#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:43:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179259 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/79/4317931.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_4317931
loop_
_publ_author_name
'N. Dastagiri Reddy'
'Herbert W. Roesky'
'Mathias Noltemeyer'
'Hans-Georg Schmidt'
_publ_section_title
;
 Reactions of AlH3.NMe3 with Nitriles: Structural Characterization and
 Substitution Reactions of Hexameric Aluminum Imides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2374
_journal_page_last               2378
_journal_paper_doi               10.1021/ic011101g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C53.25 H48 Al6 F18 N6'
_chemical_formula_weight         1275.86
_chemical_melting_point          240
_chemical_name_systematic
;
  compound 3
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.11(7)
_cell_angle_beta                 102.23(4)
_cell_angle_gamma                106.79(3)
_cell_formula_units_Z            4
_cell_length_a                   17.527(11)
_cell_length_b                   18.894(12)
_cell_length_c                   19.246(15)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     5867(7)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'STOE AED2'
_diffrn_measurement_method       'profile fit'
_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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17020
_diffrn_reflns_theta_full        22.20
_diffrn_reflns_theta_max         22.20
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  '90 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9400
_exptl_absorpt_correction_T_min  0.8185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2598
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.760
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.429
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1497
_refine_ls_number_reflns         14183
_refine_ls_number_restraints     1044
_refine_ls_restrained_S_all      1.382
_refine_ls_R_factor_all          0.1637
_refine_ls_R_factor_gt           0.1125
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3108
_refine_ls_wR_factor_ref         0.3831
_reflns_number_gt                8772
_reflns_number_total             14183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011101g_2.cif
_cod_data_source_block           roe985a
_cod_database_code               4317931
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.38073(14) -0.00404(13) 0.43918(13) 0.0301(6) Uani 1 1 d DU . .
H1 H 0.323(3) -0.005(6) 0.409(4) 0.082(11) Uiso 1 1 d D . .
N1 N 0.4161(4) -0.0866(3) 0.4166(3) 0.0300(15) Uani 1 1 d U . .
C1 C 0.3560(5) -0.1482(4) 0.3557(4) 0.040(2) Uani 1 1 d U . .
H1A H 0.3682 -0.1957 0.3604 0.047 Uiso 1 1 calc R . .
H1B H 0.2994 -0.1558 0.3612 0.047 Uiso 1 1 calc R . .
Al2 Al 0.42167(14) -0.10539(13) 0.51548(13) 0.0295(6) Uani 1 1 d DU . .
H2 H 0.381(5) -0.154(3) 0.524(5) 0.082(11) Uiso 1 1 d D . .
N2 N 0.3945(4) -0.0175(4) 0.5412(3) 0.0287(15) Uani 1 1 d U . .
C2 C 0.3210(5) -0.0293(5) 0.5719(4) 0.040(2) Uani 1 1 d U . .
H2A H 0.2746 -0.0715 0.5403 0.049 Uiso 1 1 calc R . .
H2B H 0.3041 0.0164 0.5727 0.049 Uiso 1 1 calc R . .
Al3 Al 0.47199(15) 0.08047(13) 0.56852(13) 0.0308(6) Uani 1 1 d DU . .
H3 H 0.465(6) 0.119(4) 0.608(4) 0.082(11) Uiso 1 1 d D . .
N3 N 0.4652(4) 0.0908(3) 0.4674(3) 0.0308(15) Uani 1 1 d U . .
C3 C 0.4374(5) 0.1545(4) 0.4431(4) 0.036(2) Uani 1 1 d U . .
H3A H 0.4778 0.2023 0.4718 0.044 Uiso 1 1 calc R . .
H3B H 0.3840 0.1502 0.4546 0.044 Uiso 1 1 calc R . .
Al4 Al 0.05020(15) -0.06908(13) -0.06028(13) 0.0300(6) Uani 1 1 d DU . .
H4 H 0.085(5) -0.094(5) -0.086(5) 0.082(11) Uiso 1 1 d D . .
N4 N 0.1159(4) 0.0332(3) -0.0256(3) 0.0294(15) Uani 1 1 d U . .
C4 C 0.1970(5) 0.0567(5) -0.0465(5) 0.041(2) Uani 1 1 d U . .
H4A H 0.2315 0.1066 -0.0176 0.049 Uiso 1 1 calc R . .
H4B H 0.2265 0.0204 -0.0345 0.049 Uiso 1 1 calc R . .
Al5 Al 0.07118(14) 0.11081(13) -0.00735(13) 0.0305(6) Uani 1 1 d DU . .
H5 H 0.1041 0.1629 -0.0102 0.037 Uiso 1 1 calc RD . .
N5 N 0.0648(4) 0.0882(3) 0.0892(3) 0.0286(15) Uani 1 1 d U . .
C5 C 0.1087(6) 0.1505(4) 0.1546(5) 0.042(2) Uani 1 1 d U . .
H5A H 0.1665 0.1734 0.1527 0.050 Uiso 1 1 calc R . .
H5B H 0.0819 0.1900 0.1518 0.050 Uiso 1 1 calc R . .
C5A C -0.0156(10) 0.2316(8) 0.4548(6) 0.103(5) Uani 1 1 d U . .
H5AA H 0.0363 0.2201 0.4667 0.155 Uiso 1 1 calc R . .
H5AB H -0.0612 0.1881 0.4571 0.155 Uiso 1 1 calc R . .
H5AC H -0.0123 0.2749 0.4896 0.155 Uiso 1 1 calc R . .
Al6 Al 0.11677(14) 0.01513(13) 0.07335(13) 0.0302(6) Uani 1 1 d DU . .
H6 H 0.1713 0.0219 0.1071 0.036 Uiso 1 1 calc RD . .
N6 N 0.0442(4) -0.0835(3) 0.0391(3) 0.0305(16) Uani 1 1 d U . .
C6 C 0.0751(5) -0.1442(5) 0.0661(4) 0.035(2) Uani 1 1 d U . .
H6A H 0.1315 -0.1356 0.0597 0.041 Uiso 1 1 calc R . .
H6B H 0.0397 -0.1930 0.0356 0.041 Uiso 1 1 calc R . .
Al7 Al 0.74659(14) 0.39734(13) 0.28381(13) 0.0316(6) Uani 1 1 d DU . .
H7 H 0.737(6) 0.346(3) 0.301(5) 0.082(11) Uiso 1 1 d D . .
N7 N 0.8447(4) 0.4778(4) 0.3258(3) 0.0296(15) Uani 1 1 d U . .
C7 C 0.9099(5) 0.4596(6) 0.3790(4) 0.041(2) Uani 1 1 d U . .
H7A H 0.9607 0.5036 0.3928 0.049 Uiso 1 1 calc R . .
H7B H 0.9228 0.4171 0.3550 0.049 Uiso 1 1 calc R . .
Al8 Al 0.84960(15) 0.57922(14) 0.33820(13) 0.0344(6) Uani 1 1 d DU . .
H8 H 0.904(3) 0.608(5) 0.377(4) 0.082(11) Uiso 1 1 d D . .
N8 N 0.7471(4) 0.5967(4) 0.3203(4) 0.0349(16) Uani 1 1 d U . .
C8 C 0.7447(7) 0.6620(5) 0.3696(5) 0.054(3) Uani 1 1 d U . .
H8A H 0.6949 0.6749 0.3483 0.065 Uiso 1 1 calc R . .
H8B H 0.7932 0.7056 0.3713 0.065 Uiso 1 1 calc R . .
Al9 Al 0.85996(14) 0.48481(14) 0.22780(13) 0.0325(6) Uani 1 1 d DU . .
H9 H 0.916(3) 0.481(6) 0.220(5) 0.082(11) Uiso 1 1 d D . .
N9 N 0.8551(4) 0.5843(4) 0.2371(4) 0.0342(16) Uani 1 1 d U . .
C9 C 0.9279(5) 0.6404(5) 0.2240(4) 0.041(2) Uani 1 1 d U . .
H9A H 0.9787 0.6356 0.2543 0.049 Uiso 1 1 calc R . .
H9B H 0.9263 0.6916 0.2394 0.049 Uiso 1 1 calc R . .
Al10 Al 0.75776(15) 0.61003(13) 0.22229(13) 0.0327(6) Uani 1 1 d DU . .
H10 H 0.764(6) 0.663(3) 0.209(5) 0.082(11) Uiso 1 1 d D . .
N10 N 0.6591(4) 0.5300(4) 0.1801(4) 0.0339(17) Uani 1 1 d U . .
C10 C 0.5938(6) 0.5497(6) 0.1287(5) 0.050(3) Uani 1 1 d U . .
H10A H 0.5858 0.5953 0.1521 0.060 Uiso 1 1 calc R . .
H10B H 0.5410 0.5081 0.1183 0.060 Uiso 1 1 calc R . .
C11 C 0.3588(5) -0.1317(4) 0.2814(4) 0.0333(19) Uani 1 1 d U . .
F11 F 0.2914(4) -0.0936(5) 0.0297(3) 0.093(2) Uani 1 1 d U . .
Al11 Al 0.65438(14) 0.42771(13) 0.16734(13) 0.0333(6) Uani 1 1 d DU . .
H11 H 0.606(4) 0.389(4) 0.126(4) 0.082(11) Uiso 1 1 d D . .
N11 N 0.7577(4) 0.4110(3) 0.1862(4) 0.0338(16) Uani 1 1 d U . .
C12 C 0.4055(5) -0.1588(5) 0.2427(5) 0.043(2) Uani 1 1 d U . .
H12A H 0.4359 -0.1892 0.2630 0.051 Uiso 1 1 calc R . .
F12 F 0.3972(4) -0.1233(3) 0.0335(3) 0.0675(17) Uani 1 1 d U . .
Al12 Al 0.64425(14) 0.52197(14) 0.27821(14) 0.0338(6) Uani 1 1 d DU . .
H12 H 0.591(4) 0.534(6) 0.284(5) 0.082(11) Uiso 1 1 d D . .
N12 N 0.6490(4) 0.4230(3) 0.2690(3) 0.0292(15) Uani 1 1 d U . .
C13 C 0.4088(6) -0.1425(5) 0.1753(5) 0.049(2) Uani 1 1 d U . .
H13A H 0.4419 -0.1611 0.1497 0.059 Uiso 1 1 calc R . .
F13 F 0.4083(6) -0.0115(3) 0.0732(3) 0.103(3) Uani 1 1 d U . .
C14 C 0.3640(5) -0.0992(4) 0.1447(4) 0.0332(19) Uani 1 1 d U . .
C15 C 0.3171(5) -0.0719(5) 0.1820(5) 0.038(2) Uani 1 1 d U . .
H15A H 0.2863 -0.0421 0.1610 0.046 Uiso 1 1 calc R . .
C16 C 0.3144(5) -0.0877(5) 0.2507(5) 0.038(2) Uani 1 1 d U . .
H16A H 0.2822 -0.0683 0.2766 0.046 Uiso 1 1 calc R . .
C17 C 0.3661(6) -0.0818(5) 0.0711(5) 0.046(2) Uani 1 1 d U . .
C21 C 0.3388(5) -0.0465(5) 0.6489(5) 0.038(2) Uani 1 1 d U . .
F21 F 0.4236(5) -0.1402(6) 0.8747(5) 0.144(4) Uani 1 1 d U . .
C22 C 0.3793(6) 0.0103(5) 0.7098(5) 0.046(2) Uani 1 1 d U . .
H22A H 0.3977 0.0612 0.7039 0.055 Uiso 1 1 calc R . .
F22 F 0.4055(7) -0.0402(5) 0.9129(4) 0.137(4) Uani 1 1 d U . .
C23 C 0.3926(6) -0.0072(5) 0.7778(5) 0.052(2) Uani 1 1 d U . .
H23A H 0.4208 0.0321 0.8182 0.063 Uiso 1 1 calc R . .
F23 F 0.3045(4) -0.1379(4) 0.8726(3) 0.083(2) Uani 1 1 d U . .
C24 C 0.3667(6) -0.0790(5) 0.7889(5) 0.048(2) Uani 1 1 d U . .
C25 C 0.3277(6) -0.1371(5) 0.7279(5) 0.050(3) Uani 1 1 d U . .
H25A H 0.3101 -0.1878 0.7347 0.060 Uiso 1 1 calc R . .
C26 C 0.3150(5) -0.1215(5) 0.6598(5) 0.046(2) Uani 1 1 d U . .
H26A H 0.2899 -0.1613 0.6194 0.055 Uiso 1 1 calc R . .
C27 C 0.3758(7) -0.0987(6) 0.8626(6) 0.063(3) Uani 1 1 d U . .
C31 C 0.4273(4) 0.1592(4) 0.3640(4) 0.0275(18) Uani 1 1 d U . .
F31 F 0.3939(5) 0.1260(4) 0.0987(3) 0.080(2) Uani 1 1 d U . .
C32 C 0.4477(5) 0.1117(5) 0.3150(5) 0.045(2) Uani 1 1 d U . .
H32A H 0.4688 0.0736 0.3309 0.054 Uiso 1 1 calc R . .
F32 F 0.3163(3) 0.1897(3) 0.1156(3) 0.0656(16) Uani 1 1 d U . .
C33 C 0.4372(5) 0.1202(5) 0.2447(5) 0.039(2) Uani 1 1 d U . .
H33A H 0.4527 0.0889 0.2121 0.047 Uiso 1 1 calc R . .
F33 F 0.4423(4) 0.2449(4) 0.1324(3) 0.084(2) Uani 1 1 d U . .
C34 C 0.4041(5) 0.1741(4) 0.2198(5) 0.034(2) Uani 1 1 d U . .
C35 C 0.3839(5) 0.2205(4) 0.2668(4) 0.035(2) Uani 1 1 d U . .
H35A H 0.3618 0.2578 0.2501 0.042 Uiso 1 1 calc R . .
C36 C 0.3959(5) 0.2133(4) 0.3395(5) 0.035(2) Uani 1 1 d U . .
H36A H 0.3821 0.2460 0.3721 0.042 Uiso 1 1 calc R . .
C37 C 0.3911(6) 0.1828(5) 0.1428(5) 0.045(2) Uani 1 1 d U . .
C41 C 0.1868(5) 0.0606(5) -0.1246(5) 0.038(2) Uani 1 1 d U . .
F41 F 0.1432(5) 0.0093(5) -0.3913(3) 0.106(3) Uani 1 1 d U . .
C42 C 0.1942(6) 0.0047(5) -0.1710(5) 0.047(2) Uani 1 1 d U . .
H42A H 0.2041 -0.0377 -0.1532 0.056 Uiso 1 1 calc R . .
F42 F 0.2352(5) 0.1116(4) -0.3592(4) 0.100(2) Uani 1 1 d U . .
C43 C 0.1875(6) 0.0083(5) -0.2438(5) 0.054(3) Uani 1 1 d U . .
H43A H 0.1955 -0.0300 -0.2748 0.064 Uiso 1 1 calc R . .
F43 F 0.1126(7) 0.1084(7) -0.3735(4) 0.162(5) Uani 1 1 d U . .
C44 C 0.1692(5) 0.0682(5) -0.2709(5) 0.044(2) Uani 1 1 d U . .
C45 C 0.1625(6) 0.1244(5) -0.2251(5) 0.050(2) Uani 1 1 d U . .
H45A H 0.1511 0.1661 -0.2431 0.059 Uiso 1 1 calc R . .
C46 C 0.1723(6) 0.1215(5) -0.1522(5) 0.049(2) Uani 1 1 d U . .
H46A H 0.1690 0.1621 -0.1206 0.058 Uiso 1 1 calc R . .
C47 C 0.1635(7) 0.0754(7) -0.3472(6) 0.069(3) Uani 1 1 d U . .
C51 C 0.1086(5) 0.1247(4) 0.2255(4) 0.0335(19) Uani 1 1 d U . .
F51 F 0.0812(6) 0.0967(5) 0.4706(4) 0.118(3) Uani 1 1 d U . .
C52 C 0.0433(6) 0.1201(5) 0.2572(4) 0.043(2) Uani 1 1 d U . .
H52A H -0.0033 0.1316 0.2323 0.051 Uiso 1 1 calc R . .
F52 F 0.1905(6) 0.0831(6) 0.4759(4) 0.126(3) Uani 1 1 d U . .
C53 C 0.0447(6) 0.0994(5) 0.3238(5) 0.053(3) Uani 1 1 d U . .
H53A H -0.0002 0.0970 0.3448 0.063 Uiso 1 1 calc R . .
F53 F 0.0844(9) -0.0085(5) 0.4308(4) 0.194(6) Uani 1 1 d U . .
C54 C 0.1118(6) 0.0822(5) 0.3595(5) 0.042(2) Uani 1 1 d U . .
C55 C 0.1774(5) 0.0851(5) 0.3295(4) 0.041(2) Uani 1 1 d U . .
H55A H 0.2231 0.0719 0.3539 0.049 Uiso 1 1 calc R . .
C56 C 0.1752(5) 0.1074(5) 0.2637(5) 0.042(2) Uani 1 1 d U . .
H56A H 0.2211 0.1112 0.2437 0.051 Uiso 1 1 calc R . .
C57 C 0.1150(7) 0.0619(5) 0.4331(5) 0.054(3) Uani 1 1 d U . .
C61 C 0.0776(4) -0.1501(4) 0.1442(4) 0.0279(18) Uani 1 1 d U . .
F61 F 0.1570(4) -0.1417(4) 0.4083(3) 0.097(3) Uani 1 1 d U . .
C62 C 0.0496(5) -0.1070(5) 0.1895(4) 0.037(2) Uani 1 1 d U . .
H62A H 0.0282 -0.0698 0.1715 0.045 Uiso 1 1 calc R . .
F62 F 0.0266(4) -0.1672(4) 0.3869(3) 0.087(2) Uani 1 1 d U . .
C63 C 0.0521(5) -0.1168(5) 0.2601(5) 0.039(2) Uani 1 1 d U . .
H63A H 0.0321 -0.0869 0.2900 0.047 Uiso 1 1 calc R . .
F63 F 0.0785(5) -0.2531(3) 0.3695(3) 0.080(2) Uani 1 1 d U . .
C64 C 0.0839(5) -0.1702(4) 0.2868(4) 0.033(2) Uani 1 1 d U . .
C65 C 0.1131(5) -0.2145(5) 0.2421(5) 0.039(2) Uani 1 1 d U . .
H65A H 0.1350 -0.2513 0.2603 0.046 Uiso 1 1 calc R . .
C66 C 0.1096(5) -0.2039(4) 0.1712(5) 0.035(2) Uani 1 1 d U . .
H66A H 0.1292 -0.2337 0.1410 0.043 Uiso 1 1 calc R . .
C67 C 0.0872(5) -0.1821(5) 0.3616(5) 0.042(2) Uani 1 1 d U . .
C71 C 0.8847(5) 0.4393(5) 0.4470(5) 0.040(2) Uani 1 1 d U . .
F71 F 0.7721(4) 0.3146(4) 0.6348(3) 0.0790(19) Uani 1 1 d U . .
C72 C 0.8610(6) 0.3668(5) 0.4580(5) 0.049(2) Uani 1 1 d U . .
H72A H 0.8605 0.3281 0.4219 0.059 Uiso 1 1 calc R . .
F72 F 0.7783(5) 0.4278(4) 0.6648(4) 0.085(2) Uani 1 1 d U . .
C73 C 0.8383(6) 0.3474(5) 0.5183(5) 0.049(2) Uani 1 1 d U . .
H73A H 0.8213 0.2962 0.5237 0.058 Uiso 1 1 calc R . .
F73 F 0.8844(4) 0.3955(4) 0.6934(3) 0.0756(19) Uani 1 1 d U . .
C74 C 0.8402(5) 0.4039(5) 0.5723(5) 0.038(2) Uani 1 1 d U . .
C75 C 0.8643(5) 0.4783(5) 0.5632(4) 0.039(2) Uani 1 1 d U . .
H75A H 0.8653 0.5170 0.5996 0.046 Uiso 1 1 calc R . .
C76 C 0.8869(5) 0.4957(5) 0.5008(5) 0.043(2) Uani 1 1 d U . .
H76A H 0.9041 0.5467 0.4947 0.052 Uiso 1 1 calc R . .
C77 C 0.8183(6) 0.3866(5) 0.6414(5) 0.047(2) Uani 1 1 d U . .
C81 C 0.7441(5) 0.6513(5) 0.4461(5) 0.039(2) Uani 1 1 d U . .
F81 F 0.6700(4) 0.6164(6) 0.6767(4) 0.109(3) Uani 1 1 d U . .
C82 C 0.7247(5) 0.5810(5) 0.4665(5) 0.042(2) Uani 1 1 d U . .
H82A H 0.7124 0.5369 0.4318 0.051 Uiso 1 1 calc R . .
F82 F 0.7774(5) 0.5851(4) 0.6900(3) 0.084(2) Uani 1 1 d U . .
C83 C 0.7235(5) 0.5756(5) 0.5379(5) 0.044(2) Uani 1 1 d U . .
H83A H 0.7087 0.5274 0.5513 0.053 Uiso 1 1 calc R . .
F83 F 0.7846(6) 0.6970(4) 0.7123(4) 0.106(3) Uani 1 1 d U . .
C84 C 0.7431(5) 0.6381(5) 0.5888(5) 0.043(2) Uani 1 1 d U . .
C85 C 0.7627(6) 0.7083(5) 0.5681(5) 0.054(3) Uani 1 1 d U . .
H85A H 0.7764 0.7524 0.6031 0.065 Uiso 1 1 calc R . .
C86 C 0.7623(6) 0.7143(5) 0.4981(5) 0.051(3) Uani 1 1 d U . .
H86A H 0.7748 0.7625 0.4848 0.062 Uiso 1 1 calc R . .
C87 C 0.7416(6) 0.6321(6) 0.6647(5) 0.049(2) Uani 1 1 d U . .
C91 C 0.9320(5) 0.6316(5) 0.1456(4) 0.036(2) Uani 1 1 d U . .
F91 F 1.0139(8) 0.6896(5) -0.0740(5) 0.176(5) Uani 1 1 d U . .
C92 C 0.9894(5) 0.6010(5) 0.1243(5) 0.043(2) Uani 1 1 d U . .
H92A H 1.0222 0.5818 0.1584 0.052 Uiso 1 1 calc R . .
F92 F 0.8984(6) 0.6175(7) -0.1194(4) 0.143(4) Uani 1 1 d U . .
C93 C 0.9987(5) 0.5983(5) 0.0548(5) 0.044(2) Uani 1 1 d U . .
H93A H 1.0387 0.5785 0.0416 0.053 Uiso 1 1 calc R . .
F93 F 0.9916(7) 0.5768(5) -0.0911(4) 0.137(4) Uani 1 1 d U . .
C94 C 0.9500(6) 0.6245(5) 0.0044(5) 0.044(2) Uani 1 1 d U . .
C95 C 0.8913(6) 0.6517(5) 0.0235(5) 0.048(2) Uani 1 1 d U . .
H95A H 0.8561 0.6673 -0.0119 0.057 Uiso 1 1 calc R . .
C96 C 0.8825(5) 0.6569(5) 0.0931(5) 0.043(2) Uani 1 1 d U . .
H96A H 0.8429 0.6776 0.1057 0.051 Uiso 1 1 calc R . .
C97 C 0.9636(7) 0.6254(6) -0.0685(6) 0.057(3) Uani 1 1 d U . .
C101 C 0.6162(5) 0.5636(5) 0.0577(4) 0.037(2) Uani 1 1 d U . .
F101 F 0.6098(4) 0.6105(5) -0.1884(3) 0.100(3) Uani 1 1 d U . .
C102 C 0.6420(6) 0.6372(5) 0.0449(4) 0.047(2) Uani 1 1 d U . .
H10C H 0.6459 0.6775 0.0809 0.056 Uiso 1 1 calc R . .
F102 F 0.7311(5) 0.6732(4) -0.1363(4) 0.089(2) Uani 1 1 d U . .
C103 C 0.6620(7) 0.6525(6) -0.0188(5) 0.056(3) Uani 1 1 d U . .
H10D H 0.6790 0.7026 -0.0271 0.068 Uiso 1 1 calc R . .
F103 F 0.7033(5) 0.5570(4) -0.1701(4) 0.096(3) Uani 1 1 d U . .
C104 C 0.6565(6) 0.5933(5) -0.0699(5) 0.047(2) Uani 1 1 d U . .
C105 C 0.6296(5) 0.5203(5) -0.0600(5) 0.048(2) Uani 1 1 d U . .
H10E H 0.6237 0.4797 -0.0966 0.058 Uiso 1 1 calc R . .
C106 C 0.6111(5) 0.5076(5) 0.0055(4) 0.039(2) Uani 1 1 d U . .
H10F H 0.5942 0.4574 0.0137 0.047 Uiso 1 1 calc R . .
C107 C 0.6754(7) 0.6076(6) -0.1415(5) 0.055(3) Uani 1 1 d U . .
C110 C 0.7610(6) 0.3457(5) 0.1375(5) 0.043(2) Uani 1 1 d U . .
H11A H 0.7118 0.3023 0.1343 0.052 Uiso 1 1 calc R . .
H11B H 0.8100 0.3323 0.1598 0.052 Uiso 1 1 calc R . .
C111 C 0.7647(5) 0.3579(4) 0.0611(4) 0.0320(19) Uani 1 1 d U . .
F111 F 0.7831(6) 0.3246(4) -0.1930(3) 0.098(3) Uani 1 1 d U . .
C112 C 0.7766(5) 0.4275(5) 0.0393(5) 0.041(2) Uani 1 1 d U . .
H11C H 0.7813 0.4704 0.0726 0.049 Uiso 1 1 calc R . .
F112 F 0.8250(5) 0.4404(4) -0.1626(4) 0.107(3) Uani 1 1 d U . .
C113 C 0.7814(5) 0.4342(5) -0.0300(4) 0.036(2) Uani 1 1 d U . .
H11D H 0.7932 0.4825 -0.0430 0.043 Uiso 1 1 calc R . .
F113 F 0.6988(4) 0.3845(5) -0.1929(3) 0.099(3) Uani 1 1 d U . .
C114 C 0.7695(5) 0.3721(5) -0.0816(4) 0.034(2) Uani 1 1 d U . .
C115 C 0.7577(5) 0.3024(5) -0.0601(5) 0.045(2) Uani 1 1 d U . .
H11E H 0.7508 0.2593 -0.0940 0.054 Uiso 1 1 calc R . .
C116 C 0.7559(6) 0.2959(5) 0.0110(5) 0.043(2) Uani 1 1 d U . .
H11F H 0.7486 0.2483 0.0254 0.052 Uiso 1 1 calc R . .
C117 C 0.7676(6) 0.3785(6) -0.1569(6) 0.054(3) Uani 1 1 d U . .
C120 C 0.5758(5) 0.3645(5) 0.2809(5) 0.044(2) Uani 1 1 d U . .
H12B H 0.5782 0.3139 0.2647 0.053 Uiso 1 1 calc R . .
H12C H 0.5245 0.3691 0.2511 0.053 Uiso 1 1 calc R . .
C121 C 0.5727(5) 0.3726(4) 0.3605(5) 0.035(2) Uani 1 1 d U . .
F121 F 0.4653(6) 0.3575(8) 0.5763(5) 0.165(5) Uani 1 1 d U . .
C122 C 0.6184(5) 0.3436(5) 0.4090(5) 0.044(2) Uani 1 1 d U . .
H12D H 0.6557 0.3208 0.3946 0.053 Uiso 1 1 calc R . .
F122 F 0.5716(6) 0.3333(5) 0.6102(4) 0.124(3) Uani 1 1 d U . .
C123 C 0.6103(6) 0.3473(5) 0.4817(5) 0.049(2) Uani 1 1 d U . .
H12E H 0.6436 0.3290 0.5161 0.059 Uiso 1 1 calc R . .
F123 F 0.5761(8) 0.4428(5) 0.6170(5) 0.154(4) Uani 1 1 d U . .
C124 C 0.5537(5) 0.3778(5) 0.5011(5) 0.042(2) Uani 1 1 d U . .
C125 C 0.5085(5) 0.4074(5) 0.4513(5) 0.048(2) Uani 1 1 d U . .
H12F H 0.4701 0.4291 0.4649 0.057 Uiso 1 1 calc R . .
C126 C 0.5185(5) 0.4060(5) 0.3822(5) 0.040(2) Uani 1 1 d U . .
H12G H 0.4882 0.4280 0.3490 0.048 Uiso 1 1 calc R . .
C127 C 0.5404(7) 0.3777(6) 0.5737(6) 0.054(3) Uani 1 1 d U . .
C311 C -0.0302(5) 0.2500(4) 0.3787(3) 0.076(3) Uani 1 1 d GU . .
C312 C 0.0295(4) 0.3067(4) 0.3615(5) 0.082(4) Uani 1 1 d GU . .
H31A H 0.0792 0.3349 0.3976 0.098 Uiso 1 1 d G . .
C313 C 0.0175(5) 0.3226(4) 0.2919(6) 0.128(6) Uani 1 1 d GU . .
H31B H 0.0588 0.3617 0.2800 0.154 Uiso 1 1 d G . .
C314 C -0.0544(6) 0.2818(6) 0.2396(4) 0.088(4) Uani 1 1 d GU . .
H31C H -0.0627 0.2927 0.1915 0.106 Uiso 1 1 d G . .
C315 C -0.1142(5) 0.2250(5) 0.2568(4) 0.086(4) Uani 1 1 d GU . .
H31D H -0.1638 0.1968 0.2207 0.103 Uiso 1 1 d G . .
C316 C -0.1021(4) 0.2091(4) 0.3264(4) 0.069(3) Uani 1 1 d GU . .
H31E H -0.1434 0.1699 0.3384 0.083 Uiso 1 1 d G . .
C511 C 0.5081(5) -0.2335(5) 0.0392(3) 0.0371(13) Uiso 0.50 1 d PG A -2
H51A H 0.4907 -0.2281 -0.0102 0.045 Uiso 0.50 1 d PG A -2
C512 C 0.4859(4) -0.2997(4) 0.1371(4) 0.0371(13) Uiso 0.50 1 d PG A -2
H51B H 0.4532 -0.3400 0.1553 0.045 Uiso 0.50 1 d PG A -2
C513 C 0.5583(4) -0.2493(4) 0.1821(3) 0.0371(13) Uiso 0.50 1 d PG A -2
C514 C 0.5805(5) -0.1831(5) 0.0842(4) 0.0371(13) Uiso 0.50 1 d PG A -2
H51C H 0.6132 -0.1428 0.0660 0.045 Uiso 0.50 1 d PG A -2
C515 C 0.4607(5) -0.2919(5) 0.0656(4) 0.0371(13) Uiso 0.50 1 d PG A -2
H51D H 0.4107 -0.3268 0.0345 0.045 Uiso 0.50 1 d PG A -2
C516 C 0.6057(4) -0.1909(4) 0.1557(4) 0.0371(13) Uiso 0.50 1 d PG A -2
H51E H 0.6557 -0.1560 0.1868 0.045 Uiso 0.50 1 d PG A -2
C517 C 0.5901(6) -0.2530(6) 0.2542(4) 0.0371(13) Uiso 0.50 1 d PG A -2
H51H H 0.5535 -0.2948 0.2676 0.056 Uiso 0.50 1 d PG A -2
H51I H 0.6433 -0.2596 0.2598 0.056 Uiso 0.50 1 d PG A -2
H51F H 0.5953 -0.2074 0.2847 0.056 Uiso 0.50 1 d PG A -2
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 N3 115.3(5) . . ?
N1 Al1 N2 91.1(4) . . ?
N3 Al1 N2 90.8(4) . . ?
N1 Al1 Al2 46.6(3) . . ?
N3 Al1 Al2 111.0(3) . . ?
N2 Al1 Al2 44.7(3) . . ?
N1 Al1 Al3 111.2(3) . . ?
N3 Al1 Al3 46.5(3) . . ?
N2 Al1 Al3 44.5(3) . . ?
Al2 Al1 Al3 76.66(15) . . ?
C1 N1 Al1 115.1(8) . . ?
C1 N1 Al3 115.6(8) . 2_656 ?
Al1 N1 Al3 123.7(6) . 2_656 ?
C1 N1 Al2 117.0(7) . . ?
Al1 N1 Al2 89.3(4) . . ?
Al3 N1 Al2 88.7(4) 2_656 . ?
C11 C1 N1 113.9(10) . . ?
N3 Al2 N2 114.6(5) 2_656 . ?
N3 Al2 N1 91.1(4) 2_656 . ?
N2 Al2 N1 91.2(4) . . ?
N3 Al2 Al3 46.7(3) 2_656 2_656 ?
N2 Al2 Al3 111.0(3) . 2_656 ?
N1 Al2 Al3 44.6(3) . 2_656 ?
N3 Al2 Al1 110.6(3) 2_656 . ?
N2 Al2 Al1 47.2(3) . . ?
N1 Al2 Al1 44.2(3) . . ?
Al3 Al2 Al1 76.12(14) 2_656 . ?
C2 N2 Al3 115.2(8) . . ?
C2 N2 Al2 115.5(8) . . ?
Al3 N2 Al2 124.0(5) . . ?
C2 N2 Al1 118.0(7) . . ?
Al3 N2 Al1 88.4(4) . . ?
Al2 N2 Al1 88.1(4) . . ?
N2 C2 C21 112.0(10) . . ?
N1 Al3 N2 116.1(4) 2_656 . ?
N1 Al3 N3 90.6(4) 2_656 . ?
N2 Al3 N3 91.7(4) . . ?
N1 Al3 Al2 46.7(3) 2_656 2_656 ?
N2 Al3 Al2 112.2(3) . 2_656 ?
N3 Al3 Al2 44.1(3) . 2_656 ?
N1 Al3 Al1 111.5(4) 2_656 . ?
N2 Al3 Al1 47.1(3) . . ?
N3 Al3 Al1 44.7(3) . . ?
Al2 Al3 Al1 76.85(16) 2_656 . ?
C3 N3 Al2 116.0(8) . 2_656 ?
C3 N3 Al1 113.5(8) . . ?
Al2 N3 Al1 125.3(5) 2_656 . ?
C3 N3 Al3 116.5(8) . . ?
Al2 N3 Al3 89.2(4) 2_656 . ?
Al1 N3 Al3 88.8(4) . . ?
N3 C3 C31 116.2(10) . . ?
N5 Al4 N4 116.1(4) 2 . ?
N5 Al4 N6 91.0(4) 2 . ?
N4 Al4 N6 90.7(4) . . ?
N5 Al4 Al5 46.9(3) 2 2 ?
N4 Al4 Al5 111.5(3) . 2 ?
N6 Al4 Al5 44.2(3) . 2 ?
N5 Al4 Al6 111.6(3) 2 . ?
N4 Al4 Al6 46.8(3) . . ?
N6 Al4 Al6 44.2(3) . . ?
Al5 Al4 Al6 76.60(16) 2 . ?
C4 N4 Al5 115.6(8) . . ?
C4 N4 Al4 115.3(8) . . ?
Al5 N4 Al4 123.2(5) . . ?
C4 N4 Al6 118.7(7) . . ?
Al5 N4 Al6 88.4(4) . . ?
Al4 N4 Al6 88.4(4) . . ?
C41 C4 N4 113.1(10) . . ?
N6 Al5 N4 115.3(5) 2 . ?
N6 Al5 N5 91.5(4) 2 . ?
N4 Al5 N5 91.7(4) . . ?
N6 Al5 Al6 111.3(3) 2 . ?
N4 Al5 Al6 47.1(3) . . ?
N5 Al5 Al6 44.7(3) . . ?
N6 Al5 Al4 47.3(3) 2 2 ?
N4 Al5 Al4 111.8(3) . 2 ?
N5 Al5 Al4 44.4(3) . 2 ?
Al6 Al5 Al4 76.61(15) . 2 ?
C5 N5 Al4 113.9(8) . 2 ?
C5 N5 Al6 116.4(8) . . ?
Al4 N5 Al6 123.9(6) 2 . ?
C5 N5 Al5 118.6(7) . . ?
Al4 N5 Al5 88.6(4) 2 . ?
Al6 N5 Al5 88.2(4) . . ?
C51 C5 N5 113.9(10) . . ?
N6 Al6 N5 114.6(5) . . ?
N6 Al6 N4 91.8(4) . . ?
N5 Al6 N4 91.5(4) . . ?
N6 Al6 Al5 110.9(3) . . ?
N5 Al6 Al5 47.1(3) . . ?
N4 Al6 Al5 44.5(3) . . ?
N6 Al6 Al4 47.2(3) . . ?
N5 Al6 Al4 111.4(3) . . ?
N4 Al6 Al4 44.8(3) . . ?
Al5 Al6 Al4 76.41(16) . . ?
C6 N6 Al5 114.4(8) . 2 ?
C6 N6 Al6 115.5(8) . . ?
Al5 N6 Al6 125.5(5) 2 . ?
C6 N6 Al4 116.0(7) . . ?
Al5 N6 Al4 88.5(4) 2 . ?
Al6 N6 Al4 88.7(4) . . ?
N6 C6 C61 115.6(10) . . ?
N12 Al7 N7 115.4(5) . . ?
N12 Al7 N11 92.1(4) . . ?
N7 Al7 N11 91.1(4) . . ?
N12 Al7 Al9 112.3(3) . . ?
N7 Al7 Al9 47.2(3) . . ?
N11 Al7 Al9 44.1(3) . . ?
N12 Al7 Al11 47.6(3) . . ?
N7 Al7 Al11 111.8(3) . . ?
N11 Al7 Al11 44.7(3) . . ?
Al9 Al7 Al11 76.98(16) . . ?
C7 N7 Al8 115.4(9) . . ?
C7 N7 Al7 115.7(8) . . ?
Al8 N7 Al7 123.5(5) . . ?
C7 N7 Al9 117.4(7) . . ?
Al8 N7 Al9 88.8(4) . . ?
Al7 N7 Al9 88.3(5) . . ?
N7 C7 C71 113.6(10) . . ?
N7 Al8 N8 115.7(5) . . ?
N7 Al8 N9 91.5(5) . . ?
N8 Al8 N9 91.4(5) . . ?
N7 Al8 Al10 111.9(4) . . ?
N8 Al8 Al10 47.2(3) . . ?
N9 Al8 Al10 44.4(3) . . ?
N7 Al8 Al9 47.0(3) . . ?
N8 Al8 Al9 112.1(4) . . ?
N9 Al8 Al9 44.7(3) . . ?
Al10 Al8 Al9 77.07(16) . . ?
C8 N8 Al12 115.4(9) . . ?
C8 N8 Al8 114.6(9) . . ?
Al12 N8 Al8 124.7(6) . . ?
C8 N8 Al10 118.0(8) . . ?
Al12 N8 Al10 88.6(5) . . ?
Al8 N8 Al10 88.1(4) . . ?
N8 C8 C81 116.0(11) . . ?
N11 Al9 N9 113.7(5) . . ?
N11 Al9 N7 91.2(4) . . ?
N9 Al9 N7 91.2(5) . . ?
N11 Al9 Al7 46.9(3) . . ?
N9 Al9 Al7 110.6(3) . . ?
N7 Al9 Al7 44.5(3) . . ?
N11 Al9 Al8 110.5(4) . . ?
N9 Al9 Al8 47.2(3) . . ?
N7 Al9 Al8 44.2(3) . . ?
Al7 Al9 Al8 76.07(16) . . ?
C9 N9 Al10 115.7(8) . . ?
C9 N9 Al9 113.9(8) . . ?
Al10 N9 Al9 125.2(6) . . ?
C9 N9 Al8 118.4(8) . . ?
Al10 N9 Al8 88.1(5) . . ?
Al9 N9 Al8 88.1(4) . . ?
N9 C9 C91 113.7(11) . . ?
N9 Al10 N10 115.8(5) . . ?
N9 Al10 N8 92.0(5) . . ?
N10 Al10 N8 91.5(5) . . ?
N9 Al10 Al8 47.5(3) . . ?
N10 Al10 Al8 112.0(3) . . ?
N8 Al10 Al8 44.6(3) . . ?
N9 Al10 Al12 112.1(3) . . ?
N10 Al10 Al12 47.1(3) . . ?
N8 Al10 Al12 44.5(3) . . ?
Al8 Al10 Al12 76.89(16) . . ?
C10 N10 Al10 115.4(8) . . ?
C10 N10 Al11 116.6(9) . . ?
Al10 N10 Al11 123.0(5) . . ?
C10 N10 Al12 116.7(8) . . ?
Al10 N10 Al12 88.4(5) . . ?
Al11 N10 Al12 88.3(4) . . ?
N10 C10 C101 112.4(10) . . ?
C12 C11 C16 118.6(12) . . ?
C12 C11 C1 121.5(11) . . ?
C16 C11 C1 120.0(12) . . ?
N11 Al11 N10 115.4(5) . . ?
N11 Al11 N12 91.0(4) . . ?
N10 Al11 N12 91.1(5) . . ?
N11 Al11 Al7 46.9(3) . . ?
N10 Al11 Al7 111.7(4) . . ?
N12 Al11 Al7 44.4(3) . . ?
N11 Al11 Al12 111.3(4) . . ?
N10 Al11 Al12 47.0(3) . . ?
N12 Al11 Al12 44.3(3) . . ?
Al7 Al11 Al12 76.69(16) . . ?
C110 N11 Al9 114.6(9) . . ?
C110 N11 Al11 114.6(9) . . ?
Al9 N11 Al11 125.5(5) . . ?
C110 N11 Al7 117.7(8) . . ?
Al9 N11 Al7 88.9(5) . . ?
Al11 N11 Al7 88.4(4) . . ?
C13 C12 C11 121.2(12) . . ?
N12 Al12 N8 114.1(5) . . ?
N12 Al12 N10 91.9(5) . . ?
N8 Al12 N10 91.3(5) . . ?
N12 Al12 Al10 110.9(3) . . ?
N8 Al12 Al10 47.0(3) . . ?
N10 Al12 Al10 44.5(3) . . ?
N12 Al12 Al11 47.4(3) . . ?
N8 Al12 Al11 110.8(4) . . ?
N10 Al12 Al11 44.6(3) . . ?
Al10 Al12 Al11 76.18(16) . . ?
C120 N12 Al7 114.8(8) . . ?
C120 N12 Al12 115.5(8) . . ?
Al7 N12 Al12 125.0(5) . . ?
C120 N12 Al11 117.2(8) . . ?
Al7 N12 Al11 88.0(4) . . ?
Al12 N12 Al11 88.3(4) . . ?
C12 C13 C14 120.0(13) . . ?
C15 C14 C13 119.9(12) . . ?
C15 C14 C17 119.4(12) . . ?
C13 C14 C17 120.7(13) . . ?
C14 C15 C16 120.0(12) . . ?
C11 C16 C15 120.3(12) . . ?
F12 C17 F13 106.7(12) . . ?
F12 C17 F11 103.9(12) . . ?
F13 C17 F11 106.6(13) . . ?
F12 C17 C14 114.7(12) . . ?
F13 C17 C14 112.3(12) . . ?
F11 C17 C14 112.0(12) . . ?
C26 C21 C22 117.9(12) . . ?
C26 C21 C2 119.8(13) . . ?
C22 C21 C2 122.2(12) . . ?
C23 C22 C21 120.5(13) . . ?
C24 C23 C22 121.8(15) . . ?
C23 C24 C25 118.4(13) . . ?
C23 C24 C27 122.6(15) . . ?
C25 C24 C27 119.0(13) . . ?
C26 C25 C24 121.0(13) . . ?
C25 C26 C21 120.2(14) . . ?
F22 C27 F21 107.1(17) . . ?
F22 C27 F23 106.5(16) . . ?
F21 C27 F23 105.5(14) . . ?
F22 C27 C24 112.5(14) . . ?
F21 C27 C24 112.7(16) . . ?
F23 C27 C24 112.0(14) . . ?
C36 C31 C32 118.9(12) . . ?
C36 C31 C3 117.2(11) . . ?
C32 C31 C3 123.9(10) . . ?
C33 C32 C31 120.1(11) . . ?
C32 C33 C34 120.9(13) . . ?
C35 C34 C33 119.7(12) . . ?
C35 C34 C37 119.1(11) . . ?
C33 C34 C37 121.2(13) . . ?
C34 C35 C36 119.9(11) . . ?
C31 C36 C35 120.5(12) . . ?
F31 C37 F33 108.1(12) . . ?
F31 C37 F32 104.5(12) . . ?
F33 C37 F32 102.8(11) . . ?
F31 C37 C34 114.7(11) . . ?
F33 C37 C34 113.5(12) . . ?
F32 C37 C34 112.2(12) . . ?
C42 C41 C46 117.8(13) . . ?
C42 C41 C4 120.4(12) . . ?
C46 C41 C4 121.7(13) . . ?
C41 C42 C43 121.4(13) . . ?
C44 C43 C42 119.7(13) . . ?
C45 C44 C43 119.3(13) . . ?
C45 C44 C47 118.9(14) . . ?
C43 C44 C47 121.6(15) . . ?
C44 C45 C46 120.5(13) . . ?
C41 C46 C45 121.2(14) . . ?
F43 C47 F42 106.6(17) . . ?
F43 C47 F41 107.0(18) . . ?
F42 C47 F41 101.1(14) . . ?
F43 C47 C44 114.7(15) . . ?
F42 C47 C44 113.3(16) . . ?
F41 C47 C44 113.1(15) . . ?
C52 C51 C56 117.2(12) . . ?
C52 C51 C5 121.5(12) . . ?
C56 C51 C5 121.2(12) . . ?
C53 C52 C51 121.5(12) . . ?
C54 C53 C52 119.3(13) . . ?
C53 C54 C55 121.0(13) . . ?
C53 C54 C57 119.5(14) . . ?
C55 C54 C57 119.4(13) . . ?
C56 C55 C54 118.6(12) . . ?
C55 C56 C51 122.4(13) . . ?
F51 C57 F53 109.2(17) . . ?
F51 C57 F52 100.2(15) . . ?
F53 C57 F52 106.7(17) . . ?
F51 C57 C54 113.6(13) . . ?
F53 C57 C54 112.8(14) . . ?
F52 C57 C54 113.5(15) . . ?
C62 C61 C66 118.7(11) . . ?
C62 C61 C6 124.9(10) . . ?
C66 C61 C6 116.4(11) . . ?
C61 C62 C63 121.6(11) . . ?
C64 C63 C62 119.5(12) . . ?
C63 C64 C65 120.0(12) . . ?
C63 C64 C67 120.7(12) . . ?
C65 C64 C67 119.2(11) . . ?
C66 C65 C64 119.5(11) . . ?
C65 C66 C61 120.6(12) . . ?
F61 C67 F63 105.2(12) . . ?
F61 C67 F62 106.6(13) . . ?
F63 C67 F62 103.8(11) . . ?
F61 C67 C64 113.7(11) . . ?
F63 C67 C64 113.2(12) . . ?
F62 C67 C64 113.6(11) . . ?
C72 C71 C76 118.2(13) . . ?
C72 C71 C7 122.0(13) . . ?
C76 C71 C7 119.7(12) . . ?
C73 C72 C71 123.0(14) . . ?
C72 C73 C74 118.9(13) . . ?
C75 C74 C73 119.8(12) . . ?
C75 C74 C77 118.6(13) . . ?
C73 C74 C77 121.6(12) . . ?
C76 C75 C74 119.6(13) . . ?
C75 C76 C71 120.6(13) . . ?
F72 C77 F73 107.4(14) . . ?
F72 C77 F71 106.9(12) . . ?
F73 C77 F71 104.8(11) . . ?
F72 C77 C74 113.4(12) . . ?
F73 C77 C74 111.6(12) . . ?
F71 C77 C74 112.3(13) . . ?
C86 C81 C82 118.5(13) . . ?
C86 C81 C8 118.3(12) . . ?
C82 C81 C8 123.2(12) . . ?
C83 C82 C81 119.8(13) . . ?
C84 C83 C82 121.0(13) . . ?
C83 C84 C85 118.9(13) . . ?
C83 C84 C87 120.9(13) . . ?
C85 C84 C87 120.2(13) . . ?
C86 C85 C84 120.6(14) . . ?
C85 C86 C81 121.1(13) . . ?
F81 C87 F82 108.9(14) . . ?
F81 C87 F83 102.8(14) . . ?
F82 C87 F83 102.2(13) . . ?
F81 C87 C84 115.0(13) . . ?
F82 C87 C84 113.2(12) . . ?
F83 C87 C84 113.6(13) . . ?
C92 C91 C96 117.8(12) . . ?
C92 C91 C9 120.1(12) . . ?
C96 C91 C9 122.0(12) . . ?
C93 C92 C91 121.0(13) . . ?
C92 C93 C94 120.0(13) . . ?
C95 C94 C93 119.7(13) . . ?
C95 C94 C97 120.7(14) . . ?
C93 C94 C97 119.6(14) . . ?
C94 C95 C96 121.2(13) . . ?
C95 C96 C91 120.2(13) . . ?
F93 C97 F92 103.9(17) . . ?
F93 C97 F91 105.6(17) . . ?
F92 C97 F91 102.4(16) . . ?
F93 C97 C94 116.1(14) . . ?
F92 C97 C94 114.9(15) . . ?
F91 C97 C94 112.6(15) . . ?
C106 C101 C102 117.7(12) . . ?
C106 C101 C10 122.9(13) . . ?
C102 C101 C10 119.4(13) . . ?
C103 C102 C101 121.5(13) . . ?
C104 C103 C102 118.4(14) . . ?
C105 C104 C103 121.7(13) . . ?
C105 C104 C107 118.2(14) . . ?
C103 C104 C107 120.0(13) . . ?
C104 C105 C106 117.8(14) . . ?
C101 C106 C105 122.8(13) . . ?
F103 C107 F102 106.2(14) . . ?
F103 C107 F101 109.4(15) . . ?
F102 C107 F101 103.9(13) . . ?
F103 C107 C104 112.7(12) . . ?
F102 C107 C104 113.0(14) . . ?
F101 C107 C104 111.1(13) . . ?
N11 C110 C111 115.6(10) . . ?
C116 C111 C112 118.7(12) . . ?
C116 C111 C110 117.6(11) . . ?
C112 C111 C110 123.8(11) . . ?
C113 C112 C111 120.2(12) . . ?
C112 C113 C114 121.8(12) . . ?
C115 C114 C113 118.1(12) . . ?
C115 C114 C117 120.3(13) . . ?
C113 C114 C117 121.6(12) . . ?
C114 C115 C116 120.2(13) . . ?
C111 C116 C115 120.9(12) . . ?
F111 C117 F113 108.3(15) . . ?
F111 C117 F112 103.7(13) . . ?
F113 C117 F112 104.0(13) . . ?
F111 C117 C114 114.6(12) . . ?
F113 C117 C114 113.3(12) . . ?
F112 C117 C114 112.0(13) . . ?
N12 C120 C121 112.5(11) . . ?
C122 C121 C126 119.5(13) . . ?
C122 C121 C120 121.2(12) . . ?
C126 C121 C120 119.2(12) . . ?
C121 C122 C123 120.1(13) . . ?
C124 C123 C122 119.3(13) . . ?
C123 C124 C125 119.6(13) . . ?
C123 C124 C127 120.3(14) . . ?
C125 C124 C127 120.1(13) . . ?
C126 C125 C124 120.9(13) . . ?
C125 C126 C121 120.5(13) . . ?
F121 C127 F123 106.0(18) . . ?
F121 C127 F122 103.8(15) . . ?
F123 C127 F122 101.9(16) . . ?
F121 C127 C124 115.5(15) . . ?
F123 C127 C124 113.7(14) . . ?
F122 C127 C124 114.5(14) . . ?
C312 C311 C316 120.0 . . ?
C312 C311 C5A 119.6(10) . . ?
C316 C311 C5A 120.3(10) . . ?
C311 C312 C313 120.0 . . ?
C314 C313 C312 120.0 . . ?
C313 C314 C315 120.0 . . ?
C316 C315 C314 120.0 . . ?
C315 C316 C311 120.0 . . ?
C515 C511 C514 120.0 . . ?
C513 C512 C515 120.0 . . ?
C516 C513 C512 120.0 . . ?
C516 C513 C517 115.4 . . ?
C512 C513 C517 124.6 . . ?
C511 C514 C516 120.0 . . ?
C511 C515 C512 120.0 . . ?
C513 C516 C514 120.0 . . ?
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 1.880(10) . ?
Al1 N3 1.902(11) . ?
Al1 N2 1.980(10) . ?
Al1 Al2 2.699(5) . ?
Al1 Al3 2.701(6) . ?
N1 C1 1.522(16) . ?
N1 Al3 1.889(10) 2_656 ?
N1 Al2 1.960(10) . ?
C1 C11 1.503(17) . ?
Al2 N3 1.871(10) 2_656 ?
Al2 N2 1.900(10) . ?
Al2 Al3 2.691(5) 2_656 ?
N2 C2 1.498(15) . ?
N2 Al3 1.893(10) . ?
C2 C21 1.537(18) . ?
Al3 N1 1.889(10) 2_656 ?
Al3 N3 1.959(10) . ?
Al3 Al2 2.691(5) 2_656 ?
N3 C3 1.506(14) . ?
N3 Al2 1.871(10) 2_656 ?
C3 C31 1.509(17) . ?
Al4 N5 1.887(10) 2 ?
Al4 N4 1.903(10) . ?
Al4 N6 1.981(10) . ?
Al4 Al5 2.695(5) 2 ?
Al4 Al6 2.701(6) . ?
N4 C4 1.517(15) . ?
N4 Al5 1.885(10) . ?
N4 Al6 1.968(10) . ?
C4 C41 1.487(18) . ?
Al5 N6 1.880(11) 2 ?
Al5 N5 1.969(10) . ?
Al5 Al6 2.688(5) . ?
Al5 Al4 2.695(5) 2 ?
N5 C5 1.521(16) . ?
N5 Al4 1.887(10) 2 ?
N5 Al6 1.893(10) . ?
C5 C51 1.497(17) . ?
C5A C311 1.526(19) . ?
Al6 N6 1.882(11) . ?
N6 C6 1.498(14) . ?
N6 Al5 1.880(11) 2 ?
C6 C61 1.512(17) . ?
Al7 N12 1.883(10) . ?
Al7 N7 1.886(11) . ?
Al7 N11 1.965(10) . ?
Al7 Al9 2.689(5) . ?
Al7 Al11 2.691(5) . ?
N7 C7 1.509(15) . ?
N7 Al8 1.881(11) . ?
N7 Al9 1.974(10) . ?
C7 C71 1.520(18) . ?
Al8 N8 1.887(11) . ?
Al8 N9 1.979(11) . ?
Al8 Al10 2.684(5) . ?
Al8 Al9 2.697(6) . ?
N8 C8 1.491(17) . ?
N8 Al12 1.888(11) . ?
N8 Al10 1.971(11) . ?
C8 C81 1.509(19) . ?
Al9 N11 1.872(11) . ?
Al9 N9 1.898(11) . ?
N9 C9 1.493(16) . ?
N9 Al10 1.878(10) . ?
C9 C91 1.519(18) . ?
Al10 N10 1.889(11) . ?
Al10 Al12 2.695(5) . ?
N10 C10 1.506(16) . ?
N10 Al11 1.898(11) . ?
N10 Al12 1.976(11) . ?
C10 C101 1.527(18) . ?
C11 C12 1.381(19) . ?
C11 C16 1.389(18) . ?
F11 C17 1.323(17) . ?
Al11 N11 1.894(11) . ?
Al11 N12 1.990(10) . ?
Al11 Al12 2.700(6) . ?
N11 C110 1.492(16) . ?
C12 C13 1.373(19) . ?
F12 C17 1.314(16) . ?
Al12 N12 1.887(10) . ?
N12 C120 1.509(15) . ?
C13 C14 1.382(18) . ?
F13 C17 1.313(17) . ?
C14 C15 1.370(18) . ?
C14 C17 1.493(18) . ?
C15 C16 1.393(18) . ?
C21 C26 1.408(19) . ?
C21 C22 1.40(2) . ?
F21 C27 1.31(2) . ?
C22 C23 1.372(19) . ?
F22 C27 1.29(2) . ?
C23 C24 1.36(2) . ?
F23 C27 1.321(18) . ?
C24 C25 1.41(2) . ?
C24 C27 1.49(2) . ?
C25 C26 1.362(19) . ?
C31 C36 1.376(16) . ?
C31 C32 1.404(18) . ?
F31 C37 1.316(17) . ?
C32 C33 1.359(18) . ?
F32 C37 1.355(16) . ?
C33 C34 1.388(17) . ?
F33 C37 1.318(16) . ?
C34 C35 1.364(19) . ?
C34 C37 1.485(18) . ?
C35 C36 1.397(18) . ?
C41 C42 1.364(19) . ?
C41 C46 1.383(18) . ?
F41 C47 1.34(2) . ?
C42 C43 1.393(19) . ?
F42 C47 1.33(2) . ?
C43 C44 1.38(2) . ?
F43 C47 1.28(2) . ?
C44 C45 1.35(2) . ?
C44 C47 1.48(2) . ?
C45 C46 1.39(2) . ?
C51 C52 1.394(18) . ?
C51 C56 1.385(18) . ?
F51 C57 1.269(18) . ?
C52 C53 1.377(19) . ?
F52 C57 1.32(2) . ?
C53 C54 1.373(19) . ?
F53 C57 1.274(19) . ?
C54 C55 1.383(19) . ?
C54 C57 1.50(2) . ?
C55 C56 1.373(18) . ?
C61 C62 1.387(18) . ?
C61 C66 1.392(16) . ?
F61 C67 1.318(17) . ?
C62 C63 1.385(18) . ?
F62 C67 1.343(16) . ?
C63 C64 1.382(17) . ?
F63 C67 1.336(16) . ?
C64 C65 1.407(19) . ?
C64 C67 1.473(18) . ?
C65 C66 1.391(18) . ?
C71 C72 1.366(19) . ?
C71 C76 1.39(2) . ?
F71 C77 1.344(18) . ?
C72 C73 1.356(19) . ?
F72 C77 1.296(17) . ?
C73 C74 1.40(2) . ?
F73 C77 1.316(17) . ?
C74 C75 1.387(19) . ?
C74 C77 1.503(19) . ?
C75 C76 1.385(18) . ?
C81 C86 1.38(2) . ?
C81 C82 1.392(18) . ?
F81 C87 1.280(17) . ?
C82 C83 1.394(19) . ?
F82 C87 1.305(17) . ?
C83 C84 1.36(2) . ?
F83 C87 1.359(19) . ?
C84 C85 1.39(2) . ?
C84 C87 1.48(2) . ?
C85 C86 1.36(2) . ?
C91 C92 1.405(19) . ?
C91 C96 1.403(18) . ?
F91 C97 1.308(19) . ?
C92 C93 1.379(19) . ?
F92 C97 1.30(2) . ?
C93 C94 1.383(19) . ?
F93 C97 1.240(19) . ?
C94 C95 1.37(2) . ?
C94 C97 1.47(2) . ?
C95 C96 1.377(19) . ?
C101 C106 1.348(19) . ?
C101 C102 1.398(19) . ?
F101 C107 1.322(18) . ?
C102 C103 1.381(19) . ?
F102 C107 1.317(19) . ?
C103 C104 1.38(2) . ?
F103 C107 1.313(18) . ?
C104 C105 1.37(2) . ?
C104 C107 1.52(2) . ?
C105 C106 1.395(19) . ?
C110 C111 1.523(18) . ?
C111 C116 1.384(18) . ?
C111 C112 1.395(17) . ?
F111 C117 1.297(17) . ?
C112 C113 1.370(18) . ?
F112 C117 1.336(18) . ?
C113 C114 1.390(18) . ?
F113 C117 1.300(17) . ?
C114 C115 1.393(19) . ?
C114 C117 1.461(19) . ?
C115 C116 1.394(19) . ?
C120 C121 1.537(18) . ?
C121 C122 1.364(18) . ?
C121 C126 1.390(18) . ?
F121 C127 1.27(2) . ?
C122 C123 1.43(2) . ?
F122 C127 1.314(19) . ?
C123 C124 1.38(2) . ?
F123 C127 1.31(2) . ?
C124 C125 1.382(19) . ?
C124 C127 1.46(2) . ?
C125 C126 1.376(19) . ?
C311 C312 1.3897 . ?
C311 C316 1.3900 . ?
C312 C313 1.3901 . ?
C313 C314 1.3898 . ?
C314 C315 1.3900 . ?
C315 C316 1.3900 . ?
C511 C515 1.3899 . ?
C511 C514 1.3900 . ?
C512 C513 1.3900 . ?
C512 C515 1.3901 . ?
C513 C516 1.3898 . ?
C513 C517 1.3988 . ?
C514 C516 1.3903 . ?
