#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:41:32 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130676.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_7130676
loop_
_publ_author_name
'Sharma, Deepti'
'Benny, Annabel'
'Gupta, Radhika'
'Jemmis, Eluvathingal D.'
'Venugopal, Ajay'
_publ_section_title
;
 Crystallographic evidence for a continuum and reversal of roles in
 primary-secondary interactions in antimony Lewis acids: applications in
 carbonyl activation.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11009
_journal_page_last               11012
_journal_paper_doi               10.1039/d2cc04027a
_journal_volume                  58
_journal_year                    2022
_chemical_formula_moiety         'C16 Al F36 O4, C31 H33 N O Sb'
_chemical_formula_sum            'C47 H33 Al F36 N O5 Sb'
_chemical_formula_weight         1524.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-23 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                97.575(3)
_cell_angle_beta                 112.199(2)
_cell_angle_gamma                98.467(3)
_cell_formula_units_Z            2
_cell_length_a                   13.7542(11)
_cell_length_b                   14.4647(12)
_cell_length_c                   15.6531(13)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.71
_cell_measurement_theta_min      2.41
_cell_volume                     2791.5(4)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            69803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.435
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      1.814
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         9825
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0273P)²+3.3394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8555
_reflns_number_total             9825
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04027a2.cif
_cod_data_source_block           4A
_cod_depositor_comments
'Adding full bibliography for 7130672--7130679.cif.'
_cod_database_code               7130676
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.951
_shelx_estimated_absorpt_t_max   0.975
loop_
_space_group_symop_operation_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_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
C10 C 0.3798(2) 0.2788(2) 0.8241(2) 0.0333(6) Uani 1 1 d . . . . .
C2 C 0.4417(2) 0.3439(2) 0.9083(2) 0.0432(8) Uani 1 1 d . . . . .
H2 H 0.408426 0.380224 0.939933 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5529(3) 0.3551(3) 0.9454(3) 0.0601(11) Uani 1 1 d . . . . .
H3 H 0.596119 0.399245 1.002871 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6004(3) 0.3024(3) 0.8994(3) 0.0664(12) Uani 1 1 d . . . . .
H4 H 0.676513 0.311010 0.925159 0.080 Uiso 1 1 calc R U . . .
C5 C 0.5399(3) 0.2378(3) 0.8169(3) 0.0550(10) Uani 1 1 d . . . . .
H5 H 0.573980 0.201512 0.786204 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4283(2) 0.2254(2) 0.7780(2) 0.0388(7) Uani 1 1 d . . . . .
C7 C 0.3582(2) 0.1572(2) 0.6874(2) 0.0405(7) Uani 1 1 d . . . . .
H7A H 0.344586 0.190928 0.634287 0.049 Uiso 1 1 calc R U . . .
H7B H 0.394745 0.105436 0.676999 0.049 Uiso 1 1 calc R U . . .
C8 C 0.1736(3) 0.0687(2) 0.5958(2) 0.0456(8) Uani 1 1 d . . . . .
H8A H 0.158125 0.116216 0.556093 0.068 Uiso 1 1 calc R U . . .
H8B H 0.107404 0.038524 0.600117 0.068 Uiso 1 1 calc R U . . .
H8C H 0.201502 0.019889 0.567935 0.068 Uiso 1 1 calc R U . . .
C9 C 0.2707(3) 0.0451(2) 0.7528(2) 0.0411(7) Uani 1 1 d . . . . .
H9A H 0.203425 0.022056 0.758992 0.062 Uiso 1 1 calc R U . . .
H9B H 0.326923 0.075447 0.815205 0.062 Uiso 1 1 calc R U . . .
H9C H 0.292437 -0.008751 0.725337 0.062 Uiso 1 1 calc R U . . .
C1 C 0.1538(2) 0.4449(2) 0.84613(18) 0.0311(6) Uani 1 1 d . . . . .
C11 C 0.0561(2) 0.38694(19) 0.8471(2) 0.0314(6) Uani 1 1 d . . . . .
C12 C 0.0668(2) 0.3141(2) 0.89802(19) 0.0342(6) Uani 1 1 d . . . . .
H12 H 0.136373 0.304857 0.934263 0.041 Uiso 1 1 calc R U . . .
C13 C -0.0229(3) 0.2553(2) 0.8961(2) 0.0427(7) Uani 1 1 d . . . . .
H13 H -0.015314 0.206649 0.931948 0.051 Uiso 1 1 calc R U . . .
C14 C -0.1235(3) 0.2677(2) 0.8419(3) 0.0538(9) Uani 1 1 d . . . . .
H14 H -0.185487 0.226242 0.839142 0.065 Uiso 1 1 calc R U . . .
C15 C -0.1352(3) 0.3393(2) 0.7918(3) 0.0567(10) Uani 1 1 d . . . . .
H15 H -0.205165 0.347307 0.754865 0.068 Uiso 1 1 calc R U . . .
C16 C -0.0459(2) 0.4001(2) 0.7946(2) 0.0445(8) Uani 1 1 d . . . . .
H16 H -0.054277 0.450379 0.760830 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1653(2) 0.5487(2) 0.84931(19) 0.0334(6) Uani 1 1 d . . . . .
C18 C 0.1133(2) 0.6028(2) 0.8908(2) 0.0416(7) Uani 1 1 d . . . . .
H18 H 0.067303 0.573196 0.916445 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1293(3) 0.7007(2) 0.8945(2) 0.0503(9) Uani 1 1 d . . . . .
H19 H 0.094245 0.738194 0.923055 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1953(3) 0.7433(2) 0.8571(3) 0.0555(10) Uani 1 1 d . . . . .
H20 H 0.205823 0.810250 0.859988 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2463(3) 0.6897(2) 0.8155(2) 0.0516(9) Uani 1 1 d . . . . .
H21 H 0.291212 0.719580 0.788986 0.062 Uiso 1 1 calc R U . . .
C22 C 0.2326(2) 0.5932(2) 0.8122(2) 0.0402(7) Uani 1 1 d . . . . .
H22 H 0.269090 0.556630 0.784557 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1571(2) 0.30326(18) 0.63947(18) 0.0262(6) Uani 1 1 d . . . . .
C24 C 0.0452(2) 0.2752(2) 0.58232(19) 0.0314(6) Uani 1 1 d . . . . .
C25 C 0.0021(2) 0.3151(2) 0.5035(2) 0.0368(7) Uani 1 1 d . . . . .
H25 H -0.072675 0.295436 0.465019 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0639(2) 0.3819(2) 0.47943(19) 0.0359(7) Uani 1 1 d . . . . .
C27 C 0.1722(2) 0.4097(2) 0.53678(19) 0.0330(6) Uani 1 1 d . . . . .
H27 H 0.215708 0.456109 0.521208 0.040 Uiso 1 1 calc R U . . .
C28 C 0.2204(2) 0.37268(19) 0.61664(18) 0.0287(6) Uani 1 1 d . . . . .
C29 C -0.0310(2) 0.2040(2) 0.6033(2) 0.0435(8) Uani 1 1 d . . . . .
H29A H -0.103520 0.192957 0.553478 0.065 Uiso 1 1 calc R U . . .
H29B H -0.032067 0.229451 0.664048 0.065 Uiso 1 1 calc R U . . .
H29C H -0.006747 0.143654 0.605821 0.065 Uiso 1 1 calc R U . . .
C30 C 0.0153(3) 0.4242(3) 0.3939(2) 0.0517(9) Uani 1 1 d . . . . .
H30A H 0.003271 0.378398 0.337006 0.078 Uiso 1 1 calc R U . . .
H30B H 0.064430 0.483066 0.398917 0.078 Uiso 1 1 calc R U . . .
H30C H -0.053428 0.438708 0.390171 0.078 Uiso 1 1 calc R U . . .
C31 C 0.3391(2) 0.4106(2) 0.6729(2) 0.0381(7) Uani 1 1 d . . . . .
H31A H 0.378140 0.361160 0.664247 0.057 Uiso 1 1 calc R U . . .
H31B H 0.353455 0.428553 0.739799 0.057 Uiso 1 1 calc R U . . .
H31C H 0.362975 0.466746 0.651254 0.057 Uiso 1 1 calc R U . . .
C32 C 0.8434(2) 0.9103(2) 0.7138(2) 0.0316(6) Uani 1 1 d . . . . .
C33 C 0.9307(3) 0.9606(2) 0.8127(2) 0.0514(9) Uani 1 1 d . . . . .
C34 C 0.7849(2) 0.9846(2) 0.6648(2) 0.0415(7) Uani 1 1 d . . . . .
C35 C 0.8986(2) 0.8647(2) 0.6545(2) 0.0392(7) Uani 1 1 d . . . . .
C36 C 0.6940(2) 0.61354(18) 0.7619(2) 0.0291(6) Uani 1 1 d . . . . .
C37 C 0.6493(3) 0.5564(2) 0.8218(2) 0.0472(8) Uani 1 1 d . . . . .
C38 C 0.8173(3) 0.6449(2) 0.8160(2) 0.0431(8) Uani 1 1 d . . . . .
C39 C 0.6666(3) 0.5506(2) 0.6659(2) 0.0496(8) Uani 1 1 d . . . . .
C40 C 0.4549(2) 0.78561(19) 0.56325(18) 0.0270(6) Uani 1 1 d D . . . .
C43 C 0.3858(2) 0.6933(2) 0.5676(2) 0.0409(7) Uani 1 1 d . . . . .
C44 C 0.6342(2) 0.90842(19) 0.89813(18) 0.0317(6) Uani 1 1 d D . . . .
Al1 Al 0.65521(6) 0.80381(5) 0.73263(5) 0.01879(15) Uani 1 1 d . . . . .
F1 F 1.01617(16) 1.01199(16) 0.80708(14) 0.0703(6) Uani 1 1 d . . . . .
F2 F 0.96401(19) 0.89795(16) 0.86484(14) 0.0716(6) Uani 1 1 d . . . . .
F3 F 0.8914(2) 1.01973(15) 0.85708(15) 0.0741(7) Uani 1 1 d . . . . .
F4 F 0.97116(14) 0.81948(15) 0.70388(14) 0.0566(5) Uani 1 1 d . . . . .
F5 F 0.95048(14) 0.93040(14) 0.62404(13) 0.0536(5) Uani 1 1 d . . . . .
F6 F 0.82854(15) 0.80247(13) 0.57924(13) 0.0514(5) Uani 1 1 d . . . . .
F7 F 0.85171(16) 1.06600(13) 0.67639(15) 0.0588(5) Uani 1 1 d . . . . .
F8 F 0.73142(15) 0.95056(14) 0.57289(13) 0.0545(5) Uani 1 1 d . . . . .
F9 F 0.71396(16) 1.00515(13) 0.69850(16) 0.0581(5) Uani 1 1 d . . . . .
F10 F 0.86410(14) 0.66589(14) 0.75730(15) 0.0523(5) Uani 1 1 d . . . . .
F11 F 0.84338(15) 0.72129(13) 0.88283(13) 0.0537(5) Uani 1 1 d . . . . .
F12 F 0.85952(15) 0.57637(14) 0.85756(15) 0.0617(6) Uani 1 1 d . . . . .
F13 F 0.73127(18) 0.48823(14) 0.67115(16) 0.0673(6) Uani 1 1 d . . . . .
F14 F 0.67874(17) 0.60276(16) 0.60547(13) 0.0639(6) Uani 1 1 d . . . . .
F15 F 0.56307(16) 0.49994(14) 0.62982(14) 0.0599(5) Uani 1 1 d . . . . .
F16 F 0.66422(18) 0.46674(14) 0.81196(18) 0.0724(7) Uani 1 1 d . . . . .
F17 F 0.69685(18) 0.59815(16) 0.91227(13) 0.0685(6) Uani 1 1 d . . . . .
F18 F 0.54474(15) 0.55058(13) 0.79329(14) 0.0546(5) Uani 1 1 d . . . . .
F25 F 0.28351(15) 0.67861(17) 0.50919(19) 0.0826(8) Uani 1 1 d . . . . .
F26 F 0.3918(2) 0.69321(16) 0.65249(15) 0.0777(7) Uani 1 1 d . . . . .
F27 F 0.41981(17) 0.61722(13) 0.54406(15) 0.0625(6) Uani 1 1 d . . . . .
N1 N 0.25426(19) 0.11575(16) 0.69078(16) 0.0327(5) Uani 1 1 d . . . . .
O1 O 0.22730(15) 0.40675(14) 0.84204(13) 0.0343(4) Uani 1 1 d . . . . .
O2 O 0.64676(16) 0.68859(13) 0.74857(17) 0.0413(5) Uani 1 1 d . . . . .
O3 O 0.77347(16) 0.83924(13) 0.72065(16) 0.0405(5) Uani 1 1 d . . . . .
Sb1 Sb 0.20870(2) 0.24172(2) 0.76379(2) 0.02664(6) Uani 1 1 d . . . . .
C41 C 0.4893(8) 0.7648(8) 0.4797(7) 0.041(3) Uani 0.581(3) 1 d D . P A 1
C42 C 0.3826(6) 0.8612(5) 0.5426(6) 0.0407(18) Uani 0.581(3) 1 d D . P A 1
C45 C 0.5983(4) 0.8290(3) 0.9415(3) 0.0327(12) Uani 0.581(3) 1 d D . P A 1
C46 C 0.5298(6) 0.9516(4) 0.8444(4) 0.0567(18) Uani 0.581(3) 1 d D . P A 1
C47 C 0.7221(7) 0.9888(5) 0.9732(4) 0.070(2) Uani 0.581(3) 1 d D . P A 1
O4 O 0.6756(4) 0.8772(4) 0.8359(4) 0.0242(11) Uani 0.581(3) 1 d . . P A 1
O5 O 0.5360(4) 0.8189(3) 0.6449(3) 0.0245(10) Uani 0.581(3) 1 d . . P A 1
F19 F 0.5715(3) 0.7249(3) 0.5054(3) 0.0478(9) Uani 0.581(3) 1 d D . P A 1
F20 F 0.5170(8) 0.8486(5) 0.4560(6) 0.0524(17) Uani 0.581(3) 1 d D . P A 1
F21 F 0.4111(3) 0.7102(3) 0.4020(2) 0.0435(9) Uani 0.581(3) 1 d D . P A 1
F22 F 0.3124(3) 0.8453(3) 0.4524(3) 0.0497(10) Uani 0.581(3) 1 d D . P A 1
F23 F 0.4410(4) 0.9468(4) 0.5646(3) 0.0572(13) Uani 0.581(3) 1 d D . P A 1
F24 F 0.3242(3) 0.8602(3) 0.5952(3) 0.0622(11) Uani 0.581(3) 1 d D . P A 1
F28 F 0.5398(9) 0.7524(6) 0.8782(7) 0.0437(19) Uani 0.581(3) 1 d D . P A 1
F29 F 0.6829(5) 0.8046(5) 1.0015(5) 0.0586(14) Uani 0.581(3) 1 d D . P A 1
F30 F 0.5426(7) 0.8544(7) 0.9921(5) 0.042(3) Uani 0.581(3) 1 d D . P A 1
F31 F 0.4449(3) 0.8799(3) 0.7981(3) 0.0612(11) Uani 0.581(3) 1 d D . P A 1
F32 F 0.5129(5) 1.0117(3) 0.9050(3) 0.0921(18) Uani 0.581(3) 1 d D . P A 1
F33 F 0.5493(4) 1.0009(3) 0.7840(3) 0.0604(12) Uani 0.581(3) 1 d D . P A 1
F34 F 0.7309(4) 1.0685(5) 0.9367(4) 0.0579(17) Uani 0.581(3) 1 d D . P A 1
F35 F 0.8145(4) 0.9636(3) 1.0020(2) 0.0674(13) Uani 0.581(3) 1 d D . P A 1
F36 F 0.7011(5) 1.0107(3) 1.0497(3) 0.0834(18) Uani 0.581(3) 1 d D . P A 1
C41' C 0.4562(10) 0.7764(11) 0.4630(9) 0.043(4) Uani 0.419(3) 1 d D . P A 2
C42' C 0.4157(8) 0.8755(7) 0.5877(8) 0.050(3) Uani 0.419(3) 1 d D . P A 2
C45' C 0.7356(6) 0.8889(8) 0.9778(5) 0.062(3) Uani 0.419(3) 1 d D . P A 2
C46' C 0.5328(6) 0.8523(5) 0.9066(6) 0.0438(19) Uani 0.419(3) 1 d D U P A 2
C47' C 0.6337(7) 1.0143(6) 0.9110(6) 0.055(2) Uani 0.419(3) 1 d D . P A 2
O5' O 0.5640(5) 0.7992(5) 0.6247(5) 0.0269(14) Uani 0.419(3) 1 d . . P A 2
O4' O 0.6285(5) 0.8763(6) 0.8125(5) 0.0287(16) Uani 0.419(3) 1 d . . P A 2
F19' F 0.5165(6) 0.7192(5) 0.4494(5) 0.0643(18) Uani 0.419(3) 1 d D . P A 2
F21' F 0.3562(5) 0.7437(5) 0.3977(4) 0.073(2) Uani 0.419(3) 1 d D . P A 2
F20' F 0.4922(13) 0.8634(9) 0.4535(12) 0.104(6) Uani 0.419(3) 1 d D . P A 2
F22' F 0.4851(6) 0.9554(5) 0.6077(6) 0.072(2) Uani 0.419(3) 1 d D . P A 2
F23' F 0.3914(5) 0.8716(4) 0.6619(4) 0.0706(17) Uani 0.419(3) 1 d D . P A 2
F24' F 0.3259(6) 0.8797(5) 0.5150(6) 0.074(2) Uani 0.419(3) 1 d D . P A 2
F28' F 0.8195(4) 0.9015(5) 0.9564(4) 0.0602(16) Uani 0.419(3) 1 d D . P A 2
F29' F 0.7612(4) 0.9404(5) 1.0609(3) 0.075(2) Uani 0.419(3) 1 d D . P A 2
F30' F 0.7175(7) 0.7955(7) 0.9857(7) 0.070(2) Uani 0.419(3) 1 d D . P A 2
F31' F 0.4468(4) 0.8885(4) 0.8639(4) 0.0658(16) Uani 0.419(3) 1 d D U P A 2
F32' F 0.5116(13) 0.7629(9) 0.8678(11) 0.061(4) Uani 0.419(3) 1 d D . P A 2
F33' F 0.5416(14) 0.8623(13) 0.9924(9) 0.086(6) Uani 0.419(3) 1 d D . P A 2
F34' F 0.6156(5) 1.0455(3) 0.9868(4) 0.0696(19) Uani 0.419(3) 1 d D . P A 2
F35' F 0.5697(6) 1.0363(4) 0.8418(5) 0.0754(19) Uani 0.419(3) 1 d D . P A 2
F36' F 0.7407(10) 1.0608(10) 0.9315(10) 0.179(9) Uani 0.419(3) 1 d D . P 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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
C6 C10 C2 120.5(3) . . ?
C6 C10 Sb1 114.8(2) . . ?
C2 C10 Sb1 124.4(2) . . ?
C3 C2 C10 119.0(3) . . ?
C4 C3 C2 120.2(4) . . ?
C5 C4 C3 121.0(3) . . ?
C4 C5 C6 119.9(4) . . ?
C10 C6 C5 119.3(3) . . ?
C10 C6 C7 118.4(3) . . ?
C5 C6 C7 122.4(3) . . ?
N1 C7 C6 109.7(2) . . ?
O1 C1 C17 118.7(3) . . ?
O1 C1 C11 120.3(3) . . ?
C17 C1 C11 121.0(2) . . ?
C16 C11 C12 119.3(3) . . ?
C16 C11 C1 121.6(3) . . ?
C12 C11 C1 119.0(2) . . ?
C13 C12 C11 120.5(3) . . ?
C14 C13 C12 119.5(3) . . ?
C15 C14 C13 120.6(3) . . ?
C14 C15 C16 120.5(3) . . ?
C15 C16 C11 119.6(3) . . ?
C18 C17 C22 119.6(3) . . ?
C18 C17 C1 121.5(3) . . ?
C22 C17 C1 118.9(3) . . ?
C17 C18 C19 119.4(3) . . ?
C20 C19 C18 120.3(3) . . ?
C19 C20 C21 120.3(3) . . ?
C22 C21 C20 120.1(3) . . ?
C21 C22 C17 120.3(3) . . ?
C28 C23 C24 119.0(2) . . ?
C28 C23 Sb1 126.53(19) . . ?
C24 C23 Sb1 114.22(19) . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 C29 117.8(2) . . ?
C23 C24 C29 123.1(2) . . ?
C26 C25 C24 122.4(3) . . ?
C25 C26 C27 117.7(3) . . ?
C25 C26 C30 121.4(3) . . ?
C27 C26 C30 120.8(3) . . ?
C26 C27 C28 122.7(3) . . ?
C27 C28 C23 119.0(2) . . ?
C27 C28 C31 116.8(2) . . ?
C23 C28 C31 124.2(2) . . ?
O3 C32 C35 107.2(2) . . ?
O3 C32 C34 111.0(2) . . ?
C35 C32 C34 109.6(2) . . ?
O3 C32 C33 110.8(2) . . ?
C35 C32 C33 108.7(2) . . ?
C34 C32 C33 109.5(3) . . ?
F2 C33 F3 108.2(3) . . ?
F2 C33 F1 107.9(3) . . ?
F3 C33 F1 107.5(3) . . ?
F2 C33 C32 111.0(3) . . ?
F3 C33 C32 110.3(3) . . ?
F1 C33 C32 111.8(3) . . ?
F9 C34 F8 107.2(3) . . ?
F9 C34 F7 107.4(3) . . ?
F8 C34 F7 107.7(2) . . ?
F9 C34 C32 110.7(2) . . ?
F8 C34 C32 110.8(3) . . ?
F7 C34 C32 112.8(3) . . ?
F6 C35 F4 107.6(3) . . ?
F6 C35 F5 107.0(2) . . ?
F4 C35 F5 106.8(2) . . ?
F6 C35 C32 111.6(2) . . ?
F4 C35 C32 111.6(2) . . ?
F5 C35 C32 112.1(3) . . ?
O2 C36 C39 108.9(2) . . ?
O2 C36 C38 112.1(2) . . ?
C39 C36 C38 109.7(2) . . ?
O2 C36 C37 108.0(2) . . ?
C39 C36 C37 110.1(2) . . ?
C38 C36 C37 108.0(2) . . ?
F18 C37 F17 108.5(3) . . ?
F18 C37 F16 107.0(3) . . ?
F17 C37 F16 109.0(3) . . ?
F18 C37 C36 110.5(3) . . ?
F17 C37 C36 110.9(2) . . ?
F16 C37 C36 110.9(3) . . ?
F11 C38 F12 107.3(3) . . ?
F11 C38 F10 108.2(2) . . ?
F12 C38 F10 108.1(3) . . ?
F11 C38 C36 110.8(3) . . ?
F12 C38 C36 111.6(2) . . ?
F10 C38 C36 110.7(3) . . ?
F14 C39 F13 106.1(3) . . ?
F14 C39 F15 109.0(3) . . ?
F13 C39 F15 108.1(3) . . ?
F14 C39 C36 111.2(3) . . ?
F13 C39 C36 112.2(3) . . ?
F15 C39 C36 110.1(3) . . ?
O5' C40 C42' 107.5(5) . . ?
O5 C40 C43 109.6(3) . . ?
O5' C40 C43 112.3(3) . . ?
C42' C40 C43 112.6(5) . . ?
O5 C40 C41 113.6(4) . . ?
C43 C40 C41 109.3(5) . . ?
O5' C40 C41' 104.2(5) . . ?
C42' C40 C41' 110.6(7) . . ?
C43 C40 C41' 109.3(6) . . ?
O5 C40 C42 108.5(4) . . ?
C43 C40 C42 107.6(3) . . ?
C41 C40 C42 108.0(5) . . ?
F26 C43 F27 105.7(3) . . ?
F26 C43 F25 108.9(3) . . ?
F27 C43 F25 105.9(3) . . ?
F26 C43 C40 111.6(2) . . ?
F27 C43 C40 111.2(2) . . ?
F25 C43 C40 113.1(2) . . ?
O4' C44 C47' 109.7(5) . . ?
O4 C44 C45 112.5(4) . . ?
O4 C44 C47 106.4(4) . . ?
C45 C44 C47 111.7(3) . . ?
O4' C44 C46' 107.7(5) . . ?
C47' C44 C46' 109.4(5) . . ?
O4' C44 C45' 112.1(5) . . ?
C47' C44 C45' 110.9(6) . . ?
C46' C44 C45' 106.9(5) . . ?
O4 C44 C46 109.6(3) . . ?
C45 C44 C46 107.6(4) . . ?
C47 C44 C46 109.0(4) . . ?
O5' Al1 O4' 109.1(3) . . ?
O5' Al1 O2 106.3(3) . . ?
O4' Al1 O2 112.9(3) . . ?
O2 Al1 O4 108.8(2) . . ?
O5' Al1 O3 101.8(2) . . ?
O4' Al1 O3 117.9(3) . . ?
O2 Al1 O3 107.85(10) . . ?
O4 Al1 O3 102.45(19) . . ?
O2 Al1 O5 111.97(18) . . ?
O4 Al1 O5 107.5(2) . . ?
O3 Al1 O5 117.56(18) . . ?
C8 N1 C9 109.3(2) . . ?
C8 N1 C7 110.8(2) . . ?
C9 N1 C7 109.9(2) . . ?
C8 N1 Sb1 114.70(18) . . ?
C9 N1 Sb1 106.83(17) . . ?
C7 N1 Sb1 105.15(17) . . ?
C1 O1 Sb1 126.67(17) . . ?
C36 O2 Al1 148.18(18) . . ?
C32 O3 Al1 147.96(19) . . ?
C10 Sb1 C23 106.04(10) . . ?
C10 Sb1 N1 77.09(10) . . ?
C23 Sb1 N1 93.37(9) . . ?
C10 Sb1 O1 83.14(9) . . ?
C23 Sb1 O1 81.80(8) . . ?
N1 Sb1 O1 157.51(7) . . ?
F19 C41 F21 109.6(8) . . ?
F19 C41 F20 109.2(9) . . ?
F21 C41 F20 106.1(8) . . ?
F19 C41 C40 109.5(7) . . ?
F21 C41 C40 113.6(8) . . ?
F20 C41 C40 108.8(8) . . ?
F23 C42 F22 108.5(6) . . ?
F23 C42 F24 107.0(6) . . ?
F22 C42 F24 106.7(6) . . ?
F23 C42 C40 110.9(6) . . ?
F22 C42 C40 113.3(5) . . ?
F24 C42 C40 110.3(6) . . ?
F28 C45 F29 107.5(6) . . ?
F28 C45 F30 107.9(7) . . ?
F29 C45 F30 105.2(5) . . ?
F28 C45 C44 112.2(6) . . ?
F29 C45 C44 110.1(4) . . ?
F30 C45 C44 113.6(5) . . ?
F32 C46 F31 111.4(6) . . ?
F32 C46 F33 106.9(5) . . ?
F31 C46 F33 110.1(6) . . ?
F32 C46 C44 110.3(5) . . ?
F31 C46 C44 109.0(4) . . ?
F33 C46 C44 109.0(5) . . ?
F35 C47 F36 106.8(6) . . ?
F35 C47 F34 108.9(6) . . ?
F36 C47 F34 108.6(6) . . ?
F35 C47 C44 110.7(5) . . ?
F36 C47 C44 111.9(5) . . ?
F34 C47 C44 109.8(5) . . ?
C44 O4 Al1 147.9(4) . . ?
C40 O5 Al1 149.1(3) . . ?
F19' C41' F20' 109.7(12) . . ?
F19' C41' F21' 108.7(11) . . ?
F20' C41' F21' 108.4(11) . . ?
F19' C41' C40 112.9(9) . . ?
F20' C41' C40 107.7(12) . . ?
F21' C41' C40 109.4(9) . . ?
F22' C42' F23' 107.1(9) . . ?
F22' C42' F24' 107.8(9) . . ?
F23' C42' F24' 107.6(8) . . ?
F22' C42' C40 114.5(8) . . ?
F23' C42' C40 110.0(7) . . ?
F24' C42' C40 109.5(8) . . ?
F29' C45' F28' 108.8(7) . . ?
F29' C45' F30' 106.6(7) . . ?
F28' C45' F30' 105.7(8) . . ?
F29' C45' C44 114.2(7) . . ?
F28' C45' C44 111.1(6) . . ?
F30' C45' C44 110.0(7) . . ?
F33' C46' F32' 110.9(12) . . ?
F33' C46' F31' 103.4(9) . . ?
F32' C46' F31' 108.3(9) . . ?
F33' C46' C44 112.7(10) . . ?
F32' C46' C44 111.0(10) . . ?
F31' C46' C44 110.3(6) . . ?
F35' C47' F34' 109.5(8) . . ?
F35' C47' F36' 110.8(9) . . ?
F34' C47' F36' 105.6(8) . . ?
F35' C47' C44 113.7(7) . . ?
F34' C47' C44 111.9(7) . . ?
F36' C47' C44 105.0(8) . . ?
C40 O5' Al1 148.6(5) . . ?
C44 O4' Al1 153.9(5) . . ?
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
C10 C6 1.389(4) . ?
C10 C2 1.392(4) . ?
C10 Sb1 2.129(3) . ?
C2 C3 1.391(5) . ?
C3 C4 1.373(6) . ?
C4 C5 1.369(6) . ?
C5 C6 1.395(4) . ?
C6 C7 1.495(5) . ?
C7 N1 1.489(4) . ?
C8 N1 1.473(4) . ?
C9 N1 1.484(3) . ?
C1 O1 1.239(3) . ?
C1 C17 1.479(4) . ?
C1 C11 1.481(4) . ?
C11 C16 1.389(4) . ?
C11 C12 1.395(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.375(5) . ?
C14 C15 1.373(5) . ?
C15 C16 1.383(5) . ?
C17 C18 1.388(4) . ?
C17 C22 1.391(4) . ?
C18 C19 1.391(4) . ?
C19 C20 1.370(5) . ?
C20 C21 1.375(5) . ?
C21 C22 1.373(4) . ?
C23 C28 1.403(4) . ?
C23 C24 1.419(4) . ?
C23 Sb1 2.164(2) . ?
C24 C25 1.394(4) . ?
C24 C29 1.516(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.380(4) . ?
C26 C30 1.508(4) . ?
C27 C28 1.395(4) . ?
C28 C31 1.504(4) . ?
C32 O3 1.345(3) . ?
C32 C35 1.547(4) . ?
C32 C34 1.548(4) . ?
C32 C33 1.551(4) . ?
C33 F2 1.316(4) . ?
C33 F3 1.331(4) . ?
C33 F1 1.334(4) . ?
C34 F9 1.323(4) . ?
C34 F8 1.327(4) . ?
C34 F7 1.328(3) . ?
C35 F6 1.317(3) . ?
C35 F4 1.328(3) . ?
C35 F5 1.347(3) . ?
C36 O2 1.345(3) . ?
C36 C39 1.530(4) . ?
C36 C38 1.545(4) . ?
C36 C37 1.559(4) . ?
C37 F18 1.321(4) . ?
C37 F17 1.325(4) . ?
C37 F16 1.341(4) . ?
C38 F11 1.319(4) . ?
C38 F12 1.340(3) . ?
C38 F10 1.346(4) . ?
C39 F14 1.327(4) . ?
C39 F13 1.346(4) . ?
C39 F15 1.364(4) . ?
C40 O5 1.309(5) . ?
C40 O5' 1.409(7) . ?
C40 C42' 1.536(11) . ?
C40 C43 1.546(4) . ?
C40 C41 1.558(11) . ?
C40 C41' 1.564(13) . ?
C40 C42 1.570(8) . ?
C43 F26 1.301(4) . ?
C43 F27 1.320(4) . ?
C43 F25 1.322(3) . ?
C44 O4' 1.328(8) . ?
C44 O4 1.362(6) . ?
C44 C47' 1.520(8) . ?
C44 C45 1.523(5) . ?
C44 C47 1.532(7) . ?
C44 C46' 1.568(8) . ?
C44 C45' 1.573(8) . ?
C44 C46 1.628(7) . ?
Al1 O5' 1.666(7) . ?
Al1 O4' 1.706(8) . ?
Al1 O2 1.7112(19) . ?
Al1 O4 1.714(6) . ?
Al1 O3 1.7186(19) . ?
Al1 O5 1.761(5) . ?
N1 Sb1 2.312(2) . ?
O1 Sb1 2.4650(19) . ?
C41 F19 1.298(10) . ?
C41 F21 1.330(10) . ?
C41 F20 1.358(11) . ?
C42 F23 1.297(9) . ?
C42 F22 1.340(8) . ?
C42 F24 1.349(9) . ?
C45 F28 1.304(9) . ?
C45 F29 1.320(8) . ?
C45 F30 1.347(9) . ?
C46 F32 1.312(6) . ?
C46 F31 1.330(7) . ?
C46 F33 1.338(7) . ?
C47 F35 1.304(9) . ?
C47 F36 1.343(7) . ?
C47 F34 1.362(9) . ?
C41' F19' 1.306(13) . ?
C41' F20' 1.332(15) . ?
C41' F21' 1.333(13) . ?
C42' F22' 1.304(12) . ?
C42' F23' 1.331(11) . ?
C42' F24' 1.343(9) . ?
C45' F29' 1.301(9) . ?
C45' F28' 1.312(9) . ?
C45' F30' 1.368(12) . ?
C46' F33' 1.289(12) . ?
C46' F32' 1.294(13) . ?
C46' F31' 1.341(9) . ?
C47' F35' 1.226(10) . ?
C47' F34' 1.337(9) . ?
C47' F36' 1.420(12) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8A F5 0.98 2.58 3.215(4) 122.5 2_666 yes
C8 H8A F6 0.98 2.61 3.505(4) 152.5 2_666 yes
C8 H8A F5 0.98 2.58 3.215(4) 122.5 2_666 yes
C8 H8A F6 0.98 2.61 3.505(4) 152.5 2_666 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C10 C2 C3 0.3(4) . . . . ?
Sb1 C10 C2 C3 173.6(2) . . . . ?
C10 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 0.6(5) . . . . ?
C2 C10 C6 C5 -0.1(4) . . . . ?
Sb1 C10 C6 C5 -174.0(2) . . . . ?
C2 C10 C6 C7 -179.4(3) . . . . ?
Sb1 C10 C6 C7 6.7(3) . . . . ?
C4 C5 C6 C10 -0.3(5) . . . . ?
C4 C5 C6 C7 178.9(3) . . . . ?
C10 C6 C7 N1 -34.2(3) . . . . ?
C5 C6 C7 N1 146.5(3) . . . . ?
O1 C1 C11 C16 -137.8(3) . . . . ?
C17 C1 C11 C16 41.8(4) . . . . ?
O1 C1 C11 C12 38.7(4) . . . . ?
C17 C1 C11 C12 -141.7(3) . . . . ?
C16 C11 C12 C13 0.2(4) . . . . ?
C1 C11 C12 C13 -176.3(3) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C11 1.3(5) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
C1 C11 C16 C15 174.9(3) . . . . ?
O1 C1 C17 C18 -153.5(3) . . . . ?
C11 C1 C17 C18 26.9(4) . . . . ?
O1 C1 C17 C22 24.6(4) . . . . ?
C11 C1 C17 C22 -155.0(3) . . . . ?
C22 C17 C18 C19 0.1(4) . . . . ?
C1 C17 C18 C19 178.1(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C17 1.3(5) . . . . ?
C18 C17 C22 C21 -0.9(4) . . . . ?
C1 C17 C22 C21 -178.9(3) . . . . ?
C28 C23 C24 C25 2.0(4) . . . . ?
Sb1 C23 C24 C25 176.1(2) . . . . ?
C28 C23 C24 C29 -177.3(3) . . . . ?
Sb1 C23 C24 C29 -3.2(4) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C29 C24 C25 C26 178.5(3) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C24 C25 C26 C30 -179.8(3) . . . . ?
C25 C26 C27 C28 0.4(4) . . . . ?
C30 C26 C27 C28 179.8(3) . . . . ?
C26 C27 C28 C23 0.8(4) . . . . ?
C26 C27 C28 C31 -179.4(3) . . . . ?
C24 C23 C28 C27 -2.0(4) . . . . ?
Sb1 C23 C28 C27 -175.3(2) . . . . ?
C24 C23 C28 C31 178.2(3) . . . . ?
Sb1 C23 C28 C31 4.9(4) . . . . ?
O3 C32 C33 F2 42.1(4) . . . . ?
C35 C32 C33 F2 -75.4(3) . . . . ?
C34 C32 C33 F2 164.9(3) . . . . ?
O3 C32 C33 F3 -77.8(3) . . . . ?
C35 C32 C33 F3 164.6(2) . . . . ?
C34 C32 C33 F3 44.9(3) . . . . ?
O3 C32 C33 F1 162.6(3) . . . . ?
C35 C32 C33 F1 45.1(4) . . . . ?
C34 C32 C33 F1 -74.6(4) . . . . ?
O3 C32 C34 F9 44.6(3) . . . . ?
C35 C32 C34 F9 162.8(2) . . . . ?
C33 C32 C34 F9 -78.0(3) . . . . ?
O3 C32 C34 F8 -74.2(3) . . . . ?
C35 C32 C34 F8 44.0(3) . . . . ?
C33 C32 C34 F8 163.2(2) . . . . ?
O3 C32 C34 F7 165.0(3) . . . . ?
C35 C32 C34 F7 -76.8(3) . . . . ?
C33 C32 C34 F7 42.4(3) . . . . ?
O3 C32 C35 F6 45.1(3) . . . . ?
C34 C32 C35 F6 -75.5(3) . . . . ?
C33 C32 C35 F6 164.8(2) . . . . ?
O3 C32 C35 F4 -75.3(3) . . . . ?
C34 C32 C35 F4 164.1(2) . . . . ?
C33 C32 C35 F4 44.5(3) . . . . ?
O3 C32 C35 F5 165.0(2) . . . . ?
C34 C32 C35 F5 44.5(3) . . . . ?
C33 C32 C35 F5 -75.2(3) . . . . ?
O2 C36 C37 F18 41.3(3) . . . . ?
C39 C36 C37 F18 -77.5(3) . . . . ?
C38 C36 C37 F18 162.7(2) . . . . ?
O2 C36 C37 F17 -79.1(3) . . . . ?
C39 C36 C37 F17 162.1(3) . . . . ?
C38 C36 C37 F17 42.3(3) . . . . ?
O2 C36 C37 F16 159.7(3) . . . . ?
C39 C36 C37 F16 40.9(3) . . . . ?
C38 C36 C37 F16 -78.9(3) . . . . ?
O2 C36 C38 F11 38.7(3) . . . . ?
C39 C36 C38 F11 159.7(2) . . . . ?
C37 C36 C38 F11 -80.2(3) . . . . ?
O2 C36 C38 F12 158.1(3) . . . . ?
C39 C36 C38 F12 -80.8(3) . . . . ?
C37 C36 C38 F12 39.3(3) . . . . ?
O2 C36 C38 F10 -81.4(3) . . . . ?
C39 C36 C38 F10 39.7(3) . . . . ?
C37 C36 C38 F10 159.7(2) . . . . ?
O2 C36 C39 F14 45.8(3) . . . . ?
C38 C36 C39 F14 -77.2(3) . . . . ?
C37 C36 C39 F14 164.0(3) . . . . ?
O2 C36 C39 F13 164.5(3) . . . . ?
C38 C36 C39 F13 41.5(4) . . . . ?
C37 C36 C39 F13 -77.3(3) . . . . ?
O2 C36 C39 F15 -75.1(3) . . . . ?
C38 C36 C39 F15 161.9(2) . . . . ?
C37 C36 C39 F15 43.2(3) . . . . ?
O5 C40 C43 F26 28.4(4) . . . . ?
O5' C40 C43 F26 57.9(4) . . . . ?
C42' C40 C43 F26 -63.7(5) . . . . ?
C41 C40 C43 F26 153.5(4) . . . . ?
C41' C40 C43 F26 173.0(5) . . . . ?
C42 C40 C43 F26 -89.4(4) . . . . ?
O5 C40 C43 F27 -89.4(3) . . . . ?
O5' C40 C43 F27 -59.9(4) . . . . ?
C42' C40 C43 F27 178.5(5) . . . . ?
C41 C40 C43 F27 35.8(5) . . . . ?
C41' C40 C43 F27 55.2(6) . . . . ?
C42 C40 C43 F27 152.8(4) . . . . ?
O5 C40 C43 F25 151.6(3) . . . . ?
O5' C40 C43 F25 -179.0(4) . . . . ?
C42' C40 C43 F25 59.4(5) . . . . ?
C41 C40 C43 F25 -83.3(5) . . . . ?
C41' C40 C43 F25 -63.8(6) . . . . ?
C42 C40 C43 F25 33.7(5) . . . . ?
C6 C7 N1 C8 165.2(2) . . . . ?
C6 C7 N1 C9 -73.9(3) . . . . ?
C6 C7 N1 Sb1 40.7(2) . . . . ?
C17 C1 O1 Sb1 -148.71(18) . . . . ?
C11 C1 O1 Sb1 30.9(3) . . . . ?
C39 C36 O2 Al1 -91.2(4) . . . . ?
C38 C36 O2 Al1 30.3(5) . . . . ?
C37 C36 O2 Al1 149.2(3) . . . . ?
O5' Al1 O2 C36 115.2(4) . . . . ?
O4' Al1 O2 C36 -125.3(4) . . . . ?
O4 Al1 O2 C36 -103.8(4) . . . . ?
O3 Al1 O2 C36 6.6(4) . . . . ?
O5 Al1 O2 C36 137.5(4) . . . . ?
C35 C32 O3 Al1 -150.8(3) . . . . ?
C34 C32 O3 Al1 -31.2(5) . . . . ?
C33 C32 O3 Al1 90.7(4) . . . . ?
O5' Al1 O3 C32 75.9(5) . . . . ?
O4' Al1 O3 C32 -43.3(5) . . . . ?
O2 Al1 O3 C32 -172.5(4) . . . . ?
O4 Al1 O3 C32 -57.8(4) . . . . ?
O5 Al1 O3 C32 59.8(4) . . . . ?
O5 C40 C41 F19 41.6(9) . . . . ?
C43 C40 C41 F19 -81.1(7) . . . . ?
C42 C40 C41 F19 162.1(7) . . . . ?
O5 C40 C41 F21 164.5(6) . . . . ?
C43 C40 C41 F21 41.7(8) . . . . ?
C42 C40 C41 F21 -75.1(8) . . . . ?
O5 C40 C41 F20 -77.7(8) . . . . ?
C43 C40 C41 F20 159.6(6) . . . . ?
C42 C40 C41 F20 42.8(8) . . . . ?
O5 C40 C42 F23 42.9(7) . . . . ?
C43 C40 C42 F23 161.5(5) . . . . ?
C41 C40 C42 F23 -80.7(7) . . . . ?
O5 C40 C42 F22 165.1(5) . . . . ?
C43 C40 C42 F22 -76.4(6) . . . . ?
C41 C40 C42 F22 41.5(7) . . . . ?
O5 C40 C42 F24 -75.4(6) . . . . ?
C43 C40 C42 F24 43.1(6) . . . . ?
C41 C40 C42 F24 161.0(6) . . . . ?
O4 C44 C45 F28 -47.8(7) . . . . ?
C47 C44 C45 F28 -167.4(7) . . . . ?
C46 C44 C45 F28 73.1(7) . . . . ?
O4 C44 C45 F29 71.8(5) . . . . ?
C47 C44 C45 F29 -47.8(6) . . . . ?
C46 C44 C45 F29 -167.3(4) . . . . ?
O4 C44 C45 F30 -170.6(5) . . . . ?
C47 C44 C45 F30 69.8(7) . . . . ?
C46 C44 C45 F30 -49.7(6) . . . . ?
O4 C44 C46 F32 -156.9(5) . . . . ?
C45 C44 C46 F32 80.4(6) . . . . ?
C47 C44 C46 F32 -40.8(6) . . . . ?
O4 C44 C46 F31 80.5(5) . . . . ?
C45 C44 C46 F31 -42.2(5) . . . . ?
C47 C44 C46 F31 -163.5(4) . . . . ?
O4 C44 C46 F33 -39.7(6) . . . . ?
C45 C44 C46 F33 -162.4(4) . . . . ?
C47 C44 C46 F33 76.3(5) . . . . ?
O4 C44 C47 F35 -46.7(6) . . . . ?
C45 C44 C47 F35 76.5(5) . . . . ?
C46 C44 C47 F35 -164.8(4) . . . . ?
O4 C44 C47 F36 -165.7(6) . . . . ?
C45 C44 C47 F36 -42.6(8) . . . . ?
C46 C44 C47 F36 76.1(7) . . . . ?
O4 C44 C47 F34 73.5(7) . . . . ?
C45 C44 C47 F34 -163.3(5) . . . . ?
C46 C44 C47 F34 -44.6(7) . . . . ?
C45 C44 O4 Al1 61.9(8) . . . . ?
C47 C44 O4 Al1 -175.5(7) . . . . ?
C46 C44 O4 Al1 -57.8(9) . . . . ?
O2 Al1 O4 C44 -72.3(8) . . . . ?
O3 Al1 O4 C44 173.7(7) . . . . ?
O5 Al1 O4 C44 49.2(8) . . . . ?
C43 C40 O5 Al1 63.2(8) . . . . ?
C41 C40 O5 Al1 -59.3(9) . . . . ?
C42 C40 O5 Al1 -179.5(7) . . . . ?
O2 Al1 O5 C40 -38.7(8) . . . . ?
O4 Al1 O5 C40 -158.1(7) . . . . ?
O3 Al1 O5 C40 87.0(7) . . . . ?
O5' C40 C41' F19' 46.0(11) . . . . ?
C42' C40 C41' F19' 161.3(9) . . . . ?
C43 C40 C41' F19' -74.2(10) . . . . ?
O5' C40 C41' F20' -75.2(11) . . . . ?
C42' C40 C41' F20' 40.1(12) . . . . ?
C43 C40 C41' F20' 164.6(9) . . . . ?
O5' C40 C41' F21' 167.2(8) . . . . ?
C42' C40 C41' F21' -77.5(11) . . . . ?
C43 C40 C41' F21' 47.0(10) . . . . ?
O5' C40 C42' F22' 39.6(10) . . . . ?
C43 C40 C42' F22' 163.9(7) . . . . ?
C41' C40 C42' F22' -73.5(10) . . . . ?
O5' C40 C42' F23' -81.1(8) . . . . ?
C43 C40 C42' F23' 43.2(8) . . . . ?
C41' C40 C42' F23' 165.8(8) . . . . ?
O5' C40 C42' F24' 160.9(7) . . . . ?
C43 C40 C42' F24' -74.9(8) . . . . ?
C41' C40 C42' F24' 47.7(10) . . . . ?
O4' C44 C45' F29' 162.2(7) . . . . ?
C47' C44 C45' F29' 39.2(8) . . . . ?
C46' C44 C45' F29' -80.0(8) . . . . ?
O4' C44 C45' F28' 38.7(9) . . . . ?
C47' C44 C45' F28' -84.3(8) . . . . ?
C46' C44 C45' F28' 156.5(7) . . . . ?
O4' C44 C45' F30' -78.0(7) . . . . ?
C47' C44 C45' F30' 159.0(6) . . . . ?
C46' C44 C45' F30' 39.8(7) . . . . ?
O4' C44 C46' F33' 165.6(9) . . . . ?
C47' C44 C46' F33' -75.2(10) . . . . ?
C45' C44 C46' F33' 44.9(10) . . . . ?
O4' C44 C46' F32' 40.6(10) . . . . ?
C47' C44 C46' F32' 159.8(9) . . . . ?
C45' C44 C46' F32' -80.1(10) . . . . ?
O4' C44 C46' F31' -79.5(7) . . . . ?
C47' C44 C46' F31' 39.7(7) . . . . ?
C45' C44 C46' F31' 159.9(6) . . . . ?
O4' C44 C47' F35' 41.6(8) . . . . ?
C46' C44 C47' F35' -76.3(8) . . . . ?
C45' C44 C47' F35' 166.0(7) . . . . ?
O4' C44 C47' F34' 166.3(6) . . . . ?
C46' C44 C47' F34' 48.4(8) . . . . ?
C45' C44 C47' F34' -69.3(8) . . . . ?
O4' C44 C47' F36' -79.7(9) . . . . ?
C46' C44 C47' F36' 162.4(8) . . . . ?
C45' C44 C47' F36' 44.7(9) . . . . ?
C42' C40 O5' Al1 74.1(11) . . . . ?
C43 C40 O5' Al1 -50.3(10) . . . . ?
C41' C40 O5' Al1 -168.5(10) . . . . ?
O4' Al1 O5' C40 -49.4(11) . . . . ?
O2 Al1 O5' C40 72.6(10) . . . . ?
O3 Al1 O5' C40 -174.6(9) . . . . ?
C47' C44 O4' Al1 147.9(13) . . . . ?
C46' C44 O4' Al1 -93.1(14) . . . . ?
C45' C44 O4' Al1 24.3(16) . . . . ?
O5' Al1 O4' C44 158.4(13) . . . . ?
O2 Al1 O4' C44 40.5(14) . . . . ?
O3 Al1 O4' C44 -86.3(14) . . . . ?
