#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309376.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_4309376
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         'C20 H7 Al F15 N'
_chemical_formula_structural     (C6F5)3AlNHMe2
_chemical_formula_sum            'C20 H7 Al F15 N'
_chemical_formula_weight         573.25
_chemical_name_common            'Compound 2e'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.5110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.6465(5)
_cell_length_b                   13.1990(4)
_cell_length_c                   20.3427(7)
_cell_measurement_temperature    120(2)
_cell_volume                     4188.1(2)
_computing_cell_refinement       'DENZO (Otwinowski and MInor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO, COLLECT, MAXUS (Mackay et al., 1998)'
_computing_molecular_graphics    'CAMERON (Watkin, et al., 1993)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '9.091 pixels mm^1^'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Nonius Kappa CCD Area detector'
_diffrn_measurement_method       'φ and ω scans to fill the asymmetric unit'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29216
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.9272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(14)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1341
_refine_ls_number_reflns         13572
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0581P)²+0.1116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                11341
_reflns_number_total             13572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050663nsi20050429_025944_11.cif
_cod_data_source_block           03src0069
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4309376
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 1.05013(7) 0.25742(9) 0.95108(5) 0.0205(3) Uani 1 1 d . . .
N1 N 1.1385(2) 0.1618(2) 0.92626(14) 0.0228(7) Uani 1 1 d . . .
H1 H 1.1914 0.1928 0.9358 0.027 Uiso 1 1 calc R . .
F1 F 1.20675(14) 0.36304(18) 0.88580(11) 0.0328(6) Uani 1 1 d . . .
F2 F 1.21351(17) 0.5344(2) 0.81519(12) 0.0464(7) Uani 1 1 d . . .
F3 F 1.07100(19) 0.6508(2) 0.79146(12) 0.0514(8) Uani 1 1 d . . .
F4 F 0.91956(17) 0.5910(2) 0.83698(13) 0.0475(7) Uani 1 1 d . . .
F5 F 0.91351(15) 0.42195(19) 0.90983(12) 0.0365(6) Uani 1 1 d . . .
F6 F 1.22782(15) 0.2461(2) 1.04505(12) 0.0468(8) Uani 1 1 d . . .
F7 F 1.26472(16) 0.3141(2) 1.16794(12) 0.0516(8) Uani 1 1 d . . .
F8 F 1.14471(17) 0.4112(2) 1.23225(11) 0.0435(7) Uani 1 1 d . . .
F9 F 0.98032(18) 0.4235(2) 1.17720(12) 0.0458(7) Uani 1 1 d . . .
F10 F 0.93963(16) 0.3451(2) 1.05632(12) 0.0403(7) Uani 1 1 d . . .
F11 F 0.93975(15) 0.23311(19) 0.81467(10) 0.0343(6) Uani 1 1 d . . .
F12 F 0.79214(15) 0.1371(2) 0.78160(11) 0.0392(6) Uani 1 1 d . . .
F13 F 0.71136(14) 0.0318(2) 0.87400(12) 0.0373(6) Uani 1 1 d . . .
F14 F 0.77987(14) 0.02786(19) 1.00084(11) 0.0348(6) Uani 1 1 d . . .
F15 F 0.92801(14) 0.12443(19) 1.03495(11) 0.0333(6) Uani 1 1 d . . .
C1 C 1.0585(2) 0.3841(3) 0.89755(18) 0.0236(9) Uani 1 1 d . . .
C2 C 1.1328(3) 0.4167(3) 0.87305(18) 0.0249(9) Uani 1 1 d . . .
C3 C 1.1391(3) 0.5037(3) 0.83641(19) 0.0299(10) Uani 1 1 d . . .
C4 C 1.0667(3) 0.5621(4) 0.8238(2) 0.0361(11) Uani 1 1 d . . .
C5 C 0.9900(3) 0.5322(4) 0.8468(2) 0.0352(11) Uani 1 1 d . . .
C6 C 0.9886(3) 0.4456(3) 0.8835(2) 0.0281(10) Uani 1 1 d . . .
C7 C 1.0810(3) 0.2920(3) 1.04598(18) 0.0247(9) Uani 1 1 d . . .
C8 C 1.1632(3) 0.2869(3) 1.07685(19) 0.0292(10) Uani 1 1 d . . .
C9 C 1.1846(3) 0.3235(4) 1.1396(2) 0.0325(10) Uani 1 1 d . . .
C10 C 1.1237(3) 0.3701(3) 1.17292(19) 0.0313(10) Uani 1 1 d . . .
C11 C 1.0408(3) 0.3774(3) 1.1446(2) 0.0303(10) Uani 1 1 d . . .
C12 C 1.0215(3) 0.3369(3) 1.08263(19) 0.0271(10) Uani 1 1 d . . .
C13 C 0.9407(2) 0.1837(3) 0.92633(18) 0.0217(9) Uani 1 1 d . . .
C14 C 0.9020(3) 0.1821(3) 0.86304(19) 0.0240(9) Uani 1 1 d . . .
C15 C 0.8265(2) 0.1341(3) 0.84418(19) 0.0272(9) Uani 1 1 d . . .
C16 C 0.7849(3) 0.0816(3) 0.8906(2) 0.0262(9) Uani 1 1 d . . .
C17 C 0.8208(2) 0.0789(3) 0.95514(19) 0.0245(9) Uani 1 1 d . . .
C18 C 0.8964(2) 0.1289(3) 0.97118(18) 0.0233(9) Uani 1 1 d . . .
C19 C 1.1318(3) 0.1358(4) 0.85393(19) 0.0311(10) Uani 1 1 d . . .
H19A H 1.1784 0.0896 0.8447 0.047 Uiso 1 1 calc R . .
H19B H 1.1361 0.1979 0.8280 0.047 Uiso 1 1 calc R . .
H19C H 1.0765 0.1030 0.8421 0.047 Uiso 1 1 calc R . .
C20 C 1.1381(3) 0.0671(3) 0.9666(2) 0.0339(10) Uani 1 1 d . . .
H20A H 1.0838 0.0311 0.9566 0.051 Uiso 1 1 calc R . .
H20B H 1.1442 0.0846 1.0135 0.051 Uiso 1 1 calc R . .
H20C H 1.1858 0.0236 0.9560 0.051 Uiso 1 1 calc R . .
Al2 Al 0.50778(7) 0.12332(9) 0.06081(5) 0.0205(3) Uani 1 1 d . . .
N2 N 0.5984(2) 0.0183(3) 0.07140(15) 0.0255(8) Uani 1 1 d . . .
H2 H 0.6502 0.0513 0.0675 0.031 Uiso 1 1 calc R . .
F16 F 0.70490(16) 0.1967(2) 0.10347(13) 0.0435(7) Uani 1 1 d . . .
F17 F 0.76219(19) 0.3653(2) 0.16510(17) 0.0700(10) Uani 1 1 d . . .
F18 F 0.6495(2) 0.5048(2) 0.20496(16) 0.0748(11) Uani 1 1 d . . .
F19 F 0.4777(2) 0.4775(2) 0.17759(15) 0.0584(8) Uani 1 1 d . . .
F20 F 0.42029(16) 0.31050(19) 0.11142(12) 0.0375(6) Uani 1 1 d . . .
F21 F 0.42750(15) 0.14529(18) 0.20021(10) 0.0333(6) Uani 1 1 d . . .
F22 F 0.29786(15) 0.04920(19) 0.25062(10) 0.0353(6) Uani 1 1 d . . .
F23 F 0.21631(15) -0.10441(19) 0.18415(12) 0.0367(6) Uani 1 1 d . . .
F24 F 0.25523(15) -0.14886(19) 0.05830(11) 0.0334(6) Uani 1 1 d . . .
F25 F 0.38156(15) -0.04868(19) 0.00487(11) 0.0322(6) Uani 1 1 d . . .
F26 F 0.33579(14) 0.15028(19) -0.03964(11) 0.0332(6) Uani 1 1 d . . .
F27 F 0.32048(15) 0.2100(2) -0.16558(11) 0.0374(6) Uani 1 1 d . . .
F28 F 0.46073(17) 0.2477(2) -0.23071(11) 0.0410(7) Uani 1 1 d . . .
F29 F 0.62084(16) 0.23025(19) -0.16749(12) 0.0389(6) Uani 1 1 d . . .
F30 F 0.63724(14) 0.17154(19) -0.03946(11) 0.0320(6) Uani 1 1 d . . .
C21 C 0.5597(3) 0.2457(3) 0.10681(19) 0.0251(9) Uani 1 1 d . . .
C22 C 0.6457(3) 0.2645(3) 0.1204(2) 0.0329(10) Uani 1 1 d . . .
C23 C 0.6772(3) 0.3502(4) 0.1524(2) 0.0437(13) Uani 1 1 d . . .
C24 C 0.6211(4) 0.4217(4) 0.1721(2) 0.0476(14) Uani 1 1 d . . .
C25 C 0.5330(4) 0.4071(4) 0.1590(2) 0.0422(12) Uani 1 1 d . . .
C26 C 0.5061(3) 0.3209(3) 0.1261(2) 0.0302(10) Uani 1 1 d . . .
C27 C 0.4091(2) 0.0555(3) 0.09899(18) 0.0214(9) Uani 1 1 d . . .
C28 C 0.3843(2) 0.0752(3) 0.16186(18) 0.0232(9) Uani 1 1 d . . .
C29 C 0.3186(3) 0.0264(3) 0.18902(18) 0.0257(9) Uani 1 1 d . . .
C30 C 0.2760(2) -0.0507(3) 0.1555(2) 0.0251(9) Uani 1 1 d . . .
C31 C 0.2971(2) -0.0749(3) 0.0923(2) 0.0260(9) Uani 1 1 d . . .
C32 C 0.3623(2) -0.0204(3) 0.06639(19) 0.0242(9) Uani 1 1 d . . .
C33 C 0.4878(2) 0.1560(3) -0.03506(18) 0.0215(9) Uani 1 1 d . . .
C34 C 0.4097(2) 0.1673(3) -0.06980(18) 0.0243(9) Uani 1 1 d . . .
C35 C 0.3994(3) 0.1987(3) -0.13445(19) 0.0268(9) Uani 1 1 d . . .
C36 C 0.4706(3) 0.2191(3) -0.16737(18) 0.0280(10) Uani 1 1 d . . .
C37 C 0.5506(3) 0.2093(3) -0.13540(19) 0.0272(9) Uani 1 1 d . . .
C38 C 0.5573(2) 0.1795(3) -0.07035(18) 0.0226(9) Uani 1 1 d . . .
C39 C 0.5933(3) -0.0635(3) 0.0213(2) 0.0304(10) Uani 1 1 d . . .
H39A H 0.6427 -0.1087 0.0290 0.046 Uiso 1 1 calc R . .
H39B H 0.5934 -0.0337 -0.0228 0.046 Uiso 1 1 calc R . .
H39C H 0.5403 -0.1022 0.0245 0.046 Uiso 1 1 calc R . .
C40 C 0.6024(3) -0.0243(3) 0.1399(2) 0.0341(11) Uani 1 1 d . . .
H40A H 0.5496 -0.0620 0.1460 0.051 Uiso 1 1 calc R . .
H40B H 0.6085 0.0311 0.1720 0.051 Uiso 1 1 calc R . .
H40C H 0.6517 -0.0700 0.1465 0.051 Uiso 1 1 calc R . .
Al3 Al 0.51614(7) 0.76601(9) 0.55258(5) 0.0191(2) Uani 1 1 d . . .
N3 N 0.6092(2) 0.6660(2) 0.55412(15) 0.0217(7) Uani 1 1 d . . .
H3 H 0.6578 0.7004 0.5429 0.026 Uiso 1 1 calc R . .
F31 F 0.71459(14) 0.84069(18) 0.59264(11) 0.0313(6) Uani 1 1 d . . .
F32 F 0.77053(15) 1.0150(2) 0.64806(12) 0.0402(6) Uani 1 1 d . . .
F33 F 0.65719(18) 1.15406(19) 0.68691(13) 0.0467(7) Uani 1 1 d . . .
F34 F 0.48617(17) 1.1174(2) 0.66890(13) 0.0453(7) Uani 1 1 d . . .
F35 F 0.42866(14) 0.94303(18) 0.61238(11) 0.0318(6) Uani 1 1 d . . .
F36 F 0.44806(15) 0.76776(19) 0.69725(10) 0.0337(6) Uani 1 1 d . . .
F37 F 0.31863(17) 0.6687(2) 0.74651(11) 0.0410(7) Uani 1 1 d . . .
F38 F 0.22346(15) 0.53454(19) 0.67143(11) 0.0373(6) Uani 1 1 d . . .
F39 F 0.25603(14) 0.50515(18) 0.54230(11) 0.0307(6) Uani 1 1 d . . .
F40 F 0.38520(14) 0.60400(17) 0.49250(10) 0.0277(5) Uani 1 1 d . . .
F41 F 0.33953(13) 0.80198(18) 0.45536(11) 0.0293(5) Uani 1 1 d . . .
F42 F 0.32062(14) 0.87149(18) 0.33216(11) 0.0324(6) Uani 1 1 d . . .
F43 F 0.46036(15) 0.92245(19) 0.26746(11) 0.0352(6) Uani 1 1 d . . .
F44 F 0.62066(14) 0.89405(18) 0.32629(11) 0.0312(6) Uani 1 1 d . . .
F45 F 0.64048(13) 0.82331(18) 0.45135(11) 0.0277(5) Uani 1 1 d . . .
C41 C 0.5689(2) 0.8836(3) 0.60179(18) 0.0221(9) Uani 1 1 d . . .
C42 C 0.6554(2) 0.9070(3) 0.61232(18) 0.0238(9) Uani 1 1 d . . .
C43 C 0.6863(3) 0.9955(3) 0.6410(2) 0.0286(10) Uani 1 1 d . . .
C44 C 0.6292(3) 1.0659(3) 0.6608(2) 0.0316(11) Uani 1 1 d . . .
C45 C 0.5424(3) 1.0471(3) 0.6514(2) 0.0307(10) Uani 1 1 d . . .
C46 C 0.5149(2) 0.9577(3) 0.62242(19) 0.0247(9) Uani 1 1 d . . .
C47 C 0.4211(2) 0.6924(3) 0.59188(18) 0.0210(9) Uani 1 1 d . . .
C48 C 0.4010(3) 0.7044(3) 0.65632(18) 0.0251(9) Uani 1 1 d . . .
C49 C 0.3350(3) 0.6549(3) 0.68301(18) 0.0260(9) Uani 1 1 d . . .
C50 C 0.2855(2) 0.5875(3) 0.64487(19) 0.0259(10) Uani 1 1 d . . .
C51 C 0.3022(3) 0.5714(3) 0.58034(19) 0.0249(9) Uani 1 1 d . . .
C52 C 0.3697(2) 0.6241(3) 0.55591(18) 0.0209(8) Uani 1 1 d . . .
C53 C 0.4909(2) 0.8085(3) 0.45854(17) 0.0189(8) Uani 1 1 d . . .
C54 C 0.4121(2) 0.8218(3) 0.42487(18) 0.0210(9) Uani 1 1 d . . .
C55 C 0.4000(2) 0.8584(3) 0.36152(19) 0.0225(9) Uani 1 1 d . . .
C56 C 0.4704(3) 0.8837(3) 0.32845(18) 0.0243(9) Uani 1 1 d . . .
C57 C 0.5521(2) 0.8709(3) 0.35894(18) 0.0228(9) Uani 1 1 d . . .
C58 C 0.5595(2) 0.8343(3) 0.42219(18) 0.0207(9) Uani 1 1 d . . .
C59 C 0.6282(3) 0.6280(3) 0.6230(2) 0.0340(10) Uani 1 1 d . . .
H59A H 0.5777 0.5929 0.6374 0.051 Uiso 1 1 calc R . .
H59B H 0.6426 0.6853 0.6525 0.051 Uiso 1 1 calc R . .
H59C H 0.6767 0.5809 0.6242 0.051 Uiso 1 1 calc R . .
C60 C 0.5957(3) 0.5809(3) 0.5069(2) 0.0310(10) Uani 1 1 d . . .
H60A H 0.6463 0.5369 0.5100 0.046 Uiso 1 1 calc R . .
H60B H 0.5864 0.6077 0.4620 0.046 Uiso 1 1 calc R . .
H60C H 0.5453 0.5417 0.5175 0.046 Uiso 1 1 calc R . .
Al4 Al -0.04387(7) 0.39627(9) 0.56140(5) 0.0198(3) Uani 1 1 d . . .
N4 N -0.1346(2) 0.3065(2) 0.58972(15) 0.0220(7) Uani 1 1 d . . .
H4 H -0.1865 0.3404 0.5819 0.026 Uiso 1 1 calc R . .
F46 F -0.22040(15) 0.4036(2) 0.47331(12) 0.0385(6) Uani 1 1 d . . .
F47 F -0.25843(16) 0.4623(3) 0.34808(13) 0.0576(9) Uani 1 1 d . . .
F48 F -0.13271(18) 0.5320(2) 0.27512(12) 0.0507(8) Uani 1 1 d . . .
F49 F 0.03309(16) 0.5320(2) 0.32622(11) 0.0410(7) Uani 1 1 d . . .
F50 F 0.07353(15) 0.4619(2) 0.44868(11) 0.0374(6) Uani 1 1 d . . .
F51 F 0.07117(14) 0.24536(19) 0.48253(11) 0.0338(6) Uani 1 1 d . . .
F52 F 0.22246(15) 0.15751(19) 0.51711(13) 0.0395(6) Uani 1 1 d . . .
F53 F 0.29810(15) 0.1819(2) 0.64133(13) 0.0469(7) Uani 1 1 d . . .
F54 F 0.21953(16) 0.2958(2) 0.73075(12) 0.0462(7) Uani 1 1 d . . .
F55 F 0.06899(15) 0.38364(19) 0.69676(11) 0.0340(6) Uani 1 1 d . . .
F56 F 0.09256(14) 0.55926(18) 0.57452(11) 0.0323(6) Uani 1 1 d . . .
F57 F 0.10729(15) 0.73509(18) 0.64046(12) 0.0370(6) Uani 1 1 d . . .
F58 F -0.02541(17) 0.80454(18) 0.70577(12) 0.0390(6) Uani 1 1 d . . .
F59 F -0.17242(16) 0.69486(19) 0.70674(13) 0.0434(7) Uani 1 1 d . . .
F60 F -0.18478(14) 0.51324(19) 0.64493(13) 0.0400(6) Uani 1 1 d . . .
C61 C -0.0717(3) 0.4278(3) 0.46625(19) 0.0232(9) Uani 1 1 d . . .
C62 C -0.1547(2) 0.4319(3) 0.43716(19) 0.0261(9) Uani 1 1 d . . .
C63 C -0.1772(3) 0.4637(4) 0.3741(2) 0.0332(11) Uani 1 1 d . . .
C64 C -0.1129(3) 0.4974(3) 0.3364(2) 0.0325(11) Uani 1 1 d . . .
C65 C -0.0293(3) 0.4977(3) 0.36276(19) 0.0280(10) Uani 1 1 d . . .
C66 C -0.0104(3) 0.4612(3) 0.42557(19) 0.0254(9) Uani 1 1 d . . .
C67 C 0.0633(2) 0.3192(3) 0.58766(19) 0.0225(9) Uani 1 1 d . . .
C68 C 0.1064(2) 0.2600(3) 0.54487(19) 0.0254(9) Uani 1 1 d . . .
C69 C 0.1838(3) 0.2139(3) 0.5618(2) 0.0314(10) Uani 1 1 d . . .
C70 C 0.2226(3) 0.2257(3) 0.6241(2) 0.0329(11) Uani 1 1 d . . .
C71 C 0.1821(3) 0.2834(4) 0.6695(2) 0.0332(11) Uani 1 1 d . . .
C72 C 0.1057(3) 0.3282(3) 0.64998(19) 0.0261(9) Uani 1 1 d . . .
C73 C -0.0452(2) 0.5278(3) 0.60921(18) 0.0228(9) Uani 1 1 d . . .
C74 C 0.0260(2) 0.5890(3) 0.60930(18) 0.0196(8) Uani 1 1 d . . .
C75 C 0.0344(2) 0.6800(3) 0.64114(19) 0.0257(9) Uani 1 1 d . . .
C76 C -0.0329(3) 0.7163(3) 0.67406(18) 0.0242(9) Uani 1 1 d . . .
C77 C -0.1058(3) 0.6593(3) 0.67499(19) 0.0281(10) Uani 1 1 d . . .
C78 C -0.1105(3) 0.5685(3) 0.6427(2) 0.0270(9) Uani 1 1 d . . .
C79 C -0.1245(3) 0.2810(4) 0.66127(19) 0.0309(10) Uani 1 1 d . . .
H79A H -0.1736 0.2406 0.6729 0.046 Uiso 1 1 calc R . .
H79B H -0.1215 0.3436 0.6873 0.046 Uiso 1 1 calc R . .
H79C H -0.0716 0.2420 0.6707 0.046 Uiso 1 1 calc R . .
C80 C -0.1401(3) 0.2110(3) 0.5498(2) 0.0307(10) Uani 1 1 d . . .
H80A H -0.0852 0.1751 0.5552 0.046 Uiso 1 1 calc R . .
H80B H -0.1533 0.2278 0.5032 0.046 Uiso 1 1 calc R . .
H80C H -0.1855 0.1676 0.5649 0.046 Uiso 1 1 calc 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'
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
N1 Al1 C13 103.20(15) . . ?
N1 Al1 C7 105.80(15) . . ?
C13 Al1 C7 119.34(16) . . ?
N1 Al1 C1 108.56(15) . . ?
C13 Al1 C1 111.11(16) . . ?
C7 Al1 C1 108.18(16) . . ?
C20 N1 C19 110.0(3) . . ?
C20 N1 Al1 111.2(2) . . ?
C19 N1 Al1 113.6(2) . . ?
C2 C1 C6 115.0(4) . . ?
C2 C1 Al1 123.6(3) . . ?
C6 C1 Al1 121.4(3) . . ?
F1 C2 C1 120.0(4) . . ?
F1 C2 C3 116.1(4) . . ?
C1 C2 C3 123.9(4) . . ?
F2 C3 C4 119.6(4) . . ?
F2 C3 C2 122.0(4) . . ?
C4 C3 C2 118.3(4) . . ?
F3 C4 C3 120.4(4) . . ?
F3 C4 C5 119.5(4) . . ?
C3 C4 C5 120.1(4) . . ?
F4 C5 C6 121.0(4) . . ?
F4 C5 C4 120.4(4) . . ?
C6 C5 C4 118.4(4) . . ?
C5 C6 F5 117.2(4) . . ?
C5 C6 C1 124.1(4) . . ?
F5 C6 C1 118.6(4) . . ?
C12 C7 C8 114.8(4) . . ?
C12 C7 Al1 120.0(3) . . ?
C8 C7 Al1 124.7(3) . . ?
F6 C8 C9 116.4(4) . . ?
F6 C8 C7 120.2(3) . . ?
C9 C8 C7 123.3(4) . . ?
F7 C9 C10 119.6(4) . . ?
F7 C9 C8 121.0(4) . . ?
C10 C9 C8 119.4(4) . . ?
F8 C10 C9 120.0(4) . . ?
F8 C10 C11 120.2(4) . . ?
C9 C10 C11 119.7(4) . . ?
F9 C11 C12 121.0(4) . . ?
F9 C11 C10 120.0(4) . . ?
C12 C11 C10 119.0(4) . . ?
F10 C12 C7 118.7(4) . . ?
F10 C12 C11 117.5(4) . . ?
C7 C12 C11 123.7(4) . . ?
C14 C13 C18 113.6(3) . . ?
C14 C13 Al1 123.1(3) . . ?
C18 C13 Al1 123.3(3) . . ?
F11 C14 C15 116.0(3) . . ?
F11 C14 C13 118.9(3) . . ?
C15 C14 C13 125.1(4) . . ?
F12 C15 C14 121.7(4) . . ?
F12 C15 C16 119.3(4) . . ?
C14 C15 C16 119.0(4) . . ?
F13 C16 C15 121.0(3) . . ?
F13 C16 C17 120.0(4) . . ?
C15 C16 C17 119.0(4) . . ?
F14 C17 C18 121.6(3) . . ?
F14 C17 C16 119.1(3) . . ?
C18 C17 C16 119.4(4) . . ?
F15 C18 C17 116.8(3) . . ?
F15 C18 C13 119.2(3) . . ?
C17 C18 C13 124.0(3) . . ?
N2 Al2 C27 102.28(15) . . ?
N2 Al2 C33 108.22(15) . . ?
C27 Al2 C33 114.24(16) . . ?
N2 Al2 C21 104.63(15) . . ?
C27 Al2 C21 118.50(16) . . ?
C33 Al2 C21 107.94(16) . . ?
C39 N2 C40 111.2(3) . . ?
C39 N2 Al2 115.8(2) . . ?
C40 N2 Al2 109.9(2) . . ?
C26 C21 C22 114.9(4) . . ?
C26 C21 Al2 118.7(3) . . ?
C22 C21 Al2 126.4(3) . . ?
F16 C22 C21 120.6(4) . . ?
F16 C22 C23 115.9(4) . . ?
C21 C22 C23 123.5(5) . . ?
F17 C23 C24 119.1(4) . . ?
F17 C23 C22 121.5(5) . . ?
C24 C23 C22 119.4(4) . . ?
F18 C24 C23 121.0(5) . . ?
F18 C24 C25 119.4(5) . . ?
C23 C24 C25 119.6(4) . . ?
F19 C25 C26 122.2(5) . . ?
F19 C25 C24 119.8(4) . . ?
C26 C25 C24 118.0(5) . . ?
F20 C26 C25 116.8(4) . . ?
F20 C26 C21 118.5(4) . . ?
C25 C26 C21 124.6(4) . . ?
C32 C27 C28 113.7(3) . . ?
C32 C27 Al2 122.5(3) . . ?
C28 C27 Al2 123.7(3) . . ?
F21 C28 C29 116.5(3) . . ?
F21 C28 C27 119.6(3) . . ?
C29 C28 C27 123.9(4) . . ?
F22 C29 C28 120.8(4) . . ?
F22 C29 C30 119.0(4) . . ?
C28 C29 C30 120.1(4) . . ?
F23 C30 C29 120.3(4) . . ?
F23 C30 C31 120.3(4) . . ?
C29 C30 C31 119.3(4) . . ?
F24 C31 C32 121.9(4) . . ?
F24 C31 C30 120.2(4) . . ?
C32 C31 C30 117.9(4) . . ?
F25 C32 C27 119.5(3) . . ?
F25 C32 C31 115.5(3) . . ?
C27 C32 C31 125.0(4) . . ?
C34 C33 C38 114.4(3) . . ?
C34 C33 Al2 126.3(3) . . ?
C38 C33 Al2 119.1(3) . . ?
F26 C34 C35 116.0(3) . . ?
F26 C34 C33 120.1(3) . . ?
C35 C34 C33 123.9(4) . . ?
F27 C35 C36 119.8(4) . . ?
F27 C35 C34 121.0(4) . . ?
C36 C35 C34 119.2(4) . . ?
F28 C36 C35 119.3(4) . . ?
F28 C36 C37 121.0(4) . . ?
C35 C36 C37 119.8(4) . . ?
F29 C37 C36 119.9(4) . . ?
F29 C37 C38 121.3(4) . . ?
C36 C37 C38 118.7(4) . . ?
F30 C38 C37 117.7(3) . . ?
F30 C38 C33 118.3(3) . . ?
C37 C38 C33 124.0(4) . . ?
N3 Al3 C41 103.80(15) . . ?
N3 Al3 C47 103.97(15) . . ?
C41 Al3 C47 118.06(16) . . ?
N3 Al3 C53 107.06(14) . . ?
C41 Al3 C53 107.76(16) . . ?
C47 Al3 C53 114.97(16) . . ?
C60 N3 C59 111.1(3) . . ?
C60 N3 Al3 115.6(2) . . ?
C59 N3 Al3 109.4(2) . . ?
C46 C41 C42 114.0(4) . . ?
C46 C41 Al3 117.9(3) . . ?
C42 C41 Al3 127.7(3) . . ?
F31 C42 C43 116.6(3) . . ?
F31 C42 C41 119.3(4) . . ?
C43 C42 C41 124.1(4) . . ?
F32 C43 C44 119.8(4) . . ?
F32 C43 C42 121.2(4) . . ?
C44 C43 C42 118.9(4) . . ?
F33 C44 C43 120.3(4) . . ?
F33 C44 C45 119.9(4) . . ?
C43 C44 C45 119.7(4) . . ?
F34 C45 C46 121.2(4) . . ?
F34 C45 C44 119.8(4) . . ?
C46 C45 C44 119.0(4) . . ?
F35 C46 C41 118.4(4) . . ?
F35 C46 C45 117.3(4) . . ?
C41 C46 C45 124.2(4) . . ?
C52 C47 C48 114.3(3) . . ?
C52 C47 Al3 121.8(3) . . ?
C48 C47 Al3 123.9(3) . . ?
F36 C48 C49 116.2(3) . . ?
F36 C48 C47 120.0(3) . . ?
C49 C48 C47 123.8(4) . . ?
F37 C49 C48 121.3(4) . . ?
F37 C49 C50 119.1(3) . . ?
C48 C49 C50 119.5(4) . . ?
F38 C50 C51 120.1(4) . . ?
F38 C50 C49 120.1(3) . . ?
C51 C50 C49 119.8(4) . . ?
F39 C51 C50 121.1(4) . . ?
F39 C51 C52 120.7(3) . . ?
C50 C51 C52 118.1(4) . . ?
F40 C52 C47 119.4(3) . . ?
F40 C52 C51 116.1(3) . . ?
C47 C52 C51 124.5(3) . . ?
C54 C53 C58 113.7(3) . . ?
C54 C53 Al3 127.8(3) . . ?
C58 C53 Al3 118.3(3) . . ?
F41 C54 C53 119.7(3) . . ?
F41 C54 C55 115.9(3) . . ?
C53 C54 C55 124.3(4) . . ?
F42 C55 C56 119.9(3) . . ?
F42 C55 C54 120.9(4) . . ?
C56 C55 C54 119.2(3) . . ?
F43 C56 C55 120.3(3) . . ?
F43 C56 C57 119.9(3) . . ?
C55 C56 C57 119.8(3) . . ?
F44 C57 C58 122.3(3) . . ?
F44 C57 C56 119.7(3) . . ?
C58 C57 C56 118.0(3) . . ?
F45 C58 C57 116.9(3) . . ?
F45 C58 C53 118.1(3) . . ?
C57 C58 C53 125.0(4) . . ?
N4 Al4 C73 110.25(15) . . ?
N4 Al4 C61 107.61(16) . . ?
C73 Al4 C61 106.38(16) . . ?
N4 Al4 C67 102.98(15) . . ?
C73 Al4 C67 110.75(16) . . ?
C61 Al4 C67 118.70(16) . . ?
C79 N4 C80 109.6(3) . . ?
C79 N4 Al4 113.5(2) . . ?
C80 N4 Al4 111.1(2) . . ?
C66 C61 C62 113.7(4) . . ?
C66 C61 Al4 122.5(3) . . ?
C62 C61 Al4 123.2(3) . . ?
F46 C62 C63 116.1(3) . . ?
F46 C62 C61 118.7(3) . . ?
C63 C62 C61 125.1(4) . . ?
F47 C63 C62 122.2(4) . . ?
F47 C63 C64 119.6(4) . . ?
C62 C63 C64 118.2(4) . . ?
F48 C64 C65 120.3(4) . . ?
F48 C64 C63 120.0(4) . . ?
C65 C64 C63 119.7(4) . . ?
F49 C65 C64 119.5(4) . . ?
F49 C65 C66 121.1(4) . . ?
C64 C65 C66 119.3(4) . . ?
F50 C66 C65 116.7(4) . . ?
F50 C66 C61 119.3(3) . . ?
C65 C66 C61 123.9(4) . . ?
C68 C67 C72 113.6(4) . . ?
C68 C67 Al4 124.0(3) . . ?
C72 C67 Al4 122.1(3) . . ?
F51 C68 C69 117.1(4) . . ?
F51 C68 C67 119.1(3) . . ?
C69 C68 C67 123.8(4) . . ?
F52 C69 C70 119.7(4) . . ?
F52 C69 C68 120.5(4) . . ?
C70 C69 C68 119.9(4) . . ?
F53 C70 C69 120.7(4) . . ?
F53 C70 C71 120.2(4) . . ?
C69 C70 C71 119.1(4) . . ?
F54 C71 C72 121.7(4) . . ?
F54 C71 C70 119.6(4) . . ?
C72 C71 C70 118.6(4) . . ?
F55 C72 C71 115.9(4) . . ?
F55 C72 C67 119.1(3) . . ?
C71 C72 C67 125.0(4) . . ?
C74 C73 C78 113.6(4) . . ?
C74 C73 Al4 118.2(3) . . ?
C78 C73 Al4 128.1(3) . . ?
F56 C74 C75 116.8(3) . . ?
F56 C74 C73 118.8(3) . . ?
C75 C74 C73 124.4(4) . . ?
F57 C75 C74 121.2(4) . . ?
F57 C75 C76 119.6(4) . . ?
C74 C75 C76 119.2(4) . . ?
F58 C76 C77 121.0(4) . . ?
F58 C76 C75 119.9(4) . . ?
C77 C76 C75 119.1(4) . . ?
F59 C77 C78 121.3(4) . . ?
F59 C77 C76 119.4(4) . . ?
C78 C77 C76 119.3(4) . . ?
C77 C78 F60 117.6(4) . . ?
C77 C78 C73 124.4(4) . . ?
F60 C78 C73 118.0(4) . . ?
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
Al1 N1 1.967(3) . ?
Al1 C13 1.999(4) . ?
Al1 C7 2.006(4) . ?
Al1 C1 2.005(4) . ?
N1 C20 1.496(5) . ?
N1 C19 1.507(5) . ?
F1 C2 1.364(5) . ?
F2 C3 1.337(5) . ?
F3 C4 1.348(5) . ?
F4 C5 1.350(5) . ?
F5 C6 1.365(5) . ?
F6 C8 1.353(5) . ?
F7 C9 1.343(5) . ?
F8 C10 1.341(5) . ?
F9 C11 1.343(5) . ?
F10 C12 1.354(5) . ?
F11 C14 1.364(4) . ?
F12 C15 1.343(4) . ?
F13 C16 1.345(4) . ?
F14 C17 1.350(4) . ?
F15 C18 1.353(4) . ?
C1 C2 1.370(5) . ?
C1 C6 1.374(6) . ?
C2 C3 1.377(6) . ?
C3 C4 1.377(6) . ?
C4 C5 1.381(6) . ?
C5 C6 1.366(6) . ?
C7 C12 1.372(6) . ?
C7 C8 1.388(6) . ?
C8 C9 1.381(6) . ?
C9 C10 1.359(6) . ?
C10 C11 1.381(6) . ?
C11 C12 1.380(6) . ?
C13 C14 1.379(5) . ?
C13 C18 1.391(5) . ?
C14 C15 1.368(5) . ?
C15 C16 1.377(6) . ?
C16 C17 1.387(6) . ?
C17 C18 1.371(5) . ?
Al2 N2 1.983(3) . ?
Al2 C27 1.994(4) . ?
Al2 C33 1.998(4) . ?
Al2 C21 2.006(4) . ?
N2 C39 1.482(5) . ?
N2 C40 1.500(5) . ?
F16 C22 1.352(5) . ?
F17 C23 1.349(5) . ?
F18 C24 1.341(5) . ?
F19 C25 1.344(6) . ?
F20 C26 1.360(5) . ?
F21 C28 1.356(4) . ?
F22 C29 1.353(4) . ?
F23 C30 1.342(4) . ?
F24 C31 1.338(4) . ?
F25 C32 1.362(4) . ?
F26 C34 1.369(4) . ?
F27 C35 1.351(4) . ?
F28 C36 1.340(4) . ?
F29 C37 1.351(5) . ?
F30 C38 1.359(4) . ?
C21 C26 1.376(6) . ?
C21 C22 1.375(6) . ?
C22 C23 1.377(7) . ?
C23 C24 1.370(8) . ?
C24 C25 1.397(7) . ?
C25 C26 1.369(6) . ?
C27 C32 1.381(5) . ?
C27 C28 1.390(5) . ?
C28 C29 1.366(6) . ?
C29 C30 1.369(6) . ?
C30 C31 1.390(6) . ?
C31 C32 1.384(6) . ?
C33 C34 1.371(5) . ?
C33 C38 1.384(5) . ?
C34 C35 1.376(5) . ?
C35 C36 1.371(6) . ?
C36 C37 1.370(6) . ?
C37 C38 1.377(5) . ?
Al3 N3 1.963(3) . ?
Al3 C41 1.990(4) . ?
Al3 C47 1.995(4) . ?
Al3 C53 2.003(4) . ?
N3 C60 1.483(5) . ?
N3 C59 1.496(5) . ?
F31 C42 1.358(5) . ?
F32 C43 1.340(4) . ?
F33 C44 1.339(5) . ?
F34 C45 1.345(5) . ?
F35 C46 1.363(4) . ?
F36 C48 1.356(4) . ?
F37 C49 1.349(4) . ?
F38 C50 1.343(4) . ?
F39 C51 1.341(4) . ?
F40 C52 1.357(4) . ?
F41 C54 1.361(4) . ?
F42 C55 1.347(4) . ?
F43 C56 1.340(4) . ?
F44 C57 1.340(4) . ?
F45 C58 1.364(4) . ?
C41 C46 1.379(6) . ?
C41 C42 1.389(5) . ?
C42 C43 1.376(6) . ?
C43 C44 1.371(6) . ?
C44 C45 1.379(6) . ?
C45 C46 1.373(6) . ?
C47 C52 1.380(5) . ?
C47 C48 1.381(5) . ?
C48 C49 1.370(5) . ?
C49 C50 1.378(6) . ?
C50 C51 1.375(6) . ?
C51 C52 1.388(5) . ?
C53 C54 1.375(5) . ?
C53 C58 1.392(5) . ?
C54 C55 1.375(5) . ?
C55 C56 1.376(6) . ?
C56 C57 1.387(5) . ?
C57 C58 1.371(5) . ?
Al4 N4 1.969(3) . ?
Al4 C73 1.991(4) . ?
Al4 C61 1.994(4) . ?
Al4 C67 1.998(4) . ?
N4 C79 1.490(5) . ?
N4 C80 1.498(5) . ?
F46 C62 1.363(4) . ?
F47 C63 1.338(5) . ?
F48 C64 1.341(5) . ?
F49 C65 1.351(4) . ?
F50 C66 1.360(5) . ?
F51 C68 1.356(4) . ?
F52 C69 1.354(5) . ?
F53 C70 1.337(4) . ?
F54 C71 1.344(5) . ?
F55 C72 1.363(4) . ?
F56 C74 1.362(4) . ?
F57 C75 1.354(5) . ?
F58 C76 1.332(4) . ?
F59 C77 1.353(5) . ?
F60 C78 1.376(5) . ?
C61 C66 1.386(5) . ?
C61 C62 1.385(5) . ?
C62 C63 1.369(6) . ?
C63 C64 1.385(6) . ?
C64 C65 1.374(6) . ?
C65 C66 1.376(6) . ?
C67 C68 1.384(5) . ?
C67 C72 1.389(5) . ?
C68 C69 1.375(6) . ?
C69 C70 1.371(6) . ?
C70 C71 1.389(6) . ?
C71 C72 1.363(6) . ?
C73 C74 1.376(5) . ?
C73 C78 1.381(5) . ?
C74 C75 1.366(6) . ?
C75 C76 1.377(6) . ?
C76 C77 1.367(6) . ?
C77 C78 1.366(6) . ?
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 F26 0.93 2.34 3.114(4) 140.0 1_656
N1 H1 F6 0.93 2.36 2.916(4) 118.2 .
N1 H1 F1 0.93 2.49 3.001(4) 115.2 .
N2 H2 F16 0.93 2.20 2.929(4) 134.3 .
N2 H2 F14 0.93 2.55 3.283(4) 136.5 1_554
N3 H3 F31 0.93 2.26 2.906(4) 126.2 .
N3 H3 F52 0.93 2.38 3.107(4) 134.6 2_656
N3 H3 F45 0.93 2.47 3.013(4) 117.6 .
N4 H4 F46 0.93 2.38 2.925(4) 117.1 .
N4 H4 F41 0.93 2.51 3.266(4) 139.0 2_546
N4 H4 F60 0.93 2.62 3.076(4) 111.2 .
