# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
T.J.Sorensen
;Nano-Science Center & Department of Chemistry, University of Copenhagen
Universitetsparken 5, DK-2100 K\/obenhavn \/O (Denmark)
;
C.B.Hildebrandt
;Nano-Science Center & Department of Chemistry, University of Copenhagen
Universitetsparken 5, DK-2100 K\/obenhavn \/O (Denmark)
;
J.Elm
;Nano-Science Center & Department of Chemistry, University of Copenhagen
Universitetsparken 5, DK-2100 K\/obenhavn \/O (Denmark)
;
J.W.Andreasen
;Ris\/o DTU, Technical University of Denmark
Frederiksborgvej 399, DK-4000 Roskilde (Denmark)
;
A.O.Madsen
;Department of Chemistry, University of Copenhagen
Universitetsparken 5, DK-2100 K\/obenhavn \/O (Denmark)
;
;
F.Westerlund
;
;Department of Physics, University of Gothenburg,
Kemiv\"agen 9, SE-41296 Gothenburg (Sweden)
;
B.W.Laursen
;Nano-Science Center & Department of Chemistry, University of Copenhagen
Universitetsparken 5, DK-2100 K\/obenhavn \/O (Denmark)
;
_publ_contact_author_address     
;Nano-Science Center & Department of Chemistry, University of Copenhagen
Universitetsparken 5, DK-2100 K\/obenhavn \/O (Denmark)
;
_publ_contact_author_email       bwl@nano.ku.dk
_publ_contact_author_name        'Bo W. Laursen'

data_tata
_database_code_depnum_ccdc_archive 'CCDC 803390'

_audit_creation_method           'SHELXL-97 and Encifer'
_chemical_name_common            
;N,N',N''-tris(3-methylpentyl)triazatriangulenium
tetrafluoroborate
;
_chemical_formula_moiety         'C37 H48 N3 +, B F4 -'
_chemical_formula_sum            'C37 H48 B F4 N3'
_chemical_formula_weight         621.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_int_tables_number      148
_chemical_absolute_configuration unk

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
_cell_length_a                   12.570(1)
_cell_length_b                   12.570(1)
_cell_length_c                   35.496(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4857.1(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    122.4(5)
_cell_measurement_reflns_used    510
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red

_diffrn_ambient_temperature      122.4(5)
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1991
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_reflns_number            35280
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0158
_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       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2489
_reflns_number_gt                1739
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect suite'
_computing_cell_refinement       'Nonius Collect postrefinement'
_computing_data_reduction        'Nonius Collect suite'
_computing_structure_solution    Superflip
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2489
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.1003
_refine_ls_wR_factor_ref         0.3734
_refine_ls_wR_factor_gt          0.3425
_refine_ls_goodness_of_fit_ref   1.563
_refine_ls_restrained_S_all      1.563
_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
N N 0.34009(17) 0.44671(15) 0.11800(5) 0.0340(6) Uani 1 1 d . B .
C1 C 0.3333 0.6667 0.11808(9) 0.0237(8) Uani 1 3 d S . .
C2 C 0.22288(17) 0.55271(17) 0.11830(6) 0.0268(6) Uani 1 1 d . . .
C3 C 0.10773(18) 0.54990(19) 0.11887(6) 0.0315(6) Uani 1 1 d . . .
C4 C -0.0009(2) 0.4368(2) 0.12044(7) 0.0433(7) Uani 1 1 d . . .
H4 H -0.0768 0.4328 0.1209 0.052 Uiso 1 1 calc R . .
C5 C 0.0068(2) 0.3300(2) 0.12132(7) 0.0485(8) Uani 1 1 d . . .
H5 H -0.0660 0.2551 0.1229 0.058 Uiso 1 1 calc R . .
C6 C 0.1160(2) 0.3288(2) 0.12004(7) 0.0434(7) Uani 1 1 d . . .
H6 H 0.1161 0.2548 0.1200 0.052 Uiso 1 1 calc R . .
C7 C 0.22702(18) 0.44133(18) 0.11882(6) 0.0315(6) Uani 1 1 d . . .
C8 C 0.3424(3) 0.3299(2) 0.11603(8) 0.0548(8) Uani 1 1 d . . .
H8A H 0.2891 0.2739 0.1353 0.066 Uiso 1 1 calc R A 1
H8B H 0.4252 0.3459 0.1207 0.066 Uiso 1 1 calc R A 1
C9A C 0.2987(6) 0.2699(5) 0.07653(17) 0.0411(15) Uani 0.458(6) 1 d P B 1
H9A1 H 0.2617 0.1814 0.0786 0.049 Uiso 0.458(6) 1 calc PR B 1
H9A2 H 0.2373 0.2879 0.0668 0.049 Uiso 0.458(6) 1 calc PR B 1
C10A C 0.4071(7) 0.3197(5) 0.05000(18) 0.0465(16) Uani 0.458(6) 1 d P B 1
H10A H 0.4517 0.4095 0.0519 0.056 Uiso 0.458(6) 1 calc PR B 1
C11A C 0.4971(7) 0.2735(7) 0.0599(2) 0.067(2) Uani 0.458(6) 1 d P B 1
H11A H 0.5208 0.2909 0.0859 0.100 Uiso 0.458(6) 1 calc PR B 1
H11B H 0.5688 0.3145 0.0442 0.100 Uiso 0.458(6) 1 calc PR B 1
H11C H 0.4576 0.1865 0.0557 0.100 Uiso 0.458(6) 1 calc PR B 1
C9B C 0.3977(8) 0.3151(5) 0.0781(2) 0.074(2) Uani 0.542(6) 1 d P B 2
H9B1 H 0.4664 0.3937 0.0705 0.089 Uiso 0.542(6) 1 calc PR B 2
H9B2 H 0.4272 0.2577 0.0814 0.089 Uiso 0.542(6) 1 calc PR B 2
C10B C 0.2989(12) 0.2682(9) 0.0481(2) 0.100(3) Uani 0.542(6) 1 d P B 2
H10B H 0.2614 0.3203 0.0486 0.120 Uiso 0.542(6) 1 calc PR B 2
C11B C 0.1968(9) 0.1358(8) 0.0547(2) 0.104(3) Uani 0.542(6) 1 d P B 2
H11D H 0.2309 0.0825 0.0544 0.157 Uiso 0.542(6) 1 calc PR B 2
H11E H 0.1361 0.1119 0.0352 0.157 Uiso 0.542(6) 1 calc PR B 2
H11F H 0.1592 0.1300 0.0788 0.157 Uiso 0.542(6) 1 calc PR B 2
C12 C 0.3601(6) 0.2838(5) 0.00854(11) 0.1155(17) Uani 1 1 d . . .
H12A H 0.3092 0.1952 0.0069 0.139 Uiso 1 1 calc R B 1
H12B H 0.3094 0.3193 0.0022 0.139 Uiso 1 1 calc R B 1
C13 C 0.4594(9) 0.3251(9) -0.01852(19) 0.243(6) Uani 1 1 d . B .
H13A H 0.5317 0.3945 -0.0084 0.365 Uiso 1 1 calc R . .
H13B H 0.4362 0.3485 -0.0415 0.365 Uiso 1 1 calc R . .
H13C H 0.4761 0.2598 -0.0236 0.365 Uiso 1 1 calc R . .
B B 0.0000 0.0000 0.16334(17) 0.0462(13) Uani 1 3 d S . .
F1 F 0.12248(18) 0.06520(19) 0.16500(12) 0.0669(9) Uani 0.75 1 d P . .
F2 F 0.0756(8) 0.0438(6) 0.1318(3) 0.107(3) Uani 0.33 1 d P . .
F3 F 0.0780(10) 0.0348(7) 0.1954(3) 0.088(3) Uani 0.25 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N 0.0408(11) 0.0280(10) 0.0385(11) -0.0049(7) -0.0014(7) 0.0212(8)
C1 0.0250(11) 0.0250(11) 0.0211(15) 0.000 0.000 0.0125(5)
C2 0.0266(11) 0.0265(11) 0.0257(12) -0.0035(7) -0.0031(7) 0.0120(8)
C3 0.0258(11) 0.0314(11) 0.0334(12) -0.0028(8) -0.0045(8) 0.0115(9)
C4 0.0231(11) 0.0410(13) 0.0538(15) -0.0059(11) -0.0058(9) 0.0071(10)
C5 0.0349(13) 0.0322(12) 0.0583(16) -0.0062(10) -0.0033(10) 0.0016(10)
C6 0.0418(14) 0.0243(11) 0.0549(15) -0.0062(10) -0.0050(10) 0.0097(10)
C7 0.0315(11) 0.0248(11) 0.0352(12) -0.0039(7) -0.0023(8) 0.0119(9)
C8 0.081(2) 0.0389(14) 0.0588(17) -0.0018(11) 0.0094(13) 0.0406(14)
C9A 0.045(3) 0.029(2) 0.052(4) -0.003(2) -0.004(3) 0.020(2)
C10A 0.068(4) 0.040(3) 0.041(3) -0.004(2) 0.003(3) 0.034(3)
C11A 0.080(5) 0.077(5) 0.065(4) 0.001(3) 0.013(3) 0.056(4)
C9B 0.110(7) 0.045(3) 0.076(5) 0.004(3) 0.040(4) 0.045(4)
C10B 0.159(11) 0.111(7) 0.055(5) -0.004(4) -0.010(5) 0.086(7)
C11B 0.141(7) 0.094(6) 0.098(5) -0.047(4) -0.064(5) 0.073(6)
C12 0.179(5) 0.140(4) 0.055(2) -0.011(2) 0.013(3) 0.100(4)
C13 0.396(17) 0.176(8) 0.098(5) -0.012(4) 0.040(7) 0.099(8)
B 0.0257(13) 0.0257(13) 0.087(4) 0.000 0.000 0.0128(7)
F1 0.0268(11) 0.0359(12) 0.134(3) -0.0080(15) -0.0045(13) 0.0128(9)
F2 0.158(7) 0.070(4) 0.129(6) 0.048(4) 0.095(5) 0.084(5)
F3 0.101(6) 0.047(5) 0.127(8) -0.037(5) -0.070(6) 0.044(5)

_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
N C7 1.389(3) . ?
N C3 1.390(3) 2_665 ?
N C8 1.485(3) . ?
C1 C2 1.4109(19) 3_565 ?
C1 C2 1.4109(19) 2_665 ?
C1 C2 1.4109(19) . ?
C2 C7 1.427(3) . ?
C2 C3 1.430(3) . ?
C3 N 1.390(2) 3_565 ?
C3 C4 1.395(3) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(3) . ?
C6 H6 0.9300 . ?
C8 C9A 1.557(7) . ?
C8 C9B 1.568(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9A C10A 1.511(10) . ?
C9A H9A1 0.9700 . ?
C9A H9A2 0.9700 . ?
C10A C11A 1.549(9) . ?
C10A C12 1.566(8) . ?
C10A H10A 0.9800 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C9B C10B 1.514(14) . ?
C9B H9B1 0.9700 . ?
C9B H9B2 0.9700 . ?
C10B C11B 1.528(14) . ?
C10B C12 1.566(10) . ?
C10B H10B 0.9800 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C12 C13 1.450(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
B F1 1.336(2) 3 ?
B F1 1.336(2) 2 ?
B F1 1.336(2) . ?
B F2 1.392(8) 2 ?
B F2 1.392(8) 3 ?
B F2 1.392(8) . ?
B F3 1.420(9) . ?
B F3 1.420(9) 3 ?
B F3 1.420(9) 2 ?
F1 F3 1.186(12) . ?
F1 F2 1.286(10) . ?
F2 F2 1.431(16) 2 ?
F2 F2 1.431(16) 3 ?
F3 F3 1.473(18) 3 ?
F3 F3 1.473(18) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N C3 121.87(15) . 2_665 ?
C7 N C8 118.58(18) . . ?
C3 N C8 119.55(19) 2_665 . ?
C2 C1 C2 119.997(5) 3_565 2_665 ?
C2 C1 C2 119.996(4) 3_565 . ?
C2 C1 C2 119.997(4) 2_665 . ?
C1 C2 C7 119.74(15) . . ?
C1 C2 C3 119.68(15) . . ?
C7 C2 C3 120.56(17) . . ?
N C3 C4 121.55(19) 3_565 . ?
N C3 C2 119.24(17) 3_565 . ?
C4 C3 C2 119.21(19) . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C6 C5 C4 123.92(19) . . ?
C6 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C5 C6 C7 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
N C7 C6 121.73(18) . . ?
N C7 C2 119.36(16) . . ?
C6 C7 C2 118.90(18) . . ?
N C8 C9A 110.2(3) . . ?
N C8 C9B 112.7(3) . . ?
C9A C8 C9B 40.5(3) . . ?
N C8 H8A 109.6 . . ?
C9A C8 H8A 109.6 . . ?
C9B C8 H8A 135.0 . . ?
N C8 H8B 109.6 . . ?
C9A C8 H8B 109.6 . . ?
C9B C8 H8B 71.2 . . ?
H8A C8 H8B 108.1 . . ?
C10A C9A C8 109.5(5) . . ?
C10A C9A H9A1 109.8 . . ?
C8 C9A H9A1 109.8 . . ?
C10A C9A H9A2 109.8 . . ?
C8 C9A H9A2 109.8 . . ?
H9A1 C9A H9A2 108.2 . . ?
C9A C10A C11A 112.4(5) . . ?
C9A C10A C12 109.5(6) . . ?
C11A C10A C12 110.2(5) . . ?
C9A C10A H10A 108.2 . . ?
C11A C10A H10A 108.2 . . ?
C12 C10A H10A 108.2 . . ?
C10B C9B C8 108.9(7) . . ?
C10B C9B H9B1 109.9 . . ?
C8 C9B H9B1 109.9 . . ?
C10B C9B H9B2 109.9 . . ?
C8 C9B H9B2 109.9 . . ?
H9B1 C9B H9B2 108.3 . . ?
C9B C10B C11B 113.3(6) . . ?
C9B C10B C12 109.0(9) . . ?
C11B C10B C12 111.5(6) . . ?
C9B C10B H10B 107.6 . . ?
C11B C10B H10B 107.6 . . ?
C12 C10B H10B 107.6 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C12 C10A 112.7(6) . . ?
C13 C12 C10B 157.0(7) . . ?
C10A C12 C10B 44.3(4) . . ?
C13 C12 H12A 109.0 . . ?
C10A C12 H12A 109.0 . . ?
C10B C12 H12A 84.9 . . ?
C13 C12 H12B 109.0 . . ?
C10A C12 H12B 109.0 . . ?
C10B C12 H12B 82.6 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
F1 B F1 119.80(5) 3 2 ?
F1 B F1 119.80(5) 3 . ?
F1 B F1 119.81(5) 2 . ?
F1 B F2 107.7(4) 3 2 ?
F1 B F2 56.2(5) 2 2 ?
F1 B F2 111.1(4) . 2 ?
F1 B F2 56.2(5) 3 3 ?
F1 B F2 111.1(4) 2 3 ?
F1 B F2 107.7(4) . 3 ?
F2 B F2 61.9(8) 2 3 ?
F1 B F2 111.1(4) 3 . ?
F1 B F2 107.7(4) 2 . ?
F1 B F2 56.2(5) . . ?
F2 B F2 61.9(8) 2 . ?
F2 B F2 61.9(8) 3 . ?
F1 B F3 102.1(5) 3 . ?
F1 B F3 108.3(5) 2 . ?
F1 B F3 50.9(5) . . ?
F2 B F3 150.2(5) 2 . ?
F2 B F3 140.6(5) 3 . ?
F2 B F3 107.1(7) . . ?
F1 B F3 50.9(5) 3 3 ?
F1 B F3 102.1(5) 2 3 ?
F1 B F3 108.3(5) . 3 ?
F2 B F3 140.6(5) 2 3 ?
F2 B F3 107.1(7) 3 3 ?
F2 B F3 150.2(5) . 3 ?
F3 B F3 62.5(9) . 3 ?
F1 B F3 108.3(5) 3 2 ?
F1 B F3 50.9(5) 2 2 ?
F1 B F3 102.1(5) . 2 ?
F2 B F3 107.1(7) 2 2 ?
F2 B F3 150.2(5) 3 2 ?
F2 B F3 140.6(5) . 2 ?
F3 B F3 62.5(9) . 2 ?
F3 B F3 62.5(9) 3 2 ?
F3 F1 F2 132.3(5) . . ?
F3 F1 B 68.3(5) . . ?
F2 F1 B 64.1(4) . . ?
F1 F2 B 59.7(4) . . ?
F1 F2 F2 111.6(3) . 2 ?
B F2 F2 59.1(4) . 2 ?
F1 F2 F2 108.2(4) . 3 ?
B F2 F2 59.1(4) . 3 ?
F2 F2 F2 60.001(1) 2 3 ?
F1 F3 B 60.9(5) . . ?
F1 F3 F3 113.9(4) . 3 ?
B F3 F3 58.8(5) . 3 ?
F1 F3 F3 107.0(5) . 2 ?
B F3 F3 58.8(5) . 2 ?
F3 F3 F3 59.999(1) 3 2 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.082