#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:46:29 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059976.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_7059976
loop_
_publ_author_name
'Li, Xiang'
'Liu, Yu-Han'
'Zhu, Guang-Zhou'
'Gao, Feng'
_publ_section_title
;
 Stabilization and isolation of radical cation and dication salts of a
 tetrathiafulvalene derivative functionalized with amino groups
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16959
_journal_page_last               16964
_journal_paper_doi               10.1039/D0NJ04033A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C44 H12 Al2 F72 N2 O8 S6'
_chemical_formula_weight         2310.88
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-22 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.018(2)
_cell_angle_beta                 102.528(2)
_cell_angle_gamma                102.004(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8303(17)
_cell_length_b                   16.083(2)
_cell_length_c                   20.140(3)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.29
_cell_volume                     3639.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29298
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.041
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.8808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2844
_refine_ls_number_reflns         14676
_refine_ls_number_restraints     9889
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1804P)²+8.0313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11618
_reflns_number_total             14676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04033a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7059974--7059976.cif.'
_cod_original_cell_volume        3639.8(9)
_cod_database_code               7059976
_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   0.881
_shelx_estimated_absorpt_t_max   0.892
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
O2A O 0.2003(6) 0.3506(3) 0.5151(3) 0.0236(11) Uani 0.3685(11) 1 d . U P A 6
C5A C 0.2590(12) 0.4353(9) 0.5459(7) 0.032(2) Uani 0.206(2) 1 d D U P A 6
C6A C 0.3287(14) 0.4199(9) 0.6164(7) 0.036(2) Uani 0.206(2) 1 d D U P A 6
F10A F 0.2652(17) 0.3580(10) 0.6434(9) 0.055(4) Uani 0.206(2) 1 d D U P A 6
F11A F 0.3607(15) 0.4902(8) 0.6608(7) 0.042(3) Uani 0.206(2) 1 d D U P A 6
F12A F 0.4295(18) 0.3957(17) 0.6106(13) 0.052(4) Uani 0.206(2) 1 d D U P A 6
C7A C 0.3461(13) 0.4816(10) 0.5059(7) 0.039(2) Uani 0.206(2) 1 d D U P A 6
F13A F 0.4012(13) 0.4264(10) 0.4810(9) 0.043(3) Uani 0.206(2) 1 d D U P A 6
F14A F 0.4284(13) 0.5457(9) 0.5463(8) 0.042(3) Uani 0.206(2) 1 d D U P A 6
F15A F 0.285(2) 0.5163(15) 0.4538(10) 0.053(4) Uani 0.206(2) 1 d D U P A 6
C8A C 0.1694(12) 0.4892(10) 0.5547(8) 0.041(2) Uani 0.206(2) 1 d D U P A 6
F16A F 0.0914(15) 0.4891(12) 0.4962(9) 0.059(4) Uani 0.206(2) 1 d D U P A 6
F17A F 0.109(2) 0.4615(18) 0.6009(13) 0.054(5) Uani 0.206(2) 1 d D U P A 6
F18A F 0.2238(15) 0.5708(8) 0.5752(10) 0.049(3) Uani 0.206(2) 1 d D U P A 6
O4A O 0.3037(3) 0.2178(3) 0.4705(2) 0.0200(8) Uani 0.3685(11) 1 d . U P A 6
C13A C 0.3591(13) 0.1592(12) 0.5051(8) 0.025(2) Uani 0.206(2) 1 d D U P A 6
C14A C 0.3505(13) 0.1672(10) 0.5804(8) 0.029(2) Uani 0.206(2) 1 d D U P A 6
F28A F 0.370(2) 0.0991(11) 0.6121(13) 0.032(4) Uani 0.206(2) 1 d D U P A 6
F29A F 0.2437(11) 0.1786(11) 0.5849(7) 0.041(3) Uani 0.206(2) 1 d D U P A 6
F30A F 0.4303(12) 0.2355(9) 0.6162(7) 0.039(3) Uani 0.206(2) 1 d D U P A 6
C15A C 0.4912(13) 0.1759(9) 0.5018(8) 0.029(3) Uani 0.206(2) 1 d D U P A 6
F31A F 0.554(2) 0.1366(15) 0.5491(11) 0.039(4) Uani 0.206(2) 1 d D U P A 6
F32A F 0.5438(12) 0.2584(8) 0.5125(10) 0.041(3) Uani 0.206(2) 1 d D U P A 6
F33A F 0.5043(13) 0.1460(10) 0.4415(7) 0.042(3) Uani 0.206(2) 1 d D U P A 6
C16A C 0.2956(13) 0.0683(10) 0.4710(7) 0.030(3) Uani 0.206(2) 1 d D U P A 6
F34A F 0.356(2) 0.0095(16) 0.4926(13) 0.033(5) Uani 0.206(2) 1 d D U P A 6
F35A F 0.1889(11) 0.0450(9) 0.4862(8) 0.047(3) Uani 0.206(2) 1 d D U P A 6
F36A F 0.2762(16) 0.0629(10) 0.4032(6) 0.050(3) Uani 0.206(2) 1 d D U P A 6
Al1 Al 0.1882(5) 0.2695(3) 0.4534(3) 0.0148(8) Uani 0.737(2) 1 d D U P A 3
O1 O 0.0567(4) 0.1971(3) 0.4509(2) 0.0197(10) Uani 0.737(2) 1 d D U P A 3
C1 C -0.0584(6) 0.1845(4) 0.4536(3) 0.0202(11) Uani 0.737(2) 1 d D U P A 3
C2 C -0.1327(7) 0.1141(5) 0.3948(4) 0.0278(15) Uani 0.737(2) 1 d D U P A 3
F1 F -0.0748(11) 0.0547(6) 0.3862(7) 0.035(2) Uani 0.737(2) 1 d D U P A 3
F2 F -0.2378(6) 0.0783(6) 0.4073(5) 0.0316(18) Uani 0.737(2) 1 d D U P A 3
F3 F -0.1566(9) 0.1489(8) 0.3360(4) 0.039(2) Uani 0.737(2) 1 d D U P A 3
C3 C -0.1078(7) 0.2665(5) 0.4452(4) 0.0280(14) Uani 0.737(2) 1 d D U P A 3
F4 F -0.0736(13) 0.3182(7) 0.5033(5) 0.037(2) Uani 0.737(2) 1 d D U P A 3
F5 F -0.2272(6) 0.2488(7) 0.4285(5) 0.0388(19) Uani 0.737(2) 1 d D U P A 3
F6 F -0.0691(5) 0.3094(5) 0.3978(4) 0.0391(15) Uani 0.737(2) 1 d D U P A 3
C4 C -0.0709(6) 0.1515(4) 0.5236(4) 0.0266(14) Uani 0.737(2) 1 d D U P A 3
F7 F -0.0565(5) 0.0715(3) 0.5252(3) 0.0358(13) Uani 0.737(2) 1 d D U P A 3
F8 F 0.0091(5) 0.2001(4) 0.5741(3) 0.0356(13) Uani 0.737(2) 1 d D U P A 3
F9 F -0.1775(5) 0.1514(4) 0.5360(3) 0.0350(14) Uani 0.737(2) 1 d D U P A 3
O2 O 0.2003(6) 0.3506(3) 0.5151(3) 0.0236(11) Uani 0.3685(11) 1 d D U P A 3
C5 C 0.2546(7) 0.4301(5) 0.5459(4) 0.0249(14) Uani 0.531(3) 1 d D U P A 3
C6 C 0.3913(7) 0.4367(6) 0.5679(4) 0.0375(18) Uani 0.531(3) 1 d D U P A 3
F10 F 0.4168(9) 0.3944(7) 0.6230(5) 0.051(2) Uani 0.531(3) 1 d D U P A 3
F11 F 0.4498(6) 0.5185(4) 0.5833(5) 0.0525(19) Uani 0.531(3) 1 d D U P A 3
F12 F 0.4296(6) 0.4038(4) 0.5172(5) 0.0437(16) Uani 0.531(3) 1 d D U P A 3
C7 C 0.2319(8) 0.4965(5) 0.4972(5) 0.0417(18) Uani 0.531(3) 1 d D U P A 3
F13 F 0.3019(10) 0.4985(7) 0.4515(5) 0.055(3) Uani 0.531(3) 1 d D U P A 3
F14 F 0.2525(9) 0.5757(5) 0.5289(5) 0.057(2) Uani 0.531(3) 1 d D U P A 3
F15 F 0.1182(8) 0.4768(6) 0.4601(6) 0.071(3) Uani 0.531(3) 1 d D U P A 3
C8 C 0.2051(8) 0.4404(6) 0.6100(4) 0.0406(18) Uani 0.531(3) 1 d D U P A 3
F16 F 0.0982(9) 0.4587(8) 0.5935(6) 0.056(3) Uani 0.531(3) 1 d D U P A 3
F17 F 0.1970(10) 0.3696(4) 0.6409(4) 0.054(2) Uani 0.531(3) 1 d D U P A 3
F18 F 0.2769(9) 0.5028(5) 0.6565(4) 0.058(2) Uani 0.531(3) 1 d D U P A 3
O3 O 0.1902(5) 0.3114(3) 0.3769(2) 0.0255(11) Uani 0.737(2) 1 d D U P A 3
C9 C 0.1992(6) 0.2964(4) 0.3112(3) 0.0318(13) Uani 0.737(2) 1 d D U P A 3
C10 C 0.3203(7) 0.3456(5) 0.3032(4) 0.0398(16) Uani 0.737(2) 1 d D U P A 3
F19 F 0.3280(9) 0.4292(4) 0.3083(5) 0.051(2) Uani 0.737(2) 1 d D U P A 3
F20 F 0.4076(4) 0.3303(3) 0.3527(3) 0.0369(11) Uani 0.737(2) 1 d D U P A 3
F21 F 0.3437(6) 0.3233(4) 0.2432(3) 0.0617(15) Uani 0.737(2) 1 d D U P A 3
C11 C 0.0987(7) 0.3316(5) 0.2655(4) 0.0504(18) Uani 0.737(2) 1 d D U P A 3
F22 F -0.0061(5) 0.2776(5) 0.2579(3) 0.0642(18) Uani 0.737(2) 1 d D U P A 3
F23 F 0.0906(5) 0.4060(4) 0.2948(3) 0.0586(14) Uani 0.737(2) 1 d D U P A 3
F24 F 0.1179(6) 0.3443(5) 0.2037(3) 0.0768(18) Uani 0.737(2) 1 d D U P A 3
C12 C 0.1812(7) 0.2007(5) 0.2883(3) 0.0398(16) Uani 0.737(2) 1 d D U P A 3
F25 F 0.0993(6) 0.1529(4) 0.3146(3) 0.0419(14) Uani 0.737(2) 1 d D U P A 3
F26 F 0.2823(4) 0.1736(3) 0.3098(2) 0.0432(10) Uani 0.737(2) 1 d D U P A 3
F27 F 0.1496(5) 0.1835(4) 0.2203(2) 0.0594(14) Uani 0.737(2) 1 d D U P A 3
O4 O 0.3037(3) 0.2178(3) 0.4705(2) 0.0200(8) Uani 0.3685(11) 1 d D U P A 3
C13 C 0.3574(7) 0.1636(5) 0.5059(4) 0.0213(14) Uani 0.531(3) 1 d D U P A 3
C14 C 0.3154(7) 0.1469(5) 0.5719(4) 0.0236(15) Uani 0.531(3) 1 d D U P A 3
F28 F 0.3905(7) 0.1135(5) 0.6178(5) 0.034(2) Uani 0.531(3) 1 d D U P A 3
F29 F 0.2081(5) 0.0954(4) 0.5590(3) 0.0295(14) Uani 0.531(3) 1 d D U P A 3
F30 F 0.3080(6) 0.2195(3) 0.6039(3) 0.0336(12) Uani 0.531(3) 1 d D U P A 3
C15 C 0.4942(7) 0.2033(5) 0.5238(4) 0.0285(16) Uani 0.531(3) 1 d D U P A 3
F31 F 0.5592(9) 0.1460(6) 0.5411(5) 0.039(2) Uani 0.531(3) 1 d D U P A 3
F32 F 0.5232(6) 0.2646(5) 0.5754(4) 0.0324(17) Uani 0.531(3) 1 d D U P A 3
F33 F 0.5261(5) 0.2373(5) 0.4698(4) 0.0376(15) Uani 0.531(3) 1 d D U P A 3
C16 C 0.3353(7) 0.0774(5) 0.4619(4) 0.0282(17) Uani 0.531(3) 1 d D U P A 3
F34 F 0.3620(10) 0.0146(7) 0.4991(6) 0.041(3) Uani 0.531(3) 1 d D U P A 3
F35 F 0.2214(6) 0.0532(4) 0.4287(4) 0.0356(16) Uani 0.531(3) 1 d D U P A 3
F36 F 0.4004(6) 0.0841(4) 0.4150(3) 0.0411(13) Uani 0.531(3) 1 d D U P A 3
Al1' Al 0.1913(13) 0.2767(10) 0.4543(7) 0.018(2) Uani 0.263(2) 1 d D U P A 4
O1' O 0.0486(9) 0.2169(8) 0.4338(6) 0.020(2) Uani 0.263(2) 1 d D U P A 4
C1' C -0.0603(14) 0.1915(10) 0.4488(7) 0.024(2) Uani 0.263(2) 1 d D U P A 4
C2' C -0.1329(16) 0.1189(12) 0.3928(9) 0.027(3) Uani 0.263(2) 1 d D U P A 4
F1' F -0.085(3) 0.0509(16) 0.3962(18) 0.028(5) Uani 0.263(2) 1 d D U P A 4
F2' F -0.2453(17) 0.0933(16) 0.3955(14) 0.035(5) Uani 0.263(2) 1 d D U P A 4
F3' F -0.133(3) 0.145(2) 0.3304(9) 0.036(5) Uani 0.263(2) 1 d D U P A 4
C3' C -0.1202(16) 0.2685(12) 0.4473(10) 0.026(3) Uani 0.263(2) 1 d D U P A 4
F4' F -0.070(3) 0.3244(19) 0.5027(13) 0.035(6) Uani 0.263(2) 1 d D U P A 4
F5' F -0.2354(17) 0.245(2) 0.4466(14) 0.032(4) Uani 0.263(2) 1 d D U P A 4
F6' F -0.1106(14) 0.3109(13) 0.3934(12) 0.037(4) Uani 0.263(2) 1 d D U P A 4
C4' C -0.0412(14) 0.1601(10) 0.5206(7) 0.026(3) Uani 0.263(2) 1 d D U P A 4
F7' F -0.0102(14) 0.0856(9) 0.5216(9) 0.040(4) Uani 0.263(2) 1 d D U P A 4
F8' F 0.0455(14) 0.2154(11) 0.5652(8) 0.043(4) Uani 0.263(2) 1 d D U P A 4
F9' F -0.1376(13) 0.1522(14) 0.5457(10) 0.041(4) Uani 0.263(2) 1 d D U P A 4
O2' O 0.1955(14) 0.3676(7) 0.5052(7) 0.022(2) Uani 0.263(2) 1 d D U P A 4
C5' C 0.2505(10) 0.4353(8) 0.5496(6) 0.0313(19) Uani 0.263(2) 1 d D U P A 4
C6' C 0.3725(11) 0.4347(9) 0.5911(7) 0.038(2) Uani 0.263(2) 1 d D U P A 4
F10' F 0.3713(15) 0.3891(10) 0.6452(7) 0.058(3) Uani 0.263(2) 1 d D U P A 4
F11' F 0.4363(13) 0.5151(8) 0.6172(8) 0.056(4) Uani 0.263(2) 1 d D U P A 4
F12' F 0.4404(11) 0.4040(9) 0.5554(8) 0.045(3) Uani 0.263(2) 1 d D U P A 4
C7' C 0.2590(13) 0.5146(8) 0.5065(7) 0.042(2) Uani 0.263(2) 1 d D U P A 4
F13' F 0.3389(14) 0.5116(12) 0.4698(8) 0.053(4) Uani 0.263(2) 1 d D U P A 4
F14' F 0.2863(16) 0.5862(9) 0.5485(9) 0.049(4) Uani 0.263(2) 1 d D U P A 4
F15' F 0.1494(13) 0.5055(11) 0.4657(10) 0.067(4) Uani 0.263(2) 1 d D U P A 4
C8' C 0.1693(12) 0.4512(9) 0.5984(7) 0.040(3) Uani 0.263(2) 1 d D U P A 4
F16' F 0.0736(12) 0.4740(11) 0.5641(8) 0.053(4) Uani 0.263(2) 1 d D U P A 4
F17' F 0.1385(14) 0.3836(9) 0.6297(7) 0.054(4) Uani 0.263(2) 1 d D U P A 4
F18' F 0.2300(14) 0.5159(10) 0.6463(8) 0.057(4) Uani 0.263(2) 1 d D U P A 4
O3' O 0.2311(11) 0.3002(9) 0.3793(5) 0.024(2) Uani 0.263(2) 1 d D U P A 4
C9' C 0.2057(11) 0.3079(8) 0.3109(6) 0.037(2) Uani 0.263(2) 1 d D U P A 4
C10' C 0.3177(12) 0.3638(10) 0.2941(7) 0.039(3) Uani 0.263(2) 1 d D U P A 4
F19' F 0.335(2) 0.4440(9) 0.3204(12) 0.042(4) Uani 0.263(2) 1 d D U P A 4
F20' F 0.4131(11) 0.3350(10) 0.3225(7) 0.043(3) Uani 0.263(2) 1 d D U P A 4
F21' F 0.3087(14) 0.3589(10) 0.2273(6) 0.052(3) Uani 0.263(2) 1 d D U P A 4
C11' C 0.1013(12) 0.3532(9) 0.2925(7) 0.046(3) Uani 0.263(2) 1 d D U P A 4
F22' F -0.0034(12) 0.2972(11) 0.2862(8) 0.060(4) Uani 0.263(2) 1 d D U P A 4
F23' F 0.1062(11) 0.4139(8) 0.3411(7) 0.051(3) Uani 0.263(2) 1 d D U P A 4
F24' F 0.0980(14) 0.3880(10) 0.2337(7) 0.064(4) Uani 0.263(2) 1 d D U P A 4
C12' C 0.1735(13) 0.2212(9) 0.2687(7) 0.043(3) Uani 0.263(2) 1 d D U P A 4
F25' F 0.1005(17) 0.1626(12) 0.2946(9) 0.057(5) Uani 0.263(2) 1 d D U P A 4
F26' F 0.2691(12) 0.1895(9) 0.2651(7) 0.055(3) Uani 0.263(2) 1 d D U P A 4
F27' F 0.1153(14) 0.2247(10) 0.2042(5) 0.064(4) Uani 0.263(2) 1 d D U P A 4
O4' O 0.2911(9) 0.2248(7) 0.4997(6) 0.0232(19) Uani 0.263(2) 1 d D U P A 4
C13' C 0.3576(9) 0.1662(7) 0.5040(5) 0.0236(19) Uani 0.263(2) 1 d D U P A 4
C14' C 0.3579(11) 0.1292(8) 0.5739(6) 0.031(2) Uani 0.263(2) 1 d D U P A 4
F28' F 0.4357(10) 0.0806(7) 0.5888(6) 0.045(3) Uani 0.263(2) 1 d D U P A 4
F29' F 0.2489(10) 0.0824(8) 0.5718(7) 0.037(3) Uani 0.263(2) 1 d D U P A 4
F30' F 0.3819(11) 0.1917(7) 0.6242(5) 0.037(2) Uani 0.263(2) 1 d D U P A 4
C15' C 0.4859(10) 0.2070(8) 0.5004(7) 0.029(2) Uani 0.263(2) 1 d D U P A 4
F31' F 0.5485(10) 0.1485(7) 0.4909(8) 0.049(3) Uani 0.263(2) 1 d D U P A 4
F32' F 0.5468(12) 0.2570(10) 0.5570(7) 0.034(3) Uani 0.263(2) 1 d D U P A 4
F33' F 0.4888(12) 0.2554(8) 0.4485(6) 0.038(3) Uani 0.263(2) 1 d D U P A 4
C16' C 0.3036(11) 0.0935(8) 0.4458(6) 0.028(2) Uani 0.263(2) 1 d D U P A 4
F34' F 0.3421(11) 0.0224(7) 0.4590(7) 0.044(3) Uani 0.263(2) 1 d D U P A 4
F35' F 0.1859(9) 0.0743(8) 0.4320(7) 0.033(3) Uani 0.263(2) 1 d D U P A 4
F36' F 0.3331(11) 0.1154(7) 0.3871(5) 0.039(2) Uani 0.263(2) 1 d D U P A 4
Al2 Al 0.8677(4) 0.7583(3) 0.0822(3) 0.0148(7) Uani 0.717(2) 1 d D U P B 1
O5 O 0.7384(5) 0.7869(5) 0.0428(3) 0.0308(13) Uani 0.3587(11) 1 d D U P B 1
C17 C 0.6549(8) 0.7881(6) -0.0155(5) 0.0354(16) Uani 0.488(2) 1 d D U P B 1
C18 C 0.7129(8) 0.8468(7) -0.0637(5) 0.0461(19) Uani 0.488(2) 1 d D U P B 1
F37 F 0.6325(11) 0.8704(10) -0.1110(6) 0.073(3) Uani 0.488(2) 1 d D U P B 1
F38 F 0.7777(8) 0.8080(8) -0.0964(4) 0.066(2) Uani 0.488(2) 1 d D U P B 1
F39 F 0.7848(10) 0.9188(6) -0.0268(5) 0.064(3) Uani 0.488(2) 1 d D U P B 1
C19 C 0.5577(8) 0.8272(6) 0.0025(4) 0.0376(17) Uani 0.488(2) 1 d D U P B 1
F40 F 0.4592(8) 0.8150(6) -0.0473(5) 0.040(2) Uani 0.488(2) 1 d D U P B 1
F41 F 0.5966(12) 0.9142(6) 0.0157(6) 0.061(3) Uani 0.488(2) 1 d D U P B 1
F42 F 0.5305(8) 0.8012(7) 0.0597(4) 0.043(2) Uani 0.488(2) 1 d D U P B 1
C20 C 0.6061(9) 0.6978(6) -0.0521(5) 0.047(2) Uani 0.488(2) 1 d D U P B 1
F43 F 0.5407(12) 0.6954(10) -0.1152(6) 0.069(4) Uani 0.488(2) 1 d D U P B 1
F44 F 0.5451(9) 0.6494(6) -0.0150(6) 0.083(3) Uani 0.488(2) 1 d D U P B 1
F45 F 0.7002(9) 0.6636(7) -0.0583(5) 0.063(3) Uani 0.488(2) 1 d D U P B 1
O6 O 0.9271(7) 0.8170(4) 0.1608(3) 0.0297(13) Uani 0.717(2) 1 d D U P B 1
C21 C 0.9219(6) 0.8823(4) 0.2053(3) 0.0209(12) Uani 0.717(2) 1 d D U P B 1
C22 C 1.0389(7) 0.9033(5) 0.2616(4) 0.0324(16) Uani 0.717(2) 1 d D U P B 1
F46 F 1.0746(11) 0.8322(6) 0.2778(6) 0.041(2) Uani 0.717(2) 1 d D U P B 1
F47 F 1.0303(6) 0.9458(4) 0.3179(3) 0.0387(16) Uani 0.717(2) 1 d D U P B 1
F48 F 1.1271(6) 0.9516(5) 0.2394(4) 0.0497(19) Uani 0.717(2) 1 d D U P B 1
C23 C 0.8178(7) 0.8495(5) 0.2397(4) 0.0297(15) Uani 0.717(2) 1 d D U P B 1
F49 F 0.7206(6) 0.8108(6) 0.1919(4) 0.041(2) Uani 0.717(2) 1 d D U P B 1
F50 F 0.8441(7) 0.7919(4) 0.2824(3) 0.0452(17) Uani 0.717(2) 1 d D U P B 1
F51 F 0.7879(7) 0.9104(5) 0.2751(4) 0.0469(17) Uani 0.717(2) 1 d D U P B 1
C24 C 0.9046(8) 0.9603(5) 0.1678(4) 0.0400(18) Uani 0.717(2) 1 d D U P B 1
F52 F 0.7909(7) 0.9540(7) 0.1355(5) 0.044(3) Uani 0.717(2) 1 d D U P B 1
F53 F 0.9418(8) 1.0336(4) 0.2071(4) 0.067(2) Uani 0.717(2) 1 d D U P B 1
F54 F 0.9651(6) 0.9675(4) 0.1186(4) 0.0606(18) Uani 0.717(2) 1 d D U P B 1
O7 O 0.9699(5) 0.7794(4) 0.0325(3) 0.0355(13) Uani 0.3587(11) 1 d D U P B 1
C25 C 1.0780(7) 0.7892(6) 0.0203(4) 0.0349(16) Uani 0.488(2) 1 d D U P B 1
C26 C 1.1753(8) 0.8319(7) 0.0823(5) 0.045(2) Uani 0.488(2) 1 d D U P B 1
F55 F 1.1695(10) 0.7840(7) 0.1361(4) 0.053(3) Uani 0.488(2) 1 d D U P B 1
F56 F 1.1651(9) 0.9094(6) 0.1036(5) 0.065(3) Uani 0.488(2) 1 d D U P B 1
F57 F 1.2852(6) 0.8380(7) 0.0720(4) 0.060(2) Uani 0.488(2) 1 d D U P B 1
C27 C 1.0829(10) 0.8513(7) -0.0393(5) 0.051(2) Uani 0.488(2) 1 d D U P B 1
F58 F 1.0133(10) 0.8102(8) -0.0969(5) 0.054(3) Uani 0.488(2) 1 d D U P B 1
F59 F 1.0553(11) 0.9196(5) -0.0204(5) 0.067(2) Uani 0.488(2) 1 d D U P B 1
F60 F 1.1948(9) 0.8671(9) -0.0477(5) 0.078(3) Uani 0.488(2) 1 d D U P B 1
C28 C 1.1122(9) 0.7134(7) -0.0111(5) 0.052(2) Uani 0.488(2) 1 d D U P B 1
F61 F 1.1936(7) 0.7442(7) -0.0503(4) 0.063(2) Uani 0.488(2) 1 d D U P B 1
F62 F 1.1604(10) 0.6669(6) 0.0349(5) 0.077(2) Uani 0.488(2) 1 d D U P B 1
F63 F 1.0169(9) 0.6644(6) -0.0571(5) 0.072(2) Uani 0.488(2) 1 d D U P B 1
O8 O 0.8414(6) 0.6509(3) 0.0922(3) 0.0409(13) Uani 0.3587(11) 1 d D U P B 1
C29 C 0.8199(8) 0.5828(6) 0.1265(4) 0.0427(16) Uani 0.488(2) 1 d D U P B 1
C30 C 0.8297(10) 0.5042(6) 0.0823(6) 0.064(2) Uani 0.488(2) 1 d D U P B 1
F64 F 0.7714(11) 0.5027(7) 0.0183(4) 0.069(3) Uani 0.488(2) 1 d D U P B 1
F65 F 0.7831(12) 0.4317(6) 0.1071(7) 0.091(3) Uani 0.488(2) 1 d D U P B 1
F66 F 0.9477(9) 0.5044(7) 0.0886(7) 0.088(3) Uani 0.488(2) 1 d D U P B 1
C31 C 0.9161(10) 0.5955(7) 0.1921(5) 0.060(2) Uani 0.488(2) 1 d D U P B 1
F67 F 0.8915(11) 0.6497(6) 0.2398(5) 0.080(3) Uani 0.488(2) 1 d D U P B 1
F68 F 0.9215(12) 0.5216(6) 0.2200(6) 0.098(3) Uani 0.488(2) 1 d D U P B 1
F69 F 1.0244(8) 0.6313(7) 0.1846(6) 0.076(3) Uani 0.488(2) 1 d D U P B 1
C32 C 0.6971(9) 0.5688(7) 0.1407(6) 0.064(2) Uani 0.488(2) 1 d D U P B 1
F70 F 0.6778(9) 0.6491(6) 0.1582(6) 0.077(2) Uani 0.488(2) 1 d D U P B 1
F71 F 0.6137(9) 0.5372(7) 0.0813(6) 0.079(3) Uani 0.488(2) 1 d D U P B 1
F72 F 0.6808(12) 0.5211(8) 0.1902(6) 0.092(3) Uani 0.488(2) 1 d D U P B 1
Al2' Al 0.8621(13) 0.7593(10) 0.0869(8) 0.024(2) Uani 0.283(2) 1 d D U P B 2
O5' O 0.7513(12) 0.7968(10) 0.0365(7) 0.031(2) Uani 0.283(2) 1 d D U P B 2
C17' C 0.6549(11) 0.7879(7) -0.0164(7) 0.0390(19) Uani 0.283(2) 1 d D U P B 2
C18' C 0.6834(13) 0.8767(9) -0.0472(7) 0.053(2) Uani 0.283(2) 1 d D U P B 2
F37' F 0.615(2) 0.8762(16) -0.1074(8) 0.074(5) Uani 0.283(2) 1 d D U P B 2
F38' F 0.6696(18) 0.9386(9) -0.0037(8) 0.076(4) Uani 0.283(2) 1 d D U P B 2
F39' F 0.7981(13) 0.8942(12) -0.0495(10) 0.068(4) Uani 0.283(2) 1 d D U P B 2
C19' C 0.5470(11) 0.7806(10) 0.0121(7) 0.049(3) Uani 0.283(2) 1 d D U P B 2
F40' F 0.4457(12) 0.7511(12) -0.0336(7) 0.070(4) Uani 0.283(2) 1 d D U P B 2
F41' F 0.5470(13) 0.8534(11) 0.0478(8) 0.063(3) Uani 0.283(2) 1 d D U P B 2
F42' F 0.5494(15) 0.7213(12) 0.0604(8) 0.085(4) Uani 0.283(2) 1 d D U P B 2
C20' C 0.6498(12) 0.7182(8) -0.0698(6) 0.045(3) Uani 0.283(2) 1 d D U P B 2
F43' F 0.5575(15) 0.7081(15) -0.1244(8) 0.048(4) Uani 0.283(2) 1 d D U P B 2
F44' F 0.6487(16) 0.6421(8) -0.0450(8) 0.060(4) Uani 0.283(2) 1 d D U P B 2
F45' F 0.7485(12) 0.7398(13) -0.0968(7) 0.067(3) Uani 0.283(2) 1 d D U P B 2
O6' O 0.9168(16) 0.8275(10) 0.1604(7) 0.028(3) Uani 0.283(2) 1 d D U P B 2
C21' C 0.9216(13) 0.8889(9) 0.2055(7) 0.027(2) Uani 0.283(2) 1 d D U P B 2
C22' C 1.0449(14) 0.9078(11) 0.2569(8) 0.033(3) Uani 0.283(2) 1 d D U P B 2
F46' F 1.064(3) 0.8375(12) 0.2854(14) 0.030(4) Uani 0.283(2) 1 d D U P B 2
F47' F 1.0559(16) 0.9686(11) 0.3048(8) 0.044(4) Uani 0.283(2) 1 d D U P B 2
F48' F 1.1302(16) 0.9302(14) 0.2223(11) 0.050(5) Uani 0.283(2) 1 d D U P B 2
C23' C 0.8225(14) 0.8681(10) 0.2469(8) 0.032(3) Uani 0.283(2) 1 d D U P B 2
F49' F 0.7201(15) 0.8282(14) 0.2050(11) 0.036(4) Uani 0.283(2) 1 d D U P B 2
F50' F 0.8522(18) 0.8234(9) 0.2964(7) 0.039(4) Uani 0.283(2) 1 d D U P B 2
F51' F 0.8070(18) 0.9448(9) 0.2707(10) 0.046(4) Uani 0.283(2) 1 d D U P B 2
C24' C 0.9012(14) 0.9737(9) 0.1761(8) 0.032(3) Uani 0.283(2) 1 d D U P B 2
F52' F 0.7889(12) 0.9609(16) 0.1388(11) 0.028(4) Uani 0.283(2) 1 d D U P B 2
F53' F 0.9105(15) 1.0326(9) 0.2274(7) 0.033(3) Uani 0.283(2) 1 d D U P B 2
F54' F 0.9749(14) 1.0018(8) 0.1397(7) 0.038(3) Uani 0.283(2) 1 d D U P B 2
O7' O 0.9713(10) 0.7558(9) 0.0452(6) 0.028(2) Uani 0.283(2) 1 d D U P B 2
C25' C 1.0690(11) 0.7792(7) 0.0141(6) 0.040(2) Uani 0.283(2) 1 d D U P B 2
C26' C 1.1768(11) 0.8018(9) 0.0743(7) 0.048(3) Uani 0.283(2) 1 d D U P B 2
F55' F 1.1506(18) 0.7584(13) 0.1278(8) 0.057(4) Uani 0.283(2) 1 d D U P B 2
F56' F 1.2057(14) 0.8865(9) 0.0955(8) 0.059(4) Uani 0.283(2) 1 d D U P B 2
F57' F 1.2740(11) 0.7805(12) 0.0621(8) 0.057(3) Uani 0.283(2) 1 d D U P B 2
C27' C 1.0516(12) 0.8486(8) -0.0283(7) 0.048(2) Uani 0.283(2) 1 d D U P B 2
F58' F 0.9893(17) 0.8239(13) -0.0929(7) 0.065(5) Uani 0.283(2) 1 d D U P B 2
F59' F 0.9930(10) 0.9053(7) -0.0044(7) 0.046(3) Uani 0.283(2) 1 d D U P B 2
F60' F 1.1536(10) 0.9046(8) -0.0348(7) 0.047(2) Uani 0.283(2) 1 d D U P B 2
C28' C 1.0589(13) 0.6899(9) -0.0220(7) 0.053(3) Uani 0.283(2) 1 d D U P B 2
F61' F 1.1256(13) 0.6865(12) -0.0655(7) 0.058(3) Uani 0.283(2) 1 d D U P B 2
F62' F 1.0850(13) 0.6378(9) 0.0306(7) 0.043(3) Uani 0.283(2) 1 d D U P B 2
F63' F 0.9416(11) 0.6555(9) -0.0554(6) 0.049(3) Uani 0.283(2) 1 d D U P B 2
O8' O 0.8032(11) 0.6596(6) 0.1061(6) 0.031(2) Uani 0.283(2) 1 d D U P B 2
C29' C 0.8139(11) 0.5814(8) 0.1236(6) 0.048(2) Uani 0.283(2) 1 d D U P B 2
C30' C 0.7214(13) 0.5117(8) 0.0734(7) 0.059(2) Uani 0.283(2) 1 d D U P B 2
F64' F 0.6152(13) 0.5104(11) 0.0884(11) 0.076(4) Uani 0.283(2) 1 d D U P B 2
F65' F 0.746(2) 0.4337(8) 0.0769(10) 0.077(4) Uani 0.283(2) 1 d D U P B 2
F66' F 0.7194(16) 0.5293(11) 0.0084(6) 0.066(3) Uani 0.283(2) 1 d D U P B 2
C31' C 0.9363(12) 0.5652(9) 0.1239(7) 0.063(3) Uani 0.283(2) 1 d D U P B 2
F67' F 1.0223(12) 0.6345(9) 0.1519(7) 0.067(4) Uani 0.283(2) 1 d D U P B 2
F68' F 0.9580(15) 0.5007(9) 0.1634(9) 0.082(4) Uani 0.283(2) 1 d D U P B 2
F69' F 0.9408(13) 0.5440(8) 0.0578(6) 0.058(3) Uani 0.283(2) 1 d D U P B 2
C32' C 0.7905(12) 0.5759(9) 0.1950(6) 0.063(2) Uani 0.283(2) 1 d D U P B 2
F70' F 0.8912(15) 0.6150(10) 0.2417(8) 0.071(4) Uani 0.283(2) 1 d D U P B 2
F71' F 0.6966(11) 0.6119(9) 0.1995(7) 0.046(3) Uani 0.283(2) 1 d D U P B 2
F72' F 0.7560(16) 0.4924(8) 0.2060(8) 0.079(4) Uani 0.283(2) 1 d D U P B 2
O5A O 0.7384(5) 0.7869(5) 0.0428(3) 0.0308(13) Uani 0.3587(11) 1 d . U P B 5
C17A C 0.6564(14) 0.7941(9) -0.0133(8) 0.040(2) Uani 0.230(2) 1 d D U P B 5
C18A C 0.6334(14) 0.8903(10) -0.0182(8) 0.052(2) Uani 0.230(2) 1 d D U P B 5
F37A F 0.5582(16) 0.8915(12) -0.0777(8) 0.076(4) Uani 0.230(2) 1 d D U P B 5
F38A F 0.579(2) 0.9046(14) 0.0320(9) 0.044(4) Uani 0.230(2) 1 d D U P B 5
F39A F 0.7353(15) 0.9439(11) -0.0122(10) 0.065(4) Uani 0.230(2) 1 d D U P B 5
C19A C 0.5307(15) 0.7470(10) -0.0051(8) 0.052(2) Uani 0.230(2) 1 d D U P B 5
F40A F 0.4534(15) 0.7872(12) -0.0441(11) 0.033(4) Uani 0.230(2) 1 d D U P B 5
F41A F 0.5290(19) 0.7652(15) 0.0605(8) 0.053(4) Uani 0.230(2) 1 d D U P B 5
F42A F 0.5098(18) 0.6656(9) -0.0215(11) 0.073(5) Uani 0.230(2) 1 d D U P B 5
C20A C 0.6764(13) 0.7664(10) -0.0813(8) 0.048(2) Uani 0.230(2) 1 d D U P B 5
F43A F 0.5752(15) 0.7388(13) -0.1295(9) 0.057(4) Uani 0.230(2) 1 d D U P B 5
F44A F 0.7336(16) 0.7008(11) -0.0767(8) 0.050(4) Uani 0.230(2) 1 d D U P B 5
F45A F 0.7442(15) 0.8332(12) -0.1042(9) 0.063(4) Uani 0.230(2) 1 d D U P B 5
O7A O 0.9699(5) 0.7794(4) 0.0325(3) 0.0355(13) Uani 0.3587(11) 1 d . U P B 5
C25A C 1.0660(16) 0.7734(10) 0.0201(8) 0.041(2) Uani 0.230(2) 1 d D U P B 5
C26A C 1.1660(15) 0.7752(10) 0.0851(8) 0.052(3) Uani 0.230(2) 1 d D U P B 5
F55A F 1.1220(15) 0.7234(12) 0.1286(8) 0.052(4) Uani 0.230(2) 1 d D U P B 5
F56A F 1.2043(18) 0.8560(10) 0.1141(9) 0.074(4) Uani 0.230(2) 1 d D U P B 5
F57A F 1.2544(14) 0.7434(13) 0.0690(10) 0.059(4) Uani 0.230(2) 1 d D U P B 5
C27A C 1.1082(17) 0.8448(10) -0.0209(9) 0.053(3) Uani 0.230(2) 1 d D U P B 5
F58A F 1.0438(19) 0.8324(16) -0.0849(9) 0.060(4) Uani 0.230(2) 1 d D U P B 5
F59A F 1.0938(18) 0.9186(11) 0.0081(11) 0.070(4) Uani 0.230(2) 1 d D U P B 5
F60A F 1.2224(16) 0.8574(18) -0.0227(12) 0.087(5) Uani 0.230(2) 1 d D U P B 5
C28A C 1.0547(16) 0.6860(10) -0.0223(8) 0.052(3) Uani 0.230(2) 1 d D U P B 5
F61A F 1.1563(17) 0.6939(16) -0.0461(11) 0.064(4) Uani 0.230(2) 1 d D U P B 5
F62A F 1.0488(19) 0.6229(11) 0.0192(10) 0.055(4) Uani 0.230(2) 1 d D U P B 5
F63A F 0.9597(16) 0.6741(14) -0.0744(8) 0.061(4) Uani 0.230(2) 1 d D U P B 5
O8A O 0.8414(6) 0.6509(3) 0.0922(3) 0.0409(13) Uani 0.3587(11) 1 d D U P B 5
C29A C 0.7984(11) 0.5795(10) 0.1214(7) 0.049(2) Uani 0.230(2) 1 d D U P B 5
C30A C 0.7528(14) 0.5043(8) 0.0635(8) 0.059(3) Uani 0.230(2) 1 d D U P B 5
F64A F 0.6484(15) 0.5132(12) 0.0241(10) 0.081(4) Uani 0.230(2) 1 d D U P B 5
F65A F 0.730(2) 0.4293(10) 0.0903(12) 0.072(5) Uani 0.230(2) 1 d D U P B 5
F66A F 0.8340(18) 0.5069(13) 0.0263(10) 0.065(4) Uani 0.230(2) 1 d D U P B 5
C31A C 0.8984(13) 0.5578(9) 0.1742(7) 0.060(2) Uani 0.230(2) 1 d D U P B 5
F67A F 0.9578(19) 0.6286(10) 0.2172(9) 0.081(4) Uani 0.230(2) 1 d D U P B 5
F68A F 0.8527(18) 0.4980(11) 0.2132(9) 0.067(4) Uani 0.230(2) 1 d D U P B 5
F69A F 0.9743(15) 0.5279(13) 0.1431(10) 0.071(4) Uani 0.230(2) 1 d D U P B 5
C32A C 0.6960(12) 0.5862(10) 0.1532(8) 0.059(3) Uani 0.230(2) 1 d D U P B 5
F70A F 0.733(2) 0.6262(13) 0.2167(8) 0.073(4) Uani 0.230(2) 1 d D U P B 5
F71A F 0.6206(13) 0.6275(10) 0.1147(9) 0.058(3) Uani 0.230(2) 1 d D U P B 5
F72A F 0.6290(16) 0.5055(9) 0.1562(11) 0.070(4) Uani 0.230(2) 1 d D U P B 5
C33 C 0.4189(4) 0.8363(3) 0.2422(2) 0.0231(8) Uani 1 1 d . . . . .
C34 C 0.3800(5) 0.6728(3) 0.2277(3) 0.0305(10) Uani 1 1 d . . . . .
C35 C 0.3160(4) 0.6917(3) 0.2736(2) 0.0253(9) Uani 1 1 d . . . . .
C36 C 0.4630(4) 0.9244(3) 0.2387(2) 0.0221(8) Uani 1 1 d . . . . .
C37 C 0.5436(5) 1.1717(3) 0.2914(2) 0.0313(10) Uani 1 1 d . . . . .
H37 H 0.507518 1.185508 0.327066 0.038 Uiso 1 1 calc R U . . .
C38 C 0.6155(4) 1.2356(3) 0.2656(2) 0.0273(9) Uani 1 1 d . . . . .
C39 C 0.6680(4) 1.2137(3) 0.2103(2) 0.0258(9) Uani 1 1 d . . . . .
C40 C 0.6517(4) 1.1295(3) 0.1853(2) 0.0257(9) Uani 1 1 d . . . . .
H40 H 0.689029 1.115062 0.150439 0.031 Uiso 1 1 calc R U . . .
C41 C 0.5801(4) 1.0660(3) 0.2116(2) 0.0197(8) Uani 1 1 d . . . . .
C42 C 0.5252(4) 1.0870(3) 0.2642(2) 0.0232(8) Uani 1 1 d . . . . .
C44 C 0.1698(5) 0.6716(3) 0.3632(3) 0.0359(11) Uani 1 1 d . . . . .
H44A H 0.122778 0.632029 0.387648 0.054 Uiso 1 1 calc R U . . .
H44B H 0.231079 0.713248 0.396334 0.054 Uiso 1 1 calc R U . . .
H44C H 0.117627 0.701611 0.333772 0.054 Uiso 1 1 calc R U . . .
N1 N 0.6372(5) 1.3178(3) 0.2909(3) 0.0439(11) Uani 1 1 d . . . . .
H1A H 0.605797 1.331787 0.324478 0.053 Uiso 1 1 d R U . . .
H1B H 0.702960 1.353532 0.286097 0.053 Uiso 1 1 d R U . . .
N2 N 0.7349(4) 1.2775(3) 0.1854(2) 0.0362(9) Uani 1 1 d . . . . .
H2A H 0.768689 1.265811 0.152238 0.043 Uiso 1 1 d R U . . .
H2B H 0.734463 1.330808 0.197119 0.043 Uiso 1 1 d R U . . .
S1 S 0.32407(10) 0.79909(7) 0.29219(6) 0.0249(3) Uani 1 1 d . . . . .
S2 S 0.45875(11) 0.75879(7) 0.19801(6) 0.0306(3) Uani 1 1 d . . . . .
S3 S 0.54804(10) 0.95962(7) 0.18360(5) 0.0247(3) Uani 1 1 d . . . . .
S4 S 0.43983(11) 1.00178(8) 0.29182(6) 0.0295(3) Uani 1 1 d . . . . .
S5 S 0.3987(4) 0.5710(2) 0.2029(2) 0.0406(8) Uani 0.787(12) 1 d D U P C 9
C43 C 0.2528(9) 0.5266(6) 0.1469(5) 0.062(3) Uani 0.787(12) 1 d D U P C 9
H43A H 0.249406 0.468223 0.128556 0.093 Uiso 0.787(12) 1 calc R U P C 9
H43B H 0.191541 0.525672 0.172891 0.093 Uiso 0.787(12) 1 calc R U P C 9
H43C H 0.238951 0.561973 0.109106 0.093 Uiso 0.787(12) 1 calc R U P C 9
S5' S 0.3521(19) 0.5700(9) 0.1921(9) 0.053(3) Uani 0.213(12) 1 d D U P C 10
C43' C 0.404(3) 0.5830(19) 0.1151(14) 0.053(6) Uani 0.213(12) 1 d D U P C 10
H43D H 0.392156 0.526817 0.089915 0.079 Uiso 0.213(12) 1 calc R U P C 10
H43E H 0.359378 0.618399 0.086628 0.079 Uiso 0.213(12) 1 calc R U P C 10
H43F H 0.488727 0.610723 0.126678 0.079 Uiso 0.213(12) 1 calc R U P C 10
S6 S 0.23893(12) 0.61292(8) 0.31186(6) 0.0326(3) 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 0.0033 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'
S S 0.1246 0.1234 '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
O2A C5A C7A 112.5(10) . . ?
O2A C5A C8A 111.5(10) . . ?
C7A C5A C8A 109.9(9) . . ?
O2A C5A C6A 103.2(10) . . ?
C7A C5A C6A 109.5(9) . . ?
C8A C5A C6A 110.0(9) . . ?
F11A C6A F10A 108.1(12) . . ?
F11A C6A F12A 107.3(13) . . ?
F10A C6A F12A 107.5(13) . . ?
F11A C6A C5A 112.2(10) . . ?
F10A C6A C5A 111.3(11) . . ?
F12A C6A C5A 110.2(12) . . ?
F13A C7A F15A 109.8(13) . . ?
F13A C7A F14A 109.1(12) . . ?
F15A C7A F14A 107.7(13) . . ?
F13A C7A C5A 110.1(11) . . ?
F15A C7A C5A 109.1(12) . . ?
F14A C7A C5A 111.0(11) . . ?
F16A C8A F17A 108.0(13) . . ?
F16A C8A F18A 106.4(12) . . ?
F17A C8A F18A 107.2(13) . . ?
F16A C8A C5A 111.7(12) . . ?
F17A C8A C5A 112.0(12) . . ?
F18A C8A C5A 111.3(11) . . ?
O4A C13A C14A 109.1(11) . . ?
O4A C13A C15A 110.5(11) . . ?
C14A C13A C15A 109.5(10) . . ?
O4A C13A C16A 108.8(11) . . ?
C14A C13A C16A 109.9(10) . . ?
C15A C13A C16A 109.0(10) . . ?
F29A C14A F28A 108.4(13) . . ?
F29A C14A F30A 106.4(11) . . ?
F28A C14A F30A 107.1(13) . . ?
F29A C14A C13A 110.7(11) . . ?
F28A C14A C13A 112.7(12) . . ?
F30A C14A C13A 111.2(10) . . ?
F32A C15A F33A 107.6(12) . . ?
F32A C15A F31A 106.8(13) . . ?
F33A C15A F31A 106.0(13) . . ?
F32A C15A C13A 112.6(11) . . ?
F33A C15A C13A 111.9(10) . . ?
F31A C15A C13A 111.6(12) . . ?
F36A C16A F34A 107.7(13) . . ?
F36A C16A F35A 106.9(12) . . ?
F34A C16A F35A 106.5(13) . . ?
F36A C16A C13A 112.6(11) . . ?
F34A C16A C13A 112.6(12) . . ?
F35A C16A C13A 110.2(10) . . ?
O3 Al1 O2 108.9(4) . . ?
O3 Al1 O1 112.5(3) . . ?
O2 Al1 O1 106.6(3) . . ?
O3 Al1 O4 107.1(4) . . ?
O2 Al1 O4 113.0(4) . . ?
O1 Al1 O4 108.9(3) . . ?
C1 O1 Al1 147.5(5) . . ?
O1 C1 C3 113.0(5) . . ?
O1 C1 C4 108.4(5) . . ?
C3 C1 C4 109.5(5) . . ?
O1 C1 C2 108.1(5) . . ?
C3 C1 C2 108.9(5) . . ?
C4 C1 C2 108.9(5) . . ?
F1 C2 F3 108.3(7) . . ?
F1 C2 F2 109.5(7) . . ?
F3 C2 F2 106.4(6) . . ?
F1 C2 C1 111.2(6) . . ?
F3 C2 C1 110.1(6) . . ?
F2 C2 C1 111.2(6) . . ?
F6 C3 F4 107.5(7) . . ?
F6 C3 F5 108.2(6) . . ?
F4 C3 F5 106.6(7) . . ?
F6 C3 C1 111.0(6) . . ?
F4 C3 C1 111.0(6) . . ?
F5 C3 C1 112.2(6) . . ?
F8 C4 F7 108.7(6) . . ?
F8 C4 F9 107.2(6) . . ?
F7 C4 F9 107.1(6) . . ?
F8 C4 C1 110.6(5) . . ?
F7 C4 C1 110.5(5) . . ?
F9 C4 C1 112.6(5) . . ?
C5 O2 Al1 149.5(5) . . ?
O2 C5 C7 110.4(6) . . ?
O2 C5 C8 106.0(6) . . ?
C7 C5 C8 112.9(6) . . ?
O2 C5 C6 109.1(6) . . ?
C7 C5 C6 108.7(6) . . ?
C8 C5 C6 109.6(6) . . ?
F12 C6 F11 107.8(7) . . ?
F12 C6 F10 109.1(9) . . ?
F11 C6 F10 108.8(8) . . ?
F12 C6 C5 110.4(7) . . ?
F11 C6 C5 110.5(7) . . ?
F10 C6 C5 110.1(7) . . ?
F14 C7 F15 107.6(8) . . ?
F14 C7 F13 108.1(8) . . ?
F15 C7 F13 106.4(9) . . ?
F14 C7 C5 113.3(7) . . ?
F15 C7 C5 111.0(7) . . ?
F13 C7 C5 110.2(7) . . ?
F17 C8 F16 109.2(9) . . ?
F17 C8 F18 106.1(8) . . ?
F16 C8 F18 108.0(9) . . ?
F17 C8 C5 110.5(7) . . ?
F16 C8 C5 110.9(7) . . ?
F18 C8 C5 112.0(7) . . ?
C9 O3 Al1 145.8(5) . . ?
O3 C9 C10 109.5(5) . . ?
O3 C9 C12 112.9(5) . . ?
C10 C9 C12 110.1(5) . . ?
O3 C9 C11 106.1(5) . . ?
C10 C9 C11 109.4(5) . . ?
C12 C9 C11 108.7(5) . . ?
F19 C10 F20 107.4(7) . . ?
F19 C10 F21 107.8(7) . . ?
F20 C10 F21 106.9(6) . . ?
F19 C10 C9 111.4(7) . . ?
F20 C10 C9 110.3(5) . . ?
F21 C10 C9 112.8(6) . . ?
F22 C11 F24 108.3(6) . . ?
F22 C11 F23 107.3(7) . . ?
F24 C11 F23 107.9(6) . . ?
F22 C11 C9 110.6(6) . . ?
F24 C11 C9 112.1(6) . . ?
F23 C11 C9 110.4(6) . . ?
F25 C12 F27 108.3(6) . . ?
F25 C12 F26 106.4(6) . . ?
F27 C12 F26 106.8(6) . . ?
F25 C12 C9 111.6(6) . . ?
F27 C12 C9 112.5(6) . . ?
F26 C12 C9 111.0(5) . . ?
C13 O4 Al1 149.7(5) . . ?
O4 C13 C14 112.4(6) . . ?
O4 C13 C16 110.4(6) . . ?
C14 C13 C16 109.0(6) . . ?
O4 C13 C15 107.6(6) . . ?
C14 C13 C15 109.7(6) . . ?
C16 C13 C15 107.8(6) . . ?
F29 C14 F30 106.8(6) . . ?
F29 C14 F28 108.7(7) . . ?
F30 C14 F28 105.5(7) . . ?
F29 C14 C13 111.4(6) . . ?
F30 C14 C13 110.8(6) . . ?
F28 C14 C13 113.3(7) . . ?
F32 C15 F31 107.9(8) . . ?
F32 C15 F33 108.2(7) . . ?
F31 C15 F33 107.0(8) . . ?
F32 C15 C13 110.7(6) . . ?
F31 C15 C13 112.9(7) . . ?
F33 C15 C13 109.9(6) . . ?
F35 C16 F34 107.8(8) . . ?
F35 C16 F36 107.4(7) . . ?
F34 C16 F36 107.3(8) . . ?
F35 C16 C13 110.2(6) . . ?
F34 C16 C13 112.7(7) . . ?
F36 C16 C13 111.1(6) . . ?
O1' Al1' O3' 107.6(9) . . ?
O1' Al1' O4' 113.1(9) . . ?
O3' Al1' O4' 108.6(9) . . ?
O1' Al1' O2' 108.3(9) . . ?
O3' Al1' O2' 112.1(9) . . ?
O4' Al1' O2' 107.1(9) . . ?
C1' O1' Al1' 150.6(11) . . ?
O1' C1' C4' 108.3(10) . . ?
O1' C1' C3' 108.9(10) . . ?
C4' C1' C3' 110.4(10) . . ?
O1' C1' C2' 106.2(10) . . ?
C4' C1' C2' 111.8(10) . . ?
C3' C1' C2' 111.1(10) . . ?
F2' C2' F1' 107.9(13) . . ?
F2' C2' F3' 107.0(13) . . ?
F1' C2' F3' 106.4(13) . . ?
F2' C2' C1' 113.9(12) . . ?
F1' C2' C1' 111.1(12) . . ?
F3' C2' C1' 110.2(12) . . ?
F6' C3' F5' 107.8(12) . . ?
F6' C3' F4' 106.8(13) . . ?
F5' C3' F4' 106.7(13) . . ?
F6' C3' C1' 112.2(11) . . ?
F5' C3' C1' 112.0(12) . . ?
F4' C3' C1' 111.0(13) . . ?
F7' C4' F9' 107.6(12) . . ?
F7' C4' F8' 106.5(12) . . ?
F9' C4' F8' 106.4(12) . . ?
F7' C4' C1' 112.6(11) . . ?
F9' C4' C1' 112.4(11) . . ?
F8' C4' C1' 110.9(11) . . ?
C5' O2' Al1' 153.5(12) . . ?
O2' C5' C6' 117.0(10) . . ?
O2' C5' C8' 109.6(9) . . ?
C6' C5' C8' 109.6(9) . . ?
O2' C5' C7' 106.0(9) . . ?
C6' C5' C7' 109.1(9) . . ?
C8' C5' C7' 104.8(8) . . ?
F12' C6' F10' 106.2(11) . . ?
F12' C6' F11' 104.6(11) . . ?
F10' C6' F11' 105.8(11) . . ?
F12' C6' C5' 113.8(10) . . ?
F10' C6' C5' 113.6(10) . . ?
F11' C6' C5' 112.0(10) . . ?
F13' C7' F14' 112.4(12) . . ?
F13' C7' F15' 111.0(12) . . ?
F14' C7' F15' 109.8(12) . . ?
F13' C7' C5' 108.6(11) . . ?
F14' C7' C5' 109.4(10) . . ?
F15' C7' C5' 105.4(10) . . ?
F17' C8' F16' 110.3(12) . . ?
F17' C8' F18' 108.0(11) . . ?
F16' C8' F18' 107.8(11) . . ?
F17' C8' C5' 111.4(10) . . ?
F16' C8' C5' 110.5(10) . . ?
F18' C8' C5' 108.8(10) . . ?
C9' O3' Al1' 152.7(10) . . ?
O3' C9' C12' 111.7(10) . . ?
O3' C9' C11' 109.8(9) . . ?
C12' C9' C11' 109.4(9) . . ?
O3' C9' C10' 107.7(9) . . ?
C12' C9' C10' 109.3(9) . . ?
C11' C9' C10' 108.9(9) . . ?
F19' C10' F21' 111.3(13) . . ?
F19' C10' F20' 107.4(12) . . ?
F21' C10' F20' 107.6(11) . . ?
F19' C10' C9' 110.4(12) . . ?
F21' C10' C9' 110.7(10) . . ?
F20' C10' C9' 109.3(10) . . ?
F23' C11' F24' 108.3(12) . . ?
F23' C11' F22' 106.1(11) . . ?
F24' C11' F22' 107.5(11) . . ?
F23' C11' C9' 111.9(10) . . ?
F24' C11' C9' 112.2(10) . . ?
F22' C11' C9' 110.5(11) . . ?
F27' C12' F25' 105.8(11) . . ?
F27' C12' F26' 107.0(11) . . ?
F25' C12' F26' 107.2(12) . . ?
F27' C12' C9' 111.9(11) . . ?
F25' C12' C9' 111.5(11) . . ?
F26' C12' C9' 113.0(10) . . ?
C13' O4' Al1' 151.9(10) . . ?
O4' C13' C16' 110.5(9) . . ?
O4' C13' C15' 110.9(9) . . ?
C16' C13' C15' 109.2(8) . . ?
O4' C13' C14' 107.1(8) . . ?
C16' C13' C14' 109.2(8) . . ?
C15' C13' C14' 109.8(8) . . ?
F28' C14' F30' 108.6(10) . . ?
F28' C14' F29' 108.9(10) . . ?
F30' C14' F29' 107.0(11) . . ?
F28' C14' C13' 112.7(10) . . ?
F30' C14' C13' 110.7(9) . . ?
F29' C14' C13' 108.8(9) . . ?
F32' C15' F33' 106.7(11) . . ?
F32' C15' F31' 106.7(11) . . ?
F33' C15' F31' 105.9(11) . . ?
F32' C15' C13' 112.6(10) . . ?
F33' C15' C13' 112.0(9) . . ?
F31' C15' C13' 112.6(10) . . ?
F35' C16' F34' 108.5(10) . . ?
F35' C16' F36' 106.0(10) . . ?
F34' C16' F36' 105.8(10) . . ?
F35' C16' C13' 112.1(9) . . ?
F34' C16' C13' 112.7(10) . . ?
F36' C16' C13' 111.4(9) . . ?
O7 Al2 O8 108.1(4) . . ?
O7 Al2 O6 108.5(4) . . ?
O8 Al2 O6 109.8(4) . . ?
O7 Al2 O5 109.5(4) . . ?
O8 Al2 O5 110.9(4) . . ?
O6 Al2 O5 110.0(4) . . ?
C17 O5 Al2 149.0(6) . . ?
O5 C17 C19 109.1(7) . . ?
O5 C17 C20 110.1(7) . . ?
C19 C17 C20 112.1(7) . . ?
O5 C17 C18 109.2(7) . . ?
C19 C17 C18 107.0(7) . . ?
C20 C17 C18 109.2(7) . . ?
F37 C18 F38 107.0(9) . . ?
F37 C18 F39 107.5(10) . . ?
F38 C18 F39 108.3(9) . . ?
F37 C18 C17 112.0(9) . . ?
F38 C18 C17 111.9(8) . . ?
F39 C18 C17 109.9(7) . . ?
F42 C19 F40 109.9(8) . . ?
F42 C19 F41 104.9(8) . . ?
F40 C19 F41 105.1(8) . . ?
F42 C19 C17 111.8(7) . . ?
F40 C19 C17 114.4(8) . . ?
F41 C19 C17 110.1(8) . . ?
F44 C20 F43 110.6(9) . . ?
F44 C20 F45 107.9(9) . . ?
F43 C20 F45 106.3(9) . . ?
F44 C20 C17 109.9(8) . . ?
F43 C20 C17 113.8(9) . . ?
F45 C20 C17 108.1(7) . . ?
C21 O6 Al2 147.2(6) . . ?
O6 C21 C24 110.3(5) . . ?
O6 C21 C22 108.1(5) . . ?
C24 C21 C22 111.0(5) . . ?
O6 C21 C23 107.6(5) . . ?
C24 C21 C23 111.6(5) . . ?
C22 C21 C23 108.0(5) . . ?
F47 C22 F46 109.1(7) . . ?
F47 C22 F48 106.7(7) . . ?
F46 C22 F48 105.8(7) . . ?
F47 C22 C21 113.2(6) . . ?
F46 C22 C21 110.7(6) . . ?
F48 C22 C21 111.0(6) . . ?
F50 C23 F51 107.3(6) . . ?
F50 C23 F49 107.2(6) . . ?
F51 C23 F49 107.0(6) . . ?
F50 C23 C21 110.9(6) . . ?
F51 C23 C21 114.3(6) . . ?
F49 C23 C21 109.8(6) . . ?
F53 C24 F54 106.2(7) . . ?
F53 C24 F52 108.0(7) . . ?
F54 C24 F52 105.3(7) . . ?
F53 C24 C21 114.2(7) . . ?
F54 C24 C21 110.3(6) . . ?
F52 C24 C21 112.3(7) . . ?
C25 O7 Al2 154.3(6) . . ?
O7 C25 C28 119.0(7) . . ?
O7 C25 C26 112.2(7) . . ?
C28 C25 C26 109.7(7) . . ?
O7 C25 C27 106.8(7) . . ?
C28 C25 C27 100.3(7) . . ?
C26 C25 C27 107.5(7) . . ?
F56 C26 F57 108.6(9) . . ?
F56 C26 F55 106.2(9) . . ?
F57 C26 F55 105.9(9) . . ?
F56 C26 C25 113.2(8) . . ?
F57 C26 C25 112.9(8) . . ?
F55 C26 C25 109.6(8) . . ?
F59 C27 F58 114.2(10) . . ?
F59 C27 F60 111.2(10) . . ?
F58 C27 F60 107.1(9) . . ?
F59 C27 C25 108.2(8) . . ?
F58 C27 C25 108.8(9) . . ?
F60 C27 C25 106.9(8) . . ?
F62 C28 F63 111.1(10) . . ?
F62 C28 F61 109.2(9) . . ?
F63 C28 F61 104.5(8) . . ?
F62 C28 C25 113.3(8) . . ?
F63 C28 C25 110.3(8) . . ?
F61 C28 C25 108.0(8) . . ?
C29 O8 Al2 154.9(6) . . ?
O8 C29 C32 111.1(7) . . ?
O8 C29 C31 108.5(7) . . ?
C32 C29 C31 111.6(7) . . ?
O8 C29 C30 107.8(7) . . ?
C32 C29 C30 109.8(7) . . ?
C31 C29 C30 108.0(7) . . ?
F64 C30 F65 108.4(9) . . ?
F64 C30 F66 113.0(10) . . ?
F65 C30 F66 105.7(9) . . ?
F64 C30 C29 110.9(8) . . ?
F65 C30 C29 109.9(9) . . ?
F66 C30 C29 108.9(8) . . ?
F69 C31 F68 108.1(9) . . ?
F69 C31 F67 106.2(10) . . ?
F68 C31 F67 106.9(9) . . ?
F69 C31 C29 113.7(8) . . ?
F68 C31 C29 112.1(9) . . ?
F67 C31 C29 109.5(8) . . ?
F72 C32 F71 111.1(10) . . ?
F72 C32 F70 108.1(10) . . ?
F71 C32 F70 105.3(9) . . ?
F72 C32 C29 115.2(10) . . ?
F71 C32 C29 109.2(9) . . ?
F70 C32 C29 107.4(8) . . ?
O7' Al2' O8' 110.5(10) . . ?
O7' Al2' O5' 109.8(9) . . ?
O8' Al2' O5' 108.7(9) . . ?
O7' Al2' O6' 110.2(9) . . ?
O8' Al2' O6' 109.7(9) . . ?
O5' Al2' O6' 107.9(9) . . ?
C17' O5' Al2' 152.8(13) . . ?
O5' C17' C19' 108.4(10) . . ?
O5' C17' C20' 111.8(10) . . ?
C19' C17' C20' 115.7(9) . . ?
O5' C17' C18' 101.3(9) . . ?
C19' C17' C18' 110.5(9) . . ?
C20' C17' C18' 108.2(9) . . ?
F37' C18' F39' 111.0(12) . . ?
F37' C18' F38' 109.8(13) . . ?
F39' C18' F38' 106.8(12) . . ?
F37' C18' C17' 112.2(12) . . ?
F39' C18' C17' 108.2(10) . . ?
F38' C18' C17' 108.6(10) . . ?
F40' C19' F41' 111.9(11) . . ?
F40' C19' F42' 104.9(11) . . ?
F41' C19' F42' 103.9(11) . . ?
F40' C19' C17' 114.1(11) . . ?
F41' C19' C17' 112.1(10) . . ?
F42' C19' C17' 109.1(11) . . ?
F44' C20' F43' 108.2(11) . . ?
F44' C20' F45' 108.4(11) . . ?
F43' C20' F45' 104.1(11) . . ?
F44' C20' C17' 112.9(10) . . ?
F43' C20' C17' 114.3(11) . . ?
F45' C20' C17' 108.5(10) . . ?
C21' O6' Al2' 157.7(14) . . ?
O6' C21' C24' 115.0(11) . . ?
O6' C21' C22' 108.9(10) . . ?
C24' C21' C22' 108.6(9) . . ?
O6' C21' C23' 113.2(11) . . ?
C24' C21' C23' 102.5(9) . . ?
C22' C21' C23' 108.3(9) . . ?
F47' C22' F46' 109.3(13) . . ?
F47' C22' F48' 109.3(12) . . ?
F46' C22' F48' 106.3(13) . . ?
F47' C22' C21' 112.5(11) . . ?
F46' C22' C21' 110.6(12) . . ?
F48' C22' C21' 108.7(11) . . ?
F50' C23' F49' 110.9(12) . . ?
F50' C23' F51' 111.1(12) . . ?
F49' C23' F51' 106.9(12) . . ?
F50' C23' C21' 111.6(11) . . ?
F49' C23' C21' 109.8(12) . . ?
F51' C23' C21' 106.3(10) . . ?
F54' C24' F53' 109.8(11) . . ?
F54' C24' F52' 110.2(12) . . ?
F53' C24' F52' 105.7(12) . . ?
F54' C24' C21' 112.2(11) . . ?
F53' C24' C21' 109.5(10) . . ?
F52' C24' C21' 109.2(11) . . ?
C25' O7' Al2' 163.2(12) . . ?
O7' C25' C27' 109.8(9) . . ?
O7' C25' C26' 103.9(9) . . ?
C27' C25' C26' 114.9(9) . . ?
O7' C25' C28' 96.9(8) . . ?
C27' C25' C28' 118.3(9) . . ?
C26' C25' C28' 110.5(9) . . ?
F57' C26' F56' 107.5(11) . . ?
F57' C26' F55' 106.2(12) . . ?
F56' C26' F55' 107.9(12) . . ?
F57' C26' C25' 114.5(11) . . ?
F56' C26' C25' 111.6(10) . . ?
F55' C26' C25' 108.8(11) . . ?
F58' C27' F60' 104.4(11) . . ?
F58' C27' F59' 103.8(11) . . ?
F60' C27' F59' 100.3(10) . . ?
F58' C27' C25' 115.2(12) . . ?
F60' C27' C25' 116.2(10) . . ?
F59' C27' C25' 115.0(10) . . ?
F61' C28' F63' 108.6(11) . . ?
F61' C28' F62' 111.0(11) . . ?
F63' C28' F62' 105.5(11) . . ?
F61' C28' C25' 116.1(11) . . ?
F63' C28' C25' 109.3(10) . . ?
F62' C28' C25' 105.8(9) . . ?
C29' O8' Al2' 151.4(11) . . ?
O8' C29' C32' 106.7(9) . . ?
O8' C29' C30' 110.5(9) . . ?
C32' C29' C30' 109.2(9) . . ?
O8' C29' C31' 112.8(9) . . ?
C32' C29' C31' 109.8(9) . . ?
C30' C29' C31' 107.8(9) . . ?
F65' C30' F66' 105.4(11) . . ?
F65' C30' F64' 110.1(12) . . ?
F66' C30' F64' 111.2(12) . . ?
F65' C30' C29' 113.2(11) . . ?
F66' C30' C29' 110.0(10) . . ?
F64' C30' C29' 107.0(10) . . ?
F67' C31' F68' 106.0(11) . . ?
F67' C31' F69' 110.3(12) . . ?
F68' C31' F69' 110.4(11) . . ?
F67' C31' C29' 111.0(11) . . ?
F68' C31' C29' 110.6(11) . . ?
F69' C31' C29' 108.5(10) . . ?
F70' C32' F71' 112.2(12) . . ?
F70' C32' F72' 110.6(11) . . ?
F71' C32' F72' 105.6(11) . . ?
F70' C32' C29' 108.7(11) . . ?
F71' C32' C29' 109.8(10) . . ?
F72' C32' C29' 109.9(10) . . ?
O5A C17A C20A 117.2(11) . . ?
O5A C17A C19A 108.6(10) . . ?
C20A C17A C19A 110.9(10) . . ?
O5A C17A C18A 113.6(11) . . ?
C20A C17A C18A 106.3(9) . . ?
C19A C17A C18A 98.7(9) . . ?
F39A C18A F38A 113.2(13) . . ?
F39A C18A F37A 112.2(13) . . ?
F38A C18A F37A 107.8(13) . . ?
F39A C18A C17A 108.7(12) . . ?
F38A C18A C17A 106.3(11) . . ?
F37A C18A C17A 108.4(11) . . ?
F42A C19A F41A 111.7(13) . . ?
F42A C19A F40A 114.4(13) . . ?
F41A C19A F40A 107.3(12) . . ?
F42A C19A C17A 112.0(12) . . ?
F41A C19A C17A 106.3(12) . . ?
F40A C19A C17A 104.6(10) . . ?
F44A C20A F43A 106.4(12) . . ?
F44A C20A F45A 108.4(12) . . ?
F43A C20A F45A 107.5(12) . . ?
F44A C20A C17A 111.3(11) . . ?
F43A C20A C17A 113.3(12) . . ?
F45A C20A C17A 109.8(11) . . ?
O7A C25A C27A 110.1(13) . . ?
O7A C25A C26A 113.9(12) . . ?
C27A C25A C26A 108.6(11) . . ?
O7A C25A C28A 111.3(12) . . ?
C27A C25A C28A 108.2(11) . . ?
C26A C25A C28A 104.6(9) . . ?
F56A C26A F57A 112.0(13) . . ?
F56A C26A F55A 110.7(12) . . ?
F57A C26A F55A 106.1(12) . . ?
F56A C26A C25A 108.1(11) . . ?
F57A C26A C25A 110.6(11) . . ?
F55A C26A C25A 109.3(12) . . ?
F60A C27A F58A 108.1(14) . . ?
F60A C27A F59A 106.6(13) . . ?
F58A C27A F59A 107.5(14) . . ?
F60A C27A C25A 114.9(18) . . ?
F58A C27A C25A 111.3(14) . . ?
F59A C27A C25A 108.2(14) . . ?
F63A C28A F62A 113.0(13) . . ?
F63A C28A F61A 110.4(13) . . ?
F62A C28A F61A 109.4(13) . . ?
F63A C28A C25A 108.3(12) . . ?
F62A C28A C25A 109.3(12) . . ?
F61A C28A C25A 106.2(11) . . ?
O8A C29A C32A 114.3(10) . . ?
O8A C29A C31A 109.9(10) . . ?
C32A C29A C31A 110.0(10) . . ?
O8A C29A C30A 107.0(9) . . ?
C32A C29A C30A 107.3(10) . . ?
C31A C29A C30A 107.9(10) . . ?
F66A C30A F65A 112.0(13) . . ?
F66A C30A F64A 110.5(13) . . ?
F65A C30A F64A 106.7(12) . . ?
F66A C30A C29A 108.6(11) . . ?
F65A C30A C29A 110.2(12) . . ?
F64A C30A C29A 108.8(11) . . ?
F69A C31A F67A 109.6(13) . . ?
F69A C31A F68A 109.8(12) . . ?
F67A C31A F68A 107.1(12) . . ?
F69A C31A C29A 110.5(11) . . ?
F67A C31A C29A 109.7(11) . . ?
F68A C31A C29A 110.1(11) . . ?
F70A C32A F71A 109.0(12) . . ?
F70A C32A F72A 108.2(12) . . ?
F71A C32A F72A 105.8(11) . . ?
F70A C32A C29A 112.0(12) . . ?
F71A C32A C29A 111.4(11) . . ?
F72A C32A C29A 110.2(11) . . ?
C36 C33 S2 122.6(3) . . ?
C36 C33 S1 123.1(3) . . ?
S2 C33 S1 114.3(3) . . ?
C35 C34 S5' 118.4(7) . . ?
C35 C34 S2 115.8(4) . . ?
S5' C34 S2 124.4(6) . . ?
C35 C34 S5 126.4(4) . . ?
S2 C34 S5 117.6(3) . . ?
C34 C35 S6 121.5(4) . . ?
C34 C35 S1 115.3(3) . . ?
S6 C35 S1 123.1(3) . . ?
C33 C36 S3 122.0(3) . . ?
C33 C36 S4 122.4(3) . . ?
S3 C36 S4 115.5(3) . . ?
C38 C37 C42 119.0(4) . . ?
C38 C37 H37 120.5 . . ?
C42 C37 H37 120.5 . . ?
N1 C38 C37 121.1(5) . . ?
N1 C38 C39 119.1(5) . . ?
C37 C38 C39 119.8(4) . . ?
N2 C39 C40 121.4(4) . . ?
N2 C39 C38 118.2(4) . . ?
C40 C39 C38 120.4(4) . . ?
C39 C40 C41 119.4(4) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 120.6(4) . . ?
C40 C41 S3 124.5(3) . . ?
C42 C41 S3 114.8(3) . . ?
C37 C42 C41 120.6(4) . . ?
C37 C42 S4 123.9(3) . . ?
C41 C42 S4 115.4(3) . . ?
S6 C44 H44A 109.5 . . ?
S6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
S6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 N1 H1A 119.8 . . ?
C38 N1 H1B 118.8 . . ?
H1A N1 H1B 117.1 . . ?
C39 N2 H2A 120.0 . . ?
C39 N2 H2B 119.6 . . ?
H2A N2 H2B 119.6 . . ?
C33 S1 C35 97.0(2) . . ?
C33 S2 C34 97.5(2) . . ?
C36 S3 C41 97.4(2) . . ?
C36 S4 C42 96.7(2) . . ?
C34 S5 C43 99.8(4) . . ?
S5 C43 H43A 109.5 . . ?
S5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 S5' C43' 102.2(12) . . ?
S5' C43' H43D 109.5 . . ?
S5' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
S5' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
C35 S6 C44 102.8(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
O2A C5A 1.433(15) . ?
C5A C7A 1.540(15) . ?
C5A C8A 1.534(14) . ?
C5A C6A 1.540(15) . ?
C6A F11A 1.338(14) . ?
C6A F10A 1.332(13) . ?
C6A F12A 1.355(14) . ?
C7A F13A 1.340(13) . ?
C7A F15A 1.355(14) . ?
C7A F14A 1.350(14) . ?
C8A F16A 1.330(13) . ?
C8A F17A 1.332(14) . ?
C8A F18A 1.335(14) . ?
O4A C13A 1.39(2) . ?
C13A C14A 1.543(14) . ?
C13A C15A 1.547(14) . ?
C13A C16A 1.544(14) . ?
C14A F29A 1.334(13) . ?
C14A F28A 1.332(14) . ?
C14A F30A 1.344(13) . ?
C15A F32A 1.327(13) . ?
C15A F33A 1.336(13) . ?
C15A F31A 1.346(14) . ?
C16A F36A 1.330(13) . ?
C16A F34A 1.336(14) . ?
C16A F35A 1.345(13) . ?
Al1 O3 1.716(6) . ?
Al1 O2 1.715(6) . ?
Al1 O1 1.727(6) . ?
Al1 O4 1.726(6) . ?
O1 C1 1.348(7) . ?
C1 C3 1.551(8) . ?
C1 C4 1.558(8) . ?
C1 C2 1.565(8) . ?
C2 F1 1.312(8) . ?
C2 F3 1.337(8) . ?
C2 F2 1.339(8) . ?
C3 F6 1.314(8) . ?
C3 F4 1.334(8) . ?
C3 F5 1.344(8) . ?
C4 F8 1.314(8) . ?
C4 F7 1.335(7) . ?
C4 F9 1.337(8) . ?
O2 C5 1.355(8) . ?
C5 C7 1.513(10) . ?
C5 C8 1.542(10) . ?
C5 C6 1.561(10) . ?
C6 F12 1.332(10) . ?
C6 F11 1.339(9) . ?
C6 F10 1.344(10) . ?
C7 F14 1.345(10) . ?
C7 F15 1.352(10) . ?
C7 F13 1.364(11) . ?
C8 F17 1.323(10) . ?
C8 F16 1.334(11) . ?
C8 F18 1.345(9) . ?
O3 C9 1.364(7) . ?
C9 C10 1.531(9) . ?
C9 C12 1.541(9) . ?
C9 C11 1.562(8) . ?
C10 F19 1.326(9) . ?
C10 F20 1.343(8) . ?
C10 F21 1.346(8) . ?
C11 F22 1.330(9) . ?
C11 F24 1.333(8) . ?
C11 F23 1.337(9) . ?
C12 F25 1.330(8) . ?
C12 F27 1.336(7) . ?
C12 F26 1.349(8) . ?
O4 C13 1.331(10) . ?
C13 C14 1.533(8) . ?
C13 C16 1.547(9) . ?
C13 C15 1.565(9) . ?
C14 F29 1.328(9) . ?
C14 F30 1.332(8) . ?
C14 F28 1.352(9) . ?
C15 F32 1.328(9) . ?
C15 F31 1.332(9) . ?
C15 F33 1.334(9) . ?
C16 F35 1.333(9) . ?
C16 F34 1.339(10) . ?
C16 F36 1.339(9) . ?
Al1' O1' 1.711(13) . ?
Al1' O3' 1.717(13) . ?
Al1' O4' 1.718(13) . ?
Al1' O2' 1.725(13) . ?
O1' C1' 1.371(14) . ?
C1' C4' 1.543(13) . ?
C1' C3' 1.547(14) . ?
C1' C2' 1.548(14) . ?
C2' F2' 1.322(13) . ?
C2' F1' 1.335(13) . ?
C2' F3' 1.345(13) . ?
C3' F6' 1.324(13) . ?
C3' F5' 1.334(13) . ?
C3' F4' 1.338(13) . ?
C4' F7' 1.324(13) . ?
C4' F9' 1.329(13) . ?
C4' F8' 1.336(13) . ?
O2' C5' 1.326(13) . ?
C5' C6' 1.505(13) . ?
C5' C8' 1.562(13) . ?
C5' C7' 1.578(13) . ?
C6' F12' 1.337(13) . ?
C6' F10' 1.346(13) . ?
C6' F11' 1.366(13) . ?
C7' F13' 1.327(13) . ?
C7' F14' 1.331(13) . ?
C7' F15' 1.351(13) . ?
C8' F17' 1.311(13) . ?
C8' F16' 1.324(13) . ?
C8' F18' 1.346(13) . ?
O3' C9' 1.361(13) . ?
C9' C12' 1.526(13) . ?
C9' C11' 1.548(13) . ?
C9' C10' 1.553(14) . ?
C10' F19' 1.325(13) . ?
C10' F21' 1.324(13) . ?
C10' F20' 1.334(13) . ?
C11' F23' 1.328(13) . ?
C11' F24' 1.334(13) . ?
C11' F22' 1.348(13) . ?
C12' F27' 1.341(13) . ?
C12' F25' 1.347(13) . ?
C12' F26' 1.348(13) . ?
O4' C13' 1.342(12) . ?
C13' C16' 1.540(12) . ?
C13' C15' 1.541(12) . ?
C13' C14' 1.557(12) . ?
C14' F28' 1.323(12) . ?
C14' F30' 1.330(12) . ?
C14' F29' 1.341(12) . ?
C15' F32' 1.331(13) . ?
C15' F33' 1.338(12) . ?
C15' F31' 1.342(12) . ?
C16' F35' 1.326(12) . ?
C16' F34' 1.334(12) . ?
C16' F36' 1.346(12) . ?
Al2 O7 1.723(6) . ?
Al2 O8 1.721(6) . ?
Al2 O6 1.724(6) . ?
Al2 O5 1.728(6) . ?
O5 C17 1.365(9) . ?
C17 C19 1.519(10) . ?
C17 C20 1.530(11) . ?
C17 C18 1.554(11) . ?
C18 F37 1.323(10) . ?
C18 F38 1.337(11) . ?
C18 F39 1.358(11) . ?
C19 F42 1.327(9) . ?
C19 F40 1.334(10) . ?
C19 F41 1.372(11) . ?
C20 F44 1.322(11) . ?
C20 F43 1.331(10) . ?
C20 F45 1.366(10) . ?
O6 C21 1.365(7) . ?
C21 C24 1.526(8) . ?
C21 C22 1.549(8) . ?
C21 C23 1.553(8) . ?
C22 F47 1.326(8) . ?
C22 F46 1.331(8) . ?
C22 F48 1.340(9) . ?
C23 F50 1.335(8) . ?
C23 F51 1.332(8) . ?
C23 F49 1.340(8) . ?
C24 F53 1.322(9) . ?
C24 F54 1.338(9) . ?
C24 F52 1.342(8) . ?
O7 C25 1.334(9) . ?
C25 C28 1.511(11) . ?
C25 C26 1.521(11) . ?
C25 C27 1.604(11) . ?
C26 F56 1.335(11) . ?
C26 F57 1.345(10) . ?
C26 F55 1.366(11) . ?
C27 F59 1.271(11) . ?
C27 F58 1.319(11) . ?
C27 F60 1.344(11) . ?
C28 F62 1.328(11) . ?
C28 F63 1.361(11) . ?
C28 F61 1.403(11) . ?
O8 C29 1.336(10) . ?
C29 C32 1.515(12) . ?
C29 C31 1.519(12) . ?
C29 C30 1.546(12) . ?
C30 F64 1.321(11) . ?
C30 F65 1.351(12) . ?
C30 F66 1.373(12) . ?
C31 F69 1.335(12) . ?
C31 F68 1.349(11) . ?
C31 F67 1.380(12) . ?
C32 F72 1.312(11) . ?
C32 F71 1.371(12) . ?
C32 F70 1.397(12) . ?
Al2' O7' 1.695(13) . ?
Al2' O8' 1.711(13) . ?
Al2' O5' 1.711(13) . ?
Al2' O6' 1.713(13) . ?
O5' C17' 1.358(14) . ?
C17' C19' 1.494(13) . ?
C17' C20' 1.496(13) . ?
C17' C18' 1.587(14) . ?
C18' F37' 1.301(13) . ?
C18' F39' 1.339(13) . ?
C18' F38' 1.350(13) . ?
C19' F40' 1.321(13) . ?
C19' F41' 1.342(13) . ?
C19' F42' 1.398(13) . ?
C20' F44' 1.345(13) . ?
C20' F43' 1.347(12) . ?
C20' F45' 1.379(13) . ?
O6' C21' 1.289(13) . ?
C21' C24' 1.557(13) . ?
C21' C22' 1.556(14) . ?
C21' C23' 1.571(14) . ?
C22' F47' 1.302(13) . ?
C22' F46' 1.333(13) . ?
C22' F48' 1.347(13) . ?
C23' F50' 1.291(13) . ?
C23' F49' 1.330(13) . ?
C23' F51' 1.361(13) . ?
C24' F54' 1.285(13) . ?
C24' F53' 1.335(13) . ?
C24' F52' 1.346(13) . ?
O7' C25' 1.424(14) . ?
C25' C27' 1.461(13) . ?
C25' C26' 1.523(13) . ?
C25' C28' 1.546(13) . ?
C26' F57' 1.333(13) . ?
C26' F56' 1.354(13) . ?
C26' F55' 1.371(13) . ?
C27' F58' 1.342(13) . ?
C27' F60' 1.382(13) . ?
C27' F59' 1.381(13) . ?
C28' F61' 1.307(12) . ?
C28' F63' 1.386(13) . ?
C28' F62' 1.407(13) . ?
O8' C29' 1.348(13) . ?
C29' C32' 1.527(14) . ?
C29' C30' 1.538(14) . ?
C29' C31' 1.522(14) . ?
C30' F65' 1.346(13) . ?
C30' F66' 1.351(13) . ?
C30' F64' 1.351(14) . ?
C31' F67' 1.345(13) . ?
C31' F68' 1.372(13) . ?
C31' F69' 1.371(13) . ?
C32' F70' 1.357(13) . ?
C32' F71' 1.372(13) . ?
C32' F72' 1.364(13) . ?
O5A C17A 1.347(17) . ?
C17A C20A 1.500(14) . ?
C17A C19A 1.570(15) . ?
C17A C18A 1.630(15) . ?
C18A F39A 1.305(13) . ?
C18A F38A 1.344(13) . ?
C18A F37A 1.332(14) . ?
C19A F42A 1.292(13) . ?
C19A F41A 1.343(13) . ?
C19A F40A 1.364(14) . ?
C20A F44A 1.363(13) . ?
C20A F43A 1.343(13) . ?
C20A F45A 1.366(14) . ?
O7A C25A 1.24(2) . ?
C25A C27A 1.513(17) . ?
C25A C26A 1.557(15) . ?
C25A C28A 1.571(15) . ?
C26A F56A 1.340(13) . ?
C26A F57A 1.346(14) . ?
C26A F55A 1.351(13) . ?
C27A F60A 1.333(15) . ?
C27A F58A 1.329(14) . ?
C27A F59A 1.353(14) . ?
C28A F63A 1.333(13) . ?
C28A F62A 1.349(13) . ?
C28A F61A 1.372(14) . ?
O8A C29A 1.373(17) . ?
C29A C32A 1.507(14) . ?
C29A C31A 1.521(14) . ?
C29A C30A 1.557(14) . ?
C30A F66A 1.335(13) . ?
C30A F65A 1.348(13) . ?
C30A F64A 1.355(14) . ?
C31A F69A 1.350(14) . ?
C31A F67A 1.355(14) . ?
C31A F68A 1.372(13) . ?
C32A F70A 1.340(14) . ?
C32A F71A 1.356(14) . ?
C32A F72A 1.384(13) . ?
C33 C36 1.415(6) . ?
C33 S2 1.697(4) . ?
C33 S1 1.704(4) . ?
C34 C35 1.375(7) . ?
C34 S5' 1.703(16) . ?
C34 S2 1.712(5) . ?
C34 S5 1.759(6) . ?
C35 S6 1.719(5) . ?
C35 S1 1.727(5) . ?
C36 S3 1.697(4) . ?
C36 S4 1.702(4) . ?
C37 C38 1.390(7) . ?
C37 C42 1.397(6) . ?
C37 H37 0.9500 . ?
C38 N1 1.344(6) . ?
C38 C39 1.449(7) . ?
C39 N2 1.350(6) . ?
C39 C40 1.378(7) . ?
C40 C41 1.390(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.418(6) . ?
C41 S3 1.710(4) . ?
C42 S4 1.719(5) . ?
C44 S6 1.793(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8929 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8786 . ?
S5 C43 1.822(10) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
S5' C43' 1.794(19) . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
