#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:41:32 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/06/7130674.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_7130674
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, C30 H31 N O Sb, C H2 Cl2'
_chemical_formula_sum            'C47 H33 Al Cl2 F36 N O5 Sb'
_chemical_formula_weight         1595.37
_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                99.484(5)
_cell_angle_beta                 109.810(5)
_cell_angle_gamma                106.208(4)
_cell_formula_units_Z            2
_cell_length_a                   12.3903(18)
_cell_length_b                   15.266(2)
_cell_length_c                   17.646(3)
_cell_measurement_reflns_used    8819
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.22
_cell_measurement_theta_min      2.49
_cell_volume                     2888.5(8)
_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      150(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  0.0827
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71280
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.789
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      1.835
_exptl_crystal_density_method    NONE
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         10155
_refine_ls_number_restraints     558
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0447P)²+9.6012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7623
_reflns_number_total             10155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04027a2.cif
_cod_data_source_block           4B
_cod_depositor_comments
'Adding full bibliography for 7130672--7130679.cif.'
_cod_original_cell_volume        2888.4(7)
_cod_database_code               7130674
_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   0.946
_shelx_estimated_absorpt_t_max   0.967
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
C1 C 0.1736(4) 0.3881(3) 0.6697(3) 0.0290(11) Uani 1 1 d . . . . .
C2 C 0.1187(4) 0.2966(3) 0.6030(3) 0.0295(11) Uani 1 1 d . . . . .
C3 C 0.0028(5) 0.2721(4) 0.5385(3) 0.0357(12) Uani 1 1 d . . . . .
H3 H -0.041167 0.314146 0.537505 0.043 Uiso 1 1 calc R U . . .
C4 C -0.0479(5) 0.1869(4) 0.4763(4) 0.0428(14) Uani 1 1 d . . . . .
H4 H -0.126821 0.170139 0.432463 0.051 Uiso 1 1 calc R U . . .
C5 C 0.0156(5) 0.1263(4) 0.4777(4) 0.0450(14) Uani 1 1 d . . . . .
H5 H -0.020671 0.067040 0.435221 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1309(6) 0.1496(4) 0.5395(4) 0.0455(14) Uani 1 1 d . . . . .
H6 H 0.175039 0.107896 0.538344 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1824(5) 0.2338(4) 0.6032(3) 0.0358(12) Uani 1 1 d . . . . .
H7 H 0.260944 0.249248 0.647038 0.043 Uiso 1 1 calc R U . . .
C8 C 0.2707(5) 0.4006(4) 0.7510(3) 0.0331(12) Uani 1 1 d . . . . .
C9 C 0.3767(5) 0.4802(4) 0.7853(4) 0.0438(14) Uani 1 1 d . . . . .
H9 H 0.387177 0.527074 0.756328 0.053 Uiso 1 1 calc R U . . .
C10 C 0.4677(6) 0.4917(6) 0.8618(4) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.541601 0.546012 0.885238 0.078 Uiso 1 1 calc R U . . .
C11 C 0.4512(8) 0.4248(6) 0.9038(4) 0.077(2) Uani 1 1 d . . . . .
H11 H 0.514302 0.432837 0.956334 0.092 Uiso 1 1 calc R U . . .
C12 C 0.3453(8) 0.3464(6) 0.8713(4) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.334052 0.301420 0.901897 0.084 Uiso 1 1 calc R U . . .
C13 C 0.2548(6) 0.3328(4) 0.7940(4) 0.0472(15) Uani 1 1 d . . . . .
H13 H 0.182209 0.277417 0.770295 0.057 Uiso 1 1 calc R U . . .
C14 C 0.1141(4) 0.5253(3) 0.8271(3) 0.0289(11) Uani 1 1 d . . . . .
C15 C 0.2004(5) 0.5617(4) 0.9119(3) 0.0338(12) Uani 1 1 d . . . . .
C16 C 0.1786(6) 0.5148(4) 0.9694(3) 0.0436(14) Uani 1 1 d . . . . .
H16 H 0.236986 0.538640 1.026256 0.052 Uiso 1 1 calc R U . . .
C17 C 0.0758(6) 0.4354(4) 0.9473(4) 0.0446(14) Uani 1 1 d . . . . .
C18 C -0.0092(5) 0.4024(4) 0.8645(3) 0.0370(13) Uani 1 1 d . . . . .
H18 H -0.081618 0.348509 0.848631 0.044 Uiso 1 1 calc R U . . .
C19 C 0.0076(5) 0.4456(3) 0.8035(3) 0.0302(11) Uani 1 1 d . . . . .
C20 C -0.0905(5) 0.4034(4) 0.7154(3) 0.0399(13) Uani 1 1 d . . . . .
H20A H -0.067489 0.440133 0.679064 0.060 Uiso 1 1 calc R U . . .
H20B H -0.099134 0.337166 0.694199 0.060 Uiso 1 1 calc R U . . .
H20C H -0.168885 0.405256 0.715475 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3140(5) 0.6496(4) 0.9415(4) 0.0501(15) Uani 1 1 d . . . . .
H21A H 0.316080 0.674045 0.893821 0.075 Uiso 1 1 calc R U . . .
H21B H 0.312422 0.698332 0.984467 0.075 Uiso 1 1 calc R U . . .
H21C H 0.387323 0.633679 0.965462 0.075 Uiso 1 1 calc R U . . .
C22 C 0.0565(7) 0.3854(5) 1.0110(4) 0.0643(19) Uani 1 1 d . . . . .
H22A H -0.021245 0.330744 0.983919 0.096 Uiso 1 1 calc R U . . .
H22B H 0.124510 0.363293 1.033873 0.096 Uiso 1 1 calc R U . . .
H22C H 0.053640 0.429640 1.056707 0.096 Uiso 1 1 calc R U . . .
C23 C -0.0147(4) 0.6695(3) 0.6915(3) 0.0294(11) Uani 1 1 d . . . . .
C24 C 0.0016(4) 0.5913(3) 0.6522(3) 0.0282(11) Uani 1 1 d . . . . .
C25 C -0.0805(5) 0.5388(4) 0.5709(3) 0.0337(12) Uani 1 1 d . . . . .
H25 H -0.069729 0.485631 0.542286 0.040 Uiso 1 1 calc R U . . .
C26 C -0.1790(5) 0.5652(4) 0.5319(3) 0.0368(12) Uani 1 1 d . . . . .
H26 H -0.236601 0.529417 0.476259 0.044 Uiso 1 1 calc R U . . .
C27 C -0.1945(5) 0.6432(4) 0.5731(4) 0.0410(13) Uani 1 1 d . . . . .
H27 H -0.262446 0.660264 0.545268 0.049 Uiso 1 1 calc R U . . .
C28 C -0.1124(5) 0.6966(4) 0.6541(4) 0.0388(13) Uani 1 1 d . . . . .
H28 H -0.122907 0.749857 0.682884 0.047 Uiso 1 1 calc R U . . .
C29 C 0.0347(5) 0.7183(4) 0.8422(3) 0.0397(13) Uani 1 1 d . . . . .
H29A H 0.102895 0.750480 0.897538 0.060 Uiso 1 1 calc R U . . .
H29B H -0.022670 0.752489 0.832749 0.060 Uiso 1 1 calc R U . . .
H29C H -0.008412 0.652808 0.839910 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1619(5) 0.8138(3) 0.7837(4) 0.0444(14) Uani 1 1 d . . . . .
H30A H 0.225779 0.842727 0.841071 0.067 Uiso 1 1 calc R U . . .
H30B H 0.200561 0.809744 0.743802 0.067 Uiso 1 1 calc R U . . .
H30C H 0.111295 0.853095 0.771217 0.067 Uiso 1 1 calc R U . . .
C36 C 0.8650(5) 1.0478(3) 0.7423(3) 0.0312(11) Uani 1 1 d . . . . .
C37 C 0.8631(8) 1.0950(5) 0.6722(5) 0.0654(19) Uani 1 1 d D . . . .
C38 C 0.9404(7) 0.9823(5) 0.7431(5) 0.068(2) Uani 1 1 d D . . . .
C39 C 0.9286(6) 1.1249(5) 0.8293(5) 0.0570(17) Uani 1 1 d D U . . .
N1 N 0.0833(4) 0.7170(3) 0.7762(3) 0.0304(9) Uani 1 1 d . . . . .
O1 O 0.1363(3) 0.4536(2) 0.6544(2) 0.0331(8) Uani 1 1 d . . . . .
O3 O 0.5677(4) 1.0444(3) 0.7687(3) 0.0624(12) Uani 1 1 d . . . . .
O4 O 0.7505(3) 0.9971(3) 0.7280(3) 0.0532(11) Uani 1 1 d . . . . .
O5 O 0.6771(4) 0.9311(3) 0.8457(3) 0.0608(12) Uani 1 1 d . . . . .
F2 F 0.9544(5) 1.0842(3) 0.8912(3) 0.0956(16) Uani 1 1 d . . . . .
F9 F 0.7994(5) 1.0371(4) 0.5983(3) 0.0993(17) Uani 1 1 d . . . . .
Al1 Al 0.62820(12) 0.95920(9) 0.75386(8) 0.0229(3) Uani 1 1 d . . . . .
Sb1 Sb 0.16901(3) 0.59816(2) 0.74460(2) 0.03063(12) Uani 1 1 d . . . . .
C52 C 0.3829(9) 0.5452(9) 0.3366(7) 0.151(6) Uani 1 1 d D . . . .
H52A H 0.360821 0.601260 0.351093 0.182 Uiso 1 1 calc R U . A 1
H52B H 0.356192 0.501179 0.367572 0.182 Uiso 1 1 calc R U . A 1
C32 C 0.5027(13) 1.0992(11) 0.7500(8) 0.036(3) Uani 0.597(3) 1 d D U P B 1
C33 C 0.4531(10) 1.0826(7) 0.6532(6) 0.063(3) Uani 0.597(3) 1 d D U P B 1
C34 C 0.3912(10) 1.0788(8) 0.7749(8) 0.063(3) Uani 0.597(3) 1 d D U P B 1
C35 C 0.5889(11) 1.2044(9) 0.7941(8) 0.092(5) Uani 0.597(3) 1 d D U P B 1
C40 C 0.4820(13) 0.7890(12) 0.6062(11) 0.038(3) Uani 0.597(3) 1 d D U P B 1
C41 C 0.5406(10) 0.8150(7) 0.5441(6) 0.063(3) Uani 0.597(3) 1 d D U P B 1
C42 C 0.3421(9) 0.7533(8) 0.5641(7) 0.070(3) Uani 0.597(3) 1 d D U P B 1
C43 C 0.5240(11) 0.7111(7) 0.6382(7) 0.066(3) Uani 0.597(3) 1 d D U P B 1
C44 C 0.6746(12) 0.9079(10) 0.9115(11) 0.038(3) Uani 0.597(3) 1 d D U P B 1
C45 C 0.5436(10) 0.8878(8) 0.9092(7) 0.067(3) Uani 0.597(3) 1 d D U P B 1
C46 C 0.7611(11) 0.9967(8) 0.9898(8) 0.069(4) Uani 0.597(3) 1 d D U P B 1
C47 C 0.7153(12) 0.8242(9) 0.9257(7) 0.077(4) Uani 0.597(3) 1 d D U P B 1
O2 O 0.5091(13) 0.8635(12) 0.6753(10) 0.032(2) Uani 0.597(3) 1 d . . P B 1
F1 F 0.8621(18) 1.1750(13) 0.8339(14) 0.152(7) Uani 0.597(3) 1 d . U P B 1
F3 F 1.0295(10) 1.1939(7) 0.8409(9) 0.050(2) Uani 0.597(3) 1 d . U P B 1
F4 F 1.0590(11) 1.0178(9) 0.7830(8) 0.099(4) Uani 0.597(3) 1 d . U P B 1
F5 F 0.8970(9) 0.9132(5) 0.7832(6) 0.070(3) Uani 0.597(3) 1 d . U P B 1
F6 F 0.897(2) 0.9285(15) 0.6682(13) 0.148(7) Uani 0.597(3) 1 d . U P B 1
F7 F 0.8498(9) 1.1761(5) 0.6871(5) 0.063(2) Uani 0.597(3) 1 d . U P B 1
F8 F 0.9861(8) 1.1204(6) 0.6737(6) 0.070(2) Uani 0.597(3) 1 d . U P B 1
F10 F 0.5322(6) 1.0698(5) 0.6258(3) 0.0627(18) Uani 0.597(3) 1 d D . P B 1
F11 F 0.3490(9) 1.0061(7) 0.6142(6) 0.105(4) Uani 0.597(3) 1 d D . P B 1
F12 F 0.4292(8) 1.1611(5) 0.6366(6) 0.083(3) Uani 0.597(3) 1 d D . P B 1
F13 F 0.6569(8) 1.2273(6) 0.7478(7) 0.087(3) Uani 0.597(3) 1 d D . P B 1
F14 F 0.5286(12) 1.2625(9) 0.8009(8) 0.116(5) Uani 0.597(3) 1 d D U P B 1
F15 F 0.6627(10) 1.2167(7) 0.8737(5) 0.106(4) Uani 0.597(3) 1 d D . P B 1
F16 F 0.311(2) 1.1163(14) 0.7346(11) 0.098(6) Uani 0.597(3) 1 d D . P B 1
F17 F 0.4346(9) 1.1231(8) 0.8593(6) 0.095(3) Uani 0.597(3) 1 d D U P B 1
F18 F 0.3370(7) 0.9912(5) 0.7646(7) 0.086(3) Uani 0.597(3) 1 d D . P B 1
F19 F 0.2960(13) 0.6632(8) 0.5146(6) 0.092(5) Uani 0.597(3) 1 d D . P B 1
F20 F 0.2846(9) 0.7489(7) 0.6194(7) 0.056(3) Uani 0.597(3) 1 d D . P B 1
F21 F 0.3095(11) 0.8116(8) 0.5171(8) 0.082(4) Uani 0.597(3) 1 d D . P B 1
F22 F 0.5199(9) 0.6471(6) 0.5764(6) 0.085(3) Uani 0.597(3) 1 d D . P B 1
F23 F 0.6403(9) 0.7520(7) 0.6946(6) 0.074(3) Uani 0.597(3) 1 d D . P B 1
F24 F 0.4523(8) 0.6752(7) 0.6780(6) 0.080(3) Uani 0.597(3) 1 d D . P B 1
F25 F 0.6555(12) 0.8181(9) 0.5737(7) 0.071(4) Uani 0.597(3) 1 d D . P B 1
F26 F 0.4734(12) 0.7549(6) 0.4687(5) 0.121(4) Uani 0.597(3) 1 d D . P B 1
F27 F 0.5396(10) 0.9012(6) 0.5409(6) 0.073(3) Uani 0.597(3) 1 d D . P B 1
F28 F 0.5247(7) 0.8442(6) 0.9639(4) 0.079(2) Uani 0.597(3) 1 d D . P B 1
F29 F 0.4637(12) 0.8345(10) 0.8320(6) 0.086(4) Uani 0.597(3) 1 d D . P B 1
F30 F 0.5269(9) 0.9730(6) 0.9240(5) 0.103(3) Uani 0.597(3) 1 d D . P B 1
F31 F 0.7366(9) 0.9905(6) 1.0562(5) 0.098(3) Uani 0.597(3) 1 d D . P B 1
F32 F 0.7544(10) 1.0756(6) 0.9707(5) 0.111(4) Uani 0.597(3) 1 d D . P B 1
F33 F 0.8782(7) 1.0013(10) 1.0095(6) 0.133(5) Uani 0.597(3) 1 d D . P B 1
F34 F 0.8085(13) 0.8244(12) 0.9070(10) 0.159(8) Uani 0.597(3) 1 d D . P B 1
F35 F 0.6123(12) 0.7414(6) 0.8715(6) 0.129(5) Uani 0.597(3) 1 d D . P B 1
F36 F 0.7382(9) 0.8146(7) 1.0021(5) 0.103(3) Uani 0.597(3) 1 d D . P B 1
Cl1 Cl 0.5350(4) 0.5822(4) 0.3740(3) 0.0761(15) Uani 0.597(3) 1 d . . P B 1
Cl2 Cl 0.2967(10) 0.4892(6) 0.2312(6) 0.124(4) Uani 0.597(3) 1 d . . P B 1
C32' C 0.504(2) 1.0979(17) 0.7667(12) 0.047(5) Uani 0.403(3) 1 d D U P B 2
C33' C 0.5119(14) 1.1083(11) 0.8601(9) 0.075(4) Uani 0.403(3) 1 d D U P B 2
C34' C 0.3683(13) 1.0485(10) 0.7083(10) 0.069(4) Uani 0.403(3) 1 d D U P B 2
C35' C 0.5546(13) 1.2005(11) 0.7620(9) 0.058(5) Uani 0.403(3) 1 d D U P B 2
C40' C 0.4658(19) 0.7917(18) 0.6053(17) 0.039(4) Uani 0.403(3) 1 d D U P B 2
C41' C 0.5537(11) 0.7426(9) 0.5904(8) 0.048(3) Uani 0.403(3) 1 d D U P B 2
C42' C 0.4195(11) 0.8328(9) 0.5306(8) 0.044(3) Uani 0.403(3) 1 d D U P B 2
C43' C 0.3544(12) 0.7161(9) 0.6067(9) 0.043(3) Uani 0.403(3) 1 d D U P B 2
C44' C 0.6817(17) 0.8910(15) 0.9087(16) 0.039(4) Uani 0.403(3) 1 d D U P B 2
C46' C 0.7240(13) 0.9610(10) 0.9962(10) 0.059(5) Uani 0.403(3) 1 d D U P B 2
C47' C 0.7841(11) 0.8499(9) 0.9126(11) 0.044(4) Uani 0.403(3) 1 d D U P B 2
C45' C 0.5611(11) 0.8101(10) 0.8904(8) 0.054(4) Uani 0.403(3) 1 d D U P B 2
O2' O 0.540(2) 0.864(2) 0.6714(19) 0.093(10) Uani 0.403(3) 1 d . . P B 2
F1' F 0.8485(12) 1.1640(12) 0.8407(10) 0.040(3) Uani 0.403(3) 1 d D U P B 2
F3' F 1.0373(18) 1.1727(17) 0.8335(18) 0.145(11) Uani 0.403(3) 1 d D U P B 2
F4' F 1.0510(11) 1.0488(11) 0.7450(14) 0.113(6) Uani 0.403(3) 1 d D U P B 2
F5' F 0.9669(18) 0.9553(16) 0.8049(13) 0.130(7) Uani 0.403(3) 1 d D U P B 2
F6' F 0.9123(14) 0.9217(13) 0.6704(10) 0.049(4) Uani 0.403(3) 1 d D U P B 2
F7' F 0.7556(19) 1.1195(18) 0.6551(15) 0.172(8) Uani 0.403(3) 1 d D U P B 2
F8' F 0.9363(19) 1.1614(13) 0.6723(10) 0.130(8) Uani 0.403(3) 1 d D U P B 2
F10' F 0.4750(17) 1.1733(10) 0.8857(11) 0.153(9) Uani 0.403(3) 1 d D . P B 2
F11' F 0.6271(11) 1.1338(9) 0.9110(7) 0.113(5) Uani 0.403(3) 1 d D . P B 2
F12' F 0.4407(13) 1.0212(9) 0.8573(9) 0.117(5) Uani 0.403(3) 1 d D U P B 2
F13' F 0.6573(10) 1.2476(9) 0.8340(9) 0.079(4) Uani 0.403(3) 1 d D U P B 2
F14' F 0.4802(14) 1.2489(11) 0.7559(10) 0.089(5) Uani 0.403(3) 1 d D . P B 2
F15' F 0.583(2) 1.1927(15) 0.6949(9) 0.138(8) Uani 0.403(3) 1 d D . P B 2
F16' F 0.3312(10) 0.9576(8) 0.6970(12) 0.116(6) Uani 0.403(3) 1 d D . P B 2
F17' F 0.365(2) 1.0665(17) 0.6348(11) 0.29(3) Uani 0.403(3) 1 d D . P B 2
F18' F 0.296(3) 1.086(2) 0.7331(17) 0.110(10) Uani 0.403(3) 1 d D . P B 2
F19' F 0.3885(12) 0.7719(12) 0.4589(7) 0.118(7) Uani 0.403(3) 1 d D . P B 2
F20' F 0.3207(15) 0.8561(10) 0.5301(13) 0.068(5) Uani 0.403(3) 1 d D . P B 2
F21' F 0.5011(15) 0.9143(13) 0.5334(16) 0.152(12) Uani 0.403(3) 1 d D . P B 2
F22' F 0.269(2) 0.6693(15) 0.5296(11) 0.157(14) Uani 0.403(3) 1 d D . P B 2
F23' F 0.3838(12) 0.6520(9) 0.6446(9) 0.079(4) Uani 0.403(3) 1 d D . P B 2
F24' F 0.316(2) 0.7701(15) 0.6498(13) 0.124(9) Uani 0.403(3) 1 d D . P B 2
F25' F 0.6184(16) 0.7204(13) 0.6564(8) 0.089(6) Uani 0.403(3) 1 d D . P B 2
F26' F 0.4815(15) 0.6544(11) 0.5313(9) 0.131(9) Uani 0.403(3) 1 d D . P B 2
F27' F 0.6243(19) 0.7902(16) 0.5572(15) 0.121(11) Uani 0.403(3) 1 d D . P B 2
F28' F 0.5391(10) 0.7371(7) 0.8267(7) 0.092(5) Uani 0.403(3) 1 d D . P B 2
F29' F 0.4642(17) 0.8387(15) 0.8678(10) 0.087(6) Uani 0.403(3) 1 d D . P B 2
F30' F 0.5669(11) 0.7779(12) 0.9567(8) 0.123(6) Uani 0.403(3) 1 d D . P B 2
F31' F 0.6288(11) 0.9832(11) 0.9997(8) 0.132(7) Uani 0.403(3) 1 d D . P B 2
F32' F 0.8134(12) 1.0403(9) 1.0068(8) 0.083(5) Uani 0.403(3) 1 d D . P B 2
F33' F 0.7687(10) 0.9230(11) 1.0580(7) 0.091(4) Uani 0.403(3) 1 d D . P B 2
F34' F 0.8924(8) 0.9205(8) 0.9464(7) 0.079(4) Uani 0.403(3) 1 d D . P B 2
F35' F 0.7622(11) 0.8095(10) 0.8300(8) 0.110(5) Uani 0.403(3) 1 d D . P B 2
F36' F 0.7844(12) 0.7849(9) 0.9515(11) 0.127(7) Uani 0.403(3) 1 d D . P B 2
Cl1' Cl 0.5111(11) 0.5355(8) 0.3848(6) 0.127(4) Uani 0.403(3) 1 d D . P B 2
Cl2' Cl 0.3009(13) 0.4523(7) 0.2443(8) 0.086(3) Uani 0.403(3) 1 d D . P B 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
O1 C1 C8 121.6(5) . . ?
O1 C1 C2 118.1(4) . . ?
C8 C1 C2 120.2(4) . . ?
C3 C2 C7 119.1(5) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 120.6(5) . . ?
C4 C3 C2 120.1(5) . . ?
C5 C4 C3 119.9(5) . . ?
C4 C5 C6 121.2(5) . . ?
C5 C6 C7 119.8(5) . . ?
C6 C7 C2 119.8(5) . . ?
C9 C8 C13 120.0(5) . . ?
C9 C8 C1 120.1(5) . . ?
C13 C8 C1 119.9(5) . . ?
C8 C9 C10 119.8(6) . . ?
C11 C10 C9 119.8(7) . . ?
C10 C11 C12 120.9(7) . . ?
C11 C12 C13 119.9(7) . . ?
C12 C13 C8 119.5(7) . . ?
C19 C14 C15 119.8(5) . . ?
C19 C14 Sb1 126.2(4) . . ?
C15 C14 Sb1 113.9(3) . . ?
C16 C15 C14 118.6(5) . . ?
C16 C15 C21 119.4(5) . . ?
C14 C15 C21 122.0(5) . . ?
C17 C16 C15 122.6(5) . . ?
C16 C17 C18 117.9(5) . . ?
C16 C17 C22 121.1(6) . . ?
C18 C17 C22 121.0(6) . . ?
C17 C18 C19 122.4(5) . . ?
C18 C19 C14 118.7(5) . . ?
C18 C19 C20 117.8(5) . . ?
C14 C19 C20 123.5(4) . . ?
C28 C23 C24 122.8(5) . . ?
C28 C23 N1 126.0(4) . . ?
C24 C23 N1 111.2(4) . . ?
C23 C24 C25 119.4(5) . . ?
C23 C24 Sb1 101.0(3) . . ?
C25 C24 Sb1 139.5(4) . . ?
C24 C25 C26 118.7(5) . . ?
C27 C26 C25 120.8(5) . . ?
C28 C27 C26 121.0(5) . . ?
C23 C28 C27 117.3(5) . . ?
O4 C36 C37 108.9(5) . . ?
O4 C36 C38 110.1(5) . . ?
C37 C36 C38 109.0(5) . . ?
O4 C36 C39 110.7(4) . . ?
C37 C36 C39 110.1(5) . . ?
C38 C36 C39 108.1(5) . . ?
F8' C37 F9 111.7(11) . . ?
F9 C37 F7 117.9(7) . . ?
F8' C37 F7' 104.2(16) . . ?
F9 C37 F7' 82.6(13) . . ?
F9 C37 F8 100.9(7) . . ?
F7 C37 F8 103.3(8) . . ?
F8' C37 C36 129.3(11) . . ?
F9 C37 C36 113.5(6) . . ?
F7 C37 C36 112.9(6) . . ?
F7' C37 C36 103.1(8) . . ?
F8 C37 C36 106.2(6) . . ?
F6 C38 F4 116.7(12) . . ?
F5' C38 F6' 117.5(16) . . ?
F5' C38 F4' 108.7(15) . . ?
F6' C38 F4' 95.6(12) . . ?
F6 C38 F5 99.7(12) . . ?
F4 C38 F5 106.0(9) . . ?
F5' C38 C36 114.4(11) . . ?
F6 C38 C36 107.0(11) . . ?
F4 C38 C36 119.8(8) . . ?
F6' C38 C36 116.9(9) . . ?
F4' C38 C36 99.5(8) . . ?
F5 C38 C36 105.1(6) . . ?
F1 C39 F3 98.5(11) . . ?
F1 C39 F2 113.9(12) . . ?
F3' C39 F2 103.3(14) . . ?
F3 C39 F2 108.7(9) . . ?
F3' C39 F1' 124.9(15) . . ?
F2 C39 F1' 104.0(9) . . ?
F1 C39 C36 109.8(11) . . ?
F3' C39 C36 104.5(13) . . ?
F3 C39 C36 115.5(7) . . ?
F2 C39 C36 110.1(5) . . ?
F1' C39 C36 109.4(8) . . ?
C23 N1 C29 112.2(4) . . ?
C23 N1 C30 112.2(4) . . ?
C29 N1 C30 111.4(4) . . ?
C23 N1 Sb1 85.9(3) . . ?
C29 N1 Sb1 120.5(3) . . ?
C30 N1 Sb1 112.2(3) . . ?
C1 O1 Sb1 130.3(3) . . ?
C32' O3 Al1 168.9(9) . . ?
C32 O3 Al1 159.0(7) . . ?
C36 O4 Al1 155.2(4) . . ?
C44 O5 Al1 159.2(7) . . ?
C44' O5 Al1 163.3(9) . . ?
O2' Al1 O5 112.8(12) . . ?
O2' Al1 O3 116.6(10) . . ?
O5 Al1 O3 107.5(2) . . ?
O2' Al1 O4 98.8(9) . . ?
O5 Al1 O4 108.3(2) . . ?
O3 Al1 O4 112.5(2) . . ?
O5 Al1 O2 111.1(5) . . ?
O3 Al1 O2 105.6(5) . . ?
O4 Al1 O2 111.7(4) . . ?
C24 Sb1 C14 104.45(18) . . ?
C24 Sb1 O1 85.19(15) . . ?
C14 Sb1 O1 90.71(15) . . ?
C24 Sb1 N1 61.89(16) . . ?
C14 Sb1 N1 91.61(16) . . ?
O1 Sb1 N1 146.48(13) . . ?
Cl1 C52 Cl2 119.8(8) . . ?
Cl1' C52 Cl2' 108.5(8) . . ?
O3 C32 C35 108.5(11) . . ?
O3 C32 C34 114.4(11) . . ?
C35 C32 C34 109.3(11) . . ?
O3 C32 C33 107.6(10) . . ?
C35 C32 C33 108.9(10) . . ?
C34 C32 C33 108.1(10) . . ?
F10 C33 F11 108.8(9) . . ?
F10 C33 F12 109.9(8) . . ?
F11 C33 F12 109.1(10) . . ?
F10 C33 C32 110.6(9) . . ?
F11 C33 C32 110.5(9) . . ?
F12 C33 C32 108.0(10) . . ?
F18 C34 F16 110.4(12) . . ?
F18 C34 F17 106.2(9) . . ?
F16 C34 F17 106.8(11) . . ?
F18 C34 C32 113.8(10) . . ?
F16 C34 C32 111.3(12) . . ?
F17 C34 C32 107.9(9) . . ?
F14 C35 F15 103.8(11) . . ?
F14 C35 F13 112.0(12) . . ?
F15 C35 F13 110.6(11) . . ?
F14 C35 C32 112.9(12) . . ?
F15 C35 C32 111.6(11) . . ?
F13 C35 C32 106.1(10) . . ?
O2 C40 C42 102.4(12) . . ?
O2 C40 C43 108.7(12) . . ?
C42 C40 C43 110.0(11) . . ?
O2 C40 C41 116.3(12) . . ?
C42 C40 C41 111.6(11) . . ?
C43 C40 C41 107.7(11) . . ?
F26 C41 F25 112.7(10) . . ?
F26 C41 F27 108.7(9) . . ?
F25 C41 F27 109.6(10) . . ?
F26 C41 C40 110.3(11) . . ?
F25 C41 C40 109.5(10) . . ?
F27 C41 C40 105.8(10) . . ?
F19 C42 F21 109.9(11) . . ?
F19 C42 F20 103.9(10) . . ?
F21 C42 F20 109.4(10) . . ?
F19 C42 C40 110.9(12) . . ?
F21 C42 C40 108.1(10) . . ?
F20 C42 C40 114.6(10) . . ?
F22 C43 F23 108.1(10) . . ?
F22 C43 F24 114.2(10) . . ?
F23 C43 F24 108.4(10) . . ?
F22 C43 C40 111.0(11) . . ?
F23 C43 C40 108.2(10) . . ?
F24 C43 C40 106.8(10) . . ?
O5 C44 C47 115.2(12) . . ?
O5 C44 C45 109.0(11) . . ?
C47 C44 C45 110.3(11) . . ?
O5 C44 C46 108.2(11) . . ?
C47 C44 C46 108.1(11) . . ?
C45 C44 C46 105.5(11) . . ?
F28 C45 F29 109.6(10) . . ?
F28 C45 F30 109.8(9) . . ?
F29 C45 F30 108.5(10) . . ?
F28 C45 C44 113.1(11) . . ?
F29 C45 C44 107.5(10) . . ?
F30 C45 C44 108.1(9) . . ?
F31 C46 F32 111.0(11) . . ?
F31 C46 F33 107.8(11) . . ?
F32 C46 F33 107.2(11) . . ?
F31 C46 C44 112.4(11) . . ?
F32 C46 C44 110.1(11) . . ?
F33 C46 C44 108.2(11) . . ?
F34 C47 F36 109.5(11) . . ?
F34 C47 F35 108.6(12) . . ?
F36 C47 F35 105.0(10) . . ?
F34 C47 C44 113.5(12) . . ?
F36 C47 C44 114.1(11) . . ?
F35 C47 C44 105.5(10) . . ?
C40 O2 Al1 143.0(10) . . ?
O3 C32' C34' 114.3(17) . . ?
O3 C32' C35' 120.5(17) . . ?
C34' C32' C35' 111.1(17) . . ?
O3 C32' C33' 96.6(15) . . ?
C34' C32' C33' 106.1(15) . . ?
C35' C32' C33' 105.7(14) . . ?
F10' C33' F11' 106.0(14) . . ?
F10' C33' F12' 111.2(14) . . ?
F11' C33' F12' 113.4(13) . . ?
F10' C33' C32' 113.5(16) . . ?
F11' C33' C32' 108.0(14) . . ?
F12' C33' C32' 104.8(13) . . ?
F16' C34' F18' 111.1(16) . . ?
F16' C34' F17' 109.2(14) . . ?
F18' C34' F17' 108.7(15) . . ?
F16' C34' C32' 112.1(14) . . ?
F18' C34' C32' 113(2) . . ?
F17' C34' C32' 102.5(16) . . ?
F14' C35' F15' 109.8(13) . . ?
F14' C35' F13' 107.9(13) . . ?
F15' C35' F13' 111.0(13) . . ?
F14' C35' C32' 116.2(16) . . ?
F15' C35' C32' 105.8(16) . . ?
F13' C35' C32' 106.1(13) . . ?
O2' C40' C43' 121(2) . . ?
O2' C40' C41' 102.2(18) . . ?
C43' C40' C41' 108.5(15) . . ?
O2' C40' C42' 107(2) . . ?
C43' C40' C42' 108.8(15) . . ?
C41' C40' C42' 108.4(15) . . ?
F25' C41' F27' 112.1(13) . . ?
F25' C41' F26' 103.2(11) . . ?
F27' C41' F26' 106.2(13) . . ?
F25' C41' C40' 114.8(14) . . ?
F27' C41' C40' 112.1(14) . . ?
F26' C41' C40' 107.6(15) . . ?
F19' C42' F21' 106.7(13) . . ?
F19' C42' F20' 109.1(13) . . ?
F21' C42' F20' 104.1(12) . . ?
F19' C42' C40' 111.3(14) . . ?
F21' C42' C40' 115.0(15) . . ?
F20' C42' C40' 110.3(13) . . ?
F24' C43' F22' 111.5(15) . . ?
F24' C43' F23' 111.2(13) . . ?
F22' C43' F23' 107.9(13) . . ?
F24' C43' C40' 101.1(16) . . ?
F22' C43' C40' 111.5(18) . . ?
F23' C43' C40' 113.6(12) . . ?
O5 C44' C45' 113.8(16) . . ?
O5 C44' C46' 115.5(16) . . ?
C45' C44' C46' 108.7(16) . . ?
O5 C44' C47' 101.1(15) . . ?
C45' C44' C47' 109.8(15) . . ?
C46' C44' C47' 107.3(15) . . ?
F32' C46' F31' 108.6(13) . . ?
F32' C46' F33' 107.5(13) . . ?
F31' C46' F33' 111.5(13) . . ?
F32' C46' C44' 110.0(14) . . ?
F31' C46' C44' 108.4(13) . . ?
F33' C46' C44' 110.9(15) . . ?
F36' C47' F34' 111.2(13) . . ?
F36' C47' F35' 108.5(13) . . ?
F34' C47' F35' 107.4(13) . . ?
F36' C47' C44' 113.9(16) . . ?
F34' C47' C44' 109.3(12) . . ?
F35' C47' C44' 106.2(13) . . ?
F30' C45' F28' 107.7(12) . . ?
F30' C45' F29' 108.7(12) . . ?
F28' C45' F29' 107.3(12) . . ?
F30' C45' C44' 111.6(14) . . ?
F28' C45' C44' 109.9(12) . . ?
F29' C45' C44' 111.5(16) . . ?
C40' O2' Al1 176(2) . . ?
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
C1 O1 1.245(6) . ?
C1 C8 1.466(7) . ?
C1 C2 1.477(7) . ?
C2 C3 1.397(7) . ?
C2 C7 1.401(7) . ?
C3 C4 1.377(7) . ?
C4 C5 1.370(8) . ?
C5 C6 1.374(8) . ?
C6 C7 1.379(8) . ?
C8 C9 1.377(8) . ?
C8 C13 1.391(7) . ?
C9 C10 1.380(8) . ?
C10 C11 1.368(11) . ?
C11 C12 1.368(11) . ?
C12 C13 1.378(9) . ?
C14 C19 1.400(7) . ?
C14 C15 1.415(7) . ?
C14 Sb1 2.145(5) . ?
C15 C16 1.390(8) . ?
C15 C21 1.507(8) . ?
C16 C17 1.375(8) . ?
C17 C18 1.385(8) . ?
C17 C22 1.505(8) . ?
C18 C19 1.395(7) . ?
C19 C20 1.504(7) . ?
C23 C28 1.379(7) . ?
C23 C24 1.380(7) . ?
C23 N1 1.469(6) . ?
C24 C25 1.383(7) . ?
C24 Sb1 2.121(5) . ?
C25 C26 1.386(7) . ?
C26 C27 1.386(8) . ?
C27 C28 1.382(8) . ?
C29 N1 1.481(6) . ?
C30 N1 1.482(6) . ?
C36 O4 1.326(6) . ?
C36 C37 1.528(8) . ?
C36 C38 1.545(8) . ?
C36 C39 1.559(9) . ?
C37 F8' 1.155(12) . ?
C37 F9 1.281(8) . ?
C37 F7 1.290(10) . ?
C37 F7' 1.431(14) . ?
C37 F8 1.453(12) . ?
C38 F5' 1.203(14) . ?
C38 F6 1.28(2) . ?
C38 F4 1.294(13) . ?
C38 F6' 1.323(16) . ?
C38 F4' 1.446(14) . ?
C38 F5 1.447(12) . ?
C39 F1 1.283(19) . ?
C39 F3' 1.310(17) . ?
C39 F3 1.317(12) . ?
C39 F2 1.334(8) . ?
C39 F1' 1.345(13) . ?
N1 Sb1 2.423(4) . ?
O1 Sb1 2.340(3) . ?
O3 C32' 1.28(3) . ?
O3 C32 1.321(18) . ?
O3 Al1 1.699(4) . ?
O4 Al1 1.704(4) . ?
O5 C44 1.28(2) . ?
O5 C44' 1.35(3) . ?
O5 Al1 1.699(4) . ?
Al1 O2' 1.66(3) . ?
Al1 O2 1.725(17) . ?
C52 Cl1' 1.589(12) . ?
C52 Cl1 1.656(11) . ?
C52 Cl2 1.717(14) . ?
C52 Cl2' 1.734(13) . ?
C32 C35 1.546(14) . ?
C32 C34 1.554(14) . ?
C32 C33 1.554(14) . ?
C33 F10 1.278(11) . ?
C33 F11 1.338(13) . ?
C33 F12 1.366(11) . ?
C34 F18 1.268(11) . ?
C34 F16 1.342(14) . ?
C34 F17 1.374(12) . ?
C35 F14 1.325(14) . ?
C35 F15 1.338(13) . ?
C35 F13 1.376(14) . ?
C40 O2 1.39(3) . ?
C40 C42 1.523(14) . ?
C40 C43 1.540(14) . ?
C40 C41 1.552(15) . ?
C41 F26 1.313(11) . ?
C41 F25 1.325(14) . ?
C41 F27 1.330(12) . ?
C42 F19 1.345(13) . ?
C42 F21 1.364(13) . ?
C42 F20 1.388(13) . ?
C43 F22 1.315(12) . ?
C43 F23 1.333(13) . ?
C43 F24 1.365(12) . ?
C44 C47 1.527(15) . ?
C44 C45 1.551(14) . ?
C44 C46 1.569(15) . ?
C45 F28 1.307(11) . ?
C45 F29 1.329(14) . ?
C45 F30 1.370(12) . ?
C46 F31 1.318(13) . ?
C46 F32 1.320(13) . ?
C46 F33 1.351(13) . ?
C47 F34 1.303(13) . ?
C47 F36 1.323(11) . ?
C47 F35 1.419(16) . ?
C32' C34' 1.527(18) . ?
C32' C35' 1.543(19) . ?
C32' C33' 1.597(18) . ?
C33' F10' 1.281(16) . ?
C33' F11' 1.304(14) . ?
C33' F12' 1.358(14) . ?
C34' F16' 1.292(14) . ?
C34' F18' 1.339(17) . ?
C34' F17' 1.360(17) . ?
C35' F14' 1.323(16) . ?
C35' F15' 1.336(15) . ?
C35' F13' 1.358(15) . ?
C40' O2' 1.30(4) . ?
C40' C43' 1.543(18) . ?
C40' C41' 1.550(19) . ?
C40' C42' 1.555(18) . ?
C41' F25' 1.328(15) . ?
C41' F27' 1.330(16) . ?
C41' F26' 1.390(15) . ?
C42' F19' 1.302(14) . ?
C42' F21' 1.348(15) . ?
C42' F20' 1.366(15) . ?
C43' F24' 1.324(16) . ?
C43' F22' 1.327(15) . ?
C43' F23' 1.336(14) . ?
C44' C45' 1.541(18) . ?
C44' C46' 1.547(19) . ?
C44' C47' 1.553(18) . ?
C46' F32' 1.327(14) . ?
C46' F31' 1.333(14) . ?
C46' F33' 1.346(16) . ?
C47' F36' 1.296(13) . ?
C47' F34' 1.325(14) . ?
C47' F35' 1.39(2) . ?
C45' F30' 1.329(13) . ?
C45' F28' 1.338(14) . ?
C45' F29' 1.348(15) . ?
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
O1 C1 C2 C3 -22.4(7) . . . . ?
C8 C1 C2 C3 158.6(5) . . . . ?
O1 C1 C2 C7 157.1(5) . . . . ?
C8 C1 C2 C7 -21.9(7) . . . . ?
C7 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C4 179.9(5) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 -1.3(9) . . . . ?
C4 C5 C6 C7 2.4(9) . . . . ?
C5 C6 C7 C2 -2.1(8) . . . . ?
C3 C2 C7 C6 0.8(8) . . . . ?
C1 C2 C7 C6 -178.7(5) . . . . ?
O1 C1 C8 C9 -47.5(7) . . . . ?
C2 C1 C8 C9 131.5(5) . . . . ?
O1 C1 C8 C13 131.5(5) . . . . ?
C2 C1 C8 C13 -49.5(7) . . . . ?
C13 C8 C9 C10 0.9(8) . . . . ?
C1 C8 C9 C10 179.9(5) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
C10 C11 C12 C13 1.9(11) . . . . ?
C11 C12 C13 C8 -2.0(9) . . . . ?
C9 C8 C13 C12 0.6(8) . . . . ?
C1 C8 C13 C12 -178.4(5) . . . . ?
C19 C14 C15 C16 1.9(7) . . . . ?
Sb1 C14 C15 C16 -174.9(4) . . . . ?
C19 C14 C15 C21 -177.5(5) . . . . ?
Sb1 C14 C15 C21 5.7(6) . . . . ?
C14 C15 C16 C17 -0.8(8) . . . . ?
C21 C15 C16 C17 178.6(5) . . . . ?
C15 C16 C17 C18 -0.9(8) . . . . ?
C15 C16 C17 C22 178.7(5) . . . . ?
C16 C17 C18 C19 1.4(8) . . . . ?
C22 C17 C18 C19 -178.2(5) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C17 C18 C19 C20 179.7(5) . . . . ?
C15 C14 C19 C18 -1.4(7) . . . . ?
Sb1 C14 C19 C18 175.0(4) . . . . ?
C15 C14 C19 C20 178.6(5) . . . . ?
Sb1 C14 C19 C20 -5.0(7) . . . . ?
C28 C23 C24 C25 2.1(7) . . . . ?
N1 C23 C24 C25 -178.6(4) . . . . ?
C28 C23 C24 Sb1 178.4(4) . . . . ?
N1 C23 C24 Sb1 -2.3(4) . . . . ?
C23 C24 C25 C26 -1.5(7) . . . . ?
Sb1 C24 C25 C26 -175.9(4) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C24 C23 C28 C27 -1.6(8) . . . . ?
N1 C23 C28 C27 179.2(5) . . . . ?
C26 C27 C28 C23 0.6(8) . . . . ?
O4 C36 C37 F8' 158(2) . . . . ?
C38 C36 C37 F8' -82(2) . . . . ?
C39 C36 C37 F8' 37(2) . . . . ?
O4 C36 C37 F9 -50.6(8) . . . . ?
C38 C36 C37 F9 69.6(8) . . . . ?
C39 C36 C37 F9 -172.1(6) . . . . ?
O4 C36 C37 F7 86.9(9) . . . . ?
C38 C36 C37 F7 -152.9(8) . . . . ?
C39 C36 C37 F7 -34.5(10) . . . . ?
O4 C36 C37 F7' 36.9(14) . . . . ?
C38 C36 C37 F7' 157.1(14) . . . . ?
C39 C36 C37 F7' -84.6(14) . . . . ?
O4 C36 C37 F8 -160.5(6) . . . . ?
C38 C36 C37 F8 -40.4(8) . . . . ?
C39 C36 C37 F8 78.0(7) . . . . ?
O4 C36 C38 F5' -73.6(15) . . . . ?
C37 C36 C38 F5' 167.0(14) . . . . ?
C39 C36 C38 F5' 47.4(15) . . . . ?
O4 C36 C38 F6 67.9(13) . . . . ?
C37 C36 C38 F6 -51.5(13) . . . . ?
C39 C36 C38 F6 -171.1(12) . . . . ?
O4 C36 C38 F4 -156.3(9) . . . . ?
C37 C36 C38 F4 84.3(10) . . . . ?
C39 C36 C38 F4 -35.3(10) . . . . ?
O4 C36 C38 F6' 69.4(12) . . . . ?
C37 C36 C38 F6' -50.0(12) . . . . ?
C39 C36 C38 F6' -169.6(11) . . . . ?
O4 C36 C38 F4' 170.8(10) . . . . ?
C37 C36 C38 F4' 51.4(11) . . . . ?
C39 C36 C38 F4' -68.2(11) . . . . ?
O4 C36 C38 F5 -37.4(8) . . . . ?
C37 C36 C38 F5 -156.8(7) . . . . ?
C39 C36 C38 F5 83.6(7) . . . . ?
O4 C36 C39 F1 -53.2(12) . . . . ?
C37 C36 C39 F1 67.2(12) . . . . ?
C38 C36 C39 F1 -173.9(11) . . . . ?
O4 C36 C39 F3' -176.6(14) . . . . ?
C37 C36 C39 F3' -56.2(15) . . . . ?
C38 C36 C39 F3' 62.7(15) . . . . ?
O4 C36 C39 F3 -163.5(8) . . . . ?
C37 C36 C39 F3 -43.0(10) . . . . ?
C38 C36 C39 F3 75.9(9) . . . . ?
O4 C36 C39 F2 73.0(6) . . . . ?
C37 C36 C39 F2 -166.6(6) . . . . ?
C38 C36 C39 F2 -47.7(7) . . . . ?
O4 C36 C39 F1' -40.8(10) . . . . ?
C37 C36 C39 F1' 79.7(10) . . . . ?
C38 C36 C39 F1' -161.4(9) . . . . ?
C28 C23 N1 C29 59.9(6) . . . . ?
C24 C23 N1 C29 -119.4(4) . . . . ?
C28 C23 N1 C30 -66.4(6) . . . . ?
C24 C23 N1 C30 114.3(5) . . . . ?
C28 C23 N1 Sb1 -178.7(5) . . . . ?
C24 C23 N1 Sb1 2.0(4) . . . . ?
C8 C1 O1 Sb1 -12.8(7) . . . . ?
C2 C1 O1 Sb1 168.2(3) . . . . ?
C37 C36 O4 Al1 -131.3(9) . . . . ?
C38 C36 O4 Al1 109.2(9) . . . . ?
C39 C36 O4 Al1 -10.2(12) . . . . ?
C44' O5 Al1 O2' -42(3) . . . . ?
C44 O5 Al1 O3 50(2) . . . . ?
C44' O5 Al1 O3 87(3) . . . . ?
C44 O5 Al1 O4 171(2) . . . . ?
C44' O5 Al1 O4 -151(3) . . . . ?
C44 O5 Al1 O2 -66(2) . . . . ?
C32' O3 Al1 O2' -2(5) . . . . ?
C32' O3 Al1 O5 -129(5) . . . . ?
C32 O3 Al1 O5 -161.1(19) . . . . ?
C32' O3 Al1 O4 111(5) . . . . ?
C32 O3 Al1 O4 79.7(19) . . . . ?
C32 O3 Al1 O2 -42.4(19) . . . . ?
C36 O4 Al1 O2' -165.7(15) . . . . ?
C36 O4 Al1 O5 -48.0(10) . . . . ?
C36 O4 Al1 O3 70.7(10) . . . . ?
C36 O4 Al1 O2 -170.7(10) . . . . ?
Al1 O3 C32 C35 -126.2(17) . . . . ?
Al1 O3 C32 C34 111.5(18) . . . . ?
Al1 O3 C32 C33 -9(2) . . . . ?
O3 C32 C33 F10 -36.3(12) . . . . ?
C35 C32 C33 F10 81.1(13) . . . . ?
C34 C32 C33 F10 -160.3(10) . . . . ?
O3 C32 C33 F11 84.2(12) . . . . ?
C35 C32 C33 F11 -158.4(11) . . . . ?
C34 C32 C33 F11 -39.8(14) . . . . ?
O3 C32 C33 F12 -156.6(9) . . . . ?
C35 C32 C33 F12 -39.2(14) . . . . ?
C34 C32 C33 F12 79.5(12) . . . . ?
O3 C32 C34 F18 -37.2(14) . . . . ?
C35 C32 C34 F18 -159.0(11) . . . . ?
C33 C32 C34 F18 82.6(14) . . . . ?
O3 C32 C34 F16 -162.7(13) . . . . ?
C35 C32 C34 F16 75.4(16) . . . . ?
C33 C32 C34 F16 -43.0(16) . . . . ?
O3 C32 C34 F17 80.4(12) . . . . ?
C35 C32 C34 F17 -41.5(14) . . . . ?
C33 C32 C34 F17 -159.9(10) . . . . ?
O3 C32 C35 F14 -160.7(12) . . . . ?
C34 C32 C35 F14 -35.4(16) . . . . ?
C33 C32 C35 F14 82.5(15) . . . . ?
O3 C32 C35 F15 -44.2(15) . . . . ?
C34 C32 C35 F15 81.1(14) . . . . ?
C33 C32 C35 F15 -161.0(12) . . . . ?
O3 C32 C35 F13 76.3(12) . . . . ?
C34 C32 C35 F13 -158.3(11) . . . . ?
C33 C32 C35 F13 -40.5(14) . . . . ?
O2 C40 C41 F26 -154.0(12) . . . . ?
C42 C40 C41 F26 -37.0(16) . . . . ?
C43 C40 C41 F26 83.8(14) . . . . ?
O2 C40 C41 F25 81.5(14) . . . . ?
C42 C40 C41 F25 -161.5(11) . . . . ?
C43 C40 C41 F25 -40.7(15) . . . . ?
O2 C40 C41 F27 -36.5(14) . . . . ?
C42 C40 C41 F27 80.4(14) . . . . ?
C43 C40 C41 F27 -158.8(11) . . . . ?
O2 C40 C42 F19 -158.5(12) . . . . ?
C43 C40 C42 F19 -43.1(16) . . . . ?
C41 C40 C42 F19 76.5(15) . . . . ?
O2 C40 C42 F21 81.0(13) . . . . ?
C43 C40 C42 F21 -163.6(12) . . . . ?
C41 C40 C42 F21 -44.1(16) . . . . ?
O2 C40 C42 F20 -41.2(13) . . . . ?
C43 C40 C42 F20 74.2(15) . . . . ?
C41 C40 C42 F20 -166.3(11) . . . . ?
O2 C40 C43 F22 -169.2(11) . . . . ?
C42 C40 C43 F22 79.4(14) . . . . ?
C41 C40 C43 F22 -42.5(14) . . . . ?
O2 C40 C43 F23 -50.8(13) . . . . ?
C42 C40 C43 F23 -162.2(12) . . . . ?
C41 C40 C43 F23 76.0(14) . . . . ?
O2 C40 C43 F24 65.7(13) . . . . ?
C42 C40 C43 F24 -45.7(15) . . . . ?
C41 C40 C43 F24 -167.5(10) . . . . ?
Al1 O5 C44 C47 129.8(18) . . . . ?
Al1 O5 C44 C45 5(3) . . . . ?
Al1 O5 C44 C46 -109.1(19) . . . . ?
O5 C44 C45 F28 166.1(10) . . . . ?
C47 C44 C45 F28 38.7(15) . . . . ?
C46 C44 C45 F28 -77.9(13) . . . . ?
O5 C44 C45 F29 44.9(14) . . . . ?
C47 C44 C45 F29 -82.5(14) . . . . ?
C46 C44 C45 F29 160.9(12) . . . . ?
O5 C44 C45 F30 -72.0(12) . . . . ?
C47 C44 C45 F30 160.5(10) . . . . ?
C46 C44 C45 F30 44.0(14) . . . . ?
O5 C44 C46 F31 160.4(11) . . . . ?
C47 C44 C46 F31 -74.2(15) . . . . ?
C45 C44 C46 F31 43.8(15) . . . . ?
O5 C44 C46 F32 36.1(14) . . . . ?
C47 C44 C46 F32 161.6(12) . . . . ?
C45 C44 C46 F32 -80.4(14) . . . . ?
O5 C44 C46 F33 -80.7(12) . . . . ?
C47 C44 C46 F33 44.7(15) . . . . ?
C45 C44 C46 F33 162.7(11) . . . . ?
O5 C44 C47 F34 39.3(17) . . . . ?
C45 C44 C47 F34 163.3(13) . . . . ?
C46 C44 C47 F34 -81.8(16) . . . . ?
O5 C44 C47 F36 165.8(11) . . . . ?
C45 C44 C47 F36 -70.3(15) . . . . ?
C46 C44 C47 F36 44.7(16) . . . . ?
O5 C44 C47 F35 -79.5(13) . . . . ?
C45 C44 C47 F35 44.4(14) . . . . ?
C46 C44 C47 F35 159.4(10) . . . . ?
C42 C40 O2 Al1 -168.2(15) . . . . ?
C43 C40 O2 Al1 75.4(19) . . . . ?
C41 C40 O2 Al1 -46(2) . . . . ?
O5 Al1 O2 C40 -98.9(17) . . . . ?
O3 Al1 O2 C40 144.8(17) . . . . ?
O4 Al1 O2 C40 22.2(19) . . . . ?
Al1 O3 C32' C34' 16(6) . . . . ?
Al1 O3 C32' C35' -120(5) . . . . ?
Al1 O3 C32' C33' 127(5) . . . . ?
O3 C32' C33' F10' 168.0(14) . . . . ?
C34' C32' C33' F10' -74.3(19) . . . . ?
C35' C32' C33' F10' 44(2) . . . . ?
O3 C32' C33' F11' 50.8(15) . . . . ?
C34' C32' C33' F11' 168.5(15) . . . . ?
C35' C32' C33' F11' -73.5(19) . . . . ?
O3 C32' C33' F12' -70.5(15) . . . . ?
C34' C32' C33' F12' 47(2) . . . . ?
C35' C32' C33' F12' 165.3(15) . . . . ?
O3 C32' C34' F16' 25(2) . . . . ?
C35' C32' C34' F16' 165.7(17) . . . . ?
C33' C32' C34' F16' -80(2) . . . . ?
O3 C32' C34' F18' 151.6(17) . . . . ?
C35' C32' C34' F18' -68(2) . . . . ?
C33' C32' C34' F18' 47(2) . . . . ?
O3 C32' C34' F17' -91.7(18) . . . . ?
C35' C32' C34' F17' 49(2) . . . . ?
C33' C32' C34' F17' 163.2(17) . . . . ?
O3 C32' C35' F14' 176.7(15) . . . . ?
C34' C32' C35' F14' 39(2) . . . . ?
C33' C32' C35' F14' -75.7(19) . . . . ?
O3 C32' C35' F15' 55(2) . . . . ?
C34' C32' C35' F15' -83(2) . . . . ?
C33' C32' C35' F15' 162.3(16) . . . . ?
O3 C32' C35' F13' -63(2) . . . . ?
C34' C32' C35' F13' 158.9(15) . . . . ?
C33' C32' C35' F13' 44.3(19) . . . . ?
O2' C40' C41' F25' 54(2) . . . . ?
C43' C40' C41' F25' -74(2) . . . . ?
C42' C40' C41' F25' 167.6(15) . . . . ?
O2' C40' C41' F27' -75(2) . . . . ?
C43' C40' C41' F27' 156.2(17) . . . . ?
C42' C40' C41' F27' 38(2) . . . . ?
O2' C40' C41' F26' 168.7(19) . . . . ?
C43' C40' C41' F26' 40(2) . . . . ?
C42' C40' C41' F26' -78.2(18) . . . . ?
O2' C40' C42' F19' 153.9(17) . . . . ?
C43' C40' C42' F19' -73.6(18) . . . . ?
C41' C40' C42' F19' 44.2(19) . . . . ?
O2' C40' C42' F21' 32(2) . . . . ?
C43' C40' C42' F21' 164.9(17) . . . . ?
C41' C40' C42' F21' -77(2) . . . . ?
O2' C40' C42' F20' -84.9(19) . . . . ?
C43' C40' C42' F20' 48(2) . . . . ?
C41' C40' C42' F20' 165.5(14) . . . . ?
O2' C40' C43' F24' 40(2) . . . . ?
C41' C40' C43' F24' 157.3(17) . . . . ?
C42' C40' C43' F24' -85.0(19) . . . . ?
O2' C40' C43' F22' 159(2) . . . . ?
C41' C40' C43' F22' -84.1(19) . . . . ?
C42' C40' C43' F22' 34(2) . . . . ?
O2' C40' C43' F23' -79(2) . . . . ?
C41' C40' C43' F23' 38(2) . . . . ?
C42' C40' C43' F23' 155.8(15) . . . . ?
Al1 O5 C44' C45' 3(4) . . . . ?
Al1 O5 C44' C46' -124(3) . . . . ?
Al1 O5 C44' C47' 121(3) . . . . ?
O5 C44' C46' F32' -38.6(19) . . . . ?
C45' C44' C46' F32' -168.0(16) . . . . ?
C47' C44' C46' F32' 73(2) . . . . ?
O5 C44' C46' F31' 80.0(17) . . . . ?
C45' C44' C46' F31' -49(2) . . . . ?
C47' C44' C46' F31' -168.2(15) . . . . ?
O5 C44' C46' F33' -157.4(13) . . . . ?
C45' C44' C46' F33' 73.3(17) . . . . ?
C47' C44' C46' F33' -45.5(19) . . . . ?
O5 C44' C47' F36' -161.6(14) . . . . ?
C45' C44' C47' F36' -41(2) . . . . ?
C46' C44' C47' F36' 77.0(19) . . . . ?
O5 C44' C47' F34' 73.3(16) . . . . ?
C45' C44' C47' F34' -166.2(15) . . . . ?
C46' C44' C47' F34' -48(2) . . . . ?
O5 C44' C47' F35' -42.3(15) . . . . ?
C45' C44' C47' F35' 78.3(19) . . . . ?
C46' C44' C47' F35' -163.7(14) . . . . ?
O5 C44' C45' F30' -175.2(15) . . . . ?
C46' C44' C45' F30' -45(2) . . . . ?
C47' C44' C45' F30' 72(2) . . . . ?
O5 C44' C45' F28' 65.4(17) . . . . ?
C46' C44' C45' F28' -164.3(14) . . . . ?
C47' C44' C45' F28' -47(2) . . . . ?
O5 C44' C45' F29' -53.4(18) . . . . ?
C46' C44' C45' F29' 76.9(19) . . . . ?
C47' C44' C45' F29' -166.0(16) . . . . ?
