#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:27:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233997 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/46/7124607.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_7124607
loop_
_publ_author_name
'Cao, Levy L.'
'Daley, Erika'
'Johnstone, Timothy C.'
'Stephan, Douglas W.'
_publ_section_title
;
 Cationic aluminum hydride complexes: reactions of carbene-alane adducts
 with trityl-borate.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5305
_journal_page_last               5307
_journal_paper_doi               10.1039/c6cc01585a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C51 H38 Al B F20 N2'
_chemical_formula_weight         1096.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-02-15 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.299(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3392(7)
_cell_length_b                   22.0014(11)
_cell_length_c                   16.1601(9)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      51.265
_cell_measurement_theta_min      4.547
_cell_volume                     4867.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39829
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.0933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                5452
_reflns_number_total             10354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc01585a2.cif
_cod_data_source_block           ed004_0m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7124607
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'
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
F5 F 0.56864(10) 0.18807(6) 0.64746(9) 0.0335(4) Uani 1 1 d .
C27 C 0.1413(3) -0.17322(14) 1.2558(3) 0.0764(12) Uani 1 1 d .
H27A H 0.1306 -0.1623 1.1949 0.115 Uiso 1 1 calc R
H27B H 0.1126 -0.2132 1.2592 0.115 Uiso 1 1 calc R
H27C H 0.2116 -0.1745 1.2857 0.115 Uiso 1 1 calc R
C25 C 0.0938(2) -0.12654(11) 1.29822(18) 0.0361(7) Uani 1 1 d .
H25A H 0.0220 -0.1269 1.2677 0.043 Uiso 1 1 calc R
C17 C 0.13175(18) -0.06286(11) 1.29056(17) 0.0296(6) Uani 1 1 d .
C16 C 0.07302(17) -0.01487(11) 1.24826(15) 0.0241(6) Uani 1 1 d .
N1 N -0.02988(13) -0.02797(8) 1.20505(13) 0.0221(5) Uani 1 1 d .
C1 C -0.06303(17) -0.04955(10) 1.12300(16) 0.0223(6) Uani 1 1 d .
C11 C -0.3744(2) 0.03568(13) 1.0035(2) 0.0529(9) Uani 1 1 d .
H11A H -0.3722 0.0150 1.0578 0.079 Uiso 1 1 calc R
H11B H -0.4345 0.0244 0.9585 0.079 Uiso 1 1 calc R
H11C H -0.3732 0.0798 1.0125 0.079 Uiso 1 1 calc R
C10 C -0.28560(19) 0.01673(12) 0.97505(18) 0.0351(7) Uani 1 1 d .
H10A H -0.2253 0.0298 1.0210 0.042 Uiso 1 1 calc R
C9 C -0.28299(18) -0.05216(11) 0.96757(17) 0.0284(6) Uani 1 1 d .
C4 C -0.22316(17) -0.08927(11) 1.03146(16) 0.0250(6) Uani 1 1 d .
N2 N -0.15891(14) -0.06118(8) 1.11000(13) 0.0232(5) Uani 1 1 d .
C21 C 0.10670(17) 0.04478(11) 1.24659(16) 0.0261(6) Uani 1 1 d .
C22 C 0.04134(18) 0.09765(11) 1.20651(17) 0.0283(6) Uani 1 1 d .
H22A H -0.0179 0.0810 1.1626 0.034 Uiso 1 1 calc R
C23 C 0.0079(2) 0.13084(13) 1.27583(19) 0.0431(8) Uani 1 1 d .
H23A H -0.0244 0.1020 1.3045 0.065 Uiso 1 1 calc R
H23B H -0.0380 0.1632 1.2486 0.065 Uiso 1 1 calc R
H23C H 0.0647 0.1486 1.3187 0.065 Uiso 1 1 calc R
C24 C 0.09123(19) 0.14202(12) 1.16021(18) 0.0364(7) Uani 1 1 d .
H24A H 0.1118 0.1202 1.1157 0.055 Uiso 1 1 calc R
H24B H 0.1485 0.1599 1.2023 0.055 Uiso 1 1 calc R
H24C H 0.0453 0.1743 1.1330 0.055 Uiso 1 1 calc R
C20 C 0.20561(19) 0.05434(12) 1.28871(18) 0.0361(7) Uani 1 1 d .
H20A H 0.2319 0.0940 1.2892 0.043 Uiso 1 1 calc R
C19 C 0.2661(2) 0.00803(13) 1.32941(19) 0.0435(8) Uani 1 1 d .
H19A H 0.3333 0.0160 1.3569 0.052 Uiso 1 1 calc R
C18 C 0.23003(19) -0.04981(12) 1.33073(18) 0.0373(7) Uani 1 1 d .
H18A H 0.2727 -0.0813 1.3595 0.045 Uiso 1 1 calc R
C26 C 0.1085(3) -0.14274(14) 1.3931(2) 0.0643(10) Uani 1 1 d .
H26A H 0.0762 -0.1123 1.4193 0.096 Uiso 1 1 calc R
H26B H 0.1785 -0.1435 1.4241 0.096 Uiso 1 1 calc R
H26C H 0.0801 -0.1828 1.3966 0.096 Uiso 1 1 calc R
C2 C -0.10370(18) -0.02614(11) 1.24232(17) 0.0280(6) Uani 1 1 d .
H2A H -0.0988 -0.0130 1.2995 0.034 Uiso 1 1 calc R
C3 C -0.18560(19) -0.04672(11) 1.18227(17) 0.0286(6) Uani 1 1 d .
H3A H -0.2489 -0.0504 1.1891 0.034 Uiso 1 1 calc R
C5 C -0.22334(18) -0.15295(11) 1.02652(17) 0.0291(6) Uani 1 1 d .
C6 C -0.2870(2) -0.17842(13) 0.95183(18) 0.0373(7) Uani 1 1 d .
H6A H -0.2887 -0.2213 0.9450 0.045 Uiso 1 1 calc R
C7 C -0.3472(2) -0.14319(13) 0.88808(18) 0.0390(7) Uani 1 1 d .
H7A H -0.3904 -0.1620 0.8384 0.047 Uiso 1 1 calc R
C8 C -0.3456(2) -0.08053(13) 0.89539(18) 0.0364(7) Uani 1 1 d .
H8A H -0.3877 -0.0567 0.8507 0.044 Uiso 1 1 calc R
C12 C -0.2876(2) 0.04913(13) 0.89095(19) 0.0459(8) Uani 1 1 d .
H12A H -0.2304 0.0371 0.8736 0.069 Uiso 1 1 calc R
H12B H -0.2866 0.0932 0.9000 0.069 Uiso 1 1 calc R
H12C H -0.3472 0.0379 0.8453 0.069 Uiso 1 1 calc R
C13 C -0.1600(2) -0.19416(12) 1.09541(18) 0.0398(8) Uani 1 1 d .
H13A H -0.1297 -0.1689 1.1480 0.048 Uiso 1 1 calc R
C14 C -0.2182(2) -0.24497(14) 1.1216(2) 0.0536(9) Uani 1 1 d .
H14A H -0.2706 -0.2272 1.1413 0.080 Uiso 1 1 calc R
H14B H -0.1748 -0.2689 1.1686 0.080 Uiso 1 1 calc R
H14C H -0.2466 -0.2714 1.0716 0.080 Uiso 1 1 calc R
C15 C -0.0774(2) -0.22157(14) 1.0656(2) 0.0660(11) Uani 1 1 d .
H15A H -0.0396 -0.1889 1.0496 0.099 Uiso 1 1 calc R
H15B H -0.1050 -0.2478 1.0153 0.099 Uiso 1 1 calc R
H15C H -0.0345 -0.2456 1.1128 0.099 Uiso 1 1 calc R
F3 F 0.63353(12) 0.22125(9) 0.94337(10) 0.0623(5) Uani 1 1 d .
C58 C 0.5731(2) 0.19982(13) 0.86864(17) 0.0377(7) Uani 1 1 d .
C57 C 0.4852(2) 0.17448(13) 0.86665(17) 0.0343(7) Uani 1 1 d .
C56 C 0.42521(18) 0.15397(12) 0.78939(17) 0.0293(6) Uani 1 1 d .
C55 C 0.44555(18) 0.15541(11) 0.71068(16) 0.0259(6) Uani 1 1 d .
C67 C 0.30466(19) 0.07303(11) 0.61755(17) 0.0285(6) Uani 1 1 d .
C72 C 0.22163(19) 0.06067(12) 0.54875(18) 0.0315(7) Uani 1 1 d .
C71 C 0.1708(2) 0.00684(13) 0.53724(19) 0.0367(7) Uani 1 1 d .
C70 C 0.2023(2) -0.03855(13) 0.5960(2) 0.0415(8) Uani 1 1 d .
F13 F 0.15344(14) -0.09170(7) 0.58844(12) 0.0652(6) Uani 1 1 d .
F14 F 0.08977(11) -0.00063(7) 0.46969(11) 0.0525(5) Uani 1 1 d .
C68 C 0.3346(2) 0.02429(12) 0.67309(18) 0.0341(7) Uani 1 1 d .
C69 C 0.2850(2) -0.03027(12) 0.6646(2) 0.0396(8) Uani 1 1 d .
F12 F 0.31691(14) -0.07450(7) 0.72321(12) 0.0604(5) Uani 1 1 d .
F11 F 0.41628(11) 0.02850(7) 0.74217(10) 0.0469(4) Uani 1 1 d .
C73 C 0.28379(17) 0.19709(11) 0.61747(15) 0.0251(6) Uani 1 1 d .
C74 C 0.31312(18) 0.25600(12) 0.60683(16) 0.0274(6) Uani 1 1 d .
C75 C 0.2636(2) 0.30781(12) 0.61530(17) 0.0302(7) Uani 1 1 d .
C76 C 0.1775(2) 0.30293(12) 0.63540(17) 0.0326(7) Uani 1 1 d .
C77 C 0.14462(19) 0.24632(13) 0.64793(17) 0.0319(7) Uani 1 1 d .
C78 C 0.19680(19) 0.19563(12) 0.63843(16) 0.0294(6) Uani 1 1 d .
F20 F 0.15792(10) 0.14190(6) 0.65423(10) 0.0380(4) Uani 1 1 d .
F19 F 0.06132(11) 0.24098(7) 0.67018(11) 0.0466(4) Uani 1 1 d .
F18 F 0.12496(11) 0.35235(7) 0.64193(10) 0.0483(5) Uani 1 1 d .
F17 F 0.29728(11) 0.36300(6) 0.60198(11) 0.0453(4) Uani 1 1 d .
F16 F 0.39815(10) 0.26442(6) 0.58724(10) 0.0356(4) Uani 1 1 d .
C61 C 0.40126(17) 0.13458(11) 0.53553(16) 0.0239(6) Uani 1 1 d .
C66 C 0.36420(18) 0.16303(11) 0.45615(17) 0.0262(6) Uani 1 1 d .
C65 C 0.40095(19) 0.15409(11) 0.38739(16) 0.0274(6) Uani 1 1 d .
F9 F 0.36086(11) 0.18372(6) 0.31161(9) 0.0398(4) Uani 1 1 d .
C64 C 0.4770(2) 0.11510(12) 0.39476(17) 0.0312(7) Uani 1 1 d .
F8 F 0.51290(11) 0.10643(7) 0.32747(10) 0.0480(4) Uani 1 1 d .
C63 C 0.51603(18) 0.08518(11) 0.47200(17) 0.0282(6) Uani 1 1 d .
F7 F 0.59170(11) 0.04650(7) 0.48053(10) 0.0424(4) Uani 1 1 d .
C62 C 0.47723(19) 0.09505(11) 0.53842(16) 0.0265(6) Uani 1 1 d .
F6 F 0.51855(10) 0.06293(6) 0.61255(9) 0.0348(4) Uani 1 1 d .
F10 F 0.28830(10) 0.20170(6) 0.44166(9) 0.0352(4) Uani 1 1 d .
C59 C 0.59874(18) 0.20347(12) 0.79405(17) 0.0307(7) Uani 1 1 d .
C60 C 0.53633(18) 0.18147(11) 0.71756(16) 0.0272(6) Uani 1 1 d .
F4 F 0.68424(10) 0.22899(7) 0.79503(10) 0.0450(4) Uani 1 1 d .
F2 F 0.45873(11) 0.17026(8) 0.94068(10) 0.0514(5) Uani 1 1 d .
F1 F 0.33717(10) 0.13203(7) 0.79120(10) 0.0388(4) Uani 1 1 d .
F15 F 0.18504(10) 0.10407(6) 0.48887(10) 0.0380(4) Uani 1 1 d .
B1 B 0.3590(2) 0.13958(13) 0.61985(19) 0.0277(7) Uani 1 1 d .
Al1 Al 0.01118(5) -0.05208(4) 1.03861(5) 0.0297(2) Uani 1 1 d .
H100 H 0.0655(16) 0.0153(10) 1.0487(15) 0.036 Uiso 1 1 d .
H101 H 0.0718(16) -0.1035(10) 1.0199(15) 0.036 Uiso 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C27 C25 C17 111.7(3) . .
C27 C25 C26 110.6(3) . .
C17 C25 C26 110.5(2) . .
C27 C25 H25A 107.9 . .
C17 C25 H25A 107.9 . .
C26 C25 H25A 107.9 . .
C18 C17 C16 116.8(2) . .
C18 C17 C25 119.2(2) . .
C16 C17 C25 123.9(2) . .
C17 C16 C21 123.8(2) . .
C17 C16 N1 117.5(2) . .
C21 C16 N1 118.7(2) . .
C1 N1 C2 110.47(19) . .
C1 N1 C16 123.2(2) . .
C2 N1 C16 126.1(2) . .
N2 C1 N1 105.2(2) . .
N2 C1 Al1 128.51(18) . .
N1 C1 Al1 125.78(17) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C10 C12 112.9(2) . .
C9 C10 C11 109.7(2) . .
C12 C10 C11 110.0(2) . .
C9 C10 H10A 108.1 . .
C12 C10 H10A 108.1 . .
C11 C10 H10A 108.1 . .
C8 C9 C4 117.4(2) . .
C8 C9 C10 119.2(2) . .
C4 C9 C10 123.3(2) . .
C9 C4 C5 123.5(2) . .
C9 C4 N2 119.0(2) . .
C5 C4 N2 117.4(2) . .
C1 N2 C3 110.6(2) . .
C1 N2 C4 124.3(2) . .
C3 N2 C4 125.0(2) . .
C20 C21 C16 116.0(2) . .
C20 C21 C22 120.2(2) . .
C16 C21 C22 123.7(2) . .
C21 C22 C23 110.0(2) . .
C21 C22 C24 112.3(2) . .
C23 C22 C24 110.3(2) . .
C21 C22 H22A 108.0 . .
C23 C22 H22A 108.0 . .
C24 C22 H22A 108.0 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C19 C20 C21 121.9(2) . .
C19 C20 H20A 119.1 . .
C21 C20 H20A 119.1 . .
C20 C19 C18 120.5(2) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
C19 C18 C17 121.0(3) . .
C19 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C3 C2 N1 107.1(2) . .
C3 C2 H2A 126.5 . .
N1 C2 H2A 126.5 . .
C2 C3 N2 106.5(2) . .
C2 C3 H3A 126.7 . .
N2 C3 H3A 126.7 . .
C6 C5 C4 116.1(2) . .
C6 C5 C13 119.4(2) . .
C4 C5 C13 124.5(2) . .
C7 C6 C5 121.8(2) . .
C7 C6 H6A 119.1 . .
C5 C6 H6A 119.1 . .
C6 C7 C8 120.6(3) . .
C6 C7 H7A 119.7 . .
C8 C7 H7A 119.7 . .
C7 C8 C9 120.6(3) . .
C7 C8 H8A 119.7 . .
C9 C8 H8A 119.7 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C5 C13 C14 112.6(2) . .
C5 C13 C15 110.9(3) . .
C14 C13 C15 109.7(2) . .
C5 C13 H13A 107.8 . .
C14 C13 H13A 107.8 . .
C15 C13 H13A 107.8 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
F3 C58 C59 120.2(2) . .
F3 C58 C57 120.4(3) . .
C59 C58 C57 119.4(2) . .
F2 C57 C56 121.1(2) . .
F2 C57 C58 120.1(2) . .
C56 C57 C58 118.7(3) . .
F1 C56 C57 115.7(2) . .
F1 C56 C55 118.5(2) . .
C57 C56 C55 125.7(2) . .
C56 C55 C60 112.4(2) . .
C56 C55 B1 120.2(2) . .
C60 C55 B1 126.4(2) . .
C68 C67 C72 113.2(2) . .
C68 C67 B1 128.2(2) . .
C72 C67 B1 118.4(2) . .
F15 C72 C71 115.8(2) . .
F15 C72 C67 119.5(2) . .
C71 C72 C67 124.7(3) . .
F14 C71 C70 120.2(3) . .
F14 C71 C72 120.7(3) . .
C70 C71 C72 119.1(3) . .
F13 C70 C71 121.2(3) . .
F13 C70 C69 119.2(3) . .
C71 C70 C69 119.6(3) . .
F11 C68 C69 115.6(2) . .
F11 C68 C67 120.4(2) . .
C69 C68 C67 124.0(3) . .
F12 C69 C70 120.3(3) . .
F12 C69 C68 120.3(3) . .
C70 C69 C68 119.4(3) . .
C78 C73 C74 112.3(2) . .
C78 C73 B1 127.1(2) . .
C74 C73 B1 119.8(2) . .
F16 C74 C75 115.9(2) . .
F16 C74 C73 118.8(2) . .
C75 C74 C73 125.3(2) . .
F17 C75 C76 120.0(2) . .
F17 C75 C74 120.8(2) . .
C76 C75 C74 119.2(2) . .
F18 C76 C77 119.9(3) . .
F18 C76 C75 121.3(3) . .
C77 C76 C75 118.7(3) . .
F19 C77 C76 119.3(2) . .
F19 C77 C78 120.8(2) . .
C76 C77 C78 119.9(3) . .
F20 C78 C77 114.6(2) . .
F20 C78 C73 120.9(2) . .
C77 C78 C73 124.5(2) . .
C66 C61 C62 113.4(2) . .
C66 C61 B1 126.9(2) . .
C62 C61 B1 119.5(2) . .
F10 C66 C65 115.7(2) . .
F10 C66 C61 121.0(2) . .
C65 C66 C61 123.3(2) . .
F9 C65 C64 119.6(2) . .
F9 C65 C66 119.9(2) . .
C64 C65 C66 120.4(2) . .
F8 C64 C65 120.4(2) . .
F8 C64 C63 121.0(2) . .
C65 C64 C63 118.7(3) . .
F7 C63 C62 121.4(2) . .
F7 C63 C64 119.4(2) . .
C62 C63 C64 119.1(2) . .
F6 C62 C63 115.8(2) . .
F6 C62 C61 119.1(2) . .
C63 C62 C61 125.0(2) . .
F4 C59 C58 119.9(2) . .
F4 C59 C60 120.2(2) . .
C58 C59 C60 119.9(2) . .
F5 C60 C59 114.8(2) . .
F5 C60 C55 121.4(2) . .
C59 C60 C55 123.8(2) . .
C61 B1 C55 112.6(2) . .
C61 B1 C67 102.0(2) . .
C55 B1 C67 115.5(2) . .
C61 B1 C73 115.3(2) . .
C55 B1 C73 99.9(2) . .
C67 B1 C73 112.1(2) . .
C1 Al1 Al1 107.17(8) . 3_557
C1 Al1 H100 104.0(8) . .
Al1 Al1 H100 40.7(8) 3_557 .
C1 Al1 H101 128.5(9) . .
Al1 Al1 H101 124.3(9) 3_557 .
H100 Al1 H101 114.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F5 C60 1.353(3) .
C27 C25 1.506(4) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C25 C17 1.521(4) .
C25 C26 1.526(4) .
C25 H25A 1.0000 .
C17 C18 1.395(3) .
C17 C16 1.396(3) .
C16 C21 1.401(3) .
C16 N1 1.461(3) .
N1 C1 1.355(3) .
N1 C2 1.365(3) .
C1 N2 1.352(3) .
C1 Al1 1.964(3) .
C11 C10 1.535(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C10 C9 1.522(4) .
C10 C12 1.527(4) .
C10 H10A 1.0000 .
C9 C8 1.391(3) .
C9 C4 1.393(3) .
C4 C5 1.403(3) .
C4 N2 1.465(3) .
N2 C3 1.370(3) .
C21 C20 1.395(3) .
C21 C22 1.513(3) .
C22 C23 1.529(4) .
C22 C24 1.531(4) .
C22 H22A 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C20 C19 1.373(4) .
C20 H20A 0.9500 .
C19 C18 1.376(4) .
C19 H19A 0.9500 .
C18 H18A 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C2 C3 1.360(3) .
C2 H2A 0.9500 .
C3 H3A 0.9500 .
C5 C6 1.396(3) .
C5 C13 1.512(4) .
C6 C7 1.370(4) .
C6 H6A 0.9500 .
C7 C8 1.383(4) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.528(4) .
C13 C15 1.529(4) .
C13 H13A 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
F3 C58 1.345(3) .
C58 C59 1.363(4) .
C58 C57 1.371(4) .
C57 F2 1.361(3) .
C57 C56 1.365(3) .
C56 F1 1.360(3) .
C56 C55 1.387(3) .
C55 C60 1.396(3) .
C55 B1 1.653(4) .
C67 C68 1.382(4) .
C67 C72 1.393(4) .
C67 B1 1.654(4) .
C72 F15 1.350(3) .
C72 C71 1.374(4) .
C71 F14 1.347(3) .
C71 C70 1.359(4) .
C70 F13 1.350(3) .
C70 C69 1.374(4) .
C68 F11 1.360(3) .
C68 C69 1.381(4) .
C69 F12 1.340(3) .
C73 C78 1.387(3) .
C73 C74 1.389(3) .
C73 B1 1.656(4) .
C74 F16 1.360(3) .
C74 C75 1.372(4) .
C75 F17 1.348(3) .
C75 C76 1.371(4) .
C76 F18 1.345(3) .
C76 C77 1.368(4) .
C77 F19 1.351(3) .
C77 C78 1.377(4) .
C78 F20 1.363(3) .
C61 C66 1.384(3) .
C61 C62 1.384(3) .
C61 B1 1.651(4) .
C66 F10 1.346(3) .
C66 C65 1.378(3) .
C65 F9 1.355(3) .
C65 C64 1.364(4) .
C64 F8 1.348(3) .
C64 C63 1.374(4) .
C63 F7 1.353(3) .
C63 C62 1.365(4) .
C62 F6 1.365(3) .
C59 F4 1.344(3) .
C59 C60 1.380(3) .
Al1 Al1 2.5834(16) 3_557
Al1 H100 1.66(2) .
Al1 H101 1.51(2) .
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_4
C27 C25 C17 C18 -63.7(4) .
C26 C25 C17 C18 59.9(4) .
C27 C25 C17 C16 119.1(3) .
C26 C25 C17 C16 -117.2(3) .
C18 C17 C16 C21 -2.0(4) .
C25 C17 C16 C21 175.2(3) .
C18 C17 C16 N1 179.3(2) .
C25 C17 C16 N1 -3.4(4) .
C17 C16 N1 C1 -85.9(3) .
C21 C16 N1 C1 95.4(3) .
C17 C16 N1 C2 87.5(3) .
C21 C16 N1 C2 -91.2(3) .
C2 N1 C1 N2 -0.1(3) .
C16 N1 C1 N2 174.2(2) .
C2 N1 C1 Al1 172.65(17) .
C16 N1 C1 Al1 -13.1(3) .
C12 C10 C9 C8 -45.5(3) .
C11 C10 C9 C8 77.5(3) .
C12 C10 C9 C4 137.1(3) .
C11 C10 C9 C4 -99.9(3) .
C8 C9 C4 C5 -0.2(4) .
C10 C9 C4 C5 177.3(2) .
C8 C9 C4 N2 -177.7(2) .
C10 C9 C4 N2 -0.2(4) .
N1 C1 N2 C3 0.5(3) .
Al1 C1 N2 C3 -171.99(18) .
N1 C1 N2 C4 -175.6(2) .
Al1 C1 N2 C4 11.9(3) .
C9 C4 N2 C1 -98.4(3) .
C5 C4 N2 C1 84.0(3) .
C9 C4 N2 C3 86.1(3) .
C5 C4 N2 C3 -91.6(3) .
C17 C16 C21 C20 1.6(4) .
N1 C16 C21 C20 -179.8(2) .
C17 C16 C21 C22 -175.2(2) .
N1 C16 C21 C22 3.4(4) .
C20 C21 C22 C23 -82.4(3) .
C16 C21 C22 C23 94.3(3) .
C20 C21 C22 C24 40.9(3) .
C16 C21 C22 C24 -142.4(3) .
C16 C21 C20 C19 -0.1(4) .
C22 C21 C20 C19 176.8(3) .
C21 C20 C19 C18 -0.8(5) .
C20 C19 C18 C17 0.4(5) .
C16 C17 C18 C19 1.0(4) .
C25 C17 C18 C19 -176.4(3) .
C1 N1 C2 C3 -0.4(3) .
C16 N1 C2 C3 -174.4(2) .
N1 C2 C3 N2 0.6(3) .
C1 N2 C3 C2 -0.7(3) .
C4 N2 C3 C2 175.4(2) .
C9 C4 C5 C6 1.0(4) .
N2 C4 C5 C6 178.5(2) .
C9 C4 C5 C13 -179.3(3) .
N2 C4 C5 C13 -1.8(4) .
C4 C5 C6 C7 -1.3(4) .
C13 C5 C6 C7 178.9(3) .
C5 C6 C7 C8 0.9(4) .
C6 C7 C8 C9 0.0(4) .
C4 C9 C8 C7 -0.4(4) .
C10 C9 C8 C7 -177.9(2) .
C6 C5 C13 C14 -50.3(4) .
C4 C5 C13 C14 130.0(3) .
C6 C5 C13 C15 73.0(3) .
C4 C5 C13 C15 -106.7(3) .
F3 C58 C57 F2 -0.7(4) .
C59 C58 C57 F2 179.7(2) .
F3 C58 C57 C56 179.1(2) .
C59 C58 C57 C56 -0.5(4) .
F2 C57 C56 F1 2.8(4) .
C58 C57 C56 F1 -177.0(2) .
F2 C57 C56 C55 -179.1(2) .
C58 C57 C56 C55 1.1(4) .
F1 C56 C55 C60 177.3(2) .
C57 C56 C55 C60 -0.7(4) .
F1 C56 C55 B1 8.2(3) .
C57 C56 C55 B1 -169.8(3) .
C68 C67 C72 F15 -179.2(2) .
B1 C67 C72 F15 -3.5(4) .
C68 C67 C72 C71 2.4(4) .
B1 C67 C72 C71 178.1(3) .
F15 C72 C71 F14 0.0(4) .
C67 C72 C71 F14 178.4(2) .
F15 C72 C71 C70 -178.7(2) .
C67 C72 C71 C70 -0.2(4) .
F14 C71 C70 F13 -0.2(4) .
C72 C71 C70 F13 178.5(2) .
F14 C71 C70 C69 -179.9(2) .
C72 C71 C70 C69 -1.3(4) .
C72 C67 C68 F11 178.1(2) .
B1 C67 C68 F11 2.9(4) .
C72 C67 C68 C69 -3.2(4) .
B1 C67 C68 C69 -178.4(3) .
F13 C70 C69 F12 0.1(4) .
C71 C70 C69 F12 179.9(2) .
F13 C70 C69 C68 -179.3(2) .
C71 C70 C69 C68 0.5(4) .
F11 C68 C69 F12 1.3(4) .
C67 C68 C69 F12 -177.4(2) .
F11 C68 C69 C70 -179.3(2) .
C67 C68 C69 C70 2.0(4) .
C78 C73 C74 F16 179.1(2) .
B1 C73 C74 F16 8.5(3) .
C78 C73 C74 C75 -0.2(4) .
B1 C73 C74 C75 -170.8(2) .
F16 C74 C75 F17 2.0(3) .
C73 C74 C75 F17 -178.7(2) .
F16 C74 C75 C76 -179.7(2) .
C73 C74 C75 C76 -0.4(4) .
F17 C75 C76 F18 0.3(4) .
C74 C75 C76 F18 -178.1(2) .
F17 C75 C76 C77 179.5(2) .
C74 C75 C76 C77 1.2(4) .
F18 C76 C77 F19 -2.6(4) .
C75 C76 C77 F19 178.1(2) .
F18 C76 C77 C78 177.9(2) .
C75 C76 C77 C78 -1.4(4) .
F19 C77 C78 F20 -0.8(3) .
C76 C77 C78 F20 178.8(2) .
F19 C77 C78 C73 -178.7(2) .
C76 C77 C78 C73 0.9(4) .
C74 C73 C78 F20 -177.8(2) .
B1 C73 C78 F20 -8.1(4) .
C74 C73 C78 C77 -0.1(4) .
B1 C73 C78 C77 169.7(2) .
C62 C61 C66 F10 178.2(2) .
B1 C61 C66 F10 3.1(4) .
C62 C61 C66 C65 -1.6(3) .
B1 C61 C66 C65 -176.7(2) .
F10 C66 C65 F9 0.3(3) .
C61 C66 C65 F9 -179.9(2) .
F10 C66 C65 C64 -179.0(2) .
C61 C66 C65 C64 0.8(4) .
F9 C65 C64 F8 0.7(3) .
C66 C65 C64 F8 -179.9(2) .
F9 C65 C64 C63 -179.5(2) .
C66 C65 C64 C63 -0.1(4) .
F8 C64 C63 F7 0.0(4) .
C65 C64 C63 F7 -179.8(2) .
F8 C64 C63 C62 -179.7(2) .
C65 C64 C63 C62 0.5(4) .
F7 C63 C62 F6 -0.9(3) .
C64 C63 C62 F6 178.8(2) .
F7 C63 C62 C61 178.7(2) .
C64 C63 C62 C61 -1.5(4) .
C66 C61 C62 F6 -178.4(2) .
B1 C61 C62 F6 -2.9(3) .
C66 C61 C62 C63 2.0(3) .
B1 C61 C62 C63 177.5(2) .
F3 C58 C59 F4 -0.5(4) .
C57 C58 C59 F4 179.1(2) .
F3 C58 C59 C60 -179.9(2) .
C57 C58 C59 C60 -0.3(4) .
F4 C59 C60 F5 -0.1(3) .
C58 C59 C60 F5 179.3(2) .
F4 C59 C60 C55 -178.7(2) .
C58 C59 C60 C55 0.6(4) .
C56 C55 C60 F5 -178.7(2) .
B1 C55 C60 F5 -10.4(4) .
C56 C55 C60 C59 -0.1(4) .
B1 C55 C60 C59 168.1(2) .
C66 C61 B1 C55 -130.3(2) .
C62 C61 B1 C55 54.9(3) .
C66 C61 B1 C67 105.3(3) .
C62 C61 B1 C67 -69.6(3) .
C66 C61 B1 C73 -16.5(4) .
C62 C61 B1 C73 168.6(2) .
C56 C55 B1 C61 -172.2(2) .
C60 C55 B1 C61 20.4(4) .
C56 C55 B1 C67 -55.5(3) .
C60 C55 B1 C67 137.1(3) .
C56 C55 B1 C73 64.9(3) .
C60 C55 B1 C73 -102.5(3) .
C68 C67 B1 C61 107.9(3) .
C72 C67 B1 C61 -67.1(3) .
C68 C67 B1 C55 -14.6(4) .
C72 C67 B1 C55 170.4(2) .
C68 C67 B1 C73 -128.1(3) .
C72 C67 B1 C73 56.9(3) .
C78 C73 B1 C61 136.1(3) .
C74 C73 B1 C61 -54.9(3) .
C78 C73 B1 C55 -103.0(3) .
C74 C73 B1 C55 66.1(3) .
C78 C73 B1 C67 19.9(4) .
C74 C73 B1 C67 -171.1(2) .
N2 C1 Al1 Al1 85.0(2) 3_557
N1 C1 Al1 Al1 -86.0(2) 3_557
