#------------------------------------------------------------------------------
#$Date: 2025-08-21 15:03:24 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/68/7026884.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_7026884
loop_
_publ_author_name
'Smith, Joshua C.'
'Ma, Kuangbiao'
'Piers, Warren E.'
'Parvez, Masood'
'McDonald, Robert'
_publ_section_title
;
 A new weakly coordinating aluminate anion incorporating a chelating
 perfluoro-bis-anilido ligand.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10256
_journal_page_last               10263
_journal_paper_doi               10.1039/c0dt00846j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C44 H16 Al F28 Li N4 O2'
_chemical_formula_weight         1198.53
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.349(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8290(10)
_cell_length_b                   27.656(6)
_cell_length_c                   19.277(4)
_cell_measurement_reflns_used    14647
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.55
_cell_volume                     4441.1(15)
_computing_cell_refinement       'HKL DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' ω and φ '
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14647
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV: (Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         7802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.044P)²+2.07P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                5320
_reflns_number_total             7802
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00846j.txt
_cod_data_source_block           Compound_3
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4441.1(14)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7026884
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
Al1 Al 0.70780(8) 0.35992(3) 0.28018(4) 0.02556(18) Uani 1 1 d . . .
F1 F 0.7666(2) 0.41490(6) 0.13862(9) 0.0534(4) Uani 1 1 d . . .
F2 F 0.6043(3) 0.43322(7) -0.00401(10) 0.0811(6) Uani 1 1 d . . .
F3 F 0.2903(3) 0.45976(7) -0.04694(10) 0.0931(8) Uani 1 1 d . . .
F4 F 0.1407(2) 0.46823(7) 0.05529(12) 0.0849(7) Uani 1 1 d . . .
F5 F 0.30089(18) 0.44870(6) 0.19772(10) 0.0529(4) Uani 1 1 d . . .
F6 F 0.52936(18) 0.52383(5) 0.23529(9) 0.0442(4) Uani 1 1 d . . .
F7 F 0.53418(18) 0.57248(5) 0.35464(9) 0.0470(4) Uani 1 1 d . . .
F8 F 0.64122(18) 0.52966(5) 0.49037(9) 0.0484(4) Uani 1 1 d . . .
F9 F 0.73747(17) 0.43740(5) 0.50406(8) 0.0399(4) Uani 1 1 d . . .
F10 F 1.02214(17) 0.42081(5) 0.47643(8) 0.0410(4) Uani 1 1 d . . .
F11 F 1.20208(18) 0.36949(6) 0.59314(9) 0.0543(5) Uani 1 1 d . . .
F12 F 1.11539(19) 0.27808(6) 0.61611(9) 0.0542(5) Uani 1 1 d . . .
F13 F 0.8385(2) 0.24030(6) 0.52391(10) 0.0640(5) Uani 1 1 d . . .
F14 F 0.65454(18) 0.29160(5) 0.40703(9) 0.0484(4) Uani 1 1 d . . .
F15 F 1.03628(17) 0.40850(5) 0.28962(8) 0.0410(4) Uani 1 1 d . . .
F16 F 1.33220(18) 0.42786(6) 0.38078(9) 0.0489(4) Uani 1 1 d . . .
F17 F 1.49566(17) 0.36128(6) 0.48254(9) 0.0553(5) Uani 1 1 d . . .
F18 F 1.35736(19) 0.27386(6) 0.48803(9) 0.0570(5) Uani 1 1 d . . .
F19 F 1.05928(17) 0.25447(5) 0.39770(8) 0.0421(4) Uani 1 1 d . . .
F20 F 1.10615(16) 0.24688(5) 0.26751(8) 0.0390(4) Uani 1 1 d . . .
F21 F 0.98607(18) 0.16264(5) 0.20389(9) 0.0433(4) Uani 1 1 d . . .
F22 F 0.66161(18) 0.14962(5) 0.14410(8) 0.0402(4) Uani 1 1 d . . .
F23 F 0.46005(16) 0.22190(5) 0.14672(8) 0.0386(4) Uani 1 1 d . . .
F24 F 0.52425(18) 0.31601(6) 0.06576(8) 0.0444(4) Uani 1 1 d . . .
F25 F 0.2307(2) 0.33716(6) -0.03003(8) 0.0546(5) Uani 1 1 d . . .
F26 F -0.01959(18) 0.35330(6) 0.01889(10) 0.0580(5) Uani 1 1 d . . .
F27 F 0.02527(18) 0.34661(7) 0.16523(10) 0.0610(5) Uani 1 1 d . . .
F28 F 0.31986(17) 0.32701(6) 0.26156(8) 0.0456(4) Uani 1 1 d . . .
Li1 Li 0.6378(6) 0.10153(18) 0.2234(3) 0.0499(13) Uani 1 1 d . . .
O1 O 0.8202(2) 0.06329(7) 0.24134(10) 0.0474(5) Uani 1 1 d . . .
O2 O 0.5702(2) 0.13948(7) 0.28662(11) 0.0501(5) Uani 1 1 d . . .
N1 N 0.6277(2) 0.42086(7) 0.24657(11) 0.0289(5) Uani 1 1 d . . .
N2 N 0.7360(2) 0.38208(7) 0.37443(10) 0.0269(5) Uani 1 1 d . . .
N3 N 0.8855(2) 0.32186(7) 0.28772(11) 0.0269(5) Uani 1 1 d . . .
N4 N 0.5841(2) 0.31309(7) 0.21867(11) 0.0269(5) Uani 1 1 d . . .
C1 C 0.5415(3) 0.43281(8) 0.17309(14) 0.0327(6) Uani 1 1 d . . .
C2 C 0.6119(3) 0.42847(10) 0.11901(15) 0.0399(7) Uani 1 1 d . . .
C3 C 0.5288(5) 0.43735(11) 0.04604(17) 0.0539(9) Uani 1 1 d . . .
C4 C 0.3719(5) 0.45080(11) 0.02451(17) 0.0602(10) Uani 1 1 d . . .
C5 C 0.2966(4) 0.45541(11) 0.07619(19) 0.0555(9) Uani 1 1 d . . .
C6 C 0.3793(3) 0.44585(10) 0.14867(16) 0.0411(7) Uani 1 1 d . . .
C7 C 0.6280(3) 0.45177(8) 0.30421(14) 0.0278(6) Uani 1 1 d . . .
C8 C 0.5809(3) 0.49966(9) 0.30051(15) 0.0330(6) Uani 1 1 d . . .
C9 C 0.5866(3) 0.52526(9) 0.36251(16) 0.0352(6) Uani 1 1 d . . .
C10 C 0.6393(3) 0.50481(9) 0.43003(15) 0.0351(7) Uani 1 1 d . . .
C11 C 0.6902(3) 0.45731(9) 0.43609(14) 0.0304(6) Uani 1 1 d . . .
C12 C 0.6891(3) 0.43054(8) 0.37541(14) 0.0267(6) Uani 1 1 d . . .
C13 C 0.8296(3) 0.35827(9) 0.43883(13) 0.0264(6) Uani 1 1 d . . .
C14 C 0.9715(3) 0.37646(9) 0.48802(14) 0.0312(6) Uani 1 1 d . . .
C15 C 1.0655(3) 0.35022(10) 0.54742(14) 0.0355(7) Uani 1 1 d . . .
C16 C 1.0221(3) 0.30427(10) 0.55942(14) 0.0380(7) Uani 1 1 d . . .
C17 C 0.8824(3) 0.28515(10) 0.51239(15) 0.0390(7) Uani 1 1 d . . .
C18 C 0.7898(3) 0.31175(9) 0.45343(14) 0.0335(6) Uani 1 1 d . . .
C19 C 1.0408(3) 0.32999(9) 0.33745(13) 0.0263(6) Uani 1 1 d . . .
C20 C 1.1142(3) 0.37436(9) 0.33826(14) 0.0291(6) Uani 1 1 d . . .
C21 C 1.2647(3) 0.38474(9) 0.38576(15) 0.0332(6) Uani 1 1 d . . .
C22 C 1.3480(3) 0.35124(10) 0.43600(15) 0.0373(7) Uani 1 1 d . . .
C23 C 1.2789(3) 0.30718(10) 0.43827(14) 0.0374(7) Uani 1 1 d . . .
C24 C 1.1270(3) 0.29734(9) 0.39105(14) 0.0316(6) Uani 1 1 d . . .
C25 C 0.8438(3) 0.27828(8) 0.24894(13) 0.0262(6) Uani 1 1 d . . .
C26 C 0.9444(3) 0.24179(9) 0.24105(14) 0.0313(6) Uani 1 1 d . . .
C27 C 0.8842(3) 0.19895(9) 0.20612(15) 0.0327(6) Uani 1 1 d . . .
C28 C 0.7229(3) 0.19314(9) 0.17481(14) 0.0323(6) Uani 1 1 d . . .
C29 C 0.6194(3) 0.22990(9) 0.17706(14) 0.0289(6) Uani 1 1 d . . .
C30 C 0.6763(3) 0.27314(9) 0.21218(13) 0.0271(6) Uani 1 1 d . . .
C31 C 0.4293(3) 0.32012(8) 0.16657(13) 0.0268(6) Uani 1 1 d . . .
C32 C 0.4002(3) 0.32257(9) 0.09113(14) 0.0310(6) Uani 1 1 d . . .
C33 C 0.2515(3) 0.33321(9) 0.04204(14) 0.0367(7) Uani 1 1 d . . .
C34 C 0.1253(3) 0.34169(10) 0.06702(16) 0.0391(7) Uani 1 1 d . . .
C35 C 0.1486(3) 0.33905(10) 0.14058(16) 0.0380(7) Uani 1 1 d . . .
C36 C 0.2984(3) 0.32860(9) 0.18901(14) 0.0317(6) Uani 1 1 d . . .
C37 C 0.9611(4) 0.05708(14) 0.30519(19) 0.0703(10) Uani 1 1 d . . .
H37A H 1.0080 0.0882 0.3211 0.084 Uiso 1 1 d R . .
H37B H 0.9309 0.0423 0.3438 0.084 Uiso 1 1 d R . .
C38 C 1.0734(5) 0.02578(15) 0.2812(2) 0.0839(12) Uani 1 1 d . . .
H38A H 1.1825 0.0355 0.3054 0.101 Uiso 1 1 d R . .
H38B H 1.0599 -0.0072 0.2936 0.101 Uiso 1 1 d R . .
C39 C 1.0233(4) 0.03232(13) 0.2004(2) 0.0691(10) Uani 1 1 d . . .
H39A H 1.0757 0.0605 0.1901 0.083 Uiso 1 1 d R . .
H39B H 1.0530 0.0045 0.1781 0.083 Uiso 1 1 d R . .
C40 C 0.8471(4) 0.03927(14) 0.18015(19) 0.0682(10) Uani 1 1 d . . .
H40A H 0.7927 0.0087 0.1728 0.082 Uiso 1 1 d R . .
H40B H 0.8046 0.0587 0.1368 0.082 Uiso 1 1 d R . .
C41 C 0.4048(4) 0.14926(13) 0.27698(19) 0.0623(9) Uani 1 1 d . A 1
H41A H 0.3483 0.1203 0.2861 0.075 Uiso 0.50 1 calc PR A 1
H41B H 0.3465 0.1624 0.2276 0.075 Uiso 0.50 1 calc PR A 1
C42 C 0.4306(9) 0.1895(3) 0.3406(4) 0.0581(13) Uani 0.50 1 d P A 1
H42A H 0.4518 0.2216 0.3232 0.070 Uiso 0.50 1 calc PR A 1
H42B H 0.3350 0.1917 0.3564 0.070 Uiso 0.50 1 calc PR A 1
C43 C 0.5586(6) 0.17378(15) 0.3959(2) 0.0897(14) Uani 1 1 d . A 1
H43A H 0.5304 0.1461 0.4219 0.108 Uiso 0.50 1 calc PR A 1
H43B H 0.6056 0.1999 0.4316 0.108 Uiso 0.50 1 calc PR A 1
H41C H 0.3726 0.1804 0.2510 0.075 Uiso 0.50 1 calc PR A 2
H41D H 0.3362 0.1235 0.2468 0.075 Uiso 0.50 1 calc PR A 2
C42' C 0.3830(8) 0.1514(3) 0.3474(4) 0.0581(13) Uani 0.50 1 d P A 2
H42C H 0.3650 0.1190 0.3650 0.070 Uiso 0.50 1 calc PR A 2
H42D H 0.2937 0.1732 0.3470 0.070 Uiso 0.50 1 calc PR A 2
H43C H 0.5534 0.2095 0.3985 0.108 Uiso 0.50 1 calc PR A 2
H43D H 0.5943 0.1606 0.4464 0.108 Uiso 0.50 1 calc PR A 2
C44 C 0.6680(5) 0.15906(17) 0.3569(2) 0.0850(13) Uani 1 1 d . A .
H44A H 0.7400 0.1342 0.3832 0.102 Uiso 1 1 d R . .
H44B H 0.7290 0.1859 0.3488 0.102 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
N4 Al1 N2 135.98(9) . .
N4 Al1 N3 87.55(9) . .
N2 Al1 N3 105.97(9) . .
N4 Al1 N1 109.63(9) . .
N2 Al1 N1 87.36(9) . .
N3 Al1 N1 139.12(9) . .
C9 F7 Li1 129.2(2) . 2_655
C28 F22 Li1 111.34(19) . .
O2 Li1 O1 130.4(3) . .
O2 Li1 F7 114.1(3) . 2_645
O1 Li1 F7 108.5(2) . 2_645
O2 Li1 F22 104.7(2) . .
O1 Li1 F22 101.9(2) . .
F7 Li1 F22 86.5(2) 2_645 .
C40 O1 C37 108.3(2) . .
C40 O1 Li1 118.5(2) . .
C37 O1 Li1 132.5(2) . .
C41 O2 C44 108.5(2) . .
C41 O2 Li1 123.9(2) . .
C44 O2 Li1 127.2(3) . .
C7 N1 C1 120.9(2) . .
C7 N1 Al1 112.10(16) . .
C1 N1 Al1 125.45(16) . .
C12 N2 C13 121.6(2) . .
C12 N2 Al1 112.59(16) . .
C13 N2 Al1 123.98(15) . .
C25 N3 C19 121.71(19) . .
C25 N3 Al1 112.35(15) . .
C19 N3 Al1 124.82(15) . .
C30 N4 C31 119.82(19) . .
C30 N4 Al1 111.87(15) . .
C31 N4 Al1 125.80(15) . .
C2 C1 C6 115.7(3) . .
C2 C1 N1 120.7(2) . .
C6 C1 N1 123.4(2) . .
F1 C2 C3 119.0(3) . .
F1 C2 C1 118.7(2) . .
C3 C2 C1 122.3(3) . .
F2 C3 C4 120.0(3) . .
F2 C3 C2 119.7(3) . .
C4 C3 C2 120.3(3) . .
F3 C4 C3 120.5(4) . .
F3 C4 C5 120.0(3) . .
C3 C4 C5 119.5(3) . .
F4 C5 C6 120.2(3) . .
F4 C5 C4 119.9(3) . .
C6 C5 C4 119.9(3) . .
F5 C6 C5 118.7(3) . .
F5 C6 C1 119.1(2) . .
C5 C6 C1 122.2(3) . .
C8 C7 N1 128.4(2) . .
C8 C7 C12 117.1(2) . .
N1 C7 C12 114.4(2) . .
F6 C8 C9 117.0(2) . .
F6 C8 C7 121.4(2) . .
C9 C8 C7 121.6(2) . .
C10 C9 F7 119.9(2) . .
C10 C9 C8 121.5(2) . .
F7 C9 C8 118.6(2) . .
F8 C10 C9 121.3(2) . .
F8 C10 C11 120.1(3) . .
C9 C10 C11 118.5(2) . .
F9 C11 C10 117.2(2) . .
F9 C11 C12 121.0(2) . .
C10 C11 C12 121.8(2) . .
C11 C12 N2 127.1(2) . .
C11 C12 C7 119.3(2) . .
N2 C12 C7 113.5(2) . .
C18 C13 C14 115.4(2) . .
C18 C13 N2 119.9(2) . .
C14 C13 N2 124.4(2) . .
F10 C14 C15 118.4(2) . .
F10 C14 C13 119.3(2) . .
C15 C14 C13 122.3(2) . .
F11 C15 C16 119.8(2) . .
F11 C15 C14 119.9(2) . .
C16 C15 C14 120.3(2) . .
F12 C16 C15 120.5(3) . .
F12 C16 C17 120.3(3) . .
C15 C16 C17 119.1(2) . .
F13 C17 C16 119.6(2) . .
F13 C17 C18 120.5(2) . .
C16 C17 C18 119.9(2) . .
F14 C18 C17 118.7(2) . .
F14 C18 C13 118.4(2) . .
C17 C18 C13 122.9(2) . .
C20 C19 C24 115.3(2) . .
C20 C19 N3 119.7(2) . .
C24 C19 N3 124.9(2) . .
F15 C20 C21 118.4(2) . .
F15 C20 C19 118.9(2) . .
C21 C20 C19 122.6(2) . .
F16 C21 C22 120.2(2) . .
F16 C21 C20 119.4(2) . .
C22 C21 C20 120.4(2) . .
F17 C22 C21 120.6(3) . .
F17 C22 C23 120.4(3) . .
C21 C22 C23 119.0(2) . .
F18 C23 C22 120.2(2) . .
F18 C23 C24 119.7(3) . .
C22 C23 C24 120.1(2) . .
F19 C24 C23 118.4(2) . .
F19 C24 C19 119.2(2) . .
C23 C24 C19 122.4(2) . .
C26 C25 N3 128.3(2) . .
C26 C25 C30 118.2(2) . .
N3 C25 C30 113.5(2) . .
F20 C26 C27 117.4(2) . .
F20 C26 C25 121.1(2) . .
C27 C26 C25 121.4(2) . .
F21 C27 C28 120.4(2) . .
F21 C27 C26 119.9(2) . .
C28 C27 C26 119.7(2) . .
C27 C28 F22 120.1(2) . .
C27 C28 C29 120.5(2) . .
F22 C28 C29 119.4(2) . .
F23 C29 C28 118.2(2) . .
F23 C29 C30 120.7(2) . .
C28 C29 C30 121.1(2) . .
C29 C30 N4 126.7(2) . .
C29 C30 C25 118.7(2) . .
N4 C30 C25 114.6(2) . .
C36 C31 C32 115.8(2) . .
C36 C31 N4 120.8(2) . .
C32 C31 N4 123.2(2) . .
F24 C32 C33 118.9(2) . .
F24 C32 C31 118.7(2) . .
C33 C32 C31 122.3(2) . .
F25 C33 C32 120.2(2) . .
F25 C33 C34 120.0(2) . .
C32 C33 C34 119.8(2) . .
F26 C34 C35 120.6(2) . .
F26 C34 C33 119.7(3) . .
C35 C34 C33 119.7(2) . .
F27 C35 C34 119.9(2) . .
F27 C35 C36 120.3(3) . .
C34 C35 C36 119.8(2) . .
F28 C36 C35 119.0(2) . .
F28 C36 C31 118.3(2) . .
C35 C36 C31 122.7(2) . .
O1 C37 C38 106.1(3) . .
O1 C37 H37A 109.0 . .
C38 C37 H37A 110.9 . .
O1 C37 H37B 109.2 . .
C38 C37 H37B 112.1 . .
H37A C37 H37B 109.5 . .
C39 C38 C37 104.8(3) . .
C39 C38 H38A 112.3 . .
C37 C38 H38A 110.3 . .
C39 C38 H38B 111.0 . .
C37 C38 H38B 108.9 . .
H38A C38 H38B 109.5 . .
C38 C39 C40 102.4(3) . .
C38 C39 H39A 108.7 . .
C40 C39 H39A 112.1 . .
C38 C39 H39B 110.1 . .
C40 C39 H39B 113.8 . .
H39A C39 H39B 109.5 . .
O1 C40 C39 106.6(3) . .
O1 C40 H40A 108.5 . .
C39 C40 H40A 110.7 . .
O1 C40 H40B 109.4 . .
C39 C40 H40B 112.0 . .
H40A C40 H40B 109.5 . .
O2 C41 C42 98.6(3) . .
O2 C41 H41A 112.0 . .
C42 C41 H41A 112.0 . .
O2 C41 H41B 112.0 . .
C42 C41 H41B 112.0 . .
H41A C41 H41B 109.7 . .
C43 C42 C41 104.5(5) . .
C43 C42 H42A 110.9 . .
C41 C42 H42A 110.9 . .
C43 C42 H42B 110.9 . .
C41 C42 H42B 110.9 . .
H42A C42 H42B 108.9 . .
C42 C43 C44 102.0(4) . .
C42 C43 H43A 111.4 . .
C44 C43 H43A 111.4 . .
C42 C43 H43B 111.4 . .
C44 C43 H43B 111.4 . .
H43A C43 H43B 109.2 . .
H42C C42' H42D 109.6 . .
O2 C44 C43 107.0(3) . .
O2 C44 H44A 108.2 . .
C43 C44 H44A 111.2 . .
O2 C44 H44B 109.3 . .
C43 C44 H44B 111.6 . .
H44A C44 H44B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N4 1.849(2) .
Al1 N2 1.854(2) .
Al1 N3 1.855(2) .
Al1 N1 1.859(2) .
F1 C2 1.345(3) .
F2 C3 1.346(4) .
F3 C4 1.349(3) .
F4 C5 1.347(4) .
F5 C6 1.347(3) .
F6 C8 1.362(3) .
F7 C9 1.377(3) .
F7 Li1 1.924(5) 2_655
F8 C10 1.346(3) .
F9 C11 1.354(3) .
F10 C14 1.349(3) .
F11 C15 1.346(3) .
F12 C16 1.342(3) .
F13 C17 1.340(3) .
F14 C18 1.352(3) .
F15 C20 1.348(3) .
F16 C21 1.351(3) .
F17 C22 1.344(3) .
F18 C23 1.345(3) .
F19 C24 1.353(3) .
F20 C26 1.355(3) .
F21 C27 1.358(3) .
F22 C28 1.371(3) .
F22 Li1 2.089(5) .
F23 C29 1.351(3) .
F24 C32 1.352(3) .
F25 C33 1.344(3) .
F26 C34 1.347(3) .
F27 C35 1.341(3) .
F28 C36 1.348(3) .
Li1 O2 1.850(5) .
Li1 O1 1.861(5) .
Li1 F7 1.924(5) 2_645
O1 C40 1.440(4) .
O1 C37 1.442(4) .
O2 C41 1.435(4) .
O2 C44 1.449(4) .
N1 C7 1.401(3) .
N1 C1 1.407(3) .
N2 C12 1.405(3) .
N2 C13 1.406(3) .
N3 C25 1.402(3) .
N3 C19 1.406(3) .
N4 C30 1.402(3) .
N4 C31 1.416(3) .
C1 C2 1.384(4) .
C1 C6 1.399(4) .
C2 C3 1.376(4) .
C3 C4 1.360(5) .
C4 C5 1.375(5) .
C5 C6 1.371(4) .
C7 C8 1.383(3) .
C7 C12 1.424(3) .
C8 C9 1.376(4) .
C9 C10 1.353(4) .
C10 C11 1.381(4) .
C11 C12 1.382(3) .
C13 C18 1.387(3) .
C13 C14 1.391(3) .
C14 C15 1.377(4) .
C15 C16 1.369(4) .
C16 C17 1.372(4) .
C17 C18 1.373(4) .
C19 C20 1.386(3) .
C19 C24 1.393(3) .
C20 C21 1.371(3) .
C21 C22 1.366(4) .
C22 C23 1.370(4) .
C23 C24 1.376(4) .
C25 C26 1.386(3) .
C25 C30 1.420(3) .
C26 C27 1.379(3) .
C27 C28 1.359(4) .
C28 C29 1.377(3) .
C29 C30 1.384(3) .
C31 C36 1.382(3) .
C31 C32 1.392(3) .
C32 C33 1.372(4) .
C33 C34 1.373(4) .
C34 C35 1.366(4) .
C35 C36 1.373(4) .
C37 C38 1.499(5) .
C37 H37A 0.9602 .
C37 H37B 0.9601 .
C38 C39 1.482(5) .
C38 H38A 0.9599 .
C38 H38B 0.9599 .
C39 C40 1.485(5) .
C39 H39A 0.9601 .
C39 H39B 0.9600 .
C40 H40A 0.9598 .
C40 H40B 0.9600 .
C41 C42 1.615(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.342(7) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.465(5) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C42' H42C 0.9900 .
C42' H42D 0.9900 .
C44 H44A 0.9601 .
C44 H44B 0.9599 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C28 F22 Li1 O2 38.3(3) . .
C28 F22 Li1 O1 -99.5(2) . .
C28 F22 Li1 F7 152.32(18) . 2_645
O2 Li1 O1 C40 -176.7(3) . .
F7 Li1 O1 C40 34.9(4) 2_645 .
F22 Li1 O1 C40 -55.4(3) . .
O2 Li1 O1 C37 -7.4(6) . .
F7 Li1 O1 C37 -155.8(3) 2_645 .
F22 Li1 O1 C37 114.0(3) . .
O1 Li1 O2 C41 -150.5(3) . .
F7 Li1 O2 C41 -3.5(4) 2_645 .
F22 Li1 O2 C41 89.2(3) . .
O1 Li1 O2 C44 21.3(6) . .
F7 Li1 O2 C44 168.4(3) 2_645 .
F22 Li1 O2 C44 -98.9(3) . .
N4 Al1 N1 C7 138.66(15) . .
N2 Al1 N1 C7 0.26(16) . .
N3 Al1 N1 C7 -111.30(18) . .
N4 Al1 N1 C1 -27.1(2) . .
N2 Al1 N1 C1 -165.5(2) . .
N3 Al1 N1 C1 83.0(2) . .
N4 Al1 N2 C12 -116.54(17) . .
N3 Al1 N2 C12 140.03(15) . .
N1 Al1 N2 C12 -0.69(16) . .
N4 Al1 N2 C13 78.6(2) . .
N3 Al1 N2 C13 -24.9(2) . .
N1 Al1 N2 C13 -165.60(19) . .
N4 Al1 N3 C25 -2.46(16) . .
N2 Al1 N3 C25 134.97(16) . .
N1 Al1 N3 C25 -120.12(17) . .
N4 Al1 N3 C19 -170.42(19) . .
N2 Al1 N3 C19 -33.0(2) . .
N1 Al1 N3 C19 71.9(2) . .
N2 Al1 N4 C30 -106.80(18) . .
N3 Al1 N4 C30 3.81(16) . .
N1 Al1 N4 C30 145.83(15) . .
N2 Al1 N4 C31 91.4(2) . .
N3 Al1 N4 C31 -158.01(19) . .
N1 Al1 N4 C31 -16.0(2) . .
C7 N1 C1 C2 133.2(2) . .
Al1 N1 C1 C2 -62.3(3) . .
C7 N1 C1 C6 -52.0(3) . .
Al1 N1 C1 C6 112.5(2) . .
C6 C1 C2 F1 -178.4(2) . .
N1 C1 C2 F1 -3.3(4) . .
C6 C1 C2 C3 1.3(4) . .
N1 C1 C2 C3 176.5(2) . .
F1 C2 C3 F2 -1.2(4) . .
C1 C2 C3 F2 179.0(2) . .
F1 C2 C3 C4 179.6(3) . .
C1 C2 C3 C4 -0.2(4) . .
F2 C3 C4 F3 0.5(4) . .
C2 C3 C4 F3 179.7(3) . .
F2 C3 C4 C5 -179.3(3) . .
C2 C3 C4 C5 -0.1(5) . .
F3 C4 C5 F4 0.9(4) . .
C3 C4 C5 F4 -179.3(3) . .
F3 C4 C5 C6 179.4(3) . .
C3 C4 C5 C6 -0.8(5) . .
F4 C5 C6 F5 1.2(4) . .
C4 C5 C6 F5 -177.3(3) . .
F4 C5 C6 C1 -179.5(2) . .
C4 C5 C6 C1 2.0(4) . .
C2 C1 C6 F5 177.1(2) . .
N1 C1 C6 F5 2.1(4) . .
C2 C1 C6 C5 -2.2(4) . .
N1 C1 C6 C5 -177.3(2) . .
C1 N1 C7 C8 -15.1(4) . .
Al1 N1 C7 C8 178.5(2) . .
C1 N1 C7 C12 166.7(2) . .
Al1 N1 C7 C12 0.2(2) . .
N1 C7 C8 F6 -1.9(4) . .
C12 C7 C8 F6 176.3(2) . .
N1 C7 C8 C9 179.2(2) . .
C12 C7 C8 C9 -2.6(4) . .
Li1 F7 C9 C10 -144.0(3) 2_655 .
Li1 F7 C9 C8 34.9(4) 2_655 .
F6 C8 C9 C10 -178.5(2) . .
C7 C8 C9 C10 0.4(4) . .
F6 C8 C9 F7 2.6(3) . .
C7 C8 C9 F7 -178.4(2) . .
F7 C9 C10 F8 0.3(4) . .
C8 C9 C10 F8 -178.5(2) . .
F7 C9 C10 C11 179.6(2) . .
C8 C9 C10 C11 0.8(4) . .
F8 C10 C11 F9 1.3(3) . .
C9 C10 C11 F9 -177.9(2) . .
F8 C10 C11 C12 179.6(2) . .
C9 C10 C11 C12 0.3(4) . .
F9 C11 C12 N2 -1.1(4) . .
C10 C11 C12 N2 -179.3(2) . .
F9 C11 C12 C7 175.7(2) . .
C10 C11 C12 C7 -2.5(4) . .
C13 N2 C12 C11 -16.8(4) . .
Al1 N2 C12 C11 177.9(2) . .
C13 N2 C12 C7 166.3(2) . .
Al1 N2 C12 C7 1.0(2) . .
C8 C7 C12 C11 3.6(3) . .
N1 C7 C12 C11 -178.0(2) . .
C8 C7 C12 N2 -179.2(2) . .
N1 C7 C12 N2 -0.8(3) . .
C12 N2 C13 C18 135.3(2) . .
Al1 N2 C13 C18 -61.1(3) . .
C12 N2 C13 C14 -50.4(3) . .
Al1 N2 C13 C14 113.2(2) . .
C18 C13 C14 F10 177.7(2) . .
N2 C13 C14 F10 3.1(4) . .
C18 C13 C14 C15 -0.4(4) . .
N2 C13 C14 C15 -174.9(2) . .
F10 C14 C15 F11 1.6(4) . .
C13 C14 C15 F11 179.7(2) . .
F10 C14 C15 C16 -177.2(2) . .
C13 C14 C15 C16 0.9(4) . .
F11 C15 C16 F12 -0.5(4) . .
C14 C15 C16 F12 178.3(2) . .
F11 C15 C16 C17 179.9(2) . .
C14 C15 C16 C17 -1.3(4) . .
F12 C16 C17 F13 0.8(4) . .
C15 C16 C17 F13 -179.6(2) . .
F12 C16 C17 C18 -178.3(2) . .
C15 C16 C17 C18 1.2(4) . .
F13 C17 C18 F14 -0.6(4) . .
C16 C17 C18 F14 178.5(2) . .
F13 C17 C18 C13 -179.9(2) . .
C16 C17 C18 C13 -0.8(4) . .
C14 C13 C18 F14 -179.0(2) . .
N2 C13 C18 F14 -4.2(3) . .
C14 C13 C18 C17 0.3(4) . .
N2 C13 C18 C17 175.1(2) . .
C25 N3 C19 C20 137.7(2) . .
Al1 N3 C19 C20 -55.4(3) . .
C25 N3 C19 C24 -46.6(3) . .
Al1 N3 C19 C24 120.3(2) . .
C24 C19 C20 F15 -177.9(2) . .
N3 C19 C20 F15 -1.8(3) . .
C24 C19 C20 C21 3.3(3) . .
N3 C19 C20 C21 179.4(2) . .
F15 C20 C21 F16 -2.3(3) . .
C19 C20 C21 F16 176.5(2) . .
F15 C20 C21 C22 179.9(2) . .
C19 C20 C21 C22 -1.3(4) . .
F16 C21 C22 F17 2.1(4) . .
C20 C21 C22 F17 179.9(2) . .
F16 C21 C22 C23 -177.8(2) . .
C20 C21 C22 C23 -0.1(4) . .
F17 C22 C23 F18 1.2(4) . .
C21 C22 C23 F18 -178.9(2) . .
F17 C22 C23 C24 179.3(2) . .
C21 C22 C23 C24 -0.8(4) . .
F18 C23 C24 F19 1.8(4) . .
C22 C23 C24 F19 -176.4(2) . .
F18 C23 C24 C19 -178.8(2) . .
C22 C23 C24 C19 3.1(4) . .
C20 C19 C24 F19 175.3(2) . .
N3 C19 C24 F19 -0.6(4) . .
C20 C19 C24 C23 -4.2(4) . .
N3 C19 C24 C23 179.9(2) . .
C19 N3 C25 C26 -13.1(4) . .
Al1 N3 C25 C26 178.5(2) . .
C19 N3 C25 C30 168.9(2) . .
Al1 N3 C25 C30 0.6(2) . .
N3 C25 C26 F20 -5.6(4) . .
C30 C25 C26 F20 172.3(2) . .
N3 C25 C26 C27 174.4(2) . .
C30 C25 C26 C27 -7.7(4) . .
F20 C26 C27 F21 4.6(4) . .
C25 C26 C27 F21 -175.4(2) . .
F20 C26 C27 C28 -176.1(2) . .
C25 C26 C27 C28 3.9(4) . .
F21 C27 C28 F22 3.4(4) . .
C26 C27 C28 F22 -175.9(2) . .
F21 C27 C28 C29 180.0(2) . .
C26 C27 C28 C29 0.7(4) . .
Li1 F22 C28 C27 83.8(3) . .
Li1 F22 C28 C29 -92.8(3) . .
C27 C28 C29 F23 -178.4(2) . .
F22 C28 C29 F23 -1.8(3) . .
C27 C28 C29 C30 -1.2(4) . .
F22 C28 C29 C30 175.4(2) . .
F23 C29 C30 N4 -2.5(4) . .
C28 C29 C30 N4 -179.7(2) . .
F23 C29 C30 C25 174.4(2) . .
C28 C29 C30 C25 -2.8(4) . .
C31 N4 C30 C29 -24.3(4) . .
Al1 N4 C30 C29 172.6(2) . .
C31 N4 C30 C25 158.6(2) . .
Al1 N4 C30 C25 -4.4(3) . .
C26 C25 C30 C29 7.0(3) . .
N3 C25 C30 C29 -174.8(2) . .
C26 C25 C30 N4 -175.7(2) . .
N3 C25 C30 N4 2.5(3) . .
C30 N4 C31 C36 129.8(2) . .
Al1 N4 C31 C36 -69.7(3) . .
C30 N4 C31 C32 -55.1(3) . .
Al1 N4 C31 C32 105.4(2) . .
C36 C31 C32 F24 178.1(2) . .
N4 C31 C32 F24 2.8(4) . .
C36 C31 C32 C33 0.6(4) . .
N4 C31 C32 C33 -174.7(2) . .
F24 C32 C33 F25 -0.2(4) . .
C31 C32 C33 F25 177.2(2) . .
F24 C32 C33 C34 -177.7(2) . .
C31 C32 C33 C34 -0.2(4) . .
F25 C33 C34 F26 0.9(4) . .
C32 C33 C34 F26 178.4(2) . .
F25 C33 C34 C35 -178.0(2) . .
C32 C33 C34 C35 -0.5(4) . .
F26 C34 C35 F27 2.1(4) . .
C33 C34 C35 F27 -179.0(2) . .
F26 C34 C35 C36 -178.0(2) . .
C33 C34 C35 C36 0.9(4) . .
F27 C35 C36 F28 -1.3(4) . .
C34 C35 C36 F28 178.8(2) . .
F27 C35 C36 C31 179.5(2) . .
C34 C35 C36 C31 -0.4(4) . .
C32 C31 C36 F28 -179.6(2) . .
N4 C31 C36 F28 -4.1(3) . .
C32 C31 C36 C35 -0.3(4) . .
N4 C31 C36 C35 175.2(2) . .
C40 O1 C37 C38 -2.8(4) . .
Li1 O1 C37 C38 -173.0(3) . .
O1 C37 C38 C39 22.9(4) . .
C37 C38 C39 C40 -33.2(4) . .
C37 O1 C40 C39 -18.5(4) . .
Li1 O1 C40 C39 153.3(3) . .
C38 C39 C40 O1 32.1(4) . .
C44 O2 C41 C42 15.1(4) . .
Li1 O2 C41 C42 -171.7(4) . .
O2 C41 C42 C43 -38.1(5) . .
C41 C42 C43 C44 44.0(5) . .
C41 O2 C44 C43 9.5(4) . .
Li1 O2 C44 C43 -163.4(3) . .
C42 C43 C44 O2 -35.0(5) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139162416
