# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_den259
_audit_block_doi                 10.5517/ccdc.csd.cc25jrj0
_database_code_depnum_ccdc_archive 'CCDC 2012102'
loop_
_audit_author_name
_audit_author_address
'Klaus Harms'
;Philipps Universitaet Marburg, Fachbereich Chemie
Germany
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        'Al(N(C6F5)2)3 x CNtBu'

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C41 H9 Al F30 N4'

_chemical_formula_sum            'C41 H9 Al F30 N4'

_chemical_formula_weight         1154.50



loop_

_atom_type_symbol

_atom_type_description

_atom_type_scat_dispersion_real

_atom_type_scat_dispersion_imag

_atom_type_scat_source










C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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           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                   11.0496(7)

_cell_length_b                   11.2003(7)

_cell_length_c                   19.9634(13)

_cell_angle_alpha                76.132(5)

_cell_angle_beta                 83.514(5)

_cell_angle_gamma                61.578(5)

_cell_volume                     2109.5(2)

_cell_formula_units_Z            2

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    25034

_cell_measurement_theta_min      2

_cell_measurement_theta_max      26.2



_exptl_crystal_description       prism

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.33

_exptl_crystal_size_mid          0.21

_exptl_crystal_size_min          0.15

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.818

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1132

_exptl_absorpt_coefficient_mu    0.221

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9336

_exptl_absorpt_correction_T_max  0.9659

_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            31007

_diffrn_reflns_av_R_equivalents  0.0255

_diffrn_reflns_av_sigmaI/netI    0.0218

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -13

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -24

_diffrn_reflns_limit_l_max       24

_diffrn_reflns_theta_min         2.10

_diffrn_reflns_theta_max         26.20

_reflns_number_total             8435

_reflns_number_gt                6323

_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)+(0.0598P)²+0.3197P] 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         8435

_refine_ls_number_parameters     683

_refine_ls_number_restraints     3

_refine_ls_R_factor_all          0.0534

_refine_ls_R_factor_gt           0.0380

_refine_ls_wR_factor_ref         0.1044

_refine_ls_wR_factor_gt          0.0978

_refine_ls_goodness_of_fit_ref   1.038

_refine_ls_restrained_S_all      1.040

_refine_ls_shift/su_max          0.004

_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 0.70112(18) -0.06813(18) 0.82408(9) 0.0352(4) Uani 1 1 d . . .
C2 C 0.83845(19) -0.1485(2) 0.84286(10) 0.0395(4) Uani 1 1 d . . .
C3 C 0.8993(2) -0.2911(2) 0.86248(11) 0.0459(4) Uani 1 1 d . . .
C4 C 0.8216(2) -0.3590(2) 0.86496(11) 0.0460(5) Uani 1 1 d . . .
C5 C 0.6861(2) -0.2834(2) 0.84594(11) 0.0462(5) Uani 1 1 d . . .
C6 C 0.62815(19) -0.1410(2) 0.82479(10) 0.0409(4) Uani 1 1 d . . .
C7 C 0.51820(18) 0.14193(18) 0.84506(9) 0.0353(4) Uani 1 1 d . . .
C8 C 0.38758(19) 0.2190(2) 0.81628(10) 0.0406(4) Uani 1 1 d . . .
C9 C 0.2717(2) 0.2817(2) 0.85485(11) 0.0478(5) Uani 1 1 d . . .
C10 C 0.2834(2) 0.2677(2) 0.92412(12) 0.0523(5) Uani 1 1 d . . .
C11 C 0.4104(2) 0.1911(2) 0.95471(10) 0.0498(5) Uani 1 1 d . . .
C12 C 0.5255(2) 0.1287(2) 0.91558(10) 0.0408(4) Uani 1 1 d . . .
C13 C 0.92813(18) 0.25781(19) 0.74504(10) 0.0371(4) Uani 1 1 d . . .
C14 C 0.90526(19) 0.3944(2) 0.72798(10) 0.0399(4) Uani 1 1 d . . .
C15 C 0.9970(2) 0.4331(2) 0.68872(10) 0.0438(4) Uani 1 1 d . . .
C16 C 1.1141(2) 0.3343(2) 0.66478(11) 0.0452(5) Uani 1 1 d . . .
C17 C 1.13974(19) 0.1983(2) 0.68008(11) 0.0461(5) Uani 1 1 d . . .
C18 C 1.04753(19) 0.1608(2) 0.72009(11) 0.0415(4) Uani 1 1 d . . .
C19 C 0.8339(2) 0.2273(2) 0.85664(10) 0.0430(4) Uani 1 1 d . . .
C20 C 0.7142(2) 0.2987(2) 0.89122(12) 0.0504(5) Uani 1 1 d . . .
C21 C 0.7117(3) 0.3021(3) 0.96014(14) 0.0664(7) Uani 1 1 d . . .
C22 C 0.8328(3) 0.2390(3) 0.99624(13) 0.0697(7) Uani 1 1 d . . .
C23 C 0.9532(3) 0.1719(3) 0.96365(13) 0.0638(7) Uani 1 1 d . . .
C24 C 0.9536(2) 0.1634(2) 0.89558(12) 0.0518(5) Uani 1 1 d . . .
C25 C 0.85007(18) 0.17339(19) 0.61433(9) 0.0374(4) Uani 1 1 d . . .
C26 C 0.8235(2) 0.3104(2) 0.58914(10) 0.0419(4) Uani 1 1 d . . .
C27 C 0.9055(2) 0.3475(2) 0.54020(11) 0.0473(5) Uani 1 1 d . . .
C28 C 1.0187(2) 0.2460(2) 0.51452(10) 0.0481(5) Uani 1 1 d . . .
C29 C 1.0486(2) 0.1095(2) 0.53826(10) 0.0447(4) Uani 1 1 d . . .
C30 C 0.96507(19) 0.0746(2) 0.58699(10) 0.0405(4) Uani 1 1 d . . .
C31 C 0.68951(18) 0.08424(19) 0.63832(9) 0.0363(4) Uani 1 1 d . . .
C32 C 0.57661(19) 0.1737(2) 0.59554(10) 0.0414(4) Uani 1 1 d . . .
C33 C 0.49716(19) 0.1288(2) 0.57117(11) 0.0457(5) Uani 1 1 d . . .
C34 C 0.5293(2) -0.0093(2) 0.58986(11) 0.0458(5) Uani 1 1 d . . .
C35 C 0.6408(2) -0.1012(2) 0.63098(10) 0.0421(4) Uani 1 1 d . . .
C36 C 0.72094(19) -0.0549(2) 0.65435(9) 0.0383(4) Uani 1 1 d . . .
C101 C 0.54147(19) 0.3734(2) 0.72585(10) 0.0428(4) Uani 1 1 d U . .
C102 C 0.3431(3) 0.6264(3) 0.68943(17) 0.0736(5) Uani 1 1 d . . .
F2 F 0.91614(12) -0.08489(12) 0.84112(7) 0.0546(3) Uani 1 1 d . . .
F3 F 1.03222(13) -0.36430(13) 0.88051(8) 0.0664(4) Uani 1 1 d . . .
F4 F 0.87833(14) -0.49708(12) 0.88647(8) 0.0630(4) Uani 1 1 d . . .
F5 F 0.60974(14) -0.34817(13) 0.84851(8) 0.0644(4) Uani 1 1 d . . .
F6 F 0.49526(12) -0.07122(13) 0.80526(7) 0.0555(3) Uani 1 1 d . . .
F8 F 0.37089(11) 0.23286(13) 0.74873(6) 0.0504(3) Uani 1 1 d . . .
F9 F 0.14737(12) 0.35406(15) 0.82444(8) 0.0662(4) Uani 1 1 d . . .
F10 F 0.17110(15) 0.32852(15) 0.96192(8) 0.0739(4) Uani 1 1 d . . .
F11 F 0.42392(16) 0.17775(15) 1.02238(6) 0.0679(4) Uani 1 1 d . . .
F12 F 0.64857(12) 0.05504(12) 0.94703(6) 0.0508(3) Uani 1 1 d . . .
F14 F 0.79083(12) 0.49254(12) 0.75034(6) 0.0500(3) Uani 1 1 d . . .
F15 F 0.97314(14) 0.56518(13) 0.67470(7) 0.0602(3) Uani 1 1 d . . .
F16 F 1.20448(13) 0.37030(15) 0.62682(7) 0.0614(3) Uani 1 1 d . . .
F17 F 1.25448(12) 0.10056(14) 0.65731(8) 0.0632(4) Uani 1 1 d . . .
F18 F 1.07625(12) 0.02688(12) 0.73423(7) 0.0543(3) Uani 1 1 d . . .
F20 F 0.59375(13) 0.36632(15) 0.85707(7) 0.0623(3) Uani 1 1 d . . .
F21 F 0.5912(2) 0.3681(2) 0.99067(9) 0.0978(6) Uani 1 1 d . . .
F22 F 0.8306(2) 0.2426(2) 1.06296(8) 0.1021(6) Uani 1 1 d . . .
F23 F 1.0729(2) 0.10788(18) 0.99804(9) 0.0883(5) Uani 1 1 d . . .
F24 F 1.07516(14) 0.09019(15) 0.86730(8) 0.0678(4) Uani 1 1 d . . .
F26 F 0.71578(12) 0.41267(12) 0.61383(7) 0.0509(3) Uani 1 1 d . . .
F27 F 0.87436(15) 0.48130(14) 0.51814(8) 0.0662(4) Uani 1 1 d . . .
F28 F 1.09947(15) 0.27984(16) 0.46728(7) 0.0657(4) Uani 1 1 d . . .
F29 F 1.16016(13) 0.00946(14) 0.51465(7) 0.0570(3) Uani 1 1 d . . .
F30 F 0.99903(12) -0.06038(12) 0.60876(6) 0.0492(3) Uani 1 1 d . . .
F32 F 0.54216(12) 0.30973(12) 0.57745(7) 0.0535(3) Uani 1 1 d . . .
F33 F 0.38903(12) 0.21840(14) 0.53002(7) 0.0608(3) Uani 1 1 d . . .
F34 F 0.45010(13) -0.05336(15) 0.56775(7) 0.0592(3) Uani 1 1 d . . .
F35 F 0.67289(13) -0.23632(13) 0.64827(7) 0.0563(3) Uani 1 1 d . . .
F36 F 0.83099(11) -0.14911(11) 0.69296(6) 0.0444(3) Uani 1 1 d . . .
Al1 Al 0.71243(5) 0.18432(5) 0.74922(3) 0.03379(12) Uani 1 1 d U . .
N1 N 0.63870(15) 0.07907(16) 0.80553(8) 0.0354(3) Uani 1 1 d . . .
N2 N 0.83251(15) 0.22087(16) 0.78644(8) 0.0379(3) Uani 1 1 d . . .
N3 N 0.76656(15) 0.13503(16) 0.66531(8) 0.0367(3) Uani 1 1 d . . .
N101 N 0.45335(17) 0.48398(18) 0.71051(10) 0.0502(4) Uani 1 1 d U A .
C13A C 0.3568(6) 0.6740(6) 0.6132(4) 0.0736(5) Uani 0.466(4) 1 d P A 1
H13A H 0.2822 0.7681 0.5976 0.110 Uiso 0.466(4) 1 calc PR A 1
H13B H 0.3514 0.6107 0.5886 0.110 Uiso 0.466(4) 1 calc PR A 1
H13C H 0.4456 0.6743 0.6037 0.110 Uiso 0.466(4) 1 calc PR A 1
C14A C 0.3844(6) 0.7144(6) 0.7284(5) 0.0736(5) Uani 0.466(4) 1 d P A 1
H14A H 0.4794 0.6960 0.7169 0.110 Uiso 0.466(4) 1 calc PR A 1
H14B H 0.3761 0.6862 0.7784 0.110 Uiso 0.466(4) 1 calc PR A 1
H14C H 0.3224 0.8139 0.7133 0.110 Uiso 0.466(4) 1 calc PR A 1
C15A C 0.2125(8) 0.6284(8) 0.7132(4) 0.0736(5) Uani 0.466(4) 1 d P A 1
H15A H 0.2183 0.5878 0.7627 0.110 Uiso 0.466(4) 1 calc PR A 1
H15B H 0.1928 0.5743 0.6882 0.110 Uiso 0.466(4) 1 calc PR A 1
H15C H 0.1388 0.7246 0.7046 0.110 Uiso 0.466(4) 1 calc PR A 1
C13B C 0.3040(5) 0.6355(5) 0.6110(3) 0.0736(5) Uani 0.534(4) 1 d P A 2
H13D H 0.2298 0.7284 0.5929 0.110 Uiso 0.534(4) 1 calc PR A 2
H13E H 0.2736 0.5660 0.6118 0.110 Uiso 0.534(4) 1 calc PR A 2
H13F H 0.3852 0.6175 0.5813 0.110 Uiso 0.534(4) 1 calc PR A 2
C14B C 0.3901(5) 0.7235(5) 0.6865(4) 0.0736(5) Uani 0.534(4) 1 d P A 2
H14D H 0.4366 0.7033 0.7299 0.110 Uiso 0.534(4) 1 calc PR A 2
H14E H 0.3118 0.8171 0.6796 0.110 Uiso 0.534(4) 1 calc PR A 2
H14F H 0.4547 0.7182 0.6481 0.110 Uiso 0.534(4) 1 calc PR A 2
C15B C 0.2193(7) 0.6397(7) 0.7353(4) 0.0736(5) Uani 0.534(4) 1 d P A 2
H15D H 0.2422 0.6280 0.7833 0.110 Uiso 0.534(4) 1 calc PR A 2
H15E H 0.1947 0.5680 0.7320 0.110 Uiso 0.534(4) 1 calc PR A 2
H15F H 0.1413 0.7318 0.7202 0.110 Uiso 0.534(4) 1 calc PR A 2






_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 1.386(3) . ?
C1 C6 1.391(3) . ?
C1 N1 1.419(2) . ?
C2 F2 1.345(2) . ?
C2 C3 1.376(3) . ?
C3 F3 1.339(2) . ?
C3 C4 1.382(3) . ?
C4 F4 1.338(2) . ?
C4 C5 1.368(3) . ?
C5 F5 1.340(2) . ?
C5 C6 1.377(3) . ?
C6 F6 1.345(2) . ?
C7 C8 1.386(3) . ?
C7 C12 1.387(3) . ?
C7 N1 1.424(2) . ?
C8 F8 1.343(2) . ?
C8 C9 1.381(3) . ?
C9 F9 1.344(2) . ?
C9 C10 1.368(3) . ?
C10 F10 1.343(2) . ?
C10 C11 1.369(3) . ?
C11 F11 1.341(2) . ?
C11 C12 1.381(3) . ?
C12 F12 1.342(2) . ?
C13 C18 1.384(3) . ?
C13 C14 1.386(3) . ?
C13 N2 1.423(2) . ?
C14 F14 1.338(2) . ?
C14 C15 1.381(3) . ?
C15 F15 1.335(2) . ?
C15 C16 1.370(3) . ?
C16 F16 1.341(2) . ?
C16 C17 1.372(3) . ?
C17 F17 1.342(2) . ?
C17 C18 1.384(3) . ?
C18 F18 1.340(2) . ?
C19 C20 1.384(3) . ?
C19 C24 1.390(3) . ?
C19 N2 1.423(3) . ?
C20 F20 1.344(3) . ?
C20 C21 1.383(3) . ?
C21 F21 1.336(3) . ?
C21 C22 1.373(4) . ?
C22 F22 1.339(3) . ?
C22 C23 1.358(4) . ?
C23 F23 1.342(3) . ?
C23 C24 1.384(3) . ?
C24 F24 1.341(3) . ?
C25 C26 1.389(3) . ?
C25 C30 1.390(3) . ?
C25 N3 1.424(2) . ?
C26 F26 1.346(2) . ?
C26 C27 1.383(3) . ?
C27 F27 1.336(2) . ?
C27 C28 1.378(3) . ?
C28 F28 1.338(2) . ?
C28 C29 1.370(3) . ?
C29 F29 1.343(2) . ?
C29 C30 1.382(3) . ?
C30 F30 1.341(2) . ?
C31 C36 1.387(3) . ?
C31 C32 1.389(3) . ?
C31 N3 1.432(2) . ?
C32 F32 1.346(2) . ?
C32 C33 1.377(3) . ?
C33 F33 1.340(2) . ?
C33 C34 1.374(3) . ?
C34 F34 1.344(2) . ?
C34 C35 1.366(3) . ?
C35 F35 1.342(2) . ?
C35 C36 1.385(3) . ?
C36 F36 1.337(2) . ?
C101 N101 1.146(3) . ?
C101 Al1 2.047(2) . ?
C102 C14B 1.400(6) . ?
C102 C15A 1.457(9) . ?
C102 N101 1.466(3) . ?
C102 C13A 1.503(7) . ?
C102 C15B 1.523(8) . ?
C102 C14A 1.632(8) . ?
C102 C13B 1.638(7) . ?
Al1 N2 1.8346(16) . ?
Al1 N3 1.8359(16) . ?
Al1 N1 1.8409(16) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag










































































































































































C2 C1 C6 115.70(17) . . ?
C2 C1 N1 122.20(16) . . ?
C6 C1 N1 122.10(16) . . ?
F2 C2 C3 118.52(17) . . ?
F2 C2 C1 118.78(16) . . ?
C3 C2 C1 122.70(17) . . ?
F3 C3 C2 120.55(18) . . ?
F3 C3 C4 119.75(18) . . ?
C2 C3 C4 119.68(18) . . ?
F4 C4 C5 120.49(18) . . ?
F4 C4 C3 120.18(19) . . ?
C5 C4 C3 119.33(18) . . ?
F5 C5 C4 119.77(18) . . ?
F5 C5 C6 120.19(19) . . ?
C4 C5 C6 120.03(17) . . ?
F6 C6 C5 117.95(16) . . ?
F6 C6 C1 119.55(17) . . ?
C5 C6 C1 122.49(18) . . ?
C8 C7 C12 115.93(17) . . ?
C8 C7 N1 122.80(16) . . ?
C12 C7 N1 121.27(16) . . ?
F8 C8 C9 117.93(17) . . ?
F8 C8 C7 119.74(16) . . ?
C9 C8 C7 122.32(18) . . ?
F9 C9 C10 120.18(18) . . ?
F9 C9 C8 119.85(19) . . ?
C10 C9 C8 119.96(19) . . ?
F10 C10 C9 120.2(2) . . ?
F10 C10 C11 120.2(2) . . ?
C9 C10 C11 119.55(18) . . ?
F11 C11 C10 120.32(19) . . ?
F11 C11 C12 119.7(2) . . ?
C10 C11 C12 119.94(19) . . ?
F12 C12 C11 118.48(18) . . ?
F12 C12 C7 119.23(17) . . ?
C11 C12 C7 122.28(18) . . ?
C18 C13 C14 116.79(17) . . ?
C18 C13 N2 122.31(16) . . ?
C14 C13 N2 120.90(16) . . ?
F14 C14 C15 118.52(17) . . ?
F14 C14 C13 119.24(16) . . ?
C15 C14 C13 122.24(17) . . ?
F15 C15 C16 120.06(17) . . ?
F15 C15 C14 120.55(18) . . ?
C16 C15 C14 119.39(18) . . ?
F16 C16 C15 120.07(19) . . ?
F16 C16 C17 119.87(19) . . ?
C15 C16 C17 120.06(17) . . ?
F17 C17 C16 120.58(18) . . ?
F17 C17 C18 119.52(19) . . ?
C16 C17 C18 119.89(18) . . ?
F18 C18 C17 118.23(17) . . ?
F18 C18 C13 120.15(17) . . ?
C17 C18 C13 121.62(18) . . ?
C20 C19 C24 115.02(19) . . ?
C20 C19 N2 121.81(18) . . ?
C24 C19 N2 123.17(19) . . ?
F20 C20 C21 117.8(2) . . ?
F20 C20 C19 119.07(19) . . ?
C21 C20 C19 123.1(2) . . ?
F21 C21 C22 120.8(2) . . ?
F21 C21 C20 119.5(3) . . ?
C22 C21 C20 119.7(2) . . ?
F22 C22 C23 121.1(3) . . ?
F22 C22 C21 119.8(3) . . ?
C23 C22 C21 119.1(2) . . ?
F23 C23 C22 120.3(2) . . ?
F23 C23 C24 119.2(3) . . ?
C22 C23 C24 120.5(2) . . ?
F24 C24 C23 117.7(2) . . ?
F24 C24 C19 119.9(2) . . ?
C23 C24 C19 122.4(2) . . ?
C26 C25 C30 115.65(17) . . ?
C26 C25 N3 122.73(16) . . ?
C30 C25 N3 121.62(16) . . ?
F26 C26 C27 117.63(17) . . ?
F26 C26 C25 119.65(16) . . ?
C27 C26 C25 122.70(18) . . ?
F27 C27 C28 120.53(18) . . ?
F27 C27 C26 119.76(19) . . ?
C28 C27 C26 119.71(19) . . ?
F28 C28 C29 120.10(19) . . ?
F28 C28 C27 120.57(19) . . ?
C29 C28 C27 119.32(17) . . ?
F29 C29 C28 119.92(17) . . ?
F29 C29 C30 119.97(18) . . ?
C28 C29 C30 120.11(18) . . ?
F30 C30 C29 117.83(17) . . ?
F30 C30 C25 119.66(16) . . ?
C29 C30 C25 122.50(18) . . ?
C36 C31 C32 116.52(17) . . ?
C36 C31 N3 122.33(16) . . ?
C32 C31 N3 121.14(16) . . ?
F32 C32 C33 118.33(18) . . ?
F32 C32 C31 119.24(17) . . ?
C33 C32 C31 122.43(18) . . ?
F33 C33 C34 120.08(18) . . ?
F33 C33 C32 120.64(19) . . ?
C34 C33 C32 119.28(18) . . ?
F34 C34 C35 120.21(19) . . ?
F34 C34 C33 119.63(19) . . ?
C35 C34 C33 120.16(17) . . ?
F35 C35 C34 119.93(17) . . ?
F35 C35 C36 120.11(18) . . ?
C34 C35 C36 119.96(18) . . ?
F36 C36 C35 117.85(17) . . ?
F36 C36 C31 120.54(16) . . ?
C35 C36 C31 121.61(18) . . ?
N101 C101 Al1 174.09(17) . . ?
C14B C102 C15A 130.8(4) . . ?
C14B C102 N101 111.2(3) . . ?
C15A C102 N101 108.2(4) . . ?
C14B C102 C13A 77.3(4) . . ?
C15A C102 C13A 116.7(4) . . ?
N101 C102 C13A 108.0(3) . . ?
C14B C102 C15B 117.2(4) . . ?
N101 C102 C15B 107.4(3) . . ?
C13A C102 C15B 132.4(4) . . ?
C15A C102 C14A 112.9(4) . . ?
N101 C102 C14A 102.9(3) . . ?
C13A C102 C14A 107.2(4) . . ?
C15B C102 C14A 94.7(4) . . ?
C14B C102 C13B 108.3(4) . . ?
C15A C102 C13B 89.0(4) . . ?
N101 C102 C13B 104.2(3) . . ?
C15B C102 C13B 107.8(4) . . ?
C14A C102 C13B 137.3(4) . . ?
N2 Al1 N3 114.05(7) . . ?
N2 Al1 N1 118.87(7) . . ?
N3 Al1 N1 112.37(7) . . ?
N2 Al1 C101 104.07(8) . . ?
N3 Al1 C101 103.56(8) . . ?
N1 Al1 C101 101.30(7) . . ?
C1 N1 C7 111.92(14) . . ?
C1 N1 Al1 126.52(11) . . ?
C7 N1 Al1 120.77(12) . . ?
C19 N2 C13 112.76(14) . . ?
C19 N2 Al1 125.09(12) . . ?
C13 N2 Al1 121.95(12) . . ?
C25 N3 C31 112.50(14) . . ?
C25 N3 Al1 128.24(12) . . ?
C31 N3 Al1 117.00(11) . . ?
C101 N101 C102 178.4(2) . . ?
C102 C13A H13A 109.5 . . ?
C102 C13A H13B 109.5 . . ?
C102 C13A H13C 109.5 . . ?
C102 C14A H14A 109.5 . . ?
C102 C14A H14B 109.5 . . ?
C102 C14A H14C 109.5 . . ?
C102 C15A H15A 109.5 . . ?
C102 C15A H15B 109.5 . . ?
C102 C15A H15C 109.5 . . ?
C102 C13B H13D 109.5 . . ?
C102 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C102 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C102 C14B H14D 109.5 . . ?
C102 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C102 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C102 C15B H15D 109.5 . . ?
C102 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C102 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag


























































































































































































C6 C1 C2 F2 177.86(17) . . . . ?
N1 C1 C2 F2 -2.3(3) . . . . ?
C6 C1 C2 C3 -1.3(3) . . . . ?
N1 C1 C2 C3 178.45(18) . . . . ?
F2 C2 C3 F3 1.1(3) . . . . ?
C1 C2 C3 F3 -179.69(18) . . . . ?
F2 C2 C3 C4 179.75(19) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
F3 C3 C4 F4 1.2(3) . . . . ?
C2 C3 C4 F4 -177.46(18) . . . . ?
F3 C3 C4 C5 -179.50(19) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
F4 C4 C5 F5 -0.4(3) . . . . ?
C3 C4 C5 F5 -179.66(19) . . . . ?
F4 C4 C5 C6 179.09(18) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
F5 C5 C6 F6 -1.8(3) . . . . ?
C4 C5 C6 F6 178.71(18) . . . . ?
F5 C5 C6 C1 177.11(18) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
C2 C1 C6 F6 -178.03(17) . . . . ?
N1 C1 C6 F6 2.2(3) . . . . ?
C2 C1 C6 C5 3.0(3) . . . . ?
N1 C1 C6 C5 -176.76(17) . . . . ?
C12 C7 C8 F8 -177.69(16) . . . . ?
N1 C7 C8 F8 2.2(3) . . . . ?
C12 C7 C8 C9 1.4(3) . . . . ?
N1 C7 C8 C9 -178.73(17) . . . . ?
F8 C8 C9 F9 -0.2(3) . . . . ?
C7 C8 C9 F9 -179.28(18) . . . . ?
F8 C8 C9 C10 178.50(18) . . . . ?
C7 C8 C9 C10 -0.6(3) . . . . ?
F9 C9 C10 F10 -1.4(3) . . . . ?
C8 C9 C10 F10 179.99(19) . . . . ?
F9 C9 C10 C11 178.5(2) . . . . ?
C8 C9 C10 C11 -0.2(3) . . . . ?
F10 C10 C11 F11 -1.0(3) . . . . ?
C9 C10 C11 F11 179.16(19) . . . . ?
F10 C10 C11 C12 179.92(19) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
F11 C11 C12 F12 0.5(3) . . . . ?
C10 C11 C12 F12 179.56(18) . . . . ?
F11 C11 C12 C7 -178.29(18) . . . . ?
C10 C11 C12 C7 0.8(3) . . . . ?
C8 C7 C12 F12 179.75(16) . . . . ?
N1 C7 C12 F12 -0.1(3) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
N1 C7 C12 C11 178.64(17) . . . . ?
C18 C13 C14 F14 179.49(17) . . . . ?
N2 C13 C14 F14 -0.7(3) . . . . ?
C18 C13 C14 C15 -0.8(3) . . . . ?
N2 C13 C14 C15 179.08(18) . . . . ?
F14 C14 C15 F15 1.4(3) . . . . ?
C13 C14 C15 F15 -178.39(17) . . . . ?
F14 C14 C15 C16 -179.35(17) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
F15 C15 C16 F16 -0.4(3) . . . . ?
C14 C15 C16 F16 -179.73(18) . . . . ?
F15 C15 C16 C17 178.99(18) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
F16 C16 C17 F17 -0.1(3) . . . . ?
C15 C16 C17 F17 -179.55(19) . . . . ?
F16 C16 C17 C18 179.06(18) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
F17 C17 C18 F18 -0.5(3) . . . . ?
C16 C17 C18 F18 -179.72(18) . . . . ?
F17 C17 C18 C13 179.68(18) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C14 C13 C18 F18 -179.72(17) . . . . ?
N2 C13 C18 F18 0.4(3) . . . . ?
C14 C13 C18 C17 0.1(3) . . . . ?
N2 C13 C18 C17 -179.78(18) . . . . ?
C24 C19 C20 F20 178.50(18) . . . . ?
N2 C19 C20 F20 -1.4(3) . . . . ?
C24 C19 C20 C21 -2.7(3) . . . . ?
N2 C19 C20 C21 177.4(2) . . . . ?
F20 C20 C21 F21 1.9(3) . . . . ?
C19 C20 C21 F21 -176.9(2) . . . . ?
F20 C20 C21 C22 -177.5(2) . . . . ?
C19 C20 C21 C22 3.7(4) . . . . ?
F21 C21 C22 F22 0.5(4) . . . . ?
C20 C21 C22 F22 179.8(2) . . . . ?
F21 C21 C22 C23 179.4(2) . . . . ?
C20 C21 C22 C23 -1.2(4) . . . . ?
F22 C22 C23 F23 -0.2(4) . . . . ?
C21 C22 C23 F23 -179.2(2) . . . . ?
F22 C22 C23 C24 177.0(2) . . . . ?
C21 C22 C23 C24 -2.0(4) . . . . ?
F23 C23 C24 F24 0.3(3) . . . . ?
C22 C23 C24 F24 -176.9(2) . . . . ?
F23 C23 C24 C19 -179.80(19) . . . . ?
C22 C23 C24 C19 3.0(3) . . . . ?
C20 C19 C24 F24 179.26(18) . . . . ?
N2 C19 C24 F24 -0.8(3) . . . . ?
C20 C19 C24 C23 -0.6(3) . . . . ?
N2 C19 C24 C23 179.34(18) . . . . ?
C30 C25 C26 F26 -178.62(17) . . . . ?
N3 C25 C26 F26 0.8(3) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
N3 C25 C26 C27 179.24(18) . . . . ?
F26 C26 C27 F27 -1.5(3) . . . . ?
C25 C26 C27 F27 -179.93(18) . . . . ?
F26 C26 C27 C28 178.61(19) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
F27 C27 C28 F28 0.2(3) . . . . ?
C26 C27 C28 F28 -179.83(19) . . . . ?
F27 C27 C28 C29 179.72(19) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
F28 C28 C29 F29 0.8(3) . . . . ?
C27 C28 C29 F29 -178.69(19) . . . . ?
F28 C28 C29 C30 -179.91(19) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
F29 C29 C30 F30 -0.4(3) . . . . ?
C28 C29 C30 F30 -179.74(18) . . . . ?
F29 C29 C30 C25 178.62(17) . . . . ?
C28 C29 C30 C25 -0.7(3) . . . . ?
C26 C25 C30 F30 179.49(17) . . . . ?
N3 C25 C30 F30 0.1(3) . . . . ?
C26 C25 C30 C29 0.5(3) . . . . ?
N3 C25 C30 C29 -178.98(18) . . . . ?
C36 C31 C32 F32 -179.13(16) . . . . ?
N3 C31 C32 F32 2.2(3) . . . . ?
C36 C31 C32 C33 1.4(3) . . . . ?
N3 C31 C32 C33 -177.21(17) . . . . ?
F32 C32 C33 F33 0.6(3) . . . . ?
C31 C32 C33 F33 179.98(17) . . . . ?
F32 C32 C33 C34 -179.04(17) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
F33 C33 C34 F34 -1.3(3) . . . . ?
C32 C33 C34 F34 178.27(17) . . . . ?
F33 C33 C34 C35 179.02(18) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
F34 C34 C35 F35 1.3(3) . . . . ?
C33 C34 C35 F35 -179.04(17) . . . . ?
F34 C34 C35 C36 -179.16(17) . . . . ?
C33 C34 C35 C36 0.5(3) . . . . ?
F35 C35 C36 F36 1.2(3) . . . . ?
C34 C35 C36 F36 -178.29(17) . . . . ?
F35 C35 C36 C31 -179.03(16) . . . . ?
C34 C35 C36 C31 1.4(3) . . . . ?
C32 C31 C36 F36 177.38(16) . . . . ?
N3 C31 C36 F36 -4.0(3) . . . . ?
C32 C31 C36 C35 -2.3(3) . . . . ?
N3 C31 C36 C35 176.28(16) . . . . ?
C2 C1 N1 C7 -126.20(18) . . . . ?
C6 C1 N1 C7 53.6(2) . . . . ?
C2 C1 N1 Al1 43.6(2) . . . . ?
C6 C1 N1 Al1 -136.58(16) . . . . ?
C8 C7 N1 C1 -113.81(19) . . . . ?
C12 C7 N1 C1 66.0(2) . . . . ?
C8 C7 N1 Al1 75.7(2) . . . . ?
C12 C7 N1 Al1 -104.47(18) . . . . ?
N2 Al1 N1 C1 -83.33(16) . . . . ?
N3 Al1 N1 C1 53.58(16) . . . . ?
C101 Al1 N1 C1 163.50(15) . . . . ?
N2 Al1 N1 C7 85.69(15) . . . . ?
N3 Al1 N1 C7 -137.40(13) . . . . ?
C101 Al1 N1 C7 -27.48(15) . . . . ?
C20 C19 N2 C13 129.27(19) . . . . ?
C24 C19 N2 C13 -50.7(2) . . . . ?
C20 C19 N2 Al1 -45.7(2) . . . . ?
C24 C19 N2 Al1 134.37(17) . . . . ?
C18 C13 N2 C19 108.1(2) . . . . ?
C14 C13 N2 C19 -71.7(2) . . . . ?
C18 C13 N2 Al1 -76.7(2) . . . . ?
C14 C13 N2 Al1 103.44(18) . . . . ?
N3 Al1 N2 C19 -163.62(14) . . . . ?
N1 Al1 N2 C19 -27.39(18) . . . . ?
C101 Al1 N2 C19 84.25(16) . . . . ?
N3 Al1 N2 C13 21.86(16) . . . . ?
N1 Al1 N2 C13 158.09(13) . . . . ?
C101 Al1 N2 C13 -90.26(15) . . . . ?
C26 C25 N3 C31 110.7(2) . . . . ?
C30 C25 N3 C31 -69.9(2) . . . . ?
C26 C25 N3 Al1 -51.5(2) . . . . ?
C30 C25 N3 Al1 127.86(17) . . . . ?
C36 C31 N3 C25 108.05(19) . . . . ?
C32 C31 N3 C25 -73.4(2) . . . . ?
C36 C31 N3 Al1 -87.56(18) . . . . ?
C32 C31 N3 Al1 91.01(18) . . . . ?
N2 Al1 N3 C25 -27.91(18) . . . . ?
N1 Al1 N3 C25 -166.99(14) . . . . ?
C101 Al1 N3 C25 84.52(16) . . . . ?
N2 Al1 N3 C31 170.54(12) . . . . ?
N1 Al1 N3 C31 31.47(15) . . . . ?
C101 Al1 N3 C31 -77.03(14) . . . . ?



_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.997

_refine_diff_density_max         0.424

_refine_diff_density_min         -0.462

_refine_diff_density_rms         0.043

_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_jfk410
_audit_block_doi                 10.5517/ccdc.csd.cc25jrm3
_database_code_depnum_ccdc_archive 'CCDC 2012105'
loop_
_audit_author_name
_audit_author_address
'Klaus Harms'
;Philipps Universitaet Marburg, Fachbereich Chemie
Germany
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Ga(N(C6F5)2)3 x THF'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H8 F30 Ga N3 O, C7 H8'
_chemical_formula_sum            'C47 H16 F30 Ga N3 O'
_chemical_formula_weight         1278.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   17.1941(7)
_cell_length_b                   12.3834(3)
_cell_length_c                   21.3791(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.734(3)
_cell_angle_gamma                90.00
_cell_volume                     4440.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17272
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      27.015

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7957
_exptl_absorpt_correction_T_max  0.9711
_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            27479
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         26.77
_reflns_number_total             9388
_reflns_number_gt                6148
_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)+(0.0268P)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         9388
_refine_ls_number_parameters     740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0555
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_restrained_S_all      0.805
_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 0.24683(13) -0.04198(16) 0.51267(10) 0.0223(5) Uani 1 1 d . . .
C2 C 0.18162(12) -0.09352(16) 0.52739(10) 0.0241(5) Uani 1 1 d . . .
C3 C 0.18743(13) -0.19154(18) 0.55895(11) 0.0281(5) Uani 1 1 d . . .
C4 C 0.26046(14) -0.24076(17) 0.57732(11) 0.0307(5) Uani 1 1 d . . .
C5 C 0.32675(13) -0.19261(18) 0.56380(11) 0.0294(5) Uani 1 1 d . . .
C6 C 0.31982(13) -0.09528(17) 0.53096(11) 0.0248(5) Uani 1 1 d . . .
C7 C 0.18766(12) 0.05051(16) 0.41673(11) 0.0217(5) Uani 1 1 d . . .
C8 C 0.19965(13) -0.02584(16) 0.37186(11) 0.0247(5) Uani 1 1 d . . .
C9 C 0.15335(13) -0.02957(17) 0.31036(11) 0.0271(5) Uani 1 1 d . . .
C10 C 0.09334(13) 0.04491(18) 0.29149(11) 0.0278(5) Uani 1 1 d . . .
C11 C 0.07872(13) 0.12077(17) 0.33426(11) 0.0263(5) Uani 1 1 d . . .
C12 C 0.12494(12) 0.12212(16) 0.39601(11) 0.0241(5) Uani 1 1 d . . .
C13 C 0.15665(12) 0.24986(17) 0.57481(10) 0.0226(5) Uani 1 1 d . . .
C14 C 0.12400(12) 0.15513(16) 0.59221(10) 0.0237(5) Uani 1 1 d . . .
C15 C 0.04409(13) 0.14468(17) 0.59038(11) 0.0260(5) Uani 1 1 d . . .
C16 C -0.00606(13) 0.23165(18) 0.57193(11) 0.0267(5) Uani 1 1 d . . .
C17 C 0.02391(13) 0.32677(17) 0.55446(11) 0.0271(5) Uani 1 1 d . . .
C18 C 0.10441(13) 0.33603(16) 0.55660(10) 0.0245(5) Uani 1 1 d . . .
C19 C 0.28227(12) 0.32224(16) 0.62627(10) 0.0229(5) Uani 1 1 d . . .
C20 C 0.27592(12) 0.30900(18) 0.68995(11) 0.0257(5) Uani 1 1 d . . .
C21 C 0.31648(13) 0.37369(18) 0.73905(11) 0.0275(5) Uani 1 1 d . . .
C22 C 0.36593(13) 0.45521(18) 0.72646(11) 0.0278(5) Uani 1 1 d . . .
C23 C 0.37549(12) 0.46894(16) 0.66481(11) 0.0255(5) Uani 1 1 d . . .
C24 C 0.33498(13) 0.40261(17) 0.61690(10) 0.0241(5) Uani 1 1 d . . .
C25 C 0.31085(12) 0.37822(16) 0.43178(10) 0.0219(5) Uani 1 1 d . . .
C26 C 0.25075(12) 0.45365(17) 0.42998(11) 0.0245(5) Uani 1 1 d . . .
C27 C 0.26584(13) 0.56363(17) 0.43092(11) 0.0272(5) Uani 1 1 d . . .
C28 C 0.34180(14) 0.59992(16) 0.43304(11) 0.0285(5) Uani 1 1 d . . .
C29 C 0.40251(13) 0.52721(17) 0.43288(11) 0.0273(5) Uani 1 1 d . . .
C30 C 0.38639(12) 0.41813(16) 0.43158(10) 0.0236(5) Uani 1 1 d . . .
C31 C 0.30531(12) 0.20968(16) 0.37997(10) 0.0219(5) Uani 1 1 d . . .
C32 C 0.25354(13) 0.23218(16) 0.32097(11) 0.0240(5) Uani 1 1 d . . .
C33 C 0.25770(13) 0.17828(17) 0.26542(11) 0.0277(5) Uani 1 1 d . . .
C34 C 0.31393(14) 0.09815(18) 0.26686(11) 0.0300(5) Uani 1 1 d . . .
C35 C 0.36618(13) 0.07474(18) 0.32397(12) 0.0298(5) Uani 1 1 d . . .
C36 C 0.36204(13) 0.13022(17) 0.37900(11) 0.0255(5) Uani 1 1 d . . .
C37 C 0.39184(13) 0.10664(18) 0.63201(11) 0.0275(5) Uani 1 1 d . . .
H37A H 0.4079 0.0319 0.6299 0.033 Uiso 1 1 calc R . .
H37B H 0.3413 0.1091 0.6451 0.033 Uiso 1 1 calc R . .
C38 C 0.45531(13) 0.17068(18) 0.67814(11) 0.0298(5) Uani 1 1 d . . .
H38A H 0.4876 0.1235 0.7098 0.036 Uiso 1 1 calc R . .
H38B H 0.4311 0.2255 0.7001 0.036 Uiso 1 1 calc R . .
C39 C 0.50577(14) 0.22244(18) 0.63524(12) 0.0333(6) Uani 1 1 d . . .
H39A H 0.5053 0.3005 0.6389 0.040 Uiso 1 1 calc R . .
H39B H 0.5605 0.1975 0.6473 0.040 Uiso 1 1 calc R . .
C40 C 0.46758(12) 0.18744(19) 0.56689(11) 0.0289(5) Uani 1 1 d . . .
H40A H 0.4688 0.2456 0.5367 0.035 Uiso 1 1 calc R . .
H40B H 0.4947 0.1251 0.5544 0.035 Uiso 1 1 calc R . .
C41 C 0.03943(16) 0.3856(2) 0.72577(13) 0.0399(6) Uani 1 1 d . . .
C42 C -0.00437(16) 0.4532(2) 0.67918(13) 0.0422(7) Uani 1 1 d . . .
H42 H -0.0570 0.4359 0.6604 0.051 Uiso 1 1 calc R . .
C43 C 0.02949(19) 0.5469(2) 0.66017(14) 0.0487(7) Uani 1 1 d . . .
H43 H -0.0004 0.5907 0.6285 0.058 Uiso 1 1 calc R . .
C44 C 0.10620(19) 0.5743(2) 0.68787(14) 0.0498(7) Uani 1 1 d . . .
H44 H 0.1286 0.6366 0.6750 0.060 Uiso 1 1 calc R . .
C45 C 0.15041(18) 0.5092(2) 0.73512(15) 0.0486(7) Uani 1 1 d . . .
H45 H 0.2025 0.5279 0.7545 0.058 Uiso 1 1 calc R . .
C46 C 0.11672(15) 0.4152(2) 0.75363(13) 0.0398(6) Uani 1 1 d . . .
H46 H 0.1469 0.3716 0.7853 0.048 Uiso 1 1 calc R . .
C47 C 0.00470(17) 0.2830(2) 0.74494(15) 0.0509(7) Uani 1 1 d . . .
H47A H 0.0365 0.2229 0.7371 0.076 Uiso 1 1 calc R . .
H47B H -0.0488 0.2746 0.7203 0.076 Uiso 1 1 calc R . .
H47C H 0.0042 0.2859 0.7897 0.076 Uiso 1 1 calc R . .
N1 N 0.23806(10) 0.05720(13) 0.47876(8) 0.0226(4) Uani 1 1 d . . .
N2 N 0.23915(10) 0.25870(13) 0.57506(8) 0.0221(4) Uani 1 1 d . . .
N3 N 0.29867(10) 0.26509(13) 0.43670(8) 0.0219(4) Uani 1 1 d . . .
O1 O 0.38587(8) 0.16080(11) 0.56986(7) 0.0245(3) Uani 1 1 d . . .
F1 F 0.10915(7) -0.04767(9) 0.51007(6) 0.0286(3) Uani 1 1 d . . .
F2 F 0.12207(8) -0.23830(10) 0.57148(7) 0.0369(3) Uani 1 1 d . . .
F3 F 0.26718(8) -0.33600(10) 0.60870(7) 0.0445(4) Uani 1 1 d . . .
F4 F 0.39853(8) -0.24091(10) 0.58057(7) 0.0403(4) Uani 1 1 d . . .
F5 F 0.38524(7) -0.05462(10) 0.51526(6) 0.0305(3) Uani 1 1 d . . .
F6 F 0.26087(7) -0.09610(9) 0.38747(6) 0.0321(3) Uani 1 1 d . . .
F7 F 0.16896(8) -0.10209(10) 0.26806(6) 0.0378(3) Uani 1 1 d . . .
F8 F 0.05013(8) 0.04404(11) 0.23070(6) 0.0364(3) Uani 1 1 d . . .
F9 F 0.01888(7) 0.19178(10) 0.31669(6) 0.0355(3) Uani 1 1 d . . .
F10 F 0.10909(7) 0.19748(9) 0.43710(6) 0.0290(3) Uani 1 1 d . . .
F11 F 0.17291(7) 0.07114(9) 0.61385(6) 0.0274(3) Uani 1 1 d . . .
F12 F 0.01396(7) 0.05169(10) 0.60723(6) 0.0332(3) Uani 1 1 d . . .
F13 F -0.08344(7) 0.22393(10) 0.57310(7) 0.0346(3) Uani 1 1 d . . .
F14 F -0.02554(7) 0.41003(10) 0.53477(7) 0.0347(3) Uani 1 1 d . . .
F15 F 0.13336(7) 0.43085(9) 0.54180(6) 0.0313(3) Uani 1 1 d . . .
F16 F 0.23003(7) 0.22983(10) 0.70546(6) 0.0313(3) Uani 1 1 d . . .
F17 F 0.30858(8) 0.35722(11) 0.79911(6) 0.0371(3) Uani 1 1 d . . .
F18 F 0.40386(8) 0.51946(11) 0.77359(6) 0.0382(3) Uani 1 1 d . . .
F19 F 0.42251(7) 0.54745(10) 0.65104(6) 0.0335(3) Uani 1 1 d . . .
F20 F 0.34713(7) 0.41736(10) 0.55734(6) 0.0317(3) Uani 1 1 d . . .
F21 F 0.17588(7) 0.42083(9) 0.42770(6) 0.0307(3) Uani 1 1 d . . .
F22 F 0.20671(8) 0.63466(10) 0.42953(7) 0.0377(3) Uani 1 1 d . . .
F23 F 0.35740(8) 0.70644(9) 0.43495(7) 0.0369(3) Uani 1 1 d . . .
F24 F 0.47727(7) 0.56104(10) 0.43595(7) 0.0356(3) Uani 1 1 d . . .
F25 F 0.44682(7) 0.34882(9) 0.43279(6) 0.0302(3) Uani 1 1 d . . .
F26 F 0.19662(7) 0.30745(9) 0.31776(6) 0.0289(3) Uani 1 1 d . . .
F27 F 0.20584(8) 0.20086(11) 0.21045(6) 0.0367(3) Uani 1 1 d . . .
F28 F 0.31711(9) 0.04354(11) 0.21343(7) 0.0436(4) Uani 1 1 d . . .
F29 F 0.42234(8) -0.00092(11) 0.32583(7) 0.0426(4) Uani 1 1 d . . .
F30 F 0.41538(7) 0.10589(10) 0.43319(6) 0.0306(3) Uani 1 1 d . . .
Ga1 Ga 0.282769(13) 0.192189(18) 0.510482(11) 0.01994(6) 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 1.385(3) . ?
C1 C6 1.395(3) . ?
C1 N1 1.417(3) . ?
C2 F1 1.345(2) . ?
C2 C3 1.382(3) . ?
C3 F2 1.343(2) . ?
C3 C4 1.373(3) . ?
C4 F3 1.349(2) . ?
C4 C5 1.372(3) . ?
C5 F4 1.347(2) . ?
C5 C6 1.387(3) . ?
C6 F5 1.341(2) . ?
C7 C12 1.391(3) . ?
C7 C8 1.394(3) . ?
C7 N1 1.418(3) . ?
C8 F6 1.350(2) . ?
C8 C9 1.379(3) . ?
C9 F7 1.343(2) . ?
C9 C10 1.376(3) . ?
C10 F8 1.347(2) . ?
C10 C11 1.372(3) . ?
C11 F9 1.343(2) . ?
C11 C12 1.383(3) . ?
C12 F10 1.350(2) . ?
C13 C14 1.386(3) . ?
C13 C18 1.394(3) . ?
C13 N2 1.421(3) . ?
C14 F11 1.353(2) . ?
C14 C15 1.372(3) . ?
C15 F12 1.344(2) . ?
C15 C16 1.382(3) . ?
C16 F13 1.340(2) . ?
C16 C17 1.370(3) . ?
C17 F14 1.344(2) . ?
C17 C18 1.380(3) . ?
C18 F15 1.340(2) . ?
C19 C24 1.390(3) . ?
C19 C20 1.399(3) . ?
C19 N2 1.418(3) . ?
C20 F16 1.345(2) . ?
C20 C21 1.381(3) . ?
C21 F17 1.336(3) . ?
C21 C22 1.384(3) . ?
C22 F18 1.336(2) . ?
C22 C23 1.374(3) . ?
C23 F19 1.338(2) . ?
C23 C24 1.376(3) . ?
C24 F20 1.348(2) . ?
C25 C26 1.387(3) . ?
C25 C30 1.390(3) . ?
C25 N3 1.424(3) . ?
C26 F21 1.341(2) . ?
C26 C27 1.386(3) . ?
C27 F22 1.340(2) . ?
C27 C28 1.373(3) . ?
C28 F23 1.345(2) . ?
C28 C29 1.379(3) . ?
C29 F24 1.340(2) . ?
C29 C30 1.378(3) . ?
C30 F25 1.344(2) . ?
C31 C36 1.389(3) . ?
C31 C32 1.402(3) . ?
C31 N3 1.420(3) . ?
C32 F26 1.342(2) . ?
C32 C33 1.378(3) . ?
C33 F27 1.339(2) . ?
C33 C34 1.381(3) . ?
C34 F28 1.339(3) . ?
C34 C35 1.378(3) . ?
C35 F29 1.340(2) . ?
C35 C36 1.378(3) . ?
C36 F30 1.344(2) . ?
C37 O1 1.472(3) . ?
C37 C38 1.522(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.535(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.527(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O1 1.458(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.381(4) . ?
C41 C42 1.389(4) . ?
C41 C47 1.499(4) . ?
C42 C43 1.398(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.364(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.382(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.396(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
N1 Ga1 1.9014(17) . ?
N2 Ga1 1.8982(17) . ?
N3 Ga1 1.8888(18) . ?
O1 Ga1 1.9782(14) . ?

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 116.19(18) . . ?
C2 C1 N1 121.01(18) . . ?
C6 C1 N1 122.75(19) . . ?
F1 C2 C3 117.92(19) . . ?
F1 C2 C1 119.35(18) . . ?
C3 C2 C1 122.73(19) . . ?
F2 C3 C4 120.3(2) . . ?
F2 C3 C2 120.18(19) . . ?
C4 C3 C2 119.5(2) . . ?
F3 C4 C5 120.0(2) . . ?
F3 C4 C3 120.2(2) . . ?
C5 C4 C3 119.8(2) . . ?
F4 C5 C4 120.38(19) . . ?
F4 C5 C6 119.5(2) . . ?
C4 C5 C6 120.1(2) . . ?
F5 C6 C5 118.03(19) . . ?
F5 C6 C1 120.30(18) . . ?
C5 C6 C1 121.6(2) . . ?
C12 C7 C8 115.8(2) . . ?
C12 C7 N1 122.13(19) . . ?
C8 C7 N1 122.05(18) . . ?
F6 C8 C9 117.97(19) . . ?
F6 C8 C7 119.50(19) . . ?
C9 C8 C7 122.46(19) . . ?
F7 C9 C10 119.9(2) . . ?
F7 C9 C8 120.34(19) . . ?
C10 C9 C8 119.7(2) . . ?
F8 C10 C11 120.33(19) . . ?
F8 C10 C9 119.7(2) . . ?
C11 C10 C9 119.9(2) . . ?
F9 C11 C10 120.2(2) . . ?
F9 C11 C12 120.2(2) . . ?
C10 C11 C12 119.6(2) . . ?
F10 C12 C11 118.27(18) . . ?
F10 C12 C7 119.14(19) . . ?
C11 C12 C7 122.6(2) . . ?
C14 C13 C18 116.65(19) . . ?
C14 C13 N2 121.80(18) . . ?
C18 C13 N2 121.55(19) . . ?
F11 C14 C15 118.70(19) . . ?
F11 C14 C13 118.96(18) . . ?
C15 C14 C13 122.30(19) . . ?
F12 C15 C14 121.06(19) . . ?
F12 C15 C16 119.41(19) . . ?
C14 C15 C16 119.5(2) . . ?
F13 C16 C17 120.08(19) . . ?
F13 C16 C15 119.9(2) . . ?
C17 C16 C15 120.0(2) . . ?
F14 C17 C16 119.67(19) . . ?
F14 C17 C18 120.5(2) . . ?
C16 C17 C18 119.8(2) . . ?
F15 C18 C17 119.16(18) . . ?
F15 C18 C13 119.12(19) . . ?
C17 C18 C13 121.7(2) . . ?
C24 C19 C20 114.66(19) . . ?
C24 C19 N2 122.20(19) . . ?
C20 C19 N2 123.14(19) . . ?
F16 C20 C21 117.4(2) . . ?
F16 C20 C19 120.07(19) . . ?
C21 C20 C19 122.5(2) . . ?
F17 C21 C20 120.0(2) . . ?
F17 C21 C22 119.7(2) . . ?
C20 C21 C22 120.3(2) . . ?
F18 C22 C23 120.5(2) . . ?
F18 C22 C21 120.4(2) . . ?
C23 C22 C21 119.0(2) . . ?
F19 C23 C22 120.44(19) . . ?
F19 C23 C24 120.1(2) . . ?
C22 C23 C24 119.5(2) . . ?
F20 C24 C23 117.64(19) . . ?
F20 C24 C19 118.36(18) . . ?
C23 C24 C19 124.0(2) . . ?
C26 C25 C30 116.82(18) . . ?
C26 C25 N3 122.94(19) . . ?
C30 C25 N3 120.18(19) . . ?
F21 C26 C27 118.28(19) . . ?
F21 C26 C25 120.02(18) . . ?
C27 C26 C25 121.7(2) . . ?
F22 C27 C28 119.85(19) . . ?
F22 C27 C26 120.4(2) . . ?
C28 C27 C26 119.7(2) . . ?
F23 C28 C27 120.3(2) . . ?
F23 C28 C29 119.6(2) . . ?
C27 C28 C29 120.10(19) . . ?
F24 C29 C30 119.6(2) . . ?
F24 C29 C28 120.95(19) . . ?
C30 C29 C28 119.4(2) . . ?
F25 C30 C29 118.33(19) . . ?
F25 C30 C25 119.46(18) . . ?
C29 C30 C25 122.2(2) . . ?
C36 C31 C32 115.85(19) . . ?
C36 C31 N3 122.97(19) . . ?
C32 C31 N3 121.18(18) . . ?
F26 C32 C33 117.91(19) . . ?
F26 C32 C31 119.68(19) . . ?
C33 C32 C31 122.4(2) . . ?
F27 C33 C32 120.3(2) . . ?
F27 C33 C34 119.8(2) . . ?
C32 C33 C34 119.9(2) . . ?
F28 C34 C35 120.6(2) . . ?
F28 C34 C33 120.3(2) . . ?
C35 C34 C33 119.2(2) . . ?
F29 C35 C36 119.7(2) . . ?
F29 C35 C34 119.9(2) . . ?
C36 C35 C34 120.4(2) . . ?
F30 C36 C35 118.06(19) . . ?
F30 C36 C31 119.61(19) . . ?
C35 C36 C31 122.3(2) . . ?
O1 C37 C38 104.17(17) . . ?
O1 C37 H37A 110.9 . . ?
C38 C37 H37A 110.9 . . ?
O1 C37 H37B 110.9 . . ?
C38 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
C37 C38 C39 104.44(19) . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C40 C39 C38 105.83(18) . . ?
C40 C39 H39A 110.6 . . ?
C38 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C38 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
O1 C40 C39 103.76(18) . . ?
O1 C40 H40A 111.0 . . ?
C39 C40 H40A 111.0 . . ?
O1 C40 H40B 111.0 . . ?
C39 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C46 C41 C42 117.9(3) . . ?
C46 C41 C47 120.7(2) . . ?
C42 C41 C47 121.4(3) . . ?
C41 C42 C43 120.9(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C41 C46 C45 121.3(3) . . ?
C41 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C1 N1 C7 113.71(16) . . ?
C1 N1 Ga1 126.18(14) . . ?
C7 N1 Ga1 120.04(13) . . ?
C19 N2 C13 113.41(17) . . ?
C19 N2 Ga1 125.40(13) . . ?
C13 N2 Ga1 121.18(13) . . ?
C31 N3 C25 111.81(17) . . ?
C31 N3 Ga1 122.42(13) . . ?
C25 N3 Ga1 125.64(14) . . ?
C40 O1 C37 105.45(15) . . ?
C40 O1 Ga1 131.56(13) . . ?
C37 O1 Ga1 122.91(12) . . ?
N3 Ga1 N2 123.58(7) . . ?
N3 Ga1 N1 104.12(7) . . ?
N2 Ga1 N1 116.58(7) . . ?
N3 Ga1 O1 110.83(7) . . ?
N2 Ga1 O1 93.46(7) . . ?
N1 Ga1 O1 106.90(6) . . ?

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 -178.75(19) . . . . ?
N1 C1 C2 F1 -1.1(3) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
N1 C1 C2 C3 178.35(19) . . . . ?
F1 C2 C3 F2 0.0(3) . . . . ?
C1 C2 C3 F2 -179.4(2) . . . . ?
F1 C2 C3 C4 180.0(2) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
F2 C3 C4 F3 -0.7(3) . . . . ?
C2 C3 C4 F3 179.4(2) . . . . ?
F2 C3 C4 C5 179.5(2) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
F3 C4 C5 F4 1.3(3) . . . . ?
C3 C4 C5 F4 -178.9(2) . . . . ?
F3 C4 C5 C6 179.3(2) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
F4 C5 C6 F5 2.2(3) . . . . ?
C4 C5 C6 F5 -175.9(2) . . . . ?
F4 C5 C6 C1 -179.8(2) . . . . ?
C4 C5 C6 C1 2.1(3) . . . . ?
C2 C1 C6 F5 175.96(19) . . . . ?
N1 C1 C6 F5 -1.7(3) . . . . ?
C2 C1 C6 C5 -2.0(3) . . . . ?
N1 C1 C6 C5 -179.6(2) . . . . ?
C12 C7 C8 F6 177.89(18) . . . . ?
N1 C7 C8 F6 0.1(3) . . . . ?
C12 C7 C8 C9 1.0(3) . . . . ?
N1 C7 C8 C9 -176.7(2) . . . . ?
F6 C8 C9 F7 0.7(3) . . . . ?
C7 C8 C9 F7 177.57(19) . . . . ?
F6 C8 C9 C10 -176.18(19) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
F7 C9 C10 F8 0.5(3) . . . . ?
C8 C9 C10 F8 177.4(2) . . . . ?
F7 C9 C10 C11 -178.3(2) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
F8 C10 C11 F9 3.0(3) . . . . ?
C9 C10 C11 F9 -178.18(19) . . . . ?
F8 C10 C11 C12 -178.42(19) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
F9 C11 C12 F10 -1.2(3) . . . . ?
C10 C11 C12 F10 -179.84(19) . . . . ?
F9 C11 C12 C7 -179.95(19) . . . . ?
C10 C11 C12 C7 1.4(3) . . . . ?
C8 C7 C12 F10 179.18(18) . . . . ?
N1 C7 C12 F10 -3.1(3) . . . . ?
C8 C7 C12 C11 -2.1(3) . . . . ?
N1 C7 C12 C11 175.65(19) . . . . ?
C18 C13 C14 F11 -176.17(18) . . . . ?
N2 C13 C14 F11 4.2(3) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
N2 C13 C14 C15 -178.1(2) . . . . ?
F11 C14 C15 F12 -2.6(3) . . . . ?
C13 C14 C15 F12 179.69(19) . . . . ?
F11 C14 C15 C16 176.30(19) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
F12 C15 C16 F13 2.3(3) . . . . ?
C14 C15 C16 F13 -176.6(2) . . . . ?
F12 C15 C16 C17 -179.8(2) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
F13 C16 C17 F14 -4.1(3) . . . . ?
C15 C16 C17 F14 178.0(2) . . . . ?
F13 C16 C17 C18 176.6(2) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
F14 C17 C18 F15 3.3(3) . . . . ?
C16 C17 C18 F15 -177.40(19) . . . . ?
F14 C17 C18 C13 -177.85(19) . . . . ?
C16 C17 C18 C13 1.5(3) . . . . ?
C14 C13 C18 F15 177.34(19) . . . . ?
N2 C13 C18 F15 -3.1(3) . . . . ?
C14 C13 C18 C17 -1.6(3) . . . . ?
N2 C13 C18 C17 178.0(2) . . . . ?
C24 C19 C20 F16 -176.43(17) . . . . ?
N2 C19 C20 F16 3.1(3) . . . . ?
C24 C19 C20 C21 2.5(3) . . . . ?
N2 C19 C20 C21 -177.99(19) . . . . ?
F16 C20 C21 F17 -0.8(3) . . . . ?
C19 C20 C21 F17 -179.68(19) . . . . ?
F16 C20 C21 C22 178.72(18) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
F17 C21 C22 F18 -2.0(3) . . . . ?
C20 C21 C22 F18 178.5(2) . . . . ?
F17 C21 C22 C23 177.90(19) . . . . ?
C20 C21 C22 C23 -1.6(3) . . . . ?
F18 C22 C23 F19 -0.5(3) . . . . ?
C21 C22 C23 F19 179.59(19) . . . . ?
F18 C22 C23 C24 -179.17(19) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
F19 C23 C24 F20 2.5(3) . . . . ?
C22 C23 C24 F20 -178.78(19) . . . . ?
F19 C23 C24 C19 -177.09(18) . . . . ?
C22 C23 C24 C19 1.6(3) . . . . ?
C20 C19 C24 F20 177.18(18) . . . . ?
N2 C19 C24 F20 -2.4(3) . . . . ?
C20 C19 C24 C23 -3.2(3) . . . . ?
N2 C19 C24 C23 177.25(19) . . . . ?
C30 C25 C26 F21 177.57(19) . . . . ?
N3 C25 C26 F21 -5.4(3) . . . . ?
C30 C25 C26 C27 -2.9(3) . . . . ?
N3 C25 C26 C27 174.2(2) . . . . ?
F21 C26 C27 F22 -0.1(3) . . . . ?
C25 C26 C27 F22 -179.6(2) . . . . ?
F21 C26 C27 C28 -179.8(2) . . . . ?
C25 C26 C27 C28 0.7(4) . . . . ?
F22 C27 C28 F23 1.3(3) . . . . ?
C26 C27 C28 F23 -179.0(2) . . . . ?
F22 C27 C28 C29 -178.4(2) . . . . ?
C26 C27 C28 C29 1.3(4) . . . . ?
F23 C28 C29 F24 1.4(3) . . . . ?
C27 C28 C29 F24 -178.9(2) . . . . ?
F23 C28 C29 C30 179.3(2) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
F24 C29 C30 F25 -0.7(3) . . . . ?
C28 C29 C30 F25 -178.6(2) . . . . ?
F24 C29 C30 C25 176.57(19) . . . . ?
C28 C29 C30 C25 -1.4(4) . . . . ?
C26 C25 C30 F25 -179.51(19) . . . . ?
N3 C25 C30 F25 3.3(3) . . . . ?
C26 C25 C30 C29 3.3(3) . . . . ?
N3 C25 C30 C29 -173.9(2) . . . . ?
C36 C31 C32 F26 179.59(18) . . . . ?
N3 C31 C32 F26 0.1(3) . . . . ?
C36 C31 C32 C33 0.7(3) . . . . ?
N3 C31 C32 C33 -178.78(19) . . . . ?
F26 C32 C33 F27 -0.4(3) . . . . ?
C31 C32 C33 F27 178.52(19) . . . . ?
F26 C32 C33 C34 -178.24(19) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
F27 C33 C34 F28 0.5(3) . . . . ?
C32 C33 C34 F28 178.4(2) . . . . ?
F27 C33 C34 C35 -179.1(2) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
F28 C34 C35 F29 2.1(3) . . . . ?
C33 C34 C35 F29 -178.3(2) . . . . ?
F28 C34 C35 C36 -179.2(2) . . . . ?
C33 C34 C35 C36 0.4(3) . . . . ?
F29 C35 C36 F30 0.0(3) . . . . ?
C34 C35 C36 F30 -178.7(2) . . . . ?
F29 C35 C36 C31 179.80(19) . . . . ?
C34 C35 C36 C31 1.1(3) . . . . ?
C32 C31 C36 F30 178.16(18) . . . . ?
N3 C31 C36 F30 -2.3(3) . . . . ?
C32 C31 C36 C35 -1.6(3) . . . . ?
N3 C31 C36 C35 177.9(2) . . . . ?
O1 C37 C38 C39 -24.4(2) . . . . ?
C37 C38 C39 C40 1.2(2) . . . . ?
C38 C39 C40 O1 22.6(2) . . . . ?
C46 C41 C42 C43 1.4(4) . . . . ?
C47 C41 C42 C43 -177.9(2) . . . . ?
C41 C42 C43 C44 -0.9(4) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C43 C44 C45 C46 0.8(4) . . . . ?
C42 C41 C46 C45 -0.8(4) . . . . ?
C47 C41 C46 C45 178.4(2) . . . . ?
C44 C45 C46 C41 -0.2(4) . . . . ?
C2 C1 N1 C7 -61.0(3) . . . . ?
C6 C1 N1 C7 116.5(2) . . . . ?
C2 C1 N1 Ga1 116.0(2) . . . . ?
C6 C1 N1 Ga1 -66.4(3) . . . . ?
C12 C7 N1 C1 129.1(2) . . . . ?
C8 C7 N1 C1 -53.3(3) . . . . ?
C12 C7 N1 Ga1 -48.2(3) . . . . ?
C8 C7 N1 Ga1 129.48(18) . . . . ?
C24 C19 N2 C13 -132.5(2) . . . . ?
C20 C19 N2 C13 48.0(3) . . . . ?
C24 C19 N2 Ga1 46.2(3) . . . . ?
C20 C19 N2 Ga1 -133.31(18) . . . . ?
C14 C13 N2 C19 -106.9(2) . . . . ?
C18 C13 N2 C19 73.5(3) . . . . ?
C14 C13 N2 Ga1 74.3(2) . . . . ?
C18 C13 N2 Ga1 -105.3(2) . . . . ?
C36 C31 N3 C25 119.1(2) . . . . ?
C32 C31 N3 C25 -61.4(3) . . . . ?
C36 C31 N3 Ga1 -56.9(2) . . . . ?
C32 C31 N3 Ga1 122.55(18) . . . . ?
C26 C25 N3 C31 112.6(2) . . . . ?
C30 C25 N3 C31 -70.4(3) . . . . ?
C26 C25 N3 Ga1 -71.6(3) . . . . ?
C30 C25 N3 Ga1 105.4(2) . . . . ?
C39 C40 O1 C37 -39.0(2) . . . . ?
C39 C40 O1 Ga1 137.54(15) . . . . ?
C38 C37 O1 C40 40.1(2) . . . . ?
C38 C37 O1 Ga1 -136.80(14) . . . . ?
C31 N3 Ga1 N2 -158.32(14) . . . . ?
C25 N3 Ga1 N2 26.2(2) . . . . ?
C31 N3 Ga1 N1 -22.21(17) . . . . ?
C25 N3 Ga1 N1 162.35(16) . . . . ?
C31 N3 Ga1 O1 92.41(16) . . . . ?
C25 N3 Ga1 O1 -83.03(17) . . . . ?
C19 N2 Ga1 N3 -82.55(18) . . . . ?
C13 N2 Ga1 N3 96.06(16) . . . . ?
C19 N2 Ga1 N1 146.19(16) . . . . ?
C13 N2 Ga1 N1 -35.20(18) . . . . ?
C19 N2 Ga1 O1 35.34(17) . . . . ?
C13 N2 Ga1 O1 -146.05(16) . . . . ?
C1 N1 Ga1 N3 150.12(17) . . . . ?
C7 N1 Ga1 N3 -32.98(17) . . . . ?
C1 N1 Ga1 N2 -70.11(18) . . . . ?
C7 N1 Ga1 N2 106.79(16) . . . . ?
C1 N1 Ga1 O1 32.75(18) . . . . ?
C7 N1 Ga1 O1 -150.35(15) . . . . ?
C40 O1 Ga1 N3 2.64(19) . . . . ?
C37 O1 Ga1 N3 178.64(14) . . . . ?
C40 O1 Ga1 N2 -125.37(17) . . . . ?
C37 O1 Ga1 N2 50.63(15) . . . . ?
C40 O1 Ga1 N1 115.50(17) . . . . ?
C37 O1 Ga1 N1 -68.50(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.057
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene / Hexane'
_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_jfk441
_audit_block_doi                 10.5517/ccdc.csd.cc25jrn4
_database_code_depnum_ccdc_archive 'CCDC 2012106'
loop_
_audit_author_name
_audit_author_address
'Klaus Harms'
;Philipps Universitaet Marburg, Fachbereich Chemie
Germany
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Ga(N(C6F5)2)3 x PMe3'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H9 F30 Ga N3 P, 0.09(C42 H48)'
_chemical_formula_sum            'C42.57 H13.08 F30 Ga N3 P'
_chemical_formula_weight         1237.17

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   13.1449(5)
_cell_length_b                   13.1449(5)
_cell_length_c                   86.201(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     12899(1)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19608
_cell_measurement_theta_min      1.415
_cell_measurement_theta_max      25.775

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7260
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_T_max  1.0402
_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            45151
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -108
_diffrn_reflns_limit_l_max       96
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         26.75
_reflns_number_total             3062
_reflns_number_gt                1953
_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    'SIR2004 (Giacovazzo et al, 2004)'
_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)+(0.0340P)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         3062
_refine_ls_number_parameters     241
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_restrained_S_all      0.921
_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
Ga1 Ga 0.6667 0.3333 0.453284(6) 0.02423(13) Uani 1 3 d S . .
P1 P 0.6667 0.3333 0.425008(15) 0.0326(3) Uani 1 3 d S . .
F1 F 0.45441(14) 0.31639(14) 0.43892(2) 0.0348(4) Uani 1 1 d . . .
F2 F 0.24050(15) 0.29125(17) 0.43949(2) 0.0534(5) Uani 1 1 d . . .
F3 F 0.18091(15) 0.40125(18) 0.46190(3) 0.0659(6) Uani 1 1 d . . .
F4 F 0.34347(17) 0.53313(18) 0.48363(3) 0.0586(6) Uani 1 1 d . . .
F5 F 0.55364(14) 0.55219(15) 0.48404(2) 0.0412(5) Uani 1 1 d . . .
F6 F 0.70272(13) 0.65973(13) 0.445207(19) 0.0336(4) Uani 1 1 d . . .
F7 F 0.87637(15) 0.86737(14) 0.45575(2) 0.0413(4) Uani 1 1 d . . .
F8 F 0.99307(14) 0.87491(14) 0.48252(2) 0.0415(5) Uani 1 1 d . . .
F9 F 0.92776(15) 0.67632(14) 0.49866(2) 0.0407(4) Uani 1 1 d . . .
F10 F 0.75308(14) 0.46944(13) 0.488464(18) 0.0339(4) Uani 1 1 d . . .
N1 N 0.62832(19) 0.44861(19) 0.46068(3) 0.0257(5) Uani 1 1 d . . .
C1 C 0.5170(2) 0.4398(2) 0.46096(3) 0.0262(6) Uani 1 1 d . . .
C2 C 0.4305(2) 0.3739(3) 0.45013(4) 0.0310(7) Uani 1 1 d . . .
C3 C 0.3191(3) 0.3596(3) 0.45033(4) 0.0388(8) Uani 1 1 d . . .
C4 C 0.2894(3) 0.4138(3) 0.46148(4) 0.0454(9) Uani 1 1 d . . .
C5 C 0.3714(3) 0.4810(3) 0.47250(4) 0.0413(8) Uani 1 1 d . . .
C6 C 0.4813(2) 0.4918(3) 0.47232(3) 0.0323(7) Uani 1 1 d . . .
C7 C 0.7213(2) 0.5573(2) 0.46641(3) 0.0253(6) Uani 1 1 d . . .
C8 C 0.7562(2) 0.6616(2) 0.45857(3) 0.0275(6) Uani 1 1 d . . .
C9 C 0.8454(3) 0.7686(2) 0.46391(4) 0.0323(7) Uani 1 1 d . . .
C10 C 0.9040(2) 0.7730(2) 0.47741(4) 0.0322(7) Uani 1 1 d . . .
C11 C 0.8715(2) 0.6716(2) 0.48544(3) 0.0306(7) Uani 1 1 d . . .
C12 C 0.7819(3) 0.5658(2) 0.48016(3) 0.0285(6) Uani 1 1 d . . .
C37 C 0.5419(3) 0.2050(3) 0.41659(4) 0.0410(8) Uani 1 1 d . . .
H37A H 0.5498 0.2076 0.4055 0.062 Uiso 1 1 calc R . .
H37B H 0.4708 0.2042 0.4193 0.062 Uiso 1 1 calc R . .
H37C H 0.5392 0.1352 0.4205 0.062 Uiso 1 1 calc R . .
C901 C 0.3990(14) 0.636(2) 0.4165(5) 0.120(5) Uani 0.17 1 d PGU A -1
C902 C 0.3463(18) 0.601(2) 0.4020(4) 0.120(5) Uani 0.17 1 d PGU A -1
H902 H 0.3924 0.6229 0.3931 0.145 Uiso 0.17 1 calc PR A -1
C903 C 0.2248(19) 0.533(3) 0.4009(4) 0.120(5) Uani 0.17 1 d PGU A -1
H903 H 0.1896 0.5095 0.3912 0.145 Uiso 0.17 1 calc PR A -1
C904 C 0.1560(15) 0.501(4) 0.4142(4) 0.120(5) Uani 0.17 1 d PGU A -1
H904 H 0.0747 0.4551 0.4134 0.145 Uiso 0.17 1 calc PR A -1
C905 C 0.2086(19) 0.536(3) 0.4287(4) 0.120(5) Uani 0.17 1 d PGU A -1
H905 H 0.1625 0.5140 0.4376 0.145 Uiso 0.17 1 calc PR A -1
C906 C 0.3301(19) 0.604(2) 0.4298(4) 0.120(5) Uani 0.17 1 d PGU A -1
H906 H 0.3653 0.6274 0.4395 0.145 Uiso 0.17 1 calc PR A -1
C907 C 0.525(3) 0.697(5) 0.4166(8) 0.120(5) Uani 0.17 1 d PU A -1
H90A H 0.5520 0.6482 0.4120 0.181 Uiso 0.17 1 calc PR A -1
H90B H 0.5532 0.7158 0.4271 0.181 Uiso 0.17 1 calc PR A -1
H90C H 0.5548 0.7686 0.4107 0.181 Uiso 0.17 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
Ga1 N1 1.929(2) 3_665 ?
Ga1 N1 1.929(2) 2_655 ?
Ga1 N1 1.929(2) . ?
Ga1 P1 2.4375(14) . ?
P1 C37 1.815(3) 2_655 ?
P1 C37 1.815(3) . ?
P1 C37 1.815(3) 3_665 ?
F1 C2 1.357(3) . ?
F2 C3 1.349(3) . ?
F3 C4 1.352(3) . ?
F4 C5 1.333(3) . ?
F5 C6 1.341(3) . ?
F6 C8 1.344(3) . ?
F7 C9 1.348(3) . ?
F8 C10 1.339(3) . ?
F9 C11 1.343(3) . ?
F10 C12 1.334(3) . ?
N1 C1 1.410(3) . ?
N1 C7 1.425(3) . ?
C1 C2 1.389(4) . ?
C1 C6 1.402(4) . ?
C2 C3 1.379(4) . ?
C3 C4 1.364(4) . ?
C4 C5 1.376(5) . ?
C5 C6 1.379(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.401(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.382(4) . ?
C10 C11 1.367(4) . ?
C11 C12 1.375(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C901 C902 1.3900 . ?
C901 C906 1.3900 . ?
C901 C907 1.44(3) . ?
C902 C903 1.3900 . ?
C902 H902 0.9300 . ?
C903 C904 1.3900 . ?
C903 H903 0.9300 . ?
C904 C905 1.3900 . ?
C904 H904 0.9300 . ?
C905 C906 1.3900 . ?
C905 H905 0.9300 . ?
C906 H906 0.9300 . ?
C907 H90A 0.9600 . ?
C907 H90B 0.9600 . ?
C907 H90C 0.9600 . ?

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
N1 Ga1 N1 109.64(7) 3_665 2_655 ?
N1 Ga1 N1 109.64(7) 3_665 . ?
N1 Ga1 N1 109.64(7) 2_655 . ?
N1 Ga1 P1 109.31(7) 3_665 . ?
N1 Ga1 P1 109.31(7) 2_655 . ?
N1 Ga1 P1 109.31(7) . . ?
C37 P1 C37 105.10(13) 2_655 . ?
C37 P1 C37 105.10(13) 2_655 3_665 ?
C37 P1 C37 105.10(13) . 3_665 ?
C37 P1 Ga1 113.56(11) 2_655 . ?
C37 P1 Ga1 113.56(11) . . ?
C37 P1 Ga1 113.56(11) 3_665 . ?
C1 N1 C7 114.3(2) . . ?
C1 N1 Ga1 127.57(17) . . ?
C7 N1 Ga1 118.16(17) . . ?
C2 C1 C6 113.8(2) . . ?
C2 C1 N1 122.2(2) . . ?
C6 C1 N1 123.9(2) . . ?
F1 C2 C3 117.3(3) . . ?
F1 C2 C1 118.7(2) . . ?
C3 C2 C1 124.0(3) . . ?
F2 C3 C4 120.8(3) . . ?
F2 C3 C2 119.3(3) . . ?
C4 C3 C2 119.9(3) . . ?
F3 C4 C3 121.0(3) . . ?
F3 C4 C5 120.0(3) . . ?
C3 C4 C5 119.0(3) . . ?
F4 C5 C4 119.9(3) . . ?
F4 C5 C6 119.9(3) . . ?
C4 C5 C6 120.2(3) . . ?
F5 C6 C5 116.7(3) . . ?
F5 C6 C1 120.2(2) . . ?
C5 C6 C1 123.1(3) . . ?
C8 C7 C12 116.1(2) . . ?
C8 C7 N1 121.1(2) . . ?
C12 C7 N1 122.8(2) . . ?
F6 C8 C9 118.2(2) . . ?
F6 C8 C7 119.2(2) . . ?
C9 C8 C7 122.5(3) . . ?
F7 C9 C10 120.4(3) . . ?
F7 C9 C8 120.0(3) . . ?
C10 C9 C8 119.5(3) . . ?
F8 C10 C11 120.0(3) . . ?
F8 C10 C9 120.6(3) . . ?
C11 C10 C9 119.4(3) . . ?
F9 C11 C10 119.2(3) . . ?
F9 C11 C12 120.1(3) . . ?
C10 C11 C12 120.7(3) . . ?
F10 C12 C11 118.4(2) . . ?
F10 C12 C7 119.9(2) . . ?
C11 C12 C7 121.7(2) . . ?
P1 C37 H37A 109.5 . . ?
P1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
P1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C902 C901 C906 120.00(8) . . ?
C902 C901 C907 116(3) . . ?
C906 C901 C907 124(3) . . ?
C901 C902 C903 120.00(5) . . ?
C901 C902 H902 120.0 . . ?
C903 C902 H902 120.0 . . ?
C902 C903 C904 120.0 . . ?
C902 C903 H903 120.0 . . ?
C904 C903 H903 120.0 . . ?
C903 C904 C905 120.00(8) . . ?
C903 C904 H904 120.0 . . ?
C905 C904 H904 120.0 . . ?
C906 C905 C904 120.0 . . ?
C906 C905 H905 120.0 . . ?
C904 C905 H905 120.0 . . ?
C905 C906 C901 120.0 . . ?
C905 C906 H906 120.0 . . ?
C901 C906 H906 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
N1 Ga1 P1 C37 12.46(14) 3_665 . . 2_655 ?
N1 Ga1 P1 C37 -107.54(14) 2_655 . . 2_655 ?
N1 Ga1 P1 C37 132.46(14) . . . 2_655 ?
N1 Ga1 P1 C37 132.46(13) 3_665 . . . ?
N1 Ga1 P1 C37 12.46(13) 2_655 . . . ?
N1 Ga1 P1 C37 -107.54(13) . . . . ?
N1 Ga1 P1 C37 -107.54(14) 3_665 . . 3_665 ?
N1 Ga1 P1 C37 132.46(14) 2_655 . . 3_665 ?
N1 Ga1 P1 C37 12.46(14) . . . 3_665 ?
N1 Ga1 N1 C1 -164.49(18) 3_665 . . . ?
N1 Ga1 N1 C1 -44.1(3) 2_655 . . . ?
P1 Ga1 N1 C1 75.7(2) . . . . ?
N1 Ga1 N1 C7 16.6(3) 3_665 . . . ?
N1 Ga1 N1 C7 136.99(14) 2_655 . . . ?
P1 Ga1 N1 C7 -103.21(19) . . . . ?
C7 N1 C1 C2 149.2(3) . . . . ?
Ga1 N1 C1 C2 -29.7(4) . . . . ?
C7 N1 C1 C6 -33.4(4) . . . . ?
Ga1 N1 C1 C6 147.7(2) . . . . ?
C6 C1 C2 F1 -177.8(2) . . . . ?
N1 C1 C2 F1 -0.1(4) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
N1 C1 C2 C3 177.5(3) . . . . ?
F1 C2 C3 F2 -0.6(4) . . . . ?
C1 C2 C3 F2 -178.3(3) . . . . ?
F1 C2 C3 C4 178.9(3) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
F2 C3 C4 F3 -0.6(5) . . . . ?
C2 C3 C4 F3 179.9(3) . . . . ?
F2 C3 C4 C5 178.8(3) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
F3 C4 C5 F4 0.4(5) . . . . ?
C3 C4 C5 F4 -179.0(3) . . . . ?
F3 C4 C5 C6 178.6(3) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
F4 C5 C6 F5 2.6(5) . . . . ?
C4 C5 C6 F5 -175.6(3) . . . . ?
F4 C5 C6 C1 -179.8(3) . . . . ?
C4 C5 C6 C1 2.0(5) . . . . ?
C2 C1 C6 F5 176.0(3) . . . . ?
N1 C1 C6 F5 -1.6(4) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
N1 C1 C6 C5 -179.1(3) . . . . ?
C1 N1 C7 C8 -66.9(3) . . . . ?
Ga1 N1 C7 C8 112.2(3) . . . . ?
C1 N1 C7 C12 112.7(3) . . . . ?
Ga1 N1 C7 C12 -68.2(3) . . . . ?
C12 C7 C8 F6 179.3(2) . . . . ?
N1 C7 C8 F6 -1.2(4) . . . . ?
C12 C7 C8 C9 -0.2(4) . . . . ?
N1 C7 C8 C9 179.4(3) . . . . ?
F6 C8 C9 F7 0.0(4) . . . . ?
C7 C8 C9 F7 179.5(2) . . . . ?
F6 C8 C9 C10 -178.4(3) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
F7 C9 C10 F8 -0.6(4) . . . . ?
C8 C9 C10 F8 177.8(3) . . . . ?
F7 C9 C10 C11 -179.6(3) . . . . ?
C8 C9 C10 C11 -1.2(4) . . . . ?
F8 C10 C11 F9 1.8(4) . . . . ?
C9 C10 C11 F9 -179.2(3) . . . . ?
F8 C10 C11 C12 -178.6(3) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
F9 C11 C12 F10 0.0(4) . . . . ?
C10 C11 C12 F10 -179.6(3) . . . . ?
F9 C11 C12 C7 -179.9(3) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C8 C7 C12 F10 179.5(2) . . . . ?
N1 C7 C12 F10 -0.1(4) . . . . ?
C8 C7 C12 C11 -0.6(4) . . . . ?
N1 C7 C12 C11 179.9(3) . . . . ?
C906 C901 C902 C903 0.0 . . . . ?
C907 C901 C902 C903 175(3) . . . . ?
C901 C902 C903 C904 0.0 . . . . ?
C902 C903 C904 C905 0.0 . . . . ?
C903 C904 C905 C906 0.0 . . . . ?
C904 C905 C906 C901 0.0 . . . . ?
C902 C901 C906 C905 0.0 . . . . ?
C907 C901 C906 C905 -174(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.75
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.054
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene / Hexane'
_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_jfk416
_audit_block_doi                 10.5517/ccdc.csd.cc25jrl2
_database_code_depnum_ccdc_archive 'CCDC 2012104'
loop_
_audit_author_name
_audit_author_address
'Klaus Harms'
;Philipps Universitaet Marburg, Fachbereich Chemie
Germany
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Ga(N(C6F5)2)3 x CNtBu'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H9 F30 Ga1 N4'
_chemical_formula_sum            'C41 H9 F30 Ga N4'
_chemical_formula_weight         1197.24

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'
Ga Ga 0.2307 1.6083 '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                   11.0023(4)
_cell_length_b                   11.1257(5)
_cell_length_c                   19.8025(8)
_cell_angle_alpha                76.581(3)
_cell_angle_beta                 83.893(3)
_cell_angle_gamma                61.802(3)
_cell_volume                     2077.97(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17674
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      27.175

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8675
_exptl_absorpt_correction_T_max  0.9015
_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 2T'
_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            25604
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         26.76
_reflns_number_total             8782
_reflns_number_gt                6266
_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)+(0.0274P)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         8782
_refine_ls_number_parameters     683
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0610
_refine_ls_wR_factor_gt          0.0571
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_restrained_S_all      0.880
_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 0.3086(2) 0.4210(2) 0.36237(12) 0.0177(5) Uani 1 1 d . . .
C2 C 0.4233(2) 0.3311(2) 0.40435(12) 0.0214(5) Uani 1 1 d . . .
C3 C 0.5044(2) 0.3763(2) 0.42863(13) 0.0250(5) Uani 1 1 d . . .
C4 C 0.4721(2) 0.5151(3) 0.40969(13) 0.0250(5) Uani 1 1 d . . .
C5 C 0.3582(2) 0.6079(2) 0.36952(13) 0.0219(5) Uani 1 1 d . . .
C6 C 0.2775(2) 0.5611(2) 0.34607(12) 0.0189(5) Uani 1 1 d . . .
C7 C 0.1482(2) 0.3301(2) 0.38602(12) 0.0182(5) Uani 1 1 d . . .
C8 C 0.0323(2) 0.4281(2) 0.41370(12) 0.0199(5) Uani 1 1 d . . .
C9 C -0.0510(2) 0.3915(2) 0.46202(13) 0.0220(5) Uani 1 1 d . . .
C10 C -0.0199(2) 0.2534(3) 0.48508(13) 0.0243(5) Uani 1 1 d . . .
C11 C 0.0936(2) 0.1533(2) 0.45893(12) 0.0227(5) Uani 1 1 d . . .
C12 C 0.1759(2) 0.1913(2) 0.41011(12) 0.0212(5) Uani 1 1 d . . .
C13 C 0.4870(2) 0.3586(2) 0.15451(12) 0.0171(5) Uani 1 1 d . . .
C14 C 0.6175(2) 0.2794(2) 0.18442(12) 0.0202(5) Uani 1 1 d . . .
C15 C 0.7335(2) 0.2143(2) 0.14584(13) 0.0232(5) Uani 1 1 d . . .
C16 C 0.7226(2) 0.2283(2) 0.07584(13) 0.0250(5) Uani 1 1 d . . .
C17 C 0.5948(3) 0.3074(2) 0.04439(13) 0.0245(5) Uani 1 1 d . . .
C18 C 0.4806(2) 0.3708(2) 0.08355(12) 0.0201(5) Uani 1 1 d . . .
C19 C 0.3025(2) 0.5702(2) 0.17550(12) 0.0174(5) Uani 1 1 d . . .
C20 C 0.3754(2) 0.6446(2) 0.17528(12) 0.0198(5) Uani 1 1 d . . .
C21 C 0.3165(2) 0.7872(2) 0.15391(13) 0.0222(5) Uani 1 1 d . . .
C22 C 0.1803(2) 0.8622(2) 0.13454(13) 0.0216(5) Uani 1 1 d . . .
C23 C 0.1034(2) 0.7927(2) 0.13708(13) 0.0216(5) Uani 1 1 d . . .
C24 C 0.1643(2) 0.6504(2) 0.15726(12) 0.0191(5) Uani 1 1 d . . .
C25 C 0.1647(2) 0.2725(2) 0.14000(13) 0.0222(5) Uani 1 1 d . . .
C26 C 0.2856(2) 0.2057(2) 0.10437(13) 0.0258(5) Uani 1 1 d . . .
C27 C 0.2892(3) 0.2032(3) 0.03493(14) 0.0325(6) Uani 1 1 d . . .
C28 C 0.1681(3) 0.2640(3) -0.00197(14) 0.0343(6) Uani 1 1 d . . .
C29 C 0.0457(3) 0.3275(3) 0.03138(14) 0.0321(6) Uani 1 1 d . . .
C30 C 0.0440(2) 0.3344(2) 0.10012(14) 0.0264(5) Uani 1 1 d . . .
C31 C 0.0697(2) 0.2424(2) 0.25267(12) 0.0180(5) Uani 1 1 d . . .
C32 C -0.0496(2) 0.3401(2) 0.27807(13) 0.0212(5) Uani 1 1 d . . .
C33 C -0.1407(2) 0.3027(2) 0.31947(13) 0.0228(5) Uani 1 1 d . . .
C34 C -0.1141(2) 0.1657(2) 0.33597(13) 0.0232(5) Uani 1 1 d . . .
C35 C 0.0033(2) 0.0660(2) 0.31202(13) 0.0218(5) Uani 1 1 d . . .
C36 C 0.0939(2) 0.1046(2) 0.27116(12) 0.0201(5) Uani 1 1 d . . .
C37 C 0.4615(2) 0.1232(2) 0.27354(13) 0.0219(5) Uani 1 1 d . . .
C38 C 0.6604(2) -0.1296(3) 0.31170(14) 0.0417(5) Uani 1 1 d D . .
N1 N 0.23007(18) 0.37097(18) 0.33523(10) 0.0181(4) Uani 1 1 d . . .
N2 N 0.36679(17) 0.42289(18) 0.19394(10) 0.0166(4) Uani 1 1 d . . .
N3 N 0.16380(18) 0.27940(18) 0.21009(10) 0.0191(4) Uani 1 1 d . . .
N4 N 0.54915(19) 0.0135(2) 0.28939(11) 0.0246(4) Uani 1 1 d . A .
F1 F 0.45795(13) 0.19457(13) 0.42226(8) 0.0291(3) Uani 1 1 d . . .
F2 F 0.61393(13) 0.28632(15) 0.46906(8) 0.0338(3) Uani 1 1 d . . .
F3 F 0.55212(14) 0.55964(15) 0.43184(8) 0.0329(3) Uani 1 1 d . . .
F4 F 0.32628(14) 0.74329(14) 0.35238(8) 0.0296(3) Uani 1 1 d . . .
F5 F 0.16622(12) 0.65492(12) 0.30757(7) 0.0221(3) Uani 1 1 d . . .
F6 F -0.00225(13) 0.56385(13) 0.39276(7) 0.0247(3) Uani 1 1 d . . .
F7 F -0.16329(13) 0.49109(14) 0.48623(7) 0.0280(3) Uani 1 1 d . . .
F8 F -0.10055(14) 0.21853(14) 0.53208(7) 0.0322(3) Uani 1 1 d . . .
F9 F 0.12529(14) 0.01837(13) 0.48003(8) 0.0333(3) Uani 1 1 d . . .
F10 F 0.28420(13) 0.08995(13) 0.38498(7) 0.0265(3) Uani 1 1 d . . .
F11 F 0.63292(12) 0.26570(14) 0.25259(7) 0.0246(3) Uani 1 1 d . . .
F12 F 0.85783(13) 0.13956(14) 0.17711(8) 0.0323(3) Uani 1 1 d . . .
F13 F 0.83449(14) 0.16581(14) 0.03800(8) 0.0358(4) Uani 1 1 d . . .
F14 F 0.58213(15) 0.31952(15) -0.02376(7) 0.0334(3) Uani 1 1 d . . .
F15 F 0.35708(13) 0.44563(13) 0.05134(7) 0.0249(3) Uani 1 1 d . . .
F16 F 0.50884(12) 0.57513(13) 0.19484(8) 0.0279(3) Uani 1 1 d . . .
F17 F 0.39269(13) 0.85337(14) 0.15141(8) 0.0326(4) Uani 1 1 d . . .
F18 F 0.12261(14) 1.00110(13) 0.11249(8) 0.0313(3) Uani 1 1 d . . .
F19 F -0.03045(13) 0.86535(13) 0.11873(8) 0.0321(3) Uani 1 1 d . . .
F20 F 0.08736(12) 0.58455(13) 0.15882(8) 0.0258(3) Uani 1 1 d . . .
F21 F 0.40648(13) 0.14018(15) 0.13955(8) 0.0312(3) Uani 1 1 d . . .
F22 F 0.41074(17) 0.14110(19) 0.00392(9) 0.0495(4) Uani 1 1 d . . .
F23 F 0.17122(19) 0.26226(18) -0.06953(8) 0.0497(4) Uani 1 1 d . . .
F24 F -0.07372(16) 0.38823(16) -0.00395(8) 0.0430(4) Uani 1 1 d . . .
F25 F -0.07902(14) 0.40365(14) 0.12892(8) 0.0339(3) Uani 1 1 d . . .
F26 F -0.07886(13) 0.47487(13) 0.26264(8) 0.0285(3) Uani 1 1 d . . .
F27 F -0.25550(13) 0.40080(14) 0.34248(8) 0.0327(3) Uani 1 1 d . . .
F28 F -0.20304(13) 0.12906(14) 0.37525(7) 0.0310(3) Uani 1 1 d . . .
F29 F 0.02819(14) -0.06742(13) 0.32749(8) 0.0313(3) Uani 1 1 d . . .
F30 F 0.20872(13) 0.00576(13) 0.24879(7) 0.0261(3) Uani 1 1 d . . .
Ga1 Ga 0.28826(2) 0.31551(3) 0.249655(14) 0.01580(6) Uani 1 1 d . . .
C39A C 0.6110(6) -0.2313(5) 0.3055(4) 0.0417(5) Uani 0.517(6) 1 d PD A 1
H39A H 0.5283 -0.2152 0.3339 0.063 Uiso 0.517(6) 1 calc PR A 1
H39B H 0.6835 -0.3266 0.3216 0.063 Uiso 0.517(6) 1 calc PR A 1
H39C H 0.5888 -0.2184 0.2569 0.063 Uiso 0.517(6) 1 calc PR A 1
C40A C 0.6936(6) -0.1388(6) 0.3870(2) 0.0417(5) Uani 0.517(6) 1 d PD A 1
H40A H 0.7301 -0.0739 0.3874 0.063 Uiso 0.517(6) 1 calc PR A 1
H40B H 0.7624 -0.2340 0.4066 0.063 Uiso 0.517(6) 1 calc PR A 1
H40C H 0.6093 -0.1142 0.4149 0.063 Uiso 0.517(6) 1 calc PR A 1
C41A C 0.7869(6) -0.1400(8) 0.2691(5) 0.0417(5) Uani 0.517(6) 1 d PD A 1
H41A H 0.7706 -0.1341 0.2205 0.063 Uiso 0.517(6) 1 calc PR A 1
H41B H 0.8666 -0.2293 0.2869 0.063 Uiso 0.517(6) 1 calc PR A 1
H41C H 0.8050 -0.0634 0.2724 0.063 Uiso 0.517(6) 1 calc PR A 1
C39B C 0.6224(6) -0.2182(6) 0.2770(4) 0.0417(5) Uani 0.483(6) 1 d PD A 2
H39D H 0.5292 -0.2039 0.2908 0.063 Uiso 0.483(6) 1 calc PR A 2
H39E H 0.6882 -0.3169 0.2916 0.063 Uiso 0.483(6) 1 calc PR A 2
H39F H 0.6259 -0.1899 0.2264 0.063 Uiso 0.483(6) 1 calc PR A 2
C40B C 0.6500(6) -0.1705(6) 0.3896(2) 0.0417(5) Uani 0.483(6) 1 d PD A 2
H40D H 0.6692 -0.1112 0.4119 0.063 Uiso 0.483(6) 1 calc PR A 2
H40E H 0.7172 -0.2682 0.4057 0.063 Uiso 0.483(6) 1 calc PR A 2
H40F H 0.5568 -0.1585 0.4019 0.063 Uiso 0.483(6) 1 calc PR A 2
C41B C 0.7918(6) -0.1331(9) 0.2784(5) 0.0417(5) Uani 0.483(6) 1 d PD A 2
H41D H 0.7745 -0.0872 0.2292 0.063 Uiso 0.483(6) 1 calc PR A 2
H41E H 0.8631 -0.2301 0.2823 0.063 Uiso 0.483(6) 1 calc PR A 2
H41F H 0.8230 -0.0841 0.3019 0.063 Uiso 0.483(6) 1 calc PR A 2


_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 1.389(3) . ?
C1 C6 1.392(3) . ?
C1 N1 1.427(3) . ?
C2 F1 1.345(2) . ?
C2 C3 1.381(3) . ?
C3 F2 1.337(3) . ?
C3 C4 1.376(3) . ?
C4 F3 1.345(2) . ?
C4 C5 1.370(3) . ?
C5 F4 1.340(3) . ?
C5 C6 1.383(3) . ?
C6 F5 1.338(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.397(3) . ?
C7 N1 1.418(3) . ?
C8 F6 1.340(2) . ?
C8 C9 1.381(3) . ?
C9 F7 1.346(3) . ?
C9 C10 1.378(3) . ?
C10 F8 1.337(2) . ?
C10 C11 1.372(3) . ?
C11 F9 1.340(3) . ?
C11 C12 1.385(3) . ?
C12 F10 1.343(2) . ?
C13 C18 1.386(3) . ?
C13 C14 1.390(3) . ?
C13 N2 1.420(3) . ?
C14 F11 1.343(3) . ?
C14 C15 1.383(3) . ?
C15 F12 1.346(3) . ?
C15 C16 1.370(3) . ?
C16 F13 1.341(3) . ?
C16 C17 1.378(3) . ?
C17 F14 1.341(3) . ?
C17 C18 1.374(3) . ?
C18 F15 1.347(2) . ?
C19 C24 1.387(3) . ?
C19 C20 1.398(3) . ?
C19 N2 1.414(3) . ?
C20 F16 1.346(2) . ?
C20 C21 1.375(3) . ?
C21 F17 1.343(2) . ?
C21 C22 1.372(3) . ?
C22 F18 1.342(2) . ?
C22 C23 1.380(3) . ?
C23 F19 1.345(3) . ?
C23 C24 1.370(3) . ?
C24 F20 1.351(2) . ?
C25 C26 1.389(3) . ?
C25 C30 1.403(3) . ?
C25 N3 1.406(3) . ?
C26 F21 1.353(3) . ?
C26 C27 1.378(4) . ?
C27 F22 1.338(3) . ?
C27 C28 1.376(4) . ?
C28 F23 1.339(3) . ?
C28 C29 1.370(4) . ?
C29 F24 1.346(3) . ?
C29 C30 1.379(4) . ?
C30 F25 1.343(3) . ?
C31 C32 1.387(3) . ?
C31 C36 1.390(3) . ?
C31 N3 1.417(3) . ?
C32 F26 1.341(2) . ?
C32 C33 1.382(3) . ?
C33 F27 1.342(2) . ?
C33 C34 1.373(3) . ?
C34 F28 1.340(2) . ?
C34 C35 1.372(3) . ?
C35 F29 1.340(2) . ?
C35 C36 1.380(3) . ?
C36 F30 1.339(2) . ?
C37 N4 1.137(3) . ?
C37 Ga1 2.074(2) . ?
C38 N4 1.475(3) . ?
C38 C39A 1.500(4) . ?
C38 C40B 1.513(4) . ?
C38 C41B 1.512(4) . ?
C38 C41A 1.518(4) . ?
C38 C40A 1.542(4) . ?
C38 C39B 1.544(4) . ?
N1 Ga1 1.8825(19) . ?
N2 Ga1 1.8846(17) . ?
N3 Ga1 1.8827(17) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 116.60(19) . . ?
C2 C1 N1 121.50(19) . . ?
C6 C1 N1 121.9(2) . . ?
F1 C2 C3 118.2(2) . . ?
F1 C2 C1 119.32(19) . . ?
C3 C2 C1 122.5(2) . . ?
F2 C3 C4 120.4(2) . . ?
F2 C3 C2 120.6(2) . . ?
C4 C3 C2 119.0(2) . . ?
F3 C4 C5 120.1(2) . . ?
F3 C4 C3 119.4(2) . . ?
C5 C4 C3 120.5(2) . . ?
F4 C5 C4 120.00(19) . . ?
F4 C5 C6 120.2(2) . . ?
C4 C5 C6 119.8(2) . . ?
F5 C6 C5 118.19(19) . . ?
F5 C6 C1 120.19(18) . . ?
C5 C6 C1 121.6(2) . . ?
C8 C7 C12 115.9(2) . . ?
C8 C7 N1 121.22(19) . . ?
C12 C7 N1 122.89(19) . . ?
F6 C8 C9 118.0(2) . . ?
F6 C8 C7 119.59(19) . . ?
C9 C8 C7 122.4(2) . . ?
F7 C9 C10 120.0(2) . . ?
F7 C9 C8 119.9(2) . . ?
C10 C9 C8 120.1(2) . . ?
F8 C10 C11 120.9(2) . . ?
F8 C10 C9 119.9(2) . . ?
C11 C10 C9 119.2(2) . . ?
F9 C11 C10 120.4(2) . . ?
F9 C11 C12 119.4(2) . . ?
C10 C11 C12 120.2(2) . . ?
F10 C12 C11 118.02(19) . . ?
F10 C12 C7 119.82(19) . . ?
C11 C12 C7 122.2(2) . . ?
C18 C13 C14 116.0(2) . . ?
C18 C13 N2 121.61(19) . . ?
C14 C13 N2 122.4(2) . . ?
F11 C14 C15 118.4(2) . . ?
F11 C14 C13 119.66(19) . . ?
C15 C14 C13 121.9(2) . . ?
F12 C15 C16 120.1(2) . . ?
F12 C15 C14 119.7(2) . . ?
C16 C15 C14 120.2(2) . . ?
F13 C16 C15 120.7(2) . . ?
F13 C16 C17 120.0(2) . . ?
C15 C16 C17 119.3(2) . . ?
F14 C17 C18 120.3(2) . . ?
F14 C17 C16 120.0(2) . . ?
C18 C17 C16 119.7(2) . . ?
F15 C18 C17 118.1(2) . . ?
F15 C18 C13 119.07(19) . . ?
C17 C18 C13 122.8(2) . . ?
C24 C19 C20 115.55(19) . . ?
C24 C19 N2 123.00(18) . . ?
C20 C19 N2 121.45(19) . . ?
F16 C20 C21 118.31(18) . . ?
F16 C20 C19 119.46(19) . . ?
C21 C20 C19 122.2(2) . . ?
F17 C21 C22 119.8(2) . . ?
F17 C21 C20 120.0(2) . . ?
C22 C21 C20 120.18(19) . . ?
F18 C22 C21 120.56(18) . . ?
F18 C22 C23 120.3(2) . . ?
C21 C22 C23 119.2(2) . . ?
F19 C23 C24 120.43(19) . . ?
F19 C23 C22 119.62(19) . . ?
C24 C23 C22 119.9(2) . . ?
F20 C24 C23 118.93(19) . . ?
F20 C24 C19 118.23(18) . . ?
C23 C24 C19 122.84(19) . . ?
C26 C25 C30 114.6(2) . . ?
C26 C25 N3 122.6(2) . . ?
C30 C25 N3 122.8(2) . . ?
F21 C26 C27 118.2(2) . . ?
F21 C26 C25 118.3(2) . . ?
C27 C26 C25 123.5(2) . . ?
F22 C27 C28 120.5(2) . . ?
F22 C27 C26 119.7(2) . . ?
C28 C27 C26 119.9(2) . . ?
F23 C28 C29 121.1(3) . . ?
F23 C28 C27 120.0(3) . . ?
C29 C28 C27 118.8(2) . . ?
F24 C29 C28 119.7(2) . . ?
F24 C29 C30 119.6(2) . . ?
C28 C29 C30 120.7(2) . . ?
F25 C30 C29 117.8(2) . . ?
F25 C30 C25 119.8(2) . . ?
C29 C30 C25 122.4(2) . . ?
C32 C31 C36 116.77(19) . . ?
C32 C31 N3 122.34(19) . . ?
C36 C31 N3 120.89(19) . . ?
F26 C32 C33 118.3(2) . . ?
F26 C32 C31 119.89(19) . . ?
C33 C32 C31 121.8(2) . . ?
F27 C33 C34 120.4(2) . . ?
F27 C33 C32 119.83(19) . . ?
C34 C33 C32 119.8(2) . . ?
F28 C34 C33 120.1(2) . . ?
F28 C34 C35 119.9(2) . . ?
C33 C34 C35 120.0(2) . . ?
F29 C35 C34 119.9(2) . . ?
F29 C35 C36 120.5(2) . . ?
C34 C35 C36 119.6(2) . . ?
F30 C36 C35 118.82(19) . . ?
F30 C36 C31 119.18(19) . . ?
C35 C36 C31 122.0(2) . . ?
N4 C37 Ga1 174.16(19) . . ?
N4 C38 C39A 109.1(3) . . ?
N4 C38 C40B 107.4(3) . . ?
C39A C38 C40B 87.9(4) . . ?
N4 C38 C41B 107.0(4) . . ?
C39A C38 C41B 122.9(5) . . ?
C40B C38 C41B 120.9(5) . . ?
N4 C38 C41A 107.1(3) . . ?
C39A C38 C41A 115.5(5) . . ?
C40B C38 C41A 128.0(5) . . ?
C41B C38 C41A 8.9(8) . . ?
N4 C38 C40A 104.9(3) . . ?
C39A C38 C40A 113.3(4) . . ?
C40B C38 C40A 26.8(2) . . ?
C41B C38 C40A 98.0(5) . . ?
C41A C38 C40A 106.3(5) . . ?
N4 C38 C39B 103.8(3) . . ?
C39A C38 C39B 21.4(3) . . ?
C40B C38 C39B 109.1(4) . . ?
C41B C38 C39B 107.4(5) . . ?
C41A C38 C39B 98.9(5) . . ?
C40A C38 C39B 133.7(3) . . ?
C7 N1 C1 113.25(18) . . ?
C7 N1 Ga1 127.08(14) . . ?
C1 N1 Ga1 116.52(13) . . ?
C19 N2 C13 113.11(17) . . ?
C19 N2 Ga1 125.48(13) . . ?
C13 N2 Ga1 120.16(13) . . ?
C25 N3 C31 114.99(17) . . ?
C25 N3 Ga1 124.43(14) . . ?
C31 N3 Ga1 120.27(15) . . ?
C37 N4 C38 178.3(2) . . ?
N3 Ga1 N1 113.98(8) . . ?
N3 Ga1 N2 119.76(8) . . ?
N1 Ga1 N2 110.67(7) . . ?
N3 Ga1 C37 104.56(8) . . ?
N1 Ga1 C37 104.81(9) . . ?
N2 Ga1 C37 100.75(8) . . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
C38 C40A H40A 109.5 . . ?
C38 C40A H40B 109.5 . . ?
C38 C40A H40C 109.5 . . ?
C38 C41A H41A 109.5 . . ?
C38 C41A H41B 109.5 . . ?
C38 C41A H41C 109.5 . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38 C40B H40D 109.5 . . ?
C38 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C38 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38 C41B H41D 109.5 . . ?
C38 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C38 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F1 179.55(19) . . . . ?
N1 C1 C2 F1 -2.8(3) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
N1 C1 C2 C3 177.0(2) . . . . ?
F1 C2 C3 F2 -0.3(3) . . . . ?
C1 C2 C3 F2 179.9(2) . . . . ?
F1 C2 C3 C4 178.7(2) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
F2 C3 C4 F3 0.4(3) . . . . ?
C2 C3 C4 F3 -178.6(2) . . . . ?
F2 C3 C4 C5 -178.6(2) . . . . ?
C2 C3 C4 C5 2.4(4) . . . . ?
F3 C4 C5 F4 -0.1(3) . . . . ?
C3 C4 C5 F4 178.8(2) . . . . ?
F3 C4 C5 C6 179.1(2) . . . . ?
C3 C4 C5 C6 -2.0(4) . . . . ?
F4 C5 C6 F5 -1.5(3) . . . . ?
C4 C5 C6 F5 179.3(2) . . . . ?
F4 C5 C6 C1 179.4(2) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C2 C1 C6 F5 -178.02(19) . . . . ?
N1 C1 C6 F5 4.3(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
N1 C1 C6 C5 -176.53(19) . . . . ?
C12 C7 C8 F6 -179.3(2) . . . . ?
N1 C7 C8 F6 -0.8(3) . . . . ?
C12 C7 C8 C9 0.0(3) . . . . ?
N1 C7 C8 C9 178.5(2) . . . . ?
F6 C8 C9 F7 0.4(3) . . . . ?
C7 C8 C9 F7 -178.9(2) . . . . ?
F6 C8 C9 C10 179.9(2) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
F7 C9 C10 F8 -0.8(3) . . . . ?
C8 C9 C10 F8 179.7(2) . . . . ?
F7 C9 C10 C11 178.8(2) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
F8 C10 C11 F9 0.2(3) . . . . ?
C9 C10 C11 F9 -179.4(2) . . . . ?
F8 C10 C11 C12 179.8(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
F9 C11 C12 F10 0.9(3) . . . . ?
C10 C11 C12 F10 -178.7(2) . . . . ?
F9 C11 C12 C7 180.0(2) . . . . ?
C10 C11 C12 C7 0.3(4) . . . . ?
C8 C7 C12 F10 178.56(19) . . . . ?
N1 C7 C12 F10 0.1(3) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
N1 C7 C12 C11 -178.9(2) . . . . ?
C18 C13 C14 F11 178.22(17) . . . . ?
N2 C13 C14 F11 -2.2(3) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
N2 C13 C14 C15 178.31(19) . . . . ?
F11 C14 C15 F12 0.0(3) . . . . ?
C13 C14 C15 F12 179.45(18) . . . . ?
F11 C14 C15 C16 -178.52(19) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
F12 C15 C16 F13 1.4(3) . . . . ?
C14 C15 C16 F13 179.84(19) . . . . ?
F12 C15 C16 C17 -178.70(19) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
F13 C16 C17 F14 1.4(3) . . . . ?
C15 C16 C17 F14 -178.51(19) . . . . ?
F13 C16 C17 C18 179.79(19) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
F14 C17 C18 F15 -0.7(3) . . . . ?
C16 C17 C18 F15 -179.02(19) . . . . ?
F14 C17 C18 C13 178.15(19) . . . . ?
C16 C17 C18 C13 -0.2(3) . . . . ?
C14 C13 C18 F15 179.68(17) . . . . ?
N2 C13 C18 F15 0.1(3) . . . . ?
C14 C13 C18 C17 0.9(3) . . . . ?
N2 C13 C18 C17 -178.68(19) . . . . ?
C24 C19 C20 F16 177.5(2) . . . . ?
N2 C19 C20 F16 -1.8(3) . . . . ?
C24 C19 C20 C21 -4.2(3) . . . . ?
N2 C19 C20 C21 176.4(2) . . . . ?
F16 C20 C21 F17 1.5(3) . . . . ?
C19 C20 C21 F17 -176.8(2) . . . . ?
F16 C20 C21 C22 -179.0(2) . . . . ?
C19 C20 C21 C22 2.7(4) . . . . ?
F17 C21 C22 F18 0.6(3) . . . . ?
C20 C21 C22 F18 -178.9(2) . . . . ?
F17 C21 C22 C23 179.7(2) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
F18 C22 C23 F19 -1.4(3) . . . . ?
C21 C22 C23 F19 179.5(2) . . . . ?
F18 C22 C23 C24 177.7(2) . . . . ?
C21 C22 C23 C24 -1.5(4) . . . . ?
F19 C23 C24 F20 -0.4(3) . . . . ?
C22 C23 C24 F20 -179.5(2) . . . . ?
F19 C23 C24 C19 178.8(2) . . . . ?
C22 C23 C24 C19 -0.2(4) . . . . ?
C20 C19 C24 F20 -177.8(2) . . . . ?
N2 C19 C24 F20 1.6(3) . . . . ?
C20 C19 C24 C23 3.0(3) . . . . ?
N2 C19 C24 C23 -177.6(2) . . . . ?
C30 C25 C26 F21 -178.33(18) . . . . ?
N3 C25 C26 F21 2.7(3) . . . . ?
C30 C25 C26 C27 2.0(3) . . . . ?
N3 C25 C26 C27 -177.0(2) . . . . ?
F21 C26 C27 F22 -2.3(3) . . . . ?
C25 C26 C27 F22 177.3(2) . . . . ?
F21 C26 C27 C28 177.5(2) . . . . ?
C25 C26 C27 C28 -2.8(4) . . . . ?
F22 C27 C28 F23 -0.4(4) . . . . ?
C26 C27 C28 F23 179.7(2) . . . . ?
F22 C27 C28 C29 -179.5(2) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
F23 C28 C29 F24 0.6(3) . . . . ?
C27 C28 C29 F24 179.6(2) . . . . ?
F23 C28 C29 C30 -177.0(2) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
F24 C29 C30 F25 -0.6(3) . . . . ?
C28 C29 C30 F25 177.0(2) . . . . ?
F24 C29 C30 C25 179.5(2) . . . . ?
C28 C29 C30 C25 -2.9(4) . . . . ?
C26 C25 C30 F25 -179.06(19) . . . . ?
N3 C25 C30 F25 -0.1(3) . . . . ?
C26 C25 C30 C29 0.8(3) . . . . ?
N3 C25 C30 C29 179.8(2) . . . . ?
C36 C31 C32 F26 179.5(2) . . . . ?
N3 C31 C32 F26 -0.2(3) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
N3 C31 C32 C33 179.9(2) . . . . ?
F26 C32 C33 F27 0.6(3) . . . . ?
C31 C32 C33 F27 -179.5(2) . . . . ?
F26 C32 C33 C34 179.7(2) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
F27 C33 C34 F28 0.0(4) . . . . ?
C32 C33 C34 F28 -179.0(2) . . . . ?
F27 C33 C34 C35 179.7(2) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
F28 C34 C35 F29 0.5(3) . . . . ?
C33 C34 C35 F29 -179.2(2) . . . . ?
F28 C34 C35 C36 179.5(2) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
F29 C35 C36 F30 -1.7(3) . . . . ?
C34 C35 C36 F30 179.3(2) . . . . ?
F29 C35 C36 C31 178.4(2) . . . . ?
C34 C35 C36 C31 -0.6(4) . . . . ?
C32 C31 C36 F30 -179.1(2) . . . . ?
N3 C31 C36 F30 0.7(3) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
N3 C31 C36 C35 -179.4(2) . . . . ?
C8 C7 N1 C1 71.3(3) . . . . ?
C12 C7 N1 C1 -110.3(2) . . . . ?
C8 C7 N1 Ga1 -129.67(19) . . . . ?
C12 C7 N1 Ga1 48.8(3) . . . . ?
C2 C1 N1 C7 73.1(3) . . . . ?
C6 C1 N1 C7 -109.4(2) . . . . ?
C2 C1 N1 Ga1 -88.3(2) . . . . ?
C6 C1 N1 Ga1 89.2(2) . . . . ?
C24 C19 N2 C13 126.4(2) . . . . ?
C20 C19 N2 C13 -54.3(3) . . . . ?
C24 C19 N2 Ga1 -40.8(3) . . . . ?
C20 C19 N2 Ga1 138.57(18) . . . . ?
C18 C13 N2 C19 -64.9(2) . . . . ?
C14 C13 N2 C19 115.5(2) . . . . ?
C18 C13 N2 Ga1 103.0(2) . . . . ?
C14 C13 N2 Ga1 -76.6(2) . . . . ?
C26 C25 N3 C31 -131.4(2) . . . . ?
C30 C25 N3 C31 49.7(3) . . . . ?
C26 C25 N3 Ga1 42.2(3) . . . . ?
C30 C25 N3 Ga1 -136.68(18) . . . . ?
C32 C31 N3 C25 -108.2(2) . . . . ?
C36 C31 N3 C25 72.1(3) . . . . ?
C32 C31 N3 Ga1 77.9(2) . . . . ?
C36 C31 N3 Ga1 -101.9(2) . . . . ?
C25 N3 Ga1 N1 162.59(16) . . . . ?
C31 N3 Ga1 N1 -24.08(18) . . . . ?
C25 N3 Ga1 N2 28.2(2) . . . . ?
C31 N3 Ga1 N2 -158.46(14) . . . . ?
C25 N3 Ga1 C37 -83.54(19) . . . . ?
C31 N3 Ga1 C37 89.79(17) . . . . ?
C7 N1 Ga1 N3 31.2(2) . . . . ?
C1 N1 Ga1 N3 -170.37(14) . . . . ?
C7 N1 Ga1 N2 169.66(17) . . . . ?
C1 N1 Ga1 N2 -31.90(17) . . . . ?
C7 N1 Ga1 C37 -82.53(19) . . . . ?
C1 N1 Ga1 C37 75.91(16) . . . . ?
C19 N2 Ga1 N3 81.24(19) . . . . ?
C13 N2 Ga1 N3 -85.07(17) . . . . ?
C19 N2 Ga1 N1 -54.50(19) . . . . ?
C13 N2 Ga1 N1 139.19(16) . . . . ?
C19 N2 Ga1 C37 -164.97(17) . . . . ?
C13 N2 Ga1 C37 28.72(18) . . . . ?


_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.055
_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_den267
# end Validation Reply Form
_audit_block_doi                 10.5517/ccdc.csd.cc25jrhz
_database_code_depnum_ccdc_archive 'CCDC 2012101'
loop_
_audit_author_name
_audit_author_address
'Klaus Harms'
;Philipps Universitaet Marburg
Germany
;
_audit_update_record             
;
2022-02-06 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_den267              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.940 Why?
RESPONSE: The IPDS is an one circle diffractometer. For a triclinic
system this is the maximum value for one orientation of the crystal.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        'Al(N(C6F5)2)3 x MeCN'

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         '2(C38 H3 Al F30 N4), C7 H8 '

_chemical_formula_sum            'C83 H14 Al2 F60 N8'

_chemical_formula_weight         2316.98



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'



_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                   11.5512(14)

_cell_length_b                   13.7744(15)

_cell_length_c                   14.3749(17)

_cell_angle_alpha                84.728(13)

_cell_angle_beta                 71.409(14)

_cell_angle_gamma                71.218(13)

_cell_volume                     2052.3(4)

_cell_formula_units_Z            1

_cell_measurement_temperature    193(2)

_cell_measurement_reflns_used    8000

_cell_measurement_theta_min      2

_cell_measurement_theta_max      26



_exptl_crystal_description       nugget

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.60

_exptl_crystal_size_mid          0.30

_exptl_crystal_size_min          0.25

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.875

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1134

_exptl_absorpt_coefficient_mu    0.227

_exptl_absorpt_correction_type   gaussian

_exptl_absorpt_correction_T_min  0.9167

_exptl_absorpt_correction_T_max  0.9635

_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            20413

_diffrn_reflns_av_R_equivalents  0.0385

_diffrn_reflns_av_sigmaI/netI    0.0410

_diffrn_reflns_limit_h_min       -14

_diffrn_reflns_limit_h_max       14

_diffrn_reflns_limit_k_min       -16

_diffrn_reflns_limit_k_max       16

_diffrn_reflns_limit_l_min       -17

_diffrn_reflns_limit_l_max       17

_diffrn_reflns_theta_min         1.96

_diffrn_reflns_theta_max         26.00

_reflns_number_total             7521

_reflns_number_gt                5393

_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)+(0.0679P)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         7521

_refine_ls_number_parameters     675

_refine_ls_number_restraints     46

_refine_ls_R_factor_all          0.0582

_refine_ls_R_factor_gt           0.0398

_refine_ls_wR_factor_ref         0.1104

_refine_ls_wR_factor_gt          0.1025

_refine_ls_goodness_of_fit_ref   1.013

_refine_ls_restrained_S_all      1.016

_refine_ls_shift/su_max          0.013

_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 0.40015(19) 0.79979(17) 0.06620(15) 0.0261(4) Uani 1 1 d . . .
C2 C 0.4369(2) 0.70433(18) 0.02245(16) 0.0310(5) Uani 1 1 d . . .
C3 C 0.4810(2) 0.6899(2) -0.07802(17) 0.0356(5) Uani 1 1 d . . .
C4 C 0.4892(2) 0.7718(2) -0.13909(16) 0.0368(5) Uani 1 1 d . . .
C5 C 0.4514(2) 0.8686(2) -0.09896(16) 0.0348(5) Uani 1 1 d . . .
C6 C 0.4087(2) 0.88117(18) 0.00179(16) 0.0298(5) Uani 1 1 d . . .
C7 C 0.2303(2) 0.88286(17) 0.20484(15) 0.0267(4) Uani 1 1 d . . .
C8 C 0.1245(2) 0.85202(19) 0.21053(16) 0.0322(5) Uani 1 1 d . . .
C9 C 0.0005(2) 0.9147(2) 0.24759(18) 0.0394(6) Uani 1 1 d . . .
C10 C -0.0206(2) 1.0121(2) 0.27862(18) 0.0432(6) Uani 1 1 d . . .
C11 C 0.0807(2) 1.04600(19) 0.27300(17) 0.0373(5) Uani 1 1 d . . .
C12 C 0.2047(2) 0.98149(19) 0.23624(16) 0.0303(5) Uani 1 1 d . . .
C13 C 0.6724(2) 0.66214(18) 0.11383(15) 0.0278(5) Uani 1 1 d . . .
C14 C 0.7255(2) 0.5645(2) 0.07265(18) 0.0393(6) Uani 1 1 d . . .
C15 C 0.7947(3) 0.5485(2) -0.0268(2) 0.0529(8) Uani 1 1 d . . .
C16 C 0.8101(3) 0.6309(3) -0.08487(18) 0.0542(8) Uani 1 1 d . . .
C17 C 0.7586(3) 0.7281(2) -0.04673(18) 0.0458(7) Uani 1 1 d . . .
C18 C 0.6912(2) 0.7433(2) 0.05170(16) 0.0357(5) Uani 1 1 d U . .
C19 C 0.6810(2) 0.64713(17) 0.27752(15) 0.0258(4) Uani 1 1 d . . .
C20 C 0.6421(2) 0.59852(17) 0.36581(16) 0.0274(5) Uani 1 1 d . . .
C21 C 0.7092(2) 0.57413(18) 0.43274(16) 0.0299(5) Uani 1 1 d . . .
C22 C 0.8246(2) 0.5932(2) 0.41093(17) 0.0347(5) Uani 1 1 d . . .
C23 C 0.8696(2) 0.6380(2) 0.32308(18) 0.0359(5) Uani 1 1 d . . .
C24 C 0.7985(2) 0.66558(18) 0.25837(16) 0.0307(5) Uani 1 1 d . . .
C25 C 0.2989(2) 0.74992(17) 0.47011(14) 0.0251(4) Uani 1 1 d . . .
C26 C 0.3511(2) 0.72690(18) 0.54729(16) 0.0292(5) Uani 1 1 d . . .
C27 C 0.2947(2) 0.68453(19) 0.63338(16) 0.0354(5) Uani 1 1 d . . .
C28 C 0.1834(2) 0.66249(19) 0.64482(16) 0.0354(5) Uani 1 1 d . . .
C29 C 0.1293(2) 0.68325(19) 0.56980(17) 0.0334(5) Uani 1 1 d . . .
C30 C 0.1855(2) 0.72720(18) 0.48477(16) 0.0286(5) Uani 1 1 d . . .
C31 C 0.3558(2) 0.89728(17) 0.40301(14) 0.0257(4) Uani 1 1 d . . .
C32 C 0.4654(2) 0.92893(18) 0.37394(15) 0.0275(5) Uani 1 1 d . . .
C33 C 0.4618(2) 1.02618(19) 0.39192(16) 0.0315(5) Uani 1 1 d . . .
C34 C 0.3479(2) 1.09704(18) 0.44027(17) 0.0341(5) Uani 1 1 d . . .
C35 C 0.2378(2) 1.06815(19) 0.47134(17) 0.0339(5) Uani 1 1 d . . .
C36 C 0.2430(2) 0.97094(18) 0.45160(16) 0.0292(5) Uani 1 1 d . . .
C37 C 0.3092(2) 0.55989(18) 0.29191(15) 0.0287(5) Uani 1 1 d . . .
C38 C 0.2446(3) 0.4837(2) 0.30142(19) 0.0454(7) Uani 1 1 d . . .
H38A H 0.1668 0.5007 0.3582 0.068 Uiso 1 1 calc R . .
H38B H 0.3021 0.4161 0.3106 0.068 Uiso 1 1 calc R . .
H38C H 0.2210 0.4825 0.2419 0.068 Uiso 1 1 calc R . .
N1 N 0.35792(16) 0.81335(14) 0.16966(12) 0.0255(4) Uani 1 1 d . . .
N2 N 0.60337(17) 0.67844(14) 0.21531(12) 0.0262(4) Uani 1 1 d . . .
N3 N 0.35844(17) 0.79703(14) 0.38303(12) 0.0253(4) Uani 1 1 d . . .
N4 N 0.35758(17) 0.62149(15) 0.28477(12) 0.0286(4) Uani 1 1 d . . .
F2 F 0.43193(15) 0.62157(11) 0.07900(10) 0.0412(3) Uani 1 1 d . . .
F3 F 0.51748(18) 0.59543(12) -0.11633(11) 0.0536(4) Uani 1 1 d . . .
F4 F 0.53333(17) 0.75827(13) -0.23717(10) 0.0533(4) Uani 1 1 d . . .
F5 F 0.45676(16) 0.94916(12) -0.15760(10) 0.0474(4) Uani 1 1 d . . .
F6 F 0.37510(14) 0.97574(10) 0.03731(10) 0.0393(3) Uani 1 1 d . . .
F8 F 0.14494(14) 0.75717(11) 0.17921(11) 0.0424(3) Uani 1 1 d . . .
F9 F -0.09899(14) 0.88159(14) 0.25492(13) 0.0585(5) Uani 1 1 d . . .
F10 F -0.14164(15) 1.07411(14) 0.31481(13) 0.0611(5) Uani 1 1 d . . .
F11 F 0.06024(16) 1.14068(12) 0.30333(12) 0.0530(4) Uani 1 1 d . . .
F12 F 0.30124(13) 1.01813(11) 0.23119(10) 0.0364(3) Uani 1 1 d . . .
F14 F 0.70927(18) 0.48451(12) 0.12935(13) 0.0570(4) Uani 1 1 d . . .
F15 F 0.8425(2) 0.45419(18) -0.06468(16) 0.0884(7) Uani 1 1 d . . .
F16 F 0.8752(2) 0.6158(2) -0.18111(12) 0.0862(7) Uani 1 1 d . . .
F17 F 0.7740(2) 0.80783(17) -0.10455(12) 0.0719(6) Uani 1 1 d . . .
F18 F 0.64454(15) 0.83840(12) 0.08772(11) 0.0468(4) Uani 1 1 d U . .
F20 F 0.53207(12) 0.57416(11) 0.38855(9) 0.0336(3) Uani 1 1 d . . .
F21 F 0.66334(14) 0.53004(12) 0.51805(10) 0.0408(3) Uani 1 1 d . . .
F22 F 0.89293(15) 0.56878(13) 0.47451(11) 0.0498(4) Uani 1 1 d . . .
F23 F 0.98173(14) 0.65688(14) 0.30179(12) 0.0547(4) Uani 1 1 d . . .
F24 F 0.84446(14) 0.71397(13) 0.17656(10) 0.0441(4) Uani 1 1 d . . .
F26 F 0.46112(13) 0.74604(11) 0.53777(10) 0.0375(3) Uani 1 1 d . . .
F27 F 0.34947(16) 0.66324(14) 0.70565(10) 0.0529(4) Uani 1 1 d . . .
F28 F 0.12729(16) 0.62134(13) 0.72856(11) 0.0533(4) Uani 1 1 d . . .
F29 F 0.01980(14) 0.66228(12) 0.58117(11) 0.0477(4) Uani 1 1 d . . .
F30 F 0.12812(12) 0.74906(11) 0.41432(10) 0.0371(3) Uani 1 1 d . . .
F32 F 0.57956(12) 0.86242(11) 0.32733(10) 0.0391(3) Uani 1 1 d . . .
F33 F 0.57099(13) 1.05198(11) 0.36281(11) 0.0429(4) Uani 1 1 d . . .
F34 F 0.34207(15) 1.19244(12) 0.45817(12) 0.0511(4) Uani 1 1 d . . .
F35 F 0.12563(14) 1.13616(12) 0.51836(12) 0.0509(4) Uani 1 1 d . . .
F36 F 0.13128(12) 0.94841(11) 0.47934(10) 0.0387(3) Uani 1 1 d . . .
Al1 Al 0.42729(6) 0.73530(5) 0.26097(4) 0.02348(14) Uani 1 1 d . . .
C40 C 1.0201(17) -0.0850(9) -0.0227(14) 0.125(2) Uani 0.50 1 d PGDU A -1
C39 C 0.9010(17) -0.0374(10) 0.0439(14) 0.125(2) Uani 0.50 1 d PGDU A -1
H39 H 0.8404 -0.0737 0.0690 0.150 Uiso 0.50 1 calc PR A -1
C41 C 0.8706(17) 0.0634(10) 0.0736(14) 0.125(2) Uani 0.50 1 d PGU A -1
H41 H 0.7893 0.0959 0.1191 0.150 Uiso 0.50 1 calc PR A -1
C43 C 0.9594(18) 0.1165(9) 0.0368(14) 0.125(2) Uani 0.50 1 d PGU A -1
H43 H 0.9386 0.1854 0.0571 0.150 Uiso 0.50 1 calc PR A -1
C44 C 1.0784(17) 0.0689(10) -0.0297(14) 0.125(2) Uani 0.50 1 d PGU A -1
H44 H 1.1391 0.1053 -0.0548 0.150 Uiso 0.50 1 calc PR A -1
C45 C 1.1088(17) -0.0318(10) -0.0594(14) 0.125(2) Uani 0.50 1 d PGDU A -1
H45 H 1.1902 -0.0644 -0.1049 0.150 Uiso 0.50 1 calc PR A -1
C46 C 1.0473(11) -0.1952(8) -0.0539(8) 0.125(2) Uani 0.50 1 d PDU A -1
H46A H 1.0192 -0.2352 0.0040 0.187 Uiso 0.50 1 calc PR A -1
H46B H 1.1397 -0.2258 -0.0858 0.187 Uiso 0.50 1 calc PR A -1
H46C H 1.0006 -0.1954 -0.1001 0.187 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
































































































C1 C2 1.388(3) . ?
C1 C6 1.395(3) . ?
C1 N1 1.419(3) . ?
C2 F2 1.344(3) . ?
C2 C3 1.380(3) . ?
C3 F3 1.344(3) . ?
C3 C4 1.374(4) . ?
C4 F4 1.346(3) . ?
C4 C5 1.381(4) . ?
C5 F5 1.336(3) . ?
C5 C6 1.381(3) . ?
C6 F6 1.334(3) . ?
C7 C12 1.381(3) . ?
C7 C8 1.394(3) . ?
C7 N1 1.432(3) . ?
C8 F8 1.344(3) . ?
C8 C9 1.372(3) . ?
C9 F9 1.338(3) . ?
C9 C10 1.374(4) . ?
C10 F10 1.343(3) . ?
C10 C11 1.371(4) . ?
C11 F11 1.337(3) . ?
C11 C12 1.380(3) . ?
C12 F12 1.344(3) . ?
C13 C14 1.385(3) . ?
C13 C18 1.395(3) . ?
C13 N2 1.420(3) . ?
C14 F14 1.336(3) . ?
C14 C15 1.396(4) . ?
C15 F15 1.329(3) . ?
C15 C16 1.370(5) . ?
C16 F16 1.346(3) . ?
C16 C17 1.364(4) . ?
C17 F17 1.339(3) . ?
C17 C18 1.378(3) . ?
C18 F18 1.329(3) . ?
C19 C20 1.391(3) . ?
C19 C24 1.397(3) . ?
C19 N2 1.408(3) . ?
C20 F20 1.350(2) . ?
C20 C21 1.374(3) . ?
C21 F21 1.345(3) . ?
C21 C22 1.373(3) . ?
C22 F22 1.343(3) . ?
C22 C23 1.375(3) . ?
C23 F23 1.338(3) . ?
C23 C24 1.380(3) . ?
C24 F24 1.340(3) . ?
C25 C30 1.390(3) . ?
C25 C26 1.391(3) . ?
C25 N3 1.432(3) . ?
C26 F26 1.342(2) . ?
C26 C27 1.376(3) . ?
C27 F27 1.345(3) . ?
C27 C28 1.371(3) . ?
C28 F28 1.343(3) . ?
C28 C29 1.376(4) . ?
C29 F29 1.343(2) . ?
C29 C30 1.376(3) . ?
C30 F30 1.342(3) . ?
C31 C36 1.384(3) . ?
C31 C32 1.397(3) . ?
C31 N3 1.425(3) . ?
C32 F32 1.341(3) . ?
C32 C33 1.373(3) . ?
C33 F33 1.348(2) . ?
C33 C34 1.371(3) . ?
C34 F34 1.338(3) . ?
C34 C35 1.381(3) . ?
C35 F35 1.338(3) . ?
C35 C36 1.373(3) . ?
C36 F36 1.352(2) . ?
C37 N4 1.138(3) . ?
C37 C38 1.446(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1 Al1 1.8378(19) . ?
N2 Al1 1.8435(19) . ?
N3 Al1 1.8394(18) . ?
N4 Al1 1.940(2) . ?
C40 C39 1.3900 . ?
C40 C45 1.3900 . ?
C40 C46 1.528(8) . ?
C39 C41 1.3900 . ?
C39 H39 0.9500 . ?
C41 C43 1.3900 . ?
C41 H41 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?



loop_

_geom_angle_atom_site_label_1

_geom_angle_atom_site_label_2

_geom_angle_atom_site_label_3

_geom_angle

_geom_angle_site_symmetry_1

_geom_angle_site_symmetry_3

_geom_angle_publ_flag





















































































































































C2 C1 C6 115.59(19) . . ?
C2 C1 N1 122.1(2) . . ?
C6 C1 N1 122.29(19) . . ?
F2 C2 C3 117.8(2) . . ?
F2 C2 C1 119.59(19) . . ?
C3 C2 C1 122.6(2) . . ?
F3 C3 C4 119.8(2) . . ?
F3 C3 C2 120.0(2) . . ?
C4 C3 C2 120.1(2) . . ?
F4 C4 C3 120.5(2) . . ?
F4 C4 C5 120.1(2) . . ?
C3 C4 C5 119.4(2) . . ?
F5 C5 C4 119.9(2) . . ?
F5 C5 C6 120.5(2) . . ?
C4 C5 C6 119.5(2) . . ?
F6 C6 C5 117.5(2) . . ?
F6 C6 C1 119.74(18) . . ?
C5 C6 C1 122.8(2) . . ?
C12 C7 C8 116.7(2) . . ?
C12 C7 N1 122.82(19) . . ?
C8 C7 N1 120.49(19) . . ?
F8 C8 C9 118.9(2) . . ?
F8 C8 C7 118.7(2) . . ?
C9 C8 C7 122.4(2) . . ?
F9 C9 C8 120.9(2) . . ?
F9 C9 C10 120.1(2) . . ?
C8 C9 C10 119.0(2) . . ?
F10 C10 C11 120.0(2) . . ?
F10 C10 C9 119.5(2) . . ?
C11 C10 C9 120.5(2) . . ?
F11 C11 C10 120.6(2) . . ?
F11 C11 C12 119.8(2) . . ?
C10 C11 C12 119.6(2) . . ?
F12 C12 C11 117.7(2) . . ?
F12 C12 C7 120.5(2) . . ?
C11 C12 C7 121.8(2) . . ?
C14 C13 C18 117.2(2) . . ?
C14 C13 N2 121.3(2) . . ?
C18 C13 N2 121.6(2) . . ?
F14 C14 C13 119.2(2) . . ?
F14 C14 C15 119.6(2) . . ?
C13 C14 C15 121.2(3) . . ?
F15 C15 C16 120.7(3) . . ?
F15 C15 C14 119.9(3) . . ?
C16 C15 C14 119.4(3) . . ?
F16 C16 C17 119.6(3) . . ?
F16 C16 C15 119.5(3) . . ?
C17 C16 C15 120.9(2) . . ?
F17 C17 C16 120.2(2) . . ?
F17 C17 C18 120.4(3) . . ?
C16 C17 C18 119.5(3) . . ?
F18 C18 C17 118.4(2) . . ?
F18 C18 C13 119.7(2) . . ?
C17 C18 C13 121.9(2) . . ?
C20 C19 C24 115.10(18) . . ?
C20 C19 N2 121.33(18) . . ?
C24 C19 N2 123.52(19) . . ?
F20 C20 C21 117.38(19) . . ?
F20 C20 C19 119.10(18) . . ?
C21 C20 C19 123.52(19) . . ?
F21 C21 C22 120.38(19) . . ?
F21 C21 C20 120.11(19) . . ?
C22 C21 C20 119.5(2) . . ?
F22 C22 C21 120.7(2) . . ?
F22 C22 C23 120.1(2) . . ?
C21 C22 C23 119.25(19) . . ?
F23 C23 C22 119.4(2) . . ?
F23 C23 C24 120.2(2) . . ?
C22 C23 C24 120.5(2) . . ?
F24 C24 C23 117.44(19) . . ?
F24 C24 C19 120.46(19) . . ?
C23 C24 C19 122.1(2) . . ?
C30 C25 C26 115.92(19) . . ?
C30 C25 N3 123.32(18) . . ?
C26 C25 N3 120.74(18) . . ?
F26 C26 C27 118.38(19) . . ?
F26 C26 C25 119.07(19) . . ?
C27 C26 C25 122.6(2) . . ?
F27 C27 C28 119.9(2) . . ?
F27 C27 C26 120.2(2) . . ?
C28 C27 C26 119.8(2) . . ?
F28 C28 C27 120.4(2) . . ?
F28 C28 C29 120.2(2) . . ?
C27 C28 C29 119.4(2) . . ?
F29 C29 C30 120.4(2) . . ?
F29 C29 C28 119.5(2) . . ?
C30 C29 C28 120.1(2) . . ?
F30 C30 C29 118.50(19) . . ?
F30 C30 C25 119.3(2) . . ?
C29 C30 C25 122.2(2) . . ?
C36 C31 C32 115.2(2) . . ?
C36 C31 N3 121.87(18) . . ?
C32 C31 N3 122.87(19) . . ?
F32 C32 C33 117.88(19) . . ?
F32 C32 C31 119.55(19) . . ?
C33 C32 C31 122.6(2) . . ?
F33 C33 C34 119.7(2) . . ?
F33 C33 C32 119.8(2) . . ?
C34 C33 C32 120.4(2) . . ?
F34 C34 C33 121.4(2) . . ?
F34 C34 C35 119.9(2) . . ?
C33 C34 C35 118.7(2) . . ?
F35 C35 C36 120.2(2) . . ?
F35 C35 C34 119.7(2) . . ?
C36 C35 C34 120.1(2) . . ?
F36 C36 C35 117.6(2) . . ?
F36 C36 C31 119.41(19) . . ?
C35 C36 C31 123.0(2) . . ?
N4 C37 C38 178.6(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 C7 112.35(16) . . ?
C1 N1 Al1 128.64(15) . . ?
C7 N1 Al1 117.42(13) . . ?
C19 N2 C13 114.14(17) . . ?
C19 N2 Al1 123.19(14) . . ?
C13 N2 Al1 122.67(14) . . ?
C31 N3 C25 111.53(16) . . ?
C31 N3 Al1 124.79(14) . . ?
C25 N3 Al1 123.68(14) . . ?
C37 N4 Al1 172.46(19) . . ?
N1 Al1 N3 112.45(9) . . ?
N1 Al1 N2 113.63(8) . . ?
N3 Al1 N2 117.23(8) . . ?
N1 Al1 N4 104.48(8) . . ?
N3 Al1 N4 100.90(8) . . ?
N2 Al1 N4 106.20(9) . . ?
C39 C40 C45 120.0 . . ?
C39 C40 C46 117.7(8) . . ?
C45 C40 C46 122.3(8) . . ?
C41 C39 C40 120.0 . . ?
C41 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C41 C43 120.0 . . ?
C39 C41 H41 120.0 . . ?
C43 C41 H41 120.0 . . ?
C44 C43 C41 120.0 . . ?
C44 C43 H43 120.0 . . ?
C41 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?
C40 C45 H45 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 179.89(19) . . . . ?
N1 C1 C2 F2 0.5(3) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
N1 C1 C2 C3 -178.5(2) . . . . ?
F2 C2 C3 F3 -0.2(3) . . . . ?
C1 C2 C3 F3 178.8(2) . . . . ?
F2 C2 C3 C4 -179.3(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
F3 C3 C4 F4 0.2(4) . . . . ?
C2 C3 C4 F4 179.3(2) . . . . ?
F3 C3 C4 C5 180.0(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
F4 C4 C5 F5 1.0(4) . . . . ?
C3 C4 C5 F5 -178.8(2) . . . . ?
F4 C4 C5 C6 -178.7(2) . . . . ?
C3 C4 C5 C6 1.5(4) . . . . ?
F5 C5 C6 F6 -0.7(3) . . . . ?
C4 C5 C6 F6 179.0(2) . . . . ?
F5 C5 C6 C1 179.4(2) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C2 C1 C6 F6 179.86(19) . . . . ?
N1 C1 C6 F6 -0.8(3) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
N1 C1 C6 C5 179.1(2) . . . . ?
C12 C7 C8 F8 178.90(19) . . . . ?
N1 C7 C8 F8 -2.3(3) . . . . ?
C12 C7 C8 C9 -1.6(3) . . . . ?
N1 C7 C8 C9 177.2(2) . . . . ?
F8 C8 C9 F9 1.6(4) . . . . ?
C7 C8 C9 F9 -177.9(2) . . . . ?
F8 C8 C9 C10 -179.3(2) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
F9 C9 C10 F10 -1.0(4) . . . . ?
C8 C9 C10 F10 179.8(2) . . . . ?
F9 C9 C10 C11 178.9(2) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
F10 C10 C11 F11 0.0(4) . . . . ?
C9 C10 C11 F11 -179.9(2) . . . . ?
F10 C10 C11 C12 179.6(2) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
F11 C11 C12 F12 -1.0(3) . . . . ?
C10 C11 C12 F12 179.4(2) . . . . ?
F11 C11 C12 C7 179.5(2) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C8 C7 C12 F12 -178.49(19) . . . . ?
N1 C7 C12 F12 2.7(3) . . . . ?
C8 C7 C12 C11 1.0(3) . . . . ?
N1 C7 C12 C11 -177.8(2) . . . . ?
C18 C13 C14 F14 -179.7(2) . . . . ?
N2 C13 C14 F14 1.2(3) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
N2 C13 C14 C15 -179.2(2) . . . . ?
F14 C14 C15 F15 0.8(4) . . . . ?
C13 C14 C15 F15 -178.8(2) . . . . ?
F14 C14 C15 C16 179.4(2) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
F15 C15 C16 F16 -0.5(4) . . . . ?
C14 C15 C16 F16 -179.0(2) . . . . ?
F15 C15 C16 C17 178.5(3) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
F16 C16 C17 F17 -0.7(4) . . . . ?
C15 C16 C17 F17 -179.6(2) . . . . ?
F16 C16 C17 C18 179.5(2) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
F17 C17 C18 F18 -1.3(3) . . . . ?
C16 C17 C18 F18 178.5(2) . . . . ?
F17 C17 C18 C13 179.4(2) . . . . ?
C16 C17 C18 C13 -0.8(4) . . . . ?
C14 C13 C18 F18 -178.7(2) . . . . ?
N2 C13 C18 F18 0.5(3) . . . . ?
C14 C13 C18 C17 0.5(3) . . . . ?
N2 C13 C18 C17 179.7(2) . . . . ?
C24 C19 C20 F20 -177.50(19) . . . . ?
N2 C19 C20 F20 5.0(3) . . . . ?
C24 C19 C20 C21 3.1(3) . . . . ?
N2 C19 C20 C21 -174.4(2) . . . . ?
F20 C20 C21 F21 -1.6(3) . . . . ?
C19 C20 C21 F21 177.9(2) . . . . ?
F20 C20 C21 C22 177.1(2) . . . . ?
C19 C20 C21 C22 -3.5(4) . . . . ?
F21 C21 C22 F22 -0.4(4) . . . . ?
C20 C21 C22 F22 -179.1(2) . . . . ?
F21 C21 C22 C23 179.8(2) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
F22 C22 C23 F23 0.0(4) . . . . ?
C21 C22 C23 F23 179.8(2) . . . . ?
F22 C22 C23 C24 -178.4(2) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
F23 C23 C24 F24 -2.0(4) . . . . ?
C22 C23 C24 F24 176.4(2) . . . . ?
F23 C23 C24 C19 179.9(2) . . . . ?
C22 C23 C24 C19 -1.7(4) . . . . ?
C20 C19 C24 F24 -178.5(2) . . . . ?
N2 C19 C24 F24 -1.1(3) . . . . ?
C20 C19 C24 C23 -0.4(3) . . . . ?
N2 C19 C24 C23 177.0(2) . . . . ?
C30 C25 C26 F26 179.43(19) . . . . ?
N3 C25 C26 F26 -2.4(3) . . . . ?
C30 C25 C26 C27 -0.2(3) . . . . ?
N3 C25 C26 C27 178.0(2) . . . . ?
F26 C26 C27 F27 0.0(4) . . . . ?
C25 C26 C27 F27 179.7(2) . . . . ?
F26 C26 C27 C28 -178.9(2) . . . . ?
C25 C26 C27 C28 0.7(4) . . . . ?
F27 C27 C28 F28 1.2(4) . . . . ?
C26 C27 C28 F28 -179.9(2) . . . . ?
F27 C27 C28 C29 -179.1(2) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
F28 C28 C29 F29 0.2(4) . . . . ?
C27 C28 C29 F29 -179.6(2) . . . . ?
F28 C28 C29 C30 178.8(2) . . . . ?
C27 C28 C29 C30 -1.0(4) . . . . ?
F29 C29 C30 F30 0.5(3) . . . . ?
C28 C29 C30 F30 -178.1(2) . . . . ?
F29 C29 C30 C25 -179.9(2) . . . . ?
C28 C29 C30 C25 1.5(4) . . . . ?
C26 C25 C30 F30 178.7(2) . . . . ?
N3 C25 C30 F30 0.6(3) . . . . ?
C26 C25 C30 C29 -0.9(3) . . . . ?
N3 C25 C30 C29 -179.0(2) . . . . ?
C36 C31 C32 F32 179.23(19) . . . . ?
N3 C31 C32 F32 -1.8(3) . . . . ?
C36 C31 C32 C33 -0.2(3) . . . . ?
N3 C31 C32 C33 178.8(2) . . . . ?
F32 C32 C33 F33 0.0(3) . . . . ?
C31 C32 C33 F33 179.43(19) . . . . ?
F32 C32 C33 C34 -179.3(2) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
F33 C33 C34 F34 1.0(4) . . . . ?
C32 C33 C34 F34 -179.7(2) . . . . ?
F33 C33 C34 C35 -178.5(2) . . . . ?
C32 C33 C34 C35 0.7(4) . . . . ?
F34 C34 C35 F35 0.6(4) . . . . ?
C33 C34 C35 F35 -179.8(2) . . . . ?
F34 C34 C35 C36 178.8(2) . . . . ?
C33 C34 C35 C36 -1.6(4) . . . . ?
F35 C35 C36 F36 1.4(3) . . . . ?
C34 C35 C36 F36 -176.7(2) . . . . ?
F35 C35 C36 C31 179.8(2) . . . . ?
C34 C35 C36 C31 1.6(4) . . . . ?
C32 C31 C36 F36 177.61(18) . . . . ?
N3 C31 C36 F36 -1.4(3) . . . . ?
C32 C31 C36 C35 -0.7(3) . . . . ?
N3 C31 C36 C35 -179.7(2) . . . . ?
C2 C1 N1 C7 -120.9(2) . . . . ?
C6 C1 N1 C7 59.8(3) . . . . ?
C2 C1 N1 Al1 44.2(3) . . . . ?
C6 C1 N1 Al1 -135.11(19) . . . . ?
C12 C7 N1 C1 -105.9(2) . . . . ?
C8 C7 N1 C1 75.3(3) . . . . ?
C12 C7 N1 Al1 87.2(2) . . . . ?
C8 C7 N1 Al1 -91.5(2) . . . . ?
C20 C19 N2 C13 -140.2(2) . . . . ?
C24 C19 N2 C13 42.5(3) . . . . ?
C20 C19 N2 Al1 39.6(3) . . . . ?
C24 C19 N2 Al1 -137.68(19) . . . . ?
C14 C13 N2 C19 72.4(3) . . . . ?
C18 C13 N2 C19 -106.7(2) . . . . ?
C14 C13 N2 Al1 -107.4(2) . . . . ?
C18 C13 N2 Al1 73.5(2) . . . . ?
C36 C31 N3 C25 -52.8(3) . . . . ?
C32 C31 N3 C25 128.3(2) . . . . ?
C36 C31 N3 Al1 126.41(19) . . . . ?
C32 C31 N3 Al1 -52.5(3) . . . . ?
C30 C25 N3 C31 113.5(2) . . . . ?
C26 C25 N3 C31 -64.5(3) . . . . ?
C30 C25 N3 Al1 -65.7(3) . . . . ?
C26 C25 N3 Al1 116.3(2) . . . . ?
C1 N1 Al1 N3 168.82(16) . . . . ?
C7 N1 Al1 N3 -26.77(17) . . . . ?
C1 N1 Al1 N2 32.7(2) . . . . ?
C7 N1 Al1 N2 -162.92(14) . . . . ?
C1 N1 Al1 N4 -82.65(18) . . . . ?
C7 N1 Al1 N4 81.77(16) . . . . ?
C31 N3 Al1 N1 -55.10(18) . . . . ?
C25 N3 Al1 N1 124.03(16) . . . . ?
C31 N3 Al1 N2 79.36(18) . . . . ?
C25 N3 Al1 N2 -101.51(17) . . . . ?
C31 N3 Al1 N4 -165.90(16) . . . . ?
C25 N3 Al1 N4 13.23(18) . . . . ?
C19 N2 Al1 N1 157.32(16) . . . . ?
C13 N2 Al1 N1 -22.87(19) . . . . ?
C19 N2 Al1 N3 23.4(2) . . . . ?
C13 N2 Al1 N3 -156.82(16) . . . . ?
C19 N2 Al1 N4 -88.39(18) . . . . ?
C13 N2 Al1 N4 91.41(17) . . . . ?
C45 C40 C39 C41 0.0 . . . . ?
C46 C40 C39 C41 -179.0(10) . . . . ?
C40 C39 C41 C43 0.0 . . . . ?
C39 C41 C43 C44 0.0 . . . . ?
C41 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C39 C40 C45 C44 0.0 . . . . ?
C46 C40 C45 C44 179.0(10) . . . . ?



_diffrn_measured_fraction_theta_max 0.932

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.940

_refine_diff_density_max         0.390

_refine_diff_density_min         -0.493

_refine_diff_density_rms         0.054

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-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_jfk387
_audit_block_doi                 10.5517/ccdc.csd.cc25jrk1
_database_code_depnum_ccdc_archive 'CCDC 2012103'
loop_
_audit_author_name
_audit_author_address
'Klaus Harms'
;Philipps Universitaet Marburg, Fachbereich Chemie
Germany
;
_audit_update_record             
;
2020-06-24 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Ga(N(C6F5)2)3 x MeCN'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C38 H3 F30 Ga N4), C7 H8 '
_chemical_formula_sum            'C83 H14 F60 Ga2 N8'
_chemical_formula_weight         2402.46

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'
Ga Ga 0.2307 1.6083 '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                   11.5100(18)
_cell_length_b                   13.793(2)
_cell_length_c                   14.2825(19)
_cell_angle_alpha                84.719(11)
_cell_angle_beta                 71.532(11)
_cell_angle_gamma                71.500(11)
_cell_volume                     2039.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12683
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      26.035

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1170
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  1.1269
_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            19267
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_sigmaI/netI    0.1517
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         26.03
_reflns_number_total             8051
_reflns_number_gt                3512
_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    ?
_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)+(0.0576P)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         8051
_refine_ls_number_parameters     675
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   0.741
_refine_ls_restrained_S_all      0.741
_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 0.3244(4) 0.3344(4) 0.3888(3) 0.0357(12) Uani 1 1 d . . .
C2 C 0.3099(5) 0.2512(4) 0.4488(4) 0.0371(12) Uani 1 1 d . . .
C3 C 0.2452(5) 0.2621(4) 0.5473(4) 0.0401(13) Uani 1 1 d . . .
C4 C 0.1926(5) 0.3572(5) 0.5898(4) 0.0439(14) Uani 1 1 d . . .
C5 C 0.2021(5) 0.4425(4) 0.5334(4) 0.0434(14) Uani 1 1 d . . .
C6 C 0.2689(5) 0.4296(4) 0.4346(4) 0.0383(13) Uani 1 1 d . . .
C7 C 0.3142(5) 0.3524(4) 0.2225(4) 0.0376(13) Uani 1 1 d . . .
C8 C 0.1961(5) 0.3329(4) 0.2418(4) 0.0389(13) Uani 1 1 d . . .
C9 C 0.1279(5) 0.3587(4) 0.1748(4) 0.0417(13) Uani 1 1 d . . .
C10 C 0.1725(5) 0.4028(4) 0.0872(4) 0.0414(13) Uani 1 1 d . . .
C11 C 0.2879(5) 0.4229(4) 0.0649(4) 0.0384(13) Uani 1 1 d . . .
C12 C 0.3542(5) 0.4005(4) 0.1337(4) 0.0363(12) Uani 1 1 d . . .
C13 C 0.7003(5) 0.2512(4) 0.0272(3) 0.0342(12) Uani 1 1 d . . .
C14 C 0.6491(5) 0.2772(4) -0.0519(4) 0.0383(13) Uani 1 1 d . . .
C15 C 0.7025(5) 0.3216(4) -0.1362(4) 0.0423(14) Uani 1 1 d . . .
C16 C 0.8148(5) 0.3441(4) -0.1474(4) 0.0399(13) Uani 1 1 d . . .
C17 C 0.8687(5) 0.3209(4) -0.0719(4) 0.0438(14) Uani 1 1 d . . .
C18 C 0.8134(5) 0.2748(4) 0.0120(4) 0.0387(13) Uani 1 1 d . . .
C19 C 0.6444(5) 0.1031(4) 0.0930(4) 0.0368(12) Uani 1 1 d . . .
C20 C 0.7573(5) 0.0290(4) 0.0446(4) 0.0370(13) Uani 1 1 d . . .
C21 C 0.7631(5) -0.0675(4) 0.0251(4) 0.0414(14) Uani 1 1 d . . .
C22 C 0.6512(5) -0.0973(4) 0.0576(4) 0.0388(13) Uani 1 1 d . . .
C23 C 0.5376(5) -0.0270(4) 0.1058(3) 0.0359(12) Uani 1 1 d . . .
C24 C 0.5342(5) 0.0704(4) 0.1227(4) 0.0382(13) Uani 1 1 d . . .
C25 C 0.7718(5) 0.1144(4) 0.2960(4) 0.0391(13) Uani 1 1 d . . .
C26 C 0.8786(5) 0.1448(4) 0.2913(4) 0.0398(13) Uani 1 1 d . . .
C27 C 1.0024(5) 0.0810(4) 0.2548(4) 0.0456(14) Uani 1 1 d . . .
C28 C 1.0230(5) -0.0136(4) 0.2208(4) 0.0450(14) Uani 1 1 d . . .
C29 C 0.9202(5) -0.0481(4) 0.2243(4) 0.0426(14) Uani 1 1 d . . .
C30 C 0.7971(5) 0.0180(4) 0.2619(4) 0.0381(13) Uani 1 1 d . . .
C31 C 0.6007(4) 0.2004(4) 0.4356(4) 0.0367(12) Uani 1 1 d . . .
C32 C 0.5928(5) 0.1176(4) 0.5015(4) 0.0402(13) Uani 1 1 d . . .
C33 C 0.5505(5) 0.1307(4) 0.6014(4) 0.0411(13) Uani 1 1 d . . .
C34 C 0.5122(5) 0.2274(4) 0.6412(4) 0.0432(14) Uani 1 1 d . . .
C35 C 0.5181(5) 0.3103(4) 0.5792(4) 0.0403(13) Uani 1 1 d . . .
C36 C 0.5628(5) 0.2953(4) 0.4790(4) 0.0361(12) Uani 1 1 d . . .
C37 C 0.6936(5) 0.4415(5) 0.2078(4) 0.0404(14) Uani 1 1 d . . .
C38 C 0.7618(6) 0.5170(4) 0.1995(4) 0.0514(15) Uani 1 1 d . . .
H38A H 0.7864 0.5156 0.2580 0.077 Uiso 1 1 calc R . .
H38B H 0.7064 0.5839 0.1920 0.077 Uiso 1 1 calc R . .
H38C H 0.8373 0.5008 0.1430 0.077 Uiso 1 1 calc R . .
N1 N 0.3915(4) 0.3236(3) 0.2866(3) 0.0368(10) Uani 1 1 d . . .
N2 N 0.6420(4) 0.2022(3) 0.1129(3) 0.0372(10) Uani 1 1 d . . .
N3 N 0.6440(4) 0.1845(3) 0.3320(3) 0.0335(10) Uani 1 1 d . . .
N4 N 0.6445(4) 0.3808(4) 0.2140(3) 0.0415(11) Uani 1 1 d . . .
F1 F 0.3590(3) 0.1570(2) 0.4085(2) 0.0467(8) Uani 1 1 d . . .
F2 F 0.2338(3) 0.1792(2) 0.6044(2) 0.0547(9) Uani 1 1 d . . .
F3 F 0.1293(3) 0.3677(3) 0.6882(2) 0.0562(9) Uani 1 1 d . . .
F4 F 0.1514(3) 0.5351(2) 0.5759(2) 0.0625(9) Uani 1 1 d . . .
F5 F 0.2796(3) 0.5134(2) 0.3797(2) 0.0518(8) Uani 1 1 d . . .
F6 F 0.1498(3) 0.2854(2) 0.3247(2) 0.0465(8) Uani 1 1 d . . .
F7 F 0.0139(3) 0.3388(3) 0.1969(2) 0.0537(9) Uani 1 1 d . . .
F8 F 0.1048(3) 0.4262(2) 0.0225(2) 0.0494(8) Uani 1 1 d . . .
F9 F 0.3345(3) 0.4673(2) -0.0209(2) 0.0444(8) Uani 1 1 d . . .
F10 F 0.4652(3) 0.4250(2) 0.1108(2) 0.0415(7) Uani 1 1 d . . .
F11 F 0.5369(3) 0.2573(2) -0.0418(2) 0.0429(7) Uani 1 1 d . . .
F12 F 0.6466(3) 0.3453(2) -0.2090(2) 0.0509(8) Uani 1 1 d . . .
F13 F 0.8692(3) 0.3887(2) -0.2300(2) 0.0492(8) Uani 1 1 d . . .
F14 F 0.9796(3) 0.3428(2) -0.0829(2) 0.0474(8) Uani 1 1 d . . .
F15 F 0.8729(2) 0.2513(2) 0.0830(2) 0.0420(7) Uani 1 1 d . . .
F16 F 0.8695(3) 0.0524(2) 0.0156(2) 0.0440(8) Uani 1 1 d . . .
F17 F 0.8749(3) -0.1364(2) -0.0229(2) 0.0483(8) Uani 1 1 d . . .
F18 F 0.6577(3) -0.1936(2) 0.0396(2) 0.0493(8) Uani 1 1 d . . .
F19 F 0.4286(3) -0.0541(2) 0.1362(2) 0.0451(8) Uani 1 1 d . . .
F20 F 0.4203(3) 0.1369(2) 0.1711(2) 0.0438(7) Uani 1 1 d . . .
F21 F 0.8587(3) 0.2384(2) 0.3248(2) 0.0460(8) Uani 1 1 d . . .
F22 F 1.1037(3) 0.1133(2) 0.2486(2) 0.0551(9) Uani 1 1 d . . .
F23 F 1.1438(3) -0.0780(2) 0.1849(2) 0.0542(9) Uani 1 1 d . . .
F24 F 0.9408(3) -0.1412(2) 0.1922(2) 0.0516(8) Uani 1 1 d . . .
F25 F 0.6977(3) -0.0172(2) 0.2664(2) 0.0440(7) Uani 1 1 d . . .
F26 F 0.6273(3) 0.0232(2) 0.4654(2) 0.0446(8) Uani 1 1 d . . .
F27 F 0.5456(3) 0.0508(2) 0.6614(2) 0.0503(8) Uani 1 1 d . . .
F28 F 0.4678(3) 0.2420(2) 0.7401(2) 0.0528(8) Uani 1 1 d . . .
F29 F 0.4815(3) 0.4051(2) 0.6175(2) 0.0524(8) Uani 1 1 d . . .
F30 F 0.5674(3) 0.3776(2) 0.4211(2) 0.0455(8) Uani 1 1 d . . .
Ga01 Ga 0.57134(5) 0.26327(4) 0.23870(4) 0.03620(17) Uani 1 1 d . . .
C41 C -0.0685(15) 0.9347(14) 0.5209(13) 0.112(3) Uani 0.50 1 d PG A -1
H41 H -0.1327 0.9034 0.5452 0.135 Uiso 0.50 1 calc PR A -1
C44 C 0.0501(17) 0.8814(11) 0.4571(13) 0.112(3) Uani 0.50 1 d PGD A -1
C40 C 0.1460(14) 0.9281(13) 0.4207(12) 0.112(3) Uani 0.50 1 d PG A -1
H40 H 0.2254 0.8924 0.3780 0.135 Uiso 0.50 1 calc PR A -1
C39 C 0.1234(15) 1.0281(14) 0.4481(13) 0.112(3) Uani 0.50 1 d PG A -1
H39 H 0.1876 1.0594 0.4238 0.135 Uiso 0.50 1 calc PR A -1
C42 C 0.0049(18) 1.0814(11) 0.5119(13) 0.112(3) Uani 0.50 1 d PG A -1
H42 H -0.0103 1.1484 0.5303 0.135 Uiso 0.50 1 calc PR A -1
C43 C -0.0911(14) 1.0347(14) 0.5483(12) 0.112(3) Uani 0.50 1 d PG A -1
H43 H -0.1704 1.0704 0.5910 0.135 Uiso 0.50 1 calc PR A -1
C45 C 0.0758(16) 0.7776(12) 0.4253(13) 0.112(3) Uani 0.50 1 d PD A -1
H45A H 0.0384 0.7791 0.3737 0.169 Uiso 0.50 1 calc PR A -1
H45B H 0.0391 0.7397 0.4801 0.169 Uiso 0.50 1 calc PR A -1
H45C H 0.1671 0.7455 0.4010 0.169 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
C1 C6 1.385(7) . ?
C1 C2 1.390(7) . ?
C1 N1 1.416(6) . ?
C2 F1 1.343(6) . ?
C2 C3 1.363(7) . ?
C3 F2 1.359(6) . ?
C3 C4 1.367(8) . ?
C4 F3 1.360(6) . ?
C4 C5 1.377(8) . ?
C5 F4 1.336(6) . ?
C5 C6 1.374(7) . ?
C6 F5 1.353(5) . ?
C7 C12 1.389(7) . ?
C7 C8 1.407(7) . ?
C7 N1 1.418(6) . ?
C8 F6 1.340(5) . ?
C8 C9 1.377(7) . ?
C9 F7 1.359(6) . ?
C9 C10 1.361(7) . ?
C10 F8 1.344(6) . ?
C10 C11 1.376(7) . ?
C11 F9 1.348(5) . ?
C11 C12 1.384(7) . ?
C12 F10 1.357(5) . ?
C13 C18 1.388(7) . ?
C13 C14 1.402(7) . ?
C13 N2 1.421(6) . ?
C14 C15 1.355(7) . ?
C14 F11 1.364(6) . ?
C15 F12 1.353(6) . ?
C15 C16 1.380(7) . ?
C16 F13 1.343(5) . ?
C16 C17 1.373(7) . ?
C17 F14 1.362(6) . ?
C17 C18 1.371(7) . ?
C18 F15 1.357(6) . ?
C19 C20 1.389(7) . ?
C19 C24 1.407(7) . ?
C19 N2 1.412(7) . ?
C20 F16 1.358(5) . ?
C20 C21 1.361(7) . ?
C21 F17 1.347(5) . ?
C21 C22 1.402(7) . ?
C22 F18 1.349(6) . ?
C22 C23 1.369(7) . ?
C23 F19 1.351(5) . ?
C23 C24 1.372(7) . ?
C24 F20 1.348(5) . ?
C25 C30 1.369(7) . ?
C25 C26 1.401(7) . ?
C25 N3 1.440(6) . ?
C26 F21 1.343(6) . ?
C26 C27 1.376(7) . ?
C27 F22 1.349(6) . ?
C27 C28 1.357(8) . ?
C28 F23 1.354(5) . ?
C28 C29 1.394(8) . ?
C29 F24 1.328(6) . ?
C29 C30 1.384(7) . ?
C30 F25 1.360(6) . ?
C31 C36 1.380(7) . ?
C31 C32 1.418(7) . ?
C31 N3 1.418(6) . ?
C32 F26 1.335(6) . ?
C32 C33 1.363(7) . ?
C33 F27 1.337(5) . ?
C33 C34 1.379(7) . ?
C34 F28 1.352(6) . ?
C34 C35 1.386(7) . ?
C35 F29 1.350(6) . ?
C35 C36 1.370(7) . ?
C36 F30 1.346(5) . ?
C37 N4 1.133(7) . ?
C37 C38 1.467(8) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
N1 Ga01 1.887(4) . ?
N2 Ga01 1.875(4) . ?
N3 Ga01 1.875(4) . ?
N4 Ga01 2.008(5) . ?
C41 C44 1.3900 . ?
C41 C43 1.3900 . ?
C41 H41 0.9300 . ?
C44 C40 1.3900 . ?
C44 C45 1.451(16) . ?
C40 C39 1.3900 . ?
C40 H40 0.9300 . ?
C39 C42 1.3900 . ?
C39 H39 0.9300 . ?
C42 C43 1.3900 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

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 116.2(4) . . ?
C6 C1 N1 121.4(4) . . ?
C2 C1 N1 122.4(5) . . ?
F1 C2 C3 118.7(5) . . ?
F1 C2 C1 119.1(4) . . ?
C3 C2 C1 122.1(5) . . ?
F2 C3 C2 120.8(5) . . ?
F2 C3 C4 119.3(4) . . ?
C2 C3 C4 119.9(5) . . ?
F3 C4 C3 119.7(5) . . ?
F3 C4 C5 119.9(5) . . ?
C3 C4 C5 120.4(5) . . ?
F4 C5 C6 121.4(5) . . ?
F4 C5 C4 119.9(5) . . ?
C6 C5 C4 118.7(5) . . ?
F5 C6 C5 118.5(5) . . ?
F5 C6 C1 118.8(4) . . ?
C5 C6 C1 122.7(5) . . ?
C12 C7 C8 115.6(5) . . ?
C12 C7 N1 120.7(5) . . ?
C8 C7 N1 123.6(4) . . ?
F6 C8 C9 118.6(5) . . ?
F6 C8 C7 120.3(5) . . ?
C9 C8 C7 121.0(4) . . ?
F7 C9 C10 119.6(5) . . ?
F7 C9 C8 118.9(4) . . ?
C10 C9 C8 121.5(5) . . ?
F8 C10 C9 120.3(5) . . ?
F8 C10 C11 120.1(4) . . ?
C9 C10 C11 119.5(5) . . ?
F9 C11 C10 121.1(5) . . ?
F9 C11 C12 119.9(5) . . ?
C10 C11 C12 119.0(4) . . ?
F10 C12 C11 117.4(4) . . ?
F10 C12 C7 119.4(4) . . ?
C11 C12 C7 123.2(5) . . ?
C18 C13 C14 113.8(4) . . ?
C18 C13 N2 124.1(5) . . ?
C14 C13 N2 122.1(5) . . ?
C15 C14 F11 118.5(5) . . ?
C15 C14 C13 124.4(5) . . ?
F11 C14 C13 117.1(4) . . ?
F12 C15 C14 121.0(5) . . ?
F12 C15 C16 119.5(4) . . ?
C14 C15 C16 119.6(5) . . ?
F13 C16 C17 120.8(5) . . ?
F13 C16 C15 120.7(5) . . ?
C17 C16 C15 118.5(4) . . ?
F14 C17 C18 120.7(5) . . ?
F14 C17 C16 118.6(4) . . ?
C18 C17 C16 120.7(5) . . ?
F15 C18 C17 118.1(5) . . ?
F15 C18 C13 118.9(4) . . ?
C17 C18 C13 123.0(5) . . ?
C20 C19 C24 114.6(5) . . ?
C20 C19 N2 122.3(5) . . ?
C24 C19 N2 123.1(4) . . ?
F16 C20 C21 117.3(4) . . ?
F16 C20 C19 118.9(5) . . ?
C21 C20 C19 123.8(5) . . ?
F17 C21 C20 121.6(5) . . ?
F17 C21 C22 118.8(5) . . ?
C20 C21 C22 119.7(4) . . ?
F18 C22 C23 121.8(5) . . ?
F18 C22 C21 119.6(4) . . ?
C23 C22 C21 118.6(5) . . ?
F19 C23 C22 119.3(5) . . ?
F19 C23 C24 120.3(4) . . ?
C22 C23 C24 120.4(5) . . ?
F20 C24 C23 118.3(5) . . ?
F20 C24 C19 118.8(5) . . ?
C23 C24 C19 122.9(5) . . ?
C30 C25 C26 116.4(5) . . ?
C30 C25 N3 123.5(5) . . ?
C26 C25 N3 120.0(5) . . ?
F21 C26 C27 119.5(5) . . ?
F21 C26 C25 118.7(4) . . ?
C27 C26 C25 121.8(5) . . ?
F22 C27 C28 119.6(5) . . ?
F22 C27 C26 120.6(5) . . ?
C28 C27 C26 119.7(6) . . ?
F23 C28 C27 120.9(6) . . ?
F23 C28 C29 118.2(5) . . ?
C27 C28 C29 120.9(5) . . ?
F24 C29 C30 121.5(5) . . ?
F24 C29 C28 120.7(5) . . ?
C30 C29 C28 117.8(5) . . ?
F25 C30 C25 119.4(4) . . ?
F25 C30 C29 117.2(5) . . ?
C25 C30 C29 123.4(5) . . ?
C36 C31 C32 115.8(4) . . ?
C36 C31 N3 123.2(4) . . ?
C32 C31 N3 121.0(5) . . ?
F26 C32 C33 118.2(4) . . ?
F26 C32 C31 119.6(4) . . ?
C33 C32 C31 122.2(5) . . ?
F27 C33 C32 120.6(5) . . ?
F27 C33 C34 119.6(4) . . ?
C32 C33 C34 119.8(5) . . ?
F28 C34 C33 120.6(5) . . ?
F28 C34 C35 119.7(5) . . ?
C33 C34 C35 119.7(5) . . ?
F29 C35 C36 120.2(5) . . ?
F29 C35 C34 120.1(5) . . ?
C36 C35 C34 119.7(5) . . ?
F30 C36 C35 118.0(5) . . ?
F30 C36 C31 119.2(4) . . ?
C35 C36 C31 122.8(5) . . ?
N4 C37 C38 177.8(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 C7 115.9(4) . . ?
C1 N1 Ga01 122.0(3) . . ?
C7 N1 Ga01 121.9(3) . . ?
C19 N2 C13 112.8(4) . . ?
C19 N2 Ga01 124.1(3) . . ?
C13 N2 Ga01 123.2(3) . . ?
C31 N3 C25 113.8(4) . . ?
C31 N3 Ga01 127.2(3) . . ?
C25 N3 Ga01 117.5(3) . . ?
C37 N4 Ga01 171.7(4) . . ?
N2 Ga01 N3 112.73(17) . . ?
N2 Ga01 N1 118.39(18) . . ?
N3 Ga01 N1 114.17(16) . . ?
N2 Ga01 N4 100.14(17) . . ?
N3 Ga01 N4 103.68(18) . . ?
N1 Ga01 N4 105.11(18) . . ?
C44 C41 C43 120.0 . . ?
C44 C41 H41 120.0 . . ?
C43 C41 H41 120.0 . . ?
C41 C44 C40 120.0 . . ?
C41 C44 C45 121.4(14) . . ?
C40 C44 C45 118.6(14) . . ?
C39 C40 C44 120.0 . . ?
C39 C40 H40 120.0 . . ?
C44 C40 H40 120.0 . . ?
C40 C39 C42 120.0 . . ?
C40 C39 H39 120.0 . . ?
C42 C39 H39 120.0 . . ?
C43 C42 C39 120.0 . . ?
C43 C42 H42 120.0 . . ?
C39 C42 H42 120.0 . . ?
C42 C43 C41 120.0 . . ?
C42 C43 H43 120.0 . . ?
C41 C43 H43 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 F1 178.5(5) . . . . ?
N1 C1 C2 F1 -1.3(7) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
N1 C1 C2 C3 180.0(5) . . . . ?
F1 C2 C3 F2 2.0(8) . . . . ?
C1 C2 C3 F2 -179.2(5) . . . . ?
F1 C2 C3 C4 -179.0(5) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
F2 C3 C4 F3 -0.3(8) . . . . ?
C2 C3 C4 F3 -179.3(5) . . . . ?
F2 C3 C4 C5 -179.6(5) . . . . ?
C2 C3 C4 C5 1.4(8) . . . . ?
F3 C4 C5 F4 1.3(8) . . . . ?
C3 C4 C5 F4 -179.4(5) . . . . ?
F3 C4 C5 C6 178.6(5) . . . . ?
C3 C4 C5 C6 -2.0(8) . . . . ?
F4 C5 C6 F5 -1.8(8) . . . . ?
C4 C5 C6 F5 -179.1(5) . . . . ?
F4 C5 C6 C1 178.9(5) . . . . ?
C4 C5 C6 C1 1.6(8) . . . . ?
C2 C1 C6 F5 -179.8(4) . . . . ?
N1 C1 C6 F5 0.0(8) . . . . ?
C2 C1 C6 C5 -0.5(8) . . . . ?
N1 C1 C6 C5 179.3(5) . . . . ?
C12 C7 C8 F6 179.0(4) . . . . ?
N1 C7 C8 F6 0.5(8) . . . . ?
C12 C7 C8 C9 1.3(7) . . . . ?
N1 C7 C8 C9 -177.1(5) . . . . ?
F6 C8 C9 F7 2.7(7) . . . . ?
C7 C8 C9 F7 -179.6(4) . . . . ?
F6 C8 C9 C10 -177.0(5) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
F7 C9 C10 F8 -0.4(8) . . . . ?
C8 C9 C10 F8 179.3(5) . . . . ?
F7 C9 C10 C11 179.9(5) . . . . ?
C8 C9 C10 C11 -0.4(8) . . . . ?
F8 C10 C11 F9 0.8(8) . . . . ?
C9 C10 C11 F9 -179.5(5) . . . . ?
F8 C10 C11 C12 178.4(5) . . . . ?
C9 C10 C11 C12 -1.9(8) . . . . ?
F9 C11 C12 F10 0.1(7) . . . . ?
C10 C11 C12 F10 -177.5(5) . . . . ?
F9 C11 C12 C7 -178.2(5) . . . . ?
C10 C11 C12 C7 4.2(8) . . . . ?
C8 C7 C12 F10 177.9(4) . . . . ?
N1 C7 C12 F10 -3.6(7) . . . . ?
C8 C7 C12 C11 -3.8(7) . . . . ?
N1 C7 C12 C11 174.7(5) . . . . ?
C18 C13 C14 C15 -0.2(7) . . . . ?
N2 C13 C14 C15 -178.3(5) . . . . ?
C18 C13 C14 F11 -179.2(4) . . . . ?
N2 C13 C14 F11 2.7(7) . . . . ?
F11 C14 C15 F12 -0.3(7) . . . . ?
C13 C14 C15 F12 -179.3(5) . . . . ?
F11 C14 C15 C16 178.8(4) . . . . ?
C13 C14 C15 C16 -0.2(8) . . . . ?
F12 C15 C16 F13 -0.4(7) . . . . ?
C14 C15 C16 F13 -179.5(5) . . . . ?
F12 C15 C16 C17 178.9(5) . . . . ?
C14 C15 C16 C17 -0.3(8) . . . . ?
F13 C16 C17 F14 -0.9(7) . . . . ?
C15 C16 C17 F14 179.8(5) . . . . ?
F13 C16 C17 C18 -179.6(5) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
F14 C17 C18 F15 -0.4(7) . . . . ?
C16 C17 C18 F15 178.3(5) . . . . ?
F14 C17 C18 C13 179.7(5) . . . . ?
C16 C17 C18 C13 -1.6(8) . . . . ?
C14 C13 C18 F15 -178.8(4) . . . . ?
N2 C13 C18 F15 -0.8(7) . . . . ?
C14 C13 C18 C17 1.1(7) . . . . ?
N2 C13 C18 C17 179.1(5) . . . . ?
C24 C19 C20 F16 -178.2(4) . . . . ?
N2 C19 C20 F16 0.2(7) . . . . ?
C24 C19 C20 C21 1.0(7) . . . . ?
N2 C19 C20 C21 179.3(5) . . . . ?
F16 C20 C21 F17 -1.4(7) . . . . ?
C19 C20 C21 F17 179.4(4) . . . . ?
F16 C20 C21 C22 177.0(4) . . . . ?
C19 C20 C21 C22 -2.2(8) . . . . ?
F17 C21 C22 F18 -0.4(7) . . . . ?
C20 C21 C22 F18 -178.8(5) . . . . ?
F17 C21 C22 C23 -179.6(4) . . . . ?
C20 C21 C22 C23 1.9(8) . . . . ?
F18 C22 C23 F19 -0.3(7) . . . . ?
C21 C22 C23 F19 179.0(4) . . . . ?
F18 C22 C23 C24 -179.8(5) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
F19 C23 C24 F20 0.9(7) . . . . ?
C22 C23 C24 F20 -179.6(4) . . . . ?
F19 C23 C24 C19 179.9(4) . . . . ?
C22 C23 C24 C19 -0.6(8) . . . . ?
C20 C19 C24 F20 179.4(4) . . . . ?
N2 C19 C24 F20 1.0(7) . . . . ?
C20 C19 C24 C23 0.4(7) . . . . ?
N2 C19 C24 C23 -177.9(5) . . . . ?
C30 C25 C26 F21 -179.3(4) . . . . ?
N3 C25 C26 F21 2.7(7) . . . . ?
C30 C25 C26 C27 -0.2(7) . . . . ?
N3 C25 C26 C27 -178.2(5) . . . . ?
F21 C26 C27 F22 -2.8(7) . . . . ?
C25 C26 C27 F22 178.2(4) . . . . ?
F21 C26 C27 C28 -180.0(5) . . . . ?
C25 C26 C27 C28 1.0(8) . . . . ?
F22 C27 C28 F23 3.0(8) . . . . ?
C26 C27 C28 F23 -179.7(4) . . . . ?
F22 C27 C28 C29 -178.6(4) . . . . ?
C26 C27 C28 C29 -1.4(8) . . . . ?
F23 C28 C29 F24 -0.7(7) . . . . ?
C27 C28 C29 F24 -179.1(5) . . . . ?
F23 C28 C29 C30 179.4(4) . . . . ?
C27 C28 C29 C30 1.0(8) . . . . ?
C26 C25 C30 F25 178.6(4) . . . . ?
N3 C25 C30 F25 -3.6(7) . . . . ?
C26 C25 C30 C29 -0.1(7) . . . . ?
N3 C25 C30 C29 177.8(4) . . . . ?
F24 C29 C30 F25 1.2(7) . . . . ?
C28 C29 C30 F25 -179.0(4) . . . . ?
F24 C29 C30 C25 179.9(5) . . . . ?
C28 C29 C30 C25 -0.3(8) . . . . ?
C36 C31 C32 F26 179.8(5) . . . . ?
N3 C31 C32 F26 0.3(7) . . . . ?
C36 C31 C32 C33 0.0(8) . . . . ?
N3 C31 C32 C33 -179.5(5) . . . . ?
F26 C32 C33 F27 1.0(8) . . . . ?
C31 C32 C33 F27 -179.3(5) . . . . ?
F26 C32 C33 C34 -179.0(5) . . . . ?
C31 C32 C33 C34 0.8(8) . . . . ?
F27 C33 C34 F28 -1.1(8) . . . . ?
C32 C33 C34 F28 178.8(5) . . . . ?
F27 C33 C34 C35 179.5(5) . . . . ?
C32 C33 C34 C35 -0.5(8) . . . . ?
F28 C34 C35 F29 1.1(8) . . . . ?
C33 C34 C35 F29 -179.6(5) . . . . ?
F28 C34 C35 C36 -179.8(5) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
F29 C35 C36 F30 -0.7(7) . . . . ?
C34 C35 C36 F30 -179.8(4) . . . . ?
F29 C35 C36 C31 -179.5(5) . . . . ?
C34 C35 C36 C31 1.3(8) . . . . ?
C32 C31 C36 F30 -179.9(4) . . . . ?
N3 C31 C36 F30 -0.4(8) . . . . ?
C32 C31 C36 C35 -1.1(8) . . . . ?
N3 C31 C36 C35 178.4(5) . . . . ?
C6 C1 N1 C7 -74.6(7) . . . . ?
C2 C1 N1 C7 105.2(5) . . . . ?
C6 C1 N1 Ga01 110.9(5) . . . . ?
C2 C1 N1 Ga01 -69.3(6) . . . . ?
C12 C7 N1 C1 143.1(5) . . . . ?
C8 C7 N1 C1 -38.6(7) . . . . ?
C12 C7 N1 Ga01 -42.4(6) . . . . ?
C8 C7 N1 Ga01 136.0(4) . . . . ?
C20 C19 N2 C13 53.4(6) . . . . ?
C24 C19 N2 C13 -128.4(5) . . . . ?
C20 C19 N2 Ga01 -126.1(4) . . . . ?
C24 C19 N2 Ga01 52.1(6) . . . . ?
C18 C13 N2 C19 -113.0(6) . . . . ?
C14 C13 N2 C19 64.8(6) . . . . ?
C18 C13 N2 Ga01 66.5(6) . . . . ?
C14 C13 N2 Ga01 -115.7(5) . . . . ?
C36 C31 N3 C25 121.7(5) . . . . ?
C32 C31 N3 C25 -58.8(6) . . . . ?
C36 C31 N3 Ga01 -43.9(7) . . . . ?
C32 C31 N3 Ga01 135.5(4) . . . . ?
C30 C25 N3 C31 108.5(6) . . . . ?
C26 C25 N3 C31 -73.7(6) . . . . ?
C30 C25 N3 Ga01 -84.3(5) . . . . ?
C26 C25 N3 Ga01 93.5(5) . . . . ?
C19 N2 Ga01 N3 56.2(4) . . . . ?
C13 N2 Ga01 N3 -123.3(4) . . . . ?
C19 N2 Ga01 N1 -80.8(4) . . . . ?
C13 N2 Ga01 N1 99.8(4) . . . . ?
C19 N2 Ga01 N4 165.8(4) . . . . ?
C13 N2 Ga01 N4 -13.7(4) . . . . ?
C31 N3 Ga01 N2 -170.1(4) . . . . ?
C25 N3 Ga01 N2 24.7(4) . . . . ?
C31 N3 Ga01 N1 -31.2(5) . . . . ?
C25 N3 Ga01 N1 163.6(4) . . . . ?
C31 N3 Ga01 N4 82.6(4) . . . . ?
C25 N3 Ga01 N4 -82.6(4) . . . . ?
C1 N1 Ga01 N2 154.4(4) . . . . ?
C7 N1 Ga01 N2 -19.8(5) . . . . ?
C1 N1 Ga01 N3 18.0(5) . . . . ?
C7 N1 Ga01 N3 -156.2(4) . . . . ?
C1 N1 Ga01 N4 -94.9(4) . . . . ?
C7 N1 Ga01 N4 90.9(4) . . . . ?
C43 C41 C44 C40 0.0 . . . . ?
C43 C41 C44 C45 -178.7(13) . . . . ?
C41 C44 C40 C39 0.0 . . . . ?
C45 C44 C40 C39 178.7(13) . . . . ?
C44 C40 C39 C42 0.0 . . . . ?
C40 C39 C42 C43 0.0 . . . . ?
C39 C42 C43 C41 0.0 . . . . ?
C44 C41 C43 C42 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.774
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.088
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene / Hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
