6
O2B O 0.2208(9) 0.1600(6) 0.6507(4) 0.028(3) Uani 0.213(2) 1 d PDU B 6
C5B C 0.3201(10) 0.1605(5) 0.6811(4) 0.032(2) Uani 0.213(2) 1 d PDU B 6
C6B C 0.3726(12) 0.1020(5) 0.6857(5) 0.037(3) Uani 0.213(2) 1 d PDU B 6
C7B C 0.2932(11) 0.1792(5) 0.7276(4) 0.042(3) Uani 0.213(2) 1 d PDU B 6
C8B C 0.4082(10) 0.2001(5) 0.6656(4) 0.043(3) Uani 0.213(2) 1 d PDU B 6
F10B F 0.4855(9) 0.1028(6) 0.7032(5) 0.058(3) Uani 0.213(2) 1 d PDU B 6
F11B F 0.364(2) 0.0773(10) 0.6451(6) 0.043(6) Uani 0.213(2) 1 d PDU B 6
F12B F 0.3180(13) 0.0692(5) 0.7114(5) 0.055(4) Uani 0.213(2) 1 d PDU B 6
F13B F 0.3757(12) 0.1649(6) 0.7604(4) 0.071(4) Uani 0.213(2) 1 d PDU B 6
F14B F 0.1958(10) 0.1542(6) 0.7348(4) 0.066(4) Uani 0.213(2) 1 d PDU B 6
F15B F 0.2746(13) 0.2327(5) 0.7282(5) 0.054(4) Uani 0.213(2) 1 d PDU B 6
F16B F 0.4951(10) 0.2120(6) 0.6986(5) 0.069(4) Uani 0.213(2) 1 d PDU B 6
F17B F 0.3584(12) 0.2469(4) 0.6498(5) 0.055(3) Uani 0.213(2) 1 d PDU B 6
F18B F 0.4541(10) 0.1764(5) 0.6325(4) 0.056(3) Uani 0.213(2) 1 d PDU B 6
O3B O -0.0187(12) 0.1647(7) 0.6535(6) 0.039(3) Uani 0.213(2) 1 d PDU B 6
C9B C -0.0905(11) 0.2065(6) 0.6568(4) 0.044(2) Uani 0.213(2) 1 d PDU B 6
C10B C -0.2164(11) 0.1910(6) 0.6382(5) 0.054(3) Uani 0.213(2) 1 d PDU B 6
C11B C -0.0592(15) 0.2572(7) 0.6295(6) 0.051(3) Uani 0.213(2) 1 d PDU B 6
C12B C -0.0757(12) 0.2239(6) 0.7072(5) 0.050(3) Uani 0.213(2) 1 d PDU B 6
F19B F -0.2826(12) 0.2360(6) 0.6299(6) 0.070(4) Uani 0.213(2) 1 d PDU B 6
F20B F -0.2225(14) 0.1640(8) 0.5987(5) 0.068(5) Uani 0.213(2) 1 d PDU B 6
F21B F -0.2591(14) 0.1580(7) 0.6664(6) 0.067(4) Uani 0.213(2) 1 d PDU B 6
F22B F -0.110(3) 0.3026(8) 0.6426(11) 0.064(6) Uani 0.213(2) 1 d PDU B 6
F23B F 0.0540(13) 0.2638(8) 0.6369(6) 0.052(4) Uani 0.213(2) 1 d PDU B 6
F24B F -0.0975(16) 0.2501(10) 0.5855(6) 0.065(5) Uani 0.213(2) 1 d PDU B 6
F25B F -0.1590(13) 0.2587(6) 0.7132(5) 0.069(5) Uani 0.213(2) 1 d PDU B 6
F26B F -0.0772(12) 0.1800(5) 0.7331(4) 0.058(3) Uani 0.213(2) 1 d PDU B 6
F27B F 0.0273(11) 0.2487(7) 0.7199(5) 0.056(4) Uani 0.213(2) 1 d PDU B 6
O4B O 0.0582(11) 0.1450(6) 0.5720(3) 0.031(3) Uani 0.213(2) 1 d PDU B 6
C13B C 0.0916(10) 0.1434(5) 0.5312(4) 0.039(2) Uani 0.213(2) 1 d PDU B 6
C14B C 0.1349(13) 0.0849(5) 0.5229(5) 0.045(3) Uani 0.213(2) 1 d PDU B 6
C15B C 0.1893(11) 0.1848(5) 0.5291(5) 0.052(3) Uani 0.213(2) 1 d PDU B 6
C16B C -0.0139(11) 0.1575(6) 0.4949(4) 0.056(3) Uani 0.213(2) 1 d PDU B 6
F28B F 0.1926(13) 0.0833(8) 0.4887(5) 0.050(4) Uani 0.213(2) 1 d PDU B 6
F29B F 0.2059(12) 0.0670(7) 0.5595(4) 0.043(4) Uani 0.213(2) 1 d PDU B 6
F30B F 0.0481(13) 0.0496(6) 0.5149(6) 0.061(4) Uani 0.213(2) 1 d PDU B 6
F31B F 0.2043(15) 0.1944(7) 0.4868(4) 0.077(4) Uani 0.213(2) 1 d PDU B 6
F32B F 0.1703(13) 0.2329(5) 0.5475(5) 0.069(4) Uani 0.213(2) 1 d PDU B 6
F33B F 0.2899(9) 0.1655(6) 0.5510(5) 0.066(4) Uani 0.213(2) 1 d PDU B 6
F34B F 0.0010(14) 0.1417(7) 0.4552(4) 0.081(4) Uani 0.213(2) 1 d PDU B 6
F35B F -0.1083(11) 0.1326(8) 0.5045(6) 0.076(4) Uani 0.213(2) 1 d PDU B 6
F36B F -0.0329(13) 0.2116(5) 0.4959(5) 0.084(4) Uani 0.213(2) 1 d PDU B 6
Al1C Al 0.9943(5) 0.8298(2) 0.0913(2) 0.0239(9) Uani 0.6727(16) 1 d PDU C 3
O1C O 0.9979(3) 0.89667(15) 0.11099(13) 0.0251(8) Uani 0.6727(16) 1 d PDU C 3
C1C C 0.9339(5) 0.9407(2) 0.11927(19) 0.0285(12) Uani 0.6727(16) 1 d PDU C 3
C2C C 0.8628(5) 0.9282(2) 0.15693(18) 0.0338(12) Uani 0.6727(16) 1 d PDU C 3
C3C C 1.0173(5) 0.9891(2) 0.1345(2) 0.0403(13) Uani 0.6727(16) 1 d PDU C 3
C4C C 0.8516(5) 0.9588(2) 0.07602(18) 0.0324(12) Uani 0.6727(16) 1 d PDU C 3
F1C F 0.8272(4) 0.97341(17) 0.17541(13) 0.0483(10) Uani 0.6727(16) 1 d PDU C 3
F2C F 0.9234(4) 0.89880(17) 0.18951(12) 0.0449(9) Uani 0.6727(16) 1 d PDU C 3
F3C F 0.7680(3) 0.89907(15) 0.14060(12) 0.0380(8) Uani 0.6727(16) 1 d PDU C 3
F4C F 0.9647(4) 1.03772(15) 0.13137(16) 0.0560(11) Uani 0.6727(16) 1 d PDU C 3
F5C F 1.1015(3) 0.99108(18) 0.10964(15) 0.0502(10) Uani 0.6727(16) 1 d PDU C 3
F6C F 1.0701(5) 0.9827(3) 0.1774(2) 0.0537(16) Uani 0.6727(16) 1 d PDU C 3
F7C F 0.7702(4) 0.99409(17) 0.08429(14) 0.0406(9) Uani 0.6727(16) 1 d PDU C 3
F8C F 0.7965(3) 0.91499(14) 0.05585(11) 0.0348(8) Uani 0.6727(16) 1 d PDU C 3
F9C F 0.9072(6) 0.9823(3) 0.0466(2) 0.0452(16) Uani 0.6727(16) 1 d PDU C 3
O2C O 1.1324(4) 0.80373(19) 0.10633(15) 0.0291(10) Uani 0.6727(16) 1 d PDU C 3
C5C C 1.2298(5) 0.8043(2) 0.13773(19) 0.0275(12) Uani 0.6727(16) 1 d PDU C 3
C6C C 1.3160(5) 0.7632(2) 0.12179(19) 0.0361(12) Uani 0.6727(16) 1 d PDU C 3
C7C C 1.2023(5) 0.7860(2) 0.18392(18) 0.0345(12) Uani 0.6727(16) 1 d PDU C 3
C8C C 1.2853(5) 0.8628(2) 0.1421(2) 0.0394(14) Uani 0.6727(16) 1 d PDU C 3
F10C F 1.4037(3) 0.75076(18) 0.15443(14) 0.0466(10) Uani 0.6727(16) 1 d PDU C 3
F11C F 1.2622(4) 0.71637(19) 0.10732(16) 0.0470(11) Uani 0.6727(16) 1 d PDU C 3
F12C F 1.3586(4) 0.7840(2) 0.08731(16) 0.0509(12) Uani 0.6727(16) 1 d PDU C 3
F13C F 1.2885(3) 0.79672(19) 0.21781(13) 0.0469(10) Uani 0.6727(16) 1 d PDU C 3
F14C F 1.1087(3) 0.81179(16) 0.19246(11) 0.0402(9) Uani 0.6727(16) 1 d PDU C 3
F15C F 1.1825(5) 0.7328(2) 0.18556(16) 0.0426(12) Uani 0.6727(16) 1 d PDU C 3
F16C F 1.3984(4) 0.8609(2) 0.1595(2) 0.0547(15) Uani 0.6727(16) 1 d PDU C 3
F17C F 1.2748(3) 0.88672(17) 0.10222(15) 0.0479(10) Uani 0.6727(16) 1 d PDU C 3
F18C F 1.2347(3) 0.89508(15) 0.16878(14) 0.0496(10) Uani 0.6727(16) 1 d PDU C 3
O3C O 0.8919(3) 0.79470(15) 0.11441(14) 0.0285(8) Uani 0.6727(16) 1 d PDU C 3
C9C C 0.8239(5) 0.7501(2) 0.1148(2) 0.0359(12) Uani 0.6727(16) 1 d PDU C 3
C10C C 0.8537(8) 0.7206(4) 0.1600(3) 0.085(2) Uani 0.6727(16) 1 d PDU C 3
C11C C 0.6971(6) 0.7664(3) 0.1064(3) 0.068(2) Uani 0.6727(16) 1 d PDU C 3
C12C C 0.8429(7) 0.7091(3) 0.0763(3) 0.078(2) Uani 0.6727(16) 1 d PDU C 3
F19C F 0.7652(7) 0.6884(3) 0.1679(2) 0.133(3) Uani 0.6727(16) 1 d PDU C 3
F20C F 0.8681(7) 0.7536(3) 0.19320(17) 0.123(3) Uani 0.6727(16) 1 d PDU C 3
F21C F 0.9526(6) 0.6914(4) 0.1603(3) 0.138(4) Uani 0.6727(16) 1 d PDU C 3
F22C F 0.6272(4) 0.7237(2) 0.0943(2) 0.0804(17) Uani 0.6727(16) 1 d PDU C 3
F23C F 0.6760(5) 0.8035(3) 0.0744(3) 0.104(3) Uani 0.6727(16) 1 d PDU C 3
F24C F 0.6732(6) 0.7901(3) 0.1455(3) 0.115(3) Uani 0.6727(16) 1 d PDU C 3
F25C F 0.8034(6) 0.6588(2) 0.0866(3) 0.111(2) Uani 0.6727(16) 1 d PDU C 3
F26C F 0.9546(5) 0.7041(2) 0.0767(3) 0.117(3) Uani 0.6727(16) 1 d PDU C 3
F27C F 0.7817(7) 0.7304(3) 0.0371(2) 0.119(2) Uani 0.6727(16) 1 d PDU C 3
O4C O 0.9591(4) 0.82666(19) 0.03350(12) 0.0358(10) Uani 0.6727(16) 1 d PDU C 3
C13C C 0.9910(5) 0.8286(3) -0.0076(2) 0.0429(14) Uani 0.6727(16) 1 d PDU C 3
C14C C 0.8909(8) 0.8561(4) -0.0401(3) 0.071(2) Uani 0.6727(16) 1 d PDU C 3
C15C C 1.1013(7) 0.8632(3) -0.0063(3) 0.0671(19) Uani 0.6727(16) 1 d PDU C 3
C16C C 1.0116(8) 0.7699(4) -0.0241(3) 0.077(2) Uani 0.6727(16) 1 d PDU C 3
F28C F 0.8991(6) 0.8452(3) -0.08350(14) 0.100(2) Uani 0.6727(16) 1 d PDU C 3
F29C F 0.7890(4) 0.8356(3) -0.03311(16) 0.0790(16) Uani 0.6727(16) 1 d PDU C 3
F30C F 0.8935(9) 0.9113(3) -0.0332(4) 0.084(3) Uani 0.6727(16) 1 d PDU C 3
F31C F 1.1108(7) 0.8824(3) -0.0480(2) 0.085(2) Uani 0.6727(16) 1 d PDU C 3
F32C F 1.0986(4) 0.90831(19) 0.01903(15) 0.0637(12) Uani 0.6727(16) 1 d PDU C 3
F33C F 1.1958(4) 0.8316(3) 0.00970(17) 0.0855(18) Uani 0.6727(16) 1 d PDU C 3
F34C F 1.0714(7) 0.7721(3) -0.0581(2) 0.104(2) Uani 0.6727(16) 1 d PDU C 3
F35C F 1.0750(7) 0.7412(3) 0.0097(2) 0.088(2) Uani 0.6727(16) 1 d PDU C 3
F36C F 0.9087(7) 0.7450(3) -0.0372(2) 0.106(2) Uani 0.6727(16) 1 d PDU C 3
Al1D Al 0.9983(11) 0.8305(5) 0.0833(4) 0.024(2) Uani 0.3273(16) 1 d PDU C 4
O1D O 0.9407(7) 0.8926(3) 0.0958(3) 0.0332(17) Uani 0.3273(16) 1 d PDU C 4
C1D C 0.9591(8) 0.9445(4) 0.1110(3) 0.035(2) Uani 0.3273(16) 1 d PDU C 4
C2D C 0.8437(8) 0.9731(4) 0.1139(3) 0.047(2) Uani 0.3273(16) 1 d PDU C 4
C3D C 1.0380(9) 0.9456(4) 0.1571(3) 0.047(2) Uani 0.3273(16) 1 d PDU C 4
C4D C 1.0188(9) 0.9780(4) 0.0767(3) 0.045(3) Uani 0.3273(16) 1 d PDU C 4
F1D F 0.8539(8) 1.0270(3) 0.1177(4) 0.069(3) Uani 0.3273(16) 1 d PDU C 4
F2D F 0.7659(8) 0.9621(5) 0.0779(3) 0.062(2) Uani 0.3273(16) 1 d PDU C 4
F3D F 0.8024(9) 0.9538(5) 0.1496(4) 0.072(3) Uani 0.3273(16) 1 d PDU C 4
F4D F 1.0307(12) 0.9924(6) 0.1791(5) 0.063(4) Uani 0.3273(16) 1 d PDU C 4
F5D F 1.0120(10) 0.9048(4) 0.1835(3) 0.067(3) Uani 0.3273(16) 1 d PDU C 4
F6D F 1.1494(7) 0.9397(4) 0.1527(3) 0.064(2) Uani 0.3273(16) 1 d PDU C 4
F7D F 1.0674(8) 1.0234(3) 0.0956(3) 0.057(2) Uani 0.3273(16) 1 d PDU C 4
F8D F 1.1019(7) 0.9487(3) 0.0633(3) 0.052(2) Uani 0.3273(16) 1 d PDU C 4
F9D F 0.9425(11) 0.9909(6) 0.0409(4) 0.055(4) Uani 0.3273(16) 1 d PDU C 4
O2D O 1.1301(6) 0.8235(4) 0.1178(3) 0.030(2) Uani 0.3273(16) 1 d PDU C 4
C5D C 1.2344(9) 0.7986(4) 0.1242(3) 0.034(2) Uani 0.3273(16) 1 d PDU C 4
C6D C 1.2172(9) 0.7355(4) 0.1260(3) 0.044(2) Uani 0.3273(16) 1 d PDU C 4
C7D C 1.3058(8) 0.8187(4) 0.1689(3) 0.045(2) Uani 0.3273(16) 1 d PDU C 4
C8D C 1.2987(8) 0.8128(4) 0.0846(3) 0.043(2) Uani 0.3273(16) 1 d PDU C 4
F10D F 1.3109(8) 0.7075(4) 0.1213(3) 0.052(3) Uani 0.3273(16) 1 d PDU C 4
F11D F 1.1334(7) 0.7197(3) 0.0931(3) 0.051(2) Uani 0.3273(16) 1 d PDU C 4
F12D F 1.1855(10) 0.7224(5) 0.1656(3) 0.050(3) Uani 0.3273(16) 1 d PDU C 4
F13D F 1.3933(7) 0.7847(4) 0.1836(3) 0.063(2) Uani 0.3273(16) 1 d PDU C 4
F14D F 1.2412(8) 0.8215(5) 0.2009(3) 0.065(2) Uani 0.3273(16) 1 d PDU C 4
F15D F 1.3495(10) 0.8686(4) 0.1641(4) 0.058(3) Uani 0.3273(16) 1 d PDU C 4
F16D F 1.4116(7) 0.8038(5) 0.0959(4) 0.059(3) Uani 0.3273(16) 1 d PDU C 4
F17D F 1.2839(7) 0.8656(3) 0.0735(3) 0.053(2) Uani 0.3273(16) 1 d PDU C 4
F18D F 1.2628(7) 0.7815(4) 0.0486(3) 0.058(2) Uani 0.3273(16) 1 d PDU C 4
O3D O 0.9051(6) 0.7785(3) 0.0896(3) 0.0331(16) Uani 0.3273(16) 1 d PDU C 4
C9D C 0.8251(8) 0.7546(4) 0.1122(3) 0.047(2) Uani 0.3273(16) 1 d PDU C 4
C10D C 0.8521(10) 0.7680(5) 0.1620(4) 0.062(3) Uani 0.3273(16) 1 d PDU C 4
C11D C 0.7060(9) 0.7744(5) 0.0905(4) 0.061(3) Uani 0.3273(16) 1 d PDU C 4
C12D C 0.8370(10) 0.6922(4) 0.1054(4) 0.054(3) Uani 0.3273(16) 1 d PDU C 4
F19D F 0.7946(10) 0.7346(5) 0.1848(4) 0.079(3) Uani 0.3273(16) 1 d PDU C 4
F20D F 0.9646(7) 0.7625(5) 0.1780(3) 0.078(3) Uani 0.3273(16) 1 d PDU C 4
F21D F 0.8211(9) 0.8180(4) 0.1712(4) 0.088(4) Uani 0.3273(16) 1 d PDU C 4
F22D F 0.6257(8) 0.7652(6) 0.1167(4) 0.090(3) Uani 0.3273(16) 1 d PDU C 4
F23D F 0.7077(10) 0.8307(4) 0.0865(5) 0.082(3) Uani 0.3273(16) 1 d PDU C 4
F24D F 0.6733(9) 0.7568(5) 0.0502(3) 0.078(3) Uani 0.3273(16) 1 d PDU C 4
F25D F 0.7395(10) 0.6669(4) 0.1163(4) 0.084(3) Uani 0.3273(16) 1 d PDU C 4
F26D F 0.8384(9) 0.6805(4) 0.0615(3) 0.059(2) Uani 0.3273(16) 1 d PDU C 4
F27D F 0.9283(11) 0.6736(5) 0.1320(4) 0.090(4) Uani 0.3273(16) 1 d PDU C 4
O4D O 1.0221(8) 0.8293(4) 0.0280(2) 0.0347(18) Uani 0.3273(16) 1 d PDU C 4
C13D C 0.9827(8) 0.8227(4) -0.0163(3) 0.052(2) Uani 0.3273(16) 1 d PDU C 4
C14D C 0.8773(10) 0.8611(5) -0.0301(4) 0.063(3) Uani 0.3273(16) 1 d PDU C 4
C15D C 1.0794(9) 0.8397(5) -0.0431(3) 0.056(3) Uani 0.3273(16) 1 d PDU C 4
C16D C 0.9490(10) 0.7623(5) -0.0269(4) 0.060(3) Uani 0.3273(16) 1 d PDU C 4
F28D F 0.8181(9) 0.8478(4) -0.0713(3) 0.064(2) Uani 0.3273(16) 1 d PDU C 4
F29D F 0.8051(7) 0.8575(5) -0.0003(3) 0.069(3) Uani 0.3273(16) 1 d PDU C 4
F30D F 0.9162(18) 0.9140(5) -0.0312(7) 0.076(5) Uani 0.3273(16) 1 d PDU C 4
F31D F 1.0356(8) 0.8489(4) -0.0868(2) 0.064(2) Uani 0.3273(16) 1 d PDU C 4
F32D F 1.1326(10) 0.8861(4) -0.0261(4) 0.064(3) Uani 0.3273(16) 1 d PDU C 4
F33D F 1.1570(8) 0.7989(4) -0.0420(3) 0.061(3) Uani 0.3273(16) 1 d PDU C 4
F34D F 0.9389(9) 0.7515(4) -0.0716(3) 0.066(2) Uani 0.3273(16) 1 d PDU C 4
F35D F 1.0290(10) 0.7276(4) -0.0056(4) 0.061(3) Uani 0.3273(16) 1 d PDU C 4
F36D F 0.8466(7) 0.7498(4) -0.0157(3) 0.054(2) Uani 0.3273(16) 1 d PDU C 4
C32 C 0.2533(5) 0.8648(2) 0.8408(2) 0.0683(16) Uani 1 1 d . . .
H32A H 0.2814 0.8276 0.8345 0.082 Uiso 1 1 calc R . .
H32B H 0.1863 0.8602 0.8564 0.082 Uiso 1 1 calc R . .
C21A C -0.0661(3) 0.56602(15) 0.00093(12) 0.0268(7) Uani 1 1 d . A .
C22A C -0.1289(3) 0.54080(16) 0.03088(13) 0.0297(8) Uani 1 1 d . . .
H22A H -0.2010 0.5238 0.0198 0.036 Uiso 1 1 calc R . .
C23A C -0.0868(3) 0.54057(15) 0.07609(13) 0.0277(8) Uani 1 1 d . A .
H23A H -0.1297 0.5233 0.0963 0.033 Uiso 1 1 calc R . .
C24A C 0.0197(3) 0.56572(14) 0.09287(12) 0.0253(7) Uani 1 1 d D . .
C25A C 0.0805(3) 0.59172(16) 0.06235(13) 0.0303(8) Uani 1 1 d . A .
H25A H 0.1519 0.6095 0.0733 0.036 Uiso 1 1 calc R . .
C26A C 0.0382(3) 0.59178(16) 0.01714(13) 0.0296(8) Uani 1 1 d . . .
H26A H 0.0802 0.6094 -0.0032 0.036 Uiso 1 1 calc R A .
C27A C -0.0574(4) 0.58952(19) -0.07526(13) 0.0378(9) Uani 1 1 d . A .
H27G H -0.0555 0.6294 -0.0699 0.057 Uiso 1 1 calc R . .
H27H H -0.0994 0.5819 -0.1056 0.057 Uiso 1 1 calc R . .
H27I H 0.0217 0.5756 -0.0726 0.057 Uiso 1 1 calc R . .
Cl1 Cl 0.20788(12) 0.89836(7) 0.78992(5) 0.0648(4) Uani 1 1 d . . .
Cl2 Cl 0.36304(15) 0.89976(6) 0.87659(5) 0.0696(4) Uani 1 1 d . . .
O5A O -0.1143(2) 0.56277(12) -0.04266(9) 0.0344(6) Uani 1 1 d . . .


_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
C28A C28B 1.356(7) . ?
C28A C19A 1.437(6) . ?
C28A C29A 1.502(7) . ?
C28B C19B 1.438(6) . ?
C28B C29B 1.505(6) . ?
C29B C31A 1.544(7) . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C31A C29A 1.535(7) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
S1A C17A 1.710(6) . ?
S1A C20A 1.831(5) . ?
C17A C18A 1.426(7) . ?
C17A C24A 1.427(7) . ?
C18A C19A 1.348(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.515(6) . ?
C20A C30A 1.534(7) . ?
C20A C20B 1.545(6) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
S1B C17B 1.717(6) . ?
S1B C20B 1.831(4) . ?
C17B C24B 1.418(7) . ?
C17B C18B 1.432(7) . ?
C18B C19B 1.345(7) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.515(6) . ?
C20B C30B 1.531(7) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C21B O5B 1.337(7) . ?
C21B C22B 1.403(7) . ?
C21B C26B 1.407(7) . ?
C22B C23B 1.364(7) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.413(7) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.423(7) . ?
C25B C26B 1.346(8) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
O5B C27B 1.437(8) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C28C C28D 1.350(17) . ?
C28C C19C 1.437(15) . ?
C28C C29C 1.498(15) . ?
C28D C19D 1.438(15) . ?
C28D C29D 1.504(15) . ?
C29D C31C 1.519(15) . ?
C29D H29E 0.9900 . ?
C29D H29F 0.9900 . ?
C31C C29C 1.523(16) . ?
C31C H31C 0.9900 . ?
C31C H31D 0.9900 . ?
C29C H29G 0.9900 . ?
C29C H29H 0.9900 . ?
S1C C17C 1.710(15) . ?
S1C C20C 1.831(12) . ?
C17C C18C 1.433(15) . ?
C17C C24A 1.449(13) . ?
C18C C19C 1.341(15) . ?
C18C H18C 0.9500 . ?
C19C C20C 1.537(13) . ?
C20C C30C 1.524(12) . ?
C20C C20D 1.535(12) . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
S1D C17D 1.710(15) . ?
S1D C20D 1.832(11) . ?
C17D C24D 1.428(16) . ?
C17D C18D 1.430(15) . ?
C18D C19D 1.334(15) . ?
C18D H18D 0.9500 . ?
C19D C20D 1.528(13) . ?
C20D C30D 1.529(12) . ?
C30D H30J 0.9800 . ?
C30D H30K 0.9800 . ?
C30D H30L 0.9800 . ?
C21D O5D 1.327(18) . ?
C21D C26D 1.405(15) . ?
C21D C22D 1.410(15) . ?
C22D C23D 1.355(16) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.414(15) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.420(14) . ?
C25D C26D 1.347(16) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
O5D C27D 1.439(18) . ?
C27D H27D 0.9800 . ?
C27D H27E 0.9800 . ?
C27D H27F 0.9800 . ?
Al1A O4A 1.718(5) . ?
Al1A O2A 1.725(5) . ?
Al1A O1A 1.726(5) . ?
Al1A O3A 1.726(4) . ?
O1A C1A 1.346(6) . ?
C1A C2A 1.537(8) . ?
C1A C3A 1.544(7) . ?
C1A C4A 1.558(7) . ?
C2A F3A 1.320(7) . ?
C2A F2A 1.326(8) . ?
C2A F1A 1.339(7) . ?
C3A F4A 1.325(7) . ?
C3A F5A 1.328(7) . ?
C3A F6A 1.334(7) . ?
C4A F8A 1.290(7) . ?
C4A F7A 1.325(7) . ?
C4A F9A 1.352(9) . ?
O2A C5A 1.349(5) . ?
C5A C6A 1.544(6) . ?
C5A C8A 1.547(6) . ?
C5A C7A 1.553(6) . ?
C6A F10A 1.324(6) . ?
C6A F11A 1.345(6) . ?
C6A F12A 1.348(6) . ?
C7A F13A 1.321(5) . ?
C7A F15A 1.330(6) . ?
C7A F14A 1.333(6) . ?
C8A F18A 1.323(5) . ?
C8A F17A 1.330(5) . ?
C8A F16A 1.334(5) . ?
O3A C9A 1.356(6) . ?
C9A C11A 1.535(8) . ?
C9A C12A 1.547(7) . ?
C9A C10A 1.552(7) . ?
C10A F21A 1.323(8) . ?
C10A F19A 1.331(7) . ?
C10A F20A 1.343(8) . ?
C11A F24A 1.332(7) . ?
C11A F23A 1.347(7) . ?
C11A F22A 1.358(7) . ?
C12A F26A 1.316(7) . ?
C12A F25A 1.344(6) . ?
C12A F27A 1.344(7) . ?
O4A C13A 1.361(6) . ?
C13A C15A 1.541(7) . ?
C13A C14A 1.542(7) . ?
C13A C16A 1.543(7) . ?
C14A F29A 1.323(7) . ?
C14A F28A 1.334(7) . ?
C14A F30A 1.335(7) . ?
C15A F32A 1.318(6) . ?
C15A F31A 1.337(6) . ?
C15A F33A 1.340(6) . ?
C16A F35A 1.314(7) . ?
C16A F36A 1.322(7) . ?
C16A F34A 1.330(7) . ?
Al1B O4B 1.719(13) . ?
Al1B O3B 1.719(13) . ?
Al1B O1B 1.720(13) . ?
Al1B O2B 1.727(13) . ?
O1B C1B 1.356(14) . ?
C1B C3B 1.534(14) . ?
C1B C2B 1.541(14) . ?
C1B C4B 1.547(13) . ?
C2B F2B 1.314(13) . ?
C2B F1B 1.331(13) . ?
C2B F3B 1.348(13) . ?
C3B F4B 1.328(13) . ?
C3B F6B 1.328(13) . ?
C3B F5B 1.338(13) . ?
C4B F9B 1.314(13) . ?
C4B F7B 1.321(13) . ?
C4B F8B 1.333(13) . ?
O2B C5B 1.355(13) . ?
C5B C8B 1.541(13) . ?
C5B C6B 1.545(13) . ?
C5B C7B 1.555(13) . ?
C6B F10B 1.342(13) . ?
C6B F12B 1.345(13) . ?
C6B F11B 1.348(13) . ?
C7B F13B 1.307(12) . ?
C7B F15B 1.319(12) . ?
C7B F14B 1.345(13) . ?
C8B F17B 1.328(12) . ?
C8B F16B 1.329(12) . ?
C8B F18B 1.339(12) . ?
O3B C9B 1.335(14) . ?
C9B C10B 1.537(14) . ?
C9B C11B 1.557(14) . ?
C9B C12B 1.557(14) . ?
C10B F21B 1.325(13) . ?
C10B F19B 1.341(13) . ?
C10B F20B 1.349(13) . ?
C11B F23B 1.321(13) . ?
C11B F24B 1.335(13) . ?
C11B F22B 1.344(14) . ?
C12B F26B 1.321(13) . ?
C12B F25B 1.328(13) . ?
C12B F27B 1.347(13) . ?
O4B C13B 1.351(13) . ?
C13B C15B 1.536(13) . ?
C13B C14B 1.542(13) . ?
C13B C16B 1.546(13) . ?
C14B F30B 1.324(13) . ?
C14B F28B 1.325(13) . ?
C14B F29B 1.335(13) . ?
C15B F32B 1.325(13) . ?
C15B F31B 1.334(13) . ?
C15B F33B 1.337(13) . ?
C16B F34B 1.296(13) . ?
C16B F36B 1.332(13) . ?
C16B F35B 1.337(13) . ?
Al1C O3C 1.715(7) . ?
Al1C O4C 1.719(7) . ?
Al1C O1C 1.727(7) . ?
Al1C O2C 1.729(7) . ?
O1C C1C 1.354(6) . ?
C1C C4C 1.547(7) . ?
C1C C2C 1.548(8) . ?
C1C C3C 1.548(8) . ?
C2C F2C 1.320(6) . ?
C2C F1C 1.329(6) . ?
C2C F3C 1.341(6) . ?
C3C F4C 1.329(6) . ?
C3C F5C 1.339(7) . ?
C3C F6C 1.341(8) . ?
C4C F9C 1.315(8) . ?
C4C F8C 1.336(6) . ?
C4C F7C 1.339(6) . ?
O2C C5C 1.355(7) . ?
C5C C7C 1.545(8) . ?
C5C C6C 1.554(7) . ?
C5C C8C 1.558(8) . ?
C6C F12C 1.326(6) . ?
C6C F10C 1.332(6) . ?
C6C F11C 1.337(7) . ?
C7C F15C 1.315(7) . ?
C7C F14C 1.328(6) . ?
C7C F13C 1.336(6) . ?
C8C F17C 1.319(7) . ?
C8C F18C 1.334(7) . ?
C8C F16C 1.345(7) . ?
O3C C9C 1.347(7) . ?
C9C C11C 1.520(9) . ?
C9C C10C 1.524(9) . ?
C9C C12C 1.572(10) . ?
C10C F20C 1.269(10) . ?
C10C F19C 1.355(9) . ?
C10C F21C 1.360(10) . ?
C11C F23C 1.312(9) . ?
C11C F22C 1.334(8) . ?
C11C F24C 1.381(10) . ?
C12C F26C 1.316(9) . ?
C12C F25C 1.362(9) . ?
C12C F27C 1.373(10) . ?
O4C C13C 1.354(7) . ?
C13C C15C 1.539(10) . ?
C13C C16C 1.541(9) . ?
C13C C14C 1.546(9) . ?
C14C F29C 1.346(9) . ?
C14C F28C 1.353(9) . ?
C14C F30C 1.355(9) . ?
C15C F32C 1.339(9) . ?
C15C F31C 1.361(8) . ?
C15C F33C 1.368(8) . ?
C16C F34C 1.338(9) . ?
C16C F35C 1.348(9) . ?
C16C F36C 1.350(10) . ?
Al1D O3D 1.704(12) . ?
Al1D O1D 1.719(12) . ?
Al1D O2D 1.721(12) . ?
Al1D O4D 1.733(11) . ?
O1D C1D 1.345(11) . ?
C1D C3D 1.532(12) . ?
C1D C2D 1.539(12) . ?
C1D C4D 1.567(12) . ?
C2D F1D 1.317(11) . ?
C2D F2D 1.321(11) . ?
C2D F3D 1.335(11) . ?
C3D F4D 1.328(11) . ?
C3D F5D 1.336(11) . ?
C3D F6D 1.345(11) . ?
C4D F9D 1.318(12) . ?
C4D F8D 1.325(11) . ?
C4D F7D 1.325(10) . ?
O2D C5D 1.351(11) . ?
C5D C7D 1.540(12) . ?
C5D C6D 1.548(12) . ?
C5D C8D 1.554(12) . ?
C6D F10D 1.321(11) . ?
C6D F11D 1.331(11) . ?
C6D F12D 1.345(11) . ?
C7D F14D 1.325(11) . ?
C7D F15D 1.333(11) . ?
C7D F13D 1.333(10) . ?
C8D F17D 1.327(11) . ?
C8D F16D 1.331(11) . ?
C8D F18D 1.332(11) . ?
O3D C9D 1.377(12) . ?
C9D C10D 1.514(12) . ?
C9D C11D 1.518(12) . ?
C9D C12D 1.539(12) . ?
C10D F21D 1.311(12) . ?
C10D F19D 1.319(12) . ?
C10D F20D 1.334(12) . ?
C11D F24D 1.280(12) . ?
C11D F22D 1.347(12) . ?
C11D F23D 1.373(12) . ?
C12D F27D 1.305(12) . ?
C12D F26D 1.355(11) . ?
C12D F25D 1.387(12) . ?
O4D C13D 1.346(11) . ?
C13D C16D 1.536(13) . ?
C13D C14D 1.549(13) . ?
C13D C15D 1.556(13) . ?
C14D F29D 1.339(12) . ?
C14D F28D 1.354(11) . ?
C14D F30D 1.364(13) . ?
C15D F33D 1.344(11) . ?
C15D F32D 1.346(12) . ?
C15D F31D 1.347(11) . ?
C16D F36D 1.339(12) . ?
C16D F35D 1.342(12) . ?
C16D F34D 1.357(11) . ?
C32 Cl1 1.735(6) . ?
C32 Cl2 1.753(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C21A O5A 1.340(4) . ?
C21A C26A 1.389(5) . ?
C21A C22A 1.399(5) . ?
C22A C23A 1.366(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.407(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.405(5) . ?
C25A C26A 1.367(5) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A O5A 1.433(5) . ?
C27A H27G 0.9800 . ?
C27A H27H 0.9800 . ?
C27A H27I 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
C28B C28A C19A 120.4(6) . . ?
C28B C28A C29A 111.4(5) . . ?
C19A C28A C29A 128.2(6) . . ?
C28A C28B C19B 121.3(5) . . ?
C28A C28B C29B 111.1(5) . . ?
C19B C28B C29B 127.5(5) . . ?
C28B C29B C31A 101.8(4) . . ?
C28B C29B H29A 111.4 . . ?
C31A C29B H29A 111.4 . . ?
C28B C29B H29B 111.4 . . ?
C31A C29B H29B 111.4 . . ?
H29A C29B H29B 109.3 . . ?
C29A C31A C29B 105.2(4) . . ?
C29A C31A H31A 110.7 . . ?
C29B C31A H31A 110.7 . . ?
C29A C31A H31B 110.7 . . ?
C29B C31A H31B 110.7 . . ?
H31A C31A H31B 108.8 . . ?
C28A C29A C31A 102.0(5) . . ?
C28A C29A H29C 111.4 . . ?
C31A C29A H29C 111.4 . . ?
C28A C29A H29D 111.4 . . ?
C31A C29A H29D 111.4 . . ?
H29C C29A H29D 109.2 . . ?
C17A S1A C20A 93.5(3) . . ?
C18A C17A C24A 127.0(5) . . ?
C18A C17A S1A 112.3(4) . . ?
C24A C17A S1A 120.6(5) . . ?
C19A C18A C17A 113.9(5) . . ?
C19A C18A H18A 123.0 . . ?
C17A C18A H18A 123.0 . . ?
C18A C19A C28A 127.1(5) . . ?
C18A C19A C20A 115.3(4) . . ?
C28A C19A C20A 117.5(5) . . ?
C19A C20A C30A 109.8(4) . . ?
C19A C20A C20B 108.1(3) . . ?
C30A C20A C20B 113.3(4) . . ?
C19A C20A S1A 104.1(3) . . ?
C30A C20A S1A 106.9(4) . . ?
C20B C20A S1A 114.1(3) . . ?
C17B S1B C20B 93.6(3) . . ?
C24B C17B C18B 126.3(6) . . ?
C24B C17B S1B 121.8(6) . . ?
C18B C17B S1B 111.8(4) . . ?
C19B C18B C17B 114.3(5) . . ?
C19B C18B H18B 122.9 . . ?
C17B C18B H18B 122.9 . . ?
C18B C19B C28B 126.8(5) . . ?
C18B C19B C20B 115.3(4) . . ?
C28B C19B C20B 117.7(4) . . ?
C19B C20B C30B 109.8(5) . . ?
C19B C20B C20A 107.3(3) . . ?
C30B C20B C20A 113.6(5) . . ?
C19B C20B S1B 104.3(3) . . ?
C30B C20B S1B 107.4(4) . . ?
C20A C20B S1B 114.1(3) . . ?
O5B C21B C22B 123.9(8) . . ?
O5B C21B C26B 116.4(7) . . ?
C22B C21B C26B 119.7(6) . . ?
C23B C22B C21B 119.3(6) . . ?
C23B C22B H22B 120.3 . . ?
C21B C22B H22B 120.3 . . ?
C22B C23B C24B 122.0(6) . . ?
C22B C23B H23B 119.0 . . ?
C24B C23B H23B 119.0 . . ?
C23B C24B C17B 122.9(8) . . ?
C23B C24B C25B 117.1(6) . . ?
C17B C24B C25B 120.0(8) . . ?
C26B C25B C24B 121.3(6) . . ?
C26B C25B H25B 119.4 . . ?
C24B C25B H25B 119.4 . . ?
C25B C26B C21B 120.6(6) . . ?
C25B C26B H26B 119.7 . . ?
C21B C26B H26B 119.7 . . ?
C21B O5B C27B 118.6(8) . . ?
C28D C28C C19C 122(2) . . ?
C28D C28C C29C 111.2(12) . . ?
C19C C28C C29C 126.7(18) . . ?
C28C C28D C19D 122.4(18) . . ?
C28C C28D C29D 112.2(12) . . ?
C19D C28D C29D 125.4(17) . . ?
C28D C29D C31C 103.6(12) . . ?
C28D C29D H29E 111.0 . . ?
C31C C29D H29E 111.0 . . ?
C28D C29D H29F 111.0 . . ?
C31C C29D H29F 111.0 . . ?
H29E C29D H29F 109.0 . . ?
C29D C31C C29C 108.0(13) . . ?
C29D C31C H31C 110.1 . . ?
C29C C31C H31C 110.1 . . ?
C29D C31C H31D 110.1 . . ?
C29C C31C H31D 110.1 . . ?
H31C C31C H31D 108.4 . . ?
C28C C29C C31C 104.2(13) . . ?
C28C C29C H29G 110.9 . . ?
C31C C29C H29G 110.9 . . ?
C28C C29C H29H 110.9 . . ?
C31C C29C H29H 110.9 . . ?
H29G C29C H29H 108.9 . . ?
C17C S1C C20C 95.6(7) . . ?
C18C C17C C24A 123.1(15) . . ?
C18C C17C S1C 110.1(11) . . ?
C24A C17C S1C 126.8(14) . . ?
C19C C18C C17C 115.7(15) . . ?
C19C C18C H18C 122.1 . . ?
C17C C18C H18C 122.1 . . ?
C18C C19C C28C 130.6(16) . . ?
C18C C19C C20C 114.9(13) . . ?
C28C C19C C20C 114.5(14) . . ?
C30C C20C C20D 115.5(12) . . ?
C30C C20C C19C 108.2(11) . . ?
C20D C20C C19C 107.0(9) . . ?
C30C C20C S1C 107.4(10) . . ?
C20D C20C S1C 115.2(8) . . ?
C19C C20C S1C 102.6(8) . . ?
C20C C30C H30G 109.5 . . ?
C20C C30C H30H 109.5 . . ?
H30G C30C H30H 109.5 . . ?
C20C C30C H30I 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
C17D S1D C20D 94.2(8) . . ?
C24D C17D C18D 123(2) . . ?
C24D C17D S1D 124(2) . . ?
C18D C17D S1D 111.3(12) . . ?
C19D C18D C17D 115.2(14) . . ?
C19D C18D H18D 122.4 . . ?
C17D C18D H18D 122.4 . . ?
C18D C19D C28D 130.7(15) . . ?
C18D C19D C20D 115.0(12) . . ?
C28D C19D C20D 114.3(13) . . ?
C19D C20D C30D 108.5(11) . . ?
C19D C20D C20C 107.2(8) . . ?
C30D C20D C20C 114.6(11) . . ?
C19D C20D S1D 103.8(8) . . ?
C30D C20D S1D 106.8(10) . . ?
C20C C20D S1D 115.2(8) . . ?
C20D C30D H30J 109.5 . . ?
C20D C30D H30K 109.5 . . ?
H30J C30D H30K 109.5 . . ?
C20D C30D H30L 109.5 . . ?
H30J C30D H30L 109.5 . . ?
H30K C30D H30L 109.5 . . ?
O5D C21D C26D 112(3) . . ?
O5D C21D C22D 129(3) . . ?
C26D C21D C22D 119.4(17) . . ?
C23D C22D C21D 119.6(18) . . ?
C23D C22D H22D 120.2 . . ?
C21D C22D H22D 120.2 . . ?
C22D C23D C24D 121.7(18) . . ?
C22D C23D H23D 119.2 . . ?
C24D C23D H23D 119.2 . . ?
C23D C24D C25D 117.7(17) . . ?
C23D C24D C17D 118(3) . . ?
C25D C24D C17D 125(3) . . ?
C26D C25D C24D 120.8(18) . . ?
C26D C25D H25D 119.6 . . ?
C24D C25D H25D 119.6 . . ?
C25D C26D C21D 120.8(18) . . ?
C25D C26D H26D 119.6 . . ?
C21D C26D H26D 119.6 . . ?
C21D O5D C27D 118(3) . . ?
O5D C27D H27D 109.5 . . ?
O5D C27D H27E 109.5 . . ?
H27D C27D H27E 109.5 . . ?
O5D C27D H27F 109.5 . . ?
H27D C27D H27F 109.5 . . ?
H27E C27D H27F 109.5 . . ?
O4A Al1A O2A 109.0(3) . . ?
O4A Al1A O1A 108.9(3) . . ?
O2A Al1A O1A 110.4(3) . . ?
O4A Al1A O3A 111.4(3) . . ?
O2A Al1A O3A 108.0(3) . . ?
O1A Al1A O3A 109.1(3) . . ?
C1A O1A Al1A 148.3(5) . . ?
O1A C1A C2A 110.4(5) . . ?
O1A C1A C3A 111.5(4) . . ?
C2A C1A C3A 109.4(4) . . ?
O1A C1A C4A 107.4(4) . . ?
C2A C1A C4A 109.1(5) . . ?
C3A C1A C4A 108.9(5) . . ?
F3A C2A F2A 108.3(6) . . ?
F3A C2A F1A 107.9(5) . . ?
F2A C2A F1A 107.3(5) . . ?
F3A C2A C1A 110.7(5) . . ?
F2A C2A C1A 110.8(5) . . ?
F1A C2A C1A 111.6(5) . . ?
F4A C3A F5A 108.5(5) . . ?
F4A C3A F6A 106.1(5) . . ?
F5A C3A F6A 105.9(5) . . ?
F4A C3A C1A 114.2(5) . . ?
F5A C3A C1A 111.1(5) . . ?
F6A C3A C1A 110.6(5) . . ?
F8A C4A F7A 109.6(6) . . ?
F8A C4A F9A 106.6(6) . . ?
F7A C4A F9A 105.2(6) . . ?
F8A C4A C1A 112.6(5) . . ?
F7A C4A C1A 112.7(6) . . ?
F9A C4A C1A 109.6(5) . . ?
C5A O2A Al1A 147.0(4) . . ?
O2A C5A C6A 110.9(4) . . ?
O2A C5A C8A 111.6(4) . . ?
C6A C5A C8A 108.0(4) . . ?
O2A C5A C7A 107.5(4) . . ?
C6A C5A C7A 109.0(4) . . ?
C8A C5A C7A 109.8(4) . . ?
F10A C6A F11A 107.5(5) . . ?
F10A C6A F12A 106.9(4) . . ?
F11A C6A F12A 106.5(5) . . ?
F10A C6A C5A 114.0(4) . . ?
F11A C6A C5A 110.5(4) . . ?
F12A C6A C5A 111.2(4) . . ?
F13A C7A F15A 107.3(4) . . ?
F13A C7A F14A 108.1(4) . . ?
F15A C7A F14A 107.4(4) . . ?
F13A C7A C5A 112.7(4) . . ?
F15A C7A C5A 110.6(4) . . ?
F14A C7A C5A 110.6(4) . . ?
F18A C8A F17A 107.1(4) . . ?
F18A C8A F16A 107.3(4) . . ?
F17A C8A F16A 107.8(4) . . ?
F18A C8A C5A 111.0(4) . . ?
F17A C8A C5A 110.5(4) . . ?
F16A C8A C5A 112.9(4) . . ?
C9A O3A Al1A 146.9(4) . . ?
O3A C9A C11A 111.1(5) . . ?
O3A C9A C12A 110.5(4) . . ?
C11A C9A C12A 109.4(4) . . ?
O3A C9A C10A 106.3(4) . . ?
C11A C9A C10A 110.3(5) . . ?
C12A C9A C10A 109.2(5) . . ?
F21A C10A F19A 108.6(6) . . ?
F21A C10A F20A 108.1(6) . . ?
F19A C10A F20A 108.0(6) . . ?
F21A C10A C9A 110.6(5) . . ?
F19A C10A C9A 112.0(5) . . ?
F20A C10A C9A 109.4(5) . . ?
F24A C11A F23A 107.4(6) . . ?
F24A C11A F22A 108.0(6) . . ?
F23A C11A F22A 105.6(5) . . ?
F24A C11A C9A 111.6(5) . . ?
F23A C11A C9A 111.6(5) . . ?
F22A C11A C9A 112.3(6) . . ?
F26A C12A F25A 107.9(5) . . ?
F26A C12A F27A 108.6(5) . . ?
F25A C12A F27A 106.4(5) . . ?
F26A C12A C9A 111.4(5) . . ?
F25A C12A C9A 112.5(5) . . ?
F27A C12A C9A 109.9(5) . . ?
C13A O4A Al1A 146.0(4) . . ?
O4A C13A C15A 107.2(4) . . ?
O4A C13A C14A 110.1(4) . . ?
C15A C13A C14A 108.8(4) . . ?
O4A C13A C16A 111.1(4) . . ?
C15A C13A C16A 109.8(4) . . ?
C14A C13A C16A 109.7(4) . . ?
F29A C14A F28A 108.3(5) . . ?
F29A C14A F30A 106.2(5) . . ?
F28A C14A F30A 106.4(5) . . ?
F29A C14A C13A 111.2(5) . . ?
F28A C14A C13A 112.5(5) . . ?
F30A C14A C13A 111.9(5) . . ?
F32A C15A F31A 107.3(5) . . ?
F32A C15A F33A 107.6(5) . . ?
F31A C15A F33A 107.1(4) . . ?
F32A C15A C13A 111.5(4) . . ?
F31A C15A C13A 112.6(4) . . ?
F33A C15A C13A 110.5(4) . . ?
F35A C16A F36A 106.7(5) . . ?
F35A C16A F34A 108.1(5) . . ?
F36A C16A F34A 107.5(5) . . ?
F35A C16A C13A 111.1(4) . . ?
F36A C16A C13A 110.9(5) . . ?
F34A C16A C13A 112.4(5) . . ?
O4B Al1B O3B 108.7(9) . . ?
O4B Al1B O1B 109.3(10) . . ?
O3B Al1B O1B 109.3(10) . . ?
O4B Al1B O2B 108.8(9) . . ?
O3B Al1B O2B 110.6(10) . . ?
O1B Al1B O2B 110.1(9) . . ?
C1B O1B Al1B 149.9(14) . . ?
O1B C1B C3B 109.9(11) . . ?
O1B C1B C2B 109.8(11) . . ?
C3B C1B C2B 109.5(8) . . ?
O1B C1B C4B 107.7(10) . . ?
C3B C1B C4B 110.2(9) . . ?
C2B C1B C4B 109.7(9) . . ?
F2B C2B F1B 108.0(12) . . ?
F2B C2B F3B 111.5(12) . . ?
F1B C2B F3B 104.7(12) . . ?
F2B C2B C1B 111.0(10) . . ?
F1B C2B C1B 112.6(11) . . ?
F3B C2B C1B 108.9(11) . . ?
F4B C3B F6B 108.7(12) . . ?
F4B C3B F5B 109.5(11) . . ?
F6B C3B F5B 104.7(11) . . ?
F4B C3B C1B 111.9(10) . . ?
F6B C3B C1B 111.4(10) . . ?
F5B C3B C1B 110.3(11) . . ?
F9B C4B F7B 106.6(13) . . ?
F9B C4B F8B 108.1(11) . . ?
F7B C4B F8B 108.8(13) . . ?
F9B C4B C1B 110.8(10) . . ?
F7B C4B C1B 112.1(13) . . ?
F8B C4B C1B 110.3(10) . . ?
C5B O2B Al1B 152.0(11) . . ?
O2B C5B C8B 110.3(9) . . ?
O2B C5B C6B 109.8(9) . . ?
C8B C5B C6B 108.7(8) . . ?
O2B C5B C7B 109.1(9) . . ?
C8B C5B C7B 109.9(9) . . ?
C6B C5B C7B 109.0(8) . . ?
F10B C6B F12B 108.6(12) . . ?
F10B C6B F11B 106.1(12) . . ?
F12B C6B F11B 106.7(13) . . ?
F10B C6B C5B 112.1(10) . . ?
F12B C6B C5B 111.9(10) . . ?
F11B C6B C5B 111.1(12) . . ?
F13B C7B F15B 110.7(11) . . ?
F13B C7B F14B 107.6(11) . . ?
F15B C7B F14B 107.1(11) . . ?
F13B C7B C5B 111.4(10) . . ?
F15B C7B C5B 111.0(10) . . ?
F14B C7B C5B 108.7(9) . . ?
F17B C8B F16B 108.5(11) . . ?
F17B C8B F18B 108.0(11) . . ?
F16B C8B F18B 107.0(11) . . ?
F17B C8B C5B 111.3(10) . . ?
F16B C8B C5B 112.5(10) . . ?
F18B C8B C5B 109.4(9) . . ?
C9B O3B Al1B 151.4(14) . . ?
O3B C9B C10B 111.6(10) . . ?
O3B C9B C11B 110.7(10) . . ?
C10B C9B C11B 107.6(9) . . ?
O3B C9B C12B 108.1(10) . . ?
C10B C9B C12B 111.2(9) . . ?
C11B C9B C12B 107.6(9) . . ?
F21B C10B F19B 110.0(12) . . ?
F21B C10B F20B 107.7(12) . . ?
F19B C10B F20B 106.7(12) . . ?
F21B C10B C9B 111.2(11) . . ?
F19B C10B C9B 111.1(11) . . ?
F20B C10B C9B 110.1(11) . . ?
F23B C11B F24B 110.2(12) . . ?
F23B C11B F22B 109.5(13) . . ?
F24B C11B F22B 107.8(13) . . ?
F23B C11B C9B 109.1(11) . . ?
F24B C11B C9B 110.6(12) . . ?
F22B C11B C9B 109.7(13) . . ?
F26B C12B F25B 110.4(12) . . ?
F26B C12B F27B 107.1(11) . . ?
F25B C12B F27B 109.0(12) . . ?
F26B C12B C9B 110.2(10) . . ?
F25B C12B C9B 110.0(11) . . ?
F27B C12B C9B 110.1(10) . . ?
C13B O4B Al1B 150.1(11) . . ?
O4B C13B C15B 110.7(9) . . ?
O4B C13B C14B 109.3(10) . . ?
C15B C13B C14B 109.0(9) . . ?
O4B C13B C16B 108.3(9) . . ?
C15B C13B C16B 109.9(9) . . ?
C14B C13B C16B 109.7(9) . . ?
F30B C14B F28B 108.6(12) . . ?
F30B C14B F29B 107.1(12) . . ?
F28B C14B F29B 107.5(11) . . ?
F30B C14B C13B 111.1(11) . . ?
F28B C14B C13B 112.4(11) . . ?
F29B C14B C13B 110.0(11) . . ?
F32B C15B F31B 107.7(11) . . ?
F32B C15B F33B 107.6(11) . . ?
F31B C15B F33B 106.3(11) . . ?
F32B C15B C13B 112.3(10) . . ?
F31B C15B C13B 112.0(11) . . ?
F33B C15B C13B 110.7(10) . . ?
F34B C16B F36B 111.3(12) . . ?
F34B C16B F35B 108.2(11) . . ?
F36B C16B F35B 107.0(12) . . ?
F34B C16B C13B 111.6(10) . . ?
F36B C16B C13B 108.7(10) . . ?
F35B C16B C13B 110.0(10) . . ?
O3C Al1C O4C 108.9(4) . . ?
O3C Al1C O1C 107.7(4) . . ?
O4C Al1C O1C 112.1(4) . . ?
O3C Al1C O2C 113.9(4) . . ?
O4C Al1C O2C 107.7(4) . . ?
O1C Al1C O2C 106.7(4) . . ?
C1C O1C Al1C 145.5(4) . . ?
O1C C1C C4C 110.9(4) . . ?
O1C C1C C2C 111.5(5) . . ?
C4C C1C C2C 109.5(4) . . ?
O1C C1C C3C 108.1(4) . . ?
C4C C1C C3C 108.0(5) . . ?
C2C C1C C3C 108.9(4) . . ?
F2C C2C F1C 107.8(4) . . ?
F2C C2C F3C 107.2(5) . . ?
F1C C2C F3C 106.7(5) . . ?
F2C C2C C1C 111.1(5) . . ?
F1C C2C C1C 113.1(5) . . ?
F3C C2C C1C 110.7(4) . . ?
F4C C3C F5C 107.8(5) . . ?
F4C C3C F6C 107.8(5) . . ?
F5C C3C F6C 106.0(5) . . ?
F4C C3C C1C 112.9(5) . . ?
F5C C3C C1C 110.6(5) . . ?
F6C C3C C1C 111.3(5) . . ?
F9C C4C F8C 107.3(5) . . ?
F9C C4C F7C 107.5(5) . . ?
F8C C4C F7C 106.7(5) . . ?
F9C C4C C1C 112.2(5) . . ?
F8C C4C C1C 110.0(4) . . ?
F7C C4C C1C 112.9(4) . . ?
C5C O2C Al1C 145.4(5) . . ?
O2C C5C C7C 110.1(5) . . ?
O2C C5C C6C 107.2(5) . . ?
C7C C5C C6C 109.9(4) . . ?
O2C C5C C8C 111.1(5) . . ?
C7C C5C C8C 109.6(5) . . ?
C6C C5C C8C 109.0(5) . . ?
F12C C6C F10C 108.4(5) . . ?
F12C C6C F11C 106.8(5) . . ?
F10C C6C F11C 108.1(5) . . ?
F12C C6C C5C 110.4(5) . . ?
F10C C6C C5C 112.4(5) . . ?
F11C C6C C5C 110.5(5) . . ?
F15C C7C F14C 107.3(5) . . ?
F15C C7C F13C 106.1(5) . . ?
F14C C7C F13C 107.9(5) . . ?
F15C C7C C5C 112.4(5) . . ?
F14C C7C C5C 110.2(4) . . ?
F13C C7C C5C 112.5(5) . . ?
F17C C8C F18C 107.8(5) . . ?
F17C C8C F16C 107.8(5) . . ?
F18C C8C F16C 107.3(5) . . ?
F17C C8C C5C 110.6(5) . . ?
F18C C8C C5C 111.2(5) . . ?
F16C C8C C5C 111.9(5) . . ?
C9C O3C Al1C 149.4(4) . . ?
O3C C9C C11C 110.9(5) . . ?
O3C C9C C10C 109.8(5) . . ?
C11C C9C C10C 109.9(6) . . ?
O3C C9C C12C 110.1(5) . . ?
C11C C9C C12C 107.4(5) . . ?
C10C C9C C12C 108.7(6) . . ?
F20C C10C F19C 103.3(8) . . ?
F20C C10C F21C 109.0(8) . . ?
F19C C10C F21C 112.2(8) . . ?
F20C C10C C9C 112.7(7) . . ?
F19C C10C C9C 111.2(6) . . ?
F21C C10C C9C 108.5(7) . . ?
F23C C11C F22C 107.6(7) . . ?
F23C C11C F24C 107.2(7) . . ?
F22C C11C F24C 110.7(7) . . ?
F23C C11C C9C 111.0(7) . . ?
F22C C11C C9C 112.6(6) . . ?
F24C C11C C9C 107.5(6) . . ?
F26C C12C F25C 107.0(7) . . ?
F26C C12C F27C 114.8(8) . . ?
F25C C12C F27C 112.6(8) . . ?
F26C C12C C9C 108.6(7) . . ?
F25C C12C C9C 107.7(7) . . ?
F27C C12C C9C 106.0(6) . . ?
C13C O4C Al1C 150.1(5) . . ?
O4C C13C C15C 111.0(5) . . ?
O4C C13C C16C 110.1(5) . . ?
C15C C13C C16C 109.5(6) . . ?
O4C C13C C14C 107.1(5) . . ?
C15C C13C C14C 109.2(6) . . ?
C16C C13C C14C 109.9(6) . . ?
F29C C14C F28C 106.8(7) . . ?
F29C C14C F30C 109.8(8) . . ?
F28C C14C F30C 109.8(8) . . ?
F29C C14C C13C 110.1(6) . . ?
F28C C14C C13C 110.7(7) . . ?
F30C C14C C13C 109.6(7) . . ?
F32C C15C F31C 105.0(7) . . ?
F32C C15C F33C 110.8(6) . . ?
F31C C15C F33C 109.2(7) . . ?
F32C C15C C13C 111.0(6) . . ?
F31C C15C C13C 111.3(6) . . ?
F33C C15C C13C 109.5(6) . . ?
F34C C16C F35C 107.6(7) . . ?
F34C C16C F36C 110.8(7) . . ?
F35C C16C F36C 109.9(8) . . ?
F34C C16C C13C 110.0(7) . . ?
F35C C16C C13C 109.4(6) . . ?
F36C C16C C13C 109.1(6) . . ?
O3D Al1D O1D 109.9(8) . . ?
O3D Al1D O2D 112.8(8) . . ?
O1D Al1D O2D 107.6(7) . . ?
O3D Al1D O4D 107.8(7) . . ?
O1D Al1D O4D 111.1(8) . . ?
O2D Al1D O4D 107.6(8) . . ?
C1D O1D Al1D 148.0(8) . . ?
O1D C1D C3D 111.2(8) . . ?
O1D C1D C2D 110.4(8) . . ?
C3D C1D C2D 110.1(7) . . ?
O1D C1D C4D 109.1(7) . . ?
C3D C1D C4D 108.5(7) . . ?
C2D C1D C4D 107.5(7) . . ?
F1D C2D F2D 108.1(9) . . ?
F1D C2D F3D 108.5(9) . . ?
F2D C2D F3D 107.1(9) . . ?
F1D C2D C1D 112.7(8) . . ?
F2D C2D C1D 110.9(8) . . ?
F3D C2D C1D 109.4(8) . . ?
F4D C3D F5D 107.2(10) . . ?
F4D C3D F6D 106.6(9) . . ?
F5D C3D F6D 107.8(9) . . ?
F4D C3D C1D 112.8(9) . . ?
F5D C3D C1D 111.2(8) . . ?
F6D C3D C1D 111.0(8) . . ?
F9D C4D F8D 108.2(10) . . ?
F9D C4D F7D 109.6(10) . . ?
F8D C4D F7D 106.9(8) . . ?
F9D C4D C1D 110.1(9) . . ?
F8D C4D C1D 110.9(8) . . ?
F7D C4D C1D 111.0(8) . . ?
C5D O2D Al1D 146.2(8) . . ?
O2D C5D C7D 109.2(8) . . ?
O2D C5D C6D 109.1(8) . . ?
C7D C5D C6D 109.7(7) . . ?
O2D C5D C8D 109.9(8) . . ?
C7D C5D C8D 109.7(7) . . ?
C6D C5D C8D 109.3(7) . . ?
F10D C6D F11D 107.2(9) . . ?
F10D C6D F12D 109.7(9) . . ?
F11D C6D F12D 108.1(9) . . ?
F10D C6D C5D 112.9(9) . . ?
F11D C6D C5D 110.1(8) . . ?
F12D C6D C5D 108.8(8) . . ?
F14D C7D F15D 108.1(9) . . ?
F14D C7D F13D 107.3(9) . . ?
F15D C7D F13D 108.1(9) . . ?
F14D C7D C5D 110.9(8) . . ?
F15D C7D C5D 110.8(9) . . ?
F13D C7D C5D 111.5(8) . . ?
F17D C8D F16D 107.8(8) . . ?
F17D C8D F18D 109.6(9) . . ?
F16D C8D F18D 106.2(9) . . ?
F17D C8D C5D 110.3(8) . . ?
F16D C8D C5D 111.1(8) . . ?
F18D C8D C5D 111.7(8) . . ?
C9D O3D Al1D 150.8(8) . . ?
O3D C9D C10D 110.6(8) . . ?
O3D C9D C11D 108.2(8) . . ?
C10D C9D C11D 112.4(8) . . ?
O3D C9D C12D 105.3(8) . . ?
C10D C9D C12D 109.5(8) . . ?
C11D C9D C12D 110.6(8) . . ?
F21D C10D F19D 105.9(10) . . ?
F21D C10D F20D 108.0(10) . . ?
F19D C10D F20D 108.4(10) . . ?
F21D C10D C9D 112.8(9) . . ?
F19D C10D C9D 110.1(9) . . ?
F20D C10D C9D 111.4(8) . . ?
F24D C11D F22D 111.9(10) . . ?
F24D C11D F23D 104.7(11) . . ?
F22D C11D F23D 103.8(10) . . ?
F24D C11D C9D 114.1(9) . . ?
F22D C11D C9D 112.5(10) . . ?
F23D C11D C9D 109.0(9) . . ?
F27D C12D F26D 112.4(10) . . ?
F27D C12D F25D 109.2(10) . . ?
F26D C12D F25D 106.6(9) . . ?
F27D C12D C9D 110.1(9) . . ?
F26D C12D C9D 110.5(9) . . ?
F25D C12D C9D 107.9(9) . . ?
C13D O4D Al1D 150.3(9) . . ?
O4D C13D C16D 110.6(8) . . ?
O4D C13D C14D 108.5(8) . . ?
C16D C13D C14D 110.7(8) . . ?
O4D C13D C15D 108.8(8) . . ?
C16D C13D C15D 109.4(8) . . ?
C14D C13D C15D 108.8(8) . . ?
F29D C14D F28D 108.2(10) . . ?
F29D C14D F30D 109.3(12) . . ?
F28D C14D F30D 109.0(11) . . ?
F29D C14D C13D 110.6(9) . . ?
F28D C14D C13D 111.3(9) . . ?
F30D C14D C13D 108.5(11) . . ?
F33D C15D F32D 109.7(10) . . ?
F33D C15D F31D 106.9(8) . . ?
F32D C15D F31D 108.0(10) . . ?
F33D C15D C13D 110.1(8) . . ?
F32D C15D C13D 111.0(9) . . ?
F31D C15D C13D 111.0(9) . . ?
F36D C16D F35D 108.9(10) . . ?
F36D C16D F34D 106.0(9) . . ?
F35D C16D F34D 106.8(10) . . ?
F36D C16D C13D 112.1(9) . . ?
F35D C16D C13D 111.4(9) . . ?
F34D C16D C13D 111.4(9) . . ?
Cl1 C32 Cl2 113.5(3) . . ?
Cl1 C32 H32A 108.9 . . ?
Cl2 C32 H32A 108.9 . . ?
Cl1 C32 H32B 108.9 . . ?
Cl2 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
O5A C21A C26A 124.9(3) . . ?
O5A C21A C22A 115.0(3) . . ?
C26A C21A C22A 120.1(3) . . ?
C23A C22A C21A 120.1(3) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.4(3) . . ?
C22A C23A H23A 119.8 . . ?
C24A C23A H23A 119.8 . . ?
C25A C24A C23A 118.7(3) . . ?
C25A C24A C17A 119.4(4) . . ?
C23A C24A C17A 121.9(4) . . ?
C25A C24A C17C 123.8(9) . . ?
C23A C24A C17C 117.0(9) . . ?
C17A C24A C17C 9(2) . . ?
C26A C25A C24A 120.8(3) . . ?
C26A C25A H25A 119.6 . . ?
C24A C25A H25A 119.6 . . ?
C25A C26A C21A 120.0(3) . . ?
C25A C26A H26A 120.0 . . ?
C21A C26A H26A 120.0 . . ?
O5A C27A H27G 109.5 . . ?
O5A C27A H27H 109.5 . . ?
H27G C27A H27H 109.5 . . ?
O5A C27A H27I 109.5 . . ?
H27G C27A H27I 109.5 . . ?
H27H C27A H27I 109.5 . . ?
C21A O5A C27A 118.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.095
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.079



# start Validation Reply Form
_vrf_PLAT088_11                  
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.44 Note
RESPONSE:The low relatively data / parameter ratio is caused by the
disorder of the cation and especially by the anion. But such a 
disorder does not influence the structural
identification of 1c2+2[Al(ORF)4]-, which has been also fully 
characterized by elemental analysis, UV-Vis, and 1H NMR measurements, assisted by DFT 
calculation. We believe the key findings of the structural 
feature of complex 1c2+2[Al(ORF)4]- 
are unambiguous.
;
# end Validation Reply Form

