# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 1430382'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 N2, 2(C16 Al F36 O4)'
_chemical_formula_sum            'C78 H40 Al2 F72 N2 O8'
_chemical_formula_weight         2555.08

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                   17.4037(17)
_cell_length_b                   14.1343(13)
_cell_length_c                   20.914(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.7830(15)
_cell_angle_gamma                90.00
_cell_volume                     4777.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7515
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      21.83

_exptl_crystal_description       block
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42936
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.64
_reflns_number_total             11027
_reflns_number_gt                6880
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_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)+(0.0798P)²+8.2056P] 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         11027
_refine_ls_number_parameters     1246
_refine_ls_number_restraints     2366
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0905
_refine_ls_wR_factor_ref         0.2438
_refine_ls_wR_factor_gt          0.2169
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.2405(3) 0.2056(5) 0.2452(3) 0.0293(15) Uani 0.596(4) 1 d PDU A 1
O1 O 0.1864(7) 0.1157(7) 0.1933(5) 0.063(2) Uani 0.596(4) 1 d PDU A 1
C1 C 0.1630(5) 0.0649(6) 0.1367(5) 0.055(3) Uani 0.596(4) 1 d PDU A 1
C2 C 0.1139(6) 0.1275(8) 0.0731(5) 0.088(3) Uani 0.596(4) 1 d PDU A 1
C3 C 0.1072(6) -0.0182(7) 0.1423(6) 0.089(3) Uani 0.596(4) 1 d PDU A 1
C4 C 0.2379(7) 0.0189(7) 0.1243(6) 0.099(3) Uani 0.596(4) 1 d PDU A 1
F1 F 0.0678(11) 0.0664(13) 0.0224(6) 0.196(9) Uani 0.596(4) 1 d PDU A 1
F2 F 0.0620(7) 0.1838(9) 0.0914(9) 0.134(4) Uani 0.596(4) 1 d PDU A 1
F3 F 0.1617(6) 0.1805(6) 0.0531(4) 0.106(3) Uani 0.596(4) 1 d PDU A 1
F4 F 0.1068(8) -0.0867(8) 0.0942(7) 0.137(5) Uani 0.596(4) 1 d PDU A 1
F5 F 0.1407(8) -0.0598(6) 0.2033(6) 0.114(3) Uani 0.596(4) 1 d PDU A 1
F6 F 0.0341(4) 0.0111(6) 0.1322(4) 0.110(2) Uani 0.596(4) 1 d PDU A 1
F7 F 0.2050(12) -0.0125(14) 0.0596(9) 0.248(8) Uani 0.596(4) 1 d PDU A 1
F8 F 0.2932(9) 0.0792(14) 0.1267(11) 0.205(8) Uani 0.596(4) 1 d PDU A 1
F9 F 0.2708(6) -0.0483(6) 0.1661(7) 0.161(5) Uani 0.596(4) 1 d PDU A 1
O2 O 0.1844(5) 0.2495(7) 0.2907(5) 0.059(2) Uani 0.596(4) 1 d PDU A 1
C5 C 0.1127(5) 0.2648(7) 0.2992(4) 0.057(3) Uani 0.596(4) 1 d PDU A 1
C6 C 0.0638(7) 0.3489(9) 0.2578(6) 0.099(4) Uani 0.596(4) 1 d PDU A 1
C7 C 0.0547(5) 0.1770(8) 0.2779(5) 0.072(3) Uani 0.596(4) 1 d PDU A 1
C8 C 0.1345(7) 0.2831(9) 0.3774(6) 0.091(4) Uani 0.596(4) 1 d PDU A 1
F10 F -0.0132(5) 0.3526(8) 0.2564(6) 0.136(4) Uani 0.596(4) 1 d PDU A 1
F11 F 0.0585(10) 0.3485(12) 0.1939(5) 0.142(6) Uani 0.596(4) 1 d PDU A 1
F12 F 0.1018(8) 0.4296(7) 0.2880(7) 0.145(4) Uani 0.596(4) 1 d PDU A 1
F13 F -0.0022(4) 0.1777(8) 0.3081(4) 0.105(3) Uani 0.596(4) 1 d PDU A 1
F14 F 0.0963(4) 0.0976(5) 0.2947(4) 0.093(2) Uani 0.596(4) 1 d PDU A 1
F15 F 0.0129(5) 0.1760(7) 0.2107(3) 0.098(3) Uani 0.596(4) 1 d PDU A 1
F16 F 0.0724(5) 0.3225(8) 0.3895(4) 0.124(3) Uani 0.596(4) 1 d PDU A 1
F17 F 0.2002(5) 0.3451(6) 0.4016(5) 0.092(2) Uani 0.596(4) 1 d PDU A 1
F18 F 0.1586(10) 0.1985(9) 0.4102(7) 0.151(6) Uani 0.596(4) 1 d PDU A 1
O3 O 0.2593(6) 0.2906(6) 0.1953(5) 0.063(3) Uani 0.596(4) 1 d PDU A 1
C9 C 0.3049(5) 0.3610(6) 0.1833(4) 0.055(2) Uani 0.596(4) 1 d PDU A 1
C10 C 0.3532(8) 0.4199(9) 0.2429(6) 0.118(5) Uani 0.596(4) 1 d PDU A 1
C11 C 0.2451(7) 0.4234(7) 0.1246(5) 0.098(3) Uani 0.596(4) 1 d PDU A 1
C12 C 0.3645(7) 0.3142(8) 0.1540(7) 0.110(4) Uani 0.596(4) 1 d PDU A 1
F19 F 0.3850(12) 0.4971(8) 0.2256(9) 0.162(7) Uani 0.596(4) 1 d PDU A 1
F20 F 0.3162(10) 0.4381(12) 0.2838(7) 0.197(7) Uani 0.596(4) 1 d PDU A 1
F21 F 0.4263(7) 0.3609(10) 0.2791(6) 0.183(7) Uani 0.596(4) 1 d PDU A 1
F22 F 0.2897(9) 0.4807(8) 0.0994(5) 0.156(4) Uani 0.596(4) 1 d PDU A 1
F23 F 0.1904(8) 0.3775(8) 0.0779(6) 0.183(6) Uani 0.596(4) 1 d PDU A 1
F24 F 0.2060(8) 0.4839(9) 0.1543(8) 0.189(6) Uani 0.596(4) 1 d PDU A 1
F25 F 0.4224(6) 0.3729(8) 0.1516(6) 0.158(4) Uani 0.596(4) 1 d PDU A 1
F26 F 0.3993(6) 0.2380(6) 0.1878(6) 0.131(3) Uani 0.596(4) 1 d PDU A 1
F27 F 0.3155(9) 0.2863(9) 0.0866(6) 0.167(5) Uani 0.596(4) 1 d PDU A 1
O4 O 0.3316(6) 0.1657(8) 0.3041(6) 0.078(3) Uani 0.596(4) 1 d PDU A 1
C13 C 0.3797(5) 0.1152(6) 0.3582(5) 0.061(3) Uani 0.596(4) 1 d PDU A 1
C14 C 0.4588(7) 0.0911(11) 0.3478(7) 0.142(4) Uani 0.596(4) 1 d PDU A 1
C15 C 0.3384(8) 0.0280(8) 0.3718(7) 0.134(5) Uani 0.596(4) 1 d PDU A 1
C16 C 0.4071(8) 0.1758(9) 0.4245(6) 0.129(5) Uani 0.596(4) 1 d PDU A 1
F28 F 0.5129(6) 0.0481(11) 0.3912(7) 0.221(7) Uani 0.596(4) 1 d PDU A 1
F29 F 0.4488(8) 0.0658(12) 0.2922(6) 0.190(5) Uani 0.596(4) 1 d PDU A 1
F30 F 0.4982(9) 0.1598(13) 0.3458(11) 0.226(7) Uani 0.596(4) 1 d PDU A 1
F31 F 0.3900(10) -0.0320(9) 0.4121(9) 0.252(9) Uani 0.596(4) 1 d PDU A 1
F32 F 0.2863(10) 0.0595(13) 0.4030(10) 0.222(7) Uani 0.596(4) 1 d PDU A 1
F33 F 0.2948(9) -0.0189(8) 0.3156(6) 0.187(7) Uani 0.596(4) 1 d PDU A 1
F34 F 0.4565(10) 0.1280(12) 0.4772(6) 0.204(7) Uani 0.596(4) 1 d PDU A 1
F35 F 0.4515(11) 0.2488(11) 0.4126(9) 0.219(8) Uani 0.596(4) 1 d PDU A 1
F36 F 0.3466(9) 0.2120(11) 0.4367(8) 0.204(8) Uani 0.596(4) 1 d PDU A 1
Al1' Al 0.2402(7) 0.2048(9) 0.2441(6) 0.054(4) Uani 0.404(4) 1 d PDU A 2
O1' O 0.1994(11) 0.1189(11) 0.1844(7) 0.084(5) Uani 0.404(4) 1 d PDU A 2
C1' C 0.1606(8) 0.0672(9) 0.1274(7) 0.070(5) Uani 0.404(4) 1 d PDU A 2
C2' C 0.0811(9) 0.1161(12) 0.0815(9) 0.114(6) Uani 0.404(4) 1 d PDU A 2
C3' C 0.1452(10) -0.0304(10) 0.1508(9) 0.119(6) Uani 0.404(4) 1 d PDU A 2
C4' C 0.2261(9) 0.0662(11) 0.0924(8) 0.116(6) Uani 0.404(4) 1 d PDU A 2
F1' F 0.0608(14) 0.0932(18) 0.0141(8) 0.140(7) Uani 0.404(4) 1 d PDU A 2
F2' F 0.0885(13) 0.2102(11) 0.0890(13) 0.170(10) Uani 0.404(4) 1 d PDU A 2
F3' F 0.0182(8) 0.0853(14) 0.1014(11) 0.226(8) Uani 0.404(4) 1 d PDU A 2
F4' F 0.0864(13) -0.0788(13) 0.1034(12) 0.190(11) Uani 0.404(4) 1 d PDU A 2
F5' F 0.1207(16) -0.0200(15) 0.2051(11) 0.192(10) Uani 0.404(4) 1 d PDU A 2
F6' F 0.2177(11) -0.0767(10) 0.1710(12) 0.217(10) Uani 0.404(4) 1 d PDU A 2
F7' F 0.2258(9) -0.0059(13) 0.0585(9) 0.152(6) Uani 0.404(4) 1 d PDU A 2
F8' F 0.3003(6) 0.0810(10) 0.1427(9) 0.101(5) Uani 0.404(4) 1 d PDU A 2
F9' F 0.2099(12) 0.1429(13) 0.0546(9) 0.188(9) Uani 0.404(4) 1 d PDU A 2
O2' O 0.1631(7) 0.2403(12) 0.2702(7) 0.073(4) Uani 0.404(4) 1 d PDU A 2
C5' C 0.1143(7) 0.2848(9) 0.2962(6) 0.065(4) Uani 0.404(4) 1 d PDU A 2
C6' C 0.0905(9) 0.3811(10) 0.2560(8) 0.087(5) Uani 0.404(4) 1 d PDU A 2
C7' C 0.0348(8) 0.2276(11) 0.2838(8) 0.111(6) Uani 0.404(4) 1 d PDU A 2
C8' C 0.1537(10) 0.3067(11) 0.3732(7) 0.103(6) Uani 0.404(4) 1 d PDU A 2
F10' F 0.0200(9) 0.4130(12) 0.2566(9) 0.133(5) Uani 0.404(4) 1 d PDU A 2
F11' F 0.0820(12) 0.3639(13) 0.1920(7) 0.096(5) Uani 0.404(4) 1 d PDU A 2
F12' F 0.1502(9) 0.4435(9) 0.2837(9) 0.119(5) Uani 0.404(4) 1 d PDU A 2
F13' F -0.0072(8) 0.2623(16) 0.3209(9) 0.177(7) Uani 0.404(4) 1 d PDU A 2
F14' F 0.0537(11) 0.1389(9) 0.3049(9) 0.140(7) Uani 0.404(4) 1 d PDU A 2
F15' F -0.0135(8) 0.2289(13) 0.2173(7) 0.154(7) Uani 0.404(4) 1 d PDU A 2
F16' F 0.1150(12) 0.3798(11) 0.3898(8) 0.170(7) Uani 0.404(4) 1 d PDU A 2
F17' F 0.2338(8) 0.3276(13) 0.3881(8) 0.151(7) Uani 0.404(4) 1 d PDU A 2
F18' F 0.1501(13) 0.2271(11) 0.4111(7) 0.097(5) Uani 0.404(4) 1 d PDU A 2
O3' O 0.2729(11) 0.2943(10) 0.2065(9) 0.083(5) Uani 0.404(4) 1 d PDU A 2
C9' C 0.2994(7) 0.3726(9) 0.1873(6) 0.068(4) Uani 0.404(4) 1 d PDU A 2
C10' C 0.3670(10) 0.4174(11) 0.2481(7) 0.122(7) Uani 0.404(4) 1 d PDU A 2
C11' C 0.2246(9) 0.4433(10) 0.1635(8) 0.132(7) Uani 0.404(4) 1 d PDU A 2
C12' C 0.3268(9) 0.3594(10) 0.1273(7) 0.110(5) Uani 0.404(4) 1 d PDU A 2
F19' F 0.3705(14) 0.5085(9) 0.2442(9) 0.124(8) Uani 0.404(4) 1 d PDU A 2
F20' F 0.3511(9) 0.3939(8) 0.3052(5) 0.092(4) Uani 0.404(4) 1 d PDU A 2
F21' F 0.4376(8) 0.3694(16) 0.2503(10) 0.184(8) Uani 0.404(4) 1 d PDU A 2
F22' F 0.2388(12) 0.5125(10) 0.1250(8) 0.153(7) Uani 0.404(4) 1 d PDU A 2
F23' F 0.1573(7) 0.3982(10) 0.1228(7) 0.144(6) Uani 0.404(4) 1 d PDU A 2
F24' F 0.2199(10) 0.4747(7) 0.2231(8) 0.142(5) Uani 0.404(4) 1 d PDU A 2
F25' F 0.3702(12) 0.4359(12) 0.1208(9) 0.167(6) Uani 0.404(4) 1 d PDU A 2
F26' F 0.3779(10) 0.2829(12) 0.1381(9) 0.136(6) Uani 0.404(4) 1 d PDU A 2
F27' F 0.2600(10) 0.3528(11) 0.0689(5) 0.120(5) Uani 0.404(4) 1 d PDU A 2
O4' O 0.3210(9) 0.1632(12) 0.3107(7) 0.087(5) Uani 0.404(4) 1 d PDU A 2
C13' C 0.3782(8) 0.1129(8) 0.3594(7) 0.087(5) Uani 0.404(4) 1 d PDU A 2
C14' C 0.3965(10) 0.0215(11) 0.3355(8) 0.136(5) Uani 0.404(4) 1 d PDU A 2
C15' C 0.3296(9) 0.0861(11) 0.4097(8) 0.127(7) Uani 0.404(4) 1 d PDU A 2
C16' C 0.4481(8) 0.1726(11) 0.4037(8) 0.119(6) Uani 0.404(4) 1 d PDU A 2
F28' F 0.4534(12) -0.0239(12) 0.3740(10) 0.218(8) Uani 0.404(4) 1 d PDU A 2
F29' F 0.4026(13) 0.0033(15) 0.2820(8) 0.190(7) Uani 0.404(4) 1 d PDU A 2
F30' F 0.3421(10) -0.0371(9) 0.3274(11) 0.175(7) Uani 0.404(4) 1 d PDU A 2
F31' F 0.3640(8) 0.0123(11) 0.4455(7) 0.146(6) Uani 0.404(4) 1 d PDU A 2
F32' F 0.2531(5) 0.0599(9) 0.3649(7) 0.116(5) Uani 0.404(4) 1 d PDU A 2
F33' F 0.3269(12) 0.1544(13) 0.4455(8) 0.162(8) Uani 0.404(4) 1 d PDU A 2
F34' F 0.4913(10) 0.1340(16) 0.4637(8) 0.191(11) Uani 0.404(4) 1 d PDU A 2
F35' F 0.4142(13) 0.2556(12) 0.4190(11) 0.166(8) Uani 0.404(4) 1 d PDU A 2
F36' F 0.4984(9) 0.2033(14) 0.3752(8) 0.155(7) Uani 0.404(4) 1 d PDU A 2
C17 C 0.9502(2) 0.0630(3) 0.5215(2) 0.0398(8) Uani 1 1 d . . .
C18 C 0.9662(3) -0.0296(3) 0.5461(3) 0.0628(14) Uani 1 1 d . . .
H18 H 0.9433 -0.0514 0.5781 0.075 Uiso 1 1 calc R . .
C19 C 1.0143(3) -0.0903(3) 0.5254(3) 0.0638(14) Uani 1 1 d . . .
H19 H 1.0235 -0.1526 0.5436 0.077 Uiso 1 1 calc R . .
C20 C 0.7913(2) 0.2444(3) 0.57983(19) 0.0378(8) Uani 1 1 d . . .
C21 C 0.8149(3) 0.1544(3) 0.6115(2) 0.0486(10) Uani 1 1 d . . .
H21 H 0.7955 0.1342 0.6462 0.058 Uiso 1 1 calc R . .
C22 C 0.8653(3) 0.0974(3) 0.5921(2) 0.0494(10) Uani 1 1 d . . .
H22 H 0.8788 0.0365 0.6123 0.059 Uiso 1 1 calc R . .
C23 C 0.8985(2) 0.1259(3) 0.5426(2) 0.0395(8) Uani 1 1 d . . .
C24 C 0.8781(2) 0.2177(3) 0.5151(2) 0.0441(9) Uani 1 1 d . . .
H24 H 0.9018 0.2403 0.4838 0.053 Uiso 1 1 calc R . .
C25 C 0.8255(2) 0.2751(3) 0.5320(2) 0.0426(9) Uani 1 1 d . . .
H25 H 0.8119 0.3359 0.5115 0.051 Uiso 1 1 calc R . .
C26 C 0.6874(2) 0.3698(3) 0.54944(19) 0.0372(8) Uani 1 1 d . . .
C27 C 0.6838(3) 0.4598(3) 0.5731(2) 0.0511(10) Uani 1 1 d . . .
H27 H 0.7149 0.4759 0.6196 0.061 Uiso 1 1 calc R . .
C28 C 0.6346(3) 0.5262(3) 0.5286(3) 0.0580(12) Uani 1 1 d . . .
H28 H 0.6329 0.5887 0.5447 0.070 Uiso 1 1 calc R . .
C29 C 0.5877(3) 0.5042(3) 0.4609(2) 0.0518(11) Uani 1 1 d . . .
C30 C 0.5911(3) 0.4128(4) 0.4390(2) 0.0560(11) Uani 1 1 d . . .
H30 H 0.5584 0.3957 0.3929 0.067 Uiso 1 1 calc R . .
C31 C 0.6413(3) 0.3457(3) 0.4828(2) 0.0471(10) Uani 1 1 d . . .
H31 H 0.6437 0.2833 0.4668 0.057 Uiso 1 1 calc R . .
C32 C 0.5335(3) 0.5778(4) 0.4128(3) 0.0792(18) Uani 1 1 d . . .
H32A H 0.4769 0.5719 0.4116 0.119 Uiso 1 1 calc R . .
H32B H 0.5336 0.5682 0.3664 0.119 Uiso 1 1 calc R . .
H32C H 0.5548 0.6411 0.4292 0.119 Uiso 1 1 calc R . .
C33 C 0.7240(2) 0.2883(3) 0.6592(2) 0.0397(8) Uani 1 1 d . . .
C34 C 0.7904(3) 0.2930(4) 0.7210(2) 0.0573(12) Uani 1 1 d . . .
H34 H 0.8451 0.3007 0.7222 0.069 Uiso 1 1 calc R . .
C35 C 0.7753(4) 0.2863(4) 0.7812(2) 0.0699(15) Uani 1 1 d . . .
H35 H 0.8206 0.2903 0.8240 0.084 Uiso 1 1 calc R . .
C36 C 0.6972(3) 0.2742(3) 0.7812(2) 0.0595(13) Uani 1 1 d . . .
C37 C 0.6323(3) 0.2686(4) 0.7190(3) 0.0589(12) Uani 1 1 d . . .
H37 H 0.5779 0.2596 0.7182 0.071 Uiso 1 1 calc R . .
C38 C 0.6444(3) 0.2757(3) 0.6575(2) 0.0498(10) Uani 1 1 d . . .
H38 H 0.5988 0.2721 0.6149 0.060 Uiso 1 1 calc R . .
C39 C 0.6825(5) 0.2681(5) 0.8479(3) 0.088(2) Uani 1 1 d . . .
H39A H 0.7004 0.2061 0.8691 0.131 Uiso 1 1 calc R . .
H39B H 0.6234 0.2765 0.8385 0.131 Uiso 1 1 calc R . .
H39C H 0.7140 0.3179 0.8794 0.131 Uiso 1 1 calc R . .
N1 N 0.73667(19) 0.2997(2) 0.59593(16) 0.0371(7) 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 O3 1.702(7) . ?
Al1 O4 1.704(8) . ?
Al1 O1 1.708(8) . ?
Al1 O2 1.712(7) . ?
O1 C1 1.313(9) . ?
C1 C3 1.556(12) . ?
C1 C2 1.561(12) . ?
C1 C4 1.562(12) . ?
C2 F3 1.299(10) . ?
C2 F2 1.360(13) . ?
C2 F1 1.372(12) . ?
C3 F6 1.279(11) . ?
C3 F5 1.328(12) . ?
C3 F4 1.393(12) . ?
C4 F8 1.272(13) . ?
C4 F9 1.274(12) . ?
C4 F7 1.334(14) . ?
O2 C5 1.343(9) . ?
C5 C6 1.529(12) . ?
C5 C7 1.556(12) . ?
C5 C8 1.558(12) . ?
C6 F11 1.305(12) . ?
C6 F10 1.332(12) . ?
C6 F12 1.351(13) . ?
C7 F14 1.311(11) . ?
C7 F15 1.322(10) . ?
C7 F13 1.358(10) . ?
C8 F16 1.322(11) . ?
C8 F18 1.365(12) . ?
C8 F17 1.379(12) . ?
O3 C9 1.352(9) . ?
C9 C10 1.474(12) . ?
C9 C12 1.537(13) . ?
C9 C11 1.555(12) . ?
C10 F20 1.274(13) . ?
C10 F19 1.332(13) . ?
C10 F21 1.473(13) . ?
C11 F23 1.261(12) . ?
C11 F22 1.358(12) . ?
C11 F24 1.375(13) . ?
C12 F26 1.308(13) . ?
C12 F25 1.320(12) . ?
C12 F27 1.406(13) . ?
O4 C13 1.338(9) . ?
C13 C15 1.505(13) . ?
C13 C14 1.510(12) . ?
C13 C16 1.546(13) . ?
C14 F29 1.166(13) . ?
C14 F30 1.198(14) . ?
C14 F28 1.203(12) . ?
C15 F31 1.293(13) . ?
C15 F33 1.318(14) . ?
C15 F32 1.373(14) . ?
C16 F36 1.280(14) . ?
C16 F34 1.307(12) . ?
C16 F35 1.366(14) . ?
F29 F30 1.744(17) . ?
Al1' O4' 1.676(12) . ?
Al1' O3' 1.696(12) . ?
Al1' O1' 1.697(13) . ?
Al1' O2' 1.700(12) . ?
O1' C1' 1.347(14) . ?
C1' C3' 1.522(15) . ?
C1' C2' 1.526(15) . ?
C1' C4' 1.567(15) . ?
C2' F2' 1.340(15) . ?
C2' F1' 1.358(15) . ?
C2' F3' 1.379(15) . ?
C3' F4' 1.321(14) . ?
C3' F6' 1.343(15) . ?
C3' F5' 1.360(15) . ?
C4' F7' 1.240(14) . ?
C4' F9' 1.310(15) . ?
C4' F8' 1.346(15) . ?
O2' C5' 1.326(12) . ?
C5' C8' 1.529(14) . ?
C5' C7' 1.539(15) . ?
C5' C6' 1.573(15) . ?
C6' F10' 1.311(13) . ?
C6' F11' 1.314(14) . ?
C6' F12' 1.322(14) . ?
C7' F14' 1.329(14) . ?
C7' F15' 1.331(14) . ?
C7' F13' 1.341(14) . ?
C8' F17' 1.344(14) . ?
C8' F16' 1.348(14) . ?
C8' F18' 1.392(14) . ?
O3' C9' 1.317(13) . ?
C9' C12' 1.510(15) . ?
C9' C10' 1.515(15) . ?
C9' C11' 1.568(15) . ?
C10' F19' 1.294(14) . ?
C10' F20' 1.362(14) . ?
C10' F21' 1.391(15) . ?
C11' F23' 1.328(15) . ?
C11' F22' 1.347(14) . ?
C11' F24' 1.355(15) . ?
C12' F27' 1.341(14) . ?
C12' F25' 1.353(14) . ?
C12' F26' 1.363(14) . ?
O4' C13' 1.336(13) . ?
C13' C14' 1.462(15) . ?
C13' C16' 1.488(15) . ?
C13' C15' 1.620(16) . ?
C14' F29' 1.191(14) . ?
C14' F28' 1.204(15) . ?
C14' F30' 1.221(16) . ?
C15' F33' 1.233(15) . ?
C15' F31' 1.293(15) . ?
C15' F32' 1.364(15) . ?
C16' F36' 1.302(15) . ?
C16' F34' 1.319(14) . ?
C16' F35' 1.402(15) . ?
F29' F30' 1.754(19) . ?
C17 C19 1.393(6) 3_756 ?
C17 C18 1.398(6) . ?
C17 C23 1.446(5) . ?
C18 C19 1.374(6) . ?
C18 H18 0.9500 . ?
C19 C17 1.393(6) 3_756 ?
C19 H19 0.9500 . ?
C20 N1 1.366(4) . ?
C20 C25 1.409(5) . ?
C20 C21 1.423(6) . ?
C21 C22 1.360(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.417(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(6) . ?
C24 C25 1.364(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.369(6) . ?
C26 C27 1.374(6) . ?
C26 N1 1.429(5) . ?
C27 C28 1.374(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(7) . ?
C29 C32 1.510(6) . ?
C30 C31 1.381(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.380(6) . ?
C33 C38 1.384(6) . ?
C33 N1 1.430(5) . ?
C34 C35 1.379(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(7) . ?
C36 C39 1.511(6) . ?
C37 C38 1.381(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Al1 O4 109.7(5) . . ?
O3 Al1 O1 108.8(5) . . ?
O4 Al1 O1 111.1(6) . . ?
O3 Al1 O2 111.4(5) . . ?
O4 Al1 O2 106.7(6) . . ?
O1 Al1 O2 109.2(5) . . ?
C1 O1 Al1 153.1(9) . . ?
O1 C1 C3 109.8(8) . . ?
O1 C1 C2 110.3(8) . . ?
C3 C1 C2 109.4(7) . . ?
O1 C1 C4 112.2(8) . . ?
C3 C1 C4 106.3(7) . . ?
C2 C1 C4 108.8(8) . . ?
F3 C2 F2 108.9(10) . . ?
F3 C2 F1 112.0(10) . . ?
F2 C2 F1 109.1(11) . . ?
F3 C2 C1 112.8(8) . . ?
F2 C2 C1 107.7(9) . . ?
F1 C2 C1 106.3(10) . . ?
F6 C3 F5 110.9(10) . . ?
F6 C3 F4 111.6(9) . . ?
F5 C3 F4 105.6(10) . . ?
F6 C3 C1 110.7(8) . . ?
F5 C3 C1 110.0(8) . . ?
F4 C3 C1 107.8(9) . . ?
F8 C4 F9 109.4(12) . . ?
F8 C4 F7 107.2(12) . . ?
F9 C4 F7 111.2(11) . . ?
F8 C4 C1 112.4(10) . . ?
F9 C4 C1 112.8(9) . . ?
F7 C4 C1 103.7(10) . . ?
C5 O2 Al1 151.9(8) . . ?
O2 C5 C6 113.6(8) . . ?
O2 C5 C7 111.6(8) . . ?
C6 C5 C7 107.0(7) . . ?
O2 C5 C8 106.8(7) . . ?
C6 C5 C8 109.4(8) . . ?
C7 C5 C8 108.2(7) . . ?
F11 C6 F10 106.8(10) . . ?
F11 C6 F12 108.6(12) . . ?
F10 C6 F12 106.9(10) . . ?
F11 C6 C5 112.9(10) . . ?
F10 C6 C5 112.7(9) . . ?
F12 C6 C5 108.6(9) . . ?
F14 C7 F15 107.9(9) . . ?
F14 C7 F13 107.8(9) . . ?
F15 C7 F13 106.6(7) . . ?
F14 C7 C5 111.8(7) . . ?
F15 C7 C5 110.8(8) . . ?
F13 C7 C5 111.7(8) . . ?
F16 C8 F18 113.2(11) . . ?
F16 C8 F17 106.7(9) . . ?
F18 C8 F17 108.3(10) . . ?
F16 C8 C5 111.9(8) . . ?
F18 C8 C5 107.0(9) . . ?
F17 C8 C5 109.7(9) . . ?
C9 O3 Al1 153.2(9) . . ?
O3 C9 C10 116.7(8) . . ?
O3 C9 C12 106.6(8) . . ?
C10 C9 C12 108.8(8) . . ?
O3 C9 C11 107.3(7) . . ?
C10 C9 C11 110.6(8) . . ?
C12 C9 C11 106.4(7) . . ?
F20 C10 F19 112.4(11) . . ?
F20 C10 F21 108.9(11) . . ?
F19 C10 F21 103.8(11) . . ?
F20 C10 C9 114.1(11) . . ?
F19 C10 C9 113.4(10) . . ?
F21 C10 C9 103.2(9) . . ?
F23 C11 F22 112.4(10) . . ?
F23 C11 F24 108.1(12) . . ?
F22 C11 F24 104.8(10) . . ?
F23 C11 C9 114.4(9) . . ?
F22 C11 C9 109.5(9) . . ?
F24 C11 C9 107.1(8) . . ?
F26 C12 F25 109.3(10) . . ?
F26 C12 F27 107.3(11) . . ?
F25 C12 F27 109.0(10) . . ?
F26 C12 C9 112.7(9) . . ?
F25 C12 C9 112.5(10) . . ?
F27 C12 C9 105.8(9) . . ?
C13 O4 Al1 155.7(9) . . ?
O4 C13 C15 113.8(8) . . ?
O4 C13 C14 108.4(8) . . ?
C15 C13 C14 111.6(8) . . ?
O4 C13 C16 110.5(8) . . ?
C15 C13 C16 107.1(8) . . ?
C14 C13 C16 105.0(8) . . ?
F29 C14 F30 95.1(14) . . ?
F29 C14 F28 112.4(13) . . ?
F30 C14 F28 98.0(12) . . ?
F29 C14 C13 114.0(11) . . ?
F30 C14 C13 112.8(12) . . ?
F28 C14 C13 120.4(11) . . ?
F31 C15 F33 106.3(11) . . ?
F31 C15 F32 108.8(13) . . ?
F33 C15 F32 108.9(12) . . ?
F31 C15 C13 113.3(11) . . ?
F33 C15 C13 113.7(10) . . ?
F32 C15 C13 105.7(10) . . ?
F36 C16 F34 111.8(13) . . ?
F36 C16 F35 107.3(13) . . ?
F34 C16 F35 107.8(12) . . ?
F36 C16 C13 113.4(10) . . ?
F34 C16 C13 111.0(11) . . ?
F35 C16 C13 105.2(10) . . ?
C14 F29 F30 43.2(8) . . ?
C14 F30 F29 41.8(8) . . ?
O4' Al1' O3' 108.9(9) . . ?
O4' Al1' O1' 110.7(9) . . ?
O3' Al1' O1' 108.2(9) . . ?
O4' Al1' O2' 110.9(9) . . ?
O3' Al1' O2' 111.7(9) . . ?
O1' Al1' O2' 106.4(9) . . ?
C1' O1' Al1' 167.2(15) . . ?
O1' C1' C3' 107.3(11) . . ?
O1' C1' C2' 110.5(11) . . ?
C3' C1' C2' 112.7(10) . . ?
O1' C1' C4' 101.9(10) . . ?
C3' C1' C4' 112.8(10) . . ?
C2' C1' C4' 110.9(10) . . ?
F2' C2' F1' 109.7(14) . . ?
F2' C2' F3' 109.3(14) . . ?
F1' C2' F3' 107.9(13) . . ?
F2' C2' C1' 110.5(12) . . ?
F1' C2' C1' 111.8(13) . . ?
F3' C2' C1' 107.6(11) . . ?
F4' C3' F6' 111.1(14) . . ?
F4' C3' F5' 106.7(13) . . ?
F6' C3' F5' 109.8(14) . . ?
F4' C3' C1' 114.1(13) . . ?
F6' C3' C1' 106.6(11) . . ?
F5' C3' C1' 108.5(12) . . ?
F7' C4' F9' 112.4(15) . . ?
F7' C4' F8' 112.0(13) . . ?
F9' C4' F8' 105.8(13) . . ?
F7' C4' C1' 115.2(12) . . ?
F9' C4' C1' 104.1(11) . . ?
F8' C4' C1' 106.7(10) . . ?
C5' O2' Al1' 166.9(13) . . ?
O2' C5' C8' 115.0(10) . . ?
O2' C5' C7' 110.8(10) . . ?
C8' C5' C7' 108.0(9) . . ?
O2' C5' C6' 105.8(10) . . ?
C8' C5' C6' 108.3(9) . . ?
C7' C5' C6' 108.8(9) . . ?
F10' C6' F11' 108.8(12) . . ?
F10' C6' F12' 110.6(13) . . ?
F11' C6' F12' 110.1(13) . . ?
F10' C6' C5' 110.7(11) . . ?
F11' C6' C5' 107.0(11) . . ?
F12' C6' C5' 109.5(10) . . ?
F14' C7' F15' 110.0(13) . . ?
F14' C7' F13' 105.9(13) . . ?
F15' C7' F13' 109.4(12) . . ?
F14' C7' C5' 110.1(11) . . ?
F15' C7' C5' 110.4(11) . . ?
F13' C7' C5' 111.0(12) . . ?
F17' C8' F16' 110.3(13) . . ?
F17' C8' F18' 108.0(13) . . ?
F16' C8' F18' 109.9(12) . . ?
F17' C8' C5' 108.1(11) . . ?
F16' C8' C5' 110.7(11) . . ?
F18' C8' C5' 109.8(11) . . ?
C9' O3' Al1' 169.6(15) . . ?
O3' C9' C12' 113.8(11) . . ?
O3' C9' C10' 110.2(11) . . ?
C12' C9' C10' 111.2(10) . . ?
O3' C9' C11' 106.8(11) . . ?
C12' C9' C11' 107.2(9) . . ?
C10' C9' C11' 107.1(9) . . ?
F19' C10' F20' 109.2(13) . . ?
F19' C10' F21' 115.2(14) . . ?
F20' C10' F21' 108.5(12) . . ?
F19' C10' C9' 113.8(12) . . ?
F20' C10' C9' 106.7(11) . . ?
F21' C10' C9' 103.0(11) . . ?
F23' C11' F22' 106.2(12) . . ?
F23' C11' F24' 114.0(13) . . ?
F22' C11' F24' 113.6(13) . . ?
F23' C11' C9' 109.2(11) . . ?
F22' C11' C9' 109.8(12) . . ?
F24' C11' C9' 104.1(10) . . ?
F27' C12' F25' 106.9(12) . . ?
F27' C12' F26' 112.8(13) . . ?
F25' C12' F26' 107.3(13) . . ?
F27' C12' C9' 109.3(11) . . ?
F25' C12' C9' 110.2(11) . . ?
F26' C12' C9' 110.3(11) . . ?
C13' O4' Al1' 168.3(15) . . ?
O4' C13' C14' 113.9(12) . . ?
O4' C13' C16' 112.2(11) . . ?
C14' C13' C16' 118.9(11) . . ?
O4' C13' C15' 101.5(10) . . ?
C14' C13' C15' 104.3(10) . . ?
C16' C13' C15' 103.4(9) . . ?
F29' C14' F28' 100.1(13) . . ?
F29' C14' F30' 93.3(14) . . ?
F28' C14' F30' 97.8(15) . . ?
F29' C14' C13' 128.2(15) . . ?
F28' C14' C13' 118.1(13) . . ?
F30' C14' C13' 113.0(12) . . ?
F33' C15' F31' 113.2(14) . . ?
F33' C15' F32' 112.4(14) . . ?
F31' C15' F32' 107.6(12) . . ?
F33' C15' C13' 110.9(12) . . ?
F31' C15' C13' 108.9(11) . . ?
F32' C15' C13' 103.3(10) . . ?
F36' C16' F34' 109.3(13) . . ?
F36' C16' F35' 103.7(13) . . ?
F34' C16' F35' 105.5(13) . . ?
F36' C16' C13' 116.0(12) . . ?
F34' C16' C13' 113.8(12) . . ?
F35' C16' C13' 107.5(11) . . ?
C14' F29' F30' 44.0(9) . . ?
C14' F30' F29' 42.7(8) . . ?
C19 C17 C18 116.0(4) 3_756 . ?
C19 C17 C23 122.3(4) 3_756 . ?
C18 C17 C23 121.7(4) . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C17 122.0(4) . 3_756 ?
C18 C19 H19 119.0 . . ?
C17 C19 H19 119.0 3_756 . ?
N1 C20 C25 121.0(3) . . ?
N1 C20 C21 120.2(3) . . ?
C25 C20 C21 118.8(3) . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 122.2(4) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 116.7(3) . . ?
C24 C23 C17 122.1(3) . . ?
C22 C23 C17 121.1(4) . . ?
C25 C24 C23 122.3(4) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C20 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C31 C26 C27 120.5(4) . . ?
C31 C26 N1 119.8(3) . . ?
C27 C26 N1 119.6(4) . . ?
C26 C27 C28 119.3(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C28 118.0(4) . . ?
C30 C29 C32 121.2(5) . . ?
C28 C29 C32 120.8(5) . . ?
C29 C30 C31 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C26 C31 C30 119.5(4) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.8(4) . . ?
C34 C33 N1 119.9(4) . . ?
C38 C33 N1 119.2(4) . . ?
C35 C34 C33 118.4(4) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C36 C35 C34 122.2(5) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C37 118.2(4) . . ?
C35 C36 C39 121.1(5) . . ?
C37 C36 C39 120.7(5) . . ?
C36 C37 C38 121.5(4) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C33 118.8(4) . . ?
C37 C38 H38 120.6 . . ?
C33 C38 H38 120.6 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 N1 C26 121.7(3) . . ?
C20 N1 C33 121.6(3) . . ?
C26 N1 C33 116.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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 1430383'
_audit_update_record             
;
2015-10-09 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H40 N2, 2(C16 Al F36 O4)'
_chemical_formula_sum            'C78 H40 Al2 F72 N2 O8'
_chemical_formula_weight         2555.08

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                   17.262(3)
_cell_length_b                   13.956(2)
_cell_length_c                   20.301(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.105(3)
_cell_angle_gamma                90.00
_cell_volume                     4621.4(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.10

_exptl_crystal_description       block
_exptl_crystal_colour            blue-green
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9291
_exptl_absorpt_correction_T_max  0.9462
_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  'APEX2 CCD detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39046
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.30
_reflns_number_total             10300
_reflns_number_gt                7795
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_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)+(0.0892P)²+2.8997P] 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         10300
_refine_ls_number_parameters     1199
_refine_ls_number_restraints     2832
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001

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 0.25091(4) 0.31677(4) 0.75263(3) 0.01787(15) Uani 1 1 d U . .
C1 C 0.36996(13) 0.22252(16) 0.69663(11) 0.0240(5) Uani 1 1 d . . .
C2 C 0.39468(16) 0.1315(2) 0.74246(13) 0.0348(6) Uani 1 1 d . A .
C3 C 0.44110(17) 0.2957(2) 0.71759(15) 0.0390(6) Uani 1 1 d . A .
C4 C 0.35211(15) 0.19530(18) 0.61848(12) 0.0293(5) Uani 1 1 d . A .
C17 C 0.45775(13) 0.56758(16) 0.52786(12) 0.0240(4) Uani 1 1 d . . .
C18 C 0.44552(16) 0.46823(17) 0.53203(14) 0.0315(5) Uani 1 1 d . . .
H18A H 0.4080 0.4458 0.5539 0.038 Uiso 1 1 calc R . .
C19 C 0.48696(16) 0.40291(17) 0.50501(14) 0.0319(5) Uani 1 1 d . . .
H19 H 0.4776 0.3364 0.5089 0.038 Uiso 1 1 calc R . .
C20 C 0.30666(13) 0.75904(16) 0.59579(11) 0.0225(4) Uani 1 1 d . . .
C21 C 0.34058(14) 0.78856(16) 0.54511(12) 0.0252(5) Uani 1 1 d . . .
H21A H 0.3271 0.8496 0.5237 0.030 Uiso 1 1 calc R . .
C22 C 0.39330(14) 0.72904(16) 0.52642(12) 0.0259(5) Uani 1 1 d . . .
H22A H 0.4182 0.7507 0.4937 0.031 Uiso 1 1 calc R . .
C23 C 0.41113(13) 0.63606(16) 0.55500(11) 0.0234(4) Uani 1 1 d . . .
C24 C 0.37962(14) 0.61004(16) 0.60807(12) 0.0256(5) Uani 1 1 d . . .
H24A H 0.3933 0.5492 0.6297 0.031 Uiso 1 1 calc R . .
C25 C 0.32937(14) 0.67026(16) 0.62968(12) 0.0257(5) Uani 1 1 d . . .
H25A H 0.3103 0.6522 0.6668 0.031 Uiso 1 1 calc R . .
C26 C 0.19169(13) 0.86949(16) 0.55679(11) 0.0222(4) Uani 1 1 d . . .
C27 C 0.17819(15) 0.96557(16) 0.56783(12) 0.0278(5) Uani 1 1 d . . .
H27A H 0.2061 0.9953 0.6112 0.033 Uiso 1 1 calc R . .
C28 C 0.12341(16) 1.01710(18) 0.51450(13) 0.0321(5) Uani 1 1 d . . .
H28A H 0.1150 1.0832 0.5212 0.039 Uiso 1 1 calc R . .
C29 C 0.08027(14) 0.97408(19) 0.45117(13) 0.0303(5) Uani 1 1 d . . .
C30 C 0.09365(15) 0.87746(19) 0.44246(12) 0.0317(5) Uani 1 1 d . . .
H30A H 0.0640 0.8469 0.3998 0.038 Uiso 1 1 calc R . .
C31 C 0.14897(15) 0.82497(17) 0.49422(12) 0.0275(5) Uani 1 1 d . . .
H31A H 0.1578 0.7591 0.4872 0.033 Uiso 1 1 calc R . .
C32 C 0.02036(17) 1.0302(2) 0.39351(15) 0.0436(7) Uani 1 1 d . . .
H32A H 0.0376 1.0287 0.3521 0.065 Uiso 1 1 calc R . .
H32B H 0.0187 1.0966 0.4085 0.065 Uiso 1 1 calc R . .
H32C H -0.0343 1.0016 0.3824 0.065 Uiso 1 1 calc R . .
C33 C 0.24030(14) 0.81720(16) 0.67764(11) 0.0229(4) Uani 1 1 d . . .
C34 C 0.31003(15) 0.82372(18) 0.73644(12) 0.0295(5) Uani 1 1 d . . .
H34A H 0.3630 0.8248 0.7318 0.035 Uiso 1 1 calc R . .
C35 C 0.30114(16) 0.82858(19) 0.80158(12) 0.0328(5) Uani 1 1 d . . .
H35A H 0.3485 0.8339 0.8418 0.039 Uiso 1 1 calc R . .
C36 C 0.22436(17) 0.82577(17) 0.80927(12) 0.0307(5) Uani 1 1 d . . .
C37 C 0.15573(16) 0.81812(18) 0.75020(13) 0.0316(5) Uani 1 1 d . . .
H37A H 0.1029 0.8152 0.7551 0.038 Uiso 1 1 calc R . .
C38 C 0.16267(14) 0.81469(17) 0.68472(13) 0.0280(5) Uani 1 1 d . . .
H38A H 0.1150 0.8106 0.6447 0.034 Uiso 1 1 calc R . .
C39 C 0.2158(2) 0.8295(2) 0.88057(14) 0.0440(7) Uani 1 1 d . . .
H39A H 0.2608 0.8672 0.9118 0.066 Uiso 1 1 calc R . .
H39B H 0.2176 0.7642 0.8989 0.066 Uiso 1 1 calc R . .
H39C H 0.1633 0.8594 0.8775 0.066 Uiso 1 1 calc R . .
F1 F 0.47064(10) 0.10198(14) 0.74967(9) 0.0509(5) Uani 1 1 d . . .
F2 F 0.39196(11) 0.14836(14) 0.80600(8) 0.0486(4) Uani 1 1 d . . .
F3 F 0.34408(11) 0.05912(12) 0.71504(10) 0.0508(4) Uani 1 1 d . . .
F4 F 0.50050(10) 0.27296(16) 0.69151(10) 0.0587(5) Uani 1 1 d . . .
F5 F 0.41469(11) 0.38312(12) 0.69515(10) 0.0516(4) Uani 1 1 d . . .
F6 F 0.47547(10) 0.30093(14) 0.78683(9) 0.0500(4) Uani 1 1 d . . .
F7 F 0.40799(11) 0.13574(14) 0.60945(9) 0.0518(5) Uani 1 1 d . . .
F8 F 0.28006(9) 0.15399(11) 0.59291(8) 0.0368(3) Uani 1 1 d . . .
F9 F 0.35145(10) 0.27335(12) 0.58036(8) 0.0405(4) Uani 1 1 d . . .
N1 N 0.24821(11) 0.81570(13) 0.61082(9) 0.0222(4) Uani 1 1 d . . .
O1 O 0.30077(10) 0.26034(12) 0.70261(8) 0.0269(3) Uani 1 1 d . A .
O4 O 0.16149(11) 0.36309(14) 0.69647(9) 0.0348(4) Uani 1 1 d . A .
O2 O 0.31576(13) 0.40416(15) 0.79983(11) 0.0221(4) Uani 0.420(4) 1 d PU A 1
C5 C 0.3337(4) 0.4630(5) 0.8553(4) 0.0225(14) Uiso 0.420(4) 1 d PDU A 1
C6 C 0.2563(4) 0.5173(5) 0.8576(3) 0.0270(16) Uiso 0.420(4) 1 d PDU A 1
C7 C 0.3704(4) 0.4060(5) 0.9246(3) 0.0256(15) Uiso 0.420(4) 1 d PDU A 1
C8 C 0.3955(4) 0.5391(5) 0.8472(4) 0.0259(18) Uiso 0.420(4) 1 d PDU A 1
F10 F 0.2669(3) 0.5623(4) 0.9171(3) 0.0329(12) Uiso 0.420(4) 1 d PDU A 1
F11 F 0.1942(3) 0.4564(4) 0.8466(3) 0.0291(11) Uiso 0.420(4) 1 d PDU A 1
F12 F 0.2343(3) 0.5865(4) 0.8084(3) 0.0413(14) Uiso 0.420(4) 1 d PDU A 1
F13 F 0.4144(4) 0.4652(4) 0.9764(2) 0.0306(11) Uiso 0.420(4) 1 d PDU A 1
F14 F 0.4228(3) 0.3412(4) 0.9208(3) 0.0366(11) Uiso 0.420(4) 1 d PDU A 1
F15 F 0.3121(3) 0.3653(3) 0.9438(2) 0.0295(10) Uiso 0.420(4) 1 d PDU A 1
F16 F 0.4008(4) 0.6187(3) 0.8847(3) 0.0266(12) Uiso 0.420(4) 1 d PDU A 1
F17 F 0.3747(3) 0.5718(3) 0.7815(2) 0.0251(10) Uiso 0.420(4) 1 d PDU A 1
F18 F 0.4691(3) 0.4989(4) 0.8623(3) 0.0300(12) Uiso 0.420(4) 1 d PDU A 1
O2' O 0.31576(13) 0.40416(15) 0.79983(11) 0.0221(4) Uani 0.344(5) 1 d PU A 2
C5' C 0.3302(4) 0.4689(6) 0.8529(4) 0.0238(16) Uiso 0.344(5) 1 d PDU A 2
C6' C 0.2544(5) 0.5339(6) 0.8448(4) 0.0233(19) Uiso 0.344(5) 1 d PDU A 2
C7' C 0.3539(5) 0.4186(6) 0.9248(4) 0.0301(19) Uiso 0.344(5) 1 d PDU A 2
C8' C 0.4060(5) 0.5283(6) 0.8502(5) 0.026(2) Uiso 0.344(5) 1 d PDU A 2
F10' F 0.2595(4) 0.5844(5) 0.9012(3) 0.0298(14) Uiso 0.344(5) 1 d PDU A 2
F11' F 0.1864(3) 0.4808(5) 0.8269(3) 0.0286(13) Uiso 0.344(5) 1 d PDU A 2
F12' F 0.2451(6) 0.5960(5) 0.7941(4) 0.0356(19) Uiso 0.344(5) 1 d PDU A 2
F13' F 0.3922(4) 0.4796(4) 0.9775(2) 0.0314(14) Uiso 0.344(5) 1 d PDU A 2
F14' F 0.4001(4) 0.3412(4) 0.9254(3) 0.0374(14) Uiso 0.344(5) 1 d PDU A 2
F15' F 0.2901(4) 0.3854(4) 0.9390(3) 0.0231(12) Uiso 0.344(5) 1 d PDU A 2
F16' F 0.4200(3) 0.6039(3) 0.8938(3) 0.0238(13) Uiso 0.344(5) 1 d PDU A 2
F17' F 0.3957(4) 0.5560(4) 0.7843(3) 0.0215(12) Uiso 0.344(5) 1 d PDU A 2
F18' F 0.4756(3) 0.4784(5) 0.8737(4) 0.0279(13) Uiso 0.344(5) 1 d PDU A 2
O2A O 0.3123(9) 0.3846(10) 0.8246(8) 0.027(2) Uani 0.144(3) 1 d PU A 8
C5A C 0.3354(6) 0.4686(8) 0.8557(5) 0.026(2) Uiso 0.144(3) 1 d PDU A 8
C6A C 0.2613(7) 0.5378(10) 0.8429(7) 0.028(3) Uiso 0.144(3) 1 d PDU A 8
C7A C 0.3691(8) 0.4444(9) 0.9336(6) 0.033(3) Uiso 0.144(3) 1 d PDU A 8
C8A C 0.4039(7) 0.5214(9) 0.8341(7) 0.027(3) Uiso 0.144(3) 1 d PDU A 8
F10A F 0.2763(7) 0.6067(8) 0.8910(5) 0.033(3) Uiso 0.144(3) 1 d PDU A 8
F11A F 0.1940(7) 0.4913(10) 0.8433(8) 0.029(2) Uiso 0.144(3) 1 d PDU A 8
F12A F 0.2402(8) 0.5809(9) 0.7812(6) 0.030(4) Uiso 0.144(3) 1 d PDU A 8
F13A F 0.4136(7) 0.5179(8) 0.9712(5) 0.040(3) Uiso 0.144(3) 1 d PDU A 8
F14A F 0.4213(6) 0.3701(7) 0.9473(6) 0.033(2) Uiso 0.144(3) 1 d PDU A 8
F15A F 0.3104(7) 0.4249(10) 0.9611(7) 0.059(3) Uiso 0.144(3) 1 d PDU A 8
F16A F 0.4154(6) 0.6106(6) 0.8584(6) 0.033(2) Uiso 0.144(3) 1 d PDU A 8
F17A F 0.3804(8) 0.5224(10) 0.7638(5) 0.054(3) Uiso 0.144(3) 1 d PDU A 8
F18A F 0.4749(5) 0.4743(8) 0.8525(6) 0.0189(19) Uiso 0.144(3) 1 d PDU A 8
O2B O 0.31576(13) 0.40416(15) 0.79983(11) 0.0221(4) Uani 0.092(3) 1 d PU A 9
C5B C 0.3360(8) 0.4602(9) 0.8592(8) 0.025(2) Uiso 0.092(3) 1 d PDU A 9
C6B C 0.2669(8) 0.4626(10) 0.8912(8) 0.032(3) Uiso 0.092(3) 1 d PDU A 9
C7B C 0.4152(8) 0.4180(10) 0.9094(8) 0.034(3) Uiso 0.092(3) 1 d PDU A 9
C8B C 0.3491(9) 0.5640(10) 0.8377(8) 0.031(3) Uiso 0.092(3) 1 d PDU A 9
F10B F 0.2739(10) 0.5359(11) 0.9348(9) 0.028(4) Uiso 0.092(3) 1 d PDU A 9
F11B F 0.1928(9) 0.470(2) 0.8420(11) 0.026(3) Uiso 0.092(3) 1 d PDU A 9
F12B F 0.2639(13) 0.3863(11) 0.9279(10) 0.048(6) Uiso 0.092(3) 1 d PDU A 9
F13B F 0.4314(12) 0.4404(14) 0.9754(7) 0.044(5) Uiso 0.092(3) 1 d PDU A 9
F14B F 0.4087(11) 0.3200(9) 0.9068(9) 0.027(3) Uiso 0.092(3) 1 d PDU A 9
F15B F 0.4808(8) 0.4410(12) 0.8915(8) 0.036(3) Uiso 0.092(3) 1 d PDU A 9
F16B F 0.3810(12) 0.6188(12) 0.8952(8) 0.040(5) Uiso 0.092(3) 1 d PDU A 9
F17B F 0.3995(12) 0.5699(15) 0.8009(11) 0.049(6) Uiso 0.092(3) 1 d PDU A 9
F18B F 0.2777(9) 0.6035(12) 0.7984(9) 0.041(5) Uiso 0.092(3) 1 d PDU A 9
O3 O 0.22650(14) 0.24271(16) 0.81153(12) 0.0239(5) Uani 0.617(3) 1 d PU A 3
C9 C 0.1777(3) 0.1777(4) 0.8273(3) 0.0254(10) Uani 0.617(3) 1 d PDU A 3
C10 C 0.2304(3) 0.1131(3) 0.8883(2) 0.0328(10) Uani 0.617(3) 1 d PDU A 3
C11 C 0.1114(3) 0.2308(3) 0.8504(3) 0.0336(10) Uani 0.617(3) 1 d PDU A 3
C12 C 0.1334(3) 0.1130(3) 0.7635(2) 0.0312(10) Uani 0.617(3) 1 d PDU A 3
F19 F 0.1855(3) 0.0632(3) 0.9186(3) 0.0444(11) Uani 0.617(3) 1 d PDU A 3
F20 F 0.2830(4) 0.1670(6) 0.9368(4) 0.0413(14) Uani 0.617(3) 1 d PDU A 3
F21 F 0.2731(4) 0.0498(4) 0.8647(4) 0.0420(12) Uani 0.617(3) 1 d PDU A 3
F22 F 0.0505(3) 0.1743(4) 0.8524(3) 0.0446(13) Uani 0.617(3) 1 d PDU A 3
F23 F 0.0801(6) 0.3029(5) 0.8068(5) 0.044(2) Uani 0.617(3) 1 d PDU A 3
F24 F 0.1449(3) 0.2686(4) 0.9138(2) 0.0385(10) Uani 0.617(3) 1 d PDU A 3
F25 F 0.1043(5) 0.0319(5) 0.7818(6) 0.0407(16) Uani 0.617(3) 1 d PDU A 3
F26 F 0.1847(6) 0.0882(7) 0.7301(3) 0.0428(17) Uani 0.617(3) 1 d PDU A 3
F27 F 0.0708(2) 0.1585(3) 0.7190(2) 0.0410(9) Uani 0.617(3) 1 d PDU A 3
O3' O 0.22650(14) 0.24271(16) 0.81153(12) 0.0239(5) Uani 0.239(3) 1 d PU A 4
C9' C 0.1690(7) 0.1811(9) 0.8208(5) 0.0279(19) Uani 0.239(3) 1 d PDU A 4
C10' C 0.1930(6) 0.1695(6) 0.9002(5) 0.0370(17) Uani 0.239(3) 1 d PDU A 4
C11' C 0.0792(5) 0.2163(6) 0.7908(4) 0.0324(18) Uani 0.239(3) 1 d PDU A 4
C12' C 0.1776(6) 0.0848(7) 0.7866(5) 0.0323(18) Uani 0.239(3) 1 d PDU A 4
F19' F 0.1596(8) 0.0902(7) 0.9176(7) 0.048(3) Uani 0.239(3) 1 d PDU A 4
F20' F 0.2746(7) 0.1579(16) 0.9288(10) 0.048(4) Uani 0.239(3) 1 d PDU A 4
F21' F 0.1702(8) 0.2437(7) 0.9298(6) 0.044(3) Uani 0.239(3) 1 d PDU A 4
F22' F 0.0299(6) 0.1722(9) 0.8201(5) 0.041(2) Uani 0.239(3) 1 d PDU A 4
F23' F 0.0740(13) 0.3102(8) 0.8010(11) 0.038(4) Uani 0.239(3) 1 d PDU A 4
F24' F 0.0480(5) 0.2010(7) 0.7222(4) 0.043(2) Uani 0.239(3) 1 d PDU A 4
F25' F 0.1166(10) 0.0245(13) 0.7838(15) 0.038(4) Uani 0.239(3) 1 d PDU A 4
F26' F 0.1763(15) 0.0984(18) 0.7209(7) 0.038(4) Uani 0.239(3) 1 d PDU A 4
F27' F 0.2474(4) 0.0416(5) 0.8212(5) 0.0443(18) Uani 0.239(3) 1 d PDU A 4
O3A O 0.2201(10) 0.2224(11) 0.7859(8) 0.027(2) Uani 0.144(3) 1 d PU A 7
C9A C 0.1843(8) 0.1704(10) 0.8238(7) 0.028(2) Uani 0.144(3) 1 d PDU A 7
C10A C 0.2518(8) 0.1229(11) 0.8849(8) 0.036(3) Uani 0.144(3) 1 d PDU A 7
C11A C 0.1296(10) 0.2344(11) 0.8527(9) 0.035(2) Uani 0.144(3) 1 d PDU A 7
C12A C 0.1305(9) 0.0918(11) 0.7766(7) 0.031(3) Uani 0.144(3) 1 d PDU A 7
F19A F 0.2221(10) 0.0889(12) 0.9333(7) 0.052(3) Uani 0.144(3) 1 d PDU A 7
F20A F 0.3105(7) 0.1866(9) 0.9152(8) 0.048(3) Uani 0.144(3) 1 d PDU A 7
F21A F 0.2871(15) 0.0502(15) 0.8626(14) 0.042(5) Uani 0.144(3) 1 d PDU A 7
F22A F 0.0774(10) 0.1833(15) 0.8744(10) 0.042(4) Uani 0.144(3) 1 d PDU A 7
F23A F 0.0852(17) 0.2954(18) 0.8042(13) 0.036(5) Uani 0.144(3) 1 d PDU A 7
F24A F 0.1753(11) 0.2872(11) 0.9063(8) 0.050(3) Uani 0.144(3) 1 d PDU A 7
F25A F 0.1132(10) 0.0227(10) 0.8153(8) 0.046(3) Uani 0.144(3) 1 d PDU A 7
F26A F 0.1669(9) 0.0500(10) 0.7361(7) 0.044(3) Uani 0.144(3) 1 d PDU A 7
F27A F 0.0602(7) 0.1299(10) 0.7366(7) 0.042(3) Uani 0.144(3) 1 d PDU A 7
C13 C 0.1191(3) 0.4001(3) 0.6341(3) 0.0254(8) Uani 0.745(4) 1 d PDU A 5
C14 C 0.1058(2) 0.3248(3) 0.57461(19) 0.0387(8) Uani 0.745(4) 1 d PDU A 5
C15 C 0.0337(2) 0.4303(3) 0.6374(2) 0.0482(10) Uani 0.745(4) 1 d PDU A 5
C16 C 0.1630(2) 0.4871(3) 0.6169(2) 0.0439(9) Uani 0.745(4) 1 d PDU A 5
F28 F 0.0443(4) 0.3508(5) 0.5174(2) 0.0598(14) Uani 0.745(4) 1 d PDU A 5
F29 F 0.0928(4) 0.2396(4) 0.5920(3) 0.0609(14) Uani 0.745(4) 1 d PDU A 5
F30 F 0.1725(2) 0.3174(2) 0.55626(17) 0.0485(8) Uani 0.745(4) 1 d PDU A 5
F31 F -0.0068(3) 0.4873(4) 0.5859(3) 0.0666(16) Uani 0.745(4) 1 d PDU A 5
F32 F 0.0435(5) 0.4755(6) 0.6972(4) 0.076(2) Uani 0.745(4) 1 d PDU A 5
F33 F -0.0124(3) 0.3540(3) 0.6357(3) 0.0762(13) Uani 0.745(4) 1 d PDU A 5
F34 F 0.1345(5) 0.5142(5) 0.5506(3) 0.0678(18) Uani 0.745(4) 1 d PDU A 5
F35 F 0.2428(3) 0.4682(5) 0.6303(4) 0.0647(16) Uani 0.745(4) 1 d PDU A 5
F36 F 0.1557(3) 0.5633(2) 0.6537(2) 0.0647(10) Uani 0.745(4) 1 d PDU A 5
C13' C 0.1194(8) 0.4053(8) 0.6337(8) 0.039(3) Uani 0.255(4) 1 d PDU A 6
C14' C 0.0624(7) 0.3266(7) 0.5954(6) 0.058(3) Uani 0.255(4) 1 d PDU A 6
C15' C 0.0729(6) 0.4924(7) 0.6468(5) 0.049(2) Uani 0.255(4) 1 d PDU A 6
C16' C 0.1779(6) 0.4346(7) 0.5937(5) 0.045(2) Uani 0.255(4) 1 d PDU A 6
F28' F 0.0323(12) 0.3328(15) 0.5288(6) 0.079(5) Uani 0.255(4) 1 d PDU A 6
F29' F 0.0997(10) 0.2407(8) 0.6117(9) 0.057(4) Uani 0.255(4) 1 d PDU A 6
F30' F -0.0028(7) 0.3187(10) 0.6163(8) 0.085(4) Uani 0.255(4) 1 d PDU A 6
F31' F 0.0125(9) 0.5176(11) 0.5886(9) 0.060(4) Uani 0.255(4) 1 d PDU A 6
F32' F 0.0367(14) 0.4757(15) 0.6941(10) 0.062(5) Uani 0.255(4) 1 d PDU A 6
F33' F 0.1196(6) 0.5681(7) 0.6662(7) 0.075(4) Uani 0.255(4) 1 d PDU A 6
F34' F 0.1434(14) 0.4996(13) 0.5454(8) 0.063(4) Uani 0.255(4) 1 d PDU A 6
F35' F 0.2439(9) 0.4750(11) 0.6415(8) 0.054(4) Uani 0.255(4) 1 d PDU A 6
F36' F 0.2020(7) 0.3620(8) 0.5649(5) 0.063(3) Uani 0.255(4) 1 d PDU A 6


_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 O3A 1.646(14) . ?
Al1 O4 1.7171(18) . ?
Al1 O2 1.719(2) . ?
Al1 O1 1.7217(16) . ?
Al1 O3 1.734(2) . ?
Al1 O2A 1.773(15) . ?
C1 O1 1.347(3) . ?
C1 C3 1.546(4) . ?
C1 C2 1.550(3) . ?
C1 C4 1.561(3) . ?
C2 F2 1.327(3) . ?
C2 F3 1.332(3) . ?
C2 F1 1.336(3) . ?
C3 F5 1.330(4) . ?
C3 F4 1.337(3) . ?
C3 F6 1.337(3) . ?
C4 F8 1.314(3) . ?
C4 F7 1.331(3) . ?
C4 F9 1.334(3) . ?
C17 C19 1.394(3) 3_666 ?
C17 C18 1.409(3) . ?
C17 C23 1.468(3) . ?
C18 C19 1.379(3) . ?
C18 H18A 0.9500 . ?
C19 C17 1.394(3) 3_666 ?
C19 H19 0.9500 . ?
C20 N1 1.392(3) . ?
C20 C21 1.402(3) . ?
C20 C25 1.409(3) . ?
C21 C22 1.374(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.414(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.404(3) . ?
C24 C25 1.379(3) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.389(3) . ?
C26 C27 1.392(3) . ?
C26 N1 1.421(3) . ?
C27 C28 1.383(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.393(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.389(4) . ?
C29 C32 1.503(3) . ?
C30 C31 1.377(3) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.393(3) . ?
C33 C38 1.394(3) . ?
C33 N1 1.407(3) . ?
C34 C35 1.382(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.385(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.387(4) . ?
C36 C39 1.503(3) . ?
C37 C38 1.374(3) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O4 C13 1.340(6) . ?
O4 C13' 1.376(17) . ?
O2 C5 1.345(8) . ?
C5 C6 1.550(8) . ?
C5 C8 1.553(8) . ?
C5 C7 1.558(8) . ?
C6 F10 1.321(7) . ?
C6 F11 1.327(7) . ?
C6 F12 1.351(7) . ?
C7 F14 1.299(8) . ?
C7 F15 1.320(7) . ?
C7 F13 1.358(7) . ?
C8 F18 1.330(8) . ?
C8 F16 1.332(8) . ?
C8 F17 1.343(7) . ?
C5' C7' 1.548(9) . ?
C5' C6' 1.555(9) . ?
C5' C8' 1.565(10) . ?
C6' F12' 1.314(9) . ?
C6' F10' 1.323(8) . ?
C6' F11' 1.334(8) . ?
C7' F15' 1.312(9) . ?
C7' F14' 1.340(9) . ?
C7' F13' 1.357(9) . ?
C8' F18' 1.335(9) . ?
C8' F17' 1.346(9) . ?
C8' F16' 1.348(9) . ?
O2A C5A 1.328(19) . ?
C5A C7A 1.534(13) . ?
C5A C6A 1.556(13) . ?
C5A C8A 1.573(13) . ?
C6A F12A 1.329(12) . ?
C6A F11A 1.332(12) . ?
C6A F10A 1.333(13) . ?
C7A F15A 1.337(12) . ?
C7A F14A 1.342(12) . ?
C7A F13A 1.357(13) . ?
C8A F16A 1.329(12) . ?
C8A F18A 1.332(12) . ?
C8A F17A 1.349(12) . ?
C5B C7B 1.530(14) . ?
C5B C6B 1.534(13) . ?
C5B C8B 1.551(14) . ?
C6B F12B 1.312(12) . ?
C6B F10B 1.332(13) . ?
C6B F11B 1.345(13) . ?
C7B F13B 1.314(13) . ?
C7B F15B 1.337(12) . ?
C7B F14B 1.372(13) . ?
C8B F17B 1.321(12) . ?
C8B F18B 1.348(12) . ?
C8B F16B 1.353(13) . ?
O3 C9 1.346(7) . ?
C9 C12 1.559(6) . ?
C9 C11 1.560(6) . ?
C9 C10 1.560(7) . ?
C10 F20 1.332(7) . ?
C10 F19 1.332(6) . ?
C10 F21 1.337(6) . ?
C11 F22 1.325(6) . ?
C11 F23 1.332(8) . ?
C11 F24 1.335(6) . ?
C12 F27 1.322(6) . ?
C12 F26 1.326(8) . ?
C12 F25 1.340(7) . ?
C9' C10' 1.535(12) . ?
C9' C12' 1.542(12) . ?
C9' C11' 1.549(12) . ?
C10' F21' 1.320(11) . ?
C10' F20' 1.347(12) . ?
C10' F19' 1.347(11) . ?
C11' F24' 1.334(10) . ?
C11' F23' 1.334(11) . ?
C11' F22' 1.338(10) . ?
C12' F27' 1.324(10) . ?
C12' F25' 1.335(12) . ?
C12' F26' 1.341(12) . ?
O3A C9A 1.35(2) . ?
C9A C10A 1.546(14) . ?
C9A C11A 1.548(14) . ?
C9A C12A 1.550(14) . ?
C10A F19A 1.335(13) . ?
C10A F21A 1.336(13) . ?
C10A F20A 1.337(13) . ?
C11A F22A 1.332(14) . ?
C11A F24A 1.336(13) . ?
C11A F23A 1.337(13) . ?
C12A F26A 1.323(12) . ?
C12A F27A 1.330(13) . ?
C12A F25A 1.337(13) . ?
C13 C16 1.532(5) . ?
C13 C15 1.555(5) . ?
C13 C14 1.560(5) . ?
C14 F29 1.280(6) . ?
C14 F30 1.326(5) . ?
C14 F28 1.342(6) . ?
C15 F31 1.317(6) . ?
C15 F33 1.324(6) . ?
C15 F32 1.329(7) . ?
C16 F34 1.327(6) . ?
C16 F36 1.329(5) . ?
C16 F35 1.340(7) . ?
C13' C14' 1.510(12) . ?
C13' C15' 1.527(12) . ?
C13' C16' 1.544(13) . ?
C14' F28' 1.284(12) . ?
C14' F30' 1.329(12) . ?
C14' F29' 1.349(12) . ?
C15' F33' 1.309(11) . ?
C15' F32' 1.327(12) . ?
C15' F31' 1.341(12) . ?
C16' F36' 1.305(11) . ?
C16' F34' 1.324(11) . ?
C16' F35' 1.354(12) . ?

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
O3A Al1 O4 103.4(6) . . ?
O3A Al1 O2 125.3(5) . . ?
O4 Al1 O2 112.51(11) . . ?
O3A Al1 O1 99.6(6) . . ?
O4 Al1 O1 107.15(8) . . ?
O2 Al1 O1 107.05(10) . . ?
O3A Al1 O3 19.2(5) . . ?
O4 Al1 O3 108.29(11) . . ?
O2 Al1 O3 107.42(11) . . ?
O1 Al1 O3 114.54(11) . . ?
O3A Al1 O2A 106.0(7) . . ?
O4 Al1 O2A 120.8(5) . . ?
O2 Al1 O2A 19.5(4) . . ?
O1 Al1 O2A 116.8(5) . . ?
O3 Al1 O2A 88.0(5) . . ?
O1 C1 C3 111.4(2) . . ?
O1 C1 C2 110.19(19) . . ?
C3 C1 C2 109.8(2) . . ?
O1 C1 C4 107.52(18) . . ?
C3 C1 C4 108.4(2) . . ?
C2 C1 C4 109.55(19) . . ?
F2 C2 F3 108.3(2) . . ?
F2 C2 F1 107.1(2) . . ?
F3 C2 F1 107.3(2) . . ?
F2 C2 C1 110.4(2) . . ?
F3 C2 C1 110.9(2) . . ?
F1 C2 C1 112.7(2) . . ?
F5 C3 F4 107.6(2) . . ?
F5 C3 F6 107.1(2) . . ?
F4 C3 F6 107.2(2) . . ?
F5 C3 C1 111.1(2) . . ?
F4 C3 C1 112.2(2) . . ?
F6 C3 C1 111.4(2) . . ?
F8 C4 F7 107.9(2) . . ?
F8 C4 F9 107.6(2) . . ?
F7 C4 F9 107.4(2) . . ?
F8 C4 C1 110.78(19) . . ?
F7 C4 C1 112.4(2) . . ?
F9 C4 C1 110.6(2) . . ?
C19 C17 C18 117.3(2) 3_666 . ?
C19 C17 C23 122.2(2) 3_666 . ?
C18 C17 C23 120.4(2) . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C17 121.4(2) . 3_666 ?
C18 C19 H19 119.3 . . ?
C17 C19 H19 119.3 3_666 . ?
N1 C20 C21 120.0(2) . . ?
N1 C20 C25 119.9(2) . . ?
C21 C20 C25 120.0(2) . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 121.1(2) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C24 C23 C22 117.7(2) . . ?
C24 C23 C17 121.1(2) . . ?
C22 C23 C17 121.1(2) . . ?
C25 C24 C23 121.9(2) . . ?
C25 C24 H24A 119.0 . . ?
C23 C24 H24A 119.0 . . ?
C24 C25 C20 119.0(2) . . ?
C24 C25 H25A 120.5 . . ?
C20 C25 H25A 120.5 . . ?
C31 C26 C27 120.8(2) . . ?
C31 C26 N1 119.6(2) . . ?
C27 C26 N1 119.6(2) . . ?
C28 C27 C26 118.9(2) . . ?
C28 C27 H27A 120.6 . . ?
C26 C27 H27A 120.6 . . ?
C27 C28 C29 121.3(2) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C30 C29 C28 118.4(2) . . ?
C30 C29 C32 120.5(2) . . ?
C28 C29 C32 121.2(2) . . ?
C31 C30 C29 121.5(2) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C26 119.2(2) . . ?
C30 C31 H31A 120.4 . . ?
C26 C31 H31A 120.4 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 120.2(2) . . ?
C34 C33 N1 119.8(2) . . ?
C38 C33 N1 119.9(2) . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 C36 121.1(2) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C35 C36 C37 118.9(2) . . ?
C35 C36 C39 120.5(2) . . ?
C37 C36 C39 120.6(2) . . ?
C38 C37 C36 121.3(2) . . ?
C38 C37 H37A 119.4 . . ?
C36 C37 H37A 119.4 . . ?
C37 C38 C33 119.3(2) . . ?
C37 C38 H38A 120.3 . . ?
C33 C38 H38A 120.3 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C20 N1 C33 121.71(18) . . ?
C20 N1 C26 119.66(18) . . ?
C33 N1 C26 118.53(18) . . ?
C1 O1 Al1 149.48(15) . . ?
C13 O4 C13' 2.8(6) . . ?
C13 O4 Al1 150.0(2) . . ?
C13' O4 Al1 149.7(5) . . ?
C5 O2 Al1 146.0(3) . . ?
O2 C5 C6 111.0(5) . . ?
O2 C5 C8 107.9(5) . . ?
C6 C5 C8 107.3(5) . . ?
O2 C5 C7 111.0(5) . . ?
C6 C5 C7 108.8(5) . . ?
C8 C5 C7 110.7(5) . . ?
F10 C6 F11 108.7(5) . . ?
F10 C6 F12 104.9(6) . . ?
F11 C6 F12 108.5(5) . . ?
F10 C6 C5 113.4(5) . . ?
F11 C6 C5 109.8(5) . . ?
F12 C6 C5 111.3(5) . . ?
F14 C7 F15 109.3(5) . . ?
F14 C7 F13 104.2(6) . . ?
F15 C7 F13 108.7(5) . . ?
F14 C7 C5 112.7(5) . . ?
F15 C7 C5 111.2(5) . . ?
F13 C7 C5 110.4(5) . . ?
F18 C8 F16 109.8(6) . . ?
F18 C8 F17 107.3(5) . . ?
F16 C8 F17 103.3(6) . . ?
F18 C8 C5 109.0(5) . . ?
F16 C8 C5 115.5(6) . . ?
F17 C8 C5 111.6(6) . . ?
C7' C5' C6' 108.6(6) . . ?
C7' C5' C8' 107.9(6) . . ?
C6' C5' C8' 111.8(6) . . ?
F12' C6' F10' 106.4(8) . . ?
F12' C6' F11' 106.3(7) . . ?
F10' C6' F11' 109.5(7) . . ?
F12' C6' C5' 110.6(6) . . ?
F10' C6' C5' 113.8(6) . . ?
F11' C6' C5' 109.9(6) . . ?
F15' C7' F14' 104.6(6) . . ?
F15' C7' F13' 106.0(6) . . ?
F14' C7' F13' 111.3(7) . . ?
F15' C7' C5' 112.7(6) . . ?
F14' C7' C5' 110.3(6) . . ?
F13' C7' C5' 111.7(6) . . ?
F18' C8' F17' 108.5(7) . . ?
F18' C8' F16' 103.1(7) . . ?
F17' C8' F16' 111.4(7) . . ?
F18' C8' C5' 112.1(6) . . ?
F17' C8' C5' 110.3(7) . . ?
F16' C8' C5' 111.3(7) . . ?
C5A O2A Al1 150.2(11) . . ?
O2A C5A C7A 104.4(10) . . ?
O2A C5A C6A 111.5(10) . . ?
C7A C5A C6A 108.8(8) . . ?
O2A C5A C8A 114.7(10) . . ?
C7A C5A C8A 108.9(8) . . ?
C6A C5A C8A 108.3(8) . . ?
F12A C6A F11A 104.9(10) . . ?
F12A C6A F10A 106.9(11) . . ?
F11A C6A F10A 107.9(11) . . ?
F12A C6A C5A 113.2(10) . . ?
F11A C6A C5A 111.5(11) . . ?
F10A C6A C5A 111.9(9) . . ?
F15A C7A F14A 107.8(10) . . ?
F15A C7A F13A 106.6(11) . . ?
F14A C7A F13A 104.4(10) . . ?
F15A C7A C5A 113.1(10) . . ?
F14A C7A C5A 112.8(10) . . ?
F13A C7A C5A 111.6(9) . . ?
F16A C8A F18A 110.2(10) . . ?
F16A C8A F17A 109.9(10) . . ?
F18A C8A F17A 103.5(10) . . ?
F16A C8A C5A 111.7(9) . . ?
F18A C8A C5A 113.4(9) . . ?
F17A C8A C5A 107.8(10) . . ?
C7B C5B C6B 112.1(9) . . ?
C7B C5B C8B 111.4(9) . . ?
C6B C5B C8B 107.7(9) . . ?
F12B C6B F10B 104.8(12) . . ?
F12B C6B F11B 106.1(12) . . ?
F10B C6B F11B 107.0(12) . . ?
F12B C6B C5B 113.9(11) . . ?
F10B C6B C5B 112.6(10) . . ?
F11B C6B C5B 111.8(12) . . ?
F13B C7B F15B 107.7(12) . . ?
F13B C7B F14B 105.3(11) . . ?
F15B C7B F14B 107.1(11) . . ?
F13B C7B C5B 115.7(11) . . ?
F15B C7B C5B 112.2(11) . . ?
F14B C7B C5B 108.3(11) . . ?
F17B C8B F18B 106.5(11) . . ?
F17B C8B F16B 107.2(12) . . ?
F18B C8B F16B 108.3(12) . . ?
F17B C8B C5B 113.6(12) . . ?
F18B C8B C5B 111.0(11) . . ?
F16B C8B C5B 110.0(10) . . ?
C9 O3 Al1 151.5(3) . . ?
O3 C9 C12 111.5(4) . . ?
O3 C9 C11 109.2(4) . . ?
C12 C9 C11 108.4(4) . . ?
O3 C9 C10 109.4(4) . . ?
C12 C9 C10 109.0(4) . . ?
C11 C9 C10 109.3(4) . . ?
F20 C10 F19 108.3(5) . . ?
F20 C10 F21 108.4(5) . . ?
F19 C10 F21 107.0(4) . . ?
F20 C10 C9 109.8(5) . . ?
F19 C10 C9 113.1(4) . . ?
F21 C10 C9 110.1(4) . . ?
F22 C11 F23 108.5(6) . . ?
F22 C11 F24 107.7(5) . . ?
F23 C11 F24 107.2(5) . . ?
F22 C11 C9 113.2(4) . . ?
F23 C11 C9 109.7(5) . . ?
F24 C11 C9 110.4(4) . . ?
F27 C12 F26 108.0(5) . . ?
F27 C12 F25 107.4(5) . . ?
F26 C12 F25 107.1(6) . . ?
F27 C12 C9 111.1(4) . . ?
F26 C12 C9 110.4(5) . . ?
F25 C12 C9 112.6(5) . . ?
C10' C9' C12' 110.4(8) . . ?
C10' C9' C11' 109.8(8) . . ?
C12' C9' C11' 109.3(8) . . ?
F21' C10' F20' 108.9(11) . . ?
F21' C10' F19' 107.9(9) . . ?
F20' C10' F19' 105.3(10) . . ?
F21' C10' C9' 112.2(8) . . ?
F20' C10' C9' 110.4(10) . . ?
F19' C10' C9' 111.7(8) . . ?
F24' C11' F23' 107.1(11) . . ?
F24' C11' F22' 107.0(8) . . ?
F23' C11' F22' 107.3(10) . . ?
F24' C11' C9' 111.8(7) . . ?
F23' C11' C9' 111.1(11) . . ?
F22' C11' C9' 112.3(8) . . ?
F27' C12' F25' 107.7(11) . . ?
F27' C12' F26' 108.0(11) . . ?
F25' C12' F26' 106.9(11) . . ?
F27' C12' C9' 111.3(8) . . ?
F25' C12' C9' 112.2(11) . . ?
F26' C12' C9' 110.6(11) . . ?
C9A O3A Al1 159.4(13) . . ?
O3A C9A C10A 108.8(12) . . ?
O3A C9A C11A 110.9(13) . . ?
C10A C9A C11A 109.7(9) . . ?
O3A C9A C12A 108.8(11) . . ?
C10A C9A C12A 109.5(9) . . ?
C11A C9A C12A 109.1(9) . . ?
F19A C10A F21A 107.8(13) . . ?
F19A C10A F20A 108.3(12) . . ?
F21A C10A F20A 107.5(12) . . ?
F19A C10A C9A 111.9(10) . . ?
F21A C10A C9A 111.2(12) . . ?
F20A C10A C9A 110.0(11) . . ?
F22A C11A F24A 108.0(13) . . ?
F22A C11A F23A 107.3(12) . . ?
F24A C11A F23A 107.0(13) . . ?
F22A C11A C9A 112.2(11) . . ?
F24A C11A C9A 110.8(11) . . ?
F23A C11A C9A 111.2(13) . . ?
F26A C12A F27A 108.7(11) . . ?
F26A C12A F25A 106.8(12) . . ?
F27A C12A F25A 108.2(12) . . ?
F26A C12A C9A 112.7(11) . . ?
F27A C12A C9A 109.7(10) . . ?
F25A C12A C9A 110.5(10) . . ?
O4 C13 C16 111.3(3) . . ?
O4 C13 C15 107.2(3) . . ?
C16 C13 C15 109.9(3) . . ?
O4 C13 C14 111.6(3) . . ?
C16 C13 C14 108.4(3) . . ?
C15 C13 C14 108.3(3) . . ?
F29 C14 F30 104.6(4) . . ?
F29 C14 F28 109.3(5) . . ?
F30 C14 F28 106.9(4) . . ?
F29 C14 C13 113.9(4) . . ?
F30 C14 C13 110.4(3) . . ?
F28 C14 C13 111.2(4) . . ?
F31 C15 F33 107.8(4) . . ?
F31 C15 F32 108.3(5) . . ?
F33 C15 F32 107.5(5) . . ?
F31 C15 C13 113.2(4) . . ?
F33 C15 C13 110.5(4) . . ?
F32 C15 C13 109.2(4) . . ?
F34 C16 F36 105.7(4) . . ?
F34 C16 F35 106.1(5) . . ?
F36 C16 F35 108.9(4) . . ?
F34 C16 C13 114.2(4) . . ?
F36 C16 C13 111.2(4) . . ?
F35 C16 C13 110.5(4) . . ?
O4 C13' C14' 102.8(9) . . ?
O4 C13' C15' 109.2(9) . . ?
C14' C13' C15' 112.2(9) . . ?
O4 C13' C16' 111.3(9) . . ?
C14' C13' C16' 110.5(9) . . ?
C15' C13' C16' 110.6(9) . . ?
F28' C14' F30' 104.4(11) . . ?
F28' C14' F29' 108.3(11) . . ?
F30' C14' F29' 103.6(10) . . ?
F28' C14' C13' 117.6(11) . . ?
F30' C14' C13' 111.9(9) . . ?
F29' C14' C13' 110.0(10) . . ?
F33' C15' F32' 108.3(11) . . ?
F33' C15' F31' 106.1(10) . . ?
F32' C15' F31' 105.6(11) . . ?
F33' C15' C13' 112.7(8) . . ?
F32' C15' C13' 112.7(11) . . ?
F31' C15' C13' 110.9(10) . . ?
F36' C16' F34' 109.4(11) . . ?
F36' C16' F35' 109.1(10) . . ?
F34' C16' F35' 108.3(11) . . ?
F36' C16' C13' 112.9(8) . . ?
F34' C16' C13' 110.9(11) . . ?
F35' C16' C13' 105.9(9) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.30
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.069

