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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_1Cl_2_PF6_MeCN
_database_code_depnum_ccdc_archive 'CCDC 1484957'
_audit_update_record             
;
2016-06-13 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'1,3,5-tris(3-(2,3,4,5-tetrafluorobenzyl)-imidazolium-1-methyl)-2,4,6-trimethylbenzene chloride bis(hexafluorophosphate) acetonitrilesolvate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 F12 N6, 2(F6 P), C2 H3 N, Cl'
_chemical_formula_sum            'C44 H36 Cl F24 N7 P2'
_chemical_formula_weight         1216.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.175(4)
_cell_length_b                   12.483(5)
_cell_length_c                   18.276(5)
_cell_angle_alpha                75.34(3)
_cell_angle_beta                 78.55(2)
_cell_angle_gamma                71.31(2)
_cell_volume                     2524.5(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      6
_cell_measurement_theta_max      12

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'profiled omega scans'
_diffrn_standards_number         2
_diffrn_standards_interval_time  300
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8913
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.161
_diffrn_reflns_theta_max         25.063
_diffrn_reflns_theta_full        25.063
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8913
_reflns_number_gt                4693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al.2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Features of the acetonitrile solvent molecules were not clear, probably
 for the presence of positional disorder that cannot be resolved with the 
 available diffraction data. Atoms belonging to the acetronitrile
 solvent molecule were refined using soft restraints for the molecular
 geometries and for the atom displacement parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+8.4511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   DIFMAP
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8913
_refine_ls_number_parameters     707
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1804
_refine_ls_R_factor_gt           0.1227
_refine_ls_wR_factor_ref         0.3054
_refine_ls_wR_factor_gt          0.2647
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.33992(17) 0.76034(16) 0.30901(11) 0.0603(5) Uani 1 1 d . . . . .
C1 C 0.5380(6) 0.7555(7) 0.0772(4) 0.0561(19) Uani 1 1 d . . . . .
C2 C 0.5650(7) 0.8374(7) 0.1055(4) 0.062(2) Uani 1 1 d . . . . .
C3 C 0.4810(7) 0.9455(7) 0.1061(4) 0.0577(19) Uani 1 1 d . . . . .
C4 C 0.3674(6) 0.9662(6) 0.0886(4) 0.0534(18) Uani 1 1 d . . . . .
C5 C 0.3418(6) 0.8793(7) 0.0644(4) 0.0557(18) Uani 1 1 d . . . . .
C6 C 0.4276(7) 0.7767(7) 0.0554(4) 0.0560(18) Uani 1 1 d . . . . .
C7 C 0.6285(7) 0.6411(7) 0.0721(5) 0.072(2) Uani 1 1 d . . . . .
H7A H 0.6200 0.6149 0.0285 0.087 Uiso 1 1 calc R U . . .
H7B H 0.7059 0.6514 0.0644 0.087 Uiso 1 1 calc R U . . .
C8 C 0.6792(7) 0.8119(9) 0.1341(5) 0.081(3) Uani 1 1 d . . . . .
H8A H 0.7083 0.7301 0.1534 0.121 Uiso 1 1 d R U . . .
H8B H 0.7351 0.8362 0.0934 0.121 Uiso 1 1 d R U . . .
H8C H 0.6687 0.8524 0.1745 0.121 Uiso 1 1 d R U . . .
C9 C 0.5138(8) 1.0408(7) 0.1259(5) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.5961 1.0326 0.1084 0.085 Uiso 1 1 calc R U . . .
H9B H 0.4697 1.1146 0.0987 0.085 Uiso 1 1 calc R U . . .
C10 C 0.2731(8) 1.0775(7) 0.0964(5) 0.078(3) Uani 1 1 d . . . . .
H10A H 0.3011 1.1230 0.1196 0.117 Uiso 1 1 d R U . . .
H10B H 0.2529 1.1200 0.0469 0.117 Uiso 1 1 d R U . . .
H10C H 0.2052 1.0603 0.1278 0.117 Uiso 1 1 d R U . . .
C11 C 0.2212(7) 0.8972(7) 0.0458(4) 0.064(2) Uani 1 1 d . . . . .
H11A H 0.1756 0.9767 0.0459 0.077 Uiso 1 1 calc R U . . .
H11B H 0.2273 0.8835 -0.0050 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4034(7) 0.6867(7) 0.0238(5) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.3269 0.7168 0.0078 0.103 Uiso 1 1 d R U . . .
H12B H 0.4606 0.6687 -0.0191 0.103 Uiso 1 1 d R U . . .
H12C H 0.4066 0.6180 0.0625 0.103 Uiso 1 1 d R U . . .
C13 C 0.6828(8) 0.4382(8) 0.1515(6) 0.080(3) Uani 1 1 d . . . . .
H13 H 0.7397 0.4042 0.1155 0.096 Uiso 1 1 calc R U . . .
C14 C 0.6502(8) 0.3856(8) 0.2215(6) 0.081(3) Uani 1 1 d . . . . .
H14 H 0.6798 0.3080 0.2434 0.098 Uiso 1 1 calc R U . . .
C15 C 0.5454(7) 0.5671(7) 0.2056(5) 0.062(2) Uani 1 1 d . . . . .
H15 H 0.4908 0.6361 0.2139 0.074 Uiso 1 1 calc R U . . .
C16 C 0.5014(8) 0.4520(7) 0.3339(5) 0.073(2) Uani 1 1 d . . . . .
H16A H 0.4746 0.3837 0.3446 0.088 Uiso 1 1 calc R U . . .
H16B H 0.4336 0.5182 0.3380 0.088 Uiso 1 1 calc R U . . .
C17 C 0.5805(7) 0.4396(7) 0.3914(5) 0.066(2) Uani 1 1 d . . . . .
C18 C 0.6494(9) 0.3316(8) 0.4244(5) 0.080(3) Uani 1 1 d . . . . .
C19 C 0.7254(9) 0.3186(9) 0.4735(6) 0.085(3) Uani 1 1 d . . . . .
C20 C 0.7326(9) 0.4135(10) 0.4929(6) 0.088(3) Uani 1 1 d . . . . .
C21 C 0.6638(10) 0.5223(9) 0.4626(6) 0.090(3) Uani 1 1 d . . . . .
C22 C 0.5891(8) 0.5337(7) 0.4125(5) 0.074(2) Uani 1 1 d . . . . .
H22 H 0.5433 0.6069 0.3924 0.089 Uiso 1 1 calc R U . . .
C23 C 0.5447(8) 1.0914(8) 0.2441(6) 0.080(3) Uani 1 1 d . . . . .
H23 H 0.6046 1.1252 0.2221 0.096 Uiso 1 1 calc R U . . .
C24 C 0.4951(9) 1.0834(9) 0.3163(7) 0.088(3) Uani 1 1 d . . . . .
H24 H 0.5131 1.1108 0.3540 0.105 Uiso 1 1 calc R U . . .
C25 C 0.4143(9) 1.0011(7) 0.2596(5) 0.074(2) Uani 1 1 d . . . . .
H25 H 0.3678 0.9603 0.2510 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3279(13) 1.0072(9) 0.3913(6) 0.117(5) Uani 1 1 d . . . . .
H26A H 0.3626 0.9934 0.4374 0.140 Uiso 1 1 calc R U . . .
H26B H 0.3046 0.9396 0.3916 0.140 Uiso 1 1 calc R U . . .
C27 C 0.2237(13) 1.1107(11) 0.3886(6) 0.104(4) Uani 1 1 d . . . . .
C28 C 0.2196(12) 1.2112(10) 0.4085(5) 0.091(3) Uani 1 1 d . . . . .
C29 C 0.1287(12) 1.3081(11) 0.4027(7) 0.097(3) Uani 1 1 d . . . . .
C30 C 0.0352(13) 1.3091(15) 0.3742(8) 0.122(5) Uani 1 1 d . . . . .
C31 C 0.0316(16) 1.2130(19) 0.3534(9) 0.133(5) Uani 1 1 d . . . . .
C32 C 0.1218(17) 1.1176(14) 0.3590(7) 0.122(5) Uani 1 1 d . . . . .
H32 H 0.1178 1.0540 0.3430 0.147 Uiso 1 1 calc R U . . .
C33 C 0.0811(7) 0.7758(7) 0.0834(5) 0.068(2) Uani 1 1 d . . . . .
H33 H 0.0586 0.7873 0.0356 0.081 Uiso 1 1 calc DR U . . .
C34 C 0.0426(7) 0.7133(7) 0.1487(5) 0.068(2) Uani 1 1 d . . . . .
H34 H -0.0123 0.6735 0.1546 0.081 Uiso 1 1 calc R U . . .
C35 C 0.1695(7) 0.7842(7) 0.1744(4) 0.060(2) Uani 1 1 d . . . . .
H35 H 0.2177 0.8025 0.2001 0.072 Uiso 1 1 calc R U . . .
C36 C 0.0817(7) 0.6640(7) 0.2871(4) 0.068(2) Uani 1 1 d . . . . .
H36A H 0.1521 0.6498 0.3096 0.082 Uiso 1 1 calc R U . . .
H36B H 0.0672 0.5902 0.2922 0.082 Uiso 1 1 calc R U . . .
C37 C -0.0200(7) 0.7409(7) 0.3289(5) 0.065(2) Uani 1 1 d . . . . .
C38 C -0.1324(8) 0.7455(7) 0.3272(5) 0.069(2) Uani 1 1 d . . . . .
C39 C -0.2285(9) 0.8206(9) 0.3599(5) 0.084(3) Uani 1 1 d . . . . .
C40 C -0.2070(10) 0.8931(9) 0.3955(5) 0.082(3) Uani 1 1 d . . . . .
N1 N 0.6171(5) 0.5518(6) 0.1421(4) 0.0629(17) Uani 1 1 d . . . . .
N2 N 0.5645(6) 0.4671(6) 0.2557(4) 0.0653(17) Uani 1 1 d . . . . .
N3 N 0.4918(6) 1.0410(6) 0.2078(4) 0.0660(18) Uani 1 1 d . . . . .
N4 N 0.4127(8) 1.0272(6) 0.3244(4) 0.078(2) Uani 1 1 d . . . . .
N5 N 0.1600(5) 0.8194(5) 0.1010(3) 0.0560(15) Uani 1 1 d . . . . .
N6 N 0.0987(5) 0.7182(5) 0.2057(4) 0.0591(16) Uani 1 1 d . . . . .
F1 F 0.6421(6) 0.2351(5) 0.4055(4) 0.112(2) Uani 1 1 d . . . . .
F2 F 0.7930(6) 0.2138(5) 0.5017(4) 0.124(2) Uani 1 1 d . . . . .
F3 F 0.8080(6) 0.4044(6) 0.5393(4) 0.125(2) Uani 1 1 d . . . . .
F4 F 0.6692(7) 0.6142(6) 0.4836(4) 0.138(3) Uani 1 1 d . . . . .
F5 F 0.3135(7) 1.2122(5) 0.4356(4) 0.115(2) Uani 1 1 d . . . . .
F6 F 0.1315(7) 1.4036(6) 0.4213(5) 0.138(3) Uani 1 1 d . . . . .
F7 F -0.0544(8) 1.4069(9) 0.3651(5) 0.171(3) Uani 1 1 d . . . . .
F8 F -0.0653(9) 1.2198(11) 0.3252(6) 0.209(5) Uani 1 1 d . . . . .
F9 F -0.1537(5) 0.6749(5) 0.2905(4) 0.1031(18) Uani 1 1 d . . . . .
F10 F -0.3358(5) 0.8233(6) 0.3559(4) 0.121(2) Uani 1 1 d . . . . .
F11 F -0.2971(6) 0.9724(6) 0.4270(3) 0.130(3) Uani 1 1 d . . . . .
F12 F -0.0767(7) 0.9641(6) 0.4366(4) 0.133(3) Uani 1 1 d . . . . .
C41 C -0.0962(11) 0.8926(8) 0.3999(5) 0.082(3) Uani 1 1 d . . . . .
C42 C 0.0004(9) 0.8149(8) 0.3665(5) 0.076(2) Uani 1 1 d . . . . .
H42 H 0.0763 0.8132 0.3695 0.091 Uiso 1 1 calc R U . . .
F13 F 0.3490(6) 0.3477(6) 0.2648(4) 0.128(2) Uani 1 1 d . . . . .
F14 F 0.2732(7) 0.4517(7) 0.1026(4) 0.145(3) Uani 1 1 d . . . . .
F15 F 0.3201(6) 0.5196(5) 0.1892(4) 0.113(2) Uani 1 1 d . . . . .
F16 F 0.4427(5) 0.3639(8) 0.1497(5) 0.159(3) Uani 1 1 d . . . . .
F17 F 0.3015(7) 0.2775(5) 0.1798(6) 0.161(3) Uani 1 1 d . . . . .
F18 F 0.1785(5) 0.4344(5) 0.2181(4) 0.108(2) Uani 1 1 d . . . . .
P1 P 0.3113(2) 0.3981(2) 0.18305(15) 0.0746(7) Uani 1 1 d . . . . .
F19 F 0.0058(6) 0.9756(10) 0.7984(5) 0.204(5) Uani 1 1 d . . . . .
F20 F 0.2299(6) 0.8641(10) 0.8720(4) 0.193(5) Uani 1 1 d . . . . .
F21 F 0.0447(5) 0.9443(6) 0.9140(3) 0.130(3) Uani 1 1 d . . . . .
F22 F 0.1400(11) 1.0334(7) 0.8163(6) 0.212(5) Uani 1 1 d . . . . .
F23 F 0.1910(5) 0.8922(5) 0.7574(3) 0.1024(18) Uani 1 1 d . . . . .
F24 F 0.1004(12) 0.8024(7) 0.8550(8) 0.274(8) Uani 1 1 d . . . . .
P2 P 0.11639(19) 0.91936(19) 0.83522(13) 0.0653(6) Uani 1 1 d . . . . .
N7 N -0.002(2) 0.593(2) -0.1251(12) 0.285(9) Uani 1 1 d D U . . .
C43 C -0.049(2) 0.637(2) -0.0732(13) 0.273(10) Uani 1 1 d D U . . .
C44 C -0.0761(15) 0.640(2) 0.0099(13) 0.249(9) Uani 1 1 d D U . . .
H44A H -0.0960 0.5702 0.0416 0.374 Uiso 1 1 d R U . . .
H44B H -0.1432 0.7069 0.0207 0.374 Uiso 1 1 d R U . . .
H44C H -0.0093 0.6464 0.0303 0.374 Uiso 1 1 d DR U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.402(10) . ?
C1 C2 1.403(11) . ?
C1 C7 1.510(10) . ?
C2 C3 1.409(10) . ?
C2 C8 1.494(11) . ?
C3 C4 1.409(10) . ?
C3 C9 1.510(11) . ?
C4 C5 1.408(10) . ?
C4 C10 1.511(10) . ?
C5 C6 1.393(10) . ?
C5 C11 1.507(10) . ?
C6 C12 1.514(10) . ?
C7 N1 1.484(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9629 . ?
C8 H8B 0.9630 . ?
C8 H8C 0.9630 . ?
C9 N3 1.469(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9604 . ?
C10 H10B 0.9603 . ?
C10 H10C 0.9604 . ?
C11 N5 1.478(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9601 . ?
C12 H12C 0.9600 . ?
C13 C14 1.329(12) . ?
C13 N1 1.373(10) . ?
C13 H13 0.9300 . ?
C14 N2 1.378(10) . ?
C14 H14 0.9300 . ?
C15 N1 1.323(9) . ?
C15 N2 1.330(10) . ?
C15 H15 0.9300 . ?
C16 N2 1.479(10) . ?
C16 C17 1.508(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C22 1.367(11) . ?
C17 C18 1.396(12) . ?
C18 C19 1.360(13) . ?
C18 F1 1.367(10) . ?
C19 F2 1.339(10) . ?
C19 C20 1.351(14) . ?
C20 F3 1.330(11) . ?
C20 C21 1.388(14) . ?
C21 F4 1.324(11) . ?
C21 C22 1.367(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.331(13) . ?
C23 N3 1.376(10) . ?
C23 H23 0.9300 . ?
C24 N4 1.363(12) . ?
C24 H24 0.9300 . ?
C25 N4 1.301(10) . ?
C25 N3 1.319(10) . ?
C25 H25 0.9300 . ?
C26 N4 1.460(12) . ?
C26 C27 1.492(17) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.375(14) . ?
C27 C32 1.420(18) . ?
C28 F5 1.339(13) . ?
C28 C29 1.350(15) . ?
C29 F6 1.332(13) . ?
C29 C30 1.338(18) . ?
C30 F7 1.351(15) . ?
C30 C31 1.36(2) . ?
C31 C32 1.33(2) . ?
C31 F8 1.349(17) . ?
C32 H32 0.9300 . ?
C33 C34 1.339(11) . ?
C33 N5 1.368(10) . ?
C33 H33 0.9300 . ?
C34 N6 1.377(10) . ?
C34 H34 0.9300 . ?
C35 N5 1.318(9) . ?
C35 N6 1.331(9) . ?
C35 H35 0.9300 . ?
C36 N6 1.474(9) . ?
C36 C37 1.507(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.357(12) . ?
C37 C42 1.386(12) . ?
C38 F9 1.345(10) . ?
C38 C39 1.380(12) . ?
C39 F10 1.312(11) . ?
C39 C40 1.353(14) . ?
C40 F11 1.362(10) . ?
C40 C41 1.366(14) . ?
F12 C41 1.343(11) . ?
C41 C42 1.407(13) . ?
C42 H42 0.9300 . ?
F13 P1 1.566(7) . ?
F14 P1 1.548(7) . ?
F15 P1 1.586(6) . ?
F16 P1 1.556(6) . ?
F17 P1 1.565(6) . ?
F18 P1 1.579(6) . ?
F19 P2 1.507(7) . ?
F20 P2 1.537(7) . ?
F21 P2 1.576(6) . ?
F22 P2 1.484(7) . ?
F23 P2 1.580(5) . ?
F24 P2 1.478(8) . ?
N7 C43 1.170(9) . ?
C43 C44 1.498(10) . ?
C44 H44A 0.9914 . ?
C44 H44B 0.9914 . ?
C44 H44C 0.9908 . ?

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 121.3(7) . . ?
C6 C1 C7 119.4(7) . . ?
C2 C1 C7 119.3(7) . . ?
C1 C2 C3 118.2(7) . . ?
C1 C2 C8 121.5(7) . . ?
C3 C2 C8 120.4(8) . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 C9 119.6(7) . . ?
C2 C3 C9 119.2(7) . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 C10 119.7(7) . . ?
C3 C4 C10 121.7(7) . . ?
C6 C5 C4 120.9(7) . . ?
C6 C5 C11 118.7(7) . . ?
C4 C5 C11 120.4(7) . . ?
C5 C6 C1 119.4(7) . . ?
C5 C6 C12 121.2(7) . . ?
C1 C6 C12 119.4(7) . . ?
N1 C7 C1 111.9(6) . . ?
N1 C7 H7A 109.2 . . ?
C1 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C2 C8 H8A 109.6 . . ?
C2 C8 H8B 110.0 . . ?
H8A C8 H8B 109.1 . . ?
C2 C8 H8C 109.7 . . ?
H8A C8 H8C 109.2 . . ?
H8B C8 H8C 109.2 . . ?
N3 C9 C3 113.5(7) . . ?
N3 C9 H9A 108.9 . . ?
C3 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C3 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.6 . . ?
H10A C10 H10B 109.4 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.4 . . ?
H10B C10 H10C 109.4 . . ?
N5 C11 C5 112.0(6) . . ?
N5 C11 H11A 109.2 . . ?
C5 C11 H11A 109.2 . . ?
N5 C11 H11B 109.2 . . ?
C5 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C6 C12 H12A 109.0 . . ?
C6 C12 H12B 109.8 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 107.5(8) . . ?
C14 C13 H13 126.3 . . ?
N1 C13 H13 126.3 . . ?
C13 C14 N2 107.4(8) . . ?
C13 C14 H14 126.3 . . ?
N2 C14 H14 126.3 . . ?
N1 C15 N2 108.5(7) . . ?
N1 C15 H15 125.8 . . ?
N2 C15 H15 125.8 . . ?
N2 C16 C17 110.4(7) . . ?
N2 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C22 C17 C18 117.1(8) . . ?
C22 C17 C16 121.4(8) . . ?
C18 C17 C16 121.5(8) . . ?
C19 C18 F1 118.6(9) . . ?
C19 C18 C17 122.5(9) . . ?
F1 C18 C17 118.9(8) . . ?
F2 C19 C20 120.4(10) . . ?
F2 C19 C18 120.6(10) . . ?
C20 C19 C18 119.0(10) . . ?
F3 C20 C19 120.6(10) . . ?
F3 C20 C21 119.0(10) . . ?
C19 C20 C21 120.3(9) . . ?
F4 C21 C22 120.3(10) . . ?
F4 C21 C20 119.8(10) . . ?
C22 C21 C20 119.9(9) . . ?
C17 C22 C21 121.2(9) . . ?
C17 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 N3 107.9(9) . . ?
C24 C23 H23 126.1 . . ?
N3 C23 H23 126.1 . . ?
C23 C24 N4 106.7(9) . . ?
C23 C24 H24 126.7 . . ?
N4 C24 H24 126.7 . . ?
N4 C25 N3 109.9(8) . . ?
N4 C25 H25 125.1 . . ?
N3 C25 H25 125.1 . . ?
N4 C26 C27 108.9(8) . . ?
N4 C26 H26A 109.9 . . ?
C27 C26 H26A 109.9 . . ?
N4 C26 H26B 109.9 . . ?
C27 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C32 113.4(14) . . ?
C28 C27 C26 124.1(13) . . ?
C32 C27 C26 122.3(12) . . ?
F5 C28 C29 117.9(10) . . ?
F5 C28 C27 116.9(13) . . ?
C29 C28 C27 125.2(14) . . ?
F6 C29 C30 119.4(14) . . ?
F6 C29 C28 122.1(12) . . ?
C30 C29 C28 118.5(13) . . ?
C29 C30 F7 119.2(17) . . ?
C29 C30 C31 120.3(16) . . ?
F7 C30 C31 120.5(17) . . ?
C32 C31 F8 121.8(18) . . ?
C32 C31 C30 121.0(16) . . ?
F8 C31 C30 117.2(19) . . ?
C31 C32 C27 121.6(14) . . ?
C31 C32 H32 119.2 . . ?
C27 C32 H32 119.2 . . ?
C34 C33 N5 106.2(7) . . ?
C34 C33 H33 126.9 . . ?
N5 C33 H33 126.9 . . ?
C33 C34 N6 108.2(8) . . ?
C33 C34 H34 125.9 . . ?
N6 C34 H34 125.9 . . ?
N5 C35 N6 108.6(7) . . ?
N5 C35 H35 125.7 . . ?
N6 C35 H35 125.7 . . ?
N6 C36 C37 110.5(6) . . ?
N6 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C42 118.4(8) . . ?
C38 C37 C36 122.1(8) . . ?
C42 C37 C36 119.4(8) . . ?
F9 C38 C37 119.1(8) . . ?
F9 C38 C39 116.8(9) . . ?
C37 C38 C39 124.1(10) . . ?
F10 C39 C40 121.1(10) . . ?
F10 C39 C38 122.1(11) . . ?
C40 C39 C38 116.8(10) . . ?
C39 C40 F11 120.4(11) . . ?
C39 C40 C41 122.2(10) . . ?
F11 C40 C41 117.4(11) . . ?
C15 N1 C13 108.5(8) . . ?
C15 N1 C7 126.8(6) . . ?
C13 N1 C7 124.6(7) . . ?
C15 N2 C14 108.1(8) . . ?
C15 N2 C16 123.7(7) . . ?
C14 N2 C16 128.2(8) . . ?
C25 N3 C23 106.8(8) . . ?
C25 N3 C9 127.9(7) . . ?
C23 N3 C9 125.2(8) . . ?
C25 N4 C24 108.7(8) . . ?
C25 N4 C26 123.8(9) . . ?
C24 N4 C26 127.3(9) . . ?
C35 N5 C33 109.5(7) . . ?
C35 N5 C11 126.0(7) . . ?
C33 N5 C11 124.4(7) . . ?
C35 N6 C34 107.5(7) . . ?
C35 N6 C36 125.6(7) . . ?
C34 N6 C36 126.9(7) . . ?
F12 C41 C40 121.3(10) . . ?
F12 C41 C42 118.7(11) . . ?
C40 C41 C42 119.9(9) . . ?
C37 C42 C41 118.6(9) . . ?
C37 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
F14 P1 F16 91.9(5) . . ?
F14 P1 F17 91.8(5) . . ?
F16 P1 F17 90.8(5) . . ?
F14 P1 F13 178.3(4) . . ?
F16 P1 F13 88.5(5) . . ?
F17 P1 F13 89.9(4) . . ?
F14 P1 F18 88.8(4) . . ?
F16 P1 F18 178.7(4) . . ?
F17 P1 F18 90.3(4) . . ?
F13 P1 F18 90.7(4) . . ?
F14 P1 F15 89.8(4) . . ?
F16 P1 F15 90.1(4) . . ?
F17 P1 F15 178.2(5) . . ?
F13 P1 F15 88.6(4) . . ?
F18 P1 F15 88.8(3) . . ?
F24 P2 F22 176.5(8) . . ?
F24 P2 F19 94.6(8) . . ?
F22 P2 F19 88.8(7) . . ?
F24 P2 F20 86.5(7) . . ?
F22 P2 F20 90.1(7) . . ?
F19 P2 F20 178.9(7) . . ?
F24 P2 F21 89.9(5) . . ?
F22 P2 F21 91.1(5) . . ?
F19 P2 F21 89.3(4) . . ?
F20 P2 F21 91.0(4) . . ?
F24 P2 F23 89.6(5) . . ?
F22 P2 F23 89.3(4) . . ?
F19 P2 F23 92.1(4) . . ?
F20 P2 F23 87.5(3) . . ?
F21 P2 F23 178.5(3) . . ?
N7 C43 C44 154(3) . . ?
C43 C44 H44A 112.6 . . ?
C43 C44 H44B 112.5 . . ?
H44A C44 H44B 106.3 . . ?
C43 C44 H44C 112.2 . . ?
H44A C44 H44C 106.5 . . ?
H44B C44 H44C 106.3 . . ?

_refine_diff_density_max         0.777
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.071



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method acetonitrile
####################################################################### 
# 
# 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_1Br_2_PF6_MeCN
_database_code_depnum_ccdc_archive 'CCDC 1494368'
_audit_update_record             
;
2016-07-18 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            
'1,3,5-tris(3-(2,3,4,5-tetrafluorobenzyl)-imidazolium-1-methyl)-2,4,6-trimethylbenzene bromide bis(hexafluorophosphate) acetonitrilesolvate'

_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 F12 N6, 2(F6 P), C2 H3 N, Br'
_chemical_formula_sum            'C44 H36 Br F24 N7 P2'
_chemical_formula_weight         1260.64

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.226(4)
_cell_length_b                   12.514(2)
_cell_length_c                   18.219(3)
_cell_angle_alpha                75.477(12)
_cell_angle_beta                 78.586(11)
_cell_angle_gamma                71.715(19)
_cell_volume                     2540.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      8
_cell_measurement_theta_max      15

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.380
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_process_details   
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      293(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  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'profiled omega scans'
_diffrn_standards_number         2
_diffrn_standards_interval_time  300
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8948
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.750
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8948
_reflns_number_gt                7877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al.2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Features of the acetonitrile solvent molucules were not clear, probably
 for the presence of a positional disorder that cannot be resolved with the 
 available diffraction data. Atoms belonging to the acetronitrile
 solvent molecule were refined using soft restraints for the molecular
 geometries and for the atom displacement parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+4.4447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     DIRECT
_atom_sites_solution_secondary   DIFMAP
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8948
_refine_ls_number_parameters     707
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.2031
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.34011(5) 0.75952(4) 0.31393(3) 0.0638(2) Uani 1 1 d . . . . .
C1 C 0.5344(4) 0.7579(4) 0.0780(2) 0.0526(11) Uani 1 1 d . . . . .
C2 C 0.5603(4) 0.8408(4) 0.1054(3) 0.0545(11) Uani 1 1 d . . . . .
C3 C 0.4766(4) 0.9476(4) 0.1069(3) 0.0522(11) Uani 1 1 d . . . . .
C4 C 0.3655(4) 0.9669(4) 0.0883(2) 0.0504(10) Uani 1 1 d . . . . .
C5 C 0.3393(4) 0.8801(4) 0.0643(2) 0.0496(10) Uani 1 1 d . . . . .
C6 C 0.4248(4) 0.7776(4) 0.0558(2) 0.0514(10) Uani 1 1 d . . . . .
C7 C 0.6257(5) 0.6451(5) 0.0715(3) 0.0639(13) Uani 1 1 d . . . . .
H7A H 0.6176 0.6201 0.0270 0.077 Uiso 1 1 calc DR U . . .
H7B H 0.7022 0.6569 0.0639 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6730(5) 0.8166(6) 0.1360(4) 0.0824(18) Uani 1 1 d . . . . .
H8A H 0.7097 0.7353 0.1453 0.124 Uiso 1 1 d R U . . .
H8B H 0.6582 0.8435 0.1829 0.124 Uiso 1 1 d R U . . .
H8C H 0.7232 0.8554 0.0992 0.124 Uiso 1 1 d R U . . .
C9 C 0.5099(5) 1.0436(5) 0.1258(3) 0.0614(12) Uani 1 1 d . . . . .
H9A H 0.5915 1.0363 0.1074 0.074 Uiso 1 1 calc R U . . .
H9B H 0.4654 1.1167 0.0989 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2725(5) 1.0788(5) 0.0953(4) 0.0724(15) Uani 1 1 d . . . . .
H10A H 0.2607 1.1249 0.0452 0.109 Uiso 1 1 d R U . . .
H10B H 0.2966 1.1198 0.1243 0.109 Uiso 1 1 d R U . . .
H10C H 0.2011 1.0625 0.1208 0.109 Uiso 1 1 d R U . . .
C11 C 0.2191(4) 0.8984(5) 0.0450(3) 0.0600(12) Uani 1 1 d . . . . .
H11A H 0.1741 0.9773 0.0457 0.072 Uiso 1 1 calc R U . . .
H11B H 0.2255 0.8857 -0.0062 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3995(5) 0.6885(5) 0.0240(3) 0.0705(14) Uani 1 1 d . . . . .
H12A H 0.4078 0.6178 0.0614 0.106 Uiso 1 1 d R U . . .
H12B H 0.4529 0.6746 -0.0214 0.106 Uiso 1 1 d DR U . . .
H12C H 0.3213 0.7156 0.0113 0.106 Uiso 1 1 d R U . . .
C13 C 0.6823(5) 0.4411(5) 0.1478(4) 0.0726(15) Uani 1 1 d . . . . .
H13 H 0.7380 0.4088 0.1108 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6521(5) 0.3867(5) 0.2179(4) 0.0757(16) Uani 1 1 d . . . . .
H14 H 0.6832 0.3096 0.2390 0.091 Uiso 1 1 calc R U . . .
C15 C 0.5473(4) 0.5656(4) 0.2052(3) 0.0574(12) Uani 1 1 d . . . . .
H15 H 0.4938 0.6334 0.2154 0.069 Uiso 1 1 calc R U . . .
C16 C 0.5074(5) 0.4433(5) 0.3320(3) 0.0673(14) Uani 1 1 d . . . . .
H16A H 0.4836 0.3736 0.3407 0.081 Uiso 1 1 calc R U . . .
H16B H 0.4383 0.5063 0.3385 0.081 Uiso 1 1 calc R U . . .
C17 C 0.5860(5) 0.4303(5) 0.3896(3) 0.0640(13) Uani 1 1 d . . . . .
C18 C 0.6558(6) 0.3248(5) 0.4200(3) 0.0710(15) Uani 1 1 d . . . . .
C19 C 0.7325(6) 0.3111(5) 0.4695(3) 0.0754(16) Uani 1 1 d . . . . .
C20 C 0.7405(6) 0.4060(6) 0.4892(3) 0.0800(17) Uani 1 1 d . . . . .
C21 C 0.6709(6) 0.5116(6) 0.4609(4) 0.0813(18) Uani 1 1 d . . . . .
C22 C 0.5947(6) 0.5259(5) 0.4108(3) 0.0734(15) Uani 1 1 d . . . . .
H22 H 0.5494 0.5989 0.3913 0.088 Uiso 1 1 calc R U . . .
C23 C 0.5474(6) 1.0903(6) 0.2439(4) 0.0832(18) Uani 1 1 d . . . . .
H23 H 0.6097 1.1204 0.2221 0.100 Uiso 1 1 calc R U . . .
C24 C 0.4964(7) 1.0839(6) 0.3160(4) 0.093(2) Uani 1 1 d . . . . .
H24 H 0.5165 1.1095 0.3538 0.111 Uiso 1 1 calc R U . . .
C25 C 0.4072(7) 1.0115(5) 0.2574(3) 0.0781(17) Uani 1 1 d . . . . .
H25 H 0.3548 0.9785 0.2473 0.094 Uiso 1 1 calc R U . . .
C26 C 0.3228(10) 1.0167(6) 0.3917(4) 0.122(4) Uani 1 1 d . . . . .
H26A H 0.3562 1.0056 0.4381 0.147 Uiso 1 1 calc R U . . .
H26B H 0.2999 0.9486 0.3934 0.147 Uiso 1 1 calc R U . . .
C27 C 0.2169(9) 1.1208(6) 0.3875(4) 0.100(3) Uani 1 1 d . . . . .
C28 C 0.2201(8) 1.2194(6) 0.4075(4) 0.088(2) Uani 1 1 d . . . . .
C29 C 0.1289(8) 1.3168(7) 0.3998(4) 0.096(2) Uani 1 1 d . . . . .
C30 C 0.0339(10) 1.3184(10) 0.3714(5) 0.116(3) Uani 1 1 d . . . . .
C31 C 0.0290(11) 1.2205(14) 0.3521(6) 0.137(4) Uani 1 1 d . . . . .
C32 C 0.1183(13) 1.1231(11) 0.3596(5) 0.133(4) Uani 1 1 d . . . . .
H32 H 0.1134 1.0579 0.3461 0.160 Uiso 1 1 calc R U . . .
C33 C 0.0777(5) 0.7771(5) 0.0822(3) 0.0649(13) Uani 1 1 d . . . . .
H33 H 0.0547 0.7899 0.0343 0.078 Uiso 1 1 calc DR U . . .
C34 C 0.0395(5) 0.7140(5) 0.1463(3) 0.0659(13) Uani 1 1 d . . . . .
H34 H -0.0151 0.6741 0.1515 0.079 Uiso 1 1 calc R U . . .
C35 C 0.1659(4) 0.7835(4) 0.1736(3) 0.0524(11) Uani 1 1 d . . . . .
H35 H 0.2137 0.8011 0.1999 0.063 Uiso 1 1 calc R U . . .
C36 C 0.0772(5) 0.6645(5) 0.2850(3) 0.0639(13) Uani 1 1 d . . . . .
H36A H 0.1469 0.6508 0.3078 0.077 Uiso 1 1 calc R U . . .
H36B H 0.0630 0.5909 0.2896 0.077 Uiso 1 1 calc R U . . .
C37 C -0.0241(5) 0.7397(4) 0.3274(3) 0.0592(12) Uani 1 1 d . . . . .
C38 C -0.1372(5) 0.7422(5) 0.3253(3) 0.0681(14) Uani 1 1 d . . . . .
C39 C -0.2300(5) 0.8162(6) 0.3596(4) 0.0801(17) Uani 1 1 d . . . . .
C40 C -0.2099(7) 0.8898(6) 0.3960(3) 0.085(2) Uani 1 1 d . . . . .
N1 N 0.6162(3) 0.5544(4) 0.1398(2) 0.0575(10) Uani 1 1 d . . . . .
N2 N 0.5665(4) 0.4655(4) 0.2534(3) 0.0615(10) Uani 1 1 d . . . . .
N3 N 0.4900(4) 1.0439(4) 0.2079(3) 0.0619(11) Uani 1 1 d . . . . .
N4 N 0.4102(6) 1.0335(4) 0.3245(3) 0.0853(17) Uani 1 1 d . . . . .
N5 N 0.1574(3) 0.8198(3) 0.0998(2) 0.0518(9) Uani 1 1 d . . . . .
N6 N 0.0952(3) 0.7181(3) 0.2039(2) 0.0545(9) Uani 1 1 d . . . . .
F1 F 0.6489(4) 0.2292(3) 0.4007(3) 0.1065(14) Uani 1 1 d . . . . .
F2 F 0.8000(4) 0.2059(4) 0.4961(2) 0.1099(14) Uani 1 1 d . . . . .
F3 F 0.8180(4) 0.3948(4) 0.5355(2) 0.1172(16) Uani 1 1 d . . . . .
F4 F 0.6773(6) 0.6038(4) 0.4835(3) 0.134(2) Uani 1 1 d . . . . .
F5 F 0.3144(5) 1.2217(4) 0.4330(3) 0.1111(14) Uani 1 1 d . . . . .
F6 F 0.1334(5) 1.4116(4) 0.4179(3) 0.1272(17) Uani 1 1 d . . . . .
F7 F -0.0542(6) 1.4151(7) 0.3611(4) 0.164(2) Uani 1 1 d . . . . .
F8 F -0.0672(7) 1.2254(9) 0.3249(5) 0.213(4) Uani 1 1 d . . . . .
F9 F -0.1585(3) 0.6718(4) 0.2882(3) 0.0954(11) Uani 1 1 d . . . . .
F10 F -0.3385(3) 0.8173(4) 0.3556(3) 0.1132(15) Uani 1 1 d . . . . .
F11 F -0.3007(4) 0.9652(4) 0.4279(2) 0.1188(17) Uani 1 1 d . . . . .
F12 F -0.0821(5) 0.9616(4) 0.4362(3) 0.1244(17) Uani 1 1 d . . . . .
C41 C -0.0991(7) 0.8884(6) 0.3995(3) 0.0800(17) Uani 1 1 d . . . . .
C42 C -0.0044(6) 0.8137(5) 0.3654(3) 0.0702(15) Uani 1 1 d . . . . .
H42 H 0.0709 0.8133 0.3680 0.084 Uiso 1 1 calc R U . . .
F13 F 0.3519(5) 0.3450(5) 0.2621(3) 0.1281(17) Uani 1 1 d . . . . .
F14 F 0.2695(5) 0.4586(5) 0.1002(3) 0.1311(18) Uani 1 1 d . . . . .
F15 F 0.3206(4) 0.5194(4) 0.1901(3) 0.1105(14) Uani 1 1 d . . . . .
F16 F 0.4415(4) 0.3715(6) 0.1445(4) 0.160(2) Uani 1 1 d . . . . .
F17 F 0.3003(5) 0.2832(4) 0.1742(5) 0.165(3) Uani 1 1 d . . . . .
F18 F 0.1803(3) 0.4331(4) 0.2174(3) 0.1024(13) Uani 1 1 d . . . . .
P1 P 0.31114(13) 0.39994(13) 0.18072(9) 0.0675(4) Uani 1 1 d . . . . .
F19 F 0.0062(4) 0.9728(9) 0.7976(3) 0.208(4) Uani 1 1 d . . . . .
F20 F 0.2280(5) 0.8687(9) 0.8710(3) 0.220(5) Uani 1 1 d . . . . .
F21 F 0.0430(4) 0.9448(4) 0.9134(2) 0.1213(17) Uani 1 1 d . . . . .
F22 F 0.1348(9) 1.0357(6) 0.8145(5) 0.229(5) Uani 1 1 d . . . . .
F23 F 0.1902(3) 0.8942(4) 0.7565(2) 0.0964(12) Uani 1 1 d . . . . .
F24 F 0.1026(11) 0.8038(6) 0.8557(7) 0.297(7) Uani 1 1 d . . . . .
P2 P 0.11568(12) 0.92006(12) 0.83463(8) 0.0609(4) Uani 1 1 d . . . . .
N7 N -0.0073(13) 0.6026(15) -0.1249(8) 0.233(6) Uani 1 1 d D U . . .
C43 C -0.0495(12) 0.6412(13) -0.0698(9) 0.197(6) Uani 1 1 d D U . . .
C44 C -0.0823(9) 0.6453(11) 0.0120(8) 0.186(6) Uani 1 1 d D U . . .
H44A H -0.1050 0.5767 0.0415 0.279 Uiso 1 1 d R U . . .
H44B H -0.1480 0.7121 0.0203 0.279 Uiso 1 1 d R U . . .
H44C H -0.0176 0.6503 0.0338 0.279 Uiso 1 1 d DR U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(7) . ?
C1 C6 1.406(7) . ?
C1 C7 1.516(7) . ?
C2 C3 1.409(7) . ?
C2 C8 1.502(7) . ?
C3 C4 1.398(7) . ?
C3 C9 1.516(7) . ?
C4 C5 1.409(7) . ?
C4 C10 1.518(7) . ?
C5 C6 1.398(7) . ?
C5 C11 1.513(7) . ?
C6 C12 1.513(7) . ?
C7 N1 1.472(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N3 1.468(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N5 1.486(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9628 . ?
C12 H12B 0.9628 . ?
C12 H12C 0.9629 . ?
C13 C14 1.329(9) . ?
C13 N1 1.381(7) . ?
C13 H13 0.9300 . ?
C14 N2 1.375(7) . ?
C14 H14 0.9300 . ?
C15 N2 1.320(7) . ?
C15 N1 1.327(6) . ?
C15 H15 0.9300 . ?
C16 N2 1.472(7) . ?
C16 C17 1.505(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.375(8) . ?
C17 C22 1.386(8) . ?
C18 F1 1.360(7) . ?
C18 C19 1.371(9) . ?
C19 F2 1.343(7) . ?
C19 C20 1.360(9) . ?
C20 F3 1.342(7) . ?
C20 C21 1.366(9) . ?
C21 F4 1.347(7) . ?
C21 C22 1.372(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.332(10) . ?
C23 N3 1.374(7) . ?
C23 H23 0.9300 . ?
C24 N4 1.355(10) . ?
C24 H24 0.9300 . ?
C25 N3 1.310(8) . ?
C25 N4 1.327(7) . ?
C25 H25 0.9300 . ?
C26 N4 1.477(10) . ?
C26 C27 1.520(13) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.385(9) . ?
C27 C32 1.388(15) . ?
C28 F5 1.336(9) . ?
C28 C29 1.369(11) . ?
C29 F6 1.327(8) . ?
C29 C30 1.355(13) . ?
C30 F7 1.344(12) . ?
C30 C31 1.378(15) . ?
C31 F8 1.343(13) . ?
C31 C32 1.355(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.327(8) . ?
C33 N5 1.368(6) . ?
C33 H33 0.9300 . ?
C34 N6 1.378(7) . ?
C34 H34 0.9300 . ?
C35 N5 1.322(6) . ?
C35 N6 1.323(6) . ?
C35 H35 0.9300 . ?
C36 N6 1.464(6) . ?
C36 C37 1.506(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.380(8) . ?
C37 C42 1.388(8) . ?
C38 F9 1.346(7) . ?
C38 C39 1.374(8) . ?
C39 F10 1.339(8) . ?
C39 C40 1.364(10) . ?
C40 F11 1.350(7) . ?
C40 C41 1.363(10) . ?
F12 C41 1.346(8) . ?
C41 C42 1.389(9) . ?
C42 H42 0.9300 . ?
F13 P1 1.576(5) . ?
F14 P1 1.572(5) . ?
F15 P1 1.587(4) . ?
F16 P1 1.564(5) . ?
F17 P1 1.543(4) . ?
F18 P1 1.574(4) . ?
F19 P2 1.504(5) . ?
F20 P2 1.526(5) . ?
F21 P2 1.578(4) . ?
F22 P2 1.482(6) . ?
F23 P2 1.579(4) . ?
F24 P2 1.460(6) . ?
N7 C43 1.178(8) . ?
C43 C44 1.474(9) . ?
C44 H44A 0.9812 . ?
C44 H44B 0.9804 . ?
C44 H44C 0.9778 . ?

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 121.1(4) . . ?
C2 C1 C7 119.8(4) . . ?
C6 C1 C7 119.1(5) . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 C8 121.5(5) . . ?
C3 C2 C8 119.6(5) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 C9 120.1(4) . . ?
C2 C3 C9 119.2(4) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 C10 120.9(5) . . ?
C5 C4 C10 119.8(5) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 C11 119.2(5) . . ?
C4 C5 C11 120.3(4) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C12 120.6(5) . . ?
C1 C6 C12 120.4(5) . . ?
N1 C7 C1 112.4(4) . . ?
N1 C7 H7A 109.1 . . ?
C1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
C1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C2 C8 H8A 109.4 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C3 113.4(4) . . ?
N3 C9 H9A 108.9 . . ?
C3 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C3 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C5 111.9(4) . . ?
N5 C11 H11A 109.2 . . ?
C5 C11 H11A 109.2 . . ?
N5 C11 H11B 109.2 . . ?
C5 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C6 C12 H12A 109.8 . . ?
C6 C12 H12B 109.7 . . ?
H12A C12 H12B 109.2 . . ?
C6 C12 H12C 109.8 . . ?
H12A C12 H12C 109.2 . . ?
H12B C12 H12C 109.2 . . ?
C14 C13 N1 107.8(5) . . ?
C14 C13 H13 126.1 . . ?
N1 C13 H13 126.1 . . ?
C13 C14 N2 107.3(5) . . ?
C13 C14 H14 126.4 . . ?
N2 C14 H14 126.4 . . ?
N2 C15 N1 109.3(4) . . ?
N2 C15 H15 125.3 . . ?
N1 C15 H15 125.3 . . ?
N2 C16 C17 111.1(5) . . ?
N2 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C22 117.6(5) . . ?
C18 C17 C16 121.7(5) . . ?
C22 C17 C16 120.7(5) . . ?
F1 C18 C19 117.9(5) . . ?
F1 C18 C17 119.1(5) . . ?
C19 C18 C17 123.0(6) . . ?
F2 C19 C20 121.2(6) . . ?
F2 C19 C18 120.1(6) . . ?
C20 C19 C18 118.6(5) . . ?
F3 C20 C19 119.6(6) . . ?
F3 C20 C21 120.8(6) . . ?
C19 C20 C21 119.7(6) . . ?
F4 C21 C20 118.6(6) . . ?
F4 C21 C22 119.5(6) . . ?
C20 C21 C22 121.9(6) . . ?
C21 C22 C17 119.3(6) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
C24 C23 N3 106.7(6) . . ?
C24 C23 H23 126.6 . . ?
N3 C23 H23 126.6 . . ?
C23 C24 N4 107.9(6) . . ?
C23 C24 H24 126.0 . . ?
N4 C24 H24 126.0 . . ?
N3 C25 N4 108.8(6) . . ?
N3 C25 H25 125.6 . . ?
N4 C25 H25 125.6 . . ?
N4 C26 C27 110.1(6) . . ?
N4 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
N4 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.2 . . ?
C28 C27 C32 118.3(10) . . ?
C28 C27 C26 119.7(9) . . ?
C32 C27 C26 121.9(8) . . ?
F5 C28 C29 118.7(6) . . ?
F5 C28 C27 120.2(8) . . ?
C29 C28 C27 121.1(9) . . ?
F6 C29 C30 119.2(9) . . ?
F6 C29 C28 120.8(8) . . ?
C30 C29 C28 120.0(9) . . ?
F7 C30 C29 120.3(10) . . ?
F7 C30 C31 120.3(12) . . ?
C29 C30 C31 119.4(11) . . ?
F8 C31 C32 121.1(13) . . ?
F8 C31 C30 117.5(14) . . ?
C32 C31 C30 121.4(11) . . ?
C31 C32 C27 119.8(9) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
C34 C33 N5 107.0(5) . . ?
C34 C33 H33 126.5 . . ?
N5 C33 H33 126.5 . . ?
C33 C34 N6 107.9(5) . . ?
C33 C34 H34 126.1 . . ?
N6 C34 H34 126.1 . . ?
N5 C35 N6 108.8(4) . . ?
N5 C35 H35 125.6 . . ?
N6 C35 H35 125.6 . . ?
N6 C36 C37 111.3(4) . . ?
N6 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
N6 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C42 118.8(5) . . ?
C38 C37 C36 121.5(5) . . ?
C42 C37 C36 119.5(5) . . ?
F9 C38 C39 118.4(6) . . ?
F9 C38 C37 119.9(5) . . ?
C39 C38 C37 121.6(6) . . ?
F10 C39 C40 120.9(6) . . ?
F10 C39 C38 120.0(7) . . ?
C40 C39 C38 119.2(6) . . ?
F11 C40 C41 120.0(7) . . ?
F11 C40 C39 119.5(8) . . ?
C41 C40 C39 120.4(6) . . ?
C15 N1 C13 107.4(5) . . ?
C15 N1 C7 127.4(4) . . ?
C13 N1 C7 125.2(4) . . ?
C15 N2 C14 108.2(5) . . ?
C15 N2 C16 125.6(4) . . ?
C14 N2 C16 126.2(5) . . ?
C25 N3 C23 108.4(5) . . ?
C25 N3 C9 126.0(5) . . ?
C23 N3 C9 125.2(5) . . ?
C25 N4 C24 108.1(6) . . ?
C25 N4 C26 123.3(7) . . ?
C24 N4 C26 128.2(6) . . ?
C35 N5 C33 108.7(4) . . ?
C35 N5 C11 126.2(4) . . ?
C33 N5 C11 125.1(4) . . ?
C35 N6 C34 107.6(4) . . ?
C35 N6 C36 125.3(4) . . ?
C34 N6 C36 127.0(5) . . ?
F12 C41 C40 119.0(7) . . ?
F12 C41 C42 119.9(7) . . ?
C40 C41 C42 121.1(6) . . ?
C37 C42 C41 118.9(6) . . ?
C37 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
F17 P1 F16 92.3(4) . . ?
F17 P1 F14 91.5(4) . . ?
F16 P1 F14 91.6(3) . . ?
F17 P1 F18 89.9(3) . . ?
F16 P1 F18 177.8(3) . . ?
F14 P1 F18 88.3(3) . . ?
F17 P1 F13 90.2(3) . . ?
F16 P1 F13 88.9(3) . . ?
F14 P1 F13 178.2(3) . . ?
F18 P1 F13 91.0(3) . . ?
F17 P1 F15 178.2(4) . . ?
F16 P1 F15 88.8(3) . . ?
F14 P1 F15 89.8(3) . . ?
F18 P1 F15 89.0(2) . . ?
F13 P1 F15 88.4(3) . . ?
F24 P2 F22 177.1(8) . . ?
F24 P2 F19 95.2(7) . . ?
F22 P2 F19 87.7(6) . . ?
F24 P2 F20 86.0(7) . . ?
F22 P2 F20 91.1(6) . . ?
F19 P2 F20 178.6(6) . . ?
F24 P2 F21 89.3(4) . . ?
F22 P2 F21 91.0(4) . . ?
F19 P2 F21 89.2(3) . . ?
F20 P2 F21 91.5(3) . . ?
F24 P2 F23 90.5(4) . . ?
F22 P2 F23 89.1(3) . . ?
F19 P2 F23 91.7(3) . . ?
F20 P2 F23 87.6(3) . . ?
F21 P2 F23 179.1(2) . . ?
N7 C43 C44 158.9(18) . . ?
C43 C44 H44A 111.6 . . ?
C43 C44 H44B 111.8 . . ?
H44A C44 H44B 107.2 . . ?
C43 C44 H44C 110.9 . . ?
H44A C44 H44C 107.7 . . ?
H44B C44 H44C 107.4 . . ?

_refine_diff_density_max         1.122
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.073



# start Validation Reply Form
_vrf_PLAT881_1Br_2_PF6_MeCN      
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents .. Please Check
RESPONSE: Triclinic space group with centrosymmetrically related reflections not collected
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# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
