# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_kv05
_database_code_depnum_ccdc_archive 'CCDC 1557072'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
'Department of ChemistryUniversity of AnywhereSometownSomewhere, UK'

_chemical_name_common            Aluminumtris(decafluordiphenylamide)

_chemical_melting_point          ?

_chemical_formula_moiety         'C36 Al1 F30 N3'

_chemical_formula_sum            'C36 Al F30 N3'

_chemical_formula_weight         1071.37



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'
N N 0.0061 0.0033 '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                   10.8600(10)

_cell_length_b                   12.7006(11)

_cell_length_c                   14.3671(13)

_cell_angle_alpha                73.501(10)

_cell_angle_beta                 72.779(11)

_cell_angle_gamma                89.315(11)

_cell_volume                     1809.2(3)

_cell_formula_units_Z            2

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    6574
_cell_measurement_theta_min      1.97

_cell_measurement_theta_max      25.94



_exptl_crystal_description       prism

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.66

_exptl_crystal_size_mid          0.24

_exptl_crystal_size_min          0.12

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.967

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1040

_exptl_absorpt_coefficient_mu    0.248

_exptl_absorpt_correction_type   empirical


_exptl_absorpt_correction_T_min  0.931



_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;

_exptl_special_details           
;

?
;



_diffrn_ambient_temperature      193(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  'STOE IPDS'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            17179

_diffrn_reflns_av_R_equivalents  0.0444

_diffrn_reflns_av_sigmaI/netI    0.0540

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -15

_diffrn_reflns_limit_k_max       15

_diffrn_reflns_limit_l_min       -17

_diffrn_reflns_limit_l_max       17

_diffrn_reflns_theta_min         1.97

_diffrn_reflns_theta_max         25.94

_reflns_number_total             6574

_reflns_number_gt                4143

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       'STOE EXPOSE'

_computing_cell_refinement       'STOE CELL'

_computing_data_reduction        'STOE INTEGRATE'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990) '

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    
;
K. Brandenburg, H. Putz: 
Diamond - Crystal and Molecular Structure Visualization v3.2i, 
Crystal Impact GbR, Bonn, Germany, 2012
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'



_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 > 2σ(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)+(0.0529P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         6574

_refine_ls_number_parameters     631

_refine_ls_number_restraints     1

_refine_ls_R_factor_all          0.0661

_refine_ls_R_factor_gt           0.0375

_refine_ls_wR_factor_ref         0.0914

_refine_ls_wR_factor_gt          0.0839

_refine_ls_goodness_of_fit_ref   0.853

_refine_ls_restrained_S_all      0.853

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group






































































Al1 Al 0.71239(6) 0.77111(5) 0.23835(5) 0.03337(17) Uani 1 1 d . . .
N1 N 0.63605(17) 0.89376(15) 0.26603(13) 0.0350(4) Uani 1 1 d . . .
N2 N 0.65807(17) 0.69151(16) 0.16689(14) 0.0377(5) Uani 1 1 d . . .
N3 N 0.84672(17) 0.72157(15) 0.28371(14) 0.0347(4) Uani 1 1 d . . .
C1 C 0.6649(2) 1.00333(18) 0.19848(17) 0.0370(5) Uani 1 1 d . . .
C2 C 0.7652(2) 1.0717(2) 0.19495(18) 0.0416(6) Uani 1 1 d . . .
C3 C 0.7942(3) 1.1773(2) 0.1295(2) 0.0523(7) Uani 1 1 d . . .
C4 C 0.7237(3) 1.2164(2) 0.0633(2) 0.0606(8) Uani 1 1 d . . .
C5 C 0.6257(3) 1.1492(2) 0.0632(2) 0.0627(8) Uani 1 1 d . . .
C6 C 0.5972(2) 1.0446(2) 0.1298(2) 0.0508(7) Uani 1 1 d . . .
C7 C 0.5320(2) 0.87554(19) 0.35585(16) 0.0331(5) Uani 1 1 d . . .
C8 C 0.4623(2) 0.95193(19) 0.39939(18) 0.0375(6) Uani 1 1 d . . .
C9 C 0.3689(2) 0.9182(2) 0.49333(18) 0.0398(6) Uani 1 1 d . . .
C10 C 0.3385(2) 0.8087(2) 0.54737(17) 0.0408(6) Uani 1 1 d . . .
C11 C 0.4028(2) 0.7304(2) 0.50592(17) 0.0388(6) Uani 1 1 d . . .
C12 C 0.4950(2) 0.76657(19) 0.41260(17) 0.0343(5) Uani 1 1 d . . .
C13 C 0.5519(2) 0.60853(19) 0.21064(17) 0.0370(5) Uani 1 1 d . . .
C14 C 0.4256(2) 0.6380(2) 0.23973(18) 0.0395(6) Uani 1 1 d . . .
C15 C 0.3224(2) 0.5602(2) 0.28622(19) 0.0444(6) Uani 1 1 d . . .
C16 C 0.3421(2) 0.4506(2) 0.30473(19) 0.0447(6) Uani 1 1 d . . .
C17 C 0.4663(3) 0.4185(2) 0.2767(2) 0.0474(6) Uani 1 1 d . . .
C18 C 0.5686(2) 0.4970(2) 0.2310(2) 0.0455(6) Uani 1 1 d . . .
C19 C 0.7047(2) 0.7322(2) 0.06070(17) 0.0398(6) Uani 1 1 d . . .
C20 C 0.6793(3) 0.6936(2) -0.0131(2) 0.0501(7) Uani 1 1 d . . .
C21 C 0.7322(3) 0.7484(3) -0.1157(2) 0.0568(7) Uani 1 1 d . . .
C22 C 0.8145(3) 0.8414(2) -0.14959(19) 0.0551(7) Uani 1 1 d . . .
C23 C 0.8445(3) 0.8818(2) -0.07985(19) 0.0490(7) Uani 1 1 d . . .
C24 C 0.7891(2) 0.8263(2) 0.02142(17) 0.0387(6) Uani 1 1 d . . .
C25 C 0.8935(2) 0.61711(19) 0.27959(18) 0.0372(5) Uani 1 1 d . . .
C26 C 0.9536(2) 0.5944(2) 0.18848(18) 0.0417(6) Uani 1 1 d . . .
C27 C 0.9974(2) 0.4926(2) 0.1848(2) 0.0487(7) Uani 1 1 d . . .
C28 C 0.9830(2) 0.4096(2) 0.2741(2) 0.0482(7) Uani 1 1 d . . .
C29 C 0.9255(2) 0.4299(2) 0.3652(2) 0.0464(6) Uani 1 1 d . . .
C30 C 0.8812(2) 0.5309(2) 0.36792(18) 0.0415(6) Uani 1 1 d . . .
C31 C 0.9090(2) 0.77513(18) 0.33437(18) 0.0380(6) Uani 1 1 d . . .
C32 C 1.0399(2) 0.8103(2) 0.2946(2) 0.0455(6) Uani 1 1 d U . .
C33 C 1.1019(2) 0.8569(2) 0.3456(2) 0.0532(8) Uani 1 1 d . . .
C34 C 1.0341(3) 0.8725(2) 0.4374(2) 0.0503(7) Uani 1 1 d . . .
C35 C 0.9048(2) 0.8412(2) 0.4779(2) 0.0446(6) Uani 1 1 d . . .
C36 C 0.8444(2) 0.79336(19) 0.42667(18) 0.0373(5) Uani 1 1 d . . .
F2 F 0.83510(14) 1.03536(13) 0.25835(11) 0.0575(4) Uani 1 1 d . . .
F3 F 0.89090(17) 1.24150(14) 0.12985(14) 0.0785(6) Uani 1 1 d . . .
F4 F 0.74991(18) 1.31885(14) -0.00031(16) 0.0913(7) Uani 1 1 d . . .
F5 F 0.55787(19) 1.18604(17) -0.00277(16) 0.0985(7) Uani 1 1 d . . .
F6 F 0.49961(18) 0.98150(15) 0.12926(15) 0.0809(6) Uani 1 1 d . . .
F8 F 0.48755(13) 1.06094(11) 0.35324(10) 0.0475(4) Uani 1 1 d . . .
F9 F 0.30822(13) 0.99500(12) 0.53380(11) 0.0499(4) Uani 1 1 d . . .
F10 F 0.24945(14) 0.77816(13) 0.63893(11) 0.0560(4) Uani 1 1 d . . .
F11 F 0.37896(13) 0.62261(11) 0.55487(10) 0.0503(4) Uani 1 1 d . . .
F12 F 0.56555(11) 0.69028(10) 0.37057(9) 0.0368(3) Uani 1 1 d . . .
F14 F 0.40455(13) 0.74477(11) 0.22491(12) 0.0527(4) Uani 1 1 d . . .
F15 F 0.20122(13) 0.59164(13) 0.31445(13) 0.0625(4) Uani 1 1 d . . .
F16 F 0.24063(14) 0.37558(12) 0.34945(11) 0.0582(4) Uani 1 1 d . . .
F17 F 0.48639(17) 0.31122(12) 0.29587(15) 0.0692(5) Uani 1 1 d . . .
F18 F 0.68903(14) 0.46376(13) 0.20377(14) 0.0645(5) Uani 1 1 d . . .
F20 F 0.59846(17) 0.60307(15) 0.01301(12) 0.0683(5) Uani 1 1 d . . .
F21 F 0.69919(19) 0.70866(18) -0.18246(12) 0.0814(6) Uani 1 1 d . . .
F22 F 0.86593(19) 0.89160(15) -0.24961(11) 0.0784(6) Uani 1 1 d . . .
F23 F 0.92547(16) 0.97123(12) -0.10741(11) 0.0646(5) Uani 1 1 d . . .
F24 F 0.81707(12) 0.86550(11) 0.09427(9) 0.0416(3) Uani 1 1 d . . .
F26 F 0.96848(14) 0.67388(12) 0.10000(10) 0.0553(4) Uani 1 1 d . . .
F27 F 1.05432(16) 0.47416(14) 0.09528(13) 0.0690(5) Uani 1 1 d . . .
F28 F 1.02525(15) 0.31068(12) 0.27159(14) 0.0665(5) Uani 1 1 d . . .
F29 F 0.90942(17) 0.34894(12) 0.45271(13) 0.0684(5) Uani 1 1 d . . .
F30 F 0.82160(15) 0.54669(12) 0.45871(10) 0.0552(4) Uani 1 1 d . . .
F32 F 1.10759(13) 0.79653(12) 0.20435(12) 0.0568(4) Uani 1 1 d U . .
F33 F 1.22928(14) 0.88894(14) 0.30487(17) 0.0779(6) Uani 1 1 d . . .
F34 F 1.09564(16) 0.91568(13) 0.48767(15) 0.0707(5) Uani 1 1 d . . .
F35 F 0.83954(15) 0.85302(12) 0.56855(11) 0.0558(4) Uani 1 1 d . . .
F36 F 0.71760(12) 0.76113(11) 0.46972(10) 0.0445(3) Uani 1 1 d . . .






_geom_special_details            
;

 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell s.u.'s are taken

 into account individually in the estimation of s.u.'s in distances, angles

 and torsion angles; correlations between s.u.'s in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell s.u.'s is used for estimating s.u.'s 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 N3 1.805(2) . ?
Al1 N2 1.840(2) . ?
Al1 N1 1.843(2) . ?
Al1 F24 2.0601(13) . ?
Al1 F12 2.0840(13) . ?
N1 C7 1.403(3) . ?
N1 C1 1.428(3) . ?
N2 C19 1.397(3) . ?
N2 C13 1.435(3) . ?
N3 C25 1.425(3) . ?
N3 C31 1.426(3) . ?
C1 C2 1.381(3) . ?
C1 C6 1.384(4) . ?
C2 F2 1.335(3) . ?
C2 C3 1.378(4) . ?
C3 F3 1.340(3) . ?
C3 C4 1.375(4) . ?
C4 F4 1.337(3) . ?
C4 C5 1.373(4) . ?
C5 F5 1.347(4) . ?
C5 C6 1.374(4) . ?
C6 F6 1.339(3) . ?
C7 C12 1.386(3) . ?
C7 C8 1.397(3) . ?
C8 F8 1.346(3) . ?
C8 C9 1.380(3) . ?
C9 F9 1.343(3) . ?
C9 C10 1.376(3) . ?
C10 F10 1.335(2) . ?
C10 C11 1.379(4) . ?
C11 F11 1.338(3) . ?
C11 C12 1.370(3) . ?
C12 F12 1.390(3) . ?
C13 C18 1.383(4) . ?
C13 C14 1.390(3) . ?
C14 F14 1.339(3) . ?
C14 C15 1.374(3) . ?
C15 F15 1.349(3) . ?
C15 C16 1.368(4) . ?
C16 F16 1.339(3) . ?
C16 C17 1.381(4) . ?
C17 F17 1.340(3) . ?
C17 C18 1.373(3) . ?
C18 F18 1.349(3) . ?
C19 C20 1.383(4) . ?
C19 C24 1.388(3) . ?
C20 F20 1.348(3) . ?
C20 C21 1.384(4) . ?
C21 F21 1.336(3) . ?
C21 C22 1.368(4) . ?
C22 F22 1.340(3) . ?
C22 C23 1.365(4) . ?
C23 F23 1.335(3) . ?
C23 C24 1.373(3) . ?
C24 F24 1.387(3) . ?
C25 C26 1.388(3) . ?
C25 C30 1.393(3) . ?
C26 F26 1.347(3) . ?
C26 C27 1.382(4) . ?
C27 F27 1.338(3) . ?
C27 C28 1.377(4) . ?
C28 F28 1.339(3) . ?
C28 C29 1.369(4) . ?
C29 F29 1.345(3) . ?
C29 C30 1.372(4) . ?
C30 F30 1.344(3) . ?
C31 C36 1.387(4) . ?
C31 C32 1.392(3) . ?
C32 F32 1.347(3) . ?
C32 C33 1.373(4) . ?
C33 F33 1.349(3) . ?
C33 C34 1.375(4) . ?
C34 F34 1.338(3) . ?
C34 C35 1.366(4) . ?
C35 F35 1.336(3) . ?
C35 C36 1.375(4) . ?
C36 F36 1.346(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

































































































































N3 Al1 N2 116.23(10) . . ?
N3 Al1 N1 120.09(9) . . ?
N2 Al1 N1 123.67(10) . . ?
N3 Al1 F24 97.97(7) . . ?
N2 Al1 F24 82.71(7) . . ?
N1 Al1 F24 90.42(7) . . ?
N3 Al1 F12 97.10(7) . . ?
N2 Al1 F12 90.57(7) . . ?
N1 Al1 F12 82.08(7) . . ?
F24 Al1 F12 164.93(6) . . ?
C7 N1 C1 117.66(19) . . ?
C7 N1 Al1 116.79(14) . . ?
C1 N1 Al1 125.18(14) . . ?
C19 N2 C13 117.9(2) . . ?
C19 N2 Al1 116.22(15) . . ?
C13 N2 Al1 124.33(15) . . ?
C25 N3 C31 113.09(19) . . ?
C25 N3 Al1 121.58(16) . . ?
C31 N3 Al1 125.10(15) . . ?
C2 C1 C6 116.6(2) . . ?
C2 C1 N1 121.9(2) . . ?
C6 C1 N1 121.4(2) . . ?
F2 C2 C3 118.6(2) . . ?
F2 C2 C1 119.1(2) . . ?
C3 C2 C1 122.3(2) . . ?
F3 C3 C4 120.0(2) . . ?
F3 C3 C2 120.3(3) . . ?
C4 C3 C2 119.7(3) . . ?
F4 C4 C5 120.2(3) . . ?
F4 C4 C3 120.6(3) . . ?
C5 C4 C3 119.3(2) . . ?
F5 C5 C4 119.7(2) . . ?
F5 C5 C6 120.0(3) . . ?
C4 C5 C6 120.3(3) . . ?
F6 C6 C5 119.0(3) . . ?
F6 C6 C1 119.1(2) . . ?
C5 C6 C1 121.9(3) . . ?
C12 C7 C8 114.37(19) . . ?
C12 C7 N1 116.2(2) . . ?
C8 C7 N1 129.3(2) . . ?
F8 C8 C9 117.7(2) . . ?
F8 C8 C7 121.21(19) . . ?
C9 C8 C7 121.0(2) . . ?
F9 C9 C10 119.3(2) . . ?
F9 C9 C8 118.8(2) . . ?
C10 C9 C8 121.9(2) . . ?
F10 C10 C9 120.8(2) . . ?
F10 C10 C11 120.3(2) . . ?
C9 C10 C11 118.9(2) . . ?
F11 C11 C12 120.3(2) . . ?
F11 C11 C10 122.0(2) . . ?
C12 C11 C10 117.8(2) . . ?
C11 C12 C7 126.0(2) . . ?
C11 C12 F12 119.3(2) . . ?
C7 C12 F12 114.62(18) . . ?
C18 C13 C14 116.8(2) . . ?
C18 C13 N2 122.9(2) . . ?
C14 C13 N2 120.3(2) . . ?
F14 C14 C15 119.3(2) . . ?
F14 C14 C13 119.09(19) . . ?
C15 C14 C13 121.6(2) . . ?
F15 C15 C16 119.7(2) . . ?
F15 C15 C14 120.1(2) . . ?
C16 C15 C14 120.2(2) . . ?
F16 C16 C15 119.6(2) . . ?
F16 C16 C17 120.7(2) . . ?
C15 C16 C17 119.7(2) . . ?
F17 C17 C18 120.5(2) . . ?
F17 C17 C16 120.0(2) . . ?
C18 C17 C16 119.5(2) . . ?
F18 C18 C17 118.5(2) . . ?
F18 C18 C13 119.3(2) . . ?
C17 C18 C13 122.2(2) . . ?
C20 C19 C24 113.8(2) . . ?
C20 C19 N2 130.0(2) . . ?
C24 C19 N2 116.2(2) . . ?
F20 C20 C19 120.9(2) . . ?
F20 C20 C21 117.8(3) . . ?
C19 C20 C21 121.3(3) . . ?
F21 C21 C22 120.0(2) . . ?
F21 C21 C20 117.9(3) . . ?
C22 C21 C20 122.1(3) . . ?
F22 C22 C23 120.4(3) . . ?
F22 C22 C21 120.7(3) . . ?
C23 C22 C21 119.0(2) . . ?
F23 C23 C22 122.2(2) . . ?
F23 C23 C24 120.3(3) . . ?
C22 C23 C24 117.5(2) . . ?
C23 C24 F24 119.0(2) . . ?
C23 C24 C19 126.4(3) . . ?
F24 C24 C19 114.61(19) . . ?
C26 C25 C30 115.8(2) . . ?
C26 C25 N3 122.7(2) . . ?
C30 C25 N3 121.5(2) . . ?
F26 C26 C27 118.5(2) . . ?
F26 C26 C25 119.0(2) . . ?
C27 C26 C25 122.5(2) . . ?
F27 C27 C28 119.7(2) . . ?
F27 C27 C26 120.5(2) . . ?
C28 C27 C26 119.8(2) . . ?
F28 C28 C29 120.5(2) . . ?
F28 C28 C27 120.4(3) . . ?
C29 C28 C27 119.1(2) . . ?
F29 C29 C28 119.5(2) . . ?
F29 C29 C30 119.8(2) . . ?
C28 C29 C30 120.6(2) . . ?
F30 C30 C29 119.0(2) . . ?
F30 C30 C25 118.8(2) . . ?
C29 C30 C25 122.2(2) . . ?
C36 C31 C32 115.9(2) . . ?
C36 C31 N3 122.5(2) . . ?
C32 C31 N3 121.6(2) . . ?
F32 C32 C33 119.4(2) . . ?
F32 C32 C31 118.7(2) . . ?
C33 C32 C31 121.9(3) . . ?
F33 C33 C32 120.0(3) . . ?
F33 C33 C34 119.8(3) . . ?
C32 C33 C34 120.1(2) . . ?
F34 C34 C35 120.4(3) . . ?
F34 C34 C33 119.8(2) . . ?
C35 C34 C33 119.8(3) . . ?
F35 C35 C34 119.9(2) . . ?
F35 C35 C36 120.6(2) . . ?
C34 C35 C36 119.4(3) . . ?
F36 C36 C35 118.0(2) . . ?
F36 C36 C31 119.1(2) . . ?
C35 C36 C31 122.9(2) . . ?
C12 F12 Al1 110.12(11) . . ?
C24 F24 Al1 110.15(11) . . ?



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












































































































































































































N3 Al1 N1 C7 -90.56(17) . . . . ?
N2 Al1 N1 C7 88.47(18) . . . . ?
F24 Al1 N1 C7 169.98(16) . . . . ?
F12 Al1 N1 C7 3.09(16) . . . . ?
N3 Al1 N1 C1 96.7(2) . . . . ?
N2 Al1 N1 C1 -84.3(2) . . . . ?
F24 Al1 N1 C1 -2.79(19) . . . . ?
F12 Al1 N1 C1 -169.7(2) . . . . ?
N3 Al1 N2 C19 -97.81(17) . . . . ?
N1 Al1 N2 C19 83.13(18) . . . . ?
F24 Al1 N2 C19 -2.48(16) . . . . ?
F12 Al1 N2 C19 163.99(16) . . . . ?
N3 Al1 N2 C13 97.0(2) . . . . ?
N1 Al1 N2 C13 -82.1(2) . . . . ?
F24 Al1 N2 C13 -167.7(2) . . . . ?
F12 Al1 N2 C13 -1.26(19) . . . . ?
N2 Al1 N3 C25 -10.25(19) . . . . ?
N1 Al1 N3 C25 168.85(15) . . . . ?
F24 Al1 N3 C25 -96.01(16) . . . . ?
F12 Al1 N3 C25 83.91(16) . . . . ?
N2 Al1 N3 C31 175.55(15) . . . . ?
N1 Al1 N3 C31 -5.4(2) . . . . ?
F24 Al1 N3 C31 89.79(17) . . . . ?
F12 Al1 N3 C31 -90.29(17) . . . . ?
C7 N1 C1 C2 101.1(3) . . . . ?
Al1 N1 C1 C2 -86.2(3) . . . . ?
C7 N1 C1 C6 -81.9(3) . . . . ?
Al1 N1 C1 C6 90.8(3) . . . . ?
C6 C1 C2 F2 -178.9(2) . . . . ?
N1 C1 C2 F2 -1.8(4) . . . . ?
C6 C1 C2 C3 2.4(4) . . . . ?
N1 C1 C2 C3 179.6(2) . . . . ?
F2 C2 C3 F3 0.2(4) . . . . ?
C1 C2 C3 F3 178.8(2) . . . . ?
F2 C2 C3 C4 179.8(2) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
F3 C3 C4 F4 -0.8(4) . . . . ?
C2 C3 C4 F4 179.6(3) . . . . ?
F3 C3 C4 C5 179.4(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
F4 C4 C5 F5 1.5(5) . . . . ?
C3 C4 C5 F5 -178.7(3) . . . . ?
F4 C4 C5 C6 -178.8(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
F5 C5 C6 F6 -1.5(5) . . . . ?
C4 C5 C6 F6 178.9(3) . . . . ?
F5 C5 C6 C1 179.7(3) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C2 C1 C6 F6 179.5(2) . . . . ?
N1 C1 C6 F6 2.3(4) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
N1 C1 C6 C5 -178.8(3) . . . . ?
C1 N1 C7 C12 171.3(2) . . . . ?
Al1 N1 C7 C12 -2.1(3) . . . . ?
C1 N1 C7 C8 -11.6(4) . . . . ?
Al1 N1 C7 C8 175.1(2) . . . . ?
C12 C7 C8 F8 179.8(2) . . . . ?
N1 C7 C8 F8 2.6(4) . . . . ?
C12 C7 C8 C9 2.6(3) . . . . ?
N1 C7 C8 C9 -174.6(2) . . . . ?
F8 C8 C9 F9 0.0(3) . . . . ?
C7 C8 C9 F9 177.4(2) . . . . ?
F8 C8 C9 C10 -178.5(2) . . . . ?
C7 C8 C9 C10 -1.2(4) . . . . ?
F9 C9 C10 F10 0.3(4) . . . . ?
C8 C9 C10 F10 178.8(2) . . . . ?
F9 C9 C10 C11 -179.0(2) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
F10 C10 C11 F11 0.0(4) . . . . ?
C9 C10 C11 F11 179.3(2) . . . . ?
F10 C10 C11 C12 -178.8(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
F11 C11 C12 C7 -177.6(2) . . . . ?
C10 C11 C12 C7 1.2(4) . . . . ?
F11 C11 C12 F12 -1.5(3) . . . . ?
C10 C11 C12 F12 177.2(2) . . . . ?
C8 C7 C12 C11 -2.7(4) . . . . ?
N1 C7 C12 C11 174.9(2) . . . . ?
C8 C7 C12 F12 -178.88(19) . . . . ?
N1 C7 C12 F12 -1.3(3) . . . . ?
C19 N2 C13 C18 89.4(3) . . . . ?
Al1 N2 C13 C18 -105.6(3) . . . . ?
C19 N2 C13 C14 -94.1(3) . . . . ?
Al1 N2 C13 C14 70.9(3) . . . . ?
C18 C13 C14 F14 177.7(2) . . . . ?
N2 C13 C14 F14 1.0(4) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
N2 C13 C14 C15 -176.9(2) . . . . ?
F14 C14 C15 F15 1.4(4) . . . . ?
C13 C14 C15 F15 179.3(2) . . . . ?
F14 C14 C15 C16 -178.1(2) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
F15 C15 C16 F16 0.9(4) . . . . ?
C14 C15 C16 F16 -179.5(2) . . . . ?
F15 C15 C16 C17 -179.4(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
F16 C16 C17 F17 -1.3(4) . . . . ?
C15 C16 C17 F17 179.1(2) . . . . ?
F16 C16 C17 C18 -180.0(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
F17 C17 C18 F18 1.6(4) . . . . ?
C16 C17 C18 F18 -179.7(2) . . . . ?
F17 C17 C18 C13 -179.5(2) . . . . ?
C16 C17 C18 C13 -0.8(4) . . . . ?
C14 C13 C18 F18 179.5(2) . . . . ?
N2 C13 C18 F18 -3.8(4) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
N2 C13 C18 C17 177.3(2) . . . . ?
C13 N2 C19 C20 -11.7(4) . . . . ?
Al1 N2 C19 C20 -177.9(2) . . . . ?
C13 N2 C19 C24 167.8(2) . . . . ?
Al1 N2 C19 C24 1.5(3) . . . . ?
C24 C19 C20 F20 -179.6(2) . . . . ?
N2 C19 C20 F20 -0.2(4) . . . . ?
C24 C19 C20 C21 -1.8(4) . . . . ?
N2 C19 C20 C21 177.7(3) . . . . ?
F20 C20 C21 F21 0.5(4) . . . . ?
C19 C20 C21 F21 -177.4(3) . . . . ?
F20 C20 C21 C22 179.6(3) . . . . ?
C19 C20 C21 C22 1.7(5) . . . . ?
F21 C21 C22 F22 -2.1(4) . . . . ?
C20 C21 C22 F22 178.9(3) . . . . ?
F21 C21 C22 C23 178.5(3) . . . . ?
C20 C21 C22 C23 -0.5(5) . . . . ?
F22 C22 C23 F23 -0.4(4) . . . . ?
C21 C22 C23 F23 179.0(3) . . . . ?
F22 C22 C23 C24 -179.7(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
F23 C23 C24 F24 1.0(4) . . . . ?
C22 C23 C24 F24 -179.7(2) . . . . ?
F23 C23 C24 C19 -179.3(2) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C20 C19 C24 C23 1.0(4) . . . . ?
N2 C19 C24 C23 -178.5(2) . . . . ?
C20 C19 C24 F24 -179.3(2) . . . . ?
N2 C19 C24 F24 1.2(3) . . . . ?
C31 N3 C25 C26 -118.0(2) . . . . ?
Al1 N3 C25 C26 67.2(3) . . . . ?
C31 N3 C25 C30 62.0(3) . . . . ?
Al1 N3 C25 C30 -112.8(2) . . . . ?
C30 C25 C26 F26 179.8(2) . . . . ?
N3 C25 C26 F26 -0.1(3) . . . . ?
C30 C25 C26 C27 0.8(4) . . . . ?
N3 C25 C26 C27 -179.2(2) . . . . ?
F26 C26 C27 F27 0.6(4) . . . . ?
C25 C26 C27 F27 179.7(2) . . . . ?
F26 C26 C27 C28 -179.7(2) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
F27 C27 C28 F28 -0.2(4) . . . . ?
C26 C27 C28 F28 -179.9(2) . . . . ?
F27 C27 C28 C29 179.5(2) . . . . ?
C26 C27 C28 C29 -0.2(4) . . . . ?
F28 C28 C29 F29 -1.2(4) . . . . ?
C27 C28 C29 F29 179.1(2) . . . . ?
F28 C28 C29 C30 -179.5(2) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
F29 C29 C30 F30 -0.4(4) . . . . ?
C28 C29 C30 F30 177.9(2) . . . . ?
F29 C29 C30 C25 -179.0(2) . . . . ?
C28 C29 C30 C25 -0.7(4) . . . . ?
C26 C25 C30 F30 -178.7(2) . . . . ?
N3 C25 C30 F30 1.3(3) . . . . ?
C26 C25 C30 C29 -0.1(3) . . . . ?
N3 C25 C30 C29 179.9(2) . . . . ?
C25 N3 C31 C36 -113.2(2) . . . . ?
Al1 N3 C31 C36 61.4(3) . . . . ?
C25 N3 C31 C32 65.4(3) . . . . ?
Al1 N3 C31 C32 -120.0(2) . . . . ?
C36 C31 C32 F32 -179.0(2) . . . . ?
N3 C31 C32 F32 2.4(3) . . . . ?
C36 C31 C32 C33 2.0(3) . . . . ?
N3 C31 C32 C33 -176.7(2) . . . . ?
F32 C32 C33 F33 0.3(4) . . . . ?
C31 C32 C33 F33 179.3(2) . . . . ?
F32 C32 C33 C34 179.4(2) . . . . ?
C31 C32 C33 C34 -1.6(4) . . . . ?
F33 C33 C34 F34 -2.4(4) . . . . ?
C32 C33 C34 F34 178.5(2) . . . . ?
F33 C33 C34 C35 179.3(2) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
F34 C34 C35 F35 -0.4(4) . . . . ?
C33 C34 C35 F35 177.9(2) . . . . ?
F34 C34 C35 C36 -177.7(2) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
F35 C35 C36 F36 1.3(3) . . . . ?
C34 C35 C36 F36 178.5(2) . . . . ?
F35 C35 C36 C31 -177.3(2) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 F36 -179.81(19) . . . . ?
N3 C31 C36 F36 -1.1(3) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
N3 C31 C36 C35 177.5(2) . . . . ?
C11 C12 F12 Al1 -172.96(18) . . . . ?
C7 C12 F12 Al1 3.5(2) . . . . ?
N3 Al1 F12 C12 115.89(14) . . . . ?
N2 Al1 F12 C12 -127.58(14) . . . . ?
N1 Al1 F12 C12 -3.63(14) . . . . ?
F24 Al1 F12 C12 -64.4(3) . . . . ?
C23 C24 F24 Al1 176.74(19) . . . . ?
C19 C24 F24 Al1 -3.0(2) . . . . ?
N3 Al1 F24 C24 118.62(14) . . . . ?
N2 Al1 F24 C24 3.02(14) . . . . ?
N1 Al1 F24 C24 -120.90(14) . . . . ?
F12 Al1 F24 C24 -61.1(3) . . . . ?



_diffrn_measured_fraction_theta_max 0.930

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.943

_refine_diff_density_max         0.274

_refine_diff_density_min         -0.308

_refine_diff_density_rms         0.051

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene / Pentane'
_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_den210
_database_code_depnum_ccdc_archive 'CCDC 1557076'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
'Department of ChemistryUniversity of AnywhereSometownSomewhere, UK'

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C72 Al2 F62 Li N6, C19 H15, 2(C7 H8)'

_chemical_formula_sum            'C105 H31 Al2 F62 Li N6'

_chemical_formula_weight         2615.26



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'
Li Li -0.0003 0.0001 '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                   14.4989(14)

_cell_length_b                   18.051(2)

_cell_length_c                   21.909(2)

_cell_angle_alpha                84.427(13)

_cell_angle_beta                 73.249(12)

_cell_angle_gamma                67.033(12)

_cell_volume                     5054.8(9)

_cell_formula_units_Z            2

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    8000

_cell_measurement_theta_min      2

_cell_measurement_theta_max      50.6



_exptl_crystal_description       prism

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.41

_exptl_crystal_size_mid          0.34

_exptl_crystal_size_min          0.28

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.718

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2580

_exptl_absorpt_coefficient_mu    0.198

_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_correction_T_min  0.932

_exptl_absorpt_correction_T_max  0.9551

_exptl_absorpt_process_details   
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_exptl_special_details           
;

Department of Chemistry

University of Anywhere

Sometown

Somewhere, UK

;



_diffrn_ambient_temperature      193(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  'STOE IPDS'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            45908

_diffrn_reflns_av_R_equivalents  0.0581

_diffrn_reflns_av_sigmaI/netI    0.1081

_diffrn_reflns_limit_h_min       -17

_diffrn_reflns_limit_h_max       17

_diffrn_reflns_limit_k_min       -21

_diffrn_reflns_limit_k_max       21

_diffrn_reflns_limit_l_min       -26

_diffrn_reflns_limit_l_max       26

_diffrn_reflns_theta_min         1.94

_diffrn_reflns_theta_max         25.00

_reflns_number_total             16752

_reflns_number_gt                7207

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       'STOE EXPOSE'
_computing_cell_refinement       'STOE CELL'
_computing_data_reduction        'STOE INTEGRATE'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'

_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'



_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 > 2σ(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)+(0.0788P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         16752

_refine_ls_number_parameters     1458

_refine_ls_number_restraints     11

_refine_ls_R_factor_all          0.1244

_refine_ls_R_factor_gt           0.0538

_refine_ls_wR_factor_ref         0.1483

_refine_ls_wR_factor_gt          0.1268

_refine_ls_goodness_of_fit_ref   0.793

_refine_ls_restrained_S_all      0.829

_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 0.3258(3) 0.0479(3) 0.37954(18) 0.0330(11) Uani 1 1 d . . .
C2 C 0.2868(4) 0.1219(3) 0.41005(19) 0.0385(12) Uani 1 1 d . . .
C3 C 0.1945(4) 0.1496(3) 0.4572(2) 0.0472(13) Uani 1 1 d . . .
C4 C 0.1383(4) 0.1024(4) 0.4767(2) 0.0522(15) Uani 1 1 d . . .
C5 C 0.1723(4) 0.0294(3) 0.4491(2) 0.0478(13) Uani 1 1 d . . .
C6 C 0.2645(4) 0.0031(3) 0.4008(2) 0.0392(12) Uani 1 1 d . . .
C7 C 0.4832(4) -0.0601(3) 0.33527(19) 0.0377(11) Uani 1 1 d . . .
C8 C 0.5252(4) -0.0864(3) 0.3864(2) 0.0456(13) Uani 1 1 d . . .
C9 C 0.5866(5) -0.1668(4) 0.3923(3) 0.0662(17) Uani 1 1 d . . .
C10 C 0.6065(5) -0.2207(4) 0.3466(4) 0.078(2) Uani 1 1 d . . .
C11 C 0.5656(5) -0.1982(4) 0.2959(3) 0.0698(18) Uani 1 1 d . . .
C12 C 0.5054(4) -0.1188(3) 0.2912(2) 0.0501(14) Uani 1 1 d . . .
C13 C 0.5589(3) 0.1396(3) 0.33526(18) 0.0324(10) Uani 1 1 d . . .
C14 C 0.5282(4) 0.2064(3) 0.37317(19) 0.0381(11) Uani 1 1 d . . .
C15 C 0.5576(4) 0.2009(3) 0.4290(2) 0.0462(13) Uani 1 1 d . . .
C16 C 0.6178(4) 0.1282(3) 0.4467(2) 0.0483(14) Uani 1 1 d . . .
C17 C 0.6513(4) 0.0618(3) 0.4105(2) 0.0461(13) Uani 1 1 d . . .
C18 C 0.6227(4) 0.0675(3) 0.3547(2) 0.0388(11) Uani 1 1 d . . .
C19 C 0.5583(4) 0.1980(3) 0.23383(18) 0.0324(10) Uani 1 1 d . . .
C20 C 0.6620(4) 0.1864(3) 0.2085(2) 0.0476(13) Uani 1 1 d . . .
C21 C 0.6954(5) 0.2359(4) 0.1625(2) 0.0631(16) Uani 1 1 d . . .
C22 C 0.6245(6) 0.2976(4) 0.1395(2) 0.0644(17) Uani 1 1 d . . .
C23 C 0.5229(5) 0.3113(3) 0.1621(2) 0.0571(15) Uani 1 1 d . . .
C24 C 0.4892(4) 0.2638(3) 0.2101(2) 0.0397(12) Uani 1 1 d . . .
C25 C 0.6114(4) 0.0435(3) 0.14734(19) 0.0368(11) Uani 1 1 d . . .
C26 C 0.6436(4) 0.0900(3) 0.0973(2) 0.0434(12) Uani 1 1 d . . .
C27 C 0.7454(5) 0.0713(4) 0.0651(2) 0.0569(15) Uani 1 1 d . . .
C28 C 0.8200(5) 0.0063(4) 0.0807(2) 0.0678(18) Uani 1 1 d . . .
C29 C 0.7928(4) -0.0429(4) 0.1295(2) 0.0602(16) Uani 1 1 d . . .
C30 C 0.6905(4) -0.0223(3) 0.16200(19) 0.0437(12) Uani 1 1 d . . .
C31 C 0.4484(3) 0.0598(3) 0.13669(18) 0.0332(11) Uani 1 1 d . . .
C32 C 0.4703(4) -0.0121(3) 0.10643(19) 0.0378(11) Uani 1 1 d . . .
C33 C 0.4206(4) -0.0165(3) 0.0625(2) 0.0464(13) Uani 1 1 d . . .
C34 C 0.3477(4) 0.0517(3) 0.0471(2) 0.0471(13) Uani 1 1 d . . .
C35 C 0.3225(4) 0.1236(3) 0.0752(2) 0.0448(13) Uani 1 1 d . . .
C36 C 0.3737(4) 0.1267(3) 0.11937(19) 0.0372(11) Uani 1 1 d . . .
C37 C 0.0388(4) 0.4498(3) 0.35449(19) 0.0379(11) Uani 1 1 d . . .
C38 C 0.0025(4) 0.5235(3) 0.3861(2) 0.0431(12) Uani 1 1 d . . .
C39 C 0.0489(5) 0.5382(3) 0.4276(2) 0.0515(14) Uani 1 1 d . . .
C40 C 0.1351(5) 0.4777(4) 0.4393(2) 0.0528(14) Uani 1 1 d . . .
C41 C 0.1735(4) 0.4045(3) 0.4099(2) 0.0484(13) Uani 1 1 d . . .
C42 C 0.1252(4) 0.3910(3) 0.3694(2) 0.0424(12) Uani 1 1 d . . .
C43 C -0.1185(4) 0.4503(3) 0.3434(2) 0.0432(12) Uani 1 1 d . . .
C44 C -0.1511(5) 0.4149(3) 0.4006(2) 0.0522(14) Uani 1 1 d . . .
C45 C -0.2550(5) 0.4296(4) 0.4301(2) 0.0666(17) Uani 1 1 d . . .
C46 C -0.3281(5) 0.4772(4) 0.4007(3) 0.0744(19) Uani 1 1 d . . .
C47 C -0.2997(5) 0.5114(4) 0.3442(3) 0.0648(16) Uani 1 1 d . . .
C48 C -0.1983(4) 0.4992(3) 0.3173(2) 0.0506(14) Uani 1 1 d . . .
C49 C -0.0645(4) 0.3048(3) 0.25938(19) 0.0367(11) Uani 1 1 d . . .
C50 C -0.1674(4) 0.3143(3) 0.2746(2) 0.0438(12) Uani 1 1 d . . .
C51 C -0.2119(4) 0.2762(3) 0.3242(2) 0.0518(14) Uani 1 1 d . . .
C52 C -0.1532(5) 0.2255(4) 0.3608(2) 0.0588(16) Uani 1 1 d . . .
C53 C -0.0507(5) 0.2136(3) 0.3475(2) 0.0518(14) Uani 1 1 d . . .
C54 C -0.0058(4) 0.2507(3) 0.2962(2) 0.0426(12) Uani 1 1 d . . .
C55 C -0.0338(4) 0.3367(3) 0.1501(2) 0.0437(13) Uani 1 1 d . . .
C56 C 0.0153(4) 0.2627(3) 0.1212(2) 0.0512(14) Uani 1 1 d . . .
C57 C 0.0046(5) 0.2462(4) 0.0638(3) 0.0700(18) Uani 1 1 d . . .
C58 C -0.0591(6) 0.3084(6) 0.0348(3) 0.081(2) Uani 1 1 d . . .
C59 C -0.1097(5) 0.3819(5) 0.0626(3) 0.0698(19) Uani 1 1 d . . .
C60 C -0.0975(4) 0.3959(4) 0.1197(2) 0.0509(14) Uani 1 1 d . . .
C61 C -0.0148(4) 0.5637(3) 0.15531(19) 0.0384(11) Uani 1 1 d . . .
C62 C -0.0479(4) 0.5765(3) 0.1005(2) 0.0405(12) Uani 1 1 d . . .
C63 C -0.1239(4) 0.6466(3) 0.0898(2) 0.0547(15) Uani 1 1 d . . .
C64 C -0.1719(5) 0.7067(3) 0.1345(3) 0.0604(16) Uani 1 1 d . . .
C65 C -0.1410(4) 0.6977(3) 0.1888(2) 0.0556(15) Uani 1 1 d . . .
C66 C -0.0626(4) 0.6271(3) 0.1981(2) 0.0452(13) Uani 1 1 d . . .
C67 C 0.1599(4) 0.4728(3) 0.11877(18) 0.0369(11) Uani 1 1 d . . .
C68 C 0.2135(4) 0.4006(3) 0.0858(2) 0.0408(12) Uani 1 1 d . . .
C69 C 0.3097(4) 0.3822(3) 0.0426(2) 0.0498(14) Uani 1 1 d . . .
C70 C 0.3542(4) 0.4388(4) 0.0284(2) 0.0531(14) Uani 1 1 d . . .
C71 C 0.3031(4) 0.5112(4) 0.0586(2) 0.0523(14) Uani 1 1 d . . .
C72 C 0.2081(4) 0.5282(3) 0.1033(2) 0.0448(13) Uani 1 1 d . . .
C100 C 0.1946(4) 0.7667(3) 0.2758(2) 0.0469(13) Uani 1 1 d . . .
C101 C 0.0842(2) 0.7852(2) 0.29158(15) 0.0489(13) Uani 1 1 d G . .
C102 C 0.0395(3) 0.74698(19) 0.34270(14) 0.0569(15) Uani 1 1 d G . .
H102 H 0.0821 0.7067 0.3650 0.068 Uiso 1 1 calc R . .
C103 C -0.0677(3) 0.7676(2) 0.36125(15) 0.0654(16) Uani 1 1 d G . .
H103 H -0.0983 0.7415 0.3962 0.078 Uiso 1 1 calc R . .
C104 C -0.1301(2) 0.8265(3) 0.32867(19) 0.080(2) Uani 1 1 d G . .
H104 H -0.2034 0.8406 0.3413 0.096 Uiso 1 1 calc R . .
C105 C -0.0853(3) 0.8647(2) 0.27754(18) 0.0746(18) Uani 1 1 d G . .
H105 H -0.1280 0.9049 0.2553 0.090 Uiso 1 1 calc R . .
C106 C 0.0218(3) 0.8441(2) 0.25900(14) 0.0586(15) Uani 1 1 d G . .
H106 H 0.0524 0.8702 0.2241 0.070 Uiso 1 1 calc R . .
C107 C 0.2550(3) 0.7660(2) 0.20946(11) 0.0504(14) Uani 1 1 d G . .
C108 C 0.2217(3) 0.7495(2) 0.16073(16) 0.0625(17) Uani 1 1 d G . .
H108 H 0.1594 0.7395 0.1705 0.075 Uiso 1 1 calc R . .
C109 C 0.2795(4) 0.7476(2) 0.09769(13) 0.080(2) Uani 1 1 d G . .
H109 H 0.2568 0.7364 0.0644 0.096 Uiso 1 1 calc R . .
C110 C 0.3707(3) 0.7622(3) 0.08336(12) 0.089(2) Uani 1 1 d G . .
H110 H 0.4103 0.7610 0.0403 0.107 Uiso 1 1 calc R . .
C111 C 0.4040(3) 0.7787(2) 0.13208(19) 0.082(2) Uani 1 1 d G . .
H111 H 0.4663 0.7887 0.1223 0.099 Uiso 1 1 calc R . .
C112 C 0.3461(3) 0.7806(2) 0.19513(15) 0.0647(16) Uani 1 1 d G . .
H112 H 0.3689 0.7919 0.2284 0.078 Uiso 1 1 calc R . .
C113 C 0.2442(2) 0.7508(2) 0.32666(12) 0.0455(13) Uani 1 1 d G . .
C114 C 0.3457(2) 0.6957(2) 0.31908(13) 0.0586(15) Uani 1 1 d G . .
H114 H 0.3834 0.6662 0.2801 0.070 Uiso 1 1 calc R . .
C115 C 0.3921(2) 0.6837(2) 0.36850(18) 0.0736(18) Uani 1 1 d G . .
H115 H 0.4615 0.6460 0.3633 0.088 Uiso 1 1 calc R . .
C116 C 0.3370(3) 0.7268(2) 0.42550(15) 0.0677(17) Uani 1 1 d G . .
H116 H 0.3687 0.7186 0.4593 0.081 Uiso 1 1 calc R . .
C117 C 0.2355(3) 0.7819(2) 0.43308(11) 0.0594(15) Uani 1 1 d G . .
H117 H 0.1979 0.8114 0.4720 0.071 Uiso 1 1 calc R . .
C118 C 0.1891(2) 0.79397(19) 0.38367(14) 0.0497(13) Uani 1 1 d G . .
H118 H 0.1197 0.8317 0.3888 0.060 Uiso 1 1 calc R . .
C201 C 0.4962(4) 0.5135(3) 0.2076(2) 0.1134(11) Uani 1 1 d G . .
C202 C 0.4943(4) 0.4714(3) 0.2642(3) 0.1134(11) Uani 1 1 d G . .
H202 H 0.5567 0.4447 0.2767 0.136 Uiso 1 1 calc R . .
C203 C 0.4010(5) 0.4683(3) 0.3026(2) 0.1134(11) Uani 1 1 d G . .
H203 H 0.3997 0.4395 0.3413 0.136 Uiso 1 1 calc R . .
C204 C 0.3097(4) 0.5074(3) 0.2844(2) 0.1134(11) Uani 1 1 d G . .
H204 H 0.2460 0.5053 0.3106 0.136 Uiso 1 1 calc R . .
C205 C 0.3116(4) 0.5495(3) 0.2277(3) 0.1134(11) Uani 1 1 d G . .
H205 H 0.2492 0.5762 0.2153 0.136 Uiso 1 1 calc R . .
C206 C 0.4049(5) 0.5526(3) 0.1893(2) 0.1134(11) Uani 1 1 d G . .
H206 H 0.4062 0.5814 0.1506 0.136 Uiso 1 1 calc R . .
C207 C 0.5875(7) 0.5255(5) 0.1691(4) 0.1134(11) Uani 1 1 d . . .
H20A H 0.5955 0.5167 0.1241 0.170 Uiso 1 1 calc R . .
H20B H 0.6488 0.4873 0.1813 0.170 Uiso 1 1 calc R . .
H20C H 0.5805 0.5806 0.1755 0.170 Uiso 1 1 calc R . .
Al1 Al 0.44478(10) 0.09347(8) 0.26528(5) 0.0282(3) Uani 1 1 d . . .
Al2 Al 0.04742(11) 0.41159(8) 0.22589(6) 0.0343(3) Uani 1 1 d . . .
F2 F 0.3412(2) 0.17013(17) 0.39329(12) 0.0550(8) Uani 1 1 d . . .
F3 F 0.1604(3) 0.2242(2) 0.48309(13) 0.0758(10) Uani 1 1 d . . .
F4 F 0.0472(2) 0.1291(2) 0.52275(13) 0.0792(11) Uani 1 1 d . . .
F5 F 0.1177(3) -0.0178(2) 0.46795(15) 0.0783(10) Uani 1 1 d . . .
F6 F 0.2926(2) -0.06898(17) 0.37335(13) 0.0550(8) Uani 1 1 d . . .
F8 F 0.5063(2) -0.03440(18) 0.43174(12) 0.0557(8) Uani 1 1 d . . .
F9 F 0.6266(3) -0.1889(2) 0.44256(18) 0.0958(13) Uani 1 1 d . . .
F10 F 0.6680(3) -0.2992(2) 0.3521(2) 0.1249(18) Uani 1 1 d . . .
F11 F 0.5833(4) -0.2526(2) 0.25148(18) 0.1087(15) Uani 1 1 d . . .
F12 F 0.4585(3) -0.09811(18) 0.24293(13) 0.0663(9) Uani 1 1 d . . .
F14 F 0.4677(2) 0.27905(16) 0.35648(11) 0.0498(7) Uani 1 1 d . . .
F15 F 0.5260(3) 0.26737(19) 0.46445(12) 0.0663(9) Uani 1 1 d . . .
F16 F 0.6474(3) 0.1234(2) 0.50111(12) 0.0719(10) Uani 1 1 d . . .
F17 F 0.7128(3) -0.01080(19) 0.42752(14) 0.0697(9) Uani 1 1 d . . .
F18 F 0.6590(2) 0.00046(16) 0.31827(12) 0.0495(7) Uani 1 1 d . . .
F20 F 0.7345(2) 0.12325(19) 0.22706(14) 0.0635(9) Uani 1 1 d . . .
F21 F 0.7969(3) 0.2204(3) 0.13976(18) 0.1004(13) Uani 1 1 d . . .
F22 F 0.6579(4) 0.3432(2) 0.09247(16) 0.1074(15) Uani 1 1 d . . .
F23 F 0.4500(3) 0.3722(2) 0.14045(16) 0.0861(12) Uani 1 1 d . . .
F24 F 0.3863(2) 0.28360(16) 0.23466(13) 0.0537(8) Uani 1 1 d . . .
F26 F 0.5712(2) 0.15577(17) 0.08008(11) 0.0527(8) Uani 1 1 d . . .
F27 F 0.7721(3) 0.1189(2) 0.01713(14) 0.0851(11) Uani 1 1 d . . .
F28 F 0.9215(3) -0.0140(3) 0.04894(15) 0.1011(14) Uani 1 1 d . . .
F29 F 0.8668(2) -0.1090(2) 0.14420(15) 0.0874(12) Uani 1 1 d . . .
F30 F 0.6659(2) -0.07150(17) 0.20926(12) 0.0552(8) Uani 1 1 d . . .
F32 F 0.5454(2) -0.08011(16) 0.11805(11) 0.0504(7) Uani 1 1 d . . .
F33 F 0.4459(3) -0.08741(18) 0.03420(12) 0.0629(9) Uani 1 1 d . . .
F34 F 0.3006(3) 0.0476(2) 0.00331(12) 0.0653(9) Uani 1 1 d . . .
F35 F 0.2561(2) 0.19069(19) 0.05710(12) 0.0614(9) Uani 1 1 d . . .
F36 F 0.3492(2) 0.20042(15) 0.14332(11) 0.0483(7) Uani 1 1 d . . .
F38 F -0.0841(2) 0.58354(17) 0.37721(12) 0.0561(8) Uani 1 1 d . . .
F39 F 0.0101(3) 0.61014(18) 0.45672(13) 0.0687(9) Uani 1 1 d . . .
F40 F 0.1819(3) 0.4914(2) 0.47973(14) 0.0757(10) Uani 1 1 d . . .
F41 F 0.2551(3) 0.3454(2) 0.42323(14) 0.0709(10) Uani 1 1 d . . .
F42 F 0.1626(2) 0.31502(16) 0.34582(12) 0.0549(8) Uani 1 1 d . . .
F44 F -0.0777(3) 0.36382(19) 0.42813(12) 0.0658(9) Uani 1 1 d . . .
F45 F -0.2795(3) 0.3924(3) 0.48465(16) 0.1091(15) Uani 1 1 d . . .
F46 F -0.4297(3) 0.4889(3) 0.4287(2) 0.1169(15) Uani 1 1 d . . .
F47 F -0.3732(3) 0.5587(2) 0.31563(19) 0.0946(12) Uani 1 1 d . . .
F48 F -0.1742(2) 0.53586(18) 0.26232(13) 0.0623(8) Uani 1 1 d . . .
F50 F -0.2306(2) 0.36651(18) 0.24161(13) 0.0589(8) Uani 1 1 d . . .
F51 F -0.3132(3) 0.2887(2) 0.33740(15) 0.0788(10) Uani 1 1 d . . .
F52 F -0.1957(3) 0.1884(2) 0.41136(13) 0.0839(11) Uani 1 1 d . . .
F53 F 0.0095(3) 0.1634(2) 0.38324(14) 0.0764(10) Uani 1 1 d . . .
F54 F 0.0974(2) 0.23260(17) 0.28195(13) 0.0537(8) Uani 1 1 d . . .
F56 F 0.0772(3) 0.20152(19) 0.14954(13) 0.0667(9) Uani 1 1 d . . .
F57 F 0.0543(4) 0.1726(3) 0.03706(16) 0.1072(15) Uani 1 1 d . . .
F58 F -0.0714(4) 0.2931(3) -0.02124(15) 0.1248(18) Uani 1 1 d . . .
F59 F -0.1737(3) 0.4426(3) 0.03511(17) 0.1077(15) Uani 1 1 d . . .
F60 F -0.1523(3) 0.4696(2) 0.14709(14) 0.0670(9) Uani 1 1 d . . .
F62 F -0.0040(2) 0.51738(18) 0.05606(11) 0.0564(8) Uani 1 1 d . . .
F63 F -0.1546(3) 0.6546(2) 0.03603(14) 0.0843(11) Uani 1 1 d . . .
F64 F -0.2485(3) 0.7758(2) 0.12485(17) 0.0899(12) Uani 1 1 d . . .
F65 F -0.1880(3) 0.75692(19) 0.23352(15) 0.0795(10) Uani 1 1 d . . .
F66 F -0.0316(3) 0.62158(17) 0.25177(12) 0.0622(9) Uani 1 1 d . . .
F68 F 0.1699(2) 0.34517(17) 0.09679(12) 0.0538(8) Uani 1 1 d . . .
F69 F 0.3592(2) 0.3092(2) 0.01260(14) 0.0727(10) Uani 1 1 d . . .
F70 F 0.4475(2) 0.4204(2) -0.01383(14) 0.0803(11) Uani 1 1 d . . .
F71 F 0.3453(3) 0.5677(2) 0.04494(15) 0.0765(10) Uani 1 1 d . . .
F72 F 0.1613(2) 0.60147(18) 0.13217(13) 0.0603(8) Uani 1 1 d . . .
F101 F 0.31912(19) 0.15601(15) 0.26824(10) 0.0403(6) Uani 1 1 d . . .
F201 F 0.1750(2) 0.35532(16) 0.22233(11) 0.0478(7) Uani 1 1 d . . .
N1 N 0.4199(3) 0.0226(2) 0.32956(14) 0.0292(8) Uani 1 1 d . . .
N2 N 0.5263(3) 0.1449(2) 0.27869(14) 0.0298(8) Uani 1 1 d . . .
N3 N 0.5041(3) 0.0632(2) 0.17982(14) 0.0316(9) Uani 1 1 d . . .
N4 N -0.0125(3) 0.4362(2) 0.31269(16) 0.0383(9) Uani 1 1 d . . .
N5 N -0.0215(3) 0.3504(2) 0.21049(15) 0.0362(9) Uani 1 1 d . . .
N6 N 0.0624(3) 0.4890(2) 0.16548(15) 0.0366(9) Uani 1 1 d . . .
Li1 Li 0.2478(8) 0.2564(5) 0.2472(5) 0.065(3) Uani 1 1 d . . .
C301 C 0.0157(7) 1.0188(4) 0.3076(4) 0.207(3) Uani 1 1 d GD . .
H301 H -0.0132 1.0206 0.3525 0.248 Uiso 0.575(13) 1 calc PR A 1
C307 C 0.1383(12) 1.0034(8) 0.1052(5) 0.207(3) Uani 0.575(13) 1 d PD A 1
H30A H 0.1471 1.0525 0.0862 0.310 Uiso 0.575(13) 1 calc PR A 1
H30B H 0.0874 0.9935 0.0894 0.310 Uiso 0.575(13) 1 calc PR A 1
H30C H 0.2052 0.9578 0.0936 0.310 Uiso 0.575(13) 1 calc PR A 1
C302 C 0.1231(7) 0.9898(4) 0.2819(5) 0.207(3) Uani 1 1 d GD A .
H302 H 0.1676 0.9718 0.3093 0.248 Uiso 1 1 calc R . .
C303 C 0.1655(5) 0.9872(4) 0.2162(5) 0.207(3) Uani 1 1 d GD A .
H303 H 0.2389 0.9674 0.1987 0.248 Uiso 1 1 calc R . .
C304 C 0.1004(7) 1.0135(4) 0.1762(4) 0.207(3) Uani 1 1 d GD A .
H304 H 0.1293 1.0117 0.1313 0.248 Uiso 0.425(13) 1 calc PR A 2
C308 C -0.0356(13) 1.0176(10) 0.3776(6) 0.207(3) Uani 0.425(13) 1 d PD A 2
H30D H -0.0778 1.0729 0.3936 0.310 Uiso 0.425(13) 1 calc PR A 2
H30E H 0.0179 0.9924 0.4004 0.310 Uiso 0.425(13) 1 calc PR A 2
H30F H -0.0803 0.9868 0.3845 0.310 Uiso 0.425(13) 1 calc PR A 2
C305 C -0.0070(7) 1.0424(4) 0.2019(5) 0.207(3) Uani 1 1 d GD A .
H305 H -0.0515 1.0604 0.1745 0.248 Uiso 1 1 calc R . .
C306 C -0.0494(5) 1.0451(4) 0.2676(5) 0.207(3) Uani 1 1 d GD A .
H306 H -0.1228 1.0649 0.2851 0.248 Uiso 1 1 calc R . .






_geom_special_details            
;

 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell s.u.'s are taken

 into account individually in the estimation of s.u.'s in distances, angles

 and torsion angles; correlations between s.u.'s in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell s.u.'s is used for estimating s.u.'s 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 C6 1.383(6) . ?
C1 C2 1.384(6) . ?
C1 N1 1.421(5) . ?
C2 F2 1.349(5) . ?
C2 C3 1.374(6) . ?
C3 F3 1.358(6) . ?
C3 C4 1.358(8) . ?
C4 C5 1.349(7) . ?
C4 F4 1.351(5) . ?
C5 F5 1.340(6) . ?
C5 C6 1.386(6) . ?
C6 F6 1.348(5) . ?
C7 C8 1.383(6) . ?
C7 C12 1.384(7) . ?
C7 N1 1.431(5) . ?
C8 F8 1.330(6) . ?
C8 C9 1.391(7) . ?
C9 F9 1.346(7) . ?
C9 C10 1.355(9) . ?
C10 C11 1.362(9) . ?
C10 F10 1.364(6) . ?
C11 F11 1.349(7) . ?
C11 C12 1.368(8) . ?
C12 F12 1.364(6) . ?
C13 C14 1.380(6) . ?
C13 C18 1.382(6) . ?
C13 N2 1.431(5) . ?
C14 F14 1.348(5) . ?
C14 C15 1.391(6) . ?
C15 F15 1.341(5) . ?
C15 C16 1.356(7) . ?
C16 C17 1.345(7) . ?
C16 F16 1.363(5) . ?
C17 F17 1.355(5) . ?
C17 C18 1.382(6) . ?
C18 F18 1.352(5) . ?
C19 C20 1.382(7) . ?
C19 C24 1.392(6) . ?
C19 N2 1.414(5) . ?
C20 F20 1.338(6) . ?
C20 C21 1.388(7) . ?
C21 F21 1.332(7) . ?
C21 C22 1.360(8) . ?
C22 C23 1.339(8) . ?
C22 F22 1.354(6) . ?
C23 F23 1.354(6) . ?
C23 C24 1.391(7) . ?
C24 F24 1.342(5) . ?
C25 C30 1.381(6) . ?
C25 C26 1.399(6) . ?
C25 N3 1.426(6) . ?
C26 F26 1.350(6) . ?
C26 C27 1.358(7) . ?
C27 C28 1.345(8) . ?
C27 F27 1.358(6) . ?
C28 F28 1.350(6) . ?
C28 C29 1.391(8) . ?
C29 F29 1.344(6) . ?
C29 C30 1.362(7) . ?
C30 F30 1.358(5) . ?
C31 C36 1.380(6) . ?
C31 C32 1.397(6) . ?
C31 N3 1.427(5) . ?
C32 F32 1.347(5) . ?
C32 C33 1.383(7) . ?
C33 F33 1.347(5) . ?
C33 C34 1.362(7) . ?
C34 F34 1.351(5) . ?
C34 C35 1.360(7) . ?
C35 F35 1.330(5) . ?
C35 C36 1.396(6) . ?
C36 F36 1.353(5) . ?
C37 C42 1.390(6) . ?
C37 C38 1.396(7) . ?
C37 N4 1.425(6) . ?
C38 F38 1.351(5) . ?
C38 C39 1.374(7) . ?
C39 F39 1.339(5) . ?
C39 C40 1.373(7) . ?
C40 F40 1.352(6) . ?
C40 C41 1.363(7) . ?
C41 F41 1.333(5) . ?
C41 C42 1.367(7) . ?
C42 F42 1.355(5) . ?
C43 C48 1.390(7) . ?
C43 C44 1.393(6) . ?
C43 N4 1.419(6) . ?
C44 F44 1.358(6) . ?
C44 C45 1.384(8) . ?
C45 F45 1.339(6) . ?
C45 C46 1.361(9) . ?
C46 C47 1.356(8) . ?
C46 F46 1.360(7) . ?
C47 F47 1.351(6) . ?
C47 C48 1.353(8) . ?
C48 F48 1.339(5) . ?
C49 C50 1.376(7) . ?
C49 C54 1.386(6) . ?
C49 N5 1.435(6) . ?
C50 F50 1.351(5) . ?
C50 C51 1.367(7) . ?
C51 F51 1.342(6) . ?
C51 C52 1.359(7) . ?
C52 F52 1.357(6) . ?
C52 C53 1.361(8) . ?
C53 F53 1.354(5) . ?
C53 C54 1.382(7) . ?
C54 F54 1.347(5) . ?
C55 C56 1.361(7) . ?
C55 C60 1.372(7) . ?
C55 N5 1.442(5) . ?
C56 F56 1.351(6) . ?
C56 C57 1.383(7) . ?
C57 F57 1.337(7) . ?
C57 C58 1.383(10) . ?
C58 C59 1.346(9) . ?
C58 F58 1.358(6) . ?
C59 F59 1.351(7) . ?
C59 C60 1.373(8) . ?
C60 F60 1.347(6) . ?
C61 C66 1.372(6) . ?
C61 C62 1.385(6) . ?
C61 N6 1.424(6) . ?
C62 F62 1.343(5) . ?
C62 C63 1.369(7) . ?
C63 F63 1.351(5) . ?
C63 C64 1.357(7) . ?
C64 F64 1.356(6) . ?
C64 C65 1.360(7) . ?
C65 F65 1.349(6) . ?
C65 C66 1.382(7) . ?
C66 F66 1.358(5) . ?
C67 C68 1.376(6) . ?
C67 C72 1.394(7) . ?
C67 N6 1.426(6) . ?
C68 F68 1.348(5) . ?
C68 C69 1.374(7) . ?
C69 F69 1.358(6) . ?
C69 C70 1.377(8) . ?
C70 F70 1.335(6) . ?
C70 C71 1.351(8) . ?
C71 F71 1.351(6) . ?
C71 C72 1.378(7) . ?
C72 F72 1.351(6) . ?
C100 C101 1.442(6) . ?
C100 C113 1.443(5) . ?
C100 C107 1.463(5) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 C117 1.3900 . ?
C116 H116 0.9500 . ?
C117 C118 1.3900 . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C207 1.433(9) . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 H20A 0.9800 . ?
C207 H20B 0.9800 . ?
C207 H20C 0.9800 . ?
Al1 F101 1.714(3) . ?
Al1 N3 1.857(3) . ?
Al1 N2 1.859(4) . ?
Al1 N1 1.862(3) . ?
Al2 F201 1.710(3) . ?
Al2 N5 1.859(4) . ?
Al2 N6 1.861(4) . ?
Al2 N4 1.865(4) . ?
Al2 Li1 3.269(9) . ?
F24 Li1 2.185(12) . ?
F36 Li1 2.392(10) . ?
F42 Li1 2.280(10) . ?
F54 Li1 2.287(12) . ?
F101 Li1 1.793(9) . ?
F201 Li1 1.809(9) . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 C308 1.502(8) . ?
C301 H301 0.9500 . ?
C307 C304 1.495(8) . ?
C307 H30A 0.9800 . ?
C307 H30B 0.9800 . ?
C307 H30C 0.9800 . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 H303 0.9500 . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C308 H30D 0.9800 . ?
C308 H30E 0.9800 . ?
C308 H30F 0.9800 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag








































































































































































































































































































































































































C6 C1 C2 114.4(4) . . ?
C6 C1 N1 123.9(4) . . ?
C2 C1 N1 121.7(4) . . ?
F2 C2 C3 117.4(4) . . ?
F2 C2 C1 119.2(4) . . ?
C3 C2 C1 123.4(5) . . ?
F3 C3 C4 121.0(5) . . ?
F3 C3 C2 119.5(5) . . ?
C4 C3 C2 119.5(5) . . ?
C5 C4 F4 119.9(6) . . ?
C5 C4 C3 120.0(5) . . ?
F4 C4 C3 120.1(5) . . ?
F5 C5 C4 120.6(5) . . ?
F5 C5 C6 119.7(5) . . ?
C4 C5 C6 119.7(5) . . ?
F6 C6 C1 120.0(4) . . ?
F6 C6 C5 117.1(5) . . ?
C1 C6 C5 122.9(5) . . ?
C8 C7 C12 115.6(4) . . ?
C8 C7 N1 121.5(4) . . ?
C12 C7 N1 122.8(4) . . ?
F8 C8 C7 119.8(4) . . ?
F8 C8 C9 118.4(5) . . ?
C7 C8 C9 121.8(5) . . ?
F9 C9 C10 121.6(6) . . ?
F9 C9 C8 119.3(6) . . ?
C10 C9 C8 119.2(6) . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 F10 118.9(7) . . ?
C11 C10 F10 119.7(7) . . ?
F11 C11 C10 121.1(6) . . ?
F11 C11 C12 120.7(6) . . ?
C10 C11 C12 118.2(6) . . ?
F12 C12 C11 117.6(5) . . ?
F12 C12 C7 118.5(4) . . ?
C11 C12 C7 123.7(5) . . ?
C14 C13 C18 116.6(4) . . ?
C14 C13 N2 121.6(4) . . ?
C18 C13 N2 121.8(4) . . ?
F14 C14 C13 119.9(4) . . ?
F14 C14 C15 118.4(4) . . ?
C13 C14 C15 121.6(4) . . ?
F15 C15 C16 121.2(4) . . ?
F15 C15 C14 119.7(5) . . ?
C16 C15 C14 119.2(5) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 F16 119.9(5) . . ?
C15 C16 F16 118.9(5) . . ?
C16 C17 F17 121.3(4) . . ?
C16 C17 C18 119.5(4) . . ?
F17 C17 C18 119.1(5) . . ?
F18 C18 C17 118.6(4) . . ?
F18 C18 C13 119.5(4) . . ?
C17 C18 C13 121.9(4) . . ?
C20 C19 C24 114.8(4) . . ?
C20 C19 N2 122.0(4) . . ?
C24 C19 N2 123.2(4) . . ?
F20 C20 C19 119.1(4) . . ?
F20 C20 C21 117.9(5) . . ?
C19 C20 C21 122.9(5) . . ?
F21 C21 C22 120.8(5) . . ?
F21 C21 C20 119.6(6) . . ?
C22 C21 C20 119.6(6) . . ?
C23 C22 F22 120.7(6) . . ?
C23 C22 C21 120.0(5) . . ?
F22 C22 C21 119.3(6) . . ?
C22 C23 F23 121.7(5) . . ?
C22 C23 C24 120.3(5) . . ?
F23 C23 C24 118.0(6) . . ?
F24 C24 C23 118.2(5) . . ?
F24 C24 C19 119.6(4) . . ?
C23 C24 C19 122.2(5) . . ?
C30 C25 C26 115.1(4) . . ?
C30 C25 N3 123.2(4) . . ?
C26 C25 N3 121.7(4) . . ?
F26 C26 C27 118.7(4) . . ?
F26 C26 C25 119.0(4) . . ?
C27 C26 C25 122.4(5) . . ?
C28 C27 F27 119.6(5) . . ?
C28 C27 C26 120.6(5) . . ?
F27 C27 C26 119.8(5) . . ?
C27 C28 F28 121.7(6) . . ?
C27 C28 C29 119.7(5) . . ?
F28 C28 C29 118.6(6) . . ?
F29 C29 C30 121.1(5) . . ?
F29 C29 C28 120.0(5) . . ?
C30 C29 C28 118.8(5) . . ?
F30 C30 C29 117.7(4) . . ?
F30 C30 C25 119.0(4) . . ?
C29 C30 C25 123.3(5) . . ?
C36 C31 C32 115.1(4) . . ?
C36 C31 N3 123.3(4) . . ?
C32 C31 N3 121.5(4) . . ?
F32 C32 C33 117.6(4) . . ?
F32 C32 C31 119.6(4) . . ?
C33 C32 C31 122.7(5) . . ?
F33 C33 C34 120.5(4) . . ?
F33 C33 C32 120.1(5) . . ?
C34 C33 C32 119.4(4) . . ?
F34 C34 C35 119.9(5) . . ?
F34 C34 C33 119.4(5) . . ?
C35 C34 C33 120.7(4) . . ?
F35 C35 C34 120.4(4) . . ?
F35 C35 C36 120.4(4) . . ?
C34 C35 C36 119.0(5) . . ?
F36 C36 C31 120.6(4) . . ?
F36 C36 C35 116.4(4) . . ?
C31 C36 C35 123.0(4) . . ?
C42 C37 C38 114.6(4) . . ?
C42 C37 N4 123.6(4) . . ?
C38 C37 N4 121.8(4) . . ?
F38 C38 C39 117.5(4) . . ?
F38 C38 C37 119.2(4) . . ?
C39 C38 C37 123.3(5) . . ?
F39 C39 C40 120.4(5) . . ?
F39 C39 C38 120.6(5) . . ?
C40 C39 C38 119.0(5) . . ?
F40 C40 C41 120.3(5) . . ?
F40 C40 C39 119.6(5) . . ?
C41 C40 C39 120.1(5) . . ?
F41 C41 C40 119.5(5) . . ?
F41 C41 C42 120.6(5) . . ?
C40 C41 C42 119.9(5) . . ?
F42 C42 C41 116.7(4) . . ?
F42 C42 C37 120.1(4) . . ?
C41 C42 C37 123.1(5) . . ?
C48 C43 C44 114.6(5) . . ?
C48 C43 N4 122.1(4) . . ?
C44 C43 N4 123.3(5) . . ?
F44 C44 C45 119.0(5) . . ?
F44 C44 C43 118.4(5) . . ?
C45 C44 C43 122.6(5) . . ?
F45 C45 C46 122.1(6) . . ?
F45 C45 C44 118.7(6) . . ?
C46 C45 C44 119.0(5) . . ?
C47 C46 F46 120.9(6) . . ?
C47 C46 C45 120.4(6) . . ?
F46 C46 C45 118.7(6) . . ?
F47 C47 C48 120.4(5) . . ?
F47 C47 C46 119.7(6) . . ?
C48 C47 C46 119.9(6) . . ?
F48 C48 C47 117.8(5) . . ?
F48 C48 C43 118.7(4) . . ?
C47 C48 C43 123.5(5) . . ?
C50 C49 C54 115.6(4) . . ?
C50 C49 N5 122.3(4) . . ?
C54 C49 N5 122.0(4) . . ?
F50 C50 C51 117.1(5) . . ?
F50 C50 C49 119.6(4) . . ?
C51 C50 C49 123.2(5) . . ?
F51 C51 C52 119.7(5) . . ?
F51 C51 C50 120.6(5) . . ?
C52 C51 C50 119.7(5) . . ?
F52 C52 C51 121.0(6) . . ?
F52 C52 C53 119.5(5) . . ?
C51 C52 C53 119.5(5) . . ?
F53 C53 C52 120.6(5) . . ?
F53 C53 C54 119.0(5) . . ?
C52 C53 C54 120.4(5) . . ?
F54 C54 C53 118.4(4) . . ?
F54 C54 C49 120.2(4) . . ?
C53 C54 C49 121.4(5) . . ?
C56 C55 C60 116.5(5) . . ?
C56 C55 N5 121.1(4) . . ?
C60 C55 N5 122.4(5) . . ?
F56 C56 C55 119.3(4) . . ?
F56 C56 C57 117.5(5) . . ?
C55 C56 C57 123.3(6) . . ?
F57 C57 C58 120.8(6) . . ?
F57 C57 C56 121.4(6) . . ?
C58 C57 C56 117.8(6) . . ?
C59 C58 F58 121.1(7) . . ?
C59 C58 C57 120.2(5) . . ?
F58 C58 C57 118.6(8) . . ?
C58 C59 F59 120.6(6) . . ?
C58 C59 C60 120.2(6) . . ?
F59 C59 C60 119.2(7) . . ?
F60 C60 C55 119.7(4) . . ?
F60 C60 C59 118.4(5) . . ?
C55 C60 C59 121.9(6) . . ?
C66 C61 C62 115.1(4) . . ?
C66 C61 N6 123.8(4) . . ?
C62 C61 N6 121.1(4) . . ?
F62 C62 C63 118.6(4) . . ?
F62 C62 C61 118.6(4) . . ?
C63 C62 C61 122.8(4) . . ?
F63 C63 C64 120.0(5) . . ?
F63 C63 C62 119.9(5) . . ?
C64 C63 C62 120.1(5) . . ?
F64 C64 C63 120.5(5) . . ?
F64 C64 C65 120.1(5) . . ?
C63 C64 C65 119.5(5) . . ?
F65 C65 C64 120.0(5) . . ?
F65 C65 C66 120.4(5) . . ?
C64 C65 C66 119.6(5) . . ?
F66 C66 C61 119.3(4) . . ?
F66 C66 C65 117.8(4) . . ?
C61 C66 C65 122.9(4) . . ?
C68 C67 C72 115.1(4) . . ?
C68 C67 N6 122.0(5) . . ?
C72 C67 N6 122.9(4) . . ?
F68 C68 C69 118.6(5) . . ?
F68 C68 C67 118.4(4) . . ?
C69 C68 C67 123.0(5) . . ?
F69 C69 C68 120.0(5) . . ?
F69 C69 C70 120.1(5) . . ?
C68 C69 C70 119.9(5) . . ?
F70 C70 C71 121.7(6) . . ?
F70 C70 C69 119.4(5) . . ?
C71 C70 C69 118.9(5) . . ?
F71 C71 C70 119.7(5) . . ?
F71 C71 C72 119.6(5) . . ?
C70 C71 C72 120.7(5) . . ?
F72 C72 C71 117.7(5) . . ?
F72 C72 C67 120.0(4) . . ?
C71 C72 C67 122.3(5) . . ?
C101 C100 C113 118.9(4) . . ?
C101 C100 C107 120.6(4) . . ?
C113 C100 C107 120.4(4) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C100 119.1(3) . . ?
C106 C101 C100 120.8(3) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 C100 119.8(3) . . ?
C112 C107 C100 120.2(3) . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C110 C111 C112 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?
C114 C113 C118 120.0 . . ?
C114 C113 C100 121.6(3) . . ?
C118 C113 C100 118.4(3) . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C118 C117 C116 120.0 . . ?
C118 C117 H117 120.0 . . ?
C116 C117 H117 120.0 . . ?
C117 C118 C113 120.0 . . ?
C117 C118 H118 120.0 . . ?
C113 C118 H118 120.0 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C207 122.6(5) . . ?
C206 C201 C207 117.1(5) . . ?
C201 C202 C203 120.0 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C202 C203 C204 120.0 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 H203 120.0 . . ?
C205 C204 C203 120.0 . . ?
C205 C204 H204 120.0 . . ?
C203 C204 H204 120.0 . . ?
C204 C205 C206 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C206 H206 120.0 . . ?
C201 C207 H20A 109.5 . . ?
C201 C207 H20B 109.5 . . ?
H20A C207 H20B 109.5 . . ?
C201 C207 H20C 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
F101 Al1 N3 103.57(14) . . ?
F101 Al1 N2 114.48(15) . . ?
N3 Al1 N2 102.24(16) . . ?
F101 Al1 N1 99.83(15) . . ?
N3 Al1 N1 123.30(16) . . ?
N2 Al1 N1 113.51(15) . . ?
F201 Al2 N5 112.48(16) . . ?
F201 Al2 N6 100.55(16) . . ?
N5 Al2 N6 115.61(17) . . ?
F201 Al2 N4 102.66(15) . . ?
N5 Al2 N4 102.41(17) . . ?
N6 Al2 N4 122.56(17) . . ?
F201 Al2 Li1 22.4(2) . . ?
N5 Al2 Li1 94.7(2) . . ?
N6 Al2 Li1 121.9(2) . . ?
N4 Al2 Li1 94.2(2) . . ?
C24 F24 Li1 149.6(4) . . ?
C36 F36 Li1 129.2(4) . . ?
C42 F42 Li1 134.6(4) . . ?
C54 F54 Li1 156.3(3) . . ?
Al1 F101 Li1 139.5(4) . . ?
Al2 F201 Li1 136.5(4) . . ?
C1 N1 C7 111.7(3) . . ?
C1 N1 Al1 120.1(3) . . ?
C7 N1 Al1 128.2(3) . . ?
C19 N2 C13 112.5(4) . . ?
C19 N2 Al1 122.2(3) . . ?
C13 N2 Al1 125.2(3) . . ?
C25 N3 C31 110.4(3) . . ?
C25 N3 Al1 124.5(3) . . ?
C31 N3 Al1 125.1(3) . . ?
C43 N4 C37 112.1(3) . . ?
C43 N4 Al2 123.0(3) . . ?
C37 N4 Al2 124.7(3) . . ?
C49 N5 C55 110.4(4) . . ?
C49 N5 Al2 122.3(3) . . ?
C55 N5 Al2 127.2(3) . . ?
C61 N6 C67 112.2(3) . . ?
C61 N6 Al2 128.5(3) . . ?
C67 N6 Al2 119.2(3) . . ?
F101 Li1 F201 176.8(6) . . ?
F101 Li1 F24 88.7(4) . . ?
F201 Li1 F24 93.0(5) . . ?
F101 Li1 F42 100.6(4) . . ?
F201 Li1 F42 82.0(4) . . ?
F24 Li1 F42 96.3(4) . . ?
F101 Li1 F54 89.6(4) . . ?
F201 Li1 F54 89.4(4) . . ?
F24 Li1 F54 168.3(5) . . ?
F42 Li1 F54 72.7(3) . . ?
F101 Li1 F36 80.2(4) . . ?
F201 Li1 F36 97.4(4) . . ?
F24 Li1 F36 78.4(4) . . ?
F42 Li1 F36 174.5(6) . . ?
F54 Li1 F36 112.8(4) . . ?
F101 Li1 Al2 157.8(6) . . ?
F201 Li1 Al2 21.1(2) . . ?
F24 Li1 Al2 113.4(4) . . ?
F42 Li1 Al2 75.3(3) . . ?
F54 Li1 Al2 68.3(2) . . ?
F36 Li1 Al2 106.0(3) . . ?
C302 C301 C306 120.0 . . ?
C302 C301 C308 123.1(6) . . ?
C306 C301 C308 116.8(6) . . ?
C302 C301 H301 120.0 . . ?
C306 C301 H301 120.0 . . ?
C304 C307 H30A 109.5 . . ?
C304 C307 H30B 109.5 . . ?
H30A C307 H30B 109.5 . . ?
C304 C307 H30C 109.5 . . ?
H30A C307 H30C 109.5 . . ?
H30B C307 H30C 109.5 . . ?
C303 C302 C301 120.0 . . ?
C303 C302 H302 120.0 . . ?
C301 C302 H302 120.0 . . ?
C304 C303 C302 120.0 . . ?
C304 C303 H303 120.0 . . ?
C302 C303 H303 120.0 . . ?
C303 C304 C305 120.0 . . ?
C303 C304 C307 123.8(5) . . ?
C305 C304 C307 115.8(5) . . ?
C303 C304 H304 120.0 . . ?
C305 C304 H304 120.0 . . ?
C301 C308 H30D 109.5 . . ?
C301 C308 H30E 109.5 . . ?
H30D C308 H30E 109.5 . . ?
C301 C308 H30F 109.5 . . ?
H30D C308 H30F 109.5 . . ?
H30E C308 H30F 109.5 . . ?
C306 C305 C304 120.0 . . ?
C306 C305 H305 120.0 . . ?
C304 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H306 120.0 . . ?
C301 C306 H306 120.0 . . ?



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




















































































































































































































































































































































































































































































































C6 C1 C2 F2 179.4(4) . . . . ?
N1 C1 C2 F2 -2.1(6) . . . . ?
C6 C1 C2 C3 -0.5(6) . . . . ?
N1 C1 C2 C3 178.0(4) . . . . ?
F2 C2 C3 F3 2.3(6) . . . . ?
C1 C2 C3 F3 -177.8(4) . . . . ?
F2 C2 C3 C4 -178.5(4) . . . . ?
C1 C2 C3 C4 1.4(7) . . . . ?
F3 C3 C4 C5 178.2(4) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
F3 C3 C4 F4 -0.4(7) . . . . ?
C2 C3 C4 F4 -179.6(4) . . . . ?
F4 C4 C5 F5 -1.5(7) . . . . ?
C3 C4 C5 F5 179.9(4) . . . . ?
F4 C4 C5 C6 178.3(4) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C2 C1 C6 F6 177.9(4) . . . . ?
N1 C1 C6 F6 -0.5(6) . . . . ?
C2 C1 C6 C5 -0.8(6) . . . . ?
N1 C1 C6 C5 -179.2(4) . . . . ?
F5 C5 C6 F6 2.3(6) . . . . ?
C4 C5 C6 F6 -177.6(4) . . . . ?
F5 C5 C6 C1 -178.9(4) . . . . ?
C4 C5 C6 C1 1.2(7) . . . . ?
C12 C7 C8 F8 -178.7(5) . . . . ?
N1 C7 C8 F8 0.4(7) . . . . ?
C12 C7 C8 C9 0.7(7) . . . . ?
N1 C7 C8 C9 179.8(5) . . . . ?
F8 C8 C9 F9 -1.5(8) . . . . ?
C7 C8 C9 F9 179.1(5) . . . . ?
F8 C8 C9 C10 179.9(5) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
F9 C9 C10 C11 179.8(6) . . . . ?
C8 C9 C10 C11 -1.7(10) . . . . ?
F9 C9 C10 F10 0.5(9) . . . . ?
C8 C9 C10 F10 179.0(5) . . . . ?
C9 C10 C11 F11 -178.1(6) . . . . ?
F10 C10 C11 F11 1.2(9) . . . . ?
C9 C10 C11 C12 1.6(10) . . . . ?
F10 C10 C11 C12 -179.1(5) . . . . ?
F11 C11 C12 F12 4.5(8) . . . . ?
C10 C11 C12 F12 -175.1(5) . . . . ?
F11 C11 C12 C7 179.3(5) . . . . ?
C10 C11 C12 C7 -0.4(9) . . . . ?
C8 C7 C12 F12 174.0(4) . . . . ?
N1 C7 C12 F12 -5.2(7) . . . . ?
C8 C7 C12 C11 -0.7(8) . . . . ?
N1 C7 C12 C11 -179.9(5) . . . . ?
C18 C13 C14 F14 178.6(4) . . . . ?
N2 C13 C14 F14 -1.3(7) . . . . ?
C18 C13 C14 C15 -1.7(7) . . . . ?
N2 C13 C14 C15 178.4(4) . . . . ?
F14 C14 C15 F15 -0.3(7) . . . . ?
C13 C14 C15 F15 -180.0(5) . . . . ?
F14 C14 C15 C16 179.5(4) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
F15 C15 C16 C17 -178.6(5) . . . . ?
C14 C15 C16 C17 1.6(8) . . . . ?
F15 C15 C16 F16 -0.9(7) . . . . ?
C14 C15 C16 F16 179.3(4) . . . . ?
C15 C16 C17 F17 178.9(5) . . . . ?
F16 C16 C17 F17 1.3(8) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
F16 C16 C17 C18 -178.7(4) . . . . ?
C16 C17 C18 F18 178.6(5) . . . . ?
F17 C17 C18 F18 -1.4(7) . . . . ?
C16 C17 C18 C13 -0.9(8) . . . . ?
F17 C17 C18 C13 179.1(4) . . . . ?
C14 C13 C18 F18 -177.3(4) . . . . ?
N2 C13 C18 F18 2.7(7) . . . . ?
C14 C13 C18 C17 2.2(7) . . . . ?
N2 C13 C18 C17 -177.8(4) . . . . ?
C24 C19 C20 F20 -178.1(4) . . . . ?
N2 C19 C20 F20 -0.2(7) . . . . ?
C24 C19 C20 C21 -0.7(7) . . . . ?
N2 C19 C20 C21 177.3(5) . . . . ?
F20 C20 C21 F21 -1.7(8) . . . . ?
C19 C20 C21 F21 -179.2(5) . . . . ?
F20 C20 C21 C22 175.8(5) . . . . ?
C19 C20 C21 C22 -1.7(9) . . . . ?
F21 C21 C22 C23 178.8(5) . . . . ?
C20 C21 C22 C23 1.4(9) . . . . ?
F21 C21 C22 F22 0.6(9) . . . . ?
C20 C21 C22 F22 -176.8(5) . . . . ?
F22 C22 C23 F23 -1.9(9) . . . . ?
C21 C22 C23 F23 179.9(5) . . . . ?
F22 C22 C23 C24 179.5(5) . . . . ?
C21 C22 C23 C24 1.3(9) . . . . ?
C22 C23 C24 F24 175.1(5) . . . . ?
F23 C23 C24 F24 -3.6(7) . . . . ?
C22 C23 C24 C19 -3.9(8) . . . . ?
F23 C23 C24 C19 177.5(4) . . . . ?
C20 C19 C24 F24 -175.5(4) . . . . ?
N2 C19 C24 F24 6.5(6) . . . . ?
C20 C19 C24 C23 3.4(7) . . . . ?
N2 C19 C24 C23 -174.5(4) . . . . ?
C30 C25 C26 F26 -179.7(4) . . . . ?
N3 C25 C26 F26 1.0(7) . . . . ?
C30 C25 C26 C27 0.5(7) . . . . ?
N3 C25 C26 C27 -178.8(4) . . . . ?
F26 C26 C27 C28 -180.0(5) . . . . ?
C25 C26 C27 C28 -0.2(8) . . . . ?
F26 C26 C27 F27 0.5(7) . . . . ?
C25 C26 C27 F27 -179.7(4) . . . . ?
F27 C27 C28 F28 -1.3(9) . . . . ?
C26 C27 C28 F28 179.2(5) . . . . ?
F27 C27 C28 C29 -179.4(5) . . . . ?
C26 C27 C28 C29 1.0(9) . . . . ?
C27 C28 C29 F29 178.3(5) . . . . ?
F28 C28 C29 F29 0.2(9) . . . . ?
C27 C28 C29 C30 -2.3(9) . . . . ?
F28 C28 C29 C30 179.5(5) . . . . ?
F29 C29 C30 F30 -0.8(8) . . . . ?
C28 C29 C30 F30 179.8(5) . . . . ?
F29 C29 C30 C25 -177.9(5) . . . . ?
C28 C29 C30 C25 2.8(9) . . . . ?
C26 C25 C30 F30 -178.9(4) . . . . ?
N3 C25 C30 F30 0.5(7) . . . . ?
C26 C25 C30 C29 -1.9(7) . . . . ?
N3 C25 C30 C29 177.5(5) . . . . ?
C36 C31 C32 F32 177.1(4) . . . . ?
N3 C31 C32 F32 0.1(6) . . . . ?
C36 C31 C32 C33 -0.3(7) . . . . ?
N3 C31 C32 C33 -177.3(4) . . . . ?
F32 C32 C33 F33 1.7(7) . . . . ?
C31 C32 C33 F33 179.1(4) . . . . ?
F32 C32 C33 C34 -176.9(4) . . . . ?
C31 C32 C33 C34 0.5(7) . . . . ?
F33 C33 C34 F34 0.1(7) . . . . ?
C32 C33 C34 F34 178.7(4) . . . . ?
F33 C33 C34 C35 -179.4(4) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
F34 C34 C35 F35 -3.8(7) . . . . ?
C33 C34 C35 F35 175.8(4) . . . . ?
F34 C34 C35 C36 -178.7(4) . . . . ?
C33 C34 C35 C36 0.9(8) . . . . ?
C32 C31 C36 F36 -177.0(4) . . . . ?
N3 C31 C36 F36 -0.1(7) . . . . ?
C32 C31 C36 C35 0.4(7) . . . . ?
N3 C31 C36 C35 177.3(4) . . . . ?
F35 C35 C36 F36 1.9(7) . . . . ?
C34 C35 C36 F36 176.8(4) . . . . ?
F35 C35 C36 C31 -175.5(4) . . . . ?
C34 C35 C36 C31 -0.7(8) . . . . ?
C42 C37 C38 F38 -176.9(4) . . . . ?
N4 C37 C38 F38 0.4(7) . . . . ?
C42 C37 C38 C39 1.4(7) . . . . ?
N4 C37 C38 C39 178.7(4) . . . . ?
F38 C38 C39 F39 -1.4(7) . . . . ?
C37 C38 C39 F39 -179.8(4) . . . . ?
F38 C38 C39 C40 178.0(4) . . . . ?
C37 C38 C39 C40 -0.4(8) . . . . ?
F39 C39 C40 F40 -0.9(8) . . . . ?
C38 C39 C40 F40 179.6(5) . . . . ?
F39 C39 C40 C41 179.4(5) . . . . ?
C38 C39 C40 C41 0.0(8) . . . . ?
F40 C40 C41 F41 2.6(8) . . . . ?
C39 C40 C41 F41 -177.8(5) . . . . ?
F40 C40 C41 C42 179.5(5) . . . . ?
C39 C40 C41 C42 -0.8(8) . . . . ?
F41 C41 C42 F42 2.0(7) . . . . ?
C40 C41 C42 F42 -174.9(4) . . . . ?
F41 C41 C42 C37 179.0(4) . . . . ?
C40 C41 C42 C37 2.1(8) . . . . ?
C38 C37 C42 F42 174.6(4) . . . . ?
N4 C37 C42 F42 -2.7(7) . . . . ?
C38 C37 C42 C41 -2.3(7) . . . . ?
N4 C37 C42 C41 -179.6(5) . . . . ?
C48 C43 C44 F44 177.5(4) . . . . ?
N4 C43 C44 F44 -0.6(7) . . . . ?
C48 C43 C44 C45 -2.1(8) . . . . ?
N4 C43 C44 C45 179.8(5) . . . . ?
F44 C44 C45 F45 -0.3(8) . . . . ?
C43 C44 C45 F45 179.3(5) . . . . ?
F44 C44 C45 C46 -176.3(5) . . . . ?
C43 C44 C45 C46 3.3(9) . . . . ?
F45 C45 C46 C47 -177.6(6) . . . . ?
C44 C45 C46 C47 -1.7(10) . . . . ?
F45 C45 C46 F46 1.8(10) . . . . ?
C44 C45 C46 F46 177.6(6) . . . . ?
F46 C46 C47 F47 0.8(10) . . . . ?
C45 C46 C47 F47 -179.9(6) . . . . ?
F46 C46 C47 C48 179.8(6) . . . . ?
C45 C46 C47 C48 -0.9(10) . . . . ?
F47 C47 C48 F48 0.7(9) . . . . ?
C46 C47 C48 F48 -178.3(5) . . . . ?
F47 C47 C48 C43 -178.9(5) . . . . ?
C46 C47 C48 C43 2.2(10) . . . . ?
C44 C43 C48 F48 179.8(4) . . . . ?
N4 C43 C48 F48 -2.0(8) . . . . ?
C44 C43 C48 C47 -0.7(8) . . . . ?
N4 C43 C48 C47 177.5(5) . . . . ?
C54 C49 C50 F50 179.3(4) . . . . ?
N5 C49 C50 F50 2.0(7) . . . . ?
C54 C49 C50 C51 2.6(7) . . . . ?
N5 C49 C50 C51 -174.7(5) . . . . ?
F50 C50 C51 F51 2.2(8) . . . . ?
C49 C50 C51 F51 179.0(5) . . . . ?
F50 C50 C51 C52 -177.3(5) . . . . ?
C49 C50 C51 C52 -0.5(8) . . . . ?
F51 C51 C52 F52 -1.2(8) . . . . ?
C50 C51 C52 F52 178.3(5) . . . . ?
F51 C51 C52 C53 -179.5(5) . . . . ?
C50 C51 C52 C53 0.1(8) . . . . ?
F52 C52 C53 F53 1.8(8) . . . . ?
C51 C52 C53 F53 -180.0(5) . . . . ?
F52 C52 C53 C54 179.9(5) . . . . ?
C51 C52 C53 C54 -1.9(8) . . . . ?
F53 C53 C54 F54 3.0(7) . . . . ?
C52 C53 C54 F54 -175.2(5) . . . . ?
F53 C53 C54 C49 -177.7(4) . . . . ?
C52 C53 C54 C49 4.2(8) . . . . ?
C50 C49 C54 F54 174.9(4) . . . . ?
N5 C49 C54 F54 -7.7(7) . . . . ?
C50 C49 C54 C53 -4.4(7) . . . . ?
N5 C49 C54 C53 173.0(4) . . . . ?
C60 C55 C56 F56 -178.6(4) . . . . ?
N5 C55 C56 F56 -0.6(7) . . . . ?
C60 C55 C56 C57 1.0(8) . . . . ?
N5 C55 C56 C57 178.9(5) . . . . ?
F56 C56 C57 F57 -0.4(8) . . . . ?
C55 C56 C57 F57 180.0(5) . . . . ?
F56 C56 C57 C58 179.7(5) . . . . ?
C55 C56 C57 C58 0.1(9) . . . . ?
F57 C57 C58 C59 179.1(6) . . . . ?
C56 C57 C58 C59 -1.0(10) . . . . ?
F57 C57 C58 F58 0.9(9) . . . . ?
C56 C57 C58 F58 -179.2(5) . . . . ?
F58 C58 C59 F59 -0.5(10) . . . . ?
C57 C58 C59 F59 -178.7(5) . . . . ?
F58 C58 C59 C60 179.0(5) . . . . ?
C57 C58 C59 C60 0.8(10) . . . . ?
C56 C55 C60 F60 176.8(5) . . . . ?
N5 C55 C60 F60 -1.1(8) . . . . ?
C56 C55 C60 C59 -1.3(8) . . . . ?
N5 C55 C60 C59 -179.2(5) . . . . ?
C58 C59 C60 F60 -177.7(6) . . . . ?
F59 C59 C60 F60 1.7(8) . . . . ?
C58 C59 C60 C55 0.4(9) . . . . ?
F59 C59 C60 C55 179.8(5) . . . . ?
C66 C61 C62 F62 179.5(4) . . . . ?
N6 C61 C62 F62 -1.4(7) . . . . ?
C66 C61 C62 C63 -1.0(7) . . . . ?
N6 C61 C62 C63 178.1(5) . . . . ?
F62 C62 C63 F63 1.2(8) . . . . ?
C61 C62 C63 F63 -178.3(5) . . . . ?
F62 C62 C63 C64 178.1(5) . . . . ?
C61 C62 C63 C64 -1.4(9) . . . . ?
F63 C63 C64 F64 -1.9(9) . . . . ?
C62 C63 C64 F64 -178.9(5) . . . . ?
F63 C63 C64 C65 179.4(5) . . . . ?
C62 C63 C64 C65 2.4(9) . . . . ?
F64 C64 C65 F65 1.2(9) . . . . ?
C63 C64 C65 F65 179.9(5) . . . . ?
F64 C64 C65 C66 -179.7(5) . . . . ?
C63 C64 C65 C66 -1.0(9) . . . . ?
C62 C61 C66 F66 -176.7(5) . . . . ?
N6 C61 C66 F66 4.1(7) . . . . ?
C62 C61 C66 C65 2.4(8) . . . . ?
N6 C61 C66 C65 -176.7(5) . . . . ?
F65 C65 C66 F66 -3.3(8) . . . . ?
C64 C65 C66 F66 177.7(5) . . . . ?
F65 C65 C66 C61 177.5(5) . . . . ?
C64 C65 C66 C61 -1.5(9) . . . . ?
C72 C67 C68 F68 -177.8(4) . . . . ?
N6 C67 C68 F68 2.5(6) . . . . ?
C72 C67 C68 C69 2.7(7) . . . . ?
N6 C67 C68 C69 -177.1(4) . . . . ?
F68 C68 C69 F69 -0.8(7) . . . . ?
C67 C68 C69 F69 178.8(4) . . . . ?
F68 C68 C69 C70 177.1(4) . . . . ?
C67 C68 C69 C70 -3.3(7) . . . . ?
F69 C69 C70 F70 -1.8(7) . . . . ?
C68 C69 C70 F70 -179.7(4) . . . . ?
F69 C69 C70 C71 179.6(4) . . . . ?
C68 C69 C70 C71 1.7(7) . . . . ?
F70 C70 C71 F71 1.9(7) . . . . ?
C69 C70 C71 F71 -179.6(4) . . . . ?
F70 C70 C71 C72 -178.3(4) . . . . ?
C69 C70 C71 C72 0.2(8) . . . . ?
F71 C71 C72 F72 -0.6(7) . . . . ?
C70 C71 C72 F72 179.5(4) . . . . ?
F71 C71 C72 C67 179.1(4) . . . . ?
C70 C71 C72 C67 -0.7(7) . . . . ?
C68 C67 C72 F72 179.0(4) . . . . ?
N6 C67 C72 F72 -1.2(6) . . . . ?
C68 C67 C72 C71 -0.7(6) . . . . ?
N6 C67 C72 C71 179.1(4) . . . . ?
C113 C100 C101 C102 -35.6(5) . . . . ?
C107 C100 C101 C102 145.8(3) . . . . ?
C113 C100 C101 C106 140.2(3) . . . . ?
C107 C100 C101 C106 -38.3(5) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C100 C101 C102 C103 175.9(4) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C100 C101 C106 C105 -175.8(4) . . . . ?
C101 C100 C107 C108 -26.9(5) . . . . ?
C113 C100 C107 C108 154.6(3) . . . . ?
C101 C100 C107 C112 154.0(3) . . . . ?
C113 C100 C107 C112 -24.5(5) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C100 C107 C108 C109 -179.1(4) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C100 C107 C112 C111 179.1(4) . . . . ?
C101 C100 C113 C114 146.0(3) . . . . ?
C107 C100 C113 C114 -35.4(5) . . . . ?
C101 C100 C113 C118 -35.8(5) . . . . ?
C107 C100 C113 C118 142.7(3) . . . . ?
C118 C113 C114 C115 0.0 . . . . ?
C100 C113 C114 C115 178.1(4) . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C117 C118 C113 0.0 . . . . ?
C114 C113 C118 C117 0.0 . . . . ?
C100 C113 C118 C117 -178.1(4) . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C207 C201 C202 C203 173.8(6) . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C207 C201 C206 C205 -174.1(6) . . . . ?
C23 C24 F24 Li1 111.5(7) . . . . ?
C19 C24 F24 Li1 -69.5(8) . . . . ?
C31 C36 F36 Li1 -75.5(6) . . . . ?
C35 C36 F36 Li1 107.0(5) . . . . ?
C41 C42 F42 Li1 -112.5(5) . . . . ?
C37 C42 F42 Li1 70.4(7) . . . . ?
C53 C54 F54 Li1 -145.4(8) . . . . ?
C49 C54 F54 Li1 35.3(11) . . . . ?
N3 Al1 F101 Li1 -75.0(5) . . . . ?
N2 Al1 F101 Li1 35.5(5) . . . . ?
N1 Al1 F101 Li1 157.1(5) . . . . ?
N5 Al2 F201 Li1 -39.7(5) . . . . ?
N6 Al2 F201 Li1 -163.2(5) . . . . ?
N4 Al2 F201 Li1 69.7(5) . . . . ?
C6 C1 N1 C7 -43.9(5) . . . . ?
C2 C1 N1 C7 137.9(4) . . . . ?
C6 C1 N1 Al1 133.4(4) . . . . ?
C2 C1 N1 Al1 -44.9(5) . . . . ?
C8 C7 N1 C1 -64.5(6) . . . . ?
C12 C7 N1 C1 114.6(5) . . . . ?
C8 C7 N1 Al1 118.5(4) . . . . ?
C12 C7 N1 Al1 -62.4(6) . . . . ?
F101 Al1 N1 C1 -25.3(3) . . . . ?
N3 Al1 N1 C1 -138.8(3) . . . . ?
N2 Al1 N1 C1 97.0(3) . . . . ?
F101 Al1 N1 C7 151.5(4) . . . . ?
N3 Al1 N1 C7 38.0(4) . . . . ?
N2 Al1 N1 C7 -86.3(4) . . . . ?
C20 C19 N2 C13 59.3(5) . . . . ?
C24 C19 N2 C13 -122.9(4) . . . . ?
C20 C19 N2 Al1 -123.9(4) . . . . ?
C24 C19 N2 Al1 53.9(5) . . . . ?
C14 C13 N2 C19 59.7(5) . . . . ?
C18 C13 N2 C19 -120.3(5) . . . . ?
C14 C13 N2 Al1 -117.0(4) . . . . ?
C18 C13 N2 Al1 63.0(5) . . . . ?
F101 Al1 N2 C19 -69.5(3) . . . . ?
N3 Al1 N2 C19 41.8(3) . . . . ?
N1 Al1 N2 C19 176.8(3) . . . . ?
F101 Al1 N2 C13 107.0(3) . . . . ?
N3 Al1 N2 C13 -141.8(3) . . . . ?
N1 Al1 N2 C13 -6.8(4) . . . . ?
C30 C25 N3 C31 -117.6(5) . . . . ?
C26 C25 N3 C31 61.7(5) . . . . ?
C30 C25 N3 Al1 65.1(6) . . . . ?
C26 C25 N3 Al1 -115.6(4) . . . . ?
C36 C31 N3 C25 -113.1(5) . . . . ?
C32 C31 N3 C25 63.7(5) . . . . ?
C36 C31 N3 Al1 64.2(5) . . . . ?
C32 C31 N3 Al1 -119.0(4) . . . . ?
F101 Al1 N3 C25 150.0(3) . . . . ?
N2 Al1 N3 C25 30.8(4) . . . . ?
N1 Al1 N3 C25 -98.4(4) . . . . ?
F101 Al1 N3 C31 -26.9(4) . . . . ?
N2 Al1 N3 C31 -146.1(3) . . . . ?
N1 Al1 N3 C31 84.7(4) . . . . ?
C48 C43 N4 C37 129.6(5) . . . . ?
C44 C43 N4 C37 -52.4(6) . . . . ?
C48 C43 N4 Al2 -45.5(6) . . . . ?
C44 C43 N4 Al2 132.5(4) . . . . ?
C42 C37 N4 C43 120.2(5) . . . . ?
C38 C37 N4 C43 -56.9(6) . . . . ?
C42 C37 N4 Al2 -64.8(6) . . . . ?
C38 C37 N4 Al2 118.1(4) . . . . ?
F201 Al2 N4 C43 -151.6(4) . . . . ?
N5 Al2 N4 C43 -34.8(4) . . . . ?
N6 Al2 N4 C43 97.0(4) . . . . ?
Li1 Al2 N4 C43 -130.6(4) . . . . ?
F201 Al2 N4 C37 34.0(4) . . . . ?
N5 Al2 N4 C37 150.8(4) . . . . ?
N6 Al2 N4 C37 -77.5(4) . . . . ?
Li1 Al2 N4 C37 55.0(4) . . . . ?
C50 C49 N5 C55 -59.1(6) . . . . ?
C54 C49 N5 C55 123.7(5) . . . . ?
C50 C49 N5 Al2 124.7(4) . . . . ?
C54 C49 N5 Al2 -52.4(5) . . . . ?
C56 C55 N5 C49 -64.6(6) . . . . ?
C60 C55 N5 C49 113.2(5) . . . . ?
C56 C55 N5 Al2 111.3(5) . . . . ?
C60 C55 N5 Al2 -70.9(6) . . . . ?
F201 Al2 N5 C49 82.9(4) . . . . ?
N6 Al2 N5 C49 -162.4(3) . . . . ?
N4 Al2 N5 C49 -26.7(4) . . . . ?
Li1 Al2 N5 C49 68.7(4) . . . . ?
F201 Al2 N5 C55 -92.6(4) . . . . ?
N6 Al2 N5 C55 22.1(4) . . . . ?
N4 Al2 N5 C55 157.9(4) . . . . ?
Li1 Al2 N5 C55 -106.7(4) . . . . ?
C66 C61 N6 C67 -118.0(5) . . . . ?
C62 C61 N6 C67 62.9(6) . . . . ?
C66 C61 N6 Al2 66.9(6) . . . . ?
C62 C61 N6 Al2 -112.2(5) . . . . ?
C68 C67 N6 C61 -129.6(4) . . . . ?
C72 C67 N6 C61 50.7(5) . . . . ?
C68 C67 N6 Al2 46.0(5) . . . . ?
C72 C67 N6 Al2 -133.7(4) . . . . ?
F201 Al2 N6 C61 -165.0(4) . . . . ?
N5 Al2 N6 C61 73.6(4) . . . . ?
N4 Al2 N6 C61 -52.4(4) . . . . ?
Li1 Al2 N6 C61 -172.4(4) . . . . ?
F201 Al2 N6 C67 20.2(4) . . . . ?
N5 Al2 N6 C67 -101.1(4) . . . . ?
N4 Al2 N6 C67 132.8(3) . . . . ?
Li1 Al2 N6 C67 12.8(4) . . . . ?
Al1 F101 Li1 F24 -13.3(6) . . . . ?
Al1 F101 Li1 F42 -109.4(5) . . . . ?
Al1 F101 Li1 F54 178.3(3) . . . . ?
Al1 F101 Li1 F36 65.1(5) . . . . ?
Al1 F101 Li1 Al2 173.6(8) . . . . ?
Al2 F201 Li1 F24 -165.6(2) . . . . ?
Al2 F201 Li1 F42 -69.6(5) . . . . ?
Al2 F201 Li1 F54 2.9(6) . . . . ?
Al2 F201 Li1 F36 115.8(4) . . . . ?
C24 F24 Li1 F101 48.3(8) . . . . ?
C24 F24 Li1 F201 -128.9(6) . . . . ?
C24 F24 Li1 F42 148.8(5) . . . . ?
C24 F24 Li1 F54 130(2) . . . . ?
C24 F24 Li1 F36 -32.0(7) . . . . ?
C24 F24 Li1 Al2 -134.5(5) . . . . ?
C42 F42 Li1 F101 152.2(5) . . . . ?
C42 F42 Li1 F201 -29.7(7) . . . . ?
C42 F42 Li1 F24 62.4(6) . . . . ?
C42 F42 Li1 F54 -121.6(5) . . . . ?
C42 F42 Li1 Al2 -50.1(5) . . . . ?
C54 F54 Li1 F101 175.7(7) . . . . ?
C54 F54 Li1 F201 -7.4(11) . . . . ?
C54 F54 Li1 F24 94(2) . . . . ?
C54 F54 Li1 F42 74.5(9) . . . . ?
C54 F54 Li1 F36 -105.1(9) . . . . ?
C54 F54 Li1 Al2 -6.2(9) . . . . ?
C36 F36 Li1 F101 40.3(6) . . . . ?
C36 F36 Li1 F201 -137.5(4) . . . . ?
C36 F36 Li1 F24 131.0(4) . . . . ?
C36 F36 Li1 F54 -45.1(6) . . . . ?
C36 F36 Li1 Al2 -117.8(4) . . . . ?
F201 Al2 Li1 F101 -171.8(16) . . . . ?
N5 Al2 Li1 F101 -28.1(12) . . . . ?
N6 Al2 Li1 F101 -152.3(11) . . . . ?
N4 Al2 Li1 F101 74.8(12) . . . . ?
N5 Al2 Li1 F201 143.7(5) . . . . ?
N6 Al2 Li1 F201 19.5(6) . . . . ?
N4 Al2 Li1 F201 -113.4(5) . . . . ?
F201 Al2 Li1 F24 15.7(3) . . . . ?
N5 Al2 Li1 F24 159.5(4) . . . . ?
N6 Al2 Li1 F24 35.3(5) . . . . ?
N4 Al2 Li1 F24 -97.7(4) . . . . ?
F201 Al2 Li1 F42 106.3(6) . . . . ?
N5 Al2 Li1 F42 -110.0(3) . . . . ?
N6 Al2 Li1 F42 125.8(3) . . . . ?
N4 Al2 Li1 F42 -7.2(3) . . . . ?
F201 Al2 Li1 F54 -176.8(6) . . . . ?
N5 Al2 Li1 F54 -33.1(2) . . . . ?
N6 Al2 Li1 F54 -157.3(2) . . . . ?
N4 Al2 Li1 F54 69.7(2) . . . . ?
F201 Al2 Li1 F36 -68.2(5) . . . . ?
N5 Al2 Li1 F36 75.5(4) . . . . ?
N6 Al2 Li1 F36 -48.7(4) . . . . ?
N4 Al2 Li1 F36 178.3(4) . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C308 C301 C302 C303 175.2(8) . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C302 C303 C304 C307 -172.0(7) . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C307 C304 C305 C306 172.6(7) . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C308 C301 C306 C305 -175.5(8) . . . . ?



_diffrn_measured_fraction_theta_max 0.942

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.942

_refine_diff_density_max         0.764

_refine_diff_density_min         -0.701

_refine_diff_density_rms         0.064

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_msg4
_database_code_depnum_ccdc_archive 'CCDC 1557074'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Department of ChemistryUniversity of AnywhereSometownSomewhere, UK'
_chemical_name_common            Galliumtris(decafluordiphenylamide)
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 F30 Ga1 N3'
_chemical_formula_sum            'C36 F30 Ga N3'
_chemical_formula_weight         1114.11

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'
Ga Ga 0.2307 1.6083 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'


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

_cell_length_a                   7.9908(7)
_cell_length_b                   20.611(3)
_cell_length_c                   22.8236(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.292(7)
_cell_angle_gamma                90.00
_cell_volume                     3569.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7708
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      24.45

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_T_max  0.9624
_exptl_absorpt_process_details   
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_exptl_special_details           
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_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  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19281
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_sigmaI/netI    0.2544
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         26.88
_reflns_number_total             7542
_reflns_number_gt                2470
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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 > 2σ(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)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7542
_refine_ls_number_parameters     625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   0.712
_refine_ls_restrained_S_all      0.712
_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
C1 C 0.0834(9) 0.2896(3) 0.1777(2) 0.0325(17) Uani 1 1 d . . .
C2 C -0.0105(9) 0.3464(3) 0.1829(3) 0.0345(18) Uani 1 1 d . . .
C3 C -0.0817(10) 0.3853(3) 0.1327(3) 0.0385(19) Uani 1 1 d . . .
C4 C -0.0711(10) 0.3692(4) 0.0767(3) 0.0379(19) Uani 1 1 d . . .
C5 C 0.0183(9) 0.3134(3) 0.0693(3) 0.0373(19) Uani 1 1 d . . .
C6 C 0.0955(10) 0.2763(4) 0.1210(3) 0.0456(10) Uani 1 1 d . . .
C7 C 0.1252(9) 0.1860(3) 0.2310(3) 0.0352(18) Uani 1 1 d . . .
C8 C -0.0481(10) 0.1640(3) 0.2115(3) 0.0381(19) Uani 1 1 d . . .
C9 C -0.0916(10) 0.0994(4) 0.2141(3) 0.041(2) Uani 1 1 d . . .
C10 C 0.0412(10) 0.0550(4) 0.2371(3) 0.0398(19) Uani 1 1 d . . .
C11 C 0.2114(10) 0.0742(4) 0.2579(3) 0.042(2) Uani 1 1 d . . .
C12 C 0.2533(9) 0.1386(4) 0.2543(3) 0.040(2) Uani 1 1 d . . .
C13 C 0.2709(9) 0.2041(4) 0.3878(2) 0.0364(18) Uani 1 1 d . . .
C14 C 0.0903(10) 0.2017(4) 0.3684(3) 0.0392(18) Uani 1 1 d . . .
C15 C -0.0064(11) 0.1477(4) 0.3736(3) 0.048(2) Uani 1 1 d . . .
C16 C 0.0874(12) 0.0924(4) 0.3993(3) 0.048(2) Uani 1 1 d . . .
C17 C 0.2661(11) 0.0915(3) 0.4195(3) 0.042(2) Uani 1 1 d . . .
C18 C 0.3575(10) 0.1475(3) 0.4129(3) 0.0367(19) Uani 1 1 d . . .
C19 C 0.4937(9) 0.2867(3) 0.4288(2) 0.0303(16) Uani 1 1 d . . .
C20 C 0.4612(9) 0.3031(3) 0.4824(3) 0.0342(17) Uani 1 1 d . . .
C21 C 0.5862(10) 0.3321(3) 0.5318(3) 0.0351(18) Uani 1 1 d . . .
C22 C 0.7500(10) 0.3456(3) 0.5272(3) 0.0392(19) Uani 1 1 d . . .
C23 C 0.7878(10) 0.3297(4) 0.4747(3) 0.0402(19) Uani 1 1 d . . .
C24 C 0.6641(10) 0.2997(3) 0.4269(3) 0.0375(18) Uani 1 1 d . . .
C25 C 0.4949(10) 0.4152(3) 0.3285(3) 0.0329(17) Uani 1 1 d . . .
C26 C 0.4073(10) 0.4409(4) 0.3661(3) 0.0405(19) Uani 1 1 d . . .
C27 C 0.4753(10) 0.4868(4) 0.4099(3) 0.0387(19) Uani 1 1 d . . .
C28 C 0.6447(11) 0.5096(3) 0.4187(3) 0.043(2) Uani 1 1 d . . .
C29 C 0.7377(11) 0.4852(4) 0.3833(3) 0.045(2) Uani 1 1 d . . .
C30 C 0.6675(11) 0.4374(4) 0.3390(3) 0.043(2) Uani 1 1 d . . .
C31 C 0.4368(9) 0.3754(3) 0.2242(3) 0.0321(17) Uani 1 1 d . . .
C32 C 0.3812(10) 0.4322(4) 0.1884(3) 0.0370(19) Uani 1 1 d . . .
C33 C 0.3931(9) 0.4387(3) 0.1310(3) 0.0366(18) Uani 1 1 d . . .
C34 C 0.4613(9) 0.3894(4) 0.1052(3) 0.0357(18) Uani 1 1 d . . .
C35 C 0.5176(10) 0.3325(4) 0.1385(3) 0.0389(19) Uani 1 1 d . . .
C36 C 0.5054(9) 0.3284(3) 0.1968(3) 0.0346(18) Uani 1 1 d . . .
F1 F -0.0271(5) 0.36005(19) 0.23806(15) 0.0411(10) Uani 1 1 d . . .
F2 F -0.1737(5) 0.4385(2) 0.14011(16) 0.0490(12) Uani 1 1 d . . .
F3 F -0.1433(6) 0.4081(2) 0.02745(16) 0.0521(12) Uani 1 1 d . . .
F4 F 0.0345(6) 0.2997(2) 0.01434(15) 0.0518(12) Uani 1 1 d . . .
F5 F 0.1877(5) 0.22354(18) 0.11313(15) 0.0456(10) Uani 1 1 d . . .
F6 F -0.1791(5) 0.2068(2) 0.19013(15) 0.0442(10) Uani 1 1 d . . .
F7 F -0.2597(6) 0.07993(19) 0.19432(17) 0.0514(12) Uani 1 1 d . . .
F8 F -0.0007(6) -0.00857(19) 0.23997(17) 0.0505(12) Uani 1 1 d . . .
F9 F 0.3438(6) 0.0312(2) 0.28166(18) 0.0543(12) Uani 1 1 d . . .
F10 F 0.4239(5) 0.15816(19) 0.27605(16) 0.0471(11) Uani 1 1 d . . .
F11 F -0.0007(5) 0.25592(19) 0.34124(16) 0.0469(11) Uani 1 1 d . . .
F12 F -0.1815(6) 0.1481(2) 0.35363(19) 0.0587(13) Uani 1 1 d . . .
F13 F -0.0044(6) 0.0390(2) 0.40652(17) 0.0563(13) Uani 1 1 d . . .
F14 F 0.3550(6) 0.03725(19) 0.44285(16) 0.0483(11) Uani 1 1 d . . .
F15 F 0.5354(5) 0.14529(19) 0.43053(15) 0.0450(11) Uani 1 1 d . . .
F16 F 0.2988(5) 0.29229(19) 0.48800(14) 0.0424(10) Uani 1 1 d . . .
F17 F 0.5480(6) 0.34789(19) 0.58300(16) 0.0482(12) Uani 1 1 d . . .
F18 F 0.8722(5) 0.3740(2) 0.57467(16) 0.0549(13) Uani 1 1 d . . .
F19 F 0.9480(6) 0.3433(2) 0.46919(17) 0.0551(12) Uani 1 1 d . . .
F20 F 0.7014(5) 0.28435(19) 0.37508(15) 0.0424(10) Uani 1 1 d . . .
F21 F 0.2406(5) 0.41911(19) 0.35884(15) 0.0443(11) Uani 1 1 d . . .
F22 F 0.3784(5) 0.5125(2) 0.44249(15) 0.0491(12) Uani 1 1 d . . .
F23 F 0.7161(6) 0.5553(2) 0.46124(17) 0.0586(13) Uani 1 1 d . . .
F24 F 0.9073(6) 0.5052(2) 0.39192(17) 0.0584(13) Uani 1 1 d . . .
F25 F 0.7655(5) 0.4129(2) 0.30693(16) 0.0478(11) Uani 1 1 d . . .
F26 F 0.3059(5) 0.47988(19) 0.21276(15) 0.0441(11) Uani 1 1 d . . .
F27 F 0.3388(6) 0.4937(2) 0.09846(16) 0.0504(12) Uani 1 1 d . . .
F28 F 0.4766(5) 0.3950(2) 0.04855(15) 0.0473(11) Uani 1 1 d . . .
F29 F 0.5820(5) 0.2848(2) 0.11190(15) 0.0478(11) Uani 1 1 d . . .
F30 F 0.5630(5) 0.27227(18) 0.22886(15) 0.0444(11) Uani 1 1 d . . .
Ga1 Ga 0.32054(11) 0.29222(4) 0.29958(3) 0.0353(2) Uani 1 1 d . . .
N1 N 0.1704(7) 0.2529(2) 0.2316(2) 0.0349(15) Uani 1 1 d . . .
N2 N 0.3626(7) 0.2609(3) 0.3764(2) 0.0332(14) Uani 1 1 d . . .
N3 N 0.4213(7) 0.3678(2) 0.2828(2) 0.0315(14) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C6 1.354(9) . ?
C1 C2 1.416(9) . ?
C1 N1 1.426(7) . ?
C2 F1 1.337(7) . ?
C2 C3 1.368(8) . ?
C3 C4 1.349(10) . ?
C3 F2 1.361(8) . ?
C4 F3 1.353(7) . ?
C4 C5 1.392(10) . ?
C5 F4 1.332(7) . ?
C5 C6 1.378(9) . ?
C6 F5 1.357(8) . ?
C7 C8 1.391(10) . ?
C7 C12 1.393(9) . ?
C7 N1 1.425(8) . ?
C8 F6 1.339(7) . ?
C8 C9 1.382(10) . ?
C9 F7 1.337(8) . ?
C9 C10 1.374(10) . ?
C10 C11 1.352(11) . ?
C10 F8 1.358(8) . ?
C11 F9 1.356(7) . ?
C11 C12 1.379(10) . ?
C12 F10 1.357(8) . ?
C13 C14 1.371(10) . ?
C13 C18 1.384(9) . ?
C13 N2 1.447(9) . ?
C14 F11 1.371(7) . ?
C14 C15 1.381(10) . ?
C15 F12 1.329(9) . ?
C15 C16 1.389(10) . ?
C16 C17 1.356(11) . ?
C16 F13 1.361(9) . ?
C17 F14 1.342(7) . ?
C17 C18 1.401(10) . ?
C18 F15 1.351(8) . ?
C19 C20 1.371(9) . ?
C19 C24 1.401(10) . ?
C19 N2 1.422(7) . ?
C20 F16 1.362(8) . ?
C20 C21 1.385(8) . ?
C21 F17 1.338(8) . ?
C21 C22 1.373(10) . ?
C22 F18 1.344(7) . ?
C22 C23 1.365(10) . ?
C23 F19 1.355(8) . ?
C23 C24 1.369(9) . ?
C24 F20 1.344(8) . ?
C25 C26 1.372(10) . ?
C25 C30 1.400(10) . ?
C25 N3 1.415(7) . ?
C26 C27 1.361(9) . ?
C26 F21 1.366(8) . ?
C27 F22 1.340(8) . ?
C27 C28 1.386(11) . ?
C28 F23 1.344(7) . ?
C28 C29 1.355(11) . ?
C29 F24 1.371(9) . ?
C29 C30 1.396(10) . ?
C30 F25 1.328(8) . ?
C31 C36 1.358(9) . ?
C31 N3 1.389(8) . ?
C31 C32 1.419(9) . ?
C32 C33 1.350(9) . ?
C32 F26 1.358(8) . ?
C33 F27 1.350(7) . ?
C33 C34 1.371(10) . ?
C34 F28 1.341(7) . ?
C34 C35 1.392(9) . ?
C35 F29 1.342(8) . ?
C35 C36 1.366(9) . ?
C36 F30 1.369(7) . ?
Ga1 N2 1.798(5) . ?
Ga1 N1 1.826(5) . ?
Ga1 N3 1.848(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
C6 C1 C2 116.5(6) . . ?
C6 C1 N1 123.8(7) . . ?
C2 C1 N1 119.5(5) . . ?
F1 C2 C3 121.9(7) . . ?
F1 C2 C1 117.7(5) . . ?
C3 C2 C1 120.4(6) . . ?
C4 C3 F2 120.9(6) . . ?
C4 C3 C2 121.2(7) . . ?
F2 C3 C2 117.8(6) . . ?
C3 C4 F3 120.3(7) . . ?
C3 C4 C5 120.2(6) . . ?
F3 C4 C5 119.4(6) . . ?
F4 C5 C6 122.7(7) . . ?
F4 C5 C4 119.6(6) . . ?
C6 C5 C4 117.7(6) . . ?
C1 C6 F5 119.5(6) . . ?
C1 C6 C5 123.9(7) . . ?
F5 C6 C5 116.5(6) . . ?
C8 C7 C12 115.6(7) . . ?
C8 C7 N1 122.9(6) . . ?
C12 C7 N1 121.4(6) . . ?
F6 C8 C9 118.2(7) . . ?
F6 C8 C7 119.2(6) . . ?
C9 C8 C7 122.6(6) . . ?
F7 C9 C10 120.2(7) . . ?
F7 C9 C8 120.9(6) . . ?
C10 C9 C8 118.9(7) . . ?
C11 C10 F8 120.1(7) . . ?
C11 C10 C9 120.7(7) . . ?
F8 C10 C9 119.2(7) . . ?
C10 C11 F9 121.5(7) . . ?
C10 C11 C12 119.8(7) . . ?
F9 C11 C12 118.7(7) . . ?
F10 C12 C11 119.9(6) . . ?
F10 C12 C7 117.7(6) . . ?
C11 C12 C7 122.3(7) . . ?
C14 C13 C18 116.2(7) . . ?
C14 C13 N2 120.8(6) . . ?
C18 C13 N2 122.7(6) . . ?
C13 C14 F11 118.2(7) . . ?
C13 C14 C15 124.2(7) . . ?
F11 C14 C15 117.6(7) . . ?
F12 C15 C14 121.6(7) . . ?
F12 C15 C16 121.3(7) . . ?
C14 C15 C16 117.1(8) . . ?
C17 C16 F13 119.8(7) . . ?
C17 C16 C15 121.8(8) . . ?
F13 C16 C15 118.3(8) . . ?
F14 C17 C16 121.1(7) . . ?
F14 C17 C18 120.1(7) . . ?
C16 C17 C18 118.7(7) . . ?
F15 C18 C13 119.7(6) . . ?
F15 C18 C17 118.3(6) . . ?
C13 C18 C17 122.0(7) . . ?
C20 C19 C24 116.0(6) . . ?
C20 C19 N2 123.1(6) . . ?
C24 C19 N2 120.8(6) . . ?
F16 C20 C19 119.8(6) . . ?
F16 C20 C21 117.4(6) . . ?
C19 C20 C21 122.8(7) . . ?
F17 C21 C22 120.1(6) . . ?
F17 C21 C20 120.8(7) . . ?
C22 C21 C20 119.1(6) . . ?
F18 C22 C23 120.5(7) . . ?
F18 C22 C21 119.7(6) . . ?
C23 C22 C21 119.8(6) . . ?
F19 C23 C22 120.5(6) . . ?
F19 C23 C24 119.1(7) . . ?
C22 C23 C24 120.3(8) . . ?
F20 C24 C23 120.2(7) . . ?
F20 C24 C19 117.9(5) . . ?
C23 C24 C19 121.8(7) . . ?
C26 C25 C30 115.8(6) . . ?
C26 C25 N3 123.4(7) . . ?
C30 C25 N3 120.8(7) . . ?
C27 C26 F21 117.8(7) . . ?
C27 C26 C25 124.3(8) . . ?
F21 C26 C25 117.9(6) . . ?
F22 C27 C26 121.1(7) . . ?
F22 C27 C28 119.6(6) . . ?
C26 C27 C28 119.3(7) . . ?
F23 C28 C29 120.2(8) . . ?
F23 C28 C27 121.1(7) . . ?
C29 C28 C27 118.7(6) . . ?
C28 C29 F24 120.3(6) . . ?
C28 C29 C30 121.6(8) . . ?
F24 C29 C30 118.1(8) . . ?
F25 C30 C29 119.7(7) . . ?
F25 C30 C25 120.0(6) . . ?
C29 C30 C25 120.3(8) . . ?
C36 C31 N3 122.3(6) . . ?
C36 C31 C32 115.0(6) . . ?
N3 C31 C32 122.7(6) . . ?
C33 C32 F26 120.1(6) . . ?
C33 C32 C31 122.4(7) . . ?
F26 C32 C31 117.5(6) . . ?
C32 C33 F27 120.5(7) . . ?
C32 C33 C34 120.2(7) . . ?
F27 C33 C34 119.2(6) . . ?
F28 C34 C33 121.3(6) . . ?
F28 C34 C35 119.2(7) . . ?
C33 C34 C35 119.5(6) . . ?
F29 C35 C36 123.3(7) . . ?
F29 C35 C34 118.3(6) . . ?
C36 C35 C34 118.4(7) . . ?
C31 C36 C35 124.5(7) . . ?
C31 C36 F30 118.2(6) . . ?
C35 C36 F30 117.3(7) . . ?
N2 Ga1 N1 122.8(2) . . ?
N2 Ga1 N3 123.0(2) . . ?
N1 Ga1 N3 114.3(2) . . ?
C7 N1 C1 116.9(5) . . ?
C7 N1 Ga1 122.3(4) . . ?
C1 N1 Ga1 120.7(4) . . ?
C19 N2 C13 115.6(5) . . ?
C19 N2 Ga1 123.2(5) . . ?
C13 N2 Ga1 121.0(4) . . ?
C31 N3 C25 119.3(5) . . ?
C31 N3 Ga1 118.0(4) . . ?
C25 N3 Ga1 122.5(4) . . ?

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
C6 C1 C2 F1 178.9(6) . . . . ?
N1 C1 C2 F1 -6.0(9) . . . . ?
C6 C1 C2 C3 -0.9(10) . . . . ?
N1 C1 C2 C3 174.3(6) . . . . ?
F1 C2 C3 C4 -176.8(7) . . . . ?
C1 C2 C3 C4 2.9(11) . . . . ?
F1 C2 C3 F2 -1.1(10) . . . . ?
C1 C2 C3 F2 178.6(6) . . . . ?
F2 C3 C4 F3 4.0(11) . . . . ?
C2 C3 C4 F3 179.6(6) . . . . ?
F2 C3 C4 C5 -177.8(6) . . . . ?
C2 C3 C4 C5 -2.2(11) . . . . ?
C3 C4 C5 F4 -177.0(7) . . . . ?
F3 C4 C5 F4 1.3(10) . . . . ?
C3 C4 C5 C6 -0.6(11) . . . . ?
F3 C4 C5 C6 177.7(6) . . . . ?
C2 C1 C6 F5 178.3(6) . . . . ?
N1 C1 C6 F5 3.3(11) . . . . ?
C2 C1 C6 C5 -2.0(11) . . . . ?
N1 C1 C6 C5 -176.9(7) . . . . ?
F4 C5 C6 C1 179.0(7) . . . . ?
C4 C5 C6 C1 2.7(12) . . . . ?
F4 C5 C6 F5 -1.2(11) . . . . ?
C4 C5 C6 F5 -177.5(6) . . . . ?
C12 C7 C8 F6 178.2(6) . . . . ?
N1 C7 C8 F6 2.4(10) . . . . ?
C12 C7 C8 C9 -0.7(10) . . . . ?
N1 C7 C8 C9 -176.4(6) . . . . ?
F6 C8 C9 F7 1.7(10) . . . . ?
C7 C8 C9 F7 -179.4(6) . . . . ?
F6 C8 C9 C10 -178.7(6) . . . . ?
C7 C8 C9 C10 0.2(11) . . . . ?
F7 C9 C10 C11 -179.1(7) . . . . ?
C8 C9 C10 C11 1.3(11) . . . . ?
F7 C9 C10 F8 -0.7(10) . . . . ?
C8 C9 C10 F8 179.8(6) . . . . ?
F8 C10 C11 F9 0.5(11) . . . . ?
C9 C10 C11 F9 178.9(6) . . . . ?
F8 C10 C11 C12 179.3(6) . . . . ?
C9 C10 C11 C12 -2.2(11) . . . . ?
C10 C11 C12 F10 179.0(6) . . . . ?
F9 C11 C12 F10 -2.1(11) . . . . ?
C10 C11 C12 C7 1.7(11) . . . . ?
F9 C11 C12 C7 -179.4(6) . . . . ?
C8 C7 C12 F10 -177.6(6) . . . . ?
N1 C7 C12 F10 -1.8(10) . . . . ?
C8 C7 C12 C11 -0.3(10) . . . . ?
N1 C7 C12 C11 175.6(7) . . . . ?
C18 C13 C14 F11 -177.7(5) . . . . ?
N2 C13 C14 F11 -3.9(9) . . . . ?
C18 C13 C14 C15 1.5(10) . . . . ?
N2 C13 C14 C15 175.3(6) . . . . ?
C13 C14 C15 F12 -179.6(6) . . . . ?
F11 C14 C15 F12 -0.4(10) . . . . ?
C13 C14 C15 C16 -1.3(11) . . . . ?
F11 C14 C15 C16 177.9(6) . . . . ?
F12 C15 C16 C17 179.5(7) . . . . ?
C14 C15 C16 C17 1.2(11) . . . . ?
F12 C15 C16 F13 -3.3(11) . . . . ?
C14 C15 C16 F13 178.4(6) . . . . ?
F13 C16 C17 F14 4.5(11) . . . . ?
C15 C16 C17 F14 -178.4(6) . . . . ?
F13 C16 C17 C18 -178.5(6) . . . . ?
C15 C16 C17 C18 -1.4(11) . . . . ?
C14 C13 C18 F15 177.0(6) . . . . ?
N2 C13 C18 F15 3.4(9) . . . . ?
C14 C13 C18 C17 -1.7(9) . . . . ?
N2 C13 C18 C17 -175.3(6) . . . . ?
F14 C17 C18 F15 -0.1(9) . . . . ?
C16 C17 C18 F15 -177.1(6) . . . . ?
F14 C17 C18 C13 178.7(6) . . . . ?
C16 C17 C18 C13 1.7(10) . . . . ?
C24 C19 C20 F16 179.9(6) . . . . ?
N2 C19 C20 F16 2.7(10) . . . . ?
C24 C19 C20 C21 1.4(10) . . . . ?
N2 C19 C20 C21 -175.7(6) . . . . ?
F16 C20 C21 F17 0.8(9) . . . . ?
C19 C20 C21 F17 179.3(6) . . . . ?
F16 C20 C21 C22 -178.1(6) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
F17 C21 C22 F18 0.7(10) . . . . ?
C20 C21 C22 F18 179.6(6) . . . . ?
F17 C21 C22 C23 -179.6(6) . . . . ?
C20 C21 C22 C23 -0.7(10) . . . . ?
F18 C22 C23 F19 -1.0(10) . . . . ?
C21 C22 C23 F19 179.3(6) . . . . ?
F18 C22 C23 C24 178.8(6) . . . . ?
C21 C22 C23 C24 -0.9(11) . . . . ?
F19 C23 C24 F20 -0.4(10) . . . . ?
C22 C23 C24 F20 179.7(6) . . . . ?
F19 C23 C24 C19 -177.3(6) . . . . ?
C22 C23 C24 C19 2.8(11) . . . . ?
C20 C19 C24 F20 -180.0(6) . . . . ?
N2 C19 C24 F20 -2.8(10) . . . . ?
C20 C19 C24 C23 -3.0(10) . . . . ?
N2 C19 C24 C23 174.2(6) . . . . ?
C30 C25 C26 C27 2.4(10) . . . . ?
N3 C25 C26 C27 -179.4(6) . . . . ?
C30 C25 C26 F21 -178.0(6) . . . . ?
N3 C25 C26 F21 0.2(9) . . . . ?
F21 C26 C27 F22 -3.7(9) . . . . ?
C25 C26 C27 F22 176.0(6) . . . . ?
F21 C26 C27 C28 179.5(6) . . . . ?
C25 C26 C27 C28 -0.8(10) . . . . ?
F22 C27 C28 F23 2.7(10) . . . . ?
C26 C27 C28 F23 179.5(6) . . . . ?
F22 C27 C28 C29 -177.0(6) . . . . ?
C26 C27 C28 C29 -0.1(10) . . . . ?
F23 C28 C29 F24 2.1(10) . . . . ?
C27 C28 C29 F24 -178.2(6) . . . . ?
F23 C28 C29 C30 179.7(6) . . . . ?
C27 C28 C29 C30 -0.7(11) . . . . ?
C28 C29 C30 F25 -177.3(6) . . . . ?
F24 C29 C30 F25 0.2(10) . . . . ?
C28 C29 C30 C25 2.4(11) . . . . ?
F24 C29 C30 C25 179.9(6) . . . . ?
C26 C25 C30 F25 176.6(6) . . . . ?
N3 C25 C30 F25 -1.6(10) . . . . ?
C26 C25 C30 C29 -3.1(10) . . . . ?
N3 C25 C30 C29 178.7(6) . . . . ?
C36 C31 C32 C33 1.0(10) . . . . ?
N3 C31 C32 C33 -178.5(7) . . . . ?
C36 C31 C32 F26 177.8(6) . . . . ?
N3 C31 C32 F26 -1.7(10) . . . . ?
F26 C32 C33 F27 3.4(10) . . . . ?
C31 C32 C33 F27 -179.9(6) . . . . ?
F26 C32 C33 C34 -176.9(6) . . . . ?
C31 C32 C33 C34 -0.2(11) . . . . ?
C32 C33 C34 F28 -179.1(6) . . . . ?
F27 C33 C34 F28 0.6(10) . . . . ?
C32 C33 C34 C35 0.3(11) . . . . ?
F27 C33 C34 C35 180.0(6) . . . . ?
F28 C34 C35 F29 -1.4(10) . . . . ?
C33 C34 C35 F29 179.2(6) . . . . ?
F28 C34 C35 C36 178.2(6) . . . . ?
C33 C34 C35 C36 -1.2(10) . . . . ?
N3 C31 C36 C35 177.5(7) . . . . ?
C32 C31 C36 C35 -2.0(10) . . . . ?
N3 C31 C36 F30 -0.9(10) . . . . ?
C32 C31 C36 F30 179.6(6) . . . . ?
F29 C35 C36 C31 -178.3(6) . . . . ?
C34 C35 C36 C31 2.2(11) . . . . ?
F29 C35 C36 F30 0.1(10) . . . . ?
C34 C35 C36 F30 -179.4(6) . . . . ?
C8 C7 N1 C1 -46.6(10) . . . . ?
C12 C7 N1 C1 137.9(7) . . . . ?
C8 C7 N1 Ga1 129.3(6) . . . . ?
C12 C7 N1 Ga1 -46.2(9) . . . . ?
C6 C1 N1 C7 -60.8(10) . . . . ?
C2 C1 N1 C7 124.5(7) . . . . ?
C6 C1 N1 Ga1 123.3(7) . . . . ?
C2 C1 N1 Ga1 -51.5(8) . . . . ?
N2 Ga1 N1 C7 -22.2(7) . . . . ?
N3 Ga1 N1 C7 159.2(5) . . . . ?
N2 Ga1 N1 C1 153.5(5) . . . . ?
N3 Ga1 N1 C1 -25.1(6) . . . . ?
C20 C19 N2 C13 -53.8(9) . . . . ?
C24 C19 N2 C13 129.2(7) . . . . ?
C20 C19 N2 Ga1 130.3(6) . . . . ?
C24 C19 N2 Ga1 -46.7(8) . . . . ?
C14 C13 N2 C19 129.0(6) . . . . ?
C18 C13 N2 C19 -57.7(8) . . . . ?
C14 C13 N2 Ga1 -55.0(8) . . . . ?
C18 C13 N2 Ga1 118.3(6) . . . . ?
N1 Ga1 N2 C19 172.6(5) . . . . ?
N3 Ga1 N2 C19 -8.9(6) . . . . ?
N1 Ga1 N2 C13 -3.1(6) . . . . ?
N3 Ga1 N2 C13 175.5(5) . . . . ?
C36 C31 N3 C25 126.2(7) . . . . ?
C32 C31 N3 C25 -54.4(9) . . . . ?
C36 C31 N3 Ga1 -48.8(8) . . . . ?
C32 C31 N3 Ga1 130.7(6) . . . . ?
C26 C25 N3 C31 134.1(7) . . . . ?
C30 C25 N3 C31 -47.9(9) . . . . ?
C26 C25 N3 Ga1 -51.2(8) . . . . ?
C30 C25 N3 Ga1 126.9(6) . . . . ?
N2 Ga1 N3 C31 156.0(5) . . . . ?
N1 Ga1 N3 C31 -25.3(6) . . . . ?
N2 Ga1 N3 C25 -18.8(6) . . . . ?
N1 Ga1 N3 C25 159.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.88
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.991
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.108
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_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_den216
_database_code_depnum_ccdc_archive 'CCDC 1557073'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
'Department of ChemistryUniversity of AnywhereSometownSomewhere, UK'

_chemical_name_common            
' Cesiumtris(decafluordiphenylamide)fluoroaluminate'

_chemical_melting_point          ?

_chemical_formula_moiety         'C36 Al F31 N3, 3(C7 H8), Cs'

_chemical_formula_sum            'C57 H24 Al Cs F31 N3'

_chemical_formula_weight         1499.68



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'
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'
Cs Cs -0.3680 2.1192 '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 1 21/c 1'

_symmetry_space_group_name_Hall  '-P 2ybc'




loop_

_symmetry_equiv_pos_as_xyz




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



_cell_length_a                   13.0294(5)

_cell_length_b                   26.0373(7)

_cell_length_c                   16.8481(6)

_cell_angle_alpha                90.00

_cell_angle_beta                 92.421(3)

_cell_angle_gamma                90.00

_cell_volume                     5710.6(3)

_cell_formula_units_Z            4

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    45290

_cell_measurement_theta_min      1.2

_cell_measurement_theta_max      26



_exptl_crystal_description       irregular

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.54

_exptl_crystal_size_mid          0.39

_exptl_crystal_size_min          0.11

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.744

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2936

_exptl_absorpt_coefficient_mu    0.808

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.6968

_exptl_absorpt_correction_T_max  0.8482

_exptl_absorpt_process_details   
;

[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;



_exptl_special_details           
;

?
;



_diffrn_ambient_temperature      193(2)

_diffrn_radiation_wavelength     0.71069

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            44417

_diffrn_reflns_av_R_equivalents  0.0308

_diffrn_reflns_av_sigmaI/netI    0.0263

_diffrn_reflns_limit_h_min       -15

_diffrn_reflns_limit_h_max       14

_diffrn_reflns_limit_k_min       -31

_diffrn_reflns_limit_k_max       31

_diffrn_reflns_limit_l_min       -20

_diffrn_reflns_limit_l_max       20

_diffrn_reflns_theta_min         1.44

_diffrn_reflns_theta_max         25.99

_reflns_number_total             11041

_reflns_number_gt                7773

_reflns_threshold_expression     >2σ(I)



_computing_data_collection       'STOE EXPOSE'

_computing_cell_refinement       'STOE CELL'
_computing_data_reduction        'STOE INTEGRATE'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    
;
K. Brandenburg, H. Putz: 
Diamond - Crystal and Molecular Structure Visualization v3.2i, 
Crystal Impact GbR, Bonn, Germany, 2012
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'



_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 > 2σ(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)+(0.0818P)²+6.7257P] 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         11041

_refine_ls_number_parameters     802

_refine_ls_number_restraints     0

_refine_ls_R_factor_all          0.0828

_refine_ls_R_factor_gt           0.0601

_refine_ls_wR_factor_ref         0.1779

_refine_ls_wR_factor_gt          0.1657

_refine_ls_goodness_of_fit_ref   1.097

_refine_ls_restrained_S_all      1.097

_refine_ls_shift/su_max          0.002

_refine_ls_shift/su_mean         0.000



loop_

_atom_site_label

_atom_site_type_symbol

_atom_site_fract_x

_atom_site_fract_y

_atom_site_fract_z

_atom_site_U_iso_or_equiv

_atom_site_adp_type

_atom_site_occupancy

_atom_site_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group





















































































































C1 C 0.7612(3) 0.57596(15) 0.0766(2) 0.0429(9) Uani 1 1 d . . .
C2 C 0.7034(4) 0.62042(17) 0.0786(2) 0.0533(10) Uani 1 1 d . . .
C3 C 0.7289(5) 0.66376(18) 0.0361(3) 0.0744(16) Uani 1 1 d . . .
C4 C 0.8125(6) 0.6633(2) -0.0105(3) 0.0787(18) Uani 1 1 d . . .
C5 C 0.8714(5) 0.6201(2) -0.0134(3) 0.0708(15) Uani 1 1 d . . .
C6 C 0.8461(4) 0.57736(17) 0.0294(2) 0.0521(10) Uani 1 1 d . . .
C7 C 0.7106(3) 0.49012(14) 0.06137(19) 0.0368(8) Uani 1 1 d . . .
C8 C 0.6404(3) 0.49638(15) -0.0029(2) 0.0413(8) Uani 1 1 d . . .
C9 C 0.6187(3) 0.45820(17) -0.0570(2) 0.0462(9) Uani 1 1 d . . .
C10 C 0.6626(4) 0.41107(16) -0.0487(2) 0.0493(10) Uani 1 1 d . . .
C11 C 0.7327(4) 0.40296(16) 0.0140(2) 0.0492(10) Uani 1 1 d . . .
C12 C 0.7555(3) 0.44194(15) 0.0671(2) 0.0424(8) Uani 1 1 d . . .
C13 C 0.8620(3) 0.51562(15) 0.3617(2) 0.0406(8) Uani 1 1 d . . .
C14 C 0.8054(3) 0.48576(16) 0.4113(2) 0.0447(9) Uani 1 1 d . . .
C15 C 0.8097(3) 0.49146(19) 0.4930(2) 0.0519(10) Uani 1 1 d . . .
C16 C 0.8740(3) 0.5270(2) 0.5278(2) 0.0544(11) Uani 1 1 d . . .
C17 C 0.9344(3) 0.55635(19) 0.4811(2) 0.0533(11) Uani 1 1 d . . .
C18 C 0.9284(3) 0.55081(17) 0.3994(2) 0.0467(9) Uani 1 1 d . . .
C19 C 0.9433(3) 0.50114(16) 0.2410(2) 0.0413(8) Uani 1 1 d . . .
C20 C 0.9937(3) 0.53554(17) 0.1946(2) 0.0482(9) Uani 1 1 d . . .
C21 C 1.0844(3) 0.5235(2) 0.1598(2) 0.0559(11) Uani 1 1 d . . .
C22 C 1.1282(3) 0.4761(2) 0.1725(2) 0.0561(11) Uani 1 1 d . . .
C23 C 1.0812(3) 0.44091(18) 0.2180(2) 0.0526(10) Uani 1 1 d . . .
C24 C 0.9895(3) 0.45325(17) 0.2516(2) 0.0457(9) Uani 1 1 d . . .
C25 C 0.6926(3) 0.59518(15) 0.3440(2) 0.0427(8) Uani 1 1 d . . .
C26 C 0.7600(3) 0.63209(16) 0.3202(2) 0.0487(9) Uani 1 1 d . . .
C27 C 0.8092(4) 0.66610(18) 0.3726(3) 0.0597(11) Uani 1 1 d . . .
C28 C 0.7883(4) 0.66383(19) 0.4518(3) 0.0666(13) Uani 1 1 d . . .
C29 C 0.7197(4) 0.62872(19) 0.4775(3) 0.0589(11) Uani 1 1 d . . .
C30 C 0.6729(3) 0.59482(17) 0.4245(2) 0.0496(10) Uani 1 1 d . . .
C31 C 0.5390(3) 0.55701(16) 0.2929(2) 0.0427(8) Uani 1 1 d . . .
C32 C 0.4837(3) 0.51348(18) 0.3118(2) 0.0517(10) Uani 1 1 d . . .
C33 C 0.3772(4) 0.5130(2) 0.3104(3) 0.0620(13) Uani 1 1 d . . .
C34 C 0.3231(3) 0.5572(2) 0.2946(3) 0.0641(14) Uani 1 1 d . . .
C35 C 0.3751(4) 0.6012(2) 0.2785(3) 0.0628(13) Uani 1 1 d . . .
C36 C 0.4812(3) 0.60084(18) 0.2772(2) 0.0525(10) Uani 1 1 d . . .
C101 C 0.9631(4) 0.23765(17) 0.2922(3) 0.0899(18) Uani 1 1 d G . .
C102 C 0.9825(3) 0.28618(15) 0.2619(3) 0.095(2) Uani 1 1 d G . .
H102 H 1.0344 0.3071 0.2864 0.114 Uiso 1 1 calc R . .
C103 C 0.9259(4) 0.30404(15) 0.1957(3) 0.105(2) Uani 1 1 d G . .
H103 H 0.9391 0.3372 0.1750 0.126 Uiso 1 1 calc R . .
C104 C 0.8499(5) 0.2734(2) 0.1599(3) 0.154(4) Uani 1 1 d G . .
H104 H 0.8112 0.2856 0.1147 0.185 Uiso 1 1 calc R . .
C105 C 0.8305(5) 0.2248(2) 0.1902(4) 0.204(7) Uani 1 1 d G . .
H105 H 0.7786 0.2039 0.1657 0.245 Uiso 1 1 calc R . .
C106 C 0.8871(5) 0.20697(16) 0.2563(3) 0.145(4) Uani 1 1 d G . .
H106 H 0.8738 0.1738 0.2770 0.174 Uiso 1 1 calc R . .
C107 C 1.0259(7) 0.2167(3) 0.3603(6) 0.132(3) Uani 1 1 d . . .
H10A H 1.0773 0.2421 0.3780 0.198 Uiso 1 1 calc R . .
H10B H 1.0606 0.1853 0.3438 0.198 Uiso 1 1 calc R . .
H10C H 0.9813 0.2087 0.4040 0.198 Uiso 1 1 calc R . .
C201 C 0.7487(6) 0.2997(4) 0.4662(5) 0.181(7) Uani 1 1 d G . .
C202 C 0.6871(11) 0.3394(3) 0.4921(4) 0.192(7) Uani 1 1 d G . .
H202 H 0.7172 0.3677 0.5201 0.231 Uiso 1 1 calc R . .
C203 C 0.5814(10) 0.3377(4) 0.4771(5) 0.223(9) Uani 1 1 d G . .
H203 H 0.5393 0.3648 0.4948 0.268 Uiso 1 1 calc R . .
C204 C 0.5374(6) 0.2964(5) 0.4361(6) 0.198(7) Uani 1 1 d G . .
H204 H 0.4652 0.2952 0.4259 0.238 Uiso 1 1 calc R . .
C205 C 0.5990(8) 0.2567(3) 0.4102(5) 0.176(6) Uani 1 1 d G . .
H205 H 0.5688 0.2284 0.3822 0.211 Uiso 1 1 calc R . .
C206 C 0.7046(8) 0.2584(3) 0.4252(5) 0.167(5) Uani 1 1 d G . .
H206 H 0.7467 0.2312 0.4075 0.201 Uiso 1 1 calc R . .
C207 C 0.8568(14) 0.3023(7) 0.4836(12) 0.272(9) Uani 1 1 d . . .
H20A H 0.8901 0.2720 0.4617 0.408 Uiso 1 1 calc R . .
H20B H 0.8699 0.3032 0.5413 0.408 Uiso 1 1 calc R . .
H20C H 0.8847 0.3334 0.4598 0.408 Uiso 1 1 calc R . .
C301 C 0.3879(4) 0.3014(2) 0.2196(3) 0.098(2) Uani 1 1 d G . .
C302 C 0.3859(5) 0.3543(2) 0.2085(5) 0.187(7) Uani 1 1 d G . .
H302 H 0.3420 0.3750 0.2387 0.225 Uiso 1 1 calc R . .
C303 C 0.4482(7) 0.3768(3) 0.1532(6) 0.260(12) Uani 1 1 d G . .
H303 H 0.4468 0.4129 0.1456 0.312 Uiso 1 1 calc R . .
C304 C 0.5123(6) 0.3464(5) 0.1091(4) 0.226(11) Uani 1 1 d G . .
H304 H 0.5549 0.3618 0.0713 0.271 Uiso 1 1 calc R . .
C305 C 0.5143(5) 0.2935(4) 0.1202(4) 0.242(11) Uani 1 1 d G . .
H305 H 0.5582 0.2727 0.0900 0.291 Uiso 1 1 calc R . .
C306 C 0.4521(5) 0.2710(2) 0.1755(4) 0.124(3) Uani 1 1 d G . .
H306 H 0.4534 0.2348 0.1831 0.149 Uiso 1 1 calc R . .
C307 C 0.3181(11) 0.2779(8) 0.2738(8) 0.264(10) Uani 1 1 d . . .
H30A H 0.3247 0.2405 0.2713 0.396 Uiso 1 1 calc R . .
H30B H 0.2474 0.2878 0.2587 0.396 Uiso 1 1 calc R . .
H30C H 0.3351 0.2896 0.3281 0.396 Uiso 1 1 calc R . .
N1 N 0.7340(2) 0.53001(12) 0.11629(16) 0.0378(7) Uani 1 1 d . . .
N2 N 0.8500(2) 0.51269(12) 0.27794(16) 0.0396(7) Uani 1 1 d . . .
N3 N 0.6478(2) 0.55830(12) 0.29108(17) 0.0407(7) Uani 1 1 d . . .
F1 F 0.65954(18) 0.46023(8) 0.21711(12) 0.0450(5) Uani 1 1 d . . .
F2 F 0.6178(2) 0.62148(11) 0.11910(16) 0.0663(7) Uani 1 1 d . . .
F3 F 0.6691(4) 0.70595(11) 0.0397(2) 0.1034(13) Uani 1 1 d . . .
F4 F 0.8368(4) 0.70467(13) -0.0527(2) 0.1237(17) Uani 1 1 d . . .
F5 F 0.9561(3) 0.61922(15) -0.05712(18) 0.0976(12) Uani 1 1 d . . .
F6 F 0.9056(2) 0.53545(11) 0.02423(14) 0.0603(6) Uani 1 1 d . . .
F8 F 0.59153(19) 0.54146(9) -0.01303(13) 0.0526(6) Uani 1 1 d . . .
F9 F 0.5504(2) 0.46751(11) -0.11808(13) 0.0624(7) Uani 1 1 d . . .
F10 F 0.6412(3) 0.37333(11) -0.10049(15) 0.0724(8) Uani 1 1 d . . .
F11 F 0.7801(3) 0.35727(10) 0.02191(17) 0.0722(8) Uani 1 1 d . . .
F12 F 0.82588(19) 0.43204(9) 0.12606(13) 0.0537(6) Uani 1 1 d . . .
F14 F 0.7424(2) 0.44907(10) 0.38036(13) 0.0561(6) Uani 1 1 d . . .
F15 F 0.7516(2) 0.46142(12) 0.53767(14) 0.0713(8) Uani 1 1 d . . .
F16 F 0.8796(2) 0.53304(13) 0.60683(13) 0.0739(8) Uani 1 1 d . . .
F17 F 0.9980(2) 0.59180(12) 0.51425(15) 0.0718(8) Uani 1 1 d . . .
F18 F 0.98622(19) 0.58170(10) 0.35605(14) 0.0580(6) Uani 1 1 d . . .
F20 F 0.9561(2) 0.58300(10) 0.18393(14) 0.0589(6) Uani 1 1 d . . .
F21 F 1.1319(2) 0.55874(13) 0.11629(17) 0.0784(9) Uani 1 1 d . . .
F22 F 1.2195(2) 0.46496(14) 0.14123(17) 0.0770(9) Uani 1 1 d . . .
F23 F 1.1244(2) 0.39464(12) 0.23131(18) 0.0728(8) Uani 1 1 d . . .
F24 F 0.94351(19) 0.41765(9) 0.29541(14) 0.0552(6) Uani 1 1 d . . .
F26 F 0.7822(2) 0.63563(10) 0.24289(14) 0.0589(6) Uani 1 1 d . . .
F27 F 0.8755(3) 0.70043(11) 0.34642(19) 0.0834(9) Uani 1 1 d . . .
F28 F 0.8374(3) 0.69522(12) 0.50427(19) 0.0926(11) Uani 1 1 d . . .
F29 F 0.7013(3) 0.62554(13) 0.55524(15) 0.0808(9) Uani 1 1 d . . .
F30 F 0.6101(2) 0.55905(11) 0.45338(14) 0.0603(6) Uani 1 1 d . . .
F32 F 0.5323(2) 0.47037(10) 0.33506(16) 0.0628(7) Uani 1 1 d . . .
F33 F 0.3279(2) 0.46969(14) 0.3278(2) 0.0858(10) Uani 1 1 d . . .
F34 F 0.2201(2) 0.55750(17) 0.29483(17) 0.0916(11) Uani 1 1 d . . .
F35 F 0.3236(3) 0.64503(14) 0.26360(19) 0.0895(11) Uani 1 1 d . . .
F36 F 0.5282(2) 0.64500(10) 0.26008(17) 0.0651(7) Uani 1 1 d . . .
Al1 Al 0.72261(8) 0.51681(4) 0.22422(6) 0.0360(2) Uani 1 1 d . . .
Cs1 Cs 0.67840(5) 0.356402(15) 0.27453(3) 0.1209(3) Uani 1 1 d . . .






_geom_special_details            
;

 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell s.u.'s are taken

 into account individually in the estimation of s.u.'s in distances, angles

 and torsion angles; correlations between s.u.'s in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.382(6) . ?
C1 C6 1.390(6) . ?
C1 N1 1.422(5) . ?
C2 F2 1.332(5) . ?
C2 C3 1.384(7) . ?
C3 F3 1.350(6) . ?
C3 C4 1.370(9) . ?
C4 F4 1.335(6) . ?
C4 C5 1.363(9) . ?
C5 F5 1.352(6) . ?
C5 C6 1.375(7) . ?
C6 F6 1.344(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.397(5) . ?
C7 N1 1.416(4) . ?
C8 F8 1.343(4) . ?
C8 C9 1.370(5) . ?
C9 F9 1.353(4) . ?
C9 C10 1.359(6) . ?
C10 F10 1.336(4) . ?
C10 C11 1.383(6) . ?
C11 F11 1.344(5) . ?
C11 C12 1.377(5) . ?
C12 F12 1.348(4) . ?
C13 C14 1.377(6) . ?
C13 C18 1.394(6) . ?
C13 N2 1.416(4) . ?
C14 F14 1.350(5) . ?
C14 C15 1.383(5) . ?
C15 F15 1.342(5) . ?
C15 C16 1.364(6) . ?
C16 F16 1.340(4) . ?
C16 C17 1.368(7) . ?
C17 F17 1.346(5) . ?
C17 C18 1.384(5) . ?
C18 F18 1.339(5) . ?
C19 C20 1.374(6) . ?
C19 C24 1.393(6) . ?
C19 N2 1.421(5) . ?
C20 F20 1.339(5) . ?
C20 C21 1.377(6) . ?
C21 F21 1.341(5) . ?
C21 C22 1.373(7) . ?
C22 F22 1.353(5) . ?
C22 C23 1.357(7) . ?
C23 F23 1.345(5) . ?
C23 C24 1.382(6) . ?
C24 F24 1.341(5) . ?
C25 C26 1.374(6) . ?
C25 C30 1.391(6) . ?
C25 N3 1.419(5) . ?
C26 F26 1.349(5) . ?
C26 C27 1.388(6) . ?
C27 F27 1.331(6) . ?
C27 C28 1.374(7) . ?
C28 F28 1.346(5) . ?
C28 C29 1.363(8) . ?
C29 F29 1.344(5) . ?
C29 C30 1.379(6) . ?
C30 F30 1.345(5) . ?
C31 C36 1.386(6) . ?
C31 C32 1.387(6) . ?
C31 N3 1.420(5) . ?
C32 F32 1.339(5) . ?
C32 C33 1.387(6) . ?
C33 F33 1.336(6) . ?
C33 C34 1.370(8) . ?
C34 F34 1.341(5) . ?
C34 C35 1.364(8) . ?
C35 F35 1.343(6) . ?
C35 C36 1.383(7) . ?
C36 F36 1.340(5) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C101 C107 1.486(8) . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 C207 1.428(18) . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C207 H20A 0.9800 . ?
C207 H20B 0.9800 . ?
C207 H20C 0.9800 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 C307 1.451(12) . ?
C302 C303 1.3900 . ?
C302 H302 0.9500 . ?
C303 C304 1.3900 . ?
C303 H303 0.9500 . ?
C304 C305 1.3900 . ?
C304 H304 0.9500 . ?
C305 C306 1.3900 . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
C307 H30A 0.9800 . ?
C307 H30B 0.9800 . ?
C307 H30C 0.9800 . ?
N1 Al1 1.863(3) . ?
N2 Al1 1.860(3) . ?
N3 Al1 1.865(3) . ?
F1 Al1 1.689(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



































































































































































































C2 C1 C6 116.0(4) . . ?
C2 C1 N1 123.1(4) . . ?
C6 C1 N1 120.7(4) . . ?
F2 C2 C1 119.9(4) . . ?
F2 C2 C3 118.2(5) . . ?
C1 C2 C3 121.9(5) . . ?
F3 C3 C4 120.5(5) . . ?
F3 C3 C2 119.2(6) . . ?
C4 C3 C2 120.2(5) . . ?
F4 C4 C5 119.9(6) . . ?
F4 C4 C3 120.7(6) . . ?
C5 C4 C3 119.4(4) . . ?
F5 C5 C4 120.5(5) . . ?
F5 C5 C6 119.4(6) . . ?
C4 C5 C6 120.1(5) . . ?
F6 C6 C5 118.1(4) . . ?
F6 C6 C1 119.4(4) . . ?
C5 C6 C1 122.5(5) . . ?
C12 C7 C8 114.8(3) . . ?
C12 C7 N1 122.7(3) . . ?
C8 C7 N1 122.5(3) . . ?
F8 C8 C9 117.8(3) . . ?
F8 C8 C7 119.5(3) . . ?
C9 C8 C7 122.8(4) . . ?
F9 C9 C10 120.1(4) . . ?
F9 C9 C8 119.1(4) . . ?
C10 C9 C8 120.8(3) . . ?
F10 C10 C9 121.4(4) . . ?
F10 C10 C11 120.0(4) . . ?
C9 C10 C11 118.6(4) . . ?
F11 C11 C12 120.1(4) . . ?
F11 C11 C10 119.8(4) . . ?
C12 C11 C10 120.1(4) . . ?
F12 C12 C11 117.4(4) . . ?
F12 C12 C7 119.7(3) . . ?
C11 C12 C7 122.9(3) . . ?
C14 C13 C18 115.7(3) . . ?
C14 C13 N2 122.3(3) . . ?
C18 C13 N2 121.9(3) . . ?
F14 C14 C13 119.9(3) . . ?
F14 C14 C15 117.2(4) . . ?
C13 C14 C15 122.9(4) . . ?
F15 C15 C16 120.3(3) . . ?
F15 C15 C14 119.8(4) . . ?
C16 C15 C14 119.9(4) . . ?
F16 C16 C15 120.9(4) . . ?
F16 C16 C17 119.8(4) . . ?
C15 C16 C17 119.3(3) . . ?
F17 C17 C16 120.2(4) . . ?
F17 C17 C18 119.5(4) . . ?
C16 C17 C18 120.3(4) . . ?
F18 C18 C17 118.1(4) . . ?
F18 C18 C13 120.0(3) . . ?
C17 C18 C13 121.9(4) . . ?
C20 C19 C24 116.3(4) . . ?
C20 C19 N2 123.3(4) . . ?
C24 C19 N2 120.4(3) . . ?
F20 C20 C19 119.8(4) . . ?
F20 C20 C21 117.9(4) . . ?
C19 C20 C21 122.3(4) . . ?
F21 C21 C22 120.1(4) . . ?
F21 C21 C20 120.1(5) . . ?
C22 C21 C20 119.7(4) . . ?
F22 C22 C23 120.0(5) . . ?
F22 C22 C21 119.9(4) . . ?
C23 C22 C21 120.1(4) . . ?
F23 C23 C22 120.2(4) . . ?
F23 C23 C24 120.2(4) . . ?
C22 C23 C24 119.6(4) . . ?
F24 C24 C23 118.6(4) . . ?
F24 C24 C19 119.3(4) . . ?
C23 C24 C19 122.1(4) . . ?
C26 C25 C30 115.9(4) . . ?
C26 C25 N3 122.8(3) . . ?
C30 C25 N3 121.3(4) . . ?
F26 C26 C25 119.7(3) . . ?
F26 C26 C27 117.3(4) . . ?
C25 C26 C27 123.0(4) . . ?
F27 C27 C28 120.6(4) . . ?
F27 C27 C26 120.4(4) . . ?
C28 C27 C26 119.0(4) . . ?
F28 C28 C29 119.9(5) . . ?
F28 C28 C27 120.2(5) . . ?
C29 C28 C27 119.9(4) . . ?
F29 C29 C28 119.9(4) . . ?
F29 C29 C30 120.0(5) . . ?
C28 C29 C30 120.1(4) . . ?
F30 C30 C29 117.9(4) . . ?
F30 C30 C25 119.8(4) . . ?
C29 C30 C25 122.2(4) . . ?
C36 C31 C32 115.7(4) . . ?
C36 C31 N3 120.7(4) . . ?
C32 C31 N3 123.6(4) . . ?
F32 C32 C33 117.2(4) . . ?
F32 C32 C31 120.6(4) . . ?
C33 C32 C31 122.2(5) . . ?
F33 C33 C34 120.2(4) . . ?
F33 C33 C32 119.7(5) . . ?
C34 C33 C32 120.1(5) . . ?
F34 C34 C35 120.1(5) . . ?
F34 C34 C33 120.7(5) . . ?
C35 C34 C33 119.2(4) . . ?
F35 C35 C34 120.1(5) . . ?
F35 C35 C36 119.6(5) . . ?
C34 C35 C36 120.2(5) . . ?
F36 C36 C35 117.7(4) . . ?
F36 C36 C31 119.9(4) . . ?
C35 C36 C31 122.5(5) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C107 121.0(5) . . ?
C106 C101 C107 118.9(5) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C207 118.6(12) . . ?
C206 C201 C207 121.4(12) . . ?
C201 C202 C203 120.0 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C204 C205 C206 120.0 . . ?
C204 C205 H205 120.0 . . ?
C206 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C206 H206 120.0 . . ?
C201 C207 H20A 109.5 . . ?
C201 C207 H20B 109.5 . . ?
H20A C207 H20B 109.5 . . ?
C201 C207 H20C 109.5 . . ?
H20A C207 H20C 109.5 . . ?
H20B C207 H20C 109.5 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 C307 119.6(10) . . ?
C306 C301 C307 120.3(10) . . ?
C303 C302 C301 120.0 . . ?
C303 C302 H302 120.0 . . ?
C301 C302 H302 120.0 . . ?
C302 C303 C304 120.0 . . ?
C302 C303 H303 120.0 . . ?
C304 C303 H303 120.0 . . ?
C305 C304 C303 120.0 . . ?
C305 C304 H304 120.0 . . ?
C303 C304 H304 120.0 . . ?
C304 C305 C306 120.0 . . ?
C304 C305 H305 120.0 . . ?
C306 C305 H305 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H306 120.0 . . ?
C301 C306 H306 120.0 . . ?
C301 C307 H30A 109.5 . . ?
C301 C307 H30B 109.5 . . ?
H30A C307 H30B 109.5 . . ?
C301 C307 H30C 109.5 . . ?
H30A C307 H30C 109.5 . . ?
H30B C307 H30C 109.5 . . ?
C7 N1 C1 111.2(3) . . ?
C7 N1 Al1 118.6(2) . . ?
C1 N1 Al1 130.2(2) . . ?
C13 N2 C19 112.8(3) . . ?
C13 N2 Al1 122.7(2) . . ?
C19 N2 Al1 124.2(2) . . ?
C25 N3 C31 112.8(3) . . ?
C25 N3 Al1 124.0(3) . . ?
C31 N3 Al1 123.2(2) . . ?
F1 Al1 N2 113.94(14) . . ?
F1 Al1 N1 98.64(12) . . ?
N2 Al1 N1 112.31(14) . . ?
F1 Al1 N3 106.43(14) . . ?
N2 Al1 N3 102.59(14) . . ?
N1 Al1 N3 123.22(15) . . ?



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


















































































































































































































C6 C1 C2 F2 176.6(4) . . . . ?
N1 C1 C2 F2 0.1(6) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
N1 C1 C2 C3 -176.6(4) . . . . ?
F2 C2 C3 F3 2.7(7) . . . . ?
C1 C2 C3 F3 179.5(4) . . . . ?
F2 C2 C3 C4 -175.8(4) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
F3 C3 C4 F4 0.5(8) . . . . ?
C2 C3 C4 F4 179.0(5) . . . . ?
F3 C3 C4 C5 -179.7(5) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
F4 C4 C5 F5 1.8(8) . . . . ?
C3 C4 C5 F5 -178.1(5) . . . . ?
F4 C4 C5 C6 -179.4(5) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
F5 C5 C6 F6 -1.8(6) . . . . ?
C4 C5 C6 F6 179.4(4) . . . . ?
F5 C5 C6 C1 178.8(4) . . . . ?
C4 C5 C6 C1 0.1(7) . . . . ?
C2 C1 C6 F6 -179.7(3) . . . . ?
N1 C1 C6 F6 -3.1(5) . . . . ?
C2 C1 C6 C5 -0.3(6) . . . . ?
N1 C1 C6 C5 176.2(4) . . . . ?
C12 C7 C8 F8 179.1(3) . . . . ?
N1 C7 C8 F8 -1.0(5) . . . . ?
C12 C7 C8 C9 -1.0(6) . . . . ?
N1 C7 C8 C9 178.9(4) . . . . ?
F8 C8 C9 F9 0.6(6) . . . . ?
C7 C8 C9 F9 -179.4(3) . . . . ?
F8 C8 C9 C10 -177.6(4) . . . . ?
C7 C8 C9 C10 2.4(6) . . . . ?
F9 C9 C10 F10 1.0(6) . . . . ?
C8 C9 C10 F10 179.2(4) . . . . ?
F9 C9 C10 C11 179.4(4) . . . . ?
C8 C9 C10 C11 -2.4(6) . . . . ?
F10 C10 C11 F11 0.9(6) . . . . ?
C9 C10 C11 F11 -177.5(4) . . . . ?
F10 C10 C11 C12 179.4(4) . . . . ?
C9 C10 C11 C12 1.0(6) . . . . ?
F11 C11 C12 F12 -0.2(6) . . . . ?
C10 C11 C12 F12 -178.8(4) . . . . ?
F11 C11 C12 C7 178.9(4) . . . . ?
C10 C11 C12 C7 0.4(6) . . . . ?
C8 C7 C12 F12 178.8(3) . . . . ?
N1 C7 C12 F12 -1.1(6) . . . . ?
C8 C7 C12 C11 -0.4(6) . . . . ?
N1 C7 C12 C11 179.7(4) . . . . ?
C18 C13 C14 F14 -177.1(3) . . . . ?
N2 C13 C14 F14 5.9(6) . . . . ?
C18 C13 C14 C15 2.9(6) . . . . ?
N2 C13 C14 C15 -174.0(4) . . . . ?
F14 C14 C15 F15 -0.7(6) . . . . ?
C13 C14 C15 F15 179.3(4) . . . . ?
F14 C14 C15 C16 178.3(4) . . . . ?
C13 C14 C15 C16 -1.8(7) . . . . ?
F15 C15 C16 F16 -0.8(7) . . . . ?
C14 C15 C16 F16 -179.8(4) . . . . ?
F15 C15 C16 C17 178.4(4) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
F16 C16 C17 F17 -1.1(7) . . . . ?
C15 C16 C17 F17 179.7(4) . . . . ?
F16 C16 C17 C18 -179.3(4) . . . . ?
C15 C16 C17 C18 1.5(7) . . . . ?
F17 C17 C18 F18 -0.6(6) . . . . ?
C16 C17 C18 F18 177.6(4) . . . . ?
F17 C17 C18 C13 -178.4(4) . . . . ?
C16 C17 C18 C13 -0.2(7) . . . . ?
C14 C13 C18 F18 -179.7(4) . . . . ?
N2 C13 C18 F18 -2.7(6) . . . . ?
C14 C13 C18 C17 -1.9(6) . . . . ?
N2 C13 C18 C17 175.0(4) . . . . ?
C24 C19 C20 F20 -177.6(3) . . . . ?
N2 C19 C20 F20 1.6(6) . . . . ?
C24 C19 C20 C21 0.4(6) . . . . ?
N2 C19 C20 C21 179.6(4) . . . . ?
F20 C20 C21 F21 -0.6(6) . . . . ?
C19 C20 C21 F21 -178.7(4) . . . . ?
F20 C20 C21 C22 176.9(4) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
F21 C21 C22 F22 0.3(6) . . . . ?
C20 C21 C22 F22 -177.2(4) . . . . ?
F21 C21 C22 C23 178.5(4) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
F22 C22 C23 F23 -0.9(6) . . . . ?
C21 C22 C23 F23 -179.2(4) . . . . ?
F22 C22 C23 C24 178.0(4) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
F23 C23 C24 F24 -2.1(6) . . . . ?
C22 C23 C24 F24 179.0(4) . . . . ?
F23 C23 C24 C19 178.4(3) . . . . ?
C22 C23 C24 C19 -0.6(6) . . . . ?
C20 C19 C24 F24 -179.1(3) . . . . ?
N2 C19 C24 F24 1.7(5) . . . . ?
C20 C19 C24 C23 0.5(5) . . . . ?
N2 C19 C24 C23 -178.7(3) . . . . ?
C30 C25 C26 F26 -179.0(4) . . . . ?
N3 C25 C26 F26 3.1(6) . . . . ?
C30 C25 C26 C27 2.3(6) . . . . ?
N3 C25 C26 C27 -175.7(4) . . . . ?
F26 C26 C27 F27 -0.2(7) . . . . ?
C25 C26 C27 F27 178.6(4) . . . . ?
F26 C26 C27 C28 179.7(4) . . . . ?
C25 C26 C27 C28 -1.5(7) . . . . ?
F27 C27 C28 F28 -2.3(8) . . . . ?
C26 C27 C28 F28 177.8(5) . . . . ?
F27 C27 C28 C29 179.5(5) . . . . ?
C26 C27 C28 C29 -0.4(8) . . . . ?
F28 C28 C29 F29 0.0(8) . . . . ?
C27 C28 C29 F29 178.2(5) . . . . ?
F28 C28 C29 C30 -176.9(5) . . . . ?
C27 C28 C29 C30 1.4(8) . . . . ?
F29 C29 C30 F30 -0.4(7) . . . . ?
C28 C29 C30 F30 176.4(4) . . . . ?
F29 C29 C30 C25 -177.3(4) . . . . ?
C28 C29 C30 C25 -0.5(7) . . . . ?
C26 C25 C30 F30 -178.1(4) . . . . ?
N3 C25 C30 F30 -0.1(6) . . . . ?
C26 C25 C30 C29 -1.3(6) . . . . ?
N3 C25 C30 C29 176.7(4) . . . . ?
C36 C31 C32 F32 -173.9(3) . . . . ?
N3 C31 C32 F32 4.6(6) . . . . ?
C36 C31 C32 C33 3.8(6) . . . . ?
N3 C31 C32 C33 -177.8(4) . . . . ?
F32 C32 C33 F33 -3.5(6) . . . . ?
C31 C32 C33 F33 178.8(4) . . . . ?
F32 C32 C33 C34 173.7(4) . . . . ?
C31 C32 C33 C34 -4.0(6) . . . . ?
F33 C33 C34 F34 -1.2(6) . . . . ?
C32 C33 C34 F34 -178.5(4) . . . . ?
F33 C33 C34 C35 178.7(4) . . . . ?
C32 C33 C34 C35 1.5(6) . . . . ?
F34 C34 C35 F35 0.6(6) . . . . ?
C33 C34 C35 F35 -179.3(4) . . . . ?
F34 C34 C35 C36 -179.2(4) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
F35 C35 C36 F36 -0.6(6) . . . . ?
C34 C35 C36 F36 179.2(4) . . . . ?
F35 C35 C36 C31 179.3(4) . . . . ?
C34 C35 C36 C31 -0.9(6) . . . . ?
C32 C31 C36 F36 178.5(3) . . . . ?
N3 C31 C36 F36 0.0(6) . . . . ?
C32 C31 C36 C35 -1.3(6) . . . . ?
N3 C31 C36 C35 -179.9(4) . . . . ?
C106 C101 C102 C103 0.0 . . . . ?
C107 C101 C102 C103 176.9(7) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C101 0.0 . . . . ?
C102 C101 C106 C105 0.0 . . . . ?
C107 C101 C106 C105 -177.0(7) . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C207 C201 C202 C203 -179.1(10) . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C207 C201 C206 C205 179.1(11) . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C307 C301 C302 C303 -176.2(8) . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C307 C301 C306 C305 176.2(8) . . . . ?
C12 C7 N1 C1 128.2(4) . . . . ?
C8 C7 N1 C1 -51.7(5) . . . . ?
C12 C7 N1 Al1 -53.2(4) . . . . ?
C8 C7 N1 Al1 126.9(3) . . . . ?
C2 C1 N1 C7 115.0(4) . . . . ?
C6 C1 N1 C7 -61.3(4) . . . . ?
C2 C1 N1 Al1 -63.3(5) . . . . ?
C6 C1 N1 Al1 120.4(4) . . . . ?
C14 C13 N2 C19 -123.4(4) . . . . ?
C18 C13 N2 C19 59.9(5) . . . . ?
C14 C13 N2 Al1 50.6(5) . . . . ?
C18 C13 N2 Al1 -126.1(4) . . . . ?
C20 C19 N2 C13 -111.7(4) . . . . ?
C24 C19 N2 C13 67.5(4) . . . . ?
C20 C19 N2 Al1 74.4(4) . . . . ?
C24 C19 N2 Al1 -106.4(4) . . . . ?
C26 C25 N3 C31 -126.8(4) . . . . ?
C30 C25 N3 C31 55.3(5) . . . . ?
C26 C25 N3 Al1 51.8(5) . . . . ?
C30 C25 N3 Al1 -126.1(4) . . . . ?
C36 C31 N3 C25 57.2(5) . . . . ?
C32 C31 N3 C25 -121.2(4) . . . . ?
C36 C31 N3 Al1 -121.4(3) . . . . ?
C32 C31 N3 Al1 60.1(5) . . . . ?
C13 N2 Al1 F1 -84.9(3) . . . . ?
C19 N2 Al1 F1 88.4(3) . . . . ?
C13 N2 Al1 N1 164.0(3) . . . . ?
C19 N2 Al1 N1 -22.7(4) . . . . ?
C13 N2 Al1 N3 29.7(3) . . . . ?
C19 N2 Al1 N3 -157.0(3) . . . . ?
C7 N1 Al1 F1 -12.0(3) . . . . ?
C1 N1 Al1 F1 166.3(3) . . . . ?
C7 N1 Al1 N2 108.4(3) . . . . ?
C1 N1 Al1 N2 -73.3(4) . . . . ?
C7 N1 Al1 N3 -128.1(3) . . . . ?
C1 N1 Al1 N3 50.1(4) . . . . ?
C25 N3 Al1 F1 146.5(3) . . . . ?
C31 N3 Al1 F1 -35.1(3) . . . . ?
C25 N3 Al1 N2 26.5(3) . . . . ?
C31 N3 Al1 N2 -155.0(3) . . . . ?
C25 N3 Al1 N1 -101.2(3) . . . . ?
C31 N3 Al1 N1 77.3(3) . . . . ?



_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.999

_refine_diff_density_max         1.245

_refine_diff_density_min         -2.580

_refine_diff_density_rms         0.069

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
####################################################################### 
# 
# 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_jfk577_0m
_database_code_depnum_ccdc_archive 'CCDC 1557075'
_audit_update_record             
;
2017-06-19 deposited with the CCDC.
2017-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Department of ChemistryUniversity of AnywhereSometownSomewhere, UK'
_chemical_name_common            
Tetraphenylarsoniumtris(decafluordiphenylamide)chlorogallate
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 Cl F30 Ga N3), 2(C24 H20 As), C5 H12 '
_chemical_formula_sum            'C125 H52 As2 Cl2 F60 Ga2 N6 '
_chemical_formula_weight         3137.91

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'
F F 0.0171 0.0103 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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                   11.2887(5)
_cell_length_b                   13.9044(7)
_cell_length_c                   20.9274(11)
_cell_angle_alpha                98.126(2)
_cell_angle_beta                 103.279(2)
_cell_angle_gamma                111.8210(10)
_cell_volume                     2873.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    56414
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      27.17

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8474
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
Department of Chemistry
University of Anywhere
Sometown
Somewhere, UK
;

_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  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55879
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.00
_reflns_number_total             12537
_reflns_number_gt                9304
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_cell_refinement       'APEX2 v2012.10-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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 > 2σ(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)+(0.0486P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12537
_refine_ls_number_parameters     913
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.008
_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
As1 As 0.13859(3) 0.10052(2) 0.647186(14) 0.01307(8) Uani 1 1 d . . .
Ga1 Ga 0.95161(3) 0.32294(2) 0.218344(15) 0.01163(8) Uani 1 1 d . . .
Cl1 Cl 0.95707(7) 0.18125(6) 0.25070(4) 0.02234(17) Uani 1 1 d . . .
F1 F 1.10811(17) 0.42677(14) 0.06332(9) 0.0245(4) Uani 1 1 d . . .
F2 F 1.21349(18) 0.32955(17) -0.01189(9) 0.0347(5) Uani 1 1 d . . .
F3 F 1.33514(18) 0.20881(16) 0.03963(10) 0.0342(5) Uani 1 1 d . . .
F4 F 1.35409(18) 0.19168(16) 0.16989(11) 0.0352(5) Uani 1 1 d . . .
F5 F 1.24838(17) 0.28779(15) 0.24516(9) 0.0264(4) Uani 1 1 d . . .
F6 F 0.95291(16) 0.51407(14) 0.14541(9) 0.0248(4) Uani 1 1 d . . .
F7 F 1.0514(2) 0.72814(16) 0.18146(10) 0.0376(5) Uani 1 1 d . . .
F8 F 1.3119(2) 0.84648(15) 0.25824(10) 0.0409(5) Uani 1 1 d . . .
F9 F 1.47133(18) 0.74756(16) 0.29926(10) 0.0388(5) Uani 1 1 d . . .
F10 F 1.37079(17) 0.53267(15) 0.26791(10) 0.0292(4) Uani 1 1 d . . .
F11 F 0.70939(17) 0.07254(14) 0.04461(9) 0.0269(4) Uani 1 1 d . . .
F12 F 0.51433(18) -0.11652(14) 0.03415(9) 0.0294(4) Uani 1 1 d . . .
F13 F 0.37924(18) -0.14133(15) 0.12710(9) 0.0343(5) Uani 1 1 d . . .
F14 F 0.44507(19) 0.03070(15) 0.23191(9) 0.0360(5) Uani 1 1 d . . .
F15 F 0.64251(18) 0.21781(14) 0.24426(9) 0.0266(4) Uani 1 1 d . . .
F16 F 0.58629(15) 0.33304(14) 0.13599(8) 0.0206(4) Uani 1 1 d . . .
F17 F 0.52795(17) 0.42766(14) 0.03710(9) 0.0252(4) Uani 1 1 d . . .
F18 F 0.64552(17) 0.43343(15) -0.06302(9) 0.0304(5) Uani 1 1 d . . .
F19 F 0.82906(18) 0.34907(15) -0.06046(9) 0.0288(4) Uani 1 1 d . . .
F20 F 0.88965(16) 0.25715(14) 0.03969(9) 0.0237(4) Uani 1 1 d . . .
F21 F 0.78618(16) 0.50285(13) 0.22166(8) 0.0197(4) Uani 1 1 d . . .
F22 F 0.55484(16) 0.47373(15) 0.24754(10) 0.0296(4) Uani 1 1 d . . .
F23 F 0.50473(16) 0.39884(15) 0.35644(10) 0.0311(5) Uani 1 1 d . . .
F24 F 0.68614(18) 0.34688(16) 0.43652(9) 0.0319(5) Uani 1 1 d . . .
F25 F 0.91097(17) 0.36398(15) 0.40557(8) 0.0254(4) Uani 1 1 d . . .
F26 F 1.17208(16) 0.37810(14) 0.36159(8) 0.0228(4) Uani 1 1 d . . .
F27 F 1.40932(16) 0.52655(16) 0.44301(9) 0.0295(4) Uani 1 1 d . . .
F28 F 1.46162(16) 0.73843(15) 0.46508(9) 0.0298(5) Uani 1 1 d . . .
F29 F 1.26702(17) 0.79730(14) 0.40525(9) 0.0259(4) Uani 1 1 d . . .
F30 F 1.02812(15) 0.64966(13) 0.32415(8) 0.0189(4) Uani 1 1 d . . .
N1 N 1.1047(2) 0.40205(19) 0.19288(12) 0.0157(5) Uani 1 1 d . . .
N2 N 0.7820(2) 0.25590(19) 0.14897(11) 0.0151(5) Uani 1 1 d . . .
N3 N 0.9667(2) 0.43116(19) 0.29250(11) 0.0123(5) Uani 1 1 d . . .
C17 C 0.3549(3) 0.3308(3) 0.83062(16) 0.0277(8) Uani 1 1 d . . .
H11 H 0.4076 0.4059 0.8452 0.033 Uiso 1 1 calc R . .
C1 C 0.1352(3) 0.2031(2) 0.59556(13) 0.0137(6) Uani 1 1 d . . .
C2 C 0.2548(3) 0.2782(2) 0.59156(14) 0.0164(6) Uani 1 1 d . . .
H5 H 0.3382 0.2786 0.6144 0.020 Uiso 1 1 calc R . .
C3 C 0.2513(3) 0.3520(2) 0.55416(14) 0.0191(6) Uani 1 1 d . . .
H4 H 0.3322 0.4031 0.5510 0.023 Uiso 1 1 calc R . .
C4 C 0.1287(3) 0.3510(2) 0.52113(15) 0.0197(6) Uani 1 1 d . . .
H3 H 0.1261 0.4019 0.4955 0.024 Uiso 1 1 calc R . .
C5 C 0.0106(3) 0.2766(2) 0.52540(14) 0.0194(6) Uani 1 1 d . . .
H2 H -0.0727 0.2764 0.5026 0.023 Uiso 1 1 calc R . .
C6 C 0.0131(3) 0.2022(2) 0.56276(14) 0.0161(6) Uani 1 1 d . . .
H1 H -0.0679 0.1511 0.5658 0.019 Uiso 1 1 calc R . .
C7 C 0.2324(3) 0.0256(2) 0.61420(14) 0.0141(6) Uani 1 1 d . . .
C8 C 0.2648(3) -0.0440(3) 0.64875(15) 0.0223(7) Uani 1 1 d . . .
H10 H 0.2398 -0.0548 0.6884 0.027 Uiso 1 1 calc R . .
C9 C 0.3341(3) -0.0974(3) 0.62469(16) 0.0257(7) Uani 1 1 d . . .
H6 H 0.3560 -0.1455 0.6479 0.031 Uiso 1 1 calc R . .
C10 C 0.3714(3) -0.0814(3) 0.56742(15) 0.0224(7) Uani 1 1 d . . .
H9 H 0.4193 -0.1181 0.5515 0.027 Uiso 1 1 calc R . .
C11 C 0.3392(3) -0.0121(2) 0.53312(15) 0.0196(6) Uani 1 1 d . . .
H7 H 0.3651 -0.0013 0.4937 0.023 Uiso 1 1 calc R . .
C12 C 0.2697(3) 0.0412(2) 0.55605(14) 0.0172(6) Uani 1 1 d . . .
H8 H 0.2473 0.0886 0.5323 0.021 Uiso 1 1 calc R . .
C13 C 0.2223(3) 0.1718(2) 0.74107(14) 0.0167(6) Uani 1 1 d . . .
C14 C 0.2015(3) 0.1110(3) 0.78829(15) 0.0256(7) Uani 1 1 d . . .
H15 H 0.1486 0.0359 0.7738 0.031 Uiso 1 1 calc R . .
C15 C 0.2595(3) 0.1618(3) 0.85667(16) 0.0295(8) Uani 1 1 d . . .
H14 H 0.2470 0.1214 0.8895 0.035 Uiso 1 1 calc R . .
C16 C 0.3353(3) 0.2713(3) 0.87745(15) 0.0275(8) Uani 1 1 d . . .
H13 H 0.3742 0.3056 0.9245 0.033 Uiso 1 1 calc R . .
C18 C 0.2972(3) 0.2806(3) 0.76167(15) 0.0221(7) Uani 1 1 d . . .
H12 H 0.3096 0.3214 0.7290 0.027 Uiso 1 1 calc R . .
C19 C -0.0400(3) 0.0027(2) 0.63815(14) 0.0155(6) Uani 1 1 d . . .
C20 C -0.0920(3) -0.1021(2) 0.60125(14) 0.0176(6) Uani 1 1 d . . .
H20 H -0.0408 -0.1262 0.5783 0.021 Uiso 1 1 calc R . .
C21 C -0.2202(3) -0.1721(3) 0.59795(15) 0.0222(7) Uani 1 1 d . . .
H16 H -0.2568 -0.2447 0.5731 0.027 Uiso 1 1 calc R . .
C22 C -0.2939(3) -0.1362(3) 0.63076(17) 0.0271(7) Uani 1 1 d . . .
H17 H -0.3814 -0.1841 0.6286 0.033 Uiso 1 1 calc R . .
C23 C -0.2416(4) -0.0313(3) 0.6668(2) 0.0380(9) Uani 1 1 d . . .
H18 H -0.2937 -0.0069 0.6888 0.046 Uiso 1 1 calc R . .
C24 C -0.1136(3) 0.0392(3) 0.67121(18) 0.0302(8) Uani 1 1 d . . .
H19 H -0.0770 0.1115 0.6966 0.036 Uiso 1 1 calc R . .
C25 C 1.1669(3) 0.3555(2) 0.15553(15) 0.0175(6) Uani 1 1 d . . .
C26 C 1.1656(3) 0.3672(2) 0.09005(15) 0.0188(6) Uani 1 1 d . . .
C27 C 1.2211(3) 0.3188(3) 0.05162(15) 0.0235(7) Uani 1 1 d . . .
C28 C 1.2823(3) 0.2577(3) 0.07780(16) 0.0248(7) Uani 1 1 d . . .
C29 C 1.2897(3) 0.2472(3) 0.14272(17) 0.0235(7) Uani 1 1 d . . .
C30 C 1.2333(3) 0.2963(2) 0.18102(15) 0.0191(6) Uani 1 1 d . . .
C31 C 1.1572(3) 0.5151(2) 0.20549(14) 0.0161(6) Uani 1 1 d . . .
C32 C 1.0814(3) 0.5699(2) 0.18454(14) 0.0187(6) Uani 1 1 d . . .
C33 C 1.1313(3) 0.6804(3) 0.20173(16) 0.0235(7) Uani 1 1 d . . .
C34 C 1.2627(4) 0.7391(2) 0.23961(16) 0.0277(8) Uani 1 1 d . . .
C35 C 1.3429(3) 0.6890(3) 0.25944(16) 0.0243(7) Uani 1 1 d . . .
C36 C 1.2913(3) 0.5791(2) 0.24347(15) 0.0201(7) Uani 1 1 d . . .
C37 C 0.6831(3) 0.1542(2) 0.14451(14) 0.0146(6) Uani 1 1 d . . .
C38 C 0.6458(3) 0.0649(2) 0.09183(14) 0.0179(6) Uani 1 1 d . . .
C39 C 0.5452(3) -0.0330(2) 0.08567(15) 0.0203(7) Uani 1 1 d . . .
C40 C 0.4771(3) -0.0456(2) 0.13291(15) 0.0211(7) Uani 1 1 d . . .
C41 C 0.5114(3) 0.0398(3) 0.18553(15) 0.0214(7) Uani 1 1 d . . .
C42 C 0.6133(3) 0.1370(2) 0.19130(14) 0.0169(6) Uani 1 1 d . . .
C43 C 0.7460(3) 0.2984(2) 0.09345(14) 0.0153(6) Uani 1 1 d . . .
C44 C 0.6509(3) 0.3393(2) 0.08903(14) 0.0163(6) Uani 1 1 d . . .
C45 C 0.6189(3) 0.3860(2) 0.03804(15) 0.0187(6) Uani 1 1 d . . .
C46 C 0.6795(3) 0.3904(2) -0.01229(15) 0.0221(7) Uani 1 1 d . . .
C47 C 0.7712(3) 0.3480(3) -0.01066(14) 0.0203(7) Uani 1 1 d . . .
C48 C 0.8033(3) 0.3015(2) 0.04106(15) 0.0178(6) Uani 1 1 d . . .
C49 C 0.8534(3) 0.4302(2) 0.31084(14) 0.0135(6) Uani 1 1 d . . .
C50 C 0.7618(3) 0.4602(2) 0.27328(14) 0.0145(6) Uani 1 1 d . . .
C51 C 0.6434(3) 0.4472(2) 0.28705(15) 0.0174(6) Uani 1 1 d . . .
C52 C 0.6170(3) 0.4086(2) 0.34147(16) 0.0207(7) Uani 1 1 d . . .
C53 C 0.7085(3) 0.3827(2) 0.38184(15) 0.0202(7) Uani 1 1 d . . .
C54 C 0.8247(3) 0.3931(2) 0.36629(14) 0.0163(6) Uani 1 1 d . . .
C55 C 1.0905(3) 0.5077(2) 0.33879(13) 0.0135(6) Uani 1 1 d . . .
C56 C 1.1923(3) 0.4809(2) 0.37064(14) 0.0163(6) Uani 1 1 d . . .
C57 C 1.3157(3) 0.5570(3) 0.41277(14) 0.0203(7) Uani 1 1 d . . .
C58 C 1.3413(3) 0.6637(3) 0.42463(15) 0.0213(7) Uani 1 1 d . . .
C59 C 1.2426(3) 0.6932(2) 0.39553(14) 0.0180(6) Uani 1 1 d . . .
C60 C 1.1199(3) 0.6164(2) 0.35354(14) 0.0150(6) Uani 1 1 d . . .
C100 C -0.004(3) 0.0131(17) 0.9561(11) 0.059(6) Uani 0.50 1 d PU A -1
H10A H -0.0245 -0.0586 0.9287 0.070 Uiso 0.50 1 calc PR A -1
H10B H 0.0882 0.0609 0.9580 0.070 Uiso 0.50 1 calc PR A -1
C101 C -0.101(3) 0.055(2) 0.9173(11) 0.117(10) Uani 0.50 1 d PU A -1
H10C H -0.1903 0.0170 0.9216 0.175 Uiso 0.50 1 calc PR A -1
H10D H -0.1059 0.0414 0.8693 0.175 Uiso 0.50 1 calc PR A -1
H10E H -0.0684 0.1315 0.9365 0.175 Uiso 0.50 1 calc PR A -1
C102 C 0.0916(11) -0.0409(9) 1.1337(6) 0.065(3) Uani 0.50 1 d PU A -1
H10F H 0.0920 0.0259 1.1566 0.097 Uiso 0.50 1 calc PR A -1
H10G H 0.1709 -0.0489 1.1585 0.097 Uiso 0.50 1 calc PR A -1
H10H H 0.0105 -0.1015 1.1327 0.097 Uiso 0.50 1 calc PR A -1
C099 C -0.002(3) 0.0046(18) 1.0240(11) 0.053(5) Uani 0.50 1 d PU A -1
H09A H -0.0945 -0.0424 1.0221 0.064 Uiso 0.50 1 calc PR A -1
H09B H 0.0196 0.0765 1.0515 0.064 Uiso 0.50 1 calc PR A -1
C098 C 0.0935(14) -0.0380(11) 1.0625(9) 0.048(3) Uani 0.50 1 d PU A -1
H09C H 0.0699 -0.1113 1.0366 0.058 Uiso 0.50 1 calc PR A -1
H09D H 0.1860 0.0074 1.0639 0.058 Uiso 0.50 1 calc PR A -1


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
As1 C13 1.907(3) . ?
As1 C7 1.907(3) . ?
As1 C19 1.914(3) . ?
As1 C1 1.913(3) . ?
Ga1 N1 1.912(2) . ?
Ga1 N2 1.912(2) . ?
Ga1 N3 1.931(2) . ?
Ga1 Cl1 2.1890(8) . ?
F1 C26 1.336(3) . ?
F2 C27 1.345(3) . ?
F3 C28 1.350(3) . ?
F4 C29 1.341(4) . ?
F5 C30 1.341(3) . ?
F6 C32 1.347(3) . ?
F7 C33 1.335(4) . ?
F8 C34 1.344(4) . ?
F9 C35 1.355(3) . ?
F10 C36 1.341(4) . ?
F11 C38 1.342(3) . ?
F12 C39 1.344(3) . ?
F13 C40 1.344(3) . ?
F14 C41 1.348(3) . ?
F15 C42 1.343(3) . ?
F16 C44 1.346(3) . ?
F17 C45 1.351(3) . ?
F18 C46 1.340(3) . ?
F19 C47 1.350(3) . ?
F20 C48 1.337(3) . ?
F21 C50 1.339(3) . ?
F22 C51 1.342(3) . ?
F23 C52 1.337(3) . ?
F24 C53 1.350(3) . ?
F25 C54 1.344(3) . ?
F26 C56 1.339(3) . ?
F27 C57 1.341(3) . ?
F28 C58 1.347(3) . ?
F29 C59 1.344(3) . ?
F30 C60 1.346(3) . ?
N1 C25 1.404(4) . ?
N1 C31 1.418(4) . ?
N2 C37 1.413(3) . ?
N2 C43 1.421(3) . ?
N3 C49 1.413(3) . ?
N3 C55 1.416(3) . ?
C17 C16 1.374(5) . ?
C17 C18 1.392(4) . ?
C17 H11 0.9500 . ?
C1 C6 1.386(4) . ?
C1 C2 1.396(4) . ?
C2 C3 1.382(4) . ?
C2 H5 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H3 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H2 0.9500 . ?
C6 H1 0.9500 . ?
C7 C8 1.390(4) . ?
C7 C12 1.395(4) . ?
C8 C9 1.387(4) . ?
C8 H10 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H6 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H9 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H7 0.9500 . ?
C12 H8 0.9500 . ?
C13 C18 1.374(4) . ?
C13 C14 1.393(4) . ?
C14 C15 1.384(4) . ?
C14 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C15 H14 0.9500 . ?
C16 H13 0.9500 . ?
C18 H12 0.9500 . ?
C19 C20 1.379(4) . ?
C19 C24 1.381(4) . ?
C20 C21 1.391(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(4) . ?
C21 H16 0.9500 . ?
C22 C23 1.374(5) . ?
C22 H17 0.9500 . ?
C23 C24 1.385(4) . ?
C23 H18 0.9500 . ?
C24 H19 0.9500 . ?
C25 C30 1.387(4) . ?
C25 C26 1.400(4) . ?
C26 C27 1.373(4) . ?
C27 C28 1.376(5) . ?
C28 C29 1.373(5) . ?
C29 C30 1.384(4) . ?
C31 C32 1.382(4) . ?
C31 C36 1.401(4) . ?
C32 C33 1.384(4) . ?
C33 C34 1.368(5) . ?
C34 C35 1.362(5) . ?
C35 C36 1.375(4) . ?
C37 C42 1.385(4) . ?
C37 C38 1.395(4) . ?
C38 C39 1.376(4) . ?
C39 C40 1.377(4) . ?
C40 C41 1.366(4) . ?
C41 C42 1.377(4) . ?
C43 C44 1.382(4) . ?
C43 C48 1.393(4) . ?
C44 C45 1.372(4) . ?
C45 C46 1.378(4) . ?
C46 C47 1.364(5) . ?
C47 C48 1.383(4) . ?
C49 C50 1.379(4) . ?
C49 C54 1.391(4) . ?
C50 C51 1.384(4) . ?
C51 C52 1.373(4) . ?
C52 C53 1.369(4) . ?
C53 C54 1.384(4) . ?
C55 C60 1.392(4) . ?
C55 C56 1.393(4) . ?
C56 C57 1.384(4) . ?
C57 C58 1.374(5) . ?
C58 C59 1.371(4) . ?
C59 C60 1.381(4) . ?
C100 C099 1.441(15) . ?
C100 C101 1.54(4) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C102 C098 1.50(2) . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C099 C098 1.54(3) . ?
C099 H09A 0.9900 . ?
C099 H09B 0.9900 . ?
C098 H09C 0.9900 . ?
C098 H09D 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
C13 As1 C7 111.87(12) . . ?
C13 As1 C19 106.70(12) . . ?
C7 As1 C19 110.32(12) . . ?
C13 As1 C1 109.62(12) . . ?
C7 As1 C1 107.87(12) . . ?
C19 As1 C1 110.49(12) . . ?
N1 Ga1 N2 117.39(10) . . ?
N1 Ga1 N3 99.93(10) . . ?
N2 Ga1 N3 115.66(10) . . ?
N1 Ga1 Cl1 113.90(8) . . ?
N2 Ga1 Cl1 98.83(7) . . ?
N3 Ga1 Cl1 111.85(7) . . ?
C25 N1 C31 114.2(2) . . ?
C25 N1 Ga1 124.39(19) . . ?
C31 N1 Ga1 121.20(18) . . ?
C37 N2 C43 112.6(2) . . ?
C37 N2 Ga1 123.28(18) . . ?
C43 N2 Ga1 123.88(18) . . ?
C49 N3 C55 113.9(2) . . ?
C49 N3 Ga1 121.74(17) . . ?
C55 N3 Ga1 123.71(18) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H11 120.1 . . ?
C18 C17 H11 120.1 . . ?
C6 C1 C2 120.7(3) . . ?
C6 C1 As1 119.2(2) . . ?
C2 C1 As1 120.1(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H5 120.2 . . ?
C1 C2 H5 120.2 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H4 120.1 . . ?
C4 C3 H4 120.1 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H3 119.8 . . ?
C3 C4 H3 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H2 119.9 . . ?
C6 C5 H2 119.9 . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 H1 120.4 . . ?
C5 C6 H1 120.4 . . ?
C8 C7 C12 120.0(3) . . ?
C8 C7 As1 119.7(2) . . ?
C12 C7 As1 120.3(2) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H10 120.4 . . ?
C7 C8 H10 120.4 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H6 119.7 . . ?
C8 C9 H6 119.7 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H9 119.9 . . ?
C11 C10 H9 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H7 119.9 . . ?
C10 C11 H7 119.9 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H8 120.1 . . ?
C7 C12 H8 120.1 . . ?
C18 C13 C14 120.9(3) . . ?
C18 C13 As1 120.9(2) . . ?
C14 C13 As1 118.1(2) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H15 120.6 . . ?
C13 C14 H15 120.6 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H14 119.8 . . ?
C14 C15 H14 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H13 119.7 . . ?
C15 C16 H13 119.7 . . ?
C13 C18 C17 119.7(3) . . ?
C13 C18 H12 120.2 . . ?
C17 C18 H12 120.2 . . ?
C20 C19 C24 121.0(3) . . ?
C20 C19 As1 120.8(2) . . ?
C24 C19 As1 118.1(2) . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H16 120.1 . . ?
C20 C21 H16 120.1 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H17 119.8 . . ?
C23 C22 H17 119.8 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H18 119.7 . . ?
C24 C23 H18 119.7 . . ?
C19 C24 C23 118.9(3) . . ?
C19 C24 H19 120.6 . . ?
C23 C24 H19 120.6 . . ?
C30 C25 C26 116.3(3) . . ?
C30 C25 N1 122.4(3) . . ?
C26 C25 N1 121.3(3) . . ?
F1 C26 C27 118.3(3) . . ?
F1 C26 C25 119.6(3) . . ?
C27 C26 C25 122.2(3) . . ?
F2 C27 C26 120.0(3) . . ?
F2 C27 C28 120.2(3) . . ?
C26 C27 C28 119.8(3) . . ?
F3 C28 C29 120.5(3) . . ?
F3 C28 C27 119.8(3) . . ?
C29 C28 C27 119.7(3) . . ?
F4 C29 C28 120.3(3) . . ?
F4 C29 C30 119.7(3) . . ?
C28 C29 C30 120.0(3) . . ?
F5 C30 C29 117.8(3) . . ?
F5 C30 C25 120.3(3) . . ?
C29 C30 C25 121.9(3) . . ?
C32 C31 C36 115.5(3) . . ?
C32 C31 N1 123.7(3) . . ?
C36 C31 N1 120.7(3) . . ?
F6 C32 C31 119.1(3) . . ?
F6 C32 C33 117.8(3) . . ?
C31 C32 C33 123.1(3) . . ?
F7 C33 C34 121.0(3) . . ?
F7 C33 C32 120.0(3) . . ?
C34 C33 C32 119.0(3) . . ?
F8 C34 C35 120.0(3) . . ?
F8 C34 C33 119.8(3) . . ?
C35 C34 C33 120.1(3) . . ?
F9 C35 C34 119.7(3) . . ?
F9 C35 C36 119.8(3) . . ?
C34 C35 C36 120.3(3) . . ?
F10 C36 C35 118.6(3) . . ?
F10 C36 C31 119.5(3) . . ?
C35 C36 C31 121.9(3) . . ?
C42 C37 C38 115.2(2) . . ?
C42 C37 N2 122.1(3) . . ?
C38 C37 N2 122.7(2) . . ?
F11 C38 C39 117.4(3) . . ?
F11 C38 C37 119.9(2) . . ?
C39 C38 C37 122.8(3) . . ?
F12 C39 C38 120.2(3) . . ?
F12 C39 C40 120.0(3) . . ?
C38 C39 C40 119.8(3) . . ?
F13 C40 C41 121.0(3) . . ?
F13 C40 C39 119.9(3) . . ?
C41 C40 C39 119.1(3) . . ?
F14 C41 C40 120.6(3) . . ?
F14 C41 C42 119.1(3) . . ?
C40 C41 C42 120.3(3) . . ?
F15 C42 C41 117.4(2) . . ?
F15 C42 C37 119.7(2) . . ?
C41 C42 C37 122.8(3) . . ?
C44 C43 C48 116.4(3) . . ?
C44 C43 N2 120.9(2) . . ?
C48 C43 N2 122.8(3) . . ?
F16 C44 C45 118.4(3) . . ?
F16 C44 C43 119.2(2) . . ?
C45 C44 C43 122.4(3) . . ?
F17 C45 C44 120.1(3) . . ?
F17 C45 C46 120.0(3) . . ?
C44 C45 C46 120.0(3) . . ?
F18 C46 C47 120.8(3) . . ?
F18 C46 C45 119.9(3) . . ?
C47 C46 C45 119.3(3) . . ?
F19 C47 C46 120.2(3) . . ?
F19 C47 C48 119.5(3) . . ?
C46 C47 C48 120.4(3) . . ?
F20 C48 C47 118.8(3) . . ?
F20 C48 C43 119.6(3) . . ?
C47 C48 C43 121.6(3) . . ?
C50 C49 C54 116.2(2) . . ?
C50 C49 N3 122.4(2) . . ?
C54 C49 N3 121.3(3) . . ?
F21 C50 C49 119.9(2) . . ?
F21 C50 C51 118.2(2) . . ?
C49 C50 C51 121.9(3) . . ?
F22 C51 C52 119.9(3) . . ?
F22 C51 C50 119.8(3) . . ?
C52 C51 C50 120.3(3) . . ?
F23 C52 C53 119.8(3) . . ?
F23 C52 C51 120.8(3) . . ?
C53 C52 C51 119.4(3) . . ?
F24 C53 C52 120.5(3) . . ?
F24 C53 C54 119.8(3) . . ?
C52 C53 C54 119.7(3) . . ?
F25 C54 C53 118.5(3) . . ?
F25 C54 C49 119.2(2) . . ?
C53 C54 C49 122.3(3) . . ?
C60 C55 C56 115.4(3) . . ?
C60 C55 N3 121.5(3) . . ?
C56 C55 N3 123.1(3) . . ?
F26 C56 C57 117.5(3) . . ?
F26 C56 C55 120.0(2) . . ?
C57 C56 C55 122.5(3) . . ?
F27 C57 C58 120.1(3) . . ?
F27 C57 C56 120.0(3) . . ?
C58 C57 C56 119.9(3) . . ?
F28 C58 C59 120.3(3) . . ?
F28 C58 C57 120.4(3) . . ?
C59 C58 C57 119.3(3) . . ?
F29 C59 C58 120.1(3) . . ?
F29 C59 C60 119.7(3) . . ?
C58 C59 C60 120.1(3) . . ?
F30 C60 C59 117.8(3) . . ?
F30 C60 C55 119.5(2) . . ?
C59 C60 C55 122.6(3) . . ?
C099 C100 C101 118.4(14) . . ?
C099 C100 H10A 107.7 . . ?
C101 C100 H10A 107.7 . . ?
C099 C100 H10B 107.7 . . ?
C101 C100 H10B 107.7 . . ?
H10A C100 H10B 107.1 . . ?
C100 C099 C098 118.4(14) . . ?
C100 C099 H09A 107.7 . . ?
C098 C099 H09A 107.7 . . ?
C100 C099 H09B 107.7 . . ?
C098 C099 H09B 107.7 . . ?
H09A C099 H09B 107.1 . . ?
C102 C098 C099 114.8(13) . . ?
C102 C098 H09C 108.6 . . ?
C099 C098 H09C 108.6 . . ?
C102 C098 H09D 108.6 . . ?
C099 C098 H09D 108.6 . . ?
H09C C098 H09D 107.5 . . ?

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
N2 Ga1 N1 C25 -74.4(3) . . . . ?
N3 Ga1 N1 C25 159.7(2) . . . . ?
Cl1 Ga1 N1 C25 40.3(2) . . . . ?
N2 Ga1 N1 C31 99.5(2) . . . . ?
N3 Ga1 N1 C31 -26.3(2) . . . . ?
Cl1 Ga1 N1 C31 -145.7(2) . . . . ?
N1 Ga1 N2 C37 142.0(2) . . . . ?
N3 Ga1 N2 C37 -100.3(2) . . . . ?
Cl1 Ga1 N2 C37 19.2(2) . . . . ?
N1 Ga1 N2 C43 -32.6(3) . . . . ?
N3 Ga1 N2 C43 85.1(2) . . . . ?
Cl1 Ga1 N2 C43 -155.4(2) . . . . ?
N1 Ga1 N3 C49 153.3(2) . . . . ?
N2 Ga1 N3 C49 26.3(2) . . . . ?
Cl1 Ga1 N3 C49 -85.8(2) . . . . ?
N1 Ga1 N3 C55 -36.2(2) . . . . ?
N2 Ga1 N3 C55 -163.3(2) . . . . ?
Cl1 Ga1 N3 C55 84.7(2) . . . . ?
C13 As1 C1 C6 -113.0(2) . . . . ?
C7 As1 C1 C6 125.0(2) . . . . ?
C19 As1 C1 C6 4.3(3) . . . . ?
C13 As1 C1 C2 66.7(3) . . . . ?
C7 As1 C1 C2 -55.4(3) . . . . ?
C19 As1 C1 C2 -176.0(2) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
As1 C1 C2 C3 -180.0(2) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
As1 C1 C6 C5 179.9(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C13 As1 C7 C8 50.9(3) . . . . ?
C19 As1 C7 C8 -67.7(3) . . . . ?
C1 As1 C7 C8 171.6(2) . . . . ?
C13 As1 C7 C12 -128.4(2) . . . . ?
C19 As1 C7 C12 113.0(2) . . . . ?
C1 As1 C7 C12 -7.8(3) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
As1 C7 C8 C9 -179.5(2) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 -0.4(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C7 0.3(4) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
As1 C7 C12 C11 179.1(2) . . . . ?
C7 As1 C13 C18 104.0(3) . . . . ?
C19 As1 C13 C18 -135.3(2) . . . . ?
C1 As1 C13 C18 -15.6(3) . . . . ?
C7 As1 C13 C14 -78.2(3) . . . . ?
C19 As1 C13 C14 42.6(3) . . . . ?
C1 As1 C13 C14 162.2(2) . . . . ?
C18 C13 C14 C15 -0.9(5) . . . . ?
As1 C13 C14 C15 -178.8(3) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C18 C17 C16 C15 0.4(5) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C14 C13 C18 C17 0.9(5) . . . . ?
As1 C13 C18 C17 178.7(2) . . . . ?
C16 C17 C18 C13 -0.6(5) . . . . ?
C13 As1 C19 C20 -132.3(2) . . . . ?
C7 As1 C19 C20 -10.6(3) . . . . ?
C1 As1 C19 C20 108.6(2) . . . . ?
C13 As1 C19 C24 45.9(3) . . . . ?
C7 As1 C19 C24 167.6(2) . . . . ?
C1 As1 C19 C24 -73.2(3) . . . . ?
C24 C19 C20 C21 -0.7(4) . . . . ?
As1 C19 C20 C21 177.5(2) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 -0.8(6) . . . . ?
C20 C19 C24 C23 -0.1(5) . . . . ?
As1 C19 C24 C23 -178.2(3) . . . . ?
C22 C23 C24 C19 0.8(6) . . . . ?
C31 N1 C25 C30 119.3(3) . . . . ?
Ga1 N1 C25 C30 -66.4(3) . . . . ?
C31 N1 C25 C26 -60.3(4) . . . . ?
Ga1 N1 C25 C26 114.0(3) . . . . ?
C30 C25 C26 F1 -177.4(2) . . . . ?
N1 C25 C26 F1 2.3(4) . . . . ?
C30 C25 C26 C27 3.0(4) . . . . ?
N1 C25 C26 C27 -177.3(3) . . . . ?
F1 C26 C27 F2 -1.8(4) . . . . ?
C25 C26 C27 F2 177.8(3) . . . . ?
F1 C26 C27 C28 179.4(3) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
F2 C27 C28 F3 0.2(4) . . . . ?
C26 C27 C28 F3 179.0(3) . . . . ?
F2 C27 C28 C29 179.9(3) . . . . ?
C26 C27 C28 C29 -1.2(5) . . . . ?
F3 C28 C29 F4 2.5(4) . . . . ?
C27 C28 C29 F4 -177.2(3) . . . . ?
F3 C28 C29 C30 -178.9(3) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
F4 C29 C30 F5 1.5(4) . . . . ?
C28 C29 C30 F5 -177.0(3) . . . . ?
F4 C29 C30 C25 179.3(3) . . . . ?
C28 C29 C30 C25 0.8(5) . . . . ?
C26 C25 C30 F5 174.9(3) . . . . ?
N1 C25 C30 F5 -4.8(4) . . . . ?
C26 C25 C30 C29 -2.9(4) . . . . ?
N1 C25 C30 C29 177.4(3) . . . . ?
C25 N1 C31 C32 120.8(3) . . . . ?
Ga1 N1 C31 C32 -53.8(4) . . . . ?
C25 N1 C31 C36 -62.0(4) . . . . ?
Ga1 N1 C31 C36 123.5(2) . . . . ?
C36 C31 C32 F6 177.3(2) . . . . ?
N1 C31 C32 F6 -5.4(4) . . . . ?
C36 C31 C32 C33 -2.6(4) . . . . ?
N1 C31 C32 C33 174.8(3) . . . . ?
F6 C32 C33 F7 2.2(4) . . . . ?
C31 C32 C33 F7 -178.0(3) . . . . ?
F6 C32 C33 C34 -177.9(3) . . . . ?
C31 C32 C33 C34 1.9(5) . . . . ?
F7 C33 C34 F8 1.6(4) . . . . ?
C32 C33 C34 F8 -178.3(3) . . . . ?
F7 C33 C34 C35 -179.6(3) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
F8 C34 C35 F9 1.5(4) . . . . ?
C33 C34 C35 F9 -177.3(3) . . . . ?
F8 C34 C35 C36 176.7(3) . . . . ?
C33 C34 C35 C36 -2.1(5) . . . . ?
F9 C35 C36 F10 -0.2(4) . . . . ?
C34 C35 C36 F10 -175.4(3) . . . . ?
F9 C35 C36 C31 176.6(3) . . . . ?
C34 C35 C36 C31 1.4(5) . . . . ?
C32 C31 C36 F10 177.6(2) . . . . ?
N1 C31 C36 F10 0.2(4) . . . . ?
C32 C31 C36 C35 0.9(4) . . . . ?
N1 C31 C36 C35 -176.5(3) . . . . ?
C43 N2 C37 C42 -115.4(3) . . . . ?
Ga1 N2 C37 C42 69.5(3) . . . . ?
C43 N2 C37 C38 62.6(4) . . . . ?
Ga1 N2 C37 C38 -112.5(3) . . . . ?
C42 C37 C38 F11 -178.5(3) . . . . ?
N2 C37 C38 F11 3.3(4) . . . . ?
C42 C37 C38 C39 1.2(4) . . . . ?
N2 C37 C38 C39 -176.9(3) . . . . ?
F11 C38 C39 F12 0.3(4) . . . . ?
C37 C38 C39 F12 -179.4(3) . . . . ?
F11 C38 C39 C40 179.6(3) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
F12 C39 C40 F13 -0.4(5) . . . . ?
C38 C39 C40 F13 -179.7(3) . . . . ?
F12 C39 C40 C41 179.0(3) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
F13 C40 C41 F14 -1.9(5) . . . . ?
C39 C40 C41 F14 178.8(3) . . . . ?
F13 C40 C41 C42 179.0(3) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
F14 C41 C42 F15 1.0(4) . . . . ?
C40 C41 C42 F15 -179.8(3) . . . . ?
F14 C41 C42 C37 -177.6(3) . . . . ?
C40 C41 C42 C37 1.6(5) . . . . ?
C38 C37 C42 F15 179.5(3) . . . . ?
N2 C37 C42 F15 -2.3(4) . . . . ?
C38 C37 C42 C41 -1.9(4) . . . . ?
N2 C37 C42 C41 176.2(3) . . . . ?
C37 N2 C43 C44 74.9(3) . . . . ?
Ga1 N2 C43 C44 -110.0(3) . . . . ?
C37 N2 C43 C48 -105.1(3) . . . . ?
Ga1 N2 C43 C48 70.0(3) . . . . ?
C48 C43 C44 F16 176.2(2) . . . . ?
N2 C43 C44 F16 -3.9(4) . . . . ?
C48 C43 C44 C45 -3.4(4) . . . . ?
N2 C43 C44 C45 176.5(3) . . . . ?
F16 C44 C45 F17 2.3(4) . . . . ?
C43 C44 C45 F17 -178.0(2) . . . . ?
F16 C44 C45 C46 -177.7(2) . . . . ?
C43 C44 C45 C46 2.0(5) . . . . ?
F17 C45 C46 F18 -1.7(4) . . . . ?
C44 C45 C46 F18 178.3(3) . . . . ?
F17 C45 C46 C47 179.9(3) . . . . ?
C44 C45 C46 C47 -0.1(4) . . . . ?
F18 C46 C47 F19 0.0(4) . . . . ?
C45 C46 C47 F19 178.3(3) . . . . ?
F18 C46 C47 C48 -178.5(3) . . . . ?
C45 C46 C47 C48 -0.2(4) . . . . ?
F19 C47 C48 F20 -1.0(4) . . . . ?
C46 C47 C48 F20 177.4(3) . . . . ?
F19 C47 C48 C43 -179.9(2) . . . . ?
C46 C47 C48 C43 -1.4(5) . . . . ?
C44 C43 C48 F20 -175.7(2) . . . . ?
N2 C43 C48 F20 4.3(4) . . . . ?
C44 C43 C48 C47 3.1(4) . . . . ?
N2 C43 C48 C47 -176.8(3) . . . . ?
C55 N3 C49 C50 113.6(3) . . . . ?
Ga1 N3 C49 C50 -75.1(3) . . . . ?
C55 N3 C49 C54 -69.9(3) . . . . ?
Ga1 N3 C49 C54 101.4(3) . . . . ?
C54 C49 C50 F21 175.9(2) . . . . ?
N3 C49 C50 F21 -7.4(4) . . . . ?
C54 C49 C50 C51 -4.3(4) . . . . ?
N3 C49 C50 C51 172.3(3) . . . . ?
F21 C50 C51 F22 2.3(4) . . . . ?
C49 C50 C51 F22 -177.4(3) . . . . ?
F21 C50 C51 C52 -176.9(3) . . . . ?
C49 C50 C51 C52 3.4(4) . . . . ?
F22 C51 C52 F23 -1.2(4) . . . . ?
C50 C51 C52 F23 177.9(3) . . . . ?
F22 C51 C52 C53 -179.4(3) . . . . ?
C50 C51 C52 C53 -0.2(4) . . . . ?
F23 C52 C53 F24 0.3(4) . . . . ?
C51 C52 C53 F24 178.5(3) . . . . ?
F23 C52 C53 C54 -179.9(3) . . . . ?
C51 C52 C53 C54 -1.7(4) . . . . ?
F24 C53 C54 F25 1.8(4) . . . . ?
C52 C53 C54 F25 -178.0(3) . . . . ?
F24 C53 C54 C49 -179.6(3) . . . . ?
C52 C53 C54 C49 0.6(5) . . . . ?
C50 C49 C54 F25 -179.1(2) . . . . ?
N3 C49 C54 F25 4.2(4) . . . . ?
C50 C49 C54 C53 2.3(4) . . . . ?
N3 C49 C54 C53 -174.4(3) . . . . ?
C49 N3 C55 C60 -59.0(3) . . . . ?
Ga1 N3 C55 C60 129.8(2) . . . . ?
C49 N3 C55 C56 123.3(3) . . . . ?
Ga1 N3 C55 C56 -47.8(3) . . . . ?
C60 C55 C56 F26 177.7(2) . . . . ?
N3 C55 C56 F26 -4.6(4) . . . . ?
C60 C55 C56 C57 -1.6(4) . . . . ?
N3 C55 C56 C57 176.2(3) . . . . ?
F26 C56 C57 F27 -0.4(4) . . . . ?
C55 C56 C57 F27 178.9(2) . . . . ?
F26 C56 C57 C58 -179.1(3) . . . . ?
C55 C56 C57 C58 0.2(4) . . . . ?
F27 C57 C58 F28 1.9(4) . . . . ?
C56 C57 C58 F28 -179.4(3) . . . . ?
F27 C57 C58 C59 -177.3(2) . . . . ?
C56 C57 C58 C59 1.4(4) . . . . ?
F28 C58 C59 F29 2.4(4) . . . . ?
C57 C58 C59 F29 -178.4(3) . . . . ?
F28 C58 C59 C60 179.3(2) . . . . ?
C57 C58 C59 C60 -1.4(4) . . . . ?
F29 C59 C60 F30 -0.6(4) . . . . ?
C58 C59 C60 F30 -177.5(2) . . . . ?
F29 C59 C60 C55 176.9(2) . . . . ?
C58 C59 C60 C55 -0.1(4) . . . . ?
C56 C55 C60 F30 179.0(2) . . . . ?
N3 C55 C60 F30 1.1(4) . . . . ?
C56 C55 C60 C59 1.5(4) . . . . ?
N3 C55 C60 C59 -176.3(2) . . . . ?
C101 C100 C099 C098 179(2) . . . . ?
C100 C099 C098 C102 178.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.101
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Et2O / Pentane'
