#------------------------------------------------------------------------------
#$Date: 2022-07-24 01:05:57 +0300 (Sun, 24 Jul 2022) $
#$Revision: 276909 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130379.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_7130379
loop_
_publ_author_name
'Krempner, Clemens'
'Manankandayalage, Chamila'
'Katakam, Nandakumar'
'Unruh, Daniel K.'
'Aquino, Adelia'
_publ_section_title
;
 Intramolecular Frustrated Lewis Pair Mediated Approach to the C=O Bond
 Activation and Cleavage of Carbon Dioxide
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03413A
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C38 H30 Al B F15 N3 O2'
_chemical_formula_weight         883.44
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-02-17T14:44:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2021-12-10 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7204(2)
_cell_length_b                   10.81340(10)
_cell_length_c                   18.6892(2)
_cell_measurement_reflns_used    50961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.324
_cell_measurement_theta_min      2.328
_cell_volume                     3783.28(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.70a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.70a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.70a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456148
_diffrn_orient_matrix_UB_12      0.0767246
_diffrn_orient_matrix_UB_13      -0.0523059
_diffrn_orient_matrix_UB_21      0.0625335
_diffrn_orient_matrix_UB_22      -0.0023862
_diffrn_orient_matrix_UB_23      0.0535343
_diffrn_orient_matrix_UB_31      0.0280003
_diffrn_orient_matrix_UB_32      -0.1200714
_diffrn_orient_matrix_UB_33      -0.0344364
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66315
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.495
_diffrn_reflns_theta_min         4.722
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.70a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 3606 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7871
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0347P)²+0.7084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.9
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                7763
_reflns_number_total             7871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03413a2.cif
_cod_data_source_block           4
_cod_database_code               7130379
_shelx_estimated_absorpt_t_min   0.673
_shelx_estimated_absorpt_t_max   0.792
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Al1 Al 0.56030(3) 0.63568(5) 0.46460(3) 0.01647(11) Uani 1 1 d . . . . .
F1 F 0.41084(6) 0.65201(12) 0.55693(7) 0.0298(3) Uani 1 1 d . . . . .
F2 F 0.38739(7) 0.73202(13) 0.68927(8) 0.0345(3) Uani 1 1 d . . . . .
F3 F 0.49572(8) 0.82174(13) 0.76977(7) 0.0359(3) Uani 1 1 d . . . . .
F4 F 0.63187(7) 0.82579(13) 0.71568(7) 0.0354(3) Uani 1 1 d . . . . .
F5 F 0.65686(6) 0.73969(12) 0.58294(7) 0.0283(3) Uani 1 1 d . . . . .
F6 F 0.55268(7) 0.93472(11) 0.47647(7) 0.0317(3) Uani 1 1 d . . . . .
F7 F 0.59856(8) 1.11015(12) 0.38634(9) 0.0410(3) Uani 1 1 d . . . . .
F8 F 0.66301(8) 1.04617(13) 0.26083(9) 0.0416(4) Uani 1 1 d . . . . .
F9 F 0.68749(7) 0.80406(14) 0.23034(8) 0.0376(3) Uani 1 1 d . . . . .
F10 F 0.64236(7) 0.62717(11) 0.32107(7) 0.0276(3) Uani 1 1 d . . . . .
F11 F 0.52426(6) 0.34739(11) 0.40980(7) 0.0269(3) Uani 1 1 d . . . . .
F12 F 0.39952(7) 0.25651(11) 0.36108(8) 0.0333(3) Uani 1 1 d . . . . .
F13 F 0.28858(7) 0.40912(13) 0.33453(9) 0.0391(3) Uani 1 1 d . . . . .
F14 F 0.29904(6) 0.65466(13) 0.36469(9) 0.0359(3) Uani 1 1 d . . . . .
F15 F 0.42187(6) 0.74612(10) 0.41776(7) 0.0257(3) Uani 1 1 d . . . . .
O1 O 0.59277(7) 0.38947(12) 0.54479(8) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.63594(7) 0.53164(11) 0.47082(7) 0.0184(3) Uani 1 1 d . . . . .
N1 N 0.70524(8) 0.37039(14) 0.49975(9) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.76086(8) 0.43420(15) 0.39345(9) 0.0217(3) Uani 1 1 d . . . . .
N3 N 0.81300(8) 0.47741(15) 0.50527(10) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.64148(9) 0.43025(16) 0.50591(10) 0.0167(3) Uani 1 1 d . . . . .
C2 C 0.71843(10) 0.24859(16) 0.52910(11) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.66661(10) 0.19483(17) 0.57306(11) 0.0206(4) Uani 1 1 d . . . . .
C4 C 0.68321(11) 0.07385(19) 0.59532(13) 0.0280(4) Uani 1 1 d . . . . .
H4 H 0.649523 0.031314 0.624294 0.034 Uiso 1 1 calc R U . . .
C5 C 0.74600(11) 0.01325(19) 0.57733(13) 0.0287(4) Uani 1 1 d . . . . .
H5 H 0.754665 -0.068176 0.594326 0.034 Uiso 1 1 calc R U . . .
C6 C 0.79588(11) 0.07166(18) 0.53464(12) 0.0252(4) Uani 1 1 d . . . . .
H6 H 0.839478 0.031619 0.522788 0.03 Uiso 1 1 calc R U . . .
C7 C 0.78141(10) 0.18972(18) 0.50929(12) 0.0230(4) Uani 1 1 d . . . . .
H7 H 0.814415 0.230099 0.478548 0.028 Uiso 1 1 calc R U . . .
C8 C 0.76196(9) 0.43146(16) 0.46373(11) 0.0194(3) Uani 1 1 d . . . . .
C9 C 0.71238(11) 0.35566(19) 0.35137(12) 0.0258(4) Uani 1 1 d . . . . .
H9A H 0.670332 0.403776 0.337215 0.039 Uiso 1 1 calc R U . . .
H9B H 0.697321 0.284791 0.380366 0.039 Uiso 1 1 calc R U . . .
H9C H 0.737193 0.326067 0.308485 0.039 Uiso 1 1 calc R U . . .
C10 C 0.80135(11) 0.5260(2) 0.35146(12) 0.0282(4) Uani 1 1 d . . . . .
H10A H 0.844104 0.486928 0.331359 0.042 Uiso 1 1 calc R U . . .
H10B H 0.815519 0.594691 0.382592 0.042 Uiso 1 1 calc R U . . .
H10C H 0.771322 0.557416 0.31254 0.042 Uiso 1 1 calc R U . . .
C11 C 0.80010(12) 0.5003(2) 0.58150(13) 0.0312(4) Uani 1 1 d . . . . .
H11A H 0.832449 0.565297 0.598442 0.047 Uiso 1 1 calc R U . . .
H11B H 0.8087 0.42422 0.608616 0.047 Uiso 1 1 calc R U . . .
H11C H 0.75051 0.526849 0.588395 0.047 Uiso 1 1 calc R U . . .
C12 C 0.88846(10) 0.4847(2) 0.48339(13) 0.0303(5) Uani 1 1 d . . . . .
H12A H 0.894545 0.444006 0.43694 0.045 Uiso 1 1 calc R U . . .
H12B H 0.918336 0.443383 0.519185 0.045 Uiso 1 1 calc R U . . .
H12C H 0.902704 0.571676 0.479471 0.045 Uiso 1 1 calc R U . . .
C13 C 0.51911(10) 0.20685(18) 0.59120(11) 0.0218(4) Uani 1 1 d . . . . .
H13 H 0.514565 0.171951 0.54186 0.026 Uiso 1 1 calc R U . . .
C14 C 0.51141(11) 0.10009(19) 0.64558(12) 0.0267(4) Uani 1 1 d . . . . .
H14A H 0.460606 0.074798 0.647018 0.032 Uiso 1 1 calc R U . . .
H14B H 0.539254 0.028565 0.627808 0.032 Uiso 1 1 calc R U . . .
C15 C 0.53565(11) 0.12850(19) 0.72225(12) 0.0278(4) Uani 1 1 d . . . . .
H15A H 0.546683 0.049217 0.74633 0.033 Uiso 1 1 calc R U . . .
H15B H 0.495098 0.166616 0.74813 0.033 Uiso 1 1 calc R U . . .
C16 C 0.60100(11) 0.21420(19) 0.72992(12) 0.0260(4) Uani 1 1 d . . . . .
H16A H 0.644742 0.164697 0.721837 0.031 Uiso 1 1 calc R U . . .
H16B H 0.602688 0.245322 0.779713 0.031 Uiso 1 1 calc R U . . .
C17 C 0.60215(11) 0.32594(18) 0.67866(11) 0.0221(4) Uani 1 1 d . . . . .
H17 H 0.64905 0.369245 0.683959 0.027 Uiso 1 1 calc R U . . .
C18 C 0.54163(11) 0.42032(18) 0.69249(12) 0.0264(4) Uani 1 1 d . . . . .
H18A H 0.542173 0.44279 0.743841 0.032 Uiso 1 1 calc R U . . .
H18B H 0.552019 0.496307 0.664835 0.032 Uiso 1 1 calc R U . . .
C19 C 0.46590(12) 0.3757(2) 0.67291(13) 0.0293(5) Uani 1 1 d . . . . .
H19A H 0.448388 0.320796 0.711491 0.035 Uiso 1 1 calc R U . . .
H19B H 0.43377 0.448362 0.670939 0.035 Uiso 1 1 calc R U . . .
C20 C 0.46086(10) 0.3061(2) 0.60141(12) 0.0257(4) Uani 1 1 d . . . . .
H20A H 0.464304 0.366647 0.561828 0.031 Uiso 1 1 calc R U . . .
H20B H 0.413436 0.265975 0.598236 0.031 Uiso 1 1 calc R U . . .
C21 C 0.53541(11) 0.69265(17) 0.56329(11) 0.0196(4) Uani 1 1 d . . . . .
C22 C 0.46813(10) 0.69376(17) 0.59406(11) 0.0224(4) Uani 1 1 d . . . . .
C23 C 0.45396(11) 0.73472(18) 0.66269(12) 0.0247(4) Uani 1 1 d . . . . .
C24 C 0.50918(12) 0.77929(18) 0.70394(11) 0.0260(4) Uani 1 1 d . . . . .
C25 C 0.57770(12) 0.78113(18) 0.67615(11) 0.0248(4) Uani 1 1 d . . . . .
C26 C 0.58882(10) 0.73783(17) 0.60754(11) 0.0212(4) Uani 1 1 d . . . . .
C27 C 0.59637(10) 0.77284(17) 0.40302(11) 0.0196(4) Uani 1 1 d . . . . .
C28 C 0.58660(10) 0.89777(19) 0.41628(12) 0.0238(4) Uani 1 1 d . . . . .
C29 C 0.60908(11) 0.99042(18) 0.37034(13) 0.0287(5) Uani 1 1 d . . . . .
C30 C 0.64248(11) 0.9586(2) 0.30715(13) 0.0296(5) Uani 1 1 d . . . . .
C31 C 0.65417(10) 0.8354(2) 0.29130(12) 0.0269(4) Uani 1 1 d . . . . .
C32 C 0.63088(10) 0.74697(18) 0.33918(11) 0.0213(4) Uani 1 1 d . . . . .
C33 C 0.47813(10) 0.55111(17) 0.41656(10) 0.0191(4) Uani 1 1 d . . . . .
C34 C 0.46996(10) 0.42750(18) 0.39990(11) 0.0212(4) Uani 1 1 d . . . . .
C35 C 0.40706(11) 0.37850(18) 0.37306(12) 0.0244(4) Uani 1 1 d . . . . .
C36 C 0.34963(10) 0.4556(2) 0.36014(12) 0.0271(4) Uani 1 1 d . . . . .
C37 C 0.35510(11) 0.57978(19) 0.37541(12) 0.0255(4) Uani 1 1 d . . . . .
C38 C 0.41858(10) 0.62328(17) 0.40279(11) 0.0206(4) Uani 1 1 d . . . . .
B1 B 0.59691(11) 0.27107(19) 0.59854(12) 0.0190(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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.213 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.009 0.0039 '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 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -4 -8 0.1025
9 -5 -1 0.1113
5 5 8 0.0874
11 0 5 0.0979
-3 6 6 0.1225
-10 -1 -6 0.1086
-5 -3 10 0.103
6 0 -11 0.1058
-1 7 -1 0.0913
0 -1 -12 0.1001
-4 6 -2 0.1007
-2 3 11 0.1231
-1 2 -12 0.1095
-7 -1 -10 0.1075
-6 -6 -3 0.0742
-9 -4 -1 0.0769
-6 -6 1 0.0659
1 -2 12 0.0984
-1 1 12 0.1037
7 0 10 0.1002
-1 5 8 0.1077
12 -1 1 0.0904
10 3 5 0.0796
12 -1 -3 0.0872
11 3 0 0.0808
7 6 2 0.0856
5 5 -6 0.1041
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
O2 Al1 C27 103.53(7) . . ?
O2 Al1 C21 108.31(7) . . ?
C27 Al1 C21 112.45(8) . . ?
O2 Al1 C33 110.22(7) . . ?
C27 Al1 C33 109.93(8) . . ?
C21 Al1 C33 112.05(8) . . ?
C1 O1 B1 127.06(14) . . ?
C1 O2 Al1 128.83(12) . . ?
C1 N1 C8 118.31(15) . . ?
C1 N1 C2 123.32(15) . . ?
C8 N1 C2 118.36(15) . . ?
C8 N2 C9 122.08(17) . . ?
C8 N2 C10 122.61(18) . . ?
C9 N2 C10 114.91(17) . . ?
C8 N3 C11 120.85(17) . . ?
C8 N3 C12 123.24(19) . . ?
C11 N3 C12 114.76(17) . . ?
O1 C1 O2 122.80(16) . . ?
O1 C1 N1 121.47(17) . . ?
O2 C1 N1 115.71(16) . . ?
C7 C2 C3 123.69(17) . . ?
C7 C2 N1 117.41(17) . . ?
C3 C2 N1 118.86(16) . . ?
C2 C3 C4 114.02(17) . . ?
C2 C3 B1 121.44(16) . . ?
C4 C3 B1 124.44(17) . . ?
C5 C4 C3 123.68(19) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C6 C5 C4 119.80(18) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 119.06(18) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C2 119.72(18) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
N2 C8 N3 125.96(18) . . ?
N2 C8 N1 118.20(17) . . ?
N3 C8 N1 115.79(18) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C20 C13 C14 111.88(17) . . ?
C20 C13 B1 109.09(16) . . ?
C14 C13 B1 110.41(16) . . ?
C20 C13 H13 108.5 . . ?
C14 C13 H13 108.5 . . ?
B1 C13 H13 108.5 . . ?
C15 C14 C13 115.93(17) . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C14 C15 C16 116.23(17) . . ?
C14 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
C14 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 C17 115.11(17) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 113.76(17) . . ?
C16 C17 B1 106.71(16) . . ?
C18 C17 B1 110.69(16) . . ?
C16 C17 H17 108.5 . . ?
C18 C17 H17 108.5 . . ?
B1 C17 H17 108.5 . . ?
C19 C18 C17 115.31(17) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C18 114.59(17) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C13 113.91(17) . . ?
C19 C20 H20A 108.8 . . ?
C13 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C13 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C26 113.90(18) . . ?
C22 C21 Al1 126.70(15) . . ?
C26 C21 Al1 119.39(15) . . ?
F1 C22 C23 115.47(18) . . ?
F1 C22 C21 120.29(18) . . ?
C23 C22 C21 124.23(19) . . ?
F2 C23 C24 119.84(19) . . ?
F2 C23 C22 120.97(19) . . ?
C24 C23 C22 119.19(19) . . ?
F3 C24 C23 119.6(2) . . ?
F3 C24 C25 120.99(19) . . ?
C23 C24 C25 119.39(19) . . ?
F4 C25 C26 121.2(2) . . ?
F4 C25 C24 119.87(19) . . ?
C26 C25 C24 118.90(19) . . ?
F5 C26 C25 116.86(18) . . ?
F5 C26 C21 118.75(18) . . ?
C25 C26 C21 124.38(19) . . ?
C32 C27 C28 114.36(17) . . ?
C32 C27 Al1 120.30(14) . . ?
C28 C27 Al1 125.24(16) . . ?
F6 C28 C29 116.40(18) . . ?
F6 C28 C27 119.93(18) . . ?
C29 C28 C27 123.7(2) . . ?
F7 C29 C30 119.8(2) . . ?
F7 C29 C28 121.0(2) . . ?
C30 C29 C28 119.2(2) . . ?
F8 C30 C29 120.5(2) . . ?
F8 C30 C31 119.8(2) . . ?
C29 C30 C31 119.69(19) . . ?
F9 C31 C32 121.5(2) . . ?
F9 C31 C30 119.91(19) . . ?
C32 C31 C30 118.6(2) . . ?
F10 C32 C31 116.73(19) . . ?
F10 C32 C27 118.81(17) . . ?
C31 C32 C27 124.46(19) . . ?
C34 C33 C38 114.48(17) . . ?
C34 C33 Al1 128.92(14) . . ?
C38 C33 Al1 116.39(14) . . ?
F11 C34 C33 120.50(17) . . ?
F11 C34 C35 116.41(17) . . ?
C33 C34 C35 123.09(18) . . ?
F12 C35 C36 118.73(18) . . ?
F12 C35 C34 121.63(18) . . ?
C36 C35 C34 119.61(18) . . ?
F13 C36 C37 120.28(19) . . ?
F13 C36 C35 120.09(19) . . ?
C37 C36 C35 119.61(18) . . ?
F14 C37 C38 121.66(18) . . ?
F14 C37 C36 119.99(18) . . ?
C38 C37 C36 118.33(18) . . ?
F15 C38 C37 116.72(17) . . ?
F15 C38 C33 118.43(16) . . ?
C37 C38 C33 124.85(18) . . ?
C17 B1 C3 114.34(16) . . ?
C17 B1 C13 106.92(16) . . ?
C3 B1 C13 118.86(16) . . ?
C17 B1 O1 106.62(15) . . ?
C3 B1 O1 104.93(14) . . ?
C13 B1 O1 104.01(14) . . ?
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 O2 1.8123(13) . ?
Al1 C27 1.9951(19) . ?
Al1 C21 2.000(2) . ?
Al1 C33 2.0022(19) . ?
F1 C22 1.355(2) . ?
F2 C23 1.342(2) . ?
F3 C24 1.337(2) . ?
F4 C25 1.344(2) . ?
F5 C26 1.354(2) . ?
F6 C28 1.352(3) . ?
F7 C29 1.343(2) . ?
F8 C30 1.339(2) . ?
F9 C31 1.342(3) . ?
F10 C32 1.356(2) . ?
F11 C34 1.348(2) . ?
F12 C35 1.345(2) . ?
F13 C36 1.337(2) . ?
F14 C37 1.341(2) . ?
F15 C38 1.359(2) . ?
O1 C1 1.246(2) . ?
O1 B1 1.629(2) . ?
O2 C1 1.282(2) . ?
N1 C1 1.363(2) . ?
N1 C8 1.420(2) . ?
N1 C2 1.448(2) . ?
N2 C8 1.314(3) . ?
N2 C9 1.471(3) . ?
N2 C10 1.475(2) . ?
N3 C8 1.328(3) . ?
N3 C11 1.466(3) . ?
N3 C12 1.473(2) . ?
C2 C7 1.390(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.407(3) . ?
C3 B1 1.615(3) . ?
C4 C5 1.387(3) . ?
C4 H4 0.95 . ?
C5 C6 1.381(3) . ?
C5 H5 0.95 . ?
C6 C7 1.388(3) . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C20 1.542(3) . ?
C13 C14 1.545(3) . ?
C13 B1 1.619(3) . ?
C13 H13 1 . ?
C14 C15 1.534(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.541(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.542(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.547(3) . ?
C17 B1 1.614(3) . ?
C17 H17 1 . ?
C18 C19 1.542(3) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.537(3) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.385(3) . ?
C21 C26 1.386(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.377(3) . ?
C24 C25 1.384(3) . ?
C25 C26 1.381(3) . ?
C27 C32 1.385(3) . ?
C27 C28 1.386(3) . ?
C28 C29 1.385(3) . ?
C29 C30 1.380(4) . ?
C30 C31 1.383(3) . ?
C31 C32 1.380(3) . ?
C33 C34 1.381(3) . ?
C33 C38 1.385(3) . ?
C34 C35 1.385(3) . ?
C35 C36 1.381(3) . ?
C36 C37 1.377(3) . ?
C37 C38 1.377(3) . ?
