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

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

data_ec109_0m
_database_code_depnum_ccdc_archive 'CCDC 1429349'
_audit_update_record             
;
2015-10-04 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_ec109_0m            
;
PROBLEM: Atom F4              has ADP max/min Ratio .....        3.9 prolat
RESPONSE: _vrf_PLAT213_I ; PROBLEM: High ADP max/min Ratio   RESPONSE: The crystal we obtained did not diffract well. There is  disorder for some of the fluorines. The disorder for one of the  bridging  fluorine atoms has been modeled. Restraints ahd constraints  such as DELU, SADI, SIMU and FlAT  were employed to compensate this  issue. However, the rest of the fluorines is left as is. Some of the  fluorine atoms remain high ADP max/min ratio. Larger size crystals  are not available. ;
;
_vrf_PLAT220_ec109_0m            
;
PROBLEM: Large Non-Solvent  F     Ueq(max)/Ueq(min) Range        3.9 Ratio
RESPONSE: _vrf_PLAT220_I ; PROBLEM: High Ueq(max)/Ueq(min) Range    RESPONSE: The crystal we obtained did not diffract well. There is  disorder for some of the fluorines. The disorder for one of the  bridging  fluorine atoms has been modeled. Restraints ahd constraints  such as DELU, SADI, SIMU and FlAT  were employed to compensate this  issue. However, the rest of the fluorines is left as is. Some of the  fluorine atoms remain high ADP max/min ratio. Larger size crystals  are not available.
;

# Added during the CSD deposition process: Sunday 4th of October 2015 08:54:17 AM
# end Validation Reply Form

#======================================================================
# start Validation Reply Form
_vrf_PLAT213_I                   
;
PROBLEM: High ADP max/min Ratio  
RESPONSE: The crystal we obtained did not diffract well. There is 
disorder for some of the fluorines. The disorder for one of the 
bridging  fluorine atoms has been modeled. Restraints ahd constraints 
such as DELU, SADI, SIMU and FlAT  were employed to compensate this 
issue. However, the rest of the fluorines is left as is. Some of the 
fluorine atoms remain high ADP max/min ratio. Larger size crystals 
are not available.
;
# end Validation Reply Form
#=====================================================================
#======================================================================
# start Validation Reply Form
_vrf_PLAT220_I                   
;
PROBLEM: High Ueq(max)/Ueq(min) Range   
RESPONSE: The crystal we obtained did not diffract well. There is 
disorder for some of the fluorines. The disorder for one of the 
bridging  fluorine atoms has been modeled. Restraints ahd constraints 
such as DELU, SADI, SIMU and FlAT  were employed to compensate this 
issue. However, the rest of the fluorines is left as is. Some of the 
fluorine atoms remain high ADP max/min ratio. Larger size crystals 
are not available.
;
# end Validation Reply Form
#=====================================================================
_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Al(C6F5)3]2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 Al2 F30'
_chemical_formula_sum            'C36 Al2 F30'
_chemical_formula_weight         1056.32

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'
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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.2560(4)
_cell_length_b                   12.5872(5)
_cell_length_c                   13.6116(5)
_cell_angle_alpha                91.372(2)
_cell_angle_beta                 92.041(2)
_cell_angle_gamma                109.371(2)
_cell_volume                     1816.88(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      33.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8664
_exptl_absorpt_correction_T_max  0.8778
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
; 
'crystal mounted on a Cryoloop using Paratone-N'
;

_diffrn_ambient_temperature      120(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 SMART CCD Apex-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85247
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         35.91
_reflns_number_total             16955
_reflns_number_gt                9499
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0695P)²+1.2215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16955
_refine_ls_number_parameters     623
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.012
_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
Al1 Al 0.19148(5) 0.27564(4) 0.92217(4) 0.02556(11) Uani 1 1 d D A 2
Al2 Al 0.21674(6) 0.29560(5) 0.60950(4) 0.03314(13) Uani 1 1 d D A 2
C7 C 0.18377(15) 0.34527(13) 1.05147(12) 0.0250(3) Uani 1 1 d . A 2
C12 C 0.27106(16) 0.35694(13) 1.12871(13) 0.0256(3) Uani 1 1 d . A 2
C21 C 0.32699(17) 0.58761(14) 0.81360(14) 0.0286(3) Uani 1 1 d . A 2
C20 C 0.27388(15) 0.47974(13) 0.77346(13) 0.0252(3) Uani 1 1 d D A 2
C8 C 0.08594(16) 0.38582(15) 1.07144(13) 0.0282(3) Uani 1 1 d . A 2
C11 C 0.26408(17) 0.40567(15) 1.21997(13) 0.0289(3) Uani 1 1 d . A 2
C1 C 0.03186(16) 0.16796(13) 0.86338(13) 0.0263(3) Uani 1 1 d D A 2
C4 C -0.18859(16) 0.00324(15) 0.77792(13) 0.0282(3) Uani 1 1 d D A 2
C25 C 0.09888(18) 0.28222(16) 0.49669(15) 0.0343(4) Uani 1 1 d . A 2
C2 C 0.00166(17) 0.15251(15) 0.76478(14) 0.0322(4) Uani 1 1 d DU A 2
C19 C 0.28600(16) 0.44484(14) 0.67932(14) 0.0291(3) Uani 1 1 d . A 2
C10 C 0.16570(18) 0.44641(15) 1.23489(14) 0.0316(4) Uani 1 1 d . A 2
C3 C -0.10370(18) 0.07529(15) 0.71867(13) 0.0312(4) Uani 1 1 d D A 2
C9 C 0.07515(18) 0.43602(16) 1.16043(14) 0.0320(4) Uani 1 1 d . A 2
C24 C 0.36145(18) 0.53070(17) 0.62367(15) 0.0354(4) Uani 1 1 d . A 2
C22 C 0.40012(17) 0.66939(14) 0.75392(16) 0.0333(4) Uani 1 1 d . A 2
C23 C 0.41769(18) 0.64072(16) 0.65850(17) 0.0367(4) Uani 1 1 d . A 2
C6 C -0.0569(2) 0.09374(17) 0.91875(14) 0.0391(5) Uani 1 1 d D A 2
C5 C -0.1637(2) 0.01181(18) 0.87807(15) 0.0431(5) Uani 1 1 d D A 2
C27 C 0.0121(2) 0.21240(17) 0.33254(16) 0.0379(4) Uani 1 1 d . A 2
C28 C -0.0820(2) 0.2587(2) 0.3431(2) 0.0508(6) Uani 1 1 d . A 2
C30 C 0.0023(2) 0.3269(2) 0.5037(2) 0.0551(7) Uani 1 1 d . A 2
C29 C -0.0871(2) 0.3162(3) 0.4301(3) 0.0658(8) Uani 1 1 d . A 2
C26 C 0.10010(19) 0.22518(15) 0.40880(14) 0.0330(4) Uani 1 1 d . A 2
C14 C 0.46212(16) 0.31560(13) 0.89620(12) 0.0261(3) Uani 1 1 d . A 2
C13 C 0.34151(16) 0.23746(13) 0.88745(12) 0.0250(3) Uani 1 1 d . A 2
C18 C 0.33589(17) 0.12689(14) 0.86560(13) 0.0285(3) Uani 1 1 d . A 2
C17 C 0.4410(2) 0.09533(15) 0.85573(15) 0.0345(4) Uani 1 1 d . A 2
C15 C 0.57067(17) 0.28832(15) 0.88561(13) 0.0297(3) Uani 1 1 d . A 2
C16 C 0.55904(19) 0.17677(17) 0.86638(15) 0.0353(4) Uani 1 1 d . A 2
C31 C 0.3273(2) 0.20316(15) 0.61423(13) 0.0362(4) Uani 1 1 d . A 2
C32 C 0.4574(2) 0.24823(16) 0.62796(14) 0.0385(4) Uani 1 1 d . A 2
C36 C 0.2794(3) 0.08640(17) 0.59818(14) 0.0444(5) Uani 1 1 d . A 2
C33 C 0.5369(3) 0.1845(2) 0.62596(16) 0.0458(5) Uani 1 1 d . A 2
C35 C 0.3542(3) 0.01980(18) 0.59652(17) 0.0542(7) Uani 1 1 d . A 2
C34 C 0.4831(3) 0.0690(2) 0.61044(17) 0.0532(6) Uani 1 1 d . A 2
F10 F 0.36953(10) 0.31955(10) 1.11673(9) 0.0347(2) Uani 1 1 d . A 2
F3 F -0.29303(11) -0.07335(11) 0.73965(9) 0.0429(3) Uani 1 1 d . A 2
F9 F 0.35033(12) 0.41387(11) 1.29295(9) 0.0410(3) Uani 1 1 d . A 2
F6 F -0.00485(11) 0.37639(11) 1.00019(9) 0.0403(3) Uani 1 1 d . A 2
F8 F 0.15881(13) 0.49584(11) 1.32171(9) 0.0446(3) Uani 1 1 d . A 2
F7 F -0.02022(13) 0.47500(13) 1.17670(10) 0.0485(3) Uani 1 1 d . A 2
F2 F -0.12492(16) 0.06945(13) 0.62142(9) 0.0628(5) Uani 1 1 d . A 2
F5 F -0.03814(18) 0.09989(14) 1.01751(10) 0.0810(7) Uani 1 1 d . A 2
F4 F -0.24507(19) -0.06007(17) 0.93494(11) 0.0982(9) Uani 1 1 d . A 2
F16 F 0.19629(10) 0.40059(8) 0.83718(8) 0.0285(2) Uani 1 1 d D A 2
F17 F 0.30911(12) 0.61314(10) 0.90640(9) 0.0409(3) Uani 1 1 d . A 2
F21 F 0.19144(14) 0.17977(12) 0.39539(9) 0.0460(3) Uani 1 1 d . A 2
F18 F 0.45213(12) 0.77531(9) 0.78905(12) 0.0472(3) Uani 1 1 d . A 2
F20 F 0.37885(14) 0.50471(12) 0.52956(10) 0.0525(4) Uani 1 1 d . A 2
F19 F 0.48821(13) 0.71997(11) 0.60079(12) 0.0539(4) Uani 1 1 d . A 2
F22 F 0.01664(15) 0.15584(12) 0.24828(10) 0.0507(3) Uani 1 1 d . A 2
F23 F -0.16829(16) 0.24737(16) 0.26937(15) 0.0713(5) Uani 1 1 d . A 2
F25 F -0.00659(16) 0.3818(2) 0.58834(16) 0.0934(8) Uani 1 1 d . A 2
F24 F -0.17966(19) 0.3597(2) 0.4410(2) 0.1108(10) Uani 1 1 d . A 2
F11 F 0.47601(11) 0.42475(9) 0.91632(9) 0.0363(3) Uani 1 1 d . A 2
F15 F 0.22226(11) 0.04462(9) 0.85266(10) 0.0386(3) Uani 1 1 d . A 2
F12 F 0.68555(11) 0.36673(11) 0.89293(10) 0.0416(3) Uani 1 1 d . A 2
F26 F 0.51318(13) 0.36031(10) 0.64480(11) 0.0463(3) Uani 1 1 d . A 2
F14 F 0.43080(15) -0.01235(10) 0.83553(12) 0.0533(4) Uani 1 1 d . A 2
F13 F 0.66275(14) 0.14845(13) 0.85582(12) 0.0539(4) Uani 1 1 d . A 2
F30 F 0.15275(16) 0.03617(11) 0.58531(11) 0.0558(4) Uani 1 1 d . A 2
F27 F 0.66213(16) 0.23181(14) 0.64058(13) 0.0621(4) Uani 1 1 d . A 2
F29 F 0.3049(2) -0.09269(12) 0.57964(13) 0.0735(5) Uani 1 1 d . A 2
F28 F 0.5577(2) 0.00496(15) 0.60867(13) 0.0722(5) Uani 1 1 d . A 2
F1 F 0.0758(6) 0.2330(5) 0.6977(2) 0.0467(16) Uani 0.690(19) 1 d PDU B 1
F1A F 0.1145(8) 0.1990(8) 0.7136(5) 0.033(2) Uani 0.310(19) 1 d PU 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
Al1 F16 1.9621(12) . ?
Al1 C7 1.9648(17) . ?
Al1 C13 1.9724(18) . ?
Al1 C1 1.9839(18) . ?
Al2 C25 1.960(2) . ?
Al2 C31 1.966(2) . ?
Al2 C19 1.9824(18) . ?
Al2 F1A 2.021(7) . ?
C7 C12 1.384(3) . ?
C7 C8 1.391(2) . ?
C12 F10 1.354(2) . ?
C12 C11 1.389(2) . ?
C21 F17 1.334(2) . ?
C21 C20 1.379(2) . ?
C21 C22 1.387(3) . ?
C20 C19 1.371(2) . ?
C20 F16 1.4233(19) . ?
C8 F6 1.357(2) . ?
C8 C9 1.381(3) . ?
C11 F9 1.341(2) . ?
C11 C10 1.385(3) . ?
C1 C2 1.366(3) . ?
C1 C6 1.381(2) . ?
C4 F3 1.328(2) . ?
C4 C5 1.376(3) . ?
C4 C3 1.379(2) . ?
C25 C26 1.383(3) . ?
C25 C30 1.385(3) . ?
C2 C3 1.378(3) . ?
C2 F1A 1.425(5) . ?
C19 C24 1.393(3) . ?
C10 F8 1.339(2) . ?
C10 C9 1.384(3) . ?
C3 F2 1.333(2) . ?
C9 F7 1.343(2) . ?
C24 F20 1.351(2) . ?
C24 C23 1.382(3) . ?
C22 F18 1.334(2) . ?
C22 C23 1.378(3) . ?
C23 F19 1.341(2) . ?
C6 F5 1.350(2) . ?
C6 C5 1.385(3) . ?
C5 F4 1.338(2) . ?
C27 F22 1.347(2) . ?
C27 C26 1.377(3) . ?
C27 C28 1.379(3) . ?
C28 F23 1.343(3) . ?
C28 C29 1.385(4) . ?
C30 F25 1.353(3) . ?
C30 C29 1.366(4) . ?
C29 F24 1.339(3) . ?
C26 F21 1.347(2) . ?
C14 F11 1.3504(19) . ?
C14 C15 1.386(2) . ?
C14 C13 1.386(2) . ?
C13 C18 1.396(2) . ?
C18 F15 1.355(2) . ?
C18 C17 1.376(3) . ?
C17 F14 1.343(2) . ?
C17 C16 1.383(3) . ?
C15 F12 1.340(2) . ?
C15 C16 1.384(3) . ?
C16 F13 1.340(2) . ?
C31 C32 1.388(3) . ?
C31 C36 1.396(3) . ?
C32 F26 1.350(2) . ?
C32 C33 1.386(3) . ?
C36 F30 1.357(3) . ?
C36 C35 1.372(4) . ?
C33 F27 1.341(3) . ?
C33 C34 1.385(3) . ?
C35 F29 1.349(3) . ?
C35 C34 1.379(4) . ?
C34 F28 1.344(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F16 Al1 C7 100.19(6) . . ?
F16 Al1 C13 103.68(6) . . ?
C7 Al1 C13 120.74(8) . . ?
F16 Al1 C1 96.22(6) . . ?
C7 Al1 C1 117.06(7) . . ?
C13 Al1 C1 113.15(7) . . ?
C25 Al2 C31 120.71(8) . . ?
C25 Al2 C19 117.26(9) . . ?
C31 Al2 C19 115.03(9) . . ?
C25 Al2 F1A 105.8(3) . . ?
C31 Al2 F1A 88.3(4) . . ?
C19 Al2 F1A 102.10(18) . . ?
C12 C7 C8 115.07(15) . . ?
C12 C7 Al1 124.14(12) . . ?
C8 C7 Al1 120.79(13) . . ?
F10 C12 C7 119.57(15) . . ?
F10 C12 C11 116.86(16) . . ?
C7 C12 C11 123.57(16) . . ?
F17 C21 C20 121.62(16) . . ?
F17 C21 C22 120.81(16) . . ?
C20 C21 C22 117.57(17) . . ?
C19 C20 C21 126.24(16) . . ?
C19 C20 F16 118.82(14) . . ?
C21 C20 F16 114.91(14) . . ?
F6 C8 C9 117.26(15) . . ?
F6 C8 C7 119.00(15) . . ?
C9 C8 C7 123.74(17) . . ?
F9 C11 C10 119.97(16) . . ?
F9 C11 C12 121.32(16) . . ?
C10 C11 C12 118.71(17) . . ?
C2 C1 C6 112.62(16) . . ?
C2 C1 Al1 124.55(12) . . ?
C6 C1 Al1 122.65(14) . . ?
F3 C4 C5 120.10(15) . . ?
F3 C4 C3 120.96(16) . . ?
C5 C4 C3 118.94(16) . . ?
C26 C25 C30 115.5(2) . . ?
C26 C25 Al2 124.55(15) . . ?
C30 C25 Al2 119.91(16) . . ?
C1 C2 C3 127.67(16) . . ?
C1 C2 F1A 108.1(4) . . ?
C3 C2 F1A 120.9(3) . . ?
C20 C19 C24 113.27(16) . . ?
C20 C19 Al2 131.76(13) . . ?
C24 C19 Al2 114.97(13) . . ?
F8 C10 C9 120.27(17) . . ?
F8 C10 C11 119.61(18) . . ?
C9 C10 C11 120.12(16) . . ?
F2 C3 C2 122.50(16) . . ?
F2 C3 C4 120.53(16) . . ?
C2 C3 C4 116.97(16) . . ?
F7 C9 C8 122.02(18) . . ?
F7 C9 C10 119.21(16) . . ?
C8 C9 C10 118.77(16) . . ?
F20 C24 C23 118.32(17) . . ?
F20 C24 C19 117.75(17) . . ?
C23 C24 C19 123.92(18) . . ?
F18 C22 C23 120.53(18) . . ?
F18 C22 C21 119.78(18) . . ?
C23 C22 C21 119.68(16) . . ?
F19 C23 C22 119.61(18) . . ?
F19 C23 C24 121.07(19) . . ?
C22 C23 C24 119.31(17) . . ?
F5 C6 C1 118.60(17) . . ?
F5 C6 C5 118.04(17) . . ?
C1 C6 C5 123.35(18) . . ?
F4 C5 C4 118.62(17) . . ?
F4 C5 C6 120.97(18) . . ?
C4 C5 C6 120.42(16) . . ?
F22 C27 C26 121.28(19) . . ?
F22 C27 C28 119.7(2) . . ?
C26 C27 C28 119.0(2) . . ?
F23 C28 C27 119.8(2) . . ?
F23 C28 C29 120.6(2) . . ?
C27 C28 C29 119.6(2) . . ?
F25 C30 C29 117.8(2) . . ?
F25 C30 C25 118.8(2) . . ?
C29 C30 C25 123.3(2) . . ?
F24 C29 C30 121.1(3) . . ?
F24 C29 C28 119.6(3) . . ?
C30 C29 C28 119.3(2) . . ?
F21 C26 C27 117.36(17) . . ?
F21 C26 C25 119.39(19) . . ?
C27 C26 C25 123.25(19) . . ?
F11 C14 C15 117.48(15) . . ?
F11 C14 C13 118.81(15) . . ?
C15 C14 C13 123.71(15) . . ?
C14 C13 C18 114.97(16) . . ?
C14 C13 Al1 122.21(12) . . ?
C18 C13 Al1 122.25(13) . . ?
F15 C18 C17 116.90(15) . . ?
F15 C18 C13 119.62(16) . . ?
C17 C18 C13 123.49(17) . . ?
F14 C17 C18 121.32(18) . . ?
F14 C17 C16 119.67(18) . . ?
C18 C17 C16 119.00(16) . . ?
F12 C15 C16 119.53(17) . . ?
F12 C15 C14 121.87(16) . . ?
C16 C15 C14 118.60(16) . . ?
F13 C16 C17 120.15(18) . . ?
F13 C16 C15 119.62(18) . . ?
C17 C16 C15 120.21(17) . . ?
C32 C31 C36 115.2(2) . . ?
C32 C31 Al2 123.30(14) . . ?
C36 C31 Al2 121.43(19) . . ?
F26 C32 C33 116.3(2) . . ?
F26 C32 C31 119.88(19) . . ?
C33 C32 C31 123.8(2) . . ?
F30 C36 C35 118.4(2) . . ?
F30 C36 C31 118.5(2) . . ?
C35 C36 C31 123.1(2) . . ?
F27 C33 C34 120.3(2) . . ?
F27 C33 C32 121.7(2) . . ?
C34 C33 C32 118.0(3) . . ?
F29 C35 C36 121.5(3) . . ?
F29 C35 C34 119.1(3) . . ?
C36 C35 C34 119.4(2) . . ?
F28 C34 C35 120.1(2) . . ?
F28 C34 C33 119.4(3) . . ?
C35 C34 C33 120.5(2) . . ?
C20 F16 Al1 143.40(10) . . ?
C2 F1A Al2 152.6(10) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        35.91
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.077
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexanes'
_chemical_properties_physical    'Air-sensitive, 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_123014ral_jc02_0m
_database_code_depnum_ccdc_archive 'CCDC 1429350'
_audit_update_record             
;
2015-10-04 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Cp2Fe-Al(C6F5)3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H10 Al F15 Fe'
_chemical_formula_sum            'C28 H10 Al F15 Fe'
_chemical_formula_weight         714.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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           Monoclinic'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.5849(5)
_cell_length_b                   19.2778(9)
_cell_length_c                   12.6011(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.400(3)
_cell_angle_gamma                90.00
_cell_volume                     2549.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9378
_cell_measurement_theta_min      4.21
_cell_measurement_theta_max      69.98

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408.0
_exptl_absorpt_coefficient_mu    6.277
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1844
_exptl_absorpt_correction_T_max  0.4098
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'

_exptl_special_details           
; 
'crystal mounted on a Cryoloop using Paratone-N'
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24676
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.22
_diffrn_reflns_theta_max         70.36
_reflns_number_total             4603
_reflns_number_gt                4411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0310P)²+1.6464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4603
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0605
_refine_ls_wR_factor_gt          0.0596
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Fe1 Fe 0.73060(2) -0.000268(12) 0.248942(19) 0.01639(8) Uani 1 1 d . . .
F15 F 0.56705(8) 0.22158(5) 0.16648(7) 0.0229(2) Uani 1 1 d . . .
F12 F 0.11800(9) 0.21409(5) -0.09540(8) 0.0270(2) Uani 1 1 d . . .
F14 F 0.52547(9) 0.30987(5) -0.00032(8) 0.0275(2) Uani 1 1 d . . .
F13 F 0.30330(10) 0.30391(5) -0.13460(8) 0.0305(2) Uani 1 1 d . . .
F11 F 0.15073(8) 0.13223(5) 0.07802(7) 0.0230(2) Uani 1 1 d . . .
F10 F 0.56309(9) 0.11862(5) 0.49370(8) 0.0286(2) Uani 1 1 d . . .
F7 F 0.17200(9) 0.30303(5) 0.45537(8) 0.0297(2) Uani 1 1 d . . .
F6 F 0.19587(9) 0.21468(5) 0.29497(8) 0.0276(2) Uani 1 1 d . . .
F8 F 0.34200(11) 0.29878(5) 0.63743(8) 0.0332(2) Uani 1 1 d . . .
F9 F 0.53567(10) 0.20472(6) 0.65499(8) 0.0321(2) Uani 1 1 d . . .
F2 F 0.16757(9) -0.10050(5) 0.42940(7) 0.0250(2) Uani 1 1 d . . .
F5 F 0.27330(9) 0.01121(5) 0.05551(7) 0.0218(2) Uani 1 1 d . . .
F1 F 0.29468(9) 0.01932(5) 0.43255(7) 0.0232(2) Uani 1 1 d . . .
F4 F 0.13233(9) -0.10393(5) 0.05288(7) 0.0263(2) Uani 1 1 d . . .
Al1 Al 0.39192(4) 0.10777(2) 0.25336(3) 0.01494(10) Uani 1 1 d . . .
C7 C 0.87923(16) -0.02781(11) 0.36250(14) 0.0318(4) Uani 1 1 d . . .
H7 H 0.8738 -0.0366 0.4400 0.038 Uiso 1 1 calc R . .
C6 C 0.90530(16) 0.03656(10) 0.31651(16) 0.0335(4) Uani 1 1 d . . .
H6 H 0.9208 0.0814 0.3559 0.040 Uiso 1 1 calc R . .
C10 C 0.90397(15) 0.02701(9) 0.20466(15) 0.0280(4) Uani 1 1 d . . .
H10 H 0.9195 0.0636 0.1515 0.034 Uiso 1 1 calc R . .
C9 C 0.87699(15) -0.04392(9) 0.18218(13) 0.0236(4) Uani 1 1 d . . .
H9 H 0.8705 -0.0663 0.1101 0.028 Uiso 1 1 calc R . .
C8 C 0.86179(15) -0.07775(9) 0.27953(14) 0.0259(4) Uani 1 1 d . . .
H8 H 0.8427 -0.1281 0.2882 0.031 Uiso 1 1 calc R . .
C3 C 0.55644(14) -0.04690(8) 0.24675(13) 0.0216(3) Uani 1 1 d . . .
H3 H 0.5420 -0.0969 0.2625 0.026 Uiso 1 1 calc R . .
C2 C 0.57431(15) 0.00687(8) 0.32358(13) 0.0198(3) Uani 1 1 d . . .
H2 H 0.5715 0.0018 0.4022 0.024 Uiso 1 1 calc R . .
C1 C 0.59195(14) 0.07177(8) 0.26697(13) 0.0183(3) Uani 1 1 d . . .
C5 C 0.59500(14) 0.05311(8) 0.15460(12) 0.0192(3) Uani 1 1 d . . .
H5 H 0.6097 0.0856 0.0956 0.023 Uiso 1 1 calc R . .
C4 C 0.56914(15) -0.01889(9) 0.14392(13) 0.0208(3) Uani 1 1 d . . .
H4 H 0.5654 -0.0461 0.0760 0.025 Uiso 1 1 calc R . .
C28 C 0.45369(14) 0.21775(8) 0.10229(12) 0.0176(3) Uani 1 1 d . . .
C27 C 0.43622(15) 0.26315(8) 0.01701(13) 0.0202(3) Uani 1 1 d . . .
C26 C 0.32307(16) 0.26088(8) -0.05061(13) 0.0214(3) Uani 1 1 d . . .
C25 C 0.22881(15) 0.21529(8) -0.02989(12) 0.0194(3) Uani 1 1 d . . .
C24 C 0.24972(15) 0.17268(8) 0.05840(12) 0.0179(3) Uani 1 1 d . . .
C23 C 0.36371(14) 0.17028(8) 0.12643(12) 0.0164(3) Uani 1 1 d . . .
C22 C 0.46337(15) 0.16332(8) 0.48035(13) 0.0195(3) Uani 1 1 d . . .
C17 C 0.38196(14) 0.16360(8) 0.38558(12) 0.0170(3) Uani 1 1 d . . .
C18 C 0.28366(15) 0.21145(8) 0.38295(13) 0.0198(3) Uani 1 1 d . . .
C19 C 0.26803(15) 0.25672(8) 0.46491(14) 0.0224(3) Uani 1 1 d . . .
C20 C 0.35326(17) 0.25461(8) 0.55703(13) 0.0235(4) Uani 1 1 d . . .
C21 C 0.45166(16) 0.20703(9) 0.56541(13) 0.0226(3) Uani 1 1 d . . .
C13 C 0.19303(14) -0.07235(8) 0.33705(12) 0.0188(3) Uani 1 1 d . . .
C12 C 0.25707(15) -0.01021(8) 0.33582(13) 0.0173(3) Uani 1 1 d . . .
C11 C 0.28727(14) 0.02203(8) 0.24409(12) 0.0162(3) Uani 1 1 d . . .
C16 C 0.24520(15) -0.01339(8) 0.15050(12) 0.0172(3) Uani 1 1 d . . .
C15 C 0.17733(14) -0.07450(8) 0.14691(12) 0.0192(3) Uani 1 1 d . . .
C14 C 0.15373(14) -0.10524(8) 0.24133(13) 0.0195(3) Uani 1 1 d . . .
F3 F 0.09128(9) -0.16566(5) 0.23983(8) 0.0262(2) Uani 1 1 d . . .
H1 H 0.6215(18) 0.1115(10) 0.2983(15) 0.027(5) Uiso 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
Fe1 C2 2.0102(16) . ?
Fe1 C5 2.0230(15) . ?
Fe1 C9 2.0378(16) . ?
Fe1 C8 2.0421(16) . ?
Fe1 C3 2.0479(16) . ?
Fe1 C10 2.0542(17) . ?
Fe1 C1 2.0543(15) . ?
Fe1 C4 2.0538(16) . ?
Fe1 C7 2.0554(17) . ?
Fe1 C6 2.0599(17) . ?
F15 C28 1.3600(18) . ?
F12 C25 1.3446(18) . ?
F14 C27 1.3434(19) . ?
F13 C26 1.3397(18) . ?
F11 C24 1.3541(18) . ?
F10 C22 1.3562(18) . ?
F7 C19 1.3465(19) . ?
F6 C18 1.3532(19) . ?
F8 C20 1.3405(18) . ?
F9 C21 1.3447(19) . ?
F2 C13 1.3424(17) . ?
F5 C16 1.3556(18) . ?
F1 C12 1.3576(18) . ?
F4 C15 1.3442(18) . ?
Al1 C11 1.9847(16) . ?
Al1 C23 1.9942(16) . ?
Al1 C17 1.9977(16) . ?
Al1 C1 2.2137(15) . ?
C7 C6 1.412(3) . ?
C7 C8 1.416(3) . ?
C7 H7 1.0000 . ?
C6 C10 1.420(3) . ?
C6 H6 1.0000 . ?
C10 C9 1.418(3) . ?
C10 H10 1.0000 . ?
C9 C8 1.417(2) . ?
C9 H9 1.0000 . ?
C8 H8 1.0000 . ?
C3 C2 1.414(2) . ?
C3 C4 1.426(2) . ?
C3 H3 1.0000 . ?
C2 C1 1.464(2) . ?
C2 H2 1.0000 . ?
C1 C5 1.465(2) . ?
C1 H1 0.90(2) . ?
C5 C4 1.418(2) . ?
C5 H5 1.0000 . ?
C4 H4 1.0000 . ?
C28 C27 1.380(2) . ?
C28 C23 1.383(2) . ?
C27 C26 1.378(2) . ?
C26 C25 1.380(2) . ?
C25 C24 1.378(2) . ?
C24 C23 1.388(2) . ?
C22 C17 1.380(2) . ?
C22 C21 1.381(2) . ?
C17 C18 1.388(2) . ?
C18 C19 1.378(2) . ?
C19 C20 1.376(3) . ?
C20 C21 1.382(2) . ?
C13 C14 1.379(2) . ?
C13 C12 1.378(2) . ?
C12 C11 1.385(2) . ?
C11 C16 1.386(2) . ?
C16 C15 1.378(2) . ?
C15 C14 1.381(2) . ?
C14 F3 1.3380(18) . ?

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
C2 Fe1 C5 71.08(6) . . ?
C2 Fe1 C9 159.51(7) . . ?
C5 Fe1 C9 119.15(7) . . ?
C2 Fe1 C8 122.84(7) . . ?
C5 Fe1 C8 153.73(7) . . ?
C9 Fe1 C8 40.64(7) . . ?
C2 Fe1 C3 40.78(7) . . ?
C5 Fe1 C3 69.27(6) . . ?
C9 Fe1 C3 122.97(7) . . ?
C8 Fe1 C3 105.69(7) . . ?
C2 Fe1 C10 158.04(7) . . ?
C5 Fe1 C10 107.53(7) . . ?
C9 Fe1 C10 40.55(7) . . ?
C8 Fe1 C10 68.22(7) . . ?
C3 Fe1 C10 160.53(7) . . ?
C2 Fe1 C1 42.21(6) . . ?
C5 Fe1 C1 42.12(6) . . ?
C9 Fe1 C1 156.47(7) . . ?
C8 Fe1 C1 162.13(7) . . ?
C3 Fe1 C1 69.12(6) . . ?
C10 Fe1 C1 122.20(7) . . ?
C2 Fe1 C4 69.32(7) . . ?
C5 Fe1 C4 40.69(6) . . ?
C9 Fe1 C4 106.00(7) . . ?
C8 Fe1 C4 118.88(7) . . ?
C3 Fe1 C4 40.69(7) . . ?
C10 Fe1 C4 124.62(7) . . ?
C1 Fe1 C4 69.05(6) . . ?
C2 Fe1 C7 107.11(7) . . ?
C5 Fe1 C7 164.16(8) . . ?
C9 Fe1 C7 68.05(7) . . ?
C8 Fe1 C7 40.42(7) . . ?
C3 Fe1 C7 120.19(7) . . ?
C10 Fe1 C7 67.96(7) . . ?
C1 Fe1 C7 126.25(7) . . ?
C4 Fe1 C7 154.44(8) . . ?
C2 Fe1 C6 122.15(7) . . ?
C5 Fe1 C6 126.78(8) . . ?
C9 Fe1 C6 67.86(7) . . ?
C8 Fe1 C6 67.77(7) . . ?
C3 Fe1 C6 156.28(8) . . ?
C10 Fe1 C6 40.37(8) . . ?
C1 Fe1 C6 109.72(7) . . ?
C4 Fe1 C6 162.70(8) . . ?
C7 Fe1 C6 40.13(8) . . ?
C11 Al1 C23 115.55(6) . . ?
C11 Al1 C17 114.13(6) . . ?
C23 Al1 C17 108.95(6) . . ?
C11 Al1 C1 105.34(6) . . ?
C23 Al1 C1 107.12(6) . . ?
C17 Al1 C1 104.89(6) . . ?
C6 C7 C8 107.96(16) . . ?
C6 C7 Fe1 70.10(10) . . ?
C8 C7 Fe1 69.28(9) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe1 C7 H7 126.0 . . ?
C7 C6 C10 108.43(16) . . ?
C7 C6 Fe1 69.77(10) . . ?
C10 C6 Fe1 69.60(10) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.8 . . ?
C6 C10 C9 107.42(16) . . ?
C6 C10 Fe1 70.03(10) . . ?
C9 C10 Fe1 69.10(9) . . ?
C6 C10 H10 126.3 . . ?
C9 C10 H10 126.3 . . ?
Fe1 C10 H10 126.3 . . ?
C8 C9 C10 108.26(15) . . ?
C8 C9 Fe1 69.84(9) . . ?
C10 C9 Fe1 70.35(9) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 125.9 . . ?
C7 C8 C9 107.93(16) . . ?
C7 C8 Fe1 70.30(10) . . ?
C9 C8 Fe1 69.52(9) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 126.0 . . ?
C2 C3 C4 108.94(14) . . ?
C2 C3 Fe1 68.18(9) . . ?
C4 C3 Fe1 69.88(9) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 H3 125.5 . . ?
Fe1 C3 H3 125.5 . . ?
C3 C2 C1 107.88(14) . . ?
C3 C2 Fe1 71.04(9) . . ?
C1 C2 Fe1 70.50(9) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.0 . . ?
C5 C1 C2 106.32(14) . . ?
C5 C1 Fe1 67.80(8) . . ?
C2 C1 Fe1 67.29(9) . . ?
C5 C1 Al1 98.17(10) . . ?
C2 C1 Al1 97.17(10) . . ?
Fe1 C1 Al1 153.27(9) . . ?
C5 C1 H1 125.7(13) . . ?
C2 C1 H1 125.0(12) . . ?
Fe1 C1 H1 114.3(12) . . ?
Al1 C1 H1 92.4(12) . . ?
C4 C5 C1 107.71(14) . . ?
C4 C5 Fe1 70.82(9) . . ?
C1 C5 Fe1 70.08(8) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.1 . . ?
C5 C4 C3 108.91(14) . . ?
C5 C4 Fe1 68.48(9) . . ?
C3 C4 Fe1 69.43(9) . . ?
C5 C4 H4 125.5 . . ?
C3 C4 H4 125.5 . . ?
Fe1 C4 H4 125.5 . . ?
F15 C28 C27 116.64(14) . . ?
F15 C28 C23 119.01(13) . . ?
C27 C28 C23 124.34(14) . . ?
F14 C27 C28 121.70(14) . . ?
F14 C27 C26 119.61(14) . . ?
C28 C27 C26 118.69(15) . . ?
F13 C26 C25 120.04(15) . . ?
F13 C26 C27 120.25(15) . . ?
C25 C26 C27 119.69(14) . . ?
F12 C25 C26 119.32(14) . . ?
F12 C25 C24 121.48(14) . . ?
C26 C25 C24 119.19(14) . . ?
F11 C24 C25 116.30(13) . . ?
F11 C24 C23 119.98(13) . . ?
C25 C24 C23 123.71(15) . . ?
C28 C23 C24 114.25(14) . . ?
C28 C23 Al1 122.70(11) . . ?
C24 C23 Al1 122.95(11) . . ?
F10 C22 C17 119.95(14) . . ?
F10 C22 C21 115.94(14) . . ?
C17 C22 C21 124.11(15) . . ?
C22 C17 C18 113.96(14) . . ?
C22 C17 Al1 128.73(12) . . ?
C18 C17 Al1 117.27(11) . . ?
F6 C18 C19 116.66(14) . . ?
F6 C18 C17 118.94(14) . . ?
C19 C18 C17 124.40(15) . . ?
F7 C19 C20 120.02(15) . . ?
F7 C19 C18 121.00(15) . . ?
C20 C19 C18 118.98(15) . . ?
F8 C20 C19 120.42(15) . . ?
F8 C20 C21 120.23(16) . . ?
C19 C20 C21 119.34(15) . . ?
F9 C21 C20 119.78(15) . . ?
F9 C21 C22 121.02(15) . . ?
C20 C21 C22 119.19(15) . . ?
F2 C13 C14 120.06(14) . . ?
F2 C13 C12 121.02(14) . . ?
C14 C13 C12 118.92(14) . . ?
F1 C12 C13 116.25(14) . . ?
F1 C12 C11 119.24(14) . . ?
C13 C12 C11 124.49(15) . . ?
C16 C11 C12 113.93(14) . . ?
C16 C11 Al1 125.18(12) . . ?
C12 C11 Al1 120.76(11) . . ?
F5 C16 C15 116.29(14) . . ?
F5 C16 C11 119.74(14) . . ?
C15 C16 C11 123.94(15) . . ?
F4 C15 C16 120.92(14) . . ?
F4 C15 C14 119.71(14) . . ?
C16 C15 C14 119.36(14) . . ?
F3 C14 C13 120.37(14) . . ?
F3 C14 C15 120.35(14) . . ?
C13 C14 C15 119.27(14) . . ?

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
C2 Fe1 C7 C6 -119.91(11) . . . . ?
C5 Fe1 C7 C6 -39.0(3) . . . . ?
C9 Fe1 C7 C6 81.23(11) . . . . ?
C8 Fe1 C7 C6 119.17(15) . . . . ?
C3 Fe1 C7 C6 -162.39(10) . . . . ?
C10 Fe1 C7 C6 37.34(11) . . . . ?
C1 Fe1 C7 C6 -77.24(13) . . . . ?
C4 Fe1 C7 C6 162.38(14) . . . . ?
C2 Fe1 C7 C8 120.91(11) . . . . ?
C5 Fe1 C7 C8 -158.2(2) . . . . ?
C9 Fe1 C7 C8 -37.94(10) . . . . ?
C3 Fe1 C7 C8 78.43(12) . . . . ?
C10 Fe1 C7 C8 -81.83(11) . . . . ?
C1 Fe1 C7 C8 163.58(10) . . . . ?
C4 Fe1 C7 C8 43.2(2) . . . . ?
C6 Fe1 C7 C8 -119.17(15) . . . . ?
C8 C7 C6 C10 0.11(19) . . . . ?
Fe1 C7 C6 C10 -59.04(11) . . . . ?
C8 C7 C6 Fe1 59.15(11) . . . . ?
C2 Fe1 C6 C7 78.08(12) . . . . ?
C5 Fe1 C6 C7 167.61(10) . . . . ?
C9 Fe1 C6 C7 -81.76(11) . . . . ?
C8 Fe1 C6 C7 -37.71(11) . . . . ?
C3 Fe1 C6 C7 40.5(2) . . . . ?
C10 Fe1 C6 C7 -119.77(15) . . . . ?
C1 Fe1 C6 C7 123.33(11) . . . . ?
C4 Fe1 C6 C7 -153.9(2) . . . . ?
C2 Fe1 C6 C10 -162.15(10) . . . . ?
C5 Fe1 C6 C10 -72.62(12) . . . . ?
C9 Fe1 C6 C10 38.01(10) . . . . ?
C8 Fe1 C6 C10 82.06(11) . . . . ?
C3 Fe1 C6 C10 160.31(15) . . . . ?
C1 Fe1 C6 C10 -116.90(10) . . . . ?
C4 Fe1 C6 C10 -34.2(3) . . . . ?
C7 Fe1 C6 C10 119.77(15) . . . . ?
C7 C6 C10 C9 -0.07(18) . . . . ?
Fe1 C6 C10 C9 -59.22(11) . . . . ?
C7 C6 C10 Fe1 59.15(12) . . . . ?
C2 Fe1 C10 C6 44.0(2) . . . . ?
C5 Fe1 C10 C6 126.72(11) . . . . ?
C9 Fe1 C10 C6 -118.66(15) . . . . ?
C8 Fe1 C10 C6 -80.85(11) . . . . ?
C3 Fe1 C10 C6 -155.99(18) . . . . ?
C1 Fe1 C10 C6 82.81(12) . . . . ?
C4 Fe1 C10 C6 168.29(10) . . . . ?
C7 Fe1 C10 C6 -37.12(11) . . . . ?
C2 Fe1 C10 C9 162.61(16) . . . . ?
C5 Fe1 C10 C9 -114.62(10) . . . . ?
C8 Fe1 C10 C9 37.81(10) . . . . ?
C3 Fe1 C10 C9 -37.3(2) . . . . ?
C1 Fe1 C10 C9 -158.53(10) . . . . ?
C4 Fe1 C10 C9 -73.05(12) . . . . ?
C7 Fe1 C10 C9 81.54(11) . . . . ?
C6 Fe1 C10 C9 118.66(15) . . . . ?
C6 C10 C9 C8 0.01(18) . . . . ?
Fe1 C10 C9 C8 -59.79(11) . . . . ?
C6 C10 C9 Fe1 59.81(11) . . . . ?
C2 Fe1 C9 C8 -42.3(2) . . . . ?
C5 Fe1 C9 C8 -157.92(10) . . . . ?
C3 Fe1 C9 C8 -74.89(12) . . . . ?
C10 Fe1 C9 C8 119.05(15) . . . . ?
C1 Fe1 C9 C8 169.92(15) . . . . ?
C4 Fe1 C9 C8 -115.93(11) . . . . ?
C7 Fe1 C9 C8 37.75(11) . . . . ?
C6 Fe1 C9 C8 81.19(11) . . . . ?
C2 Fe1 C9 C10 -161.38(18) . . . . ?
C5 Fe1 C9 C10 83.03(12) . . . . ?
C8 Fe1 C9 C10 -119.05(15) . . . . ?
C3 Fe1 C9 C10 166.06(10) . . . . ?
C1 Fe1 C9 C10 50.9(2) . . . . ?
C4 Fe1 C9 C10 125.02(11) . . . . ?
C7 Fe1 C9 C10 -81.30(12) . . . . ?
C6 Fe1 C9 C10 -37.85(11) . . . . ?
C6 C7 C8 C9 -0.10(18) . . . . ?
Fe1 C7 C8 C9 59.57(11) . . . . ?
C6 C7 C8 Fe1 -59.66(11) . . . . ?
C10 C9 C8 C7 0.05(18) . . . . ?
Fe1 C9 C8 C7 -60.05(11) . . . . ?
C10 C9 C8 Fe1 60.11(11) . . . . ?
C2 Fe1 C8 C7 -77.42(13) . . . . ?
C5 Fe1 C8 C7 166.74(14) . . . . ?
C9 Fe1 C8 C7 118.88(15) . . . . ?
C3 Fe1 C8 C7 -118.41(11) . . . . ?
C10 Fe1 C8 C7 81.14(12) . . . . ?
C1 Fe1 C8 C7 -48.0(3) . . . . ?
C4 Fe1 C8 C7 -160.29(11) . . . . ?
C6 Fe1 C8 C7 37.44(12) . . . . ?
C2 Fe1 C8 C9 163.71(10) . . . . ?
C5 Fe1 C8 C9 47.9(2) . . . . ?
C3 Fe1 C8 C9 122.72(10) . . . . ?
C10 Fe1 C8 C9 -37.73(10) . . . . ?
C1 Fe1 C8 C9 -166.84(19) . . . . ?
C4 Fe1 C8 C9 80.84(11) . . . . ?
C7 Fe1 C8 C9 -118.88(15) . . . . ?
C6 Fe1 C8 C9 -81.43(11) . . . . ?
C5 Fe1 C3 C2 -84.72(10) . . . . ?
C9 Fe1 C3 C2 163.24(9) . . . . ?
C8 Fe1 C3 C2 122.46(10) . . . . ?
C10 Fe1 C3 C2 -168.74(18) . . . . ?
C1 Fe1 C3 C2 -39.51(9) . . . . ?
C4 Fe1 C3 C2 -121.26(13) . . . . ?
C7 Fe1 C3 C2 81.17(11) . . . . ?
C6 Fe1 C3 C2 52.2(2) . . . . ?
C2 Fe1 C3 C4 121.26(13) . . . . ?
C5 Fe1 C3 C4 36.54(9) . . . . ?
C9 Fe1 C3 C4 -75.50(11) . . . . ?
C8 Fe1 C3 C4 -116.27(10) . . . . ?
C10 Fe1 C3 C4 -47.5(2) . . . . ?
C1 Fe1 C3 C4 81.75(10) . . . . ?
C7 Fe1 C3 C4 -157.56(10) . . . . ?
C6 Fe1 C3 C4 173.45(15) . . . . ?
C4 C3 C2 C1 3.15(18) . . . . ?
Fe1 C3 C2 C1 61.21(10) . . . . ?
C4 C3 C2 Fe1 -58.05(11) . . . . ?
C5 Fe1 C2 C3 79.89(10) . . . . ?
C9 Fe1 C2 C3 -43.7(2) . . . . ?
C8 Fe1 C2 C3 -75.20(11) . . . . ?
C10 Fe1 C2 C3 169.98(16) . . . . ?
C1 Fe1 C2 C3 117.78(13) . . . . ?
C4 Fe1 C2 C3 36.56(9) . . . . ?
C7 Fe1 C2 C3 -116.66(10) . . . . ?
C6 Fe1 C2 C3 -157.95(10) . . . . ?
C5 Fe1 C2 C1 -37.88(9) . . . . ?
C9 Fe1 C2 C1 -161.51(17) . . . . ?
C8 Fe1 C2 C1 167.02(9) . . . . ?
C3 Fe1 C2 C1 -117.78(13) . . . . ?
C10 Fe1 C2 C1 52.2(2) . . . . ?
C4 Fe1 C2 C1 -81.22(10) . . . . ?
C7 Fe1 C2 C1 125.56(10) . . . . ?
C6 Fe1 C2 C1 84.27(11) . . . . ?
C3 C2 C1 C5 -4.87(17) . . . . ?
Fe1 C2 C1 C5 56.68(10) . . . . ?
C3 C2 C1 Fe1 -61.55(11) . . . . ?
C3 C2 C1 Al1 95.85(12) . . . . ?
Fe1 C2 C1 Al1 157.40(7) . . . . ?
C2 Fe1 C1 C5 -119.99(13) . . . . ?
C9 Fe1 C1 C5 43.9(2) . . . . ?
C8 Fe1 C1 C5 -157.9(2) . . . . ?
C3 Fe1 C1 C5 -81.78(10) . . . . ?
C10 Fe1 C1 C5 80.46(11) . . . . ?
C4 Fe1 C1 C5 -38.08(9) . . . . ?
C7 Fe1 C1 C5 165.40(10) . . . . ?
C6 Fe1 C1 C5 123.51(11) . . . . ?
C5 Fe1 C1 C2 119.99(13) . . . . ?
C9 Fe1 C1 C2 163.86(15) . . . . ?
C8 Fe1 C1 C2 -37.9(3) . . . . ?
C3 Fe1 C1 C2 38.21(9) . . . . ?
C10 Fe1 C1 C2 -159.56(10) . . . . ?
C4 Fe1 C1 C2 81.90(10) . . . . ?
C7 Fe1 C1 C2 -74.61(12) . . . . ?
C6 Fe1 C1 C2 -116.50(11) . . . . ?
C2 Fe1 C1 Al1 -57.97(18) . . . . ?
C5 Fe1 C1 Al1 62.01(18) . . . . ?
C9 Fe1 C1 Al1 105.9(2) . . . . ?
C8 Fe1 C1 Al1 -95.9(3) . . . . ?
C3 Fe1 C1 Al1 -19.77(18) . . . . ?
C10 Fe1 C1 Al1 142.47(17) . . . . ?
C4 Fe1 C1 Al1 23.93(17) . . . . ?
C7 Fe1 C1 Al1 -132.58(18) . . . . ?
C6 Fe1 C1 Al1 -174.48(18) . . . . ?
C11 Al1 C1 C5 76.84(11) . . . . ?
C23 Al1 C1 C5 -46.70(11) . . . . ?
C17 Al1 C1 C5 -162.40(10) . . . . ?
C11 Al1 C1 C2 -30.87(11) . . . . ?
C23 Al1 C1 C2 -154.41(10) . . . . ?
C17 Al1 C1 C2 89.90(11) . . . . ?
C11 Al1 C1 Fe1 21.1(2) . . . . ?
C23 Al1 C1 Fe1 -102.39(19) . . . . ?
C17 Al1 C1 Fe1 141.92(18) . . . . ?
C2 C1 C5 C4 4.80(17) . . . . ?
Fe1 C1 C5 C4 61.16(10) . . . . ?
Al1 C1 C5 C4 -95.19(12) . . . . ?
C2 C1 C5 Fe1 -56.36(10) . . . . ?
Al1 C1 C5 Fe1 -156.34(8) . . . . ?
C2 Fe1 C5 C4 -79.97(10) . . . . ?
C9 Fe1 C5 C4 80.53(11) . . . . ?
C8 Fe1 C5 C4 46.96(19) . . . . ?
C3 Fe1 C5 C4 -36.54(9) . . . . ?
C10 Fe1 C5 C4 123.12(10) . . . . ?
C1 Fe1 C5 C4 -117.94(13) . . . . ?
C7 Fe1 C5 C4 -166.0(2) . . . . ?
C6 Fe1 C5 C4 163.53(10) . . . . ?
C2 Fe1 C5 C1 37.96(9) . . . . ?
C9 Fe1 C5 C1 -161.53(9) . . . . ?
C8 Fe1 C5 C1 164.90(14) . . . . ?
C3 Fe1 C5 C1 81.40(10) . . . . ?
C10 Fe1 C5 C1 -118.94(10) . . . . ?
C4 Fe1 C5 C1 117.94(13) . . . . ?
C7 Fe1 C5 C1 -48.1(3) . . . . ?
C6 Fe1 C5 C1 -78.53(12) . . . . ?
C1 C5 C4 C3 -2.97(17) . . . . ?
Fe1 C5 C4 C3 57.71(11) . . . . ?
C1 C5 C4 Fe1 -60.68(10) . . . . ?
C2 C3 C4 C5 -0.11(18) . . . . ?
Fe1 C3 C4 C5 -57.14(11) . . . . ?
C2 C3 C4 Fe1 57.03(11) . . . . ?
C2 Fe1 C4 C5 84.70(10) . . . . ?
C9 Fe1 C4 C5 -116.34(10) . . . . ?
C8 Fe1 C4 C5 -158.32(9) . . . . ?
C3 Fe1 C4 C5 121.33(13) . . . . ?
C10 Fe1 C4 C5 -76.03(11) . . . . ?
C1 Fe1 C4 C5 39.38(9) . . . . ?
C7 Fe1 C4 C5 171.22(14) . . . . ?
C6 Fe1 C4 C5 -49.8(3) . . . . ?
C2 Fe1 C4 C3 -36.64(9) . . . . ?
C5 Fe1 C4 C3 -121.33(13) . . . . ?
C9 Fe1 C4 C3 122.33(10) . . . . ?
C8 Fe1 C4 C3 80.35(11) . . . . ?
C10 Fe1 C4 C3 162.64(10) . . . . ?
C1 Fe1 C4 C3 -81.96(10) . . . . ?
C7 Fe1 C4 C3 49.89(19) . . . . ?
C6 Fe1 C4 C3 -171.1(2) . . . . ?
F15 C28 C27 F14 -1.5(2) . . . . ?
C23 C28 C27 F14 177.60(14) . . . . ?
F15 C28 C27 C26 179.62(13) . . . . ?
C23 C28 C27 C26 -1.3(2) . . . . ?
F14 C27 C26 F13 1.6(2) . . . . ?
C28 C27 C26 F13 -179.54(14) . . . . ?
F14 C27 C26 C25 -176.80(14) . . . . ?
C28 C27 C26 C25 2.1(2) . . . . ?
F13 C26 C25 F12 0.7(2) . . . . ?
C27 C26 C25 F12 179.06(14) . . . . ?
F13 C26 C25 C24 -178.38(14) . . . . ?
C27 C26 C25 C24 0.0(2) . . . . ?
F12 C25 C24 F11 -3.0(2) . . . . ?
C26 C25 C24 F11 176.04(13) . . . . ?
F12 C25 C24 C23 177.80(14) . . . . ?
C26 C25 C24 C23 -3.1(2) . . . . ?
F15 C28 C23 C24 177.50(13) . . . . ?
C27 C28 C23 C24 -1.6(2) . . . . ?
F15 C28 C23 Al1 1.0(2) . . . . ?
C27 C28 C23 Al1 -178.09(12) . . . . ?
F11 C24 C23 C28 -175.34(13) . . . . ?
C25 C24 C23 C28 3.8(2) . . . . ?
F11 C24 C23 Al1 1.2(2) . . . . ?
C25 C24 C23 Al1 -179.68(12) . . . . ?
C11 Al1 C23 C28 -157.27(12) . . . . ?
C17 Al1 C23 C28 72.70(14) . . . . ?
C1 Al1 C23 C28 -40.26(14) . . . . ?
C11 Al1 C23 C24 26.51(15) . . . . ?
C17 Al1 C23 C24 -103.52(13) . . . . ?
C1 Al1 C23 C24 143.52(12) . . . . ?
F10 C22 C17 C18 179.54(14) . . . . ?
C21 C22 C17 C18 -1.1(2) . . . . ?
F10 C22 C17 Al1 -3.1(2) . . . . ?
C21 C22 C17 Al1 176.26(12) . . . . ?
C11 Al1 C17 C22 95.93(15) . . . . ?
C23 Al1 C17 C22 -133.26(14) . . . . ?
C1 Al1 C17 C22 -18.84(16) . . . . ?
C11 Al1 C17 C18 -86.73(13) . . . . ?
C23 Al1 C17 C18 44.07(14) . . . . ?
C1 Al1 C17 C18 158.49(12) . . . . ?
C22 C17 C18 F6 -178.00(13) . . . . ?
Al1 C17 C18 F6 4.27(19) . . . . ?
C22 C17 C18 C19 1.8(2) . . . . ?
Al1 C17 C18 C19 -175.95(12) . . . . ?
F6 C18 C19 F7 -2.0(2) . . . . ?
C17 C18 C19 F7 178.21(14) . . . . ?
F6 C18 C19 C20 178.72(14) . . . . ?
C17 C18 C19 C20 -1.1(2) . . . . ?
F7 C19 C20 F8 -0.5(2) . . . . ?
C18 C19 C20 F8 178.80(14) . . . . ?
F7 C19 C20 C21 -179.68(14) . . . . ?
C18 C19 C20 C21 -0.4(2) . . . . ?
F8 C20 C21 F9 0.6(2) . . . . ?
C19 C20 C21 F9 179.78(14) . . . . ?
F8 C20 C21 C22 -178.22(14) . . . . ?
C19 C20 C21 C22 1.0(2) . . . . ?
F10 C22 C21 F9 0.4(2) . . . . ?
C17 C22 C21 F9 -178.96(14) . . . . ?
F10 C22 C21 C20 179.17(14) . . . . ?
C17 C22 C21 C20 -0.2(2) . . . . ?
F2 C13 C12 F1 1.5(2) . . . . ?
C14 C13 C12 F1 -179.25(13) . . . . ?
F2 C13 C12 C11 179.77(14) . . . . ?
C14 C13 C12 C11 -1.0(2) . . . . ?
F1 C12 C11 C16 179.26(13) . . . . ?
C13 C12 C11 C16 1.0(2) . . . . ?
F1 C12 C11 Al1 3.2(2) . . . . ?
C13 C12 C11 Al1 -175.09(12) . . . . ?
C23 Al1 C11 C16 31.03(16) . . . . ?
C17 Al1 C11 C16 158.52(13) . . . . ?
C1 Al1 C11 C16 -86.97(14) . . . . ?
C23 Al1 C11 C12 -153.33(12) . . . . ?
C17 Al1 C11 C12 -25.85(15) . . . . ?
C1 Al1 C11 C12 88.66(13) . . . . ?
C12 C11 C16 F5 -177.25(13) . . . . ?
Al1 C11 C16 F5 -1.4(2) . . . . ?
C12 C11 C16 C15 1.1(2) . . . . ?
Al1 C11 C16 C15 177.04(12) . . . . ?
F5 C16 C15 F4 -5.8(2) . . . . ?
C11 C16 C15 F4 175.72(14) . . . . ?
F5 C16 C15 C14 175.16(13) . . . . ?
C11 C16 C15 C14 -3.3(2) . . . . ?
F2 C13 C14 F3 -0.7(2) . . . . ?
C12 C13 C14 F3 -179.98(13) . . . . ?
F2 C13 C14 C15 178.04(13) . . . . ?
C12 C13 C14 C15 -1.2(2) . . . . ?
F4 C15 C14 F3 3.0(2) . . . . ?
C16 C15 C14 F3 -178.02(13) . . . . ?
F4 C15 C14 C13 -175.78(13) . . . . ?
C16 C15 C14 C13 3.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.045
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichlorobene/hexanes'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive'
