#------------------------------------------------------------------------------
#$Date: 2015-10-27 08:18:51 +0200 (Tue, 27 Oct 2015) $
#$Revision: 169760 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/80/7118009.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_7118009
loop_
_publ_author_name
'Mark R. Crimmin'
'Michael J. Butler'
'Andrew J. P. White'
_publ_section_title
;
 Oxidative addition of carbon-fluorine and carbon-oxygen bonds to Al(I)
;
_journal_name_full               Chem.Commun.
_journal_page_first              15994
_journal_paper_doi               10.1039/C5cc07140b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C35 H41 Al F6 N2'
_chemical_formula_sum            'C35 H41 Al F6 N2'
_chemical_formula_weight         630.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL
_audit_update_record
;
2015-08-19 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.2781(15)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   22.5345(3)
_cell_length_b                   17.93193(19)
_cell_length_c                   26.6666(4)
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    173
_cell_measurement_theta_max      73.4180
_cell_measurement_theta_min      3.0220
_cell_volume                     10107.8(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_laue_measured_fraction_full 0.985
_diffrn_reflns_laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34413
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.807
_diffrn_reflns_theta_min         2.090
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1219
_refine_ls_number_reflns         19403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0586P)²+0.6562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                14330
_reflns_number_total             19403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc07140b2.cif
_cod_data_source_block           3a
_cod_database_code               7118009
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1A Al 0.75232(2) 0.62688(3) 0.48410(2) 0.03246(11) Uani 1 1 d . . . . .
N1A N 0.83340(6) 0.58660(8) 0.51834(5) 0.0328(3) Uani 1 1 d . . . . .
C1A C 0.84760(8) 0.54736(10) 0.56360(7) 0.0362(4) Uani 1 1 d . . . . .
C2A C 0.80347(9) 0.53288(10) 0.58876(7) 0.0403(4) Uani 1 1 d . . . . .
H2AA H 0.8202 0.5152 0.6245 0.048 Uiso 1 1 calc R U . . .
C3A C 0.73811(9) 0.54135(10) 0.56742(7) 0.0393(4) Uani 1 1 d . . . . .
N3A N 0.70814(7) 0.57304(8) 0.51979(6) 0.0359(3) Uani 1 1 d . . . . .
C4A C 0.91258(9) 0.51422(12) 0.58906(8) 0.0480(5) Uani 1 1 d . . . . .
H4AA H 0.9379 0.5240 0.5664 0.072 Uiso 1 1 calc R U . . .
H4AB H 0.9089 0.4603 0.5931 0.072 Uiso 1 1 calc R U . . .
H4AC H 0.9332 0.5368 0.6243 0.072 Uiso 1 1 calc R U . . .
C5A C 0.69955(10) 0.51221(13) 0.59989(9) 0.0539(5) Uani 1 1 d . . . . .
H5AA H 0.6666 0.4786 0.5778 0.081 Uiso 1 1 calc R U . . .
H5AB H 0.6799 0.5542 0.6118 0.081 Uiso 1 1 calc R U . . .
H5AC H 0.7273 0.4851 0.6311 0.081 Uiso 1 1 calc R U . . .
C6A C 0.88083(8) 0.59978(10) 0.49345(7) 0.0341(3) Uani 1 1 d . . . . .
C7A C 0.88108(8) 0.55459(10) 0.45063(7) 0.0371(4) Uani 1 1 d . . . . .
C8A C 0.92513(9) 0.57086(12) 0.42610(8) 0.0459(4) Uani 1 1 d . . . . .
H8AA H 0.9263 0.5406 0.3972 0.055 Uiso 1 1 calc R U . . .
C9A C 0.96697(9) 0.62956(13) 0.44257(8) 0.0482(5) Uani 1 1 d . . . . .
H9AA H 0.9963 0.6398 0.4251 0.058 Uiso 1 1 calc R U . . .
C10A C 0.96562(9) 0.67329(12) 0.48478(8) 0.0442(4) Uani 1 1 d . . . . .
H10A H 0.9945 0.7136 0.4961 0.053 Uiso 1 1 calc R U . . .
C11A C 0.92300(8) 0.65987(10) 0.51124(7) 0.0372(4) Uani 1 1 d . . . . .
C12A C 0.83666(9) 0.48886(10) 0.43045(8) 0.0426(4) Uani 1 1 d . . . . .
H12A H 0.8038 0.4913 0.4478 0.051 Uiso 1 1 calc R U . . .
C13A C 0.80270(10) 0.49215(12) 0.36998(8) 0.0512(5) Uani 1 1 d . . . . .
H13A H 0.7814 0.5404 0.3603 0.077 Uiso 1 1 calc R U . . .
H13B H 0.7713 0.4520 0.3590 0.077 Uiso 1 1 calc R U . . .
H13C H 0.8336 0.4862 0.3519 0.077 Uiso 1 1 calc R U . . .
C14A C 0.87223(14) 0.41525(13) 0.44672(12) 0.0729(7) Uani 1 1 d . . . . .
H14A H 0.8920 0.4133 0.4857 0.109 Uiso 1 1 calc R U . . .
H14B H 0.9050 0.4116 0.4304 0.109 Uiso 1 1 calc R U . . .
H14C H 0.8425 0.3736 0.4345 0.109 Uiso 1 1 calc R U . . .
C15A C 0.92615(9) 0.70919(11) 0.55842(8) 0.0435(4) Uani 1 1 d . . . . .
H15A H 0.8919 0.6932 0.5719 0.052 Uiso 1 1 calc R U . . .
C16A C 0.98995(11) 0.70008(15) 0.60401(8) 0.0608(6) Uani 1 1 d . . . . .
H16A H 0.9970 0.6473 0.6137 0.091 Uiso 1 1 calc R U . . .
H16B H 0.9895 0.7288 0.6351 0.091 Uiso 1 1 calc R U . . .
H16C H 1.0240 0.7183 0.5923 0.091 Uiso 1 1 calc R U . . .
C17A C 0.91585(11) 0.79151(12) 0.54284(9) 0.0537(5) Uani 1 1 d . . . . .
H17A H 0.8761 0.7972 0.5126 0.081 Uiso 1 1 calc R U . . .
H17B H 0.9511 0.8096 0.5326 0.081 Uiso 1 1 calc R U . . .
H17C H 0.9137 0.8205 0.5733 0.081 Uiso 1 1 calc R U . . .
C18A C 0.64156(8) 0.55627(11) 0.49209(7) 0.0411(4) Uani 1 1 d . . . . .
C19A C 0.59462(9) 0.60681(12) 0.49244(9) 0.0484(5) Uani 1 1 d . . . . .
C20A C 0.53154(10) 0.58837(15) 0.46320(10) 0.0608(6) Uani 1 1 d . . . . .
H20A H 0.4987 0.6220 0.4625 0.073 Uiso 1 1 calc R U . . .
C21A C 0.51677(11) 0.52186(16) 0.43544(10) 0.0659(6) Uani 1 1 d . . . . .
H21A H 0.4738 0.5101 0.4159 0.079 Uiso 1 1 calc R U . . .
C22A C 0.56337(10) 0.47270(14) 0.43573(9) 0.0591(6) Uani 1 1 d . . . . .
H22A H 0.5522 0.4271 0.4166 0.071 Uiso 1 1 calc R U . . .
C23A C 0.62715(10) 0.48842(12) 0.46377(8) 0.0478(4) Uani 1 1 d . . . . .
C24A C 0.60823(10) 0.67909(13) 0.52424(10) 0.0583(6) Uani 1 1 d . . . . .
H24A H 0.6551 0.6824 0.5427 0.070 Uiso 1 1 calc R U . . .
C25A C 0.57790(12) 0.67841(17) 0.56753(12) 0.0748(8) Uani 1 1 d . . . . .
H25A H 0.5932 0.6351 0.5909 0.112 Uiso 1 1 calc R U . . .
H25B H 0.5318 0.6755 0.5507 0.112 Uiso 1 1 calc R U . . .
H25C H 0.5893 0.7242 0.5888 0.112 Uiso 1 1 calc R U . . .
C26A C 0.58788(14) 0.74710(16) 0.48830(15) 0.0862(9) Uani 1 1 d . . . . .
H26A H 0.6055 0.7440 0.4595 0.129 Uiso 1 1 calc R U . . .
H26B H 0.6035 0.7924 0.5093 0.129 Uiso 1 1 calc R U . . .
H26C H 0.5416 0.7487 0.4729 0.129 Uiso 1 1 calc R U . . .
C27A C 0.67723(11) 0.43251(12) 0.46271(10) 0.0568(5) Uani 1 1 d . . . . .
H27A H 0.7195 0.4564 0.4801 0.068 Uiso 1 1 calc R U . . .
C28A C 0.67155(13) 0.41234(16) 0.40587(12) 0.0742(7) Uani 1 1 d . . . . .
H28A H 0.6725 0.4579 0.3859 0.111 Uiso 1 1 calc R U . . .
H28B H 0.6315 0.3861 0.3884 0.111 Uiso 1 1 calc R U . . .
H28C H 0.7069 0.3800 0.4066 0.111 Uiso 1 1 calc R U . . .
C29A C 0.67536(19) 0.36201(17) 0.49430(15) 0.0964(10) Uani 1 1 d . . . . .
H29A H 0.6844 0.3749 0.5319 0.145 Uiso 1 1 calc R U . . .
H29B H 0.7072 0.3266 0.4915 0.145 Uiso 1 1 calc R U . . .
H29C H 0.6333 0.3393 0.4797 0.145 Uiso 1 1 calc R U . . .
F30A F 0.72524(5) 0.60671(6) 0.41940(4) 0.0436(2) Uani 1 1 d . . . . .
C31A C 0.75132(8) 0.73732(10) 0.49402(7) 0.0358(4) Uani 1 1 d . . . . .
C32A C 0.76246(8) 0.76992(10) 0.54328(7) 0.0383(4) Uani 1 1 d . . . . .
F32A F 0.77685(6) 0.72572(6) 0.58723(4) 0.0484(3) Uani 1 1 d . . . . .
C33A C 0.76089(10) 0.84571(11) 0.55147(8) 0.0456(4) Uani 1 1 d . . . . .
F33A F 0.77176(7) 0.87472(7) 0.60033(5) 0.0591(3) Uani 1 1 d . . . . .
C34A C 0.74868(12) 0.89280(11) 0.50840(9) 0.0560(5) Uani 1 1 d . . . . .
F34A F 0.74748(9) 0.96671(7) 0.51546(6) 0.0851(5) Uani 1 1 d . . . . .
C35A C 0.73813(13) 0.86361(12) 0.45859(9) 0.0596(6) Uani 1 1 d . . . . .
F35A F 0.72726(11) 0.91010(8) 0.41672(6) 0.0983(6) Uani 1 1 d . . . . .
C36A C 0.73933(10) 0.78735(11) 0.45224(7) 0.0452(4) Uani 1 1 d . . . . .
F36A F 0.72826(7) 0.76271(7) 0.40199(4) 0.0599(3) Uani 1 1 d . . . . .
Al1B Al 0.94528(2) 0.23520(3) 0.65406(2) 0.03099(10) Uani 1 1 d . . . . .
N1B N 0.89762(7) 0.21152(8) 0.69698(6) 0.0348(3) Uani 1 1 d . . . . .
C1B C 0.92002(9) 0.16541(9) 0.73887(7) 0.0384(4) Uani 1 1 d . . . . .
C2B C 0.98263(9) 0.14126(10) 0.75842(7) 0.0396(4) Uani 1 1 d . . . . .
H2BA H 0.9919 0.1025 0.7843 0.048 Uiso 1 1 calc R U . . .
C3B C 1.03347(9) 0.16715(10) 0.74457(7) 0.0377(4) Uani 1 1 d . . . . .
N3B N 1.02603(7) 0.21148(8) 0.70247(6) 0.0335(3) Uani 1 1 d . . . . .
C4B C 0.87718(11) 0.13980(12) 0.76800(9) 0.0520(5) Uani 1 1 d . . . . .
H4BA H 0.8395 0.1160 0.7427 0.078 Uiso 1 1 calc R U . . .
H4BB H 0.8644 0.1828 0.7845 0.078 Uiso 1 1 calc R U . . .
H4BC H 0.8997 0.1039 0.7958 0.078 Uiso 1 1 calc R U . . .
C5B C 1.09859(10) 0.14424(13) 0.78031(9) 0.0521(5) Uani 1 1 d . . . . .
H5BA H 1.1295 0.1812 0.7778 0.078 Uiso 1 1 calc R U . . .
H5BB H 1.1089 0.0954 0.7691 0.078 Uiso 1 1 calc R U . . .
H5BC H 1.0998 0.1412 0.8173 0.078 Uiso 1 1 calc R U . . .
C6B C 0.83656(9) 0.24725(10) 0.68654(8) 0.0399(4) Uani 1 1 d . . . . .
C7B C 0.83424(10) 0.31283(11) 0.71446(9) 0.0469(4) Uani 1 1 d . . . . .
C8B C 0.77550(12) 0.34772(13) 0.70286(11) 0.0610(6) Uani 1 1 d . . . . .
H8BA H 0.7726 0.3918 0.7217 0.073 Uiso 1 1 calc R U . . .
C9B C 0.72189(11) 0.31968(15) 0.66487(11) 0.0658(7) Uani 1 1 d . . . . .
H9BA H 0.6827 0.3449 0.6571 0.079 Uiso 1 1 calc R U . . .
C10B C 0.72504(10) 0.25526(14) 0.63814(10) 0.0595(6) Uani 1 1 d . . . . .
H10B H 0.6876 0.2361 0.6122 0.071 Uiso 1 1 calc R U . . .
C11B C 0.78184(9) 0.21728(12) 0.64806(8) 0.0468(4) Uani 1 1 d . . . . .
C12B C 0.89217(11) 0.34702(11) 0.75590(9) 0.0517(5) Uani 1 1 d . . . . .
H12B H 0.9295 0.3156 0.7577 0.062 Uiso 1 1 calc R U . . .
C13B C 0.90424(14) 0.42600(13) 0.73945(11) 0.0665(6) Uani 1 1 d . . . . .
H13D H 0.9116 0.4239 0.7053 0.100 Uiso 1 1 calc R U . . .
H13E H 0.9415 0.4471 0.7670 0.100 Uiso 1 1 calc R U . . .
H13F H 0.8673 0.4574 0.7355 0.100 Uiso 1 1 calc R U . . .
C14B C 0.88710(14) 0.34820(14) 0.81168(10) 0.0657(6) Uani 1 1 d . . . . .
H14D H 0.8820 0.2972 0.8226 0.099 Uiso 1 1 calc R U . . .
H14E H 0.8505 0.3782 0.8109 0.099 Uiso 1 1 calc R U . . .
H14F H 0.9256 0.3700 0.8372 0.099 Uiso 1 1 calc R U . . .
C15B C 0.78219(10) 0.14578(12) 0.61800(9) 0.0509(5) Uani 1 1 d . . . . .
H15B H 0.8269 0.1280 0.6290 0.061 Uiso 1 1 calc R U . . .
C16B C 0.74321(13) 0.08450(15) 0.63235(12) 0.0724(7) Uani 1 1 d . . . . .
H16D H 0.7590 0.0769 0.6711 0.109 Uiso 1 1 calc R U . . .
H16E H 0.7471 0.0379 0.6145 0.109 Uiso 1 1 calc R U . . .
H16F H 0.6987 0.0996 0.6205 0.109 Uiso 1 1 calc R U . . .
C17B C 0.75839(11) 0.15831(16) 0.55759(10) 0.0642(6) Uani 1 1 d . . . . .
H17D H 0.7818 0.1996 0.5491 0.096 Uiso 1 1 calc R U . . .
H17E H 0.7132 0.1705 0.5452 0.096 Uiso 1 1 calc R U . . .
H17F H 0.7648 0.1129 0.5397 0.096 Uiso 1 1 calc R U . . .
C18B C 1.08130(8) 0.24202(10) 0.69344(7) 0.0390(4) Uani 1 1 d . . . . .
C19B C 1.11292(9) 0.19990(11) 0.66591(8) 0.0455(4) Uani 1 1 d . . . . .
C20B C 1.16415(10) 0.23248(13) 0.65661(11) 0.0600(6) Uani 1 1 d . . . . .
H20B H 1.1859 0.2051 0.6378 0.072 Uiso 1 1 calc R U . . .
C21B C 1.18408(10) 0.30323(14) 0.67394(12) 0.0669(7) Uani 1 1 d . . . . .
H21B H 1.2193 0.3243 0.6672 0.080 Uiso 1 1 calc R U . . .
C22B C 1.15290(10) 0.34357(13) 0.70108(10) 0.0589(6) Uani 1 1 d . . . . .
H22B H 1.1673 0.3924 0.7132 0.071 Uiso 1 1 calc R U . . .
C23B C 1.10065(9) 0.31479(11) 0.71139(8) 0.0444(4) Uani 1 1 d . . . . .
C24B C 1.09400(11) 0.12121(12) 0.64554(9) 0.0529(5) Uani 1 1 d . . . . .
H24B H 1.0581 0.1053 0.6570 0.064 Uiso 1 1 calc R U . . .
C25B C 1.14872(13) 0.06640(14) 0.66909(12) 0.0718(7) Uani 1 1 d . . . . .
H25D H 1.1649 0.0709 0.7081 0.108 Uiso 1 1 calc R U . . .
H25E H 1.1826 0.0778 0.6552 0.108 Uiso 1 1 calc R U . . .
H25F H 1.1337 0.0154 0.6590 0.108 Uiso 1 1 calc R U . . .
C26B C 1.07154(13) 0.11856(16) 0.58431(11) 0.0695(7) Uani 1 1 d . . . . .
H26D H 1.0382 0.1557 0.5694 0.104 Uiso 1 1 calc R U . . .
H26E H 1.0549 0.0688 0.5719 0.104 Uiso 1 1 calc R U . . .
H26F H 1.1072 0.1295 0.5724 0.104 Uiso 1 1 calc R U . . .
C27B C 1.06757(10) 0.36111(11) 0.74162(8) 0.0505(5) Uani 1 1 d . . . . .
H27B H 1.0243 0.3398 0.7338 0.061 Uiso 1 1 calc R U . . .
C28B C 1.05990(17) 0.44200(15) 0.72377(16) 0.0930(10) Uani 1 1 d . . . . .
H28D H 1.0352 0.4686 0.7420 0.139 Uiso 1 1 calc R U . . .
H28E H 1.0379 0.4444 0.6850 0.139 Uiso 1 1 calc R U . . .
H28F H 1.1017 0.4652 0.7328 0.139 Uiso 1 1 calc R U . . .
C29B C 1.1020(2) 0.3559(3) 0.80120(12) 0.1359(19) Uani 1 1 d . . . . .
H29D H 1.0788 0.3844 0.8199 0.204 Uiso 1 1 calc R U . . .
H29E H 1.1447 0.3765 0.8100 0.204 Uiso 1 1 calc R U . . .
H29F H 1.1047 0.3036 0.8123 0.204 Uiso 1 1 calc R U . . .
F30B F 0.93895(5) 0.32518(5) 0.63815(4) 0.0413(2) Uani 1 1 d . . . . .
C31B C 0.92256(8) 0.17173(11) 0.58882(7) 0.0398(4) Uani 1 1 d . . . . .
C32B C 0.92247(11) 0.09530(12) 0.59217(9) 0.0528(5) Uani 1 1 d . . . . .
F32B F 0.93828(7) 0.06292(7) 0.64134(6) 0.0656(3) Uani 1 1 d . . . . .
C33B C 0.90730(14) 0.04781(15) 0.54874(12) 0.0785(8) Uani 1 1 d . . . . .
F33B F 0.90711(12) -0.02628(10) 0.55501(10) 0.1259(8) Uani 1 1 d . . . . .
C34B C 0.89189(14) 0.0779(2) 0.49887(11) 0.0851(10) Uani 1 1 d . . . . .
F34B F 0.87679(11) 0.03375(15) 0.45559(8) 0.1396(10) Uani 1 1 d . . . . .
C35B C 0.89204(11) 0.15349(19) 0.49271(9) 0.0673(7) Uani 1 1 d . . . . .
F35B F 0.87816(7) 0.18337(13) 0.44353(5) 0.0963(6) Uani 1 1 d . . . . .
C36B C 0.90596(9) 0.19889(13) 0.53701(8) 0.0469(5) Uani 1 1 d . . . . .
F36B F 0.90225(6) 0.27260(8) 0.52828(5) 0.0593(3) Uani 1 1 d . . . . .
Al1C Al 0.47727(2) 0.71470(3) 0.17193(2) 0.03104(10) Uani 1 1 d . . . . .
N1C N 0.43048(6) 0.69794(8) 0.21684(6) 0.0329(3) Uani 1 1 d . . . . .
C1C C 0.45504(8) 0.65940(9) 0.26273(7) 0.0361(4) Uani 1 1 d . . . . .
C2C C 0.51844(9) 0.63962(10) 0.28431(7) 0.0386(4) Uani 1 1 d . . . . .
H2CA H 0.5293 0.6054 0.3133 0.046 Uiso 1 1 calc R U . . .
C3C C 0.56826(8) 0.66418(9) 0.26844(7) 0.0351(3) Uani 1 1 d . . . . .
N3C N 0.55891(6) 0.70081(8) 0.22266(5) 0.0319(3) Uani 1 1 d . . . . .
C4C C 0.41325(10) 0.63795(12) 0.29380(9) 0.0489(5) Uani 1 1 d . . . . .
H4CA H 0.3761 0.6112 0.2703 0.073 Uiso 1 1 calc R U . . .
H4CB H 0.3996 0.6830 0.3076 0.073 Uiso 1 1 calc R U . . .
H4CC H 0.4368 0.6057 0.3237 0.073 Uiso 1 1 calc R U . . .
C5C C 0.63380(9) 0.64890(12) 0.30652(7) 0.0461(4) Uani 1 1 d . . . . .
H5CA H 0.6624 0.6883 0.3033 0.069 Uiso 1 1 calc R U . . .
H5CB H 0.6483 0.6006 0.2979 0.069 Uiso 1 1 calc R U . . .
H5CC H 0.6335 0.6478 0.3432 0.069 Uiso 1 1 calc R U . . .
C6C C 0.36827(8) 0.73126(10) 0.20502(7) 0.0351(3) Uani 1 1 d . . . . .
C7C C 0.36376(9) 0.79990(10) 0.22889(8) 0.0425(4) Uani 1 1 d . . . . .
C8C C 0.30381(10) 0.83162(11) 0.21639(9) 0.0492(5) Uani 1 1 d . . . . .
H8CA H 0.2995 0.8777 0.2324 0.059 Uiso 1 1 calc R U . . .
C9C C 0.25096(9) 0.79793(11) 0.18161(9) 0.0479(5) Uani 1 1 d . . . . .
H9CA H 0.2107 0.8210 0.1733 0.058 Uiso 1 1 calc R U . . .
C10C C 0.25631(9) 0.73075(11) 0.15889(8) 0.0445(4) Uani 1 1 d . . . . .
H10C H 0.2194 0.7077 0.1349 0.053 Uiso 1 1 calc R U . . .
C11C C 0.31462(8) 0.69554(10) 0.17024(7) 0.0375(4) Uani 1 1 d . . . . .
C12C C 0.42076(10) 0.84000(12) 0.26755(10) 0.0548(5) Uani 1 1 d . . . . .
H12C H 0.4592 0.8092 0.2717 0.066 Uiso 1 1 calc R U . . .
C13C C 0.42956(12) 0.91582(13) 0.24479(11) 0.0663(6) Uani 1 1 d . . . . .
H13G H 0.4361 0.9086 0.2106 0.099 Uiso 1 1 calc R U . . .
H13H H 0.4665 0.9410 0.2700 0.099 Uiso 1 1 calc R U . . .
H13I H 0.3918 0.9464 0.2391 0.099 Uiso 1 1 calc R U . . .
C14C C 0.41536(14) 0.84920(16) 0.32279(11) 0.0727(7) Uani 1 1 d . . . . .
H14G H 0.4112 0.8000 0.3373 0.109 Uiso 1 1 calc R U . . .
H14H H 0.3780 0.8794 0.3198 0.109 Uiso 1 1 calc R U . . .
H14I H 0.4533 0.8741 0.3467 0.109 Uiso 1 1 calc R U . . .
C15C C 0.31681(9) 0.61994(11) 0.14545(8) 0.0449(4) Uani 1 1 d . . . . .
H15C H 0.3616 0.6019 0.1593 0.054 Uiso 1 1 calc R U . . .
C16C C 0.27593(11) 0.56325(12) 0.16167(11) 0.0606(6) Uani 1 1 d . . . . .
H16G H 0.2882 0.5625 0.2007 0.091 Uiso 1 1 calc R U . . .
H16H H 0.2821 0.5136 0.1489 0.091 Uiso 1 1 calc R U . . .
H16I H 0.2313 0.5774 0.1458 0.091 Uiso 1 1 calc R U . . .
C17C C 0.29599(10) 0.62482(15) 0.08471(9) 0.0610(6) Uani 1 1 d . . . . .
H17G H 0.3212 0.6628 0.0748 0.092 Uiso 1 1 calc R U . . .
H17H H 0.2511 0.6384 0.0700 0.092 Uiso 1 1 calc R U . . .
H17I H 0.3023 0.5764 0.0703 0.092 Uiso 1 1 calc R U . . .
C18C C 0.61325(8) 0.73009(10) 0.21137(7) 0.0342(3) Uani 1 1 d . . . . .
C19C C 0.64885(8) 0.68264(10) 0.19068(7) 0.0369(4) Uani 1 1 d . . . . .
C20C C 0.70005(9) 0.71330(12) 0.17987(8) 0.0464(4) Uani 1 1 d . . . . .
H20C H 0.7246 0.6823 0.1657 0.056 Uiso 1 1 calc R U . . .
C21C C 0.71569(10) 0.78729(13) 0.18929(10) 0.0545(5) Uani 1 1 d . . . . .
H21C H 0.7509 0.8069 0.1818 0.065 Uiso 1 1 calc R U . . .
C22C C 0.68037(9) 0.83314(12) 0.20956(9) 0.0501(5) Uani 1 1 d . . . . .
H22C H 0.6919 0.8841 0.2163 0.060 Uiso 1 1 calc R U . . .
C23C C 0.62796(8) 0.80606(10) 0.22038(7) 0.0401(4) Uani 1 1 d . . . . .
C24C C 0.63525(8) 0.60011(11) 0.18041(8) 0.0403(4) Uani 1 1 d . . . . .
H24C H 0.5994 0.5867 0.1927 0.048 Uiso 1 1 calc R U . . .
C25C C 0.69272(10) 0.55232(12) 0.21170(9) 0.0511(5) Uani 1 1 d . . . . .
H25G H 0.7054 0.5640 0.2499 0.077 Uiso 1 1 calc R U . . .
H25H H 0.7279 0.5631 0.1991 0.077 Uiso 1 1 calc R U . . .
H25I H 0.6815 0.4994 0.2060 0.077 Uiso 1 1 calc R U . . .
C26C C 0.61555(10) 0.58166(13) 0.12080(8) 0.0520(5) Uani 1 1 d . . . . .
H26G H 0.5793 0.6126 0.1006 0.078 Uiso 1 1 calc R U . . .
H26H H 0.6038 0.5289 0.1152 0.078 Uiso 1 1 calc R U . . .
H26I H 0.6510 0.5916 0.1084 0.078 Uiso 1 1 calc R U . . .
C27C C 0.59083(9) 0.85846(10) 0.24338(8) 0.0448(4) Uani 1 1 d . . . . .
H27C H 0.5488 0.8349 0.2377 0.054 Uiso 1 1 calc R U . . .
C28C C 0.57878(13) 0.93406(13) 0.21550(12) 0.0701(7) Uani 1 1 d . . . . .
H28G H 0.5530 0.9649 0.2304 0.105 Uiso 1 1 calc R U . . .
H28H H 0.5563 0.9269 0.1771 0.105 Uiso 1 1 calc R U . . .
H28I H 0.6193 0.9590 0.2210 0.105 Uiso 1 1 calc R U . . .
C29C C 0.62394(16) 0.86772(18) 0.30312(11) 0.0850(9) Uani 1 1 d . . . . .
H29G H 0.6255 0.8195 0.3209 0.127 Uiso 1 1 calc R U . . .
H29H H 0.6006 0.9037 0.3169 0.127 Uiso 1 1 calc R U . . .
H29I H 0.6671 0.8860 0.3102 0.127 Uiso 1 1 calc R U . . .
F30C F 0.46639(5) 0.80086(6) 0.14757(4) 0.0454(2) Uani 1 1 d . . . . .
C31C C 0.45875(8) 0.64127(11) 0.11185(7) 0.0367(4) Uani 1 1 d . . . . .
C32C C 0.45787(9) 0.56596(11) 0.12187(7) 0.0425(4) Uani 1 1 d . . . . .
F32C F 0.47049(6) 0.54293(6) 0.17305(4) 0.0510(3) Uani 1 1 d . . . . .
C33C C 0.44451(12) 0.51066(14) 0.08350(9) 0.0599(6) Uani 1 1 d . . . . .
F33C F 0.44294(9) 0.43826(8) 0.09631(7) 0.0875(5) Uani 1 1 d . . . . .
C34C C 0.43211(12) 0.53108(17) 0.03159(10) 0.0681(7) Uani 1 1 d . . . . .
F34C F 0.41958(10) 0.47864(12) -0.00665(7) 0.1091(7) Uani 1 1 d . . . . .
C35C C 0.43271(11) 0.60495(18) 0.01858(8) 0.0635(7) Uani 1 1 d . . . . .
F35C F 0.42029(8) 0.62570(13) -0.03270(5) 0.0947(6) Uani 1 1 d . . . . .
C36C C 0.44526(9) 0.65826(13) 0.05848(8) 0.0474(5) Uani 1 1 d . . . . .
F36C F 0.44363(7) 0.73003(9) 0.04306(5) 0.0666(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
F30A Al1A N3A 110.41(6) . .
F30A Al1A N1A 111.51(6) . .
N3A Al1A N1A 98.85(6) . .
F30A Al1A C31A 109.68(7) . .
N3A Al1A C31A 114.35(7) . .
N1A Al1A C31A 111.70(7) . .
C1A N1A C6A 120.80(14) . .
C1A N1A Al1A 121.92(12) . .
C6A N1A Al1A 117.28(10) . .
N1A C1A C2A 122.80(16) . .
N1A C1A C4A 120.38(16) . .
C2A C1A C4A 116.80(15) . .
C3A C2A C1A 127.56(16) . .
N3A C3A C2A 123.24(16) . .
N3A C3A C5A 119.13(17) . .
C2A C3A C5A 117.63(17) . .
C3A N3A C18A 119.05(15) . .
C3A N3A Al1A 121.30(12) . .
C18A N3A Al1A 119.08(12) . .
C7A C6A C11A 121.67(16) . .
C7A C6A N1A 119.15(15) . .
C11A C6A N1A 119.10(15) . .
C8A C7A C6A 117.71(17) . .
C8A C7A C12A 118.98(17) . .
C6A C7A C12A 123.30(16) . .
C9A C8A C7A 121.94(18) . .
C8A C9A C10A 119.15(18) . .
C9A C10A C11A 121.86(18) . .
C10A C11A C6A 117.67(17) . .
C10A C11A C15A 118.40(16) . .
C6A C11A C15A 123.90(16) . .
C7A C12A C14A 110.70(17) . .
C7A C12A C13A 111.81(16) . .
C14A C12A C13A 110.79(18) . .
C11A C15A C17A 112.20(16) . .
C11A C15A C16A 110.84(17) . .
C17A C15A C16A 109.26(18) . .
C19A C18A C23A 122.00(17) . .
C19A C18A N3A 120.86(17) . .
C23A C18A N3A 117.11(17) . .
C18A C19A C20A 117.9(2) . .
C18A C19A C24A 123.39(17) . .
C20A C19A C24A 118.7(2) . .
C21A C20A C19A 120.7(2) . .
C22A C21A C20A 120.7(2) . .
C21A C22A C23A 121.1(2) . .
C22A C23A C18A 117.6(2) . .
C22A C23A C27A 119.32(19) . .
C18A C23A C27A 123.08(18) . .
C26A C24A C19A 111.9(2) . .
C26A C24A C25A 111.4(2) . .
C19A C24A C25A 110.9(2) . .
C23A C27A C28A 111.7(2) . .
C23A C27A C29A 112.0(2) . .
C28A C27A C29A 110.1(2) . .
C32A C31A C36A 114.38(17) . .
C32A C31A Al1A 122.63(13) . .
C36A C31A Al1A 122.98(14) . .
F32A C32A C33A 116.75(16) . .
F32A C32A C31A 119.02(16) . .
C33A C32A C31A 124.23(17) . .
F33A C33A C34A 119.25(18) . .
F33A C33A C32A 121.94(18) . .
C34A C33A C32A 118.81(18) . .
F34A C34A C35A 120.6(2) . .
F34A C34A C33A 119.9(2) . .
C35A C34A C33A 119.52(19) . .
F35A C35A C34A 119.22(19) . .
F35A C35A C36A 121.2(2) . .
C34A C35A C36A 119.59(19) . .
F36A C36A C35A 116.21(17) . .
F36A C36A C31A 120.33(17) . .
C35A C36A C31A 123.45(18) . .
F30B Al1B N1B 111.10(6) . .
F30B Al1B N3B 111.85(6) . .
N1B Al1B N3B 98.80(7) . .
F30B Al1B C31B 111.02(7) . .
N1B Al1B C31B 112.12(7) . .
N3B Al1B C31B 111.43(7) . .
C1B N1B C6B 119.29(14) . .
C1B N1B Al1B 121.35(12) . .
C6B N1B Al1B 119.26(11) . .
N1B C1B C2B 122.94(16) . .
N1B C1B C4B 119.66(17) . .
C2B C1B C4B 117.36(16) . .
C1B C2B C3B 127.87(16) . .
N3B C3B C2B 122.87(17) . .
N3B C3B C5B 120.33(17) . .
C2B C3B C5B 116.79(16) . .
C3B N3B C18B 119.81(15) . .
C3B N3B Al1B 121.38(12) . .
C18B N3B Al1B 118.81(11) . .
C7B C6B C11B 121.49(18) . .
C7B C6B N1B 118.33(18) . .
C11B C6B N1B 120.15(17) . .
C8B C7B C6B 117.7(2) . .
C8B C7B C12B 119.33(19) . .
C6B C7B C12B 123.00(18) . .
C9B C8B C7B 121.5(2) . .
C10B C9B C8B 120.0(2) . .
C9B C10B C11B 121.5(2) . .
C10B C11B C6B 117.8(2) . .
C10B C11B C15B 119.1(2) . .
C6B C11B C15B 123.03(18) . .
C7B C12B C14B 112.22(19) . .
C7B C12B C13B 111.0(2) . .
C14B C12B C13B 110.19(18) . .
C11B C15B C17B 111.7(2) . .
C11B C15B C16B 111.46(18) . .
C17B C15B C16B 110.2(2) . .
C23B C18B C19B 121.48(17) . .
C23B C18B N3B 118.38(17) . .
C19B C18B N3B 120.11(17) . .
C20B C19B C18B 118.0(2) . .
C20B C19B C24B 118.28(19) . .
C18B C19B C24B 123.72(17) . .
C21B C20B C19B 121.6(2) . .
C20B C21B C22B 119.8(2) . .
C21B C22B C23B 121.9(2) . .
C22B C23B C18B 117.3(2) . .
C22B C23B C27B 120.26(19) . .
C18B C23B C27B 122.42(17) . .
C19B C24B C25B 111.3(2) . .
C19B C24B C26B 110.96(19) . .
C25B C24B C26B 109.8(2) . .
C29B C27B C28B 110.5(3) . .
C29B C27B C23B 110.9(2) . .
C28B C27B C23B 112.3(2) . .
C32B C31B C36B 114.12(18) . .
C32B C31B Al1B 121.28(15) . .
C36B C31B Al1B 124.59(15) . .
F32B C32B C31B 118.79(18) . .
F32B C32B C33B 116.7(2) . .
C31B C32B C33B 124.5(2) . .
F33B C33B C34B 120.2(3) . .
F33B C33B C32B 121.2(3) . .
C34B C33B C32B 118.6(3) . .
F34B C34B C33B 120.6(3) . .
F34B C34B C35B 119.5(3) . .
C33B C34B C35B 119.9(2) . .
F35B C35B C34B 120.1(2) . .
F35B C35B C36B 120.4(3) . .
C34B C35B C36B 119.5(2) . .
F36B C36B C35B 116.9(2) . .
F36B C36B C31B 119.88(18) . .
C35B C36B C31B 123.3(2) . .
F30C Al1C N1C 111.08(6) . .
F30C Al1C N3C 112.26(6) . .
N1C Al1C N3C 98.37(6) . .
F30C Al1C C31C 109.70(7) . .
N1C Al1C C31C 113.48(7) . .
N3C Al1C C31C 111.61(7) . .
C1C N1C C6C 118.02(14) . .
C1C N1C Al1C 121.21(12) . .
C6C N1C Al1C 120.60(11) . .
N1C C1C C2C 123.21(16) . .
N1C C1C C4C 119.56(16) . .
C2C C1C C4C 117.21(16) . .
C1C C2C C3C 127.71(16) . .
N3C C3C C2C 122.75(16) . .
N3C C3C C5C 120.98(16) . .
C2C C3C C5C 116.25(16) . .
C3C N3C C18C 119.21(14) . .
C3C N3C Al1C 121.75(12) . .
C18C N3C Al1C 119.04(10) . .
C11C C6C C7C 121.33(16) . .
C11C C6C N1C 120.16(15) . .
C7C C6C N1C 118.50(16) . .
C8C C7C C6C 117.69(18) . .
C8C C7C C12C 119.30(17) . .
C6C C7C C12C 123.00(17) . .
C9C C8C C7C 121.62(18) . .
C8C C9C C10C 119.80(18) . .
C9C C10C C11C 121.50(18) . .
C10C C11C C6C 118.04(17) . .
C10C C11C C15C 118.76(17) . .
C6C C11C C15C 123.18(16) . .
C7C C12C C14C 111.96(19) . .
C7C C12C C13C 110.3(2) . .
C14C C12C C13C 110.55(19) . .
C11C C15C C17C 111.54(18) . .
C11C C15C C16C 110.89(16) . .
C17C C15C C16C 110.14(18) . .
C23C C18C C19C 121.43(16) . .
C23C C18C N3C 118.71(15) . .
C19C C18C N3C 119.84(15) . .
C20C C19C C18C 117.87(17) . .
C20C C19C C24C 118.48(16) . .
C18C C19C C24C 123.64(16) . .
C21C C20C C19C 121.39(19) . .
C20C C21C C22C 120.10(19) . .
C21C C22C C23C 121.22(19) . .
C22C C23C C18C 117.96(18) . .
C22C C23C C27C 119.42(17) . .
C18C C23C C27C 122.58(17) . .
C19C C24C C26C 111.47(17) . .
C19C C24C C25C 111.52(15) . .
C26C C24C C25C 109.27(16) . .
C29C C27C C23C 110.62(18) . .
C29C C27C C28C 110.8(2) . .
C23C C27C C28C 112.48(18) . .
C32C C31C C36C 113.75(18) . .
C32C C31C Al1C 120.15(13) . .
C36C C31C Al1C 126.10(16) . .
F32C C32C C31C 118.73(16) . .
F32C C32C C33C 116.23(19) . .
C31C C32C C33C 125.04(19) . .
F33C C33C C34C 120.2(2) . .
F33C C33C C32C 121.5(2) . .
C34C C33C C32C 118.3(2) . .
F34C C34C C33C 119.8(3) . .
F34C C34C C35C 120.2(2) . .
C33C C34C C35C 120.0(2) . .
F35C C35C C34C 120.4(2) . .
F35C C35C C36C 120.3(3) . .
C34C C35C C36C 119.3(2) . .
F36C C36C C31C 119.85(19) . .
F36C C36C C35C 116.61(19) . .
C31C C36C C35C 123.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1A F30A 1.6582(11) .
Al1A N3A 1.8671(15) .
Al1A N1A 1.8809(14) .
Al1A C31A 1.9993(18) .
N1A C1A 1.337(2) .
N1A C6A 1.460(2) .
C1A C2A 1.403(3) .
C1A C4A 1.506(2) .
C2A C3A 1.391(3) .
C3A N3A 1.341(2) .
C3A C5A 1.516(3) .
N3A C18A 1.456(2) .
C6A C7A 1.402(3) .
C6A C11A 1.406(2) .
C7A C8A 1.396(3) .
C7A C12A 1.519(3) .
C8A C9A 1.379(3) .
C9A C10A 1.381(3) .
C10A C11A 1.396(3) .
C11A C15A 1.519(3) .
C12A C14A 1.527(3) .
C12A C13A 1.528(3) .
C15A C17A 1.529(3) .
C15A C16A 1.536(3) .
C18A C19A 1.395(3) .
C18A C23A 1.409(3) .
C19A C20A 1.403(3) .
C19A C24A 1.521(3) .
C20A C21A 1.382(4) .
C21A C22A 1.369(4) .
C22A C23A 1.400(3) .
C23A C27A 1.517(3) .
C24A C26A 1.520(4) .
C24A C25A 1.532(4) .
C27A C28A 1.520(3) .
C27A C29A 1.528(4) .
C31A C32A 1.379(3) .
C31A C36A 1.382(3) .
C32A F32A 1.358(2) .
C32A C33A 1.379(3) .
C33A F33A 1.344(2) .
C33A C34A 1.375(3) .
C34A F34A 1.340(2) .
C34A C35A 1.370(3) .
C35A F35A 1.346(2) .
C35A C36A 1.379(3) .
C36A F36A 1.350(2) .
Al1B F30B 1.6619(11) .
Al1B N1B 1.8698(14) .
Al1B N3B 1.8789(15) .
Al1B C31B 1.9916(19) .
N1B C1B 1.340(2) .
N1B C6B 1.455(2) .
C1B C2B 1.393(3) .
C1B C4B 1.505(2) .
C2B C3B 1.399(3) .
C3B N3B 1.338(2) .
C3B C5B 1.504(3) .
N3B C18B 1.455(2) .
C6B C7B 1.402(3) .
C6B C11B 1.409(3) .
C7B C8B 1.399(3) .
C7B C12B 1.517(3) .
C8B C9B 1.375(4) .
C9B C10B 1.372(4) .
C10B C11B 1.392(3) .
C11B C15B 1.513(3) .
C12B C14B 1.531(3) .
C12B C13B 1.535(3) .
C15B C17B 1.528(3) .
C15B C16B 1.536(3) .
C18B C23B 1.406(3) .
C18B C19B 1.407(3) .
C19B C20B 1.391(3) .
C19B C24B 1.519(3) .
C20B C21B 1.371(4) .
C21B C22B 1.376(4) .
C22B C23B 1.397(3) .
C23B C27B 1.520(3) .
C24B C25B 1.531(3) .
C24B C26B 1.534(4) .
C27B C29B 1.510(4) .
C27B C28B 1.518(3) .
C31B C32B 1.373(3) .
C31B C36B 1.388(3) .
C32B F32B 1.364(3) .
C32B C33B 1.382(3) .
C33B F33B 1.339(4) .
C33B C34B 1.363(5) .
C34B F34B 1.342(3) .
C34B C35B 1.366(5) .
C35B F35B 1.349(3) .
C35B C36B 1.378(3) .
C36B F36B 1.340(3) .
Al1C F30C 1.6610(11) .
Al1C N1C 1.8741(14) .
Al1C N3C 1.8845(14) .
Al1C C31C 2.0028(18) .
N1C C1C 1.346(2) .
N1C C6C 1.454(2) .
C1C C2C 1.389(3) .
C1C C4C 1.504(2) .
C2C C3C 1.401(3) .
C3C N3C 1.337(2) .
C3C C5C 1.499(2) .
N3C C18C 1.457(2) .
C6C C11C 1.398(3) .
C6C C7C 1.405(2) .
C7C C8C 1.396(3) .
C7C C12C 1.520(3) .
C8C C9C 1.370(3) .
C9C C10C 1.372(3) .
C10C C11C 1.393(3) .
C11C C15C 1.517(3) .
C12C C14C 1.528(4) .
C12C C13C 1.530(3) .
C15C C17C 1.525(3) .
C15C C16C 1.531(3) .
C18C C23C 1.403(3) .
C18C C19C 1.407(2) .
C19C C20C 1.395(3) .
C19C C24C 1.517(3) .
C20C C21C 1.374(3) .
C21C C22C 1.378(3) .
C22C C23C 1.397(3) .
C23C C27C 1.522(3) .
C24C C26C 1.531(3) .
C24C C25C 1.536(3) .
C27C C29C 1.516(3) .
C27C C28C 1.525(3) .
C31C C32C 1.378(3) .
C31C C36C 1.382(3) .
C32C F32C 1.359(2) .
C32C C33C 1.381(3) .
C33C F33C 1.346(3) .
C33C C34C 1.364(4) .
C34C F34C 1.343(3) .
C34C C35C 1.371(4) .
C35C F35C 1.350(3) .
C35C C36C 1.385(3) .
C36C F36C 1.348(3) .
