# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1818681'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 Al F45 O3'
_chemical_formula_weight         1614.55

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5287(3)
_cell_length_b                   14.9354(3)
_cell_length_c                   15.4422(3)
_cell_angle_alpha                87.6480(10)
_cell_angle_beta                 65.2530(10)
_cell_angle_gamma                71.9140(10)
_cell_volume                     2679.32(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7162
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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 Venture D8 CMOS'
_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            245897
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         30.10
_reflns_number_total             15751
_reflns_number_gt                11345
_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-2013 (Sheldrick 2013)'
_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)+(0.0327P)²+2.2627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15751
_refine_ls_number_parameters     955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
C30 C 0.14420(14) 0.62897(12) 0.41966(12) 0.0144(3) Uani 1 1 d . . .
C31 C 0.20780(15) 0.53725(13) 0.42249(13) 0.0178(4) Uani 1 1 d . . .
C32 C 0.27280(17) 0.51590(14) 0.47485(14) 0.0237(4) Uani 1 1 d . . .
C33 C 0.27404(17) 0.58660(16) 0.52741(14) 0.0261(4) Uani 1 1 d . . .
C34 C 0.21121(17) 0.67862(15) 0.52743(13) 0.0224(4) Uani 1 1 d . . .
C35 C 0.14873(16) 0.69885(13) 0.47391(12) 0.0180(4) Uani 1 1 d . . .
C80 C 0.43849(14) 0.76785(12) 0.31667(12) 0.0139(3) Uani 1 1 d . . .
C81 C 0.38729(15) 0.86513(13) 0.32100(12) 0.0165(3) Uani 1 1 d . . .
C82 C 0.35646(16) 0.92764(13) 0.39816(13) 0.0207(4) Uani 1 1 d . . .
C83 C 0.37465(18) 0.89357(16) 0.47670(13) 0.0261(4) Uani 1 1 d . . .
C84 C 0.42190(17) 0.79855(15) 0.47660(13) 0.0242(4) Uani 1 1 d . . .
C85 C 0.45220(16) 0.73707(13) 0.39812(13) 0.0186(4) Uani 1 1 d . . .
C93 C 0.69279(18) 0.41911(14) 0.21292(14) 0.0278(5) Uani 1 1 d . . .
F31 F 0.20941(10) 0.46274(7) 0.37570(8) 0.0240(2) Uani 1 1 d . . .
F32 F 0.33233(12) 0.42566(9) 0.47469(10) 0.0387(3) Uani 1 1 d . . .
F33 F 0.33484(11) 0.56620(11) 0.57947(9) 0.0387(3) Uani 1 1 d . . .
F34 F 0.20907(11) 0.74831(10) 0.58066(8) 0.0326(3) Uani 1 1 d . . .
F35 F 0.08726(10) 0.78959(8) 0.47828(8) 0.0234(2) Uani 1 1 d . . .
F81 F 0.36598(9) 0.90240(7) 0.24732(7) 0.0180(2) Uani 1 1 d . . .
F82 F 0.30819(10) 1.02010(8) 0.39807(8) 0.0283(3) Uani 1 1 d . . .
F83 F 0.34400(12) 0.95400(10) 0.55183(9) 0.0395(3) Uani 1 1 d . . .
F84 F 0.43549(12) 0.76283(10) 0.55333(8) 0.0353(3) Uani 1 1 d . . .
F85 F 0.49387(10) 0.64469(8) 0.40724(8) 0.0244(2) Uani 1 1 d . . .
F93 F 0.76623(12) 0.33336(9) 0.20680(10) 0.0414(3) Uani 1 1 d . . .
C1 C 0.07495(14) 0.65990(11) 0.35945(11) 0.0114(3) Uani 1 1 d . . .
C2 C 0.18357(13) 0.86260(11) 0.08624(11) 0.0100(3) Uani 1 1 d . . .
C3 C 0.45833(14) 0.70248(12) 0.23185(11) 0.0117(3) Uani 1 1 d . . .
C10 C 0.09409(14) 0.57777(11) 0.29032(12) 0.0127(3) Uani 1 1 d . . .
C11 C 0.17391(14) 0.56166(12) 0.19526(12) 0.0135(3) Uani 1 1 d . . .
C12 C 0.18336(15) 0.49586(12) 0.12981(12) 0.0169(3) Uani 1 1 d . . .
C13 C 0.11244(16) 0.44059(12) 0.15970(14) 0.0189(4) Uani 1 1 d . . .
C14 C 0.03526(16) 0.45084(12) 0.25445(14) 0.0179(4) Uani 1 1 d . . .
C15 C 0.02761(15) 0.51806(12) 0.31756(12) 0.0154(3) Uani 1 1 d . . .
C20 C -0.05630(14) 0.70442(12) 0.42126(12) 0.0132(3) Uani 1 1 d . . .
C21 C -0.11529(15) 0.70881(12) 0.51997(12) 0.0163(3) Uani 1 1 d . . .
C22 C -0.23259(16) 0.75365(14) 0.56831(13) 0.0202(4) Uani 1 1 d . . .
C23 C -0.29593(16) 0.79450(14) 0.51844(14) 0.0238(4) Uani 1 1 d . . .
C24 C -0.24152(16) 0.78900(14) 0.42052(14) 0.0224(4) Uani 1 1 d . . .
C25 C -0.12447(15) 0.74477(13) 0.37375(12) 0.0171(3) Uani 1 1 d . . .
C40 C 0.13355(14) 0.95624(11) 0.15205(11) 0.0111(3) Uani 1 1 d . . .
C41 C 0.13215(14) 0.96205(11) 0.24164(12) 0.0118(3) Uani 1 1 d . . .
C42 C 0.09937(15) 1.04599(12) 0.29589(12) 0.0157(3) Uani 1 1 d . . .
C43 C 0.06549(16) 1.13022(12) 0.26015(13) 0.0178(4) Uani 1 1 d . . .
C44 C 0.06144(15) 1.12870(12) 0.17260(13) 0.0160(3) Uani 1 1 d . . .
C45 C 0.09424(14) 1.04329(12) 0.12111(12) 0.0131(3) Uani 1 1 d . . .
C50 C 0.08952(14) 0.82741(12) 0.08295(11) 0.0114(3) Uani 1 1 d . . .
C51 C -0.02833(15) 0.87371(12) 0.12677(12) 0.0137(3) Uani 1 1 d . . .
C52 C -0.10692(14) 0.83488(13) 0.12237(12) 0.0157(3) Uani 1 1 d . . .
C53 C -0.07029(15) 0.74729(13) 0.07500(12) 0.0163(3) Uani 1 1 d . . .
C54 C 0.04606(16) 0.69816(12) 0.03117(12) 0.0166(3) Uani 1 1 d . . .
C55 C 0.12322(14) 0.73828(12) 0.03490(12) 0.0141(3) Uani 1 1 d . . .
C60 C 0.26569(14) 0.88090(11) -0.01342(11) 0.0115(3) Uani 1 1 d . . .
C61 C 0.25489(15) 0.87829(12) -0.09876(12) 0.0149(3) Uani 1 1 d . . .
C62 C 0.33110(16) 0.89950(13) -0.18352(12) 0.0184(4) Uani 1 1 d . . .
C63 C 0.41942(16) 0.92709(13) -0.18483(12) 0.0202(4) Uani 1 1 d . . .
C64 C 0.43295(15) 0.93128(12) -0.10176(13) 0.0178(4) Uani 1 1 d . . .
C65 C 0.35740(15) 0.90795(12) -0.01851(12) 0.0139(3) Uani 1 1 d . . .
C70 C 0.52096(14) 0.73300(12) 0.13106(12) 0.0126(3) Uani 1 1 d . . .
C71 C 0.52195(14) 0.68949(12) 0.05232(12) 0.0140(3) Uani 1 1 d . . .
C72 C 0.58045(15) 0.70642(13) -0.04101(12) 0.0174(4) Uani 1 1 d . . .
C73 C 0.64443(15) 0.76638(13) -0.05961(12) 0.0186(4) Uani 1 1 d . . .
C74 C 0.64678(15) 0.81028(13) 0.01587(13) 0.0171(3) Uani 1 1 d . . .
C75 C 0.58650(14) 0.79344(12) 0.10883(12) 0.0143(3) Uani 1 1 d . . .
C90 C 0.53606(15) 0.60026(12) 0.22749(12) 0.0151(3) Uani 1 1 d . . .
C91 C 0.64678(15) 0.58610(14) 0.21828(13) 0.0194(4) Uani 1 1 d . . .
C92 C 0.72413(16) 0.49847(15) 0.21102(14) 0.0263(4) Uani 1 1 d . . .
C94 C 0.58450(18) 0.42911(13) 0.22128(14) 0.0245(4) Uani 1 1 d . . .
C95 C 0.50770(15) 0.51834(13) 0.22798(13) 0.0175(4) Uani 1 1 d . . .
O1 O 0.10893(10) 0.73124(8) 0.30575(8) 0.0121(2) Uani 1 1 d . . .
O2 O 0.25098(10) 0.79162(8) 0.11844(8) 0.0105(2) Uani 1 1 d . . .
O3 O 0.34871(9) 0.70363(8) 0.24832(8) 0.0116(2) Uani 1 1 d . . .
F11 F 0.25117(8) 0.61029(7) 0.15980(7) 0.0159(2) Uani 1 1 d . . .
F12 F 0.26097(10) 0.48546(8) 0.03892(8) 0.0244(2) Uani 1 1 d . . .
F13 F 0.12002(11) 0.37694(8) 0.09724(9) 0.0282(3) Uani 1 1 d . . .
F14 F -0.03167(10) 0.39655(7) 0.28528(9) 0.0241(2) Uani 1 1 d . . .
F15 F -0.04704(9) 0.52358(8) 0.40942(8) 0.0215(2) Uani 1 1 d . . .
F21 F -0.06130(9) 0.66731(8) 0.57389(7) 0.0208(2) Uani 1 1 d . . .
F22 F -0.28407(10) 0.75642(9) 0.66352(8) 0.0323(3) Uani 1 1 d . . .
F23 F -0.40884(10) 0.83800(10) 0.56424(9) 0.0363(3) Uani 1 1 d . . .
F24 F -0.30214(10) 0.82620(10) 0.37036(9) 0.0351(3) Uani 1 1 d . . .
F25 F -0.07729(9) 0.73929(8) 0.27765(7) 0.0240(2) Uani 1 1 d . . .
F41 F 0.16316(9) 0.88279(7) 0.28530(7) 0.0146(2) Uani 1 1 d . . .
F42 F 0.10110(10) 1.04551(8) 0.38152(7) 0.0236(2) Uani 1 1 d . . .
F43 F 0.03719(11) 1.21199(7) 0.30988(8) 0.0270(3) Uani 1 1 d . . .
F44 F 0.02647(10) 1.20984(7) 0.13811(8) 0.0245(2) Uani 1 1 d . . .
F45 F 0.08558(9) 1.04551(7) 0.03757(7) 0.0182(2) Uani 1 1 d . . .
F51 F -0.07375(9) 0.95883(7) 0.17707(8) 0.0200(2) Uani 1 1 d . . .
F52 F -0.21911(9) 0.88351(8) 0.16677(8) 0.0234(2) Uani 1 1 d . . .
F53 F -0.14557(10) 0.70936(8) 0.07103(8) 0.0249(2) Uani 1 1 d . . .
F54 F 0.08273(10) 0.61264(8) -0.01585(8) 0.0254(2) Uani 1 1 d . . .
F55 F 0.23535(9) 0.68956(7) -0.01370(7) 0.0182(2) Uani 1 1 d . . .
F61 F 0.16711(9) 0.85816(8) -0.10326(7) 0.0202(2) Uani 1 1 d . . .
F62 F 0.31588(11) 0.89627(9) -0.26311(7) 0.0283(3) Uani 1 1 d . . .
F63 F 0.48990(11) 0.95224(9) -0.26506(8) 0.0306(3) Uani 1 1 d . . .
F64 F 0.51656(9) 0.96089(8) -0.10127(8) 0.0253(2) Uani 1 1 d . . .
F65 F 0.37318(9) 0.91664(7) 0.06068(7) 0.0169(2) Uani 1 1 d . . .
F71 F 0.46797(9) 0.62489(7) 0.06473(7) 0.0176(2) Uani 1 1 d . . .
F72 F 0.57945(10) 0.66094(8) -0.11327(7) 0.0262(3) Uani 1 1 d . . .
F73 F 0.70553(10) 0.78074(9) -0.14956(7) 0.0272(3) Uani 1 1 d . . .
F74 F 0.70904(9) 0.86874(8) -0.00129(8) 0.0231(2) Uani 1 1 d . . .
F75 F 0.59554(9) 0.83877(8) 0.17678(7) 0.0185(2) Uani 1 1 d . . .
F91 F 0.67963(9) 0.66176(8) 0.22050(8) 0.0251(2) Uani 1 1 d . . .
F92 F 0.82820(10) 0.49125(10) 0.20435(10) 0.0394(3) Uani 1 1 d . . .
F94 F 0.55290(12) 0.35255(8) 0.22246(10) 0.0351(3) Uani 1 1 d . . .
F95 F 0.40508(9) 0.51956(7) 0.23482(8) 0.0217(2) Uani 1 1 d . . .
Al1 Al 0.23413(4) 0.74325(3) 0.22301(3) 0.00993(10) 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
C30 C31 1.383(2) . ?
C30 C35 1.396(2) . ?
C30 C1 1.543(2) . ?
C31 F31 1.341(2) . ?
C31 C32 1.389(3) . ?
C32 F32 1.338(2) . ?
C32 C33 1.366(3) . ?
C33 F33 1.339(2) . ?
C33 C34 1.373(3) . ?
C34 F34 1.338(2) . ?
C34 C35 1.376(3) . ?
C35 F35 1.339(2) . ?
C80 C85 1.387(2) . ?
C80 C81 1.393(3) . ?
C80 C3 1.546(2) . ?
C81 F81 1.345(2) . ?
C81 C82 1.378(2) . ?
C82 F82 1.332(2) . ?
C82 C83 1.383(3) . ?
C83 F83 1.335(2) . ?
C83 C84 1.363(3) . ?
C84 F84 1.339(2) . ?
C84 C85 1.386(3) . ?
C85 F85 1.345(2) . ?
C93 F93 1.333(2) . ?
C93 C92 1.373(3) . ?
C93 C94 1.376(3) . ?
C1 O1 1.3952(19) . ?
C1 C10 1.546(2) . ?
C1 C20 1.551(2) . ?
C2 O2 1.3924(19) . ?
C2 C50 1.539(2) . ?
C2 C60 1.549(2) . ?
C2 C40 1.549(2) . ?
C3 O3 1.3902(19) . ?
C3 C90 1.547(2) . ?
C3 C70 1.557(2) . ?
C10 C11 1.385(2) . ?
C10 C15 1.390(2) . ?
C11 F11 1.3709(19) . ?
C11 C12 1.378(2) . ?
C12 F12 1.334(2) . ?
C12 C13 1.380(3) . ?
C13 F13 1.333(2) . ?
C13 C14 1.376(3) . ?
C14 F14 1.329(2) . ?
C14 C15 1.378(2) . ?
C15 F15 1.341(2) . ?
C20 C21 1.386(2) . ?
C20 C25 1.392(2) . ?
C21 F21 1.340(2) . ?
C21 C22 1.383(3) . ?
C22 F22 1.333(2) . ?
C22 C23 1.374(3) . ?
C23 F23 1.331(2) . ?
C23 C24 1.370(3) . ?
C24 F24 1.340(2) . ?
C24 C25 1.378(3) . ?
C25 F25 1.342(2) . ?
C40 C41 1.382(2) . ?
C40 C45 1.391(2) . ?
C41 F41 1.3766(18) . ?
C41 C42 1.378(2) . ?
C42 F42 1.3321(19) . ?
C42 C43 1.376(2) . ?
C43 F43 1.330(2) . ?
C43 C44 1.377(3) . ?
C44 F44 1.3335(19) . ?
C44 C45 1.376(2) . ?
C45 F45 1.3415(19) . ?
C50 C51 1.389(2) . ?
C50 C55 1.397(2) . ?
C51 F51 1.3393(19) . ?
C51 C52 1.385(2) . ?
C52 F52 1.337(2) . ?
C52 C53 1.365(3) . ?
C53 F53 1.3323(19) . ?
C53 C54 1.381(3) . ?
C54 F54 1.336(2) . ?
C54 C55 1.376(2) . ?
C55 F55 1.3418(19) . ?
C60 C61 1.389(2) . ?
C60 C65 1.391(2) . ?
C61 F61 1.341(2) . ?
C61 C62 1.384(2) . ?
C62 F62 1.333(2) . ?
C62 C63 1.372(3) . ?
C63 F63 1.334(2) . ?
C63 C64 1.376(3) . ?
C64 F64 1.339(2) . ?
C64 C65 1.379(2) . ?
C65 F65 1.3441(19) . ?
C70 C75 1.391(2) . ?
C70 C71 1.395(2) . ?
C71 F71 1.344(2) . ?
C71 C72 1.381(2) . ?
C72 F72 1.337(2) . ?
C72 C73 1.373(3) . ?
C73 F73 1.335(2) . ?
C73 C74 1.377(3) . ?
C74 F74 1.339(2) . ?
C74 C75 1.381(2) . ?
C75 F75 1.3385(19) . ?
C90 C95 1.390(3) . ?
C90 C91 1.391(2) . ?
C91 F91 1.343(2) . ?
C91 C92 1.373(3) . ?
C92 F92 1.338(2) . ?
C94 F94 1.336(2) . ?
C94 C95 1.388(3) . ?
C95 F95 1.342(2) . ?
O1 Al1 1.7005(12) . ?
O2 Al1 1.6970(12) . ?
O3 Al1 1.6807(12) . ?
F11 Al1 2.1529(11) . ?
F41 Al1 2.0832(11) . ?

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
C31 C30 C35 115.44(16) . . ?
C31 C30 C1 126.07(16) . . ?
C35 C30 C1 118.42(15) . . ?
F31 C31 C30 122.02(16) . . ?
F31 C31 C32 115.51(16) . . ?
C30 C31 C32 122.46(18) . . ?
F32 C32 C33 120.43(17) . . ?
F32 C32 C31 119.52(18) . . ?
C33 C32 C31 120.03(18) . . ?
F33 C33 C32 120.27(19) . . ?
F33 C33 C34 120.27(19) . . ?
C32 C33 C34 119.45(17) . . ?
F34 C34 C33 120.12(17) . . ?
F34 C34 C35 120.03(18) . . ?
C33 C34 C35 119.84(18) . . ?
F35 C35 C34 117.17(16) . . ?
F35 C35 C30 120.02(15) . . ?
C34 C35 C30 122.76(18) . . ?
C85 C80 C81 114.98(16) . . ?
C85 C80 C3 125.01(16) . . ?
C81 C80 C3 119.33(15) . . ?
F81 C81 C82 116.70(16) . . ?
F81 C81 C80 120.04(15) . . ?
C82 C81 C80 123.26(17) . . ?
F82 C82 C81 120.59(17) . . ?
F82 C82 C83 119.94(17) . . ?
C81 C82 C83 119.46(18) . . ?
F83 C83 C84 121.19(18) . . ?
F83 C83 C82 119.52(19) . . ?
C84 C83 C82 119.28(17) . . ?
F84 C84 C83 120.78(17) . . ?
F84 C84 C85 118.99(19) . . ?
C83 C84 C85 120.18(17) . . ?
F85 C85 C84 115.15(16) . . ?
F85 C85 C80 122.06(16) . . ?
C84 C85 C80 122.77(18) . . ?
F93 C93 C92 120.51(19) . . ?
F93 C93 C94 120.3(2) . . ?
C92 C93 C94 119.17(17) . . ?
O1 C1 C30 108.37(13) . . ?
O1 C1 C10 108.73(13) . . ?
C30 C1 C10 112.72(13) . . ?
O1 C1 C20 105.34(13) . . ?
C30 C1 C20 113.25(13) . . ?
C10 C1 C20 108.10(13) . . ?
O2 C2 C50 107.69(12) . . ?
O2 C2 C60 106.53(12) . . ?
C50 C2 C60 113.21(13) . . ?
O2 C2 C40 110.19(12) . . ?
C50 C2 C40 112.68(13) . . ?
C60 C2 C40 106.38(13) . . ?
O3 C3 C80 104.37(13) . . ?
O3 C3 C90 110.60(13) . . ?
C80 C3 C90 112.52(13) . . ?
O3 C3 C70 111.40(13) . . ?
C80 C3 C70 114.56(13) . . ?
C90 C3 C70 103.58(13) . . ?
C11 C10 C15 114.99(15) . . ?
C11 C10 C1 122.60(15) . . ?
C15 C10 C1 122.30(15) . . ?
F11 C11 C12 114.93(15) . . ?
F11 C11 C10 121.59(15) . . ?
C12 C11 C10 123.47(16) . . ?
F12 C12 C11 120.14(16) . . ?
F12 C12 C13 120.64(16) . . ?
C11 C12 C13 119.22(16) . . ?
F13 C13 C14 120.45(17) . . ?
F13 C13 C12 120.01(17) . . ?
C14 C13 C12 119.53(16) . . ?
F14 C14 C13 120.51(16) . . ?
F14 C14 C15 119.97(17) . . ?
C13 C14 C15 119.51(16) . . ?
F15 C15 C14 117.06(15) . . ?
F15 C15 C10 119.79(15) . . ?
C14 C15 C10 123.15(16) . . ?
C21 C20 C25 115.10(16) . . ?
C21 C20 C1 127.43(15) . . ?
C25 C20 C1 117.47(15) . . ?
F21 C21 C22 116.13(15) . . ?
F21 C21 C20 121.30(16) . . ?
C22 C21 C20 122.56(17) . . ?
F22 C22 C23 120.15(17) . . ?
F22 C22 C21 119.66(17) . . ?
C23 C22 C21 120.19(17) . . ?
F23 C23 C24 120.21(18) . . ?
F23 C23 C22 120.71(18) . . ?
C24 C23 C22 119.07(17) . . ?
F24 C24 C23 120.04(17) . . ?
F24 C24 C25 120.11(17) . . ?
C23 C24 C25 119.85(17) . . ?
F25 C25 C24 116.73(16) . . ?
F25 C25 C20 120.08(15) . . ?
C24 C25 C20 123.16(17) . . ?
C41 C40 C45 114.35(15) . . ?
C41 C40 C2 123.99(14) . . ?
C45 C40 C2 121.47(14) . . ?
F41 C41 C42 113.72(14) . . ?
F41 C41 C40 122.19(14) . . ?
C42 C41 C40 124.09(15) . . ?
F42 C42 C43 120.49(15) . . ?
F42 C42 C41 120.39(15) . . ?
C43 C42 C41 119.12(16) . . ?
F43 C43 C42 120.10(16) . . ?
F43 C43 C44 120.62(16) . . ?
C42 C43 C44 119.29(16) . . ?
F44 C44 C45 120.50(16) . . ?
F44 C44 C43 119.86(15) . . ?
C45 C44 C43 119.64(15) . . ?
F45 C45 C44 117.37(14) . . ?
F45 C45 C40 119.19(15) . . ?
C44 C45 C40 123.43(15) . . ?
C51 C50 C55 115.21(15) . . ?
C51 C50 C2 126.63(15) . . ?
C55 C50 C2 118.10(14) . . ?
F51 C51 C52 115.42(15) . . ?
F51 C51 C50 122.09(15) . . ?
C52 C51 C50 122.49(16) . . ?
F52 C52 C53 120.53(15) . . ?
F52 C52 C51 119.06(16) . . ?
C53 C52 C51 120.39(16) . . ?
F53 C53 C52 120.64(16) . . ?
F53 C53 C54 120.20(16) . . ?
C52 C53 C54 119.16(16) . . ?
F54 C54 C55 120.64(16) . . ?
F54 C54 C53 119.58(16) . . ?
C55 C54 C53 119.78(16) . . ?
F55 C55 C54 117.03(15) . . ?
F55 C55 C50 119.96(15) . . ?
C54 C55 C50 122.95(16) . . ?
C61 C60 C65 115.38(15) . . ?
C61 C60 C2 127.11(15) . . ?
C65 C60 C2 117.41(14) . . ?
F61 C61 C62 115.72(15) . . ?
F61 C61 C60 121.78(15) . . ?
C62 C61 C60 122.45(16) . . ?
F62 C62 C63 120.15(16) . . ?
F62 C62 C61 119.70(17) . . ?
C63 C62 C61 120.10(16) . . ?
F63 C63 C62 120.58(17) . . ?
F63 C63 C64 119.99(17) . . ?
C62 C63 C64 119.40(16) . . ?
F64 C64 C63 120.05(16) . . ?
F64 C64 C65 120.40(16) . . ?
C63 C64 C65 119.51(17) . . ?
F65 C65 C64 116.43(15) . . ?
F65 C65 C60 120.38(14) . . ?
C64 C65 C60 123.13(16) . . ?
C75 C70 C71 115.04(15) . . ?
C75 C70 C3 126.76(15) . . ?
C71 C70 C3 117.91(15) . . ?
F71 C71 C72 116.55(15) . . ?
F71 C71 C70 120.21(15) . . ?
C72 C71 C70 123.20(16) . . ?
F72 C72 C73 120.13(16) . . ?
F72 C72 C71 120.06(16) . . ?
C73 C72 C71 119.73(16) . . ?
F73 C73 C72 120.75(16) . . ?
F73 C73 C74 120.17(17) . . ?
C72 C73 C74 119.06(16) . . ?
F74 C74 C73 119.67(16) . . ?
F74 C74 C75 119.95(16) . . ?
C73 C74 C75 120.38(16) . . ?
F75 C75 C74 115.63(15) . . ?
F75 C75 C70 121.79(15) . . ?
C74 C75 C70 122.57(16) . . ?
C95 C90 C91 115.29(16) . . ?
C95 C90 C3 125.98(15) . . ?
C91 C90 C3 118.68(16) . . ?
F91 C91 C92 117.26(17) . . ?
F91 C91 C90 119.01(16) . . ?
C92 C91 C90 123.67(19) . . ?
F92 C92 C91 119.8(2) . . ?
F92 C92 C93 120.63(18) . . ?
C91 C92 C93 119.52(18) . . ?
F94 C94 C93 119.95(17) . . ?
F94 C94 C95 119.59(18) . . ?
C93 C94 C95 120.46(19) . . ?
F95 C95 C94 115.33(17) . . ?
F95 C95 C90 122.77(15) . . ?
C94 C95 C90 121.90(17) . . ?
C1 O1 Al1 136.44(10) . . ?
C2 O2 Al1 136.55(10) . . ?
C3 O3 Al1 149.46(11) . . ?
C11 F11 Al1 125.73(9) . . ?
C41 F41 Al1 126.06(9) . . ?
O3 Al1 O2 118.46(6) . . ?
O3 Al1 O1 116.54(6) . . ?
O2 Al1 O1 125.00(6) . . ?
O3 Al1 F41 101.34(5) . . ?
O2 Al1 F41 85.19(5) . . ?
O1 Al1 F41 84.39(5) . . ?
O3 Al1 F11 97.16(5) . . ?
O2 Al1 F11 90.65(5) . . ?
O1 Al1 F11 82.65(5) . . ?
F41 Al1 F11 160.76(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.10
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1818685'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H8 Al F46 O4 Tl'
_chemical_formula_weight         1910.02

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8874(3)
_cell_length_b                   13.3620(4)
_cell_length_c                   19.1533(5)
_cell_angle_alpha                81.2440(10)
_cell_angle_beta                 86.3460(10)
_cell_angle_gamma                65.3350(10)
_cell_volume                     2962.38(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9461
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      29.31

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1828
_exptl_absorpt_coefficient_mu    2.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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 Venture D8 CMOS'
_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            214376
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         30.05
_reflns_number_total             17307
_reflns_number_gt                14643
_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-2013 (Sheldrick 2013)'
_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)+(0.0441P)²+13.0730P] 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         17307
_refine_ls_number_parameters     1018
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.016
_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
C1 C 0.6085(3) 0.7746(2) 0.40334(15) 0.0102(5) Uani 1 1 d . . .
C2 C 0.8053(2) 0.4365(2) 0.27352(15) 0.0088(5) Uani 1 1 d . . .
C3 C 0.6022(3) 0.8364(3) 0.14082(16) 0.0167(6) Uani 1 1 d . . .
C4 C 1.0414(4) 0.6948(4) 0.1354(2) 0.0347(9) Uani 1 1 d . . .
H4A H 1.0260 0.6335 0.1629 0.042 Uiso 1 1 calc R . .
H4B H 0.9840 0.7330 0.0973 0.042 Uiso 1 1 calc R . .
C5 C 1.1646(5) 0.6543(5) 0.1067(3) 0.0444(11) Uani 1 1 d . . .
H5A H 1.2180 0.5935 0.1404 0.053 Uiso 1 1 calc R . .
H5B H 1.1696 0.6269 0.0608 0.053 Uiso 1 1 calc R . .
C6 C 1.1925(5) 0.7551(5) 0.0978(3) 0.0503(13) Uani 1 1 d . . .
H6A H 1.2759 0.7332 0.0938 0.060 Uiso 1 1 calc R . .
H6B H 1.1544 0.8079 0.0556 0.060 Uiso 1 1 calc R . .
C7 C 1.1478(6) 0.8027(5) 0.1621(3) 0.0498(14) Uani 1 1 d . . .
H7A H 1.1244 0.8842 0.1538 0.060 Uiso 1 1 calc R . .
H7B H 1.2064 0.7698 0.1998 0.060 Uiso 1 1 calc R . .
C10 C 0.6669(3) 0.7146(3) 0.47632(15) 0.0119(5) Uani 1 1 d . . .
C11 C 0.6923(3) 0.7622(3) 0.52863(16) 0.0144(6) Uani 1 1 d . . .
C12 C 0.7536(3) 0.6997(3) 0.58895(16) 0.0169(6) Uani 1 1 d . . .
C13 C 0.7906(3) 0.5860(3) 0.59864(17) 0.0187(6) Uani 1 1 d . . .
C14 C 0.7625(3) 0.5362(3) 0.54964(17) 0.0163(6) Uani 1 1 d . . .
C15 C 0.7000(3) 0.6002(3) 0.49019(16) 0.0134(6) Uani 1 1 d . . .
C20 C 0.4862(3) 0.7795(2) 0.40989(15) 0.0109(5) Uani 1 1 d . . .
C21 C 0.4108(3) 0.8367(3) 0.46014(16) 0.0125(5) Uani 1 1 d . . .
C22 C 0.3009(3) 0.8455(3) 0.46885(16) 0.0147(6) Uani 1 1 d . . .
C23 C 0.2611(3) 0.7949(3) 0.42558(18) 0.0158(6) Uani 1 1 d . . .
C24 C 0.3338(3) 0.7349(3) 0.37661(17) 0.0153(6) Uani 1 1 d . . .
C25 C 0.4450(3) 0.7253(2) 0.36989(15) 0.0122(5) Uani 1 1 d . . .
C30 C 0.6107(3) 0.8909(2) 0.38400(15) 0.0117(5) Uani 1 1 d . . .
C31 C 0.5210(3) 0.9900(3) 0.35885(16) 0.0132(6) Uani 1 1 d . . .
C32 C 0.5377(3) 1.0861(3) 0.33548(17) 0.0173(6) Uani 1 1 d . . .
C33 C 0.6442(3) 1.0852(3) 0.33566(18) 0.0190(7) Uani 1 1 d . . .
C34 C 0.7354(3) 0.9882(3) 0.35986(17) 0.0175(6) Uani 1 1 d . . .
C35 C 0.7176(3) 0.8940(3) 0.38292(16) 0.0141(6) Uani 1 1 d . . .
C40 C 0.8826(2) 0.3630(2) 0.33675(15) 0.0105(5) Uani 1 1 d . . .
C41 C 0.9202(2) 0.4010(3) 0.38941(16) 0.0119(5) Uani 1 1 d . . .
C42 C 0.9833(3) 0.3299(3) 0.44645(17) 0.0154(6) Uani 1 1 d . . .
C43 C 1.0152(3) 0.2167(3) 0.45148(18) 0.0177(6) Uani 1 1 d . . .
C44 C 0.9834(3) 0.1752(3) 0.39923(18) 0.0174(6) Uani 1 1 d . . .
C45 C 0.9180(3) 0.2475(3) 0.34383(17) 0.0141(6) Uani 1 1 d . . .
C50 C 0.8771(3) 0.3933(2) 0.20714(15) 0.0119(5) Uani 1 1 d . . .
C51 C 0.9717(3) 0.4184(3) 0.19215(17) 0.0158(6) Uani 1 1 d . . .
C52 C 1.0408(3) 0.3893(3) 0.1337(2) 0.0228(7) Uani 1 1 d . . .
C53 C 1.0191(4) 0.3288(3) 0.08906(19) 0.0276(8) Uani 1 1 d . . .
C54 C 0.9302(4) 0.2983(3) 0.10305(19) 0.0252(8) Uani 1 1 d . . .
C55 C 0.8600(3) 0.3303(3) 0.16145(17) 0.0168(6) Uani 1 1 d . . .
C60 C 0.6880(2) 0.4299(2) 0.27896(15) 0.0100(5) Uani 1 1 d . . .
C61 C 0.6122(3) 0.4825(3) 0.22230(16) 0.0125(5) Uani 1 1 d . . .
C62 C 0.5010(3) 0.4942(3) 0.22360(17) 0.0156(6) Uani 1 1 d . . .
C63 C 0.4589(3) 0.4531(3) 0.28396(18) 0.0171(6) Uani 1 1 d . . .
C64 C 0.5293(3) 0.4022(3) 0.34140(17) 0.0157(6) Uani 1 1 d . . .
C65 C 0.6412(3) 0.3921(2) 0.33896(16) 0.0118(5) Uani 1 1 d . . .
C70 C 0.4847(3) 0.9275(3) 0.15855(17) 0.0195(7) Uani 1 1 d . . .
C71 C 0.4528(4) 1.0420(3) 0.14711(19) 0.0262(8) Uani 1 1 d . . .
C72 C 0.3509(4) 1.1175(3) 0.1716(2) 0.0334(10) Uani 1 1 d . . .
C73 C 0.2762(4) 1.0812(4) 0.2084(2) 0.0349(10) Uani 1 1 d . . .
C74 C 0.3025(3) 0.9691(4) 0.2197(2) 0.0323(9) Uani 1 1 d . . .
C75 C 0.4036(3) 0.8951(3) 0.19417(19) 0.0248(7) Uani 1 1 d . . .
C80 C 0.5948(3) 0.7680(3) 0.08468(17) 0.0179(6) Uani 1 1 d . . .
C81 C 0.4993(3) 0.7869(3) 0.04628(18) 0.0214(7) Uani 1 1 d . . .
C82 C 0.5001(4) 0.7182(3) -0.0017(2) 0.0291(8) Uani 1 1 d . . .
C83 C 0.6001(4) 0.6282(3) -0.0129(2) 0.0330(9) Uani 1 1 d . . .
C84 C 0.6972(4) 0.6079(3) 0.02292(19) 0.0273(8) Uani 1 1 d . . .
C85 C 0.6936(3) 0.6765(3) 0.07067(18) 0.0215(7) Uani 1 1 d . . .
C90 C 0.6877(3) 0.8887(3) 0.11440(16) 0.0164(6) Uani 1 1 d . . .
C91 C 0.7251(3) 0.9032(3) 0.04530(17) 0.0171(6) Uani 1 1 d . . .
C92 C 0.8050(3) 0.9462(3) 0.02722(18) 0.0211(7) Uani 1 1 d . . .
C93 C 0.8497(4) 0.9800(3) 0.0777(2) 0.0269(8) Uani 1 1 d . . .
C94 C 0.8112(4) 0.9717(3) 0.1465(2) 0.0279(8) Uani 1 1 d . . .
C95 C 0.7321(4) 0.9284(3) 0.16311(18) 0.0229(7) Uani 1 1 d . . .
Al1 Al 0.73198(7) 0.68577(7) 0.27138(4) 0.00761(15) Uani 1 1 d . . .
F1 F 0.84935(18) 0.71629(17) 0.26383(11) 0.0207(4) Uani 1 1 d . . .
F11 F 0.66091(18) 0.87216(17) 0.52340(10) 0.0183(4) Uani 1 1 d . . .
F12 F 0.77935(18) 0.7495(2) 0.63636(11) 0.0236(4) Uani 1 1 d . . .
F13 F 0.85305(18) 0.5241(2) 0.65554(11) 0.0261(5) Uani 1 1 d . . .
F14 F 0.79365(18) 0.42594(17) 0.55992(11) 0.0227(4) Uani 1 1 d . . .
F15 F 0.67108(17) 0.54603(16) 0.44700(10) 0.0159(4) Uani 1 1 d . . .
F21 F 0.44520(17) 0.88986(16) 0.50160(10) 0.0162(4) Uani 1 1 d . . .
F22 F 0.23217(17) 0.90259(18) 0.51749(11) 0.0207(4) Uani 1 1 d . . .
F23 F 0.15330(17) 0.80463(18) 0.43154(12) 0.0225(4) Uani 1 1 d . . .
F24 F 0.29649(18) 0.68473(17) 0.33446(11) 0.0203(4) Uani 1 1 d . . .
F25 F 0.50900(17) 0.66048(16) 0.32268(10) 0.0164(4) Uani 1 1 d . . .
F31 F 0.41426(16) 0.99847(16) 0.35394(10) 0.0165(4) Uani 1 1 d . . .
F32 F 0.44830(19) 1.17958(16) 0.31069(12) 0.0249(5) Uani 1 1 d . . .
F33 F 0.6603(2) 1.17665(18) 0.31085(13) 0.0289(5) Uani 1 1 d . . .
F34 F 0.84118(19) 0.98420(19) 0.35802(11) 0.0229(4) Uani 1 1 d . . .
F35 F 0.81038(17) 0.80079(17) 0.40357(10) 0.0170(4) Uani 1 1 d . . .
F41 F 0.89590(16) 0.50886(15) 0.38904(10) 0.0158(4) Uani 1 1 d . . .
F42 F 1.01505(17) 0.37041(18) 0.49718(11) 0.0205(4) Uani 1 1 d . . .
F43 F 1.0769(2) 0.14761(19) 0.50619(12) 0.0282(5) Uani 1 1 d . . .
F44 F 1.0143(2) 0.06546(17) 0.40320(13) 0.0278(5) Uani 1 1 d . . .
F45 F 0.88274(18) 0.20397(16) 0.29654(11) 0.0189(4) Uani 1 1 d . . .
F51 F 1.00201(17) 0.47150(17) 0.23550(11) 0.0196(4) Uani 1 1 d . . .
F52 F 1.1286(2) 0.4182(2) 0.12162(14) 0.0328(5) Uani 1 1 d . . .
F53 F 1.0849(3) 0.3001(2) 0.03192(14) 0.0430(7) Uani 1 1 d . . .
F54 F 0.9077(3) 0.2398(2) 0.06011(13) 0.0381(6) Uani 1 1 d . . .
F55 F 0.77452(19) 0.29729(17) 0.17096(11) 0.0214(4) Uani 1 1 d . . .
F61 F 0.64815(17) 0.52401(16) 0.16239(10) 0.0167(4) Uani 1 1 d . . .
F62 F 0.43360(18) 0.54627(19) 0.16724(11) 0.0245(4) Uani 1 1 d . . .
F63 F 0.35110(18) 0.4636(2) 0.28579(12) 0.0265(5) Uani 1 1 d . . .
F64 F 0.49097(19) 0.36023(19) 0.40020(11) 0.0249(5) Uani 1 1 d . . .
F65 F 0.70087(17) 0.34105(16) 0.39869(10) 0.0169(4) Uani 1 1 d . . .
F71 F 0.5184(2) 1.08746(18) 0.11062(13) 0.0347(6) Uani 1 1 d . . .
F72 F 0.3270(3) 1.2260(2) 0.15905(16) 0.0498(8) Uani 1 1 d . . .
F73 F 0.1785(2) 1.1532(3) 0.23325(16) 0.0510(8) Uani 1 1 d . . .
F74 F 0.2293(2) 0.9325(3) 0.25480(15) 0.0424(7) Uani 1 1 d . . .
F75 F 0.4205(2) 0.78759(19) 0.20230(13) 0.0286(5) Uani 1 1 d . . .
F81 F 0.3997(2) 0.87534(19) 0.05202(12) 0.0265(5) Uani 1 1 d . . .
F82 F 0.4052(3) 0.7409(2) -0.03679(14) 0.0410(6) Uani 1 1 d . . .
F83 F 0.6020(3) 0.5612(2) -0.05862(15) 0.0493(8) Uani 1 1 d . . .
F84 F 0.7944(3) 0.51963(19) 0.01346(13) 0.0380(6) Uani 1 1 d . . .
F85 F 0.79198(19) 0.65225(18) 0.10365(12) 0.0258(5) Uani 1 1 d . . .
F91 F 0.68261(19) 0.87842(18) -0.00871(10) 0.0219(4) Uani 1 1 d . . .
F92 F 0.8384(2) 0.9566(2) -0.04036(11) 0.0277(5) Uani 1 1 d . . .
F93 F 0.9284(3) 1.0200(2) 0.06123(15) 0.0396(6) Uani 1 1 d . . .
F94 F 0.8512(3) 1.0065(2) 0.19674(14) 0.0426(7) Uani 1 1 d . . .
F95 F 0.6902(2) 0.93111(19) 0.22932(11) 0.0308(5) Uani 1 1 d . . .
O1 O 0.6707(2) 0.71235(18) 0.35255(11) 0.0125(4) Uani 1 1 d . . .
O2 O 0.78385(19) 0.54649(17) 0.26987(12) 0.0123(4) Uani 1 1 d . . .
O3 O 0.6405(2) 0.7640(2) 0.20276(12) 0.0178(5) Uani 1 1 d . . .
O4 O 1.0466(3) 0.7764(3) 0.18284(19) 0.0427(8) Uani 1 1 d . . .
Tl1 Tl 1.014732(13) 0.732881(15) 0.315028(9) 0.03232(5) 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
C1 O1 1.368(3) . ?
C1 C20 1.548(4) . ?
C1 C30 1.553(4) . ?
C1 C10 1.566(4) . ?
C2 O2 1.368(3) . ?
C2 C60 1.546(4) . ?
C2 C40 1.549(4) . ?
C2 C50 1.560(4) . ?
C3 O3 1.383(4) . ?
C3 C80 1.544(5) . ?
C3 C70 1.553(5) . ?
C3 C90 1.557(5) . ?
C4 C5 1.542(7) . ?
C4 O4 1.546(6) . ?
C5 C6 1.517(8) . ?
C6 C7 1.447(8) . ?
C7 O4 1.503(6) . ?
C10 C11 1.388(4) . ?
C10 C15 1.391(4) . ?
C11 F11 1.341(4) . ?
C11 C12 1.389(5) . ?
C12 F12 1.336(4) . ?
C12 C13 1.374(5) . ?
C13 F13 1.342(4) . ?
C13 C14 1.374(5) . ?
C14 F14 1.342(4) . ?
C14 C15 1.386(4) . ?
C15 F15 1.339(4) . ?
C20 C25 1.391(4) . ?
C20 C21 1.393(4) . ?
C21 F21 1.346(3) . ?
C21 C22 1.373(4) . ?
C22 F22 1.335(4) . ?
C22 C23 1.386(5) . ?
C23 F23 1.339(4) . ?
C23 C24 1.375(5) . ?
C24 F24 1.348(4) . ?
C24 C25 1.383(4) . ?
C25 F25 1.340(3) . ?
C30 C31 1.387(4) . ?
C30 C35 1.394(4) . ?
C31 F31 1.340(4) . ?
C31 C32 1.392(4) . ?
C32 F32 1.342(4) . ?
C32 C33 1.368(5) . ?
C33 F33 1.336(4) . ?
C33 C34 1.375(5) . ?
C34 F34 1.341(4) . ?
C34 C35 1.375(5) . ?
C35 F35 1.343(4) . ?
C40 C41 1.391(4) . ?
C40 C45 1.401(4) . ?
C41 F41 1.340(4) . ?
C41 C42 1.383(4) . ?
C42 F42 1.342(4) . ?
C42 C43 1.380(5) . ?
C43 F43 1.335(4) . ?
C43 C44 1.374(5) . ?
C44 F44 1.341(4) . ?
C44 C45 1.375(4) . ?
C45 F45 1.341(4) . ?
C50 C55 1.389(4) . ?
C50 C51 1.395(5) . ?
C51 F51 1.341(4) . ?
C51 C52 1.384(5) . ?
C52 F52 1.337(4) . ?
C52 C53 1.375(6) . ?
C53 F53 1.343(4) . ?
C53 C54 1.367(6) . ?
C54 F54 1.337(4) . ?
C54 C55 1.395(5) . ?
C55 F55 1.340(4) . ?
C60 C65 1.389(4) . ?
C60 C61 1.399(4) . ?
C61 F61 1.339(3) . ?
C61 C62 1.373(4) . ?
C62 F62 1.338(4) . ?
C62 C63 1.382(5) . ?
C63 F63 1.335(4) . ?
C63 C64 1.372(5) . ?
C64 F64 1.340(4) . ?
C64 C65 1.389(4) . ?
C65 F65 1.343(3) . ?
C70 C71 1.393(5) . ?
C70 C75 1.394(5) . ?
C71 F71 1.341(5) . ?
C71 C72 1.386(6) . ?
C72 F72 1.336(5) . ?
C72 C73 1.364(7) . ?
C73 F73 1.337(5) . ?
C73 C74 1.375(7) . ?
C74 F74 1.337(5) . ?
C74 C75 1.380(5) . ?
C75 F75 1.345(5) . ?
C80 C81 1.385(5) . ?
C80 C85 1.395(5) . ?
C81 F81 1.346(4) . ?
C81 C82 1.390(5) . ?
C82 F82 1.331(5) . ?
C82 C83 1.380(6) . ?
C83 F83 1.337(5) . ?
C83 C84 1.371(7) . ?
C84 F84 1.340(5) . ?
C84 C85 1.376(5) . ?
C85 F85 1.345(5) . ?
C90 C91 1.393(4) . ?
C90 C95 1.397(5) . ?
C91 F91 1.344(4) . ?
C91 C92 1.379(5) . ?
C92 F92 1.343(4) . ?
C92 C93 1.374(5) . ?
C93 F93 1.332(5) . ?
C93 C94 1.383(6) . ?
C94 F94 1.343(4) . ?
C94 C95 1.368(6) . ?
C95 F95 1.346(4) . ?
Al1 O2 1.699(2) . ?
Al1 F1 1.716(2) . ?
Al1 O1 1.716(2) . ?
Al1 O3 1.720(2) . ?
F1 Tl1 2.506(2) . ?
O4 Tl1 2.556(4) . ?

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 C1 C20 111.9(2) . . ?
O1 C1 C30 106.5(2) . . ?
C20 C1 C30 113.2(2) . . ?
O1 C1 C10 107.7(2) . . ?
C20 C1 C10 105.6(2) . . ?
C30 C1 C10 111.8(2) . . ?
O2 C2 C60 106.7(2) . . ?
O2 C2 C40 112.9(2) . . ?
C60 C2 C40 110.8(2) . . ?
O2 C2 C50 107.5(2) . . ?
C60 C2 C50 114.8(2) . . ?
C40 C2 C50 104.3(2) . . ?
O3 C3 C80 107.4(3) . . ?
O3 C3 C70 106.1(2) . . ?
C80 C3 C70 113.3(3) . . ?
O3 C3 C90 110.8(3) . . ?
C80 C3 C90 108.5(3) . . ?
C70 C3 C90 110.7(3) . . ?
C5 C4 O4 98.5(4) . . ?
C6 C5 C4 105.3(4) . . ?
C7 C6 C5 102.7(4) . . ?
C6 C7 O4 106.3(4) . . ?
C11 C10 C15 115.7(3) . . ?
C11 C10 C1 127.3(3) . . ?
C15 C10 C1 117.0(3) . . ?
F11 C11 C10 121.9(3) . . ?
F11 C11 C12 115.5(3) . . ?
C10 C11 C12 122.6(3) . . ?
F12 C12 C13 120.1(3) . . ?
F12 C12 C11 120.1(3) . . ?
C13 C12 C11 119.7(3) . . ?
F13 C13 C14 120.2(3) . . ?
F13 C13 C12 120.5(3) . . ?
C14 C13 C12 119.3(3) . . ?
F14 C14 C13 120.1(3) . . ?
F14 C14 C15 119.9(3) . . ?
C13 C14 C15 120.1(3) . . ?
F15 C15 C14 116.3(3) . . ?
F15 C15 C10 121.4(3) . . ?
C14 C15 C10 122.3(3) . . ?
C25 C20 C21 115.4(3) . . ?
C25 C20 C1 124.1(3) . . ?
C21 C20 C1 120.5(3) . . ?
F21 C21 C22 117.2(3) . . ?
F21 C21 C20 118.8(3) . . ?
C22 C21 C20 123.9(3) . . ?
F22 C22 C21 121.1(3) . . ?
F22 C22 C23 119.9(3) . . ?
C21 C22 C23 118.9(3) . . ?
F23 C23 C24 120.7(3) . . ?
F23 C23 C22 120.3(3) . . ?
C24 C23 C22 119.0(3) . . ?
F24 C24 C23 119.6(3) . . ?
F24 C24 C25 119.4(3) . . ?
C23 C24 C25 120.9(3) . . ?
F25 C25 C24 115.3(3) . . ?
F25 C25 C20 123.0(3) . . ?
C24 C25 C20 121.6(3) . . ?
C31 C30 C35 115.6(3) . . ?
C31 C30 C1 127.4(3) . . ?
C35 C30 C1 116.5(3) . . ?
F31 C31 C30 122.3(3) . . ?
F31 C31 C32 116.2(3) . . ?
C30 C31 C32 121.5(3) . . ?
F32 C32 C33 119.9(3) . . ?
F32 C32 C31 119.2(3) . . ?
C33 C32 C31 120.8(3) . . ?
F33 C33 C32 120.5(3) . . ?
F33 C33 C34 120.1(3) . . ?
C32 C33 C34 119.3(3) . . ?
F34 C34 C33 120.4(3) . . ?
F34 C34 C35 120.3(3) . . ?
C33 C34 C35 119.2(3) . . ?
F35 C35 C34 116.6(3) . . ?
F35 C35 C30 119.8(3) . . ?
C34 C35 C30 123.5(3) . . ?
C41 C40 C45 115.3(3) . . ?
C41 C40 C2 125.8(3) . . ?
C45 C40 C2 118.8(3) . . ?
F41 C41 C42 115.6(3) . . ?
F41 C41 C40 122.4(3) . . ?
C42 C41 C40 122.0(3) . . ?
F42 C42 C43 119.4(3) . . ?
F42 C42 C41 120.1(3) . . ?
C43 C42 C41 120.5(3) . . ?
F43 C43 C44 119.9(3) . . ?
F43 C43 C42 120.7(3) . . ?
C44 C43 C42 119.4(3) . . ?
F44 C44 C43 120.1(3) . . ?
F44 C44 C45 120.6(3) . . ?
C43 C44 C45 119.3(3) . . ?
F45 C45 C44 117.2(3) . . ?
F45 C45 C40 119.3(3) . . ?
C44 C45 C40 123.4(3) . . ?
C55 C50 C51 115.4(3) . . ?
C55 C50 C2 127.8(3) . . ?
C51 C50 C2 116.8(3) . . ?
F51 C51 C52 115.8(3) . . ?
F51 C51 C50 120.9(3) . . ?
C52 C51 C50 123.3(3) . . ?
F52 C52 C53 120.7(3) . . ?
F52 C52 C51 120.2(4) . . ?
C53 C52 C51 119.1(3) . . ?
F53 C53 C54 120.2(4) . . ?
F53 C53 C52 120.1(4) . . ?
C54 C53 C52 119.8(3) . . ?
F54 C54 C53 120.5(3) . . ?
F54 C54 C55 119.1(4) . . ?
C53 C54 C55 120.3(3) . . ?
F55 C55 C50 121.7(3) . . ?
F55 C55 C54 116.4(3) . . ?
C50 C55 C54 122.0(3) . . ?
C65 C60 C61 114.5(3) . . ?
C65 C60 C2 126.6(3) . . ?
C61 C60 C2 118.1(3) . . ?
F61 C61 C62 116.7(3) . . ?
F61 C61 C60 119.3(3) . . ?
C62 C61 C60 124.0(3) . . ?
F62 C62 C61 120.3(3) . . ?
F62 C62 C63 120.2(3) . . ?
C61 C62 C63 119.4(3) . . ?
F63 C63 C64 121.1(3) . . ?
F63 C63 C62 120.0(3) . . ?
C64 C63 C62 118.9(3) . . ?
F64 C64 C63 120.0(3) . . ?
F64 C64 C65 119.4(3) . . ?
C63 C64 C65 120.6(3) . . ?
F65 C65 C64 114.6(3) . . ?
F65 C65 C60 122.8(3) . . ?
C64 C65 C60 122.6(3) . . ?
C71 C70 C75 114.5(3) . . ?
C71 C70 C3 126.5(3) . . ?
C75 C70 C3 118.9(3) . . ?
F71 C71 C72 114.9(4) . . ?
F71 C71 C70 122.1(3) . . ?
C72 C71 C70 123.0(4) . . ?
F72 C72 C73 120.4(4) . . ?
F72 C72 C71 119.4(4) . . ?
C73 C72 C71 120.2(4) . . ?
F73 C73 C72 120.7(4) . . ?
F73 C73 C74 120.3(5) . . ?
C72 C73 C74 119.1(4) . . ?
F74 C74 C73 119.6(4) . . ?
F74 C74 C75 120.3(4) . . ?
C73 C74 C75 120.0(4) . . ?
F75 C75 C74 117.1(4) . . ?
F75 C75 C70 119.7(3) . . ?
C74 C75 C70 123.1(4) . . ?
C81 C80 C85 115.4(3) . . ?
C81 C80 C3 127.0(3) . . ?
C85 C80 C3 117.6(3) . . ?
F81 C81 C80 121.7(3) . . ?
F81 C81 C82 115.5(3) . . ?
C80 C81 C82 122.8(4) . . ?
F82 C82 C83 120.9(4) . . ?
F82 C82 C81 119.8(4) . . ?
C83 C82 C81 119.3(4) . . ?
F83 C83 C84 120.3(4) . . ?
F83 C83 C82 119.9(4) . . ?
C84 C83 C82 119.8(4) . . ?
F84 C84 C83 120.4(4) . . ?
F84 C84 C85 119.9(4) . . ?
C83 C84 C85 119.6(4) . . ?
F85 C85 C84 116.6(3) . . ?
F85 C85 C80 120.3(3) . . ?
C84 C85 C80 123.1(4) . . ?
C91 C90 C95 114.4(3) . . ?
C91 C90 C3 126.9(3) . . ?
C95 C90 C3 118.8(3) . . ?
F91 C91 C92 115.5(3) . . ?
F91 C91 C90 121.6(3) . . ?
C92 C91 C90 122.8(3) . . ?
F92 C92 C93 119.8(3) . . ?
F92 C92 C91 119.7(3) . . ?
C93 C92 C91 120.5(3) . . ?
F93 C93 C92 121.1(4) . . ?
F93 C93 C94 120.2(4) . . ?
C92 C93 C94 118.7(4) . . ?
F94 C94 C95 120.2(4) . . ?
F94 C94 C93 120.1(4) . . ?
C95 C94 C93 119.7(3) . . ?
F95 C95 C94 117.3(3) . . ?
F95 C95 C90 118.7(3) . . ?
C94 C95 C90 123.8(3) . . ?
O2 Al1 F1 105.41(11) . . ?
O2 Al1 O1 107.89(11) . . ?
F1 Al1 O1 108.61(11) . . ?
O2 Al1 O3 113.70(12) . . ?
F1 Al1 O3 108.31(12) . . ?
O1 Al1 O3 112.59(12) . . ?
Al1 F1 Tl1 152.27(12) . . ?
C1 O1 Al1 157.5(2) . . ?
C2 O2 Al1 168.9(2) . . ?
C3 O3 Al1 158.2(2) . . ?
C7 O4 C4 109.3(4) . . ?
C7 O4 Tl1 116.8(3) . . ?
C4 O4 Tl1 116.5(2) . . ?
F1 Tl1 O4 78.83(10) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.010
_refine_diff_density_min         -3.358
_refine_diff_density_rms         0.131
####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1818686'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H17 Al Cl2 F46 O3'
_chemical_formula_weight         1961.79

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'
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'
O O 0.0106 0.0060 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8720(2)
_cell_length_b                   13.5786(3)
_cell_length_c                   22.6501(4)
_cell_angle_alpha                83.4410(10)
_cell_angle_beta                 84.2750(10)
_cell_angle_gamma                85.1470(10)
_cell_volume                     3599.41(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9716
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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 Venture D8 CMOS'
_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            244883
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         28.58
_reflns_number_total             18346
_reflns_number_gt                15680
_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-2013 (Sheldrick 2013)'
_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. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 152 35 ' '
_platon_squeeze_details          
;
;
_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)+(0.0333P)²+2.7840P] 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         18346
_refine_ls_number_parameters     1162
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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
C1 C 0.66476(13) 0.30798(11) 0.14883(7) 0.0113(3) Uani 1 1 d . . .
C2 C 0.65413(13) 0.30721(12) 0.37113(7) 0.0122(3) Uani 1 1 d . . .
C3 C 0.32564(13) 0.45849(11) 0.25652(7) 0.0113(3) Uani 1 1 d . . .
C4 C 0.04219(14) 0.83459(12) 0.22981(7) 0.0139(3) Uani 1 1 d . . .
C5 C 0.66916(19) 0.87720(15) 0.11242(9) 0.0291(4) Uani 1 1 d . . .
H5A H 0.7006 0.8079 0.1217 0.035 Uiso 1 1 calc R . .
H5B H 0.5868 0.8758 0.1090 0.035 Uiso 1 1 calc R . .
C10 C 0.78539(13) 0.25608(12) 0.13416(7) 0.0124(3) Uani 1 1 d . . .
C11 C 0.86086(14) 0.27855(12) 0.08421(7) 0.0151(3) Uani 1 1 d . . .
C12 C 0.96576(14) 0.22633(13) 0.07473(8) 0.0180(3) Uani 1 1 d . . .
C13 C 0.99854(14) 0.14859(13) 0.11509(8) 0.0191(4) Uani 1 1 d . . .
C14 C 0.92552(15) 0.12297(12) 0.16444(8) 0.0174(3) Uani 1 1 d . . .
C15 C 0.82111(14) 0.17489(12) 0.17308(7) 0.0137(3) Uani 1 1 d . . .
C20 C 0.58390(13) 0.23265(11) 0.13278(7) 0.0113(3) Uani 1 1 d . . .
C21 C 0.51186(14) 0.17897(12) 0.17403(7) 0.0131(3) Uani 1 1 d . . .
C22 C 0.44500(14) 0.11020(13) 0.15720(8) 0.0170(3) Uani 1 1 d . . .
C23 C 0.44900(14) 0.09077(13) 0.09888(8) 0.0175(3) Uani 1 1 d . . .
C24 C 0.52047(14) 0.14113(12) 0.05674(7) 0.0147(3) Uani 1 1 d . . .
C25 C 0.58567(13) 0.20990(12) 0.07404(7) 0.0125(3) Uani 1 1 d . . .
C30 C 0.64771(14) 0.41194(12) 0.11416(7) 0.0138(3) Uani 1 1 d . . .
C31 C 0.54982(15) 0.44958(13) 0.08865(7) 0.0163(3) Uani 1 1 d . . .
C32 C 0.53378(17) 0.54755(13) 0.06460(8) 0.0225(4) Uani 1 1 d . . .
C33 C 0.6169(2) 0.61145(13) 0.06512(8) 0.0276(4) Uani 1 1 d . . .
C34 C 0.71480(18) 0.57783(13) 0.09108(8) 0.0243(4) Uani 1 1 d . . .
C35 C 0.72778(15) 0.48078(13) 0.11606(7) 0.0181(3) Uani 1 1 d . . .
C40 C 0.77280(13) 0.26651(12) 0.34346(7) 0.0141(3) Uani 1 1 d . . .
C41 C 0.83350(14) 0.33064(13) 0.30211(7) 0.0154(3) Uani 1 1 d . . .
C42 C 0.93758(14) 0.30288(14) 0.27333(8) 0.0186(3) Uani 1 1 d . . .
C43 C 0.98706(14) 0.20860(14) 0.28666(8) 0.0207(4) Uani 1 1 d . . .
C44 C 0.93209(15) 0.14405(13) 0.32867(8) 0.0207(4) Uani 1 1 d . . .
C45 C 0.82782(14) 0.17335(13) 0.35681(8) 0.0164(3) Uani 1 1 d . . .
C50 C 0.58192(13) 0.22499(12) 0.40451(7) 0.0122(3) Uani 1 1 d . . .
C51 C 0.51736(14) 0.23178(12) 0.45870(7) 0.0151(3) Uani 1 1 d . . .
C52 C 0.44402(15) 0.16079(13) 0.48344(7) 0.0174(3) Uani 1 1 d . . .
C53 C 0.43038(14) 0.08099(13) 0.45329(8) 0.0172(3) Uani 1 1 d . . .
C54 C 0.49150(15) 0.07200(12) 0.39900(8) 0.0172(3) Uani 1 1 d . . .
C55 C 0.56441(14) 0.14308(12) 0.37565(7) 0.0152(3) Uani 1 1 d . . .
C60 C 0.68496(13) 0.38166(12) 0.41317(7) 0.0120(3) Uani 1 1 d . . .
C61 C 0.75155(14) 0.34928(12) 0.45992(7) 0.0134(3) Uani 1 1 d . . .
C62 C 0.79136(15) 0.41226(13) 0.49524(7) 0.0173(3) Uani 1 1 d . . .
C63 C 0.76455(15) 0.51294(13) 0.48485(7) 0.0185(3) Uani 1 1 d . . .
C64 C 0.69747(15) 0.54806(12) 0.44015(7) 0.0169(3) Uani 1 1 d . . .
C65 C 0.65737(14) 0.48335(12) 0.40547(7) 0.0143(3) Uani 1 1 d . . .
C70 C 0.24683(13) 0.40587(12) 0.30723(7) 0.0135(3) Uani 1 1 d . . .
C71 C 0.26691(14) 0.30939(13) 0.33366(7) 0.0156(3) Uani 1 1 d . . .
C72 C 0.18933(15) 0.26496(13) 0.37624(8) 0.0184(3) Uani 1 1 d . . .
C73 C 0.08881(15) 0.31603(14) 0.39420(8) 0.0210(4) Uani 1 1 d . . .
C74 C 0.06638(14) 0.41183(14) 0.36898(8) 0.0192(4) Uani 1 1 d . . .
C75 C 0.14378(14) 0.45415(13) 0.32644(8) 0.0167(3) Uani 1 1 d . . .
C80 C 0.35458(13) 0.56117(12) 0.27184(7) 0.0130(3) Uani 1 1 d . . .
C81 C 0.35583(14) 0.58606(13) 0.32963(7) 0.0155(3) Uani 1 1 d . . .
C82 C 0.39342(14) 0.67463(13) 0.34205(8) 0.0183(3) Uani 1 1 d . . .
C83 C 0.43432(14) 0.74117(13) 0.29664(9) 0.0191(4) Uani 1 1 d . . .
C84 C 0.43782(14) 0.71809(13) 0.23863(8) 0.0180(3) Uani 1 1 d . . .
C85 C 0.40016(14) 0.62929(12) 0.22754(7) 0.0146(3) Uani 1 1 d . . .
C90 C 0.25601(13) 0.46390(12) 0.20102(7) 0.0126(3) Uani 1 1 d . . .
C91 C 0.19403(14) 0.54558(12) 0.17488(7) 0.0153(3) Uani 1 1 d . . .
C92 C 0.13852(15) 0.54347(13) 0.12404(8) 0.0193(3) Uani 1 1 d . . .
C93 C 0.14164(16) 0.45664(14) 0.09792(8) 0.0217(4) Uani 1 1 d . . .
C94 C 0.19818(15) 0.37278(13) 0.12378(8) 0.0185(3) Uani 1 1 d . . .
C95 C 0.25169(13) 0.37631(12) 0.17475(7) 0.0142(3) Uani 1 1 d . . .
C100 C 0.10815(13) 0.86062(12) 0.27495(7) 0.0143(3) Uani 1 1 d . . .
C101 C 0.17853(14) 0.94080(12) 0.26334(8) 0.0156(3) Uani 1 1 d . . .
H101 H 0.1856 0.9764 0.2247 0.019 Uiso 1 1 calc R . .
C102 C 0.23700(15) 0.96751(13) 0.30795(8) 0.0191(3) Uani 1 1 d . . .
H102 H 0.2832 1.0222 0.3002 0.023 Uiso 1 1 calc R . .
C103 C 0.22842(15) 0.91465(14) 0.36424(8) 0.0219(4) Uani 1 1 d . . .
H103 H 0.2690 0.9334 0.3947 0.026 Uiso 1 1 calc R . .
C104 C 0.16131(16) 0.83486(14) 0.37639(8) 0.0219(4) Uani 1 1 d . . .
H104 H 0.1566 0.7989 0.4150 0.026 Uiso 1 1 calc R . .
C105 C 0.10118(15) 0.80760(13) 0.33243(8) 0.0184(3) Uani 1 1 d . . .
H105 H 0.0550 0.7530 0.3409 0.022 Uiso 1 1 calc R . .
C110 C 0.08181(14) 0.84894(12) 0.16747(7) 0.0141(3) Uani 1 1 d . . .
C111 C 0.00357(15) 0.87084(12) 0.12415(8) 0.0168(3) Uani 1 1 d . . .
H111 H -0.0754 0.8773 0.1362 0.020 Uiso 1 1 calc R . .
C112 C 0.04114(17) 0.88290(13) 0.06426(8) 0.0214(4) Uani 1 1 d . . .
H112 H -0.0116 0.8999 0.0352 0.026 Uiso 1 1 calc R . .
C113 C 0.15646(17) 0.87001(14) 0.04678(8) 0.0241(4) Uani 1 1 d . . .
H113 H 0.1820 0.8764 0.0055 0.029 Uiso 1 1 calc R . .
C114 C 0.23477(16) 0.84803(13) 0.08863(8) 0.0222(4) Uani 1 1 d . . .
H114 H 0.3133 0.8388 0.0760 0.027 Uiso 1 1 calc R . .
C115 C 0.19858(14) 0.83959(12) 0.14857(8) 0.0170(3) Uani 1 1 d . . .
H115 H 0.2526 0.8274 0.1773 0.020 Uiso 1 1 calc R . .
C120 C -0.06544(14) 0.79248(12) 0.24769(7) 0.0151(3) Uani 1 1 d . . .
C121 C -0.13615(15) 0.82502(13) 0.29662(8) 0.0188(3) Uani 1 1 d . . .
H121 H -0.1143 0.8763 0.3174 0.023 Uiso 1 1 calc R . .
C122 C -0.23737(16) 0.78211(15) 0.31432(8) 0.0240(4) Uani 1 1 d . . .
H122 H -0.2864 0.8055 0.3463 0.029 Uiso 1 1 calc R . .
C123 C -0.26727(16) 0.70503(15) 0.28529(9) 0.0253(4) Uani 1 1 d . . .
H123 H -0.3358 0.6745 0.2985 0.030 Uiso 1 1 calc R . .
C124 C -0.19845(16) 0.67173(14) 0.23714(9) 0.0232(4) Uani 1 1 d . . .
H124 H -0.2195 0.6184 0.2178 0.028 Uiso 1 1 calc R . .
C125 C -0.09924(15) 0.71661(13) 0.21748(8) 0.0187(3) Uani 1 1 d . . .
H125 H -0.0538 0.6961 0.1835 0.022 Uiso 1 1 calc R . .
Al1 Al 0.57036(4) 0.39939(3) 0.25486(2) 0.00963(9) Uani 1 1 d . . .
F1 F 0.60976(8) 0.51602(7) 0.23711(4) 0.01473(19) Uani 1 1 d . . .
F11 F 0.83699(9) 0.35292(7) 0.04202(4) 0.0186(2) Uani 1 1 d . . .
F12 F 1.03389(9) 0.25200(8) 0.02565(5) 0.0238(2) Uani 1 1 d . . .
F13 F 1.09971(9) 0.09822(8) 0.10665(6) 0.0279(3) Uani 1 1 d . . .
F14 F 0.95479(9) 0.04660(8) 0.20461(5) 0.0228(2) Uani 1 1 d . . .
F15 F 0.75390(8) 0.14165(7) 0.22078(4) 0.0165(2) Uani 1 1 d . . .
F21 F 0.50191(8) 0.18927(7) 0.23209(4) 0.0177(2) Uani 1 1 d . . .
F22 F 0.37685(10) 0.06027(9) 0.19867(5) 0.0274(3) Uani 1 1 d . . .
F23 F 0.38546(10) 0.02254(9) 0.08375(5) 0.0280(3) Uani 1 1 d . . .
F24 F 0.52703(9) 0.12254(8) -0.00041(4) 0.0195(2) Uani 1 1 d . . .
F25 F 0.65359(8) 0.25830(7) 0.03118(4) 0.01534(19) Uani 1 1 d . . .
F31 F 0.46301(8) 0.39319(8) 0.08612(5) 0.0198(2) Uani 1 1 d . . .
F32 F 0.43560(11) 0.58005(8) 0.04185(5) 0.0312(3) Uani 1 1 d . . .
F33 F 0.60194(14) 0.70632(8) 0.04179(6) 0.0432(4) Uani 1 1 d . . .
F34 F 0.79626(12) 0.64013(8) 0.09302(6) 0.0354(3) Uani 1 1 d . . .
F35 F 0.82309(9) 0.45376(8) 0.14312(5) 0.0216(2) Uani 1 1 d . . .
F41 F 0.79368(8) 0.42510(7) 0.28927(4) 0.0180(2) Uani 1 1 d . . .
F42 F 0.99103(9) 0.36788(9) 0.23348(5) 0.0257(2) Uani 1 1 d . . .
F43 F 1.08866(9) 0.18150(9) 0.25922(5) 0.0295(3) Uani 1 1 d . . .
F44 F 0.97917(9) 0.05212(8) 0.34268(6) 0.0294(3) Uani 1 1 d . . .
F45 F 0.78276(9) 0.10509(7) 0.39788(5) 0.0207(2) Uani 1 1 d . . .
F51 F 0.52147(9) 0.30935(8) 0.49013(5) 0.0223(2) Uani 1 1 d . . .
F52 F 0.38637(10) 0.16942(8) 0.53669(5) 0.0278(3) Uani 1 1 d . . .
F53 F 0.35867(9) 0.01267(8) 0.47644(5) 0.0237(2) Uani 1 1 d . . .
F54 F 0.47903(10) -0.00517(8) 0.36911(5) 0.0253(2) Uani 1 1 d . . .
F55 F 0.62040(9) 0.13039(8) 0.32255(4) 0.0196(2) Uani 1 1 d . . .
F61 F 0.77807(8) 0.25117(7) 0.47237(4) 0.0172(2) Uani 1 1 d . . .
F62 F 0.85679(9) 0.37651(8) 0.53891(5) 0.0245(2) Uani 1 1 d . . .
F63 F 0.80460(11) 0.57568(8) 0.51779(5) 0.0286(3) Uani 1 1 d . . .
F64 F 0.67095(10) 0.64570(7) 0.42943(5) 0.0251(2) Uani 1 1 d . . .
F65 F 0.59047(9) 0.52654(7) 0.36400(5) 0.0208(2) Uani 1 1 d . . .
F71 F 0.36100(8) 0.25251(8) 0.32000(5) 0.0203(2) Uani 1 1 d . . .
F72 F 0.21171(10) 0.17061(8) 0.39916(5) 0.0281(2) Uani 1 1 d . . .
F73 F 0.01395(10) 0.27308(9) 0.43487(5) 0.0316(3) Uani 1 1 d . . .
F74 F -0.03071(9) 0.46338(9) 0.38569(5) 0.0288(3) Uani 1 1 d . . .
F75 F 0.11684(9) 0.54796(8) 0.30358(5) 0.0221(2) Uani 1 1 d . . .
F81 F 0.32261(9) 0.52417(8) 0.37751(4) 0.0219(2) Uani 1 1 d . . .
F82 F 0.39274(10) 0.69366(9) 0.39871(5) 0.0274(2) Uani 1 1 d . . .
F83 F 0.47343(9) 0.82582(8) 0.30793(6) 0.0280(3) Uani 1 1 d . . .
F84 F 0.47972(10) 0.78096(8) 0.19326(5) 0.0269(2) Uani 1 1 d . . .
F85 F 0.41056(9) 0.61066(8) 0.17024(4) 0.0188(2) Uani 1 1 d . . .
F91 F 0.18498(8) 0.63382(7) 0.19736(4) 0.0187(2) Uani 1 1 d . . .
F92 F 0.08266(10) 0.62608(8) 0.10044(5) 0.0270(2) Uani 1 1 d . . .
F93 F 0.08924(11) 0.45392(9) 0.04861(5) 0.0345(3) Uani 1 1 d . . .
F94 F 0.20090(10) 0.28634(8) 0.10013(5) 0.0281(3) Uani 1 1 d . . .
F95 F 0.29754(8) 0.28960(7) 0.19919(5) 0.0180(2) Uani 1 1 d . . .
O1 O 0.65183(9) 0.32089(8) 0.20866(5) 0.0118(2) Uani 1 1 d . . .
O2 O 0.58927(9) 0.35313(8) 0.32769(5) 0.0125(2) Uani 1 1 d . . .
O3 O 0.42646(9) 0.40332(8) 0.24412(5) 0.0120(2) Uani 1 1 d . . .
Cl1 Cl 0.73480(5) 0.92693(5) 0.04408(3) 0.04330(14) Uani 1 1 d . . .
Cl2 Cl 0.68928(4) 0.94674(4) 0.17119(3) 0.03282(11) 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
C1 O1 1.3779(18) . ?
C1 C30 1.543(2) . ?
C1 C20 1.556(2) . ?
C1 C10 1.564(2) . ?
C2 O2 1.3709(19) . ?
C2 C50 1.547(2) . ?
C2 C60 1.554(2) . ?
C2 C40 1.567(2) . ?
C3 O3 1.3791(18) . ?
C3 C80 1.548(2) . ?
C3 C70 1.554(2) . ?
C3 C90 1.564(2) . ?
C4 C100 1.440(2) . ?
C4 C110 1.440(2) . ?
C4 C120 1.446(2) . ?
C5 Cl1 1.752(2) . ?
C5 Cl2 1.763(2) . ?
C10 C11 1.393(2) . ?
C10 C15 1.395(2) . ?
C11 F11 1.341(2) . ?
C11 C12 1.390(2) . ?
C12 F12 1.338(2) . ?
C12 C13 1.372(3) . ?
C13 F13 1.3386(19) . ?
C13 C14 1.375(3) . ?
C14 F14 1.345(2) . ?
C14 C15 1.381(2) . ?
C15 F15 1.3361(19) . ?
C20 C21 1.388(2) . ?
C20 C25 1.398(2) . ?
C21 F21 1.3310(18) . ?
C21 C22 1.384(2) . ?
C22 F22 1.3387(19) . ?
C22 C23 1.372(2) . ?
C23 F23 1.3368(19) . ?
C23 C24 1.373(2) . ?
C24 F24 1.3404(18) . ?
C24 C25 1.375(2) . ?
C25 F25 1.3462(18) . ?
C30 C31 1.383(2) . ?
C30 C35 1.395(2) . ?
C31 F31 1.344(2) . ?
C31 C32 1.384(2) . ?
C32 F32 1.342(2) . ?
C32 C33 1.370(3) . ?
C33 F33 1.340(2) . ?
C33 C34 1.374(3) . ?
C34 F34 1.345(2) . ?
C34 C35 1.376(2) . ?
C35 F35 1.344(2) . ?
C40 C45 1.389(2) . ?
C40 C41 1.393(2) . ?
C41 F41 1.339(2) . ?
C41 C42 1.382(2) . ?
C42 F42 1.340(2) . ?
C42 C43 1.377(3) . ?
C43 F43 1.3433(19) . ?
C43 C44 1.372(3) . ?
C44 F44 1.341(2) . ?
C44 C45 1.384(2) . ?
C45 F45 1.341(2) . ?
C50 C51 1.389(2) . ?
C50 C55 1.393(2) . ?
C51 F51 1.3438(18) . ?
C51 C52 1.387(2) . ?
C52 F52 1.3384(19) . ?
C52 C53 1.374(2) . ?
C53 F53 1.3394(19) . ?
C53 C54 1.376(2) . ?
C54 F54 1.3368(19) . ?
C54 C55 1.376(2) . ?
C55 F55 1.3366(19) . ?
C60 C65 1.387(2) . ?
C60 C61 1.393(2) . ?
C61 F61 1.3469(19) . ?
C61 C62 1.377(2) . ?
C62 F62 1.3407(19) . ?
C62 C63 1.376(3) . ?
C63 F63 1.3392(19) . ?
C63 C64 1.369(3) . ?
C64 F64 1.337(2) . ?
C64 C65 1.385(2) . ?
C65 F65 1.3420(19) . ?
C70 C71 1.389(2) . ?
C70 C75 1.393(2) . ?
C71 F71 1.3339(19) . ?
C71 C72 1.388(2) . ?
C72 F72 1.342(2) . ?
C72 C73 1.378(3) . ?
C73 F73 1.334(2) . ?
C73 C74 1.375(3) . ?
C74 F74 1.341(2) . ?
C74 C75 1.374(2) . ?
C75 F75 1.344(2) . ?
C80 C85 1.385(2) . ?
C80 C81 1.391(2) . ?
C81 F81 1.342(2) . ?
C81 C82 1.385(2) . ?
C82 F82 1.3368(19) . ?
C82 C83 1.368(3) . ?
C83 F83 1.3354(19) . ?
C83 C84 1.381(3) . ?
C84 F84 1.342(2) . ?
C84 C85 1.378(2) . ?
C85 F85 1.3421(19) . ?
C90 C91 1.386(2) . ?
C90 C95 1.396(2) . ?
C91 F91 1.3465(19) . ?
C91 C92 1.387(2) . ?
C92 F92 1.339(2) . ?
C92 C93 1.375(3) . ?
C93 F93 1.337(2) . ?
C93 C94 1.374(3) . ?
C94 F94 1.3414(19) . ?
C94 C95 1.379(2) . ?
C95 F95 1.3385(19) . ?
C100 C105 1.412(2) . ?
C100 C101 1.413(2) . ?
C101 C102 1.379(2) . ?
C102 C103 1.389(3) . ?
C103 C104 1.385(3) . ?
C104 C105 1.382(3) . ?
C110 C111 1.408(2) . ?
C110 C115 1.409(2) . ?
C111 C112 1.381(2) . ?
C112 C113 1.389(3) . ?
C113 C114 1.384(3) . ?
C114 C115 1.377(2) . ?
C120 C125 1.406(2) . ?
C120 C121 1.411(2) . ?
C121 C122 1.383(2) . ?
C122 C123 1.386(3) . ?
C123 C124 1.390(3) . ?
C124 C125 1.383(2) . ?
Al1 F1 1.6826(10) . ?
Al1 O2 1.7262(12) . ?
Al1 O3 1.7449(12) . ?
Al1 O1 1.7450(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
O1 C1 C30 106.94(12) . . ?
O1 C1 C20 112.35(13) . . ?
C30 C1 C20 113.20(13) . . ?
O1 C1 C10 108.40(12) . . ?
C30 C1 C10 112.84(13) . . ?
C20 C1 C10 103.11(12) . . ?
O2 C2 C50 104.95(12) . . ?
O2 C2 C60 111.76(13) . . ?
C50 C2 C60 112.46(13) . . ?
O2 C2 C40 111.16(13) . . ?
C50 C2 C40 113.49(13) . . ?
C60 C2 C40 103.25(12) . . ?
O3 C3 C80 107.83(12) . . ?
O3 C3 C70 112.85(13) . . ?
C80 C3 C70 111.68(12) . . ?
O3 C3 C90 107.63(12) . . ?
C80 C3 C90 113.92(13) . . ?
C70 C3 C90 102.93(12) . . ?
C100 C4 C110 121.28(15) . . ?
C100 C4 C120 119.14(15) . . ?
C110 C4 C120 119.58(15) . . ?
Cl1 C5 Cl2 112.03(11) . . ?
C11 C10 C15 115.03(15) . . ?
C11 C10 C1 127.15(15) . . ?
C15 C10 C1 117.74(14) . . ?
F11 C11 C12 115.43(15) . . ?
F11 C11 C10 121.90(15) . . ?
C12 C11 C10 122.67(16) . . ?
F12 C12 C13 120.40(15) . . ?
F12 C12 C11 119.40(16) . . ?
C13 C12 C11 120.20(16) . . ?
F13 C13 C12 120.73(16) . . ?
F13 C13 C14 120.40(17) . . ?
C12 C13 C14 118.87(15) . . ?
F14 C14 C13 120.31(15) . . ?
F14 C14 C15 119.32(16) . . ?
C13 C14 C15 120.37(16) . . ?
F15 C15 C14 116.03(15) . . ?
F15 C15 C10 121.14(14) . . ?
C14 C15 C10 122.81(15) . . ?
C21 C20 C25 115.06(14) . . ?
C21 C20 C1 124.50(14) . . ?
C25 C20 C1 120.32(14) . . ?
F21 C21 C22 115.20(14) . . ?
F21 C21 C20 123.04(14) . . ?
C22 C21 C20 121.76(15) . . ?
F22 C22 C23 119.34(15) . . ?
F22 C22 C21 119.52(15) . . ?
C23 C22 C21 121.13(15) . . ?
F23 C23 C22 120.19(15) . . ?
F23 C23 C24 120.78(15) . . ?
C22 C23 C24 119.02(15) . . ?
F24 C24 C23 120.15(15) . . ?
F24 C24 C25 120.64(15) . . ?
C23 C24 C25 119.20(15) . . ?
F25 C25 C24 117.22(14) . . ?
F25 C25 C20 118.96(14) . . ?
C24 C25 C20 123.82(15) . . ?
C31 C30 C35 115.21(15) . . ?
C31 C30 C1 125.10(15) . . ?
C35 C30 C1 118.85(15) . . ?
F31 C31 C30 121.95(15) . . ?
F31 C31 C32 115.43(16) . . ?
C30 C31 C32 122.62(17) . . ?
F32 C32 C33 120.22(16) . . ?
F32 C32 C31 119.66(18) . . ?
C33 C32 C31 120.10(17) . . ?
F33 C33 C32 120.34(19) . . ?
F33 C33 C34 120.33(19) . . ?
C32 C33 C34 119.31(17) . . ?
F34 C34 C33 120.05(17) . . ?
F34 C34 C35 120.33(18) . . ?
C33 C34 C35 119.61(18) . . ?
F35 C35 C34 116.70(16) . . ?
F35 C35 C30 120.27(15) . . ?
C34 C35 C30 123.03(17) . . ?
C45 C40 C41 114.97(15) . . ?
C45 C40 C2 127.38(15) . . ?
C41 C40 C2 117.61(14) . . ?
F41 C41 C42 116.20(15) . . ?
F41 C41 C40 120.59(14) . . ?
C42 C41 C40 123.19(16) . . ?
F42 C42 C43 120.14(15) . . ?
F42 C42 C41 120.23(16) . . ?
C43 C42 C41 119.62(17) . . ?
F43 C43 C44 120.96(17) . . ?
F43 C43 C42 119.87(17) . . ?
C44 C43 C42 119.15(16) . . ?
F44 C44 C43 120.14(16) . . ?
F44 C44 C45 119.61(17) . . ?
C43 C44 C45 120.24(17) . . ?
F45 C45 C44 115.25(15) . . ?
F45 C45 C40 122.04(15) . . ?
C44 C45 C40 122.71(17) . . ?
C51 C50 C55 114.86(15) . . ?
C51 C50 C2 125.15(14) . . ?
C55 C50 C2 119.26(14) . . ?
F51 C51 C52 115.78(14) . . ?
F51 C51 C50 121.40(15) . . ?
C52 C51 C50 122.81(15) . . ?
F52 C52 C53 119.67(15) . . ?
F52 C52 C51 120.35(15) . . ?
C53 C52 C51 119.98(15) . . ?
F53 C53 C52 120.45(16) . . ?
F53 C53 C54 120.37(15) . . ?
C52 C53 C54 119.18(16) . . ?
F54 C54 C55 120.44(15) . . ?
F54 C54 C53 119.86(15) . . ?
C55 C54 C53 119.69(15) . . ?
F55 C55 C54 116.68(14) . . ?
F55 C55 C50 119.88(15) . . ?
C54 C55 C50 123.44(15) . . ?
C65 C60 C61 115.07(14) . . ?
C65 C60 C2 124.38(14) . . ?
C61 C60 C2 120.39(14) . . ?
F61 C61 C62 117.33(15) . . ?
F61 C61 C60 119.10(14) . . ?
C62 C61 C60 123.57(15) . . ?
F62 C62 C63 120.02(15) . . ?
F62 C62 C61 120.66(16) . . ?
C63 C62 C61 119.32(16) . . ?
F63 C63 C64 120.54(16) . . ?
F63 C63 C62 120.26(16) . . ?
C64 C63 C62 119.20(15) . . ?
F64 C64 C63 119.87(15) . . ?
F64 C64 C65 119.54(16) . . ?
C63 C64 C65 120.59(16) . . ?
F65 C65 C64 114.96(15) . . ?
F65 C65 C60 122.83(14) . . ?
C64 C65 C60 122.21(15) . . ?
C71 C70 C75 115.23(15) . . ?
C71 C70 C3 125.08(14) . . ?
C75 C70 C3 119.56(15) . . ?
F71 C71 C72 115.12(15) . . ?
F71 C71 C70 122.91(15) . . ?
C72 C71 C70 121.97(15) . . ?
F72 C72 C73 119.81(16) . . ?
F72 C72 C71 119.47(16) . . ?
C73 C72 C71 120.70(17) . . ?
F73 C73 C74 120.51(16) . . ?
F73 C73 C72 120.68(17) . . ?
C74 C73 C72 118.80(16) . . ?
F74 C74 C75 120.29(17) . . ?
F74 C74 C73 120.10(16) . . ?
C75 C74 C73 119.61(16) . . ?
F75 C75 C74 116.68(15) . . ?
F75 C75 C70 119.63(15) . . ?
C74 C75 C70 123.68(16) . . ?
C85 C80 C81 114.78(15) . . ?
C85 C80 C3 120.21(14) . . ?
C81 C80 C3 124.16(15) . . ?
F81 C81 C82 115.30(15) . . ?
F81 C81 C80 121.82(15) . . ?
C82 C81 C80 122.86(16) . . ?
F82 C82 C83 120.03(15) . . ?
F82 C82 C81 119.75(16) . . ?
C83 C82 C81 120.19(16) . . ?
F83 C83 C82 120.95(16) . . ?
F83 C83 C84 120.16(17) . . ?
C82 C83 C84 118.86(15) . . ?
F84 C84 C85 120.05(16) . . ?
F84 C84 C83 120.20(15) . . ?
C85 C84 C83 119.74(16) . . ?
F85 C85 C84 116.09(15) . . ?
F85 C85 C80 120.46(14) . . ?
C84 C85 C80 123.45(15) . . ?
C91 C90 C95 114.68(14) . . ?
C91 C90 C3 127.82(14) . . ?
C95 C90 C3 117.47(14) . . ?
F91 C91 C90 121.47(14) . . ?
F91 C91 C92 115.25(15) . . ?
C90 C91 C92 123.27(15) . . ?
F92 C92 C93 120.29(16) . . ?
F92 C92 C91 119.89(16) . . ?
C93 C92 C91 119.82(16) . . ?
F93 C93 C94 120.79(16) . . ?
F93 C93 C92 120.35(16) . . ?
C94 C93 C92 118.85(16) . . ?
F94 C94 C93 120.38(15) . . ?
F94 C94 C95 119.28(16) . . ?
C93 C94 C95 120.33(16) . . ?
F95 C95 C94 116.12(14) . . ?
F95 C95 C90 121.02(14) . . ?
C94 C95 C90 122.84(15) . . ?
C105 C100 C101 118.74(15) . . ?
C105 C100 C4 120.22(15) . . ?
C101 C100 C4 121.02(15) . . ?
C102 C101 C100 120.18(16) . . ?
C101 C102 C103 120.09(17) . . ?
C104 C103 C102 120.74(17) . . ?
C105 C104 C103 120.01(17) . . ?
C104 C105 C100 120.23(16) . . ?
C111 C110 C115 118.84(16) . . ?
C111 C110 C4 120.14(15) . . ?
C115 C110 C4 121.01(15) . . ?
C112 C111 C110 120.32(16) . . ?
C111 C112 C113 119.63(18) . . ?
C114 C113 C112 120.95(17) . . ?
C115 C114 C113 119.89(17) . . ?
C114 C115 C110 120.29(17) . . ?
C125 C120 C121 119.28(15) . . ?
C125 C120 C4 120.23(15) . . ?
C121 C120 C4 120.46(15) . . ?
C122 C121 C120 119.87(17) . . ?
C121 C122 C123 119.96(17) . . ?
C122 C123 C124 120.95(17) . . ?
C125 C124 C123 119.69(17) . . ?
C124 C125 C120 120.17(17) . . ?
F1 Al1 O2 113.38(6) . . ?
F1 Al1 O3 106.48(5) . . ?
O2 Al1 O3 109.10(6) . . ?
F1 Al1 O1 108.99(5) . . ?
O2 Al1 O1 107.41(6) . . ?
O3 Al1 O1 111.55(6) . . ?
C1 O1 Al1 137.20(10) . . ?
C2 O2 Al1 152.31(10) . . ?
C3 O3 Al1 140.80(10) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.58
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_koegelj180103_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1863852'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 Fe, Al C57 F46 O3'
_chemical_formula_sum            'C67 H10 Al F46 Fe O3'
_chemical_formula_weight         1819.58
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.6429(4)
_cell_length_b                   11.6834(4)
_cell_length_c                   12.0655(4)
_cell_angle_alpha                97.981(2)
_cell_angle_beta                 101.382(2)
_cell_angle_gamma                98.800(2)
_cell_volume                     1565.64(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0994 before and 0.0737 after correction. The Ratio of minimum to maximum transmission is 0.9043. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             889
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36831
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.465
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                11028
_reflns_number_total             15488
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 4173 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         15488
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+0.0856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1377
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C100(H100), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C106(H106), C107(H107), C108(H108), C109(H109)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.08252(9) 0.08765(8) 0.11207(8) 0.0231(2) Uani 1 1 d . . . . .
C100 C 0.0213(8) 0.0279(8) 0.2483(7) 0.040(2) Uani 1 1 d . . . . .
H100 H -0.003178 -0.052139 0.253786 0.048 Uiso 1 1 calc R . . . .
C101 C 0.1367(10) 0.0922(9) 0.2878(7) 0.048(2) Uani 1 1 d . . . . .
H101 H 0.204595 0.063663 0.322919 0.057 Uiso 1 1 calc R . . . .
C102 C 0.1344(10) 0.2061(8) 0.2664(7) 0.048(2) Uani 1 1 d . . . . .
H102 H 0.200700 0.269319 0.285324 0.057 Uiso 1 1 calc R . . . .
C103 C 0.0182(10) 0.2116(9) 0.2124(8) 0.051(3) Uani 1 1 d . . . . .
H103 H -0.008072 0.279307 0.188673 0.061 Uiso 1 1 calc R . . . .
C104 C -0.0535(9) 0.0997(9) 0.1990(8) 0.045(2) Uani 1 1 d . . . . .
H104 H -0.135941 0.077299 0.163728 0.054 Uiso 1 1 calc R . . . .
C105 C 0.2091(8) 0.0398(9) 0.0227(7) 0.044(2) Uani 1 1 d . . . . .
H105 H 0.288606 0.034866 0.056916 0.052 Uiso 1 1 calc R . . . .
C106 C 0.1113(9) -0.0508(9) -0.0023(8) 0.048(2) Uani 1 1 d . . . . .
H106 H 0.111754 -0.128808 0.011471 0.058 Uiso 1 1 calc R . . . .
C107 C 0.0101(9) -0.0064(10) -0.0523(7) 0.049(2) Uani 1 1 d . . . . .
H107 H -0.069388 -0.049119 -0.076841 0.058 Uiso 1 1 calc R . . . .
C108 C 0.0474(9) 0.1097(10) -0.0588(7) 0.050(3) Uani 1 1 d . . . . .
H108 H -0.001608 0.160507 -0.090117 0.060 Uiso 1 1 calc R . . . .
C109 C 0.1705(10) 0.1399(9) -0.0112(8) 0.051(3) Uani 1 1 d . . . . .
H109 H 0.218939 0.215036 -0.003451 0.062 Uiso 1 1 calc R . . . .
Al1 Al 0.56083(16) 0.57289(16) 0.58260(15) 0.0141(4) Uani 1 1 d . . . . .
F1 F 0.6675(3) 0.6755(3) 0.6736(3) 0.0172(7) Uani 1 1 d . . . . .
F11 F 0.4188(4) 0.2569(4) 0.6551(4) 0.0309(10) Uani 1 1 d . . . . .
F12 F 0.3689(4) 0.1445(4) 0.8200(4) 0.0409(12) Uani 1 1 d . . . . .
F13 F 0.5460(4) 0.1014(4) 0.9831(4) 0.0360(11) Uani 1 1 d . . . . .
F14 F 0.7786(4) 0.1761(3) 0.9763(3) 0.0247(9) Uani 1 1 d . . . . .
F15 F 0.8316(3) 0.2992(3) 0.8227(3) 0.0219(8) Uani 1 1 d . . . . .
F21 F 0.7256(3) 0.5030(3) 0.8648(3) 0.0204(8) Uani 1 1 d . . . . .
F22 F 0.9055(4) 0.6820(4) 0.9352(3) 0.0275(9) Uani 1 1 d . . . . .
F23 F 1.0541(3) 0.7400(4) 0.7963(4) 0.0279(9) Uani 1 1 d . . . . .
F24 F 1.0170(3) 0.6087(4) 0.5818(3) 0.0266(9) Uani 1 1 d . . . . .
F25 F 0.8325(4) 0.4384(3) 0.5044(3) 0.0248(9) Uani 1 1 d . . . . .
F31 F 0.8357(4) 0.2406(4) 0.6011(3) 0.0260(9) Uani 1 1 d . . . . .
F32 F 0.8299(4) 0.0904(4) 0.4131(4) 0.0390(12) Uani 1 1 d . . . . .
F33 F 0.6362(5) 0.0454(4) 0.2347(4) 0.0451(13) Uani 1 1 d . . . . .
F34 F 0.4438(5) 0.1479(4) 0.2557(4) 0.0438(12) Uani 1 1 d . . . . .
F35 F 0.4467(4) 0.2958(4) 0.4391(4) 0.0292(9) Uani 1 1 d . . . . .
F41 F 0.2368(4) 0.6296(4) 0.4387(3) 0.0267(9) Uani 1 1 d . . . . .
F42 F 0.1169(4) 0.7873(4) 0.3647(3) 0.0329(10) Uani 1 1 d . . . . .
F43 F 0.0750(4) 0.9639(4) 0.5135(4) 0.0310(10) Uani 1 1 d . . . . .
F44 F 0.1665(3) 0.9820(3) 0.7424(3) 0.0234(8) Uani 1 1 d . . . . .
F45 F 0.3018(3) 0.8371(3) 0.8193(3) 0.0201(8) Uani 1 1 d . . . . .
F51 F 0.5031(3) 0.8643(3) 0.7256(3) 0.0191(8) Uani 1 1 d . . . . .
F52 F 0.6888(3) 0.9383(3) 0.8996(3) 0.0252(9) Uani 1 1 d . . . . .
F53 F 0.7440(3) 0.8028(4) 1.0600(3) 0.0256(9) Uani 1 1 d . . . . .
F54 F 0.6098(4) 0.5821(4) 1.0343(3) 0.0250(9) Uani 1 1 d . . . . .
F55 F 0.4367(3) 0.4999(3) 0.8565(3) 0.0226(8) Uani 1 1 d . . . . .
F61 F 0.2792(4) 0.4128(4) 0.4984(3) 0.0283(9) Uani 1 1 d . . . . .
F62 F 0.1416(4) 0.2256(4) 0.5299(4) 0.0369(11) Uani 1 1 d . . . . .
F63 F 0.0545(4) 0.2237(4) 0.7211(4) 0.0329(10) Uani 1 1 d . . . . .
F64 F 0.1001(4) 0.4236(4) 0.8802(4) 0.0336(10) Uani 1 1 d . . . . .
F65 F 0.2395(4) 0.6154(4) 0.8523(3) 0.0258(9) Uani 1 1 d . . . . .
F71 F 0.5788(4) 0.4073(3) 0.2662(3) 0.0267(9) Uani 1 1 d . . . . .
F72 F 0.7271(5) 0.3195(4) 0.1551(4) 0.0381(11) Uani 1 1 d . . . . .
F73 F 0.9099(4) 0.4630(5) 0.1048(4) 0.0394(12) Uani 1 1 d . . . . .
F74 F 0.9424(4) 0.6994(4) 0.1773(3) 0.0330(10) Uani 1 1 d . . . . .
F75 F 0.8049(4) 0.7911(3) 0.3006(3) 0.0241(9) Uani 1 1 d . . . . .
F81 F 0.8352(3) 0.7133(3) 0.5023(3) 0.0204(8) Uani 1 1 d . . . . .
F82 F 0.9120(4) 0.8973(4) 0.6684(3) 0.0278(9) Uani 1 1 d . . . . .
F83 F 0.7690(4) 1.0524(4) 0.7110(4) 0.0321(10) Uani 1 1 d . . . . .
F84 F 0.5439(4) 1.0193(4) 0.5782(4) 0.0293(10) Uani 1 1 d . . . . .
F85 F 0.4610(4) 0.8349(3) 0.4151(3) 0.0258(9) Uani 1 1 d . . . . .
F91 F 0.5722(4) 0.8012(3) 0.2118(3) 0.0245(9) Uani 1 1 d . . . . .
F92 F 0.3697(4) 0.8119(4) 0.0678(4) 0.0343(11) Uani 1 1 d . . . . .
F93 F 0.1654(4) 0.6576(4) 0.0586(4) 0.0351(11) Uani 1 1 d . . . . .
F94 F 0.1745(4) 0.4825(4) 0.1849(4) 0.0356(10) Uani 1 1 d . . . . .
F95 F 0.3712(4) 0.4683(4) 0.3266(3) 0.0263(9) Uani 1 1 d . . . . .
O1 O 0.5640(4) 0.4368(4) 0.6257(4) 0.0169(9) Uani 1 1 d . . . . .
O2 O 0.4239(4) 0.6119(4) 0.5868(4) 0.0154(9) Uani 1 1 d . . . . .
O3 O 0.5866(4) 0.5660(4) 0.4449(4) 0.0171(9) Uani 1 1 d . . . . .
C1 C 0.6524(6) 0.3679(5) 0.6411(5) 0.0149(12) Uani 1 1 d . . . . .
C2 C 0.3594(6) 0.6352(6) 0.6698(5) 0.0156(13) Uani 1 1 d . . . . .
C3 C 0.6006(6) 0.6441(6) 0.3700(5) 0.0178(13) Uani 1 1 d . . . . .
C10 C 0.6280(6) 0.2920(5) 0.7336(5) 0.0147(12) Uani 1 1 d . . . . .
C11 C 0.5099(6) 0.2460(6) 0.7364(6) 0.0214(14) Uani 1 1 d . . . . .
C12 C 0.4831(6) 0.1829(6) 0.8193(6) 0.0250(15) Uani 1 1 d . . . . .
C13 C 0.5720(7) 0.1611(6) 0.9030(6) 0.0235(15) Uani 1 1 d . . . . .
C14 C 0.6905(6) 0.2000(6) 0.8995(6) 0.0201(14) Uani 1 1 d . . . . .
C15 C 0.7136(6) 0.2633(6) 0.8165(5) 0.0185(13) Uani 1 1 d . . . . .
C20 C 0.7726(6) 0.4557(5) 0.6836(6) 0.0159(13) Uani 1 1 d . . . . .
C21 C 0.7960(6) 0.5234(6) 0.7921(6) 0.0186(13) Uani 1 1 d . . . . .
C22 C 0.8910(6) 0.6163(6) 0.8304(6) 0.0218(14) Uani 1 1 d . . . . .
C23 C 0.9653(6) 0.6469(6) 0.7607(6) 0.0215(14) Uani 1 1 d . . . . .
C24 C 0.9454(6) 0.5816(6) 0.6523(6) 0.0213(14) Uani 1 1 d . . . . .
C25 C 0.8490(6) 0.4904(6) 0.6142(6) 0.0192(14) Uani 1 1 d . . . . .
C30 C 0.6448(6) 0.2804(6) 0.5307(6) 0.0190(13) Uani 1 1 d . . . . .
C31 C 0.7382(6) 0.2205(6) 0.5173(6) 0.0216(14) Uani 1 1 d . . . . .
C32 C 0.7354(7) 0.1419(6) 0.4202(6) 0.0287(17) Uani 1 1 d . . . . .
C33 C 0.6377(8) 0.1192(6) 0.3308(6) 0.0309(18) Uani 1 1 d . . . . .
C34 C 0.5429(7) 0.1727(7) 0.3411(6) 0.0298(17) Uani 1 1 d . . . . .
C35 C 0.5446(6) 0.2512(6) 0.4390(6) 0.0207(14) Uani 1 1 d . . . . .
C40 C 0.2816(5) 0.7276(6) 0.6331(5) 0.0141(12) Uani 1 1 d . . . . .
C41 C 0.2298(6) 0.7190(6) 0.5172(5) 0.0165(13) Uani 1 1 d . . . . .
C42 C 0.1633(6) 0.7994(6) 0.4766(6) 0.0235(15) Uani 1 1 d . . . . .
C43 C 0.1424(6) 0.8884(6) 0.5530(6) 0.0209(14) Uani 1 1 d . . . . .
C44 C 0.1889(6) 0.8972(6) 0.6666(6) 0.0185(13) Uani 1 1 d . . . . .
C45 C 0.2581(6) 0.8197(6) 0.7061(5) 0.0169(13) Uani 1 1 d . . . . .
C50 C 0.4536(5) 0.6814(6) 0.7844(5) 0.0167(13) Uani 1 1 d . . . . .
C51 C 0.5242(6) 0.7923(6) 0.8014(5) 0.0173(13) Uani 1 1 d . . . . .
C52 C 0.6204(6) 0.8327(6) 0.8919(6) 0.0181(13) Uani 1 1 d . . . . .
C53 C 0.6509(6) 0.7642(6) 0.9726(6) 0.0216(14) Uani 1 1 d . . . . .
C54 C 0.5828(6) 0.6529(6) 0.9586(5) 0.0200(14) Uani 1 1 d . . . . .
C55 C 0.4894(6) 0.6130(6) 0.8651(5) 0.0177(13) Uani 1 1 d . . . . .
C60 C 0.2693(5) 0.5246(6) 0.6764(5) 0.0172(13) Uani 1 1 d . . . . .
C61 C 0.2390(6) 0.4220(6) 0.5947(6) 0.0208(14) Uani 1 1 d . . . . .
C62 C 0.1661(7) 0.3219(6) 0.6084(6) 0.0238(15) Uani 1 1 d . . . . .
C63 C 0.1197(6) 0.3206(7) 0.7039(6) 0.0257(16) Uani 1 1 d . . . . .
C64 C 0.1432(6) 0.4232(6) 0.7849(6) 0.0213(14) Uani 1 1 d . . . . .
C65 C 0.2160(6) 0.5212(6) 0.7693(6) 0.0194(13) Uani 1 1 d . . . . .
C70 C 0.6884(6) 0.6036(6) 0.2970(5) 0.0165(13) Uani 1 1 d . . . . .
C71 C 0.6710(6) 0.4817(6) 0.2530(6) 0.0208(14) Uani 1 1 d . . . . .
C72 C 0.7468(7) 0.4363(6) 0.1931(6) 0.0244(15) Uani 1 1 d . . . . .
C73 C 0.8390(7) 0.5087(7) 0.1671(6) 0.0261(16) Uani 1 1 d . . . . .
C74 C 0.8550(6) 0.6265(7) 0.2043(6) 0.0219(15) Uani 1 1 d . . . . .
C75 C 0.7813(6) 0.6721(6) 0.2677(5) 0.0176(13) Uani 1 1 d . . . . .
C80 C 0.6468(6) 0.7661(6) 0.4453(5) 0.0174(13) Uani 1 1 d . . . . .
C81 C 0.7617(6) 0.7901(6) 0.5147(6) 0.0185(13) Uani 1 1 d . . . . .
C82 C 0.8033(6) 0.8832(6) 0.6007(6) 0.0227(14) Uani 1 1 d . . . . .
C83 C 0.7292(7) 0.9621(6) 0.6237(6) 0.0228(15) Uani 1 1 d . . . . .
C84 C 0.6173(7) 0.9439(6) 0.5568(6) 0.0262(16) Uani 1 1 d . . . . .
C85 C 0.5761(6) 0.8481(6) 0.4705(5) 0.0192(14) Uani 1 1 d . . . . .
C90 C 0.4821(6) 0.6391(6) 0.2812(5) 0.0166(13) Uani 1 1 d . . . . .
C91 C 0.4743(6) 0.7200(6) 0.2073(6) 0.0204(14) Uani 1 1 d . . . . .
C92 C 0.3704(7) 0.7267(6) 0.1317(6) 0.0240(15) Uani 1 1 d . . . . .
C93 C 0.2693(6) 0.6493(7) 0.1272(6) 0.0259(16) Uani 1 1 d . . . . .
C94 C 0.2738(6) 0.5619(7) 0.1926(6) 0.0256(15) Uani 1 1 d . . . . .
C95 C 0.3782(6) 0.5574(6) 0.2684(6) 0.0213(14) 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
Fe01 C100 2.080(8) . ?
Fe01 C101 2.080(8) . ?
Fe01 C102 2.081(8) . ?
Fe01 C103 2.080(8) . ?
Fe01 C104 2.076(8) . ?
Fe01 C105 2.088(8) . ?
Fe01 C106 2.088(9) . ?
Fe01 C107 2.074(9) . ?
Fe01 C108 2.081(8) . ?
Fe01 C109 2.073(8) . ?
C100 H100 0.9500 . ?
C100 C101 1.392(13) . ?
C100 C104 1.404(12) . ?
C101 H101 0.9500 . ?
C101 C102 1.394(14) . ?
C102 H102 0.9500 . ?
C102 C103 1.396(15) . ?
C103 H103 0.9500 . ?
C103 C104 1.410(15) . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C105 C106 1.384(15) . ?
C105 C109 1.400(14) . ?
C106 H106 0.9500 . ?
C106 C107 1.419(13) . ?
C107 H107 0.9500 . ?
C107 C108 1.377(15) . ?
C108 H108 0.9500 . ?
C108 C109 1.404(15) . ?
C109 H109 0.9500 . ?
Al1 F1 1.681(4) . ?
Al1 O1 1.743(5) . ?
Al1 O2 1.732(4) . ?
Al1 O3 1.739(5) . ?
F11 C11 1.330(8) . ?
F12 C12 1.338(8) . ?
F13 C13 1.323(8) . ?
F14 C14 1.331(8) . ?
F15 C15 1.358(8) . ?
F21 C21 1.333(7) . ?
F22 C22 1.351(8) . ?
F23 C23 1.338(8) . ?
F24 C24 1.339(7) . ?
F25 C25 1.343(8) . ?
F31 C31 1.329(8) . ?
F32 C32 1.343(8) . ?
F33 C33 1.341(8) . ?
F34 C34 1.350(9) . ?
F35 C35 1.324(8) . ?
F41 C41 1.333(7) . ?
F42 C42 1.330(8) . ?
F43 C43 1.343(7) . ?
F44 C44 1.345(7) . ?
F45 C45 1.336(7) . ?
F51 C51 1.340(7) . ?
F52 C52 1.343(8) . ?
F53 C53 1.325(8) . ?
F54 C54 1.339(7) . ?
F55 C55 1.350(8) . ?
F61 C61 1.333(7) . ?
F62 C62 1.320(8) . ?
F63 C63 1.329(8) . ?
F64 C64 1.343(8) . ?
F65 C65 1.336(8) . ?
F71 C71 1.324(8) . ?
F72 C72 1.347(8) . ?
F73 C73 1.342(7) . ?
F74 C74 1.346(8) . ?
F75 C75 1.361(8) . ?
F81 C81 1.345(7) . ?
F82 C82 1.337(8) . ?
F83 C83 1.337(8) . ?
F84 C84 1.352(8) . ?
F85 C85 1.350(8) . ?
F91 C91 1.354(8) . ?
F92 C92 1.341(8) . ?
F93 C93 1.349(8) . ?
F94 C94 1.347(8) . ?
F95 C95 1.336(8) . ?
O1 C1 1.401(7) . ?
O2 C2 1.388(7) . ?
O3 C3 1.386(7) . ?
C1 C10 1.561(8) . ?
C1 C20 1.550(9) . ?
C1 C30 1.541(9) . ?
C2 C40 1.566(8) . ?
C2 C50 1.556(9) . ?
C2 C60 1.557(9) . ?
C3 C70 1.559(8) . ?
C3 C80 1.536(9) . ?
C3 C90 1.558(9) . ?
C10 C11 1.407(10) . ?
C10 C15 1.381(9) . ?
C11 C12 1.378(10) . ?
C12 C13 1.376(10) . ?
C13 C14 1.397(10) . ?
C14 C15 1.369(9) . ?
C20 C21 1.386(9) . ?
C20 C25 1.390(9) . ?
C21 C22 1.381(10) . ?
C22 C23 1.363(10) . ?
C23 C24 1.377(10) . ?
C24 C25 1.379(10) . ?
C30 C31 1.404(9) . ?
C30 C35 1.402(10) . ?
C31 C32 1.375(10) . ?
C32 C33 1.368(12) . ?
C33 C34 1.367(12) . ?
C34 C35 1.386(10) . ?
C40 C41 1.393(9) . ?
C40 C45 1.389(9) . ?
C41 C42 1.387(9) . ?
C42 C43 1.374(10) . ?
C43 C44 1.354(10) . ?
C44 C45 1.373(9) . ?
C50 C51 1.389(10) . ?
C50 C55 1.385(9) . ?
C51 C52 1.372(9) . ?
C52 C53 1.372(9) . ?
C53 C54 1.385(10) . ?
C54 C55 1.374(10) . ?
C60 C61 1.392(9) . ?
C60 C65 1.387(9) . ?
C61 C62 1.386(10) . ?
C62 C63 1.367(10) . ?
C63 C64 1.391(11) . ?
C64 C65 1.375(10) . ?
C70 C71 1.418(9) . ?
C70 C75 1.378(9) . ?
C71 C72 1.368(9) . ?
C72 C73 1.376(11) . ?
C73 C74 1.359(11) . ?
C74 C75 1.375(9) . ?
C80 C81 1.395(10) . ?
C80 C85 1.395(9) . ?
C81 C82 1.349(10) . ?
C82 C83 1.393(10) . ?
C83 C84 1.359(11) . ?
C84 C85 1.372(10) . ?
C90 C91 1.388(9) . ?
C90 C95 1.389(10) . ?
C91 C92 1.384(10) . ?
C92 C93 1.357(11) . ?
C93 C94 1.375(10) . ?
C94 C95 1.383(10) . ?

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
C100 Fe01 C101 39.1(4) . . ?
C100 Fe01 C102 65.3(4) . . ?
C100 Fe01 C103 65.6(4) . . ?
C100 Fe01 C105 132.7(4) . . ?
C100 Fe01 C106 111.4(4) . . ?
C100 Fe01 C108 149.0(4) . . ?
C101 Fe01 C102 39.1(4) . . ?
C101 Fe01 C105 112.4(4) . . ?
C101 Fe01 C106 119.4(4) . . ?
C101 Fe01 C108 170.5(5) . . ?
C102 Fe01 C105 120.6(4) . . ?
C102 Fe01 C106 151.0(4) . . ?
C103 Fe01 C101 65.9(4) . . ?
C103 Fe01 C102 39.2(4) . . ?
C103 Fe01 C105 151.3(4) . . ?
C103 Fe01 C106 168.6(5) . . ?
C103 Fe01 C108 110.7(4) . . ?
C104 Fe01 C100 39.5(3) . . ?
C104 Fe01 C101 66.6(4) . . ?
C104 Fe01 C102 66.4(4) . . ?
C104 Fe01 C103 39.7(4) . . ?
C104 Fe01 C105 168.7(4) . . ?
C104 Fe01 C106 131.0(4) . . ?
C104 Fe01 C108 117.1(4) . . ?
C105 Fe01 C106 38.7(4) . . ?
C107 Fe01 C100 118.3(4) . . ?
C107 Fe01 C101 150.2(4) . . ?
C107 Fe01 C102 168.5(4) . . ?
C107 Fe01 C103 130.6(4) . . ?
C107 Fe01 C104 108.9(4) . . ?
C107 Fe01 C105 66.0(4) . . ?
C107 Fe01 C106 39.9(4) . . ?
C107 Fe01 C108 38.7(4) . . ?
C108 Fe01 C102 132.8(4) . . ?
C108 Fe01 C105 65.9(3) . . ?
C108 Fe01 C106 65.7(4) . . ?
C109 Fe01 C100 170.4(4) . . ?
C109 Fe01 C101 133.3(4) . . ?
C109 Fe01 C102 112.5(4) . . ?
C109 Fe01 C103 119.3(4) . . ?
C109 Fe01 C104 149.5(4) . . ?
C109 Fe01 C105 39.3(4) . . ?
C109 Fe01 C106 65.6(4) . . ?
C109 Fe01 C107 65.8(4) . . ?
C109 Fe01 C108 39.5(4) . . ?
Fe01 C100 H100 125.7 . . ?
C101 C100 Fe01 70.5(5) . . ?
C101 C100 H100 125.3 . . ?
C101 C100 C104 109.4(8) . . ?
C104 C100 Fe01 70.1(5) . . ?
C104 C100 H100 125.3 . . ?
Fe01 C101 H101 124.4 . . ?
C100 C101 Fe01 70.4(5) . . ?
C100 C101 H101 126.3 . . ?
C100 C101 C102 107.4(9) . . ?
C102 C101 Fe01 70.5(5) . . ?
C102 C101 H101 126.3 . . ?
Fe01 C102 H102 125.1 . . ?
C101 C102 Fe01 70.4(5) . . ?
C101 C102 H102 125.8 . . ?
C101 C102 C103 108.5(9) . . ?
C103 C102 Fe01 70.4(5) . . ?
C103 C102 H102 125.8 . . ?
Fe01 C103 H103 125.3 . . ?
C102 C103 Fe01 70.4(5) . . ?
C102 C103 H103 125.8 . . ?
C102 C103 C104 108.4(8) . . ?
C104 C103 Fe01 70.0(5) . . ?
C104 C103 H103 125.8 . . ?
Fe01 C104 H104 124.1 . . ?
C100 C104 Fe01 70.4(5) . . ?
C100 C104 C103 106.3(9) . . ?
C100 C104 H104 126.8 . . ?
C103 C104 Fe01 70.3(5) . . ?
C103 C104 H104 126.8 . . ?
Fe01 C105 H105 125.2 . . ?
C106 C105 Fe01 70.7(5) . . ?
C106 C105 H105 126.0 . . ?
C106 C105 C109 108.1(9) . . ?
C109 C105 Fe01 69.8(5) . . ?
C109 C105 H105 126.0 . . ?
Fe01 C106 H106 125.4 . . ?
C105 C106 Fe01 70.6(5) . . ?
C105 C106 H106 126.1 . . ?
C105 C106 C107 107.9(9) . . ?
C107 C106 Fe01 69.5(5) . . ?
C107 C106 H106 126.1 . . ?
Fe01 C107 H107 124.0 . . ?
C106 C107 Fe01 70.6(5) . . ?
C106 C107 H107 126.1 . . ?
C108 C107 Fe01 70.9(6) . . ?
C108 C107 C106 107.9(9) . . ?
C108 C107 H107 126.1 . . ?
Fe01 C108 H108 125.4 . . ?
C107 C108 Fe01 70.4(5) . . ?
C107 C108 H108 125.9 . . ?
C107 C108 C109 108.2(8) . . ?
C109 C108 Fe01 69.9(5) . . ?
C109 C108 H108 125.9 . . ?
Fe01 C109 H109 124.1 . . ?
C105 C109 Fe01 70.9(5) . . ?
C105 C109 C108 107.9(9) . . ?
C105 C109 H109 126.0 . . ?
C108 C109 Fe01 70.6(5) . . ?
C108 C109 H109 126.0 . . ?
F1 Al1 O1 109.4(2) . . ?
F1 Al1 O2 108.4(2) . . ?
F1 Al1 O3 109.1(2) . . ?
O2 Al1 O1 109.5(2) . . ?
O2 Al1 O3 110.6(2) . . ?
O3 Al1 O1 109.9(2) . . ?
C1 O1 Al1 132.8(4) . . ?
C2 O2 Al1 136.7(4) . . ?
C3 O3 Al1 136.4(4) . . ?
O1 C1 C10 107.7(5) . . ?
O1 C1 C20 106.0(5) . . ?
O1 C1 C30 111.3(5) . . ?
C20 C1 C10 111.2(5) . . ?
C30 C1 C10 106.3(5) . . ?
C30 C1 C20 114.3(5) . . ?
O2 C2 C40 108.0(5) . . ?
O2 C2 C50 105.7(5) . . ?
O2 C2 C60 112.0(5) . . ?
C50 C2 C40 113.2(5) . . ?
C50 C2 C60 112.4(5) . . ?
C60 C2 C40 105.5(5) . . ?
O3 C3 C70 107.8(5) . . ?
O3 C3 C80 106.0(5) . . ?
O3 C3 C90 111.8(5) . . ?
C80 C3 C70 113.8(5) . . ?
C80 C3 C90 112.4(5) . . ?
C90 C3 C70 105.1(5) . . ?
C11 C10 C1 119.7(5) . . ?
C15 C10 C1 125.9(6) . . ?
C15 C10 C11 114.4(6) . . ?
F11 C11 C10 121.0(6) . . ?
F11 C11 C12 116.8(6) . . ?
C12 C11 C10 122.1(6) . . ?
F12 C12 C11 119.5(6) . . ?
F12 C12 C13 119.5(6) . . ?
C13 C12 C11 121.0(6) . . ?
F13 C13 C12 120.8(6) . . ?
F13 C13 C14 120.5(6) . . ?
C12 C13 C14 118.6(6) . . ?
F14 C14 C13 120.1(6) . . ?
F14 C14 C15 121.3(6) . . ?
C15 C14 C13 118.6(6) . . ?
F15 C15 C10 121.1(6) . . ?
F15 C15 C14 113.7(6) . . ?
C14 C15 C10 125.1(6) . . ?
C21 C20 C1 118.3(5) . . ?
C21 C20 C25 115.3(6) . . ?
C25 C20 C1 125.0(6) . . ?
F21 C21 C20 121.2(6) . . ?
F21 C21 C22 116.3(6) . . ?
C22 C21 C20 122.4(6) . . ?
F22 C22 C21 119.4(6) . . ?
F22 C22 C23 119.8(6) . . ?
C23 C22 C21 120.7(6) . . ?
F23 C23 C22 120.5(6) . . ?
F23 C23 C24 120.7(6) . . ?
C22 C23 C24 118.7(6) . . ?
F24 C24 C23 120.4(6) . . ?
F24 C24 C25 119.5(6) . . ?
C23 C24 C25 120.1(6) . . ?
F25 C25 C20 122.1(6) . . ?
F25 C25 C24 115.3(5) . . ?
C24 C25 C20 122.7(6) . . ?
C31 C30 C1 121.4(6) . . ?
C35 C30 C1 123.5(6) . . ?
C35 C30 C31 115.1(6) . . ?
F31 C31 C30 119.3(6) . . ?
F31 C31 C32 117.4(6) . . ?
C32 C31 C30 123.3(7) . . ?
F32 C32 C31 119.6(7) . . ?
F32 C32 C33 120.7(7) . . ?
C33 C32 C31 119.7(7) . . ?
F33 C33 C32 119.9(7) . . ?
F33 C33 C34 121.0(8) . . ?
C34 C33 C32 119.1(7) . . ?
F34 C34 C33 120.0(7) . . ?
F34 C34 C35 118.5(7) . . ?
C33 C34 C35 121.5(7) . . ?
F35 C35 C30 123.2(6) . . ?
F35 C35 C34 115.7(6) . . ?
C34 C35 C30 121.2(6) . . ?
C41 C40 C2 118.6(5) . . ?
C45 C40 C2 126.1(5) . . ?
C45 C40 C41 115.3(6) . . ?
F41 C41 C40 121.9(5) . . ?
F41 C41 C42 115.6(6) . . ?
C42 C41 C40 122.5(6) . . ?
F42 C42 C41 119.8(6) . . ?
F42 C42 C43 120.7(6) . . ?
C43 C42 C41 119.5(6) . . ?
F43 C43 C42 119.3(6) . . ?
F43 C43 C44 121.4(6) . . ?
C44 C43 C42 119.4(6) . . ?
F44 C44 C43 119.9(6) . . ?
F44 C44 C45 119.2(6) . . ?
C43 C44 C45 120.9(6) . . ?
F45 C45 C40 121.3(5) . . ?
F45 C45 C44 116.4(6) . . ?
C44 C45 C40 122.4(6) . . ?
C51 C50 C2 119.6(5) . . ?
C55 C50 C2 124.8(6) . . ?
C55 C50 C51 114.6(6) . . ?
F51 C51 C50 120.4(6) . . ?
F51 C51 C52 116.3(6) . . ?
C52 C51 C50 123.2(6) . . ?
F52 C52 C51 120.0(6) . . ?
F52 C52 C53 119.3(6) . . ?
C53 C52 C51 120.7(6) . . ?
F53 C53 C52 120.8(6) . . ?
F53 C53 C54 121.3(6) . . ?
C52 C53 C54 117.9(6) . . ?
F54 C54 C53 120.2(6) . . ?
F54 C54 C55 119.6(6) . . ?
C55 C54 C53 120.2(6) . . ?
F55 C55 C50 122.4(6) . . ?
F55 C55 C54 114.3(5) . . ?
C54 C55 C50 123.3(6) . . ?
C61 C60 C2 124.1(5) . . ?
C65 C60 C2 120.8(6) . . ?
C65 C60 C61 115.0(6) . . ?
F61 C61 C60 122.3(6) . . ?
F61 C61 C62 115.3(6) . . ?
C62 C61 C60 122.4(6) . . ?
F62 C62 C61 120.4(6) . . ?
F62 C62 C63 118.9(6) . . ?
C63 C62 C61 120.7(7) . . ?
F63 C63 C62 121.5(7) . . ?
F63 C63 C64 119.9(6) . . ?
C62 C63 C64 118.6(7) . . ?
F64 C64 C63 119.8(6) . . ?
F64 C64 C65 120.7(6) . . ?
C65 C64 C63 119.5(6) . . ?
F65 C65 C60 119.5(6) . . ?
F65 C65 C64 116.7(6) . . ?
C64 C65 C60 123.7(6) . . ?
C71 C70 C3 117.0(6) . . ?
C75 C70 C3 128.1(6) . . ?
C75 C70 C71 114.9(6) . . ?
F71 C71 C70 121.2(6) . . ?
F71 C71 C72 117.2(6) . . ?
C72 C71 C70 121.6(6) . . ?
F72 C72 C71 119.1(7) . . ?
F72 C72 C73 119.9(6) . . ?
C71 C72 C73 121.0(6) . . ?
F73 C73 C72 120.1(7) . . ?
F73 C73 C74 121.2(7) . . ?
C74 C73 C72 118.7(6) . . ?
F74 C74 C73 119.8(6) . . ?
F74 C74 C75 119.6(6) . . ?
C73 C74 C75 120.6(6) . . ?
F75 C75 C70 120.9(5) . . ?
F75 C75 C74 115.9(6) . . ?
C74 C75 C70 123.2(6) . . ?
C81 C80 C3 118.9(5) . . ?
C85 C80 C3 125.1(6) . . ?
C85 C80 C81 114.4(6) . . ?
F81 C81 C80 119.5(6) . . ?
F81 C81 C82 116.2(6) . . ?
C82 C81 C80 124.2(6) . . ?
F82 C82 C81 121.1(6) . . ?
F82 C82 C83 119.3(6) . . ?
C81 C82 C83 119.4(7) . . ?
F83 C83 C82 119.5(6) . . ?
F83 C83 C84 121.9(6) . . ?
C84 C83 C82 118.6(6) . . ?
F84 C84 C83 119.4(7) . . ?
F84 C84 C85 119.4(7) . . ?
C83 C84 C85 121.2(6) . . ?
F85 C85 C80 122.0(6) . . ?
F85 C85 C84 115.8(6) . . ?
C84 C85 C80 122.2(7) . . ?
C91 C90 C3 120.4(6) . . ?
C91 C90 C95 114.7(6) . . ?
C95 C90 C3 124.9(6) . . ?
F91 C91 C90 118.8(6) . . ?
F91 C91 C92 117.1(6) . . ?
C92 C91 C90 124.0(6) . . ?
F92 C92 C91 119.9(7) . . ?
F92 C92 C93 121.1(6) . . ?
C93 C92 C91 119.0(6) . . ?
F93 C93 C92 120.3(6) . . ?
F93 C93 C94 120.3(7) . . ?
C92 C93 C94 119.4(6) . . ?
F94 C94 C93 119.4(6) . . ?
F94 C94 C95 120.0(6) . . ?
C93 C94 C95 120.6(7) . . ?
F95 C95 C90 123.2(6) . . ?
F95 C95 C94 114.8(6) . . ?
C94 C95 C90 122.0(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane / Hexane'
####################################################################### 
# 
# 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_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1818684'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H16 Al F45 O4'
_chemical_formula_weight         1778.79

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'
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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9745(6)
_cell_length_b                   14.9114(7)
_cell_length_c                   32.7214(15)
_cell_angle_alpha                84.388(2)
_cell_angle_beta                 88.756(2)
_cell_angle_gamma                88.372(2)
_cell_volume                     6296.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9238
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      29.69

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3496
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6971
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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 Venture D8 CMOS'
_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            351222
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         30.25
_reflns_number_total             36947
_reflns_number_gt                22738
_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-2013 (Sheldrick 2013)'
_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)+(0.0563P)²+16.7109P] 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         36947
_refine_ls_number_parameters     2127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1762
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
C1 C 0.2466(3) 0.1621(2) 0.34060(10) 0.0232(7) Uani 1 1 d . . .
C2 C 0.2557(2) 0.4938(2) 0.36073(9) 0.0149(6) Uani 1 1 d . . .
C3 C 0.2982(2) 0.2473(2) 0.48554(9) 0.0147(6) Uani 1 1 d . . .
C4 C 0.7979(2) 0.26451(19) 0.01349(9) 0.0104(5) Uani 1 1 d . . .
C5 C 0.7598(2) 0.3317(2) 0.16222(9) 0.0135(6) Uani 1 1 d . . .
C6 C 0.7243(2) 0.00564(19) 0.12845(9) 0.0126(6) Uani 1 1 d . . .
C10 C 0.3457(3) 0.1092(2) 0.35455(10) 0.0262(8) Uani 1 1 d . . .
C11 C 0.4274(3) 0.1538(3) 0.36945(11) 0.0307(8) Uani 1 1 d . . .
C12 C 0.5201(3) 0.1123(3) 0.38035(12) 0.0389(10) Uani 1 1 d . . .
C13 C 0.5354(4) 0.0220(3) 0.37695(12) 0.0410(11) Uani 1 1 d . . .
C14 C 0.4575(4) -0.0248(3) 0.36264(13) 0.0431(12) Uani 1 1 d . . .
C15 C 0.3654(3) 0.0178(3) 0.35110(11) 0.0331(9) Uani 1 1 d . . .
C20 C 0.2637(3) 0.2134(2) 0.29760(10) 0.0235(7) Uani 1 1 d . . .
C21 C 0.1854(3) 0.2703(2) 0.28084(11) 0.0269(8) Uani 1 1 d . . .
C22 C 0.1908(3) 0.3189(2) 0.24284(11) 0.0304(8) Uani 1 1 d . . .
C23 C 0.2814(4) 0.3148(3) 0.22018(11) 0.0336(9) Uani 1 1 d . . .
C24 C 0.3609(3) 0.2613(3) 0.23521(11) 0.0320(9) Uani 1 1 d . . .
C25 C 0.3520(3) 0.2104(2) 0.27268(11) 0.0279(8) Uani 1 1 d . . .
C30 C 0.1547(3) 0.0971(2) 0.33992(11) 0.0251(8) Uani 1 1 d . . .
C31 C 0.1127(4) 0.0611(3) 0.37690(12) 0.0351(9) Uani 1 1 d . . .
C32 C 0.0256(4) 0.0103(3) 0.38034(14) 0.0442(11) Uani 1 1 d . . .
C33 C -0.0247(4) -0.0069(3) 0.34580(16) 0.0493(12) Uani 1 1 d . . .
C34 C 0.0148(4) 0.0253(3) 0.30814(14) 0.0450(11) Uani 1 1 d . . .
C35 C 0.1042(4) 0.0732(3) 0.30563(12) 0.0350(9) Uani 1 1 d . . .
C40 C 0.2039(2) 0.5143(2) 0.31801(10) 0.0164(6) Uani 1 1 d . . .
C41 C 0.0974(3) 0.5054(2) 0.31699(10) 0.0184(6) Uani 1 1 d . . .
C42 C 0.0412(3) 0.5254(2) 0.28172(11) 0.0240(7) Uani 1 1 d . . .
C43 C 0.0914(3) 0.5537(2) 0.24561(11) 0.0265(8) Uani 1 1 d . . .
C44 C 0.1954(3) 0.5653(2) 0.24544(10) 0.0260(8) Uani 1 1 d . . .
C45 C 0.2501(3) 0.5476(2) 0.28129(10) 0.0203(7) Uani 1 1 d . . .
C50 C 0.2109(2) 0.5710(2) 0.38520(9) 0.0155(6) Uani 1 1 d . . .
C51 C 0.2281(3) 0.6604(2) 0.37107(10) 0.0196(7) Uani 1 1 d . . .
C52 C 0.1841(3) 0.7323(2) 0.38884(11) 0.0246(7) Uani 1 1 d . . .
C53 C 0.1191(3) 0.7172(2) 0.42237(11) 0.0256(8) Uani 1 1 d . . .
C54 C 0.1006(2) 0.6301(2) 0.43760(10) 0.0219(7) Uani 1 1 d . . .
C55 C 0.1455(2) 0.5587(2) 0.41929(9) 0.0174(6) Uani 1 1 d . . .
C60 C 0.3749(2) 0.4929(2) 0.35817(9) 0.0154(6) Uani 1 1 d . . .
C61 C 0.4246(3) 0.4327(2) 0.33378(10) 0.0202(7) Uani 1 1 d . . .
C62 C 0.5300(3) 0.4187(3) 0.33249(11) 0.0271(8) Uani 1 1 d . . .
C63 C 0.5915(3) 0.4679(3) 0.35537(12) 0.0296(9) Uani 1 1 d . . .
C64 C 0.5459(3) 0.5282(3) 0.37933(12) 0.0287(8) Uani 1 1 d . . .
C65 C 0.4399(3) 0.5383(2) 0.38132(11) 0.0229(7) Uani 1 1 d . . .
C70 C 0.2406(2) 0.2921(2) 0.52143(9) 0.0159(6) Uani 1 1 d . . .
C71 C 0.2347(2) 0.3858(2) 0.51792(10) 0.0203(7) Uani 1 1 d . . .
C72 C 0.1897(3) 0.4349(2) 0.54734(12) 0.0256(8) Uani 1 1 d . . .
C73 C 0.1517(3) 0.3905(3) 0.58320(12) 0.0295(8) Uani 1 1 d . . .
C74 C 0.1590(3) 0.2983(3) 0.58872(11) 0.0276(8) Uani 1 1 d . . .
C75 C 0.2033(2) 0.2497(2) 0.55846(10) 0.0210(7) Uani 1 1 d . . .
C80 C 0.2902(2) 0.1442(2) 0.48727(9) 0.0158(6) Uani 1 1 d . . .
C81 C 0.1974(2) 0.1001(2) 0.49527(11) 0.0211(7) Uani 1 1 d . . .
C82 C 0.1884(3) 0.0080(2) 0.49606(12) 0.0247(7) Uani 1 1 d . . .
C83 C 0.2723(3) -0.0444(2) 0.48619(11) 0.0225(7) Uani 1 1 d . . .
C84 C 0.3638(2) -0.0039(2) 0.47545(10) 0.0173(6) Uani 1 1 d . . .
C85 C 0.3715(2) 0.0883(2) 0.47589(9) 0.0156(6) Uani 1 1 d . . .
C90 C 0.4115(2) 0.2730(2) 0.49177(9) 0.0149(6) Uani 1 1 d . . .
C91 C 0.4702(2) 0.3273(2) 0.46432(10) 0.0191(7) Uani 1 1 d . . .
C92 C 0.5708(3) 0.3478(2) 0.47210(10) 0.0227(7) Uani 1 1 d . . .
C93 C 0.6159(2) 0.3148(2) 0.50834(10) 0.0199(7) Uani 1 1 d . . .
C94 C 0.5598(2) 0.2615(2) 0.53675(9) 0.0160(6) Uani 1 1 d . . .
C95 C 0.4603(2) 0.2420(2) 0.52832(9) 0.0145(6) Uani 1 1 d . . .
C100 C 0.9132(2) 0.23520(19) 0.01095(9) 0.0111(5) Uani 1 1 d . . .
C101 C 0.9693(2) 0.1898(2) 0.04269(9) 0.0141(6) Uani 1 1 d . . .
C102 C 1.0726(2) 0.1675(2) 0.03795(9) 0.0156(6) Uani 1 1 d . . .
C103 C 1.1234(2) 0.1888(2) 0.00114(9) 0.0140(6) Uani 1 1 d . . .
C104 C 1.0709(2) 0.23529(19) -0.03081(9) 0.0136(6) Uani 1 1 d . . .
C105 C 0.9684(2) 0.25700(19) -0.02545(9) 0.0115(6) Uani 1 1 d . . .
C110 C 0.7495(2) 0.21803(19) -0.02189(9) 0.0116(6) Uani 1 1 d . . .
C111 C 0.7426(2) 0.1244(2) -0.01596(9) 0.0141(6) Uani 1 1 d . . .
C112 C 0.7025(2) 0.0738(2) -0.04452(10) 0.0167(6) Uani 1 1 d . . .
C113 C 0.6688(2) 0.1148(2) -0.08117(10) 0.0181(6) Uani 1 1 d . . .
C114 C 0.6780(2) 0.2066(2) -0.08950(10) 0.0184(6) Uani 1 1 d . . .
C115 C 0.7189(2) 0.2567(2) -0.06040(9) 0.0144(6) Uani 1 1 d . . .
C120 C 0.7872(2) 0.36921(19) 0.00914(9) 0.0114(6) Uani 1 1 d . . .
C121 C 0.6956(2) 0.4141(2) -0.00232(9) 0.0139(6) Uani 1 1 d . . .
C122 C 0.6831(2) 0.5069(2) -0.00525(10) 0.0172(6) Uani 1 1 d . . .
C123 C 0.7627(3) 0.5584(2) 0.00614(10) 0.0187(7) Uani 1 1 d . . .
C124 C 0.8523(2) 0.5159(2) 0.02021(10) 0.0160(6) Uani 1 1 d . . .
C125 C 0.8636(2) 0.4234(2) 0.02177(9) 0.0132(6) Uani 1 1 d . . .
C130 C 0.8637(2) 0.3756(2) 0.14827(9) 0.0164(6) Uani 1 1 d . . .
C131 C 0.9495(3) 0.3182(2) 0.14414(10) 0.0206(7) Uani 1 1 d . . .
C132 C 1.0446(3) 0.3497(3) 0.13061(11) 0.0297(8) Uani 1 1 d . . .
C133 C 1.0585(3) 0.4404(3) 0.12176(11) 0.0331(9) Uani 1 1 d . . .
C134 C 0.9771(3) 0.4989(3) 0.12719(11) 0.0281(8) Uani 1 1 d . . .
C135 C 0.8820(3) 0.4667(2) 0.14015(10) 0.0212(7) Uani 1 1 d . . .
C140 C 0.7691(2) 0.2895(2) 0.20723(9) 0.0153(6) Uani 1 1 d . . .
C141 C 0.8254(3) 0.3288(2) 0.23572(10) 0.0222(7) Uani 1 1 d . . .
C142 C 0.8317(3) 0.2934(3) 0.27652(10) 0.0277(8) Uani 1 1 d . . .
C143 C 0.7808(3) 0.2159(3) 0.28952(10) 0.0275(8) Uani 1 1 d . . .
C144 C 0.7210(3) 0.1776(2) 0.26266(10) 0.0240(7) Uani 1 1 d . . .
C145 C 0.7147(2) 0.2144(2) 0.22235(9) 0.0172(6) Uani 1 1 d . . .
C150 C 0.6670(2) 0.3998(2) 0.15842(9) 0.0141(6) Uani 1 1 d . . .
C151 C 0.5996(3) 0.4220(2) 0.18959(9) 0.0190(7) Uani 1 1 d . . .
C152 C 0.5113(3) 0.4754(2) 0.18248(11) 0.0244(7) Uani 1 1 d . . .
C153 C 0.4888(3) 0.5111(2) 0.14328(12) 0.0267(8) Uani 1 1 d . . .
C154 C 0.5559(3) 0.4939(2) 0.11162(10) 0.0228(7) Uani 1 1 d . . .
C155 C 0.6414(2) 0.4388(2) 0.11958(10) 0.0168(6) Uani 1 1 d . . .
C160 C 0.8427(2) -0.00296(19) 0.13134(9) 0.0136(6) Uani 1 1 d . . .
C161 C 0.8954(2) 0.0363(2) 0.16147(9) 0.0171(6) Uani 1 1 d . . .
C162 C 1.0009(3) 0.0338(2) 0.16380(10) 0.0206(7) Uani 1 1 d . . .
C163 C 1.0596(2) -0.0065(2) 0.13471(11) 0.0215(7) Uani 1 1 d . . .
C164 C 1.0114(2) -0.0424(2) 0.10357(10) 0.0198(7) Uani 1 1 d . . .
C165 C 0.9053(2) -0.0396(2) 0.10185(10) 0.0160(6) Uani 1 1 d . . .
C170 C 0.6643(2) -0.0144(2) 0.17030(9) 0.0159(6) Uani 1 1 d . . .
C171 C 0.7018(3) -0.0577(2) 0.20695(10) 0.0223(7) Uani 1 1 d . . .
C172 C 0.6401(3) -0.0700(2) 0.24233(10) 0.0295(9) Uani 1 1 d . . .
C173 C 0.5387(3) -0.0437(3) 0.24159(11) 0.0328(9) Uani 1 1 d . . .
C174 C 0.4974(3) -0.0045(2) 0.20565(11) 0.0270(8) Uani 1 1 d . . .
C175 C 0.5595(3) 0.0079(2) 0.17075(10) 0.0196(7) Uani 1 1 d . . .
C180 C 0.6804(2) -0.0659(2) 0.10239(9) 0.0130(6) Uani 1 1 d . . .
C181 C 0.6977(2) -0.1572(2) 0.11455(9) 0.0158(6) Uani 1 1 d . . .
C182 C 0.6561(2) -0.2253(2) 0.09501(10) 0.0165(6) Uani 1 1 d . . .
C183 C 0.5943(2) -0.2038(2) 0.06195(10) 0.0165(6) Uani 1 1 d . . .
C184 C 0.5764(2) -0.1147(2) 0.04847(9) 0.0145(6) Uani 1 1 d . . .
C185 C 0.6176(2) -0.04689(19) 0.06869(9) 0.0125(6) Uani 1 1 d . . .
C190 C 0.0126(2) 0.3134(2) 0.45203(9) 0.0174(6) Uani 1 1 d . . .
H19A H -0.0076 0.3779 0.4522 0.021 Uiso 1 1 calc R . .
H19B H 0.0564 0.2951 0.4759 0.021 Uiso 1 1 calc R . .
C191 C -0.0807(3) 0.2560(3) 0.45248(11) 0.0277(8) Uani 1 1 d . . .
H19C H -0.1353 0.2763 0.4713 0.033 Uiso 1 1 calc R . .
H19D H -0.0630 0.1917 0.4603 0.033 Uiso 1 1 calc R . .
C192 C -0.1125(3) 0.2723(4) 0.40772(13) 0.0503(13) Uani 1 1 d . . .
H19E H -0.1546 0.2224 0.4000 0.060 Uiso 1 1 calc R . .
H19F H -0.1526 0.3297 0.4028 0.060 Uiso 1 1 calc R . .
C193 C -0.0119(3) 0.2763(3) 0.38387(11) 0.0249(7) Uani 1 1 d . . .
H19G H 0.0044 0.2180 0.3728 0.030 Uiso 1 1 calc R . .
H19H H -0.0153 0.3242 0.3607 0.030 Uiso 1 1 calc R . .
C194 C 0.4921(2) 0.2468(2) 0.12666(10) 0.0174(6) Uani 1 1 d . . .
H19I H 0.4975 0.3055 0.1382 0.021 Uiso 1 1 calc R . .
H19J H 0.5052 0.1978 0.1487 0.021 Uiso 1 1 calc R . .
C195 C 0.3865(3) 0.2383(3) 0.10854(12) 0.0347(9) Uani 1 1 d . . .
H19K H 0.3422 0.1996 0.1274 0.042 Uiso 1 1 calc R . .
H19L H 0.3521 0.2982 0.1030 0.042 Uiso 1 1 calc R . .
C196 C 0.4081(3) 0.1957(3) 0.06885(11) 0.0258(8) Uani 1 1 d . . .
H19M H 0.4154 0.1293 0.0739 0.031 Uiso 1 1 calc R . .
H19N H 0.3526 0.2111 0.0489 0.031 Uiso 1 1 calc R . .
C197 C 0.5080(2) 0.2368(2) 0.05391(9) 0.0167(6) Uani 1 1 d . . .
H19O H 0.5449 0.1989 0.0348 0.020 Uiso 1 1 calc R . .
H19P H 0.4962 0.2980 0.0399 0.020 Uiso 1 1 calc R . .
C200 C 0.0787(4) 0.7806(3) 0.20494(15) 0.0456(11) Uani 1 1 d . . .
C201 C 0.1604(4) 0.8049(3) 0.22713(19) 0.0593(14) Uani 1 1 d . . .
H201 H 0.2251 0.8157 0.2137 0.071 Uiso 1 1 calc R . .
C202 C 0.1497(5) 0.8140(4) 0.2692(2) 0.0704(18) Uani 1 1 d . . .
H202 H 0.2066 0.8312 0.2842 0.085 Uiso 1 1 calc R . .
C203 C 0.0563(5) 0.7978(4) 0.2885(2) 0.0683(16) Uani 1 1 d . . .
H203 H 0.0491 0.8024 0.3172 0.082 Uiso 1 1 calc R . .
C204 C -0.0257(5) 0.7752(4) 0.26708(18) 0.0610(14) Uani 1 1 d . . .
H204 H -0.0905 0.7652 0.2806 0.073 Uiso 1 1 calc R . .
C205 C -0.0149(4) 0.7668(3) 0.22538(16) 0.0498(12) Uani 1 1 d . . .
H205 H -0.0729 0.7511 0.2106 0.060 Uiso 1 1 calc R . .
C206 C 0.0901(4) 0.7638(3) 0.15991(16) 0.0560(13) Uani 1 1 d . . .
H20A H 0.0221 0.7677 0.1473 0.084 Uiso 1 1 calc R . .
H20B H 0.1210 0.7037 0.1578 0.084 Uiso 1 1 calc R . .
H20C H 0.1346 0.8093 0.1456 0.084 Uiso 1 1 calc R . .
C210 C 0.5581(5) 0.7010(4) 0.2349(2) 0.073(2) Uani 1 1 d . . .
C211 C 0.5482(5) 0.7145(3) 0.27681(18) 0.0573(14) Uani 1 1 d . . .
H211 H 0.4874 0.7427 0.2868 0.069 Uiso 1 1 calc R . .
C212 C 0.6272(7) 0.6867(5) 0.3036(3) 0.094(2) Uani 1 1 d . . .
H212 H 0.6211 0.6989 0.3315 0.113 Uiso 1 1 calc R . .
C213 C 0.7123(7) 0.6427(5) 0.2907(3) 0.102(3) Uani 1 1 d . . .
H213 H 0.7641 0.6207 0.3095 0.122 Uiso 1 1 calc R . .
C214 C 0.7218(5) 0.6308(5) 0.2506(3) 0.082(2) Uani 1 1 d . . .
H214 H 0.7827 0.6008 0.2418 0.099 Uiso 1 1 calc R . .
C215 C 0.6535(5) 0.6575(4) 0.2224(2) 0.0707(17) Uani 1 1 d . . .
H215 H 0.6665 0.6483 0.1944 0.085 Uiso 1 1 calc R . .
C216 C 0.4799(7) 0.7302(5) 0.2067(3) 0.142(5) Uani 1 1 d . . .
H21A H 0.4543 0.6783 0.1942 0.213 Uiso 1 1 calc R . .
H21B H 0.5082 0.7736 0.1852 0.213 Uiso 1 1 calc R . .
H21C H 0.4231 0.7591 0.2212 0.213 Uiso 1 1 calc R . .
O1 O 0.2188(2) 0.22375(16) 0.36792(7) 0.0249(5) Uani 1 1 d . . .
O2 O 0.22731(17) 0.40925(14) 0.37761(7) 0.0177(5) Uani 1 1 d . . .
O3 O 0.25861(16) 0.28368(15) 0.44867(6) 0.0167(4) Uani 1 1 d . . .
O4 O 0.74906(16) 0.23484(14) 0.04990(6) 0.0138(4) Uani 1 1 d . . .
O5 O 0.74274(16) 0.26472(14) 0.13707(6) 0.0153(4) Uani 1 1 d . . .
O6 O 0.70061(16) 0.09275(13) 0.11232(6) 0.0145(4) Uani 1 1 d . . .
O7 O 0.06654(16) 0.29650(16) 0.41319(6) 0.0177(5) Uani 1 1 d . . .
O8 O 0.56638(15) 0.24018(14) 0.09204(6) 0.0136(4) Uani 1 1 d . . .
F11 F 0.42102(18) 0.24345(15) 0.37198(7) 0.0379(5) Uani 1 1 d . . .
F12 F 0.5956(2) 0.1601(2) 0.39393(8) 0.0528(7) Uani 1 1 d . . .
F13 F 0.6244(2) -0.0192(2) 0.38805(9) 0.0646(9) Uani 1 1 d . . .
F14 F 0.4704(2) -0.11361(16) 0.35878(8) 0.0569(8) Uani 1 1 d . . .
F15 F 0.2960(2) -0.03205(14) 0.33446(7) 0.0420(6) Uani 1 1 d . . .
F21 F 0.09416(18) 0.27562(15) 0.30118(7) 0.0358(5) Uani 1 1 d . . .
F22 F 0.1093(2) 0.36624(15) 0.22790(7) 0.0408(6) Uani 1 1 d . . .
F23 F 0.2897(2) 0.36255(16) 0.18343(6) 0.0449(6) Uani 1 1 d . . .
F24 F 0.4500(2) 0.25673(18) 0.21361(7) 0.0463(6) Uani 1 1 d . . .
F25 F 0.43471(18) 0.15761(16) 0.28313(6) 0.0371(5) Uani 1 1 d . . .
F31 F 0.1586(2) 0.07456(17) 0.41223(7) 0.0520(7) Uani 1 1 d . . .
F32 F -0.0102(3) -0.0219(2) 0.41754(9) 0.0689(9) Uani 1 1 d . . .
F33 F -0.1114(3) -0.0535(2) 0.34816(11) 0.0749(10) Uani 1 1 d . . .
F34 F -0.0333(3) 0.0095(2) 0.27424(9) 0.0754(11) Uani 1 1 d . . .
F35 F 0.1402(2) 0.09780(18) 0.26766(7) 0.0521(7) Uani 1 1 d . . .
F41 F 0.04400(14) 0.47808(13) 0.35126(6) 0.0227(4) Uani 1 1 d . . .
F42 F -0.06084(16) 0.51732(15) 0.28322(7) 0.0346(5) Uani 1 1 d . . .
F43 F 0.03826(19) 0.56752(15) 0.21074(7) 0.0386(6) Uani 1 1 d . . .
F44 F 0.24482(19) 0.59329(16) 0.21023(6) 0.0386(6) Uani 1 1 d . . .
F45 F 0.35097(15) 0.56530(14) 0.27853(6) 0.0272(5) Uani 1 1 d . . .
F51 F 0.29280(16) 0.67867(13) 0.33890(6) 0.0264(4) Uani 1 1 d . . .
F52 F 0.20478(18) 0.81692(13) 0.37409(7) 0.0366(5) Uani 1 1 d . . .
F53 F 0.07494(18) 0.78616(15) 0.44017(7) 0.0384(6) Uani 1 1 d . . .
F54 F 0.03904(16) 0.61316(16) 0.47068(6) 0.0320(5) Uani 1 1 d . . .
F55 F 0.12004(15) 0.47681(13) 0.43654(6) 0.0236(4) Uani 1 1 d . . .
F61 F 0.36881(15) 0.38469(14) 0.31016(6) 0.0260(4) Uani 1 1 d . . .
F62 F 0.57216(17) 0.35681(17) 0.30967(7) 0.0391(6) Uani 1 1 d . . .
F63 F 0.69392(16) 0.45499(18) 0.35467(8) 0.0448(6) Uani 1 1 d . . .
F64 F 0.60421(18) 0.57559(16) 0.40258(8) 0.0428(6) Uani 1 1 d . . .
F65 F 0.40342(16) 0.59422(14) 0.40845(7) 0.0323(5) Uani 1 1 d . . .
F71 F 0.27926(15) 0.43378(13) 0.48580(6) 0.0240(4) Uani 1 1 d . . .
F72 F 0.18379(16) 0.52468(14) 0.54159(8) 0.0364(5) Uani 1 1 d . . .
F73 F 0.10807(18) 0.43722(18) 0.61213(8) 0.0463(7) Uani 1 1 d . . .
F74 F 0.12206(18) 0.25461(18) 0.62339(7) 0.0425(6) Uani 1 1 d . . .
F75 F 0.21003(15) 0.16068(14) 0.56801(6) 0.0269(5) Uani 1 1 d . . .
F81 F 0.11075(14) 0.14826(13) 0.50204(7) 0.0268(5) Uani 1 1 d . . .
F82 F 0.09778(16) -0.02990(14) 0.50498(8) 0.0363(6) Uani 1 1 d . . .
F83 F 0.26348(16) -0.13369(13) 0.48612(7) 0.0313(5) Uani 1 1 d . . .
F84 F 0.44541(14) -0.05257(13) 0.46344(6) 0.0230(4) Uani 1 1 d . . .
F85 F 0.46433(13) 0.12141(12) 0.46403(6) 0.0192(4) Uani 1 1 d . . .
F91 F 0.43332(15) 0.36347(14) 0.42844(6) 0.0275(5) Uani 1 1 d . . .
F92 F 0.62527(16) 0.39916(17) 0.44430(7) 0.0386(6) Uani 1 1 d . . .
F93 F 0.71301(15) 0.33472(14) 0.51576(6) 0.0275(5) Uani 1 1 d . . .
F94 F 0.60311(14) 0.22731(13) 0.57181(6) 0.0217(4) Uani 1 1 d . . .
F95 F 0.40991(14) 0.18694(12) 0.55649(5) 0.0193(4) Uani 1 1 d . . .
F101 F 0.92669(14) 0.16726(13) 0.07979(5) 0.0215(4) Uani 1 1 d . . .
F102 F 1.12484(14) 0.12585(14) 0.06964(6) 0.0243(4) Uani 1 1 d . . .
F103 F 1.22349(13) 0.16807(12) -0.00338(6) 0.0192(4) Uani 1 1 d . . .
F104 F 1.11951(14) 0.25896(12) -0.06640(5) 0.0190(4) Uani 1 1 d . . .
F105 F 0.92180(13) 0.30448(12) -0.05704(5) 0.0160(4) Uani 1 1 d . . .
F111 F 0.78119(14) 0.07866(11) 0.01787(5) 0.0173(4) Uani 1 1 d . . .
F112 F 0.69626(15) -0.01550(12) -0.03641(6) 0.0248(4) Uani 1 1 d . . .
F113 F 0.62887(15) 0.06687(14) -0.10901(7) 0.0291(5) Uani 1 1 d . . .
F114 F 0.64762(16) 0.24765(14) -0.12542(6) 0.0290(5) Uani 1 1 d . . .
F115 F 0.72904(14) 0.34456(12) -0.07241(5) 0.0190(4) Uani 1 1 d . . .
F121 F 0.61270(13) 0.36783(12) -0.01059(6) 0.0180(4) Uani 1 1 d . . .
F122 F 0.59467(14) 0.54665(13) -0.01765(6) 0.0250(4) Uani 1 1 d . . .
F123 F 0.75081(15) 0.64789(12) 0.00416(7) 0.0270(5) Uani 1 1 d . . .
F124 F 0.92822(14) 0.56399(12) 0.03355(6) 0.0208(4) Uani 1 1 d . . .
F125 F 0.95189(13) 0.38883(12) 0.03825(5) 0.0168(4) Uani 1 1 d . . .
F131 F 0.94299(15) 0.22976(13) 0.15512(6) 0.0248(4) Uani 1 1 d . . .
F132 F 1.12367(17) 0.29068(19) 0.12678(8) 0.0473(7) Uani 1 1 d . . .
F133 F 1.15026(19) 0.4706(2) 0.10865(8) 0.0533(7) Uani 1 1 d . . .
F134 F 0.98964(19) 0.58763(16) 0.11997(7) 0.0412(6) Uani 1 1 d . . .
F135 F 0.80771(16) 0.52932(13) 0.14563(7) 0.0291(5) Uani 1 1 d . . .
F141 F 0.8721(2) 0.40761(16) 0.22601(6) 0.0390(6) Uani 1 1 d . . .
F142 F 0.8853(2) 0.33576(19) 0.30298(7) 0.0456(7) Uani 1 1 d . . .
F143 F 0.7870(2) 0.18033(17) 0.32873(6) 0.0436(6) Uani 1 1 d . . .
F144 F 0.6668(2) 0.10468(15) 0.27554(7) 0.0436(6) Uani 1 1 d . . .
F145 F 0.64960(16) 0.17493(14) 0.19896(6) 0.0280(5) Uani 1 1 d . . .
F151 F 0.61400(17) 0.39260(14) 0.22908(6) 0.0285(5) Uani 1 1 d . . .
F152 F 0.44812(18) 0.49091(16) 0.21358(7) 0.0376(6) Uani 1 1 d . . .
F153 F 0.40412(18) 0.56252(16) 0.13599(7) 0.0398(6) Uani 1 1 d . . .
F154 F 0.53746(17) 0.52985(14) 0.07321(6) 0.0317(5) Uani 1 1 d . . .
F155 F 0.70367(15) 0.42397(13) 0.08739(5) 0.0216(4) Uani 1 1 d . . .
F161 F 0.84246(14) 0.07917(13) 0.18949(5) 0.0206(4) Uani 1 1 d . . .
F162 F 1.04716(15) 0.07220(15) 0.19342(6) 0.0299(5) Uani 1 1 d . . .
F163 F 1.16289(15) -0.00860(15) 0.13648(7) 0.0296(5) Uani 1 1 d . . .
F164 F 1.06748(15) -0.07861(14) 0.07393(6) 0.0272(5) Uani 1 1 d . . .
F165 F 0.86540(14) -0.07173(12) 0.06881(5) 0.0186(4) Uani 1 1 d . . .
F171 F 0.79911(16) -0.08795(13) 0.21067(6) 0.0268(4) Uani 1 1 d . . .
F172 F 0.6824(2) -0.10651(16) 0.27690(6) 0.0441(6) Uani 1 1 d . . .
F173 F 0.4791(2) -0.05489(18) 0.27531(7) 0.0507(7) Uani 1 1 d . . .
F174 F 0.39750(17) 0.02099(17) 0.20394(8) 0.0416(6) Uani 1 1 d . . .
F175 F 0.51292(14) 0.04262(13) 0.13636(6) 0.0212(4) Uani 1 1 d . . .
F181 F 0.75944(15) -0.18181(12) 0.14628(6) 0.0219(4) Uani 1 1 d . . .
F182 F 0.67618(16) -0.31195(12) 0.10833(6) 0.0253(4) Uani 1 1 d . . .
F183 F 0.55364(15) -0.26862(13) 0.04211(6) 0.0233(4) Uani 1 1 d . . .
F184 F 0.51770(14) -0.09335(12) 0.01562(6) 0.0194(4) Uani 1 1 d . . .
F185 F 0.59227(14) 0.03720(12) 0.05352(5) 0.0168(4) Uani 1 1 d . . .
Al1 Al 0.20785(7) 0.30440(6) 0.40106(3) 0.01217(18) Uani 1 1 d . . .
Al2 Al 0.70484(6) 0.20540(6) 0.09841(3) 0.00965(17) 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
C1 O1 1.380(4) . ?
C1 C10 1.543(5) . ?
C1 C20 1.550(5) . ?
C1 C30 1.559(5) . ?
C2 O2 1.382(4) . ?
C2 C60 1.546(4) . ?
C2 C50 1.558(4) . ?
C2 C40 1.563(4) . ?
C3 O3 1.378(4) . ?
C3 C80 1.538(4) . ?
C3 C90 1.553(4) . ?
C3 C70 1.572(4) . ?
C4 O4 1.377(3) . ?
C4 C100 1.550(4) . ?
C4 C120 1.556(4) . ?
C4 C110 1.558(4) . ?
C5 O5 1.380(4) . ?
C5 C140 1.550(4) . ?
C5 C130 1.555(4) . ?
C5 C150 1.552(4) . ?
C6 O6 1.382(3) . ?
C6 C160 1.542(4) . ?
C6 C180 1.556(4) . ?
C6 C170 1.567(4) . ?
C10 C11 1.389(6) . ?
C10 C15 1.395(5) . ?
C11 F11 1.348(4) . ?
C11 C12 1.374(6) . ?
C12 F12 1.336(5) . ?
C12 C13 1.371(6) . ?
C13 F13 1.333(5) . ?
C13 C14 1.360(7) . ?
C14 F14 1.348(5) . ?
C14 C15 1.379(6) . ?
C15 F15 1.341(5) . ?
C20 C21 1.392(5) . ?
C20 C25 1.393(5) . ?
C21 F21 1.349(4) . ?
C21 C22 1.378(5) . ?
C22 F22 1.330(5) . ?
C22 C23 1.379(6) . ?
C23 F23 1.340(4) . ?
C23 C24 1.357(6) . ?
C24 F24 1.346(5) . ?
C24 C25 1.382(5) . ?
C25 F25 1.343(4) . ?
C30 C31 1.382(5) . ?
C30 C35 1.392(5) . ?
C31 F31 1.346(5) . ?
C31 C32 1.374(6) . ?
C32 F32 1.343(5) . ?
C32 C33 1.367(7) . ?
C33 F33 1.336(5) . ?
C33 C34 1.372(6) . ?
C34 F34 1.328(5) . ?
C34 C35 1.377(6) . ?
C35 F35 1.338(4) . ?
C40 C45 1.385(5) . ?
C40 C41 1.393(5) . ?
C41 F41 1.340(4) . ?
C41 C42 1.382(5) . ?
C42 F42 1.332(4) . ?
C42 C43 1.372(5) . ?
C43 F43 1.341(4) . ?
C43 C44 1.365(5) . ?
C44 F44 1.342(4) . ?
C44 C45 1.384(5) . ?
C45 F45 1.341(4) . ?
C50 C51 1.391(5) . ?
C50 C55 1.387(4) . ?
C51 F51 1.344(4) . ?
C51 C52 1.373(5) . ?
C52 F52 1.338(4) . ?
C52 C53 1.374(5) . ?
C53 F53 1.340(4) . ?
C53 C54 1.370(5) . ?
C54 F54 1.339(4) . ?
C54 C55 1.381(5) . ?
C55 F55 1.341(4) . ?
C60 C65 1.380(5) . ?
C60 C61 1.394(5) . ?
C61 F61 1.340(4) . ?
C61 C62 1.379(5) . ?
C62 F62 1.341(4) . ?
C62 C63 1.379(6) . ?
C63 F63 1.337(4) . ?
C63 C64 1.364(6) . ?
C64 F64 1.345(4) . ?
C64 C65 1.380(5) . ?
C65 F65 1.346(4) . ?
C70 C71 1.391(5) . ?
C70 C75 1.394(5) . ?
C71 F71 1.342(4) . ?
C71 C72 1.375(5) . ?
C72 F72 1.334(4) . ?
C72 C73 1.378(6) . ?
C73 F73 1.336(4) . ?
C73 C74 1.369(6) . ?
C74 F74 1.338(4) . ?
C74 C75 1.389(5) . ?
C75 F75 1.335(4) . ?
C80 C85 1.392(4) . ?
C80 C81 1.396(5) . ?
C81 F81 1.343(4) . ?
C81 C82 1.380(5) . ?
C82 F82 1.333(4) . ?
C82 C83 1.373(5) . ?
C83 F83 1.339(4) . ?
C83 C84 1.371(5) . ?
C84 F84 1.341(3) . ?
C84 C85 1.383(4) . ?
C85 F85 1.350(4) . ?
C90 C91 1.379(4) . ?
C90 C95 1.397(4) . ?
C91 F91 1.335(4) . ?
C91 C92 1.384(5) . ?
C92 F92 1.334(4) . ?
C92 C93 1.375(5) . ?
C93 F93 1.335(4) . ?
C93 C94 1.373(5) . ?
C94 F94 1.338(3) . ?
C94 C95 1.371(4) . ?
C95 F95 1.344(3) . ?
C100 C105 1.392(4) . ?
C100 C101 1.391(4) . ?
C101 F101 1.339(3) . ?
C101 C102 1.382(4) . ?
C102 F102 1.342(3) . ?
C102 C103 1.374(4) . ?
C103 F103 1.335(3) . ?
C103 C104 1.378(4) . ?
C104 F104 1.334(3) . ?
C104 C105 1.372(4) . ?
C105 F105 1.340(3) . ?
C110 C111 1.395(4) . ?
C110 C115 1.395(4) . ?
C111 F111 1.341(3) . ?
C111 C112 1.376(4) . ?
C112 F112 1.337(4) . ?
C112 C113 1.366(5) . ?
C113 F113 1.333(4) . ?
C113 C114 1.378(5) . ?
C114 F114 1.333(4) . ?
C114 C115 1.389(4) . ?
C115 F115 1.339(3) . ?
C120 C121 1.388(4) . ?
C120 C125 1.391(4) . ?
C121 F121 1.341(3) . ?
C121 C122 1.383(4) . ?
C122 F122 1.330(3) . ?
C122 C123 1.382(5) . ?
C123 F123 1.335(3) . ?
C123 C124 1.374(5) . ?
C124 F124 1.340(3) . ?
C124 C125 1.379(4) . ?
C125 F125 1.345(3) . ?
C130 C135 1.384(5) . ?
C130 C131 1.398(5) . ?
C131 F131 1.336(4) . ?
C131 C132 1.381(5) . ?
C132 F132 1.345(4) . ?
C132 C133 1.371(6) . ?
C133 F133 1.332(4) . ?
C133 C134 1.371(6) . ?
C134 F134 1.335(4) . ?
C134 C135 1.380(5) . ?
C135 F135 1.345(4) . ?
C140 C141 1.381(5) . ?
C140 C145 1.384(4) . ?
C141 F141 1.344(4) . ?
C141 C142 1.390(5) . ?
C142 F142 1.338(4) . ?
C142 C143 1.375(5) . ?
C143 F143 1.343(4) . ?
C143 C144 1.361(5) . ?
C144 F144 1.340(4) . ?
C144 C145 1.382(5) . ?
C145 F145 1.338(4) . ?
C150 C151 1.387(4) . ?
C150 C155 1.388(4) . ?
C151 F151 1.338(4) . ?
C151 C152 1.388(5) . ?
C152 F152 1.327(4) . ?
C152 C153 1.374(5) . ?
C153 F153 1.334(4) . ?
C153 C154 1.377(5) . ?
C154 F154 1.341(4) . ?
C154 C155 1.376(5) . ?
C155 F155 1.345(4) . ?
C160 C165 1.391(4) . ?
C160 C161 1.395(4) . ?
C161 F161 1.336(4) . ?
C161 C162 1.371(5) . ?
C162 F162 1.335(4) . ?
C162 C163 1.379(5) . ?
C163 F163 1.342(4) . ?
C163 C164 1.367(5) . ?
C164 F164 1.346(4) . ?
C164 C165 1.378(4) . ?
C165 F165 1.344(4) . ?
C170 C175 1.391(5) . ?
C170 C171 1.395(5) . ?
C171 F171 1.332(4) . ?
C171 C172 1.394(5) . ?
C172 F172 1.329(4) . ?
C172 C173 1.362(6) . ?
C173 F173 1.334(4) . ?
C173 C174 1.374(6) . ?
C174 F174 1.342(4) . ?
C174 C175 1.384(5) . ?
C175 F175 1.341(4) . ?
C180 C185 1.387(4) . ?
C180 C181 1.395(4) . ?
C181 F181 1.341(4) . ?
C181 C182 1.380(4) . ?
C182 F182 1.343(3) . ?
C182 C183 1.368(5) . ?
C183 F183 1.341(4) . ?
C183 C184 1.374(4) . ?
C184 F184 1.338(3) . ?
C184 C185 1.387(4) . ?
C185 F185 1.337(3) . ?
C190 O7 1.478(4) . ?
C190 C191 1.501(5) . ?
C191 C192 1.525(6) . ?
C192 C193 1.506(5) . ?
C193 O7 1.470(4) . ?
C194 O8 1.480(4) . ?
C194 C195 1.518(5) . ?
C195 C196 1.518(5) . ?
C196 C197 1.501(5) . ?
C197 O8 1.479(3) . ?
C200 C201 1.374(7) . ?
C200 C205 1.385(7) . ?
C200 C206 1.522(7) . ?
C201 C202 1.399(9) . ?
C202 C203 1.371(9) . ?
C203 C204 1.356(8) . ?
C204 C205 1.386(7) . ?
C210 C211 1.409(9) . ?
C210 C216 1.417(9) . ?
C210 C215 1.450(9) . ?
C211 C212 1.391(10) . ?
C212 C213 1.349(12) . ?
C213 C214 1.344(11) . ?
C214 C215 1.318(9) . ?
O1 Al1 1.697(2) . ?
O2 Al1 1.696(2) . ?
O3 Al1 1.702(2) . ?
O4 Al2 1.697(2) . ?
O5 Al2 1.702(2) . ?
O6 Al2 1.699(2) . ?
O7 Al1 1.872(2) . ?
O8 Al2 1.866(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 C1 C10 110.5(3) . . ?
O1 C1 C20 108.5(3) . . ?
C10 C1 C20 110.3(3) . . ?
O1 C1 C30 106.6(3) . . ?
C10 C1 C30 110.5(3) . . ?
C20 C1 C30 110.3(3) . . ?
O2 C2 C60 107.0(2) . . ?
O2 C2 C50 112.9(2) . . ?
C60 C2 C50 112.3(3) . . ?
O2 C2 C40 108.8(2) . . ?
C60 C2 C40 113.4(2) . . ?
C50 C2 C40 102.6(2) . . ?
O3 C3 C80 107.6(2) . . ?
O3 C3 C90 113.4(2) . . ?
C80 C3 C90 110.2(2) . . ?
O3 C3 C70 108.9(2) . . ?
C80 C3 C70 115.2(2) . . ?
C90 C3 C70 101.6(2) . . ?
O4 C4 C100 114.1(2) . . ?
O4 C4 C120 106.6(2) . . ?
C100 C4 C120 109.9(2) . . ?
O4 C4 C110 108.6(2) . . ?
C100 C4 C110 103.0(2) . . ?
C120 C4 C110 114.8(2) . . ?
O5 C5 C140 109.4(2) . . ?
O5 C5 C130 107.6(2) . . ?
C140 C5 C130 108.9(2) . . ?
O5 C5 C150 108.1(2) . . ?
C140 C5 C150 110.1(2) . . ?
C130 C5 C150 112.7(2) . . ?
O6 C6 C160 107.2(2) . . ?
O6 C6 C180 112.2(2) . . ?
C160 C6 C180 111.8(2) . . ?
O6 C6 C170 109.1(2) . . ?
C160 C6 C170 114.8(2) . . ?
C180 C6 C170 101.8(2) . . ?
C11 C10 C15 114.3(4) . . ?
C11 C10 C1 120.3(3) . . ?
C15 C10 C1 125.3(4) . . ?
F11 C11 C12 115.8(4) . . ?
F11 C11 C10 120.4(3) . . ?
C12 C11 C10 123.7(4) . . ?
F12 C12 C13 120.0(4) . . ?
F12 C12 C11 120.1(4) . . ?
C13 C12 C11 119.9(4) . . ?
F13 C13 C14 120.8(4) . . ?
F13 C13 C12 120.4(5) . . ?
C14 C13 C12 118.7(4) . . ?
F14 C14 C13 120.1(4) . . ?
F14 C14 C15 119.0(5) . . ?
C13 C14 C15 120.9(4) . . ?
F15 C15 C14 116.8(4) . . ?
F15 C15 C10 120.6(4) . . ?
C14 C15 C10 122.5(4) . . ?
C21 C20 C25 113.9(3) . . ?
C21 C20 C1 119.1(3) . . ?
C25 C20 C1 126.9(3) . . ?
F21 C21 C22 115.8(3) . . ?
F21 C21 C20 119.5(3) . . ?
C22 C21 C20 124.6(3) . . ?
F22 C22 C21 120.5(4) . . ?
F22 C22 C23 120.9(3) . . ?
C21 C22 C23 118.5(4) . . ?
F23 C23 C24 120.6(4) . . ?
F23 C23 C22 120.0(4) . . ?
C24 C23 C22 119.4(3) . . ?
F24 C24 C23 120.2(3) . . ?
F24 C24 C25 118.8(4) . . ?
C23 C24 C25 121.0(4) . . ?
F25 C25 C24 114.9(3) . . ?
F25 C25 C20 122.7(3) . . ?
C24 C25 C20 122.5(4) . . ?
C31 C30 C35 113.9(4) . . ?
C31 C30 C1 118.6(3) . . ?
C35 C30 C1 127.4(3) . . ?
F31 C31 C32 116.4(4) . . ?
F31 C31 C30 119.6(4) . . ?
C32 C31 C30 123.9(4) . . ?
F32 C32 C33 120.1(4) . . ?
F32 C32 C31 120.1(4) . . ?
C33 C32 C31 119.8(4) . . ?
F33 C33 C32 121.3(4) . . ?
F33 C33 C34 119.8(5) . . ?
C32 C33 C34 118.9(4) . . ?
F34 C34 C33 119.8(4) . . ?
F34 C34 C35 120.3(4) . . ?
C33 C34 C35 119.9(4) . . ?
F35 C35 C34 115.9(4) . . ?
F35 C35 C30 120.8(4) . . ?
C34 C35 C30 123.2(4) . . ?
C45 C40 C41 115.4(3) . . ?
C45 C40 C2 127.5(3) . . ?
C41 C40 C2 116.9(3) . . ?
F41 C41 C42 116.6(3) . . ?
F41 C41 C40 120.4(3) . . ?
C42 C41 C40 122.9(3) . . ?
F42 C42 C43 120.9(3) . . ?
F42 C42 C41 119.7(3) . . ?
C43 C42 C41 119.4(3) . . ?
F43 C43 C44 120.7(3) . . ?
F43 C43 C42 119.7(3) . . ?
C44 C43 C42 119.5(3) . . ?
F44 C44 C43 119.8(3) . . ?
F44 C44 C45 119.9(3) . . ?
C43 C44 C45 120.3(3) . . ?
F45 C45 C44 116.0(3) . . ?
F45 C45 C40 121.7(3) . . ?
C44 C45 C40 122.3(3) . . ?
C51 C50 C55 115.0(3) . . ?
C51 C50 C2 120.0(3) . . ?
C55 C50 C2 124.8(3) . . ?
F51 C51 C52 117.4(3) . . ?
F51 C51 C50 119.0(3) . . ?
C52 C51 C50 123.5(3) . . ?
F52 C52 C51 120.6(3) . . ?
F52 C52 C53 119.7(3) . . ?
C51 C52 C53 119.6(3) . . ?
F53 C53 C54 120.3(3) . . ?
F53 C53 C52 120.8(3) . . ?
C54 C53 C52 118.9(3) . . ?
F54 C54 C53 120.3(3) . . ?
F54 C54 C55 119.1(3) . . ?
C53 C54 C55 120.6(3) . . ?
F55 C55 C54 115.0(3) . . ?
F55 C55 C50 122.6(3) . . ?
C54 C55 C50 122.4(3) . . ?
C65 C60 C61 114.6(3) . . ?
C65 C60 C2 126.8(3) . . ?
C61 C60 C2 118.1(3) . . ?
F61 C61 C62 116.9(3) . . ?
F61 C61 C60 119.6(3) . . ?
C62 C61 C60 123.5(3) . . ?
F62 C62 C61 120.2(3) . . ?
F62 C62 C63 120.4(3) . . ?
C61 C62 C63 119.4(3) . . ?
F63 C63 C64 120.8(4) . . ?
F63 C63 C62 120.3(4) . . ?
C64 C63 C62 118.9(3) . . ?
F64 C64 C63 119.9(3) . . ?
F64 C64 C65 119.6(4) . . ?
C63 C64 C65 120.5(3) . . ?
F65 C65 C60 121.7(3) . . ?
F65 C65 C64 115.2(3) . . ?
C60 C65 C64 123.1(3) . . ?
C71 C70 C75 115.4(3) . . ?
C71 C70 C3 116.6(3) . . ?
C75 C70 C3 127.7(3) . . ?
F71 C71 C72 116.0(3) . . ?
F71 C71 C70 120.4(3) . . ?
C72 C71 C70 123.5(3) . . ?
F72 C72 C71 120.6(3) . . ?
F72 C72 C73 120.0(3) . . ?
C71 C72 C73 119.4(3) . . ?
F73 C73 C74 120.6(4) . . ?
F73 C73 C72 120.1(4) . . ?
C74 C73 C72 119.3(3) . . ?
F74 C74 C73 119.8(3) . . ?
F74 C74 C75 119.7(3) . . ?
C73 C74 C75 120.6(3) . . ?
F75 C75 C74 115.2(3) . . ?
F75 C75 C70 123.0(3) . . ?
C74 C75 C70 121.8(3) . . ?
C85 C80 C81 114.0(3) . . ?
C85 C80 C3 122.8(3) . . ?
C81 C80 C3 122.7(3) . . ?
F81 C81 C82 116.8(3) . . ?
F81 C81 C80 119.7(3) . . ?
C82 C81 C80 123.5(3) . . ?
F82 C82 C83 119.9(3) . . ?
F82 C82 C81 120.2(3) . . ?
C83 C82 C81 119.8(3) . . ?
F83 C83 C84 120.8(3) . . ?
F83 C83 C82 120.1(3) . . ?
C84 C83 C82 119.1(3) . . ?
F84 C84 C83 120.5(3) . . ?
F84 C84 C85 119.5(3) . . ?
C83 C84 C85 120.0(3) . . ?
F85 C85 C84 115.0(3) . . ?
F85 C85 C80 121.6(3) . . ?
C84 C85 C80 123.4(3) . . ?
C91 C90 C95 115.2(3) . . ?
C91 C90 C3 125.5(3) . . ?
C95 C90 C3 119.3(3) . . ?
F91 C91 C90 122.1(3) . . ?
F91 C91 C92 115.6(3) . . ?
C90 C91 C92 122.3(3) . . ?
F92 C92 C93 119.4(3) . . ?
F92 C92 C91 120.3(3) . . ?
C93 C92 C91 120.4(3) . . ?
F93 C93 C94 120.6(3) . . ?
F93 C93 C92 120.2(3) . . ?
C94 C93 C92 119.2(3) . . ?
F94 C94 C93 120.0(3) . . ?
F94 C94 C95 120.6(3) . . ?
C93 C94 C95 119.4(3) . . ?
F95 C95 C94 117.1(3) . . ?
F95 C95 C90 119.3(3) . . ?
C94 C95 C90 123.5(3) . . ?
C105 C100 C101 115.5(3) . . ?
C105 C100 C4 118.9(2) . . ?
C101 C100 C4 125.6(3) . . ?
F101 C101 C102 116.4(3) . . ?
F101 C101 C100 121.8(3) . . ?
C102 C101 C100 121.8(3) . . ?
F102 C102 C103 119.3(3) . . ?
F102 C102 C101 120.0(3) . . ?
C103 C102 C101 120.6(3) . . ?
F103 C103 C102 120.7(3) . . ?
F103 C103 C104 119.9(3) . . ?
C102 C103 C104 119.3(3) . . ?
F104 C104 C105 120.6(3) . . ?
F104 C104 C103 120.3(3) . . ?
C105 C104 C103 119.1(3) . . ?
F105 C105 C104 116.8(3) . . ?
F105 C105 C100 119.6(3) . . ?
C104 C105 C100 123.6(3) . . ?
C111 C110 C115 114.8(3) . . ?
C111 C110 C4 116.5(3) . . ?
C115 C110 C4 128.5(3) . . ?
F111 C111 C112 116.5(3) . . ?
F111 C111 C110 120.1(3) . . ?
C112 C111 C110 123.3(3) . . ?
F112 C112 C113 119.9(3) . . ?
F112 C112 C111 120.1(3) . . ?
C113 C112 C111 120.1(3) . . ?
F113 C113 C112 120.8(3) . . ?
F113 C113 C114 119.9(3) . . ?
C112 C113 C114 119.2(3) . . ?
F114 C114 C113 120.2(3) . . ?
F114 C114 C115 119.8(3) . . ?
C113 C114 C115 120.0(3) . . ?
F115 C115 C114 115.1(3) . . ?
F115 C115 C110 122.5(3) . . ?
C114 C115 C110 122.5(3) . . ?
C121 C120 C125 115.2(3) . . ?
C121 C120 C4 122.0(3) . . ?
C125 C120 C4 122.3(3) . . ?
F121 C121 C122 116.3(3) . . ?
F121 C121 C120 120.5(3) . . ?
C122 C121 C120 123.2(3) . . ?
F122 C122 C121 120.8(3) . . ?
F122 C122 C123 119.9(3) . . ?
C121 C122 C123 119.3(3) . . ?
F123 C123 C124 121.1(3) . . ?
F123 C123 C122 119.8(3) . . ?
C124 C123 C122 119.1(3) . . ?
F124 C124 C123 120.1(3) . . ?
F124 C124 C125 119.5(3) . . ?
C123 C124 C125 120.3(3) . . ?
F125 C125 C124 115.1(3) . . ?
F125 C125 C120 122.2(3) . . ?
C124 C125 C120 122.6(3) . . ?
C135 C130 C131 115.3(3) . . ?
C135 C130 C5 127.2(3) . . ?
C131 C130 C5 117.5(3) . . ?
F131 C131 C132 117.3(3) . . ?
F131 C131 C130 120.3(3) . . ?
C132 C131 C130 122.3(3) . . ?
F132 C132 C133 120.4(3) . . ?
F132 C132 C131 119.3(4) . . ?
C133 C132 C131 120.3(4) . . ?
F133 C133 C134 120.9(4) . . ?
F133 C133 C132 120.2(4) . . ?
C134 C133 C132 118.9(3) . . ?
F134 C134 C133 120.0(3) . . ?
F134 C134 C135 119.7(4) . . ?
C133 C134 C135 120.4(3) . . ?
F135 C135 C134 116.0(3) . . ?
F135 C135 C130 121.3(3) . . ?
C134 C135 C130 122.7(3) . . ?
C141 C140 C145 115.6(3) . . ?
C141 C140 C5 121.9(3) . . ?
C145 C140 C5 122.2(3) . . ?
F141 C141 C140 121.4(3) . . ?
F141 C141 C142 115.8(3) . . ?
C140 C141 C142 122.7(3) . . ?
F142 C142 C143 120.5(3) . . ?
F142 C142 C141 120.0(3) . . ?
C143 C142 C141 119.5(3) . . ?
F143 C143 C144 120.5(3) . . ?
F143 C143 C142 120.2(3) . . ?
C144 C143 C142 119.3(3) . . ?
F144 C144 C143 119.8(3) . . ?
F144 C144 C145 119.8(3) . . ?
C143 C144 C145 120.3(3) . . ?
F145 C145 C144 115.8(3) . . ?
F145 C145 C140 121.7(3) . . ?
C144 C145 C140 122.5(3) . . ?
C151 C150 C155 114.5(3) . . ?
C151 C150 C5 127.1(3) . . ?
C155 C150 C5 118.2(3) . . ?
F151 C151 C150 122.6(3) . . ?
F151 C151 C152 114.4(3) . . ?
C150 C151 C152 123.0(3) . . ?
F152 C152 C153 120.2(3) . . ?
F152 C152 C151 119.7(3) . . ?
C153 C152 C151 120.0(3) . . ?
F153 C153 C152 120.7(3) . . ?
F153 C153 C154 120.4(3) . . ?
C152 C153 C154 118.9(3) . . ?
F154 C154 C153 120.3(3) . . ?
F154 C154 C155 120.2(3) . . ?
C153 C154 C155 119.5(3) . . ?
F155 C155 C154 116.8(3) . . ?
F155 C155 C150 119.2(3) . . ?
C154 C155 C150 124.0(3) . . ?
C165 C160 C161 114.9(3) . . ?
C165 C160 C6 123.3(3) . . ?
C161 C160 C6 121.4(3) . . ?
F161 C161 C162 117.3(3) . . ?
F161 C161 C160 119.6(3) . . ?
C162 C161 C160 123.0(3) . . ?
F162 C162 C161 120.4(3) . . ?
F162 C162 C163 119.8(3) . . ?
C161 C162 C163 119.8(3) . . ?
F163 C163 C164 120.5(3) . . ?
F163 C163 C162 120.3(3) . . ?
C164 C163 C162 119.2(3) . . ?
F164 C164 C163 120.1(3) . . ?
F164 C164 C165 119.7(3) . . ?
C163 C164 C165 120.2(3) . . ?
F165 C165 C164 115.7(3) . . ?
F165 C165 C160 121.5(3) . . ?
C164 C165 C160 122.8(3) . . ?
C175 C170 C171 115.2(3) . . ?
C175 C170 C6 116.9(3) . . ?
C171 C170 C6 127.8(3) . . ?
F171 C171 C170 122.4(3) . . ?
F171 C171 C172 115.8(3) . . ?
C170 C171 C172 121.8(3) . . ?
F172 C172 C173 120.7(3) . . ?
F172 C172 C171 118.7(4) . . ?
C173 C172 C171 120.5(3) . . ?
F173 C173 C172 121.0(4) . . ?
F173 C173 C174 119.5(4) . . ?
C172 C173 C174 119.5(3) . . ?
F174 C174 C173 120.7(3) . . ?
F174 C174 C175 119.7(3) . . ?
C173 C174 C175 119.5(4) . . ?
F175 C175 C174 116.2(3) . . ?
F175 C175 C170 120.6(3) . . ?
C174 C175 C170 123.2(3) . . ?
C185 C180 C181 115.4(3) . . ?
C185 C180 C6 125.2(3) . . ?
C181 C180 C6 119.3(3) . . ?
F181 C181 C182 117.2(3) . . ?
F181 C181 C180 119.4(3) . . ?
C182 C181 C180 123.4(3) . . ?
F182 C182 C183 120.3(3) . . ?
F182 C182 C181 120.3(3) . . ?
C183 C182 C181 119.5(3) . . ?
F183 C183 C182 120.8(3) . . ?
F183 C183 C184 120.1(3) . . ?
C182 C183 C184 119.1(3) . . ?
F184 C184 C183 119.4(3) . . ?
F184 C184 C185 119.8(3) . . ?
C183 C184 C185 120.8(3) . . ?
F185 C185 C184 115.4(3) . . ?
F185 C185 C180 122.8(3) . . ?
C184 C185 C180 121.8(3) . . ?
O7 C190 C191 103.5(3) . . ?
C190 C191 C192 100.9(3) . . ?
C193 C192 C191 104.2(3) . . ?
O7 C193 C192 105.8(3) . . ?
O8 C194 C195 105.3(3) . . ?
C196 C195 C194 104.6(3) . . ?
C197 C196 C195 102.7(3) . . ?
O8 C197 C196 103.5(2) . . ?
C201 C200 C205 117.9(5) . . ?
C201 C200 C206 122.1(5) . . ?
C205 C200 C206 119.9(5) . . ?
C200 C201 C202 121.0(6) . . ?
C203 C202 C201 119.4(5) . . ?
C204 C203 C202 120.5(6) . . ?
C203 C204 C205 119.9(6) . . ?
C200 C205 C204 121.2(5) . . ?
C211 C210 C216 121.4(8) . . ?
C211 C210 C215 116.1(5) . . ?
C216 C210 C215 122.5(8) . . ?
C212 C211 C210 120.1(7) . . ?
C213 C212 C211 121.3(8) . . ?
C214 C213 C212 118.2(8) . . ?
C215 C214 C213 125.3(8) . . ?
C214 C215 C210 118.9(7) . . ?
C1 O1 Al1 169.5(2) . . ?
C2 O2 Al1 172.6(2) . . ?
C3 O3 Al1 167.3(2) . . ?
C4 O4 Al2 170.9(2) . . ?
C5 O5 Al2 164.4(2) . . ?
C6 O6 Al2 163.4(2) . . ?
C193 O7 C190 107.6(2) . . ?
C193 O7 Al1 124.73(19) . . ?
C190 O7 Al1 127.57(18) . . ?
C197 O8 C194 108.6(2) . . ?
C197 O8 Al2 124.82(17) . . ?
C194 O8 Al2 123.95(18) . . ?
O2 Al1 O1 112.43(12) . . ?
O2 Al1 O3 115.14(12) . . ?
O1 Al1 O3 119.19(12) . . ?
O2 Al1 O7 107.07(11) . . ?
O1 Al1 O7 98.65(12) . . ?
O3 Al1 O7 101.32(11) . . ?
O4 Al2 O6 115.29(11) . . ?
O4 Al2 O5 119.04(11) . . ?
O6 Al2 O5 112.94(11) . . ?
O4 Al2 O8 99.39(10) . . ?
O6 Al2 O8 103.55(11) . . ?
O5 Al2 O8 103.32(10) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        30.25
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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_KoegelJ180706
_database_code_depnum_ccdc_archive 'CCDC 1863847'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-07-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H10 Al F45 O4, C7 H8'
_chemical_formula_sum            'C68 H18 Al F45 O4'
_chemical_formula_weight         1780.80
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4730(5)
_cell_length_b                   12.4862(5)
_cell_length_c                   24.3363(9)
_cell_angle_alpha                92.2640(10)
_cell_angle_beta                 102.0690(10)
_cell_angle_gamma                109.5180(10)
_cell_volume                     3468.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9341
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1118 before and 0.0601 after correction. The Ratio of minimum to maximum transmission is 0.9140. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            121416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10354
_reflns_number_total             12246
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         12246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+2.4976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C103(H103), C101(H101), C102(H102), C104(H104), C105(H105)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C106(H10A,H10B,H10C)
3. The unit cell contains two molecules of toluene and one non-coordinating molecule of diethyl ether. One of the toluene molecules and the diethyl ether molecule have been treated as a diffuse contribution to the overall scattering without specific atom positions by SMBTX-MASK/OLEX
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.63494(4) 0.54698(4) 0.27628(2) 0.01219(11) Uani 1 1 d . . . . .
F11 F 0.70008(10) 0.18803(10) 0.36087(4) 0.0304(3) Uani 1 1 d . . . . .
F12 F 0.79496(10) 0.20271(11) 0.46814(5) 0.0345(3) Uani 1 1 d . . . . .
F13 F 0.74193(10) 0.32607(11) 0.54756(4) 0.0337(3) Uani 1 1 d . . . . .
F14 F 0.59040(9) 0.43607(9) 0.51319(4) 0.0268(2) Uani 1 1 d . . . . .
F15 F 0.49781(9) 0.43036(9) 0.40365(4) 0.0231(2) Uani 1 1 d . . . . .
F21 F 0.73284(9) 0.36417(9) 0.25814(4) 0.0234(2) Uani 1 1 d . . . . .
F22 F 0.77587(11) 0.21916(11) 0.19330(5) 0.0376(3) Uani 1 1 d . . . . .
F23 F 0.63791(13) -0.00562(11) 0.17288(6) 0.0464(3) Uani 1 1 d . . . . .
F24 F 0.44829(12) -0.07982(10) 0.21954(7) 0.0508(4) Uani 1 1 d . . . . .
F25 F 0.40356(11) 0.06137(9) 0.28620(6) 0.0396(3) Uani 1 1 d . . . . .
F31 F 0.38748(9) 0.35912(9) 0.21785(4) 0.0280(2) Uani 1 1 d . . . . .
F32 F 0.16083(10) 0.31093(11) 0.19971(5) 0.0416(3) Uani 1 1 d . . . . .
F33 F 0.03795(10) 0.19345(12) 0.27298(6) 0.0461(3) Uani 1 1 d . . . . .
F34 F 0.15482(11) 0.12452(12) 0.36368(6) 0.0480(4) Uani 1 1 d . . . . .
F35 F 0.38061(10) 0.17006(10) 0.38281(5) 0.0333(3) Uani 1 1 d . . . . .
F41 F 1.01108(8) 0.62653(9) 0.45594(4) 0.0202(2) Uani 1 1 d . . . . .
F42 F 0.98733(10) 0.59072(9) 0.55822(4) 0.0262(2) Uani 1 1 d . . . . .
F43 F 0.80606(10) 0.62022(10) 0.59576(4) 0.0293(3) Uani 1 1 d . . . . .
F44 F 0.65069(9) 0.69208(10) 0.52499(4) 0.0297(3) Uani 1 1 d . . . . .
F45 F 0.66635(8) 0.72071(9) 0.41942(4) 0.0236(2) Uani 1 1 d . . . . .
F51 F 0.70278(8) 0.82292(8) 0.30002(4) 0.0216(2) Uani 1 1 d . . . . .
F52 F 0.76463(9) 1.04345(9) 0.30914(5) 0.0289(3) Uani 1 1 d . . . . .
F53 F 0.94927(9) 1.18024(9) 0.39218(5) 0.0270(2) Uani 1 1 d . . . . .
F54 F 1.07977(9) 1.08197(9) 0.46287(4) 0.0253(2) Uani 1 1 d . . . . .
F55 F 1.03633(8) 0.85848(9) 0.44635(4) 0.0230(2) Uani 1 1 d . . . . .
F61 F 0.83536(8) 0.47154(8) 0.36534(4) 0.0185(2) Uani 1 1 d . . . . .
F62 F 0.98041(9) 0.38853(9) 0.32586(4) 0.0246(2) Uani 1 1 d . . . . .
F63 F 1.17239(9) 0.53368(11) 0.29748(5) 0.0304(3) Uani 1 1 d . . . . .
F64 F 1.20009(9) 0.75938(11) 0.29611(5) 0.0352(3) Uani 1 1 d . . . . .
F65 F 1.05135(9) 0.84193(9) 0.32744(5) 0.0257(2) Uani 1 1 d . . . . .
F71 F 0.81624(10) 0.75731(9) 0.23808(4) 0.0273(2) Uani 1 1 d . . . . .
F72 F 0.90659(12) 0.96289(10) 0.21090(5) 0.0434(3) Uani 1 1 d . . . . .
F73 F 0.88256(13) 1.00363(10) 0.10040(6) 0.0501(4) Uani 1 1 d . . . . .
F74 F 0.76793(12) 0.82431(10) 0.01735(5) 0.0392(3) Uani 1 1 d . . . . .
F75 F 0.66789(9) 0.61453(9) 0.04355(4) 0.0253(2) Uani 1 1 d . . . . .
F81 F 0.89335(9) 0.58519(10) 0.21573(4) 0.0251(2) Uani 1 1 d . . . . .
F82 F 1.03446(10) 0.48102(12) 0.19194(5) 0.0380(3) Uani 1 1 d . . . . .
F83 F 0.96501(11) 0.32406(12) 0.09905(5) 0.0402(3) Uani 1 1 d . . . . .
F84 F 0.75035(10) 0.27676(10) 0.02965(5) 0.0325(3) Uani 1 1 d . . . . .
F85 F 0.60770(9) 0.38010(9) 0.05033(4) 0.0236(2) Uani 1 1 d . . . . .
F91 F 0.50764(9) 0.67141(9) 0.09219(4) 0.0269(2) Uani 1 1 d . . . . .
F92 F 0.28387(10) 0.56590(11) 0.04671(5) 0.0341(3) Uani 1 1 d . . . . .
F93 F 0.17789(9) 0.33977(11) 0.05215(5) 0.0375(3) Uani 1 1 d . . . . .
F94 F 0.30716(10) 0.21888(10) 0.10529(5) 0.0333(3) Uani 1 1 d . . . . .
F95 F 0.53385(9) 0.32000(9) 0.14929(4) 0.0230(2) Uani 1 1 d . . . . .
O1 O 0.57611(10) 0.41857(10) 0.29925(5) 0.0177(3) Uani 1 1 d . . . . .
O2 O 0.73447(9) 0.63757(10) 0.33232(5) 0.0153(2) Uani 1 1 d . . . . .
O3 O 0.66581(10) 0.54868(10) 0.21123(5) 0.0169(3) Uani 1 1 d . . . . .
O4 O 0.51309(10) 0.60573(10) 0.26907(5) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.53405(14) 0.30858(14) 0.31236(7) 0.0160(3) Uani 1 1 d . . . . .
C61 C 0.92286(14) 0.54451(15) 0.34655(7) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.84126(14) 0.69584(14) 0.36868(7) 0.0142(3) Uani 1 1 d . . . . .
C3 C 0.66574(15) 0.55224(15) 0.15438(7) 0.0162(3) Uani 1 1 d . . . . .
C4 C 0.45215(15) 0.59676(16) 0.31548(7) 0.0207(4) Uani 1 1 d . . . . .
H4A H 0.491757 0.564872 0.346754 0.025 Uiso 1 1 calc R . . . .
H4B H 0.370908 0.542439 0.301681 0.025 Uiso 1 1 calc R . . . .
C5 C 0.44872(16) 0.70904(17) 0.33812(8) 0.0246(4) Uani 1 1 d . . . . .
H5A H 0.397403 0.734379 0.309536 0.037 Uiso 1 1 calc GR . . . .
H5B H 0.527892 0.766376 0.347183 0.037 Uiso 1 1 calc GR . . . .
H5C H 0.418636 0.699547 0.372415 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.47956(15) 0.67220(16) 0.22486(7) 0.0195(4) Uani 1 1 d . . . . .
H6A H 0.525251 0.674129 0.195954 0.023 Uiso 1 1 calc R . . . .
H6B H 0.499192 0.751882 0.241652 0.023 Uiso 1 1 calc R . . . .
C7 C 0.35042(16) 0.62299(18) 0.19663(8) 0.0250(4) Uani 1 1 d . . . . .
H7A H 0.333999 0.663061 0.163850 0.037 Uiso 1 1 calc GR . . . .
H7B H 0.305064 0.632658 0.223610 0.037 Uiso 1 1 calc GR . . . .
H7C H 0.328512 0.541373 0.184140 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.59279(15) 0.30857(15) 0.37565(7) 0.0177(4) Uani 1 1 d . . . . .
C11 C 0.66953(15) 0.25235(16) 0.39568(8) 0.0212(4) Uani 1 1 d . . . . .
C12 C 0.72052(16) 0.25800(17) 0.45253(8) 0.0250(4) Uani 1 1 d . . . . .
C13 C 0.69456(16) 0.32000(17) 0.49238(7) 0.0243(4) Uani 1 1 d . . . . .
C14 C 0.61870(16) 0.37705(15) 0.47467(8) 0.0219(4) Uani 1 1 d . . . . .
C15 C 0.57168(15) 0.37274(15) 0.41782(7) 0.0192(4) Uani 1 1 d . . . . .
C20 C 0.55944(15) 0.22360(15) 0.27273(7) 0.0172(4) Uani 1 1 d . . . . .
C21 C 0.65550(15) 0.25685(15) 0.24827(7) 0.0184(4) Uani 1 1 d . . . . .
C22 C 0.68082(17) 0.18156(17) 0.21454(8) 0.0249(4) Uani 1 1 d . . . . .
C23 C 0.61113(19) 0.06812(18) 0.20384(8) 0.0297(5) Uani 1 1 d . . . . .
C24 C 0.51617(18) 0.03139(17) 0.22761(9) 0.0312(5) Uani 1 1 d . . . . .
C25 C 0.49301(16) 0.10764(16) 0.26146(8) 0.0246(4) Uani 1 1 d . . . . .
C30 C 0.39867(15) 0.27312(14) 0.30310(7) 0.0169(4) Uani 1 1 d . . . . .
C31 C 0.33490(15) 0.30345(15) 0.25651(7) 0.0198(4) Uani 1 1 d . . . . .
C32 C 0.21518(16) 0.27791(16) 0.24580(8) 0.0266(4) Uani 1 1 d . . . . .
C33 C 0.15336(16) 0.21863(17) 0.28217(9) 0.0300(5) Uani 1 1 d . . . . .
C34 C 0.21278(17) 0.18452(17) 0.32797(9) 0.0296(5) Uani 1 1 d . . . . .
C35 C 0.33187(16) 0.21073(16) 0.33811(8) 0.0230(4) Uani 1 1 d . . . . .
C40 C 0.83445(14) 0.66755(14) 0.43035(7) 0.0150(3) Uani 1 1 d . . . . .
C41 C 0.91541(15) 0.63698(14) 0.46875(7) 0.0162(3) Uani 1 1 d . . . . .
C42 C 0.90570(15) 0.61970(14) 0.52352(7) 0.0187(4) Uani 1 1 d . . . . .
C43 C 0.81552(16) 0.63589(15) 0.54253(7) 0.0211(4) Uani 1 1 d . . . . .
C44 C 0.73556(15) 0.67006(15) 0.50655(7) 0.0204(4) Uani 1 1 d . . . . .
C45 C 0.74550(14) 0.68383(15) 0.45160(7) 0.0177(4) Uani 1 1 d . . . . .
C50 C 0.86778(14) 0.82693(14) 0.37250(7) 0.0148(3) Uani 1 1 d . . . . .
C51 C 0.80096(14) 0.88029(15) 0.33962(7) 0.0157(3) Uani 1 1 d . . . . .
C52 C 0.82921(15) 0.99779(15) 0.34521(7) 0.0189(4) Uani 1 1 d . . . . .
C53 C 0.92182(15) 1.06687(15) 0.38685(7) 0.0190(4) Uani 1 1 d . . . . .
C54 C 0.98777(14) 1.01668(15) 0.42208(7) 0.0180(4) Uani 1 1 d . . . . .
C55 C 0.96262(14) 0.90079(15) 0.41364(7) 0.0169(4) Uani 1 1 d . . . . .
C60 C 0.93534(14) 0.65989(15) 0.34883(7) 0.0155(3) Uani 1 1 d . . . . .
C62 C 0.99872(15) 0.50055(16) 0.32856(7) 0.0192(4) Uani 1 1 d . . . . .
C63 C 1.09516(15) 0.57412(17) 0.31345(7) 0.0225(4) Uani 1 1 d . . . . .
C64 C 1.10961(15) 0.68780(17) 0.31375(8) 0.0231(4) Uani 1 1 d . . . . .
C65 C 1.03056(15) 0.72966(15) 0.33043(7) 0.0191(4) Uani 1 1 d . . . . .
C70 C 0.72865(15) 0.67597(15) 0.14185(7) 0.0188(4) Uani 1 1 d . . . . .
C71 C 0.79515(16) 0.76815(16) 0.18270(8) 0.0233(4) Uani 1 1 d . . . . .
C72 C 0.84611(18) 0.87703(17) 0.16912(8) 0.0299(4) Uani 1 1 d . . . . .
C73 C 0.8361(2) 0.89798(17) 0.11376(9) 0.0338(5) Uani 1 1 d . . . . .
C74 C 0.77753(19) 0.80743(18) 0.07184(8) 0.0298(4) Uani 1 1 d . . . . .
C75 C 0.72683(16) 0.70011(16) 0.08644(7) 0.0219(4) Uani 1 1 d . . . . .
C80 C 0.74008(15) 0.48352(15) 0.13667(7) 0.0169(4) Uani 1 1 d . . . . .
C81 C 0.85215(16) 0.50596(16) 0.17004(7) 0.0203(4) Uani 1 1 d . . . . .
C82 C 0.92700(16) 0.45375(18) 0.15825(8) 0.0257(4) Uani 1 1 d . . . . .
C83 C 0.89283(17) 0.37513(18) 0.11104(8) 0.0271(4) Uani 1 1 d . . . . .
C84 C 0.78437(17) 0.35233(17) 0.07590(8) 0.0243(4) Uani 1 1 d . . . . .
C85 C 0.71051(15) 0.40671(16) 0.08832(7) 0.0194(4) Uani 1 1 d . . . . .
C90 C 0.53521(15) 0.49984(15) 0.12162(7) 0.0172(4) Uani 1 1 d . . . . .
C91 C 0.46537(16) 0.55791(16) 0.09465(7) 0.0206(4) Uani 1 1 d . . . . .
C92 C 0.34689(16) 0.50462(18) 0.07082(7) 0.0248(4) Uani 1 1 d . . . . .
C93 C 0.29278(16) 0.39054(18) 0.07382(7) 0.0264(4) Uani 1 1 d . . . . .
C94 C 0.35791(16) 0.32957(17) 0.10032(7) 0.0237(4) Uani 1 1 d . . . . .
C95 C 0.47583(15) 0.38440(16) 0.12341(7) 0.0195(4) Uani 1 1 d . . . . .
C103 C 0.1434(3) 0.9758(3) 0.14134(15) 0.0728(9) Uani 1 1 d . . . . .
H103 H 0.168978 1.051378 0.160025 0.087 Uiso 1 1 calc R . . . .
C100 C 0.0706(2) 0.7544(2) 0.08554(11) 0.0489(6) Uani 1 1 d . . . . .
C101 C 0.1030(2) 0.7772(2) 0.14442(11) 0.0486(6) Uani 1 1 d . . . . .
H101 H 0.100971 0.715498 0.166307 0.058 Uiso 1 1 calc R . . . .
C102 C 0.1376(3) 0.8855(3) 0.17173(13) 0.0636(8) Uani 1 1 d . . . . .
H102 H 0.157533 0.897667 0.211909 0.076 Uiso 1 1 calc R . . . .
C104 C 0.1112(3) 0.9556(3) 0.08209(14) 0.0684(9) Uani 1 1 d . . . . .
H104 H 0.113970 1.018148 0.060772 0.082 Uiso 1 1 calc R . . . .
C105 C 0.0757(2) 0.8477(3) 0.05426(13) 0.0575(7) Uani 1 1 d . . . . .
H105 H 0.054657 0.835878 0.014078 0.069 Uiso 1 1 calc R . . . .
C106 C 0.0314(3) 0.6367(3) 0.05567(12) 0.0593(7) Uani 1 1 d . . . . .
H10A H 0.074316 0.592846 0.077132 0.089 Uiso 1 1 calc GR . . . .
H10B H 0.046708 0.640784 0.017783 0.089 Uiso 1 1 calc GR . . . .
H10C H -0.052689 0.598852 0.052442 0.089 Uiso 1 1 calc GR . . . .


_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 1.6964(12) . ?
Al1 O2 1.7065(12) . ?
Al1 O3 1.7050(12) . ?
Al1 O4 1.8769(12) . ?
F11 C11 1.339(2) . ?
F12 C12 1.336(2) . ?
F13 C13 1.337(2) . ?
F14 C14 1.343(2) . ?
F15 C15 1.347(2) . ?
F21 C21 1.341(2) . ?
F22 C22 1.340(2) . ?
F23 C23 1.335(2) . ?
F24 C24 1.344(2) . ?
F25 C25 1.349(2) . ?
F31 C31 1.343(2) . ?
F32 C32 1.339(2) . ?
F33 C33 1.334(2) . ?
F34 C34 1.338(2) . ?
F35 C35 1.336(2) . ?
F41 C41 1.340(2) . ?
F42 C42 1.338(2) . ?
F43 C43 1.341(2) . ?
F44 C44 1.335(2) . ?
F45 C45 1.345(2) . ?
F51 C51 1.3444(19) . ?
F52 C52 1.340(2) . ?
F53 C53 1.334(2) . ?
F54 C54 1.3422(19) . ?
F55 C55 1.3453(19) . ?
F61 C61 1.344(2) . ?
F62 C62 1.336(2) . ?
F63 C63 1.342(2) . ?
F64 C64 1.348(2) . ?
F65 C65 1.346(2) . ?
F71 C71 1.339(2) . ?
F72 C72 1.344(2) . ?
F73 C73 1.336(2) . ?
F74 C74 1.338(2) . ?
F75 C75 1.356(2) . ?
F81 C81 1.347(2) . ?
F82 C82 1.341(2) . ?
F83 C83 1.335(2) . ?
F84 C84 1.337(2) . ?
F85 C85 1.343(2) . ?
F91 C91 1.345(2) . ?
F92 C92 1.339(2) . ?
F93 C93 1.336(2) . ?
F94 C94 1.336(2) . ?
F95 C95 1.344(2) . ?
O1 C1 1.373(2) . ?
O2 C2 1.3767(19) . ?
O3 C3 1.386(2) . ?
O4 C4 1.476(2) . ?
O4 C6 1.461(2) . ?
C1 C10 1.561(2) . ?
C1 C20 1.558(2) . ?
C1 C30 1.559(2) . ?
C61 C60 1.394(2) . ?
C61 C62 1.375(2) . ?
C2 C40 1.568(2) . ?
C2 C50 1.553(2) . ?
C2 C60 1.544(2) . ?
C3 C70 1.556(2) . ?
C3 C80 1.566(2) . ?
C3 C90 1.555(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.503(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.512(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 C11 1.388(3) . ?
C10 C15 1.398(3) . ?
C11 C12 1.385(3) . ?
C12 C13 1.373(3) . ?
C13 C14 1.376(3) . ?
C14 C15 1.377(3) . ?
C20 C21 1.396(2) . ?
C20 C25 1.389(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.372(3) . ?
C23 C24 1.376(3) . ?
C24 C25 1.375(3) . ?
C30 C31 1.386(3) . ?
C30 C35 1.394(3) . ?
C31 C32 1.383(3) . ?
C32 C33 1.372(3) . ?
C33 C34 1.370(3) . ?
C34 C35 1.375(3) . ?
C40 C41 1.389(2) . ?
C40 C45 1.386(2) . ?
C41 C42 1.382(2) . ?
C42 C43 1.372(3) . ?
C43 C44 1.376(3) . ?
C44 C45 1.381(2) . ?
C50 C51 1.383(2) . ?
C50 C55 1.398(2) . ?
C51 C52 1.383(2) . ?
C52 C53 1.372(3) . ?
C53 C54 1.377(3) . ?
C54 C55 1.371(3) . ?
C60 C65 1.390(2) . ?
C62 C63 1.378(3) . ?
C63 C64 1.369(3) . ?
C64 C65 1.380(3) . ?
C70 C71 1.389(3) . ?
C70 C75 1.391(2) . ?
C71 C72 1.381(3) . ?
C72 C73 1.370(3) . ?
C73 C74 1.378(3) . ?
C74 C75 1.374(3) . ?
C80 C81 1.392(2) . ?
C80 C85 1.390(2) . ?
C81 C82 1.372(3) . ?
C82 C83 1.375(3) . ?
C83 C84 1.372(3) . ?
C84 C85 1.386(3) . ?
C90 C91 1.391(2) . ?
C90 C95 1.390(3) . ?
C91 C92 1.385(3) . ?
C92 C93 1.370(3) . ?
C93 C94 1.374(3) . ?
C94 C95 1.378(3) . ?
C103 H103 0.9500 . ?
C103 C102 1.363(4) . ?
C103 C104 1.402(4) . ?
C100 C101 1.395(4) . ?
C100 C105 1.407(4) . ?
C100 C106 1.489(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.370(4) . ?
C102 H102 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.368(4) . ?
C105 H105 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 108.00(6) . . ?
O1 Al1 O3 118.47(6) . . ?
O1 Al1 O4 102.14(6) . . ?
O2 Al1 O4 100.41(6) . . ?
O3 Al1 O2 119.68(6) . . ?
O3 Al1 O4 104.81(6) . . ?
C1 O1 Al1 172.21(11) . . ?
C2 O2 Al1 158.77(11) . . ?
C3 O3 Al1 166.78(11) . . ?
C4 O4 Al1 118.03(10) . . ?
C6 O4 Al1 126.65(10) . . ?
C6 O4 C4 114.93(12) . . ?
O1 C1 C10 107.57(13) . . ?
O1 C1 C20 111.27(13) . . ?
O1 C1 C30 107.69(13) . . ?
C20 C1 C10 111.29(13) . . ?
C20 C1 C30 108.01(13) . . ?
C30 C1 C10 110.96(13) . . ?
F61 C61 C60 119.08(15) . . ?
F61 C61 C62 117.07(15) . . ?
C62 C61 C60 123.77(16) . . ?
O2 C2 C40 108.99(13) . . ?
O2 C2 C50 110.77(13) . . ?
O2 C2 C60 108.39(13) . . ?
C50 C2 C40 103.76(13) . . ?
C60 C2 C40 111.75(13) . . ?
C60 C2 C50 113.09(13) . . ?
O3 C3 C70 111.50(14) . . ?
O3 C3 C80 110.65(13) . . ?
O3 C3 C90 105.99(13) . . ?
C70 C3 C80 103.64(13) . . ?
C90 C3 C70 113.51(14) . . ?
C90 C3 C80 111.67(14) . . ?
O4 C4 H4A 108.8 . . ?
O4 C4 H4B 108.8 . . ?
O4 C4 C5 113.65(15) . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 H6A 109.1 . . ?
O4 C6 H6B 109.1 . . ?
O4 C6 C7 112.28(15) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C10 C1 126.32(15) . . ?
C11 C10 C15 114.28(16) . . ?
C15 C10 C1 119.37(15) . . ?
F11 C11 C10 121.97(16) . . ?
F11 C11 C12 114.74(16) . . ?
C12 C11 C10 123.29(17) . . ?
F12 C12 C11 119.45(17) . . ?
F12 C12 C13 120.45(16) . . ?
C13 C12 C11 120.10(17) . . ?
F13 C13 C12 121.24(17) . . ?
F13 C13 C14 119.94(17) . . ?
C12 C13 C14 118.82(16) . . ?
F14 C14 C13 119.57(16) . . ?
F14 C14 C15 120.43(17) . . ?
C13 C14 C15 120.00(17) . . ?
F15 C15 C10 119.80(15) . . ?
F15 C15 C14 116.68(16) . . ?
C14 C15 C10 123.45(17) . . ?
C21 C20 C1 122.42(15) . . ?
C25 C20 C1 123.10(16) . . ?
C25 C20 C21 114.37(16) . . ?
F21 C21 C20 121.81(15) . . ?
F21 C21 C22 115.23(16) . . ?
C22 C21 C20 122.89(17) . . ?
F22 C22 C21 119.62(18) . . ?
F22 C22 C23 119.91(17) . . ?
C23 C22 C21 120.45(18) . . ?
F23 C23 C22 120.50(19) . . ?
F23 C23 C24 120.85(19) . . ?
C22 C23 C24 118.59(17) . . ?
F24 C24 C23 120.15(18) . . ?
F24 C24 C25 119.77(19) . . ?
C25 C24 C23 120.04(18) . . ?
F25 C25 C20 120.99(16) . . ?
F25 C25 C24 115.29(17) . . ?
C24 C25 C20 123.63(18) . . ?
C31 C30 C1 119.78(15) . . ?
C31 C30 C35 114.58(16) . . ?
C35 C30 C1 125.64(16) . . ?
F31 C31 C30 120.85(15) . . ?
F31 C31 C32 115.58(16) . . ?
C32 C31 C30 123.55(17) . . ?
F32 C32 C31 119.42(18) . . ?
F32 C32 C33 120.76(17) . . ?
C33 C32 C31 119.82(18) . . ?
F33 C33 C32 121.01(19) . . ?
F33 C33 C34 120.58(19) . . ?
C34 C33 C32 118.41(17) . . ?
F34 C34 C33 119.97(18) . . ?
F34 C34 C35 118.94(19) . . ?
C33 C34 C35 121.09(18) . . ?
F35 C35 C30 121.21(16) . . ?
F35 C35 C34 116.26(17) . . ?
C34 C35 C30 122.50(18) . . ?
C41 C40 C2 126.48(15) . . ?
C45 C40 C2 118.15(15) . . ?
C45 C40 C41 115.09(15) . . ?
F41 C41 C40 122.22(15) . . ?
F41 C41 C42 115.18(15) . . ?
C42 C41 C40 122.56(16) . . ?
F42 C42 C41 119.20(16) . . ?
F42 C42 C43 120.53(15) . . ?
C43 C42 C41 120.24(16) . . ?
F43 C43 C42 120.58(16) . . ?
F43 C43 C44 120.22(17) . . ?
C42 C43 C44 119.19(16) . . ?
F44 C44 C43 120.23(16) . . ?
F44 C44 C45 120.35(16) . . ?
C43 C44 C45 119.41(16) . . ?
F45 C45 C40 120.40(15) . . ?
F45 C45 C44 116.05(15) . . ?
C44 C45 C40 123.46(16) . . ?
C51 C50 C2 125.38(15) . . ?
C51 C50 C55 114.56(15) . . ?
C55 C50 C2 119.98(14) . . ?
F51 C51 C50 123.18(15) . . ?
F51 C51 C52 114.23(14) . . ?
C50 C51 C52 122.59(15) . . ?
F52 C52 C51 118.93(15) . . ?
F52 C52 C53 120.27(16) . . ?
C53 C52 C51 120.80(16) . . ?
F53 C53 C52 120.83(16) . . ?
F53 C53 C54 120.77(15) . . ?
C52 C53 C54 118.38(16) . . ?
F54 C54 C53 119.88(16) . . ?
F54 C54 C55 120.19(15) . . ?
C55 C54 C53 119.86(15) . . ?
F55 C55 C50 119.47(15) . . ?
F55 C55 C54 116.89(15) . . ?
C54 C55 C50 123.61(16) . . ?
C61 C60 C2 117.74(15) . . ?
C65 C60 C61 115.12(15) . . ?
C65 C60 C2 127.09(16) . . ?
F62 C62 C61 121.04(16) . . ?
F62 C62 C63 120.04(16) . . ?
C61 C62 C63 118.92(17) . . ?
F63 C63 C62 119.97(17) . . ?
F63 C63 C64 120.68(17) . . ?
C64 C63 C62 119.34(16) . . ?
F64 C64 C63 119.84(16) . . ?
F64 C64 C65 119.38(17) . . ?
C63 C64 C65 120.76(16) . . ?
F65 C65 C60 122.31(15) . . ?
F65 C65 C64 115.72(15) . . ?
C64 C65 C60 121.97(17) . . ?
C71 C70 C3 124.98(15) . . ?
C71 C70 C75 114.45(16) . . ?
C75 C70 C3 120.47(15) . . ?
F71 C71 C70 122.32(16) . . ?
F71 C71 C72 115.22(16) . . ?
C72 C71 C70 122.45(17) . . ?
F72 C72 C71 119.26(17) . . ?
F72 C72 C73 119.95(18) . . ?
C73 C72 C71 120.79(18) . . ?
F73 C73 C72 121.03(19) . . ?
F73 C73 C74 120.35(18) . . ?
C72 C73 C74 118.62(18) . . ?
F74 C74 C73 120.28(18) . . ?
F74 C74 C75 120.27(18) . . ?
C75 C74 C73 119.43(18) . . ?
F75 C75 C70 118.91(16) . . ?
F75 C75 C74 117.07(16) . . ?
C74 C75 C70 123.97(17) . . ?
C81 C80 C3 117.93(15) . . ?
C85 C80 C3 127.26(15) . . ?
C85 C80 C81 114.64(15) . . ?
F81 C81 C80 119.82(15) . . ?
F81 C81 C82 116.59(16) . . ?
C82 C81 C80 123.57(17) . . ?
F82 C82 C81 120.20(17) . . ?
F82 C82 C83 119.81(16) . . ?
C81 C82 C83 119.97(17) . . ?
F83 C83 C82 120.51(17) . . ?
F83 C83 C84 120.74(17) . . ?
C84 C83 C82 118.73(17) . . ?
F84 C84 C83 119.39(16) . . ?
F84 C84 C85 120.24(16) . . ?
C83 C84 C85 120.37(17) . . ?
F85 C85 C80 122.02(15) . . ?
F85 C85 C84 115.35(15) . . ?
C84 C85 C80 122.63(16) . . ?
C91 C90 C3 127.21(16) . . ?
C95 C90 C3 118.00(15) . . ?
C95 C90 C91 114.46(16) . . ?
F91 C91 C90 122.00(16) . . ?
F91 C91 C92 115.24(16) . . ?
C92 C91 C90 122.70(18) . . ?
F92 C92 C91 119.80(18) . . ?
F92 C92 C93 119.75(17) . . ?
C93 C92 C91 120.40(17) . . ?
F93 C93 C92 120.42(18) . . ?
F93 C93 C94 120.47(19) . . ?
C92 C93 C94 119.09(17) . . ?
F94 C94 C93 120.56(17) . . ?
F94 C94 C95 120.00(17) . . ?
C93 C94 C95 119.41(18) . . ?
F95 C95 C90 119.79(15) . . ?
F95 C95 C94 116.27(16) . . ?
C94 C95 C90 123.93(17) . . ?
C102 C103 H103 120.5 . . ?
C102 C103 C104 119.0(3) . . ?
C104 C103 H103 120.5 . . ?
C101 C100 C105 117.6(3) . . ?
C101 C100 C106 122.4(3) . . ?
C105 C100 C106 120.0(3) . . ?
C100 C101 H101 118.9 . . ?
C102 C101 C100 122.2(3) . . ?
C102 C101 H101 118.9 . . ?
C103 C102 C101 120.1(3) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C103 C104 H104 119.2 . . ?
C105 C104 C103 121.5(3) . . ?
C105 C104 H104 119.2 . . ?
C100 C105 H105 120.2 . . ?
C104 C105 C100 119.6(3) . . ?
C104 C105 H105 120.2 . . ?
C100 C106 H10A 109.5 . . ?
C100 C106 H10B 109.5 . . ?
C100 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 211.4 48.3 ?
2 0.500 0.000 1.000 206.6 57.4 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_shelxl_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1863849'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H20 Al F46 Li O5'
_chemical_formula_weight         1788.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.5375(3)
_cell_length_b                   24.2062(5)
_cell_length_c                   20.9262(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0200(10)
_cell_angle_gamma                90.00
_cell_volume                     6653.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9624
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      29.06

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3520
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 Venture D8 CMOS'
_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            753649
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         30.07
_reflns_number_total             19478
_reflns_number_gt                18494
_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-2013 (Sheldrick 2013)'
_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. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 219 35 ' '
2 0.500 1.000 0.500 219 35 ' '
_platon_squeeze_details          
;
;
_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)+(0.0582P)²+15.0010P] 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         19478
_refine_ls_number_parameters     1067
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1828
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_restrained_S_all      1.240
_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
C1 C 0.52004(19) 0.47129(11) 0.77711(12) 0.0168(5) Uani 1 1 d . . .
C2 C 0.24998(19) 0.35034(10) 0.84172(12) 0.0140(4) Uani 1 1 d . . .
C3 C 0.1831(2) 0.44635(12) 0.61843(12) 0.0186(5) Uani 1 1 d . . .
C10 C 0.5336(2) 0.49025(12) 0.70910(13) 0.0189(5) Uani 1 1 d . . .
C11 C 0.5670(2) 0.45237(13) 0.66871(13) 0.0224(5) Uani 1 1 d . . .
C12 C 0.5829(2) 0.46629(14) 0.60802(14) 0.0263(6) Uani 1 1 d . . .
C13 C 0.5621(2) 0.51909(15) 0.58432(14) 0.0284(6) Uani 1 1 d . . .
C14 C 0.5215(2) 0.55670(14) 0.61990(15) 0.0267(6) Uani 1 1 d . . .
C15 C 0.5075(2) 0.54198(13) 0.68115(14) 0.0226(5) Uani 1 1 d . . .
C20 C 0.5071(2) 0.52226(11) 0.81961(12) 0.0168(5) Uani 1 1 d . . .
C21 C 0.5851(2) 0.56071(12) 0.83771(13) 0.0211(5) Uani 1 1 d . . .
C22 C 0.5789(2) 0.60689(12) 0.87515(14) 0.0235(6) Uani 1 1 d . . .
C23 C 0.4917(2) 0.61621(12) 0.89593(13) 0.0225(5) Uani 1 1 d . . .
C24 C 0.4131(2) 0.57936(12) 0.87911(13) 0.0212(5) Uani 1 1 d . . .
C25 C 0.4211(2) 0.53265(11) 0.84208(12) 0.0173(5) Uani 1 1 d . . .
C30 C 0.6150(2) 0.44134(11) 0.82001(13) 0.0182(5) Uani 1 1 d . . .
C31 C 0.6032(2) 0.41459(11) 0.87669(13) 0.0192(5) Uani 1 1 d . . .
C32 C 0.6809(3) 0.38581(13) 0.91829(14) 0.0269(6) Uani 1 1 d . . .
C33 C 0.7753(3) 0.38374(15) 0.90590(15) 0.0315(7) Uani 1 1 d . . .
C34 C 0.7919(2) 0.41151(15) 0.85211(16) 0.0299(7) Uani 1 1 d . . .
C35 C 0.7134(2) 0.44025(13) 0.81046(14) 0.0227(5) Uani 1 1 d . . .
C40 C 0.1568(2) 0.31062(10) 0.82016(13) 0.0164(5) Uani 1 1 d . . .
C41 C 0.1636(2) 0.26779(11) 0.77667(14) 0.0202(5) Uani 1 1 d . . .
C42 C 0.0869(2) 0.22969(11) 0.75501(16) 0.0270(6) Uani 1 1 d . . .
C43 C 0.0009(2) 0.23128(13) 0.77858(18) 0.0318(7) Uani 1 1 d . . .
C44 C -0.0082(2) 0.27165(13) 0.82293(17) 0.0281(6) Uani 1 1 d . . .
C45 C 0.0687(2) 0.31042(11) 0.84276(14) 0.0203(5) Uani 1 1 d . . .
C50 C 0.32866(19) 0.31421(10) 0.89082(12) 0.0149(4) Uani 1 1 d . . .
C51 C 0.4223(2) 0.29813(11) 0.88172(13) 0.0175(5) Uani 1 1 d . . .
C52 C 0.4874(2) 0.26350(11) 0.92597(14) 0.0199(5) Uani 1 1 d . . .
C53 C 0.4589(2) 0.24315(11) 0.98026(14) 0.0220(5) Uani 1 1 d . . .
C54 C 0.3666(2) 0.25805(11) 0.99099(13) 0.0196(5) Uani 1 1 d . . .
C55 C 0.3042(2) 0.29334(10) 0.94706(13) 0.0172(5) Uani 1 1 d . . .
C60 C 0.22409(19) 0.40396(10) 0.87463(12) 0.0140(4) Uani 1 1 d . . .
C61 C 0.28190(19) 0.42751(10) 0.93227(12) 0.0148(4) Uani 1 1 d . . .
C62 C 0.2602(2) 0.47896(11) 0.95427(12) 0.0180(5) Uani 1 1 d . . .
C63 C 0.1804(2) 0.50942(11) 0.91888(14) 0.0198(5) Uani 1 1 d . . .
C64 C 0.1223(2) 0.48811(11) 0.86075(14) 0.0201(5) Uani 1 1 d . . .
C65 C 0.1446(2) 0.43672(11) 0.83984(12) 0.0173(5) Uani 1 1 d . . .
C70 C 0.0785(2) 0.43379(11) 0.63375(12) 0.0174(5) Uani 1 1 d . . .
C71 C 0.0566(2) 0.37926(11) 0.64604(12) 0.0184(5) Uani 1 1 d . . .
C72 C -0.0354(2) 0.36316(12) 0.65769(13) 0.0212(5) Uani 1 1 d . . .
C73 C -0.1089(2) 0.40203(14) 0.65940(13) 0.0239(6) Uani 1 1 d . . .
C74 C -0.0903(2) 0.45644(13) 0.64786(13) 0.0230(5) Uani 1 1 d . . .
C75 C 0.0013(2) 0.47112(12) 0.63480(13) 0.0199(5) Uani 1 1 d . . .
C80 C 0.2007(2) 0.50913(12) 0.61092(13) 0.0197(5) Uani 1 1 d . . .
C81 C 0.2104(2) 0.53639(11) 0.55439(13) 0.0197(5) Uani 1 1 d . . .
C82 C 0.2339(2) 0.59227(13) 0.55382(16) 0.0267(6) Uani 1 1 d . . .
C83 C 0.2490(3) 0.62257(13) 0.61083(19) 0.0343(7) Uani 1 1 d . . .
C84 C 0.2375(3) 0.59733(16) 0.66713(18) 0.0372(8) Uani 1 1 d . . .
C85 C 0.2131(2) 0.54241(15) 0.66683(15) 0.0299(6) Uani 1 1 d . . .
C90 C 0.1871(2) 0.41537(11) 0.55407(13) 0.0181(5) Uani 1 1 d . . .
C91 C 0.1014(2) 0.40448(11) 0.50338(13) 0.0175(5) Uani 1 1 d . . .
C92 C 0.1053(2) 0.37645(11) 0.44665(14) 0.0216(5) Uani 1 1 d . . .
C93 C 0.1978(3) 0.35891(12) 0.43758(16) 0.0272(6) Uani 1 1 d . . .
C94 C 0.2841(3) 0.36961(14) 0.48604(18) 0.0311(7) Uani 1 1 d . . .
C95 C 0.2790(2) 0.39824(13) 0.54236(15) 0.0256(6) Uani 1 1 d . . .
C100 C 0.3172(4) 0.19993(17) 0.6161(3) 0.0550(12) Uani 1 1 d . . .
H10A H 0.2778 0.1938 0.6497 0.066 Uiso 1 1 calc R . .
H10B H 0.3164 0.1653 0.5909 0.066 Uiso 1 1 calc R . .
C101 C 0.2707(4) 0.2451(2) 0.5714(3) 0.0610(14) Uani 1 1 d . . .
H10C H 0.2738 0.2795 0.5965 0.092 Uiso 1 1 calc R . .
H10D H 0.1995 0.2360 0.5510 0.092 Uiso 1 1 calc R . .
H10E H 0.3080 0.2497 0.5370 0.092 Uiso 1 1 calc R . .
C102 C 0.4883(4) 0.1686(2) 0.6719(3) 0.0599(13) Uani 1 1 d . . .
H10F H 0.5600 0.1810 0.6794 0.072 Uiso 1 1 calc R . .
H10G H 0.4769 0.1387 0.6387 0.072 Uiso 1 1 calc R . .
C103 C 0.4686(5) 0.1474(3) 0.7357(3) 0.0803(19) Uani 1 1 d . . .
H10H H 0.4729 0.1780 0.7668 0.120 Uiso 1 1 calc R . .
H10I H 0.5197 0.1194 0.7546 0.120 Uiso 1 1 calc R . .
H10J H 0.4005 0.1309 0.7270 0.120 Uiso 1 1 calc R . .
C104 C 0.6948(3) 0.27401(17) 0.7230(2) 0.0402(8) Uani 1 1 d . . .
H10K H 0.7484 0.3018 0.7231 0.048 Uiso 1 1 calc R . .
H10L H 0.7259 0.2369 0.7247 0.048 Uiso 1 1 calc R . .
C105 C 0.6532(3) 0.28204(16) 0.7809(2) 0.0396(8) Uani 1 1 d . . .
H10M H 0.6199 0.3182 0.7781 0.059 Uiso 1 1 calc R . .
H10N H 0.7084 0.2803 0.8209 0.059 Uiso 1 1 calc R . .
H10O H 0.6033 0.2530 0.7822 0.059 Uiso 1 1 calc R . .
C106 C 0.6572(3) 0.2720(2) 0.6075(2) 0.0494(10) Uani 1 1 d . . .
H10P H 0.6851 0.2343 0.6072 0.059 Uiso 1 1 calc R . .
H10Q H 0.7129 0.2988 0.6087 0.059 Uiso 1 1 calc R . .
C107 C 0.5752(3) 0.2809(2) 0.5479(2) 0.0517(11) Uani 1 1 d . . .
H10R H 0.5207 0.2540 0.5467 0.078 Uiso 1 1 calc R . .
H10S H 0.6023 0.2762 0.5089 0.078 Uiso 1 1 calc R . .
H10T H 0.5481 0.3184 0.5485 0.078 Uiso 1 1 calc R . .
Al01 Al 0.34186(6) 0.39303(3) 0.73054(3) 0.01208(14) Uani 1 1 d . . .
F1 F 0.3879(2) 0.33540(10) 0.69544(11) 0.0484(6) Uani 1 1 d . . .
F11 F 0.58723(14) 0.40035(8) 0.68909(8) 0.0263(4) Uani 1 1 d . . .
F12 F 0.61813(16) 0.42869(9) 0.57254(9) 0.0352(5) Uani 1 1 d . . .
F13 F 0.57955(16) 0.53309(10) 0.52607(9) 0.0363(5) Uani 1 1 d . . .
F14 F 0.49427(17) 0.60721(9) 0.59588(10) 0.0367(5) Uani 1 1 d . . .
F15 F 0.46681(14) 0.58177(8) 0.71156(9) 0.0273(4) Uani 1 1 d . . .
F21 F 0.66997(13) 0.55515(8) 0.81568(10) 0.0324(4) Uani 1 1 d . . .
F22 F 0.65595(15) 0.64312(9) 0.89026(11) 0.0364(5) Uani 1 1 d . . .
F23 F 0.48285(16) 0.66110(8) 0.93119(9) 0.0318(4) Uani 1 1 d . . .
F24 F 0.32725(15) 0.58873(8) 0.89823(11) 0.0332(4) Uani 1 1 d . . .
F25 F 0.34037(14) 0.49939(8) 0.82921(9) 0.0280(4) Uani 1 1 d . . .
F31 F 0.51498(14) 0.41724(7) 0.89469(8) 0.0240(3) Uani 1 1 d . . .
F32 F 0.66389(18) 0.36054(8) 0.97164(9) 0.0353(5) Uani 1 1 d . . .
F33 F 0.85044(18) 0.35563(11) 0.94594(10) 0.0459(6) Uani 1 1 d . . .
F34 F 0.88427(15) 0.41113(11) 0.83910(11) 0.0440(6) Uani 1 1 d . . .
F35 F 0.73855(13) 0.46701(8) 0.76081(8) 0.0265(4) Uani 1 1 d . . .
F41 F 0.24834(14) 0.26052(7) 0.75497(9) 0.0249(4) Uani 1 1 d . . .
F42 F 0.09614(16) 0.19134(8) 0.71077(11) 0.0398(5) Uani 1 1 d . . .
F43 F -0.07427(16) 0.19475(9) 0.75756(13) 0.0469(6) Uani 1 1 d . . .
F44 F -0.09154(15) 0.27411(9) 0.84644(12) 0.0394(5) Uani 1 1 d . . .
F45 F 0.05229(12) 0.34826(7) 0.88591(8) 0.0226(3) Uani 1 1 d . . .
F51 F 0.45763(13) 0.31445(7) 0.83062(8) 0.0236(3) Uani 1 1 d . . .
F52 F 0.57800(13) 0.25040(8) 0.91545(9) 0.0274(4) Uani 1 1 d . . .
F53 F 0.52164(15) 0.21014(8) 1.02308(9) 0.0298(4) Uani 1 1 d . . .
F54 F 0.33842(15) 0.23978(8) 1.04396(9) 0.0276(4) Uani 1 1 d . . .
F55 F 0.21675(12) 0.30818(7) 0.96160(8) 0.0217(3) Uani 1 1 d . . .
F61 F 0.36397(12) 0.40209(6) 0.96979(8) 0.0192(3) Uani 1 1 d . . .
F62 F 0.31990(14) 0.49933(7) 1.01005(8) 0.0254(4) Uani 1 1 d . . .
F63 F 0.16044(14) 0.55941(7) 0.93938(9) 0.0250(4) Uani 1 1 d . . .
F64 F 0.04464(15) 0.51738(7) 0.82465(9) 0.0296(4) Uani 1 1 d . . .
F65 F 0.08470(13) 0.41811(7) 0.78332(8) 0.0234(3) Uani 1 1 d . . .
F71 F 0.12486(13) 0.33912(7) 0.64501(9) 0.0245(3) Uani 1 1 d . . .
F72 F -0.05365(14) 0.30990(8) 0.66762(9) 0.0293(4) Uani 1 1 d . . .
F73 F -0.19726(14) 0.38681(9) 0.67177(10) 0.0324(4) Uani 1 1 d . . .
F74 F -0.16116(14) 0.49480(8) 0.64844(10) 0.0313(4) Uani 1 1 d . . .
F75 F 0.00969(14) 0.52506(7) 0.62088(9) 0.0277(4) Uani 1 1 d . . .
F81 F 0.19629(15) 0.51125(7) 0.49614(8) 0.0262(4) Uani 1 1 d . . .
F82 F 0.24133(17) 0.61658(8) 0.49810(11) 0.0385(5) Uani 1 1 d . . .
F83 F 0.2726(2) 0.67624(9) 0.61085(14) 0.0525(7) Uani 1 1 d . . .
F84 F 0.2496(2) 0.62686(11) 0.72269(13) 0.0595(7) Uani 1 1 d . . .
F85 F 0.19640(18) 0.52131(11) 0.72219(9) 0.0436(5) Uani 1 1 d . . .
F91 F 0.00867(12) 0.42213(8) 0.50642(8) 0.0232(3) Uani 1 1 d . . .
F92 F 0.01967(15) 0.36548(8) 0.40123(9) 0.0282(4) Uani 1 1 d . . .
F93 F 0.20328(18) 0.33191(9) 0.38294(11) 0.0404(5) Uani 1 1 d . . .
F94 F 0.37417(17) 0.35234(11) 0.47791(13) 0.0472(6) Uani 1 1 d . . .
F95 F 0.36812(14) 0.41044(11) 0.58375(10) 0.0406(5) Uani 1 1 d . . .
O1 O 0.43957(15) 0.43574(10) 0.76769(10) 0.0249(4) Uani 1 1 d . . .
O2 O 0.28114(15) 0.36583(7) 0.78704(9) 0.0178(4) Uani 1 1 d . . .
O3 O 0.25923(16) 0.42878(10) 0.67016(10) 0.0295(5) Uani 1 1 d . . .
O4 O 0.6167(2) 0.27928(13) 0.66521(14) 0.0452(7) Uani 1 1 d . . .
O5 O 0.4202(3) 0.21466(12) 0.64768(16) 0.0553(8) Uani 1 1 d . . .
Li1 Li 0.4743(5) 0.2905(3) 0.6648(4) 0.0437(16) 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
C1 O1 1.365(3) . ?
C1 C10 1.548(4) . ?
C1 C20 1.556(4) . ?
C1 C30 1.557(4) . ?
C2 O2 1.364(3) . ?
C2 C60 1.549(3) . ?
C2 C50 1.557(3) . ?
C2 C40 1.563(4) . ?
C3 O3 1.369(3) . ?
C3 C80 1.552(4) . ?
C3 C90 1.554(4) . ?
C3 C70 1.556(4) . ?
C10 C15 1.391(4) . ?
C10 C11 1.395(4) . ?
C11 F11 1.336(4) . ?
C11 C12 1.380(4) . ?
C12 F12 1.334(3) . ?
C12 C13 1.375(5) . ?
C13 F13 1.340(3) . ?
C13 C14 1.373(5) . ?
C14 F14 1.339(4) . ?
C14 C15 1.387(4) . ?
C15 F15 1.344(3) . ?
C20 C25 1.381(4) . ?
C20 C21 1.390(4) . ?
C21 F21 1.344(3) . ?
C21 C22 1.379(4) . ?
C22 F22 1.340(3) . ?
C22 C23 1.372(4) . ?
C23 F23 1.335(3) . ?
C23 C24 1.368(4) . ?
C24 F24 1.337(3) . ?
C24 C25 1.390(4) . ?
C25 F25 1.331(3) . ?
C30 C35 1.394(4) . ?
C30 C31 1.394(4) . ?
C31 F31 1.338(3) . ?
C31 C32 1.381(4) . ?
C32 F32 1.341(4) . ?
C32 C33 1.365(5) . ?
C33 F33 1.337(3) . ?
C33 C34 1.375(5) . ?
C34 F34 1.343(4) . ?
C34 C35 1.387(4) . ?
C35 F35 1.336(3) . ?
C40 C45 1.386(4) . ?
C40 C41 1.397(4) . ?
C41 F41 1.343(3) . ?
C41 C42 1.381(4) . ?
C42 F42 1.338(4) . ?
C42 C43 1.370(5) . ?
C43 F43 1.339(3) . ?
C43 C44 1.374(5) . ?
C44 F44 1.337(4) . ?
C44 C45 1.388(4) . ?
C45 F45 1.342(3) . ?
C50 C51 1.383(4) . ?
C50 C55 1.392(4) . ?
C51 F51 1.333(3) . ?
C51 C52 1.394(4) . ?
C52 F52 1.335(3) . ?
C52 C53 1.377(4) . ?
C53 F53 1.339(3) . ?
C53 C54 1.370(4) . ?
C54 F54 1.332(3) . ?
C54 C55 1.383(4) . ?
C55 F55 1.341(3) . ?
C60 C61 1.391(3) . ?
C60 C65 1.392(3) . ?
C61 F61 1.344(3) . ?
C61 C62 1.384(4) . ?
C62 F62 1.343(3) . ?
C62 C63 1.368(4) . ?
C63 F63 1.333(3) . ?
C63 C64 1.379(4) . ?
C64 F64 1.339(3) . ?
C64 C65 1.376(4) . ?
C65 F65 1.339(3) . ?
C70 C75 1.385(4) . ?
C70 C71 1.390(4) . ?
C71 F71 1.344(3) . ?
C71 C72 1.382(4) . ?
C72 F72 1.338(3) . ?
C72 C73 1.376(4) . ?
C73 F73 1.336(3) . ?
C73 C74 1.373(4) . ?
C74 F74 1.338(3) . ?
C74 C75 1.379(4) . ?
C75 F75 1.348(3) . ?
C80 C81 1.388(4) . ?
C80 C85 1.397(4) . ?
C81 F81 1.334(3) . ?
C81 C82 1.390(4) . ?
C82 F82 1.331(4) . ?
C82 C83 1.373(5) . ?
C83 F83 1.338(4) . ?
C83 C84 1.369(6) . ?
C84 F84 1.341(4) . ?
C84 C85 1.369(5) . ?
C85 F85 1.335(4) . ?
C90 C95 1.388(4) . ?
C90 C91 1.394(4) . ?
C91 F91 1.342(3) . ?
C91 C92 1.379(4) . ?
C92 F92 1.336(3) . ?
C92 C93 1.378(4) . ?
C93 F93 1.335(4) . ?
C93 C94 1.373(5) . ?
C94 F94 1.339(4) . ?
C94 C95 1.383(5) . ?
C95 F95 1.337(4) . ?
C100 O5 1.435(6) . ?
C100 C101 1.477(7) . ?
C102 O5 1.457(6) . ?
C102 C103 1.515(8) . ?
C104 O4 1.406(5) . ?
C104 C105 1.466(6) . ?
C106 O4 1.452(5) . ?
C106 C107 1.470(6) . ?
Al01 O3 1.706(2) . ?
Al01 O1 1.710(2) . ?
Al01 O2 1.726(2) . ?
Al01 F1 1.759(2) . ?
F1 Li1 1.824(7) . ?
O4 Li1 1.945(7) . ?
O5 Li1 1.976(8) . ?

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 C1 C10 108.8(2) . . ?
O1 C1 C20 112.7(2) . . ?
C10 C1 C20 110.2(2) . . ?
O1 C1 C30 108.0(2) . . ?
C10 C1 C30 113.8(2) . . ?
C20 C1 C30 103.37(19) . . ?
O2 C2 C60 106.97(19) . . ?
O2 C2 C50 114.0(2) . . ?
C60 C2 C50 111.69(19) . . ?
O2 C2 C40 108.6(2) . . ?
C60 C2 C40 113.0(2) . . ?
C50 C2 C40 102.71(19) . . ?
O3 C3 C80 106.2(2) . . ?
O3 C3 C90 111.0(2) . . ?
C80 C3 C90 110.3(2) . . ?
O3 C3 C70 109.0(2) . . ?
C80 C3 C70 112.5(2) . . ?
C90 C3 C70 108.0(2) . . ?
C15 C10 C11 115.1(3) . . ?
C15 C10 C1 125.4(2) . . ?
C11 C10 C1 119.4(3) . . ?
F11 C11 C12 117.3(3) . . ?
F11 C11 C10 119.8(3) . . ?
C12 C11 C10 122.9(3) . . ?
F12 C12 C13 120.2(3) . . ?
F12 C12 C11 120.1(3) . . ?
C13 C12 C11 119.7(3) . . ?
F13 C13 C14 120.5(3) . . ?
F13 C13 C12 119.8(3) . . ?
C14 C13 C12 119.6(3) . . ?
F14 C14 C13 120.8(3) . . ?
F14 C14 C15 119.6(3) . . ?
C13 C14 C15 119.6(3) . . ?
F15 C15 C14 114.6(3) . . ?
F15 C15 C10 122.5(2) . . ?
C14 C15 C10 122.8(3) . . ?
C25 C20 C21 115.7(2) . . ?
C25 C20 C1 124.1(2) . . ?
C21 C20 C1 120.2(2) . . ?
F21 C21 C22 116.8(3) . . ?
F21 C21 C20 119.7(2) . . ?
C22 C21 C20 123.4(3) . . ?
F22 C22 C23 119.9(3) . . ?
F22 C22 C21 120.9(3) . . ?
C23 C22 C21 119.3(3) . . ?
F23 C23 C24 120.3(3) . . ?
F23 C23 C22 120.6(3) . . ?
C24 C23 C22 119.1(3) . . ?
F24 C24 C23 119.4(3) . . ?
F24 C24 C25 119.7(3) . . ?
C23 C24 C25 120.9(3) . . ?
F25 C25 C20 122.7(2) . . ?
F25 C25 C24 115.7(2) . . ?
C20 C25 C24 121.6(3) . . ?
C35 C30 C31 115.1(2) . . ?
C35 C30 C1 127.6(2) . . ?
C31 C30 C1 117.2(2) . . ?
F31 C31 C32 116.3(3) . . ?
F31 C31 C30 120.8(2) . . ?
C32 C31 C30 122.9(3) . . ?
F32 C32 C33 119.9(3) . . ?
F32 C32 C31 119.8(3) . . ?
C33 C32 C31 120.3(3) . . ?
F33 C33 C32 120.3(3) . . ?
F33 C33 C34 120.8(3) . . ?
C32 C33 C34 118.9(3) . . ?
F34 C34 C33 120.5(3) . . ?
F34 C34 C35 119.0(3) . . ?
C33 C34 C35 120.5(3) . . ?
F35 C35 C34 115.6(3) . . ?
F35 C35 C30 122.3(3) . . ?
C34 C35 C30 122.2(3) . . ?
C45 C40 C41 114.7(2) . . ?
C45 C40 C2 127.2(2) . . ?
C41 C40 C2 117.9(2) . . ?
F41 C41 C42 116.0(2) . . ?
F41 C41 C40 120.9(2) . . ?
C42 C41 C40 123.1(3) . . ?
F42 C42 C43 119.9(3) . . ?
F42 C42 C41 120.1(3) . . ?
C43 C42 C41 120.0(3) . . ?
F43 C43 C42 120.5(3) . . ?
F43 C43 C44 120.4(3) . . ?
C42 C43 C44 119.1(3) . . ?
F44 C44 C43 120.1(3) . . ?
F44 C44 C45 119.9(3) . . ?
C43 C44 C45 120.0(3) . . ?
F45 C45 C40 121.6(2) . . ?
F45 C45 C44 115.4(3) . . ?
C40 C45 C44 123.0(3) . . ?
C51 C50 C55 115.3(2) . . ?
C51 C50 C2 124.8(2) . . ?
C55 C50 C2 119.8(2) . . ?
F51 C51 C50 123.1(2) . . ?
F51 C51 C52 114.8(2) . . ?
C50 C51 C52 122.1(2) . . ?
F52 C52 C53 120.2(2) . . ?
F52 C52 C51 119.5(3) . . ?
C53 C52 C51 120.3(3) . . ?
F53 C53 C54 120.2(3) . . ?
F53 C53 C52 120.4(3) . . ?
C54 C53 C52 119.4(2) . . ?
F54 C54 C53 120.4(2) . . ?
F54 C54 C55 120.4(3) . . ?
C53 C54 C55 119.2(3) . . ?
F55 C55 C54 116.5(2) . . ?
F55 C55 C50 119.9(2) . . ?
C54 C55 C50 123.6(3) . . ?
C61 C60 C65 114.9(2) . . ?
C61 C60 C2 126.1(2) . . ?
C65 C60 C2 118.3(2) . . ?
F61 C61 C62 115.5(2) . . ?
F61 C61 C60 122.1(2) . . ?
C62 C61 C60 122.5(2) . . ?
F62 C62 C63 120.2(2) . . ?
F62 C62 C61 119.2(2) . . ?
C63 C62 C61 120.6(2) . . ?
F63 C63 C62 120.6(2) . . ?
F63 C63 C64 120.5(2) . . ?
C62 C63 C64 118.9(2) . . ?
F64 C64 C65 120.1(2) . . ?
F64 C64 C63 120.1(2) . . ?
C65 C64 C63 119.8(2) . . ?
F65 C65 C64 116.9(2) . . ?
F65 C65 C60 119.7(2) . . ?
C64 C65 C60 123.4(2) . . ?
C75 C70 C71 114.9(2) . . ?
C75 C70 C3 127.1(2) . . ?
C71 C70 C3 117.9(2) . . ?
F71 C71 C72 116.8(2) . . ?
F71 C71 C70 120.4(2) . . ?
C72 C71 C70 122.8(3) . . ?
F72 C72 C73 119.5(3) . . ?
F72 C72 C71 120.5(3) . . ?
C73 C72 C71 120.0(3) . . ?
F73 C73 C74 120.6(3) . . ?
F73 C73 C72 120.2(3) . . ?
C74 C73 C72 119.1(3) . . ?
F74 C74 C73 120.1(3) . . ?
F74 C74 C75 120.3(3) . . ?
C73 C74 C75 119.6(3) . . ?
F75 C75 C74 114.8(2) . . ?
F75 C75 C70 121.6(2) . . ?
C74 C75 C70 123.5(3) . . ?
C81 C80 C85 115.0(3) . . ?
C81 C80 C3 126.9(2) . . ?
C85 C80 C3 118.0(3) . . ?
F81 C81 C80 122.7(2) . . ?
F81 C81 C82 114.7(3) . . ?
C80 C81 C82 122.6(3) . . ?
F82 C82 C83 119.9(3) . . ?
F82 C82 C81 120.2(3) . . ?
C83 C82 C81 119.9(3) . . ?
F83 C83 C84 120.7(3) . . ?
F83 C83 C82 120.3(4) . . ?
C84 C83 C82 119.0(3) . . ?
F84 C84 C85 120.0(4) . . ?
F84 C84 C83 119.5(3) . . ?
C85 C84 C83 120.5(3) . . ?
F85 C85 C84 117.3(3) . . ?
F85 C85 C80 119.7(3) . . ?
C84 C85 C80 122.9(3) . . ?
C95 C90 C91 115.1(3) . . ?
C95 C90 C3 121.2(2) . . ?
C91 C90 C3 123.6(2) . . ?
F91 C91 C92 115.4(2) . . ?
F91 C91 C90 121.3(2) . . ?
C92 C91 C90 123.3(3) . . ?
F92 C92 C93 120.1(3) . . ?
F92 C92 C91 120.2(3) . . ?
C93 C92 C91 119.7(3) . . ?
F93 C93 C94 120.7(3) . . ?
F93 C93 C92 120.7(3) . . ?
C94 C93 C92 118.6(3) . . ?
F94 C94 C93 119.0(3) . . ?
F94 C94 C95 120.0(3) . . ?
C93 C94 C95 121.0(3) . . ?
F95 C95 C94 116.1(3) . . ?
F95 C95 C90 121.8(3) . . ?
C94 C95 C90 122.1(3) . . ?
O5 C100 C101 109.0(3) . . ?
O5 C102 C103 109.5(5) . . ?
O4 C104 C105 109.8(3) . . ?
O4 C106 C107 109.2(3) . . ?
O3 Al01 O1 109.04(12) . . ?
O3 Al01 O2 111.42(11) . . ?
O1 Al01 O2 111.32(10) . . ?
O3 Al01 F1 109.13(12) . . ?
O1 Al01 F1 110.86(13) . . ?
O2 Al01 F1 105.01(11) . . ?
Al01 F1 Li1 160.4(3) . . ?
C1 O1 Al01 161.69(19) . . ?
C2 O2 Al01 167.10(18) . . ?
C3 O3 Al01 167.4(2) . . ?
C104 O4 C106 110.4(3) . . ?
C104 O4 Li1 123.6(3) . . ?
C106 O4 Li1 125.9(3) . . ?
C100 O5 C102 115.6(3) . . ?
C100 O5 Li1 126.2(3) . . ?
C102 O5 Li1 118.1(3) . . ?
F1 Li1 O4 143.2(4) . . ?
F1 Li1 O5 112.1(4) . . ?
O4 Li1 O5 101.3(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.07
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.678
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.088
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
####################################################################### 
# 
# 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_koegelj170627_0
_database_code_depnum_ccdc_archive 'CCDC 1818683'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2017-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C73 H32 Al Cs F46 O7'
_chemical_formula_sum            'C73 H32 Al Cs F46 O7'
_chemical_formula_weight         2054.87
_chemical_melting_point          ?
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'
Cs Cs -0.3680 2.1192 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4499(5)
_cell_length_b                   13.5054(5)
_cell_length_c                   44.2327(16)
_cell_angle_alpha                98.1980(10)
_cell_angle_beta                 92.5750(10)
_cell_angle_gamma                90.2870(10)
_cell_volume                     7944.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9811
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0699 before and 0.0596 after correction. The Ratio of minimum to maximum transmission is 0.9124. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4032
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            535842
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.209
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24505
_reflns_number_total             31254
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.338
_refine_diff_density_min         -1.736
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2306
_refine_ls_number_reflns         31254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+25.0390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1T(H1TA,H1TB), C2T(H2TA,H2TB), C3T(H3TA,H3TB), C4T(H4TA,H4TB), C5T(H5TA,
 H5TB), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C8T(H8TA,H8TB), C9T(H9TA,H9TB),
 C10T(H10A,H10B), C11T(H11A,H11B), C12T(H12A,H12B), C13T(H13A,H13B), C14T(H14A,
 H14B), C15T(H15A,H15B), C16T(H16A,H16B), C17T(H17A,H17B), C18T(H18A,H18B),
 C19T(H19A,H19B), C20T(H20A,H20B), C21T(H21A,H21B), C22T(H22A,H22B), C23T(H23A,
 H23B), C24T(H24A,H24B), C25T(H25A,H25B), C26T(H26A,H26B), C27T(H27A,H27B),
 C28T(H28A,H28B), C29T(H29A,H29B), C30T(H30A,H30B), C31T(H31A,H31B), C32T(H32A,
 H32B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.86113(2) 0.87733(2) 0.88044(2) 0.03636(8) Uani 1 1 d . . . . .
Al1 Al 0.71253(7) 0.58597(7) 0.88620(2) 0.0121(2) Uani 1 1 d . . . . .
F1 F 0.78570(15) 0.67480(15) 0.87470(5) 0.0232(5) Uani 1 1 d . . . . .
F11 F 0.64698(15) 0.58003(16) 0.81341(5) 0.0232(5) Uani 1 1 d . . . . .
F12 F 0.47366(17) 0.55590(19) 0.78209(5) 0.0337(6) Uani 1 1 d . . . . .
F13 F 0.39061(18) 0.3717(2) 0.76621(5) 0.0432(7) Uani 1 1 d . . . . .
F14 F 0.4900(2) 0.2081(2) 0.78194(6) 0.0491(7) Uani 1 1 d . . . . .
F15 F 0.66191(19) 0.22866(17) 0.81225(6) 0.0364(6) Uani 1 1 d . . . . .
F21 F 0.85498(18) 0.31035(16) 0.78649(4) 0.0269(5) Uani 1 1 d . . . . .
F22 F 0.9532(2) 0.14137(17) 0.78992(5) 0.0354(6) Uani 1 1 d . . . . .
F23 F 0.96942(19) 0.06600(17) 0.84412(6) 0.0367(6) Uani 1 1 d . . . . .
F24 F 0.88847(19) 0.16628(17) 0.89394(5) 0.0345(6) Uani 1 1 d . . . . .
F25 F 0.78991(18) 0.33208(17) 0.89166(5) 0.0293(5) Uani 1 1 d . . . . .
F31 F 0.92801(15) 0.51191(16) 0.86864(4) 0.0228(5) Uani 1 1 d . . . . .
F32 F 1.05612(17) 0.64240(19) 0.85257(5) 0.0340(6) Uani 1 1 d . . . . .
F33 F 1.04431(17) 0.69341(18) 0.79494(6) 0.0352(6) Uani 1 1 d . . . . .
F34 F 0.90219(17) 0.60562(18) 0.75403(5) 0.0316(6) Uani 1 1 d . . . . .
F35 F 0.77018(15) 0.48030(16) 0.76981(4) 0.0223(5) Uani 1 1 d . . . . .
F41 F 0.47893(15) 0.45927(15) 0.85235(4) 0.0216(5) Uani 1 1 d . . . . .
F42 F 0.42050(17) 0.28711(16) 0.86798(5) 0.0285(5) Uani 1 1 d . . . . .
F43 F 0.35390(16) 0.27883(15) 0.92477(5) 0.0259(5) Uani 1 1 d . . . . .
F44 F 0.35379(16) 0.44926(16) 0.96605(5) 0.0252(5) Uani 1 1 d . . . . .
F45 F 0.41351(14) 0.62029(14) 0.95197(4) 0.0168(4) Uani 1 1 d . . . . .
F51 F 0.56642(17) 0.78851(16) 0.85596(5) 0.0268(5) Uani 1 1 d . . . . .
F52 F 0.4860(2) 0.83691(19) 0.80447(6) 0.0413(6) Uani 1 1 d . . . . .
F53 F 0.3129(2) 0.7501(2) 0.77953(5) 0.0467(7) Uani 1 1 d . . . . .
F54 F 0.22293(18) 0.6095(2) 0.80777(6) 0.0430(7) Uani 1 1 d . . . . .
F55 F 0.29703(15) 0.56160(18) 0.85942(5) 0.0279(5) Uani 1 1 d . . . . .
F61 F 0.31009(15) 0.71930(16) 0.90880(5) 0.0224(5) Uani 1 1 d . . . . .
F62 F 0.27962(16) 0.88574(17) 0.94711(5) 0.0290(5) Uani 1 1 d . . . . .
F63 F 0.43750(18) 1.00037(17) 0.97278(5) 0.0357(6) Uani 1 1 d . . . . .
F64 F 0.62542(17) 0.94244(16) 0.95914(6) 0.0322(6) Uani 1 1 d . . . . .
F65 F 0.65843(15) 0.77988(15) 0.92134(5) 0.0228(5) Uani 1 1 d . . . . .
F71 F 0.95235(14) 0.65911(15) 0.99460(4) 0.0189(4) Uani 1 1 d . . . . .
F72 F 0.91001(15) 0.80539(15) 1.03775(5) 0.0217(5) Uani 1 1 d . . . . .
F73 F 0.72114(16) 0.87031(15) 1.04475(5) 0.0243(5) Uani 1 1 d . . . . .
F74 F 0.57076(15) 0.77839(16) 1.00745(5) 0.0242(5) Uani 1 1 d . . . . .
F75 F 0.60869(14) 0.62713(15) 0.96485(4) 0.0185(4) Uani 1 1 d . . . . .
F81 F 0.62920(14) 0.41693(15) 0.92005(4) 0.0182(4) Uani 1 1 d . . . . .
F82 F 0.56154(15) 0.26496(15) 0.94365(5) 0.0223(5) Uani 1 1 d . . . . .
F83 F 0.64007(15) 0.21662(15) 0.99733(5) 0.0231(5) Uani 1 1 d . . . . .
F84 F 0.79248(15) 0.32880(15) 1.02701(4) 0.0217(5) Uani 1 1 d . . . . .
F85 F 0.86925(14) 0.48017(14) 1.00258(4) 0.0179(4) Uani 1 1 d . . . . .
F91 F 0.92559(15) 0.36789(14) 0.94394(5) 0.0193(4) Uani 1 1 d . . . . .
F92 F 1.10976(16) 0.36737(16) 0.92622(5) 0.0274(5) Uani 1 1 d . . . . .
F93 F 1.19667(15) 0.53541(17) 0.91215(5) 0.0276(5) Uani 1 1 d . . . . .
F94 F 1.09175(15) 0.70914(16) 0.91672(5) 0.0247(5) Uani 1 1 d . . . . .
F95 F 0.90640(15) 0.71336(14) 0.93432(5) 0.0188(4) Uani 1 1 d . . . . .
O1 O 0.72957(17) 0.47385(17) 0.86239(5) 0.0148(5) Uani 1 1 d . . . . .
O2 O 0.59069(17) 0.62321(18) 0.88253(5) 0.0150(5) Uani 1 1 d . . . . .
O3 O 0.74143(17) 0.57524(17) 0.92382(5) 0.0147(5) Uani 1 1 d . . . . .
O4 O 0.8385(3) 0.8227(3) 0.80977(7) 0.0592(11) Uani 1 1 d . . . . .
O5 O 1.0825(3) 0.9179(3) 0.87786(10) 0.0600(10) Uani 1 1 d . . . . .
O6 O 0.8578(2) 1.0057(2) 0.94362(6) 0.0374(7) Uani 1 1 d . . . . .
O7 O 0.7015(3) 1.0313(3) 0.86863(8) 0.0531(9) Uani 1 1 d . . . . .
C1 C 0.7607(3) 0.4286(3) 0.83467(8) 0.0158(7) Uani 1 1 d . . . . .
C1T C 0.7435(4) 0.7908(4) 0.79408(14) 0.0553(15) Uani 1 1 d . . . . .
H1TA H 0.6904 0.7939 0.8089 0.066 Uiso 1 1 calc R . . . .
H1TB H 0.7478 0.7210 0.7837 0.066 Uiso 1 1 calc R . . . .
C2 C 0.4946(3) 0.6438(3) 0.88969(8) 0.0159(7) Uani 1 1 d . . . . .
C2T C 0.7207(5) 0.8598(4) 0.77102(12) 0.0575(15) Uani 1 1 d . . . . .
H2TA H 0.6578 0.8958 0.7754 0.069 Uiso 1 1 calc R . . . .
H2TB H 0.7150 0.8224 0.7501 0.069 Uiso 1 1 calc R . . . .
C3 C 0.7958(2) 0.5521(2) 0.94859(7) 0.0129(7) Uani 1 1 d . . . . .
C3T C 0.8081(4) 0.9316(4) 0.77458(12) 0.0481(13) Uani 1 1 d . . . . .
H3TA H 0.8275 0.9474 0.7545 0.058 Uiso 1 1 calc R . . . .
H3TB H 0.7922 0.9946 0.7877 0.058 Uiso 1 1 calc R . . . .
C4T C 0.8895(4) 0.8765(4) 0.78933(11) 0.0436(12) Uani 1 1 d . . . . .
H4TA H 0.9235 0.8300 0.7739 0.052 Uiso 1 1 calc R . . . .
H4TB H 0.9392 0.9237 0.8006 0.052 Uiso 1 1 calc R . . . .
C5T C 1.1256(5) 1.0002(5) 0.89854(14) 0.0668(18) Uani 1 1 d . . . . .
H5TA H 1.1442 0.9792 0.9186 0.080 Uiso 1 1 calc R . . . .
H5TB H 1.0783 1.0562 0.9017 0.080 Uiso 1 1 calc R . . . .
C6T C 1.2161(6) 1.0302(5) 0.88320(15) 0.085(2) Uani 1 1 d . . . . .
H6TA H 1.2678 1.0600 0.8985 0.102 Uiso 1 1 calc R . . . .
H6TB H 1.1989 1.0791 0.8692 0.102 Uiso 1 1 calc R . . . .
C7T C 1.2515(5) 0.9340(4) 0.86580(14) 0.0617(16) Uani 1 1 d . . . . .
H7TA H 1.2754 0.9448 0.8457 0.074 Uiso 1 1 calc R . . . .
H7TB H 1.3058 0.9050 0.8774 0.074 Uiso 1 1 calc R . . . .
C8T C 1.1613(4) 0.8681(4) 0.86214(15) 0.0613(16) Uani 1 1 d . . . . .
H8TA H 1.1417 0.8510 0.8402 0.074 Uiso 1 1 calc R . . . .
H8TB H 1.1762 0.8052 0.8704 0.074 Uiso 1 1 calc R . . . .
C9T C 0.8435(4) 1.1051(3) 0.95913(10) 0.0381(11) Uani 1 1 d . . . . .
H9TA H 0.7723 1.1232 0.9579 0.046 Uiso 1 1 calc R . . . .
H9TB H 0.8826 1.1542 0.9498 0.046 Uiso 1 1 calc R . . . .
C10 C 0.6660(3) 0.4064(3) 0.81377(8) 0.0178(8) Uani 1 1 d . . . . .
C10T C 0.8785(3) 1.1044(3) 0.99181(9) 0.0282(9) Uani 1 1 d . . . . .
H10A H 0.8447 1.1560 1.0058 0.034 Uiso 1 1 calc R . . . .
H10B H 0.9515 1.1147 0.9946 0.034 Uiso 1 1 calc R . . . .
C11 C 0.6117(3) 0.4865(3) 0.80561(8) 0.0197(8) Uani 1 1 d . . . . .
C11T C 0.8483(3) 1.0004(3) 0.99662(9) 0.0291(9) Uani 1 1 d . . . . .
H11A H 0.7775 0.9977 1.0017 0.035 Uiso 1 1 calc R . . . .
H11B H 0.8899 0.9772 1.0132 0.035 Uiso 1 1 calc R . . . .
C12 C 0.5216(3) 0.4751(3) 0.78949(8) 0.0252(9) Uani 1 1 d . . . . .
C12T C 0.8659(3) 0.9381(3) 0.96599(9) 0.0307(10) Uani 1 1 d . . . . .
H12A H 0.9328 0.9079 0.9662 0.037 Uiso 1 1 calc R . . . .
H12B H 0.8154 0.8838 0.9614 0.037 Uiso 1 1 calc R . . . .
C13 C 0.4803(3) 0.3821(4) 0.78158(9) 0.0317(10) Uani 1 1 d . . . . .
C13T C 0.6485(4) 1.0789(6) 0.89418(13) 0.0705(19) Uani 1 1 d . . . . .
H13A H 0.6627 1.1517 0.8977 0.085 Uiso 1 1 calc R . . . .
H13B H 0.6682 1.0504 0.9130 0.085 Uiso 1 1 calc R . . . .
C14 C 0.5290(3) 0.3009(3) 0.78951(9) 0.0306(10) Uani 1 1 d . . . . .
C14T C 0.5413(4) 1.0592(4) 0.88590(11) 0.0452(12) Uani 1 1 d . . . . .
H14A H 0.4990 1.1110 0.8969 0.054 Uiso 1 1 calc R . . . .
H14B H 0.5203 0.9925 0.8902 0.054 Uiso 1 1 calc R . . . .
C15 C 0.6203(3) 0.3134(3) 0.80547(9) 0.0244(9) Uani 1 1 d . . . . .
C15T C 0.5380(5) 1.0642(5) 0.85222(13) 0.0626(17) Uani 1 1 d . . . . .
H15A H 0.5292 1.1338 0.8481 0.075 Uiso 1 1 calc R . . . .
H15B H 0.4832 1.0219 0.8415 0.075 Uiso 1 1 calc R . . . .
C16T C 0.6376(4) 1.0248(4) 0.84243(11) 0.0462(13) Uani 1 1 d . . . . .
H16A H 0.6308 0.9544 0.8326 0.055 Uiso 1 1 calc R . . . .
H16B H 0.6647 1.0650 0.8276 0.055 Uiso 1 1 calc R . . . .
C20 C 0.8181(3) 0.3317(3) 0.83866(8) 0.0163(7) Uani 1 1 d . . . . .
C21 C 0.8629(3) 0.2779(3) 0.81381(8) 0.0202(8) Uani 1 1 d . . . . .
C22 C 0.9126(3) 0.1899(3) 0.81502(9) 0.0241(9) Uani 1 1 d . . . . .
C23 C 0.9207(3) 0.1517(3) 0.84210(9) 0.0242(9) Uani 1 1 d . . . . .
C24 C 0.8800(3) 0.2028(3) 0.86758(8) 0.0234(9) Uani 1 1 d . . . . .
C25 C 0.8292(3) 0.2902(3) 0.86563(8) 0.0206(8) Uani 1 1 d . . . . .
C30 C 0.8373(3) 0.4962(3) 0.82126(8) 0.0147(7) Uani 1 1 d . . . . .
C31 C 0.9159(3) 0.5367(3) 0.84050(8) 0.0190(8) Uani 1 1 d . . . . .
C32 C 0.9849(3) 0.6024(3) 0.83234(9) 0.0236(8) Uani 1 1 d . . . . .
C33 C 0.9793(3) 0.6276(3) 0.80315(9) 0.0230(8) Uani 1 1 d . . . . .
C34 C 0.9068(3) 0.5842(3) 0.78272(8) 0.0209(8) Uani 1 1 d . . . . .
C35 C 0.8376(3) 0.5203(3) 0.79168(8) 0.0180(8) Uani 1 1 d . . . . .
C40 C 0.4507(2) 0.5495(3) 0.90094(8) 0.0145(7) Uani 1 1 d . . . . .
C41 C 0.4501(3) 0.4596(3) 0.88107(8) 0.0172(8) Uani 1 1 d . . . . .
C42 C 0.4188(3) 0.3703(3) 0.88856(8) 0.0191(8) Uani 1 1 d . . . . .
C43 C 0.3854(3) 0.3657(3) 0.91718(9) 0.0200(8) Uani 1 1 d . . . . .
C44 C 0.3863(3) 0.4517(3) 0.93795(8) 0.0175(8) Uani 1 1 d . . . . .
C45 C 0.4184(2) 0.5410(3) 0.92986(8) 0.0145(7) Uani 1 1 d . . . . .
C50 C 0.4385(3) 0.6691(3) 0.85982(8) 0.0175(8) Uani 1 1 d . . . . .
C51 C 0.4817(3) 0.7410(3) 0.84475(9) 0.0228(8) Uani 1 1 d . . . . .
C52 C 0.4395(3) 0.7681(3) 0.81810(9) 0.0304(10) Uani 1 1 d . . . . .
C53 C 0.3522(3) 0.7250(3) 0.80571(9) 0.0323(10) Uani 1 1 d . . . . .
C54 C 0.3065(3) 0.6553(3) 0.81996(9) 0.0269(9) Uani 1 1 d . . . . .
C55 C 0.3490(3) 0.6296(3) 0.84689(8) 0.0207(8) Uani 1 1 d . . . . .
C60 C 0.4844(3) 0.7397(3) 0.91315(8) 0.0162(7) Uani 1 1 d . . . . .
C61 C 0.3896(3) 0.7742(3) 0.92061(8) 0.0170(8) Uani 1 1 d . . . . .
C62 C 0.3733(3) 0.8594(3) 0.94034(8) 0.0210(8) Uani 1 1 d . . . . .
C63 C 0.4521(3) 0.9172(3) 0.95350(8) 0.0230(8) Uani 1 1 d . . . . .
C64 C 0.5472(3) 0.8870(3) 0.94673(9) 0.0224(8) Uani 1 1 d . . . . .
C65 C 0.5625(3) 0.8004(3) 0.92654(8) 0.0173(8) Uani 1 1 d . . . . .
C70 C 0.7828(3) 0.6391(2) 0.97601(7) 0.0133(7) Uani 1 1 d . . . . .
C71 C 0.8563(3) 0.6853(3) 0.99601(8) 0.0154(7) Uani 1 1 d . . . . .
C72 C 0.8359(3) 0.7623(3) 1.01903(8) 0.0159(7) Uani 1 1 d . . . . .
C73 C 0.7408(3) 0.7953(2) 1.02263(8) 0.0160(7) Uani 1 1 d . . . . .
C74 C 0.6654(3) 0.7501(3) 1.00361(8) 0.0177(8) Uani 1 1 d . . . . .
C75 C 0.6864(3) 0.6726(3) 0.98125(8) 0.0141(7) Uani 1 1 d . . . . .
C80 C 0.7535(2) 0.4581(2) 0.96041(7) 0.0112(7) Uani 1 1 d . . . . .
C81 C 0.6745(2) 0.4000(3) 0.94628(7) 0.0136(7) Uani 1 1 d . . . . .
C82 C 0.6366(2) 0.3195(3) 0.95839(8) 0.0159(7) Uani 1 1 d . . . . .
C83 C 0.6765(3) 0.2948(3) 0.98549(8) 0.0161(7) Uani 1 1 d . . . . .
C84 C 0.7536(3) 0.3511(3) 1.00031(8) 0.0156(7) Uani 1 1 d . . . . .
C85 C 0.7905(2) 0.4295(3) 0.98763(8) 0.0140(7) Uani 1 1 d . . . . .
C90 C 0.9059(2) 0.5415(3) 0.94008(7) 0.0124(7) Uani 1 1 d . . . . .
C91 C 0.9614(3) 0.4549(3) 0.93745(8) 0.0149(7) Uani 1 1 d . . . . .
C92 C 1.0581(3) 0.4525(3) 0.92794(8) 0.0185(8) Uani 1 1 d . . . . .
C93 C 1.1024(3) 0.5372(3) 0.92077(8) 0.0198(8) Uani 1 1 d . . . . .
C94 C 1.0495(3) 0.6251(3) 0.92301(8) 0.0182(8) Uani 1 1 d . . . . .
C95 C 0.9534(3) 0.6255(3) 0.93224(8) 0.0143(7) Uani 1 1 d . . . . .
Cs2 Cs 0.95187(2) 0.18073(3) 0.62183(2) 0.04910(10) Uani 1 1 d . . . . .
Al1A Al 0.65690(8) 0.32532(7) 0.61369(2) 0.0137(2) Uani 1 1 d . . . . .
F1A F 0.75316(16) 0.25656(16) 0.62505(5) 0.0275(5) Uani 1 1 d . . . . .
F11A F 0.40174(17) 0.24075(18) 0.60961(5) 0.0314(6) Uani 1 1 d . . . . .
F12A F 0.23386(18) 0.14105(19) 0.60865(5) 0.0384(6) Uani 1 1 d . . . . .
F13A F 0.16518(18) 0.0828(2) 0.65993(6) 0.0423(7) Uani 1 1 d . . . . .
F14A F 0.27463(19) 0.1259(2) 0.71391(6) 0.0411(6) Uani 1 1 d . . . . .
F15A F 0.44567(18) 0.22731(18) 0.71593(5) 0.0318(6) Uani 1 1 d . . . . .
F21A F 0.35358(17) 0.40552(18) 0.69071(6) 0.0345(6) Uani 1 1 d . . . . .
F22A F 0.35999(19) 0.58442(19) 0.72235(6) 0.0439(7) Uani 1 1 d . . . . .
F23A F 0.5360(2) 0.68362(17) 0.73728(6) 0.0378(6) Uani 1 1 d . . . . .
F24A F 0.70769(17) 0.59448(16) 0.71893(5) 0.0288(5) Uani 1 1 d . . . . .
F25A F 0.70466(16) 0.41356(16) 0.68601(5) 0.0238(5) Uani 1 1 d . . . . .
F31A F 0.58909(17) 0.11818(16) 0.63095(5) 0.0264(5) Uani 1 1 d . . . . .
F32A F 0.7322(2) -0.00515(18) 0.64481(5) 0.0428(7) Uani 1 1 d . . . . .
F33A F 0.8282(2) 0.02358(18) 0.70135(6) 0.0441(7) Uani 1 1 d . . . . .
F34A F 0.7694(2) 0.17446(18) 0.74365(5) 0.0423(7) Uani 1 1 d . . . . .
F35A F 0.63513(18) 0.30415(16) 0.72998(5) 0.0275(5) Uani 1 1 d . . . . .
F41A F 0.66171(16) 0.05046(14) 0.50553(5) 0.0204(5) Uani 1 1 d . . . . .
F42A F 0.78236(16) 0.07990(16) 0.46255(5) 0.0237(5) Uani 1 1 d . . . . .
F43A F 0.84200(15) 0.26659(17) 0.45534(5) 0.0256(5) Uani 1 1 d . . . . .
F44A F 0.77158(16) 0.42772(16) 0.49251(5) 0.0260(5) Uani 1 1 d . . . . .
F45A F 0.64688(15) 0.40184(14) 0.53522(5) 0.0201(5) Uani 1 1 d . . . . .
F51A F 0.46564(15) 0.39508(15) 0.58021(5) 0.0213(5) Uani 1 1 d . . . . .
F52A F 0.29948(16) 0.45488(15) 0.55636(5) 0.0254(5) Uani 1 1 d . . . . .
F53A F 0.21708(16) 0.35925(16) 0.50288(5) 0.0274(5) Uani 1 1 d . . . . .
F54A F 0.31037(16) 0.19767(16) 0.47312(5) 0.0255(5) Uani 1 1 d . . . . .
F55A F 0.47654(15) 0.12934(15) 0.49751(4) 0.0206(5) Uani 1 1 d . . . . .
F61A F 0.39967(15) 0.09210(15) 0.55654(5) 0.0220(5) Uani 1 1 d . . . . .
F62A F 0.40866(17) -0.08560(17) 0.57449(6) 0.0329(6) Uani 1 1 d . . . . .
F63A F 0.58556(19) -0.16752(16) 0.58812(5) 0.0334(6) Uani 1 1 d . . . . .
F64A F 0.75785(17) -0.06509(16) 0.58289(5) 0.0287(5) Uani 1 1 d . . . . .
F65A F 0.75250(15) 0.11491(15) 0.56568(5) 0.0214(5) Uani 1 1 d . . . . .
F71A F 0.64945(15) 0.60054(15) 0.54735(4) 0.0184(4) Uani 1 1 d . . . . .
F72A F 0.46872(17) 0.65525(17) 0.53383(5) 0.0280(5) Uani 1 1 d . . . . .
F73A F 0.32556(16) 0.66985(17) 0.57592(5) 0.0304(5) Uani 1 1 d . . . . .
F74A F 0.37106(17) 0.62271(18) 0.63268(5) 0.0328(6) Uani 1 1 d . . . . .
F75A F 0.55383(16) 0.56885(16) 0.64751(5) 0.0237(5) Uani 1 1 d . . . . .
F81A F 0.88195(16) 0.48227(16) 0.64199(5) 0.0256(5) Uani 1 1 d . . . . .
F82A F 0.97207(18) 0.5843(2) 0.69128(5) 0.0394(6) Uani 1 1 d . . . . .
F83A F 0.9040(2) 0.76717(19) 0.71553(5) 0.0438(7) Uani 1 1 d . . . . .
F84A F 0.7397(2) 0.84248(17) 0.68945(5) 0.0432(7) Uani 1 1 d . . . . .
F85A F 0.65174(18) 0.74750(15) 0.63964(5) 0.0287(5) Uani 1 1 d . . . . .
F91A F 0.77725(16) 0.71894(15) 0.58958(5) 0.0226(5) Uani 1 1 d . . . . .
F92A F 0.92227(18) 0.73696(17) 0.55160(5) 0.0317(6) Uani 1 1 d . . . . .
F93A F 1.02065(18) 0.57185(19) 0.52631(6) 0.0394(6) Uani 1 1 d . . . . .
F94A F 0.96993(18) 0.38982(18) 0.54015(6) 0.0361(6) Uani 1 1 d . . . . .
F95A F 0.82912(15) 0.36816(15) 0.57766(5) 0.0230(5) Uani 1 1 d . . . . .
O1A O 0.56041(18) 0.31849(18) 0.63805(5) 0.0174(5) Uani 1 1 d . . . . .
O2A O 0.62075(18) 0.28207(17) 0.57640(5) 0.0164(5) Uani 1 1 d . . . . .
O3A O 0.69788(17) 0.44757(17) 0.61671(5) 0.0154(5) Uani 1 1 d . . . . .
O4A O 1.1166(3) 0.3382(3) 0.63098(9) 0.0622(11) Uani 1 1 d . . . . .
O5A O 1.0380(2) 0.1604(3) 0.55798(7) 0.0437(8) Uani 1 1 d . . . . .
O6A O 0.9942(3) -0.0395(3) 0.62050(10) 0.0656(11) Uani 1 1 d . . . . .
O7A O 0.9458(3) 0.2368(3) 0.69390(8) 0.0643(11) Uani 1 1 d . . . . .
C1A C 0.5341(3) 0.2962(3) 0.66599(8) 0.0181(8) Uani 1 1 d . . . . .
C2A C 0.5827(3) 0.2200(2) 0.55163(8) 0.0149(7) Uani 1 1 d . . . . .
C3A C 0.7134(3) 0.5402(3) 0.60934(8) 0.0155(7) Uani 1 1 d . . . . .
C10A C 0.4330(3) 0.2387(3) 0.66311(8) 0.0202(8) Uani 1 1 d . . . . .
C11A C 0.3758(3) 0.2154(3) 0.63616(8) 0.0234(8) Uani 1 1 d . . . . .
C12A C 0.2871(3) 0.1627(3) 0.63523(9) 0.0277(9) Uani 1 1 d . . . . .
C13A C 0.2520(3) 0.1330(3) 0.66110(10) 0.0309(10) Uani 1 1 d . . . . .
C14A C 0.3076(3) 0.1541(3) 0.68813(9) 0.0269(9) Uani 1 1 d . . . . .
C15A C 0.3956(3) 0.2056(3) 0.68874(8) 0.0249(9) Uani 1 1 d . . . . .
C17T C 1.1305(4) 0.4114(5) 0.65744(13) 0.0591(16) Uani 1 1 d . . . . .
H17A H 1.1794 0.3881 0.6722 0.071 Uiso 1 1 calc R . . . .
H17B H 1.0668 0.4246 0.6676 0.071 Uiso 1 1 calc R . . . .
C18T C 1.1677(6) 0.5034(5) 0.64670(15) 0.085(2) Uani 1 1 d . . . . .
H18A H 1.2412 0.5084 0.6492 0.102 Uiso 1 1 calc R . . . .
H18B H 1.1386 0.5639 0.6582 0.102 Uiso 1 1 calc R . . . .
C19T C 1.1350(4) 0.4920(4) 0.61380(14) 0.0588(15) Uani 1 1 d . . . . .
H19A H 1.1790 0.5295 0.6020 0.071 Uiso 1 1 calc R . . . .
H19B H 1.0654 0.5136 0.6110 0.071 Uiso 1 1 calc R . . . .
C20A C 0.5295(3) 0.3981(3) 0.68745(8) 0.0190(8) Uani 1 1 d . . . . .
C20T C 1.1450(7) 0.3817(5) 0.60532(15) 0.094(3) Uani 1 1 d . . . . .
H20A H 1.1011 0.3572 0.5872 0.112 Uiso 1 1 calc R . . . .
H20B H 1.2145 0.3645 0.6005 0.112 Uiso 1 1 calc R . . . .
C21A C 0.4442(3) 0.4469(3) 0.69702(9) 0.0237(9) Uani 1 1 d . . . . .
C21T C 1.1303(4) 0.1645(4) 0.54304(11) 0.0489(13) Uani 1 1 d . . . . .
H21A H 1.1816 0.1246 0.5524 0.059 Uiso 1 1 calc R . . . .
H21B H 1.1546 0.2345 0.5447 0.059 Uiso 1 1 calc R . . . .
C22A C 0.4455(3) 0.5417(3) 0.71356(9) 0.0287(9) Uani 1 1 d . . . . .
C22T C 1.1080(3) 0.1215(3) 0.50998(10) 0.0354(10) Uani 1 1 d . . . . .
H22A H 1.1539 0.1490 0.4963 0.042 Uiso 1 1 calc R . . . .
H22B H 1.1121 0.0476 0.5069 0.042 Uiso 1 1 calc R . . . .
C23A C 0.5339(3) 0.5919(3) 0.72109(8) 0.0267(9) Uani 1 1 d . . . . .
C23T C 1.0033(3) 0.1555(3) 0.50494(10) 0.0343(10) Uani 1 1 d . . . . .
H23A H 0.9680 0.1115 0.4880 0.041 Uiso 1 1 calc R . . . .
H23B H 1.0020 0.2252 0.5004 0.041 Uiso 1 1 calc R . . . .
C24A C 0.6206(3) 0.5463(3) 0.71184(8) 0.0226(9) Uani 1 1 d . . . . .
C24T C 0.9579(3) 0.1475(4) 0.53517(10) 0.0370(11) Uani 1 1 d . . . . .
H24A H 0.9074 0.1999 0.5397 0.044 Uiso 1 1 calc R . . . .
H24B H 0.9255 0.0812 0.5346 0.044 Uiso 1 1 calc R . . . .
C25A C 0.6173(3) 0.4522(3) 0.69505(8) 0.0184(8) Uani 1 1 d . . . . .
C25T C 0.9592(5) -0.1137(5) 0.63744(17) 0.078(2) Uani 1 1 d . . . . .
H25A H 0.8904 -0.1345 0.6303 0.093 Uiso 1 1 calc R . . . .
H25B H 0.9591 -0.0867 0.6595 0.093 Uiso 1 1 calc R . . . .
C26T C 1.0274(5) -0.2011(5) 0.63252(17) 0.0784(19) Uani 1 1 d . . . . .
H26A H 1.0504 -0.2217 0.6522 0.094 Uiso 1 1 calc R . . . .
H26B H 0.9940 -0.2588 0.6196 0.094 Uiso 1 1 calc R . . . .
C27T C 1.1123(6) -0.1628(6) 0.61664(16) 0.087(2) Uani 1 1 d . . . . .
H27A H 1.1659 -0.1348 0.6315 0.105 Uiso 1 1 calc R . . . .
H27B H 1.1401 -0.2166 0.6019 0.105 Uiso 1 1 calc R . . . .
C28T C 1.0666(5) -0.0836(5) 0.60056(14) 0.076(2) Uani 1 1 d . . . . .
H28A H 1.1172 -0.0334 0.5971 0.091 Uiso 1 1 calc R . . . .
H28B H 1.0351 -0.1128 0.5806 0.091 Uiso 1 1 calc R . . . .
C29T C 0.9242(4) 0.3391(4) 0.70956(14) 0.0583(15) Uani 1 1 d . . . . .
H29A H 0.8635 0.3384 0.7214 0.070 Uiso 1 1 calc R . . . .
H29B H 0.9146 0.3862 0.6945 0.070 Uiso 1 1 calc R . . . .
C30A C 0.6101(3) 0.2224(3) 0.67864(8) 0.0207(8) Uani 1 1 d . . . . .
C30T C 1.0138(4) 0.3690(5) 0.73054(13) 0.0605(16) Uani 1 1 d . . . . .
H30A H 1.0470 0.4287 0.7248 0.073 Uiso 1 1 calc R . . . .
H30B H 0.9943 0.3843 0.7520 0.073 Uiso 1 1 calc R . . . .
C31A C 0.6364(3) 0.1384(3) 0.65888(8) 0.0236(9) Uani 1 1 d . . . . .
C31T C 1.0812(5) 0.2812(5) 0.72674(16) 0.079(2) Uani 1 1 d . . . . .
H31A H 1.1329 0.2896 0.7120 0.095 Uiso 1 1 calc R . . . .
H31B H 1.1140 0.2710 0.7465 0.095 Uiso 1 1 calc R . . . .
C32A C 0.7077(3) 0.0716(3) 0.66575(9) 0.0301(10) Uani 1 1 d . . . . .
C32T C 1.0131(5) 0.1966(5) 0.71486(13) 0.0622(17) Uani 1 1 d . . . . .
H32A H 1.0503 0.1398 0.7043 0.075 Uiso 1 1 calc R . . . .
H32B H 0.9770 0.1736 0.7316 0.075 Uiso 1 1 calc R . . . .
C33A C 0.7555(3) 0.0850(3) 0.69413(9) 0.0301(10) Uani 1 1 d . . . . .
C34A C 0.7275(3) 0.1627(3) 0.71530(9) 0.0294(10) Uani 1 1 d . . . . .
C35A C 0.6565(3) 0.2296(3) 0.70757(8) 0.0235(9) Uani 1 1 d . . . . .
C40A C 0.6522(3) 0.2250(3) 0.52442(7) 0.0140(7) Uani 1 1 d . . . . .
C41A C 0.6878(3) 0.1458(3) 0.50421(8) 0.0176(8) Uani 1 1 d . . . . .
C42A C 0.7502(3) 0.1595(3) 0.48126(8) 0.0181(8) Uani 1 1 d . . . . .
C43A C 0.7807(3) 0.2541(3) 0.47752(8) 0.0182(8) Uani 1 1 d . . . . .
C44A C 0.7459(3) 0.3347(3) 0.49645(8) 0.0184(8) Uani 1 1 d . . . . .
C45A C 0.6830(3) 0.3193(3) 0.51904(8) 0.0157(7) Uani 1 1 d . . . . .
C50A C 0.4811(3) 0.2578(2) 0.53976(8) 0.0145(7) Uani 1 1 d . . . . .
C51A C 0.4319(3) 0.3411(3) 0.55404(8) 0.0156(7) Uani 1 1 d . . . . .
C52A C 0.3439(3) 0.3746(3) 0.54159(8) 0.0194(8) Uani 1 1 d . . . . .
C53A C 0.3026(3) 0.3270(3) 0.51457(8) 0.0202(8) Uani 1 1 d . . . . .
C54A C 0.3490(3) 0.2451(3) 0.49977(8) 0.0181(8) Uani 1 1 d . . . . .
C55A C 0.4357(3) 0.2118(3) 0.51264(8) 0.0158(7) Uani 1 1 d . . . . .
C60A C 0.5763(3) 0.1130(3) 0.56004(7) 0.0148(7) Uani 1 1 d . . . . .
C61A C 0.4908(3) 0.0583(3) 0.56274(8) 0.0185(8) Uani 1 1 d . . . . .
C62A C 0.4942(3) -0.0354(3) 0.57214(8) 0.0231(8) Uani 1 1 d . . . . .
C63A C 0.5828(3) -0.0768(3) 0.57927(9) 0.0233(9) Uani 1 1 d . . . . .
C64A C 0.6697(3) -0.0251(3) 0.57684(8) 0.0217(8) Uani 1 1 d . . . . .
C65A C 0.6651(3) 0.0678(3) 0.56779(8) 0.0171(8) Uani 1 1 d . . . . .
C70A C 0.6120(3) 0.5803(3) 0.59836(8) 0.0169(8) Uani 1 1 d . . . . .
C71A C 0.5847(3) 0.6033(3) 0.56964(8) 0.0164(7) Uani 1 1 d . . . . .
C72A C 0.4900(3) 0.6325(3) 0.56197(8) 0.0201(8) Uani 1 1 d . . . . .
C73A C 0.4169(3) 0.6395(3) 0.58300(9) 0.0220(8) Uani 1 1 d . . . . .
C74A C 0.4410(3) 0.6167(3) 0.61177(9) 0.0217(8) Uani 1 1 d . . . . .
C75A C 0.5351(3) 0.5874(3) 0.61877(8) 0.0180(8) Uani 1 1 d . . . . .
C80A C 0.7592(3) 0.6072(3) 0.63853(8) 0.0171(8) Uani 1 1 d . . . . .
C81A C 0.8428(3) 0.5703(3) 0.65314(8) 0.0214(8) Uani 1 1 d . . . . .
C82A C 0.8917(3) 0.6232(3) 0.67864(9) 0.0290(10) Uani 1 1 d . . . . .
C83A C 0.8573(3) 0.7152(3) 0.69066(8) 0.0298(10) Uani 1 1 d . . . . .
C84A C 0.7760(3) 0.7537(3) 0.67740(9) 0.0287(10) Uani 1 1 d . . . . .
C85A C 0.7290(3) 0.7006(3) 0.65144(8) 0.0230(8) Uani 1 1 d . . . . .
C90A C 0.7948(3) 0.5436(3) 0.58557(8) 0.0177(8) Uani 1 1 d . . . . .
C91A C 0.8247(3) 0.6355(3) 0.57798(8) 0.0200(8) Uani 1 1 d . . . . .
C92A C 0.8991(3) 0.6460(3) 0.55844(9) 0.0241(9) Uani 1 1 d . . . . .
C93A C 0.9486(3) 0.5638(3) 0.54545(9) 0.0268(9) Uani 1 1 d . . . . .
C94A C 0.9227(3) 0.4711(3) 0.55248(8) 0.0235(8) Uani 1 1 d . . . . .
C95A C 0.8472(3) 0.4623(3) 0.57221(8) 0.0192(8) 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
Cs1 F1 2.886(2) . ?
Cs1 F23 3.541(2) 1_565 ?
Cs1 F65 3.678(2) . ?
Cs1 F95 3.513(2) . ?
Cs1 O4 3.108(3) . ?
Cs1 O5 3.035(4) . ?
Cs1 O6 3.074(3) . ?
Cs1 O7 3.075(4) . ?
Al1 F1 1.695(2) . ?
Al1 O1 1.739(2) . ?
Al1 O2 1.724(2) . ?
Al1 O3 1.718(2) . ?
F11 C11 1.340(4) . ?
F12 C12 1.343(4) . ?
F13 C13 1.354(5) . ?
F14 C14 1.347(5) . ?
F15 C15 1.342(5) . ?
F21 C21 1.343(4) . ?
F22 C22 1.346(4) . ?
F23 Cs1 3.541(2) 1_545 ?
F23 C23 1.345(4) . ?
F24 C24 1.330(4) . ?
F25 C25 1.341(4) . ?
F31 C31 1.337(4) . ?
F32 C32 1.338(4) . ?
F33 C33 1.341(4) . ?
F34 C34 1.340(4) . ?
F35 C35 1.348(4) . ?
F41 C41 1.344(4) . ?
F42 C42 1.342(4) . ?
F43 C43 1.337(4) . ?
F44 C44 1.341(4) . ?
F45 C45 1.347(4) . ?
F51 C51 1.345(5) . ?
F52 C52 1.344(5) . ?
F53 C53 1.339(4) . ?
F54 C54 1.334(5) . ?
F55 C55 1.346(4) . ?
F61 C61 1.341(4) . ?
F62 C62 1.346(4) . ?
F63 C63 1.332(4) . ?
F64 C64 1.339(5) . ?
F65 C65 1.344(4) . ?
F71 C71 1.343(4) . ?
F72 C72 1.342(4) . ?
F73 C73 1.340(4) . ?
F74 C74 1.342(4) . ?
F75 C75 1.339(4) . ?
F81 C81 1.335(4) . ?
F82 C82 1.335(4) . ?
F83 C83 1.344(4) . ?
F84 C84 1.344(4) . ?
F85 C85 1.352(4) . ?
F91 C91 1.341(4) . ?
F92 C92 1.342(4) . ?
F93 C93 1.340(4) . ?
F94 C94 1.336(4) . ?
F95 C95 1.341(4) . ?
O1 C1 1.374(4) . ?
O2 C2 1.365(4) . ?
O3 C3 1.364(4) . ?
O4 C1T 1.459(7) . ?
O4 C4T 1.432(6) . ?
O5 C5T 1.436(7) . ?
O5 C8T 1.414(7) . ?
O6 C9T 1.436(5) . ?
O6 C12T 1.440(5) . ?
O7 C13T 1.438(6) . ?
O7 C16T 1.404(6) . ?
C1 C10 1.541(5) . ?
C1 C20 1.550(5) . ?
C1 C30 1.565(5) . ?
C1T H1TA 0.9900 . ?
C1T H1TB 0.9900 . ?
C1T C2T 1.500(8) . ?
C2 C40 1.555(5) . ?
C2 C50 1.573(5) . ?
C2 C60 1.551(5) . ?
C2T H2TA 0.9900 . ?
C2T H2TB 0.9900 . ?
C2T C3T 1.508(7) . ?
C3 C70 1.579(5) . ?
C3 C80 1.555(5) . ?
C3 C90 1.547(5) . ?
C3T H3TA 0.9900 . ?
C3T H3TB 0.9900 . ?
C3T C4T 1.504(7) . ?
C4T H4TA 0.9900 . ?
C4T H4TB 0.9900 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C6T 1.502(10) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.503(9) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.490(8) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C9T C10T 1.502(6) . ?
C10 C11 1.390(5) . ?
C10 C15 1.389(5) . ?
C10T H10A 0.9900 . ?
C10T H10B 0.9900 . ?
C10T C11T 1.506(6) . ?
C11 C12 1.374(5) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C11T C12T 1.518(6) . ?
C12 C13 1.363(6) . ?
C12T H12A 0.9900 . ?
C12T H12B 0.9900 . ?
C13 C14 1.361(6) . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C13T C14T 1.485(7) . ?
C14 C15 1.386(6) . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
C14T C15T 1.499(7) . ?
C15T H15A 0.9900 . ?
C15T H15B 0.9900 . ?
C15T C16T 1.502(7) . ?
C16T H16A 0.9900 . ?
C16T H16B 0.9900 . ?
C20 C21 1.391(5) . ?
C20 C25 1.391(5) . ?
C21 C22 1.372(5) . ?
C22 C23 1.371(5) . ?
C23 C24 1.372(5) . ?
C24 C25 1.379(5) . ?
C30 C31 1.387(5) . ?
C30 C35 1.392(5) . ?
C31 C32 1.375(5) . ?
C32 C33 1.380(5) . ?
C33 C34 1.369(6) . ?
C34 C35 1.376(5) . ?
C40 C41 1.393(5) . ?
C40 C45 1.389(5) . ?
C41 C42 1.365(5) . ?
C42 C43 1.371(5) . ?
C43 C44 1.374(5) . ?
C44 C45 1.378(5) . ?
C50 C51 1.392(5) . ?
C50 C55 1.380(5) . ?
C51 C52 1.383(5) . ?
C52 C53 1.364(6) . ?
C53 C54 1.364(6) . ?
C54 C55 1.388(5) . ?
C60 C61 1.397(5) . ?
C60 C65 1.386(5) . ?
C61 C62 1.366(5) . ?
C62 C63 1.370(6) . ?
C63 C64 1.377(5) . ?
C64 C65 1.389(5) . ?
C70 C71 1.381(5) . ?
C70 C75 1.394(5) . ?
C71 C72 1.386(5) . ?
C72 C73 1.366(5) . ?
C73 C74 1.371(5) . ?
C74 C75 1.374(5) . ?
C80 C81 1.388(5) . ?
C80 C85 1.389(5) . ?
C81 C82 1.383(5) . ?
C82 C83 1.376(5) . ?
C83 C84 1.368(5) . ?
C84 C85 1.368(5) . ?
C90 C91 1.384(5) . ?
C90 C95 1.393(5) . ?
C91 C92 1.384(5) . ?
C92 C93 1.370(5) . ?
C93 C94 1.381(5) . ?
C94 C95 1.372(5) . ?
Cs2 F1A 2.869(2) . ?
Cs2 F13A 3.614(3) 1_655 ?
Cs2 F65A 3.591(2) . ?
Cs2 F95A 3.757(2) . ?
Cs2 O4A 3.037(4) . ?
Cs2 O5A 3.077(3) . ?
Cs2 O6A 3.024(4) . ?
Cs2 O7A 3.174(4) . ?
Al1A F1A 1.696(2) . ?
Al1A O1A 1.734(3) . ?
Al1A O2A 1.717(2) . ?
Al1A O3A 1.723(2) . ?
F11A C11A 1.330(4) . ?
F12A C12A 1.344(5) . ?
F13A Cs2 3.614(3) 1_455 ?
F13A C13A 1.342(5) . ?
F14A C14A 1.346(4) . ?
F15A C15A 1.345(4) . ?
F21A C21A 1.339(4) . ?
F22A C22A 1.338(5) . ?
F23A C23A 1.340(4) . ?
F24A C24A 1.340(4) . ?
F25A C25A 1.342(4) . ?
F31A C31A 1.355(4) . ?
F32A C32A 1.341(5) . ?
F33A C33A 1.342(5) . ?
F34A C34A 1.339(4) . ?
F35A C35A 1.350(4) . ?
F41A C41A 1.343(4) . ?
F42A C42A 1.345(4) . ?
F43A C43A 1.337(4) . ?
F44A C44A 1.338(4) . ?
F45A C45A 1.341(4) . ?
F51A C51A 1.337(4) . ?
F52A C52A 1.342(4) . ?
F53A C53A 1.340(4) . ?
F54A C54A 1.340(4) . ?
F55A C55A 1.348(4) . ?
F61A C61A 1.340(4) . ?
F62A C62A 1.349(4) . ?
F63A C63A 1.338(4) . ?
F64A C64A 1.338(4) . ?
F65A C65A 1.347(4) . ?
F71A C71A 1.341(4) . ?
F72A C72A 1.343(4) . ?
F73A C73A 1.334(4) . ?
F74A C74A 1.343(4) . ?
F75A C75A 1.344(4) . ?
F81A C81A 1.340(4) . ?
F82A C82A 1.338(5) . ?
F83A C83A 1.346(4) . ?
F84A C84A 1.344(5) . ?
F85A C85A 1.344(4) . ?
F91A C91A 1.346(4) . ?
F92A C92A 1.345(4) . ?
F93A C93A 1.329(4) . ?
F94A C94A 1.332(4) . ?
F95A C95A 1.350(4) . ?
O1A C1A 1.374(4) . ?
O2A C2A 1.360(4) . ?
O3A C3A 1.355(4) . ?
O4A C17T 1.425(7) . ?
O4A C20T 1.416(7) . ?
O5A C21T 1.437(6) . ?
O5A C24T 1.435(5) . ?
O6A C25T 1.424(7) . ?
O6A C28T 1.418(7) . ?
O7A C29T 1.491(7) . ?
O7A C32T 1.430(7) . ?
C1A C10A 1.553(5) . ?
C1A C20A 1.559(5) . ?
C1A C30A 1.571(5) . ?
C2A C40A 1.565(5) . ?
C2A C50A 1.557(5) . ?
C2A C60A 1.546(5) . ?
C3A C70A 1.552(5) . ?
C3A C80A 1.567(5) . ?
C3A C90A 1.556(5) . ?
C10A C11A 1.386(5) . ?
C10A C15A 1.390(5) . ?
C11A C12A 1.382(6) . ?
C12A C13A 1.368(6) . ?
C13A C14A 1.375(6) . ?
C14A C15A 1.367(6) . ?
C17T H17A 0.9900 . ?
C17T H17B 0.9900 . ?
C17T C18T 1.484(8) . ?
C18T H18A 0.9900 . ?
C18T H18B 0.9900 . ?
C18T C19T 1.487(8) . ?
C19T H19A 0.9900 . ?
C19T H19B 0.9900 . ?
C19T C20T 1.492(8) . ?
C20A C21A 1.379(5) . ?
C20A C25A 1.389(5) . ?
C20T H20A 0.9900 . ?
C20T H20B 0.9900 . ?
C21A C22A 1.381(6) . ?
C21T H21A 0.9900 . ?
C21T H21B 0.9900 . ?
C21T C22T 1.510(6) . ?
C22A C23A 1.370(6) . ?
C22T H22A 0.9900 . ?
C22T H22B 0.9900 . ?
C22T C23T 1.500(6) . ?
C23A C24A 1.372(6) . ?
C23T H23A 0.9900 . ?
C23T H23B 0.9900 . ?
C23T C24T 1.512(6) . ?
C24A C25A 1.376(5) . ?
C24T H24A 0.9900 . ?
C24T H24B 0.9900 . ?
C25T H25A 0.9900 . ?
C25T H25B 0.9900 . ?
C25T C26T 1.496(9) . ?
C26T H26A 0.9900 . ?
C26T H26B 0.9900 . ?
C26T C27T 1.495(10) . ?
C27T H27A 0.9900 . ?
C27T H27B 0.9900 . ?
C27T C28T 1.488(10) . ?
C28T H28A 0.9900 . ?
C28T H28B 0.9900 . ?
C29T H29A 0.9900 . ?
C29T H29B 0.9900 . ?
C29T C30T 1.505(8) . ?
C30A C31A 1.388(5) . ?
C30A C35A 1.389(5) . ?
C30T H30A 0.9900 . ?
C30T H30B 0.9900 . ?
C30T C31T 1.491(8) . ?
C31A C32A 1.374(6) . ?
C31T H31A 0.9900 . ?
C31T H31B 0.9900 . ?
C31T C32T 1.481(9) . ?
C32A C33A 1.373(6) . ?
C32T H32A 0.9900 . ?
C32T H32B 0.9900 . ?
C33A C34A 1.369(6) . ?
C34A C35A 1.384(6) . ?
C40A C41A 1.395(5) . ?
C40A C45A 1.393(5) . ?
C41A C42A 1.378(5) . ?
C42A C43A 1.374(5) . ?
C43A C44A 1.374(5) . ?
C44A C45A 1.375(5) . ?
C50A C51A 1.394(5) . ?
C50A C55A 1.384(5) . ?
C51A C52A 1.388(5) . ?
C52A C53A 1.367(5) . ?
C53A C54A 1.370(5) . ?
C54A C55A 1.380(5) . ?
C60A C61A 1.383(5) . ?
C60A C65A 1.395(5) . ?
C61A C62A 1.387(5) . ?
C62A C63A 1.362(6) . ?
C63A C64A 1.375(6) . ?
C64A C65A 1.371(5) . ?
C70A C71A 1.385(5) . ?
C70A C75A 1.398(5) . ?
C71A C72A 1.378(5) . ?
C72A C73A 1.378(5) . ?
C73A C74A 1.377(5) . ?
C74A C75A 1.365(5) . ?
C80A C81A 1.401(5) . ?
C80A C85A 1.379(5) . ?
C81A C82A 1.383(5) . ?
C82A C83A 1.372(6) . ?
C83A C84A 1.358(6) . ?
C84A C85A 1.389(6) . ?
C90A C91A 1.393(5) . ?
C90A C95A 1.383(5) . ?
C91A C92A 1.371(5) . ?
C92A C93A 1.365(6) . ?
C93A C94A 1.379(6) . ?
C94A C95A 1.384(5) . ?

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
F1 Cs1 F23 147.31(6) . 1_565 ?
F1 Cs1 F65 51.73(5) . . ?
F1 Cs1 F95 55.12(5) . . ?
F1 Cs1 O4 78.95(8) . . ?
F1 Cs1 O5 120.49(8) . . ?
F1 Cs1 O6 117.67(7) . . ?
F1 Cs1 O7 113.73(8) . . ?
F23 Cs1 F65 151.66(5) 1_565 . ?
F95 Cs1 F23 143.99(5) . 1_565 ?
F95 Cs1 F65 58.24(5) . . ?
O4 Cs1 F23 69.48(8) . 1_565 ?
O4 Cs1 F65 113.85(9) . . ?
O4 Cs1 F95 127.32(7) . . ?
O5 Cs1 F23 54.35(8) . 1_565 ?
O5 Cs1 F65 147.72(8) . . ?
O5 Cs1 F95 90.96(8) . . ?
O5 Cs1 O4 91.78(12) . . ?
O5 Cs1 O6 90.57(10) . . ?
O5 Cs1 O7 123.02(10) . . ?
O6 Cs1 F23 95.02(7) . 1_565 ?
O6 Cs1 F65 72.80(7) . . ?
O6 Cs1 F95 73.83(6) . . ?
O6 Cs1 O4 158.66(9) . . ?
O6 Cs1 O7 78.83(9) . . ?
O7 Cs1 F23 70.87(8) . 1_565 ?
O7 Cs1 F65 81.55(8) . . ?
O7 Cs1 F95 136.32(8) . . ?
O7 Cs1 O4 82.13(10) . . ?
F1 Al1 O1 108.34(12) . . ?
F1 Al1 O2 107.64(12) . . ?
F1 Al1 O3 110.06(12) . . ?
O2 Al1 O1 109.78(13) . . ?
O3 Al1 O1 111.64(12) . . ?
O3 Al1 O2 109.31(12) . . ?
Al1 F1 Cs1 151.50(11) . . ?
C23 F23 Cs1 120.2(2) . 1_545 ?
C65 F65 Cs1 137.93(18) . . ?
C95 F95 Cs1 131.37(18) . . ?
C1 O1 Al1 146.5(2) . . ?
C2 O2 Al1 159.9(2) . . ?
C3 O3 Al1 158.3(2) . . ?
C1T O4 Cs1 122.2(3) . . ?
C4T O4 Cs1 122.6(3) . . ?
C4T O4 C1T 105.8(4) . . ?
C5T O5 Cs1 117.9(3) . . ?
C8T O5 Cs1 134.7(3) . . ?
C8T O5 C5T 107.2(5) . . ?
C9T O6 Cs1 144.1(2) . . ?
C9T O6 C12T 108.7(3) . . ?
C12T O6 Cs1 106.9(2) . . ?
C13T O7 Cs1 118.3(4) . . ?
C16T O7 Cs1 125.1(3) . . ?
C16T O7 C13T 108.0(4) . . ?
O1 C1 C10 106.3(3) . . ?
O1 C1 C20 110.3(3) . . ?
O1 C1 C30 111.2(3) . . ?
C10 C1 C20 111.7(3) . . ?
C10 C1 C30 112.6(3) . . ?
C20 C1 C30 104.8(3) . . ?
O4 C1T H1TA 110.2 . . ?
O4 C1T H1TB 110.2 . . ?
O4 C1T C2T 107.7(4) . . ?
H1TA C1T H1TB 108.5 . . ?
C2T C1T H1TA 110.2 . . ?
C2T C1T H1TB 110.2 . . ?
O2 C2 C40 107.4(3) . . ?
O2 C2 C50 107.0(3) . . ?
O2 C2 C60 113.3(3) . . ?
C40 C2 C50 112.5(3) . . ?
C60 C2 C40 112.5(3) . . ?
C60 C2 C50 104.2(3) . . ?
C1T C2T H2TA 110.9 . . ?
C1T C2T H2TB 110.9 . . ?
C1T C2T C3T 104.2(5) . . ?
H2TA C2T H2TB 108.9 . . ?
C3T C2T H2TA 110.9 . . ?
C3T C2T H2TB 110.9 . . ?
O3 C3 C70 108.1(3) . . ?
O3 C3 C80 111.9(3) . . ?
O3 C3 C90 108.3(3) . . ?
C80 C3 C70 103.9(3) . . ?
C90 C3 C70 111.3(3) . . ?
C90 C3 C80 113.2(3) . . ?
C2T C3T H3TA 110.9 . . ?
C2T C3T H3TB 110.9 . . ?
H3TA C3T H3TB 109.0 . . ?
C4T C3T C2T 104.1(4) . . ?
C4T C3T H3TA 110.9 . . ?
C4T C3T H3TB 110.9 . . ?
O4 C4T C3T 104.0(4) . . ?
O4 C4T H4TA 111.0 . . ?
O4 C4T H4TB 111.0 . . ?
C3T C4T H4TA 111.0 . . ?
C3T C4T H4TB 111.0 . . ?
H4TA C4T H4TB 109.0 . . ?
O5 C5T H5TA 110.8 . . ?
O5 C5T H5TB 110.8 . . ?
O5 C5T C6T 104.7(5) . . ?
H5TA C5T H5TB 108.9 . . ?
C6T C5T H5TA 110.8 . . ?
C6T C5T H5TB 110.8 . . ?
C5T C6T H6TA 110.9 . . ?
C5T C6T H6TB 110.9 . . ?
C5T C6T C7T 104.3(5) . . ?
H6TA C6T H6TB 108.9 . . ?
C7T C6T H6TA 110.9 . . ?
C7T C6T H6TB 110.9 . . ?
C6T C7T H7TA 111.0 . . ?
C6T C7T H7TB 111.0 . . ?
H7TA C7T H7TB 109.0 . . ?
C8T C7T C6T 103.7(5) . . ?
C8T C7T H7TA 111.0 . . ?
C8T C7T H7TB 111.0 . . ?
O5 C8T C7T 109.7(5) . . ?
O5 C8T H8TA 109.7 . . ?
O5 C8T H8TB 109.7 . . ?
C7T C8T H8TA 109.7 . . ?
C7T C8T H8TB 109.7 . . ?
H8TA C8T H8TB 108.2 . . ?
O6 C9T H9TA 110.5 . . ?
O6 C9T H9TB 110.5 . . ?
O6 C9T C10T 106.4(3) . . ?
H9TA C9T H9TB 108.6 . . ?
C10T C9T H9TA 110.5 . . ?
C10T C9T H9TB 110.5 . . ?
C11 C10 C1 118.5(3) . . ?
C15 C10 C1 126.1(3) . . ?
C15 C10 C11 114.7(3) . . ?
C9T C10T H10A 111.5 . . ?
C9T C10T H10B 111.5 . . ?
C9T C10T C11T 101.3(3) . . ?
H10A C10T H10B 109.3 . . ?
C11T C10T H10A 111.5 . . ?
C11T C10T H10B 111.5 . . ?
F11 C11 C10 119.9(3) . . ?
F11 C11 C12 117.1(3) . . ?
C12 C11 C10 123.0(4) . . ?
C10T C11T H11A 111.1 . . ?
C10T C11T H11B 111.1 . . ?
C10T C11T C12T 103.3(3) . . ?
H11A C11T H11B 109.1 . . ?
C12T C11T H11A 111.1 . . ?
C12T C11T H11B 111.1 . . ?
F12 C12 C11 119.8(4) . . ?
F12 C12 C13 120.2(4) . . ?
C13 C12 C11 120.0(4) . . ?
O6 C12T C11T 106.1(3) . . ?
O6 C12T H12A 110.5 . . ?
O6 C12T H12B 110.5 . . ?
C11T C12T H12A 110.5 . . ?
C11T C12T H12B 110.5 . . ?
H12A C12T H12B 108.7 . . ?
F13 C13 C12 119.6(4) . . ?
F13 C13 C14 120.7(4) . . ?
C14 C13 C12 119.7(4) . . ?
O7 C13T H13A 110.6 . . ?
O7 C13T H13B 110.6 . . ?
O7 C13T C14T 105.9(4) . . ?
H13A C13T H13B 108.7 . . ?
C14T C13T H13A 110.6 . . ?
C14T C13T H13B 110.6 . . ?
F14 C14 C13 121.0(4) . . ?
F14 C14 C15 119.3(4) . . ?
C13 C14 C15 119.7(4) . . ?
C13T C14T H14A 111.5 . . ?
C13T C14T H14B 111.5 . . ?
C13T C14T C15T 101.4(5) . . ?
H14A C14T H14B 109.3 . . ?
C15T C14T H14A 111.5 . . ?
C15T C14T H14B 111.5 . . ?
F15 C15 C10 122.2(3) . . ?
F15 C15 C14 115.0(4) . . ?
C14 C15 C10 122.8(4) . . ?
C14T C15T H15A 111.0 . . ?
C14T C15T H15B 111.0 . . ?
C14T C15T C16T 103.6(4) . . ?
H15A C15T H15B 109.0 . . ?
C16T C15T H15A 111.0 . . ?
C16T C15T H15B 111.0 . . ?
O7 C16T C15T 107.8(4) . . ?
O7 C16T H16A 110.1 . . ?
O7 C16T H16B 110.1 . . ?
C15T C16T H16A 110.1 . . ?
C15T C16T H16B 110.1 . . ?
H16A C16T H16B 108.5 . . ?
C21 C20 C1 119.9(3) . . ?
C25 C20 C1 125.6(3) . . ?
C25 C20 C21 114.4(3) . . ?
F21 C21 C20 119.3(3) . . ?
F21 C21 C22 116.8(3) . . ?
C22 C21 C20 123.9(3) . . ?
F22 C22 C21 120.6(3) . . ?
F22 C22 C23 120.1(3) . . ?
C23 C22 C21 119.4(3) . . ?
F23 C23 C22 120.9(3) . . ?
F23 C23 C24 119.7(3) . . ?
C22 C23 C24 119.4(3) . . ?
F24 C24 C23 119.5(3) . . ?
F24 C24 C25 120.4(3) . . ?
C23 C24 C25 120.1(3) . . ?
F25 C25 C20 122.1(3) . . ?
F25 C25 C24 115.0(3) . . ?
C24 C25 C20 122.8(3) . . ?
C31 C30 C1 117.5(3) . . ?
C31 C30 C35 114.8(3) . . ?
C35 C30 C1 127.7(3) . . ?
F31 C31 C30 120.0(3) . . ?
F31 C31 C32 116.5(3) . . ?
C32 C31 C30 123.5(3) . . ?
F32 C32 C31 120.4(3) . . ?
F32 C32 C33 120.2(3) . . ?
C31 C32 C33 119.4(4) . . ?
F33 C33 C32 120.4(4) . . ?
F33 C33 C34 120.6(3) . . ?
C34 C33 C32 119.1(3) . . ?
F34 C34 C33 119.8(3) . . ?
F34 C34 C35 119.9(3) . . ?
C33 C34 C35 120.3(3) . . ?
F35 C35 C30 121.5(3) . . ?
F35 C35 C34 115.8(3) . . ?
C34 C35 C30 122.7(3) . . ?
C41 C40 C2 117.9(3) . . ?
C45 C40 C2 127.7(3) . . ?
C45 C40 C41 114.2(3) . . ?
F41 C41 C40 119.3(3) . . ?
F41 C41 C42 116.7(3) . . ?
C42 C41 C40 124.0(3) . . ?
F42 C42 C41 120.1(3) . . ?
F42 C42 C43 120.0(3) . . ?
C41 C42 C43 119.8(3) . . ?
F43 C43 C42 120.5(3) . . ?
F43 C43 C44 120.8(3) . . ?
C42 C43 C44 118.7(3) . . ?
F44 C44 C43 119.8(3) . . ?
F44 C44 C45 119.8(3) . . ?
C43 C44 C45 120.4(3) . . ?
F45 C45 C40 122.4(3) . . ?
F45 C45 C44 114.8(3) . . ?
C44 C45 C40 122.8(3) . . ?
C51 C50 C2 117.3(3) . . ?
C55 C50 C2 127.4(3) . . ?
C55 C50 C51 115.3(3) . . ?
F51 C51 C50 120.9(3) . . ?
F51 C51 C52 116.9(4) . . ?
C52 C51 C50 122.2(4) . . ?
F52 C52 C51 119.1(4) . . ?
F52 C52 C53 120.5(3) . . ?
C53 C52 C51 120.4(4) . . ?
F53 C53 C52 120.1(4) . . ?
F53 C53 C54 120.5(4) . . ?
C52 C53 C54 119.4(4) . . ?
F54 C54 C53 120.6(3) . . ?
F54 C54 C55 119.7(4) . . ?
C53 C54 C55 119.6(4) . . ?
F55 C55 C50 122.1(3) . . ?
F55 C55 C54 114.9(3) . . ?
C50 C55 C54 123.0(4) . . ?
C61 C60 C2 119.3(3) . . ?
C65 C60 C2 125.6(3) . . ?
C65 C60 C61 115.0(3) . . ?
F61 C61 C60 118.6(3) . . ?
F61 C61 C62 117.8(3) . . ?
C62 C61 C60 123.5(3) . . ?
F62 C62 C61 119.8(3) . . ?
F62 C62 C63 120.1(3) . . ?
C61 C62 C63 120.1(3) . . ?
F63 C63 C62 120.9(3) . . ?
F63 C63 C64 120.3(4) . . ?
C62 C63 C64 118.8(3) . . ?
F64 C64 C63 120.0(3) . . ?
F64 C64 C65 119.6(3) . . ?
C63 C64 C65 120.4(4) . . ?
F65 C65 C60 123.0(3) . . ?
F65 C65 C64 114.8(3) . . ?
C60 C65 C64 122.2(3) . . ?
C71 C70 C3 127.4(3) . . ?
C71 C70 C75 115.5(3) . . ?
C75 C70 C3 117.1(3) . . ?
F71 C71 C70 122.7(3) . . ?
F71 C71 C72 115.2(3) . . ?
C70 C71 C72 122.1(3) . . ?
F72 C72 C71 119.9(3) . . ?
F72 C72 C73 119.7(3) . . ?
C73 C72 C71 120.4(3) . . ?
F73 C73 C72 120.4(3) . . ?
F73 C73 C74 120.3(3) . . ?
C72 C73 C74 119.3(3) . . ?
F74 C74 C73 120.5(3) . . ?
F74 C74 C75 119.7(3) . . ?
C73 C74 C75 119.7(3) . . ?
F75 C75 C70 120.4(3) . . ?
F75 C75 C74 116.7(3) . . ?
C74 C75 C70 122.9(3) . . ?
C81 C80 C3 124.4(3) . . ?
C81 C80 C85 114.8(3) . . ?
C85 C80 C3 120.8(3) . . ?
F81 C81 C80 123.0(3) . . ?
F81 C81 C82 114.7(3) . . ?
C82 C81 C80 122.3(3) . . ?
F82 C82 C81 120.0(3) . . ?
F82 C82 C83 119.7(3) . . ?
C83 C82 C81 120.3(3) . . ?
F83 C83 C82 120.5(3) . . ?
F83 C83 C84 120.3(3) . . ?
C84 C83 C82 119.2(3) . . ?
F84 C84 C83 119.9(3) . . ?
F84 C84 C85 120.7(3) . . ?
C83 C84 C85 119.4(3) . . ?
F85 C85 C80 118.9(3) . . ?
F85 C85 C84 117.0(3) . . ?
C84 C85 C80 124.1(3) . . ?
C91 C90 C3 126.8(3) . . ?
C91 C90 C95 115.6(3) . . ?
C95 C90 C3 117.5(3) . . ?
F91 C91 C90 122.6(3) . . ?
F91 C91 C92 115.4(3) . . ?
C92 C91 C90 122.0(3) . . ?
F92 C92 C91 120.0(3) . . ?
F92 C92 C93 119.5(3) . . ?
C93 C92 C91 120.5(3) . . ?
F93 C93 C92 120.5(3) . . ?
F93 C93 C94 120.1(3) . . ?
C92 C93 C94 119.4(3) . . ?
F94 C94 C93 120.5(3) . . ?
F94 C94 C95 120.4(3) . . ?
C95 C94 C93 119.1(3) . . ?
F95 C95 C90 120.2(3) . . ?
F95 C95 C94 116.3(3) . . ?
C94 C95 C90 123.4(3) . . ?
F1A Cs2 F13A 148.60(6) . 1_655 ?
F1A Cs2 F65A 54.36(6) . . ?
F1A Cs2 F95A 51.03(5) . . ?
F1A Cs2 O4A 115.38(9) . . ?
F1A Cs2 O5A 114.91(8) . . ?
F1A Cs2 O6A 121.72(9) . . ?
F1A Cs2 O7A 81.42(9) . . ?
F13A Cs2 F95A 152.34(5) 1_655 . ?
F65A Cs2 F13A 143.55(5) . 1_655 ?
F65A Cs2 F95A 57.32(5) . . ?
O4A Cs2 F13A 71.12(9) . 1_655 ?
O4A Cs2 F65A 134.89(8) . . ?
O4A Cs2 F95A 81.95(8) . . ?
O4A Cs2 O5A 77.88(10) . . ?
O4A Cs2 O7A 81.73(10) . . ?
O5A Cs2 F13A 96.46(7) . 1_655 ?
O5A Cs2 F65A 71.61(7) . . ?
O5A Cs2 F95A 71.19(7) . . ?
O5A Cs2 O7A 157.98(10) . . ?
O6A Cs2 F13A 55.53(9) . 1_655 ?
O6A Cs2 F65A 88.83(8) . . ?
O6A Cs2 F95A 143.63(9) . . ?
O6A Cs2 O4A 122.08(11) . . ?
O6A Cs2 O5A 86.69(10) . . ?
O6A Cs2 O7A 97.26(11) . . ?
O7A Cs2 F13A 68.85(9) . 1_655 ?
O7A Cs2 F65A 129.92(8) . . ?
O7A Cs2 F95A 114.16(9) . . ?
F1A Al1A O1A 108.68(12) . . ?
F1A Al1A O2A 109.75(12) . . ?
F1A Al1A O3A 107.55(12) . . ?
O2A Al1A O1A 111.70(13) . . ?
O2A Al1A O3A 109.84(12) . . ?
O3A Al1A O1A 109.22(12) . . ?
Al1A F1A Cs2 153.64(12) . . ?
C13A F13A Cs2 118.1(2) . 1_455 ?
C65A F65A Cs2 130.46(18) . . ?
C95A F95A Cs2 137.50(19) . . ?
C1A O1A Al1A 145.7(2) . . ?
C2A O2A Al1A 159.8(2) . . ?
C3A O3A Al1A 159.9(2) . . ?
C17T O4A Cs2 124.4(3) . . ?
C20T O4A Cs2 118.3(4) . . ?
C20T O4A C17T 108.1(4) . . ?
C21T O5A Cs2 141.9(3) . . ?
C24T O5A Cs2 109.2(2) . . ?
C24T O5A C21T 108.7(3) . . ?
C25T O6A Cs2 133.3(4) . . ?
C28T O6A Cs2 118.4(4) . . ?
C28T O6A C25T 108.3(5) . . ?
C29T O7A Cs2 123.6(3) . . ?
C32T O7A Cs2 123.2(3) . . ?
C32T O7A C29T 104.2(4) . . ?
O1A C1A C10A 110.8(3) . . ?
O1A C1A C20A 106.3(3) . . ?
O1A C1A C30A 111.2(3) . . ?
C10A C1A C20A 112.0(3) . . ?
C10A C1A C30A 104.4(3) . . ?
C20A C1A C30A 112.2(3) . . ?
O2A C2A C40A 108.4(3) . . ?
O2A C2A C50A 111.6(3) . . ?
O2A C2A C60A 108.5(3) . . ?
C50A C2A C40A 103.5(3) . . ?
C60A C2A C40A 111.7(3) . . ?
C60A C2A C50A 113.0(3) . . ?
O3A C3A C70A 108.1(3) . . ?
O3A C3A C80A 107.7(3) . . ?
O3A C3A C90A 113.4(3) . . ?
C70A C3A C80A 112.1(3) . . ?
C70A C3A C90A 112.3(3) . . ?
C90A C3A C80A 103.1(3) . . ?
C11A C10A C1A 124.6(3) . . ?
C11A C10A C15A 115.8(3) . . ?
C15A C10A C1A 119.6(3) . . ?
F11A C11A C10A 123.2(3) . . ?
F11A C11A C12A 115.4(3) . . ?
C12A C11A C10A 121.4(3) . . ?
F12A C12A C11A 119.7(4) . . ?
F12A C12A C13A 119.3(4) . . ?
C13A C12A C11A 121.0(4) . . ?
F13A C13A C12A 120.3(4) . . ?
F13A C13A C14A 120.7(4) . . ?
C12A C13A C14A 119.0(4) . . ?
F14A C14A C13A 120.2(4) . . ?
F14A C14A C15A 120.3(4) . . ?
C15A C14A C13A 119.6(4) . . ?
F15A C15A C10A 119.4(3) . . ?
F15A C15A C14A 117.3(3) . . ?
C14A C15A C10A 123.2(4) . . ?
O4A C17T H17A 110.4 . . ?
O4A C17T H17B 110.4 . . ?
O4A C17T C18T 106.5(5) . . ?
H17A C17T H17B 108.6 . . ?
C18T C17T H17A 110.4 . . ?
C18T C17T H17B 110.4 . . ?
C17T C18T H18A 110.8 . . ?
C17T C18T H18B 110.8 . . ?
C17T C18T C19T 104.5(5) . . ?
H18A C18T H18B 108.9 . . ?
C19T C18T H18A 110.8 . . ?
C19T C18T H18B 110.8 . . ?
C18T C19T H19A 111.7 . . ?
C18T C19T H19B 111.7 . . ?
C18T C19T C20T 100.3(5) . . ?
H19A C19T H19B 109.5 . . ?
C20T C19T H19A 111.7 . . ?
C20T C19T H19B 111.7 . . ?
C21A C20A C1A 126.0(3) . . ?
C21A C20A C25A 115.1(3) . . ?
C25A C20A C1A 118.4(3) . . ?
O4A C20T C19T 106.3(5) . . ?
O4A C20T H20A 110.5 . . ?
O4A C20T H20B 110.5 . . ?
C19T C20T H20A 110.5 . . ?
C19T C20T H20B 110.5 . . ?
H20A C20T H20B 108.7 . . ?
F21A C21A C20A 122.1(3) . . ?
F21A C21A C22A 115.1(4) . . ?
C20A C21A C22A 122.8(4) . . ?
O5A C21T H21A 110.6 . . ?
O5A C21T H21B 110.6 . . ?
O5A C21T C22T 105.9(4) . . ?
H21A C21T H21B 108.7 . . ?
C22T C21T H21A 110.6 . . ?
C22T C21T H21B 110.6 . . ?
F22A C22A C21A 119.8(4) . . ?
F22A C22A C23A 120.0(4) . . ?
C23A C22A C21A 120.3(4) . . ?
C21T C22T H22A 111.4 . . ?
C21T C22T H22B 111.4 . . ?
H22A C22T H22B 109.3 . . ?
C23T C22T C21T 101.7(4) . . ?
C23T C22T H22A 111.4 . . ?
C23T C22T H22B 111.4 . . ?
F23A C23A C22A 120.7(4) . . ?
F23A C23A C24A 120.5(4) . . ?
C22A C23A C24A 118.8(4) . . ?
C22T C23T H23A 111.2 . . ?
C22T C23T H23B 111.2 . . ?
C22T C23T C24T 102.7(4) . . ?
H23A C23T H23B 109.1 . . ?
C24T C23T H23A 111.2 . . ?
C24T C23T H23B 111.2 . . ?
F24A C24A C23A 119.5(3) . . ?
F24A C24A C25A 120.6(4) . . ?
C23A C24A C25A 119.9(4) . . ?
O5A C24T C23T 106.6(3) . . ?
O5A C24T H24A 110.4 . . ?
O5A C24T H24B 110.4 . . ?
C23T C24T H24A 110.4 . . ?
C23T C24T H24B 110.4 . . ?
H24A C24T H24B 108.6 . . ?
F25A C25A C20A 120.3(3) . . ?
F25A C25A C24A 116.6(3) . . ?
C24A C25A C20A 123.1(4) . . ?
O6A C25T H25A 110.2 . . ?
O6A C25T H25B 110.2 . . ?
O6A C25T C26T 107.7(5) . . ?
H25A C25T H25B 108.5 . . ?
C26T C25T H25A 110.2 . . ?
C26T C25T H25B 110.2 . . ?
C25T C26T H26A 111.0 . . ?
C25T C26T H26B 111.0 . . ?
H26A C26T H26B 109.0 . . ?
C27T C26T C25T 103.8(6) . . ?
C27T C26T H26A 111.0 . . ?
C27T C26T H26B 111.0 . . ?
C26T C27T H27A 111.0 . . ?
C26T C27T H27B 111.0 . . ?
H27A C27T H27B 109.0 . . ?
C28T C27T C26T 103.6(6) . . ?
C28T C27T H27A 111.0 . . ?
C28T C27T H27B 111.0 . . ?
O6A C28T C27T 104.7(5) . . ?
O6A C28T H28A 110.8 . . ?
O6A C28T H28B 110.8 . . ?
C27T C28T H28A 110.8 . . ?
C27T C28T H28B 110.8 . . ?
H28A C28T H28B 108.9 . . ?
O7A C29T H29A 110.7 . . ?
O7A C29T H29B 110.7 . . ?
O7A C29T C30T 105.4(4) . . ?
H29A C29T H29B 108.8 . . ?
C30T C29T H29A 110.7 . . ?
C30T C29T H29B 110.7 . . ?
C31A C30A C1A 117.6(3) . . ?
C31A C30A C35A 113.9(3) . . ?
C35A C30A C1A 128.5(3) . . ?
C29T C30T H30A 110.6 . . ?
C29T C30T H30B 110.6 . . ?
H30A C30T H30B 108.8 . . ?
C31T C30T C29T 105.5(5) . . ?
C31T C30T H30A 110.6 . . ?
C31T C30T H30B 110.6 . . ?
F31A C31A C30A 119.4(3) . . ?
F31A C31A C32A 116.3(3) . . ?
C32A C31A C30A 124.3(4) . . ?
C30T C31T H31A 111.1 . . ?
C30T C31T H31B 111.1 . . ?
H31A C31T H31B 109.1 . . ?
C32T C31T C30T 103.4(6) . . ?
C32T C31T H31A 111.1 . . ?
C32T C31T H31B 111.1 . . ?
F32A C32A C31A 120.6(4) . . ?
F32A C32A C33A 119.9(4) . . ?
C33A C32A C31A 119.5(4) . . ?
O7A C32T C31T 104.3(5) . . ?
O7A C32T H32A 110.9 . . ?
O7A C32T H32B 110.9 . . ?
C31T C32T H32A 110.9 . . ?
C31T C32T H32B 110.9 . . ?
H32A C32T H32B 108.9 . . ?
F33A C33A C32A 121.3(4) . . ?
F33A C33A C34A 120.0(4) . . ?
C34A C33A C32A 118.7(4) . . ?
F34A C34A C33A 119.9(4) . . ?
F34A C34A C35A 119.6(4) . . ?
C33A C34A C35A 120.4(4) . . ?
F35A C35A C30A 121.3(3) . . ?
F35A C35A C34A 115.7(3) . . ?
C34A C35A C30A 122.9(4) . . ?
C41A C40A C2A 128.0(3) . . ?
C45A C40A C2A 117.5(3) . . ?
C45A C40A C41A 114.4(3) . . ?
F41A C41A C40A 121.8(3) . . ?
F41A C41A C42A 115.4(3) . . ?
C42A C41A C40A 122.8(3) . . ?
F42A C42A C41A 120.0(3) . . ?
F42A C42A C43A 119.7(3) . . ?
C43A C42A C41A 120.4(3) . . ?
F43A C43A C42A 120.0(3) . . ?
F43A C43A C44A 121.0(3) . . ?
C42A C43A C44A 119.0(3) . . ?
F44A C44A C43A 120.1(3) . . ?
F44A C44A C45A 120.3(3) . . ?
C43A C44A C45A 119.6(3) . . ?
F45A C45A C40A 120.1(3) . . ?
F45A C45A C44A 116.1(3) . . ?
C44A C45A C40A 123.7(3) . . ?
C51A C50A C2A 124.2(3) . . ?
C55A C50A C2A 120.6(3) . . ?
C55A C50A C51A 115.2(3) . . ?
F51A C51A C50A 123.2(3) . . ?
F51A C51A C52A 115.1(3) . . ?
C52A C51A C50A 121.7(3) . . ?
F52A C52A C51A 119.2(3) . . ?
F52A C52A C53A 120.0(3) . . ?
C53A C52A C51A 120.8(3) . . ?
F53A C53A C52A 120.4(3) . . ?
F53A C53A C54A 120.4(3) . . ?
C52A C53A C54A 119.2(3) . . ?
F54A C54A C53A 120.3(3) . . ?
F54A C54A C55A 120.4(3) . . ?
C53A C54A C55A 119.3(3) . . ?
F55A C55A C50A 119.5(3) . . ?
F55A C55A C54A 116.7(3) . . ?
C54A C55A C50A 123.8(3) . . ?
C61A C60A C2A 127.0(3) . . ?
C61A C60A C65A 115.3(3) . . ?
C65A C60A C2A 117.6(3) . . ?
F61A C61A C60A 122.4(3) . . ?
F61A C61A C62A 115.8(3) . . ?
C60A C61A C62A 121.8(3) . . ?
F62A C62A C61A 119.5(3) . . ?
F62A C62A C63A 119.6(3) . . ?
C63A C62A C61A 120.9(4) . . ?
F63A C63A C62A 120.5(4) . . ?
F63A C63A C64A 120.2(4) . . ?
C62A C63A C64A 119.2(3) . . ?
F64A C64A C63A 120.6(3) . . ?
F64A C64A C65A 120.2(3) . . ?
C65A C64A C63A 119.3(3) . . ?
F65A C65A C60A 119.7(3) . . ?
F65A C65A C64A 116.7(3) . . ?
C64A C65A C60A 123.5(3) . . ?
C71A C70A C3A 128.0(3) . . ?
C71A C70A C75A 114.5(3) . . ?
C75A C70A C3A 117.3(3) . . ?
F71A C71A C70A 122.2(3) . . ?
F71A C71A C72A 115.0(3) . . ?
C72A C71A C70A 122.7(3) . . ?
F72A C72A C71A 119.8(3) . . ?
F72A C72A C73A 119.5(3) . . ?
C73A C72A C71A 120.7(3) . . ?
F73A C73A C72A 120.9(3) . . ?
F73A C73A C74A 120.7(3) . . ?
C74A C73A C72A 118.3(3) . . ?
F74A C74A C73A 119.5(3) . . ?
F74A C74A C75A 120.5(3) . . ?
C75A C74A C73A 119.9(3) . . ?
F75A C75A C70A 119.6(3) . . ?
F75A C75A C74A 116.6(3) . . ?
C74A C75A C70A 123.8(3) . . ?
C81A C80A C3A 117.0(3) . . ?
C85A C80A C3A 128.0(3) . . ?
C85A C80A C81A 115.0(3) . . ?
F81A C81A C80A 120.7(3) . . ?
F81A C81A C82A 116.5(3) . . ?
C82A C81A C80A 122.7(4) . . ?
F82A C82A C81A 119.8(4) . . ?
F82A C82A C83A 120.7(4) . . ?
C83A C82A C81A 119.5(4) . . ?
F83A C83A C82A 120.0(4) . . ?
F83A C83A C84A 120.1(4) . . ?
C84A C83A C82A 119.8(4) . . ?
F84A C84A C83A 120.5(4) . . ?
F84A C84A C85A 119.5(4) . . ?
C83A C84A C85A 119.9(4) . . ?
F85A C85A C80A 122.3(3) . . ?
F85A C85A C84A 114.8(3) . . ?
C80A C85A C84A 122.9(4) . . ?
C91A C90A C3A 119.5(3) . . ?
C95A C90A C3A 125.5(3) . . ?
C95A C90A C91A 114.9(3) . . ?
F91A C91A C90A 119.2(3) . . ?
F91A C91A C92A 117.3(3) . . ?
C92A C91A C90A 123.4(4) . . ?
F92A C92A C91A 120.1(4) . . ?
F92A C92A C93A 119.9(3) . . ?
C93A C92A C91A 120.0(4) . . ?
F93A C93A C92A 121.3(4) . . ?
F93A C93A C94A 119.9(4) . . ?
C92A C93A C94A 118.9(3) . . ?
F94A C94A C93A 120.0(3) . . ?
F94A C94A C95A 119.9(3) . . ?
C93A C94A C95A 120.1(4) . . ?
F95A C95A C90A 122.5(3) . . ?
F95A C95A C94A 114.8(3) . . ?
C90A C95A C94A 122.7(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.270 -0.163 0.250 497.5 101.2 '2 x Hexane'
2 0.270 0.542 0.750 497.5 100.2 '2 x Hexane'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelxl_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1818682'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H11 Al F45 N O3'
_chemical_formula_weight         1747.74

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2289(3)
_cell_length_b                   14.1466(3)
_cell_length_c                   17.4224(4)
_cell_angle_alpha                86.2990(10)
_cell_angle_beta                 85.7940(10)
_cell_angle_gamma                67.5030(10)
_cell_volume                     3001.90(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9798
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      29.87

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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 Venture D8 CMOS'
_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            341249
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         30.09
_reflns_number_total             17626
_reflns_number_gt                14450
_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-2013 (Sheldrick 2013)'
_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)+(0.0389P)²+1.6424P] 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         17626
_refine_ls_number_parameters     1047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C100 C 0.69666(11) 0.55839(10) 0.37873(8) 0.0198(3) Uani 1 1 d . . .
C105 C 0.69036(12) 0.58411(11) 0.30044(8) 0.0222(3) Uani 1 1 d . . .
H105 H 0.7343 0.6167 0.2769 0.027 Uiso 1 1 calc R . .
C102 C 0.55965(13) 0.48639(12) 0.36871(10) 0.0282(3) Uani 1 1 d . . .
H102 H 0.5160 0.4534 0.3920 0.034 Uiso 1 1 calc R . .
C104 C 0.61907(13) 0.56170(12) 0.25689(9) 0.0262(3) Uani 1 1 d . . .
H104 H 0.6156 0.5795 0.2045 0.031 Uiso 1 1 calc R . .
C101 C 0.63062(13) 0.50853(11) 0.41189(9) 0.0243(3) Uani 1 1 d . . .
H101 H 0.6344 0.4898 0.4641 0.029 Uiso 1 1 calc R . .
C103 C 0.55316(13) 0.51308(12) 0.29089(10) 0.0277(3) Uani 1 1 d . . .
H103 H 0.5051 0.4985 0.2618 0.033 Uiso 1 1 calc R . .
C106 C 0.77043(13) 0.58554(13) 0.42707(9) 0.0288(3) Uani 1 1 d . . .
H10A H 0.8236 0.6017 0.3942 0.043 Uiso 1 1 calc R . .
H10B H 0.8073 0.5285 0.4612 0.043 Uiso 1 1 calc R . .
H10C H 0.7275 0.6438 0.4567 0.043 Uiso 1 1 calc R . .
Al1 Al 0.23635(3) 0.10685(3) 0.23709(2) 0.00818(7) Uani 1 1 d . . .
F85 F 0.16322(6) 0.06226(6) 0.06795(4) 0.01472(14) Uani 1 1 d . . .
F21 F 0.20154(6) -0.24752(6) 0.33614(5) 0.01753(15) Uani 1 1 d . . .
F32 F -0.09896(6) -0.01048(6) 0.32754(5) 0.01995(16) Uani 1 1 d . . .
F71 F 0.29742(6) 0.30300(6) 0.12594(4) 0.01593(15) Uani 1 1 d . . .
F12 F 0.52180(7) -0.15034(7) -0.01742(5) 0.02112(17) Uani 1 1 d . . .
F11 F 0.39739(6) -0.03679(6) 0.09283(4) 0.01602(15) Uani 1 1 d . . .
F25 F 0.47650(6) -0.11594(6) 0.26166(4) 0.01701(15) Uani 1 1 d . . .
F91 F -0.00284(6) 0.14017(6) 0.20574(4) 0.01688(15) Uani 1 1 d . . .
F15 F 0.32685(6) -0.32457(6) 0.19919(4) 0.01651(15) Uani 1 1 d . . .
F31 F 0.11059(6) -0.03709(6) 0.33432(4) 0.01523(15) Uani 1 1 d . . .
F95 F -0.02805(6) 0.38113(6) -0.00203(4) 0.01872(16) Uani 1 1 d . . .
F75 F -0.09107(6) 0.45510(6) 0.15133(5) 0.01824(16) Uani 1 1 d . . .
F81 F 0.18701(7) 0.38016(6) -0.01383(5) 0.01884(16) Uani 1 1 d . . .
F65 F 0.36783(6) 0.18477(6) 0.36894(4) 0.01648(15) Uani 1 1 d . . .
F84 F 0.28558(7) -0.02265(6) -0.05521(5) 0.02016(16) Uani 1 1 d . . .
F35 F 0.18141(6) -0.17239(7) 0.08478(5) 0.02228(18) Uani 1 1 d . . .
F55 F 0.00426(6) 0.31751(6) 0.28575(4) 0.01930(16) Uani 1 1 d . . .
O3 O 0.16057(7) 0.19635(6) 0.17309(5) 0.01184(16) Uani 1 1 d . . .
F92 F -0.19861(7) 0.14842(7) 0.17945(5) 0.02412(18) Uani 1 1 d . . .
F22 F 0.30219(7) -0.32629(6) 0.46310(5) 0.02379(18) Uani 1 1 d . . .
O2 O 0.20007(7) 0.13196(7) 0.33148(5) 0.01233(16) Uani 1 1 d . . .
F14 F 0.46418(7) -0.43998(6) 0.09083(5) 0.02403(18) Uani 1 1 d . . .
O1 O 0.26986(7) -0.01655(6) 0.21652(5) 0.01181(16) Uani 1 1 d . . .
F45 F 0.08298(7) 0.27871(6) 0.53743(5) 0.02091(17) Uani 1 1 d . . .
F83 F 0.36150(7) 0.09051(7) -0.15902(5) 0.02376(18) Uani 1 1 d . . .
F82 F 0.30645(7) 0.29307(7) -0.13678(5) 0.02327(18) Uani 1 1 d . . .
F94 F -0.22640(7) 0.38494(7) -0.02803(5) 0.02538(19) Uani 1 1 d . . .
F34 F -0.02402(7) -0.14828(8) 0.08179(5) 0.0300(2) Uani 1 1 d . . .
F33 F -0.16960(6) -0.06627(7) 0.20153(5) 0.02228(17) Uani 1 1 d . . .
F24 F 0.57425(7) -0.19548(7) 0.39108(5) 0.02326(18) Uani 1 1 d . . .
F61 F 0.00056(7) 0.41605(6) 0.41010(5) 0.02299(17) Uani 1 1 d . . .
F74 F -0.07722(7) 0.62508(6) 0.19122(5) 0.02478(18) Uani 1 1 d . . .
F72 F 0.30763(7) 0.47411(7) 0.17128(5) 0.02310(17) Uani 1 1 d . . .
F51 F 0.03354(7) 0.09684(6) 0.50755(5) 0.02245(17) Uani 1 1 d . . .
F44 F 0.17610(8) 0.20453(7) 0.67115(5) 0.0294(2) Uani 1 1 d . . .
F41 F 0.34662(8) -0.00522(7) 0.41211(5) 0.0288(2) Uani 1 1 d . . .
F54 F -0.19939(7) 0.33156(7) 0.27429(5) 0.02560(19) Uani 1 1 d . . .
F93 F -0.31463(7) 0.26930(8) 0.06377(5) 0.0274(2) Uani 1 1 d . . .
F73 F 0.11948(8) 0.63991(6) 0.20249(6) 0.02781(19) Uani 1 1 d . . .
F13 F 0.56032(7) -0.35311(7) -0.02026(5) 0.02689(19) Uani 1 1 d . . .
F52 F -0.16860(7) 0.11383(7) 0.49410(5) 0.02656(19) Uani 1 1 d . . .
F23 F 0.48734(8) -0.29921(7) 0.49560(5) 0.02580(19) Uani 1 1 d . . .
F64 F 0.42835(7) 0.34042(7) 0.33602(5) 0.02520(18) Uani 1 1 d . . .
F42 F 0.43502(8) -0.07741(7) 0.54418(5) 0.0329(2) Uani 1 1 d . . .
F43 F 0.35376(8) 0.02405(8) 0.67584(5) 0.0299(2) Uani 1 1 d . . .
F53 F -0.28905(7) 0.22790(7) 0.37767(6) 0.0286(2) Uani 1 1 d . . .
C90 C -0.00533(10) 0.26158(9) 0.10275(7) 0.0112(2) Uani 1 1 d . . .
F63 F 0.27862(9) 0.53654(7) 0.34124(6) 0.0329(2) Uani 1 1 d . . .
C53 C -0.18765(11) 0.22358(11) 0.38466(8) 0.0205(3) Uani 1 1 d . . .
N1 N 0.37841(9) 0.11767(8) 0.22010(6) 0.01301(19) Uani 1 1 d . . .
C50 C 0.03012(10) 0.20947(9) 0.39811(7) 0.0141(2) Uani 1 1 d . . .
C30 C 0.15898(9) -0.11113(9) 0.21226(7) 0.0110(2) Uani 1 1 d . . .
C5 C 0.55397(11) 0.15760(12) 0.20112(9) 0.0214(3) Uani 1 1 d . . .
H5A H 0.5416 0.2136 0.1641 0.032 Uiso 1 1 calc R . .
H5B H 0.6148 0.0989 0.1831 0.032 Uiso 1 1 calc R . .
H5C H 0.5699 0.1764 0.2494 0.032 Uiso 1 1 calc R . .
C42 C 0.34713(12) 0.01032(10) 0.54289(8) 0.0200(3) Uani 1 1 d . . .
C10 C 0.35555(9) -0.17618(9) 0.15263(7) 0.0111(2) Uani 1 1 d . . .
C85 C 0.20180(10) 0.12134(10) 0.02115(7) 0.0126(2) Uani 1 1 d . . .
C33 C -0.06419(10) -0.08090(10) 0.20524(8) 0.0163(2) Uani 1 1 d . . .
F62 F 0.06449(8) 0.56998(6) 0.37853(6) 0.0340(2) Uani 1 1 d . . .
C1 C 0.27692(9) -0.11604(9) 0.21864(7) 0.0097(2) Uani 1 1 d . . .
C20 C 0.33060(10) -0.17224(9) 0.29375(7) 0.0106(2) Uani 1 1 d . . .
C60 C 0.17890(10) 0.29144(9) 0.38338(7) 0.0132(2) Uani 1 1 d . . .
C70 C 0.10351(10) 0.36953(9) 0.13423(7) 0.0117(2) Uani 1 1 d . . .
C11 C 0.40805(10) -0.13498(9) 0.09590(7) 0.0126(2) Uani 1 1 d . . .
C71 C 0.20248(10) 0.38071(9) 0.14251(7) 0.0131(2) Uani 1 1 d . . .
C95 C -0.06739(10) 0.32104(10) 0.04316(7) 0.0136(2) Uani 1 1 d . . .
C55 C -0.03601(11) 0.26753(10) 0.33994(7) 0.0161(2) Uani 1 1 d . . .
C84 C 0.26387(10) 0.07608(10) -0.04351(7) 0.0150(2) Uani 1 1 d . . .
C94 C -0.17023(11) 0.32520(11) 0.02926(7) 0.0174(2) Uani 1 1 d . . .
C40 C 0.20886(10) 0.14063(9) 0.46881(7) 0.0131(2) Uani 1 1 d . . .
C31 C 0.08107(10) -0.06776(9) 0.27159(7) 0.0118(2) Uani 1 1 d . . .
C4 C 0.45654(10) 0.13314(9) 0.21137(7) 0.0137(2) Uani 1 1 d . . .
C35 C 0.11835(10) -0.13517(10) 0.14830(7) 0.0147(2) Uani 1 1 d . . .
C65 C 0.28839(10) 0.27857(9) 0.36792(7) 0.0137(2) Uani 1 1 d . . .
C24 C 0.48274(10) -0.20889(10) 0.37668(7) 0.0161(2) Uani 1 1 d . . .
C45 C 0.17101(11) 0.19078(10) 0.53763(7) 0.0152(2) Uani 1 1 d . . .
C23 C 0.43927(11) -0.26136(10) 0.42945(7) 0.0178(3) Uani 1 1 d . . .
C21 C 0.29245(10) -0.23039(9) 0.34657(7) 0.0133(2) Uani 1 1 d . . .
C3 C 0.10938(9) 0.26226(9) 0.11404(7) 0.0105(2) Uani 1 1 d . . .
C81 C 0.21100(10) 0.27973(10) -0.01965(7) 0.0147(2) Uani 1 1 d . . .
C2 C 0.15349(10) 0.19221(9) 0.39365(7) 0.0117(2) Uani 1 1 d . . .
C51 C -0.01912(11) 0.15786(10) 0.44917(8) 0.0169(2) Uani 1 1 d . . .
C91 C -0.05249(10) 0.20258(9) 0.14680(7) 0.0130(2) Uani 1 1 d . . .
C75 C 0.01014(10) 0.45463(10) 0.15291(7) 0.0139(2) Uani 1 1 d . . .
C12 C 0.47568(10) -0.19400(10) 0.03782(7) 0.0150(2) Uani 1 1 d . . .
C73 C 0.11487(12) 0.55276(10) 0.18148(8) 0.0183(3) Uani 1 1 d . . .
C62 C 0.13881(12) 0.47449(10) 0.37447(8) 0.0218(3) Uani 1 1 d . . .
C43 C 0.30652(12) 0.06163(11) 0.60948(8) 0.0200(3) Uani 1 1 d . . .
C92 C -0.15552(11) 0.20507(10) 0.13369(8) 0.0166(2) Uani 1 1 d . . .
C25 C 0.42945(10) -0.16621(9) 0.31029(7) 0.0127(2) Uani 1 1 d . . .
C93 C -0.21476(11) 0.26636(11) 0.07547(8) 0.0180(3) Uani 1 1 d . . .
C74 C 0.01535(11) 0.54497(10) 0.17546(8) 0.0165(2) Uani 1 1 d . . .
C54 C -0.14234(11) 0.27601(11) 0.33292(8) 0.0189(3) Uani 1 1 d . . .
C13 C 0.49565(10) -0.29674(11) 0.03595(7) 0.0175(2) Uani 1 1 d . . .
C14 C 0.44664(10) -0.34067(10) 0.09207(8) 0.0160(2) Uani 1 1 d . . .
C52 C -0.12576(11) 0.16503(10) 0.44294(8) 0.0195(3) Uani 1 1 d . . .
C15 C 0.37785(10) -0.28032(10) 0.14819(7) 0.0128(2) Uani 1 1 d . . .
C72 C 0.20976(11) 0.46906(10) 0.16535(8) 0.0168(2) Uani 1 1 d . . .
C41 C 0.29896(11) 0.04977(10) 0.47363(7) 0.0167(2) Uani 1 1 d . . .
C83 C 0.30051(10) 0.13357(11) -0.09674(7) 0.0169(2) Uani 1 1 d . . .
C64 C 0.32238(11) 0.35896(10) 0.35288(8) 0.0181(3) Uani 1 1 d . . .
C44 C 0.21739(12) 0.15311(11) 0.60689(7) 0.0188(3) Uani 1 1 d . . .
C22 C 0.34494(11) -0.27360(9) 0.41339(7) 0.0166(2) Uani 1 1 d . . .
C80 C 0.17597(10) 0.22334(9) 0.03702(7) 0.0120(2) Uani 1 1 d . . .
C61 C 0.10652(11) 0.39227(10) 0.38911(8) 0.0178(2) Uani 1 1 d . . .
C32 C -0.02795(10) -0.05327(10) 0.26922(7) 0.0140(2) Uani 1 1 d . . .
C82 C 0.27258(11) 0.23590(11) -0.08509(7) 0.0168(2) Uani 1 1 d . . .
C34 C 0.00920(11) -0.12150(11) 0.14488(8) 0.0180(3) Uani 1 1 d . . .
C63 C 0.24679(13) 0.45820(10) 0.35564(8) 0.0217(3) 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
C100 C105 1.389(2) . ?
C100 C101 1.393(2) . ?
C100 C106 1.503(2) . ?
C105 C104 1.389(2) . ?
C102 C101 1.380(2) . ?
C102 C103 1.384(2) . ?
C104 C103 1.384(2) . ?
Al1 O1 1.6845(9) . ?
Al1 O3 1.6916(9) . ?
Al1 O2 1.7001(9) . ?
Al1 N1 1.9431(11) . ?
F85 C85 1.3421(14) . ?
F21 C21 1.3411(14) . ?
F32 C32 1.3362(14) . ?
F71 C71 1.3419(14) . ?
F12 C12 1.3437(14) . ?
F11 C11 1.3394(14) . ?
F25 C25 1.3397(14) . ?
F91 C91 1.3430(14) . ?
F15 C15 1.3416(14) . ?
F31 C31 1.3374(14) . ?
F95 C95 1.3436(14) . ?
F75 C75 1.3387(14) . ?
F81 C81 1.3410(15) . ?
F65 C65 1.3409(14) . ?
F84 C84 1.3401(15) . ?
F35 C35 1.3422(14) . ?
F55 C55 1.3429(15) . ?
O3 C3 1.3717(14) . ?
F92 C92 1.3429(15) . ?
F22 C22 1.3391(15) . ?
O2 C2 1.3779(14) . ?
F14 C14 1.3348(15) . ?
O1 C1 1.3728(14) . ?
F45 C45 1.3397(15) . ?
F83 C83 1.3344(14) . ?
F82 C82 1.3378(14) . ?
F94 C94 1.3349(15) . ?
F34 C34 1.3404(15) . ?
F33 C33 1.3350(14) . ?
F24 C24 1.3381(15) . ?
F61 C61 1.3385(15) . ?
F74 C74 1.3371(15) . ?
F72 C72 1.3355(15) . ?
F51 C51 1.3399(15) . ?
F44 C44 1.3389(15) . ?
F41 C41 1.3360(15) . ?
F54 C54 1.3364(16) . ?
F93 C93 1.3361(14) . ?
F73 C73 1.3331(15) . ?
F13 C13 1.3352(14) . ?
F52 C52 1.3404(16) . ?
F23 C23 1.3366(14) . ?
F64 C64 1.3372(16) . ?
F42 C42 1.3374(16) . ?
F43 C43 1.3350(15) . ?
F53 C53 1.3335(16) . ?
C90 C91 1.3857(17) . ?
C90 C95 1.3941(16) . ?
C90 C3 1.5482(16) . ?
F63 C63 1.3319(16) . ?
C53 C52 1.372(2) . ?
C53 C54 1.377(2) . ?
N1 C4 1.1336(16) . ?
C50 C55 1.3928(18) . ?
C50 C51 1.3942(18) . ?
C50 C2 1.5519(17) . ?
C30 C35 1.3868(17) . ?
C30 C31 1.3960(16) . ?
C30 C1 1.5469(16) . ?
C5 C4 1.4534(17) . ?
C42 C43 1.371(2) . ?
C42 C41 1.3882(18) . ?
C10 C11 1.3905(17) . ?
C10 C15 1.3936(17) . ?
C10 C1 1.5498(16) . ?
C85 C84 1.3815(17) . ?
C85 C80 1.3913(17) . ?
C33 C34 1.3711(19) . ?
C33 C32 1.3796(18) . ?
F62 C62 1.3349(15) . ?
C1 C20 1.5551(16) . ?
C20 C21 1.3894(17) . ?
C20 C25 1.3943(17) . ?
C60 C61 1.3858(17) . ?
C60 C65 1.3967(17) . ?
C60 C2 1.5606(17) . ?
C70 C75 1.3909(17) . ?
C70 C71 1.3960(17) . ?
C70 C3 1.5517(16) . ?
C11 C12 1.3879(17) . ?
C71 C72 1.3753(18) . ?
C95 C94 1.3778(17) . ?
C55 C54 1.3791(18) . ?
C84 C83 1.3764(18) . ?
C94 C93 1.3810(19) . ?
C40 C41 1.3814(18) . ?
C40 C45 1.3934(17) . ?
C40 C2 1.5466(17) . ?
C31 C32 1.3802(17) . ?
C35 C34 1.3868(18) . ?
C65 C64 1.3784(18) . ?
C24 C23 1.3740(19) . ?
C24 C25 1.3796(17) . ?
C45 C44 1.3753(18) . ?
C23 C22 1.374(2) . ?
C21 C22 1.3830(17) . ?
C3 C80 1.5590(16) . ?
C81 C82 1.3843(18) . ?
C81 C80 1.3928(17) . ?
C51 C52 1.3870(19) . ?
C91 C92 1.3853(17) . ?
C75 C74 1.3888(18) . ?
C12 C13 1.3763(19) . ?
C73 C74 1.3745(19) . ?
C73 C72 1.3822(19) . ?
C62 C63 1.375(2) . ?
C62 C61 1.3879(19) . ?
C43 C44 1.378(2) . ?
C92 C93 1.3703(19) . ?
C13 C14 1.3781(19) . ?
C14 C15 1.3769(17) . ?
C83 C82 1.375(2) . ?
C64 C63 1.3786(19) . ?

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
C105 C100 C101 118.11(14) . . ?
C105 C100 C106 121.27(14) . . ?
C101 C100 C106 120.60(14) . . ?
C100 C105 C104 120.73(14) . . ?
C101 C102 C103 120.32(14) . . ?
C103 C104 C105 120.43(14) . . ?
C102 C101 C100 121.20(14) . . ?
C102 C103 C104 119.19(15) . . ?
O1 Al1 O3 116.79(5) . . ?
O1 Al1 O2 114.08(5) . . ?
O3 Al1 O2 115.64(5) . . ?
O1 Al1 N1 100.32(5) . . ?
O3 Al1 N1 101.86(5) . . ?
O2 Al1 N1 105.10(5) . . ?
C3 O3 Al1 172.51(8) . . ?
C2 O2 Al1 156.13(8) . . ?
C1 O1 Al1 162.99(8) . . ?
C91 C90 C95 115.33(11) . . ?
C91 C90 C3 124.80(10) . . ?
C95 C90 C3 119.84(10) . . ?
F53 C53 C52 120.37(13) . . ?
F53 C53 C54 120.85(13) . . ?
C52 C53 C54 118.77(12) . . ?
C4 N1 Al1 173.79(11) . . ?
C55 C50 C51 114.51(12) . . ?
C55 C50 C2 119.35(11) . . ?
C51 C50 C2 125.27(11) . . ?
C35 C30 C31 115.12(11) . . ?
C35 C30 C1 125.87(11) . . ?
C31 C30 C1 118.56(10) . . ?
F42 C42 C43 119.94(12) . . ?
F42 C42 C41 119.57(12) . . ?
C43 C42 C41 120.48(13) . . ?
C11 C10 C15 115.59(11) . . ?
C11 C10 C1 125.33(11) . . ?
C15 C10 C1 119.07(10) . . ?
F85 C85 C84 116.31(11) . . ?
F85 C85 C80 120.53(11) . . ?
C84 C85 C80 123.13(11) . . ?
F33 C33 C34 120.54(12) . . ?
F33 C33 C32 120.45(12) . . ?
C34 C33 C32 118.99(12) . . ?
O1 C1 C30 106.42(9) . . ?
O1 C1 C10 110.89(9) . . ?
C30 C1 C10 111.91(9) . . ?
O1 C1 C20 109.51(9) . . ?
C30 C1 C20 113.50(9) . . ?
C10 C1 C20 104.67(9) . . ?
C21 C20 C25 115.22(11) . . ?
C21 C20 C1 127.41(11) . . ?
C25 C20 C1 117.36(10) . . ?
C61 C60 C65 114.83(12) . . ?
C61 C60 C2 128.26(12) . . ?
C65 C60 C2 116.90(10) . . ?
C75 C70 C71 114.94(11) . . ?
C75 C70 C3 127.37(11) . . ?
C71 C70 C3 117.35(10) . . ?
F11 C11 C12 115.22(11) . . ?
F11 C11 C10 123.17(11) . . ?
C12 C11 C10 121.61(11) . . ?
F71 C71 C72 116.54(11) . . ?
F71 C71 C70 119.64(11) . . ?
C72 C71 C70 123.80(12) . . ?
F95 C95 C94 117.17(11) . . ?
F95 C95 C90 119.19(11) . . ?
C94 C95 C90 123.59(11) . . ?
F55 C55 C54 116.47(11) . . ?
F55 C55 C50 119.71(11) . . ?
C54 C55 C50 123.81(12) . . ?
F84 C84 C83 120.32(11) . . ?
F84 C84 C85 119.96(11) . . ?
C83 C84 C85 119.70(12) . . ?
F94 C94 C95 120.79(12) . . ?
F94 C94 C93 120.17(12) . . ?
C95 C94 C93 119.04(12) . . ?
C41 C40 C45 115.61(11) . . ?
C41 C40 C2 125.29(11) . . ?
C45 C40 C2 118.98(11) . . ?
F31 C31 C32 116.78(11) . . ?
F31 C31 C30 119.99(10) . . ?
C32 C31 C30 123.23(11) . . ?
N1 C4 C5 177.48(14) . . ?
F35 C35 C34 114.98(11) . . ?
F35 C35 C30 122.54(11) . . ?
C34 C35 C30 122.47(12) . . ?
F65 C65 C64 115.93(11) . . ?
F65 C65 C60 120.63(11) . . ?
C64 C65 C60 123.42(12) . . ?
F24 C24 C23 120.09(11) . . ?
F24 C24 C25 119.91(12) . . ?
C23 C24 C25 119.94(12) . . ?
F45 C45 C44 117.76(11) . . ?
F45 C45 C40 118.85(11) . . ?
C44 C45 C40 123.36(12) . . ?
F23 C23 C24 120.63(12) . . ?
F23 C23 C22 120.48(12) . . ?
C24 C23 C22 118.89(11) . . ?
F21 C21 C22 115.70(11) . . ?
F21 C21 C20 121.92(11) . . ?
C22 C21 C20 122.37(12) . . ?
O3 C3 C90 111.99(9) . . ?
O3 C3 C70 106.19(9) . . ?
C90 C3 C70 112.11(9) . . ?
O3 C3 C80 108.64(9) . . ?
C90 C3 C80 104.56(9) . . ?
C70 C3 C80 113.42(9) . . ?
F81 C81 C82 115.97(11) . . ?
F81 C81 C80 121.73(11) . . ?
C82 C81 C80 122.31(12) . . ?
O2 C2 C40 111.35(10) . . ?
O2 C2 C50 106.19(10) . . ?
C40 C2 C50 111.59(10) . . ?
O2 C2 C60 108.92(9) . . ?
C40 C2 C60 103.49(9) . . ?
C50 C2 C60 115.36(10) . . ?
F51 C51 C52 115.02(12) . . ?
F51 C51 C50 122.40(12) . . ?
C52 C51 C50 122.58(12) . . ?
F91 C91 C92 115.12(11) . . ?
F91 C91 C90 122.77(11) . . ?
C92 C91 C90 122.10(11) . . ?
F75 C75 C74 115.14(11) . . ?
F75 C75 C70 122.54(11) . . ?
C74 C75 C70 122.31(12) . . ?
F12 C12 C13 119.59(11) . . ?
F12 C12 C11 119.69(12) . . ?
C13 C12 C11 120.72(12) . . ?
F73 C73 C74 120.31(12) . . ?
F73 C73 C72 120.66(12) . . ?
C74 C73 C72 119.02(12) . . ?
F62 C62 C63 119.81(13) . . ?
F62 C62 C61 119.78(13) . . ?
C63 C62 C61 120.42(12) . . ?
F43 C43 C42 120.33(13) . . ?
F43 C43 C44 120.43(13) . . ?
C42 C43 C44 119.24(12) . . ?
F92 C92 C93 119.71(11) . . ?
F92 C92 C91 119.65(11) . . ?
C93 C92 C91 120.63(12) . . ?
F25 C25 C24 116.60(11) . . ?
F25 C25 C20 120.46(11) . . ?
C24 C25 C20 122.93(12) . . ?
F93 C93 C92 120.28(12) . . ?
F93 C93 C94 120.44(12) . . ?
C92 C93 C94 119.28(12) . . ?
F74 C74 C73 119.77(12) . . ?
F74 C74 C75 119.71(12) . . ?
C73 C74 C75 120.51(12) . . ?
F54 C54 C53 120.26(12) . . ?
F54 C54 C55 119.99(12) . . ?
C53 C54 C55 119.69(12) . . ?
F13 C13 C12 120.51(12) . . ?
F13 C13 C14 120.18(12) . . ?
C12 C13 C14 119.29(11) . . ?
F14 C14 C15 120.71(12) . . ?
F14 C14 C13 120.18(11) . . ?
C15 C14 C13 119.10(12) . . ?
F52 C52 C53 119.66(12) . . ?
F52 C52 C51 119.71(13) . . ?
C53 C52 C51 120.63(13) . . ?
F15 C15 C14 117.31(11) . . ?
F15 C15 C10 118.97(11) . . ?
C14 C15 C10 123.66(11) . . ?
F72 C72 C71 120.27(12) . . ?
F72 C72 C73 120.35(12) . . ?
C71 C72 C73 119.38(12) . . ?
F41 C41 C40 122.49(11) . . ?
F41 C41 C42 115.49(12) . . ?
C40 C41 C42 122.02(12) . . ?
F83 C83 C82 120.63(12) . . ?
F83 C83 C84 120.28(12) . . ?
C82 C83 C84 119.08(12) . . ?
F64 C64 C65 119.95(12) . . ?
F64 C64 C63 120.36(12) . . ?
C65 C64 C63 119.70(13) . . ?
F44 C44 C45 120.35(13) . . ?
F44 C44 C43 120.36(12) . . ?
C45 C44 C43 119.29(12) . . ?
F22 C22 C23 120.06(12) . . ?
F22 C22 C21 119.47(12) . . ?
C23 C22 C21 120.45(12) . . ?
C85 C80 C81 115.28(11) . . ?
C85 C80 C3 117.20(10) . . ?
C81 C80 C3 127.50(11) . . ?
F61 C61 C60 121.53(12) . . ?
F61 C61 C62 115.85(12) . . ?
C60 C61 C62 122.61(13) . . ?
F32 C32 C33 119.85(11) . . ?
F32 C32 C31 120.51(11) . . ?
C33 C32 C31 119.62(11) . . ?
F82 C82 C83 119.79(12) . . ?
F82 C82 C81 119.83(12) . . ?
C83 C82 C81 120.37(12) . . ?
F34 C34 C33 120.21(12) . . ?
F34 C34 C35 119.29(12) . . ?
C33 C34 C35 120.50(12) . . ?
F63 C63 C62 120.92(13) . . ?
F63 C63 C64 120.27(13) . . ?
C62 C63 C64 118.81(13) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.09
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.059
####################################################################### 
# 
# 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_koegelj160802_0ma
_database_code_depnum_ccdc_archive 'CCDC 1863848'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_koegelj160802_0ma   
;
PROBLEM: Atom F73             has ADP max/min Ratio .....        5.4 prolat
RESPONSE: The crystal structure is of very low quality and shows disorder in some of the C6F5 units. Thus, it is only used to prove the identity of the compound. Bond lengths and angles were not discussed in the manuscript.
;
# Added during the CSD deposition process: Friday 24 August 2018 09:08 PM
# end Validation Reply Form

_audit_creation_date             2018-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H15 Al F45 O4 P'
_chemical_formula_sum            'C63 H15 Al F45 O4 P'
_chemical_formula_weight         1748.70
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.8884(12)
_cell_length_b                   23.4948(12)
_cell_length_c                   22.4273(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.820(2)
_cell_angle_gamma                90
_cell_volume                     12617.6(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.745552
_exptl_absorpt_correction_T_min  0.613747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 354332 reflections, Rint = 0.1440
 (77093 with I > 3sig(I), Rint = 0.0544)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6864
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1120
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            411726
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.169
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20129
_reflns_number_total             24752
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2060
_refine_ls_number_reflns         24752
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0975
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+246.6535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2412
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C190(H19A,H19B), C192(H19F,H19G), C195(H19K,H19L), C197(H19P,H19Q), C199(H19U,
 H19V), C201(H20D,H20E)
2.b Idealised Me refined as rotating group:
 C191(H19C,H19D,H19E), C194(H19H,H19I,H19J), C196(H19M,H19N,H19O), C198(H19R,
 H19S,H19T), C200(H20A,H20B,H20C), C202(H20F,H20G,H20H)
3. The unit cell contains Dichloromethane which has been treated as a diffuse 
 contribution to the overall scattering without specific atom positions by Squeeze/OLEX
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.38511(8) 0.26769(8) 0.72468(9) 0.0155(4) Uani 1 1 d . . . . .
Al1 Al 0.45449(8) 0.38602(8) 0.73193(9) 0.0096(4) Uani 1 1 d . . . . .
F11 F 0.44426(17) 0.42434(18) 0.56979(19) 0.0189(9) Uani 1 1 d . . . . .
F12 F 0.4040(2) 0.3537(2) 0.4766(2) 0.0323(11) Uani 1 1 d . . . . .
F13 F 0.2937(2) 0.3247(2) 0.4428(2) 0.0360(12) Uani 1 1 d . . . . .
F14 F 0.22363(19) 0.3735(2) 0.5031(2) 0.0287(11) Uani 1 1 d . . . . .
F15 F 0.26106(17) 0.44964(19) 0.5908(2) 0.0228(9) Uani 1 1 d . . . . .
F21 F 0.31781(18) 0.54971(18) 0.55986(19) 0.0222(9) Uani 1 1 d . . . . .
F22 F 0.3535(2) 0.63497(19) 0.5011(2) 0.0283(11) Uani 1 1 d . . . . .
F23 F 0.4643(2) 0.6605(2) 0.5288(2) 0.0333(11) Uani 1 1 d . . . . .
F24 F 0.53866(19) 0.59636(19) 0.6149(2) 0.0293(11) Uani 1 1 d . . . . .
F25 F 0.50555(16) 0.50952(18) 0.6695(2) 0.0199(9) Uani 1 1 d . . . . .
F31 F 0.37093(18) 0.59510(18) 0.6866(2) 0.0232(9) Uani 1 1 d . . . . .
F32 F 0.3098(2) 0.6226(2) 0.7598(3) 0.0382(13) Uani 1 1 d . . . . .
F33 F 0.2535(2) 0.5425(3) 0.8067(3) 0.0482(16) Uani 1 1 d . . . . .
F34 F 0.25638(19) 0.4319(2) 0.7707(2) 0.0314(11) Uani 1 1 d . . . . .
F35 F 0.31827(17) 0.40203(18) 0.69578(19) 0.0213(9) Uani 1 1 d . . . . .
F41 F 0.35982(19) 0.3739(2) 0.82154(19) 0.0332(12) Uani 1 1 d . . . . .
F42 F 0.30567(19) 0.3270(3) 0.8936(2) 0.0371(13) Uani 1 1 d . . . . .
F43 F 0.34781(18) 0.3285(2) 1.0187(2) 0.0249(10) Uani 1 1 d . . . . .
F44 F 0.44810(18) 0.3783(2) 1.06966(18) 0.0234(10) Uani 1 1 d . . . . .
F45 F 0.50202(19) 0.4303(2) 0.99895(19) 0.0249(10) Uani 1 1 d . . . . .
F51 F 0.5133(2) 0.31435(19) 0.8771(2) 0.0282(11) Uani 1 1 d . . . . .
F52 F 0.6138(2) 0.2818(2) 0.9413(2) 0.0425(14) Uani 1 1 d . . . . .
F53 F 0.6922(2) 0.3599(3) 0.9966(2) 0.0435(15) Uani 1 1 d . . . . .
F54 F 0.6652(2) 0.4730(3) 0.9864(2) 0.0427(14) Uani 1 1 d . . . . .
F55 F 0.56487(19) 0.50681(19) 0.9270(2) 0.0276(10) Uani 1 1 d . . . . .
F61 F 0.39894(19) 0.50551(18) 0.9170(2) 0.0223(9) Uani 1 1 d . . . . .
F62 F 0.3861(2) 0.61370(19) 0.8901(2) 0.0280(10) Uani 1 1 d . . . . .
F63 F 0.4372(2) 0.66359(18) 0.8103(2) 0.0274(10) Uani 1 1 d . . . . .
F64 F 0.50501(19) 0.60038(18) 0.7596(2) 0.0239(10) Uani 1 1 d . . . . .
F65 F 0.52353(17) 0.49021(18) 0.79113(19) 0.0190(9) Uani 1 1 d . . . . .
F71 F 0.61875(18) 0.42618(19) 0.8077(2) 0.0253(10) Uani 1 1 d . . . . .
F72 F 0.6614(2) 0.5282(2) 0.7963(3) 0.0472(16) Uani 1 1 d . . . . .
F73 F 0.6622(2) 0.5691(2) 0.6833(4) 0.0570(19) Uani 1 1 d . . . . .
F74 F 0.6144(3) 0.5060(2) 0.5793(3) 0.0504(17) Uani 1 1 d . . . . .
F75 F 0.5722(2) 0.40515(19) 0.5886(2) 0.0290(11) Uani 1 1 d . . . . .
F81 F 0.45497(15) 0.32115(17) 0.62350(18) 0.0152(8) Uani 1 1 d . . . . .
F82 F 0.44189(17) 0.24642(18) 0.53424(19) 0.0211(9) Uani 1 1 d . . . . .
F83 F 0.53060(19) 0.1965(2) 0.5079(2) 0.0294(11) Uani 1 1 d . . . . .
F84 F 0.63629(17) 0.22785(18) 0.5718(2) 0.0221(9) Uani 1 1 d . . . . .
F85 F 0.65159(16) 0.30497(18) 0.66126(19) 0.0187(9) Uani 1 1 d . . . . .
F91 F 0.69228(16) 0.35571(17) 0.77040(18) 0.0160(8) Uani 1 1 d . . . . .
F92 F 0.74337(17) 0.28179(19) 0.8557(2) 0.0244(10) Uani 1 1 d . . . . .
F93 F 0.68614(19) 0.19558(19) 0.8914(2) 0.0285(11) Uani 1 1 d . . . . .
F94 F 0.57337(19) 0.18764(18) 0.8408(2) 0.0250(10) Uani 1 1 d . . . . .
F95 F 0.52082(16) 0.25980(17) 0.75493(19) 0.0171(8) Uani 1 1 d . . . . .
O1 O 0.42733(19) 0.4426(2) 0.6850(2) 0.0156(10) Uani 1 1 d . . . . .
O2 O 0.4559(2) 0.3996(2) 0.8079(2) 0.0159(10) Uani 1 1 d . . . . .
O3 O 0.51931(19) 0.3683(2) 0.7252(2) 0.0143(10) Uani 1 1 d . . . . .
O4 O 0.41021(19) 0.3251(2) 0.7153(2) 0.0146(10) Uani 1 1 d . . . . .
C1 C 0.3854(3) 0.4743(3) 0.6457(3) 0.0141(14) Uani 1 1 d . . . . .
C2 C 0.4717(3) 0.4266(3) 0.8638(3) 0.0145(14) Uani 1 1 d . . . . .
C3 C 0.5663(3) 0.3531(3) 0.7084(3) 0.0123(13) Uani 1 1 d . . . . .
C10 C 0.3551(3) 0.4365(3) 0.5885(3) 0.0128(13) Uani 1 1 d . . . . .
C11 C 0.3890(3) 0.4122(3) 0.5554(3) 0.0172(15) Uani 1 1 d . . . . .
C12 C 0.3696(3) 0.3757(3) 0.5066(3) 0.0219(16) Uani 1 1 d . . . . .
C13 C 0.3131(3) 0.3617(3) 0.4889(3) 0.0225(16) Uani 1 1 d . . . . .
C14 C 0.2782(3) 0.3866(3) 0.5196(3) 0.0214(16) Uani 1 1 d . . . . .
C15 C 0.2988(3) 0.4248(3) 0.5668(3) 0.0158(14) Uani 1 1 d . . . . .
C20 C 0.4093(3) 0.5246(3) 0.6164(3) 0.0114(13) Uani 1 1 d . . . . .
C21 C 0.3733(3) 0.5591(3) 0.5724(3) 0.0162(14) Uani 1 1 d . . . . .
C22 C 0.3903(3) 0.6032(3) 0.5415(3) 0.0206(16) Uani 1 1 d . . . . .
C23 C 0.4469(4) 0.6157(3) 0.5563(4) 0.0242(17) Uani 1 1 d . . . . .
C24 C 0.4839(3) 0.5840(3) 0.5998(3) 0.0206(16) Uani 1 1 d . . . . .
C25 C 0.4656(3) 0.5387(3) 0.6289(3) 0.0146(14) Uani 1 1 d . . . . .
C30 C 0.3470(3) 0.4962(3) 0.6848(3) 0.0153(14) Uani 1 1 d . . . . .
C31 C 0.3431(3) 0.5523(3) 0.7035(4) 0.0208(16) Uani 1 1 d . . . . .
C32 C 0.3114(3) 0.5684(4) 0.7433(4) 0.0274(18) Uani 1 1 d . . . . .
C33 C 0.2827(3) 0.5285(4) 0.7664(4) 0.030(2) Uani 1 1 d . . . . .
C34 C 0.2856(3) 0.4715(4) 0.7498(4) 0.0261(17) Uani 1 1 d . . . . .
C35 C 0.3174(3) 0.4572(3) 0.7104(3) 0.0177(15) Uani 1 1 d . . . . .
C40 C 0.4366(3) 0.4021(3) 0.9064(3) 0.0130(13) Uani 1 1 d . . . . .
C41 C 0.3846(3) 0.3762(3) 0.8824(3) 0.0198(16) Uani 1 1 d . . . . .
C42 C 0.3552(3) 0.3523(4) 0.9197(4) 0.0238(17) Uani 1 1 d . . . . .
C43 C 0.3757(3) 0.3527(3) 0.9821(3) 0.0183(15) Uani 1 1 d . . . . .
C44 C 0.4261(3) 0.3784(3) 1.0082(3) 0.0157(14) Uani 1 1 d . . . . .
C45 C 0.4549(3) 0.4033(3) 0.9703(3) 0.0124(13) Uani 1 1 d . . . . .
C50 C 0.5336(3) 0.4133(3) 0.8963(3) 0.0187(15) Uani 1 1 d . . . . .
C51 C 0.5492(3) 0.3551(3) 0.9008(3) 0.0213(16) Uani 1 1 d . . . . .
C52 C 0.6024(3) 0.3374(4) 0.9345(3) 0.0267(18) Uani 1 1 d . . . . .
C53 C 0.6413(3) 0.3764(4) 0.9632(4) 0.031(2) Uani 1 1 d . . . . .
C54 C 0.6280(3) 0.4336(4) 0.9586(3) 0.0283(19) Uani 1 1 d . . . . .
C55 C 0.5748(3) 0.4503(3) 0.9256(3) 0.0219(16) Uani 1 1 d . . . . .
C60 C 0.4606(3) 0.4916(3) 0.8530(3) 0.0120(13) Uani 1 1 d . . . . .
C61 C 0.4269(3) 0.5257(3) 0.8775(3) 0.0174(15) Uani 1 1 d . . . . .
C62 C 0.4190(3) 0.5833(3) 0.8641(3) 0.0196(15) Uani 1 1 d . . . . .
C63 C 0.4444(3) 0.6076(3) 0.8234(3) 0.0191(15) Uani 1 1 d . . . . .
C64 C 0.4791(3) 0.5764(3) 0.7982(3) 0.0170(15) Uani 1 1 d . . . . .
C65 C 0.4865(3) 0.5186(3) 0.8136(3) 0.0145(14) Uani 1 1 d . . . . .
C70 C 0.5964(3) 0.4091(3) 0.6995(4) 0.0158(14) Uani 1 1 d . . . . .
C71 C 0.6176(3) 0.4442(3) 0.7501(4) 0.0213(16) Uani 1 1 d . . . . .
C72 C 0.6401(3) 0.4970(3) 0.7453(5) 0.032(2) Uani 1 1 d . . . . .
C73 C 0.6397(4) 0.5175(3) 0.6884(5) 0.037(2) Uani 1 1 d . . . . .
C74 C 0.6170(4) 0.4856(3) 0.6361(5) 0.031(2) Uani 1 1 d . . . . .
C75 C 0.5949(3) 0.4321(3) 0.6418(4) 0.0222(16) Uani 1 1 d . . . . .
C80 C 0.5547(3) 0.3150(3) 0.6498(3) 0.0122(13) Uani 1 1 d . . . . .
C81 C 0.5023(3) 0.2991(3) 0.6142(3) 0.0129(13) Uani 1 1 d . . . . .
C82 C 0.4940(3) 0.2602(3) 0.5675(3) 0.0131(13) Uani 1 1 d . . . . .
C83 C 0.5392(3) 0.2348(3) 0.5530(3) 0.0166(15) Uani 1 1 d . . . . .
C84 C 0.5917(3) 0.2506(3) 0.5850(3) 0.0144(14) Uani 1 1 d . . . . .
C85 C 0.5988(3) 0.2898(3) 0.6318(3) 0.0134(13) Uani 1 1 d . . . . .
C90 C 0.6024(3) 0.3141(3) 0.7600(3) 0.0101(13) Uani 1 1 d . . . . .
C91 C 0.6603(3) 0.3156(3) 0.7867(3) 0.0136(14) Uani 1 1 d . . . . .
C92 C 0.6877(3) 0.2765(3) 0.8303(3) 0.0167(14) Uani 1 1 d . . . . .
C93 C 0.6597(3) 0.2328(3) 0.8482(3) 0.0187(15) Uani 1 1 d . . . . .
C94 C 0.6024(3) 0.2290(3) 0.8232(3) 0.0183(15) Uani 1 1 d . . . . .
C95 C 0.5758(3) 0.2685(3) 0.7795(3) 0.0140(14) Uani 1 1 d . . . . .
C190 C 0.4044(3) 0.2140(3) 0.6763(4) 0.0211(16) Uani 1 1 d . . . . .
H19A H 0.392499 0.226601 0.632559 0.025 Uiso 1 1 calc R . . . .
H19B H 0.445502 0.209793 0.688347 0.025 Uiso 1 1 calc R . . . .
C191 C 0.3775(3) 0.1554(3) 0.6819(4) 0.0249(17) Uani 1 1 d . . . . .
H19C H 0.392259 0.126810 0.658810 0.037 Uiso 1 1 calc GR . . . .
H19D H 0.336871 0.158130 0.664812 0.037 Uiso 1 1 calc GR . . . .
H19E H 0.386240 0.144370 0.725633 0.037 Uiso 1 1 calc GR . . . .
C192 C 0.4108(3) 0.2457(4) 0.8055(4) 0.0266(18) Uani 1 1 d . . . . .
H19F H 0.443858 0.221163 0.809426 0.032 Uiso 1 1 calc R . . . .
H19G H 0.423489 0.280163 0.830870 0.032 Uiso 1 1 calc R . . . .
C194 C 0.3706(4) 0.2146(4) 0.8327(4) 0.036(2) Uani 1 1 d . . . . .
H19H H 0.359050 0.179172 0.809642 0.054 Uiso 1 1 calc GR . . . .
H19I H 0.337753 0.238460 0.829976 0.054 Uiso 1 1 calc GR . . . .
H19J H 0.388728 0.205671 0.876214 0.054 Uiso 1 1 calc GR . . . .
C195 C 0.3109(3) 0.2713(3) 0.7026(4) 0.0223(16) Uani 1 1 d . . . . .
H19K H 0.295823 0.236145 0.716395 0.027 Uiso 1 1 calc R . . . .
H19L H 0.298989 0.303878 0.723893 0.027 Uiso 1 1 calc R . . . .
C196 C 0.2861(4) 0.2780(4) 0.6325(4) 0.032(2) Uani 1 1 d . . . . .
H19M H 0.294891 0.244156 0.611292 0.048 Uiso 1 1 calc GR . . . .
H19N H 0.302174 0.311718 0.618161 0.048 Uiso 1 1 calc GR . . . .
H19O H 0.245524 0.282338 0.623068 0.048 Uiso 1 1 calc GR . . . .
P2 P 0.12356(7) 0.73105(7) 0.31240(9) 0.0139(4) Uani 1 1 d . . . . .
Al2 Al 0.05233(8) 0.61409(8) 0.26305(9) 0.0079(4) Uani 1 1 d . . . . .
F101 F 0.05521(16) 0.68468(17) 0.15805(18) 0.0158(8) Uani 1 1 d . . . . .
F102 F 0.07059(19) 0.74794(18) 0.0682(2) 0.0240(10) Uani 1 1 d . . . . .
F103 F -0.0172(2) 0.7862(2) -0.0243(2) 0.0307(11) Uani 1 1 d . . . . .
F104 F -0.1231(2) 0.7548(2) -0.0248(2) 0.0298(11) Uani 1 1 d . . . . .
F105 F -0.13988(17) 0.68825(18) 0.06480(19) 0.0216(9) Uani 1 1 d . . . . .
F111 F -0.01321(15) 0.74805(16) 0.23336(18) 0.0139(8) Uani 1 1 d . . . . .
F112 F -0.06801(19) 0.82826(18) 0.2745(2) 0.0253(10) Uani 1 1 d . . . . .
F113 F -0.1802(2) 0.8192(2) 0.2594(2) 0.0341(12) Uani 1 1 d . . . . .
F114 F -0.23528(18) 0.7263(2) 0.2020(2) 0.0320(11) Uani 1 1 d . . . . .
F115 F -0.18282(17) 0.64566(19) 0.1581(2) 0.0242(10) Uani 1 1 d . . . . .
F121 F -0.10538(17) 0.58089(18) 0.24331(19) 0.0204(9) Uani 1 1 d . . . . .
F122 F -0.1440(2) 0.4761(2) 0.2182(3) 0.0420(14) Uani 1 1 d . . . . .
F123 F -0.1523(2) 0.4291(2) 0.1045(3) 0.0551(18) Uani 1 1 d . . . . .
F124 F -0.1158(3) 0.4900(2) 0.0193(3) 0.0506(16) Uani 1 1 d . . . . .
F125 F -0.0719(2) 0.59114(19) 0.0450(2) 0.0286(11) Uani 1 1 d . . . . .
F131 F 0.24202(15) 0.54547(17) 0.19574(18) 0.0143(8) Uani 1 1 d . . . . .
F132 F 0.26872(17) 0.5984(2) 0.10464(19) 0.0219(9) Uani 1 1 d . . . . .
F133 F 0.18897(19) 0.64719(19) 0.01019(19) 0.0239(10) Uani 1 1 d . . . . .
F134 F 0.07937(17) 0.63699(18) 0.00844(18) 0.0199(9) Uani 1 1 d . . . . .
F135 F 0.05043(16) 0.58215(16) 0.09771(18) 0.0141(8) Uani 1 1 d . . . . .
F141 F 0.1328(2) 0.43024(18) 0.2803(2) 0.0261(10) Uani 1 1 d . . . . .
F142 F 0.2066(2) 0.4156(2) 0.3870(2) 0.0388(13) Uani 1 1 d . . . . .
F143 F 0.2799(2) 0.4997(2) 0.4389(2) 0.0369(12) Uani 1 1 d . . . . .
F144 F 0.27891(18) 0.5994(2) 0.3760(2) 0.0261(10) Uani 1 1 d . . . . .
F145 F 0.20381(17) 0.61565(16) 0.26782(18) 0.0159(8) Uani 1 1 d . . . . .
F151 F 0.00227(17) 0.49974(18) 0.1760(2) 0.0230(10) Uani 1 1 d . . . . .
F152 F -0.03705(19) 0.40564(19) 0.1158(2) 0.0294(11) Uani 1 1 d . . . . .
F153 F 0.0313(2) 0.33360(19) 0.0754(2) 0.0347(12) Uani 1 1 d . . . . .
F154 F 0.1418(2) 0.3572(2) 0.0997(3) 0.0372(12) Uani 1 1 d . . . . .
F155 F 0.18389(18) 0.44985(18) 0.1655(2) 0.0251(10) Uani 1 1 d . . . . .
F161 F -0.00812(18) 0.67378(17) 0.35801(19) 0.0198(9) Uani 1 1 d . . . . .
F162 F -0.1113(2) 0.70821(19) 0.3508(2) 0.0262(10) Uani 1 1 d . . . . .
F163 F -0.19117(19) 0.6317(2) 0.3593(2) 0.0339(12) Uani 1 1 d . . . . .
F164 F -0.16279(19) 0.5201(2) 0.3831(2) 0.0300(11) Uani 1 1 d . . . . .
F165 F -0.05951(19) 0.48622(18) 0.3995(2) 0.0256(10) Uani 1 1 d . . . . .
F171 F 0.10137(18) 0.48354(17) 0.48229(18) 0.0204(9) Uani 1 1 d . . . . .
F172 F 0.10722(19) 0.37292(18) 0.4692(2) 0.0259(10) Uani 1 1 d . . . . .
F173 F 0.0500(2) 0.32036(18) 0.3635(2) 0.0319(11) Uani 1 1 d . . . . .
F174 F -0.0170(2) 0.38263(19) 0.2695(2) 0.0298(11) Uani 1 1 d . . . . .
F175 F -0.02454(18) 0.49466(19) 0.28136(19) 0.0234(9) Uani 1 1 d . . . . .
F181 F 0.00418(18) 0.58931(19) 0.49768(19) 0.0219(9) Uani 1 1 d . . . . .
F182 F 0.07408(19) 0.63415(19) 0.59641(19) 0.0239(10) Uani 1 1 d . . . . .
F183 F 0.1828(2) 0.6531(2) 0.5992(2) 0.0342(12) Uani 1 1 d . . . . .
F184 F 0.2185(2) 0.6268(2) 0.4977(2) 0.0388(13) Uani 1 1 d . . . . .
F185 F 0.14981(18) 0.5822(2) 0.3981(2) 0.0286(11) Uani 1 1 d . . . . .
O5 O -0.01154(19) 0.6366(2) 0.2174(2) 0.0129(10) Uani 1 1 d . . . . .
O6 O 0.08340(19) 0.5716(2) 0.2201(2) 0.0124(9) Uani 1 1 d . . . . .
O7 O 0.0468(2) 0.5819(2) 0.3293(2) 0.0176(11) Uani 1 1 d . . . . .
O8 O 0.0961(2) 0.6741(2) 0.2915(2) 0.0156(10) Uani 1 1 d . . . . .
C5 C -0.0571(3) 0.6495(3) 0.1698(3) 0.0127(13) Uani 1 1 d . . . . .
C6 C 0.1220(3) 0.5360(3) 0.2055(3) 0.0121(13) Uani 1 1 d . . . . .
C7 C 0.0330(3) 0.5611(3) 0.3805(3) 0.0126(13) Uani 1 1 d . . . . .
C100 C 0.0092(3) 0.7002(3) 0.1144(3) 0.0171(15) Uani 1 1 d . . . . .
C101 C 0.0183(3) 0.7336(3) 0.0677(3) 0.0185(15) Uani 1 1 d . . . . .
C102 C -0.0263(4) 0.7532(3) 0.0212(3) 0.0214(16) Uani 1 1 d . . . . .
C103 C -0.0795(3) 0.7372(3) 0.0207(3) 0.0233(17) Uani 1 1 d . . . . .
C104 C -0.0877(3) 0.7041(3) 0.0677(3) 0.0183(15) Uani 1 1 d . . . . .
C105 C -0.0437(3) 0.6837(3) 0.1167(3) 0.0131(13) Uani 1 1 d . . . . .
C110 C -0.0944(3) 0.6914(3) 0.1948(3) 0.0126(13) Uani 1 1 d . . . . .
C111 C -0.0681(3) 0.7396(3) 0.2257(3) 0.0120(13) Uani 1 1 d . . . . .
C112 C -0.0963(3) 0.7828(3) 0.2468(3) 0.0163(14) Uani 1 1 d . . . . .
C113 C -0.1528(3) 0.7787(3) 0.2382(4) 0.0223(16) Uani 1 1 d . . . . .
C114 C -0.1803(3) 0.7319(3) 0.2089(3) 0.0211(16) Uani 1 1 d . . . . .
C115 C -0.1515(3) 0.6889(3) 0.1874(3) 0.0159(14) Uani 1 1 d . . . . .
C120 C -0.0868(3) 0.5920(3) 0.1467(3) 0.0163(14) Uani 1 1 d . . . . .
C121 C -0.1059(3) 0.5594(3) 0.1873(4) 0.0214(16) Uani 1 1 d . . . . .
C122 C -0.1272(3) 0.5048(3) 0.1755(4) 0.0289(19) Uani 1 1 d . . . . .
C123 C -0.1314(4) 0.4815(3) 0.1187(5) 0.038(2) Uani 1 1 d . . . . .
C124 C -0.1127(4) 0.5125(4) 0.0754(4) 0.035(2) Uani 1 1 d . . . . .
C125 C -0.0902(3) 0.5661(3) 0.0901(4) 0.0221(16) Uani 1 1 d . . . . .
C130 C 0.1446(3) 0.5658(3) 0.1545(3) 0.0105(13) Uani 1 1 d . . . . .
C131 C 0.2002(3) 0.5691(3) 0.1522(3) 0.0109(13) Uani 1 1 d . . . . .
C132 C 0.2154(3) 0.5960(3) 0.1044(3) 0.0149(14) Uani 1 1 d . . . . .
C133 C 0.1750(3) 0.6206(3) 0.0571(3) 0.0164(14) Uani 1 1 d . . . . .
C134 C 0.1200(3) 0.6160(3) 0.0564(3) 0.0168(14) Uani 1 1 d . . . . .
C135 C 0.1056(3) 0.5885(3) 0.1041(3) 0.0109(13) Uani 1 1 d . . . . .
C140 C 0.1671(3) 0.5230(3) 0.2666(3) 0.0115(13) Uani 1 1 d . . . . .
C141 C 0.1685(3) 0.4731(3) 0.3000(3) 0.0182(15) Uani 1 1 d . . . . .
C142 C 0.2067(3) 0.4649(3) 0.3573(3) 0.0219(16) Uani 1 1 d . . . . .
C143 C 0.2437(3) 0.5070(3) 0.3830(3) 0.0209(16) Uani 1 1 d . . . . .
C144 C 0.2436(3) 0.5577(3) 0.3513(3) 0.0192(15) Uani 1 1 d . . . . .
C145 C 0.2052(3) 0.5646(3) 0.2957(3) 0.0121(13) Uani 1 1 d . . . . .
C150 C 0.0953(3) 0.4811(3) 0.1720(3) 0.0119(13) Uani 1 1 d . . . . .
C151 C 0.0395(3) 0.4668(3) 0.1580(3) 0.0139(14) Uani 1 1 d . . . . .
C152 C 0.0174(3) 0.4178(3) 0.1251(3) 0.0193(15) Uani 1 1 d . . . . .
C153 C 0.0511(3) 0.3817(3) 0.1053(3) 0.0217(16) Uani 1 1 d . . . . .
C154 C 0.1078(3) 0.3929(3) 0.1181(3) 0.0186(15) Uani 1 1 d . . . . .
C155 C 0.1281(3) 0.4410(3) 0.1513(3) 0.0168(14) Uani 1 1 d . . . . .
C160 C -0.0288(3) 0.5775(3) 0.3763(3) 0.0143(14) Uani 1 1 d . . . . .
C161 C -0.0450(3) 0.6339(3) 0.3643(3) 0.0147(14) Uani 1 1 d . . . . .
C162 C -0.0983(3) 0.6527(3) 0.3606(3) 0.0181(15) Uani 1 1 d . . . . .
C163 C -0.1387(3) 0.6142(3) 0.3657(3) 0.0201(16) Uani 1 1 d . . . . .
C164 C -0.1243(3) 0.5589(3) 0.3770(4) 0.0211(16) Uani 1 1 d . . . . .
C165 C -0.0705(3) 0.5414(3) 0.3836(3) 0.0185(15) Uani 1 1 d . . . . .
C170 C 0.0406(3) 0.4961(3) 0.3803(3) 0.0141(14) Uani 1 1 d . . . . .
C171 C 0.0727(3) 0.4622(3) 0.4277(3) 0.0138(14) Uani 1 1 d . . . . .
C172 C 0.0766(3) 0.4039(3) 0.4219(4) 0.0185(15) Uani 1 1 d . . . . .
C173 C 0.0476(3) 0.3772(3) 0.3689(4) 0.0203(16) Uani 1 1 d . . . . .
C174 C 0.0141(3) 0.4090(3) 0.3207(3) 0.0207(16) Uani 1 1 d . . . . .
C175 C 0.0112(3) 0.4668(3) 0.3276(3) 0.0160(14) Uani 1 1 d . . . . .
C180 C 0.0720(3) 0.5878(3) 0.4399(3) 0.0140(14) Uani 1 1 d . . . . .
C181 C 0.0551(3) 0.5994(3) 0.4936(3) 0.0145(14) Uani 1 1 d . . . . .
C182 C 0.0925(3) 0.6226(3) 0.5461(3) 0.0171(15) Uani 1 1 d . . . . .
C183 C 0.1477(3) 0.6317(3) 0.5485(4) 0.0248(17) Uani 1 1 d . . . . .
C184 C 0.1648(3) 0.6186(3) 0.4965(4) 0.0230(16) Uani 1 1 d . . . . .
C185 C 0.1282(3) 0.5969(3) 0.4445(3) 0.0188(15) Uani 1 1 d . . . . .
C197 C 0.1932(3) 0.7208(3) 0.3606(4) 0.0217(16) Uani 1 1 d . . . . .
H19P H 0.191658 0.697267 0.396684 0.026 Uiso 1 1 calc R . . . .
H19Q H 0.214754 0.699331 0.336862 0.026 Uiso 1 1 calc R . . . .
C198 C 0.2243(4) 0.7757(4) 0.3841(5) 0.040(2) Uani 1 1 d . . . . .
H19R H 0.234213 0.794975 0.349807 0.059 Uiso 1 1 calc GR . . . .
H19S H 0.258296 0.766880 0.416795 0.059 Uiso 1 1 calc GR . . . .
H19T H 0.200250 0.800609 0.400704 0.059 Uiso 1 1 calc GR . . . .
C199 C 0.0865(3) 0.7715(3) 0.3562(3) 0.0177(15) Uani 1 1 d . . . . .
H19U H 0.099484 0.811464 0.358320 0.021 Uiso 1 1 calc R . . . .
H19V H 0.046264 0.771296 0.333731 0.021 Uiso 1 1 calc R . . . .
C200 C 0.0931(3) 0.7500(4) 0.4226(4) 0.0265(18) Uani 1 1 d . . . . .
H20A H 0.083319 0.709490 0.421473 0.040 Uiso 1 1 calc GR . . . .
H20B H 0.068341 0.771590 0.441514 0.040 Uiso 1 1 calc GR . . . .
H20C H 0.131917 0.755050 0.447189 0.040 Uiso 1 1 calc GR . . . .
C201 C 0.1270(3) 0.7741(3) 0.2469(4) 0.0242(17) Uani 1 1 d . . . . .
H20D H 0.089091 0.776943 0.218000 0.029 Uiso 1 1 calc R . . . .
H20E H 0.139024 0.813004 0.261638 0.029 Uiso 1 1 calc R . . . .
C202 C 0.1672(4) 0.7505(4) 0.2116(4) 0.032(2) Uani 1 1 d . . . . .
H20F H 0.167383 0.775764 0.176938 0.048 Uiso 1 1 calc GR . . . .
H20G H 0.154884 0.712411 0.195715 0.048 Uiso 1 1 calc GR . . . .
H20H H 0.204962 0.748128 0.239724 0.048 Uiso 1 1 calc GR . . . .


_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
P1 O4 1.525(5) . ?
P1 C190 1.812(7) . ?
P1 C192 1.824(8) . ?
P1 C195 1.780(8) . ?
Al1 O1 1.717(5) . ?
Al1 O2 1.724(5) . ?
Al1 O3 1.712(5) . ?
Al1 O4 1.783(5) . ?
F11 C11 1.353(8) . ?
F12 C12 1.330(9) . ?
F13 C13 1.335(9) . ?
F14 C14 1.343(9) . ?
F15 C15 1.338(8) . ?
F21 C21 1.350(8) . ?
F22 C22 1.330(8) . ?
F23 C23 1.350(8) . ?
F24 C24 1.343(9) . ?
F25 C25 1.340(8) . ?
F31 C31 1.334(9) . ?
F32 C32 1.329(9) . ?
F33 C33 1.345(9) . ?
F34 C34 1.342(9) . ?
F35 C35 1.339(9) . ?
F41 C41 1.337(8) . ?
F42 C42 1.350(9) . ?
F43 C43 1.338(8) . ?
F44 C44 1.336(8) . ?
F45 C45 1.334(8) . ?
F51 C51 1.318(10) . ?
F52 C52 1.336(10) . ?
F53 C53 1.341(9) . ?
F54 C54 1.336(10) . ?
F55 C55 1.352(9) . ?
F61 C61 1.352(8) . ?
F62 C62 1.334(8) . ?
F63 C63 1.349(8) . ?
F64 C64 1.337(8) . ?
F65 C65 1.343(8) . ?
F71 C71 1.352(9) . ?
F72 C72 1.340(10) . ?
F73 C73 1.353(9) . ?
F74 C74 1.346(11) . ?
F75 C75 1.334(10) . ?
F81 C81 1.353(8) . ?
F82 C82 1.348(8) . ?
F83 C83 1.328(8) . ?
F84 C84 1.336(8) . ?
F85 C85 1.347(8) . ?
F91 C91 1.347(8) . ?
F92 C92 1.352(8) . ?
F93 C93 1.338(8) . ?
F94 C94 1.334(8) . ?
F95 C95 1.344(8) . ?
O1 C1 1.385(8) . ?
O2 C2 1.365(8) . ?
O3 C3 1.370(8) . ?
C1 C10 1.572(10) . ?
C1 C20 1.549(9) . ?
C1 C30 1.551(9) . ?
C2 C40 1.569(9) . ?
C2 C50 1.545(10) . ?
C2 C60 1.559(9) . ?
C3 C70 1.553(9) . ?
C3 C80 1.552(9) . ?
C3 C90 1.555(9) . ?
C10 C11 1.389(10) . ?
C10 C15 1.381(10) . ?
C11 C12 1.372(10) . ?
C12 C13 1.391(11) . ?
C13 C14 1.377(11) . ?
C14 C15 1.375(10) . ?
C20 C21 1.396(9) . ?
C20 C25 1.392(10) . ?
C21 C22 1.375(10) . ?
C22 C23 1.387(11) . ?
C23 C24 1.366(11) . ?
C24 C25 1.389(10) . ?
C30 C31 1.394(10) . ?
C30 C35 1.396(10) . ?
C31 C32 1.395(11) . ?
C32 C33 1.363(13) . ?
C33 C34 1.397(12) . ?
C34 C35 1.377(10) . ?
C40 C41 1.398(10) . ?
C40 C45 1.381(9) . ?
C41 C42 1.374(11) . ?
C42 C43 1.351(11) . ?
C43 C44 1.371(11) . ?
C44 C45 1.384(9) . ?
C50 C51 1.418(11) . ?
C50 C55 1.369(11) . ?
C51 C52 1.398(10) . ?
C52 C53 1.363(13) . ?
C53 C54 1.380(13) . ?
C54 C55 1.386(11) . ?
C60 C61 1.379(10) . ?
C60 C65 1.381(10) . ?
C61 C62 1.388(10) . ?
C62 C63 1.371(11) . ?
C63 C64 1.366(11) . ?
C64 C65 1.400(10) . ?
C70 C71 1.385(11) . ?
C70 C75 1.393(11) . ?
C71 C72 1.378(11) . ?
C72 C73 1.362(14) . ?
C73 C74 1.376(14) . ?
C74 C75 1.391(10) . ?
C80 C81 1.382(10) . ?
C80 C85 1.400(9) . ?
C81 C82 1.362(9) . ?
C82 C83 1.389(10) . ?
C83 C84 1.359(10) . ?
C84 C85 1.371(10) . ?
C90 C91 1.402(9) . ?
C90 C95 1.391(9) . ?
C91 C92 1.379(10) . ?
C92 C93 1.363(10) . ?
C93 C94 1.384(11) . ?
C94 C95 1.381(10) . ?
C190 H19A 0.9900 . ?
C190 H19B 0.9900 . ?
C190 C191 1.549(10) . ?
C191 H19C 0.9800 . ?
C191 H19D 0.9800 . ?
C191 H19E 0.9800 . ?
C192 H19F 0.9900 . ?
C192 H19G 0.9900 . ?
C192 C194 1.496(12) . ?
C194 H19H 0.9800 . ?
C194 H19I 0.9800 . ?
C194 H19J 0.9800 . ?
C195 H19K 0.9900 . ?
C195 H19L 0.9900 . ?
C195 C196 1.533(11) . ?
C196 H19M 0.9800 . ?
C196 H19N 0.9800 . ?
C196 H19O 0.9800 . ?
P2 O8 1.518(5) . ?
P2 C197 1.792(8) . ?
P2 C199 1.793(7) . ?
P2 C201 1.804(8) . ?
Al2 O5 1.723(5) . ?
Al2 O6 1.711(5) . ?
Al2 O7 1.706(5) . ?
Al2 O8 1.789(5) . ?
F101 C100 1.339(8) . ?
F102 C101 1.342(9) . ?
F103 C102 1.348(8) . ?
F104 C103 1.336(9) . ?
F105 C104 1.335(8) . ?
F111 C111 1.345(8) . ?
F112 C112 1.337(8) . ?
F113 C113 1.330(8) . ?
F114 C114 1.341(8) . ?
F115 C115 1.339(8) . ?
F121 C121 1.350(9) . ?
F122 C122 1.327(10) . ?
F123 C123 1.342(9) . ?
F124 C124 1.347(10) . ?
F125 C125 1.353(9) . ?
F131 C131 1.338(7) . ?
F132 C132 1.328(8) . ?
F133 C133 1.347(8) . ?
F134 C134 1.353(8) . ?
F135 C135 1.351(8) . ?
F141 C141 1.335(8) . ?
F142 C142 1.335(9) . ?
F143 C143 1.340(8) . ?
F144 C144 1.331(8) . ?
F145 C145 1.348(8) . ?
F151 C151 1.351(8) . ?
F152 C152 1.344(9) . ?
F153 C153 1.336(8) . ?
F154 C154 1.333(8) . ?
F155 C155 1.353(8) . ?
F161 C161 1.345(8) . ?
F162 C162 1.347(8) . ?
F163 C163 1.340(8) . ?
F164 C164 1.354(8) . ?
F165 C165 1.353(8) . ?
F171 C171 1.336(8) . ?
F172 C172 1.338(8) . ?
F173 C173 1.345(8) . ?
F174 C174 1.348(9) . ?
F175 C175 1.340(8) . ?
F181 C181 1.316(8) . ?
F182 C182 1.357(8) . ?
F183 C183 1.329(9) . ?
F184 C184 1.345(9) . ?
F185 C185 1.339(8) . ?
O5 C5 1.363(8) . ?
O6 C6 1.378(8) . ?
O7 C7 1.375(8) . ?
C5 C105 1.547(9) . ?
C5 C110 1.559(9) . ?
C5 C120 1.559(9) . ?
C6 C130 1.571(9) . ?
C6 C140 1.546(9) . ?
C6 C150 1.549(9) . ?
C7 C160 1.564(9) . ?
C7 C170 1.538(9) . ?
C7 C180 1.550(9) . ?
C100 C101 1.376(10) . ?
C100 C105 1.386(10) . ?
C101 C102 1.378(11) . ?
C102 C103 1.374(12) . ?
C103 C104 1.370(11) . ?
C104 C105 1.407(10) . ?
C110 C111 1.395(9) . ?
C110 C115 1.386(10) . ?
C111 C112 1.387(10) . ?
C112 C113 1.369(11) . ?
C113 C114 1.366(11) . ?
C114 C115 1.397(10) . ?
C120 C121 1.370(11) . ?
C120 C125 1.389(10) . ?
C121 C122 1.386(10) . ?
C122 C123 1.364(14) . ?
C123 C124 1.391(14) . ?
C124 C125 1.381(11) . ?
C130 C131 1.401(9) . ?
C130 C135 1.381(9) . ?
C131 C132 1.382(9) . ?
C132 C133 1.374(10) . ?
C133 C134 1.371(10) . ?
C134 C135 1.377(9) . ?
C140 C141 1.388(10) . ?
C140 C145 1.393(9) . ?
C141 C142 1.388(10) . ?
C142 C143 1.368(11) . ?
C143 C144 1.386(11) . ?
C144 C145 1.361(10) . ?
C150 C151 1.379(10) . ?
C150 C155 1.405(9) . ?
C151 C152 1.397(10) . ?
C152 C153 1.351(11) . ?
C153 C154 1.387(11) . ?
C154 C155 1.372(10) . ?
C160 C161 1.390(10) . ?
C160 C165 1.385(10) . ?
C161 C162 1.380(10) . ?
C162 C163 1.378(11) . ?
C163 C164 1.355(11) . ?
C164 C165 1.369(10) . ?
C170 C171 1.393(10) . ?
C170 C175 1.390(10) . ?
C171 C172 1.382(10) . ?
C172 C173 1.363(11) . ?
C173 C174 1.389(11) . ?
C174 C175 1.371(10) . ?
C180 C181 1.406(9) . ?
C180 C185 1.391(10) . ?
C181 C182 1.398(10) . ?
C182 C183 1.375(11) . ?
C183 C184 1.381(11) . ?
C184 C185 1.368(11) . ?
C197 H19P 0.9900 . ?
C197 H19Q 0.9900 . ?
C197 C198 1.521(11) . ?
C198 H19R 0.9800 . ?
C198 H19S 0.9800 . ?
C198 H19T 0.9800 . ?
C199 H19U 0.9900 . ?
C199 H19V 0.9900 . ?
C199 C200 1.539(11) . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C201 H20D 0.9900 . ?
C201 H20E 0.9900 . ?
C201 C202 1.540(11) . ?
C202 H20F 0.9800 . ?
C202 H20G 0.9800 . ?
C202 H20H 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
O4 P1 C190 110.4(3) . . ?
O4 P1 C192 110.0(3) . . ?
O4 P1 C195 110.7(3) . . ?
C190 P1 C192 108.7(4) . . ?
C195 P1 C190 106.9(4) . . ?
C195 P1 C192 110.2(4) . . ?
O1 Al1 O2 111.2(3) . . ?
O1 Al1 O4 112.1(2) . . ?
O2 Al1 O4 101.6(2) . . ?
O3 Al1 O1 110.9(2) . . ?
O3 Al1 O2 111.5(3) . . ?
O3 Al1 O4 109.2(2) . . ?
C1 O1 Al1 155.3(5) . . ?
C2 O2 Al1 156.5(5) . . ?
C3 O3 Al1 169.5(5) . . ?
P1 O4 Al1 159.1(3) . . ?
O1 C1 C10 109.0(5) . . ?
O1 C1 C20 111.7(5) . . ?
O1 C1 C30 107.0(5) . . ?
C20 C1 C10 103.9(5) . . ?
C20 C1 C30 110.7(5) . . ?
C30 C1 C10 114.6(6) . . ?
O2 C2 C40 108.6(6) . . ?
O2 C2 C50 109.8(6) . . ?
O2 C2 C60 108.6(5) . . ?
C50 C2 C40 106.8(5) . . ?
C50 C2 C60 112.5(6) . . ?
C60 C2 C40 110.5(5) . . ?
O3 C3 C70 107.0(5) . . ?
O3 C3 C80 114.0(6) . . ?
O3 C3 C90 108.1(5) . . ?
C70 C3 C90 113.2(6) . . ?
C80 C3 C70 111.5(5) . . ?
C80 C3 C90 103.1(5) . . ?
C11 C10 C1 116.2(6) . . ?
C15 C10 C1 127.9(6) . . ?
C15 C10 C11 115.9(6) . . ?
F11 C11 C10 120.8(6) . . ?
F11 C11 C12 115.9(6) . . ?
C12 C11 C10 123.3(7) . . ?
F12 C12 C11 120.7(7) . . ?
F12 C12 C13 120.2(7) . . ?
C11 C12 C13 119.0(7) . . ?
F13 C13 C12 119.9(7) . . ?
F13 C13 C14 121.2(7) . . ?
C14 C13 C12 118.9(7) . . ?
F14 C14 C13 119.6(7) . . ?
F14 C14 C15 119.9(7) . . ?
C15 C14 C13 120.5(7) . . ?
F15 C15 C10 121.9(6) . . ?
F15 C15 C14 116.1(6) . . ?
C14 C15 C10 122.1(7) . . ?
C21 C20 C1 119.8(6) . . ?
C25 C20 C1 125.3(6) . . ?
C25 C20 C21 114.9(6) . . ?
F21 C21 C20 118.4(6) . . ?
F21 C21 C22 117.2(6) . . ?
C22 C21 C20 124.5(7) . . ?
F22 C22 C21 121.1(7) . . ?
F22 C22 C23 120.6(7) . . ?
C21 C22 C23 118.2(7) . . ?
F23 C23 C22 119.2(7) . . ?
F23 C23 C24 120.9(7) . . ?
C24 C23 C22 119.8(7) . . ?
F24 C24 C23 120.2(6) . . ?
F24 C24 C25 119.1(7) . . ?
C23 C24 C25 120.7(7) . . ?
F25 C25 C20 122.4(6) . . ?
F25 C25 C24 115.7(6) . . ?
C24 C25 C20 121.9(7) . . ?
C31 C30 C1 126.1(7) . . ?
C31 C30 C35 114.1(7) . . ?
C35 C30 C1 119.4(6) . . ?
F31 C31 C30 122.9(7) . . ?
F31 C31 C32 113.9(7) . . ?
C30 C31 C32 123.1(7) . . ?
F32 C32 C31 120.1(8) . . ?
F32 C32 C33 119.6(7) . . ?
C33 C32 C31 120.3(8) . . ?
F33 C33 C32 121.5(8) . . ?
F33 C33 C34 119.3(8) . . ?
C32 C33 C34 119.1(7) . . ?
F34 C34 C33 120.0(7) . . ?
F34 C34 C35 120.9(8) . . ?
C35 C34 C33 119.1(8) . . ?
F35 C35 C30 119.2(6) . . ?
F35 C35 C34 116.5(7) . . ?
C34 C35 C30 124.3(7) . . ?
C41 C40 C2 122.5(6) . . ?
C45 C40 C2 122.9(6) . . ?
C45 C40 C41 114.6(6) . . ?
F41 C41 C40 122.1(7) . . ?
F41 C41 C42 115.6(7) . . ?
C42 C41 C40 122.4(7) . . ?
F42 C42 C41 119.4(7) . . ?
F42 C42 C43 119.6(7) . . ?
C43 C42 C41 120.9(7) . . ?
F43 C43 C42 121.3(7) . . ?
F43 C43 C44 119.4(6) . . ?
C42 C43 C44 119.3(7) . . ?
F44 C44 C43 120.7(6) . . ?
F44 C44 C45 120.0(6) . . ?
C43 C44 C45 119.3(6) . . ?
F45 C45 C40 120.5(6) . . ?
F45 C45 C44 116.0(6) . . ?
C40 C45 C44 123.4(6) . . ?
C51 C50 C2 116.6(7) . . ?
C55 C50 C2 128.2(7) . . ?
C55 C50 C51 115.1(7) . . ?
F51 C51 C50 122.0(6) . . ?
F51 C51 C52 116.0(7) . . ?
C52 C51 C50 121.8(8) . . ?
F52 C52 C51 119.6(8) . . ?
F52 C52 C53 120.2(7) . . ?
C53 C52 C51 120.1(8) . . ?
F53 C53 C52 120.7(8) . . ?
F53 C53 C54 119.7(9) . . ?
C52 C53 C54 119.7(7) . . ?
F54 C54 C53 121.2(7) . . ?
F54 C54 C55 119.4(8) . . ?
C53 C54 C55 119.4(8) . . ?
F55 C55 C50 121.1(7) . . ?
F55 C55 C54 114.8(7) . . ?
C50 C55 C54 124.0(8) . . ?
C61 C60 C2 127.5(6) . . ?
C61 C60 C65 115.4(6) . . ?
C65 C60 C2 117.1(6) . . ?
F61 C61 C60 122.3(6) . . ?
F61 C61 C62 114.6(6) . . ?
C60 C61 C62 123.1(7) . . ?
F62 C62 C61 119.7(7) . . ?
F62 C62 C63 121.2(7) . . ?
C63 C62 C61 119.1(7) . . ?
F63 C63 C62 119.5(7) . . ?
F63 C63 C64 119.7(7) . . ?
C64 C63 C62 120.7(7) . . ?
F64 C64 C63 120.8(6) . . ?
F64 C64 C65 121.0(7) . . ?
C63 C64 C65 118.3(7) . . ?
F65 C65 C60 119.9(6) . . ?
F65 C65 C64 116.5(6) . . ?
C60 C65 C64 123.4(6) . . ?
C71 C70 C3 119.2(6) . . ?
C71 C70 C75 116.0(6) . . ?
C75 C70 C3 123.8(7) . . ?
F71 C71 C70 120.0(6) . . ?
F71 C71 C72 117.0(8) . . ?
C72 C71 C70 122.9(8) . . ?
F72 C72 C71 120.0(9) . . ?
F72 C72 C73 120.4(8) . . ?
C73 C72 C71 119.5(8) . . ?
F73 C73 C72 119.9(9) . . ?
F73 C73 C74 120.0(9) . . ?
C72 C73 C74 120.1(7) . . ?
F74 C74 C73 121.0(7) . . ?
F74 C74 C75 119.4(8) . . ?
C73 C74 C75 119.6(8) . . ?
F75 C75 C70 123.0(6) . . ?
F75 C75 C74 115.4(7) . . ?
C74 C75 C70 121.6(8) . . ?
C81 C80 C3 125.0(6) . . ?
C81 C80 C85 114.3(6) . . ?
C85 C80 C3 120.5(6) . . ?
F81 C81 C80 122.1(6) . . ?
F81 C81 C82 114.8(6) . . ?
C82 C81 C80 123.1(6) . . ?
F82 C82 C81 120.6(6) . . ?
F82 C82 C83 119.0(6) . . ?
C81 C82 C83 120.4(6) . . ?
F83 C83 C82 119.9(6) . . ?
F83 C83 C84 121.3(6) . . ?
C84 C83 C82 118.8(6) . . ?
F84 C84 C83 120.7(6) . . ?
F84 C84 C85 119.7(6) . . ?
C83 C84 C85 119.6(6) . . ?
F85 C85 C80 119.0(6) . . ?
F85 C85 C84 117.3(6) . . ?
C84 C85 C80 123.7(6) . . ?
C91 C90 C3 128.3(6) . . ?
C95 C90 C3 117.5(6) . . ?
C95 C90 C91 114.0(6) . . ?
F91 C91 C90 121.1(6) . . ?
F91 C91 C92 116.3(6) . . ?
C92 C91 C90 122.6(6) . . ?
F92 C92 C91 119.4(6) . . ?
F92 C92 C93 119.5(6) . . ?
C93 C92 C91 121.1(7) . . ?
F93 C93 C92 121.1(7) . . ?
F93 C93 C94 120.0(7) . . ?
C92 C93 C94 118.8(7) . . ?
F94 C94 C93 120.6(7) . . ?
F94 C94 C95 120.4(7) . . ?
C95 C94 C93 119.1(6) . . ?
F95 C95 C90 120.4(6) . . ?
F95 C95 C94 115.3(6) . . ?
C94 C95 C90 124.3(6) . . ?
P1 C190 H19A 109.1 . . ?
P1 C190 H19B 109.1 . . ?
H19A C190 H19B 107.9 . . ?
C191 C190 P1 112.3(5) . . ?
C191 C190 H19A 109.1 . . ?
C191 C190 H19B 109.1 . . ?
C190 C191 H19C 109.5 . . ?
C190 C191 H19D 109.5 . . ?
C190 C191 H19E 109.5 . . ?
H19C C191 H19D 109.5 . . ?
H19C C191 H19E 109.5 . . ?
H19D C191 H19E 109.5 . . ?
P1 C192 H19F 108.1 . . ?
P1 C192 H19G 108.1 . . ?
H19F C192 H19G 107.3 . . ?
C194 C192 P1 116.8(6) . . ?
C194 C192 H19F 108.1 . . ?
C194 C192 H19G 108.1 . . ?
C192 C194 H19H 109.5 . . ?
C192 C194 H19I 109.5 . . ?
C192 C194 H19J 109.5 . . ?
H19H C194 H19I 109.5 . . ?
H19H C194 H19J 109.5 . . ?
H19I C194 H19J 109.5 . . ?
P1 C195 H19K 109.0 . . ?
P1 C195 H19L 109.0 . . ?
H19K C195 H19L 107.8 . . ?
C196 C195 P1 112.7(6) . . ?
C196 C195 H19K 109.0 . . ?
C196 C195 H19L 109.0 . . ?
C195 C196 H19M 109.5 . . ?
C195 C196 H19N 109.5 . . ?
C195 C196 H19O 109.5 . . ?
H19M C196 H19N 109.5 . . ?
H19M C196 H19O 109.5 . . ?
H19N C196 H19O 109.5 . . ?
O8 P2 C197 110.4(3) . . ?
O8 P2 C199 112.4(3) . . ?
O8 P2 C201 111.1(3) . . ?
C197 P2 C199 107.4(4) . . ?
C197 P2 C201 108.3(4) . . ?
C199 P2 C201 107.1(4) . . ?
O5 Al2 O8 110.1(2) . . ?
O6 Al2 O5 109.3(2) . . ?
O6 Al2 O8 109.6(2) . . ?
O7 Al2 O5 112.0(2) . . ?
O7 Al2 O6 112.8(3) . . ?
O7 Al2 O8 102.9(3) . . ?
C5 O5 Al2 165.8(4) . . ?
C6 O6 Al2 159.9(5) . . ?
C7 O7 Al2 169.3(5) . . ?
P2 O8 Al2 169.8(3) . . ?
O5 C5 C105 114.2(6) . . ?
O5 C5 C110 107.9(5) . . ?
O5 C5 C120 106.6(5) . . ?
C105 C5 C110 102.9(5) . . ?
C105 C5 C120 112.1(5) . . ?
C120 C5 C110 113.0(5) . . ?
O6 C6 C130 108.3(5) . . ?
O6 C6 C140 107.1(5) . . ?
O6 C6 C150 112.7(5) . . ?
C140 C6 C130 114.5(5) . . ?
C140 C6 C150 112.2(5) . . ?
C150 C6 C130 102.1(5) . . ?
O7 C7 C160 109.1(5) . . ?
O7 C7 C170 106.9(5) . . ?
O7 C7 C180 109.5(5) . . ?
C170 C7 C160 111.3(5) . . ?
C170 C7 C180 110.9(6) . . ?
C180 C7 C160 109.1(5) . . ?
F101 C100 C101 115.2(6) . . ?
F101 C100 C105 122.0(6) . . ?
C101 C100 C105 122.8(7) . . ?
F102 C101 C100 119.9(7) . . ?
F102 C101 C102 120.0(6) . . ?
C100 C101 C102 120.1(7) . . ?
F103 C102 C101 119.9(7) . . ?
F103 C102 C103 120.7(7) . . ?
C103 C102 C101 119.3(7) . . ?
F104 C103 C102 120.2(7) . . ?
F104 C103 C104 120.1(7) . . ?
C104 C103 C102 119.7(7) . . ?
F105 C104 C103 117.9(7) . . ?
F105 C104 C105 118.9(6) . . ?
C103 C104 C105 123.1(7) . . ?
C100 C105 C5 125.4(6) . . ?
C100 C105 C104 114.9(6) . . ?
C104 C105 C5 119.5(6) . . ?
C111 C110 C5 116.5(6) . . ?
C115 C110 C5 128.5(6) . . ?
C115 C110 C111 114.9(6) . . ?
F111 C111 C110 120.4(6) . . ?
F111 C111 C112 116.1(6) . . ?
C112 C111 C110 123.4(6) . . ?
F112 C112 C111 119.4(6) . . ?
F112 C112 C113 120.8(6) . . ?
C113 C112 C111 119.8(6) . . ?
F113 C113 C112 120.4(7) . . ?
F113 C113 C114 120.6(7) . . ?
C114 C113 C112 118.9(6) . . ?
F114 C114 C113 119.7(7) . . ?
F114 C114 C115 119.5(7) . . ?
C113 C114 C115 120.8(7) . . ?
F115 C115 C110 122.1(6) . . ?
F115 C115 C114 115.7(6) . . ?
C110 C115 C114 122.2(6) . . ?
C121 C120 C5 118.9(6) . . ?
C121 C120 C125 114.6(7) . . ?
C125 C120 C5 126.0(7) . . ?
F121 C121 C120 119.4(6) . . ?
F121 C121 C122 115.5(7) . . ?
C120 C121 C122 125.1(8) . . ?
F122 C122 C121 120.7(8) . . ?
F122 C122 C123 120.8(7) . . ?
C123 C122 C121 118.4(8) . . ?
F123 C123 C122 121.0(10) . . ?
F123 C123 C124 119.8(9) . . ?
C122 C123 C124 119.2(7) . . ?
F124 C124 C123 120.1(8) . . ?
F124 C124 C125 119.9(9) . . ?
C125 C124 C123 120.1(8) . . ?
F125 C125 C120 123.1(7) . . ?
F125 C125 C124 114.4(7) . . ?
C124 C125 C120 122.5(8) . . ?
C131 C130 C6 127.3(6) . . ?
C135 C130 C6 117.2(6) . . ?
C135 C130 C131 115.4(6) . . ?
F131 C131 C130 122.0(6) . . ?
F131 C131 C132 115.7(6) . . ?
C132 C131 C130 122.4(6) . . ?
F132 C132 C131 120.1(6) . . ?
F132 C132 C133 120.2(6) . . ?
C133 C132 C131 119.7(6) . . ?
F133 C133 C132 120.6(6) . . ?
F133 C133 C134 119.8(6) . . ?
C134 C133 C132 119.5(6) . . ?
F134 C134 C133 120.5(6) . . ?
F134 C134 C135 119.5(6) . . ?
C133 C134 C135 119.9(6) . . ?
F135 C135 C130 120.8(6) . . ?
F135 C135 C134 116.2(6) . . ?
C134 C135 C130 123.0(6) . . ?
C141 C140 C6 123.4(6) . . ?
C141 C140 C145 115.3(6) . . ?
C145 C140 C6 120.9(6) . . ?
F141 C141 C140 122.8(6) . . ?
F141 C141 C142 115.4(6) . . ?
C142 C141 C140 121.8(7) . . ?
F142 C142 C141 119.2(7) . . ?
F142 C142 C143 120.6(7) . . ?
C143 C142 C141 120.1(7) . . ?
F143 C143 C142 120.3(7) . . ?
F143 C143 C144 119.7(7) . . ?
C142 C143 C144 120.0(7) . . ?
F144 C144 C143 120.7(7) . . ?
F144 C144 C145 120.9(7) . . ?
C145 C144 C143 118.3(7) . . ?
F145 C145 C140 118.7(6) . . ?
F145 C145 C144 117.0(6) . . ?
C144 C145 C140 124.4(6) . . ?
C151 C150 C6 125.9(6) . . ?
C151 C150 C155 113.7(6) . . ?
C155 C150 C6 120.5(6) . . ?
F151 C151 C150 121.5(6) . . ?
F151 C151 C152 115.2(6) . . ?
C150 C151 C152 123.3(6) . . ?
F152 C152 C151 119.5(7) . . ?
F152 C152 C153 120.4(7) . . ?
C153 C152 C151 120.0(7) . . ?
F153 C153 C152 121.2(7) . . ?
F153 C153 C154 118.7(7) . . ?
C152 C153 C154 120.0(7) . . ?
F154 C154 C153 120.7(6) . . ?
F154 C154 C155 121.1(7) . . ?
C155 C154 C153 118.2(7) . . ?
F155 C155 C150 118.2(6) . . ?
F155 C155 C154 117.1(6) . . ?
C154 C155 C150 124.7(7) . . ?
C161 C160 C7 118.4(6) . . ?
C165 C160 C7 126.8(6) . . ?
C165 C160 C161 114.8(6) . . ?
F161 C161 C160 120.9(6) . . ?
F161 C161 C162 116.3(6) . . ?
C162 C161 C160 122.7(6) . . ?
F162 C162 C161 120.3(7) . . ?
F162 C162 C163 120.0(7) . . ?
C163 C162 C161 119.7(6) . . ?
F163 C163 C162 120.1(7) . . ?
F163 C163 C164 120.9(7) . . ?
C164 C163 C162 119.0(7) . . ?
F164 C164 C163 120.4(7) . . ?
F164 C164 C165 119.1(7) . . ?
C163 C164 C165 120.5(7) . . ?
F165 C165 C160 120.9(6) . . ?
F165 C165 C164 115.9(6) . . ?
C164 C165 C160 123.2(7) . . ?
C171 C170 C7 127.6(6) . . ?
C175 C170 C7 117.3(6) . . ?
C175 C170 C171 115.0(6) . . ?
F171 C171 C170 122.4(6) . . ?
F171 C171 C172 115.1(6) . . ?
C172 C171 C170 122.5(7) . . ?
F172 C172 C171 120.3(7) . . ?
F172 C172 C173 119.6(6) . . ?
C173 C172 C171 120.1(7) . . ?
F173 C173 C172 120.6(7) . . ?
F173 C173 C174 119.7(7) . . ?
C172 C173 C174 119.7(7) . . ?
F174 C174 C173 119.9(7) . . ?
F174 C174 C175 121.1(7) . . ?
C175 C174 C173 118.8(7) . . ?
F175 C175 C170 120.0(6) . . ?
F175 C175 C174 116.1(7) . . ?
C174 C175 C170 123.8(7) . . ?
C181 C180 C7 123.5(6) . . ?
C185 C180 C7 120.4(6) . . ?
C185 C180 C181 115.9(6) . . ?
F181 C181 C180 122.9(6) . . ?
F181 C181 C182 116.4(6) . . ?
C182 C181 C180 120.7(6) . . ?
F182 C182 C181 118.6(6) . . ?
F182 C182 C183 119.8(7) . . ?
C183 C182 C181 121.5(7) . . ?
F183 C183 C182 120.5(7) . . ?
F183 C183 C184 121.7(7) . . ?
C182 C183 C184 117.8(7) . . ?
F184 C184 C183 119.1(7) . . ?
F184 C184 C185 119.8(7) . . ?
C185 C184 C183 121.1(7) . . ?
F185 C185 C180 120.8(7) . . ?
F185 C185 C184 116.3(6) . . ?
C184 C185 C180 122.8(7) . . ?
P2 C197 H19P 108.7 . . ?
P2 C197 H19Q 108.7 . . ?
H19P C197 H19Q 107.6 . . ?
C198 C197 P2 114.3(6) . . ?
C198 C197 H19P 108.7 . . ?
C198 C197 H19Q 108.7 . . ?
C197 C198 H19R 109.5 . . ?
C197 C198 H19S 109.5 . . ?
C197 C198 H19T 109.5 . . ?
H19R C198 H19S 109.5 . . ?
H19R C198 H19T 109.5 . . ?
H19S C198 H19T 109.5 . . ?
P2 C199 H19U 108.6 . . ?
P2 C199 H19V 108.6 . . ?
H19U C199 H19V 107.5 . . ?
C200 C199 P2 114.8(5) . . ?
C200 C199 H19U 108.6 . . ?
C200 C199 H19V 108.6 . . ?
C199 C200 H20A 109.5 . . ?
C199 C200 H20B 109.5 . . ?
C199 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
P2 C201 H20D 108.9 . . ?
P2 C201 H20E 108.9 . . ?
H20D C201 H20E 107.7 . . ?
C202 C201 P2 113.4(6) . . ?
C202 C201 H20D 108.9 . . ?
C202 C201 H20E 108.9 . . ?
C201 C202 H20F 109.5 . . ?
C201 C202 H20G 109.5 . . ?
C201 C202 H20H 109.5 . . ?
H20F C202 H20G 109.5 . . ?
H20F C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?

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
Al1 O1 C1 C10 -57.2(13) . . . . ?
Al1 O1 C1 C20 -171.5(8) . . . . ?
Al1 O1 C1 C30 67.3(13) . . . . ?
Al1 O2 C2 C40 174.4(9) . . . . ?
Al1 O2 C2 C50 -69.2(13) . . . . ?
Al1 O2 C2 C60 54.3(14) . . . . ?
Al1 O3 C3 C70 95(2) . . . . ?
Al1 O3 C3 C80 -28(3) . . . . ?
Al1 O3 C3 C90 -142(2) . . . . ?
F11 C11 C12 F12 0.8(10) . . . . ?
F11 C11 C12 C13 -179.5(6) . . . . ?
F12 C12 C13 F13 2.1(11) . . . . ?
F12 C12 C13 C14 -178.0(7) . . . . ?
F13 C13 C14 F14 0.0(11) . . . . ?
F13 C13 C14 C15 -179.8(7) . . . . ?
F14 C14 C15 F15 -4.4(10) . . . . ?
F14 C14 C15 C10 175.1(6) . . . . ?
F21 C21 C22 F22 -0.2(10) . . . . ?
F21 C21 C22 C23 176.3(6) . . . . ?
F22 C22 C23 F23 -0.3(11) . . . . ?
F22 C22 C23 C24 177.4(7) . . . . ?
F23 C23 C24 F24 -1.5(11) . . . . ?
F23 C23 C24 C25 178.6(7) . . . . ?
F24 C24 C25 F25 -1.8(10) . . . . ?
F24 C24 C25 C20 178.5(6) . . . . ?
F31 C31 C32 F32 1.6(11) . . . . ?
F31 C31 C32 C33 -177.2(7) . . . . ?
F32 C32 C33 F33 -1.3(13) . . . . ?
F32 C32 C33 C34 -178.7(7) . . . . ?
F33 C33 C34 F34 4.5(12) . . . . ?
F33 C33 C34 C35 -177.5(7) . . . . ?
F34 C34 C35 F35 -1.5(10) . . . . ?
F34 C34 C35 C30 177.2(7) . . . . ?
F41 C41 C42 F42 2.2(11) . . . . ?
F41 C41 C42 C43 -179.1(7) . . . . ?
F42 C42 C43 F43 0.0(11) . . . . ?
F42 C42 C43 C44 179.8(7) . . . . ?
F43 C43 C44 F44 1.5(10) . . . . ?
F43 C43 C44 C45 179.9(6) . . . . ?
F44 C44 C45 F45 -5.3(10) . . . . ?
F44 C44 C45 C40 176.0(6) . . . . ?
F51 C51 C52 F52 -0.5(10) . . . . ?
F51 C51 C52 C53 -176.9(7) . . . . ?
F52 C52 C53 F53 2.5(11) . . . . ?
F52 C52 C53 C54 -176.5(7) . . . . ?
F53 C53 C54 F54 0.6(11) . . . . ?
F53 C53 C54 C55 -178.0(7) . . . . ?
F54 C54 C55 F55 -2.6(10) . . . . ?
F54 C54 C55 C50 -178.9(7) . . . . ?
F61 C61 C62 F62 0.4(10) . . . . ?
F61 C61 C62 C63 -178.4(6) . . . . ?
F62 C62 C63 F63 1.6(11) . . . . ?
F62 C62 C63 C64 178.4(7) . . . . ?
F63 C63 C64 F64 -1.6(10) . . . . ?
F63 C63 C64 C65 178.8(6) . . . . ?
F64 C64 C65 F65 4.4(10) . . . . ?
F64 C64 C65 C60 -179.7(6) . . . . ?
F71 C71 C72 F72 -0.6(10) . . . . ?
F71 C71 C72 C73 -179.6(7) . . . . ?
F72 C72 C73 F73 1.6(12) . . . . ?
F72 C72 C73 C74 -179.0(7) . . . . ?
F73 C73 C74 F74 -2.9(12) . . . . ?
F73 C73 C74 C75 178.8(7) . . . . ?
F74 C74 C75 F75 -0.4(11) . . . . ?
F74 C74 C75 C70 -179.9(7) . . . . ?
F81 C81 C82 F82 0.3(9) . . . . ?
F81 C81 C82 C83 179.4(6) . . . . ?
F82 C82 C83 F83 -1.7(10) . . . . ?
F82 C82 C83 C84 177.4(6) . . . . ?
F83 C83 C84 F84 0.1(11) . . . . ?
F83 C83 C84 C85 -179.1(7) . . . . ?
F84 C84 C85 F85 2.2(10) . . . . ?
F84 C84 C85 C80 -178.5(6) . . . . ?
F91 C91 C92 F92 2.8(9) . . . . ?
F91 C91 C92 C93 -177.3(6) . . . . ?
F92 C92 C93 F93 1.3(10) . . . . ?
F92 C92 C93 C94 177.9(6) . . . . ?
F93 C93 C94 F94 -1.6(11) . . . . ?
F93 C93 C94 C95 178.8(6) . . . . ?
F94 C94 C95 F95 -3.4(10) . . . . ?
F94 C94 C95 C90 177.7(6) . . . . ?
O1 Al1 O2 C2 -64.0(12) . . . . ?
O1 Al1 O3 C3 -56(3) . . . . ?
O1 Al1 O4 P1 -160.2(9) . . . . ?
O1 C1 C10 C11 -55.0(8) . . . . ?
O1 C1 C10 C15 125.6(7) . . . . ?
O1 C1 C20 C21 175.9(6) . . . . ?
O1 C1 C20 C25 -2.3(9) . . . . ?
O1 C1 C30 C31 108.5(7) . . . . ?
O1 C1 C30 C35 -63.8(8) . . . . ?
O2 Al1 O1 C1 -91.6(11) . . . . ?
O2 Al1 O3 C3 179(2) . . . . ?
O2 Al1 O4 P1 -41.4(10) . . . . ?
O2 C2 C40 C41 -23.7(9) . . . . ?
O2 C2 C40 C45 154.9(6) . . . . ?
O2 C2 C50 C51 -50.9(8) . . . . ?
O2 C2 C50 C55 134.5(7) . . . . ?
O2 C2 C60 C61 121.1(7) . . . . ?
O2 C2 C60 C65 -57.7(8) . . . . ?
O3 Al1 O1 C1 143.8(11) . . . . ?
O3 Al1 O2 C2 60.3(12) . . . . ?
O3 Al1 O4 P1 76.4(10) . . . . ?
O3 C3 C70 C71 64.5(8) . . . . ?
O3 C3 C70 C75 -103.3(8) . . . . ?
O3 C3 C80 C81 3.4(9) . . . . ?
O3 C3 C80 C85 -171.4(6) . . . . ?
O3 C3 C90 C91 -136.3(7) . . . . ?
O3 C3 C90 C95 49.8(8) . . . . ?
O4 P1 C190 C191 -177.3(5) . . . . ?
O4 P1 C192 C194 144.1(6) . . . . ?
O4 P1 C195 C196 69.3(6) . . . . ?
O4 Al1 O1 C1 21.3(12) . . . . ?
O4 Al1 O2 C2 176.5(12) . . . . ?
O4 Al1 O3 C3 68(3) . . . . ?
C1 C10 C11 F11 -4.5(9) . . . . ?
C1 C10 C11 C12 176.3(6) . . . . ?
C1 C10 C15 F15 5.7(11) . . . . ?
C1 C10 C15 C14 -173.8(6) . . . . ?
C1 C20 C21 F21 4.6(9) . . . . ?
C1 C20 C21 C22 -176.9(7) . . . . ?
C1 C20 C25 F25 -0.9(11) . . . . ?
C1 C20 C25 C24 178.7(7) . . . . ?
C1 C30 C31 F31 3.6(11) . . . . ?
C1 C30 C31 C32 -174.1(7) . . . . ?
C1 C30 C35 F35 -6.6(9) . . . . ?
C1 C30 C35 C34 174.7(7) . . . . ?
C2 C40 C41 F41 -4.4(11) . . . . ?
C2 C40 C41 C42 176.6(7) . . . . ?
C2 C40 C45 F45 5.9(10) . . . . ?
C2 C40 C45 C44 -175.4(6) . . . . ?
C2 C50 C51 F51 1.8(10) . . . . ?
C2 C50 C51 C52 -173.4(6) . . . . ?
C2 C50 C55 F55 -2.5(11) . . . . ?
C2 C50 C55 C54 173.6(7) . . . . ?
C2 C60 C61 F61 1.4(11) . . . . ?
C2 C60 C61 C62 -178.8(7) . . . . ?
C2 C60 C65 F65 -6.1(9) . . . . ?
C2 C60 C65 C64 178.1(6) . . . . ?
C3 C70 C71 F71 8.9(10) . . . . ?
C3 C70 C71 C72 -173.8(6) . . . . ?
C3 C70 C75 F75 -7.1(11) . . . . ?
C3 C70 C75 C74 172.4(7) . . . . ?
C3 C80 C81 F81 7.7(10) . . . . ?
C3 C80 C81 C82 -172.0(6) . . . . ?
C3 C80 C85 F85 -8.4(9) . . . . ?
C3 C80 C85 C84 172.3(6) . . . . ?
C3 C90 C91 F91 2.9(10) . . . . ?
C3 C90 C91 C92 -176.7(6) . . . . ?
C3 C90 C95 F95 -1.2(9) . . . . ?
C3 C90 C95 C94 177.6(6) . . . . ?
C10 C1 C20 C21 58.5(7) . . . . ?
C10 C1 C20 C25 -119.7(7) . . . . ?
C10 C1 C30 C31 -130.5(7) . . . . ?
C10 C1 C30 C35 57.2(8) . . . . ?
C10 C11 C12 F12 -179.9(7) . . . . ?
C10 C11 C12 C13 -0.2(11) . . . . ?
C11 C10 C15 F15 -173.7(6) . . . . ?
C11 C10 C15 C14 6.9(10) . . . . ?
C11 C12 C13 F13 -177.7(7) . . . . ?
C11 C12 C13 C14 2.3(11) . . . . ?
C12 C13 C14 F14 -179.9(7) . . . . ?
C12 C13 C14 C15 0.3(11) . . . . ?
C13 C14 C15 F15 175.4(6) . . . . ?
C13 C14 C15 C10 -5.2(11) . . . . ?
C15 C10 C11 F11 175.0(6) . . . . ?
C15 C10 C11 C12 -4.3(10) . . . . ?
C20 C1 C10 C11 64.2(7) . . . . ?
C20 C1 C10 C15 -115.1(7) . . . . ?
C20 C1 C30 C31 -13.4(9) . . . . ?
C20 C1 C30 C35 174.2(6) . . . . ?
C20 C21 C22 F22 -178.6(6) . . . . ?
C20 C21 C22 C23 -2.1(11) . . . . ?
C21 C20 C25 F25 -179.3(6) . . . . ?
C21 C20 C25 C24 0.4(10) . . . . ?
C21 C22 C23 F23 -176.8(7) . . . . ?
C21 C22 C23 C24 0.8(11) . . . . ?
C22 C23 C24 F24 -179.1(7) . . . . ?
C22 C23 C24 C25 0.9(12) . . . . ?
C23 C24 C25 F25 178.1(7) . . . . ?
C23 C24 C25 C20 -1.6(11) . . . . ?
C25 C20 C21 F21 -176.9(6) . . . . ?
C25 C20 C21 C22 1.5(10) . . . . ?
C30 C1 C10 C11 -174.9(6) . . . . ?
C30 C1 C10 C15 5.8(10) . . . . ?
C30 C1 C20 C21 -65.0(8) . . . . ?
C30 C1 C20 C25 116.8(7) . . . . ?
C30 C31 C32 F32 179.5(7) . . . . ?
C30 C31 C32 C33 0.7(12) . . . . ?
C31 C30 C35 F35 -179.8(6) . . . . ?
C31 C30 C35 C34 1.5(10) . . . . ?
C31 C32 C33 F33 177.5(7) . . . . ?
C31 C32 C33 C34 0.1(12) . . . . ?
C32 C33 C34 F34 -178.1(7) . . . . ?
C32 C33 C34 C35 -0.1(12) . . . . ?
C33 C34 C35 F35 -179.6(7) . . . . ?
C33 C34 C35 C30 -0.8(12) . . . . ?
C35 C30 C31 F31 176.3(6) . . . . ?
C35 C30 C31 C32 -1.4(10) . . . . ?
C40 C2 C50 C51 66.7(7) . . . . ?
C40 C2 C50 C55 -108.0(8) . . . . ?
C40 C2 C60 C61 2.1(9) . . . . ?
C40 C2 C60 C65 -176.7(6) . . . . ?
C40 C41 C42 F42 -178.8(7) . . . . ?
C40 C41 C42 C43 0.0(12) . . . . ?
C41 C40 C45 F45 -175.3(6) . . . . ?
C41 C40 C45 C44 3.3(10) . . . . ?
C41 C42 C43 F43 -178.8(7) . . . . ?
C41 C42 C43 C44 1.1(12) . . . . ?
C42 C43 C44 F44 -178.4(7) . . . . ?
C42 C43 C44 C45 0.1(11) . . . . ?
C43 C44 C45 F45 176.3(6) . . . . ?
C43 C44 C45 C40 -2.4(11) . . . . ?
C45 C40 C41 F41 176.9(7) . . . . ?
C45 C40 C41 C42 -2.1(11) . . . . ?
C50 C2 C40 C41 -142.1(7) . . . . ?
C50 C2 C40 C45 36.5(9) . . . . ?
C50 C2 C60 C61 -117.1(7) . . . . ?
C50 C2 C60 C65 64.1(8) . . . . ?
C50 C51 C52 F52 175.0(6) . . . . ?
C50 C51 C52 C53 -1.4(11) . . . . ?
C51 C50 C55 F55 -177.3(6) . . . . ?
C51 C50 C55 C54 -1.1(10) . . . . ?
C51 C52 C53 F53 178.9(7) . . . . ?
C51 C52 C53 C54 -0.2(12) . . . . ?
C52 C53 C54 F54 179.6(7) . . . . ?
C52 C53 C54 C55 1.0(12) . . . . ?
C53 C54 C55 F55 176.0(7) . . . . ?
C53 C54 C55 C50 -0.3(11) . . . . ?
C55 C50 C51 F51 177.2(6) . . . . ?
C55 C50 C51 C52 2.0(10) . . . . ?
C60 C2 C40 C41 95.3(8) . . . . ?
C60 C2 C40 C45 -86.1(8) . . . . ?
C60 C2 C50 C51 -172.0(6) . . . . ?
C60 C2 C50 C55 13.4(10) . . . . ?
C60 C61 C62 F62 -179.3(6) . . . . ?
C60 C61 C62 C63 1.9(11) . . . . ?
C61 C60 C65 F65 174.9(6) . . . . ?
C61 C60 C65 C64 -0.8(10) . . . . ?
C61 C62 C63 F63 -179.6(6) . . . . ?
C61 C62 C63 C64 -2.9(11) . . . . ?
C62 C63 C64 F64 -178.4(6) . . . . ?
C62 C63 C64 C65 2.0(11) . . . . ?
C63 C64 C65 F65 -176.0(6) . . . . ?
C63 C64 C65 C60 -0.1(11) . . . . ?
C65 C60 C61 F61 -179.7(6) . . . . ?
C65 C60 C61 C62 0.0(10) . . . . ?
C70 C3 C80 C81 -117.9(7) . . . . ?
C70 C3 C80 C85 67.3(8) . . . . ?
C70 C3 C90 C91 -17.8(9) . . . . ?
C70 C3 C90 C95 168.2(6) . . . . ?
C70 C71 C72 F72 -178.0(7) . . . . ?
C70 C71 C72 C73 3.1(11) . . . . ?
C71 C70 C75 F75 -175.2(6) . . . . ?
C71 C70 C75 C74 4.3(11) . . . . ?
C71 C72 C73 F73 -179.5(7) . . . . ?
C71 C72 C73 C74 -0.1(12) . . . . ?
C72 C73 C74 F74 177.7(7) . . . . ?
C72 C73 C74 C75 -0.6(12) . . . . ?
C73 C74 C75 F75 177.9(7) . . . . ?
C73 C74 C75 C70 -1.6(12) . . . . ?
C75 C70 C71 F71 177.6(6) . . . . ?
C75 C70 C71 C72 -5.1(10) . . . . ?
C80 C3 C70 C71 -170.3(6) . . . . ?
C80 C3 C70 C75 22.0(9) . . . . ?
C80 C3 C90 C91 102.7(7) . . . . ?
C80 C3 C90 C95 -71.2(7) . . . . ?
C80 C81 C82 F82 -179.9(6) . . . . ?
C80 C81 C82 C83 -0.8(11) . . . . ?
C81 C80 C85 F85 176.2(6) . . . . ?
C81 C80 C85 C84 -3.0(10) . . . . ?
C81 C82 C83 F83 179.1(6) . . . . ?
C81 C82 C83 C84 -1.8(11) . . . . ?
C82 C83 C84 F84 -179.0(6) . . . . ?
C82 C83 C84 C85 1.8(11) . . . . ?
C83 C84 C85 F85 -178.6(6) . . . . ?
C83 C84 C85 C80 0.7(11) . . . . ?
C85 C80 C81 F81 -177.2(6) . . . . ?
C85 C80 C81 C82 3.1(10) . . . . ?
C90 C3 C70 C71 -54.6(8) . . . . ?
C90 C3 C70 C75 137.6(7) . . . . ?
C90 C3 C80 C81 120.4(7) . . . . ?
C90 C3 C80 C85 -54.5(7) . . . . ?
C90 C91 C92 F92 -177.6(6) . . . . ?
C90 C91 C92 C93 2.4(11) . . . . ?
C91 C90 C95 F95 -176.0(6) . . . . ?
C91 C90 C95 C94 2.9(10) . . . . ?
C91 C92 C93 F93 -178.6(6) . . . . ?
C91 C92 C93 C94 -2.0(11) . . . . ?
C92 C93 C94 F94 -178.3(6) . . . . ?
C92 C93 C94 C95 2.1(11) . . . . ?
C93 C94 C95 F95 176.2(6) . . . . ?
C93 C94 C95 C90 -2.7(11) . . . . ?
C95 C90 C91 F91 177.0(6) . . . . ?
C95 C90 C91 C92 -2.6(9) . . . . ?
C190 P1 O4 Al1 -109.3(9) . . . . ?
C190 P1 C192 C194 -95.0(7) . . . . ?
C190 P1 C195 C196 -50.9(7) . . . . ?
C192 P1 O4 Al1 10.6(10) . . . . ?
C192 P1 C190 C191 62.1(7) . . . . ?
C192 P1 C195 C196 -168.8(6) . . . . ?
C195 P1 O4 Al1 132.6(9) . . . . ?
C195 P1 C190 C191 -56.8(6) . . . . ?
C195 P1 C192 C194 21.8(8) . . . . ?
Al2 O5 C5 C105 -52(2) . . . . ?
Al2 O5 C5 C110 -165.6(16) . . . . ?
Al2 O5 C5 C120 73(2) . . . . ?
Al2 O6 C6 C130 -119.6(12) . . . . ?
Al2 O6 C6 C140 4.4(15) . . . . ?
Al2 O6 C6 C150 128.2(11) . . . . ?
Al2 O7 C7 C160 9(3) . . . . ?
Al2 O7 C7 C170 129(3) . . . . ?
Al2 O7 C7 C180 -111(3) . . . . ?
F101 C100 C101 F102 0.4(9) . . . . ?
F101 C100 C101 C102 -178.4(6) . . . . ?
F101 C100 C105 C5 3.9(10) . . . . ?
F101 C100 C105 C104 179.3(6) . . . . ?
F102 C101 C102 F103 0.7(10) . . . . ?
F102 C101 C102 C103 178.8(6) . . . . ?
F103 C102 C103 F104 -0.6(11) . . . . ?
F103 C102 C103 C104 -179.3(6) . . . . ?
F104 C103 C104 F105 3.0(10) . . . . ?
F104 C103 C104 C105 179.4(6) . . . . ?
F105 C104 C105 C5 -7.2(9) . . . . ?
F105 C104 C105 C100 177.1(6) . . . . ?
F111 C111 C112 F112 -2.0(9) . . . . ?
F111 C111 C112 C113 177.1(6) . . . . ?
F112 C112 C113 F113 -2.3(11) . . . . ?
F112 C112 C113 C114 179.1(7) . . . . ?
F113 C113 C114 F114 -0.9(12) . . . . ?
F113 C113 C114 C115 -179.1(7) . . . . ?
F114 C114 C115 F115 3.2(10) . . . . ?
F114 C114 C115 C110 -178.0(7) . . . . ?
F121 C121 C122 F122 -1.9(10) . . . . ?
F121 C121 C122 C123 177.0(7) . . . . ?
F122 C122 C123 F123 -0.3(12) . . . . ?
F122 C122 C123 C124 -179.1(8) . . . . ?
F123 C123 C124 F124 0.4(13) . . . . ?
F123 C123 C124 C125 -178.9(8) . . . . ?
F124 C124 C125 F125 -1.3(11) . . . . ?
F124 C124 C125 C120 178.7(7) . . . . ?
F131 C131 C132 F132 -1.8(9) . . . . ?
F131 C131 C132 C133 178.9(6) . . . . ?
F132 C132 C133 F133 0.4(10) . . . . ?
F132 C132 C133 C134 177.7(6) . . . . ?
F133 C133 C134 F134 1.3(10) . . . . ?
F133 C133 C134 C135 179.6(6) . . . . ?
F134 C134 C135 F135 3.0(9) . . . . ?
F134 C134 C135 C130 179.8(6) . . . . ?
F141 C141 C142 F142 2.3(10) . . . . ?
F141 C141 C142 C143 -177.4(7) . . . . ?
F142 C142 C143 F143 -1.1(11) . . . . ?
F142 C142 C143 C144 179.3(7) . . . . ?
F143 C143 C144 F144 -0.4(11) . . . . ?
F143 C143 C144 C145 -177.8(6) . . . . ?
F144 C144 C145 F145 -1.5(10) . . . . ?
F144 C144 C145 C140 179.6(6) . . . . ?
F151 C151 C152 F152 -2.5(10) . . . . ?
F151 C151 C152 C153 -179.5(6) . . . . ?
F152 C152 C153 F153 0.8(11) . . . . ?
F152 C152 C153 C154 -176.4(7) . . . . ?
F153 C153 C154 F154 1.7(11) . . . . ?
F153 C153 C154 C155 -177.0(7) . . . . ?
F154 C154 C155 F155 -1.3(11) . . . . ?
F154 C154 C155 C150 179.4(7) . . . . ?
F161 C161 C162 F162 0.2(10) . . . . ?
F161 C161 C162 C163 179.0(6) . . . . ?
F162 C162 C163 F163 1.8(10) . . . . ?
F162 C162 C163 C164 -178.4(7) . . . . ?
F163 C163 C164 F164 -1.0(11) . . . . ?
F163 C163 C164 C165 -179.9(7) . . . . ?
F164 C164 C165 F165 -3.8(11) . . . . ?
F164 C164 C165 C160 177.8(7) . . . . ?
F171 C171 C172 F172 0.4(10) . . . . ?
F171 C171 C172 C173 177.8(6) . . . . ?
F172 C172 C173 F173 -0.9(10) . . . . ?
F172 C172 C173 C174 177.6(6) . . . . ?
F173 C173 C174 F174 2.0(11) . . . . ?
F173 C173 C174 C175 178.5(7) . . . . ?
F174 C174 C175 F175 0.8(10) . . . . ?
F174 C174 C175 C170 177.4(6) . . . . ?
F181 C181 C182 F182 -1.3(9) . . . . ?
F181 C181 C182 C183 175.9(6) . . . . ?
F182 C182 C183 F183 -1.9(11) . . . . ?
F182 C182 C183 C184 179.1(7) . . . . ?
F183 C183 C184 F184 1.3(12) . . . . ?
F183 C183 C184 C185 -179.7(7) . . . . ?
F184 C184 C185 F185 3.2(11) . . . . ?
F184 C184 C185 C180 -179.4(7) . . . . ?
O5 Al2 O6 C6 -176.4(12) . . . . ?
O5 Al2 O7 C7 -19(3) . . . . ?
O5 Al2 O8 P2 17(2) . . . . ?
O5 C5 C105 C100 1.2(9) . . . . ?
O5 C5 C105 C104 -174.1(6) . . . . ?
O5 C5 C110 C111 52.1(8) . . . . ?
O5 C5 C110 C115 -132.2(7) . . . . ?
O5 C5 C120 C121 60.2(8) . . . . ?
O5 C5 C120 C125 -111.3(7) . . . . ?
O6 Al2 O5 C5 -13.2(19) . . . . ?
O6 Al2 O7 C7 -143(3) . . . . ?
O6 Al2 O8 P2 137(2) . . . . ?
O6 C6 C130 C131 136.0(6) . . . . ?
O6 C6 C130 C135 -48.2(7) . . . . ?
O6 C6 C140 C141 100.1(7) . . . . ?
O6 C6 C140 C145 -71.7(7) . . . . ?
O6 C6 C150 C151 -0.9(9) . . . . ?
O6 C6 C150 C155 177.3(6) . . . . ?
O7 Al2 O5 C5 -138.9(18) . . . . ?
O7 Al2 O6 C6 -51.2(13) . . . . ?
O7 Al2 O8 P2 -103(2) . . . . ?
O7 C7 C160 C161 -50.4(8) . . . . ?
O7 C7 C160 C165 130.1(7) . . . . ?
O7 C7 C170 C171 125.6(7) . . . . ?
O7 C7 C170 C175 -56.2(8) . . . . ?
O7 C7 C180 C181 147.5(6) . . . . ?
O7 C7 C180 C185 -38.5(9) . . . . ?
O8 P2 C197 C198 -179.8(6) . . . . ?
O8 P2 C199 C200 74.0(6) . . . . ?
O8 P2 C201 C202 -68.2(7) . . . . ?
O8 Al2 O5 C5 107.3(19) . . . . ?
O8 Al2 O6 C6 62.8(13) . . . . ?
O8 Al2 O7 C7 99(3) . . . . ?
C5 C110 C111 F111 -0.8(9) . . . . ?
C5 C110 C111 C112 175.4(6) . . . . ?
C5 C110 C115 F115 3.4(11) . . . . ?
C5 C110 C115 C114 -175.4(7) . . . . ?
C5 C120 C121 F121 8.7(10) . . . . ?
C5 C120 C121 C122 -172.2(7) . . . . ?
C5 C120 C125 F125 -6.3(11) . . . . ?
C5 C120 C125 C124 173.6(7) . . . . ?
C6 C130 C131 F131 0.5(10) . . . . ?
C6 C130 C131 C132 179.2(6) . . . . ?
C6 C130 C135 F135 -3.8(9) . . . . ?
C6 C130 C135 C134 179.6(6) . . . . ?
C6 C140 C141 F141 4.2(11) . . . . ?
C6 C140 C141 C142 -174.4(7) . . . . ?
C6 C140 C145 F145 -3.4(9) . . . . ?
C6 C140 C145 C144 175.5(6) . . . . ?
C6 C150 C151 F151 -3.6(10) . . . . ?
C6 C150 C151 C152 177.0(6) . . . . ?
C6 C150 C155 F155 4.6(10) . . . . ?
C6 C150 C155 C154 -176.1(7) . . . . ?
C7 C160 C161 F161 -1.5(10) . . . . ?
C7 C160 C161 C162 -179.1(6) . . . . ?
C7 C160 C165 F165 4.0(11) . . . . ?
C7 C160 C165 C164 -177.7(7) . . . . ?
C7 C170 C171 F171 1.3(11) . . . . ?
C7 C170 C171 C172 -179.5(6) . . . . ?
C7 C170 C175 F175 -4.0(9) . . . . ?
C7 C170 C175 C174 179.5(7) . . . . ?
C7 C180 C181 F181 -1.0(10) . . . . ?
C7 C180 C181 C182 178.9(6) . . . . ?
C7 C180 C185 F185 -0.6(10) . . . . ?
C7 C180 C185 C184 -177.9(7) . . . . ?
C100 C101 C102 F103 179.5(6) . . . . ?
C100 C101 C102 C103 -2.4(11) . . . . ?
C101 C100 C105 C5 -176.0(6) . . . . ?
C101 C100 C105 C104 -0.5(10) . . . . ?
C101 C102 C103 F104 -178.6(6) . . . . ?
C101 C102 C103 C104 2.7(11) . . . . ?
C102 C103 C104 F105 -178.3(6) . . . . ?
C102 C103 C104 C105 -1.9(11) . . . . ?
C103 C104 C105 C5 176.5(7) . . . . ?
C103 C104 C105 C100 0.8(10) . . . . ?
C105 C5 C110 C111 -69.1(7) . . . . ?
C105 C5 C110 C115 106.6(8) . . . . ?
C105 C5 C120 C121 -174.0(6) . . . . ?
C105 C5 C120 C125 14.5(9) . . . . ?
C105 C100 C101 F102 -179.8(6) . . . . ?
C105 C100 C101 C102 1.4(11) . . . . ?
C110 C5 C105 C100 117.9(7) . . . . ?
C110 C5 C105 C104 -57.3(7) . . . . ?
C110 C5 C120 C121 -58.2(8) . . . . ?
C110 C5 C120 C125 130.3(7) . . . . ?
C110 C111 C112 F112 -178.4(6) . . . . ?
C110 C111 C112 C113 0.7(11) . . . . ?
C111 C110 C115 F115 179.1(6) . . . . ?
C111 C110 C115 C114 0.4(10) . . . . ?
C111 C112 C113 F113 178.6(7) . . . . ?
C111 C112 C113 C114 0.0(11) . . . . ?
C112 C113 C114 F114 177.8(7) . . . . ?
C112 C113 C114 C115 -0.5(12) . . . . ?
C113 C114 C115 F115 -178.5(7) . . . . ?
C113 C114 C115 C110 0.3(12) . . . . ?
C115 C110 C111 F111 -177.2(6) . . . . ?
C115 C110 C111 C112 -0.9(10) . . . . ?
C120 C5 C105 C100 -120.3(7) . . . . ?
C120 C5 C105 C104 64.5(8) . . . . ?
C120 C5 C110 C111 169.7(6) . . . . ?
C120 C5 C110 C115 -14.5(10) . . . . ?
C120 C121 C122 F122 178.9(7) . . . . ?
C120 C121 C122 C123 -2.2(12) . . . . ?
C121 C120 C125 F125 -178.1(6) . . . . ?
C121 C120 C125 C124 1.8(11) . . . . ?
C121 C122 C123 F123 -179.1(7) . . . . ?
C121 C122 C123 C124 2.0(12) . . . . ?
C122 C123 C124 F124 179.3(8) . . . . ?
C122 C123 C124 C125 -0.1(13) . . . . ?
C123 C124 C125 F125 178.0(7) . . . . ?
C123 C124 C125 C120 -2.0(13) . . . . ?
C125 C120 C121 F121 -178.9(6) . . . . ?
C125 C120 C121 C122 0.2(11) . . . . ?
C130 C6 C140 C141 -139.8(6) . . . . ?
C130 C6 C140 C145 48.4(8) . . . . ?
C130 C6 C150 C151 -116.9(7) . . . . ?
C130 C6 C150 C155 61.3(7) . . . . ?
C130 C131 C132 F132 179.4(6) . . . . ?
C130 C131 C132 C133 0.1(10) . . . . ?
C131 C130 C135 F135 172.5(5) . . . . ?
C131 C130 C135 C134 -4.1(9) . . . . ?
C131 C132 C133 F133 179.7(6) . . . . ?
C131 C132 C133 C134 -2.9(10) . . . . ?
C132 C133 C134 F134 -176.1(6) . . . . ?
C132 C133 C134 C135 2.2(11) . . . . ?
C133 C134 C135 F135 -175.3(6) . . . . ?
C133 C134 C135 C130 1.4(11) . . . . ?
C135 C130 C131 F131 -175.4(6) . . . . ?
C135 C130 C131 C132 3.3(9) . . . . ?
C140 C6 C130 C131 16.6(9) . . . . ?
C140 C6 C130 C135 -167.6(6) . . . . ?
C140 C6 C150 C151 120.0(7) . . . . ?
C140 C6 C150 C155 -61.7(8) . . . . ?
C140 C141 C142 F142 -179.0(7) . . . . ?
C140 C141 C142 C143 1.3(11) . . . . ?
C141 C140 C145 F145 -175.7(6) . . . . ?
C141 C140 C145 C144 3.2(10) . . . . ?
C141 C142 C143 F143 178.6(7) . . . . ?
C141 C142 C143 C144 -1.0(11) . . . . ?
C142 C143 C144 F144 179.2(7) . . . . ?
C142 C143 C144 C145 1.8(11) . . . . ?
C143 C144 C145 F145 175.9(6) . . . . ?
C143 C144 C145 C140 -3.0(11) . . . . ?
C145 C140 C141 F141 176.4(6) . . . . ?
C145 C140 C141 C142 -2.2(10) . . . . ?
C150 C6 C130 C131 -104.9(7) . . . . ?
C150 C6 C130 C135 71.0(7) . . . . ?
C150 C6 C140 C141 -24.1(9) . . . . ?
C150 C6 C140 C145 164.1(6) . . . . ?
C150 C151 C152 F152 177.0(6) . . . . ?
C150 C151 C152 C153 -0.1(11) . . . . ?
C151 C150 C155 F155 -176.9(6) . . . . ?
C151 C150 C155 C154 2.4(10) . . . . ?
C151 C152 C153 F153 177.9(7) . . . . ?
C151 C152 C153 C154 0.7(11) . . . . ?
C152 C153 C154 F154 179.0(7) . . . . ?
C152 C153 C154 C155 0.3(11) . . . . ?
C153 C154 C155 F155 177.4(6) . . . . ?
C153 C154 C155 C150 -1.9(11) . . . . ?
C155 C150 C151 F151 178.0(6) . . . . ?
C155 C150 C151 C152 -1.4(10) . . . . ?
C160 C7 C170 C171 -115.3(7) . . . . ?
C160 C7 C170 C175 62.9(8) . . . . ?
C160 C7 C180 C181 28.2(9) . . . . ?
C160 C7 C180 C185 -157.8(6) . . . . ?
C160 C161 C162 F162 177.9(6) . . . . ?
C160 C161 C162 C163 -3.2(11) . . . . ?
C161 C160 C165 F165 -175.6(6) . . . . ?
C161 C160 C165 C164 2.8(11) . . . . ?
C161 C162 C163 F163 -177.0(6) . . . . ?
C161 C162 C163 C164 2.8(11) . . . . ?
C162 C163 C164 F164 179.2(7) . . . . ?
C162 C163 C164 C165 0.4(12) . . . . ?
C163 C164 C165 F165 175.1(7) . . . . ?
C163 C164 C165 C160 -3.3(12) . . . . ?
C165 C160 C161 F161 178.1(6) . . . . ?
C165 C160 C161 C162 0.5(10) . . . . ?
C170 C7 C160 C161 -168.2(6) . . . . ?
C170 C7 C160 C165 12.3(10) . . . . ?
C170 C7 C180 C181 -94.7(8) . . . . ?
C170 C7 C180 C185 79.3(8) . . . . ?
C170 C171 C172 F172 -178.8(6) . . . . ?
C170 C171 C172 C173 -1.4(11) . . . . ?
C171 C170 C175 F175 174.4(6) . . . . ?
C171 C170 C175 C174 -2.0(10) . . . . ?
C171 C172 C173 F173 -178.2(6) . . . . ?
C171 C172 C173 C174 0.2(11) . . . . ?
C172 C173 C174 F174 -176.4(7) . . . . ?
C172 C173 C174 C175 0.1(11) . . . . ?
C173 C174 C175 F175 -175.7(6) . . . . ?
C173 C174 C175 C170 0.9(11) . . . . ?
C175 C170 C171 F171 -176.9(6) . . . . ?
C175 C170 C171 C172 2.2(10) . . . . ?
C180 C7 C160 C161 69.2(8) . . . . ?
C180 C7 C160 C165 -110.3(8) . . . . ?
C180 C7 C170 C171 6.3(9) . . . . ?
C180 C7 C170 C175 -175.5(6) . . . . ?
C180 C181 C182 F182 178.8(6) . . . . ?
C180 C181 C182 C183 -4.0(11) . . . . ?
C181 C180 C185 F185 173.8(6) . . . . ?
C181 C180 C185 C184 -3.4(11) . . . . ?
C181 C182 C183 F183 -179.1(7) . . . . ?
C181 C182 C183 C184 1.9(11) . . . . ?
C182 C183 C184 F184 -179.7(7) . . . . ?
C182 C183 C184 C185 -0.7(12) . . . . ?
C183 C184 C185 F185 -175.8(7) . . . . ?
C183 C184 C185 C180 1.5(12) . . . . ?
C185 C180 C181 F181 -175.3(6) . . . . ?
C185 C180 C181 C182 4.6(10) . . . . ?
C197 P2 O8 Al2 165.3(19) . . . . ?
C197 P2 C199 C200 -47.5(6) . . . . ?
C197 P2 C201 C202 53.3(7) . . . . ?
C199 P2 O8 Al2 45(2) . . . . ?
C199 P2 C197 C198 -57.0(7) . . . . ?
C199 P2 C201 C202 168.8(6) . . . . ?
C201 P2 O8 Al2 -75(2) . . . . ?
C201 P2 C197 C198 58.3(7) . . . . ?
C201 P2 C199 C200 -163.7(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 18.9 1.2 ?
2 0.000 0.500 0.000 18.9 1.2 ?
3 0.174 0.600 0.703 16.9 1.9 ?
4 0.174 0.900 0.203 16.9 1.9 ?
5 0.244 0.384 0.015 144.5 34.7 ?
6 0.244 0.116 0.515 144.5 34.7 ?
7 0.225 0.745 0.518 11.2 0.4 ?
8 0.225 0.755 0.018 11.2 0.4 ?
9 0.500 0.000 0.000 14.2 2.7 ?
10 0.500 0.500 0.500 14.2 2.7 ?
11 0.756 0.616 0.985 144.5 34.7 ?
12 0.756 0.884 0.485 144.5 34.7 ?
13 0.775 0.255 0.482 11.2 0.4 ?
14 0.775 0.245 0.982 11.2 0.4 ?
15 0.826 0.100 0.797 16.9 1.9 ?
16 0.826 0.400 0.297 16.9 1.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_shelxl_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1863850'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H15 Al Cl F45 O3'
_chemical_formula_weight         1893.31

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8546(4)
_cell_length_b                   14.2421(4)
_cell_length_c                   20.1247(6)
_cell_angle_alpha                94.5130(10)
_cell_angle_beta                 96.0290(10)
_cell_angle_gamma                119.0260(10)
_cell_volume                     3414.42(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9232
_cell_measurement_theta_min      112
_cell_measurement_theta_max      56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7232
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100
_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 Venture D8 CMOS'
_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            154736
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         28.36
_reflns_number_total             17021
_reflns_number_gt                12961
_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-2013 (Sheldrick 2013)'
_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)+(0.0328P)²+2.3128P] 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         17021
_refine_ls_number_parameters     1135
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
C1 C 0.35366(13) 0.56956(12) 0.37618(8) 0.0115(3) Uani 1 1 d . . .
C2 C 0.18001(13) 0.76327(12) 0.24447(8) 0.0117(3) Uani 1 1 d . . .
C3 C 0.34528(13) 0.56037(13) 0.12521(8) 0.0136(3) Uani 1 1 d . . .
C10 C 0.28457(13) 0.56260(12) 0.43374(8) 0.0123(3) Uani 1 1 d . . .
C11 C 0.25722(14) 0.48401(13) 0.47615(8) 0.0174(3) Uani 1 1 d . . .
C12 C 0.19002(15) 0.47179(14) 0.52436(9) 0.0232(4) Uani 1 1 d . . .
C13 C 0.14694(14) 0.54023(15) 0.53196(9) 0.0225(4) Uani 1 1 d . . .
C14 C 0.17542(14) 0.62177(14) 0.49296(8) 0.0186(4) Uani 1 1 d . . .
C15 C 0.24521(13) 0.63417(13) 0.44610(8) 0.0147(3) Uani 1 1 d . . .
C20 C 0.48089(13) 0.63686(12) 0.40336(8) 0.0119(3) Uani 1 1 d . . .
C21 C 0.55480(13) 0.64804(13) 0.35904(8) 0.0136(3) Uani 1 1 d . . .
C22 C 0.66927(13) 0.71006(13) 0.37563(8) 0.0152(3) Uani 1 1 d . . .
C23 C 0.71576(13) 0.76675(13) 0.44006(8) 0.0162(3) Uani 1 1 d . . .
C24 C 0.64645(13) 0.75843(13) 0.48600(8) 0.0143(3) Uani 1 1 d . . .
C25 C 0.53157(13) 0.69520(13) 0.46775(8) 0.0126(3) Uani 1 1 d . . .
C30 C 0.31566(13) 0.45026(13) 0.34563(8) 0.0134(3) Uani 1 1 d . . .
C31 C 0.20751(14) 0.38858(14) 0.30935(8) 0.0172(3) Uani 1 1 d . . .
C32 C 0.16642(15) 0.28486(14) 0.27632(9) 0.0231(4) Uani 1 1 d . . .
C33 C 0.23148(17) 0.23676(14) 0.28085(10) 0.0270(4) Uani 1 1 d . . .
C34 C 0.33709(16) 0.29295(15) 0.31802(9) 0.0231(4) Uani 1 1 d . . .
C35 C 0.37743(14) 0.39740(14) 0.35027(8) 0.0175(3) Uani 1 1 d . . .
C40 C 0.18361(13) 0.82044(12) 0.31513(8) 0.0122(3) Uani 1 1 d . . .
C41 C 0.09553(13) 0.79619(13) 0.35054(8) 0.0136(3) Uani 1 1 d . . .
C42 C 0.11020(14) 0.85001(13) 0.41431(8) 0.0150(3) Uani 1 1 d . . .
C43 C 0.21376(14) 0.93291(13) 0.44418(8) 0.0159(3) Uani 1 1 d . . .
C44 C 0.30270(14) 0.96206(13) 0.41026(8) 0.0158(3) Uani 1 1 d . . .
C45 C 0.28722(13) 0.90749(13) 0.34680(8) 0.0139(3) Uani 1 1 d . . .
C50 C 0.19559(13) 0.84928(12) 0.19746(8) 0.0125(3) Uani 1 1 d . . .
C51 C 0.11671(13) 0.88315(13) 0.18823(8) 0.0142(3) Uani 1 1 d . . .
C52 C 0.12432(14) 0.95942(14) 0.14823(8) 0.0171(3) Uani 1 1 d . . .
C53 C 0.21670(15) 1.00979(14) 0.11704(8) 0.0196(4) Uani 1 1 d . . .
C54 C 0.29732(14) 0.97991(14) 0.12517(9) 0.0189(3) Uani 1 1 d . . .
C55 C 0.28627(13) 0.90054(13) 0.16431(8) 0.0141(3) Uani 1 1 d . . .
C60 C 0.06917(13) 0.65475(13) 0.21928(8) 0.0127(3) Uani 1 1 d . . .
C61 C 0.00599(13) 0.62410(13) 0.15496(8) 0.0149(3) Uani 1 1 d . . .
C62 C -0.08679(14) 0.52220(14) 0.13449(8) 0.0184(3) Uani 1 1 d . . .
C63 C -0.11901(13) 0.44644(13) 0.17747(9) 0.0179(3) Uani 1 1 d . . .
C64 C -0.05758(14) 0.47239(13) 0.24131(8) 0.0159(3) Uani 1 1 d . . .
C65 C 0.03408(13) 0.57394(13) 0.26062(8) 0.0134(3) Uani 1 1 d . . .
C70 C 0.23714(14) 0.45094(13) 0.09549(8) 0.0155(3) Uani 1 1 d . . .
C71 C 0.13738(15) 0.41003(14) 0.12116(8) 0.0180(3) Uani 1 1 d . . .
C72 C 0.04277(15) 0.31340(14) 0.09199(9) 0.0207(4) Uani 1 1 d . . .
C73 C 0.04442(15) 0.25367(14) 0.03568(9) 0.0229(4) Uani 1 1 d . . .
C74 C 0.14097(16) 0.29207(15) 0.00803(9) 0.0228(4) Uani 1 1 d . . .
C75 C 0.23374(14) 0.38830(14) 0.03753(8) 0.0185(3) Uani 1 1 d . . .
C80 C 0.35798(13) 0.63211(13) 0.06820(8) 0.0143(3) Uani 1 1 d . . .
C81 C 0.28600(14) 0.67432(13) 0.06020(8) 0.0155(3) Uani 1 1 d . . .
C82 C 0.29041(15) 0.74033(14) 0.01248(9) 0.0192(4) Uani 1 1 d . . .
C83 C 0.36611(15) 0.76411(14) -0.03131(8) 0.0209(4) Uani 1 1 d . . .
C84 C 0.43394(14) 0.71915(14) -0.02789(8) 0.0190(4) Uani 1 1 d . . .
C85 C 0.42962(14) 0.65442(14) 0.02077(8) 0.0170(3) Uani 1 1 d . . .
C90 C 0.44794(14) 0.54504(14) 0.14333(8) 0.0164(3) Uani 1 1 d . . .
C91 C 0.55553(15) 0.63339(15) 0.15394(8) 0.0199(4) Uani 1 1 d . . .
C92 C 0.64944(16) 0.62680(18) 0.17643(9) 0.0275(4) Uani 1 1 d . . .
C93 C 0.63693(18) 0.5298(2) 0.19247(9) 0.0325(5) Uani 1 1 d . . .
C94 C 0.53194(19) 0.44153(17) 0.18539(9) 0.0292(5) Uani 1 1 d . . .
C95 C 0.43909(16) 0.44918(15) 0.16088(8) 0.0213(4) Uani 1 1 d . . .
F11 F 0.27773(9) 0.72264(8) 0.41583(5) 0.0208(2) Uani 1 1 d . . .
F12 F 0.13551(9) 0.69027(9) 0.50120(5) 0.0291(3) Uani 1 1 d . . .
F13 F 0.07981(9) 0.52878(10) 0.57759(6) 0.0353(3) Uani 1 1 d . . .
F14 F 0.16799(11) 0.39445(9) 0.56380(6) 0.0388(3) Uani 1 1 d . . .
F15 F 0.30025(10) 0.41688(9) 0.47352(5) 0.0296(3) Uani 1 1 d . . .
F21 F 0.51350(8) 0.59272(8) 0.29596(4) 0.0175(2) Uani 1 1 d . . .
F22 F 0.73481(8) 0.71530(9) 0.33014(5) 0.0233(2) Uani 1 1 d . . .
F23 F 0.82649(8) 0.82758(8) 0.45803(5) 0.0229(2) Uani 1 1 d . . .
F24 F 0.69101(8) 0.81033(8) 0.54954(5) 0.0200(2) Uani 1 1 d . . .
F25 F 0.47185(8) 0.69315(8) 0.51678(5) 0.0194(2) Uani 1 1 d . . .
F31 F 0.13613(8) 0.42670(8) 0.30765(5) 0.0211(2) Uani 1 1 d . . .
F32 F 0.06251(9) 0.23054(9) 0.24050(6) 0.0334(3) Uani 1 1 d . . .
F33 F 0.19206(11) 0.13529(9) 0.25000(7) 0.0432(3) Uani 1 1 d . . .
F34 F 0.40058(10) 0.24590(9) 0.32375(6) 0.0325(3) Uani 1 1 d . . .
F35 F 0.47941(8) 0.44357(8) 0.38840(5) 0.0229(2) Uani 1 1 d . . .
F41 F -0.00982(7) 0.71884(8) 0.32487(5) 0.0176(2) Uani 1 1 d . . .
F42 F 0.02254(8) 0.82174(8) 0.44671(5) 0.0215(2) Uani 1 1 d . . .
F43 F 0.22756(9) 0.98547(8) 0.50599(5) 0.0222(2) Uani 1 1 d . . .
F44 F 0.40425(8) 1.04386(8) 0.43906(5) 0.0234(2) Uani 1 1 d . . .
F45 F 0.37668(8) 0.94344(8) 0.31560(5) 0.0187(2) Uani 1 1 d . . .
F51 F 0.02452(8) 0.83576(8) 0.21745(5) 0.0195(2) Uani 1 1 d . . .
F52 F 0.04334(9) 0.98533(8) 0.13955(5) 0.0237(2) Uani 1 1 d . . .
F53 F 0.22679(10) 1.08629(9) 0.07902(6) 0.0299(3) Uani 1 1 d . . .
F54 F 0.38746(9) 1.02676(9) 0.09454(6) 0.0285(2) Uani 1 1 d . . .
F55 F 0.36890(8) 0.87645(8) 0.16694(5) 0.0189(2) Uani 1 1 d . . .
F61 F 0.02988(8) 0.69093(8) 0.10801(5) 0.0180(2) Uani 1 1 d . . .
F62 F -0.14635(9) 0.49793(8) 0.07211(5) 0.0275(2) Uani 1 1 d . . .
F63 F -0.20979(8) 0.34849(8) 0.15801(5) 0.0273(2) Uani 1 1 d . . .
F64 F -0.08776(8) 0.39841(8) 0.28351(5) 0.0221(2) Uani 1 1 d . . .
F65 F 0.09028(8) 0.59527(7) 0.32348(4) 0.01581(19) Uani 1 1 d . . .
F71 F 0.12570(8) 0.46082(8) 0.17612(5) 0.0244(2) Uani 1 1 d . . .
F72 F -0.05099(9) 0.27793(9) 0.11925(6) 0.0294(2) Uani 1 1 d . . .
F73 F -0.04660(9) 0.15974(9) 0.00741(6) 0.0323(3) Uani 1 1 d . . .
F74 F 0.14425(10) 0.23545(9) -0.04737(6) 0.0336(3) Uani 1 1 d . . .
F75 F 0.32627(9) 0.42131(8) 0.00901(5) 0.0247(2) Uani 1 1 d . . .
F81 F 0.20518(8) 0.64867(8) 0.09807(5) 0.0203(2) Uani 1 1 d . . .
F82 F 0.21986(9) 0.77965(9) 0.00841(5) 0.0279(2) Uani 1 1 d . . .
F83 F 0.37309(9) 0.82986(8) -0.07699(5) 0.0287(3) Uani 1 1 d . . .
F84 F 0.50755(9) 0.74008(9) -0.07086(5) 0.0270(2) Uani 1 1 d . . .
F85 F 0.50070(8) 0.61590(8) 0.01962(5) 0.0222(2) Uani 1 1 d . . .
F91 F 0.57322(8) 0.73144(8) 0.14259(5) 0.0231(2) Uani 1 1 d . . .
F92 F 0.75143(9) 0.71487(11) 0.18453(6) 0.0400(3) Uani 1 1 d . . .
F93 F 0.72687(11) 0.52289(13) 0.21700(6) 0.0502(4) Uani 1 1 d . . .
F94 F 0.51711(12) 0.34740(11) 0.20398(6) 0.0433(3) Uani 1 1 d . . .
F95 F 0.33951(10) 0.35874(8) 0.15779(5) 0.0289(2) Uani 1 1 d . . .
O1 O 0.32649(9) 0.61665(9) 0.32593(5) 0.0134(2) Uani 1 1 d . . .
O2 O 0.26504(9) 0.74036(9) 0.24859(5) 0.0132(2) Uani 1 1 d . . .
O3 O 0.33350(9) 0.60663(9) 0.18380(5) 0.0161(2) Uani 1 1 d . . .
Al1 Al 0.35230(4) 0.68720(4) 0.25778(2) 0.00980(9) Uani 1 1 d . . .
Cl1 Cl 0.52339(3) 0.82166(3) 0.28222(2) 0.01567(8) Uani 1 1 d . . .
C4 C 0.77010(13) 0.06756(13) 0.26777(8) 0.0150(3) Uani 1 1 d . . .
C100 C 0.71390(13) 0.11783(13) 0.29828(8) 0.0152(3) Uani 1 1 d . . .
C101 C 0.67819(15) 0.17934(14) 0.26263(9) 0.0210(4) Uani 1 1 d . . .
H101 H 0.6892 0.1870 0.2181 0.025 Uiso 1 1 calc R . .
C102 C 0.62664(18) 0.22845(17) 0.29385(10) 0.0319(5) Uani 1 1 d . . .
H102 H 0.6048 0.2709 0.2708 0.038 Uiso 1 1 calc R . .
C103 C 0.60738(17) 0.21466(18) 0.35939(10) 0.0338(5) Uani 1 1 d . . .
H103 H 0.5718 0.2474 0.3798 0.041 Uiso 1 1 calc R . .
C104 C 0.64021(15) 0.15306(16) 0.39484(9) 0.0263(4) Uani 1 1 d . . .
H104 H 0.6258 0.1435 0.4386 0.032 Uiso 1 1 calc R . .
C105 C 0.69428(14) 0.10588(15) 0.36522(9) 0.0201(4) Uani 1 1 d . . .
H105 H 0.7181 0.0658 0.3895 0.024 Uiso 1 1 calc R . .
C110 C 0.74139(14) 0.02485(13) 0.19708(8) 0.0155(3) Uani 1 1 d . . .
C111 C 0.63238(14) -0.01117(13) 0.16268(9) 0.0169(3) Uani 1 1 d . . .
H111 H 0.5798 -0.0062 0.1856 0.020 Uiso 1 1 calc R . .
C112 C 0.60413(15) -0.05362(14) 0.09519(9) 0.0212(4) Uani 1 1 d . . .
H112 H 0.5325 -0.0772 0.0725 0.025 Uiso 1 1 calc R . .
C113 C 0.68245(16) -0.06135(15) 0.06101(9) 0.0236(4) Uani 1 1 d . . .
H113 H 0.6625 -0.0906 0.0155 0.028 Uiso 1 1 calc R . .
C114 C 0.79023(15) -0.02608(15) 0.09374(9) 0.0227(4) Uani 1 1 d . . .
H114 H 0.8421 -0.0313 0.0702 0.027 Uiso 1 1 calc R . .
C115 C 0.81984(14) 0.01668(14) 0.16124(9) 0.0192(4) Uani 1 1 d . . .
H115 H 0.8919 0.0403 0.1833 0.023 Uiso 1 1 calc R . .
C120 C 0.85697(14) 0.06008(14) 0.30993(8) 0.0171(3) Uani 1 1 d . . .
C121 C 0.93057(14) 0.14653(14) 0.36157(8) 0.0195(4) Uani 1 1 d . . .
H121 H 0.9219 0.2070 0.3695 0.023 Uiso 1 1 calc R . .
C122 C 1.01544(15) 0.14088(15) 0.40030(9) 0.0235(4) Uani 1 1 d . . .
H122 H 1.0657 0.1987 0.4333 0.028 Uiso 1 1 calc R . .
C123 C 1.02578(16) 0.04915(16) 0.39001(10) 0.0268(4) Uani 1 1 d . . .
H123 H 1.0823 0.0453 0.4168 0.032 Uiso 1 1 calc R . .
C124 C 0.95288(16) -0.03712(16) 0.34025(10) 0.0260(4) Uani 1 1 d . . .
H124 H 0.9600 -0.0988 0.3343 0.031 Uiso 1 1 calc R . .
C125 C 0.86981(15) -0.03157(15) 0.29959(9) 0.0221(4) Uani 1 1 d . . .
H125 H 0.8223 -0.0885 0.2653 0.027 Uiso 1 1 calc R . .


_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
C1 O1 1.3733(18) . ?
C1 C20 1.549(2) . ?
C1 C10 1.558(2) . ?
C1 C30 1.563(2) . ?
C2 O2 1.3632(18) . ?
C2 C50 1.553(2) . ?
C2 C60 1.554(2) . ?
C2 C40 1.565(2) . ?
C3 O3 1.3688(18) . ?
C3 C90 1.552(2) . ?
C3 C70 1.559(2) . ?
C3 C80 1.563(2) . ?
C10 C15 1.388(2) . ?
C10 C11 1.390(2) . ?
C11 F15 1.3506(19) . ?
C11 C12 1.378(2) . ?
C12 F14 1.341(2) . ?
C12 C13 1.375(3) . ?
C13 F13 1.338(2) . ?
C13 C14 1.373(3) . ?
C14 F12 1.3426(19) . ?
C14 C15 1.381(2) . ?
C15 F11 1.3376(19) . ?
C20 C21 1.388(2) . ?
C20 C25 1.391(2) . ?
C21 F21 1.3461(18) . ?
C21 C22 1.375(2) . ?
C22 F22 1.3371(18) . ?
C22 C23 1.379(2) . ?
C23 F23 1.3339(19) . ?
C23 C24 1.373(2) . ?
C24 F24 1.3436(18) . ?
C24 C25 1.383(2) . ?
C25 F25 1.3459(18) . ?
C30 C35 1.388(2) . ?
C30 C31 1.394(2) . ?
C31 F31 1.3383(19) . ?
C31 C32 1.378(2) . ?
C32 F32 1.343(2) . ?
C32 C33 1.372(3) . ?
C33 F33 1.339(2) . ?
C33 C34 1.371(3) . ?
C34 F34 1.341(2) . ?
C34 C35 1.383(2) . ?
C35 F35 1.3449(19) . ?
C40 C41 1.389(2) . ?
C40 C45 1.400(2) . ?
C41 F41 1.3425(18) . ?
C41 C42 1.384(2) . ?
C42 F42 1.3400(18) . ?
C42 C43 1.370(2) . ?
C43 F43 1.3449(18) . ?
C43 C44 1.372(2) . ?
C44 F44 1.3433(19) . ?
C44 C45 1.380(2) . ?
C45 F45 1.3382(18) . ?
C50 C55 1.385(2) . ?
C50 C51 1.394(2) . ?
C51 F51 1.3477(18) . ?
C51 C52 1.372(2) . ?
C52 F52 1.3402(18) . ?
C52 C53 1.377(3) . ?
C53 F53 1.3408(19) . ?
C53 C54 1.375(2) . ?
C54 F54 1.3425(19) . ?
C54 C55 1.385(2) . ?
C55 F55 1.3426(18) . ?
C60 C61 1.391(2) . ?
C60 C65 1.395(2) . ?
C61 F61 1.3452(19) . ?
C61 C62 1.383(2) . ?
C62 F62 1.3469(19) . ?
C62 C63 1.368(2) . ?
C63 F63 1.3376(19) . ?
C63 C64 1.379(2) . ?
C64 F64 1.3395(19) . ?
C64 C65 1.371(2) . ?
C65 F65 1.3424(17) . ?
C70 C71 1.390(2) . ?
C70 C75 1.394(2) . ?
C71 F71 1.3410(19) . ?
C71 C72 1.385(2) . ?
C72 F72 1.342(2) . ?
C72 C73 1.372(3) . ?
C73 F73 1.340(2) . ?
C73 C74 1.376(3) . ?
C74 F74 1.342(2) . ?
C74 C75 1.373(3) . ?
C75 F75 1.344(2) . ?
C80 C85 1.392(2) . ?
C80 C81 1.395(2) . ?
C81 F81 1.3395(19) . ?
C81 C82 1.381(2) . ?
C82 F82 1.3406(19) . ?
C82 C83 1.374(3) . ?
C83 F83 1.3406(19) . ?
C83 C84 1.369(3) . ?
C84 F84 1.344(2) . ?
C84 C85 1.383(2) . ?
C85 F85 1.3410(19) . ?
C90 C91 1.386(3) . ?
C90 C95 1.388(2) . ?
C91 F91 1.339(2) . ?
C91 C92 1.381(2) . ?
C92 F92 1.340(2) . ?
C92 C93 1.375(3) . ?
C93 F93 1.343(2) . ?
C93 C94 1.368(3) . ?
C94 F94 1.344(2) . ?
C94 C95 1.386(3) . ?
C95 F95 1.346(2) . ?
O1 Al1 1.7290(11) . ?
O2 Al1 1.7123(11) . ?
O3 Al1 1.7207(11) . ?
Al1 Cl1 2.1748(6) . ?
C4 C110 1.436(2) . ?
C4 C100 1.438(2) . ?
C4 C120 1.450(2) . ?
C100 C101 1.404(2) . ?
C100 C105 1.409(2) . ?
C101 C102 1.380(3) . ?
C102 C103 1.383(3) . ?
C103 C104 1.379(3) . ?
C104 C105 1.374(3) . ?
C110 C115 1.410(2) . ?
C110 C111 1.413(2) . ?
C111 C112 1.376(2) . ?
C112 C113 1.387(3) . ?
C113 C114 1.389(3) . ?
C114 C115 1.376(2) . ?
C120 C125 1.403(2) . ?
C120 C121 1.412(2) . ?
C121 C122 1.380(2) . ?
C122 C123 1.384(3) . ?
C123 C124 1.387(3) . ?
C124 C125 1.379(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 C1 C20 109.66(12) . . ?
O1 C1 C10 109.36(12) . . ?
C20 C1 C10 110.91(12) . . ?
O1 C1 C30 107.39(12) . . ?
C20 C1 C30 112.62(12) . . ?
C10 C1 C30 106.76(12) . . ?
O2 C2 C50 112.41(13) . . ?
O2 C2 C60 107.40(12) . . ?
C50 C2 C60 111.34(12) . . ?
O2 C2 C40 108.91(12) . . ?
C50 C2 C40 103.22(12) . . ?
C60 C2 C40 113.62(12) . . ?
O3 C3 C90 106.03(12) . . ?
O3 C3 C70 111.48(13) . . ?
C90 C3 C70 112.12(13) . . ?
O3 C3 C80 110.82(13) . . ?
C90 C3 C80 113.36(13) . . ?
C70 C3 C80 103.19(12) . . ?
C15 C10 C11 115.12(15) . . ?
C15 C10 C1 122.34(14) . . ?
C11 C10 C1 122.55(14) . . ?
F15 C11 C12 116.00(15) . . ?
F15 C11 C10 120.44(15) . . ?
C12 C11 C10 123.52(16) . . ?
F14 C12 C13 120.57(16) . . ?
F14 C12 C11 120.09(16) . . ?
C13 C12 C11 119.34(16) . . ?
F13 C13 C14 120.45(17) . . ?
F13 C13 C12 120.48(17) . . ?
C14 C13 C12 119.06(16) . . ?
F12 C14 C13 119.30(15) . . ?
F12 C14 C15 120.13(16) . . ?
C13 C14 C15 120.57(16) . . ?
F11 C15 C14 116.05(14) . . ?
F11 C15 C10 121.69(14) . . ?
C14 C15 C10 122.16(15) . . ?
C21 C20 C25 114.59(14) . . ?
C21 C20 C1 118.45(14) . . ?
C25 C20 C1 126.81(14) . . ?
F21 C21 C22 116.84(14) . . ?
F21 C21 C20 118.81(14) . . ?
C22 C21 C20 124.33(15) . . ?
F22 C22 C21 120.61(14) . . ?
F22 C22 C23 120.35(14) . . ?
C21 C22 C23 119.04(15) . . ?
F23 C23 C24 120.23(15) . . ?
F23 C23 C22 120.72(15) . . ?
C24 C23 C22 119.04(15) . . ?
F24 C24 C23 119.52(14) . . ?
F24 C24 C25 119.95(14) . . ?
C23 C24 C25 120.51(15) . . ?
F25 C25 C24 115.40(14) . . ?
F25 C25 C20 122.11(14) . . ?
C24 C25 C20 122.49(14) . . ?
C35 C30 C31 115.35(15) . . ?
C35 C30 C1 127.51(14) . . ?
C31 C30 C1 117.14(14) . . ?
F31 C31 C32 116.48(15) . . ?
F31 C31 C30 120.65(14) . . ?
C32 C31 C30 122.81(16) . . ?
F32 C32 C33 120.13(16) . . ?
F32 C32 C31 120.10(17) . . ?
C33 C32 C31 119.77(16) . . ?
F33 C33 C34 120.04(17) . . ?
F33 C33 C32 120.50(17) . . ?
C34 C33 C32 119.45(16) . . ?
F34 C34 C33 119.89(16) . . ?
F34 C34 C35 120.09(17) . . ?
C33 C34 C35 120.02(16) . . ?
F35 C35 C34 115.58(15) . . ?
F35 C35 C30 121.90(14) . . ?
C34 C35 C30 122.49(16) . . ?
C41 C40 C45 115.23(14) . . ?
C41 C40 C2 127.82(14) . . ?
C45 C40 C2 116.94(13) . . ?
F41 C41 C42 115.59(14) . . ?
F41 C41 C40 121.97(14) . . ?
C42 C41 C40 122.44(15) . . ?
F42 C42 C43 119.81(14) . . ?
F42 C42 C41 119.88(15) . . ?
C43 C42 C41 120.30(15) . . ?
F43 C43 C42 120.13(15) . . ?
F43 C43 C44 120.51(15) . . ?
C42 C43 C44 119.36(15) . . ?
F44 C44 C43 119.63(14) . . ?
F44 C44 C45 120.51(15) . . ?
C43 C44 C45 119.86(15) . . ?
F45 C45 C44 116.48(14) . . ?
F45 C45 C40 120.78(14) . . ?
C44 C45 C40 122.72(15) . . ?
C55 C50 C51 115.12(14) . . ?
C55 C50 C2 124.95(14) . . ?
C51 C50 C2 119.89(14) . . ?
F51 C51 C52 117.04(14) . . ?
F51 C51 C50 119.05(14) . . ?
C52 C51 C50 123.84(15) . . ?
F52 C52 C51 120.77(15) . . ?
F52 C52 C53 120.00(15) . . ?
C51 C52 C53 119.22(15) . . ?
F53 C53 C54 120.91(16) . . ?
F53 C53 C52 120.05(15) . . ?
C54 C53 C52 119.03(15) . . ?
F54 C54 C53 120.19(15) . . ?
F54 C54 C55 119.15(15) . . ?
C53 C54 C55 120.66(16) . . ?
F55 C55 C54 115.09(14) . . ?
F55 C55 C50 122.83(14) . . ?
C54 C55 C50 122.08(15) . . ?
C61 C60 C65 114.97(14) . . ?
C61 C60 C2 125.77(14) . . ?
C65 C60 C2 118.83(14) . . ?
F61 C61 C62 114.83(14) . . ?
F61 C61 C60 122.85(14) . . ?
C62 C61 C60 122.32(15) . . ?
F62 C62 C63 119.89(15) . . ?
F62 C62 C61 119.71(15) . . ?
C63 C62 C61 120.40(15) . . ?
F63 C63 C62 120.35(15) . . ?
F63 C63 C64 120.30(15) . . ?
C62 C63 C64 119.35(15) . . ?
F64 C64 C65 120.88(14) . . ?
F64 C64 C63 119.80(15) . . ?
C65 C64 C63 119.31(15) . . ?
F65 C65 C64 116.87(14) . . ?
F65 C65 C60 119.50(14) . . ?
C64 C65 C60 123.61(15) . . ?
C71 C70 C75 114.82(15) . . ?
C71 C70 C3 124.63(14) . . ?
C75 C70 C3 120.51(15) . . ?
F71 C71 C72 115.02(15) . . ?
F71 C71 C70 122.57(15) . . ?
C72 C71 C70 122.41(15) . . ?
F72 C72 C73 119.88(16) . . ?
F72 C72 C71 119.64(15) . . ?
C73 C72 C71 120.48(16) . . ?
F73 C73 C72 120.83(17) . . ?
F73 C73 C74 120.18(16) . . ?
C72 C73 C74 118.98(16) . . ?
F74 C74 C75 120.34(16) . . ?
F74 C74 C73 120.03(16) . . ?
C75 C74 C73 119.64(16) . . ?
F75 C75 C74 117.19(15) . . ?
F75 C75 C70 119.15(15) . . ?
C74 C75 C70 123.65(16) . . ?
C85 C80 C81 114.82(15) . . ?
C85 C80 C3 127.27(14) . . ?
C81 C80 C3 117.79(14) . . ?
F81 C81 C82 116.44(14) . . ?
F81 C81 C80 120.37(14) . . ?
C82 C81 C80 123.15(16) . . ?
F82 C82 C83 120.25(15) . . ?
F82 C82 C81 119.96(16) . . ?
C83 C82 C81 119.78(15) . . ?
F83 C83 C84 120.44(16) . . ?
F83 C83 C82 120.54(16) . . ?
C84 C83 C82 119.02(16) . . ?
F84 C84 C83 120.05(15) . . ?
F84 C84 C85 119.43(16) . . ?
C83 C84 C85 120.50(16) . . ?
F85 C85 C84 115.14(15) . . ?
F85 C85 C80 122.32(15) . . ?
C84 C85 C80 122.54(15) . . ?
C91 C90 C95 115.48(15) . . ?
C91 C90 C3 120.48(15) . . ?
C95 C90 C3 123.18(16) . . ?
F91 C91 C92 116.25(17) . . ?
F91 C91 C90 120.56(15) . . ?
C92 C91 C90 123.19(17) . . ?
F92 C92 C93 120.35(17) . . ?
F92 C92 C91 120.30(19) . . ?
C93 C92 C91 119.31(19) . . ?
F93 C93 C94 120.3(2) . . ?
F93 C93 C92 120.2(2) . . ?
C94 C93 C92 119.48(17) . . ?
F94 C94 C93 120.61(17) . . ?
F94 C94 C95 119.1(2) . . ?
C93 C94 C95 120.21(18) . . ?
F95 C95 C94 115.55(16) . . ?
F95 C95 C90 122.18(15) . . ?
C94 C95 C90 122.22(18) . . ?
C1 O1 Al1 153.75(10) . . ?
C2 O2 Al1 168.48(11) . . ?
C3 O3 Al1 166.09(11) . . ?
O2 Al1 O3 109.39(6) . . ?
O2 Al1 O1 109.11(6) . . ?
O3 Al1 O1 112.40(6) . . ?
O2 Al1 Cl1 107.94(4) . . ?
O3 Al1 Cl1 110.86(5) . . ?
O1 Al1 Cl1 107.01(4) . . ?
C110 C4 C100 121.28(14) . . ?
C110 C4 C120 120.02(15) . . ?
C100 C4 C120 118.70(15) . . ?
C101 C100 C105 119.00(16) . . ?
C101 C100 C4 121.20(15) . . ?
C105 C100 C4 119.80(15) . . ?
C102 C101 C100 119.76(17) . . ?
C101 C102 C103 120.13(18) . . ?
C104 C103 C102 120.92(18) . . ?
C105 C104 C103 119.78(18) . . ?
C104 C105 C100 120.37(17) . . ?
C115 C110 C111 119.07(15) . . ?
C115 C110 C4 121.15(15) . . ?
C111 C110 C4 119.78(15) . . ?
C112 C111 C110 119.91(16) . . ?
C111 C112 C113 120.06(16) . . ?
C112 C113 C114 121.02(16) . . ?
C115 C114 C113 119.63(17) . . ?
C114 C115 C110 120.31(16) . . ?
C125 C120 C121 119.40(15) . . ?
C125 C120 C4 120.85(15) . . ?
C121 C120 C4 119.75(15) . . ?
C122 C121 C120 119.73(16) . . ?
C121 C122 C123 120.02(17) . . ?
C122 C123 C124 120.82(17) . . ?
C125 C124 C123 120.03(17) . . ?
C124 C125 C120 119.95(17) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.36
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.060
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane / Hexane'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_koegelj180608_0m
_database_code_depnum_ccdc_archive 'CCDC 1863851'
_audit_update_record             
;
2018-08-24 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 Al F46 O3, C16 H36 N'
_chemical_formula_sum            'C73 H36 Al F46 N O3'
_chemical_formula_weight         1876.01
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3297(5)
_cell_length_b                   14.3059(4)
_cell_length_c                   22.5568(8)
_cell_angle_alpha                71.8670(10)
_cell_angle_beta                 75.4450(10)
_cell_angle_gamma                63.6220(10)
_cell_volume                     3629.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1322 before and 0.0560 after correction. The Ratio of minimum to maximum transmission is 0.8961. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            195049
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14442
_reflns_number_total             18093
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1121
_refine_ls_number_reflns         18093
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+3.5278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0906
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C101(H10C,H10D), C102(H10E,H10F), C104(H10J,H10K), C105(H10L,
 H10M), C106(H10N,H10O), C108(H10S,H10T), C109(H10U,H10V), C112(H11D,H11E),
 C113(H11F,H11G), C114(H11H,H11I), C110(H11M,H11N)
2.b Idealised Me refined as rotating group:
 C103(H10G,H10H,H10I), C107(H10P,H10Q,H10R), C111(H11A,H11B,H11C), C115(H11J,
 H11K,H11L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.71954(4) 0.32640(4) 0.74005(2) 0.01081(9) Uani 1 1 d . . . . .
F1 F 0.84095(8) 0.23975(7) 0.76862(4) 0.01634(19) Uani 1 1 d . . . . .
F11 F 0.70936(8) 0.05197(7) 0.81056(4) 0.01775(19) Uani 1 1 d . . . . .
F12 F 0.66045(9) -0.06804(8) 0.91974(5) 0.0211(2) Uani 1 1 d . . . . .
F13 F 0.44011(9) -0.02972(8) 0.97017(5) 0.0236(2) Uani 1 1 d . . . . .
F14 F 0.27258(9) 0.13617(9) 0.90897(5) 0.0301(3) Uani 1 1 d . . . . .
F15 F 0.31701(8) 0.26161(8) 0.80123(5) 0.0222(2) Uani 1 1 d . . . . .
F21 F 0.42931(8) 0.14427(8) 0.70817(5) 0.0188(2) Uani 1 1 d . . . . .
F22 F 0.50542(9) 0.00077(8) 0.63813(5) 0.0243(2) Uani 1 1 d . . . . .
F23 F 0.72308(10) -0.06378(8) 0.58027(5) 0.0266(2) Uani 1 1 d . . . . .
F24 F 0.86525(9) 0.01027(8) 0.60034(5) 0.0249(2) Uani 1 1 d . . . . .
F25 F 0.79642(8) 0.14374(8) 0.67403(5) 0.0190(2) Uani 1 1 d . . . . .
F31 F 0.47451(8) 0.30669(7) 0.60887(4) 0.01614(19) Uani 1 1 d . . . . .
F32 F 0.33501(9) 0.50253(8) 0.56622(5) 0.0240(2) Uani 1 1 d . . . . .
F33 F 0.23623(9) 0.64899(8) 0.63935(5) 0.0248(2) Uani 1 1 d . . . . .
F34 F 0.28293(9) 0.58859(8) 0.76008(5) 0.0262(2) Uani 1 1 d . . . . .
F35 F 0.42367(8) 0.39006(8) 0.80510(4) 0.0199(2) Uani 1 1 d . . . . .
F41 F 0.68227(9) 0.59771(8) 0.70880(4) 0.0222(2) Uani 1 1 d . . . . .
F42 F 0.69141(10) 0.78310(8) 0.69213(5) 0.0294(2) Uani 1 1 d . . . . .
F43 F 0.66425(11) 0.86645(9) 0.79105(5) 0.0326(3) Uani 1 1 d . . . . .
F44 F 0.62551(10) 0.75407(9) 0.91077(5) 0.0298(3) Uani 1 1 d . . . . .
F45 F 0.61365(9) 0.56529(8) 0.93007(4) 0.0224(2) Uani 1 1 d . . . . .
F51 F 0.42313(9) 0.63503(8) 0.85353(5) 0.0269(2) Uani 1 1 d . . . . .
F52 F 0.24028(10) 0.60452(9) 0.91510(6) 0.0378(3) Uani 1 1 d . . . . .
F53 F 0.24805(10) 0.40361(10) 0.97211(6) 0.0379(3) Uani 1 1 d . . . . .
F54 F 0.44674(10) 0.23130(9) 0.96127(5) 0.0291(2) Uani 1 1 d . . . . .
F55 F 0.63285(9) 0.25825(7) 0.89759(5) 0.0209(2) Uani 1 1 d . . . . .
F61 F 0.66775(8) 0.34628(8) 0.97623(4) 0.0205(2) Uani 1 1 d . . . . .
F62 F 0.86131(9) 0.23371(9) 1.02121(5) 0.0274(2) Uani 1 1 d . . . . .
F63 F 1.05920(10) 0.21961(11) 0.94720(6) 0.0441(3) Uani 1 1 d . . . . .
F64 F 1.05944(9) 0.31570(11) 0.82165(5) 0.0373(3) Uani 1 1 d . . . . .
F65 F 0.86656(8) 0.42753(8) 0.77335(4) 0.0204(2) Uani 1 1 d . . . . .
F71 F 0.97537(8) 0.23313(7) 0.65338(4) 0.01597(19) Uani 1 1 d . . . . .
F72 F 1.14653(8) 0.21840(8) 0.70101(5) 0.0219(2) Uani 1 1 d . . . . .
F73 F 1.17346(9) 0.39893(9) 0.69645(5) 0.0263(2) Uani 1 1 d . . . . .
F74 F 1.02220(9) 0.59413(8) 0.64479(5) 0.0260(2) Uani 1 1 d . . . . .
F75 F 0.84623(8) 0.61315(7) 0.60108(4) 0.0180(2) Uani 1 1 d . . . . .
F81 F 1.02469(8) 0.33435(8) 0.52668(5) 0.0189(2) Uani 1 1 d . . . . .
F82 F 1.06842(8) 0.20419(8) 0.45398(5) 0.0230(2) Uani 1 1 d . . . . .
F83 F 0.90583(9) 0.15044(8) 0.44009(5) 0.0261(2) Uani 1 1 d . . . . .
F84 F 0.69236(9) 0.23446(9) 0.50128(5) 0.0248(2) Uani 1 1 d . . . . .
F85 F 0.64471(8) 0.36662(8) 0.57469(5) 0.0195(2) Uani 1 1 d . . . . .
F91 F 0.85414(8) 0.54085(7) 0.48731(4) 0.01739(19) Uani 1 1 d . . . . .
F92 F 0.71432(9) 0.72663(8) 0.42440(4) 0.0225(2) Uani 1 1 d . . . . .
F93 F 0.50103(9) 0.82962(8) 0.48023(5) 0.0258(2) Uani 1 1 d . . . . .
F94 F 0.42849(8) 0.73439(8) 0.59737(5) 0.0246(2) Uani 1 1 d . . . . .
F95 F 0.55685(8) 0.54665(8) 0.65709(4) 0.0190(2) Uani 1 1 d . . . . .
O1 O 0.63485(9) 0.25828(9) 0.75105(5) 0.0142(2) Uani 1 1 d . . . . .
O2 O 0.65791(10) 0.42719(9) 0.78173(5) 0.0150(2) Uani 1 1 d . . . . .
O3 O 0.74182(9) 0.37754(9) 0.66027(5) 0.0133(2) Uani 1 1 d . . . . .
C1 C 0.55688(13) 0.23196(12) 0.73841(7) 0.0125(3) Uani 1 1 d . . . . .
C2 C 0.64952(14) 0.45615(12) 0.83588(7) 0.0142(3) Uani 1 1 d . . . . .
C3 C 0.79725(13) 0.42163(12) 0.60720(7) 0.0117(3) Uani 1 1 d . . . . .
C10 C 0.51601(13) 0.16694(12) 0.80170(7) 0.0131(3) Uani 1 1 d . . . . .
C11 C 0.59967(13) 0.07945(12) 0.83451(7) 0.0136(3) Uani 1 1 d . . . . .
C12 C 0.57620(14) 0.01421(12) 0.89070(7) 0.0151(3) Uani 1 1 d . . . . .
C13 C 0.46538(15) 0.03320(13) 0.91615(7) 0.0170(3) Uani 1 1 d . . . . .
C14 C 0.38041(14) 0.11732(14) 0.88496(8) 0.0191(3) Uani 1 1 d . . . . .
C15 C 0.40591(13) 0.18245(13) 0.82886(8) 0.0158(3) Uani 1 1 d . . . . .
C20 C 0.60740(13) 0.15248(12) 0.69442(7) 0.0127(3) Uani 1 1 d . . . . .
C21 C 0.53922(13) 0.11018(12) 0.68354(7) 0.0145(3) Uani 1 1 d . . . . .
C22 C 0.57617(15) 0.03748(13) 0.64667(8) 0.0171(3) Uani 1 1 d . . . . .
C23 C 0.68620(15) 0.00425(13) 0.61784(8) 0.0183(3) Uani 1 1 d . . . . .
C24 C 0.75720(14) 0.04242(13) 0.62790(7) 0.0174(3) Uani 1 1 d . . . . .
C25 C 0.71863(14) 0.11450(12) 0.66623(7) 0.0149(3) Uani 1 1 d . . . . .
C30 C 0.46148(13) 0.33818(12) 0.70954(7) 0.0133(3) Uani 1 1 d . . . . .
C31 C 0.43327(13) 0.37187(12) 0.64890(7) 0.0141(3) Uani 1 1 d . . . . .
C32 C 0.35918(14) 0.47532(13) 0.62519(7) 0.0164(3) Uani 1 1 d . . . . .
C33 C 0.30880(14) 0.54923(12) 0.66175(8) 0.0173(3) Uani 1 1 d . . . . .
C34 C 0.33227(14) 0.51857(13) 0.72272(8) 0.0177(3) Uani 1 1 d . . . . .
C35 C 0.40658(14) 0.41572(13) 0.74500(7) 0.0153(3) Uani 1 1 d . . . . .
C40 C 0.64671(14) 0.57093(12) 0.82115(7) 0.0154(3) Uani 1 1 d . . . . .
C41 C 0.66650(14) 0.63068(13) 0.76089(8) 0.0170(3) Uani 1 1 d . . . . .
C42 C 0.67201(15) 0.72913(13) 0.75100(8) 0.0203(3) Uani 1 1 d . . . . .
C43 C 0.65865(16) 0.77100(13) 0.80093(9) 0.0228(4) Uani 1 1 d . . . . .
C44 C 0.63938(16) 0.71445(14) 0.86134(8) 0.0213(4) Uani 1 1 d . . . . .
C45 C 0.63390(15) 0.61704(13) 0.87013(8) 0.0178(3) Uani 1 1 d . . . . .
C50 C 0.54051(14) 0.44760(12) 0.87685(7) 0.0150(3) Uani 1 1 d . . . . .
C51 C 0.43616(15) 0.53270(13) 0.88152(8) 0.0194(3) Uani 1 1 d . . . . .
C52 C 0.33887(15) 0.51896(15) 0.91325(9) 0.0244(4) Uani 1 1 d . . . . .
C53 C 0.34214(16) 0.41788(16) 0.94152(8) 0.0244(4) Uani 1 1 d . . . . .
C54 C 0.44326(16) 0.33081(14) 0.93647(8) 0.0210(4) Uani 1 1 d . . . . .
C55 C 0.53810(14) 0.34645(13) 0.90391(7) 0.0171(3) Uani 1 1 d . . . . .
C60 C 0.75708(14) 0.38671(12) 0.87038(7) 0.0155(3) Uani 1 1 d . . . . .
C61 C 0.76136(14) 0.33897(13) 0.93442(8) 0.0171(3) Uani 1 1 d . . . . .
C62 C 0.86200(15) 0.28187(14) 0.95963(8) 0.0211(4) Uani 1 1 d . . . . .
C63 C 0.96246(16) 0.27321(16) 0.92219(9) 0.0267(4) Uani 1 1 d . . . . .
C64 C 0.96230(15) 0.32154(15) 0.85894(9) 0.0244(4) Uani 1 1 d . . . . .
C65 C 0.86105(15) 0.37715(13) 0.83468(8) 0.0180(3) Uani 1 1 d . . . . .
C70 C 0.90047(13) 0.42326(12) 0.62592(7) 0.0125(3) Uani 1 1 d . . . . .
C71 C 0.98135(13) 0.32506(12) 0.65239(7) 0.0141(3) Uani 1 1 d . . . . .
C72 C 1.07166(13) 0.31571(13) 0.67607(7) 0.0161(3) Uani 1 1 d . . . . .
C73 C 1.08584(14) 0.40655(14) 0.67380(8) 0.0183(3) Uani 1 1 d . . . . .
C74 C 1.00913(15) 0.50501(13) 0.64756(8) 0.0172(3) Uani 1 1 d . . . . .
C75 C 0.91741(14) 0.51305(12) 0.62448(7) 0.0145(3) Uani 1 1 d . . . . .
C80 C 0.83366(13) 0.35095(12) 0.55852(7) 0.0124(3) Uani 1 1 d . . . . .
C81 C 0.93959(13) 0.31004(12) 0.52417(7) 0.0139(3) Uani 1 1 d . . . . .
C82 C 0.96421(14) 0.24273(13) 0.48514(8) 0.0168(3) Uani 1 1 d . . . . .
C83 C 0.88171(15) 0.21531(13) 0.47814(8) 0.0177(3) Uani 1 1 d . . . . .
C84 C 0.77459(14) 0.25712(13) 0.50941(8) 0.0171(3) Uani 1 1 d . . . . .
C85 C 0.75211(13) 0.32429(12) 0.54818(7) 0.0140(3) Uani 1 1 d . . . . .
C90 C 0.71505(13) 0.53391(12) 0.57537(7) 0.0125(3) Uani 1 1 d . . . . .
C91 C 0.74803(13) 0.58621(12) 0.51545(7) 0.0138(3) Uani 1 1 d . . . . .
C92 C 0.67823(14) 0.68304(13) 0.48283(7) 0.0163(3) Uani 1 1 d . . . . .
C93 C 0.56960(14) 0.73450(13) 0.51049(8) 0.0176(3) Uani 1 1 d . . . . .
C94 C 0.53352(14) 0.68582(13) 0.56953(8) 0.0173(3) Uani 1 1 d . . . . .
C95 C 0.60429(14) 0.58660(13) 0.60098(7) 0.0145(3) Uani 1 1 d . . . . .
N1 N 0.10023(12) 0.92615(11) 0.75959(7) 0.0188(3) Uani 1 1 d . . . . .
C100 C 0.21030(14) 0.88213(13) 0.78653(8) 0.0195(3) Uani 1 1 d . . . . .
H10A H 0.267523 0.825711 0.764984 0.023 Uiso 1 1 calc R . . . .
H10B H 0.198202 0.847515 0.831600 0.023 Uiso 1 1 calc R . . . .
C101 C 0.25838(17) 0.96358(15) 0.78106(9) 0.0259(4) Uani 1 1 d . . . . .
H10C H 0.200420 1.023442 0.799699 0.031 Uiso 1 1 calc R . . . .
H10D H 0.279143 0.993281 0.736120 0.031 Uiso 1 1 calc R . . . .
C102 C 0.36286(16) 0.91039(16) 0.81523(9) 0.0275(4) Uani 1 1 d . . . . .
H10E H 0.416220 0.845479 0.799757 0.033 Uiso 1 1 calc R . . . .
H10F H 0.400898 0.960390 0.804483 0.033 Uiso 1 1 calc R . . . .
C103 C 0.33665(18) 0.87876(17) 0.88648(9) 0.0315(4) Uani 1 1 d . . . . .
H10G H 0.306587 0.823284 0.897828 0.047 Uiso 1 1 calc GR . . . .
H10H H 0.280527 0.941712 0.902054 0.047 Uiso 1 1 calc GR . . . .
H10I H 0.405947 0.850898 0.905438 0.047 Uiso 1 1 calc GR . . . .
C104 C 0.11217(15) 0.98492(13) 0.69083(8) 0.0212(4) Uani 1 1 d . . . . .
H10J H 0.038570 1.013546 0.675271 0.025 Uiso 1 1 calc R . . . .
H10K H 0.128771 1.046935 0.688634 0.025 Uiso 1 1 calc R . . . .
C105 C 0.20259(17) 0.91872(14) 0.64669(8) 0.0252(4) Uani 1 1 d . . . . .
H10L H 0.185802 0.857794 0.646890 0.030 Uiso 1 1 calc R . . . .
H10M H 0.277026 0.889344 0.661432 0.030 Uiso 1 1 calc R . . . .
C106 C 0.20681(17) 0.98833(15) 0.57949(9) 0.0250(4) Uani 1 1 d . . . . .
H10N H 0.255342 0.941129 0.550371 0.030 Uiso 1 1 calc R . . . .
H10O H 0.129734 1.024169 0.567298 0.030 Uiso 1 1 calc R . . . .
C107 C 0.25138(19) 1.07333(18) 0.57140(10) 0.0338(5) Uani 1 1 d . . . . .
H10P H 0.254277 1.112560 0.527243 0.051 Uiso 1 1 calc GR . . . .
H10Q H 0.327429 1.038820 0.583733 0.051 Uiso 1 1 calc GR . . . .
H10R H 0.201139 1.123363 0.598001 0.051 Uiso 1 1 calc GR . . . .
C108 C 0.07333(15) 0.83005(13) 0.76692(9) 0.0227(4) Uani 1 1 d . . . . .
H10S H 0.069810 0.792852 0.811984 0.027 Uiso 1 1 calc R . . . .
H10T H 0.136512 0.779596 0.743621 0.027 Uiso 1 1 calc R . . . .
C109 C -0.03608(17) 0.85508(17) 0.74417(11) 0.0315(4) Uani 1 1 d . . . . .
H10U H -0.101207 0.891744 0.773171 0.038 Uiso 1 1 calc R . . A .
H10V H -0.040509 0.904105 0.701894 0.038 Uiso 1 1 calc R . . . .
C111 C -0.0463(3) 0.6757(3) 0.8034(3) 0.131(2) Uani 1 1 d . . . . .
H11A H 0.026486 0.645322 0.819261 0.196 Uiso 1 1 calc GR . . A .
H11B H -0.061429 0.617875 0.798124 0.196 Uiso 1 1 calc GR . . . .
H11C H -0.106359 0.713121 0.833450 0.196 Uiso 1 1 calc GR . . . .
C112 C 0.00518(15) 1.00795(13) 0.79394(8) 0.0207(4) Uani 1 1 d . . . . .
H11D H 0.025910 1.069108 0.787674 0.025 Uiso 1 1 calc R . . . .
H11E H -0.063844 1.035542 0.773975 0.025 Uiso 1 1 calc R . . . .
C113 C -0.02317(17) 0.96751(14) 0.86419(9) 0.0262(4) Uani 1 1 d . . . . .
H11F H 0.045827 0.935415 0.884825 0.031 Uiso 1 1 calc R . . . .
H11G H -0.052089 0.911450 0.871431 0.031 Uiso 1 1 calc R . . . .
C114 C -0.11232(17) 1.06040(15) 0.89254(9) 0.0264(4) Uani 1 1 d . . . . .
H11H H -0.081541 1.114802 0.886279 0.032 Uiso 1 1 calc R . . . .
H11I H -0.179179 1.094483 0.869915 0.032 Uiso 1 1 calc R . . . .
C115 C -0.14909(18) 1.02554(16) 0.96227(9) 0.0318(4) Uani 1 1 d . . . . .
H11J H -0.179872 0.971802 0.968824 0.048 Uiso 1 1 calc GR . . . .
H11K H -0.207225 1.087794 0.977772 0.048 Uiso 1 1 calc GR . . . .
H11L H -0.083900 0.994528 0.985215 0.048 Uiso 1 1 calc GR . . . .
C110 C -0.0424(2) 0.7533(2) 0.74113(18) 0.0671(10) Uani 1 1 d . . . A -1
H11M H -0.110567 0.773307 0.722140 0.080 Uiso 1 1 calc R . . A -1
H11N H 0.024203 0.716573 0.712831 0.080 Uiso 1 1 calc R . . A -1


_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 F1 1.6779(10) . ?
Al1 O1 1.7238(12) . ?
Al1 O2 1.7438(11) . ?
Al1 O3 1.7226(11) . ?
F11 C11 1.3449(18) . ?
F12 C12 1.3381(18) . ?
F13 C13 1.3376(18) . ?
F14 C14 1.3370(19) . ?
F15 C15 1.3470(18) . ?
F21 C21 1.3481(18) . ?
F22 C22 1.3404(19) . ?
F23 C23 1.3365(18) . ?
F24 C24 1.3461(19) . ?
F25 C25 1.3431(19) . ?
F31 C31 1.3439(18) . ?
F32 C32 1.3439(18) . ?
F33 C33 1.3409(18) . ?
F34 C34 1.3445(18) . ?
F35 C35 1.3400(18) . ?
F41 C41 1.3342(18) . ?
F42 C42 1.3392(19) . ?
F43 C43 1.3464(19) . ?
F44 C44 1.3398(19) . ?
F45 C45 1.3491(19) . ?
F51 C51 1.3511(19) . ?
F52 C52 1.342(2) . ?
F53 C53 1.340(2) . ?
F54 C54 1.342(2) . ?
F55 C55 1.3465(19) . ?
F61 C61 1.3458(19) . ?
F62 C62 1.3445(19) . ?
F63 C63 1.337(2) . ?
F64 C64 1.338(2) . ?
F65 C65 1.3468(19) . ?
F71 C71 1.3455(18) . ?
F72 C72 1.3456(18) . ?
F73 C73 1.3377(19) . ?
F74 C74 1.3423(18) . ?
F75 C75 1.3430(18) . ?
F81 C81 1.3439(18) . ?
F82 C82 1.3407(19) . ?
F83 C83 1.3391(18) . ?
F84 C84 1.3395(19) . ?
F85 C85 1.3411(18) . ?
F91 C91 1.3470(18) . ?
F92 C92 1.3394(18) . ?
F93 C93 1.3354(18) . ?
F94 C94 1.3426(19) . ?
F95 C95 1.3405(18) . ?
O1 C1 1.3664(19) . ?
O2 C2 1.3715(18) . ?
O3 C3 1.3698(18) . ?
C1 C10 1.560(2) . ?
C1 C20 1.555(2) . ?
C1 C30 1.560(2) . ?
C2 C40 1.556(2) . ?
C2 C50 1.547(2) . ?
C2 C60 1.569(2) . ?
C3 C70 1.549(2) . ?
C3 C80 1.566(2) . ?
C3 C90 1.552(2) . ?
C10 C11 1.399(2) . ?
C10 C15 1.386(2) . ?
C11 C12 1.378(2) . ?
C12 C13 1.378(2) . ?
C13 C14 1.374(2) . ?
C14 C15 1.384(2) . ?
C20 C21 1.395(2) . ?
C20 C25 1.387(2) . ?
C21 C22 1.376(2) . ?
C22 C23 1.376(2) . ?
C23 C24 1.375(2) . ?
C24 C25 1.391(2) . ?
C30 C31 1.390(2) . ?
C30 C35 1.394(2) . ?
C31 C32 1.388(2) . ?
C32 C33 1.372(2) . ?
C33 C34 1.379(2) . ?
C34 C35 1.376(2) . ?
C40 C41 1.394(2) . ?
C40 C45 1.394(2) . ?
C41 C42 1.388(2) . ?
C42 C43 1.372(2) . ?
C43 C44 1.378(3) . ?
C44 C45 1.378(2) . ?
C50 C51 1.389(2) . ?
C50 C55 1.396(2) . ?
C51 C52 1.380(3) . ?
C52 C53 1.372(3) . ?
C53 C54 1.379(3) . ?
C54 C55 1.368(3) . ?
C60 C61 1.396(2) . ?
C60 C65 1.388(2) . ?
C61 C62 1.382(2) . ?
C62 C63 1.368(3) . ?
C63 C64 1.378(3) . ?
C64 C65 1.378(2) . ?
C70 C71 1.396(2) . ?
C70 C75 1.389(2) . ?
C71 C72 1.374(2) . ?
C72 C73 1.378(2) . ?
C73 C74 1.373(2) . ?
C74 C75 1.392(2) . ?
C80 C81 1.391(2) . ?
C80 C85 1.390(2) . ?
C81 C82 1.383(2) . ?
C82 C83 1.377(2) . ?
C83 C84 1.375(2) . ?
C84 C85 1.383(2) . ?
C90 C91 1.394(2) . ?
C90 C95 1.391(2) . ?
C91 C92 1.375(2) . ?
C92 C93 1.383(2) . ?
C93 C94 1.374(2) . ?
C94 C95 1.388(2) . ?
N1 C100 1.519(2) . ?
N1 C104 1.523(2) . ?
N1 C108 1.521(2) . ?
N1 C112 1.526(2) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.522(2) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.531(3) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.522(3) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C104 C105 1.520(2) . ?
C105 H10L 0.9900 . ?
C105 H10M 0.9900 . ?
C105 C106 1.536(3) . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C106 C107 1.521(3) . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C108 C109 1.522(3) . ?
C109 H10U 0.9900 . ?
C109 H10V 0.9900 . ?
C109 C110 1.519(3) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 C110 1.501(6) . ?
C112 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 C113 1.520(2) . ?
C113 H11F 0.9900 . ?
C113 H11G 0.9900 . ?
C113 C114 1.527(2) . ?
C114 H11H 0.9900 . ?
C114 H11I 0.9900 . ?
C114 C115 1.518(3) . ?
C115 H11J 0.9800 . ?
C115 H11K 0.9800 . ?
C115 H11L 0.9800 . ?
C110 H11M 0.9900 . ?
C110 H11N 0.9900 . ?

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
F1 Al1 O1 108.36(5) . . ?
F1 Al1 O2 106.81(5) . . ?
F1 Al1 O3 111.65(5) . . ?
O1 Al1 O2 111.54(6) . . ?
O3 Al1 O1 106.81(6) . . ?
O3 Al1 O2 111.68(6) . . ?
C1 O1 Al1 157.87(10) . . ?
C2 O2 Al1 146.99(10) . . ?
C3 O3 Al1 153.37(10) . . ?
O1 C1 C10 106.67(12) . . ?
O1 C1 C20 113.63(13) . . ?
O1 C1 C30 107.72(12) . . ?
C10 C1 C30 114.17(12) . . ?
C20 C1 C10 103.58(12) . . ?
C20 C1 C30 111.10(12) . . ?
O2 C2 C40 111.14(12) . . ?
O2 C2 C50 105.86(13) . . ?
O2 C2 C60 112.77(13) . . ?
C40 C2 C60 102.00(12) . . ?
C50 C2 C40 112.32(13) . . ?
C50 C2 C60 112.93(13) . . ?
O3 C3 C70 108.06(12) . . ?
O3 C3 C80 107.66(12) . . ?
O3 C3 C90 110.37(12) . . ?
C70 C3 C80 111.83(12) . . ?
C70 C3 C90 113.57(12) . . ?
C90 C3 C80 105.20(12) . . ?
C11 C10 C1 116.82(14) . . ?
C15 C10 C1 128.00(14) . . ?
C15 C10 C11 115.13(14) . . ?
F11 C11 C10 120.52(14) . . ?
F11 C11 C12 116.15(14) . . ?
C12 C11 C10 123.27(15) . . ?
F12 C12 C11 120.17(15) . . ?
F12 C12 C13 120.31(14) . . ?
C11 C12 C13 119.51(14) . . ?
F13 C13 C12 120.80(15) . . ?
F13 C13 C14 120.03(15) . . ?
C14 C13 C12 119.16(15) . . ?
F14 C14 C13 119.72(15) . . ?
F14 C14 C15 119.92(15) . . ?
C13 C14 C15 120.36(15) . . ?
F15 C15 C10 121.43(14) . . ?
F15 C15 C14 116.03(14) . . ?
C14 C15 C10 122.54(15) . . ?
C21 C20 C1 119.15(14) . . ?
C25 C20 C1 125.47(14) . . ?
C25 C20 C21 115.31(14) . . ?
F21 C21 C20 119.25(14) . . ?
F21 C21 C22 116.85(14) . . ?
C22 C21 C20 123.85(15) . . ?
F22 C22 C21 120.44(15) . . ?
F22 C22 C23 120.40(15) . . ?
C21 C22 C23 119.15(15) . . ?
F23 C23 C22 120.25(16) . . ?
F23 C23 C24 120.59(15) . . ?
C24 C23 C22 119.16(15) . . ?
F24 C24 C23 119.92(15) . . ?
F24 C24 C25 119.33(15) . . ?
C23 C24 C25 120.75(15) . . ?
F25 C25 C20 122.86(14) . . ?
F25 C25 C24 115.40(14) . . ?
C20 C25 C24 121.73(15) . . ?
C31 C30 C1 127.81(14) . . ?
C31 C30 C35 114.47(14) . . ?
C35 C30 C1 117.16(13) . . ?
F31 C31 C30 122.74(14) . . ?
F31 C31 C32 114.72(14) . . ?
C32 C31 C30 122.53(14) . . ?
F32 C32 C31 119.52(14) . . ?
F32 C32 C33 119.81(14) . . ?
C33 C32 C31 120.66(15) . . ?
F33 C33 C32 120.96(15) . . ?
F33 C33 C34 120.24(15) . . ?
C32 C33 C34 118.79(14) . . ?
F34 C34 C33 120.26(14) . . ?
F34 C34 C35 120.31(15) . . ?
C35 C34 C33 119.43(15) . . ?
F35 C35 C30 119.34(14) . . ?
F35 C35 C34 116.56(14) . . ?
C34 C35 C30 124.08(15) . . ?
C41 C40 C2 124.58(14) . . ?
C45 C40 C2 120.08(14) . . ?
C45 C40 C41 115.08(15) . . ?
F41 C41 C40 122.93(14) . . ?
F41 C41 C42 115.13(14) . . ?
C42 C41 C40 121.95(15) . . ?
F42 C42 C41 119.48(15) . . ?
F42 C42 C43 119.90(15) . . ?
C43 C42 C41 120.62(16) . . ?
F43 C43 C42 120.35(16) . . ?
F43 C43 C44 120.25(16) . . ?
C42 C43 C44 119.39(15) . . ?
F44 C44 C43 120.40(15) . . ?
F44 C44 C45 120.52(16) . . ?
C45 C44 C43 119.08(15) . . ?
F45 C45 C40 119.24(14) . . ?
F45 C45 C44 116.88(14) . . ?
C44 C45 C40 123.88(15) . . ?
C51 C50 C2 125.37(14) . . ?
C51 C50 C55 114.56(15) . . ?
C55 C50 C2 119.22(14) . . ?
F51 C51 C50 121.61(15) . . ?
F51 C51 C52 115.51(15) . . ?
C52 C51 C50 122.86(16) . . ?
F52 C52 C51 119.89(17) . . ?
F52 C52 C53 119.91(17) . . ?
C53 C52 C51 120.18(16) . . ?
F53 C53 C52 120.66(17) . . ?
F53 C53 C54 120.35(17) . . ?
C52 C53 C54 118.96(17) . . ?
F54 C54 C53 119.67(16) . . ?
F54 C54 C55 120.53(16) . . ?
C55 C54 C53 119.73(16) . . ?
F55 C55 C50 119.43(15) . . ?
F55 C55 C54 117.00(15) . . ?
C54 C55 C50 123.57(15) . . ?
C61 C60 C2 127.84(15) . . ?
C65 C60 C2 117.15(14) . . ?
C65 C60 C61 114.83(15) . . ?
F61 C61 C60 122.45(15) . . ?
F61 C61 C62 115.11(14) . . ?
C62 C61 C60 122.43(16) . . ?
F62 C62 C61 119.84(16) . . ?
F62 C62 C63 119.74(16) . . ?
C63 C62 C61 120.41(16) . . ?
F63 C63 C62 120.00(17) . . ?
F63 C63 C64 120.74(17) . . ?
C62 C63 C64 119.25(16) . . ?
F64 C64 C63 120.27(16) . . ?
F64 C64 C65 120.37(16) . . ?
C63 C64 C65 119.36(16) . . ?
F65 C65 C60 120.12(15) . . ?
F65 C65 C64 116.17(15) . . ?
C64 C65 C60 123.65(16) . . ?
C71 C70 C3 117.43(13) . . ?
C75 C70 C3 127.03(14) . . ?
C75 C70 C71 115.29(14) . . ?
F71 C71 C70 119.85(14) . . ?
F71 C71 C72 116.69(14) . . ?
C72 C71 C70 123.42(15) . . ?
F72 C72 C71 120.33(15) . . ?
F72 C72 C73 119.97(14) . . ?
C71 C72 C73 119.70(15) . . ?
F73 C73 C72 120.50(15) . . ?
F73 C73 C74 120.44(15) . . ?
C74 C73 C72 119.05(15) . . ?
F74 C74 C73 119.67(15) . . ?
F74 C74 C75 119.86(15) . . ?
C73 C74 C75 120.47(15) . . ?
F75 C75 C70 122.30(14) . . ?
F75 C75 C74 115.63(14) . . ?
C70 C75 C74 122.07(15) . . ?
C81 C80 C3 127.54(14) . . ?
C85 C80 C3 117.22(13) . . ?
C85 C80 C81 115.23(14) . . ?
F81 C81 C80 121.72(14) . . ?
F81 C81 C82 115.69(14) . . ?
C82 C81 C80 122.59(15) . . ?
F82 C82 C81 120.02(15) . . ?
F82 C82 C83 119.92(14) . . ?
C83 C82 C81 120.06(15) . . ?
F83 C83 C82 119.85(15) . . ?
F83 C83 C84 120.84(15) . . ?
C84 C83 C82 119.30(15) . . ?
F84 C84 C83 120.04(14) . . ?
F84 C84 C85 120.43(15) . . ?
C83 C84 C85 119.51(15) . . ?
F85 C85 C80 120.33(14) . . ?
F85 C85 C84 116.44(14) . . ?
C84 C85 C80 123.20(15) . . ?
C91 C90 C3 120.24(14) . . ?
C95 C90 C3 124.42(14) . . ?
C95 C90 C91 115.23(14) . . ?
F91 C91 C90 119.06(14) . . ?
F91 C91 C92 117.23(14) . . ?
C92 C91 C90 123.71(15) . . ?
F92 C92 C91 120.42(15) . . ?
F92 C92 C93 120.12(14) . . ?
C91 C92 C93 119.45(15) . . ?
F93 C93 C92 120.52(15) . . ?
F93 C93 C94 120.69(15) . . ?
C94 C93 C92 118.79(15) . . ?
F94 C94 C93 119.83(14) . . ?
F94 C94 C95 119.30(15) . . ?
C93 C94 C95 120.87(15) . . ?
F95 C95 C90 123.52(14) . . ?
F95 C95 C94 114.57(14) . . ?
C94 C95 C90 121.91(15) . . ?
C100 N1 C104 110.74(14) . . ?
C100 N1 C108 106.13(12) . . ?
C100 N1 C112 111.42(13) . . ?
C104 N1 C112 106.17(12) . . ?
C108 N1 C104 111.45(13) . . ?
C108 N1 C112 111.02(14) . . ?
N1 C100 H10A 108.3 . . ?
N1 C100 H10B 108.3 . . ?
N1 C100 C101 115.86(14) . . ?
H10A C100 H10B 107.4 . . ?
C101 C100 H10A 108.3 . . ?
C101 C100 H10B 108.3 . . ?
C100 C101 H10C 109.6 . . ?
C100 C101 H10D 109.6 . . ?
C100 C101 C102 110.20(15) . . ?
H10C C101 H10D 108.1 . . ?
C102 C101 H10C 109.6 . . ?
C102 C101 H10D 109.6 . . ?
C101 C102 H10E 108.8 . . ?
C101 C102 H10F 108.8 . . ?
H10E C102 H10F 107.7 . . ?
C103 C102 C101 113.80(17) . . ?
C103 C102 H10E 108.8 . . ?
C103 C102 H10F 108.8 . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N1 C104 H10J 108.3 . . ?
N1 C104 H10K 108.3 . . ?
H10J C104 H10K 107.4 . . ?
C105 C104 N1 115.87(14) . . ?
C105 C104 H10J 108.3 . . ?
C105 C104 H10K 108.3 . . ?
C104 C105 H10L 109.6 . . ?
C104 C105 H10M 109.6 . . ?
C104 C105 C106 110.27(14) . . ?
H10L C105 H10M 108.1 . . ?
C106 C105 H10L 109.6 . . ?
C106 C105 H10M 109.6 . . ?
C105 C106 H10N 108.7 . . ?
C105 C106 H10O 108.7 . . ?
H10N C106 H10O 107.6 . . ?
C107 C106 C105 114.12(16) . . ?
C107 C106 H10N 108.7 . . ?
C107 C106 H10O 108.7 . . ?
C106 C107 H10P 109.5 . . ?
C106 C107 H10Q 109.5 . . ?
C106 C107 H10R 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
N1 C108 H10S 108.4 . . ?
N1 C108 H10T 108.4 . . ?
N1 C108 C109 115.69(15) . . ?
H10S C108 H10T 107.4 . . ?
C109 C108 H10S 108.4 . . ?
C109 C108 H10T 108.4 . . ?
C108 C109 H10U 109.4 . . ?
C108 C109 H10V 109.4 . . ?
H10U C109 H10V 108.0 . . ?
C110 C109 C108 110.97(18) . . ?
C110 C109 H10U 109.4 . . ?
C110 C109 H10V 109.4 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C111 H11A 109.5 . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
N1 C112 H11D 108.3 . . ?
N1 C112 H11E 108.3 . . ?
H11D C112 H11E 107.4 . . ?
C113 C112 N1 116.04(14) . . ?
C113 C112 H11D 108.3 . . ?
C113 C112 H11E 108.3 . . ?
C112 C113 H11F 109.7 . . ?
C112 C113 H11G 109.7 . . ?
C112 C113 C114 109.70(14) . . ?
H11F C113 H11G 108.2 . . ?
C114 C113 H11F 109.7 . . ?
C114 C113 H11G 109.7 . . ?
C113 C114 H11H 109.0 . . ?
C113 C114 H11I 109.0 . . ?
H11H C114 H11I 107.8 . . ?
C115 C114 C113 112.91(15) . . ?
C115 C114 H11H 109.0 . . ?
C115 C114 H11I 109.0 . . ?
C114 C115 H11J 109.5 . . ?
C114 C115 H11K 109.5 . . ?
C114 C115 H11L 109.5 . . ?
H11J C115 H11K 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C109 C110 H11M 108.6 . . ?
C109 C110 H11N 108.6 . . ?
C111 C110 C109 114.9(3) . . ?
C111 C110 H11M 108.6 . . ?
C111 C110 H11N 108.6 . . ?
H11M C110 H11N 107.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 185.4 26.3 ?
2 0.459 0.776 0.700 17.6 1.1 ?
3 0.541 0.224 0.300 17.6 1.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane / Hexane'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1818687'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C63 H13 Ag Al F46 N O4'
_chemical_formula_sum            'C63 H13 Ag Al F46 N O4'
_chemical_formula_weight         1856.59

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'
Ag Ag -0.8971 1.1015 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.7732(3)
_cell_length_b                   24.2075(7)
_cell_length_c                   21.9598(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.5680(10)
_cell_angle_gamma                90
_cell_volume                     6258.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9818
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      2.50

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_F_000             3616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.527
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0701 before and 0.0527 after correction. The Ratio of minimum to maximum transmission is 0.9401. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            356555
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.413
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14369
_reflns_number_gt                12790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+6.8281P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00083(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14369
_refine_ls_number_parameters     1056
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0709
_refine_ls_wR_factor_gt          0.0682
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.25061(14) 0.02880(7) 0.83638(7) 0.0131(3) Uani 1 1 d . . . . .
C10 C 0.19231(14) -0.02383(7) 0.86210(7) 0.0139(3) Uani 1 1 d . . . . .
C11 C 0.07666(15) -0.03428(7) 0.85757(8) 0.0157(3) Uani 1 1 d . . . . .
C12 C 0.02783(15) -0.08101(8) 0.88278(8) 0.0179(3) Uani 1 1 d . . . . .
C13 C 0.09336(16) -0.11885(7) 0.91357(8) 0.0196(4) Uani 1 1 d . . . . .
C14 C 0.20854(17) -0.11047(7) 0.91826(8) 0.0195(4) Uani 1 1 d . . . . .
C15 C 0.25563(15) -0.06390(7) 0.89274(8) 0.0167(3) Uani 1 1 d . . . . .
C30 C 0.33221(14) 0.01420(7) 0.78399(8) 0.0147(3) Uani 1 1 d . . . . .
C35 C 0.32468(15) -0.03345(8) 0.74896(8) 0.0181(3) Uani 1 1 d . . . . .
C34 C 0.39255(17) -0.04273(8) 0.69879(8) 0.0226(4) Uani 1 1 d . . . . .
C33 C 0.47062(16) -0.00383(9) 0.68145(8) 0.0241(4) Uani 1 1 d . . . . .
C32 C 0.47890(15) 0.04457(8) 0.71378(8) 0.0209(4) Uani 1 1 d . . . . .
C31 C 0.40955(15) 0.05339(7) 0.76303(8) 0.0169(3) Uani 1 1 d . . . . .
C20 C 0.31032(14) 0.05534(7) 0.89321(8) 0.0145(3) Uani 1 1 d . . . . .
C25 C 0.42543(15) 0.05496(8) 0.90777(8) 0.0176(3) Uani 1 1 d . . . . .
C24 C 0.46961(16) 0.08089(8) 0.95900(8) 0.0205(4) Uani 1 1 d . . . . .
C23 C 0.39864(17) 0.10772(8) 0.99855(8) 0.0211(4) Uani 1 1 d . . . . .
C22 C 0.28392(16) 0.10808(8) 0.98656(8) 0.0189(4) Uani 1 1 d . . . . .
C21 C 0.24125(15) 0.08144(7) 0.93568(8) 0.0159(3) Uani 1 1 d . . . . .
C2 C 0.07666(14) 0.06019(7) 0.63343(7) 0.0138(3) Uani 1 1 d . . . . .
C40 C -0.04134(14) 0.08667(7) 0.62020(7) 0.0147(3) Uani 1 1 d . . . . .
C45 C -0.05004(15) 0.14356(7) 0.62751(7) 0.0154(3) Uani 1 1 d . . . . .
C44 C -0.14754(16) 0.17280(8) 0.61410(8) 0.0184(4) Uani 1 1 d . . . . .
C43 C -0.24284(15) 0.14547(8) 0.59370(8) 0.0210(4) Uani 1 1 d . . . . .
C42 C -0.23848(15) 0.08912(9) 0.58553(8) 0.0208(4) Uani 1 1 d . . . . .
C41 C -0.13846(15) 0.06079(7) 0.59824(8) 0.0173(3) Uani 1 1 d . . . . .
C50 C 0.07577(15) -0.00375(7) 0.63110(8) 0.0154(3) Uani 1 1 d . . . . .
C51 C 0.00886(15) -0.03117(8) 0.67365(8) 0.0182(4) Uani 1 1 d . . . . .
C52 C 0.00910(17) -0.08746(8) 0.68101(9) 0.0223(4) Uani 1 1 d . . . . .
C53 C 0.07821(18) -0.11933(8) 0.64485(9) 0.0244(4) Uani 1 1 d . . . . .
C54 C 0.14519(18) -0.09462(8) 0.60255(8) 0.0225(4) Uani 1 1 d . . . . .
C55 C 0.14435(16) -0.03745(7) 0.59621(8) 0.0185(4) Uani 1 1 d . . . . .
C60 C 0.15742(14) 0.08452(7) 0.58441(7) 0.0139(3) Uani 1 1 d . . . . .
C61 C 0.12466(15) 0.08726(7) 0.52331(8) 0.0173(3) Uani 1 1 d . . . . .
C62 C 0.19068(16) 0.11046(8) 0.47865(8) 0.0198(4) Uani 1 1 d . . . . .
C63 C 0.29615(16) 0.13088(8) 0.49323(9) 0.0214(4) Uani 1 1 d . . . . .
C64 C 0.33346(15) 0.12778(8) 0.55248(9) 0.0220(4) Uani 1 1 d . . . . .
C65 C 0.26498(15) 0.10527(8) 0.59692(8) 0.0185(4) Uani 1 1 d . . . . .
C3 C -0.09250(14) 0.15220(7) 0.81909(7) 0.0116(3) Uani 1 1 d . . . . .
C90 C -0.05382(14) 0.18653(7) 0.87575(7) 0.0127(3) Uani 1 1 d . . . . .
C91 C 0.05723(15) 0.19957(7) 0.89108(7) 0.0145(3) Uani 1 1 d . . . . .
C92 C 0.08482(15) 0.23448(7) 0.93928(8) 0.0178(3) Uani 1 1 d . . . . .
C93 C 0.00083(16) 0.25722(7) 0.97418(8) 0.0185(4) Uani 1 1 d . . . . .
C94 C -0.11088(16) 0.24472(7) 0.96092(8) 0.0170(3) Uani 1 1 d . . . . .
C95 C -0.13572(14) 0.21015(7) 0.91303(8) 0.0142(3) Uani 1 1 d . . . . .
C80 C -0.15558(14) 0.09897(7) 0.83792(7) 0.0126(3) Uani 1 1 d . . . . .
C81 C -0.15964(15) 0.07631(7) 0.89599(8) 0.0149(3) Uani 1 1 d . . . . .
C82 C -0.21177(15) 0.02622(7) 0.90774(8) 0.0173(3) Uani 1 1 d . . . . .
C83 C -0.26117(15) -0.00339(7) 0.86143(9) 0.0179(3) Uani 1 1 d . . . . .
C84 C -0.25688(14) 0.01707(7) 0.80287(8) 0.0171(3) Uani 1 1 d . . . . .
C85 C -0.20502(14) 0.06707(7) 0.79207(8) 0.0144(3) Uani 1 1 d . . . . .
C70 C -0.16944(14) 0.19419(7) 0.78343(7) 0.0132(3) Uani 1 1 d . . . . .
C71 C -0.28702(15) 0.19299(7) 0.77623(8) 0.0160(3) Uani 1 1 d . . . . .
C72 C -0.34562(15) 0.23345(8) 0.74439(8) 0.0212(4) Uani 1 1 d . . . . .
C73 C -0.28957(17) 0.27841(8) 0.72096(9) 0.0227(4) Uani 1 1 d . . . . .
C74 C -0.17362(16) 0.28192(7) 0.72883(8) 0.0196(4) Uani 1 1 d . . . . .
C75 C -0.11566(15) 0.24026(7) 0.75883(8) 0.0150(3) Uani 1 1 d . . . . .
C4 C 0.47766(17) 0.23126(8) 0.92358(9) 0.0249(4) Uani 1 1 d . . . . .
C9 C 0.2981(3) 0.25685(13) 0.62789(13) 0.0569(8) Uani 1 1 d . . . . .
H60A H 0.258417 0.247687 0.589779 0.085 Uiso 1 1 calc R U . . .
H60B H 0.354208 0.285897 0.620280 0.085 Uiso 1 1 calc R U . . .
H60C H 0.336749 0.223892 0.643668 0.085 Uiso 1 1 calc R U . . .
C8 C 0.2147(2) 0.27669(10) 0.67328(11) 0.0387(5) Uani 1 1 d . . . . .
H61A H 0.174858 0.309607 0.656981 0.046 Uiso 1 1 calc R U . . .
H61B H 0.157383 0.247545 0.680390 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3164(2) 0.34479(9) 0.73173(11) 0.0355(5) Uani 1 1 d . . . . .
H62A H 0.258539 0.372007 0.718328 0.043 Uiso 1 1 calc R U . . .
H62B H 0.381830 0.347170 0.703906 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3541(3) 0.35718(11) 0.79583(14) 0.0532(8) Uani 1 1 d . . . . .
H63A H 0.386532 0.394431 0.797650 0.080 Uiso 1 1 calc R U . . .
H63B H 0.288748 0.354968 0.823020 0.080 Uiso 1 1 calc R U . . .
H63C H 0.411637 0.330211 0.808646 0.080 Uiso 1 1 calc R U . . .
O1 O 0.17273(10) 0.06610(5) 0.81486(5) 0.0151(2) Uani 1 1 d . . . . .
O2 O 0.11251(10) 0.07289(5) 0.69133(5) 0.0151(2) Uani 1 1 d . . . . .
O3 O -0.00630(10) 0.13736(5) 0.78107(5) 0.0130(2) Uani 1 1 d . . . . .
O4 O 0.26971(14) 0.29067(6) 0.73019(7) 0.0328(3) Uani 1 1 d . . . . .
F11 F 0.00530(9) -0.00119(5) 0.82714(5) 0.0232(2) Uani 1 1 d . . . . .
F12 F -0.08376(9) -0.08975(5) 0.87572(6) 0.0277(3) Uani 1 1 d . . . . .
F13 F 0.04601(10) -0.16420(5) 0.93698(5) 0.0279(3) Uani 1 1 d . . . . .
F14 F 0.27404(10) -0.14793(5) 0.94671(5) 0.0288(3) Uani 1 1 d . . . . .
F15 F 0.36932(9) -0.05874(5) 0.89620(5) 0.0234(2) Uani 1 1 d . . . . .
F35 F 0.24913(10) -0.07366(5) 0.76074(5) 0.0243(2) Uani 1 1 d . . . . .
F34 F 0.38153(11) -0.08984(5) 0.66723(5) 0.0324(3) Uani 1 1 d . . . . .
F33 F 0.53686(11) -0.01285(6) 0.63336(6) 0.0350(3) Uani 1 1 d . . . . .
F32 F 0.55203(10) 0.08381(5) 0.69640(5) 0.0282(3) Uani 1 1 d . . . . .
F31 F 0.41876(9) 0.10239(4) 0.79115(5) 0.0204(2) Uani 1 1 d . . . . .
F25 F 0.50159(9) 0.02931(5) 0.87262(5) 0.0213(2) Uani 1 1 d . . . . .
F24 F 0.58186(9) 0.08014(6) 0.96954(5) 0.0307(3) Uani 1 1 d . . . . .
F23 F 0.44091(10) 0.13317(5) 1.04797(5) 0.0303(3) Uani 1 1 d . . . . .
F22 F 0.21312(10) 0.13320(5) 1.02513(5) 0.0264(2) Uani 1 1 d . . . . .
F21 F 0.12780(9) 0.08006(5) 0.93021(5) 0.0197(2) Uani 1 1 d . . . . .
F45 F 0.04075(9) 0.17315(4) 0.64558(5) 0.0186(2) Uani 1 1 d . . . . .
F44 F -0.14799(10) 0.22799(5) 0.61874(5) 0.0250(2) Uani 1 1 d . . . . .
F43 F -0.33770(9) 0.17363(5) 0.58079(6) 0.0303(3) Uani 1 1 d . . . . .
F42 F -0.32897(10) 0.06209(5) 0.56401(6) 0.0299(3) Uani 1 1 d . . . . .
F41 F -0.14039(9) 0.00649(5) 0.58597(5) 0.0233(2) Uani 1 1 d . . . . .
F51 F -0.06348(9) -0.00221(5) 0.70782(5) 0.0230(2) Uani 1 1 d . . . . .
F52 F -0.05922(11) -0.11144(5) 0.72167(6) 0.0333(3) Uani 1 1 d . . . . .
F53 F 0.07732(13) -0.17452(5) 0.65018(6) 0.0361(3) Uani 1 1 d . . . . .
F54 F 0.21162(12) -0.12526(5) 0.56659(6) 0.0341(3) Uani 1 1 d . . . . .
F55 F 0.21469(11) -0.01750(5) 0.55363(5) 0.0281(3) Uani 1 1 d . . . . .
F61 F 0.02518(10) 0.06519(5) 0.50525(5) 0.0266(3) Uani 1 1 d . . . . .
F62 F 0.15232(10) 0.11338(6) 0.42104(5) 0.0316(3) Uani 1 1 d . . . . .
F63 F 0.36135(10) 0.15368(5) 0.45041(5) 0.0313(3) Uani 1 1 d . . . . .
F64 F 0.43633(10) 0.14733(6) 0.56729(6) 0.0355(3) Uani 1 1 d . . . . .
F65 F 0.31115(9) 0.10412(6) 0.65271(5) 0.0309(3) Uani 1 1 d . . . . .
F91 F 0.14618(8) 0.17970(4) 0.86042(5) 0.0180(2) Uani 1 1 d . . . . .
F92 F 0.19402(9) 0.24605(5) 0.95132(5) 0.0263(3) Uani 1 1 d . . . . .
F93 F 0.02763(10) 0.29100(5) 1.02033(5) 0.0282(3) Uani 1 1 d . . . . .
F94 F -0.19449(9) 0.26589(4) 0.99453(5) 0.0216(2) Uani 1 1 d . . . . .
F95 F -0.24619(8) 0.19809(4) 0.90358(5) 0.0178(2) Uani 1 1 d . . . . .
F81 F -0.11236(9) 0.10137(4) 0.94465(4) 0.0188(2) Uani 1 1 d . . . . .
F82 F -0.21303(10) 0.00668(5) 0.96500(5) 0.0251(2) Uani 1 1 d . . . . .
F83 F -0.31266(9) -0.05147(4) 0.87276(5) 0.0242(2) Uani 1 1 d . . . . .
F84 F -0.30388(9) -0.01164(4) 0.75689(5) 0.0231(2) Uani 1 1 d . . . . .
F85 F -0.20574(9) 0.08551(4) 0.73449(4) 0.0171(2) Uani 1 1 d . . . . .
F71 F -0.35090(8) 0.15288(4) 0.80044(5) 0.0193(2) Uani 1 1 d . . . . .
F72 F -0.45872(9) 0.22924(5) 0.73640(6) 0.0309(3) Uani 1 1 d . . . . .
F73 F -0.34617(11) 0.31739(5) 0.69012(6) 0.0348(3) Uani 1 1 d . . . . .
F74 F -0.11679(10) 0.32515(5) 0.70645(5) 0.0274(3) Uani 1 1 d . . . . .
F75 F -0.00339(8) 0.24692(4) 0.76496(5) 0.0175(2) Uani 1 1 d . . . . .
F1 F 0.21311(9) 0.16153(4) 0.74650(5) 0.0179(2) Uani 1 1 d . . . . .
Al1 Al 0.12053(4) 0.10896(2) 0.75862(2) 0.01012(10) Uani 1 1 d . . . . .
Ag1 Ag 0.32888(3) 0.22418(2) 0.79697(2) 0.01864(6) Uani 0.85 1 d . . P A 1
N1 N 0.43188(15) 0.22239(8) 0.87898(8) 0.0287(4) Uani 1 1 d . . . . .
C5 C 0.53577(19) 0.24316(11) 0.98104(10) 0.0339(5) Uani 1 1 d . . . . .
H59A H 0.575535 0.278604 0.977951 0.051 Uiso 1 1 calc R U . . .
H59B H 0.590788 0.213811 0.989970 0.051 Uiso 1 1 calc R U . . .
H59C H 0.480040 0.245078 1.013832 0.051 Uiso 1 1 calc R U . . .
Ag0A Ag 0.3368(4) 0.21504(19) 0.7960(2) 0.0919(17) Uani 0.15 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.368(2) . ?
C1 C30 1.547(2) . ?
C1 C10 1.556(2) . ?
C1 C20 1.564(2) . ?
C10 C11 1.388(2) . ?
C10 C15 1.393(2) . ?
C11 F11 1.335(2) . ?
C11 C12 1.387(2) . ?
C12 F12 1.338(2) . ?
C12 C13 1.372(3) . ?
C13 F13 1.336(2) . ?
C13 C14 1.374(3) . ?
C14 F14 1.341(2) . ?
C14 C15 1.378(3) . ?
C15 F15 1.346(2) . ?
C30 C35 1.389(3) . ?
C30 C31 1.396(2) . ?
C35 F35 1.345(2) . ?
C35 C34 1.386(3) . ?
C34 F34 1.340(2) . ?
C34 C33 1.372(3) . ?
C33 F33 1.337(2) . ?
C33 C32 1.373(3) . ?
C32 F32 1.340(2) . ?
C32 C31 1.378(3) . ?
C31 F31 1.341(2) . ?
C20 C25 1.389(2) . ?
C20 C21 1.395(2) . ?
C25 F25 1.341(2) . ?
C25 C24 1.385(3) . ?
C24 F24 1.340(2) . ?
C24 C23 1.374(3) . ?
C23 F23 1.339(2) . ?
C23 C22 1.373(3) . ?
C22 F22 1.340(2) . ?
C22 C21 1.380(3) . ?
C21 F21 1.340(2) . ?
C2 O2 1.3706(19) . ?
C2 C50 1.549(2) . ?
C2 C40 1.555(2) . ?
C2 C60 1.559(2) . ?
C40 C41 1.386(2) . ?
C40 C45 1.390(2) . ?
C45 F45 1.344(2) . ?
C45 C44 1.378(2) . ?
C44 F44 1.340(2) . ?
C44 C43 1.374(3) . ?
C43 F43 1.336(2) . ?
C43 C42 1.377(3) . ?
C42 F42 1.333(2) . ?
C42 C41 1.389(3) . ?
C41 F41 1.342(2) . ?
C50 C55 1.384(3) . ?
C50 C51 1.396(3) . ?
C51 F51 1.339(2) . ?
C51 C52 1.372(3) . ?
C52 F52 1.340(2) . ?
C52 C53 1.379(3) . ?
C53 F53 1.341(2) . ?
C53 C54 1.363(3) . ?
C54 F54 1.341(2) . ?
C54 C55 1.391(3) . ?
C55 F55 1.345(2) . ?
C60 C65 1.387(2) . ?
C60 C61 1.394(2) . ?
C61 F61 1.344(2) . ?
C61 C62 1.377(3) . ?
C62 F62 1.341(2) . ?
C62 C63 1.371(3) . ?
C63 F63 1.339(2) . ?
C63 C64 1.371(3) . ?
C64 F64 1.337(2) . ?
C64 C65 1.384(3) . ?
C65 F65 1.336(2) . ?
C3 O3 1.3684(19) . ?
C3 C80 1.546(2) . ?
C3 C90 1.561(2) . ?
C3 C70 1.566(2) . ?
C90 C91 1.383(2) . ?
C90 C95 1.394(2) . ?
C91 F91 1.3399(19) . ?
C91 C92 1.390(2) . ?
C92 F92 1.340(2) . ?
C92 C93 1.372(3) . ?
C93 F93 1.338(2) . ?
C93 C94 1.378(3) . ?
C94 F94 1.338(2) . ?
C94 C95 1.373(2) . ?
C95 F95 1.347(2) . ?
C80 C81 1.389(2) . ?
C80 C85 1.392(2) . ?
C81 F81 1.3446(19) . ?
C81 C82 1.385(2) . ?
C82 F82 1.344(2) . ?
C82 C83 1.369(3) . ?
C83 F83 1.337(2) . ?
C83 C84 1.379(3) . ?
C84 F84 1.341(2) . ?
C84 C85 1.377(2) . ?
C85 F85 1.3409(19) . ?
C70 C71 1.392(2) . ?
C70 C75 1.394(2) . ?
C71 F71 1.341(2) . ?
C71 C72 1.384(3) . ?
C72 F72 1.345(2) . ?
C72 C73 1.375(3) . ?
C73 F73 1.336(2) . ?
C73 C74 1.377(3) . ?
C74 F74 1.338(2) . ?
C74 C75 1.381(2) . ?
C75 F75 1.337(2) . ?
C4 N1 1.134(3) . ?
C4 C5 1.458(3) . ?
C9 C8 1.486(4) . ?
C9 H60A 0.9800 . ?
C9 H60B 0.9800 . ?
C9 H60C 0.9800 . ?
C8 O4 1.442(3) . ?
C8 H61A 0.9900 . ?
C8 H61B 0.9900 . ?
C6 O4 1.421(3) . ?
C6 C7 1.502(4) . ?
C6 H62A 0.9900 . ?
C6 H62B 0.9900 . ?
C7 H63A 0.9800 . ?
C7 H63B 0.9800 . ?
C7 H63C 0.9800 . ?
O1 Al1 1.7216(12) . ?
O2 Al1 1.7182(12) . ?
O3 Al1 1.7204(12) . ?
O4 Ag1 2.2818(15) . ?
O4 Ag0A 2.458(5) . ?
F1 Al1 1.6983(11) . ?
F1 Ag0A 2.224(4) . ?
F1 Ag1 2.3144(11) . ?
Ag1 N1 2.1615(18) . ?
N1 Ag0A 2.137(5) . ?
C5 H59A 0.9800 . ?
C5 H59B 0.9800 . ?
C5 H59C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C30 108.24(13) . . ?
O1 C1 C10 111.68(13) . . ?
C30 C1 C10 111.25(14) . . ?
O1 C1 C20 107.39(13) . . ?
C30 C1 C20 114.18(13) . . ?
C10 C1 C20 104.07(13) . . ?
C11 C10 C15 115.33(16) . . ?
C11 C10 C1 124.02(15) . . ?
C15 C10 C1 120.65(15) . . ?
F11 C11 C12 115.33(15) . . ?
F11 C11 C10 122.59(15) . . ?
C12 C11 C10 122.04(16) . . ?
F12 C12 C13 119.88(16) . . ?
F12 C12 C11 119.55(16) . . ?
C13 C12 C11 120.55(17) . . ?
F13 C13 C12 120.23(17) . . ?
F13 C13 C14 120.50(17) . . ?
C12 C13 C14 119.23(17) . . ?
F14 C14 C13 119.86(17) . . ?
F14 C14 C15 120.73(17) . . ?
C13 C14 C15 119.41(16) . . ?
F15 C15 C14 117.20(15) . . ?
F15 C15 C10 119.33(16) . . ?
C14 C15 C10 123.42(17) . . ?
C35 C30 C31 114.83(16) . . ?
C35 C30 C1 124.39(16) . . ?
C31 C30 C1 120.12(16) . . ?
F35 C35 C34 115.04(16) . . ?
F35 C35 C30 122.21(16) . . ?
C34 C35 C30 122.74(17) . . ?
F34 C34 C33 120.13(17) . . ?
F34 C34 C35 119.70(18) . . ?
C33 C34 C35 120.17(18) . . ?
F33 C33 C34 120.31(18) . . ?
F33 C33 C32 120.59(18) . . ?
C34 C33 C32 119.10(17) . . ?
F32 C32 C33 120.01(17) . . ?
F32 C32 C31 120.08(18) . . ?
C33 C32 C31 119.89(17) . . ?
F31 C31 C32 116.90(16) . . ?
F31 C31 C30 119.95(15) . . ?
C32 C31 C30 123.16(17) . . ?
C25 C20 C21 115.03(16) . . ?
C25 C20 C1 127.62(15) . . ?
C21 C20 C1 117.33(15) . . ?
F25 C25 C24 115.43(16) . . ?
F25 C25 C20 121.79(16) . . ?
C24 C25 C20 122.78(17) . . ?
F24 C24 C23 120.14(16) . . ?
F24 C24 C25 119.74(17) . . ?
C23 C24 C25 120.12(17) . . ?
F23 C23 C22 120.61(17) . . ?
F23 C23 C24 120.40(17) . . ?
C22 C23 C24 118.99(17) . . ?
F22 C22 C23 119.88(16) . . ?
F22 C22 C21 119.99(17) . . ?
C23 C22 C21 120.10(17) . . ?
F21 C21 C22 116.01(15) . . ?
F21 C21 C20 121.06(15) . . ?
C22 C21 C20 122.88(16) . . ?
O2 C2 C50 104.88(13) . . ?
O2 C2 C40 110.32(13) . . ?
C50 C2 C40 113.58(14) . . ?
O2 C2 C60 111.81(14) . . ?
C50 C2 C60 111.02(14) . . ?
C40 C2 C60 105.39(13) . . ?
C41 C40 C45 115.23(16) . . ?
C41 C40 C2 127.68(16) . . ?
C45 C40 C2 116.96(15) . . ?
F45 C45 C44 116.60(16) . . ?
F45 C45 C40 120.20(15) . . ?
C44 C45 C40 123.12(17) . . ?
F44 C44 C43 120.08(16) . . ?
F44 C44 C45 119.99(17) . . ?
C43 C44 C45 119.88(17) . . ?
F43 C43 C44 120.11(18) . . ?
F43 C43 C42 120.65(18) . . ?
C44 C43 C42 119.22(17) . . ?
F42 C42 C43 120.13(17) . . ?
F42 C42 C41 120.13(18) . . ?
C43 C42 C41 119.72(17) . . ?
F41 C41 C40 121.65(16) . . ?
F41 C41 C42 115.51(16) . . ?
C40 C41 C42 122.80(17) . . ?
C55 C50 C51 115.24(16) . . ?
C55 C50 C2 127.11(16) . . ?
C51 C50 C2 117.18(15) . . ?
F51 C51 C52 117.03(17) . . ?
F51 C51 C50 119.51(16) . . ?
C52 C51 C50 123.39(18) . . ?
F52 C52 C51 120.54(18) . . ?
F52 C52 C53 120.19(17) . . ?
C51 C52 C53 119.24(18) . . ?
F53 C53 C54 120.13(18) . . ?
F53 C53 C52 120.14(18) . . ?
C54 C53 C52 119.71(17) . . ?
F54 C54 C53 120.23(17) . . ?
F54 C54 C55 119.68(18) . . ?
C53 C54 C55 120.09(18) . . ?
F55 C55 C50 122.67(16) . . ?
F55 C55 C54 115.02(16) . . ?
C50 C55 C54 122.31(18) . . ?
C65 C60 C61 114.62(16) . . ?
C65 C60 C2 124.19(15) . . ?
C61 C60 C2 121.19(15) . . ?
F61 C61 C62 116.66(15) . . ?
F61 C61 C60 119.81(16) . . ?
C62 C61 C60 123.51(17) . . ?
F62 C62 C63 119.79(16) . . ?
F62 C62 C61 120.40(16) . . ?
C63 C62 C61 119.80(17) . . ?
F63 C63 C64 120.56(17) . . ?
F63 C63 C62 120.59(17) . . ?
C64 C63 C62 118.85(17) . . ?
F64 C64 C63 119.49(17) . . ?
F64 C64 C65 120.02(17) . . ?
C63 C64 C65 120.48(17) . . ?
F65 C65 C64 114.86(16) . . ?
F65 C65 C60 122.44(16) . . ?
C64 C65 C60 122.69(16) . . ?
O3 C3 C80 107.80(13) . . ?
O3 C3 C90 114.45(13) . . ?
C80 C3 C90 111.58(13) . . ?
O3 C3 C70 107.10(13) . . ?
C80 C3 C70 113.44(13) . . ?
C90 C3 C70 102.46(13) . . ?
C91 C90 C95 114.90(15) . . ?
C91 C90 C3 125.68(15) . . ?
C95 C90 C3 119.26(15) . . ?
F91 C91 C90 122.50(15) . . ?
F91 C91 C92 115.02(15) . . ?
C90 C91 C92 122.49(16) . . ?
F92 C92 C93 120.09(16) . . ?
F92 C92 C91 119.60(16) . . ?
C93 C92 C91 120.31(16) . . ?
F93 C93 C92 120.16(16) . . ?
F93 C93 C94 120.79(16) . . ?
C92 C93 C94 119.05(16) . . ?
F94 C94 C95 120.23(16) . . ?
F94 C94 C93 120.35(16) . . ?
C95 C94 C93 119.42(16) . . ?
F95 C95 C94 116.62(15) . . ?
F95 C95 C90 119.54(15) . . ?
C94 C95 C90 123.82(16) . . ?
C81 C80 C85 115.28(15) . . ?
C81 C80 C3 126.56(15) . . ?
C85 C80 C3 117.87(14) . . ?
F81 C81 C82 115.32(15) . . ?
F81 C81 C80 122.25(15) . . ?
C82 C81 C80 122.42(16) . . ?
F82 C82 C83 120.15(16) . . ?
F82 C82 C81 119.46(16) . . ?
C83 C82 C81 120.39(16) . . ?
F83 C83 C82 120.51(16) . . ?
F83 C83 C84 120.45(16) . . ?
C82 C83 C84 119.04(16) . . ?
F84 C84 C85 120.41(16) . . ?
F84 C84 C83 119.83(16) . . ?
C85 C84 C83 119.76(16) . . ?
F85 C85 C84 117.15(15) . . ?
F85 C85 C80 119.75(15) . . ?
C84 C85 C80 123.08(16) . . ?
C71 C70 C75 115.32(15) . . ?
C71 C70 C3 127.79(15) . . ?
C75 C70 C3 116.77(15) . . ?
F71 C71 C72 115.72(16) . . ?
F71 C71 C70 122.07(15) . . ?
C72 C71 C70 122.20(17) . . ?
F72 C72 C73 119.28(16) . . ?
F72 C72 C71 120.02(17) . . ?
C73 C72 C71 120.70(17) . . ?
F73 C73 C72 120.65(18) . . ?
F73 C73 C74 120.60(18) . . ?
C72 C73 C74 118.73(17) . . ?
F74 C74 C73 120.06(16) . . ?
F74 C74 C75 119.98(17) . . ?
C73 C74 C75 119.95(17) . . ?
F75 C75 C74 116.31(16) . . ?
F75 C75 C70 120.64(15) . . ?
C74 C75 C70 123.02(16) . . ?
N1 C4 C5 179.4(2) . . ?
C8 C9 H60A 109.5 . . ?
C8 C9 H60B 109.5 . . ?
H60A C9 H60B 109.5 . . ?
C8 C9 H60C 109.5 . . ?
H60A C9 H60C 109.5 . . ?
H60B C9 H60C 109.5 . . ?
O4 C8 C9 111.3(2) . . ?
O4 C8 H61A 109.4 . . ?
C9 C8 H61A 109.4 . . ?
O4 C8 H61B 109.4 . . ?
C9 C8 H61B 109.4 . . ?
H61A C8 H61B 108.0 . . ?
O4 C6 C7 108.5(2) . . ?
O4 C6 H62A 110.0 . . ?
C7 C6 H62A 110.0 . . ?
O4 C6 H62B 110.0 . . ?
C7 C6 H62B 110.0 . . ?
H62A C6 H62B 108.4 . . ?
C6 C7 H63A 109.5 . . ?
C6 C7 H63B 109.5 . . ?
H63A C7 H63B 109.5 . . ?
C6 C7 H63C 109.5 . . ?
H63A C7 H63C 109.5 . . ?
H63B C7 H63C 109.5 . . ?
C1 O1 Al1 151.51(11) . . ?
C2 O2 Al1 157.76(11) . . ?
C3 O3 Al1 158.54(11) . . ?
C6 O4 C8 114.03(17) . . ?
C6 O4 Ag1 121.31(13) . . ?
C8 O4 Ag1 121.53(13) . . ?
C6 O4 Ag0A 123.43(17) . . ?
C8 O4 Ag0A 118.26(16) . . ?
Al1 F1 Ag0A 141.07(13) . . ?
Al1 F1 Ag1 142.35(6) . . ?
F1 Al1 O2 106.01(6) . . ?
F1 Al1 O3 107.80(6) . . ?
O2 Al1 O3 114.15(6) . . ?
F1 Al1 O1 109.81(6) . . ?
O2 Al1 O1 109.09(6) . . ?
O3 Al1 O1 109.87(6) . . ?
N1 Ag1 O4 135.62(6) . . ?
N1 Ag1 F1 135.13(6) . . ?
O4 Ag1 F1 88.85(5) . . ?
C4 N1 Ag0A 173.3(2) . . ?
C4 N1 Ag1 166.88(18) . . ?
C4 C5 H59A 109.5 . . ?
C4 C5 H59B 109.5 . . ?
H59A C5 H59B 109.5 . . ?
C4 C5 H59C 109.5 . . ?
H59A C5 H59C 109.5 . . ?
H59B C5 H59C 109.5 . . ?
N1 Ag0A F1 143.1(2) . . ?
N1 Ag0A O4 127.0(2) . . ?
F1 Ag0A O4 86.66(16) . . ?

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
O1 C1 C10 C11 6.7(2) . . . . ?
C30 C1 C10 C11 -114.34(18) . . . . ?
C20 C1 C10 C11 122.25(17) . . . . ?
O1 C1 C10 C15 -172.31(15) . . . . ?
C30 C1 C10 C15 66.6(2) . . . . ?
C20 C1 C10 C15 -56.76(19) . . . . ?
C15 C10 C11 F11 -176.78(16) . . . . ?
C1 C10 C11 F11 4.2(3) . . . . ?
C15 C10 C11 C12 1.0(3) . . . . ?
C1 C10 C11 C12 -178.04(16) . . . . ?
F11 C11 C12 F12 -0.4(2) . . . . ?
C10 C11 C12 F12 -178.31(16) . . . . ?
F11 C11 C12 C13 178.10(16) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
F12 C12 C13 F13 -0.6(3) . . . . ?
C11 C12 C13 F13 -179.02(16) . . . . ?
F12 C12 C13 C14 177.31(16) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
F13 C13 C14 F14 -0.2(3) . . . . ?
C12 C13 C14 F14 -178.09(16) . . . . ?
F13 C13 C14 C15 178.77(16) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
F14 C14 C15 F15 1.8(3) . . . . ?
C13 C14 C15 F15 -177.15(16) . . . . ?
F14 C14 C15 C10 179.33(16) . . . . ?
C13 C14 C15 C10 0.3(3) . . . . ?
C11 C10 C15 F15 176.16(15) . . . . ?
C1 C10 C15 F15 -4.7(2) . . . . ?
C11 C10 C15 C14 -1.3(3) . . . . ?
C1 C10 C15 C14 177.82(16) . . . . ?
O1 C1 C30 C35 -100.39(19) . . . . ?
C10 C1 C30 C35 22.7(2) . . . . ?
C20 C1 C30 C35 140.08(17) . . . . ?
O1 C1 C30 C31 69.89(19) . . . . ?
C10 C1 C30 C31 -167.05(15) . . . . ?
C20 C1 C30 C31 -49.6(2) . . . . ?
C31 C30 C35 F35 -175.71(15) . . . . ?
C1 C30 C35 F35 -5.0(3) . . . . ?
C31 C30 C35 C34 3.1(3) . . . . ?
C1 C30 C35 C34 173.80(17) . . . . ?
F35 C35 C34 F34 -1.7(3) . . . . ?
C30 C35 C34 F34 179.47(17) . . . . ?
F35 C35 C34 C33 178.25(17) . . . . ?
C30 C35 C34 C33 -0.6(3) . . . . ?
F34 C34 C33 F33 -0.6(3) . . . . ?
C35 C34 C33 F33 179.46(17) . . . . ?
F34 C34 C33 C32 178.77(17) . . . . ?
C35 C34 C33 C32 -1.2(3) . . . . ?
F33 C33 C32 F32 1.5(3) . . . . ?
C34 C33 C32 F32 -177.86(17) . . . . ?
F33 C33 C32 C31 179.62(17) . . . . ?
C34 C33 C32 C31 0.2(3) . . . . ?
F32 C32 C31 F31 0.7(2) . . . . ?
C33 C32 C31 F31 -177.43(16) . . . . ?
F32 C32 C31 C30 -179.39(16) . . . . ?
C33 C32 C31 C30 2.5(3) . . . . ?
C35 C30 C31 F31 175.90(15) . . . . ?
C1 C30 C31 F31 4.7(2) . . . . ?
C35 C30 C31 C32 -4.0(3) . . . . ?
C1 C30 C31 C32 -175.20(16) . . . . ?
O1 C1 C20 C25 -136.73(17) . . . . ?
C30 C1 C20 C25 -16.7(2) . . . . ?
C10 C1 C20 C25 104.74(19) . . . . ?
O1 C1 C20 C21 45.08(19) . . . . ?
C30 C1 C20 C21 165.08(15) . . . . ?
C10 C1 C20 C21 -73.45(18) . . . . ?
C21 C20 C25 F25 177.08(16) . . . . ?
C1 C20 C25 F25 -1.1(3) . . . . ?
C21 C20 C25 C24 -3.1(3) . . . . ?
C1 C20 C25 C24 178.67(17) . . . . ?
F25 C25 C24 F24 1.5(3) . . . . ?
C20 C25 C24 F24 -178.29(17) . . . . ?
F25 C25 C24 C23 -179.08(17) . . . . ?
C20 C25 C24 C23 1.1(3) . . . . ?
F24 C24 C23 F23 -0.2(3) . . . . ?
C25 C24 C23 F23 -179.57(17) . . . . ?
F24 C24 C23 C22 179.72(17) . . . . ?
C25 C24 C23 C22 0.3(3) . . . . ?
F23 C23 C22 F22 -1.3(3) . . . . ?
C24 C23 C22 F22 178.85(17) . . . . ?
F23 C23 C22 C21 -179.64(17) . . . . ?
C24 C23 C22 C21 0.5(3) . . . . ?
F22 C22 C21 F21 -3.6(2) . . . . ?
C23 C22 C21 F21 174.75(16) . . . . ?
F22 C22 C21 C20 178.87(16) . . . . ?
C23 C22 C21 C20 -2.7(3) . . . . ?
C25 C20 C21 F21 -173.43(15) . . . . ?
C1 C20 C21 F21 5.0(2) . . . . ?
C25 C20 C21 C22 3.9(3) . . . . ?
C1 C20 C21 C22 -177.65(16) . . . . ?
O2 C2 C40 C41 -128.02(18) . . . . ?
C50 C2 C40 C41 -10.6(2) . . . . ?
C60 C2 C40 C41 111.13(19) . . . . ?
O2 C2 C40 C45 56.25(19) . . . . ?
C50 C2 C40 C45 173.66(14) . . . . ?
C60 C2 C40 C45 -64.60(18) . . . . ?
C41 C40 C45 F45 -176.64(14) . . . . ?
C2 C40 C45 F45 -0.4(2) . . . . ?
C41 C40 C45 C44 0.0(2) . . . . ?
C2 C40 C45 C44 176.25(15) . . . . ?
F45 C45 C44 F44 0.7(2) . . . . ?
C40 C45 C44 F44 -175.99(15) . . . . ?
F45 C45 C44 C43 178.18(15) . . . . ?
C40 C45 C44 C43 1.4(3) . . . . ?
F44 C44 C43 F43 -2.7(3) . . . . ?
C45 C44 C43 F43 179.83(16) . . . . ?
F44 C44 C43 C42 175.87(16) . . . . ?
C45 C44 C43 C42 -1.6(3) . . . . ?
F43 C43 C42 F42 0.6(3) . . . . ?
C44 C43 C42 F42 -177.95(16) . . . . ?
F43 C43 C42 C41 178.90(16) . . . . ?
C44 C43 C42 C41 0.3(3) . . . . ?
C45 C40 C41 F41 176.47(15) . . . . ?
C2 C40 C41 F41 0.7(3) . . . . ?
C45 C40 C41 C42 -1.3(3) . . . . ?
C2 C40 C41 C42 -177.09(16) . . . . ?
F42 C42 C41 F41 1.5(2) . . . . ?
C43 C42 C41 F41 -176.71(16) . . . . ?
F42 C42 C41 C40 179.44(16) . . . . ?
C43 C42 C41 C40 1.2(3) . . . . ?
O2 C2 C50 C55 -114.09(18) . . . . ?
C40 C2 C50 C55 125.38(18) . . . . ?
C60 C2 C50 C55 6.8(2) . . . . ?
O2 C2 C50 C51 57.58(19) . . . . ?
C40 C2 C50 C51 -62.95(19) . . . . ?
C60 C2 C50 C51 178.50(15) . . . . ?
C55 C50 C51 F51 -177.41(15) . . . . ?
C2 C50 C51 F51 9.9(2) . . . . ?
C55 C50 C51 C52 -0.3(3) . . . . ?
C2 C50 C51 C52 -173.00(17) . . . . ?
F51 C51 C52 F52 -1.2(3) . . . . ?
C50 C51 C52 F52 -178.34(16) . . . . ?
F51 C51 C52 C53 176.97(16) . . . . ?
C50 C51 C52 C53 -0.2(3) . . . . ?
F52 C52 C53 F53 0.0(3) . . . . ?
C51 C52 C53 F53 -178.15(17) . . . . ?
F52 C52 C53 C54 178.30(18) . . . . ?
C51 C52 C53 C54 0.1(3) . . . . ?
F53 C53 C54 F54 -0.9(3) . . . . ?
C52 C53 C54 F54 -179.13(18) . . . . ?
F53 C53 C54 C55 178.71(17) . . . . ?
C52 C53 C54 C55 0.4(3) . . . . ?
C51 C50 C55 F55 -179.33(16) . . . . ?
C2 C50 C55 F55 -7.5(3) . . . . ?
C51 C50 C55 C54 0.9(3) . . . . ?
C2 C50 C55 C54 172.72(17) . . . . ?
F54 C54 C55 F55 -1.2(3) . . . . ?
C53 C54 C55 F55 179.23(17) . . . . ?
F54 C54 C55 C50 178.58(17) . . . . ?
C53 C54 C55 C50 -1.0(3) . . . . ?
O2 C2 C60 C65 13.8(2) . . . . ?
C50 C2 C60 C65 -102.93(19) . . . . ?
C40 C2 C60 C65 133.68(17) . . . . ?
O2 C2 C60 C61 -165.66(15) . . . . ?
C50 C2 C60 C61 77.6(2) . . . . ?
C40 C2 C60 C61 -45.8(2) . . . . ?
C65 C60 C61 F61 175.79(16) . . . . ?
C2 C60 C61 F61 -4.7(3) . . . . ?
C65 C60 C61 C62 -2.4(3) . . . . ?
C2 C60 C61 C62 177.14(17) . . . . ?
F61 C61 C62 F62 4.0(3) . . . . ?
C60 C61 C62 F62 -177.78(17) . . . . ?
F61 C61 C62 C63 -176.23(17) . . . . ?
C60 C61 C62 C63 2.0(3) . . . . ?
F62 C62 C63 F63 -0.1(3) . . . . ?
C61 C62 C63 F63 -179.85(18) . . . . ?
F62 C62 C63 C64 179.61(18) . . . . ?
C61 C62 C63 C64 -0.2(3) . . . . ?
F63 C63 C64 F64 -0.6(3) . . . . ?
C62 C63 C64 F64 179.73(18) . . . . ?
F63 C63 C64 C65 178.61(18) . . . . ?
C62 C63 C64 C65 -1.1(3) . . . . ?
F64 C64 C65 F65 -1.4(3) . . . . ?
C63 C64 C65 F65 179.43(18) . . . . ?
F64 C64 C65 C60 179.77(17) . . . . ?
C63 C64 C65 C60 0.6(3) . . . . ?
C61 C60 C65 F65 -177.68(17) . . . . ?
C2 C60 C65 F65 2.8(3) . . . . ?
C61 C60 C65 C64 1.1(3) . . . . ?
C2 C60 C65 C64 -178.42(17) . . . . ?
O3 C3 C90 C91 -3.8(2) . . . . ?
C80 C3 C90 C91 118.98(17) . . . . ?
C70 C3 C90 C91 -119.32(17) . . . . ?
O3 C3 C90 C95 171.41(14) . . . . ?
C80 C3 C90 C95 -65.84(19) . . . . ?
C70 C3 C90 C95 55.86(18) . . . . ?
C95 C90 C91 F91 179.07(15) . . . . ?
C3 C90 C91 F91 -5.6(3) . . . . ?
C95 C90 C91 C92 -1.2(2) . . . . ?
C3 C90 C91 C92 174.13(16) . . . . ?
F91 C91 C92 F92 0.6(2) . . . . ?
C90 C91 C92 F92 -179.14(16) . . . . ?
F91 C91 C92 C93 -179.76(16) . . . . ?
C90 C91 C92 C93 0.5(3) . . . . ?
F92 C92 C93 F93 0.0(3) . . . . ?
C91 C92 C93 F93 -179.68(16) . . . . ?
F92 C92 C93 C94 179.99(16) . . . . ?
C91 C92 C93 C94 0.3(3) . . . . ?
F93 C93 C94 F94 -0.6(3) . . . . ?
C92 C93 C94 F94 179.38(16) . . . . ?
F93 C93 C94 C95 179.64(16) . . . . ?
C92 C93 C94 C95 -0.4(3) . . . . ?
F94 C94 C95 F95 -1.8(2) . . . . ?
C93 C94 C95 F95 177.92(15) . . . . ?
F94 C94 C95 C90 179.82(15) . . . . ?
C93 C94 C95 C90 -0.4(3) . . . . ?
C91 C90 C95 F95 -177.11(14) . . . . ?
C3 C90 C95 F95 7.2(2) . . . . ?
C91 C90 C95 C94 1.2(2) . . . . ?
C3 C90 C95 C94 -174.48(16) . . . . ?
O3 C3 C80 C81 113.65(18) . . . . ?
C90 C3 C80 C81 -12.8(2) . . . . ?
C70 C3 C80 C81 -127.94(17) . . . . ?
O3 C3 C80 C85 -59.87(19) . . . . ?
C90 C3 C80 C85 173.65(14) . . . . ?
C70 C3 C80 C85 58.54(19) . . . . ?
C85 C80 C81 F81 177.86(15) . . . . ?
C3 C80 C81 F81 4.2(3) . . . . ?
C85 C80 C81 C82 -1.6(2) . . . . ?
C3 C80 C81 C82 -175.28(16) . . . . ?
F81 C81 C82 F82 0.7(2) . . . . ?
C80 C81 C82 F82 -179.80(15) . . . . ?
F81 C81 C82 C83 -178.96(15) . . . . ?
C80 C81 C82 C83 0.5(3) . . . . ?
F82 C82 C83 F83 1.1(3) . . . . ?
C81 C82 C83 F83 -179.26(16) . . . . ?
F82 C82 C83 C84 -178.79(16) . . . . ?
C81 C82 C83 C84 0.9(3) . . . . ?
F83 C83 C84 F84 -0.5(3) . . . . ?
C82 C83 C84 F84 179.37(16) . . . . ?
F83 C83 C84 C85 179.03(15) . . . . ?
C82 C83 C84 C85 -1.1(3) . . . . ?
F84 C84 C85 F85 1.1(2) . . . . ?
C83 C84 C85 F85 -178.47(15) . . . . ?
F84 C84 C85 C80 179.47(15) . . . . ?
C83 C84 C85 C80 -0.1(3) . . . . ?
C81 C80 C85 F85 179.75(15) . . . . ?
C3 C80 C85 F85 -6.0(2) . . . . ?
C81 C80 C85 C84 1.4(2) . . . . ?
C3 C80 C85 C84 175.63(15) . . . . ?
O3 C3 C70 C71 130.22(17) . . . . ?
C80 C3 C70 C71 11.4(2) . . . . ?
C90 C3 C70 C71 -109.02(18) . . . . ?
O3 C3 C70 C75 -54.02(18) . . . . ?
C80 C3 C70 C75 -172.83(14) . . . . ?
C90 C3 C70 C75 66.74(17) . . . . ?
C75 C70 C71 F71 -176.20(15) . . . . ?
C3 C70 C71 F71 -0.4(3) . . . . ?
C75 C70 C71 C72 2.9(2) . . . . ?
C3 C70 C71 C72 178.70(16) . . . . ?
F71 C71 C72 F72 -3.8(3) . . . . ?
C70 C71 C72 F72 177.11(16) . . . . ?
F71 C71 C72 C73 175.84(16) . . . . ?
C70 C71 C72 C73 -3.3(3) . . . . ?
F72 C72 C73 F73 -0.5(3) . . . . ?
C71 C72 C73 F73 179.86(17) . . . . ?
F72 C72 C73 C74 -179.25(17) . . . . ?
C71 C72 C73 C74 1.2(3) . . . . ?
F73 C73 C74 F74 1.2(3) . . . . ?
C72 C73 C74 F74 179.90(17) . . . . ?
F73 C73 C74 C75 -177.56(17) . . . . ?
C72 C73 C74 C75 1.1(3) . . . . ?
F74 C74 C75 F75 1.7(2) . . . . ?
C73 C74 C75 F75 -179.56(16) . . . . ?
F74 C74 C75 C70 179.77(16) . . . . ?
C73 C74 C75 C70 -1.5(3) . . . . ?
C71 C70 C75 F75 177.49(15) . . . . ?
C3 C70 C75 F75 1.2(2) . . . . ?
C71 C70 C75 C74 -0.5(2) . . . . ?
C3 C70 C75 C74 -176.82(15) . . . . ?
C30 C1 O1 Al1 -5.3(3) . . . . ?
C10 C1 O1 Al1 -128.1(2) . . . . ?
C20 C1 O1 Al1 118.4(2) . . . . ?
C50 C2 O2 Al1 -144.8(3) . . . . ?
C40 C2 O2 Al1 -22.1(4) . . . . ?
C60 C2 O2 Al1 94.8(3) . . . . ?
C80 C3 O3 Al1 -69.8(3) . . . . ?
C90 C3 O3 Al1 55.0(4) . . . . ?
C70 C3 O3 Al1 167.8(2) . . . . ?
C7 C6 O4 C8 171.2(2) . . . . ?
C7 C6 O4 Ag1 -28.5(3) . . . . ?
C7 C6 O4 Ag0A -32.6(3) . . . . ?
C9 C8 O4 C6 83.8(3) . . . . ?
C9 C8 O4 Ag1 -76.4(2) . . . . ?
C9 C8 O4 Ag0A -73.8(3) . . . . ?
Ag0A F1 Al1 O2 -151.6(2) . . . . ?
Ag1 F1 Al1 O2 -160.55(9) . . . . ?
Ag0A F1 Al1 O3 85.7(2) . . . . ?
Ag1 F1 Al1 O3 76.84(11) . . . . ?
Ag0A F1 Al1 O1 -33.9(2) . . . . ?
Ag1 F1 Al1 O1 -42.84(12) . . . . ?
C2 O2 Al1 F1 -83.6(3) . . . . ?
C2 O2 Al1 O3 34.9(3) . . . . ?
C2 O2 Al1 O1 158.2(3) . . . . ?
C3 O3 Al1 F1 -105.9(3) . . . . ?
C3 O3 Al1 O2 136.6(3) . . . . ?
C3 O3 Al1 O1 13.7(3) . . . . ?
C1 O1 Al1 F1 -66.6(2) . . . . ?
C1 O1 Al1 O2 49.2(3) . . . . ?
C1 O1 Al1 O3 175.0(2) . . . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_koegelj180823_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1866467'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
julius.koegel@gmx.de
e.lork@uni-bremen.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H5 Al F45 N O3'
_chemical_formula_sum            'C62 H5 Al F45 N O3'
_chemical_formula_weight         1693.65
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   22.4236(10)
_cell_length_b                   24.0454(11)
_cell_length_c                   29.5270(14)
_cell_angle_alpha                91.684(2)
_cell_angle_beta                 111.560(2)
_cell_angle_gamma                98.389(2)
_cell_volume                     14588.4(12)
_cell_formula_units_Z            10
_cell_measurement_reflns_used    9305
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1046 before and 0.0728 after correction. The Ratio of minimum to maximum transmission is 0.9236. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8260
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            553523
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.221
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                36443
_reflns_number_total             51367
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5041
_refine_ls_number_reflns         51367
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0614
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+50.5308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C465) \\sim Ueq, Uanis(F183) \\sim Ueq, Uanis(C444) \\sim Ueq: with sigma
of 0.004 and sigma for terminal atoms of 0.008
3.a Aromatic/amide H refined with riding coordinates:
 C470(H470), C471(H471), C472(H472), C473(H473), C474(H474), C490(H490),
 C491(H491), C492(H492), C493(H493), C494(H494), C500(H500), C501(H501),
 C502(H502), C503(H503), C504(H504), C480(H480), C481(H481), C482(H482),
 C483(H483), C484(H484), C510(H510), C511(H511), C512(H512), C513(H513),
 C514(H514)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.85158(5) 0.82822(5) 0.58797(4) 0.0115(2) Uani 1 1 d . . . . .
F21 F 0.88708(11) 0.70648(9) 0.64528(8) 0.0240(5) Uani 1 1 d . . . . .
F22 F 0.97109(14) 0.63689(11) 0.67667(10) 0.0371(7) Uani 1 1 d . . . . .
F23 F 1.06628(15) 0.65599(13) 0.76780(11) 0.0495(8) Uani 1 1 d . . . . .
F24 F 1.07471(13) 0.74818(12) 0.82622(9) 0.0388(7) Uani 1 1 d . . . . .
F25 F 0.99145(12) 0.81845(10) 0.79669(8) 0.0293(6) Uani 1 1 d . . . . .
F31 F 0.84107(11) 0.87879(10) 0.76059(9) 0.0239(5) Uani 1 1 d . . . . .
F32 F 0.89965(14) 0.97758(10) 0.80645(10) 0.0359(7) Uani 1 1 d . . . . .
F33 F 1.01516(16) 1.02695(11) 0.80338(10) 0.0503(9) Uani 1 1 d . . . . .
F34 F 1.07117(13) 0.97180(12) 0.75201(10) 0.0442(8) Uani 1 1 d . . . . .
F35 F 1.01355(11) 0.87096(11) 0.70495(9) 0.0276(6) Uani 1 1 d . . . . .
F41 F 0.78656(10) 0.86971(9) 0.65356(8) 0.0176(5) Uani 1 1 d . . . . .
F42 F 0.66443(11) 0.83792(10) 0.64573(9) 0.0280(6) Uani 1 1 d . . . . .
F43 F 0.63067(12) 0.74237(11) 0.68425(10) 0.0354(7) Uani 1 1 d . . . . .
F44 F 0.72411(12) 0.68037(10) 0.73196(9) 0.0290(6) Uani 1 1 d . . . . .
F45 F 0.84525(11) 0.71162(9) 0.74155(8) 0.0204(5) Uani 1 1 d . . . . .
F51 F 0.80495(12) 0.82412(10) 0.46740(9) 0.0284(6) Uani 1 1 d . . . . .
F52 F 0.77829(15) 0.83427(13) 0.37414(10) 0.0498(8) Uani 1 1 d . . . . .
F53 F 0.8369(2) 0.77980(15) 0.32434(10) 0.0759(12) Uani 1 1 d . . . . .
F54 F 0.9296(2) 0.71830(14) 0.37306(12) 0.0685(11) Uani 1 1 d . . . . .
F55 F 0.96552(14) 0.71454(11) 0.46972(10) 0.0372(7) Uani 1 1 d . . . . .
F61 F 0.79140(11) 0.69925(10) 0.50275(8) 0.0235(5) Uani 1 1 d . . . . .
F62 F 0.76725(13) 0.59498(11) 0.52670(10) 0.0385(7) Uani 1 1 d . . . . .
F63 F 0.86662(16) 0.53797(10) 0.57105(10) 0.0458(8) Uani 1 1 d . . . . .
F64 F 0.99096(15) 0.58700(11) 0.58791(11) 0.0459(8) Uani 1 1 d . . . . .
F65 F 1.01726(12) 0.69207(10) 0.56702(10) 0.0321(6) Uani 1 1 d . . . . .
F71 F 0.99316(11) 0.76284(10) 0.62841(8) 0.0238(5) Uani 1 1 d . . . . .
F72 F 1.10803(12) 0.82749(11) 0.67685(10) 0.0334(6) Uani 1 1 d . . . . .
F73 F 1.16428(12) 0.90005(11) 0.62927(11) 0.0411(7) Uani 1 1 d . . . . .
F74 F 1.09813(13) 0.91015(11) 0.53255(11) 0.0409(7) Uani 1 1 d . . . . .
F75 F 0.98688(11) 0.84744(10) 0.48364(9) 0.0260(6) Uani 1 1 d . . . . .
F81 F 0.76384(11) 1.03465(9) 0.51182(8) 0.0201(5) Uani 1 1 d . . . . .
F82 F 0.74481(12) 1.04515(10) 0.41868(9) 0.0287(6) Uani 1 1 d . . . . .
F83 F 0.80276(14) 0.98495(11) 0.37220(9) 0.0372(7) Uani 1 1 d . . . . .
F84 F 0.89162(13) 0.92208(10) 0.42472(9) 0.0293(6) Uani 1 1 d . . . . .
F85 F 0.91234(11) 0.91035(9) 0.51773(8) 0.0192(5) Uani 1 1 d . . . . .
F91 F 0.96892(11) 0.90319(9) 0.61611(8) 0.0211(5) Uani 1 1 d . . . . .
F92 F 1.08586(11) 0.96345(11) 0.66023(9) 0.0280(6) Uani 1 1 d . . . . .
F93 F 1.10458(11) 1.07788(11) 0.66893(9) 0.0305(6) Uani 1 1 d . . . . .
F94 F 1.00077(12) 1.13163(10) 0.62750(9) 0.0296(6) Uani 1 1 d . . . . .
F95 F 0.88101(11) 1.07211(9) 0.58345(9) 0.0222(5) Uani 1 1 d . . . . .
F101 F 0.88045(11) 1.00351(10) 0.67314(8) 0.0198(5) Uani 1 1 d . . . . .
F102 F 0.79276(12) 1.01093(10) 0.71200(8) 0.0265(6) Uani 1 1 d . . . . .
F103 F 0.66410(12) 0.97803(10) 0.65864(10) 0.0304(6) Uani 1 1 d . . . . .
F104 F 0.62445(11) 0.93772(10) 0.56302(9) 0.0270(6) Uani 1 1 d . . . . .
F105 F 0.71016(10) 0.93330(9) 0.52165(8) 0.0189(5) Uani 1 1 d . . . . .
O1 O 0.88713(12) 0.81821(11) 0.64858(9) 0.0133(6) Uani 1 1 d . . . . .
O2 O 0.87748(13) 0.79130(11) 0.55089(10) 0.0169(6) Uani 1 1 d . . . . .
O3 O 0.84125(12) 0.89507(11) 0.57319(9) 0.0142(6) Uani 1 1 d . . . . .
N1 N 0.76198(15) 0.78658(13) 0.56834(11) 0.0137(7) Uani 1 1 d . . . . .
C1 C 0.89088(19) 0.81261(16) 0.69607(14) 0.0145(8) Uani 1 1 d . . . . .
C2 C 0.91369(19) 0.76672(17) 0.52958(14) 0.0159(9) Uani 1 1 d . . . . .
C3 C 0.84819(18) 0.95311(15) 0.57238(14) 0.0125(8) Uani 1 1 d . . . . .
C20 C 0.93745(19) 0.76923(16) 0.71769(14) 0.0157(8) Uani 1 1 d . . . . .
C21 C 0.9340(2) 0.72024(17) 0.68973(15) 0.0190(9) Uani 1 1 d . . . . .
C22 C 0.9769(2) 0.68262(17) 0.70604(16) 0.0247(10) Uani 1 1 d . . . . .
C23 C 1.0249(2) 0.69212(19) 0.75183(16) 0.0274(10) Uani 1 1 d . . . . .
C24 C 1.0292(2) 0.73870(19) 0.78103(15) 0.0264(10) Uani 1 1 d . . . . .
C25 C 0.9853(2) 0.77547(17) 0.76391(15) 0.0196(9) Uani 1 1 d . . . . .
C30 C 0.92119(19) 0.87129(16) 0.72582(14) 0.0155(8) Uani 1 1 d . . . . .
C31 C 0.8961(2) 0.90029(17) 0.75453(14) 0.0179(9) Uani 1 1 d . . . . .
C32 C 0.9269(2) 0.95210(18) 0.77984(15) 0.0245(10) Uani 1 1 d . . . . .
C33 C 0.9850(2) 0.97683(18) 0.77837(16) 0.0302(11) Uani 1 1 d . . . . .
C34 C 1.0127(2) 0.9494(2) 0.75204(16) 0.0298(11) Uani 1 1 d . . . . .
C35 C 0.9810(2) 0.89760(18) 0.72656(15) 0.0212(9) Uani 1 1 d . . . . .
C40 C 0.82212(19) 0.79145(16) 0.69565(13) 0.0141(8) Uani 1 1 d . . . . .
C41 C 0.77217(19) 0.82130(16) 0.67232(14) 0.0148(8) Uani 1 1 d . . . . .
C42 C 0.7094(2) 0.80617(17) 0.66831(14) 0.0189(9) Uani 1 1 d . . . . .
C43 C 0.6922(2) 0.75773(18) 0.68792(16) 0.0226(10) Uani 1 1 d . . . . .
C44 C 0.7393(2) 0.72705(17) 0.71165(15) 0.0207(9) Uani 1 1 d . . . . .
C45 C 0.80250(19) 0.74372(16) 0.71569(14) 0.0156(8) Uani 1 1 d . . . . .
C50 C 0.8876(2) 0.76886(16) 0.47340(15) 0.0191(9) Uani 1 1 d . . . . .
C51 C 0.8392(2) 0.79800(18) 0.44705(16) 0.0242(10) Uani 1 1 d . . . . .
C52 C 0.8234(2) 0.8024(2) 0.39741(17) 0.0351(12) Uani 1 1 d . . . . .
C53 C 0.8534(3) 0.7756(2) 0.37266(18) 0.0436(14) Uani 1 1 d . . . . .
C54 C 0.9000(3) 0.7449(2) 0.39692(19) 0.0397(13) Uani 1 1 d . . . . .
C55 C 0.9170(2) 0.74238(19) 0.44649(17) 0.0282(11) Uani 1 1 d . . . . .
C60 C 0.9062(2) 0.70264(16) 0.53814(14) 0.0177(9) Uani 1 1 d . . . . .
C61 C 0.8429(2) 0.67422(17) 0.52608(14) 0.0204(9) Uani 1 1 d . . . . .
C62 C 0.8295(2) 0.61928(18) 0.53698(16) 0.0267(10) Uani 1 1 d . . . . .
C63 C 0.8791(3) 0.59072(18) 0.55886(17) 0.0314(11) Uani 1 1 d . . . . .
C64 C 0.9422(2) 0.61538(18) 0.56777(17) 0.0293(11) Uani 1 1 d . . . . .
C65 C 0.9547(2) 0.67064(18) 0.55720(16) 0.0240(10) Uani 1 1 d . . . . .
C70 C 0.98384(18) 0.79950(16) 0.55322(15) 0.0172(9) Uani 1 1 d . . . . .
C71 C 1.0184(2) 0.79812(17) 0.60304(16) 0.0198(9) Uani 1 1 d . . . . .
C72 C 1.0780(2) 0.83104(18) 0.62878(17) 0.0254(10) Uani 1 1 d . . . . .
C73 C 1.1061(2) 0.86850(19) 0.60534(19) 0.0299(11) Uani 1 1 d . . . . .
C74 C 1.0730(2) 0.87283(18) 0.55672(19) 0.0281(11) Uani 1 1 d . . . . .
C75 C 1.0137(2) 0.83868(17) 0.53123(16) 0.0225(10) Uani 1 1 d . . . . .
C80 C 0.83436(19) 0.96721(16) 0.51829(14) 0.0151(8) Uani 1 1 d . . . . .
C81 C 0.79446(19) 1.00358(16) 0.49160(15) 0.0170(9) Uani 1 1 d . . . . .
C82 C 0.7844(2) 1.00980(17) 0.44300(15) 0.0205(9) Uani 1 1 d . . . . .
C83 C 0.8143(2) 0.98015(17) 0.41970(15) 0.0219(9) Uani 1 1 d . . . . .
C84 C 0.8579(2) 0.94774(17) 0.44577(15) 0.0215(9) Uani 1 1 d . . . . .
C85 C 0.86768(19) 0.94173(16) 0.49426(15) 0.0168(9) Uani 1 1 d . . . . .
C90 C 0.91849(19) 0.98542(16) 0.59982(14) 0.0142(8) Uani 1 1 d . . . . .
C91 C 0.97325(18) 0.95950(16) 0.61924(14) 0.0150(8) Uani 1 1 d . . . . .
C92 C 1.0347(2) 0.99059(18) 0.64225(15) 0.0214(9) Uani 1 1 d . . . . .
C93 C 1.04487(19) 1.04822(18) 0.64639(15) 0.0213(9) Uani 1 1 d . . . . .
C94 C 0.9920(2) 1.07553(17) 0.62560(15) 0.0212(9) Uani 1 1 d . . . . .
C95 C 0.93142(19) 1.04365(16) 0.60318(14) 0.0160(9) Uani 1 1 d . . . . .
C100 C 0.79972(18) 0.97053(15) 0.59429(14) 0.0138(8) Uani 1 1 d . . . . .
C101 C 0.81750(19) 0.98957(16) 0.64303(14) 0.0142(8) Uani 1 1 d . . . . .
C102 C 0.7724(2) 0.99327(16) 0.66443(14) 0.0176(9) Uani 1 1 d . . . . .
C103 C 0.7074(2) 0.97596(17) 0.63770(16) 0.0202(9) Uani 1 1 d . . . . .
C104 C 0.68760(19) 0.95630(16) 0.58938(15) 0.0177(9) Uani 1 1 d . . . . .
C105 C 0.73323(19) 0.95444(16) 0.56907(14) 0.0169(9) Uani 1 1 d . . . . .
C470 C 0.71048(19) 0.81019(17) 0.54252(14) 0.0195(9) Uani 1 1 d . . . . .
H470 H 0.718109 0.846489 0.531862 0.023 Uiso 1 1 calc R . . . .
C471 C 0.6471(2) 0.78409(19) 0.53081(16) 0.0270(10) Uani 1 1 d . . . . .
H471 H 0.611901 0.802679 0.513573 0.032 Uiso 1 1 calc R . . . .
C472 C 0.6356(2) 0.7304(2) 0.54461(16) 0.0278(11) Uani 1 1 d . . . . .
H472 H 0.592416 0.711484 0.537157 0.033 Uiso 1 1 calc R . . . .
C473 C 0.6882(2) 0.70465(18) 0.56946(15) 0.0235(10) Uani 1 1 d . . . . .
H473 H 0.681539 0.667323 0.578467 0.028 Uiso 1 1 calc R . . . .
C474 C 0.7502(2) 0.73376(16) 0.58098(14) 0.0178(9) Uani 1 1 d . . . . .
H474 H 0.786059 0.716051 0.598481 0.021 Uiso 1 1 calc R . . . .
Al3 Al 0.75164(5) 0.33889(5) 0.61218(4) 0.0106(2) Uani 1 1 d . . . . .
F201 F 0.81108(11) 0.30894(10) 0.53886(9) 0.0229(5) Uani 1 1 d . . . . .
F202 F 0.93327(12) 0.33545(12) 0.54453(10) 0.0378(7) Uani 1 1 d . . . . .
F203 F 0.97292(12) 0.43431(13) 0.51285(11) 0.0427(7) Uani 1 1 d . . . . .
F204 F 0.88601(13) 0.50545(11) 0.47570(10) 0.0343(6) Uani 1 1 d . . . . .
F205 F 0.76600(11) 0.48104(9) 0.47008(8) 0.0225(5) Uani 1 1 d . . . . .
F211 F 0.61397(12) 0.38465(10) 0.41114(8) 0.0254(6) Uani 1 1 d . . . . .
F212 F 0.53744(13) 0.46058(12) 0.39198(9) 0.0355(7) Uani 1 1 d . . . . .
F213 F 0.55582(16) 0.54687(13) 0.46020(11) 0.0521(9) Uani 1 1 d . . . . .
F214 F 0.65397(15) 0.55401(11) 0.54892(9) 0.0379(7) Uani 1 1 d . . . . .
F215 F 0.73184(12) 0.47787(9) 0.57023(8) 0.0229(5) Uani 1 1 d . . . . .
F221 F 0.74601(11) 0.31250(10) 0.43283(8) 0.0219(5) Uani 1 1 d . . . . .
F222 F 0.66788(13) 0.22477(10) 0.37606(8) 0.0293(6) Uani 1 1 d . . . . .
F223 F 0.55339(14) 0.18322(10) 0.38400(10) 0.0393(7) Uani 1 1 d . . . . .
F224 F 0.51899(13) 0.23322(11) 0.45291(10) 0.0371(7) Uani 1 1 d . . . . .
F225 F 0.59408(11) 0.32472(10) 0.50839(8) 0.0226(5) Uani 1 1 d . . . . .
F231 F 0.61937(11) 0.41371(9) 0.58359(8) 0.0184(5) Uani 1 1 d . . . . .
F232 F 0.49708(11) 0.36216(10) 0.53655(8) 0.0234(5) Uani 1 1 d . . . . .
F233 F 0.43581(11) 0.29394(10) 0.58352(9) 0.0306(6) Uani 1 1 d . . . . .
F234 F 0.50304(12) 0.27432(11) 0.67801(10) 0.0335(6) Uani 1 1 d . . . . .
F235 F 0.62443(11) 0.32013(10) 0.72429(8) 0.0251(6) Uani 1 1 d . . . . .
F241 F 0.65812(11) 0.45323(10) 0.74429(8) 0.0219(5) Uani 1 1 d . . . . .
F242 F 0.70274(12) 0.45098(11) 0.84146(9) 0.0291(6) Uani 1 1 d . . . . .
F243 F 0.79287(12) 0.38601(11) 0.88587(8) 0.0298(6) Uani 1 1 d . . . . .
F244 F 0.84309(11) 0.32761(10) 0.83188(8) 0.0226(5) Uani 1 1 d . . . . .
F245 F 0.80690(10) 0.33450(9) 0.73711(8) 0.0179(5) Uani 1 1 d . . . . .
F251 F 0.82751(10) 0.45574(9) 0.70508(8) 0.0205(5) Uani 1 1 d . . . . .
F252 F 0.86339(12) 0.56210(10) 0.69154(9) 0.0317(6) Uani 1 1 d . . . . .
F253 F 0.77292(14) 0.63095(10) 0.65773(10) 0.0365(7) Uani 1 1 d . . . . .
F254 F 0.64657(13) 0.59088(10) 0.64072(9) 0.0314(6) Uani 1 1 d . . . . .
F255 F 0.60793(11) 0.48445(9) 0.65099(8) 0.0223(5) Uani 1 1 d . . . . .
F261 F 0.70935(10) 0.24519(9) 0.68787(8) 0.0186(5) Uani 1 1 d . . . . .
F262 F 0.76913(12) 0.22507(10) 0.78000(8) 0.0254(6) Uani 1 1 d . . . . .
F263 F 0.86409(11) 0.15954(10) 0.80381(9) 0.0291(6) Uani 1 1 d . . . . .
F264 F 0.88999(11) 0.10782(10) 0.73210(9) 0.0285(6) Uani 1 1 d . . . . .
F265 F 0.82928(11) 0.12447(10) 0.63969(9) 0.0256(6) Uani 1 1 d . . . . .
F271 F 0.86748(12) 0.22417(10) 0.61721(11) 0.0358(7) Uani 1 1 d . . . . .
F272 F 0.90987(16) 0.20718(13) 0.54572(14) 0.0580(9) Uani 1 1 d . . . . .
F273 F 0.82330(18) 0.16929(14) 0.45305(12) 0.0599(10) Uani 1 1 d . . . . .
F274 F 0.69505(16) 0.14037(12) 0.43658(10) 0.0459(8) Uani 1 1 d . . . . .
F275 F 0.65144(13) 0.15755(11) 0.50442(9) 0.0316(6) Uani 1 1 d . . . . .
F281 F 0.69546(11) 0.09169(9) 0.59976(9) 0.0235(5) Uani 1 1 d . . . . .
F282 F 0.57261(12) 0.03740(10) 0.56764(9) 0.0274(6) Uani 1 1 d . . . . .
F283 F 0.47281(12) 0.09665(11) 0.53714(9) 0.0339(6) Uani 1 1 d . . . . .
F284 F 0.49842(12) 0.21186(11) 0.55061(9) 0.0308(6) Uani 1 1 d . . . . .
F285 F 0.61907(12) 0.26642(9) 0.58647(9) 0.0248(6) Uani 1 1 d . . . . .
O7 O 0.72364(12) 0.36756(11) 0.55750(9) 0.0140(6) Uani 1 1 d . . . . .
O8 O 0.73146(12) 0.36966(11) 0.65592(9) 0.0143(6) Uani 1 1 d . . . . .
O9 O 0.74466(14) 0.26720(11) 0.61050(11) 0.0209(6) Uani 1 1 d . . . . .
N3 N 0.84520(15) 0.36741(14) 0.63780(11) 0.0160(7) Uani 1 1 d . . . . .
C7 C 0.71481(18) 0.37611(16) 0.50922(13) 0.0127(8) Uani 1 1 d . . . . .
C8 C 0.70094(18) 0.39862(16) 0.67956(14) 0.0125(8) Uani 1 1 d . . . . .
C9 C 0.73480(19) 0.20892(15) 0.60754(15) 0.0160(9) Uani 1 1 d . . . . .
C200 C 0.78263(18) 0.39376(16) 0.50643(13) 0.0130(8) Uani 1 1 d . . . . .
C201 C 0.8290(2) 0.35885(17) 0.52423(14) 0.0184(9) Uani 1 1 d . . . . .
C202 C 0.8919(2) 0.37124(19) 0.52681(15) 0.0240(10) Uani 1 1 d . . . . .
C203 C 0.9119(2) 0.4211(2) 0.51079(16) 0.0274(10) Uani 1 1 d . . . . .
C204 C 0.8682(2) 0.45665(17) 0.49227(15) 0.0218(10) Uani 1 1 d . . . . .
C205 C 0.8049(2) 0.44303(16) 0.49012(14) 0.0169(9) Uani 1 1 d . . . . .
C210 C 0.67308(18) 0.42371(15) 0.49369(13) 0.0113(8) Uani 1 1 d . . . . .
C211 C 0.6243(2) 0.42390(17) 0.44807(14) 0.0174(9) Uani 1 1 d . . . . .
C212 C 0.5847(2) 0.46429(19) 0.43651(15) 0.0246(10) Uani 1 1 d . . . . .
C213 C 0.5938(2) 0.50779(19) 0.47074(17) 0.0287(11) Uani 1 1 d . . . . .
C214 C 0.6435(2) 0.51042(18) 0.51559(16) 0.0252(10) Uani 1 1 d . . . . .
C215 C 0.68233(19) 0.46990(16) 0.52633(14) 0.0161(9) Uani 1 1 d . . . . .
C220 C 0.67624(19) 0.32133(16) 0.47643(14) 0.0147(8) Uani 1 1 d . . . . .
C221 C 0.6914(2) 0.29393(17) 0.44107(14) 0.0185(9) Uani 1 1 d . . . . .
C222 C 0.6509(2) 0.24814(17) 0.41039(15) 0.0219(10) Uani 1 1 d . . . . .
C223 C 0.5933(2) 0.22721(17) 0.41429(15) 0.0267(11) Uani 1 1 d . . . . .
C224 C 0.5758(2) 0.25275(18) 0.44873(15) 0.0239(10) Uani 1 1 d . . . . .
C225 C 0.6168(2) 0.29877(17) 0.47872(14) 0.0186(9) Uani 1 1 d . . . . .
C230 C 0.62783(18) 0.37213(16) 0.65677(14) 0.0129(8) Uani 1 1 d . . . . .
C231 C 0.59183(19) 0.37979(16) 0.60847(14) 0.0154(8) Uani 1 1 d . . . . .
C232 C 0.52855(19) 0.35382(17) 0.58360(15) 0.0174(9) Uani 1 1 d . . . . .
C233 C 0.49802(19) 0.31863(17) 0.60696(16) 0.0207(9) Uani 1 1 d . . . . .
C234 C 0.53166(19) 0.30850(17) 0.65403(15) 0.0198(9) Uani 1 1 d . . . . .
C235 C 0.59578(19) 0.33457(17) 0.67833(14) 0.0174(9) Uani 1 1 d . . . . .
C240 C 0.72918(19) 0.39394(16) 0.73573(14) 0.0148(8) Uani 1 1 d . . . . .
C241 C 0.70562(18) 0.42294(16) 0.76513(14) 0.0151(8) Uani 1 1 d . . . . .
C242 C 0.72705(19) 0.42161(17) 0.81511(15) 0.0176(9) Uani 1 1 d . . . . .
C243 C 0.7724(2) 0.38884(17) 0.83733(14) 0.0192(9) Uani 1 1 d . . . . .
C244 C 0.79800(19) 0.35963(16) 0.81033(15) 0.0159(9) Uani 1 1 d . . . . .
C245 C 0.77722(18) 0.36282(16) 0.75990(14) 0.0145(8) Uani 1 1 d . . . . .
C250 C 0.71556(19) 0.46290(16) 0.67456(14) 0.0160(8) Uani 1 1 d . . . . .
C251 C 0.7807(2) 0.48725(16) 0.68671(14) 0.0173(9) Uani 1 1 d . . . . .
C252 C 0.8001(2) 0.54236(18) 0.68116(15) 0.0222(10) Uani 1 1 d . . . . .
C253 C 0.7552(2) 0.57727(16) 0.66516(15) 0.0236(10) Uani 1 1 d . . . . .
C254 C 0.6909(2) 0.55690(17) 0.65585(15) 0.0230(10) Uani 1 1 d . . . . .
C255 C 0.6719(2) 0.50054(17) 0.66061(14) 0.0176(9) Uani 1 1 d . . . . .
C260 C 0.77112(19) 0.19098(16) 0.65936(15) 0.0160(9) Uani 1 1 d . . . . .
C261 C 0.75658(18) 0.21322(16) 0.69722(15) 0.0156(8) Uani 1 1 d . . . . .
C262 C 0.7866(2) 0.20296(16) 0.74551(15) 0.0191(9) Uani 1 1 d . . . . .
C263 C 0.83264(19) 0.16837(18) 0.75778(15) 0.0224(10) Uani 1 1 d . . . . .
C264 C 0.84574(19) 0.14290(17) 0.72084(16) 0.0205(9) Uani 1 1 d . . . . .
C265 C 0.81546(19) 0.15358(16) 0.67332(15) 0.0176(9) Uani 1 1 d . . . . .
C270 C 0.7581(2) 0.19013(16) 0.56641(16) 0.0216(10) Uani 1 1 d . . . . .
C271 C 0.8227(2) 0.20166(18) 0.57293(18) 0.0295(11) Uani 1 1 d . . . . .
C272 C 0.8457(3) 0.1934(2) 0.5359(2) 0.0389(14) Uani 1 1 d . . . . .
C273 C 0.8020(3) 0.1745(2) 0.4898(2) 0.0370(13) Uani 1 1 d . . . . .
C274 C 0.7387(3) 0.16074(19) 0.48161(18) 0.0331(12) Uani 1 1 d . . . . .
C275 C 0.7156(2) 0.16981(17) 0.51889(15) 0.0235(10) Uani 1 1 d . . . . .
C280 C 0.66327(19) 0.18132(17) 0.59429(14) 0.0156(8) Uani 1 1 d . . . . .
C281 C 0.6469(2) 0.12269(16) 0.58965(14) 0.0158(9) Uani 1 1 d . . . . .
C282 C 0.5847(2) 0.09389(16) 0.57188(14) 0.0184(9) Uani 1 1 d . . . . .
C283 C 0.53357(19) 0.12383(18) 0.55706(15) 0.0205(9) Uani 1 1 d . . . . .
C284 C 0.5473(2) 0.18197(18) 0.56302(15) 0.0215(9) Uani 1 1 d . . . . .
C285 C 0.6107(2) 0.20978(16) 0.58174(14) 0.0170(9) Uani 1 1 d . . . . .
C490 C 0.8890(2) 0.33694(19) 0.66652(14) 0.0210(9) Uani 1 1 d . . . . .
H490 H 0.873753 0.300972 0.674403 0.025 Uiso 1 1 calc R . . . .
C491 C 0.9550(2) 0.3572(2) 0.68445(16) 0.0303(11) Uani 1 1 d . . . . .
H491 H 0.984972 0.335054 0.703798 0.036 Uiso 1 1 calc R . . . .
C492 C 0.9769(2) 0.4102(2) 0.67388(16) 0.0332(12) Uani 1 1 d . . . . .
H492 H 1.022238 0.424546 0.685679 0.040 Uiso 1 1 calc R . . . .
C493 C 0.9329(2) 0.4420(2) 0.64623(15) 0.0276(11) Uani 1 1 d . . . . .
H493 H 0.947114 0.478817 0.639357 0.033 Uiso 1 1 calc R . . . .
C494 C 0.8672(2) 0.41917(17) 0.62858(14) 0.0199(9) Uani 1 1 d . . . . .
H494 H 0.836639 0.440929 0.609285 0.024 Uiso 1 1 calc R . . . .
Al4 Al 0.96349(5) 0.75625(4) 1.02266(4) 0.0071(2) Uani 1 1 d . . . . .
F291 F 0.81438(12) 0.77180(10) 0.81525(8) 0.0282(6) Uani 1 1 d . . . . .
F292 F 0.72937(13) 0.84059(12) 0.78891(9) 0.0400(7) Uani 1 1 d . . . . .
F293 F 0.73711(16) 0.92989(13) 0.85076(11) 0.0542(9) Uani 1 1 d . . . . .
F294 F 0.83588(14) 0.94904(10) 0.94040(9) 0.0359(7) Uani 1 1 d . . . . .
F295 F 0.92318(11) 0.88125(9) 0.96812(8) 0.0196(5) Uani 1 1 d . . . . .
F301 F 1.02185(10) 0.71957(9) 0.95092(8) 0.0160(5) Uani 1 1 d . . . . .
F302 F 1.14310(11) 0.75443(10) 0.95694(9) 0.0281(6) Uani 1 1 d . . . . .
F303 F 1.17290(12) 0.85287(11) 0.92047(10) 0.0349(7) Uani 1 1 d . . . . .
F304 F 1.07706(12) 0.91381(10) 0.87606(9) 0.0279(6) Uani 1 1 d . . . . .
F305 F 0.95724(11) 0.87992(9) 0.86847(8) 0.0204(5) Uani 1 1 d . . . . .
F311 F 0.95684(11) 0.70967(9) 0.84494(8) 0.0197(5) Uani 1 1 d . . . . .
F312 F 0.89008(12) 0.61334(10) 0.79615(9) 0.0285(6) Uani 1 1 d . . . . .
F313 F 0.77910(14) 0.56515(11) 0.80690(10) 0.0411(7) Uani 1 1 d . . . . .
F315 F 0.79899(11) 0.71848(10) 0.91523(8) 0.0233(5) Uani 1 1 d . . . . .
F320 F 0.73527(12) 0.61924(12) 0.86802(9) 0.0380(7) Uani 1 1 d . . . . .
F321 F 0.82550(10) 0.82285(9) 0.99083(8) 0.0171(5) Uani 1 1 d . . . . .
F322 F 0.70536(11) 0.76595(10) 0.94631(8) 0.0213(5) Uani 1 1 d . . . . .
F323 F 0.64756(11) 0.70156(10) 0.99740(9) 0.0268(6) Uani 1 1 d . . . . .
F324 F 0.71527(11) 0.69149(10) 1.09381(9) 0.0289(6) Uani 1 1 d . . . . .
F325 F 0.83539(11) 0.74201(9) 1.13778(8) 0.0202(5) Uani 1 1 d . . . . .
F331 F 1.03306(10) 0.87923(9) 1.11068(8) 0.0193(5) Uani 1 1 d . . . . .
F332 F 1.06024(13) 0.98253(10) 1.08520(10) 0.0332(6) Uani 1 1 d . . . . .
F333 F 0.96319(15) 1.04337(10) 1.04408(10) 0.0398(7) Uani 1 1 d . . . . .
F334 F 0.83952(14) 1.00029(10) 1.03391(10) 0.0361(7) Uani 1 1 d . . . . .
F335 F 0.81023(11) 0.89684(9) 1.05659(9) 0.0248(6) Uani 1 1 d . . . . .
F341 F 1.01650(10) 0.75234(9) 1.14142(8) 0.0181(5) Uani 1 1 d . . . . .
F342 F 1.05734(11) 0.74349(10) 1.23591(8) 0.0260(6) Uani 1 1 d . . . . .
F343 F 1.01340(13) 0.80140(12) 1.29380(9) 0.0375(7) Uani 1 1 d . . . . .
F344 F 0.92241(13) 0.86855(12) 1.25312(9) 0.0362(7) Uani 1 1 d . . . . .
F345 F 0.87247(11) 0.87196(10) 1.15600(8) 0.0227(5) Uani 1 1 d . . . . .
F351 F 0.92716(10) 0.51204(8) 1.01133(8) 0.0144(5) Uani 1 1 d . . . . .
F352 F 0.80470(11) 0.45642(9) 0.97746(9) 0.0201(5) Uani 1 1 d . . . . .
F353 F 0.70327(10) 0.51424(9) 0.95511(9) 0.0226(5) Uani 1 1 d . . . . .
F354 F 0.72752(10) 0.62878(9) 0.96968(8) 0.0188(5) Uani 1 1 d . . . . .
F355 F 0.84722(10) 0.68495(8) 1.00504(8) 0.0142(5) Uani 1 1 d . . . . .
F361 F 1.05846(10) 0.54644(9) 1.07001(8) 0.0166(5) Uani 1 1 d . . . . .
F362 F 1.10427(11) 0.52725(9) 1.16295(8) 0.0229(5) Uani 1 1 d . . . . .
F363 F 1.06426(11) 0.57672(10) 1.22805(8) 0.0258(6) Uani 1 1 d . . . . .
F364 F 0.96859(11) 0.64148(10) 1.19540(8) 0.0226(5) Uani 1 1 d . . . . .
F365 F 0.92122(10) 0.66177(9) 1.10221(8) 0.0157(5) Uani 1 1 d . . . . .
F371 F 0.91448(10) 0.57566(9) 0.92596(8) 0.0157(5) Uani 1 1 d . . . . .
F372 F 0.98945(12) 0.56978(10) 0.87539(8) 0.0244(5) Uani 1 1 d . . . . .
F373 F 1.11908(12) 0.60928(10) 0.91552(9) 0.0273(6) Uani 1 1 d . . . . .
F374 F 1.17371(10) 0.65340(9) 1.01054(9) 0.0211(5) Uani 1 1 d . . . . .
F375 F 1.10121(10) 0.65773(9) 1.06323(8) 0.0157(5) Uani 1 1 d . . . . .
O10 O 0.92647(12) 0.77134(10) 0.96346(9) 0.0123(6) Uani 1 1 d . . . . .
O11 O 0.93930(12) 0.78949(10) 1.06279(9) 0.0109(5) Uani 1 1 d . . . . .
O12 O 0.97346(11) 0.68842(10) 1.03446(9) 0.0097(5) Uani 1 1 d . . . . .
N4 N 1.05319(15) 0.79701(13) 1.04424(11) 0.0119(7) Uani 1 1 d . . . . .
C10 C 0.91707(18) 0.77643(15) 0.91473(13) 0.0118(8) Uani 1 1 d . . . . .
C11 C 0.90906(18) 0.81642(15) 1.08779(14) 0.0123(8) Uani 1 1 d . . . . .
C12 C 0.96584(17) 0.63023(15) 1.02995(13) 0.0099(8) Uani 1 1 d . . . . .
C075 C 0.83679(18) 0.78767(15) 1.06701(14) 0.0115(8) Uani 1 1 d . . . . .
C290 C 0.86945(19) 0.81911(16) 0.89530(14) 0.0136(8) Uani 1 1 d . . . . .
C291 C 0.8204(2) 0.81312(17) 0.84908(14) 0.0188(9) Uani 1 1 d . . . . .
C292 C 0.7760(2) 0.84996(19) 0.83403(16) 0.0268(10) Uani 1 1 d . . . . .
C293 C 0.7803(2) 0.89470(19) 0.86493(17) 0.0303(11) Uani 1 1 d . . . . .
C294 C 0.8296(2) 0.90400(17) 0.91012(16) 0.0247(10) Uani 1 1 d . . . . .
C295 C 0.87384(19) 0.86729(16) 0.92459(14) 0.0170(9) Uani 1 1 d . . . . .
C300 C 0.98381(18) 0.79831(15) 0.91144(13) 0.0114(8) Uani 1 1 d . . . . .
C301 C 1.03449(19) 0.76859(15) 0.93246(14) 0.0138(8) Uani 1 1 d . . . . .
C302 C 1.0971(2) 0.78564(17) 0.93596(15) 0.0196(9) Uani 1 1 d . . . . .
C303 C 1.1123(2) 0.83561(17) 0.91749(16) 0.0222(10) Uani 1 1 d . . . . .
C304 C 1.0640(2) 0.86588(16) 0.89586(14) 0.0182(9) Uani 1 1 d . . . . .
C305 C 1.00118(19) 0.84761(16) 0.89242(13) 0.0144(8) Uani 1 1 d . . . . .
C310 C 0.88386(18) 0.71767(15) 0.88570(13) 0.0123(8) Uani 1 1 d . . . . .
C311 C 0.90341(19) 0.68887(16) 0.85370(14) 0.0144(8) Uani 1 1 d . . . . .
C312 C 0.8689(2) 0.63811(17) 0.82718(14) 0.0201(9) Uani 1 1 d . . . . .
C313 C 0.8128(2) 0.61410(17) 0.83217(15) 0.0248(10) Uani 1 1 d . . . . .
C314 C 0.7908(2) 0.64137(19) 0.86344(16) 0.0256(10) Uani 1 1 d . . . . .
C315 C 0.82577(19) 0.69205(17) 0.88889(14) 0.0177(9) Uani 1 1 d . . . . .
C321 C 0.79990(18) 0.79074(15) 1.01793(14) 0.0136(8) Uani 1 1 d . . . . .
C322 C 0.73747(18) 0.76234(16) 0.99412(14) 0.0134(8) Uani 1 1 d . . . . .
C323 C 0.70835(19) 0.72916(16) 1.01984(15) 0.0181(9) Uani 1 1 d . . . . .
C324 C 0.74301(19) 0.72402(16) 1.06803(14) 0.0166(9) Uani 1 1 d . . . . .
C325 C 0.80644(19) 0.75217(16) 1.09100(14) 0.0143(8) Uani 1 1 d . . . . .
C330 C 0.91958(19) 0.88061(16) 1.08014(14) 0.0153(8) Uani 1 1 d . . . . .
C331 C 0.9833(2) 0.90642(16) 1.08930(14) 0.0173(9) Uani 1 1 d . . . . .
C332 C 0.9981(2) 0.96049(17) 1.07731(15) 0.0242(10) Uani 1 1 d . . . . .
C333 C 0.9498(2) 0.99154(17) 1.05791(16) 0.0284(11) Uani 1 1 d . . . . .
C334 C 0.8871(2) 0.96949(17) 1.05170(16) 0.0255(10) Uani 1 1 d . . . . .
C335 C 0.8727(2) 0.91486(16) 1.06328(15) 0.0196(9) Uani 1 1 d . . . . .
C340 C 0.94134(18) 0.81229(15) 1.14372(14) 0.0128(8) Uani 1 1 d . . . . .
C341 C 0.98911(18) 0.78047(16) 1.16607(14) 0.0142(8) Uani 1 1 d . . . . .
C342 C 1.01200(19) 0.77584(17) 1.21582(15) 0.0183(9) Uani 1 1 d . . . . .
C343 C 0.9899(2) 0.80541(19) 1.24565(15) 0.0244(10) Uani 1 1 d . . . . .
C344 C 0.9446(2) 0.83870(19) 1.22498(15) 0.0247(10) Uani 1 1 d . . . . .
C345 C 0.92038(18) 0.84160(17) 1.17522(14) 0.0163(9) Uani 1 1 d . . . . .
C350 C 0.89340(17) 0.60082(15) 1.00802(12) 0.0082(7) Uani 1 1 d . . . . .
C351 C 0.87854(18) 0.54219(15) 1.00106(13) 0.0110(8) Uani 1 1 d . . . . .
C352 C 0.81602(19) 0.51273(15) 0.98380(14) 0.0136(8) Uani 1 1 d . . . . .
C353 C 0.76480(17) 0.54208(16) 0.97285(14) 0.0136(8) Uani 1 1 d . . . . .
C354 C 0.77719(18) 0.59988(16) 0.97966(14) 0.0129(8) Uani 1 1 d . . . . .
C355 C 0.84055(18) 0.62864(15) 0.99758(13) 0.0106(8) Uani 1 1 d . . . . .
C360 C 0.99216(18) 0.61001(15) 1.08231(13) 0.0114(8) Uani 1 1 d . . . . .
C361 C 1.03595(18) 0.57291(16) 1.09953(14) 0.0141(8) Uani 1 1 d . . . . .
C362 C 1.05967(18) 0.56147(16) 1.14782(15) 0.0164(9) Uani 1 1 d . . . . .
C363 C 1.03929(18) 0.58617(17) 1.18093(14) 0.0169(9) Uani 1 1 d . . . . .
C364 C 0.99284(19) 0.62026(16) 1.16457(14) 0.0168(9) Uani 1 1 d . . . . .
C365 C 0.96972(18) 0.63083(15) 1.11623(14) 0.0137(8) Uani 1 1 d . . . . .
C370 C 1.00477(17) 0.61582(15) 0.99811(13) 0.0099(8) Uani 1 1 d . . . . .
C371 C 0.97867(18) 0.59393(15) 0.94962(14) 0.0125(8) Uani 1 1 d . . . . .
C372 C 1.0171(2) 0.59097(15) 0.92230(14) 0.0156(9) Uani 1 1 d . . . . .
C373 C 1.0824(2) 0.61073(16) 0.94252(16) 0.0179(9) Uani 1 1 d . . . . .
C374 C 1.11017(19) 0.63281(16) 0.99042(15) 0.0161(9) Uani 1 1 d . . . . .
C375 C 1.07149(18) 0.63488(15) 1.01690(14) 0.0120(8) Uani 1 1 d . . . . .
C500 C 1.10238(19) 0.77775(16) 1.07921(15) 0.0168(9) Uani 1 1 d . . . . .
H500 H 1.092894 0.743264 1.092037 0.020 Uiso 1 1 calc R . . . .
C501 C 1.1657(2) 0.80617(19) 1.09696(17) 0.0266(10) Uani 1 1 d . . . . .
H501 H 1.199097 0.791558 1.121541 0.032 Uiso 1 1 calc R . . . .
C502 C 1.1796(2) 0.85632(19) 1.07826(17) 0.0299(11) Uani 1 1 d . . . . .
H502 H 1.223072 0.875928 1.088872 0.036 Uiso 1 1 calc R . . . .
C503 C 1.1293(2) 0.87768(18) 1.04376(16) 0.0246(10) Uani 1 1 d . . . . .
H503 H 1.137583 0.912807 1.031444 0.029 Uiso 1 1 calc R . . . .
C504 C 1.0670(2) 0.84718(16) 1.02763(14) 0.0178(9) Uani 1 1 d . . . . .
H504 H 1.032754 0.861924 1.004043 0.021 Uiso 1 1 calc R . . . .
Al2 Al 0.55893(5) 0.96655(4) 0.21840(4) 0.0080(2) Uani 1 1 d . . . . .
F111 F 0.61737(10) 0.92516(8) 0.14714(8) 0.0140(5) Uani 1 1 d . . . . .
F112 F 0.73817(11) 0.95921(10) 0.15210(9) 0.0226(5) Uani 1 1 d . . . . .
F113 F 0.76849(12) 1.05730(11) 0.11566(10) 0.0317(6) Uani 1 1 d . . . . .
F114 F 0.67300(12) 1.11869(9) 0.07148(9) 0.0269(6) Uani 1 1 d . . . . .
F115 F 0.55280(11) 1.08489(9) 0.06369(8) 0.0191(5) Uani 1 1 d . . . . .
F121 F 0.51409(11) 1.08672(9) 0.16157(8) 0.0184(5) Uani 1 1 d . . . . .
F122 F 0.42600(14) 1.15312(10) 0.13183(9) 0.0343(7) Uani 1 1 d . . . . .
F123 F 0.32916(16) 1.13252(13) 0.04169(10) 0.0536(9) Uani 1 1 d . . . . .
F124 F 0.32462(14) 1.04292(12) -0.01900(9) 0.0421(8) Uani 1 1 d . . . . .
F125 F 0.41089(12) 0.97539(10) 0.00946(8) 0.0289(6) Uani 1 1 d . . . . .
F131 F 0.39382(11) 0.92162(11) 0.10884(9) 0.0276(6) Uani 1 1 d . . . . .
F132 F 0.33476(13) 0.82066(12) 0.06351(10) 0.0437(8) Uani 1 1 d . . . . .
F133 F 0.38277(15) 0.76674(11) 0.00491(10) 0.0434(8) Uani 1 1 d . . . . .
F134 F 0.49333(13) 0.81736(10) -0.00523(9) 0.0322(6) Uani 1 1 d . . . . .
F135 F 0.55495(11) 0.91624(9) 0.04075(8) 0.0200(5) Uani 1 1 d . . . . .
F141 F 0.61548(11) 0.97151(9) 0.33642(8) 0.0185(5) Uani 1 1 d . . . . .
F142 F 0.65610(12) 0.96511(10) 0.43100(8) 0.0269(6) Uani 1 1 d . . . . .
F143 F 0.61227(13) 1.02473(11) 0.48822(8) 0.0333(6) Uani 1 1 d . . . . .
F144 F 0.51545(12) 1.08528(10) 0.44547(8) 0.0276(6) Uani 1 1 d . . . . .
F145 F 0.46266(10) 1.08339(9) 0.34768(8) 0.0182(5) Uani 1 1 d . . . . .
F151 F 0.62372(10) 1.09545(9) 0.30108(8) 0.0171(5) Uani 1 1 d . . . . .
F152 F 0.64491(12) 1.19887(10) 0.27429(9) 0.0275(6) Uani 1 1 d . . . . .
F153 F 0.54446(14) 1.25628(10) 0.23496(9) 0.0337(6) Uani 1 1 d . . . . .
F154 F 0.42256(13) 1.20860(10) 0.22518(10) 0.0336(6) Uani 1 1 d . . . . .
F155 F 0.39867(11) 1.10448(9) 0.24842(9) 0.0219(5) Uani 1 1 d . . . . .
F161 F 0.43555(11) 0.95398(9) 0.33508(8) 0.0183(5) Uani 1 1 d . . . . .
F162 F 0.31682(12) 0.90011(10) 0.29468(9) 0.0293(6) Uani 1 1 d . . . . .
F163 F 0.24472(11) 0.90522(10) 0.19791(9) 0.0292(6) Uani 1 1 d . . . . .
F164 F 0.29755(11) 0.96848(9) 0.14309(8) 0.0219(5) Uani 1 1 d . . . . .
F165 F 0.41571(10) 1.02942(9) 0.18400(8) 0.0158(5) Uani 1 1 d . . . . .
F171 F 0.44644(10) 0.89601(8) 0.20123(8) 0.0176(5) Uani 1 1 d . . . . .
F172 F 0.32718(11) 0.83921(9) 0.16522(9) 0.0257(6) Uani 1 1 d . . . . .
F173 F 0.30383(11) 0.72489(10) 0.15348(10) 0.0314(6) Uani 1 1 d . . . . .
F174 F 0.40595(11) 0.66711(9) 0.17984(9) 0.0240(5) Uani 1 1 d . . . . .
F175 F 0.52790(10) 0.72347(8) 0.21563(8) 0.0173(5) Uani 1 1 d . . . . .
F181 F 0.51713(12) 0.88141(10) 0.29908(9) 0.0259(6) Uani 1 1 d . . . . .
F182 F 0.55994(17) 0.86810(13) 0.39386(10) 0.0532(9) Uani 1 1 d . . . . .
F183 F 0.65202(17) 0.80239(14) 0.43343(10) 0.0632(11) Uani 1 1 d . U . . .
F184 F 0.69242(14) 0.74272(12) 0.37359(11) 0.0527(9) Uani 1 1 d . . . . .
F185 F 0.65321(12) 0.75675(10) 0.27940(9) 0.0287(6) Uani 1 1 d . . . . .
F191 F 0.70394(10) 0.86250(9) 0.27303(8) 0.0200(5) Uani 1 1 d . . . . .
F192 F 0.78027(11) 0.86096(10) 0.22303(10) 0.0308(6) Uani 1 1 d . . . . .
F193 F 0.73006(13) 0.81976(11) 0.12717(11) 0.0366(7) Uani 1 1 d . . . . .
F194 F 0.60045(12) 0.78278(10) 0.08257(9) 0.0270(6) Uani 1 1 d . . . . .
F195 F 0.52099(10) 0.78918(9) 0.12911(8) 0.0157(5) Uani 1 1 d . . . . .
O4 O 0.51973(12) 0.97649(10) 0.15805(9) 0.0125(6) Uani 1 1 d . . . . .
O5 O 0.53394(12) 1.00283(10) 0.25629(9) 0.0106(5) Uani 1 1 d . . . . .
O6 O 0.57341(12) 0.89999(10) 0.23358(9) 0.0116(5) Uani 1 1 d . . . . .
N2 N 0.64743(15) 1.00895(12) 0.23496(11) 0.0106(7) Uani 1 1 d . . . . .
C4 C 0.51194(18) 0.98177(15) 0.10959(13) 0.0105(8) Uani 1 1 d . . . . .
C5 C 0.50266(18) 1.02899(14) 0.28109(13) 0.0094(8) Uani 1 1 d . . . . .
C6 C 0.56583(18) 0.84160(15) 0.23207(13) 0.0098(8) Uani 1 1 d . . . . .
C110 C 0.57919(18) 1.00399(15) 0.10734(13) 0.0107(8) Uani 1 1 d . . . . .
C111 C 0.62996(18) 0.97394(15) 0.12852(14) 0.0120(8) Uani 1 1 d . . . . .
C112 C 0.69235(19) 0.99055(16) 0.13155(14) 0.0164(9) Uani 1 1 d . . . . .
C113 C 0.70767(19) 1.04039(17) 0.11288(15) 0.0189(9) Uani 1 1 d . . . . .
C114 C 0.6594(2) 1.07108(16) 0.09105(14) 0.0174(9) Uani 1 1 d . . . . .
C115 C 0.5968(2) 1.05262(15) 0.08778(13) 0.0145(8) Uani 1 1 d . . . . .
C120 C 0.46364(19) 1.02391(16) 0.08904(14) 0.0137(8) Uani 1 1 d . . . . .
C121 C 0.46603(19) 1.07181(16) 0.11737(14) 0.0158(9) Uani 1 1 d . . . . .
C122 C 0.4214(2) 1.10788(17) 0.10204(15) 0.0237(10) Uani 1 1 d . . . . .
C123 C 0.3728(2) 1.0980(2) 0.05644(16) 0.0307(11) Uani 1 1 d . . . . .
C124 C 0.3704(2) 1.0527(2) 0.02653(15) 0.0283(11) Uani 1 1 d . . . . .
C125 C 0.4157(2) 1.01734(17) 0.04271(14) 0.0194(9) Uani 1 1 d . . . . .
C130 C 0.48056(19) 0.92267(16) 0.08062(13) 0.0144(8) Uani 1 1 d . . . . .
C131 C 0.4231(2) 0.89581(17) 0.08389(14) 0.0190(9) Uani 1 1 d . . . . .
C132 C 0.3906(2) 0.84400(19) 0.05912(16) 0.0271(10) Uani 1 1 d . . . . .
C133 C 0.4142(2) 0.81692(18) 0.02918(16) 0.0278(11) Uani 1 1 d . . . . .
C134 C 0.4700(2) 0.84202(17) 0.02465(14) 0.0235(10) Uani 1 1 d . . . . .
C135 C 0.5019(2) 0.89405(16) 0.04958(14) 0.0155(8) Uani 1 1 d . . . . .
C140 C 0.53616(18) 1.02806(15) 0.33700(13) 0.0114(8) Uani 1 1 d . . . . .
C141 C 0.58677(19) 0.99939(16) 0.36043(14) 0.0147(8) Uani 1 1 d . . . . .
C142 C 0.61039(19) 0.99697(17) 0.41059(14) 0.0180(9) Uani 1 1 d . . . . .
C143 C 0.5875(2) 1.02610(18) 0.43959(14) 0.0209(9) Uani 1 1 d . . . . .
C144 C 0.5387(2) 1.05654(17) 0.41786(14) 0.0189(9) Uani 1 1 d . . . . .
C145 C 0.51352(19) 1.05654(15) 0.36768(14) 0.0142(8) Uani 1 1 d . . . . .
C150 C 0.50961(18) 1.09264(15) 0.27145(13) 0.0111(8) Uani 1 1 d . . . . .
C151 C 0.57187(19) 1.12074(16) 0.28007(13) 0.0133(8) Uani 1 1 d . . . . .
C152 C 0.5841(2) 1.17486(16) 0.26757(15) 0.0199(9) Uani 1 1 d . . . . .
C153 C 0.5334(2) 1.20383(16) 0.24834(15) 0.0231(10) Uani 1 1 d . . . . .
C154 C 0.4719(2) 1.17955(17) 0.24269(15) 0.0215(9) Uani 1 1 d . . . . .
C155 C 0.46034(19) 1.12476(16) 0.25467(14) 0.0168(9) Uani 1 1 d . . . . .
C160 C 0.43172(18) 0.99735(15) 0.26215(13) 0.0108(8) Uani 1 1 d . . . . .
C161 C 0.40396(18) 0.96202(15) 0.28819(14) 0.0135(8) Uani 1 1 d . . . . .
C162 C 0.3415(2) 0.93225(17) 0.26719(15) 0.0198(9) Uani 1 1 d . . . . .
C163 C 0.30494(19) 0.93472(16) 0.21892(16) 0.0187(9) Uani 1 1 d . . . . .
C164 C 0.33133(18) 0.96742(16) 0.19100(14) 0.0149(8) Uani 1 1 d . . . . .
C165 C 0.39271(18) 0.99780(15) 0.21286(14) 0.0125(8) Uani 1 1 d . . . . .
C170 C 0.49357(18) 0.81215(15) 0.20820(13) 0.0111(8) Uani 1 1 d . . . . .
C171 C 0.44030(19) 0.83918(15) 0.19554(14) 0.0139(8) Uani 1 1 d . . . . .
C172 C 0.37743(19) 0.81044(16) 0.17692(15) 0.0177(9) Uani 1 1 d . . . . .
C173 C 0.36501(19) 0.75230(17) 0.17119(16) 0.0200(9) Uani 1 1 d . . . . .
C174 C 0.4166(2) 0.72355(15) 0.18454(15) 0.0164(9) Uani 1 1 d . . . . .
C175 C 0.47880(19) 0.75317(16) 0.20269(13) 0.0128(8) Uani 1 1 d . . . . .
C180 C 0.58813(19) 0.82466(16) 0.28527(14) 0.0163(9) Uani 1 1 d . . . . .
C181 C 0.5639(2) 0.84961(17) 0.31641(15) 0.0225(10) Uani 1 1 d . . . . .
C182 C 0.5849(3) 0.8425(2) 0.36551(16) 0.0346(12) Uani 1 1 d . . . . .
C183 C 0.6297(3) 0.8081(2) 0.38510(17) 0.0402(14) Uani 1 1 d . . . . .
C184 C 0.6505(2) 0.7785(2) 0.35528(18) 0.0365(13) Uani 1 1 d . . . . .
C185 C 0.6300(2) 0.78669(17) 0.30598(16) 0.0240(10) Uani 1 1 d . . . . .
C190 C 0.60810(18) 0.82541(15) 0.20415(14) 0.0115(8) Uani 1 1 d . . . . .
C191 C 0.67578(19) 0.84249(15) 0.22572(15) 0.0158(9) Uani 1 1 d . . . . .
C192 C 0.71670(19) 0.84131(16) 0.20079(17) 0.0203(9) Uani 1 1 d . . . . .
C193 C 0.6913(2) 0.82087(17) 0.15250(18) 0.0243(10) Uani 1 1 d . . . . .
C194 C 0.6259(2) 0.80186(16) 0.12995(15) 0.0179(9) Uani 1 1 d . . . . .
C195 C 0.58514(18) 0.80515(15) 0.15539(14) 0.0135(8) Uani 1 1 d . . . . .
C480 C 0.70022(18) 0.98602(16) 0.25952(14) 0.0141(8) Uani 1 1 d . . . . .
H480 H 0.694199 0.950161 0.271358 0.017 Uiso 1 1 calc R . . . .
C481 C 0.7626(2) 1.01258(18) 0.26814(15) 0.0210(9) Uani 1 1 d . . . . .
H481 H 0.798722 0.994489 0.284234 0.025 Uiso 1 1 calc R . . . .
C482 C 0.7720(2) 1.06581(18) 0.25306(15) 0.0228(10) Uani 1 1 d . . . . .
H482 H 0.814553 1.084985 0.258678 0.027 Uiso 1 1 calc R . . . .
C483 C 0.7185(2) 1.09065(17) 0.22973(14) 0.0187(9) Uani 1 1 d . . . . .
H483 H 0.723773 1.127711 0.219882 0.022 Uiso 1 1 calc R . . . .
C484 C 0.65742(19) 1.06127(16) 0.22086(13) 0.0144(8) Uani 1 1 d . . . . .
H484 H 0.620763 1.078434 0.204142 0.017 Uiso 1 1 calc R . . . .
Al5 Al 1.36369(5) 0.54756(4) 0.81939(4) 0.0080(2) Uani 1 1 d . . . . .
F381 F 1.20250(11) 0.51907(11) 0.71273(8) 0.0261(6) Uani 1 1 d . . . . .
F382 F 1.13341(14) 0.42339(13) 0.66151(11) 0.0521(9) Uani 1 1 d . . . . .
F383 F 1.17212(17) 0.37192(13) 0.59583(11) 0.0602(10) Uani 1 1 d . . . . .
F384 F 1.28439(14) 0.41787(11) 0.58576(9) 0.0391(7) Uani 1 1 d . . . . .
F385 F 1.35669(11) 0.51001(10) 0.63880(8) 0.0236(5) Uani 1 1 d . . . . .
F391 F 1.22275(12) 0.57683(10) 0.61350(8) 0.0272(6) Uani 1 1 d . . . . .
F392 F 1.14166(12) 0.64926(12) 0.58977(9) 0.0338(6) Uani 1 1 d . . . . .
F393 F 1.15227(14) 0.73644(12) 0.65449(10) 0.0420(7) Uani 1 1 d . . . . .
F394 F 1.24770(12) 0.74844(10) 0.74517(9) 0.0259(6) Uani 1 1 d . . . . .
F395 F 1.33126(10) 0.67727(9) 0.77041(8) 0.0162(5) Uani 1 1 d . . . . .
F401 F 1.36817(11) 0.67829(9) 0.67058(8) 0.0183(5) Uani 1 1 d . . . . .
F402 F 1.48764(11) 0.70575(10) 0.67525(9) 0.0257(6) Uani 1 1 d . . . . .
F403 F 1.57792(11) 0.63810(11) 0.71421(10) 0.0327(6) Uani 1 1 d . . . . .
F404 F 1.54316(11) 0.54031(10) 0.74952(10) 0.0299(6) Uani 1 1 d . . . . .
F405 F 1.42223(11) 0.51183(9) 0.74620(8) 0.0184(5) Uani 1 1 d . . . . .
F411 F 1.26545(11) 0.66370(9) 0.94751(8) 0.0202(5) Uani 1 1 d . . . . .
F412 F 1.30927(12) 0.66280(11) 1.04480(8) 0.0273(6) Uani 1 1 d . . . . .
F413 F 1.39784(12) 0.59671(11) 1.09003(8) 0.0294(6) Uani 1 1 d . . . . .
F414 F 1.44825(11) 0.53687(9) 1.03701(8) 0.0206(5) Uani 1 1 d . . . . .
F415 F 1.41374(10) 0.54345(8) 0.94231(8) 0.0146(5) Uani 1 1 d . . . . .
F421 F 1.21270(10) 0.69040(9) 0.85201(8) 0.0183(5) Uani 1 1 d . . . . .
F422 F 1.24783(12) 0.79562(9) 0.83656(9) 0.0267(6) Uani 1 1 d . . . . .
F423 F 1.37372(13) 0.83692(9) 0.85167(9) 0.0282(6) Uani 1 1 d . . . . .
F424 F 1.46664(11) 0.77142(10) 0.88953(9) 0.0252(6) Uani 1 1 d . . . . .
F425 F 1.43383(10) 0.66631(9) 0.90877(8) 0.0161(5) Uani 1 1 d . . . . .
F431 F 1.23101(11) 0.53168(9) 0.93070(8) 0.0203(5) Uani 1 1 d . . . . .
F432 F 1.11058(12) 0.48345(10) 0.88484(9) 0.0296(6) Uani 1 1 d . . . . .
F433 F 1.04477(11) 0.49720(10) 0.78860(9) 0.0267(6) Uani 1 1 d . . . . .
F434 F 1.10609(11) 0.56261(10) 0.74014(8) 0.0213(5) Uani 1 1 d . . . . .
F435 F 1.22732(10) 0.61663(9) 0.78670(8) 0.0153(5) Uani 1 1 d . . . . .
F441 F 1.32047(10) 0.45292(9) 0.89628(8) 0.0151(5) Uani 1 1 d . . . . .
F442 F 1.37031(11) 0.43222(10) 0.98911(8) 0.0220(5) Uani 1 1 d . . . . .
F443 F 1.46416(11) 0.36566(10) 1.01950(8) 0.0258(6) Uani 1 1 d . . . . .
F444 F 1.49943(11) 0.31439(9) 0.95249(9) 0.0251(6) Uani 1 1 d . . . . .
F445 F 1.45192(11) 0.33450(9) 0.85997(9) 0.0207(5) Uani 1 1 d . . . . .
F451 F 1.32127(11) 0.30226(9) 0.80466(8) 0.0184(5) Uani 1 1 d . . . . .
F452 F 1.19865(11) 0.24736(9) 0.77406(8) 0.0207(5) Uani 1 1 d . . . . .
F453 F 1.09826(11) 0.30608(10) 0.75096(9) 0.0243(5) Uani 1 1 d . . . . .
F454 F 1.12344(11) 0.42079(9) 0.76389(9) 0.0227(5) Uani 1 1 d . . . . .
F455 F 1.24336(11) 0.47612(9) 0.79831(8) 0.0198(5) Uani 1 1 d . . . . .
F461 F 1.30571(12) 0.36957(10) 0.71784(8) 0.0252(6) Uani 1 1 d . . . . .
F462 F 1.37700(15) 0.36473(11) 0.66442(10) 0.0420(7) Uani 1 1 d . . . . .
F463 F 1.50759(15) 0.40035(12) 0.70286(12) 0.0455(8) Uani 1 1 d . . . . .
F464 F 1.56704(12) 0.43913(11) 0.79890(11) 0.0353(7) Uani 1 1 d . . . . .
F465 F 1.49752(11) 0.44377(10) 0.85385(9) 0.0243(5) Uani 1 1 d . . . . .
O13 O 1.33080(12) 0.56726(10) 0.76130(9) 0.0116(5) Uani 1 1 d . . . . .
O14 O 1.33925(12) 0.57843(10) 0.86058(9) 0.0105(5) Uani 1 1 d . . . . .
O15 O 1.36983(13) 0.47832(10) 0.82720(10) 0.0154(6) Uani 1 1 d . . . . .
N5 N 1.45506(15) 0.58463(13) 0.84286(11) 0.0110(7) Uani 1 1 d . . . . .
C13 C 1.32227(18) 0.57433(15) 0.71306(13) 0.0115(8) Uani 1 1 d . . . . .
C14 C 1.30833(18) 0.60685(15) 0.88403(13) 0.0099(8) Uani 1 1 d . . . . .
C15 C 1.36092(19) 0.42002(15) 0.82210(14) 0.0134(8) Uani 1 1 d . . . . .
C380 C 1.28585(19) 0.51723(16) 0.68161(14) 0.0153(8) Uani 1 1 d . . . . .
C381 C 1.2275(2) 0.49335(18) 0.68470(15) 0.0218(9) Uani 1 1 d . . . . .
C382 C 1.1896(2) 0.4446(2) 0.65667(17) 0.0319(11) Uani 1 1 d . . . . .
C383 C 1.2089(3) 0.41884(19) 0.62367(17) 0.0357(12) Uani 1 1 d . . . . .
C384 C 1.2657(2) 0.44134(18) 0.61879(16) 0.0282(11) Uani 1 1 d . . . . .
C385 C 1.3032(2) 0.48999(16) 0.64748(14) 0.0174(9) Uani 1 1 d . . . . .
C390 C 1.27745(18) 0.61950(16) 0.69520(13) 0.0120(8) Uani 1 1 d . . . . .
C391 C 1.22956(19) 0.61689(17) 0.64904(14) 0.0173(9) Uani 1 1 d . . . . .
C392 C 1.1875(2) 0.65514(19) 0.63515(15) 0.0221(10) Uani 1 1 d . . . . .
C393 C 1.1925(2) 0.69930(18) 0.66740(15) 0.0221(10) Uani 1 1 d . . . . .
C394 C 1.2410(2) 0.70502(17) 0.71324(15) 0.0189(9) Uani 1 1 d . . . . .
C395 C 1.28303(18) 0.66651(16) 0.72626(13) 0.0128(8) Uani 1 1 d . . . . .
C400 C 1.38915(18) 0.59343(15) 0.70957(13) 0.0119(8) Uani 1 1 d . . . . .
C401 C 1.40900(19) 0.64223(16) 0.69142(13) 0.0131(8) Uani 1 1 d . . . . .
C402 C 1.47189(19) 0.65734(16) 0.69316(14) 0.0174(9) Uani 1 1 d . . . . .
C403 C 1.51762(19) 0.62358(17) 0.71278(15) 0.0198(9) Uani 1 1 d . . . . .
C404 C 1.49975(19) 0.57436(17) 0.73065(15) 0.0179(9) Uani 1 1 d . . . . .
C405 C 1.43754(19) 0.56098(15) 0.72884(14) 0.0144(8) Uani 1 1 d . . . . .
C410 C 1.33668(18) 0.60349(15) 0.94005(14) 0.0124(8) Uani 1 1 d . . . . .
C411 C 1.31303(19) 0.63387(16) 0.96915(14) 0.0151(8) Uani 1 1 d . . . . .
C412 C 1.33317(19) 0.63243(17) 1.01888(14) 0.0171(9) Uani 1 1 d . . . . .
C413 C 1.37822(19) 0.59923(17) 1.04186(14) 0.0182(9) Uani 1 1 d . . . . .
C414 C 1.40330(19) 0.56878(16) 1.01467(15) 0.0174(9) Uani 1 1 d . . . . .
C415 C 1.38375(18) 0.57236(15) 0.96463(14) 0.0124(8) Uani 1 1 d . . . . .
C420 C 1.32103(18) 0.67110(15) 0.87687(13) 0.0113(8) Uani 1 1 d . . . . .
C421 C 1.27582(19) 0.70734(16) 0.86103(14) 0.0148(8) Uani 1 1 d . . . . .
C422 C 1.2937(2) 0.76268(16) 0.85334(14) 0.0181(9) Uani 1 1 d . . . . .
C423 C 1.3570(2) 0.78381(16) 0.86175(15) 0.0198(9) Uani 1 1 d . . . . .
C424 C 1.40423(19) 0.75077(16) 0.87996(14) 0.0162(9) Uani 1 1 d . . . . .
C425 C 1.38567(19) 0.69577(15) 0.88822(13) 0.0129(8) Uani 1 1 d . . . . .
C430 C 1.23513(18) 0.57934(15) 0.86150(14) 0.0117(8) Uani 1 1 d . . . . .
C431 C 1.20307(19) 0.54298(16) 0.88404(14) 0.0147(8) Uani 1 1 d . . . . .
C432 C 1.13934(19) 0.51621(16) 0.85992(15) 0.0171(9) Uani 1 1 d . . . . .
C433 C 1.10610(18) 0.52328(16) 0.81192(15) 0.0167(9) Uani 1 1 d . . . . .
C434 C 1.13692(19) 0.55720(16) 0.78757(14) 0.0151(8) Uani 1 1 d . . . . .
C435 C 1.19970(18) 0.58423(15) 0.81253(14) 0.0114(8) Uani 1 1 d . . . . .
C440 C 1.38855(18) 0.39978(15) 0.87415(14) 0.0144(8) Uani 1 1 d . . . . .
C441 C 1.36801(18) 0.42104(15) 0.90923(15) 0.0145(8) Uani 1 1 d . . . . .
C442 C 1.39255(19) 0.41057(16) 0.95735(15) 0.0166(9) Uani 1 1 d . . . . .
C443 C 1.43829(19) 0.37526(17) 0.97266(15) 0.0188(9) Uani 1 1 d . . . . .
C444 C 1.45622(18) 0.34957(16) 0.93855(15) 0.0158(9) Uani 1 1 d . U . . .
C445 C 1.43166(19) 0.36151(16) 0.89077(15) 0.0165(9) Uani 1 1 d . . . . .
C450 C 1.28888(19) 0.39145(15) 0.80171(13) 0.0133(8) Uani 1 1 d . . . . .
C451 C 1.27299(19) 0.33256(16) 0.79515(14) 0.0134(8) Uani 1 1 d . . . . .
C452 C 1.2106(2) 0.30385(15) 0.77882(14) 0.0161(9) Uani 1 1 d . . . . .
C453 C 1.15940(19) 0.33324(16) 0.76745(14) 0.0164(9) Uani 1 1 d . . . . .
C454 C 1.17303(19) 0.39149(17) 0.77418(14) 0.0169(9) Uani 1 1 d . . . . .
C455 C 1.23615(19) 0.41918(15) 0.79148(14) 0.0133(8) Uani 1 1 d . . . . .
C460 C 1.3982(2) 0.40537(15) 0.78923(15) 0.0165(9) Uani 1 1 d . . . . .
C461 C 1.3706(2) 0.38593(16) 0.74108(16) 0.0204(9) Uani 1 1 d . . . . .
C462 C 1.4071(2) 0.38276(18) 0.71157(16) 0.0273(11) Uani 1 1 d . . . . .
C463 C 1.4732(2) 0.40110(18) 0.73173(18) 0.0283(11) Uani 1 1 d . . . . .
C464 C 1.5027(2) 0.42011(17) 0.77930(18) 0.0263(11) Uani 1 1 d . . . . .
C465 C 1.46575(19) 0.42288(16) 0.80791(15) 0.0165(9) Uani 1 1 d . U . . .
C510 C 1.50253(18) 0.56180(17) 0.87630(14) 0.0153(8) Uani 1 1 d . . . . .
H510 H 1.491016 0.527252 0.888229 0.018 Uiso 1 1 calc R . . . .
C511 C 1.5671(2) 0.58717(19) 0.89359(15) 0.0232(10) Uani 1 1 d . . . . .
H511 H 1.599487 0.569670 0.916337 0.028 Uiso 1 1 calc R . . . .
C512 C 1.5842(2) 0.63807(19) 0.87754(15) 0.0245(10) Uani 1 1 d . . . . .
H512 H 1.628357 0.655960 0.888869 0.029 Uiso 1 1 calc R . . . .
C513 C 1.5358(2) 0.66273(18) 0.84458(15) 0.0208(9) Uani 1 1 d . . . . .
H513 H 1.546057 0.698245 0.833561 0.025 Uiso 1 1 calc R . . . .
C514 C 1.47242(18) 0.63480(16) 0.82809(13) 0.0131(8) Uani 1 1 d . . . . .
H514 H 1.439490 0.651697 0.805264 0.016 Uiso 1 1 calc R . . . .


_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 1.711(3) . ?
Al1 O2 1.699(3) . ?
Al1 O3 1.704(3) . ?
Al1 N1 1.974(3) . ?
F21 C21 1.341(5) . ?
F22 C22 1.341(5) . ?
F23 C23 1.333(5) . ?
F24 C24 1.337(5) . ?
F25 C25 1.351(5) . ?
F31 C31 1.344(5) . ?
F32 C32 1.342(5) . ?
F33 C33 1.341(5) . ?
F34 C34 1.343(5) . ?
F35 C35 1.344(5) . ?
F41 C41 1.351(4) . ?
F42 C42 1.343(5) . ?
F43 C43 1.338(5) . ?
F44 C44 1.347(5) . ?
F45 C45 1.345(4) . ?
F51 C51 1.342(5) . ?
F52 C52 1.351(6) . ?
F53 C53 1.347(5) . ?
F54 C54 1.335(6) . ?
F55 C55 1.339(5) . ?
F61 C61 1.346(5) . ?
F62 C62 1.349(5) . ?
F63 C63 1.347(5) . ?
F64 C64 1.334(5) . ?
F65 C65 1.340(5) . ?
F71 C71 1.346(5) . ?
F72 C72 1.340(5) . ?
F73 C73 1.335(5) . ?
F74 C74 1.348(5) . ?
F75 C75 1.347(5) . ?
F81 C81 1.346(4) . ?
F82 C82 1.347(5) . ?
F83 C83 1.341(5) . ?
F84 C84 1.341(5) . ?
F85 C85 1.339(4) . ?
F91 C91 1.341(4) . ?
F92 C92 1.348(5) . ?
F93 C93 1.335(5) . ?
F94 C94 1.331(5) . ?
F95 C95 1.360(4) . ?
F101 C101 1.348(4) . ?
F102 C102 1.341(4) . ?
F103 C103 1.335(5) . ?
F104 C104 1.340(5) . ?
F105 C105 1.355(5) . ?
O1 C1 1.385(4) . ?
O2 C2 1.378(4) . ?
O3 C3 1.383(4) . ?
N1 C470 1.344(5) . ?
N1 C474 1.351(5) . ?
C1 C20 1.566(5) . ?
C1 C30 1.560(5) . ?
C1 C40 1.547(5) . ?
C2 C50 1.548(5) . ?
C2 C60 1.564(5) . ?
C2 C70 1.543(5) . ?
C3 C80 1.569(5) . ?
C3 C90 1.553(5) . ?
C3 C100 1.552(5) . ?
C20 C21 1.395(6) . ?
C20 C25 1.379(6) . ?
C21 C22 1.383(6) . ?
C22 C23 1.371(6) . ?
C23 C24 1.363(6) . ?
C24 C25 1.386(6) . ?
C30 C31 1.396(6) . ?
C30 C35 1.388(6) . ?
C31 C32 1.379(6) . ?
C32 C33 1.367(7) . ?
C33 C34 1.367(7) . ?
C34 C35 1.384(6) . ?
C40 C41 1.393(5) . ?
C40 C45 1.395(5) . ?
C41 C42 1.362(6) . ?
C42 C43 1.383(6) . ?
C43 C44 1.367(6) . ?
C44 C45 1.374(6) . ?
C50 C51 1.382(6) . ?
C50 C55 1.396(6) . ?
C51 C52 1.387(6) . ?
C52 C53 1.366(8) . ?
C53 C54 1.363(8) . ?
C54 C55 1.376(7) . ?
C60 C61 1.393(6) . ?
C60 C65 1.384(6) . ?
C61 C62 1.385(6) . ?
C62 C63 1.360(7) . ?
C63 C64 1.376(7) . ?
C64 C65 1.386(6) . ?
C70 C71 1.392(6) . ?
C70 C75 1.389(6) . ?
C71 C72 1.378(6) . ?
C72 C73 1.371(7) . ?
C73 C74 1.368(7) . ?
C74 C75 1.385(6) . ?
C80 C81 1.392(6) . ?
C80 C85 1.391(6) . ?
C81 C82 1.385(6) . ?
C82 C83 1.372(6) . ?
C83 C84 1.363(6) . ?
C84 C85 1.382(6) . ?
C90 C91 1.397(5) . ?
C90 C95 1.381(5) . ?
C91 C92 1.378(6) . ?
C92 C93 1.365(6) . ?
C93 C94 1.390(6) . ?
C94 C95 1.369(6) . ?
C100 C101 1.388(5) . ?
C100 C105 1.388(6) . ?
C101 C102 1.386(5) . ?
C102 C103 1.371(6) . ?
C103 C104 1.375(6) . ?
C104 C105 1.368(6) . ?
C470 C471 1.378(6) . ?
C471 C472 1.382(6) . ?
C472 C473 1.384(6) . ?
C473 C474 1.376(6) . ?
Al3 O7 1.710(3) . ?
Al3 O8 1.700(3) . ?
Al3 O9 1.706(3) . ?
Al3 N3 1.956(3) . ?
F201 C201 1.344(5) . ?
F202 C202 1.334(5) . ?
F203 C203 1.336(5) . ?
F204 C204 1.348(5) . ?
F205 C205 1.354(4) . ?
F211 C211 1.350(4) . ?
F212 C212 1.342(5) . ?
F213 C213 1.328(5) . ?
F214 C214 1.349(5) . ?
F215 C215 1.347(4) . ?
F221 C221 1.351(5) . ?
F222 C222 1.341(5) . ?
F223 C223 1.341(5) . ?
F224 C224 1.342(5) . ?
F225 C225 1.343(5) . ?
F231 C231 1.345(4) . ?
F232 C232 1.344(5) . ?
F233 C233 1.342(5) . ?
F234 C234 1.343(5) . ?
F235 C235 1.352(5) . ?
F241 C241 1.347(4) . ?
F242 C242 1.339(4) . ?
F243 C243 1.342(5) . ?
F244 C244 1.343(4) . ?
F245 C245 1.339(4) . ?
F251 C251 1.345(4) . ?
F252 C252 1.345(5) . ?
F253 C253 1.343(5) . ?
F254 C254 1.337(5) . ?
F255 C255 1.350(5) . ?
F261 C261 1.351(4) . ?
F262 C262 1.340(5) . ?
F263 C263 1.321(5) . ?
F264 C264 1.351(4) . ?
F265 C265 1.349(5) . ?
F271 C271 1.359(6) . ?
F272 C272 1.347(6) . ?
F273 C273 1.345(5) . ?
F274 C274 1.353(6) . ?
F275 C275 1.326(5) . ?
F281 C281 1.356(4) . ?
F282 C282 1.339(4) . ?
F283 C283 1.326(5) . ?
F284 C284 1.343(5) . ?
F285 C285 1.343(4) . ?
O7 C7 1.391(4) . ?
O8 C8 1.379(4) . ?
O9 C9 1.382(4) . ?
N3 C490 1.361(5) . ?
N3 C494 1.344(5) . ?
C7 C200 1.551(5) . ?
C7 C210 1.557(5) . ?
C7 C220 1.548(5) . ?
C8 C230 1.551(5) . ?
C8 C240 1.557(5) . ?
C8 C250 1.555(5) . ?
C9 C260 1.554(6) . ?
C9 C270 1.567(5) . ?
C9 C280 1.542(6) . ?
C200 C201 1.393(6) . ?
C200 C205 1.387(5) . ?
C201 C202 1.371(6) . ?
C202 C203 1.378(6) . ?
C203 C204 1.368(6) . ?
C204 C205 1.385(6) . ?
C210 C211 1.389(5) . ?
C210 C215 1.389(5) . ?
C211 C212 1.378(6) . ?
C212 C213 1.371(6) . ?
C213 C214 1.374(6) . ?
C214 C215 1.368(6) . ?
C220 C221 1.388(5) . ?
C220 C225 1.391(6) . ?
C221 C222 1.379(6) . ?
C222 C223 1.365(6) . ?
C223 C224 1.375(6) . ?
C224 C225 1.379(6) . ?
C230 C231 1.390(5) . ?
C230 C235 1.385(5) . ?
C231 C232 1.375(6) . ?
C232 C233 1.369(6) . ?
C233 C234 1.365(6) . ?
C234 C235 1.388(6) . ?
C240 C241 1.389(5) . ?
C240 C245 1.390(5) . ?
C241 C242 1.377(6) . ?
C242 C243 1.364(6) . ?
C243 C244 1.371(6) . ?
C244 C245 1.396(6) . ?
C250 C251 1.399(6) . ?
C250 C255 1.389(6) . ?
C251 C252 1.367(6) . ?
C252 C253 1.364(6) . ?
C253 C254 1.374(6) . ?
C254 C255 1.387(6) . ?
C260 C261 1.387(6) . ?
C260 C265 1.396(5) . ?
C261 C262 1.382(6) . ?
C262 C263 1.372(6) . ?
C263 C264 1.378(6) . ?
C264 C265 1.367(6) . ?
C270 C271 1.373(6) . ?
C270 C275 1.399(6) . ?
C271 C272 1.391(7) . ?
C272 C273 1.368(8) . ?
C273 C274 1.337(7) . ?
C274 C275 1.402(6) . ?
C280 C281 1.393(5) . ?
C280 C285 1.387(5) . ?
C281 C282 1.364(6) . ?
C282 C283 1.384(6) . ?
C283 C284 1.379(6) . ?
C284 C285 1.377(6) . ?
C490 C491 1.381(6) . ?
C491 C492 1.384(7) . ?
C492 C493 1.375(7) . ?
C493 C494 1.388(6) . ?
Al4 O10 1.713(3) . ?
Al4 O11 1.697(3) . ?
Al4 O12 1.707(3) . ?
Al4 N4 1.964(3) . ?
F291 C291 1.344(5) . ?
F292 C292 1.345(5) . ?
F293 C293 1.338(5) . ?
F294 C294 1.341(5) . ?
F295 C295 1.345(5) . ?
F301 C301 1.349(4) . ?
F302 C302 1.340(5) . ?
F303 C303 1.331(5) . ?
F304 C304 1.350(4) . ?
F305 C305 1.348(4) . ?
F311 C311 1.347(4) . ?
F312 C312 1.338(5) . ?
F313 C313 1.337(5) . ?
F315 C315 1.340(5) . ?
F320 C314 1.338(5) . ?
F321 C321 1.345(4) . ?
F322 C322 1.341(4) . ?
F323 C323 1.336(4) . ?
F324 C324 1.349(4) . ?
F325 C325 1.340(4) . ?
F331 C331 1.338(5) . ?
F332 C332 1.347(5) . ?
F333 C333 1.349(5) . ?
F334 C334 1.343(5) . ?
F335 C335 1.343(5) . ?
F341 C341 1.336(4) . ?
F342 C342 1.343(5) . ?
F343 C343 1.334(5) . ?
F344 C344 1.351(5) . ?
F345 C345 1.347(5) . ?
F351 C351 1.344(4) . ?
F352 C352 1.335(4) . ?
F353 C353 1.343(4) . ?
F354 C354 1.344(4) . ?
F355 C355 1.343(4) . ?
F361 C361 1.343(4) . ?
F362 C362 1.345(4) . ?
F363 C363 1.336(4) . ?
F364 C364 1.342(4) . ?
F365 C365 1.353(4) . ?
F371 C371 1.346(4) . ?
F372 C372 1.341(4) . ?
F373 C373 1.342(4) . ?
F374 C374 1.335(4) . ?
F375 C375 1.340(4) . ?
O10 C10 1.387(4) . ?
O11 C11 1.375(4) . ?
O12 C12 1.381(4) . ?
N4 C500 1.355(5) . ?
N4 C504 1.353(5) . ?
C10 C290 1.558(5) . ?
C10 C300 1.551(5) . ?
C10 C310 1.562(5) . ?
C11 C075 1.548(5) . ?
C11 C330 1.563(5) . ?
C11 C340 1.553(5) . ?
C12 C350 1.556(5) . ?
C12 C360 1.560(5) . ?
C12 C370 1.562(5) . ?
C075 C321 1.390(5) . ?
C075 C325 1.383(5) . ?
C290 C291 1.390(6) . ?
C290 C295 1.394(5) . ?
C291 C292 1.388(6) . ?
C292 C293 1.359(6) . ?
C293 C294 1.371(6) . ?
C294 C295 1.383(6) . ?
C300 C301 1.390(5) . ?
C300 C305 1.392(5) . ?
C301 C302 1.368(6) . ?
C302 C303 1.383(6) . ?
C303 C304 1.363(6) . ?
C304 C305 1.379(6) . ?
C310 C311 1.385(5) . ?
C310 C315 1.394(5) . ?
C311 C312 1.387(6) . ?
C312 C313 1.367(6) . ?
C313 C314 1.384(6) . ?
C314 C315 1.378(6) . ?
C321 C322 1.375(5) . ?
C322 C323 1.374(6) . ?
C323 C324 1.367(6) . ?
C324 C325 1.387(5) . ?
C330 C331 1.396(6) . ?
C330 C335 1.387(6) . ?
C331 C332 1.383(6) . ?
C332 C333 1.366(7) . ?
C333 C334 1.370(7) . ?
C334 C335 1.389(6) . ?
C340 C341 1.385(6) . ?
C340 C345 1.401(5) . ?
C341 C342 1.381(5) . ?
C342 C343 1.383(6) . ?
C343 C344 1.363(6) . ?
C344 C345 1.375(6) . ?
C350 C351 1.392(5) . ?
C350 C355 1.386(5) . ?
C351 C352 1.375(5) . ?
C352 C353 1.378(5) . ?
C353 C354 1.371(5) . ?
C354 C355 1.384(5) . ?
C360 C361 1.391(5) . ?
C360 C365 1.386(5) . ?
C361 C362 1.378(5) . ?
C362 C363 1.375(6) . ?
C363 C364 1.376(6) . ?
C364 C365 1.373(5) . ?
C370 C371 1.385(5) . ?
C370 C375 1.390(5) . ?
C371 C372 1.387(5) . ?
C372 C373 1.366(6) . ?
C373 C374 1.372(6) . ?
C374 C375 1.369(5) . ?
C500 C501 1.381(6) . ?
C501 C502 1.383(6) . ?
C502 C503 1.390(6) . ?
C503 C504 1.380(6) . ?
Al2 O4 1.715(3) . ?
Al2 O5 1.695(3) . ?
Al2 O6 1.719(3) . ?
Al2 N2 1.971(3) . ?
F111 C111 1.347(4) . ?
F112 C112 1.336(4) . ?
F113 C113 1.336(4) . ?
F114 C114 1.343(4) . ?
F115 C115 1.349(4) . ?
F121 C121 1.349(4) . ?
F122 C122 1.346(5) . ?
F123 C123 1.334(5) . ?
F124 C124 1.346(5) . ?
F125 C125 1.351(4) . ?
F131 C131 1.343(5) . ?
F132 C132 1.349(5) . ?
F133 C133 1.340(5) . ?
F134 C134 1.342(5) . ?
F135 C135 1.348(5) . ?
F141 C141 1.342(4) . ?
F142 C142 1.343(5) . ?
F143 C143 1.339(4) . ?
F144 C144 1.341(4) . ?
F145 C145 1.345(4) . ?
F151 C151 1.344(4) . ?
F152 C152 1.341(5) . ?
F153 C153 1.349(4) . ?
F154 C154 1.345(5) . ?
F155 C155 1.339(4) . ?
F161 C161 1.338(4) . ?
F162 C162 1.343(5) . ?
F163 C163 1.338(4) . ?
F164 C164 1.340(4) . ?
F165 C165 1.348(4) . ?
F171 C171 1.352(4) . ?
F172 C172 1.350(4) . ?
F173 C173 1.334(4) . ?
F174 C174 1.337(4) . ?
F175 C175 1.343(4) . ?
F181 C181 1.345(5) . ?
F182 C182 1.344(6) . ?
F183 C183 1.346(5) . ?
F184 C184 1.343(6) . ?
F185 C185 1.336(5) . ?
F191 C191 1.344(5) . ?
F192 C192 1.336(5) . ?
F193 C193 1.341(5) . ?
F194 C194 1.339(5) . ?
F195 C195 1.349(4) . ?
O4 C4 1.388(4) . ?
O5 C5 1.380(4) . ?
O6 C6 1.387(4) . ?
N2 C480 1.347(5) . ?
N2 C484 1.350(5) . ?
C4 C110 1.551(5) . ?
C4 C120 1.563(5) . ?
C4 C130 1.562(5) . ?
C5 C140 1.545(5) . ?
C5 C150 1.561(5) . ?
C5 C160 1.546(5) . ?
C6 C170 1.556(5) . ?
C6 C180 1.550(5) . ?
C6 C190 1.547(5) . ?
C110 C111 1.397(5) . ?
C110 C115 1.389(5) . ?
C111 C112 1.367(5) . ?
C112 C113 1.384(6) . ?
C113 C114 1.371(6) . ?
C114 C115 1.377(6) . ?
C120 C121 1.386(5) . ?
C120 C125 1.382(5) . ?
C121 C122 1.379(6) . ?
C122 C123 1.373(6) . ?
C123 C124 1.363(6) . ?
C124 C125 1.380(6) . ?
C130 C131 1.393(6) . ?
C130 C135 1.387(5) . ?
C131 C132 1.381(6) . ?
C132 C133 1.376(7) . ?
C133 C134 1.363(6) . ?
C134 C135 1.384(6) . ?
C140 C141 1.386(5) . ?
C140 C145 1.397(5) . ?
C141 C142 1.384(5) . ?
C142 C143 1.371(6) . ?
C143 C144 1.375(6) . ?
C144 C145 1.378(5) . ?
C150 C151 1.387(5) . ?
C150 C155 1.390(5) . ?
C151 C152 1.379(5) . ?
C152 C153 1.371(6) . ?
C153 C154 1.363(6) . ?
C154 C155 1.387(6) . ?
C160 C161 1.391(5) . ?
C160 C165 1.397(5) . ?
C161 C162 1.379(5) . ?
C162 C163 1.367(6) . ?
C163 C164 1.382(6) . ?
C164 C165 1.368(5) . ?
C170 C171 1.379(5) . ?
C170 C175 1.399(5) . ?
C171 C172 1.375(5) . ?
C172 C173 1.378(6) . ?
C173 C174 1.373(6) . ?
C174 C175 1.371(5) . ?
C180 C181 1.389(6) . ?
C180 C185 1.396(6) . ?
C181 C182 1.374(6) . ?
C182 C183 1.370(8) . ?
C183 C184 1.364(8) . ?
C184 C185 1.386(6) . ?
C190 C191 1.404(5) . ?
C190 C195 1.384(5) . ?
C191 C192 1.374(6) . ?
C192 C193 1.371(6) . ?
C193 C194 1.369(6) . ?
C194 C195 1.388(5) . ?
C480 C481 1.378(5) . ?
C481 C482 1.380(6) . ?
C482 C483 1.377(6) . ?
C483 C484 1.373(5) . ?
Al5 O13 1.712(3) . ?
Al5 O14 1.699(3) . ?
Al5 O15 1.706(3) . ?
Al5 N5 1.965(3) . ?
F381 C381 1.340(5) . ?
F382 C382 1.348(5) . ?
F383 C383 1.343(5) . ?
F384 C384 1.335(5) . ?
F385 C385 1.341(5) . ?
F391 C391 1.353(5) . ?
F392 C392 1.344(5) . ?
F393 C393 1.327(5) . ?
F394 C394 1.340(4) . ?
F395 C395 1.341(4) . ?
F401 C401 1.348(4) . ?
F402 C402 1.347(4) . ?
F403 C403 1.331(4) . ?
F404 C404 1.337(4) . ?
F405 C405 1.351(4) . ?
F411 C411 1.346(4) . ?
F412 C412 1.338(4) . ?
F413 C413 1.332(4) . ?
F414 C414 1.344(4) . ?
F415 C415 1.344(4) . ?
F421 C421 1.338(4) . ?
F422 C422 1.348(5) . ?
F423 C423 1.351(4) . ?
F424 C424 1.335(4) . ?
F425 C425 1.343(4) . ?
F431 C431 1.342(4) . ?
F432 C432 1.346(4) . ?
F433 C433 1.336(4) . ?
F434 C434 1.335(4) . ?
F435 C435 1.346(4) . ?
F441 C441 1.352(4) . ?
F442 C442 1.338(5) . ?
F443 C443 1.331(5) . ?
F444 C444 1.338(4) . ?
F445 C445 1.345(4) . ?
F451 C451 1.342(4) . ?
F452 C452 1.339(4) . ?
F453 C453 1.331(4) . ?
F454 C454 1.348(4) . ?
F455 C455 1.355(4) . ?
F461 C461 1.351(5) . ?
F462 C462 1.330(5) . ?
F463 C463 1.344(5) . ?
F464 C464 1.342(5) . ?
F465 C465 1.321(5) . ?
O13 C13 1.385(4) . ?
O14 C14 1.375(4) . ?
O15 C15 1.383(4) . ?
N5 C510 1.356(5) . ?
N5 C514 1.347(5) . ?
C13 C380 1.567(5) . ?
C13 C390 1.559(5) . ?
C13 C400 1.545(5) . ?
C14 C410 1.548(5) . ?
C14 C420 1.565(5) . ?
C14 C430 1.559(5) . ?
C15 C440 1.554(5) . ?
C15 C450 1.543(5) . ?
C15 C460 1.557(5) . ?
C380 C381 1.386(6) . ?
C380 C385 1.386(6) . ?
C381 C382 1.384(6) . ?
C382 C383 1.369(7) . ?
C383 C384 1.370(7) . ?
C384 C385 1.387(6) . ?
C390 C391 1.384(5) . ?
C390 C395 1.396(5) . ?
C391 C392 1.377(6) . ?
C392 C393 1.369(6) . ?
C393 C394 1.378(6) . ?
C394 C395 1.379(5) . ?
C400 C401 1.386(5) . ?
C400 C405 1.389(5) . ?
C401 C402 1.385(5) . ?
C402 C403 1.371(6) . ?
C403 C404 1.376(6) . ?
C404 C405 1.366(5) . ?
C410 C411 1.402(5) . ?
C410 C415 1.378(5) . ?
C411 C412 1.372(6) . ?
C412 C413 1.372(6) . ?
C413 C414 1.384(6) . ?
C414 C415 1.388(5) . ?
C420 C421 1.393(5) . ?
C420 C425 1.395(5) . ?
C421 C422 1.383(5) . ?
C422 C423 1.363(6) . ?
C423 C424 1.376(6) . ?
C424 C425 1.384(5) . ?
C430 C431 1.388(5) . ?
C430 C435 1.389(5) . ?
C431 C432 1.386(5) . ?
C432 C433 1.367(6) . ?
C433 C434 1.377(6) . ?
C434 C435 1.375(5) . ?
C440 C441 1.391(5) . ?
C440 C445 1.400(5) . ?
C441 C442 1.368(6) . ?
C442 C443 1.383(6) . ?
C443 C444 1.375(6) . ?
C444 C445 1.369(6) . ?
C450 C451 1.398(5) . ?
C450 C455 1.383(5) . ?
C451 C452 1.367(6) . ?
C452 C453 1.378(6) . ?
C453 C454 1.382(6) . ?
C454 C455 1.371(6) . ?
C460 C461 1.361(6) . ?
C460 C465 1.401(6) . ?
C461 C462 1.404(6) . ?
C462 C463 1.377(7) . ?
C463 C464 1.346(7) . ?
C464 C465 1.390(6) . ?
C510 C511 1.382(6) . ?
C511 C512 1.378(6) . ?
C512 C513 1.387(6) . ?
C513 C514 1.378(5) . ?

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 N1 103.91(13) . . ?
O2 Al1 O1 113.98(14) . . ?
O2 Al1 O3 114.69(14) . . ?
O2 Al1 N1 99.45(14) . . ?
O3 Al1 O1 117.70(14) . . ?
O3 Al1 N1 103.95(14) . . ?
C1 O1 Al1 156.8(2) . . ?
C2 O2 Al1 165.5(3) . . ?
C3 O3 Al1 164.4(3) . . ?
C470 N1 Al1 121.1(3) . . ?
C470 N1 C474 117.6(3) . . ?
C474 N1 Al1 121.3(3) . . ?
O1 C1 C20 107.3(3) . . ?
O1 C1 C30 107.9(3) . . ?
O1 C1 C40 109.4(3) . . ?
C30 C1 C20 109.3(3) . . ?
C40 C1 C20 111.0(3) . . ?
C40 C1 C30 111.8(3) . . ?
O2 C2 C50 112.4(3) . . ?
O2 C2 C60 107.4(3) . . ?
O2 C2 C70 106.3(3) . . ?
C50 C2 C60 105.7(3) . . ?
C70 C2 C50 110.5(3) . . ?
C70 C2 C60 114.7(3) . . ?
O3 C3 C80 108.1(3) . . ?
O3 C3 C90 114.9(3) . . ?
O3 C3 C100 104.5(3) . . ?
C90 C3 C80 102.2(3) . . ?
C100 C3 C80 115.1(3) . . ?
C100 C3 C90 112.2(3) . . ?
C21 C20 C1 120.9(3) . . ?
C25 C20 C1 125.0(4) . . ?
C25 C20 C21 114.1(4) . . ?
F21 C21 C20 120.9(4) . . ?
F21 C21 C22 116.2(4) . . ?
C22 C21 C20 123.0(4) . . ?
F22 C22 C21 119.4(4) . . ?
F22 C22 C23 120.4(4) . . ?
C23 C22 C21 120.2(4) . . ?
F23 C23 C22 120.5(4) . . ?
F23 C23 C24 120.4(4) . . ?
C24 C23 C22 119.1(4) . . ?
F24 C24 C23 120.1(4) . . ?
F24 C24 C25 120.3(4) . . ?
C23 C24 C25 119.5(4) . . ?
F25 C25 C20 121.1(4) . . ?
F25 C25 C24 114.8(4) . . ?
C20 C25 C24 124.1(4) . . ?
C31 C30 C1 127.0(4) . . ?
C35 C30 C1 118.4(3) . . ?
C35 C30 C31 114.6(4) . . ?
F31 C31 C30 122.2(4) . . ?
F31 C31 C32 115.2(4) . . ?
C32 C31 C30 122.6(4) . . ?
F32 C32 C31 119.2(4) . . ?
F32 C32 C33 120.4(4) . . ?
C33 C32 C31 120.4(4) . . ?
F33 C33 C32 120.2(4) . . ?
F33 C33 C34 120.4(4) . . ?
C32 C33 C34 119.4(4) . . ?
F34 C34 C33 120.2(4) . . ?
F34 C34 C35 120.2(4) . . ?
C33 C34 C35 119.5(4) . . ?
F35 C35 C30 120.2(4) . . ?
F35 C35 C34 116.2(4) . . ?
C34 C35 C30 123.4(4) . . ?
C41 C40 C1 118.9(3) . . ?
C41 C40 C45 113.8(4) . . ?
C45 C40 C1 127.3(3) . . ?
F41 C41 C40 118.6(3) . . ?
F41 C41 C42 116.8(3) . . ?
C42 C41 C40 124.5(4) . . ?
F42 C42 C41 120.6(4) . . ?
F42 C42 C43 120.1(4) . . ?
C41 C42 C43 119.3(4) . . ?
F43 C43 C42 120.0(4) . . ?
F43 C43 C44 121.4(4) . . ?
C44 C43 C42 118.7(4) . . ?
F44 C44 C43 119.8(4) . . ?
F44 C44 C45 119.5(4) . . ?
C43 C44 C45 120.7(4) . . ?
F45 C45 C40 121.5(3) . . ?
F45 C45 C44 115.5(3) . . ?
C44 C45 C40 122.9(4) . . ?
C51 C50 C2 125.3(4) . . ?
C51 C50 C55 115.8(4) . . ?
C55 C50 C2 118.8(4) . . ?
F51 C51 C50 122.9(4) . . ?
F51 C51 C52 115.7(4) . . ?
C50 C51 C52 121.4(4) . . ?
F52 C52 C51 118.8(5) . . ?
F52 C52 C53 120.7(4) . . ?
C53 C52 C51 120.5(5) . . ?
F53 C53 C52 119.7(5) . . ?
F53 C53 C54 120.3(5) . . ?
C54 C53 C52 120.0(4) . . ?
F54 C54 C53 120.5(5) . . ?
F54 C54 C55 120.5(5) . . ?
C53 C54 C55 119.1(5) . . ?
F55 C55 C50 119.2(4) . . ?
F55 C55 C54 117.6(4) . . ?
C54 C55 C50 123.2(5) . . ?
C61 C60 C2 116.3(4) . . ?
C65 C60 C2 128.1(4) . . ?
C65 C60 C61 115.6(4) . . ?
F61 C61 C60 120.9(4) . . ?
F61 C61 C62 116.7(4) . . ?
C62 C61 C60 122.4(4) . . ?
F62 C62 C61 119.7(4) . . ?
F62 C62 C63 120.5(4) . . ?
C63 C62 C61 119.8(4) . . ?
F63 C63 C62 120.2(4) . . ?
F63 C63 C64 119.9(4) . . ?
C62 C63 C64 119.9(4) . . ?
F64 C64 C63 120.3(4) . . ?
F64 C64 C65 120.3(4) . . ?
C63 C64 C65 119.4(4) . . ?
F65 C65 C60 121.2(4) . . ?
F65 C65 C64 116.2(4) . . ?
C60 C65 C64 122.6(4) . . ?
C71 C70 C2 119.4(4) . . ?
C75 C70 C2 125.7(4) . . ?
C75 C70 C71 114.1(4) . . ?
F71 C71 C70 119.2(4) . . ?
F71 C71 C72 116.8(4) . . ?
C72 C71 C70 124.0(4) . . ?
F72 C72 C71 120.4(4) . . ?
F72 C72 C73 119.8(4) . . ?
C73 C72 C71 119.8(4) . . ?
F73 C73 C72 120.9(4) . . ?
F73 C73 C74 120.6(4) . . ?
C74 C73 C72 118.5(4) . . ?
F74 C74 C73 120.4(4) . . ?
F74 C74 C75 118.7(4) . . ?
C73 C74 C75 120.9(4) . . ?
F75 C75 C70 122.8(4) . . ?
F75 C75 C74 114.4(4) . . ?
C74 C75 C70 122.7(4) . . ?
C81 C80 C3 128.2(3) . . ?
C85 C80 C3 116.3(3) . . ?
C85 C80 C81 115.5(4) . . ?
F81 C81 C80 121.6(3) . . ?
F81 C81 C82 116.6(3) . . ?
C82 C81 C80 121.8(4) . . ?
F82 C82 C81 119.5(4) . . ?
F82 C82 C83 120.2(4) . . ?
C83 C82 C81 120.4(4) . . ?
F83 C83 C82 120.1(4) . . ?
F83 C83 C84 120.5(4) . . ?
C84 C83 C82 119.4(4) . . ?
F84 C84 C83 120.4(4) . . ?
F84 C84 C85 119.9(4) . . ?
C83 C84 C85 119.7(4) . . ?
F85 C85 C80 120.9(3) . . ?
F85 C85 C84 116.2(3) . . ?
C84 C85 C80 122.8(4) . . ?
C91 C90 C3 124.4(3) . . ?
C95 C90 C3 120.6(3) . . ?
C95 C90 C91 114.9(4) . . ?
F91 C91 C90 121.8(3) . . ?
F91 C91 C92 116.5(3) . . ?
C92 C91 C90 121.6(4) . . ?
F92 C92 C91 119.2(4) . . ?
F92 C92 C93 119.4(4) . . ?
C93 C92 C91 121.4(4) . . ?
F93 C93 C92 120.9(4) . . ?
F93 C93 C94 120.5(4) . . ?
C92 C93 C94 118.6(4) . . ?
F94 C94 C93 120.0(4) . . ?
F94 C94 C95 121.3(4) . . ?
C95 C94 C93 118.7(4) . . ?
F95 C95 C90 118.6(3) . . ?
F95 C95 C94 116.8(3) . . ?
C94 C95 C90 124.6(4) . . ?
C101 C100 C3 123.6(3) . . ?
C105 C100 C3 120.1(3) . . ?
C105 C100 C101 114.4(3) . . ?
F101 C101 C100 121.6(3) . . ?
F101 C101 C102 115.7(3) . . ?
C102 C101 C100 122.7(4) . . ?
F102 C102 C101 119.9(4) . . ?
F102 C102 C103 120.0(4) . . ?
C103 C102 C101 120.0(4) . . ?
F103 C103 C102 120.1(4) . . ?
F103 C103 C104 120.6(4) . . ?
C102 C103 C104 119.3(4) . . ?
F104 C104 C103 120.2(4) . . ?
F104 C104 C105 120.6(4) . . ?
C105 C104 C103 119.2(4) . . ?
F105 C105 C100 119.8(3) . . ?
F105 C105 C104 115.8(4) . . ?
C104 C105 C100 124.3(4) . . ?
N1 C470 C471 123.0(4) . . ?
C470 C471 C472 118.8(4) . . ?
C471 C472 C473 118.8(4) . . ?
C474 C473 C472 119.2(4) . . ?
N1 C474 C473 122.5(4) . . ?
O7 Al3 N3 103.44(14) . . ?
O8 Al3 O7 113.07(13) . . ?
O8 Al3 O9 115.16(14) . . ?
O8 Al3 N3 99.67(14) . . ?
O9 Al3 O7 117.30(14) . . ?
O9 Al3 N3 105.36(15) . . ?
C7 O7 Al3 157.6(2) . . ?
C8 O8 Al3 163.2(3) . . ?
C9 O9 Al3 176.4(3) . . ?
C490 N3 Al3 121.6(3) . . ?
C494 N3 Al3 119.7(3) . . ?
C494 N3 C490 118.6(4) . . ?
O7 C7 C200 108.3(3) . . ?
O7 C7 C210 107.8(3) . . ?
O7 C7 C220 108.8(3) . . ?
C200 C7 C210 110.8(3) . . ?
C220 C7 C200 112.6(3) . . ?
C220 C7 C210 108.2(3) . . ?
O8 C8 C230 106.0(3) . . ?
O8 C8 C240 111.7(3) . . ?
O8 C8 C250 109.6(3) . . ?
C230 C8 C240 111.0(3) . . ?
C230 C8 C250 114.6(3) . . ?
C250 C8 C240 104.1(3) . . ?
O9 C9 C260 107.8(3) . . ?
O9 C9 C270 105.6(3) . . ?
O9 C9 C280 114.1(3) . . ?
C260 C9 C270 116.2(3) . . ?
C280 C9 C260 104.4(3) . . ?
C280 C9 C270 109.0(3) . . ?
C201 C200 C7 118.5(3) . . ?
C205 C200 C7 127.3(3) . . ?
C205 C200 C201 114.1(4) . . ?
F201 C201 C200 118.4(3) . . ?
F201 C201 C202 117.1(4) . . ?
C202 C201 C200 124.4(4) . . ?
F202 C202 C201 120.5(4) . . ?
F202 C202 C203 120.2(4) . . ?
C201 C202 C203 119.3(4) . . ?
F203 C203 C202 120.6(4) . . ?
F203 C203 C204 120.6(4) . . ?
C204 C203 C202 118.8(4) . . ?
F204 C204 C203 120.3(4) . . ?
F204 C204 C205 119.1(4) . . ?
C203 C204 C205 120.6(4) . . ?
F205 C205 C200 122.3(3) . . ?
F205 C205 C204 114.9(3) . . ?
C204 C205 C200 122.8(4) . . ?
C211 C210 C7 124.6(3) . . ?
C215 C210 C7 120.6(3) . . ?
C215 C210 C211 114.8(3) . . ?
F211 C211 C210 121.4(3) . . ?
F211 C211 C212 115.2(3) . . ?
C212 C211 C210 123.4(4) . . ?
F212 C212 C211 119.7(4) . . ?
F212 C212 C213 120.7(4) . . ?
C213 C212 C211 119.6(4) . . ?
F213 C213 C212 120.2(4) . . ?
F213 C213 C214 121.0(4) . . ?
C212 C213 C214 118.7(4) . . ?
F214 C214 C213 119.0(4) . . ?
F214 C214 C215 120.2(4) . . ?
C215 C214 C213 120.8(4) . . ?
F215 C215 C210 121.1(3) . . ?
F215 C215 C214 116.3(3) . . ?
C214 C215 C210 122.6(4) . . ?
C221 C220 C7 127.1(4) . . ?
C221 C220 C225 114.6(4) . . ?
C225 C220 C7 118.0(3) . . ?
F221 C221 C220 121.6(4) . . ?
F221 C221 C222 115.3(3) . . ?
C222 C221 C220 123.1(4) . . ?
F222 C222 C221 119.8(4) . . ?
F222 C222 C223 120.0(4) . . ?
C223 C222 C221 120.2(4) . . ?
F223 C223 C222 120.3(4) . . ?
F223 C223 C224 120.5(4) . . ?
C222 C223 C224 119.2(4) . . ?
F224 C224 C223 120.2(4) . . ?
F224 C224 C225 120.2(4) . . ?
C223 C224 C225 119.5(4) . . ?
F225 C225 C220 120.0(3) . . ?
F225 C225 C224 116.3(4) . . ?
C224 C225 C220 123.4(4) . . ?
C231 C230 C8 119.2(3) . . ?
C235 C230 C8 125.3(3) . . ?
C235 C230 C231 114.9(4) . . ?
F231 C231 C230 119.6(3) . . ?
F231 C231 C232 116.8(3) . . ?
C232 C231 C230 123.6(4) . . ?
F232 C232 C231 120.5(4) . . ?
F232 C232 C233 120.1(4) . . ?
C233 C232 C231 119.4(4) . . ?
F233 C233 C232 120.2(4) . . ?
F233 C233 C234 120.5(4) . . ?
C234 C233 C232 119.3(4) . . ?
F234 C234 C233 120.8(4) . . ?
F234 C234 C235 118.9(4) . . ?
C233 C234 C235 120.4(4) . . ?
F235 C235 C230 122.8(4) . . ?
F235 C235 C234 114.9(3) . . ?
C230 C235 C234 122.3(4) . . ?
C241 C240 C8 118.8(3) . . ?
C241 C240 C245 115.8(4) . . ?
C245 C240 C8 125.4(3) . . ?
F241 C241 C240 119.3(3) . . ?
F241 C241 C242 117.1(3) . . ?
C242 C241 C240 123.6(4) . . ?
F242 C242 C241 120.7(4) . . ?
F242 C242 C243 120.4(4) . . ?
C243 C242 C241 119.0(4) . . ?
F243 C243 C242 119.9(4) . . ?
F243 C243 C244 120.0(4) . . ?
C242 C243 C244 120.1(4) . . ?
F244 C244 C243 120.7(4) . . ?
F244 C244 C245 119.2(3) . . ?
C243 C244 C245 120.1(4) . . ?
F245 C245 C240 123.1(3) . . ?
F245 C245 C244 115.6(3) . . ?
C240 C245 C244 121.3(3) . . ?
C251 C250 C8 117.2(3) . . ?
C255 C250 C8 128.2(4) . . ?
C255 C250 C251 114.6(4) . . ?
F251 C251 C250 119.5(3) . . ?
F251 C251 C252 117.1(4) . . ?
C252 C251 C250 123.4(4) . . ?
F252 C252 C251 120.0(4) . . ?
F252 C252 C253 120.1(4) . . ?
C253 C252 C251 119.9(4) . . ?
F253 C253 C252 120.9(4) . . ?
F253 C253 C254 119.7(4) . . ?
C252 C253 C254 119.5(4) . . ?
F254 C254 C253 120.0(4) . . ?
F254 C254 C255 120.2(4) . . ?
C253 C254 C255 119.8(4) . . ?
F255 C255 C250 121.8(4) . . ?
F255 C255 C254 115.6(4) . . ?
C254 C255 C250 122.6(4) . . ?
C261 C260 C9 116.7(3) . . ?
C261 C260 C265 114.4(4) . . ?
C265 C260 C9 128.8(4) . . ?
F261 C261 C260 120.4(3) . . ?
F261 C261 C262 116.1(3) . . ?
C262 C261 C260 123.5(4) . . ?
F262 C262 C261 120.1(4) . . ?
F262 C262 C263 120.0(4) . . ?
C263 C262 C261 119.8(4) . . ?
F263 C263 C262 121.3(4) . . ?
F263 C263 C264 120.3(4) . . ?
C262 C263 C264 118.4(4) . . ?
F264 C264 C263 119.3(4) . . ?
F264 C264 C265 119.9(4) . . ?
C265 C264 C263 120.8(4) . . ?
F265 C265 C260 121.0(4) . . ?
F265 C265 C264 116.2(3) . . ?
C264 C265 C260 122.9(4) . . ?
C271 C270 C9 120.5(4) . . ?
C271 C270 C275 115.1(4) . . ?
C275 C270 C9 123.5(4) . . ?
F271 C271 C270 119.6(4) . . ?
F271 C271 C272 116.7(4) . . ?
C270 C271 C272 123.6(5) . . ?
F272 C272 C271 119.1(5) . . ?
F272 C272 C273 121.8(5) . . ?
C273 C272 C271 118.9(5) . . ?
F273 C273 C272 119.5(5) . . ?
C274 C273 F273 120.5(5) . . ?
C274 C273 C272 120.0(4) . . ?
F274 C274 C275 118.4(5) . . ?
C273 C274 F274 120.8(4) . . ?
C273 C274 C275 120.7(5) . . ?
F275 C275 C270 124.9(4) . . ?
F275 C275 C274 113.7(4) . . ?
C270 C275 C274 121.4(4) . . ?
C281 C280 C9 119.5(3) . . ?
C285 C280 C9 125.4(4) . . ?
C285 C280 C281 114.8(4) . . ?
F281 C281 C280 118.4(4) . . ?
F281 C281 C282 117.1(3) . . ?
C282 C281 C280 124.3(4) . . ?
F282 C282 C281 121.0(4) . . ?
F282 C282 C283 119.9(4) . . ?
C281 C282 C283 119.1(4) . . ?
F283 C283 C282 120.1(4) . . ?
F283 C283 C284 121.2(4) . . ?
C284 C283 C282 118.7(4) . . ?
F284 C284 C283 119.7(4) . . ?
F284 C284 C285 119.6(4) . . ?
C285 C284 C283 120.7(4) . . ?
F285 C285 C280 121.5(4) . . ?
F285 C285 C284 116.2(3) . . ?
C284 C285 C280 122.3(4) . . ?
N3 C490 C491 121.4(4) . . ?
C490 C491 C492 119.2(4) . . ?
C493 C492 C491 119.7(4) . . ?
C492 C493 C494 118.6(4) . . ?
N3 C494 C493 122.4(4) . . ?
O10 Al4 N4 105.27(13) . . ?
O11 Al4 O10 113.60(13) . . ?
O11 Al4 O12 113.31(13) . . ?
O11 Al4 N4 98.76(13) . . ?
O12 Al4 O10 119.35(13) . . ?
O12 Al4 N4 103.26(13) . . ?
C10 O10 Al4 158.3(2) . . ?
C11 O11 Al4 169.2(3) . . ?
C12 O12 Al4 162.1(2) . . ?
C500 N4 Al4 120.7(3) . . ?
C504 N4 Al4 121.2(3) . . ?
C504 N4 C500 117.9(3) . . ?
O10 C10 C290 107.9(3) . . ?
O10 C10 C300 108.5(3) . . ?
O10 C10 C310 108.0(3) . . ?
C290 C10 C310 108.3(3) . . ?
C300 C10 C290 110.7(3) . . ?
C300 C10 C310 113.2(3) . . ?
O11 C11 C075 106.3(3) . . ?
O11 C11 C330 107.7(3) . . ?
O11 C11 C340 111.2(3) . . ?
C075 C11 C330 113.9(3) . . ?
C075 C11 C340 111.7(3) . . ?
C340 C11 C330 106.1(3) . . ?
O12 C12 C350 113.4(3) . . ?
O12 C12 C360 108.1(3) . . ?
O12 C12 C370 105.4(3) . . ?
C350 C12 C360 103.9(3) . . ?
C350 C12 C370 112.6(3) . . ?
C360 C12 C370 113.4(3) . . ?
C321 C075 C11 118.7(3) . . ?
C325 C075 C11 125.9(3) . . ?
C325 C075 C321 114.8(3) . . ?
C291 C290 C10 124.4(3) . . ?
C291 C290 C295 115.0(3) . . ?
C295 C290 C10 120.6(3) . . ?
F291 C291 C290 121.5(3) . . ?
F291 C291 C292 115.5(4) . . ?
C292 C291 C290 122.9(4) . . ?
F292 C292 C291 119.1(4) . . ?
F292 C292 C293 121.1(4) . . ?
C293 C292 C291 119.7(4) . . ?
F293 C293 C292 119.9(4) . . ?
F293 C293 C294 120.5(4) . . ?
C292 C293 C294 119.6(4) . . ?
F294 C294 C293 120.4(4) . . ?
F294 C294 C295 119.4(4) . . ?
C293 C294 C295 120.1(4) . . ?
F295 C295 C290 121.0(3) . . ?
F295 C295 C294 116.5(4) . . ?
C294 C295 C290 122.4(4) . . ?
C301 C300 C10 118.3(3) . . ?
C301 C300 C305 114.3(3) . . ?
C305 C300 C10 127.3(3) . . ?
F301 C301 C300 118.5(3) . . ?
F301 C301 C302 117.1(3) . . ?
C302 C301 C300 124.5(4) . . ?
F302 C302 C301 120.6(4) . . ?
F302 C302 C303 120.3(4) . . ?
C301 C302 C303 119.1(4) . . ?
F303 C303 C302 120.0(4) . . ?
F303 C303 C304 121.3(4) . . ?
C304 C303 C302 118.7(4) . . ?
F304 C304 C303 119.9(4) . . ?
F304 C304 C305 118.9(4) . . ?
C303 C304 C305 121.2(4) . . ?
F305 C305 C300 122.1(3) . . ?
F305 C305 C304 115.7(3) . . ?
C304 C305 C300 122.2(4) . . ?
C311 C310 C10 126.9(3) . . ?
C311 C310 C315 114.7(4) . . ?
C315 C310 C10 118.2(3) . . ?
F311 C311 C310 121.6(3) . . ?
F311 C311 C312 115.1(3) . . ?
C310 C311 C312 123.3(4) . . ?
F312 C312 C311 119.9(4) . . ?
F312 C312 C313 120.2(4) . . ?
C313 C312 C311 119.9(4) . . ?
F313 C313 C312 120.5(4) . . ?
F313 C313 C314 120.3(4) . . ?
C312 C313 C314 119.1(4) . . ?
F320 C314 C313 120.1(4) . . ?
F320 C314 C315 120.2(4) . . ?
C315 C314 C313 119.6(4) . . ?
F315 C315 C310 120.1(4) . . ?
F315 C315 C314 116.5(4) . . ?
C314 C315 C310 123.3(4) . . ?
F321 C321 C075 119.7(3) . . ?
F321 C321 C322 116.2(3) . . ?
C322 C321 C075 124.1(3) . . ?
F322 C322 C321 121.0(3) . . ?
F322 C322 C323 120.0(3) . . ?
C323 C322 C321 119.1(4) . . ?
F323 C323 C322 119.9(4) . . ?
F323 C323 C324 121.1(4) . . ?
C324 C323 C322 119.0(4) . . ?
F324 C324 C323 119.8(4) . . ?
F324 C324 C325 119.3(3) . . ?
C323 C324 C325 120.9(4) . . ?
F325 C325 C075 123.3(3) . . ?
F325 C325 C324 114.6(3) . . ?
C075 C325 C324 122.1(4) . . ?
C331 C330 C11 116.6(3) . . ?
C335 C330 C11 127.8(4) . . ?
C335 C330 C331 115.5(4) . . ?
F331 C331 C330 120.4(3) . . ?
F331 C331 C332 117.2(4) . . ?
C332 C331 C330 122.3(4) . . ?
F332 C332 C331 119.9(4) . . ?
F332 C332 C333 120.2(4) . . ?
C333 C332 C331 119.9(4) . . ?
F333 C333 C332 120.4(4) . . ?
F333 C333 C334 119.9(4) . . ?
C332 C333 C334 119.7(4) . . ?
F334 C334 C333 120.2(4) . . ?
F334 C334 C335 120.0(4) . . ?
C333 C334 C335 119.8(4) . . ?
F335 C335 C330 121.8(3) . . ?
F335 C335 C334 115.9(4) . . ?
C330 C335 C334 122.3(4) . . ?
C341 C340 C11 125.6(3) . . ?
C341 C340 C345 115.5(4) . . ?
C345 C340 C11 118.9(3) . . ?
F341 C341 C340 122.9(3) . . ?
F341 C341 C342 115.2(3) . . ?
C342 C341 C340 121.9(4) . . ?
F342 C342 C341 120.1(4) . . ?
F342 C342 C343 119.3(4) . . ?
C341 C342 C343 120.6(4) . . ?
F343 C343 C342 120.0(4) . . ?
F343 C343 C344 121.2(4) . . ?
C344 C343 C342 118.8(4) . . ?
F344 C344 C343 120.3(4) . . ?
F344 C344 C345 119.5(4) . . ?
C343 C344 C345 120.2(4) . . ?
F345 C345 C340 119.0(3) . . ?
F345 C345 C344 118.2(3) . . ?
C344 C345 C340 122.8(4) . . ?
C351 C350 C12 119.6(3) . . ?
C355 C350 C12 124.7(3) . . ?
C355 C350 C351 115.6(3) . . ?
F351 C351 C350 119.2(3) . . ?
F351 C351 C352 117.4(3) . . ?
C352 C351 C350 123.4(3) . . ?
F352 C352 C351 120.8(3) . . ?
F352 C352 C353 120.1(3) . . ?
C351 C352 C353 119.1(3) . . ?
F353 C353 C352 120.2(3) . . ?
F353 C353 C354 120.4(3) . . ?
C354 C353 C352 119.4(3) . . ?
F354 C354 C353 119.8(3) . . ?
F354 C354 C355 119.8(3) . . ?
C353 C354 C355 120.4(3) . . ?
F355 C355 C350 122.5(3) . . ?
F355 C355 C354 115.5(3) . . ?
C354 C355 C350 122.0(3) . . ?
C361 C360 C12 127.7(3) . . ?
C365 C360 C12 117.2(3) . . ?
C365 C360 C361 115.1(3) . . ?
F361 C361 C360 121.8(3) . . ?
F361 C361 C362 115.7(3) . . ?
C362 C361 C360 122.5(4) . . ?
F362 C362 C361 120.0(4) . . ?
F362 C362 C363 119.8(3) . . ?
C363 C362 C361 120.2(4) . . ?
F363 C363 C362 120.1(4) . . ?
F363 C363 C364 121.1(4) . . ?
C362 C363 C364 118.9(4) . . ?
F364 C364 C363 120.0(3) . . ?
F364 C364 C365 120.1(4) . . ?
C365 C364 C363 119.8(4) . . ?
F365 C365 C360 120.3(3) . . ?
F365 C365 C364 116.4(3) . . ?
C364 C365 C360 123.3(4) . . ?
C371 C370 C12 126.4(3) . . ?
C371 C370 C375 115.3(3) . . ?
C375 C370 C12 117.4(3) . . ?
F371 C371 C370 122.0(3) . . ?
F371 C371 C372 116.1(3) . . ?
C370 C371 C372 121.8(4) . . ?
F372 C372 C371 119.5(4) . . ?
F372 C372 C373 120.0(3) . . ?
C373 C372 C371 120.4(4) . . ?
F373 C373 C372 120.2(4) . . ?
F373 C373 C374 120.2(4) . . ?
C372 C373 C374 119.6(4) . . ?
F374 C374 C373 120.4(3) . . ?
F374 C374 C375 120.5(4) . . ?
C375 C374 C373 119.1(4) . . ?
F375 C375 C370 119.9(3) . . ?
F375 C375 C374 116.3(3) . . ?
C374 C375 C370 123.8(4) . . ?
N4 C500 C501 122.7(4) . . ?
C500 C501 C502 118.7(4) . . ?
C501 C502 C503 119.2(4) . . ?
C504 C503 C502 119.1(4) . . ?
N4 C504 C503 122.3(4) . . ?
O4 Al2 O6 118.65(13) . . ?
O4 Al2 N2 103.74(13) . . ?
O5 Al2 O4 112.86(13) . . ?
O5 Al2 O6 115.38(13) . . ?
O5 Al2 N2 100.45(13) . . ?
O6 Al2 N2 102.42(13) . . ?
C4 O4 Al2 157.3(2) . . ?
C5 O5 Al2 169.8(2) . . ?
C6 O6 Al2 160.6(2) . . ?
C480 N2 Al2 121.1(2) . . ?
C480 N2 C484 117.6(3) . . ?
C484 N2 Al2 121.3(3) . . ?
O4 C4 C110 108.9(3) . . ?
O4 C4 C120 107.9(3) . . ?
O4 C4 C130 107.8(3) . . ?
C110 C4 C120 111.0(3) . . ?
C110 C4 C130 112.5(3) . . ?
C120 C4 C130 108.5(3) . . ?
O5 C5 C140 111.8(3) . . ?
O5 C5 C150 107.4(3) . . ?
O5 C5 C160 106.5(3) . . ?
C140 C5 C150 105.5(3) . . ?
C140 C5 C160 111.3(3) . . ?
C160 C5 C150 114.4(3) . . ?
O6 C6 C170 113.2(3) . . ?
O6 C6 C180 108.4(3) . . ?
O6 C6 C190 104.5(3) . . ?
C180 C6 C170 104.0(3) . . ?
C190 C6 C170 113.1(3) . . ?
C190 C6 C180 113.7(3) . . ?
C111 C110 C4 118.4(3) . . ?
C115 C110 C4 127.5(3) . . ?
C115 C110 C111 114.1(3) . . ?
F111 C111 C110 118.7(3) . . ?
F111 C111 C112 117.0(3) . . ?
C112 C111 C110 124.3(3) . . ?
F112 C112 C111 120.7(3) . . ?
F112 C112 C113 120.1(4) . . ?
C111 C112 C113 119.1(4) . . ?
F113 C113 C112 119.9(4) . . ?
F113 C113 C114 121.2(4) . . ?
C114 C113 C112 118.9(4) . . ?
F114 C114 C113 119.7(4) . . ?
F114 C114 C115 119.8(4) . . ?
C113 C114 C115 120.5(3) . . ?
F115 C115 C110 121.7(3) . . ?
F115 C115 C114 115.3(3) . . ?
C114 C115 C110 122.9(4) . . ?
C121 C120 C4 121.0(3) . . ?
C125 C120 C4 124.5(3) . . ?
C125 C120 C121 114.5(3) . . ?
F121 C121 C120 121.2(3) . . ?
F121 C121 C122 115.9(3) . . ?
C122 C121 C120 122.9(4) . . ?
F122 C122 C121 119.7(4) . . ?
F122 C122 C123 120.1(4) . . ?
C123 C122 C121 120.2(4) . . ?
F123 C123 C122 120.3(4) . . ?
F123 C123 C124 120.9(4) . . ?
C124 C123 C122 118.8(4) . . ?
F124 C124 C123 120.3(4) . . ?
F124 C124 C125 119.8(4) . . ?
C123 C124 C125 119.8(4) . . ?
F125 C125 C120 121.3(3) . . ?
F125 C125 C124 115.1(3) . . ?
C124 C125 C120 123.6(4) . . ?
C131 C130 C4 117.8(3) . . ?
C135 C130 C4 127.2(4) . . ?
C135 C130 C131 114.9(4) . . ?
F131 C131 C130 120.7(3) . . ?
F131 C131 C132 116.5(4) . . ?
C132 C131 C130 122.7(4) . . ?
F132 C132 C131 119.6(4) . . ?
F132 C132 C133 120.1(4) . . ?
C133 C132 C131 120.3(4) . . ?
F133 C133 C132 120.6(4) . . ?
F133 C133 C134 120.5(4) . . ?
C134 C133 C132 118.8(4) . . ?
F134 C134 C133 120.3(4) . . ?
F134 C134 C135 119.5(4) . . ?
C133 C134 C135 120.2(4) . . ?
F135 C135 C130 121.6(3) . . ?
F135 C135 C134 115.3(3) . . ?
C134 C135 C130 123.1(4) . . ?
C141 C140 C5 125.5(3) . . ?
C141 C140 C145 115.4(3) . . ?
C145 C140 C5 119.0(3) . . ?
F141 C141 C140 122.9(3) . . ?
F141 C141 C142 115.4(3) . . ?
C142 C141 C140 121.7(4) . . ?
F142 C142 C141 119.2(4) . . ?
F142 C142 C143 119.6(4) . . ?
C143 C142 C141 121.1(4) . . ?
F143 C143 C142 120.5(4) . . ?
F143 C143 C144 120.7(4) . . ?
C142 C143 C144 118.9(4) . . ?
F144 C144 C143 119.9(4) . . ?
F144 C144 C145 120.6(4) . . ?
C143 C144 C145 119.5(4) . . ?
F145 C145 C140 119.1(3) . . ?
F145 C145 C144 117.5(3) . . ?
C144 C145 C140 123.3(4) . . ?
C151 C150 C5 116.9(3) . . ?
C151 C150 C155 115.6(3) . . ?
C155 C150 C5 127.5(3) . . ?
F151 C151 C150 120.5(3) . . ?
F151 C151 C152 116.7(3) . . ?
C152 C151 C150 122.8(4) . . ?
F152 C152 C151 120.3(4) . . ?
F152 C152 C153 120.4(4) . . ?
C153 C152 C151 119.3(4) . . ?
F153 C153 C152 119.9(4) . . ?
F153 C153 C154 120.2(4) . . ?
C154 C153 C152 120.0(4) . . ?
F154 C154 C153 120.0(4) . . ?
F154 C154 C155 120.1(4) . . ?
C153 C154 C155 120.0(4) . . ?
F155 C155 C150 122.1(3) . . ?
F155 C155 C154 115.9(3) . . ?
C154 C155 C150 121.9(4) . . ?
C161 C160 C5 126.0(3) . . ?
C161 C160 C165 114.7(3) . . ?
C165 C160 C5 118.8(3) . . ?
F161 C161 C160 123.0(3) . . ?
F161 C161 C162 114.9(3) . . ?
C162 C161 C160 122.1(4) . . ?
F162 C162 C161 119.2(4) . . ?
F162 C162 C163 119.9(4) . . ?
C163 C162 C161 120.8(4) . . ?
F163 C163 C162 121.4(4) . . ?
F163 C163 C164 119.4(4) . . ?
C162 C163 C164 119.2(4) . . ?
F164 C164 C163 120.3(3) . . ?
F164 C164 C165 120.7(3) . . ?
C165 C164 C163 119.0(4) . . ?
F165 C165 C160 119.5(3) . . ?
F165 C165 C164 116.4(3) . . ?
C164 C165 C160 124.1(3) . . ?
C171 C170 C6 125.4(3) . . ?
C171 C170 C175 114.8(3) . . ?
C175 C170 C6 119.5(3) . . ?
F171 C171 C170 122.1(3) . . ?
F171 C171 C172 115.3(3) . . ?
C172 C171 C170 122.6(3) . . ?
F172 C172 C171 119.9(3) . . ?
F172 C172 C173 119.4(3) . . ?
C171 C172 C173 120.7(4) . . ?
F173 C173 C172 120.1(4) . . ?
F173 C173 C174 121.1(4) . . ?
C174 C173 C172 118.8(4) . . ?
F174 C174 C173 120.1(3) . . ?
F174 C174 C175 120.5(3) . . ?
C175 C174 C173 119.5(3) . . ?
F175 C175 C170 118.8(3) . . ?
F175 C175 C174 117.6(3) . . ?
C174 C175 C170 123.6(3) . . ?
C181 C180 C6 117.1(4) . . ?
C181 C180 C185 115.4(4) . . ?
C185 C180 C6 127.6(4) . . ?
F181 C181 C180 120.6(4) . . ?
F181 C181 C182 116.7(4) . . ?
C182 C181 C180 122.7(4) . . ?
F182 C182 C181 119.9(5) . . ?
F182 C182 C183 120.2(4) . . ?
C183 C182 C181 119.8(5) . . ?
F183 C183 C182 120.1(5) . . ?
F183 C183 C184 120.1(5) . . ?
C184 C183 C182 119.7(4) . . ?
F184 C184 C183 120.5(4) . . ?
F184 C184 C185 119.7(5) . . ?
C183 C184 C185 119.8(5) . . ?
F185 C185 C180 121.7(4) . . ?
F185 C185 C184 116.2(4) . . ?
C184 C185 C180 122.1(5) . . ?
C191 C190 C6 118.6(3) . . ?
C195 C190 C6 125.5(3) . . ?
C195 C190 C191 114.6(3) . . ?
F191 C191 C190 120.2(3) . . ?
F191 C191 C192 116.1(3) . . ?
C192 C191 C190 123.7(4) . . ?
F192 C192 C191 120.4(4) . . ?
F192 C192 C193 120.3(4) . . ?
C193 C192 C191 119.2(4) . . ?
F193 C193 C192 120.5(4) . . ?
F193 C193 C194 119.9(4) . . ?
C194 C193 C192 119.7(4) . . ?
F194 C194 C193 120.1(4) . . ?
F194 C194 C195 119.7(4) . . ?
C193 C194 C195 120.1(4) . . ?
F195 C195 C190 121.6(3) . . ?
F195 C195 C194 115.7(3) . . ?
C190 C195 C194 122.6(4) . . ?
N2 C480 C481 122.5(4) . . ?
C480 C481 C482 119.1(4) . . ?
C483 C482 C481 118.8(4) . . ?
C484 C483 C482 119.3(4) . . ?
N2 C484 C483 122.6(4) . . ?
O13 Al5 N5 103.91(13) . . ?
O14 Al5 O13 114.54(13) . . ?
O14 Al5 O15 113.16(13) . . ?
O14 Al5 N5 100.21(13) . . ?
O15 Al5 O13 118.93(14) . . ?
O15 Al5 N5 102.81(14) . . ?
C13 O13 Al5 159.3(2) . . ?
C14 O14 Al5 166.3(2) . . ?
C15 O15 Al5 165.0(3) . . ?
C510 N5 Al5 121.0(3) . . ?
C514 N5 Al5 121.3(3) . . ?
C514 N5 C510 117.6(3) . . ?
O13 C13 C380 108.3(3) . . ?
O13 C13 C390 108.0(3) . . ?
O13 C13 C400 109.4(3) . . ?
C390 C13 C380 107.8(3) . . ?
C400 C13 C380 112.2(3) . . ?
C400 C13 C390 111.0(3) . . ?
O14 C14 C410 112.3(3) . . ?
O14 C14 C420 108.6(3) . . ?
O14 C14 C430 106.2(3) . . ?
C410 C14 C420 105.1(3) . . ?
C410 C14 C430 111.0(3) . . ?
C430 C14 C420 113.8(3) . . ?
O15 C15 C440 107.6(3) . . ?
O15 C15 C450 113.9(3) . . ?
O15 C15 C460 105.3(3) . . ?
C440 C15 C460 113.4(3) . . ?
C450 C15 C440 103.8(3) . . ?
C450 C15 C460 113.0(3) . . ?
C381 C380 C13 117.7(3) . . ?
C385 C380 C13 126.4(3) . . ?
C385 C380 C381 115.6(4) . . ?
F381 C381 C380 120.9(4) . . ?
F381 C381 C382 116.3(4) . . ?
C382 C381 C380 122.6(4) . . ?
F382 C382 C381 119.7(4) . . ?
F382 C382 C383 120.5(4) . . ?
C383 C382 C381 119.8(4) . . ?
F383 C383 C382 120.3(5) . . ?
F383 C383 C384 120.0(4) . . ?
C382 C383 C384 119.7(4) . . ?
F384 C384 C383 120.7(4) . . ?
F384 C384 C385 119.7(4) . . ?
C383 C384 C385 119.6(4) . . ?
F385 C385 C380 122.1(3) . . ?
F385 C385 C384 115.2(4) . . ?
C380 C385 C384 122.7(4) . . ?
C391 C390 C13 124.5(3) . . ?
C391 C390 C395 114.7(3) . . ?
C395 C390 C13 120.8(3) . . ?
F391 C391 C390 121.2(3) . . ?
F391 C391 C392 115.2(3) . . ?
C392 C391 C390 123.5(4) . . ?
F392 C392 C391 119.9(4) . . ?
F392 C392 C393 120.0(4) . . ?
C393 C392 C391 120.1(4) . . ?
F393 C393 C392 120.7(4) . . ?
F393 C393 C394 120.6(4) . . ?
C392 C393 C394 118.7(4) . . ?
F394 C394 C393 119.8(4) . . ?
F394 C394 C395 119.9(4) . . ?
C393 C394 C395 120.3(4) . . ?
F395 C395 C390 121.1(3) . . ?
F395 C395 C394 116.3(3) . . ?
C394 C395 C390 122.6(4) . . ?
C401 C400 C13 127.3(3) . . ?
C401 C400 C405 114.0(3) . . ?
C405 C400 C13 118.6(3) . . ?
F401 C401 C400 122.2(3) . . ?
F401 C401 C402 115.2(3) . . ?
C402 C401 C400 122.6(3) . . ?
F402 C402 C401 119.1(3) . . ?
F402 C402 C403 120.2(3) . . ?
C403 C402 C401 120.7(4) . . ?
F403 C403 C402 120.5(4) . . ?
F403 C403 C404 120.8(4) . . ?
C402 C403 C404 118.6(4) . . ?
F404 C404 C403 119.9(3) . . ?
F404 C404 C405 120.8(4) . . ?
C405 C404 C403 119.2(4) . . ?
F405 C405 C400 118.2(3) . . ?
F405 C405 C404 116.9(3) . . ?
C404 C405 C400 124.8(4) . . ?
C411 C410 C14 118.6(3) . . ?
C415 C410 C14 125.5(3) . . ?
C415 C410 C411 115.8(3) . . ?
F411 C411 C410 119.1(3) . . ?
F411 C411 C412 117.3(3) . . ?
C412 C411 C410 123.4(4) . . ?
F412 C412 C411 120.7(4) . . ?
F412 C412 C413 120.2(4) . . ?
C411 C412 C413 119.1(4) . . ?
F413 C413 C412 120.0(4) . . ?
F413 C413 C414 120.4(4) . . ?
C412 C413 C414 119.5(4) . . ?
F414 C414 C413 119.9(4) . . ?
F414 C414 C415 119.8(4) . . ?
C413 C414 C415 120.3(4) . . ?
F415 C415 C410 123.0(3) . . ?
F415 C415 C414 115.3(3) . . ?
C410 C415 C414 121.7(4) . . ?
C421 C420 C14 128.1(3) . . ?
C421 C420 C425 115.4(3) . . ?
C425 C420 C14 116.5(3) . . ?
F421 C421 C420 121.9(3) . . ?
F421 C421 C422 116.4(3) . . ?
C422 C421 C420 121.8(4) . . ?
F422 C422 C421 119.6(4) . . ?
F422 C422 C423 119.8(3) . . ?
C423 C422 C421 120.6(4) . . ?
F423 C423 C422 120.4(4) . . ?
F423 C423 C424 119.6(4) . . ?
C422 C423 C424 120.1(4) . . ?
F424 C424 C423 120.7(3) . . ?
F424 C424 C425 120.8(4) . . ?
C423 C424 C425 118.6(4) . . ?
F425 C425 C420 120.3(3) . . ?
F425 C425 C424 116.4(3) . . ?
C424 C425 C420 123.3(4) . . ?
C431 C430 C14 125.6(3) . . ?
C431 C430 C435 114.8(3) . . ?
C435 C430 C14 118.9(3) . . ?
F431 C431 C430 122.7(3) . . ?
F431 C431 C432 115.2(3) . . ?
C432 C431 C430 122.1(4) . . ?
F432 C432 C431 118.7(4) . . ?
F432 C432 C433 120.6(3) . . ?
C433 C432 C431 120.7(4) . . ?
F433 C433 C432 120.7(4) . . ?
F433 C433 C434 120.2(4) . . ?
C432 C433 C434 119.1(4) . . ?
F434 C434 C433 119.8(3) . . ?
F434 C434 C435 121.0(3) . . ?
C435 C434 C433 119.1(4) . . ?
F435 C435 C430 119.6(3) . . ?
F435 C435 C434 116.4(3) . . ?
C434 C435 C430 124.0(3) . . ?
C441 C440 C15 117.4(3) . . ?
C441 C440 C445 114.4(4) . . ?
C445 C440 C15 128.2(3) . . ?
F441 C441 C440 120.0(3) . . ?
F441 C441 C442 116.5(3) . . ?
C442 C441 C440 123.5(4) . . ?
F442 C442 C441 120.3(4) . . ?
F442 C442 C443 119.9(4) . . ?
C441 C442 C443 119.7(4) . . ?
F443 C443 C442 120.8(4) . . ?
F443 C443 C444 120.3(4) . . ?
C444 C443 C442 118.9(4) . . ?
F444 C444 C443 119.8(4) . . ?
F444 C444 C445 120.1(4) . . ?
C445 C444 C443 120.1(4) . . ?
F445 C445 C440 121.0(4) . . ?
F445 C445 C444 116.0(3) . . ?
C444 C445 C440 123.0(4) . . ?
C451 C450 C15 119.8(3) . . ?
C455 C450 C15 125.4(3) . . ?
C455 C450 C451 114.6(4) . . ?
F451 C451 C450 118.6(3) . . ?
F451 C451 C452 117.8(3) . . ?
C452 C451 C450 123.6(4) . . ?
F452 C452 C451 120.7(3) . . ?
F452 C452 C453 119.5(4) . . ?
C451 C452 C453 119.8(3) . . ?
F453 C453 C452 120.7(3) . . ?
F453 C453 C454 120.8(4) . . ?
C452 C453 C454 118.4(4) . . ?
F454 C454 C453 119.1(4) . . ?
F454 C454 C455 120.4(3) . . ?
C455 C454 C453 120.5(4) . . ?
F455 C455 C450 122.1(3) . . ?
F455 C455 C454 115.0(3) . . ?
C454 C455 C450 122.9(3) . . ?
C461 C460 C15 125.8(4) . . ?
C461 C460 C465 115.9(4) . . ?
C465 C460 C15 117.2(4) . . ?
F461 C461 C460 122.3(4) . . ?
F461 C461 C462 115.0(4) . . ?
C460 C461 C462 122.7(4) . . ?
F462 C462 C461 119.8(4) . . ?
F462 C462 C463 121.3(4) . . ?
C463 C462 C461 118.9(4) . . ?
F463 C463 C462 118.7(4) . . ?
F463 C463 C464 120.7(4) . . ?
C464 C463 C462 120.5(4) . . ?
F464 C464 C463 120.8(4) . . ?
F464 C464 C465 119.5(4) . . ?
C463 C464 C465 119.7(4) . . ?
F465 C465 C460 121.2(3) . . ?
F465 C465 C464 116.5(4) . . ?
C464 C465 C460 122.3(4) . . ?
N5 C510 C511 122.1(4) . . ?
C512 C511 C510 119.4(4) . . ?
C511 C512 C513 118.9(4) . . ?
C514 C513 C512 118.8(4) . . ?
N5 C514 C513 123.0(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
