#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309378.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4309378
loop_
_publ_author_name
'Andrew J. Mountford'
'Simon J. Lancaster'
'Simon J. Coles'
'Peter N. Horton'
'David L. Hughes'
'Michael B. Hursthouse'
'Mark E. Light'
_publ_section_title
;
Intra- and Intermolecular N-H...F-C Hydrogen-Bonding Interactions in
Amine Adducts of Tris(pentafluorophenyl)borane and -alane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5921
_journal_page_last               5933
_journal_paper_doi               10.1021/ic050663n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C26 H11 Al F15 N'
_chemical_formula_structural     C6F5)3Al-NHMeBz
_chemical_formula_sum            'C26 H11 Al F15 N'
_chemical_formula_weight         649.34
_chemical_name_common            'Compound 2g'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.726(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.3404(8)
_cell_length_b                   12.7062(5)
_cell_length_c                   20.2308(7)
_cell_measurement_reflns_used    11694
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     5096.0(3)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55258
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_correction_T_min  0.9517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Shard
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     777
_refine_ls_number_reflns         11624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                5655
_reflns_number_total             11624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050663nsi20050429_025944_13.cif
_cod_data_source_block           03src0875
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.39289(13) 0.1472(2) 0.26056(14) 0.0292(6) Uani 1 1 d . . .
C2 C 0.37454(14) 0.2216(2) 0.29998(14) 0.0329(7) Uani 1 1 d . . .
C3 C 0.35000(14) 0.1969(2) 0.35188(15) 0.0378(7) Uani 1 1 d . . .
C4 C 0.34171(14) 0.0938(3) 0.36584(15) 0.0413(8) Uani 1 1 d . . .
C5 C 0.35926(14) 0.0162(2) 0.32853(15) 0.0381(7) Uani 1 1 d . . .
C6 C 0.38445(13) 0.0452(2) 0.27828(14) 0.0322(7) Uani 1 1 d . . .
C7 C 0.53544(13) 0.1717(2) 0.24285(14) 0.0276(6) Uani 1 1 d . . .
C8 C 0.56429(14) 0.2467(2) 0.29435(14) 0.0296(6) Uani 1 1 d . . .
C9 C 0.63103(14) 0.2512(2) 0.33661(14) 0.0331(7) Uani 1 1 d . . .
C10 C 0.67392(14) 0.1785(2) 0.32705(15) 0.0354(7) Uani 1 1 d . . .
C11 C 0.64878(14) 0.1002(2) 0.27706(16) 0.0355(7) Uani 1 1 d . . .
C12 C 0.58093(14) 0.0984(2) 0.23717(14) 0.0312(7) Uani 1 1 d . . .
C13 C 0.40550(13) 0.3139(2) 0.13684(13) 0.0287(6) Uani 1 1 d . . .
C14 C 0.34030(14) 0.3502(2) 0.11803(14) 0.0326(7) Uani 1 1 d . . .
C15 C 0.31702(15) 0.4423(2) 0.08142(15) 0.0388(7) Uani 1 1 d . . .
C16 C 0.36059(17) 0.5043(2) 0.06304(15) 0.0403(8) Uani 1 1 d . . .
C17 C 0.42580(16) 0.4721(2) 0.07991(15) 0.0380(7) Uani 1 1 d . . .
C18 C 0.44624(14) 0.3788(2) 0.11532(14) 0.0331(7) Uani 1 1 d . . .
C19 C 0.33113(13) 0.0644(2) 0.08691(15) 0.0348(7) Uani 1 1 d . . .
H19A H 0.3127 0.1306 0.0626 0.052 Uiso 1 1 calc R . .
H19B H 0.3142 0.0523 0.1252 0.052 Uiso 1 1 calc R . .
H19C H 0.3172 0.0062 0.0528 0.052 Uiso 1 1 calc R . .
C20 C 0.43335(14) 0.0810(2) 0.05851(14) 0.0320(7) Uani 1 1 d . . .
H20A H 0.4105 0.1404 0.0272 0.038 Uiso 1 1 calc R . .
H20B H 0.4823 0.0966 0.0791 0.038 Uiso 1 1 calc R . .
C21 C 0.42199(15) -0.0180(2) 0.01521(15) 0.0359(7) Uani 1 1 d . . .
C22 C 0.36923(17) -0.0256(3) -0.05015(17) 0.0530(9) Uani 1 1 d . . .
H22 H 0.3416 0.0339 -0.0696 0.064 Uiso 1 1 calc R . .
C23 C 0.3568(2) -0.1195(4) -0.0870(2) 0.0738(12) Uani 1 1 d . . .
H23 H 0.3202 -0.1248 -0.1315 0.089 Uiso 1 1 calc R . .
C24 C 0.3971(3) -0.2053(3) -0.0595(3) 0.0805(14) Uani 1 1 d . . .
H24 H 0.3883 -0.2698 -0.0850 0.097 Uiso 1 1 calc R . .
C25 C 0.4503(2) -0.1982(3) 0.0049(2) 0.0636(11) Uani 1 1 d . . .
H25 H 0.4782 -0.2577 0.0236 0.076 Uiso 1 1 calc R . .
C26 C 0.46288(17) -0.1045(2) 0.04208(17) 0.0453(8) Uani 1 1 d . . .
H26 H 0.4998 -0.0994 0.0863 0.054 Uiso 1 1 calc R . .
N1 N 0.40662(10) 0.07080(16) 0.11776(11) 0.0275(5) Uani 1 1 d . . .
H1 H 0.4223 0.0070 0.1404 0.033 Uiso 1 1 calc R . .
F2 F 0.38064(8) 0.32467(12) 0.28813(9) 0.0451(4) Uani 1 1 d . . .
F3 F 0.33446(9) 0.27289(15) 0.38961(9) 0.0584(5) Uani 1 1 d . . .
F4 F 0.31788(9) 0.06718(15) 0.41640(9) 0.0574(5) Uani 1 1 d . . .
F5 F 0.35039(8) -0.08561(13) 0.34134(10) 0.0534(5) Uani 1 1 d . . .
F6 F 0.40223(8) -0.03451(12) 0.24347(8) 0.0429(4) Uani 1 1 d . . .
F8 F 0.52316(7) 0.32265(12) 0.30385(8) 0.0381(4) Uani 1 1 d . . .
F9 F 0.65499(8) 0.32635(12) 0.38664(8) 0.0431(4) Uani 1 1 d . . .
F10 F 0.73957(8) 0.18099(13) 0.36737(9) 0.0487(4) Uani 1 1 d . . .
F11 F 0.69094(8) 0.02776(12) 0.26842(9) 0.0494(4) Uani 1 1 d . . .
F12 F 0.55814(8) 0.01809(12) 0.19041(9) 0.0442(4) Uani 1 1 d . . .
F14 F 0.29521(7) 0.29340(12) 0.13630(8) 0.0407(4) Uani 1 1 d . . .
F15 F 0.25264(9) 0.47267(14) 0.06439(9) 0.0556(5) Uani 1 1 d . . .
F16 F 0.33925(10) 0.59452(13) 0.02779(9) 0.0584(5) Uani 1 1 d . . .
F17 F 0.46858(9) 0.53118(13) 0.06091(9) 0.0563(5) Uani 1 1 d . . .
F18 F 0.51089(8) 0.34921(12) 0.12893(9) 0.0431(4) Uani 1 1 d . . .
Al1 Al 0.43636(4) 0.18093(6) 0.19100(4) 0.02723(19) Uani 1 1 d . . .
C31 C 0.13771(13) 0.0494(2) 0.23430(14) 0.0318(7) Uani 1 1 d . . .
C32 C 0.17659(14) 0.0200(2) 0.19627(14) 0.0335(7) Uani 1 1 d . . .
C33 C 0.21090(14) -0.0737(2) 0.20517(15) 0.0360(7) Uani 1 1 d . . .
C34 C 0.20701(15) -0.1438(2) 0.25502(16) 0.0394(7) Uani 1 1 d . . .
C35 C 0.16930(14) -0.1191(2) 0.29508(15) 0.0377(7) Uani 1 1 d . . .
C36 C 0.13641(14) -0.0243(2) 0.28381(15) 0.0352(7) Uani 1 1 d . . .
C37 C 0.08926(14) 0.2491(2) 0.31017(14) 0.0323(7) Uani 1 1 d . . .
C38 C 0.14649(15) 0.2401(2) 0.37068(16) 0.0389(7) Uani 1 1 d . . .
C39 C 0.15184(18) 0.2795(3) 0.43557(16) 0.0485(9) Uani 1 1 d . . .
C40 C 0.0985(2) 0.3308(2) 0.44196(16) 0.0484(9) Uani 1 1 d . . .
C41 C 0.04045(17) 0.3434(2) 0.38449(17) 0.0433(8) Uani 1 1 d . . .
C42 C 0.03740(15) 0.3038(2) 0.32011(15) 0.0345(7) Uani 1 1 d . . .
C43 C -0.01430(14) 0.1399(2) 0.15935(15) 0.0334(7) Uani 1 1 d . . .
C44 C -0.05919(15) 0.1017(2) 0.18844(16) 0.0378(7) Uani 1 1 d . . .
C45 C -0.12379(16) 0.0708(2) 0.14888(19) 0.0464(8) Uani 1 1 d . . .
C46 C -0.14595(16) 0.0758(2) 0.07660(19) 0.0509(9) Uani 1 1 d . . .
C47 C -0.10449(17) 0.1120(2) 0.04431(17) 0.0492(8) Uani 1 1 d . . .
C48 C -0.04043(15) 0.1425(2) 0.08609(16) 0.0398(7) Uani 1 1 d . . .
C49 C 0.18397(14) 0.3168(2) 0.20907(16) 0.0406(7) Uani 1 1 d . . .
H49A H 0.1982 0.3662 0.1802 0.061 Uiso 1 1 calc R . .
H49B H 0.2137 0.2552 0.2204 0.061 Uiso 1 1 calc R . .
H49C H 0.1865 0.3513 0.2533 0.061 Uiso 1 1 calc R . .
C50 C 0.06687(14) 0.3771(2) 0.14601(15) 0.0344(7) Uani 1 1 d . . .
H50A H 0.0195 0.3528 0.1250 0.041 Uiso 1 1 calc R . .
H50B H 0.0718 0.4194 0.1887 0.041 Uiso 1 1 calc R . .
C51 C 0.08156(14) 0.4459(2) 0.09299(15) 0.0344(7) Uani 1 1 d . . .
C52 C 0.10505(14) 0.5472(2) 0.10950(17) 0.0428(8) Uani 1 1 d . . .
H52 H 0.1136 0.5743 0.1558 0.051 Uiso 1 1 calc R . .
C53 C 0.11632(14) 0.6102(3) 0.0588(2) 0.0513(9) Uani 1 1 d . . .
H53 H 0.1317 0.6805 0.0702 0.062 Uiso 1 1 calc R . .
C54 C 0.10513(15) 0.5704(3) -0.00788(19) 0.0511(9) Uani 1 1 d . . .
H54 H 0.1136 0.6130 -0.0422 0.061 Uiso 1 1 calc R . .
C55 C 0.08191(16) 0.4698(3) -0.02495(18) 0.0493(8) Uani 1 1 d . . .
H55 H 0.0745 0.4425 -0.0709 0.059 Uiso 1 1 calc R . .
C56 C 0.06922(14) 0.4082(2) 0.02479(16) 0.0402(7) Uani 1 1 d . . .
H56 H 0.0518 0.3391 0.0123 0.048 Uiso 1 1 calc R . .
N31 N 0.11263(11) 0.28243(17) 0.16824(12) 0.0317(5) Uani 1 1 d . . .
H31 H 0.1123 0.2504 0.1268 0.038 Uiso 1 1 calc R . .
F32 F 0.18258(8) 0.08635(12) 0.14616(8) 0.0438(4) Uani 1 1 d . . .
F33 F 0.24906(8) -0.09654(13) 0.16718(9) 0.0501(5) Uani 1 1 d . . .
F34 F 0.23942(9) -0.23628(13) 0.26446(10) 0.0541(5) Uani 1 1 d . . .
F35 F 0.16507(9) -0.18740(13) 0.34382(9) 0.0538(5) Uani 1 1 d . . .
F36 F 0.09862(8) -0.00367(13) 0.32334(9) 0.0471(4) Uani 1 1 d . . .
F38 F 0.20053(8) 0.18894(14) 0.36682(9) 0.0564(5) Uani 1 1 d . . .
F39 F 0.20925(10) 0.26664(16) 0.49311(9) 0.0727(6) Uani 1 1 d . . .
F40 F 0.10384(11) 0.37031(15) 0.50569(9) 0.0713(6) Uani 1 1 d . . .
F41 F -0.01235(10) 0.39457(15) 0.39046(10) 0.0637(5) Uani 1 1 d . . .
F42 F -0.02056(8) 0.31962(13) 0.26373(9) 0.0479(4) Uani 1 1 d . . .
F44 F -0.03923(8) 0.09406(13) 0.26000(9) 0.0490(4) Uani 1 1 d . . .
F45 F -0.16474(9) 0.03380(15) 0.18075(11) 0.0664(6) Uani 1 1 d . . .
F46 F -0.20862(9) 0.04379(16) 0.03702(12) 0.0794(7) Uani 1 1 d . . .
F47 F -0.12559(10) 0.11626(15) -0.02719(9) 0.0709(6) Uani 1 1 d . . .
F48 F 0.00033(9) 0.17595(14) 0.05193(8) 0.0532(5) Uani 1 1 d . . .
Al31 Al 0.08040(4) 0.17730(6) 0.21971(4) 0.0304(2) Uani 1 1 d . . .
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'
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 113.7(2) . . ?
C6 C1 Al1 121.8(2) . . ?
C2 C1 Al1 124.3(2) . . ?
F2 C2 C3 116.6(2) . . ?
F2 C2 C1 119.7(2) . . ?
C3 C2 C1 123.7(3) . . ?
F3 C3 C4 119.5(3) . . ?
F3 C3 C2 120.9(3) . . ?
C4 C3 C2 119.5(3) . . ?
F4 C4 C3 120.9(3) . . ?
F4 C4 C5 119.6(3) . . ?
C3 C4 C5 119.5(3) . . ?
F5 C5 C6 121.7(3) . . ?
F5 C5 C4 119.8(3) . . ?
C6 C5 C4 118.5(3) . . ?
C5 C6 F6 116.4(2) . . ?
C5 C6 C1 125.1(3) . . ?
F6 C6 C1 118.5(2) . . ?
C8 C7 C12 113.5(2) . . ?
C8 C7 Al1 116.69(19) . . ?
C12 C7 Al1 129.8(2) . . ?
C9 C8 F8 117.3(2) . . ?
C9 C8 C7 125.0(2) . . ?
F8 C8 C7 117.7(2) . . ?
F9 C9 C10 119.9(2) . . ?
F9 C9 C8 121.2(2) . . ?
C10 C9 C8 118.9(3) . . ?
F10 C10 C9 120.3(3) . . ?
F10 C10 C11 120.1(3) . . ?
C9 C10 C11 119.6(3) . . ?
F11 C11 C12 121.6(3) . . ?
F11 C11 C10 119.5(3) . . ?
C12 C11 C10 118.9(3) . . ?
F12 C12 C11 116.9(2) . . ?
F12 C12 C7 119.0(2) . . ?
C11 C12 C7 124.1(3) . . ?
C14 C13 C18 113.7(2) . . ?
C14 C13 Al1 122.0(2) . . ?
C18 C13 Al1 124.2(2) . . ?
F14 C14 C15 116.6(2) . . ?
F14 C14 C13 119.4(2) . . ?
C15 C14 C13 124.0(3) . . ?
F15 C15 C16 119.8(3) . . ?
F15 C15 C14 120.9(3) . . ?
C16 C15 C14 119.3(3) . . ?
F16 C16 C17 120.2(3) . . ?
F16 C16 C15 120.4(3) . . ?
C17 C16 C15 119.4(3) . . ?
F17 C17 C16 119.9(3) . . ?
F17 C17 C18 121.0(3) . . ?
C16 C17 C18 119.1(3) . . ?
F18 C18 C17 116.7(2) . . ?
F18 C18 C13 118.9(2) . . ?
C17 C18 C13 124.4(3) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N1 111.4(2) . . ?
C21 C20 H20A 109.4 . . ?
N1 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
N1 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C26 C21 C22 119.4(3) . . ?
C26 C21 C20 119.6(3) . . ?
C22 C21 C20 120.9(3) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C19 N1 C20 109.72(19) . . ?
C19 N1 Al1 110.47(16) . . ?
C20 N1 Al1 115.18(15) . . ?
C19 N1 H1 107.0 . . ?
C20 N1 H1 107.0 . . ?
Al1 N1 H1 107.0 . . ?
N1 Al1 C7 109.88(10) . . ?
N1 Al1 C13 103.94(10) . . ?
C7 Al1 C13 114.31(11) . . ?
N1 Al1 C1 105.88(10) . . ?
C7 Al1 C1 107.26(11) . . ?
C13 Al1 C1 115.16(11) . . ?
C32 C31 C36 113.6(3) . . ?
C32 C31 Al31 127.2(2) . . ?
C36 C31 Al31 119.1(2) . . ?
F32 C32 C33 116.2(2) . . ?
F32 C32 C31 119.4(2) . . ?
C33 C32 C31 124.4(3) . . ?
F33 C33 C34 119.7(3) . . ?
F33 C33 C32 121.3(3) . . ?
C34 C33 C32 119.0(3) . . ?
F34 C34 C33 120.4(3) . . ?
F34 C34 C35 120.0(3) . . ?
C33 C34 C35 119.6(3) . . ?
F35 C35 C36 121.4(3) . . ?
F35 C35 C34 119.9(3) . . ?
C36 C35 C34 118.6(3) . . ?
F36 C36 C35 116.9(2) . . ?
F36 C36 C31 118.3(2) . . ?
C35 C36 C31 124.8(3) . . ?
C38 C37 C42 114.0(3) . . ?
C38 C37 Al31 122.0(2) . . ?
C42 C37 Al31 123.7(2) . . ?
F38 C38 C39 117.5(3) . . ?
F38 C38 C37 118.9(3) . . ?
C39 C38 C37 123.6(3) . . ?
F39 C39 C40 120.0(3) . . ?
F39 C39 C38 120.6(3) . . ?
C40 C39 C38 119.4(3) . . ?
F40 C40 C39 119.5(3) . . ?
F40 C40 C41 120.1(3) . . ?
C39 C40 C41 120.4(3) . . ?
F41 C41 C40 120.6(3) . . ?
F41 C41 C42 121.0(3) . . ?
C40 C41 C42 118.4(3) . . ?
F42 C42 C41 116.9(3) . . ?
F42 C42 C37 118.9(2) . . ?
C41 C42 C37 124.2(3) . . ?
C48 C43 C44 113.4(3) . . ?
C48 C43 Al31 124.6(2) . . ?
C44 C43 Al31 121.8(2) . . ?
F44 C44 C45 117.0(3) . . ?
F44 C44 C43 119.1(3) . . ?
C45 C44 C43 123.8(3) . . ?
F45 C45 C46 120.1(3) . . ?
F45 C45 C44 120.7(3) . . ?
C46 C45 C44 119.2(3) . . ?
F46 C46 C47 119.8(3) . . ?
F46 C46 C45 120.0(3) . . ?
C47 C46 C45 120.2(3) . . ?
F47 C47 C46 120.7(3) . . ?
F47 C47 C48 120.8(3) . . ?
C46 C47 C48 118.5(3) . . ?
F48 C48 C47 117.0(3) . . ?
F48 C48 C43 118.2(3) . . ?
C47 C48 C43 124.8(3) . . ?
N31 C49 H49A 109.5 . . ?
N31 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N31 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 N31 113.2(2) . . ?
C51 C50 H50A 108.9 . . ?
N31 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
N31 C50 H50B 108.9 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 C56 118.8(3) . . ?
C52 C51 C50 121.6(3) . . ?
C56 C51 C50 119.6(3) . . ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 119.8(3) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.8(3) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C51 120.8(3) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C49 N31 C50 110.1(2) . . ?
C49 N31 Al31 112.81(16) . . ?
C50 N31 Al31 112.60(16) . . ?
C49 N31 H31 107.0 . . ?
C50 N31 H31 107.0 . . ?
Al31 N31 H31 107.0 . . ?
N31 Al31 C31 108.48(11) . . ?
N31 Al31 C37 104.04(11) . . ?
C31 Al31 C37 113.22(12) . . ?
N31 Al31 C43 108.15(11) . . ?
C31 Al31 C43 108.91(11) . . ?
C37 Al31 C43 113.73(12) . . ?
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 1.374(4) . ?
C1 C2 1.384(4) . ?
C1 Al1 1.998(3) . ?
C2 F2 1.346(3) . ?
C2 C3 1.372(4) . ?
C3 F3 1.346(3) . ?
C3 C4 1.366(4) . ?
C4 F4 1.343(3) . ?
C4 C5 1.376(4) . ?
C5 F5 1.346(3) . ?
C5 C6 1.365(4) . ?
C6 F6 1.365(3) . ?
C7 C8 1.378(4) . ?
C7 C12 1.381(4) . ?
C7 Al1 1.986(3) . ?
C8 C9 1.364(4) . ?
C8 F8 1.365(3) . ?
C9 F9 1.347(3) . ?
C9 C10 1.363(4) . ?
C10 F10 1.335(3) . ?
C10 C11 1.378(4) . ?
C11 F11 1.343(3) . ?
C11 C12 1.372(4) . ?
C12 F12 1.353(3) . ?
C13 C14 1.379(4) . ?
C13 C18 1.380(4) . ?
C13 Al1 1.989(3) . ?
C14 F14 1.359(3) . ?
C14 C15 1.375(4) . ?
C15 F15 1.343(3) . ?
C15 C16 1.371(4) . ?
C16 F16 1.338(3) . ?
C16 C17 1.367(4) . ?
C17 F17 1.343(3) . ?
C17 C18 1.371(4) . ?
C18 F18 1.356(3) . ?
C19 N1 1.499(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.501(4) . ?
C20 N1 1.512(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.383(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N1 Al1 1.965(2) . ?
N1 H1 0.9300 . ?
C31 C32 1.376(4) . ?
C31 C36 1.379(4) . ?
C31 Al31 1.989(3) . ?
C32 F32 1.361(3) . ?
C32 C33 1.374(4) . ?
C33 F33 1.342(3) . ?
C33 C34 1.370(4) . ?
C34 F34 1.341(3) . ?
C34 C35 1.373(4) . ?
C35 F35 1.342(3) . ?
C35 C36 1.370(4) . ?
C36 F36 1.355(3) . ?
C37 C38 1.377(4) . ?
C37 C42 1.383(4) . ?
C37 Al31 1.990(3) . ?
C38 F38 1.351(3) . ?
C38 C39 1.370(4) . ?
C39 F39 1.352(3) . ?
C39 C40 1.358(5) . ?
C40 F40 1.349(3) . ?
C40 C41 1.359(4) . ?
C41 F41 1.345(3) . ?
C41 C42 1.375(4) . ?
C42 F42 1.352(3) . ?
C43 C48 1.377(4) . ?
C43 C44 1.385(4) . ?
C43 Al31 1.994(3) . ?
C44 F44 1.353(3) . ?
C44 C45 1.371(4) . ?
C45 F45 1.348(3) . ?
C45 C46 1.362(5) . ?
C46 F46 1.343(3) . ?
C46 C47 1.360(5) . ?
C47 F47 1.348(4) . ?
C47 C48 1.370(4) . ?
C48 F48 1.364(3) . ?
C49 N31 1.503(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.504(4) . ?
C50 N31 1.509(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.377(4) . ?
C51 C56 1.391(4) . ?
C52 C53 1.389(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.368(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N31 Al31 1.968(2) . ?
N31 H31 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 F6 0.93 2.34 2.906(2) 119.0 .
N31 H31 F32 0.93 2.51 3.021(3) 114.7 .
N31 H31 F48 0.93 2.49 2.989(3) 113.6 .
