# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1046927'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 Al F36 O4, 0.5(C30 H20 N2 S2)'
_chemical_formula_sum            'C31 H10 Al F36 N O4 S'
_chemical_formula_weight         1203.44

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'
Al Al 0.0645 0.0514 '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'
N N 0.0061 0.0033 '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'
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)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   14.2945(19)
_cell_length_b                   19.666(3)
_cell_length_c                   19.9786(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 134.333(6)
_cell_angle_gamma                90.00
_cell_volume                     4017.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2352
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.934
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35585
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.43
_reflns_number_total             9076
_reflns_number_gt                7809
_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)+(0.0542P)²+3.0701P] 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         9076
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
Al1 Al 0.83646(4) 0.89242(2) 0.58628(3) 0.01473(10) Uani 1 1 d . . .
S1 S 0.84516(4) 0.44813(2) 0.43943(3) 0.02585(11) Uani 1 1 d . . .
N1 N 0.65706(13) 0.47320(7) 0.46550(9) 0.0169(3) Uani 1 1 d . . .
O1 O 0.73498(12) 0.91905(6) 0.47220(8) 0.0228(3) Uani 1 1 d . . .
O2 O 0.90599(12) 0.96342(6) 0.65717(8) 0.0222(3) Uani 1 1 d . . .
O3 O 0.74432(12) 0.84523(6) 0.59598(8) 0.0225(3) Uani 1 1 d . . .
O4 O 0.96137(12) 0.84042(6) 0.62131(9) 0.0210(2) Uani 1 1 d . . .
C1 C 0.68695(16) 0.52844(9) 0.43997(11) 0.0191(3) Uani 1 1 d . . .
C2 C 0.6310(2) 0.59241(9) 0.42573(14) 0.0269(4) Uani 1 1 d . . .
H2 H 0.5746 0.5976 0.4350 0.032 Uiso 1 1 calc R . .
C3 C 0.6573(2) 0.64710(10) 0.39869(17) 0.0362(5) Uani 1 1 d . . .
H3 H 0.6188 0.6899 0.3893 0.043 Uiso 1 1 calc R . .
C4 C 0.7405(2) 0.64079(11) 0.38460(17) 0.0369(5) Uani 1 1 d . . .
H4 H 0.7589 0.6792 0.3665 0.044 Uiso 1 1 calc R . .
C5 C 0.7949(2) 0.57920(10) 0.39700(14) 0.0299(4) Uani 1 1 d . . .
H5 H 0.8499 0.5747 0.3865 0.036 Uiso 1 1 calc R . .
C6 C 0.76998(17) 0.52263(9) 0.42514(12) 0.0217(3) Uani 1 1 d . . .
C7 C 0.78705(16) 0.39020(9) 0.46765(12) 0.0206(3) Uani 1 1 d . . .
C8 C 0.83084(19) 0.32320(10) 0.48147(13) 0.0275(4) Uani 1 1 d . . .
H8 H 0.8901 0.3124 0.4760 0.033 Uiso 1 1 calc R . .
C9 C 0.7884(2) 0.27314(10) 0.50278(14) 0.0304(4) Uani 1 1 d . . .
H9 H 0.8182 0.2277 0.5120 0.036 Uiso 1 1 calc R . .
C10 C 0.70122(19) 0.28896(9) 0.51089(13) 0.0275(4) Uani 1 1 d . . .
H10 H 0.6720 0.2540 0.5255 0.033 Uiso 1 1 calc R . .
C11 C 0.65728(17) 0.35435(9) 0.49803(12) 0.0225(3) Uani 1 1 d . . .
H11 H 0.5980 0.3642 0.5037 0.027 Uiso 1 1 calc R . .
C12 C 0.69957(15) 0.40689(8) 0.47642(11) 0.0182(3) Uani 1 1 d . . .
C13 C 0.57503(15) 0.48625(8) 0.48264(11) 0.0166(3) Uani 1 1 d . . .
C14 C 0.44108(16) 0.47767(9) 0.41154(11) 0.0207(3) Uani 1 1 d . . .
H14 H 0.4018 0.4624 0.3515 0.025 Uiso 1 1 calc R . .
C15 C 0.63518(16) 0.50827(9) 0.57067(12) 0.0201(3) Uani 1 1 d . . .
H15 H 0.7274 0.5137 0.6184 0.024 Uiso 1 1 calc R . .
C16 C 0.89404(16) 1.02879(8) 0.67010(12) 0.0212(3) Uani 1 1 d . . .
C17 C 0.97450(19) 1.07421(10) 0.66177(14) 0.0297(4) Uani 1 1 d . . .
C18 C 0.94914(18) 1.03578(10) 0.76972(13) 0.0278(4) Uani 1 1 d . . .
C19 C 0.74925(19) 1.05391(10) 0.59734(15) 0.0338(4) Uani 1 1 d . . .
C20 C 1.08047(16) 0.83338(8) 0.65259(12) 0.0198(3) Uani 1 1 d . . .
C21 C 1.07679(18) 0.85431(9) 0.57594(14) 0.0251(4) Uani 1 1 d . . .
C22 C 1.12045(19) 0.75737(10) 0.67883(14) 0.0284(4) Uani 1 1 d . . .
C23 C 1.18340(18) 0.87796(10) 0.74088(14) 0.0301(4) Uani 1 1 d . . .
C24 C 0.73806(16) 0.80416(9) 0.64663(12) 0.0205(3) Uani 1 1 d . . .
C25 C 0.62719(19) 0.83039(11) 0.63796(14) 0.0296(4) Uani 1 1 d . . .
C26 C 0.86926(18) 0.80294(10) 0.75150(13) 0.0265(4) Uani 1 1 d . . .
C27 C 0.7059(2) 0.73055(10) 0.60732(14) 0.0304(4) Uani 1 1 d . . .
C28 C 0.63387(17) 0.90672(9) 0.38067(12) 0.0223(3) Uani 1 1 d . . .
C29 C 0.5998(2) 0.97406(11) 0.32725(14) 0.0347(4) Uani 1 1 d . . .
C30 C 0.6707(2) 0.85250(12) 0.34607(16) 0.0412(5) Uani 1 1 d . . .
C31 C 0.5117(2) 0.88227(13) 0.35965(14) 0.0378(5) Uani 1 1 d . . .
F1 F 0.71102(12) 1.06864(7) 0.51656(9) 0.0456(3) Uani 1 1 d . . .
F2 F 0.73329(12) 1.10929(7) 0.62694(10) 0.0464(3) Uani 1 1 d . . .
F3 F 0.67106(12) 1.00554(7) 0.58164(11) 0.0467(3) Uani 1 1 d . . .
F4 F 0.97920(14) 1.09955(6) 0.80086(9) 0.0452(3) Uani 1 1 d . . .
F5 F 0.86371(13) 1.01287(7) 0.77221(10) 0.0431(3) Uani 1 1 d . . .
F6 F 1.05756(11) 0.99875(6) 0.83118(8) 0.0312(2) Uani 1 1 d . . .
F7 F 1.10298(11) 1.06863(6) 0.73797(8) 0.0349(3) Uani 1 1 d . . .
F8 F 0.95541(13) 1.05559(7) 0.58948(9) 0.0428(3) Uani 1 1 d . . .
F9 F 0.94428(14) 1.14004(6) 0.65255(10) 0.0469(3) Uani 1 1 d . . .
F10 F 1.19585(13) 0.86079(7) 0.60885(10) 0.0403(3) Uani 1 1 d . . .
F11 F 1.01342(12) 0.80778(6) 0.50799(8) 0.0334(3) Uani 1 1 d . . .
F12 F 1.01463(13) 0.91284(6) 0.53768(9) 0.0340(3) Uani 1 1 d . . .
F13 F 1.16153(13) 0.87737(7) 0.79544(8) 0.0390(3) Uani 1 1 d . . .
F14 F 1.17728(12) 0.94250(6) 0.71799(9) 0.0380(3) Uani 1 1 d . . .
F15 F 1.30613(12) 0.85669(8) 0.79203(10) 0.0499(4) Uani 1 1 d . . .
F16 F 1.22301(12) 0.74168(6) 0.69116(9) 0.0397(3) Uani 1 1 d . . .
F17 F 1.15162(14) 0.74243(6) 0.75725(9) 0.0416(3) Uani 1 1 d . . .
F18 F 1.02263(13) 0.71702(6) 0.61227(9) 0.0375(3) Uani 1 1 d . . .
F19 F 0.96035(11) 0.76930(7) 0.76328(8) 0.0399(3) Uani 1 1 d . . .
F20 F 0.85888(12) 0.77379(7) 0.80614(8) 0.0385(3) Uani 1 1 d . . .
F21 F 0.91439(14) 0.86545(7) 0.78279(9) 0.0479(4) Uani 1 1 d . . .
F22 F 0.71928(17) 0.68457(7) 0.66224(10) 0.0535(4) Uani 1 1 d . . .
F23 F 0.78245(15) 0.71253(7) 0.59508(11) 0.0518(4) Uani 1 1 d . . .
F24 F 0.58370(13) 0.72577(7) 0.52409(9) 0.0432(3) Uani 1 1 d . . .
F25 F 0.59533(13) 0.78565(8) 0.66976(10) 0.0469(3) Uani 1 1 d . . .
F26 F 0.66401(15) 0.88686(7) 0.68735(11) 0.0481(3) Uani 1 1 d . . .
F27 F 0.52036(12) 0.84332(8) 0.55016(9) 0.0421(3) Uani 1 1 d . . .
F28 F 0.53097(16) 1.01548(7) 0.33143(10) 0.0552(4) Uani 1 1 d . . .
F29 F 0.70642(15) 1.00567(8) 0.36084(10) 0.0576(4) Uani 1 1 d . . .
F30 F 0.52723(14) 0.96246(8) 0.23597(8) 0.0489(4) Uani 1 1 d . . .
F31 F 0.56644(17) 0.82598(9) 0.26361(11) 0.0679(5) Uani 1 1 d . . .
F32 F 0.73504(15) 0.80161(7) 0.40735(11) 0.0556(4) Uani 1 1 d . . .
F33 F 0.74847(15) 0.87809(9) 0.33809(11) 0.0576(4) Uani 1 1 d . . .
F34 F 0.52338(14) 0.81714(8) 0.38246(10) 0.0565(4) Uani 1 1 d . . .
F35 F 0.49865(13) 0.91757(10) 0.40832(10) 0.0540(4) Uani 1 1 d . . .
F36 F 0.40132(12) 0.88834(9) 0.26905(9) 0.0541(4) 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
Al1 O1 1.7182(13) . ?
Al1 O2 1.7251(13) . ?
Al1 O4 1.7254(13) . ?
Al1 O3 1.7292(13) . ?
S1 C6 1.7188(18) . ?
S1 C7 1.7206(18) . ?
N1 C1 1.388(2) . ?
N1 C12 1.390(2) . ?
N1 C13 1.456(2) . ?
O1 C28 1.341(2) . ?
O2 C16 1.345(2) . ?
O3 C24 1.346(2) . ?
O4 C20 1.350(2) . ?
C1 C2 1.408(2) . ?
C1 C6 1.415(2) . ?
C2 C3 1.369(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.401(2) . ?
C7 C12 1.417(2) . ?
C8 C9 1.371(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(2) . ?
C11 H11 0.9500 . ?
C13 C15 1.381(2) . ?
C13 C14 1.382(2) . ?
C14 C15 1.390(2) 3_666 ?
C14 H14 0.9500 . ?
C15 C14 1.390(2) 3_666 ?
C15 H15 0.9500 . ?
C16 C18 1.552(3) . ?
C16 C17 1.554(3) . ?
C16 C19 1.561(2) . ?
C17 F8 1.320(2) . ?
C17 F9 1.336(2) . ?
C17 F7 1.340(2) . ?
C18 F4 1.331(2) . ?
C18 F6 1.334(2) . ?
C18 F5 1.335(2) . ?
C19 F1 1.325(3) . ?
C19 F3 1.327(3) . ?
C19 F2 1.333(2) . ?
C20 C21 1.550(2) . ?
C20 C22 1.555(2) . ?
C20 C23 1.555(3) . ?
C21 F12 1.323(2) . ?
C21 F10 1.335(2) . ?
C21 F11 1.335(2) . ?
C22 F18 1.325(2) . ?
C22 F17 1.328(2) . ?
C22 F16 1.342(2) . ?
C23 F13 1.327(2) . ?
C23 F14 1.331(2) . ?
C23 F15 1.338(2) . ?
C24 C26 1.554(2) . ?
C24 C27 1.555(3) . ?
C24 C25 1.557(2) . ?
C25 F27 1.315(2) . ?
C25 F26 1.326(3) . ?
C25 F25 1.338(2) . ?
C26 F21 1.325(2) . ?
C26 F19 1.327(2) . ?
C26 F20 1.330(2) . ?
C27 F23 1.325(2) . ?
C27 F22 1.329(2) . ?
C27 F24 1.329(2) . ?
C28 C30 1.550(3) . ?
C28 C29 1.550(3) . ?
C28 C31 1.560(3) . ?
C29 F29 1.315(3) . ?
C29 F28 1.324(3) . ?
C29 F30 1.345(2) . ?
C30 F33 1.327(3) . ?
C30 F32 1.331(3) . ?
C30 F31 1.333(3) . ?
C31 F35 1.310(3) . ?
C31 F34 1.330(3) . ?
C31 F36 1.337(2) . ?

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 108.08(6) . . ?
O1 Al1 O4 113.19(6) . . ?
O2 Al1 O4 107.91(6) . . ?
O1 Al1 O3 108.01(6) . . ?
O2 Al1 O3 112.91(7) . . ?
O4 Al1 O3 106.85(6) . . ?
C6 S1 C7 103.28(8) . . ?
C1 N1 C12 125.37(14) . . ?
C1 N1 C13 116.98(13) . . ?
C12 N1 C13 117.64(13) . . ?
C28 O1 Al1 149.34(12) . . ?
C16 O2 Al1 148.58(12) . . ?
C24 O3 Al1 149.59(12) . . ?
C20 O4 Al1 149.51(11) . . ?
N1 C1 C2 119.76(15) . . ?
N1 C1 C6 122.17(15) . . ?
C2 C1 C6 118.05(16) . . ?
C3 C2 C1 120.54(17) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 120.89(19) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 119.72(18) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.38(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.40(17) . . ?
C5 C6 S1 116.04(14) . . ?
C1 C6 S1 123.56(14) . . ?
C8 C7 C12 120.31(16) . . ?
C8 C7 S1 115.83(14) . . ?
C12 C7 S1 123.85(13) . . ?
C9 C8 C7 120.21(17) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.95(17) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.94(18) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.38(17) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
N1 C12 C11 120.15(15) . . ?
N1 C12 C7 121.63(15) . . ?
C11 C12 C7 118.22(15) . . ?
C15 C13 C14 121.98(15) . . ?
C15 C13 N1 117.90(14) . . ?
C14 C13 N1 120.11(14) . . ?
C13 C14 C15 118.92(15) . 3_666 ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 3_666 . ?
C13 C15 C14 119.11(15) . 3_666 ?
C13 C15 H15 120.4 . . ?
C14 C15 H15 120.4 3_666 . ?
O2 C16 C18 108.18(14) . . ?
O2 C16 C17 109.02(15) . . ?
C18 C16 C17 109.64(15) . . ?
O2 C16 C19 112.78(14) . . ?
C18 C16 C19 108.69(15) . . ?
C17 C16 C19 108.50(15) . . ?
F8 C17 F9 108.55(16) . . ?
F8 C17 F7 106.96(17) . . ?
F9 C17 F7 106.88(16) . . ?
F8 C17 C16 110.80(16) . . ?
F9 C17 C16 112.29(17) . . ?
F7 C17 C16 111.13(15) . . ?
F4 C18 F6 107.23(16) . . ?
F4 C18 F5 107.80(16) . . ?
F6 C18 F5 106.63(16) . . ?
F4 C18 C16 113.05(16) . . ?
F6 C18 C16 110.72(15) . . ?
F5 C18 C16 111.11(15) . . ?
F1 C19 F3 107.84(17) . . ?
F1 C19 F2 108.00(17) . . ?
F3 C19 F2 108.27(18) . . ?
F1 C19 C16 110.70(17) . . ?
F3 C19 C16 110.05(16) . . ?
F2 C19 C16 111.85(16) . . ?
O4 C20 C21 110.75(14) . . ?
O4 C20 C22 107.59(14) . . ?
C21 C20 C22 109.83(14) . . ?
O4 C20 C23 110.78(14) . . ?
C21 C20 C23 108.84(15) . . ?
C22 C20 C23 109.03(15) . . ?
F12 C21 F10 108.18(15) . . ?
F12 C21 F11 107.72(16) . . ?
F10 C21 F11 106.96(15) . . ?
F12 C21 C20 110.32(14) . . ?
F10 C21 C20 112.79(16) . . ?
F11 C21 C20 110.67(15) . . ?
F18 C22 F17 107.47(16) . . ?
F18 C22 F16 107.33(16) . . ?
F17 C22 F16 108.05(16) . . ?
F18 C22 C20 110.86(15) . . ?
F17 C22 C20 110.61(15) . . ?
F16 C22 C20 112.32(16) . . ?
F13 C23 F14 107.09(16) . . ?
F13 C23 F15 107.79(17) . . ?
F14 C23 F15 107.26(17) . . ?
F13 C23 C20 110.33(16) . . ?
F14 C23 C20 111.40(16) . . ?
F15 C23 C20 112.72(16) . . ?
O3 C24 C26 111.80(14) . . ?
O3 C24 C27 109.28(15) . . ?
C26 C24 C27 108.57(15) . . ?
O3 C24 C25 108.36(14) . . ?
C26 C24 C25 109.31(15) . . ?
C27 C24 C25 109.50(15) . . ?
F27 C25 F26 108.52(17) . . ?
F27 C25 F25 107.29(16) . . ?
F26 C25 F25 106.70(17) . . ?
F27 C25 C24 110.81(15) . . ?
F26 C25 C24 110.54(16) . . ?
F25 C25 C24 112.78(16) . . ?
F21 C26 F19 106.56(16) . . ?
F21 C26 F20 108.02(16) . . ?
F19 C26 F20 107.35(15) . . ?
F21 C26 C24 110.65(15) . . ?
F19 C26 C24 110.92(15) . . ?
F20 C26 C24 113.05(15) . . ?
F23 C27 F22 108.04(18) . . ?
F23 C27 F24 106.45(17) . . ?
F22 C27 F24 106.83(16) . . ?
F23 C27 C24 110.58(16) . . ?
F22 C27 C24 113.27(16) . . ?
F24 C27 C24 111.33(16) . . ?
O1 C28 C30 110.75(15) . . ?
O1 C28 C29 107.76(15) . . ?
C30 C28 C29 108.77(16) . . ?
O1 C28 C31 111.09(15) . . ?
C30 C28 C31 109.48(17) . . ?
C29 C28 C31 108.91(16) . . ?
F29 C29 F28 108.91(19) . . ?
F29 C29 F30 107.02(18) . . ?
F28 C29 F30 106.66(17) . . ?
F29 C29 C28 110.98(17) . . ?
F28 C29 C28 111.83(17) . . ?
F30 C29 C28 111.23(17) . . ?
F33 C30 F32 107.3(2) . . ?
F33 C30 F31 107.9(2) . . ?
F32 C30 F31 107.4(2) . . ?
F33 C30 C28 111.52(19) . . ?
F32 C30 C28 109.79(18) . . ?
F31 C30 C28 112.66(19) . . ?
F35 C31 F34 107.76(19) . . ?
F35 C31 F36 108.19(19) . . ?
F34 C31 F36 107.25(19) . . ?
F35 C31 C28 110.49(18) . . ?
F34 C31 C28 110.84(18) . . ?
F36 C31 C28 112.14(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C28 -159.0(2) . . . . ?
O4 Al1 O1 C28 81.5(2) . . . . ?
O3 Al1 O1 C28 -36.6(3) . . . . ?
O1 Al1 O2 C16 35.3(2) . . . . ?
O4 Al1 O2 C16 158.1(2) . . . . ?
O3 Al1 O2 C16 -84.1(2) . . . . ?
O1 Al1 O3 C24 171.2(2) . . . . ?
O2 Al1 O3 C24 -69.3(2) . . . . ?
O4 Al1 O3 C24 49.1(3) . . . . ?
O1 Al1 O4 C20 81.2(2) . . . . ?
O2 Al1 O4 C20 -38.4(2) . . . . ?
O3 Al1 O4 C20 -160.0(2) . . . . ?
C12 N1 C1 C2 176.13(16) . . . . ?
C13 N1 C1 C2 -4.2(2) . . . . ?
C12 N1 C1 C6 -2.2(2) . . . . ?
C13 N1 C1 C6 177.43(15) . . . . ?
N1 C1 C2 C3 -178.67(18) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C4 C5 C6 S1 -179.42(17) . . . . ?
N1 C1 C6 C5 178.28(16) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
N1 C1 C6 S1 -1.5(2) . . . . ?
C2 C1 C6 S1 -179.90(14) . . . . ?
C7 S1 C6 C5 -177.10(14) . . . . ?
C7 S1 C6 C1 2.72(17) . . . . ?
C6 S1 C7 C8 178.61(14) . . . . ?
C6 S1 C7 C12 -0.94(17) . . . . ?
C12 C7 C8 C9 0.6(3) . . . . ?
S1 C7 C8 C9 -178.99(15) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C1 N1 C12 C11 -176.79(15) . . . . ?
C13 N1 C12 C11 3.6(2) . . . . ?
C1 N1 C12 C7 4.1(2) . . . . ?
C13 N1 C12 C7 -175.53(14) . . . . ?
C10 C11 C12 N1 -178.59(16) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C8 C7 C12 N1 178.32(16) . . . . ?
S1 C7 C12 N1 -2.2(2) . . . . ?
C8 C7 C12 C11 -0.8(2) . . . . ?
S1 C7 C12 C11 178.73(13) . . . . ?
C1 N1 C13 C15 -85.09(19) . . . . ?
C12 N1 C13 C15 94.58(18) . . . . ?
C1 N1 C13 C14 93.81(19) . . . . ?
C12 N1 C13 C14 -86.53(19) . . . . ?
C15 C13 C14 C15 0.1(3) . . . 3_666 ?
N1 C13 C14 C15 -178.79(15) . . . 3_666 ?
C14 C13 C15 C14 -0.1(3) . . . 3_666 ?
N1 C13 C15 C14 178.81(15) . . . 3_666 ?
Al1 O2 C16 C18 133.9(2) . . . . ?
Al1 O2 C16 C17 -107.0(2) . . . . ?
Al1 O2 C16 C19 13.6(3) . . . . ?
O2 C16 C17 F8 44.2(2) . . . . ?
C18 C16 C17 F8 162.46(15) . . . . ?
C19 C16 C17 F8 -78.98(19) . . . . ?
O2 C16 C17 F9 165.77(15) . . . . ?
C18 C16 C17 F9 -75.98(19) . . . . ?
C19 C16 C17 F9 42.6(2) . . . . ?
O2 C16 C17 F7 -74.57(19) . . . . ?
C18 C16 C17 F7 43.7(2) . . . . ?
C19 C16 C17 F7 162.25(16) . . . . ?
O2 C16 C18 F4 160.73(15) . . . . ?
C17 C16 C18 F4 42.0(2) . . . . ?
C19 C16 C18 F4 -76.5(2) . . . . ?
O2 C16 C18 F6 40.4(2) . . . . ?
C17 C16 C18 F6 -78.39(19) . . . . ?
C19 C16 C18 F6 163.16(15) . . . . ?
O2 C16 C18 F5 -77.91(18) . . . . ?
C17 C16 C18 F5 163.32(15) . . . . ?
C19 C16 C18 F5 44.9(2) . . . . ?
O2 C16 C19 F1 -79.2(2) . . . . ?
C18 C16 C19 F1 160.88(16) . . . . ?
C17 C16 C19 F1 41.7(2) . . . . ?
O2 C16 C19 F3 39.9(2) . . . . ?
C18 C16 C19 F3 -80.01(19) . . . . ?
C17 C16 C19 F3 160.83(16) . . . . ?
O2 C16 C19 F2 160.34(17) . . . . ?
C18 C16 C19 F2 40.4(2) . . . . ?
C17 C16 C19 F2 -78.8(2) . . . . ?
Al1 O4 C20 C21 -68.4(3) . . . . ?
Al1 O4 C20 C22 171.54(18) . . . . ?
Al1 O4 C20 C23 52.4(3) . . . . ?
O4 C20 C21 F12 46.8(2) . . . . ?
C22 C20 C21 F12 165.48(15) . . . . ?
C23 C20 C21 F12 -75.23(18) . . . . ?
O4 C20 C21 F10 167.88(14) . . . . ?
C22 C20 C21 F10 -73.43(19) . . . . ?
C23 C20 C21 F10 45.86(19) . . . . ?
O4 C20 C21 F11 -72.34(18) . . . . ?
C22 C20 C21 F11 46.35(19) . . . . ?
C23 C20 C21 F11 165.65(14) . . . . ?
O4 C20 C22 F18 46.2(2) . . . . ?
C21 C20 C22 F18 -74.38(19) . . . . ?
C23 C20 C22 F18 166.45(15) . . . . ?
O4 C20 C22 F17 -72.88(19) . . . . ?
C21 C20 C22 F17 166.50(16) . . . . ?
C23 C20 C22 F17 47.3(2) . . . . ?
O4 C20 C22 F16 166.31(15) . . . . ?
C21 C20 C22 F16 45.7(2) . . . . ?
C23 C20 C22 F16 -73.5(2) . . . . ?
O4 C20 C23 F13 38.4(2) . . . . ?
C21 C20 C23 F13 160.40(15) . . . . ?
C22 C20 C23 F13 -79.81(18) . . . . ?
O4 C20 C23 F14 -80.40(19) . . . . ?
C21 C20 C23 F14 41.6(2) . . . . ?
C22 C20 C23 F14 161.38(15) . . . . ?
O4 C20 C23 F15 158.96(16) . . . . ?
C21 C20 C23 F15 -79.0(2) . . . . ?
C22 C20 C23 F15 40.7(2) . . . . ?
Al1 O3 C24 C26 13.5(3) . . . . ?
Al1 O3 C24 C27 -106.7(2) . . . . ?
Al1 O3 C24 C25 134.0(2) . . . . ?
O3 C24 C25 F27 47.0(2) . . . . ?
C26 C24 C25 F27 169.02(16) . . . . ?
C27 C24 C25 F27 -72.2(2) . . . . ?
O3 C24 C25 F26 -73.39(19) . . . . ?
C26 C24 C25 F26 48.7(2) . . . . ?
C27 C24 C25 F26 167.49(16) . . . . ?
O3 C24 C25 F25 167.26(16) . . . . ?
C26 C24 C25 F25 -70.7(2) . . . . ?
C27 C24 C25 F25 48.1(2) . . . . ?
O3 C24 C26 F21 46.4(2) . . . . ?
C27 C24 C26 F21 167.02(16) . . . . ?
C25 C24 C26 F21 -73.59(19) . . . . ?
O3 C24 C26 F19 -71.67(19) . . . . ?
C27 C24 C26 F19 48.97(19) . . . . ?
C25 C24 C26 F19 168.36(15) . . . . ?
O3 C24 C26 F20 167.69(15) . . . . ?
C27 C24 C26 F20 -71.7(2) . . . . ?
C25 C24 C26 F20 47.7(2) . . . . ?
O3 C24 C27 F23 48.0(2) . . . . ?
C26 C24 C27 F23 -74.21(19) . . . . ?
C25 C24 C27 F23 166.51(16) . . . . ?
O3 C24 C27 F22 169.42(16) . . . . ?
C26 C24 C27 F22 47.2(2) . . . . ?
C25 C24 C27 F22 -72.0(2) . . . . ?
O3 C24 C27 F24 -70.16(19) . . . . ?
C26 C24 C27 F24 167.66(15) . . . . ?
C25 C24 C27 F24 48.4(2) . . . . ?
Al1 O1 C28 C30 -70.7(3) . . . . ?
Al1 O1 C28 C29 170.47(19) . . . . ?
Al1 O1 C28 C31 51.2(3) . . . . ?
O1 C28 C29 F29 43.0(2) . . . . ?
C30 C28 C29 F29 -77.2(2) . . . . ?
C31 C28 C29 F29 163.57(18) . . . . ?
O1 C28 C29 F28 -78.9(2) . . . . ?
C30 C28 C29 F28 160.99(17) . . . . ?
C31 C28 C29 F28 41.7(2) . . . . ?
O1 C28 C29 F30 161.98(17) . . . . ?
C30 C28 C29 F30 41.9(2) . . . . ?
C31 C28 C29 F30 -77.4(2) . . . . ?
O1 C28 C30 F33 -74.7(2) . . . . ?
C29 C28 C30 F33 43.6(2) . . . . ?
C31 C28 C30 F33 162.47(17) . . . . ?
O1 C28 C30 F32 44.1(2) . . . . ?
C29 C28 C30 F32 162.37(18) . . . . ?
C31 C28 C30 F32 -78.7(2) . . . . ?
O1 C28 C30 F31 163.81(19) . . . . ?
C29 C28 C30 F31 -77.9(2) . . . . ?
C31 C28 C30 F31 41.0(3) . . . . ?
O1 C28 C31 F35 41.2(2) . . . . ?
C30 C28 C31 F35 163.85(17) . . . . ?
C29 C28 C31 F35 -77.3(2) . . . . ?
O1 C28 C31 F34 -78.2(2) . . . . ?
C30 C28 C31 F34 44.5(2) . . . . ?
C29 C28 C31 F34 163.29(17) . . . . ?
O1 C28 C31 F36 162.00(18) . . . . ?
C30 C28 C31 F36 -75.4(2) . . . . ?
C29 C28 C31 F36 43.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1046928'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C16 Al F36 O4), C36 H24 N2 S2, 1.80(C H2 Cl2)'
_chemical_formula_sum            'C69.80 H27.60 Al2 Cl3.61 F72 N2 O8 S2'
_chemical_formula_weight         2636.02

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '
_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                   13.604(3)
_cell_length_b                   20.135(5)
_cell_length_c                   16.634(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.113(4)
_cell_angle_gamma                90.00
_cell_volume                     4549.7(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7400
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.76

_exptl_crystal_description       flake
_exptl_crystal_colour            purple-red
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2583
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8863
_exptl_absorpt_correction_T_max  0.9267
_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  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39754
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_sigmaI/netI    0.0895
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.61
_reflns_number_total             10470
_reflns_number_gt                5711
_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)+(0.1200P)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_number_reflns         10470
_refine_ls_number_parameters     1327
_refine_ls_number_restraints     2673
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.1031
_refine_ls_wR_factor_ref         0.2887
_refine_ls_wR_factor_gt          0.2636
_refine_ls_goodness_of_fit_ref   1.405
_refine_ls_restrained_S_all      1.445
_refine_ls_shift/su_max          0.006
_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
C36 C 0.5048(19) 1.0221(13) 0.501(2) 0.132(6) Uani 0.310(7) 1 d PDU . 5
H36A H 0.4964 1.0596 0.5352 0.158 Uiso 0.310(7) 1 d PR . 5
H36B H 0.5447 1.0352 0.4574 0.158 Uiso 0.310(7) 1 d PR . 5
Cl2 Cl 0.3947(9) 0.9952(7) 0.4649(7) 0.141(5) Uani 0.310(7) 1 d PDU . 5
Cl3 Cl 0.5558(10) 0.9578(8) 0.5525(7) 0.128(5) Uani 0.310(7) 1 d PDU . 5
C36' C 0.404(4) 0.898(7) 0.484(9) 0.173(15) Uani 0.092(8) 1 d PDU A 6
H36C H 0.3981 0.8501 0.4955 0.207 Uiso 0.092(8) 1 calc PR A 6
H36D H 0.4052 0.9041 0.4247 0.207 Uiso 0.092(8) 1 calc PR A 6
Cl2' Cl 0.311(3) 0.941(3) 0.521(3) 0.207(17) Uani 0.092(8) 1 d PDU A 6
Cl3' Cl 0.506(3) 0.930(2) 0.530(2) 0.146(10) Uani 0.092(8) 1 d PDU A 6
C17A C 0.1402(3) 1.0046(2) 0.3284(3) 0.0310(9) Uani 0.50 1 d PDU B 3
C18A C 0.1805(8) 0.9770(5) 0.3991(6) 0.030(2) Uani 0.50 1 d PDU B 3
H18A H 0.2452 0.9579 0.4000 0.036 Uiso 0.50 1 d PR B 3
C19A C 0.1270(8) 0.9765(5) 0.4681(6) 0.030(2) Uani 0.50 1 d PDU B 3
H19A H 0.1557 0.9604 0.5184 0.036 Uiso 0.50 1 d PR B 3
C20A C 0.0313(14) 1.0031(14) 0.4655(11) 0.027(2) Uani 0.50 1 d PDU . 3
C21A C -0.0071(9) 1.0306(6) 0.3935(9) 0.027(2) Uani 0.50 1 d PDU B 3
H21A H -0.0717 1.0500 0.3914 0.032 Uiso 0.50 1 d PR B 3
C22A C 0.0474(8) 1.0329(6) 0.3254(9) 0.028(2) Uani 0.50 1 d PDU B 3
H22A H 0.0225 1.0545 0.2770 0.033 Uiso 0.50 1 d PR B 3
C17B C 0.1402(3) 1.0046(2) 0.3284(3) 0.0310(9) Uani 0.50 1 d PDU B 4
C18B C 0.1637(8) 0.9576(5) 0.3862(6) 0.029(2) Uani 0.50 1 d PDU B 4
H18B H 0.2149 0.9256 0.3795 0.035 Uiso 0.50 1 d PR B 4
C19B C 0.1076(8) 0.9565(5) 0.4531(6) 0.030(2) Uani 0.50 1 d PDU B 4
H19B H 0.1256 0.9255 0.4952 0.036 Uiso 0.50 1 d PR B 4
C20B C 0.0278(15) 0.9991(13) 0.4621(12) 0.027(2) Uani 0.50 1 d PDU . 4
C21B C 0.0069(10) 1.0449(6) 0.4008(9) 0.029(2) Uani 0.50 1 d PDU B 4
H21B H -0.0494 1.0733 0.4040 0.035 Uiso 0.50 1 d PR B 4
C22B C 0.0624(8) 1.0476(6) 0.3332(9) 0.030(2) Uani 0.50 1 d PDU B 4
H22B H 0.0461 1.0790 0.2912 0.036 Uiso 0.50 1 d PR B 4
C23A C 0.2282(4) 0.9541(3) 0.1279(3) 0.0413(12) Uani 1 1 d . . .
C24A C 0.1794(3) 0.9552(2) 0.1994(3) 0.0371(11) Uani 1 1 d . B .
C25A C 0.1105(4) 0.9056(3) 0.2134(3) 0.0478(13) Uani 1 1 d . . .
H25A H 0.0759 0.9063 0.2615 0.057 Uiso 1 1 calc R . .
C26A C 0.0922(4) 0.8556(3) 0.1578(4) 0.0565(15) Uani 1 1 d . . .
H26A H 0.0470 0.8211 0.1685 0.068 Uiso 1 1 calc R . .
C27A C 0.1410(5) 0.8558(3) 0.0854(4) 0.0563(16) Uani 1 1 d . . .
H27A H 0.1264 0.8224 0.0462 0.068 Uiso 1 1 calc R . .
C28A C 0.2073(4) 0.9024(3) 0.0714(3) 0.0503(14) Uani 1 1 d . . .
H28A H 0.2411 0.9010 0.0229 0.060 Uiso 1 1 calc R . .
C29A C 0.3176(4) 1.0653(3) 0.1807(3) 0.0416(12) Uani 1 1 d . . .
C30A C 0.2635(3) 1.0575(2) 0.2495(3) 0.0356(11) Uani 1 1 d . B .
C31A C 0.2765(4) 1.1050(3) 0.3115(3) 0.0482(13) Uani 1 1 d . . .
H31A H 0.2398 1.1012 0.3583 0.058 Uiso 1 1 calc R . .
C32A C 0.3406(5) 1.1560(3) 0.3051(4) 0.0609(16) Uani 1 1 d . . .
H32A H 0.3484 1.1873 0.3477 0.073 Uiso 1 1 calc R . .
C33A C 0.3954(5) 1.1635(3) 0.2370(4) 0.0638(17) Uani 1 1 d . . .
H33A H 0.4410 1.1990 0.2336 0.077 Uiso 1 1 calc R . .
C34A C 0.3823(4) 1.1197(3) 0.1764(4) 0.0568(16) Uani 1 1 d . . .
H34A H 0.4178 1.1256 0.1292 0.068 Uiso 1 1 calc R . .
N1A N 0.1973(3) 1.00618(19) 0.2567(2) 0.0332(9) Uani 1 1 d . . .
S1A S 0.31227(11) 1.01231(8) 0.10135(8) 0.0553(4) Uani 1 1 d . . .
Al1 Al 0.3294(6) 0.1694(4) 0.7611(5) 0.034(2) Uani 0.526(3) 1 d PDU C 1
O1 O 0.4482(5) 0.1963(4) 0.7649(5) 0.0466(18) Uani 0.526(3) 1 d PDU C 1
C1 C 0.5321(6) 0.2134(4) 0.7322(5) 0.0514(18) Uani 0.526(3) 1 d PDU C 1
C2 C 0.5638(7) 0.1543(5) 0.6781(6) 0.063(2) Uani 0.526(3) 1 d PDU C 1
C3 C 0.5177(8) 0.2763(5) 0.6802(7) 0.056(2) Uani 0.526(3) 1 d PDU C 1
C4 C 0.6128(7) 0.2246(5) 0.7996(6) 0.069(3) Uani 0.526(3) 1 d PDU C 1
F1 F 0.6306(7) 0.1726(4) 0.6277(5) 0.073(2) Uani 0.526(3) 1 d PDU C 1
F2 F 0.4874(6) 0.1297(3) 0.6351(4) 0.0699(19) Uani 0.526(3) 1 d PDU C 1
F3 F 0.6027(8) 0.1051(5) 0.7224(8) 0.073(3) Uani 0.526(3) 1 d PDU C 1
F4 F 0.6029(7) 0.3040(5) 0.6624(6) 0.067(2) Uani 0.526(3) 1 d PDU C 1
F5 F 0.4662(9) 0.3234(6) 0.7154(11) 0.069(3) Uani 0.526(3) 1 d PDU C 1
F6 F 0.4694(7) 0.2621(7) 0.6108(6) 0.054(3) Uani 0.526(3) 1 d PDU C 1
F7 F 0.7016(4) 0.2203(5) 0.7682(6) 0.087(2) Uani 0.526(3) 1 d PDU C 1
F8 F 0.6086(6) 0.1791(5) 0.8555(5) 0.083(3) Uani 0.526(3) 1 d PDU C 1
F9 F 0.6025(6) 0.2849(4) 0.8317(5) 0.085(2) Uani 0.526(3) 1 d PDU C 1
O2 O 0.2795(6) 0.1905(3) 0.8493(4) 0.0434(17) Uani 0.526(3) 1 d PDU C 1
C5 C 0.2626(6) 0.2353(4) 0.9076(5) 0.0444(17) Uani 0.526(3) 1 d PDU C 1
C6 C 0.3591(8) 0.2487(5) 0.9580(6) 0.065(3) Uani 0.526(3) 1 d PDU C 1
C7 C 0.1878(8) 0.2052(5) 0.9627(6) 0.061(2) Uani 0.526(3) 1 d PDU C 1
C8 C 0.2240(9) 0.2998(5) 0.8702(7) 0.065(2) Uani 0.526(3) 1 d PDU C 1
F10 F 0.3415(8) 0.2753(5) 1.0303(5) 0.079(3) Uani 0.526(3) 1 d PDU C 1
F11 F 0.4084(9) 0.1918(5) 0.9708(7) 0.087(4) Uani 0.526(3) 1 d PDU C 1
F12 F 0.4167(6) 0.2908(4) 0.9182(6) 0.086(2) Uani 0.526(3) 1 d PDU C 1
F13 F 0.1471(8) 0.2525(5) 1.0075(6) 0.101(3) Uani 0.526(3) 1 d PDU C 1
F14 F 0.1142(5) 0.1758(4) 0.9168(5) 0.073(2) Uani 0.526(3) 1 d PDU C 1
F15 F 0.2315(10) 0.1589(6) 1.0112(6) 0.074(3) Uani 0.526(3) 1 d PDU C 1
F16 F 0.2336(9) 0.3518(5) 0.9210(7) 0.086(3) Uani 0.526(3) 1 d PDU C 1
F17 F 0.2757(9) 0.3174(4) 0.8067(5) 0.063(2) Uani 0.526(3) 1 d PDU C 1
F18 F 0.1274(9) 0.2936(9) 0.8468(10) 0.085(4) Uani 0.526(3) 1 d PDU C 1
O3 O 0.3196(8) 0.0849(3) 0.7516(5) 0.048(2) Uani 0.526(3) 1 d PDU C 1
C9 C 0.3271(7) 0.0244(5) 0.7834(5) 0.059(2) Uani 0.526(3) 1 d PDU C 1
C10 C 0.3760(8) 0.0244(6) 0.8690(6) 0.068(2) Uani 0.526(3) 1 d PDU C 1
C11 C 0.3911(8) -0.0199(5) 0.7296(6) 0.068(3) Uani 0.526(3) 1 d PDU C 1
C12 C 0.2214(8) -0.0065(5) 0.7853(7) 0.078(3) Uani 0.526(3) 1 d PDU C 1
F19 F 0.4113(12) -0.0351(6) 0.8911(11) 0.088(4) Uani 0.526(3) 1 d PDU C 1
F20 F 0.4514(8) 0.0670(4) 0.8728(6) 0.091(3) Uani 0.526(3) 1 d PDU C 1
F21 F 0.3099(9) 0.0414(5) 0.9202(5) 0.108(3) Uani 0.526(3) 1 d PDU C 1
F22 F 0.3800(11) -0.0838(5) 0.7533(9) 0.096(4) Uani 0.526(3) 1 d PDU C 1
F23 F 0.3595(7) -0.0126(5) 0.6517(4) 0.086(3) Uani 0.526(3) 1 d PDU C 1
F24 F 0.4857(5) -0.0011(4) 0.7406(5) 0.079(2) Uani 0.526(3) 1 d PDU C 1
F25 F 0.2207(12) -0.0552(6) 0.8422(8) 0.112(4) Uani 0.526(3) 1 d PDU C 1
F26 F 0.1628(7) 0.0417(5) 0.8143(7) 0.099(3) Uani 0.526(3) 1 d PDU C 1
F27 F 0.1872(6) -0.0272(4) 0.7162(7) 0.099(3) Uani 0.526(3) 1 d PDU C 1
O4 O 0.2705(7) 0.2034(5) 0.6769(5) 0.046(2) Uani 0.526(3) 1 d PDU C 1
C13 C 0.1954(7) 0.2031(5) 0.6200(5) 0.0324(16) Uani 0.526(3) 1 d PDU C 1
C14 C 0.1699(10) 0.2767(6) 0.5966(7) 0.049(2) Uani 0.526(3) 1 d PDU C 1
C15 C 0.2279(8) 0.1666(6) 0.5433(6) 0.054(2) Uani 0.526(3) 1 d PDU C 1
C16 C 0.1050(8) 0.1686(6) 0.6511(6) 0.048(2) Uani 0.526(3) 1 d PDU C 1
F28 F 0.1349(11) 0.2815(8) 0.5212(7) 0.057(3) Uani 0.526(3) 1 d PDU C 1
F29 F 0.2481(11) 0.3151(7) 0.6057(11) 0.054(3) Uani 0.526(3) 1 d PDU C 1
F30 F 0.1030(10) 0.3004(7) 0.6444(8) 0.056(3) Uani 0.526(3) 1 d PDU C 1
F31 F 0.1504(7) 0.1523(5) 0.4934(6) 0.066(3) Uani 0.526(3) 1 d PDU C 1
F32 F 0.2680(10) 0.1100(5) 0.5595(7) 0.088(4) Uani 0.526(3) 1 d PDU C 1
F33 F 0.2832(9) 0.2051(6) 0.5005(6) 0.087(3) Uani 0.526(3) 1 d PDU C 1
F34 F 0.0225(7) 0.1837(6) 0.6117(6) 0.068(3) Uani 0.526(3) 1 d PDU C 1
F35 F 0.0919(6) 0.1831(6) 0.7263(4) 0.062(2) Uani 0.526(3) 1 d PDU C 1
F36 F 0.1132(14) 0.1038(6) 0.6515(12) 0.083(4) Uani 0.526(3) 1 d PDU C 1
Al1' Al 0.3280(6) 0.1709(4) 0.7637(5) 0.0238(19) Uani 0.474(3) 1 d PDU C 2
O1' O 0.4469(5) 0.1742(4) 0.7348(5) 0.0416(18) Uani 0.474(3) 1 d PDU C 2
C1' C 0.5332(7) 0.2084(5) 0.7356(5) 0.0522(19) Uani 0.474(3) 1 d PDU C 2
C2' C 0.6062(7) 0.1654(6) 0.6878(6) 0.063(3) Uani 0.474(3) 1 d PDU C 2
C3' C 0.5181(9) 0.2756(5) 0.6932(7) 0.055(2) Uani 0.474(3) 1 d PDU C 2
C4' C 0.5771(7) 0.2173(6) 0.8219(6) 0.063(3) Uani 0.474(3) 1 d PDU C 2
F1' F 0.6855(6) 0.1978(5) 0.6701(6) 0.088(3) Uani 0.474(3) 1 d PDU C 2
F2' F 0.5607(8) 0.1420(5) 0.6201(5) 0.076(2) Uani 0.474(3) 1 d PDU C 2
F3' F 0.6345(10) 0.1131(6) 0.7323(9) 0.080(4) Uani 0.474(3) 1 d PDU C 2
F4' F 0.5977(7) 0.3145(5) 0.7030(6) 0.067(3) Uani 0.474(3) 1 d PDU C 2
F5' F 0.4417(9) 0.3081(6) 0.7204(11) 0.059(3) Uani 0.474(3) 1 d PDU C 2
F6' F 0.5030(9) 0.2688(8) 0.6141(7) 0.062(3) Uani 0.474(3) 1 d PDU C 2
F7' F 0.6742(6) 0.2281(5) 0.8236(6) 0.082(3) Uani 0.474(3) 1 d PDU C 2
F8' F 0.5623(7) 0.1626(5) 0.8650(5) 0.080(3) Uani 0.474(3) 1 d PDU C 2
F9' F 0.5356(6) 0.2681(4) 0.8567(5) 0.075(2) Uani 0.474(3) 1 d PDU C 2
O2' O 0.3223(6) 0.2117(4) 0.8534(4) 0.0434(19) Uani 0.474(3) 1 d PDU C 2
C5' C 0.2675(7) 0.2387(5) 0.9101(6) 0.0460(18) Uani 0.474(3) 1 d PDU C 2
C6' C 0.3398(8) 0.2584(6) 0.9827(6) 0.061(3) Uani 0.474(3) 1 d PDU C 2
C7' C 0.1911(8) 0.1913(5) 0.9384(6) 0.057(2) Uani 0.474(3) 1 d PDU C 2
C8' C 0.2187(9) 0.3027(5) 0.8772(8) 0.066(2) Uani 0.474(3) 1 d PDU C 2
F10' F 0.2920(8) 0.2727(6) 1.0474(5) 0.081(3) Uani 0.474(3) 1 d PDU C 2
F11' F 0.4024(8) 0.2080(5) 0.9997(5) 0.057(2) Uani 0.474(3) 1 d PDU C 2
F12' F 0.3938(7) 0.3111(4) 0.9627(6) 0.073(2) Uani 0.474(3) 1 d PDU C 2
F13' F 0.1181(6) 0.2240(5) 0.9753(6) 0.075(2) Uani 0.474(3) 1 d PDU C 2
F14' F 0.1466(5) 0.1591(4) 0.8737(5) 0.068(2) Uani 0.474(3) 1 d PDU C 2
F15' F 0.2316(12) 0.1442(6) 0.9871(8) 0.079(4) Uani 0.474(3) 1 d PDU C 2
F16' F 0.1910(9) 0.3432(6) 0.9357(8) 0.090(4) Uani 0.474(3) 1 d PDU C 2
F17' F 0.2822(11) 0.3377(6) 0.8349(7) 0.087(3) Uani 0.474(3) 1 d PDU C 2
F18' F 0.1374(9) 0.2874(9) 0.8302(10) 0.069(4) Uani 0.474(3) 1 d PDU C 2
O3' O 0.2946(8) 0.0892(4) 0.7739(7) 0.050(3) Uani 0.474(3) 1 d PDU C 2
C9' C 0.3110(7) 0.0253(5) 0.7933(6) 0.061(2) Uani 0.474(3) 1 d PDU C 2
C10' C 0.3952(8) 0.0191(6) 0.8584(7) 0.069(3) Uani 0.474(3) 1 d PDU C 2
C11' C 0.3340(9) -0.0139(5) 0.7173(7) 0.078(3) Uani 0.474(3) 1 d PDU C 2
C12' C 0.2156(8) -0.0036(6) 0.8286(7) 0.078(3) Uani 0.474(3) 1 d PDU C 2
F19' F 0.3947(14) -0.0391(5) 0.8959(10) 0.078(4) Uani 0.474(3) 1 d PDU C 2
F20' F 0.3912(8) 0.0658(4) 0.9129(5) 0.071(2) Uani 0.474(3) 1 d PDU C 2
F21' F 0.4800(6) 0.0264(5) 0.8212(6) 0.088(3) Uani 0.474(3) 1 d PDU C 2
F22' F 0.3775(12) -0.0727(5) 0.7308(8) 0.088(4) Uani 0.474(3) 1 d PDU C 2
F23' F 0.3968(8) 0.0236(5) 0.6724(6) 0.095(3) Uani 0.474(3) 1 d PDU C 2
F24' F 0.2462(8) -0.0218(4) 0.6724(5) 0.092(3) Uani 0.474(3) 1 d PDU C 2
F25' F 0.2159(13) -0.0708(5) 0.8196(10) 0.103(4) Uani 0.474(3) 1 d PDU C 2
F26' F 0.1356(6) 0.0166(5) 0.7887(6) 0.066(3) Uani 0.474(3) 1 d PDU C 2
F27' F 0.2119(9) 0.0142(6) 0.9060(5) 0.109(3) Uani 0.474(3) 1 d PDU C 2
O4' O 0.2504(7) 0.2068(6) 0.6929(5) 0.040(2) Uani 0.474(3) 1 d PDU C 2
C13' C 0.1961(7) 0.2045(6) 0.6222(6) 0.0331(17) Uani 0.474(3) 1 d PDU C 2
C14' C 0.1711(10) 0.2785(6) 0.5988(8) 0.049(2) Uani 0.474(3) 1 d PDU C 2
C15' C 0.2547(9) 0.1720(6) 0.5562(6) 0.051(2) Uani 0.474(3) 1 d PDU C 2
C16' C 0.1001(8) 0.1666(7) 0.6332(7) 0.049(2) Uani 0.474(3) 1 d PDU C 2
F28' F 0.1104(12) 0.2819(10) 0.5350(8) 0.066(4) Uani 0.474(3) 1 d PDU C 2
F29' F 0.2523(12) 0.3110(9) 0.5864(12) 0.058(4) Uani 0.474(3) 1 d PDU C 2
F30' F 0.1272(12) 0.3070(9) 0.6599(10) 0.070(4) Uani 0.474(3) 1 d PDU C 2
F31' F 0.1981(9) 0.1568(7) 0.4916(6) 0.079(3) Uani 0.474(3) 1 d PDU C 2
F32' F 0.2997(10) 0.1188(6) 0.5820(8) 0.085(4) Uani 0.474(3) 1 d PDU C 2
F33' F 0.3207(8) 0.2122(7) 0.5282(7) 0.083(3) Uani 0.474(3) 1 d PDU C 2
F34' F 0.0351(8) 0.1746(8) 0.5734(7) 0.085(4) Uani 0.474(3) 1 d PDU C 2
F35' F 0.0580(9) 0.1871(8) 0.6974(7) 0.098(4) Uani 0.474(3) 1 d PDU C 2
F36' F 0.1141(15) 0.1027(5) 0.6400(11) 0.069(4) Uani 0.474(3) 1 d PDU C 2
C35 C 0.9577(9) 0.9821(7) 0.0335(8) 0.076(4) Uani 0.50 1 d PD . .
H35A H 0.8886 0.9909 0.0360 0.091 Uiso 0.50 1 d PR . .
H35B H 0.9746 0.9482 0.0724 0.091 Uiso 0.50 1 d PR . .
Cl1 Cl 1.02077(15) 1.05087(10) 0.06195(14) 0.0866(6) Uani 1 1 d 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
C36 C36 0.90(6) 3_676 ?
C36 Cl3 1.24(2) 3_676 ?
C36 Cl2 1.49(2) 3_676 ?
C36 Cl2 1.67(2) . ?
C36 Cl3 1.68(2) . ?
C36 H36A 0.9601 . ?
C36 H36B 0.9601 . ?
Cl2 Cl3 1.206(19) 3_676 ?
Cl2 C36 1.49(2) 3_676 ?
Cl3 Cl2 1.206(19) 3_676 ?
Cl3 C36 1.24(2) 3_676 ?
C36' Cl3' 1.67(2) . ?
C36' Cl2' 1.68(2) . ?
C36' H36C 0.9900 . ?
C36' H36D 0.9900 . ?
C17A C22A 1.383(11) . ?
C17A C18A 1.387(10) . ?
C17A N1A 1.459(5) . ?
C18A C19A 1.392(11) . ?
C18A H18A 0.9599 . ?
C18A H18B 1.1895 . ?
C19A C20A 1.405(12) . ?
C19A H19A 0.9600 . ?
C19A H19B 1.1217 . ?
C20A C21A 1.395(12) . ?
C20A C20A 1.47(3) 3_576 ?
C21A C22A 1.389(11) . ?
C21A H21A 0.9600 . ?
C21A H21B 1.0542 . ?
C22A H22A 0.9601 . ?
C22A H22B 1.0880 . ?
C18B C19B 1.383(11) . ?
C18B H18A 1.1193 . ?
C18B H18B 0.9600 . ?
C19B C20B 1.398(12) . ?
C19B H19A 1.2387 . ?
C19B H19B 0.9600 . ?
C20B C21B 1.393(12) . ?
C20B C20B 1.51(3) 3_576 ?
C21B C22B 1.388(12) . ?
C21B H21A 1.0766 . ?
C21B H21B 0.9601 . ?
C22B H22A 1.0648 . ?
C22B H22B 0.9600 . ?
C23A C24A 1.393(7) . ?
C23A C28A 1.422(8) . ?
C23A S1A 1.712(6) . ?
C24A C25A 1.398(7) . ?
C24A N1A 1.413(6) . ?
C25A C26A 1.380(8) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.406(8) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.331(9) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.403(7) . ?
C29A C34A 1.409(8) . ?
C29A S1A 1.696(6) . ?
C30A N1A 1.381(6) . ?
C30A C31A 1.410(7) . ?
C31A C32A 1.356(8) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.397(8) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.344(9) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
Al1 O1 1.702(9) . ?
Al1 O2 1.703(9) . ?
Al1 O3 1.715(9) . ?
Al1 O4 1.718(9) . ?
O1 C1 1.336(10) . ?
C1 C3 1.541(11) . ?
C1 C4 1.543(11) . ?
C1 C2 1.567(11) . ?
C2 F1 1.322(10) . ?
C2 F2 1.325(10) . ?
C2 F3 1.327(11) . ?
C3 F6 1.328(11) . ?
C3 F5 1.333(11) . ?
C3 F4 1.334(11) . ?
C4 F8 1.309(11) . ?
C4 F9 1.336(11) . ?
C4 F7 1.344(11) . ?
O2 C5 1.353(10) . ?
C5 C8 1.521(11) . ?
C5 C7 1.531(11) . ?
C5 C6 1.542(11) . ?
C6 F11 1.338(11) . ?
C6 F10 1.349(10) . ?
C6 F12 1.352(11) . ?
C7 F13 1.345(11) . ?
C7 F15 1.350(11) . ?
C7 F14 1.361(10) . ?
C8 F17 1.347(11) . ?
C8 F16 1.347(11) . ?
C8 F18 1.356(11) . ?
O3 C9 1.328(10) . ?
C9 C10 1.538(11) . ?
C9 C11 1.561(12) . ?
C9 C12 1.568(12) . ?
C10 F21 1.317(11) . ?
C10 F19 1.335(11) . ?
C10 F20 1.336(11) . ?
C11 F24 1.344(11) . ?
C11 F23 1.351(10) . ?
C11 F22 1.357(11) . ?
C12 F27 1.286(11) . ?
C12 F26 1.360(12) . ?
C12 F25 1.363(11) . ?
O4 C13 1.355(10) . ?
C13 C16 1.528(11) . ?
C13 C15 1.557(11) . ?
C13 C14 1.564(11) . ?
C14 F29 1.318(11) . ?
C14 F28 1.321(11) . ?
C14 F30 1.330(11) . ?
C15 F32 1.286(11) . ?
C15 F33 1.315(11) . ?
C15 F31 1.337(11) . ?
C16 F34 1.304(10) . ?
C16 F35 1.307(10) . ?
C16 F36 1.310(11) . ?
Al1' O4' 1.699(9) . ?
Al1' O2' 1.709(9) . ?
Al1' O1' 1.714(9) . ?
Al1' O3' 1.717(8) . ?
O1' C1' 1.360(10) . ?
C1' C4' 1.535(11) . ?
C1' C3' 1.536(12) . ?
C1' C2' 1.566(12) . ?
C2' F1' 1.307(11) . ?
C2' F3' 1.333(11) . ?
C2' F2' 1.340(11) . ?
C3' F6' 1.327(11) . ?
C3' F5' 1.328(11) . ?
C3' F4' 1.339(11) . ?
C4' F9' 1.316(11) . ?
C4' F8' 1.335(11) . ?
C4' F7' 1.339(11) . ?
O2' C5' 1.348(10) . ?
C5' C7' 1.506(11) . ?
C5' C8' 1.536(12) . ?
C5' C6' 1.565(12) . ?
C6' F10' 1.320(11) . ?
C6' F12' 1.343(11) . ?
C6' F11' 1.344(11) . ?
C7' F15' 1.345(11) . ?
C7' F13' 1.365(11) . ?
C7' F14' 1.369(11) . ?
C8' F16' 1.340(11) . ?
C8' F17' 1.344(12) . ?
C8' F18' 1.354(12) . ?
O3' C9' 1.342(11) . ?
C9' C11' 1.537(12) . ?
C9' C10' 1.538(12) . ?
C9' C12' 1.565(12) . ?
C10' F20' 1.309(11) . ?
C10' F19' 1.329(11) . ?
C10' F21' 1.346(12) . ?
C11' F22' 1.337(11) . ?
C11' F24' 1.383(12) . ?
C11' F23' 1.388(12) . ?
C12' F26' 1.309(11) . ?
C12' F27' 1.339(11) . ?
C12' F25' 1.360(12) . ?
O4' C13' 1.356(10) . ?
C13' C16' 1.533(11) . ?
C13' C15' 1.537(11) . ?
C13' C14' 1.572(12) . ?
C14' F29' 1.311(11) . ?
C14' F28' 1.311(11) . ?
C14' F30' 1.337(11) . ?
C15' F32' 1.295(11) . ?
C15' F33' 1.313(11) . ?
C15' F31' 1.323(11) . ?
C16' F36' 1.304(11) . ?
C16' F34' 1.304(11) . ?
C16' F35' 1.306(11) . ?
C35 Cl1 1.683(15) . ?
C35 Cl1 1.760(15) 3_775 ?
C35 C35 1.79(2) 3_775 ?
C35 H35A 0.9601 . ?
C35 H35B 0.9600 . ?
Cl1 C35 1.760(15) 3_775 ?

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
C36 C36 Cl3 103(3) 3_676 3_676 ?
C36 C36 Cl2 85(2) 3_676 3_676 ?
Cl3 C36 Cl2 155(3) 3_676 3_676 ?
C36 C36 Cl2 63(2) 3_676 . ?
Cl3 C36 Cl2 46.1(11) 3_676 . ?
Cl2 C36 Cl2 147.6(19) 3_676 . ?
C36 C36 Cl3 46(2) 3_676 . ?
Cl3 C36 Cl3 149(2) 3_676 . ?
Cl2 C36 Cl3 44.1(9) 3_676 . ?
Cl2 C36 Cl3 105.6(18) . . ?
C36 C36 H36A 140.1 3_676 . ?
Cl3 C36 H36A 94.3 3_676 . ?
Cl2 C36 H36A 95.1 3_676 . ?
Cl2 C36 H36A 109.5 . . ?
Cl3 C36 H36A 110.8 . . ?
C36 C36 H36B 110.2 3_676 . ?
Cl3 C36 H36B 76.1 3_676 . ?
Cl2 C36 H36B 79.0 3_676 . ?
Cl2 C36 H36B 110.9 . . ?
Cl3 C36 H36B 111.2 . . ?
H36A C36 H36B 108.8 . . ?
Cl3 Cl2 C36 76.3(15) 3_676 3_676 ?
Cl3 Cl2 C36 47.8(14) 3_676 . ?
C36 Cl2 C36 32.4(19) 3_676 . ?
Cl2 Cl3 C36 86(2) 3_676 3_676 ?
Cl2 Cl3 C36 59.6(13) 3_676 . ?
C36 Cl3 C36 31(2) 3_676 . ?
Cl3' C36' Cl2' 105(2) . . ?
Cl3' C36' H36C 110.8 . . ?
Cl2' C36' H36C 110.8 . . ?
Cl3' C36' H36D 110.8 . . ?
Cl2' C36' H36D 110.8 . . ?
H36C C36' H36D 108.9 . . ?
C22A C17A C18A 120.9(8) . . ?
C22A C17A N1A 119.1(7) . . ?
C18A C17A N1A 119.9(6) . . ?
C17A C18A C19A 120.1(9) . . ?
C17A C18A H18A 119.6 . . ?
C19A C18A H18A 120.4 . . ?
C17A C18A H18B 105.1 . . ?
C19A C18A H18B 116.8 . . ?
H18A C18A H18B 44.0 . . ?
C18A C19A C20A 119.8(10) . . ?
C18A C19A H19A 120.9 . . ?
C20A C19A H19A 119.2 . . ?
C18A C19A H19B 111.0 . . ?
C20A C19A H19B 109.0 . . ?
H19A C19A H19B 49.8 . . ?
C21A C20A C19A 118.8(12) . . ?
C21A C20A C20A 119.8(17) . 3_576 ?
C19A C20A C20A 121.2(16) . 3_576 ?
C22A C21A C20A 121.4(11) . . ?
C22A C21A H21A 119.0 . . ?
C20A C21A H21A 119.5 . . ?
C22A C21A H21B 115.4 . . ?
C20A C21A H21B 111.4 . . ?
H21A C21A H21B 33.7 . . ?
C17A C22A C21A 118.9(10) . . ?
C17A C22A H22A 119.8 . . ?
C21A C22A H22A 121.3 . . ?
C17A C22A H22B 111.0 . . ?
C21A C22A H22B 117.4 . . ?
H22A C22A H22B 35.0 . . ?
C19B C18B H18A 114.8 . . ?
C19B C18B H18B 121.2 . . ?
H18A C18B H18B 46.4 . . ?
C18B C19B C20B 122.8(10) . . ?
C18B C19B H19A 114.6 . . ?
C20B C19B H19A 104.1 . . ?
C18B C19B H19B 117.8 . . ?
C20B C19B H19B 119.3 . . ?
H19A C19B H19B 45.6 . . ?
C21B C20B C19B 117.2(12) . . ?
C21B C20B C20B 120.3(17) . 3_576 ?
C19B C20B C20B 122.2(16) . 3_576 ?
C22B C21B C20B 121.3(12) . . ?
C22B C21B H21A 117.3 . . ?
C20B C21B H21A 109.4 . . ?
C22B C21B H21B 119.5 . . ?
C20B C21B H21B 119.1 . . ?
H21A C21B H21B 33.1 . . ?
C21B C22B H22A 116.2 . . ?
C21B C22B H22B 120.1 . . ?
H22A C22B H22B 35.6 . . ?
C24A C23A C28A 119.2(5) . . ?
C24A C23A S1A 124.4(4) . . ?
C28A C23A S1A 116.3(4) . . ?
C23A C24A C25A 119.1(5) . . ?
C23A C24A N1A 121.0(4) . . ?
C25A C24A N1A 119.9(4) . . ?
C26A C25A C24A 120.5(5) . . ?
C26A C25A H25A 119.7 . . ?
C24A C25A H25A 119.7 . . ?
C25A C26A C27A 119.6(6) . . ?
C25A C26A H26A 120.2 . . ?
C27A C26A H26A 120.2 . . ?
C28A C27A C26A 120.6(5) . . ?
C28A C27A H27A 119.7 . . ?
C26A C27A H27A 119.7 . . ?
C27A C28A C23A 120.9(5) . . ?
C27A C28A H28A 119.6 . . ?
C23A C28A H28A 119.6 . . ?
C30A C29A C34A 119.0(5) . . ?
C30A C29A S1A 124.2(4) . . ?
C34A C29A S1A 116.7(4) . . ?
N1A C30A C29A 121.9(4) . . ?
N1A C30A C31A 120.0(4) . . ?
C29A C30A C31A 118.1(5) . . ?
C32A C31A C30A 120.7(5) . . ?
C32A C31A H31A 119.6 . . ?
C30A C31A H31A 119.6 . . ?
C31A C32A C33A 121.3(6) . . ?
C31A C32A H32A 119.3 . . ?
C33A C32A H32A 119.3 . . ?
C34A C33A C32A 118.8(6) . . ?
C34A C33A H33A 120.6 . . ?
C32A C33A H33A 120.6 . . ?
C33A C34A C29A 121.9(5) . . ?
C33A C34A H34A 119.0 . . ?
C29A C34A H34A 119.0 . . ?
C30A N1A C24A 125.1(4) . . ?
C30A N1A C17A 117.7(4) . . ?
C24A N1A C17A 117.2(4) . . ?
C29A S1A C23A 103.4(3) . . ?
O1 Al1 O2 108.1(6) . . ?
O1 Al1 O3 112.8(6) . . ?
O2 Al1 O3 107.1(6) . . ?
O1 Al1 O4 107.6(6) . . ?
O2 Al1 O4 114.4(6) . . ?
O3 Al1 O4 106.9(6) . . ?
C1 O1 Al1 153.9(7) . . ?
O1 C1 C3 110.8(7) . . ?
O1 C1 C4 109.4(7) . . ?
C3 C1 C4 110.5(7) . . ?
O1 C1 C2 107.8(7) . . ?
C3 C1 C2 109.4(7) . . ?
C4 C1 C2 108.7(7) . . ?
F1 C2 F2 107.9(9) . . ?
F1 C2 F3 106.9(9) . . ?
F2 C2 F3 107.4(9) . . ?
F1 C2 C1 111.9(8) . . ?
F2 C2 C1 111.2(7) . . ?
F3 C2 C1 111.2(9) . . ?
F6 C3 F5 106.7(10) . . ?
F6 C3 F4 107.0(9) . . ?
F5 C3 F4 106.6(9) . . ?
F6 C3 C1 110.6(9) . . ?
F5 C3 C1 113.1(9) . . ?
F4 C3 C1 112.5(8) . . ?
F8 C4 F9 110.0(9) . . ?
F8 C4 F7 107.9(9) . . ?
F9 C4 F7 109.3(9) . . ?
F8 C4 C1 110.9(8) . . ?
F9 C4 C1 109.7(8) . . ?
F7 C4 C1 109.1(8) . . ?
C5 O2 Al1 151.0(7) . . ?
O2 C5 C8 110.1(7) . . ?
O2 C5 C7 108.0(7) . . ?
C8 C5 C7 110.9(7) . . ?
O2 C5 C6 109.5(7) . . ?
C8 C5 C6 109.8(7) . . ?
C7 C5 C6 108.5(7) . . ?
F11 C6 F10 108.1(9) . . ?
F11 C6 F12 108.3(9) . . ?
F10 C6 F12 108.9(9) . . ?
F11 C6 C5 110.0(8) . . ?
F10 C6 C5 111.5(8) . . ?
F12 C6 C5 110.0(8) . . ?
F13 C7 F15 109.9(9) . . ?
F13 C7 F14 107.8(9) . . ?
F15 C7 F14 108.7(9) . . ?
F13 C7 C5 111.0(8) . . ?
F15 C7 C5 110.2(9) . . ?
F14 C7 C5 109.2(7) . . ?
F17 C8 F16 104.5(9) . . ?
F17 C8 F18 109.8(10) . . ?
F16 C8 F18 108.2(10) . . ?
F17 C8 C5 111.2(8) . . ?
F16 C8 C5 112.7(9) . . ?
F18 C8 C5 110.3(9) . . ?
C9 O3 Al1 150.4(8) . . ?
O3 C9 C10 112.9(8) . . ?
O3 C9 C11 109.2(7) . . ?
C10 C9 C11 107.7(7) . . ?
O3 C9 C12 108.7(8) . . ?
C10 C9 C12 109.3(7) . . ?
C11 C9 C12 109.0(7) . . ?
F21 C10 F19 107.7(10) . . ?
F21 C10 F20 110.5(10) . . ?
F19 C10 F20 107.3(10) . . ?
F21 C10 C9 108.8(8) . . ?
F19 C10 C9 112.8(10) . . ?
F20 C10 C9 109.7(8) . . ?
F24 C11 F23 110.7(9) . . ?
F24 C11 F22 110.4(9) . . ?
F23 C11 F22 110.2(9) . . ?
F24 C11 C9 108.8(8) . . ?
F23 C11 C9 109.2(8) . . ?
F22 C11 C9 107.5(9) . . ?
F27 C12 F26 110.8(10) . . ?
F27 C12 F25 111.8(10) . . ?
F26 C12 F25 104.0(10) . . ?
F27 C12 C9 113.4(9) . . ?
F26 C12 C9 106.3(8) . . ?
F25 C12 C9 110.0(9) . . ?
C13 O4 Al1 150.3(9) . . ?
O4 C13 C16 110.9(8) . . ?
O4 C13 C15 109.7(7) . . ?
C16 C13 C15 109.4(7) . . ?
O4 C13 C14 108.5(8) . . ?
C16 C13 C14 110.1(7) . . ?
C15 C13 C14 108.2(7) . . ?
F29 C14 F28 108.2(10) . . ?
F29 C14 F30 107.2(10) . . ?
F28 C14 F30 108.5(10) . . ?
F29 C14 C13 111.2(9) . . ?
F28 C14 C13 111.6(9) . . ?
F30 C14 C13 110.0(9) . . ?
F32 C15 F33 112.8(10) . . ?
F32 C15 F31 104.5(9) . . ?
F33 C15 F31 104.3(9) . . ?
F32 C15 C13 112.5(8) . . ?
F33 C15 C13 111.1(8) . . ?
F31 C15 C13 111.1(8) . . ?
F34 C16 F35 105.8(8) . . ?
F34 C16 F36 107.9(10) . . ?
F35 C16 F36 103.5(10) . . ?
F34 C16 C13 114.2(8) . . ?
F35 C16 C13 112.1(8) . . ?
F36 C16 C13 112.6(10) . . ?
O4' Al1' O2' 110.1(6) . . ?
O4' Al1' O1' 110.4(6) . . ?
O2' Al1' O1' 108.3(6) . . ?
O4' Al1' O3' 108.6(6) . . ?
O2' Al1' O3' 110.5(6) . . ?
O1' Al1' O3' 108.9(6) . . ?
C1' O1' Al1' 147.6(7) . . ?
O1' C1' C4' 111.1(7) . . ?
O1' C1' C3' 110.4(7) . . ?
C4' C1' C3' 111.2(8) . . ?
O1' C1' C2' 106.6(7) . . ?
C4' C1' C2' 108.3(7) . . ?
C3' C1' C2' 109.1(7) . . ?
F1' C2' F3' 107.5(9) . . ?
F1' C2' F2' 109.6(10) . . ?
F3' C2' F2' 107.2(10) . . ?
F1' C2' C1' 113.1(9) . . ?
F3' C2' C1' 109.0(9) . . ?
F2' C2' C1' 110.1(8) . . ?
F6' C3' F5' 107.8(10) . . ?
F6' C3' F4' 105.2(10) . . ?
F5' C3' F4' 108.3(10) . . ?
F6' C3' C1' 112.0(10) . . ?
F5' C3' C1' 111.4(9) . . ?
F4' C3' C1' 111.9(9) . . ?
F9' C4' F8' 108.9(9) . . ?
F9' C4' F7' 108.1(9) . . ?
F8' C4' F7' 107.5(9) . . ?
F9' C4' C1' 110.4(8) . . ?
F8' C4' C1' 110.1(8) . . ?
F7' C4' C1' 111.8(8) . . ?
C5' O2' Al1' 149.1(7) . . ?
O2' C5' C7' 112.3(8) . . ?
O2' C5' C8' 109.4(8) . . ?
C7' C5' C8' 110.5(8) . . ?
O2' C5' C6' 107.1(7) . . ?
C7' C5' C6' 109.6(7) . . ?
C8' C5' C6' 107.8(7) . . ?
F10' C6' F12' 109.2(10) . . ?
F10' C6' F11' 109.1(9) . . ?
F12' C6' F11' 107.5(9) . . ?
F10' C6' C5' 111.6(8) . . ?
F12' C6' C5' 109.8(8) . . ?
F11' C6' C5' 109.7(8) . . ?
F15' C7' F13' 110.7(9) . . ?
F15' C7' F14' 106.8(9) . . ?
F13' C7' F14' 106.2(9) . . ?
F15' C7' C5' 111.6(9) . . ?
F13' C7' C5' 111.5(8) . . ?
F14' C7' C5' 109.8(8) . . ?
F16' C8' F17' 106.0(10) . . ?
F16' C8' F18' 107.7(10) . . ?
F17' C8' F18' 110.2(11) . . ?
F16' C8' C5' 112.6(9) . . ?
F17' C8' C5' 110.4(9) . . ?
F18' C8' C5' 109.8(10) . . ?
C9' O3' Al1' 154.2(9) . . ?
O3' C9' C11' 109.4(8) . . ?
O3' C9' C10' 110.8(8) . . ?
C11' C9' C10' 111.1(8) . . ?
O3' C9' C12' 108.5(8) . . ?
C11' C9' C12' 109.1(8) . . ?
C10' C9' C12' 107.9(8) . . ?
F20' C10' F19' 107.9(10) . . ?
F20' C10' F21' 108.0(10) . . ?
F19' C10' F21' 109.7(11) . . ?
F20' C10' C9' 111.8(8) . . ?
F19' C10' C9' 112.3(10) . . ?
F21' C10' C9' 107.1(8) . . ?
F22' C11' F24' 110.5(10) . . ?
F22' C11' F23' 106.9(10) . . ?
F24' C11' F23' 108.1(9) . . ?
F22' C11' C9' 115.1(9) . . ?
F24' C11' C9' 107.2(8) . . ?
F23' C11' C9' 108.8(9) . . ?
F26' C12' F27' 109.3(10) . . ?
F26' C12' F25' 105.2(10) . . ?
F27' C12' F25' 111.9(10) . . ?
F26' C12' C9' 112.1(8) . . ?
F27' C12' C9' 109.6(9) . . ?
F25' C12' C9' 108.8(10) . . ?
C13' O4' Al1' 151.0(9) . . ?
O4' C13' C16' 109.9(8) . . ?
O4' C13' C15' 110.8(8) . . ?
C16' C13' C15' 110.6(8) . . ?
O4' C13' C14' 106.4(8) . . ?
C16' C13' C14' 109.1(8) . . ?
C15' C13' C14' 109.9(8) . . ?
F29' C14' F28' 110.3(11) . . ?
F29' C14' F30' 108.7(11) . . ?
F28' C14' F30' 107.7(11) . . ?
F29' C14' C13' 109.8(10) . . ?
F28' C14' C13' 111.7(10) . . ?
F30' C14' C13' 108.6(10) . . ?
F32' C15' F33' 107.9(10) . . ?
F32' C15' F31' 108.8(10) . . ?
F33' C15' F31' 103.5(9) . . ?
F32' C15' C13' 111.6(9) . . ?
F33' C15' C13' 112.5(9) . . ?
F31' C15' C13' 112.1(9) . . ?
F36' C16' F34' 106.1(10) . . ?
F36' C16' F35' 108.0(10) . . ?
F34' C16' F35' 106.0(10) . . ?
F36' C16' C13' 112.3(10) . . ?
F34' C16' C13' 113.2(9) . . ?
F35' C16' C13' 110.8(9) . . ?
Cl1 C35 Cl1 117.2(7) . 3_775 ?
Cl1 C35 C35 60.7(8) . 3_775 ?
Cl1 C35 C35 56.5(8) 3_775 3_775 ?
Cl1 C35 H35A 108.8 . . ?
Cl1 C35 H35A 108.6 3_775 . ?
C35 C35 H35A 128.0 3_775 . ?
Cl1 C35 H35B 107.2 . . ?
Cl1 C35 H35B 107.2 3_775 . ?
C35 C35 H35B 124.5 3_775 . ?
H35A C35 H35B 107.4 . . ?
C35 Cl1 C35 62.8(7) . 3_775 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.119


# start Validation Reply Form
_vrf_PLAT088_1                   
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.97 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 this complex, which has been also fully 
characterized by elemental analysis, UV-Vis, EPR and SQUID 
measurements, assisted by DFT 
calculation. We believe the key findings of the structural 
feature of the complex  are unambiguous.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1046929'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C38 H24 N2 S2, 2(C16 Al F36 O4), 1.554(C H2 Cl2)'
_chemical_formula_sum            'C71.56 H27.11 Al2 Cl3.11 F72 N2 O8 S2'
_chemical_formula_weight         2639.05

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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

_cell_length_a                   10.4150(7)
_cell_length_b                   15.3696(11)
_cell_length_c                   28.611(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3620(10)
_cell_angle_gamma                90.00
_cell_volume                     4572.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2587
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_T_max  0.9229
_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            40420
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         27.44
_reflns_number_total             10370
_reflns_number_gt                8150
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX DUO'
_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)+(0.0813P)²+4.4198P] 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         10370
_refine_ls_number_parameters     1364
_refine_ls_number_restraints     2493
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1603
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.257
_refine_ls_shift/su_max          0.007
_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
C36 C 1.0035(6) 0.5370(5) 0.0688(3) 0.082(2) Uani 0.777(2) 1 d P A 3
H36A H 1.0822 0.5293 0.0515 0.099 Uiso 0.777(2) 1 calc PR A 3
H36B H 1.0245 0.5775 0.0951 0.099 Uiso 0.777(2) 1 calc PR A 3
Cl1 Cl 0.88393(14) 0.58369(17) 0.03145(6) 0.0982(8) Uani 0.777(2) 1 d P A 3
Cl2 Cl 0.96042(16) 0.43842(13) 0.09120(7) 0.0820(6) Uani 0.777(2) 1 d P A 3
Al1 Al 0.8177(4) 0.0634(3) 0.16149(15) 0.0184(10) Uani 0.777(2) 1 d PDU A 3
O1 O 0.7585(5) 0.1648(2) 0.17400(18) 0.0294(10) Uani 0.777(2) 1 d PDU A 3
C1 C 0.6874(4) 0.2347(3) 0.16040(15) 0.0264(8) Uani 0.777(2) 1 d PDU A 3
C2 C 0.7394(4) 0.3140(3) 0.18941(16) 0.0358(10) Uani 0.777(2) 1 d PDU A 3
C3 C 0.5446(4) 0.2182(3) 0.16968(15) 0.0363(9) Uani 0.777(2) 1 d PDU A 3
C4 C 0.6972(4) 0.2543(3) 0.10750(13) 0.0335(8) Uani 0.777(2) 1 d PDU A 3
F1 F 0.8474(3) 0.34237(18) 0.17441(12) 0.0491(7) Uani 0.777(2) 1 d PDU A 3
F2 F 0.7587(4) 0.2923(3) 0.23423(13) 0.0484(10) Uani 0.777(2) 1 d PDU A 3
F3 F 0.6540(8) 0.3799(4) 0.1877(3) 0.0538(17) Uani 0.777(2) 1 d PDU A 3
F4 F 0.5095(7) 0.1379(4) 0.1560(2) 0.0562(13) Uani 0.777(2) 1 d PDU A 3
F5 F 0.5252(3) 0.2249(2) 0.21500(10) 0.0547(8) Uani 0.777(2) 1 d PDU A 3
F6 F 0.4651(5) 0.2743(4) 0.1480(2) 0.0547(12) Uani 0.777(2) 1 d PDU A 3
F7 F 0.8166(6) 0.2449(5) 0.0957(2) 0.0571(13) Uani 0.777(2) 1 d PDU A 3
F8 F 0.6600(4) 0.3360(4) 0.0961(2) 0.0460(10) Uani 0.777(2) 1 d PDU A 3
F9 F 0.6249(3) 0.2019(2) 0.08040(11) 0.0421(7) Uani 0.777(2) 1 d PDU A 3
O3 O 0.9675(2) 0.06545(17) 0.13986(10) 0.0251(5) Uani 0.777(2) 1 d PDU A 3
C9 C 1.0955(4) 0.0782(3) 0.14763(14) 0.0245(8) Uani 0.777(2) 1 d PDU A 3
C10 C 1.1560(5) 0.0757(4) 0.09902(16) 0.0318(10) Uani 0.777(2) 1 d PDU A 3
C11 C 1.1571(5) 0.0068(3) 0.17954(17) 0.0315(10) Uani 0.777(2) 1 d PDU A 3
C12 C 1.1219(6) 0.1686(4) 0.1701(2) 0.0343(12) Uani 0.777(2) 1 d PDU A 3
F19 F 1.0847(3) 0.12043(19) 0.06730(9) 0.0413(6) Uani 0.777(2) 1 d PDU A 3
F20 F 1.1631(5) -0.0057(3) 0.08357(19) 0.0392(11) Uani 0.777(2) 1 d PDU A 3
F21 F 1.2747(4) 0.1091(4) 0.1006(2) 0.0429(10) Uani 0.777(2) 1 d PDU A 3
F22 F 1.1075(4) -0.0709(2) 0.16842(14) 0.0404(8) Uani 0.777(2) 1 d PDU A 3
F23 F 1.2841(5) 0.0016(5) 0.1772(3) 0.0478(13) Uani 0.777(2) 1 d PDU A 3
F24 F 1.1335(3) 0.0206(2) 0.22431(11) 0.0408(7) Uani 0.777(2) 1 d PDU A 3
F25 F 1.0987(5) 0.2314(4) 0.1386(2) 0.0479(13) Uani 0.777(2) 1 d PDU A 3
F26 F 1.2438(6) 0.1761(6) 0.1874(4) 0.051(2) Uani 0.777(2) 1 d PDU A 3
F27 F 1.0457(6) 0.1816(4) 0.20498(16) 0.0407(11) Uani 0.777(2) 1 d PDU A 3
O4 O 0.8263(3) 0.00285(18) 0.21233(9) 0.0271(6) Uani 0.419(4) 1 d PDU A 3
C13 C 0.7871(9) -0.0116(6) 0.2563(4) 0.028(2) Uani 0.419(4) 1 d PDU A 3
C14 C 0.8173(13) -0.1073(7) 0.2687(4) 0.046(3) Uani 0.419(4) 1 d PDU A 3
C15 C 0.6402(8) 0.0014(6) 0.2564(3) 0.036(2) Uani 0.419(4) 1 d PDU A 3
C16 C 0.8543(11) 0.0496(7) 0.2914(4) 0.031(2) Uani 0.419(4) 1 d PDU A 3
F28 F 0.8115(18) -0.1208(12) 0.3148(4) 0.063(4) Uani 0.419(4) 1 d PDU A 3
F29 F 0.7329(14) -0.1597(7) 0.2461(6) 0.071(4) Uani 0.419(4) 1 d PDU A 3
F30 F 0.9338(9) -0.1309(5) 0.2568(2) 0.0450(18) Uani 0.419(4) 1 d PDU A 3
F31 F 0.5801(6) -0.0314(6) 0.2178(2) 0.0458(16) Uani 0.419(4) 1 d PDU A 3
F32 F 0.5899(12) -0.0375(8) 0.2929(4) 0.051(3) Uani 0.419(4) 1 d PDU A 3
F33 F 0.6104(6) 0.0857(4) 0.25814(19) 0.0483(16) Uani 0.419(4) 1 d PDU A 3
F34 F 0.7999(17) 0.0515(12) 0.3330(4) 0.038(3) Uani 0.419(4) 1 d PDU A 3
F35 F 0.8564(8) 0.1303(5) 0.2767(3) 0.0375(19) Uani 0.419(4) 1 d PDU A 3
F36 F 0.9758(6) 0.0243(5) 0.3023(2) 0.0417(15) Uani 0.419(4) 1 d PDU A 3
Al1' Al 0.8119(14) 0.0612(10) 0.1631(5) 0.016(3) Uani 0.223(2) 1 d PDU A 4
O1' O 0.7776(16) 0.1688(7) 0.1701(6) 0.033(3) Uani 0.223(2) 1 d PDU A 4
C1' C 0.7071(13) 0.2399(10) 0.1573(5) 0.039(3) Uani 0.223(2) 1 d PDU A 4
C2' C 0.7014(13) 0.3022(9) 0.1992(5) 0.044(3) Uani 0.223(2) 1 d PDU A 4
C3' C 0.5732(12) 0.2149(9) 0.1382(5) 0.060(3) Uani 0.223(2) 1 d PDU A 4
C4' C 0.7813(14) 0.2871(9) 0.1184(5) 0.059(3) Uani 0.223(2) 1 d PDU A 4
F1' F 0.6086(13) 0.2737(9) 0.2267(5) 0.083(4) Uani 0.223(2) 1 d PDU A 4
F2' F 0.8097(12) 0.3034(11) 0.2251(5) 0.053(4) Uani 0.223(2) 1 d PDU A 4
F3' F 0.672(3) 0.3828(10) 0.1864(10) 0.051(6) Uani 0.223(2) 1 d PDU A 4
F4' F 0.522(2) 0.1531(15) 0.1637(8) 0.076(6) Uani 0.223(2) 1 d PDU A 4
F5' F 0.5747(16) 0.1895(11) 0.0937(5) 0.084(5) Uani 0.223(2) 1 d PDU A 4
F6' F 0.4908(17) 0.2828(13) 0.1388(8) 0.073(6) Uani 0.223(2) 1 d PDU A 4
F7' F 0.827(2) 0.2296(16) 0.0899(8) 0.065(5) Uani 0.223(2) 1 d PDU A 4
F8' F 0.7032(16) 0.3416(14) 0.0948(8) 0.062(5) Uani 0.223(2) 1 d PDU A 4
F9' F 0.8762(12) 0.3326(8) 0.1394(6) 0.086(4) Uani 0.223(2) 1 d PDU A 4
O3' O 0.9753(7) 0.0463(5) 0.1654(3) 0.0236(17) Uani 0.223(2) 1 d PDU A 4
C9' C 1.0996(14) 0.0738(8) 0.1605(4) 0.030(2) Uani 0.223(2) 1 d PDU A 4
C10' C 1.1244(13) 0.0712(10) 0.1081(5) 0.034(3) Uani 0.223(2) 1 d PDU A 4
C11' C 1.1910(13) 0.0095(9) 0.1870(5) 0.033(3) Uani 0.223(2) 1 d PDU A 4
C12' C 1.1165(17) 0.1665(9) 0.1795(6) 0.031(3) Uani 0.223(2) 1 d PDU A 4
F19' F 1.0269(11) 0.1062(7) 0.0820(3) 0.047(2) Uani 0.223(2) 1 d PDU A 4
F20' F 1.136(2) -0.0110(10) 0.0928(7) 0.043(4) Uani 0.223(2) 1 d PDU A 4
F21' F 1.2307(13) 0.1138(13) 0.0983(7) 0.047(4) Uani 0.223(2) 1 d PDU A 4
F22' F 1.1563(11) -0.0729(7) 0.1787(5) 0.036(3) Uani 0.223(2) 1 d PDU A 4
F23' F 1.3120(14) 0.0170(14) 0.1744(8) 0.040(4) Uani 0.223(2) 1 d PDU A 4
F24' F 1.1921(12) 0.0223(8) 0.2329(3) 0.043(3) Uani 0.223(2) 1 d PDU A 4
F25' F 1.0681(16) 0.2267(11) 0.1494(6) 0.035(3) Uani 0.223(2) 1 d PDU A 4
F26' F 1.2411(16) 0.1875(15) 0.1880(10) 0.030(4) Uani 0.223(2) 1 d PDU A 4
F27' F 1.061(2) 0.1770(14) 0.2199(4) 0.043(4) Uani 0.223(2) 1 d PDU A 4
O4' O 0.7555(9) 0.0017(5) 0.2080(3) 0.0216(17) Uani 0.223(2) 1 d PDU A 4
C13' C 0.7691(11) -0.0107(8) 0.2554(5) 0.033(3) Uani 0.223(2) 1 d PDU A 4
C14' C 0.8434(14) -0.0859(9) 0.2737(5) 0.048(3) Uani 0.223(2) 1 d PDU A 4
C15' C 0.6151(13) -0.0363(9) 0.2577(5) 0.042(4) Uani 0.223(2) 1 d PDU A 4
C16' C 0.7894(14) 0.0714(9) 0.2826(5) 0.029(3) Uani 0.223(2) 1 d PDU A 4
F28' F 0.784(2) -0.1209(15) 0.3117(6) 0.052(5) Uani 0.223(2) 1 d PDU A 4
F29' F 0.8519(19) -0.1544(7) 0.2446(5) 0.064(3) Uani 0.223(2) 1 d PDU A 4
F30' F 0.9630(10) -0.0657(9) 0.2898(4) 0.074(3) Uani 0.223(2) 1 d PDU A 4
F31' F 0.5682(11) 0.0165(9) 0.2208(4) 0.047(3) Uani 0.223(2) 1 d PDU A 4
F32' F 0.5707(19) -0.0157(12) 0.2946(5) 0.042(4) Uani 0.223(2) 1 d PDU A 4
F33' F 0.6079(17) -0.1166(8) 0.2412(5) 0.071(4) Uani 0.223(2) 1 d PDU A 4
F34' F 0.790(3) 0.0598(19) 0.3297(5) 0.041(6) Uani 0.223(2) 1 d PDU A 4
F35' F 0.9037(11) 0.1092(9) 0.2766(5) 0.036(3) Uani 0.223(2) 1 d PDU A 4
F36' F 0.6995(12) 0.1307(11) 0.2735(7) 0.044(3) Uani 0.223(2) 1 d PDU A 4
O4A O 0.8263(3) 0.00285(18) 0.21233(9) 0.0271(6) Uani 0.359(5) 1 d P B 5
C13A C 0.7661(9) -0.0183(6) 0.2529(4) 0.033(4) Uani 0.359(5) 1 d PD B 5
C14A C 0.8340(13) -0.1080(7) 0.2652(5) 0.042(4) Uani 0.359(5) 1 d PDU B 5
C15A C 0.6291(11) -0.0287(9) 0.2568(6) 0.088(9) Uani 0.359(5) 1 d PD B 5
C16A C 0.8186(13) 0.0536(8) 0.2877(4) 0.047(6) Uani 0.359(5) 1 d PD B 5
F28A F 0.8477(16) -0.1229(11) 0.3099(4) 0.068(5) Uani 0.359(5) 1 d PD B 5
F29A F 0.7686(15) -0.1716(8) 0.2429(7) 0.057(4) Uani 0.359(5) 1 d PD B 5
F30A F 0.9483(11) -0.1045(9) 0.2478(7) 0.120(7) Uani 0.359(5) 1 d PD B 5
F31A F 0.5615(10) -0.0835(10) 0.2296(4) 0.090(4) Uani 0.359(5) 1 d PDU B 5
F32A F 0.6039(16) -0.0650(12) 0.3019(4) 0.090(6) Uani 0.359(5) 1 d PD B 5
F33A F 0.5581(14) 0.0443(9) 0.2598(8) 0.184(10) Uani 0.359(5) 1 d PD B 5
F34A F 0.788(2) 0.0413(14) 0.3309(4) 0.059(6) Uani 0.359(5) 1 d PD B 5
F35A F 0.770(2) 0.1300(6) 0.2735(4) 0.110(9) Uani 0.359(5) 1 d PD B 5
F36A F 0.9442(11) 0.0567(11) 0.2861(4) 0.092(4) Uani 0.359(5) 1 d PDU B 5
S1 S 0.3550(5) 0.7575(3) 0.14280(15) 0.0564(11) Uani 0.50 1 d PDU C 1
C24 C 0.2778(12) 0.7326(9) 0.0902(3) 0.042(2) Uani 0.50 1 d PDU C 1
C25 C 0.3227(16) 0.6695(12) 0.0589(5) 0.035(2) Uani 0.50 1 d PDU C 1
C26 C 0.2492(17) 0.6563(11) 0.0169(6) 0.039(2) Uani 0.50 1 d PDU C 1
H26A H 0.2748 0.6129 -0.0043 0.047 Uiso 0.50 1 calc PR C 1
C27 C 0.1401(15) 0.7053(8) 0.0057(4) 0.046(2) Uani 0.50 1 d PU C 1
H27A H 0.0935 0.6959 -0.0233 0.055 Uiso 0.50 1 calc PR C 1
C28 C 0.0972(14) 0.7684(8) 0.0365(4) 0.053(3) Uani 0.50 1 d PU C 1
H28A H 0.0221 0.8014 0.0284 0.064 Uiso 0.50 1 calc PR C 1
C29 C 0.1643(11) 0.7821(7) 0.0782(4) 0.047(3) Uani 0.50 1 d PDU C 1
H29A H 0.1357 0.8247 0.0993 0.056 Uiso 0.50 1 calc PR C 1
C30 C 0.4834(11) 0.6878(7) 0.1457(4) 0.039(2) Uani 0.50 1 d PDU C 1
C31 C 0.5106(13) 0.6274(10) 0.1104(4) 0.033(2) Uani 0.50 1 d PDU C 1
C32 C 0.6189(15) 0.5748(13) 0.1172(5) 0.041(3) Uani 0.50 1 d PDU C 1
H32A H 0.6385 0.5340 0.0937 0.049 Uiso 0.50 1 calc PR C 1
C33 C 0.6970(13) 0.5810(8) 0.1568(4) 0.046(2) Uani 0.50 1 d PU C 1
H33A H 0.7698 0.5440 0.1613 0.055 Uiso 0.50 1 calc PR C 1
C34 C 0.6691(14) 0.6424(8) 0.1909(4) 0.046(3) Uani 0.50 1 d PU C 1
H34A H 0.7247 0.6482 0.2182 0.055 Uiso 0.50 1 calc PR C 1
C35 C 0.5642(11) 0.6933(7) 0.1853(4) 0.047(2) Uani 0.50 1 d PDU C 1
H35A H 0.5458 0.7337 0.2091 0.056 Uiso 0.50 1 calc PR C 1
N1 N 0.434(2) 0.6218(18) 0.0688(6) 0.030(2) Uani 0.50 1 d PDU C 1
S1' S 0.3939(4) 0.7387(3) 0.15572(14) 0.0521(9) Uani 0.50 1 d PDU C 2
C24' C 0.3090(12) 0.7296(8) 0.1036(4) 0.042(2) Uani 0.50 1 d PDU C 2
C25' C 0.3408(16) 0.6720(12) 0.0671(5) 0.034(2) Uani 0.50 1 d PDU C 2
C26' C 0.2649(17) 0.6713(10) 0.0248(6) 0.039(2) Uani 0.50 1 d PDU C 2
H26B H 0.2863 0.6336 0.0001 0.047 Uiso 0.50 1 calc PR C 2
C27' C 0.1585(15) 0.7257(8) 0.0192(4) 0.047(2) Uani 0.50 1 d PU C 2
H27B H 0.1080 0.7261 -0.0095 0.057 Uiso 0.50 1 calc PR C 2
C28' C 0.1269(12) 0.7786(7) 0.0552(5) 0.048(3) Uani 0.50 1 d PU C 2
H28B H 0.0525 0.8142 0.0514 0.057 Uiso 0.50 1 calc PR C 2
C29' C 0.1998(11) 0.7813(8) 0.0965(4) 0.049(2) Uani 0.50 1 d PDU C 2
H29B H 0.1756 0.8192 0.1207 0.058 Uiso 0.50 1 calc PR C 2
C30' C 0.5244(11) 0.6709(8) 0.1507(4) 0.038(2) Uani 0.50 1 d PDU C 2
C31' C 0.5392(14) 0.6172(11) 0.1105(4) 0.034(2) Uani 0.50 1 d PDU C 2
C32' C 0.6446(15) 0.5633(12) 0.1106(5) 0.038(3) Uani 0.50 1 d PDU C 2
H32B H 0.6552 0.5255 0.0849 0.046 Uiso 0.50 1 calc PR C 2
C33' C 0.7361(13) 0.5638(8) 0.1482(4) 0.045(2) Uani 0.50 1 d PU C 2
H33B H 0.8088 0.5265 0.1479 0.054 Uiso 0.50 1 calc PR C 2
C34' C 0.7211(12) 0.6196(7) 0.1868(4) 0.047(2) Uani 0.50 1 d PU C 2
H34B H 0.7851 0.6208 0.2119 0.056 Uiso 0.50 1 calc PR C 2
C35' C 0.6152(11) 0.6717(7) 0.1882(4) 0.040(3) Uani 0.50 1 d PDU C 2
H35B H 0.6039 0.7080 0.2145 0.049 Uiso 0.50 1 calc PR C 2
N1' N 0.447(2) 0.6169(18) 0.0729(7) 0.030(2) Uani 0.50 1 d PDU C 2
C5 C 0.7013(3) -0.04684(19) 0.08600(10) 0.0294(6) Uani 1 1 d . A .
C6 C 0.5526(3) -0.0545(2) 0.07722(12) 0.0396(7) Uani 1 1 d . . .
C7 C 0.7628(3) -0.0268(3) 0.03929(12) 0.0421(8) Uani 1 1 d . . .
C8 C 0.7563(3) -0.1333(2) 0.10611(12) 0.0393(7) Uani 1 1 d . . .
C17 C 0.6706(3) 0.6973(2) -0.03827(11) 0.0350(7) Uani 1 1 d . . .
H17 H 0.7027 0.7551 -0.0392 0.042 Uiso 1 1 calc R . .
C18 C 0.5958(3) 0.67343(18) -0.00336(10) 0.0304(6) Uani 1 1 d . . .
H18A H 0.5752 0.7147 0.0197 0.036 Uiso 1 1 calc R . .
C19 C 0.5477(3) 0.58674(17) -0.00100(9) 0.0220(5) Uani 1 1 d . . .
C20 C 0.4706(3) 0.55808(17) 0.03438(9) 0.0226(5) Uani 1 1 d D . .
C21 C 0.4215(2) 0.47407(16) 0.03677(9) 0.0208(5) Uani 1 1 d . . .
C22 C 0.3431(3) 0.44535(18) 0.07294(9) 0.0260(6) Uani 1 1 d . . .
H22A H 0.3221 0.4847 0.0969 0.031 Uiso 1 1 calc R C .
C23 C 0.2982(3) 0.3627(2) 0.07359(10) 0.0313(6) Uani 1 1 d . . .
H23 H 0.2455 0.3448 0.0978 0.038 Uiso 1 1 calc R . .
F10 F 0.4939(2) -0.05365(17) 0.11690(8) 0.0567(6) Uani 1 1 d . . .
F11 F 0.5070(2) 0.01064(16) 0.05135(8) 0.0534(6) Uani 1 1 d . . .
F12 F 0.5180(2) -0.12935(17) 0.05550(9) 0.0608(7) Uani 1 1 d . . .
F13 F 0.7431(3) 0.05393(17) 0.02633(9) 0.0643(7) Uani 1 1 d . . .
F14 F 0.7145(2) -0.07804(18) 0.00449(7) 0.0594(6) Uani 1 1 d . . .
F15 F 0.8894(2) -0.04032(17) 0.04331(9) 0.0579(6) Uani 1 1 d . . .
F16 F 0.7598(2) -0.19636(14) 0.07397(9) 0.0610(7) Uani 1 1 d . . .
F17 F 0.8741(2) -0.12355(13) 0.12442(8) 0.0502(5) Uani 1 1 d . . .
F18 F 0.6861(3) -0.16232(15) 0.14013(9) 0.0633(7) Uani 1 1 d . . .
O2 O 0.7220(2) 0.01907(13) 0.11674(7) 0.0357(5) Uani 1 1 d 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
C36 Cl2 1.715(6) . ?
C36 Cl1 1.747(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
Al1 O3 1.712(5) . ?
Al1 O2 1.717(5) . ?
Al1 O1 1.722(5) . ?
Al1 O4 1.725(5) . ?
O1 C1 1.348(5) . ?
C1 C3 1.547(6) . ?
C1 C4 1.553(5) . ?
C1 C2 1.554(6) . ?
C2 F1 1.302(5) . ?
C2 F2 1.329(6) . ?
C2 F3 1.347(7) . ?
C3 F6 1.325(6) . ?
C3 F5 1.328(5) . ?
C3 F4 1.339(7) . ?
C4 F7 1.316(7) . ?
C4 F9 1.323(5) . ?
C4 F8 1.348(6) . ?
O3 C9 1.353(5) . ?
C9 C11 1.542(6) . ?
C9 C12 1.548(6) . ?
C9 C10 1.561(6) . ?
C10 F19 1.330(5) . ?
C10 F20 1.332(6) . ?
C10 F21 1.336(5) . ?
C11 F23 1.331(6) . ?
C11 F22 1.332(6) . ?
C11 F24 1.335(5) . ?
C12 F27 1.327(6) . ?
C12 F25 1.333(6) . ?
C12 F26 1.340(6) . ?
O4 C13 1.365(10) . ?
C13 C16 1.516(12) . ?
C13 C14 1.540(12) . ?
C13 C15 1.544(11) . ?
C14 F30 1.330(12) . ?
C14 F29 1.331(12) . ?
C14 F28 1.341(12) . ?
C15 F33 1.335(10) . ?
C15 F31 1.336(10) . ?
C15 F32 1.337(10) . ?
C16 F35 1.310(12) . ?
C16 F36 1.344(12) . ?
C16 F34 1.348(11) . ?
Al1' O2 1.706(14) . ?
Al1' O1' 1.706(15) . ?
Al1' O4' 1.708(15) . ?
Al1' O3' 1.715(14) . ?
O1' C1' 1.355(15) . ?
C1' C3' 1.518(14) . ?
C1' C2' 1.536(15) . ?
C1' C4' 1.569(15) . ?
C2' F2' 1.313(14) . ?
C2' F3' 1.322(14) . ?
C2' F1' 1.355(13) . ?
C3' F4' 1.329(14) . ?
C3' F5' 1.332(14) . ?
C3' F6' 1.351(14) . ?
C4' F7' 1.313(14) . ?
C4' F8' 1.325(14) . ?
C4' F9' 1.326(14) . ?
O3' C9' 1.377(14) . ?
C9' C12' 1.531(14) . ?
C9' C10' 1.537(14) . ?
C9' C11' 1.540(14) . ?
C10' F21' 1.331(13) . ?
C10' F19' 1.337(13) . ?
C10' F20' 1.344(14) . ?
C11' F24' 1.327(14) . ?
C11' F22' 1.334(14) . ?
C11' F23' 1.336(14) . ?
C12' F27' 1.331(14) . ?
C12' F25' 1.343(14) . ?
C12' F26' 1.346(14) . ?
O4' C13' 1.370(14) . ?
C13' C14' 1.469(14) . ?
C13' C16' 1.490(14) . ?
C13' C15' 1.656(15) . ?
C14' F30' 1.340(14) . ?
C14' F29' 1.348(14) . ?
C14' F28' 1.394(14) . ?
C15' F32' 1.221(13) . ?
C15' F33' 1.321(14) . ?
C15' F31' 1.397(14) . ?
C16' F36' 1.322(14) . ?
C16' F35' 1.345(14) . ?
C16' F34' 1.358(14) . ?
C13A C15A 1.447(13) . ?
C13A C16A 1.563(12) . ?
C13A C14A 1.579(12) . ?
C14A F28A 1.300(12) . ?
C14A F30A 1.318(13) . ?
C14A F29A 1.332(12) . ?
C15A F31A 1.322(13) . ?
C15A F33A 1.349(13) . ?
C15A F32A 1.442(14) . ?
C16A F34A 1.309(12) . ?
C16A F36A 1.312(13) . ?
C16A F35A 1.332(13) . ?
S1 C24 1.707(10) . ?
S1 C30 1.712(10) . ?
C24 C25 1.418(13) . ?
C24 C29 1.430(15) . ?
C25 N1 1.389(11) . ?
C25 C26 1.401(16) . ?
C26 C27 1.385(18) . ?
C26 H26A 0.9500 . ?
C27 C28 1.401(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.363(15) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C35 1.372(15) . ?
C30 C31 1.413(13) . ?
C31 C32 1.391(16) . ?
C31 N1 1.396(11) . ?
C32 C33 1.360(17) . ?
C32 H32A 0.9500 . ?
C33 C34 1.400(15) . ?
C33 H33A 0.9500 . ?
C34 C35 1.345(16) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
N1 C20 1.454(10) . ?
S1' C24' 1.693(10) . ?
S1' C30' 1.726(10) . ?
C24' C29' 1.394(15) . ?
C24' C25' 1.423(13) . ?
C25' N1' 1.393(11) . ?
C25' C26' 1.405(15) . ?
C26' C27' 1.390(18) . ?
C26' H26B 0.9500 . ?
C27' C28' 1.366(14) . ?
C27' H27B 0.9500 . ?
C28' C29' 1.368(15) . ?
C28' H28B 0.9500 . ?
C29' H29B 0.9500 . ?
C30' C35' 1.389(14) . ?
C30' C31' 1.430(13) . ?
C31' C32' 1.375(15) . ?
C31' N1' 1.401(11) . ?
C32' C33' 1.393(16) . ?
C32' H32B 0.9500 . ?
C33' C34' 1.414(13) . ?
C33' H33B 0.9500 . ?
C34' C35' 1.365(15) . ?
C34' H34B 0.9500 . ?
C35' H35B 0.9500 . ?
N1' C20 1.457(10) . ?
C5 O2 1.350(3) . ?
C5 C8 1.545(4) . ?
C5 C7 1.547(5) . ?
C5 C6 1.558(4) . ?
C6 F11 1.317(4) . ?
C6 F10 1.321(4) . ?
C6 F12 1.346(4) . ?
C7 F13 1.308(5) . ?
C7 F15 1.333(4) . ?
C7 F14 1.344(4) . ?
C8 F17 1.314(4) . ?
C8 F18 1.328(4) . ?
C8 F16 1.338(4) . ?
C17 C18 1.353(4) . ?
C17 C23 1.420(4) 3_665 ?
C17 H17 0.9500 . ?
C18 C19 1.427(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.399(4) . ?
C19 C21 1.436(3) 3_665 ?
C20 C21 1.392(4) . ?
C21 C22 1.425(4) . ?
C21 C19 1.436(3) 3_665 ?
C22 C23 1.353(4) . ?
C22 H22A 0.9500 . ?
C23 C17 1.420(4) 3_665 ?
C23 H23 0.9500 . ?

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
Cl2 C36 Cl1 113.5(3) . . ?
Cl2 C36 H36A 108.9 . . ?
Cl1 C36 H36A 108.9 . . ?
Cl2 C36 H36B 108.9 . . ?
Cl1 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
O3 Al1 O2 103.9(3) . . ?
O3 Al1 O1 113.8(3) . . ?
O2 Al1 O1 108.3(3) . . ?
O3 Al1 O4 108.2(3) . . ?
O2 Al1 O4 114.5(3) . . ?
O1 Al1 O4 108.3(3) . . ?
C1 O1 Al1 149.1(4) . . ?
O1 C1 C3 109.7(4) . . ?
O1 C1 C4 111.7(4) . . ?
C3 C1 C4 108.6(3) . . ?
O1 C1 C2 107.6(4) . . ?
C3 C1 C2 110.2(4) . . ?
C4 C1 C2 109.1(3) . . ?
F1 C2 F2 108.5(4) . . ?
F1 C2 F3 108.5(5) . . ?
F2 C2 F3 106.6(5) . . ?
F1 C2 C1 111.5(4) . . ?
F2 C2 C1 110.3(4) . . ?
F3 C2 C1 111.3(5) . . ?
F6 C3 F5 106.2(4) . . ?
F6 C3 F4 108.1(5) . . ?
F5 C3 F4 107.7(4) . . ?
F6 C3 C1 113.2(4) . . ?
F5 C3 C1 111.0(4) . . ?
F4 C3 C1 110.5(4) . . ?
F7 C4 F9 107.3(4) . . ?
F7 C4 F8 107.6(5) . . ?
F9 C4 F8 106.3(4) . . ?
F7 C4 C1 110.3(4) . . ?
F9 C4 C1 112.6(3) . . ?
F8 C4 C1 112.4(4) . . ?
C9 O3 Al1 148.6(3) . . ?
O3 C9 C11 111.5(4) . . ?
O3 C9 C12 110.3(4) . . ?
C11 C9 C12 109.6(4) . . ?
O3 C9 C10 107.2(3) . . ?
C11 C9 C10 109.5(3) . . ?
C12 C9 C10 108.6(4) . . ?
F19 C10 F20 107.4(4) . . ?
F19 C10 F21 107.6(4) . . ?
F20 C10 F21 107.7(4) . . ?
F19 C10 C9 110.9(4) . . ?
F20 C10 C9 110.6(4) . . ?
F21 C10 C9 112.5(4) . . ?
F23 C11 F22 107.9(5) . . ?
F23 C11 F24 107.2(5) . . ?
F22 C11 F24 106.3(4) . . ?
F23 C11 C9 113.2(4) . . ?
F22 C11 C9 110.7(4) . . ?
F24 C11 C9 111.2(4) . . ?
F27 C12 F25 107.8(5) . . ?
F27 C12 F26 107.7(5) . . ?
F25 C12 F26 108.5(5) . . ?
F27 C12 C9 110.4(4) . . ?
F25 C12 C9 110.5(4) . . ?
F26 C12 C9 111.8(5) . . ?
C13 O4 Al1 149.6(4) . . ?
O4 C13 C16 111.0(7) . . ?
O4 C13 C14 107.3(7) . . ?
C16 C13 C14 111.2(8) . . ?
O4 C13 C15 109.3(7) . . ?
C16 C13 C15 109.8(7) . . ?
C14 C13 C15 108.2(8) . . ?
F30 C14 F29 107.3(11) . . ?
F30 C14 F28 107.6(10) . . ?
F29 C14 F28 108.5(11) . . ?
F30 C14 C13 112.4(9) . . ?
F29 C14 C13 110.3(9) . . ?
F28 C14 C13 110.7(10) . . ?
F33 C15 F31 107.4(7) . . ?
F33 C15 F32 107.6(8) . . ?
F31 C15 F32 106.9(9) . . ?
F33 C15 C13 111.0(7) . . ?
F31 C15 C13 111.5(7) . . ?
F32 C15 C13 112.1(8) . . ?
F35 C16 F36 108.4(9) . . ?
F35 C16 F34 106.2(10) . . ?
F36 C16 F34 103.9(10) . . ?
F35 C16 C13 113.1(9) . . ?
F36 C16 C13 111.4(8) . . ?
F34 C16 C13 113.3(11) . . ?
O2 Al1' O1' 110.4(10) . . ?
O2 Al1' O4' 100.6(8) . . ?
O1' Al1' O4' 110.4(10) . . ?
O2 Al1' O3' 118.5(10) . . ?
O1' Al1' O3' 109.8(9) . . ?
O4' Al1' O3' 106.5(9) . . ?
C1' O1' Al1' 149.8(13) . . ?
O1' C1' C3' 111.4(11) . . ?
O1' C1' C2' 109.8(11) . . ?
C3' C1' C2' 111.3(10) . . ?
O1' C1' C4' 106.4(11) . . ?
C3' C1' C4' 109.9(10) . . ?
C2' C1' C4' 107.9(10) . . ?
F2' C2' F3' 108.8(14) . . ?
F2' C2' F1' 107.1(12) . . ?
F3' C2' F1' 107.6(14) . . ?
F2' C2' C1' 112.2(11) . . ?
F3' C2' C1' 112.8(14) . . ?
F1' C2' C1' 108.2(10) . . ?
F4' C3' F5' 110.0(13) . . ?
F4' C3' F6' 105.5(13) . . ?
F5' C3' F6' 106.4(12) . . ?
F4' C3' C1' 111.9(13) . . ?
F5' C3' C1' 111.0(11) . . ?
F6' C3' C1' 111.7(12) . . ?
F7' C4' F8' 110.1(14) . . ?
F7' C4' F9' 110.3(14) . . ?
F8' C4' F9' 108.4(12) . . ?
F7' C4' C1' 110.1(13) . . ?
F8' C4' C1' 109.9(12) . . ?
F9' C4' C1' 107.9(10) . . ?
C9' O3' Al1' 153.2(9) . . ?
O3' C9' C12' 109.8(10) . . ?
O3' C9' C10' 107.7(9) . . ?
C12' C9' C10' 110.4(10) . . ?
O3' C9' C11' 108.1(9) . . ?
C12' C9' C11' 111.6(10) . . ?
C10' C9' C11' 109.2(9) . . ?
F21' C10' F19' 107.3(12) . . ?
F21' C10' F20' 107.6(12) . . ?
F19' C10' F20' 106.0(12) . . ?
F21' C10' C9' 112.5(12) . . ?
F19' C10' C9' 111.7(10) . . ?
F20' C10' C9' 111.5(11) . . ?
F24' C11' F22' 107.6(12) . . ?
F24' C11' F23' 107.4(13) . . ?
F22' C11' F23' 106.5(12) . . ?
F24' C11' C9' 111.1(10) . . ?
F22' C11' C9' 111.7(10) . . ?
F23' C11' C9' 112.2(12) . . ?
F27' C12' F25' 108.0(13) . . ?
F27' C12' F26' 106.0(13) . . ?
F25' C12' F26' 105.7(13) . . ?
F27' C12' C9' 112.0(12) . . ?
F25' C12' C9' 112.5(12) . . ?
F26' C12' C9' 112.2(13) . . ?
C13' O4' Al1' 143.1(9) . . ?
O4' C13' C14' 118.8(10) . . ?
O4' C13' C16' 113.8(10) . . ?
C14' C13' C16' 115.1(10) . . ?
O4' C13' C15' 91.6(8) . . ?
C14' C13' C15' 106.9(9) . . ?
C16' C13' C15' 106.9(9) . . ?
F30' C14' F29' 107.4(12) . . ?
F30' C14' F28' 105.6(12) . . ?
F29' C14' F28' 103.2(12) . . ?
F30' C14' C13' 113.6(11) . . ?
F29' C14' C13' 116.7(11) . . ?
F28' C14' C13' 109.3(12) . . ?
F32' C15' F33' 122.4(13) . . ?
F32' C15' F31' 111.7(13) . . ?
F33' C15' F31' 105.3(11) . . ?
F32' C15' C13' 112.9(13) . . ?
F33' C15' C13' 104.1(10) . . ?
F31' C15' C13' 97.4(9) . . ?
F36' C16' F35' 107.4(12) . . ?
F36' C16' F34' 104.4(13) . . ?
F35' C16' F34' 103.3(13) . . ?
F36' C16' C13' 113.8(11) . . ?
F35' C16' C13' 113.5(11) . . ?
F34' C16' C13' 113.5(14) . . ?
C15A C13A C16A 109.8(8) . . ?
C15A C13A C14A 108.5(8) . . ?
C16A C13A C14A 109.9(8) . . ?
F28A C14A F30A 109.2(12) . . ?
F28A C14A F29A 111.4(11) . . ?
F30A C14A F29A 107.3(12) . . ?
F28A C14A C13A 113.2(11) . . ?
F30A C14A C13A 106.5(9) . . ?
F29A C14A C13A 109.0(9) . . ?
F31A C15A F33A 107.0(12) . . ?
F31A C15A F32A 99.3(11) . . ?
F33A C15A F32A 97.9(12) . . ?
F31A C15A C13A 121.2(11) . . ?
F33A C15A C13A 117.4(11) . . ?
F32A C15A C13A 110.1(11) . . ?
F34A C16A F36A 109.6(12) . . ?
F34A C16A F35A 107.8(12) . . ?
F36A C16A F35A 108.4(12) . . ?
F34A C16A C13A 113.8(12) . . ?
F36A C16A C13A 108.5(9) . . ?
F35A C16A C13A 108.6(9) . . ?
C24 S1 C30 103.3(6) . . ?
C25 C24 C29 120.7(9) . . ?
C25 C24 S1 123.6(8) . . ?
C29 C24 S1 115.6(8) . . ?
N1 C25 C26 120.4(9) . . ?
N1 C25 C24 122.4(10) . . ?
C26 C25 C24 117.2(10) . . ?
C27 C26 C25 121.2(12) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C26 C27 C28 121.3(11) . . ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 . . ?
C29 C28 C27 119.4(11) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C28 C29 C24 120.2(10) . . ?
C28 C29 H29A 119.9 . . ?
C24 C29 H29A 119.9 . . ?
C35 C30 C31 119.4(10) . . ?
C35 C30 S1 116.2(8) . . ?
C31 C30 S1 124.4(8) . . ?
C32 C31 N1 119.9(9) . . ?
C32 C31 C30 118.5(10) . . ?
N1 C31 C30 121.5(9) . . ?
C33 C32 C31 121.0(12) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C34 119.3(12) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
C35 C34 C33 120.6(11) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C30 121.1(11) . . ?
C34 C35 H35A 119.5 . . ?
C30 C35 H35A 119.5 . . ?
C25 N1 C31 124.7(9) . . ?
C25 N1 C20 117.8(8) . . ?
C31 N1 C20 117.5(8) . . ?
C24' S1' C30' 104.4(6) . . ?
C29' C24' C25' 118.0(9) . . ?
C29' C24' S1' 117.5(8) . . ?
C25' C24' S1' 124.5(8) . . ?
N1' C25' C26' 119.9(9) . . ?
N1' C25' C24' 120.5(9) . . ?
C26' C25' C24' 119.6(10) . . ?
C27' C26' C25' 119.9(12) . . ?
C27' C26' H26B 120.0 . . ?
C25' C26' H26B 120.0 . . ?
C28' C27' C26' 119.8(12) . . ?
C28' C27' H27B 120.1 . . ?
C26' C27' H27B 120.1 . . ?
C27' C28' C29' 121.5(11) . . ?
C27' C28' H28B 119.3 . . ?
C29' C28' H28B 119.3 . . ?
C28' C29' C24' 121.1(10) . . ?
C28' C29' H29B 119.4 . . ?
C24' C29' H29B 119.4 . . ?
C35' C30' C31' 121.8(10) . . ?
C35' C30' S1' 115.7(8) . . ?
C31' C30' S1' 122.5(8) . . ?
C32' C31' N1' 120.9(9) . . ?
C32' C31' C30' 117.9(9) . . ?
N1' C31' C30' 121.2(9) . . ?
C31' C32' C33' 120.6(11) . . ?
C31' C32' H32B 119.7 . . ?
C33' C32' H32B 119.7 . . ?
C32' C33' C34' 120.2(10) . . ?
C32' C33' H33B 119.9 . . ?
C34' C33' H33B 119.9 . . ?
C35' C34' C33' 120.4(10) . . ?
C35' C34' H34B 119.8 . . ?
C33' C34' H34B 119.8 . . ?
C34' C35' C30' 119.1(10) . . ?
C34' C35' H35B 120.5 . . ?
C30' C35' H35B 120.5 . . ?
C25' N1' C31' 126.4(9) . . ?
C25' N1' C20 117.2(8) . . ?
C31' N1' C20 116.3(8) . . ?
O2 C5 C8 111.2(2) . . ?
O2 C5 C7 110.8(3) . . ?
C8 C5 C7 109.2(3) . . ?
O2 C5 C6 106.3(2) . . ?
C8 C5 C6 109.8(3) . . ?
C7 C5 C6 109.5(3) . . ?
F11 C6 F10 107.8(3) . . ?
F11 C6 F12 108.2(3) . . ?
F10 C6 F12 106.3(3) . . ?
F11 C6 C5 110.8(3) . . ?
F10 C6 C5 111.5(3) . . ?
F12 C6 C5 112.1(3) . . ?
F13 C7 F15 108.1(3) . . ?
F13 C7 F14 107.4(3) . . ?
F15 C7 F14 107.4(3) . . ?
F13 C7 C5 111.5(3) . . ?
F15 C7 C5 110.6(3) . . ?
F14 C7 C5 111.6(3) . . ?
F17 C8 F18 106.7(3) . . ?
F17 C8 F16 107.1(3) . . ?
F18 C8 F16 107.4(3) . . ?
F17 C8 C5 111.6(3) . . ?
F18 C8 C5 110.7(3) . . ?
F16 C8 C5 113.0(3) . . ?
C18 C17 C23 121.0(3) . 3_665 ?
C18 C17 H17 119.5 . . ?
C23 C17 H17 119.5 3_665 . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C18 123.1(2) . . ?
C20 C19 C21 118.2(2) . 3_665 ?
C18 C19 C21 118.7(2) . 3_665 ?
C21 C20 C19 123.8(2) . . ?
C21 C20 N1 118.7(16) . . ?
C19 C20 N1 117.4(15) . . ?
C21 C20 N1' 117.3(16) . . ?
C19 C20 N1' 118.8(16) . . ?
N1 C20 N1' 7.3(9) . . ?
C20 C21 C22 123.4(2) . . ?
C20 C21 C19 118.1(2) . 3_665 ?
C22 C21 C19 118.5(2) . 3_665 ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C17 120.4(3) . 3_665 ?
C22 C23 H23 119.8 . . ?
C17 C23 H23 119.8 3_665 . ?
C5 O2 Al1' 148.2(6) . . ?
C5 O2 Al1 147.8(3) . . ?
Al1' O2 Al1 2.9(7) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.070


# start Validation Reply Form
_vrf_PLAT088_1                   
;
PROBLEM: Poor Data / Parameter Ratio .................... 7.66 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 this complex, which has been also fully 
characterized by elemental analysis, UV-Vis, EPR and SQUID 
measurements, assisted by DFT 
calculation. We believe the key findings of the structural 
feature of the complex  are unambiguous.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1046930'
_audit_update_record             
;
2015-02-03 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H24 N2, 2(C16 Al F36 O4)'
_chemical_formula_sum            'C62 H24 Al2 F72 N2 O8'
_chemical_formula_weight         2346.79

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '

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

_cell_length_a                   27.656(3)
_cell_length_b                   11.2980(10)
_cell_length_c                   25.570(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.846(2)
_cell_angle_gamma                90.00
_cell_volume                     7961.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7733
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.18

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4592
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9119
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'

_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52390
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         27.47
_reflns_number_total             18198
_reflns_number_gt                10987
_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)+(0.0444P)²+1.7415P] 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         18198
_refine_ls_number_parameters     1551
_refine_ls_number_restraints     1046
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.002
_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
C13A C 0.28367(15) 0.2794(3) 0.12091(14) 0.0200(10) Uani 0.823(3) 1 d PDU A 1
C14A C 0.29685(17) 0.1569(3) 0.14527(15) 0.0359(11) Uani 0.823(3) 1 d PDU A 1
C15A C 0.23920(14) 0.3301(4) 0.14649(15) 0.0338(10) Uani 0.823(3) 1 d PDU A 1
C16A C 0.26957(13) 0.2641(3) 0.06093(12) 0.0232(8) Uani 0.823(3) 1 d PDU A 1
F28A F 0.2574(3) 0.0913(4) 0.1525(2) 0.0509(17) Uani 0.823(3) 1 d PDU A 1
F29A F 0.3220(2) 0.1678(6) 0.1913(2) 0.0560(13) Uani 0.823(3) 1 d PDU A 1
F30A F 0.32421(10) 0.09451(19) 0.11427(12) 0.0462(7) Uani 0.823(3) 1 d PDU A 1
F31A F 0.19741(15) 0.2800(4) 0.12886(18) 0.0470(11) Uani 0.823(3) 1 d PDU A 1
F32A F 0.23517(18) 0.4476(3) 0.13697(14) 0.0372(10) Uani 0.823(3) 1 d PDU A 1
F33A F 0.24426(10) 0.3159(3) 0.19844(8) 0.0481(8) Uani 0.823(3) 1 d PDU A 1
F34A F 0.24065(17) 0.1699(5) 0.0509(2) 0.0309(11) Uani 0.823(3) 1 d PDU A 1
F35A F 0.30850(19) 0.2507(5) 0.03494(18) 0.0278(10) Uani 0.823(3) 1 d PDU A 1
F36A F 0.24593(9) 0.3595(2) 0.04175(9) 0.0298(6) Uani 0.823(3) 1 d PDU A 1
C13C C 0.2871(5) 0.2731(11) 0.1189(5) 0.025(4) Uani 0.177(3) 1 d PDU A 2
C14C C 0.2894(5) 0.1877(10) 0.1665(5) 0.038(4) Uani 0.177(3) 1 d PDU A 2
C15C C 0.2369(4) 0.3361(11) 0.1144(5) 0.049(4) Uani 0.177(3) 1 d PDU A 2
C16C C 0.2944(4) 0.2052(10) 0.0684(4) 0.027(3) Uani 0.177(3) 1 d PDU A 2
F28C F 0.2644(12) 0.0885(16) 0.1551(11) 0.059(9) Uani 0.177(3) 1 d PDU A 2
F29C F 0.3353(7) 0.157(3) 0.1803(9) 0.056(7) Uani 0.177(3) 1 d PDU A 2
F30C F 0.2704(5) 0.2410(12) 0.2066(4) 0.054(4) Uani 0.177(3) 1 d PDU A 2
F31C F 0.2014(7) 0.2578(18) 0.1190(9) 0.080(8) Uani 0.177(3) 1 d PDU A 2
F32C F 0.2357(8) 0.4163(15) 0.1528(6) 0.048(6) Uani 0.177(3) 1 d PDU A 2
F33C F 0.2301(5) 0.3909(11) 0.0681(5) 0.061(4) Uani 0.177(3) 1 d PDU A 2
F34C F 0.2531(6) 0.153(2) 0.0485(11) 0.029(5) Uani 0.177(3) 1 d PDU A 2
F35C F 0.3094(10) 0.276(2) 0.0313(7) 0.035(6) Uani 0.177(3) 1 d PDU A 2
F36C F 0.3270(4) 0.1191(8) 0.0771(5) 0.036(3) Uani 0.177(3) 1 d PDU A 2
C13B C 0.0658(2) 0.2502(6) 0.4239(2) 0.024(2) Uani 0.576(4) 1 d PDU B 3
C14B C 0.0575(3) 0.3558(7) 0.3862(3) 0.048(3) Uani 0.576(4) 1 d PDU B 3
C15B C 0.1025(3) 0.2853(6) 0.4695(3) 0.038(2) Uani 0.576(4) 1 d PDU B 3
C16B C 0.0170(2) 0.2180(6) 0.4469(3) 0.0427(18) Uani 0.576(4) 1 d PDU B 3
F28B F 0.0556(3) 0.4592(7) 0.4114(3) 0.062(2) Uani 0.576(4) 1 d PDU B 3
F29B F 0.09405(19) 0.3646(4) 0.35514(19) 0.0530(13) Uani 0.576(4) 1 d PDU B 3
F30B F 0.01619(17) 0.3407(4) 0.35535(17) 0.0732(16) Uani 0.576(4) 1 d PDU B 3
F31B F 0.0831(4) 0.3538(8) 0.5053(4) 0.051(2) Uani 0.576(4) 1 d PDU B 3
F32B F 0.12109(18) 0.1913(4) 0.49498(15) 0.0526(13) Uani 0.576(4) 1 d PDU B 3
F33B F 0.13938(13) 0.3478(4) 0.45218(17) 0.0563(13) Uani 0.576(4) 1 d PDU B 3
F34B F -0.0068(4) 0.3142(8) 0.4603(4) 0.053(3) Uani 0.576(4) 1 d PDU B 3
F35B F -0.01153(17) 0.1596(5) 0.4114(2) 0.0581(16) Uani 0.576(4) 1 d PDU B 3
F36B F 0.02472(16) 0.1497(3) 0.48904(16) 0.0583(13) Uani 0.576(4) 1 d PDU B 3
C13D C 0.0606(3) 0.2523(7) 0.4188(3) 0.025(3) Uani 0.424(4) 1 d PDU B 4
C14D C 0.0681(4) 0.3634(7) 0.3862(4) 0.039(3) Uani 0.424(4) 1 d PDU B 4
C15D C 0.0843(3) 0.2694(9) 0.4750(3) 0.046(3) Uani 0.424(4) 1 d PDU B 4
C16D C 0.0058(3) 0.2287(7) 0.4212(3) 0.029(2) Uani 0.424(4) 1 d PDU B 4
F28D F 0.0375(3) 0.4510(9) 0.3965(4) 0.055(3) Uani 0.424(4) 1 d PDU B 4
F29D F 0.0614(3) 0.3414(5) 0.33490(19) 0.0594(19) Uani 0.424(4) 1 d PDU B 4
F30D F 0.1128(2) 0.4063(4) 0.3950(3) 0.0638(19) Uani 0.424(4) 1 d PDU B 4
F31D F 0.0745(5) 0.3752(10) 0.4944(5) 0.054(3) Uani 0.424(4) 1 d PDU B 4
F32D F 0.1324(2) 0.2575(7) 0.4766(3) 0.058(2) Uani 0.424(4) 1 d PDU B 4
F33D F 0.0686(2) 0.1881(4) 0.50734(16) 0.0535(17) Uani 0.424(4) 1 d PDU B 4
F34D F -0.0150(6) 0.3050(11) 0.4520(5) 0.045(3) Uani 0.424(4) 1 d PDU B 4
F35D F -0.0021(2) 0.1200(5) 0.4378(2) 0.0446(17) Uani 0.424(4) 1 d PDU B 4
F36D F -0.01751(17) 0.2380(5) 0.37381(18) 0.0497(15) Uani 0.424(4) 1 d PDU B 4
Al1A Al 0.38182(3) 0.39203(7) 0.13152(3) 0.01597(17) Uani 1 1 d . A .
Al1B Al 0.12413(3) 0.09406(7) 0.36122(3) 0.01674(18) Uani 1 1 d . B .
C17 C 0.28800(10) 0.7417(2) 0.29147(10) 0.0185(6) Uani 1 1 d . . .
C18 C 0.27292(10) 0.8405(2) 0.25884(10) 0.0194(6) Uani 1 1 d . . .
H18 H 0.2880 0.9153 0.2650 0.023 Uiso 1 1 calc R . .
C19 C 0.23773(10) 0.8286(2) 0.21961(10) 0.0197(6) Uani 1 1 d . . .
H19 H 0.2277 0.8956 0.1990 0.024 Uiso 1 1 calc R . .
C20 C 0.21511(10) 0.7159(2) 0.20834(10) 0.0192(6) Uani 1 1 d . . .
C21 C 0.23137(10) 0.6163(2) 0.23995(10) 0.0187(6) Uani 1 1 d . . .
H21 H 0.2171 0.5408 0.2329 0.022 Uiso 1 1 calc R . .
C22 C 0.26644(10) 0.6282(2) 0.27933(10) 0.0185(6) Uani 1 1 d . . .
H22 H 0.2771 0.5609 0.2993 0.022 Uiso 1 1 calc R . .
C23 C 0.32532(10) 0.6717(2) 0.37566(10) 0.0183(6) Uani 1 1 d . . .
C24 C 0.28393(11) 0.6309(2) 0.39692(10) 0.0231(6) Uani 1 1 d . . .
H24 H 0.2526 0.6552 0.3829 0.028 Uiso 1 1 calc R . .
C25 C 0.28946(12) 0.5536(2) 0.43916(10) 0.0275(7) Uani 1 1 d . . .
H25 H 0.2616 0.5244 0.4543 0.033 Uiso 1 1 calc R . .
C26 C 0.33502(12) 0.5190(2) 0.45931(11) 0.0294(7) Uani 1 1 d . . .
H26 H 0.3383 0.4658 0.4881 0.035 Uiso 1 1 calc R . .
C27 C 0.37614(12) 0.5612(2) 0.43792(11) 0.0283(7) Uani 1 1 d . . .
H27 H 0.4074 0.5370 0.4521 0.034 Uiso 1 1 calc R . .
C28 C 0.37137(11) 0.6384(2) 0.39588(10) 0.0216(6) Uani 1 1 d . . .
H28 H 0.3993 0.6683 0.3811 0.026 Uiso 1 1 calc R . .
C29 C 0.35248(10) 0.8562(2) 0.33811(10) 0.0204(6) Uani 1 1 d . . .
C30 C 0.35602(12) 0.9177(2) 0.38527(11) 0.0265(7) Uani 1 1 d . . .
H30 H 0.3379 0.8935 0.4134 0.032 Uiso 1 1 calc R . .
C31 C 0.38642(12) 1.0146(3) 0.39050(12) 0.0351(8) Uani 1 1 d . . .
H31 H 0.3892 1.0582 0.4224 0.042 Uiso 1 1 calc R . .
C32 C 0.41290(12) 1.0482(3) 0.34948(13) 0.0360(8) Uani 1 1 d . . .
H32 H 0.4339 1.1148 0.3535 0.043 Uiso 1 1 calc R . .
C33 C 0.40928(11) 0.9865(3) 0.30294(13) 0.0332(7) Uani 1 1 d . . .
H33 H 0.4276 1.0106 0.2750 0.040 Uiso 1 1 calc R . .
C34 C 0.37884(11) 0.8891(2) 0.29678(12) 0.0275(7) Uani 1 1 d . . .
H34 H 0.3761 0.8457 0.2648 0.033 Uiso 1 1 calc R . .
C35 C 0.17679(11) 0.7868(2) 0.12571(10) 0.0199(6) Uani 1 1 d . . .
C36 C 0.13194(11) 0.8304(2) 0.10651(10) 0.0244(6) Uani 1 1 d . . .
H36 H 0.1032 0.8054 0.1212 0.029 Uiso 1 1 calc R . .
C37 C 0.12969(12) 0.9109(2) 0.06556(11) 0.0277(7) Uani 1 1 d . . .
H37 H 0.0993 0.9425 0.0522 0.033 Uiso 1 1 calc R . .
C38 C 0.17177(13) 0.9453(3) 0.04410(11) 0.0323(8) Uani 1 1 d . . .
H38 H 0.1701 1.0013 0.0163 0.039 Uiso 1 1 calc R . .
C39 C 0.21634(12) 0.8990(2) 0.06287(10) 0.0283(7) Uani 1 1 d . . .
H39 H 0.2450 0.9221 0.0475 0.034 Uiso 1 1 calc R . .
C40 C 0.21901(11) 0.8193(2) 0.10379(10) 0.0234(6) Uani 1 1 d . . .
H40 H 0.2494 0.7870 0.1168 0.028 Uiso 1 1 calc R . .
C41 C 0.14474(10) 0.6121(2) 0.16739(10) 0.0203(6) Uani 1 1 d . . .
C42 C 0.12384(11) 0.5796(2) 0.21295(11) 0.0261(7) Uani 1 1 d . . .
H42 H 0.1332 0.6176 0.2454 0.031 Uiso 1 1 calc R . .
C43 C 0.08927(11) 0.4913(3) 0.21016(12) 0.0320(7) Uani 1 1 d . . .
H43 H 0.0751 0.4671 0.2410 0.038 Uiso 1 1 calc R . .
C44 C 0.07512(12) 0.4380(3) 0.16288(13) 0.0361(8) Uani 1 1 d . . .
H44 H 0.0509 0.3782 0.1613 0.043 Uiso 1 1 calc R . .
C45 C 0.09585(12) 0.4707(2) 0.11769(12) 0.0339(8) Uani 1 1 d . . .
H45 H 0.0858 0.4332 0.0853 0.041 Uiso 1 1 calc R . .
C46 C 0.13082(11) 0.5572(2) 0.11935(11) 0.0257(7) Uani 1 1 d . . .
H46 H 0.1453 0.5794 0.0884 0.031 Uiso 1 1 calc R . .
C1A C 0.37617(11) 0.6372(2) 0.08847(10) 0.0219(6) Uani 1 1 d . . .
C2A C 0.42221(12) 0.6732(3) 0.06148(12) 0.0303(7) Uani 1 1 d . . .
C3A C 0.36121(11) 0.7408(2) 0.12370(11) 0.0264(7) Uani 1 1 d . . .
C4A C 0.33421(12) 0.6105(2) 0.04614(11) 0.0279(7) Uani 1 1 d . . .
C5A C 0.44825(11) 0.2472(2) 0.07299(10) 0.0219(6) Uani 1 1 d . . .
C6A C 0.44640(12) 0.2499(3) 0.01175(12) 0.0292(7) Uani 1 1 d . . .
C7A C 0.44915(12) 0.1162(3) 0.09175(12) 0.0304(7) Uani 1 1 d . . .
C8A C 0.49513(11) 0.3098(3) 0.09576(11) 0.0282(7) Uani 1 1 d . . .
C9A C 0.42033(11) 0.4036(2) 0.24339(10) 0.0218(6) Uani 1 1 d . . .
C10A C 0.46245(11) 0.3279(3) 0.26920(11) 0.0294(7) Uani 1 1 d . . .
C11A C 0.37430(12) 0.3823(3) 0.27287(11) 0.0275(7) Uani 1 1 d . . .
C12A C 0.43434(14) 0.5367(3) 0.24754(12) 0.0367(8) Uani 1 1 d . . .
C1B C 0.08417(11) 0.0605(2) 0.25105(11) 0.0266(7) Uani 1 1 d . . .
C2B C 0.10895(11) 0.1013(3) 0.20153(10) 0.0271(7) Uani 1 1 d . . .
C3B C 0.03280(12) 0.1155(3) 0.24935(12) 0.0407(9) Uani 1 1 d . . .
C4B C 0.08128(15) -0.0776(3) 0.25087(12) 0.0411(9) Uani 1 1 d . . .
C5B C 0.22059(10) 0.2053(2) 0.35846(10) 0.0196(6) Uani 1 1 d . . .
C6B C 0.25740(11) 0.2176(2) 0.40725(11) 0.0256(7) Uani 1 1 d . . .
C7B C 0.21525(11) 0.3253(2) 0.32959(11) 0.0246(6) Uani 1 1 d . . .
C8B C 0.23997(11) 0.1109(2) 0.32125(11) 0.0241(6) Uani 1 1 d . . .
C9B C 0.13263(11) -0.1398(2) 0.41372(11) 0.0240(6) Uani 1 1 d . . .
C10B C 0.08512(13) -0.1486(3) 0.44165(13) 0.0378(8) Uani 1 1 d . . .
C11B C 0.14198(13) -0.2592(3) 0.38604(13) 0.0329(8) Uani 1 1 d . . .
C12B C 0.17559(13) -0.1136(3) 0.45487(11) 0.0329(7) Uani 1 1 d . . .
F1A F 0.41848(7) 0.78242(15) 0.04125(8) 0.0445(5) Uani 1 1 d . . .
F2A F 0.46128(7) 0.67068(15) 0.09511(8) 0.0407(5) Uani 1 1 d . . .
F3A F 0.42946(7) 0.59890(16) 0.02248(7) 0.0433(5) Uani 1 1 d . . .
F4A F 0.33980(7) 0.82956(14) 0.09579(7) 0.0362(4) Uani 1 1 d . . .
F5A F 0.32962(7) 0.70417(14) 0.15701(6) 0.0342(4) Uani 1 1 d . . .
F6A F 0.39930(7) 0.78557(14) 0.15224(7) 0.0385(5) Uani 1 1 d . . .
F7A F 0.33020(7) 0.69125(15) 0.00760(6) 0.0410(5) Uani 1 1 d . . .
F8A F 0.34035(7) 0.50585(14) 0.02376(6) 0.0349(4) Uani 1 1 d . . .
F9A F 0.29150(6) 0.60687(15) 0.06682(7) 0.0350(4) Uani 1 1 d . . .
F10A F 0.47675(7) 0.17247(17) -0.00730(7) 0.0449(5) Uani 1 1 d . . .
F11A F 0.40180(7) 0.22552(16) -0.00968(6) 0.0367(4) Uani 1 1 d . . .
F12A F 0.45799(7) 0.35690(16) -0.00490(7) 0.0399(5) Uani 1 1 d . . .
F13A F 0.49288(7) 0.06628(15) 0.08940(7) 0.0451(5) Uani 1 1 d . . .
F14A F 0.43771(7) 0.10860(15) 0.14100(7) 0.0408(5) Uani 1 1 d . . .
F15A F 0.41708(8) 0.05093(15) 0.06242(7) 0.0441(5) Uani 1 1 d . . .
F16A F 0.53326(6) 0.28575(16) 0.06919(7) 0.0407(5) Uani 1 1 d . . .
F17A F 0.48905(7) 0.42658(14) 0.09550(8) 0.0419(5) Uani 1 1 d . . .
F18A F 0.50688(6) 0.27851(15) 0.14571(6) 0.0351(4) Uani 1 1 d . . .
F19A F 0.46486(7) 0.33134(16) 0.32163(6) 0.0403(5) Uani 1 1 d . . .
F20A F 0.45759(7) 0.21603(14) 0.25443(7) 0.0364(4) Uani 1 1 d . . .
F21A F 0.50519(7) 0.36528(18) 0.25485(7) 0.0458(5) Uani 1 1 d . . .
F22A F 0.37577(7) 0.43821(17) 0.31918(6) 0.0441(5) Uani 1 1 d . . .
F23A F 0.33472(6) 0.42129(16) 0.24434(7) 0.0368(4) Uani 1 1 d . . .
F24A F 0.36774(7) 0.26810(15) 0.28199(6) 0.0336(4) Uani 1 1 d . . .
F25A F 0.45641(8) 0.56433(16) 0.29444(7) 0.0544(6) Uani 1 1 d . . .
F26A F 0.46371(8) 0.56537(16) 0.21113(7) 0.0474(5) Uani 1 1 d . . .
F27A F 0.39495(8) 0.60602(15) 0.24032(7) 0.0485(5) Uani 1 1 d . . .
F1B F 0.07887(7) 0.09451(18) 0.15756(6) 0.0434(5) Uani 1 1 d . . .
F2B F 0.12422(7) 0.21196(14) 0.20659(6) 0.0343(4) Uani 1 1 d . . .
F3B F 0.14761(7) 0.03442(15) 0.19375(6) 0.0349(4) Uani 1 1 d . . .
F4B F 0.00141(7) 0.0627(2) 0.21383(7) 0.0655(7) Uani 1 1 d . . .
F5B F 0.01509(7) 0.10376(19) 0.29591(7) 0.0476(5) Uani 1 1 d . . .
F6B F 0.03389(8) 0.22977(19) 0.23849(8) 0.0541(6) Uani 1 1 d . . .
F7B F 0.06419(9) -0.12046(18) 0.20423(7) 0.0628(7) Uani 1 1 d . . .
F8B F 0.12487(9) -0.12527(15) 0.26240(7) 0.0478(5) Uani 1 1 d . . .
F9B F 0.05220(8) -0.11405(17) 0.28635(7) 0.0559(6) Uani 1 1 d . . .
F10B F 0.29816(6) 0.27408(15) 0.39673(7) 0.0356(4) Uani 1 1 d . . .
F11B F 0.23786(6) 0.27846(14) 0.44453(6) 0.0318(4) Uani 1 1 d . . .
F12B F 0.27003(7) 0.11172(15) 0.42687(6) 0.0343(4) Uani 1 1 d . . .
F13B F 0.25468(7) 0.35247(14) 0.30453(6) 0.0349(4) Uani 1 1 d . . .
F14B F 0.17730(7) 0.32598(14) 0.29421(6) 0.0334(4) Uani 1 1 d . . .
F15B F 0.20878(6) 0.41355(13) 0.36298(6) 0.0313(4) Uani 1 1 d . . .
F16B F 0.28746(6) 0.12033(14) 0.31627(6) 0.0295(4) Uani 1 1 d . . .
F17B F 0.23219(7) 0.00200(14) 0.33909(6) 0.0351(4) Uani 1 1 d . . .
F18B F 0.21772(6) 0.11711(15) 0.27307(6) 0.0331(4) Uani 1 1 d . . .
F19B F 0.08106(8) -0.25339(17) 0.46528(8) 0.0557(6) Uani 1 1 d . . .
F20B F 0.04673(7) -0.13577(17) 0.40735(8) 0.0500(5) Uani 1 1 d . . .
F21B F 0.08295(8) -0.06464(17) 0.47766(7) 0.0503(6) Uani 1 1 d . . .
F22B F 0.15852(8) -0.34359(14) 0.41971(7) 0.0466(5) Uani 1 1 d . . .
F23B F 0.17466(7) -0.24685(15) 0.35105(7) 0.0382(5) Uani 1 1 d . . .
F24B F 0.10164(8) -0.29985(15) 0.35994(8) 0.0466(5) Uani 1 1 d . . .
F25B F 0.17385(8) -0.17769(16) 0.49862(7) 0.0478(5) Uani 1 1 d . . .
F26B F 0.17584(7) -0.00023(15) 0.46893(6) 0.0402(5) Uani 1 1 d . . .
F27B F 0.21816(7) -0.13609(16) 0.43599(7) 0.0415(5) Uani 1 1 d . . .
N1 N 0.32089(8) 0.75454(18) 0.33286(8) 0.0188(5) Uani 1 1 d . . .
N2 N 0.17995(8) 0.70477(18) 0.16875(8) 0.0193(5) Uani 1 1 d . . .
O1A O 0.38639(7) 0.54182(15) 0.11953(7) 0.0227(4) Uani 1 1 d . . .
O2A O 0.40780(7) 0.30140(16) 0.08733(7) 0.0235(4) Uani 1 1 d . . .
O3A O 0.41203(7) 0.36890(15) 0.19262(6) 0.0193(4) Uani 1 1 d . . .
O4A O 0.32086(7) 0.35769(15) 0.12902(7) 0.0201(4) Uani 1 1 d D . .
O1B O 0.11141(7) 0.10025(15) 0.29388(6) 0.0201(4) Uani 1 1 d . . .
O2B O 0.17734(7) 0.17228(15) 0.37505(7) 0.0214(4) Uani 1 1 d . . .
O3B O 0.12914(7) -0.05482(15) 0.37618(7) 0.0220(4) Uani 1 1 d . . .
O4B O 0.08067(7) 0.15414(15) 0.39773(7) 0.0216(4) Uani 1 1 d 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
C13A O4A 1.359(4) . ?
C13A C14A 1.549(5) . ?
C13A C15A 1.550(6) . ?
C13A C16A 1.560(5) . ?
C14A F29A 1.320(6) . ?
C14A F30A 1.341(5) . ?
C14A F28A 1.345(6) . ?
C15A F31A 1.331(5) . ?
C15A F33A 1.333(4) . ?
C15A F32A 1.353(5) . ?
C16A F35A 1.321(5) . ?
C16A F36A 1.333(4) . ?
C16A F34A 1.343(5) . ?
C13C O4A 1.346(14) . ?
C13C C16C 1.529(12) . ?
C13C C14C 1.551(13) . ?
C13C C15C 1.556(13) . ?
C14C F29C 1.333(13) . ?
C14C F30C 1.335(11) . ?
C14C F28C 1.335(12) . ?
C15C F31C 1.334(12) . ?
C15C F33C 1.337(12) . ?
C15C F32C 1.338(12) . ?
C16C F36C 1.332(11) . ?
C16C F35C 1.332(12) . ?
C16C F34C 1.343(12) . ?
C13B O4B 1.357(7) . ?
C13B C15B 1.532(9) . ?
C13B C14B 1.540(9) . ?
C13B C16B 1.559(8) . ?
C14B F28B 1.338(9) . ?
C14B F29B 1.342(8) . ?
C14B F30B 1.342(9) . ?
C15B F32B 1.326(8) . ?
C15B F31B 1.346(8) . ?
C15B F33B 1.346(8) . ?
C16B F36B 1.327(7) . ?
C16B F35B 1.328(7) . ?
C16B F34B 1.330(8) . ?
C13D O4B 1.370(9) . ?
C13D C14D 1.530(10) . ?
C13D C15D 1.543(10) . ?
C13D C16D 1.546(10) . ?
C14D F30D 1.328(10) . ?
C14D F29D 1.333(10) . ?
C14D F28D 1.344(10) . ?
C15D F31D 1.331(10) . ?
C15D F33D 1.332(10) . ?
C15D F32D 1.332(9) . ?
C16D F35D 1.324(9) . ?
C16D F36D 1.327(8) . ?
C16D F34D 1.330(9) . ?
Al1A O2A 1.7258(19) . ?
Al1A O4A 1.726(2) . ?
Al1A O1A 1.7264(18) . ?
Al1A O3A 1.7281(19) . ?
Al1B O4B 1.7225(19) . ?
Al1B O2B 1.727(2) . ?
Al1B O3B 1.7280(18) . ?
Al1B O1B 1.7295(18) . ?
C17 N1 1.344(3) . ?
C17 C18 1.434(4) . ?
C17 C22 1.436(4) . ?
C18 C19 1.344(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.437(4) . ?
C19 H19 0.9500 . ?
C20 N2 1.349(3) . ?
C20 C21 1.435(4) . ?
C21 C22 1.345(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.385(4) . ?
C23 C24 1.387(4) . ?
C23 N1 1.437(3) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.384(4) . ?
C29 C30 1.388(4) . ?
C29 N1 1.443(3) . ?
C30 C31 1.380(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.385(4) . ?
C35 C40 1.387(4) . ?
C35 N2 1.436(3) . ?
C36 C37 1.385(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.393(4) . ?
C41 C46 1.401(4) . ?
C41 N2 1.428(3) . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.373(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C1A O1A 1.354(3) . ?
C1A C4A 1.548(4) . ?
C1A C2A 1.553(4) . ?
C1A C3A 1.554(4) . ?
C2A F2A 1.323(4) . ?
C2A F3A 1.332(3) . ?
C2A F1A 1.338(3) . ?
C3A F6A 1.330(3) . ?
C3A F5A 1.336(3) . ?
C3A F4A 1.340(3) . ?
C4A F8A 1.330(3) . ?
C4A F9A 1.335(3) . ?
C4A F7A 1.341(3) . ?
C5A O2A 1.353(3) . ?
C5A C8A 1.546(4) . ?
C5A C7A 1.556(4) . ?
C5A C6A 1.563(4) . ?
C6A F12A 1.330(3) . ?
C6A F10A 1.332(3) . ?
C6A F11A 1.335(4) . ?
C7A F14A 1.327(3) . ?
C7A F15A 1.334(3) . ?
C7A F13A 1.341(4) . ?
C8A F16A 1.330(3) . ?
C8A F17A 1.330(3) . ?
C8A F18A 1.339(3) . ?
C9A O3A 1.357(3) . ?
C9A C10A 1.548(4) . ?
C9A C11A 1.552(4) . ?
C9A C12A 1.554(4) . ?
C10A F20A 1.322(3) . ?
C10A F21A 1.336(3) . ?
C10A F19A 1.337(3) . ?
C11A F24A 1.327(3) . ?
C11A F23A 1.338(3) . ?
C11A F22A 1.340(3) . ?
C12A F26A 1.326(4) . ?
C12A F25A 1.336(3) . ?
C12A F27A 1.341(4) . ?
C1B O1B 1.353(3) . ?
C1B C3B 1.548(5) . ?
C1B C2B 1.559(4) . ?
C1B C4B 1.563(4) . ?
C2B F2B 1.323(3) . ?
C2B F3B 1.337(3) . ?
C2B F1B 1.343(3) . ?
C3B F6B 1.322(4) . ?
C3B F5B 1.331(3) . ?
C3B F4B 1.342(4) . ?
C4B F9B 1.328(4) . ?
C4B F8B 1.330(4) . ?
C4B F7B 1.336(3) . ?
C5B O2B 1.355(3) . ?
C5B C7B 1.544(4) . ?
C5B C6B 1.548(4) . ?
C5B C8B 1.555(4) . ?
C6B F11B 1.327(3) . ?
C6B F12B 1.332(3) . ?
C6B F10B 1.342(3) . ?
C7B F14B 1.326(3) . ?
C7B F15B 1.335(3) . ?
C7B F13B 1.346(3) . ?
C8B F18B 1.332(3) . ?
C8B F16B 1.334(3) . ?
C8B F17B 1.336(3) . ?
C9B O3B 1.355(3) . ?
C9B C12B 1.547(4) . ?
C9B C10B 1.551(4) . ?
C9B C11B 1.556(4) . ?
C10B F21B 1.327(4) . ?
C10B F20B 1.327(4) . ?
C10B F19B 1.339(3) . ?
C11B F23B 1.332(3) . ?
C11B F24B 1.332(4) . ?
C11B F22B 1.339(3) . ?
C12B F26B 1.330(3) . ?
C12B F27B 1.334(4) . ?
C12B F25B 1.337(3) . ?

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
O4A C13A C14A 111.8(3) . . ?
O4A C13A C15A 108.2(3) . . ?
C14A C13A C15A 109.2(3) . . ?
O4A C13A C16A 110.2(3) . . ?
C14A C13A C16A 109.1(3) . . ?
C15A C13A C16A 108.3(3) . . ?
F29A C14A F30A 107.2(4) . . ?
F29A C14A F28A 107.5(4) . . ?
F30A C14A F28A 107.3(4) . . ?
F29A C14A C13A 111.3(4) . . ?
F30A C14A C13A 110.9(3) . . ?
F28A C14A C13A 112.4(4) . . ?
F31A C15A F33A 107.6(3) . . ?
F31A C15A F32A 107.5(4) . . ?
F33A C15A F32A 107.3(3) . . ?
F31A C15A C13A 113.4(4) . . ?
F33A C15A C13A 110.9(3) . . ?
F32A C15A C13A 110.0(3) . . ?
F35A C16A F36A 107.6(3) . . ?
F35A C16A F34A 108.1(4) . . ?
F36A C16A F34A 107.8(4) . . ?
F35A C16A C13A 111.1(4) . . ?
F36A C16A C13A 110.3(3) . . ?
F34A C16A C13A 111.8(4) . . ?
O4A C13C C16C 112.4(9) . . ?
O4A C13C C14C 108.0(9) . . ?
C16C C13C C14C 110.6(9) . . ?
O4A C13C C15C 106.8(8) . . ?
C16C C13C C15C 110.4(9) . . ?
C14C C13C C15C 108.6(9) . . ?
F29C C14C F30C 109.9(12) . . ?
F29C C14C F28C 107.7(12) . . ?
F30C C14C F28C 108.3(12) . . ?
F29C C14C C13C 110.2(11) . . ?
F30C C14C C13C 109.3(9) . . ?
F28C C14C C13C 111.4(12) . . ?
F31C C15C F33C 109.5(11) . . ?
F31C C15C F32C 108.7(11) . . ?
F33C C15C F32C 109.0(11) . . ?
F31C C15C C13C 110.5(11) . . ?
F33C C15C C13C 109.6(9) . . ?
F32C C15C C13C 109.5(10) . . ?
F36C C16C F35C 108.1(12) . . ?
F36C C16C F34C 106.6(11) . . ?
F35C C16C F34C 107.4(12) . . ?
F36C C16C C13C 111.1(9) . . ?
F35C C16C C13C 111.7(11) . . ?
F34C C16C C13C 111.7(11) . . ?
O4B C13B C15B 111.9(5) . . ?
O4B C13B C14B 110.2(5) . . ?
C15B C13B C14B 109.3(5) . . ?
O4B C13B C16B 108.0(5) . . ?
C15B C13B C16B 108.3(5) . . ?
C14B C13B C16B 109.2(6) . . ?
F28B C14B F29B 106.5(7) . . ?
F28B C14B F30B 109.2(7) . . ?
F29B C14B F30B 108.0(7) . . ?
F28B C14B C13B 112.6(7) . . ?
F29B C14B C13B 110.4(6) . . ?
F30B C14B C13B 110.1(6) . . ?
F32B C15B F31B 106.6(7) . . ?
F32B C15B F33B 108.0(7) . . ?
F31B C15B F33B 106.2(7) . . ?
F32B C15B C13B 111.8(5) . . ?
F31B C15B C13B 112.9(7) . . ?
F33B C15B C13B 111.0(5) . . ?
F36B C16B F35B 108.2(6) . . ?
F36B C16B F34B 108.3(7) . . ?
F35B C16B F34B 107.7(7) . . ?
F36B C16B C13B 110.9(5) . . ?
F35B C16B C13B 109.9(5) . . ?
F34B C16B C13B 111.7(7) . . ?
O4B C13D C14D 111.8(6) . . ?
O4B C13D C15D 108.2(6) . . ?
C14D C13D C15D 109.8(6) . . ?
O4B C13D C16D 107.9(6) . . ?
C14D C13D C16D 110.0(6) . . ?
C15D C13D C16D 109.0(6) . . ?
F30D C14D F29D 106.5(8) . . ?
F30D C14D F28D 106.9(8) . . ?
F29D C14D F28D 106.9(8) . . ?
F30D C14D C13D 112.0(7) . . ?
F29D C14D C13D 111.6(7) . . ?
F28D C14D C13D 112.4(8) . . ?
F31D C15D F33D 107.5(9) . . ?
F31D C15D F32D 108.3(9) . . ?
F33D C15D F32D 106.8(8) . . ?
F31D C15D C13D 112.0(9) . . ?
F33D C15D C13D 110.9(7) . . ?
F32D C15D C13D 111.1(7) . . ?
F35D C16D F36D 106.6(7) . . ?
F35D C16D F34D 108.7(8) . . ?
F36D C16D F34D 106.8(8) . . ?
F35D C16D C13D 111.1(6) . . ?
F36D C16D C13D 110.6(6) . . ?
F34D C16D C13D 112.8(9) . . ?
O2A Al1A O4A 107.56(9) . . ?
O2A Al1A O1A 115.12(10) . . ?
O4A Al1A O1A 107.44(10) . . ?
O2A Al1A O3A 107.82(10) . . ?
O4A Al1A O3A 113.31(9) . . ?
O1A Al1A O3A 105.77(9) . . ?
O4B Al1B O2B 107.99(9) . . ?
O4B Al1B O3B 108.07(9) . . ?
O2B Al1B O3B 113.68(10) . . ?
O4B Al1B O1B 115.55(10) . . ?
O2B Al1B O1B 106.34(9) . . ?
O3B Al1B O1B 105.40(9) . . ?
N1 C17 C18 121.2(2) . . ?
N1 C17 C22 120.5(2) . . ?
C18 C17 C22 118.3(2) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.9(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
N2 C20 C21 121.4(2) . . ?
N2 C20 C19 120.5(2) . . ?
C21 C20 C19 118.1(2) . . ?
C22 C21 C20 121.0(2) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C17 120.8(2) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C28 C23 C24 121.8(2) . . ?
C28 C23 N1 118.5(2) . . ?
C24 C23 N1 119.7(2) . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 119.1(3) . . ?
C27 C28 H28 120.5 . . ?
C23 C28 H28 120.5 . . ?
C34 C29 C30 121.8(3) . . ?
C34 C29 N1 119.7(2) . . ?
C30 C29 N1 118.5(2) . . ?
C31 C30 C29 118.6(3) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 118.7(3) . . ?
C29 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C36 C35 C40 121.5(2) . . ?
C36 C35 N2 119.7(2) . . ?
C40 C35 N2 118.8(3) . . ?
C37 C36 C35 118.9(3) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C38 C37 C36 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 119.2(3) . . ?
C39 C40 H40 120.4 . . ?
C35 C40 H40 120.4 . . ?
C42 C41 C46 120.9(3) . . ?
C42 C41 N2 120.2(2) . . ?
C46 C41 N2 118.8(2) . . ?
C43 C42 C41 118.8(3) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 120.3(3) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C41 118.9(3) . . ?
C45 C46 H46 120.6 . . ?
C41 C46 H46 120.6 . . ?
O1A C1A C4A 111.2(2) . . ?
O1A C1A C2A 109.3(2) . . ?
C4A C1A C2A 109.5(2) . . ?
O1A C1A C3A 108.2(2) . . ?
C4A C1A C3A 109.4(2) . . ?
C2A C1A C3A 109.2(2) . . ?
F2A C2A F3A 107.9(3) . . ?
F2A C2A F1A 107.6(3) . . ?
F3A C2A F1A 107.7(2) . . ?
F2A C2A C1A 111.1(2) . . ?
F3A C2A C1A 110.4(2) . . ?
F1A C2A C1A 112.0(2) . . ?
F6A C3A F5A 107.4(2) . . ?
F6A C3A F4A 107.5(2) . . ?
F5A C3A F4A 106.7(2) . . ?
F6A C3A C1A 111.6(2) . . ?
F5A C3A C1A 110.9(2) . . ?
F4A C3A C1A 112.5(2) . . ?
F8A C4A F9A 107.0(2) . . ?
F8A C4A F7A 107.1(2) . . ?
F9A C4A F7A 106.9(2) . . ?
F8A C4A C1A 111.0(2) . . ?
F9A C4A C1A 111.4(2) . . ?
F7A C4A C1A 113.1(2) . . ?
O2A C5A C8A 112.2(2) . . ?
O2A C5A C7A 109.8(2) . . ?
C8A C5A C7A 109.1(2) . . ?
O2A C5A C6A 107.8(2) . . ?
C8A C5A C6A 108.9(2) . . ?
C7A C5A C6A 109.0(2) . . ?
F12A C6A F10A 107.7(2) . . ?
F12A C6A F11A 107.2(2) . . ?
F10A C6A F11A 107.7(2) . . ?
F12A C6A C5A 110.5(2) . . ?
F10A C6A C5A 112.7(2) . . ?
F11A C6A C5A 111.0(2) . . ?
F14A C7A F15A 107.3(3) . . ?
F14A C7A F13A 107.7(3) . . ?
F15A C7A F13A 107.5(2) . . ?
F14A C7A C5A 110.8(2) . . ?
F15A C7A C5A 111.1(3) . . ?
F13A C7A C5A 112.2(3) . . ?
F16A C8A F17A 107.8(2) . . ?
F16A C8A F18A 107.1(2) . . ?
F17A C8A F18A 106.7(2) . . ?
F16A C8A C5A 113.0(2) . . ?
F17A C8A C5A 110.5(2) . . ?
F18A C8A C5A 111.5(2) . . ?
O3A C9A C10A 108.0(2) . . ?
O3A C9A C11A 109.9(2) . . ?
C10A C9A C11A 109.0(2) . . ?
O3A C9A C12A 111.5(2) . . ?
C10A C9A C12A 109.4(3) . . ?
C11A C9A C12A 109.1(2) . . ?
F20A C10A F21A 107.1(3) . . ?
F20A C10A F19A 108.1(2) . . ?
F21A C10A F19A 107.2(2) . . ?
F20A C10A C9A 110.6(2) . . ?
F21A C10A C9A 111.1(2) . . ?
F19A C10A C9A 112.5(2) . . ?
F24A C11A F23A 107.3(2) . . ?
F24A C11A F22A 107.3(2) . . ?
F23A C11A F22A 106.8(2) . . ?
F24A C11A C9A 111.5(2) . . ?
F23A C11A C9A 110.5(2) . . ?
F22A C11A C9A 113.0(2) . . ?
F26A C12A F25A 108.2(3) . . ?
F26A C12A F27A 107.4(2) . . ?
F25A C12A F27A 107.0(3) . . ?
F26A C12A C9A 110.6(3) . . ?
F25A C12A C9A 112.3(2) . . ?
F27A C12A C9A 111.1(3) . . ?
O1B C1B C3B 109.7(2) . . ?
O1B C1B C2B 107.8(2) . . ?
C3B C1B C2B 108.9(2) . . ?
O1B C1B C4B 111.0(2) . . ?
C3B C1B C4B 110.8(3) . . ?
C2B C1B C4B 108.6(2) . . ?
F2B C2B F3B 107.2(2) . . ?
F2B C2B F1B 107.8(2) . . ?
F3B C2B F1B 106.9(2) . . ?
F2B C2B C1B 111.0(2) . . ?
F3B C2B C1B 111.4(2) . . ?
F1B C2B C1B 112.3(2) . . ?
F6B C3B F5B 107.6(3) . . ?
F6B C3B F4B 108.5(3) . . ?
F5B C3B F4B 107.2(3) . . ?
F6B C3B C1B 111.2(3) . . ?
F5B C3B C1B 109.9(3) . . ?
F4B C3B C1B 112.3(3) . . ?
F9B C4B F8B 108.2(3) . . ?
F9B C4B F7B 108.0(3) . . ?
F8B C4B F7B 107.3(3) . . ?
F9B C4B C1B 109.9(3) . . ?
F8B C4B C1B 111.0(3) . . ?
F7B C4B C1B 112.2(3) . . ?
O2B C5B C7B 109.9(2) . . ?
O2B C5B C6B 108.1(2) . . ?
C7B C5B C6B 109.7(2) . . ?
O2B C5B C8B 111.2(2) . . ?
C7B C5B C8B 109.5(2) . . ?
C6B C5B C8B 108.5(2) . . ?
F11B C6B F12B 107.7(2) . . ?
F11B C6B F10B 107.3(2) . . ?
F12B C6B F10B 107.7(2) . . ?
F11B C6B C5B 110.2(2) . . ?
F12B C6B C5B 110.9(2) . . ?
F10B C6B C5B 112.8(2) . . ?
F14B C7B F15B 106.9(2) . . ?
F14B C7B F13B 107.4(2) . . ?
F15B C7B F13B 106.9(2) . . ?
F14B C7B C5B 111.7(2) . . ?
F15B C7B C5B 111.3(2) . . ?
F13B C7B C5B 112.3(2) . . ?
F18B C8B F16B 106.8(2) . . ?
F18B C8B F17B 106.8(2) . . ?
F16B C8B F17B 107.2(2) . . ?
F18B C8B C5B 111.9(2) . . ?
F16B C8B C5B 113.3(2) . . ?
F17B C8B C5B 110.4(2) . . ?
O3B C9B C12B 110.5(2) . . ?
O3B C9B C10B 111.0(2) . . ?
C12B C9B C10B 109.3(2) . . ?
O3B C9B C11B 107.3(2) . . ?
C12B C9B C11B 109.1(2) . . ?
C10B C9B C11B 109.5(2) . . ?
F21B C10B F20B 107.5(3) . . ?
F21B C10B F19B 108.0(3) . . ?
F20B C10B F19B 107.6(3) . . ?
F21B C10B C9B 111.3(3) . . ?
F20B C10B C9B 110.5(2) . . ?
F19B C10B C9B 111.8(3) . . ?
F23B C11B F24B 106.7(3) . . ?
F23B C11B F22B 107.0(3) . . ?
F24B C11B F22B 107.6(2) . . ?
F23B C11B C9B 111.3(2) . . ?
F24B C11B C9B 111.3(3) . . ?
F22B C11B C9B 112.7(3) . . ?
F26B C12B F27B 107.3(3) . . ?
F26B C12B F25B 107.2(2) . . ?
F27B C12B F25B 107.1(3) . . ?
F26B C12B C9B 110.7(2) . . ?
F27B C12B C9B 111.6(2) . . ?
F25B C12B C9B 112.7(3) . . ?
C17 N1 C23 122.5(2) . . ?
C17 N1 C29 121.6(2) . . ?
C23 N1 C29 115.8(2) . . ?
C20 N2 C41 122.2(2) . . ?
C20 N2 C35 120.6(2) . . ?
C41 N2 C35 117.2(2) . . ?
C1A O1A Al1A 150.39(18) . . ?
C5A O2A Al1A 147.71(18) . . ?
C9A O3A Al1A 148.31(18) . . ?
C13C O4A C13A 5.6(6) . . ?
C13C O4A Al1A 145.7(5) . . ?
C13A O4A Al1A 151.2(2) . . ?
C1B O1B Al1B 147.70(18) . . ?
C5B O2B Al1B 146.75(17) . . ?
C9B O3B Al1B 147.76(17) . . ?
C13B O4B C13D 7.9(5) . . ?
C13B O4B Al1B 146.9(3) . . ?
C13D O4B Al1B 148.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.066
