#------------------------------------------------------------------------------
#$Date: 2020-05-04 05:40:07 +0300 (Mon, 04 May 2020) $
#$Revision: 251466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/47/4134728.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_4134728
loop_
_publ_author_name
'Tang, Shuxuan'
'Zhang, Li'
'Ruan, Huapeng'
'Zhao, Yue'
'Wang, Xinping'
_publ_section_title
;
 A Magnetically Robust Triplet Ground State Sulfur-Hydrocarbon Diradical
 Dication.
;
_journal_issue                   16
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7340
_journal_page_last               7344
_journal_paper_doi               10.1021/jacs.0c02141
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C34 H15 Al F36 O4 S2'
_chemical_formula_weight         1262.56
_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
_cell_angle_alpha                92.410(4)
_cell_angle_beta                 98.443(4)
_cell_angle_gamma                103.385(4)
_cell_formula_units_Z            2
_cell_length_a                   10.975(2)
_cell_length_b                   11.916(2)
_cell_length_c                   17.670(3)
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.884
_cell_measurement_theta_min      2.338
_cell_volume                     2216.8(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker 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  0.0359
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11970
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         2.036
_exptl_absorpt_coefficient_mu    0.332
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         7633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0541P)²+3.7434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5591
_reflns_number_total             7633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02141_si_003.cif
_cod_data_source_block           A_a
_cod_depositor_comments
'Adding full bibliography for 4134728--4134730.cif.'
_cod_database_code               4134728
_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   0.961
_shelx_estimated_absorpt_t_max   0.974
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
Al1 Al 0.35419(10) 0.77089(10) 0.20930(6) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.2540(3) 0.5798(3) 0.7257(2) 0.0226(8) Uani 1 1 d . . . . .
C2 C 0.1635(4) 0.5541(4) 0.7749(2) 0.0267(9) Uani 1 1 d . . . . .
H2 H 0.088513 0.494402 0.759852 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1844(4) 0.6159(4) 0.8450(2) 0.0309(10) Uani 1 1 d . . . . .
H3 H 0.122557 0.599905 0.878038 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2955(4) 0.7019(4) 0.8681(2) 0.0350(10) Uani 1 1 d . . . . .
H4 H 0.309721 0.742653 0.917185 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3847(4) 0.7284(4) 0.8204(2) 0.0330(10) Uani 1 1 d . . . . .
H5 H 0.459793 0.787546 0.836334 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3646(4) 0.6681(3) 0.7482(2) 0.0240(8) Uani 1 1 d . . . . .
C7 C 0.3367(3) 0.4464(3) 0.5260(2) 0.0193(8) Uani 1 1 d . . . . .
C8 C 0.4422(3) 0.4580(3) 0.4864(2) 0.0182(8) Uani 1 1 d . . . . .
C9 C 0.4306(3) 0.3834(3) 0.4194(2) 0.0196(8) Uani 1 1 d . . . . .
C10 C 0.3132(3) 0.3064(3) 0.3915(2) 0.0205(8) Uani 1 1 d . . . . .
H10 H 0.305310 0.258749 0.345733 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2087(3) 0.2974(3) 0.4281(2) 0.0219(8) Uani 1 1 d . . . . .
C12 C 0.2232(3) 0.3658(3) 0.4966(2) 0.0213(8) Uani 1 1 d . . . . .
H12 H 0.153812 0.357280 0.524025 0.026 Uiso 1 1 calc R U . . .
C13 C 0.0788(3) 0.2182(3) 0.3953(2) 0.0220(8) Uani 1 1 d . . . . .
C14 C -0.0180(4) 0.2945(4) 0.3809(2) 0.0291(9) Uani 1 1 d . . . . .
H14A H -0.020349 0.336978 0.429201 0.044 Uiso 1 1 calc R U . . .
H14B H -0.102414 0.245201 0.361356 0.044 Uiso 1 1 calc R U . . .
H14C H 0.007726 0.349533 0.343216 0.044 Uiso 1 1 calc R U . . .
C15 C 0.0803(4) 0.1518(4) 0.3199(2) 0.0264(9) Uani 1 1 d . . . . .
H15A H 0.104723 0.206601 0.281827 0.040 Uiso 1 1 calc R U . . .
H15B H -0.004409 0.102366 0.301160 0.040 Uiso 1 1 calc R U . . .
H15C H 0.141614 0.103601 0.328271 0.040 Uiso 1 1 calc R U . . .
C16 C 0.0365(4) 0.1311(3) 0.4537(2) 0.0276(9) Uani 1 1 d . . . . .
H16A H 0.098064 0.083413 0.463699 0.041 Uiso 1 1 calc R U . . .
H16B H -0.047130 0.081274 0.432934 0.041 Uiso 1 1 calc R U . . .
H16C H 0.031795 0.172993 0.501668 0.041 Uiso 1 1 calc R U . . .
C17 C 0.3487(3) 0.5226(3) 0.5946(2) 0.0210(8) Uani 1 1 d . . . . .
C18 C 0.4610(3) 0.6072(3) 0.6194(2) 0.0210(8) Uani 1 1 d . . . . .
C19 C 0.2530(4) 0.7819(3) 0.3553(2) 0.0254(9) Uani 1 1 d . . . . .
C20 C 0.2517(5) 0.6834(4) 0.4102(3) 0.0407(11) Uani 1 1 d . . . . .
C21 C 0.1142(4) 0.7740(4) 0.3162(2) 0.0315(10) Uani 1 1 d . . . . .
C22 C 0.3055(4) 0.9016(4) 0.4028(3) 0.0377(11) Uani 1 1 d . . . . .
C23 C 0.2431(3) 0.9217(3) 0.1047(2) 0.0233(8) Uani 1 1 d . . . . .
C24 C 0.3465(4) 0.9451(4) 0.0518(2) 0.0291(9) Uani 1 1 d . . . . .
C25 C 0.1208(4) 0.8383(4) 0.0598(2) 0.0293(9) Uani 1 1 d . . . . .
C26 C 0.2122(4) 1.0373(4) 0.1282(2) 0.0306(9) Uani 1 1 d . . . . .
C27 C 0.6342(4) 0.8476(4) 0.2463(2) 0.0281(9) Uani 1 1 d . . . . .
C28 C 0.6566(4) 0.8089(5) 0.3289(3) 0.0415(12) Uani 1 1 d . . . . .
C29 C 0.7314(4) 0.8115(4) 0.2001(3) 0.0404(11) Uani 1 1 d . . . . .
C30 C 0.6528(4) 0.9805(4) 0.2496(3) 0.0400(11) Uani 1 1 d . . . . .
C31 C 0.2861(4) 0.5299(3) 0.1373(2) 0.0269(9) Uani 1 1 d . . . . .
C32 C 0.2626(4) 0.4566(4) 0.2072(2) 0.0326(10) Uani 1 1 d . . . . .
C33 C 0.1734(4) 0.4799(4) 0.0700(2) 0.0352(10) Uani 1 1 d . . . . .
C34 C 0.4118(4) 0.5197(4) 0.1112(3) 0.0390(11) Uani 1 1 d . . . . .
F1 F 0.3693(3) 0.6694(3) 0.43014(15) 0.0529(8) Uani 1 1 d . . . . .
F2 F 0.1800(3) 0.5826(2) 0.37683(18) 0.0544(8) Uani 1 1 d . . . . .
F3 F 0.2095(3) 0.7046(3) 0.47564(15) 0.0556(8) Uani 1 1 d . . . . .
F4 F 0.0810(2) 0.6927(2) 0.25827(14) 0.0407(6) Uani 1 1 d . . . . .
F5 F 0.0303(2) 0.7472(2) 0.36466(15) 0.0449(7) Uani 1 1 d . . . . .
F6 F 0.1021(2) 0.8733(2) 0.28762(15) 0.0395(6) Uani 1 1 d . . . . .
F7 F 0.3385(2) 0.9853(2) 0.35717(16) 0.0455(7) Uani 1 1 d . . . . .
F8 F 0.2199(3) 0.9293(2) 0.44194(16) 0.0478(7) Uani 1 1 d . . . . .
F9 F 0.4082(3) 0.8994(3) 0.45319(15) 0.0516(8) Uani 1 1 d . . . . .
F10 F 0.3018(2) 1.0987(2) 0.18457(13) 0.0351(6) Uani 1 1 d . . . . .
F11 F 0.1028(2) 1.0199(2) 0.15561(14) 0.0388(6) Uani 1 1 d . . . . .
F12 F 0.2041(3) 1.1058(2) 0.07029(14) 0.0410(6) Uani 1 1 d . . . . .
F13 F 0.0452(2) 0.7890(2) 0.10754(14) 0.0409(6) Uani 1 1 d . . . . .
F14 F 0.1490(2) 0.7521(2) 0.01969(13) 0.0335(6) Uani 1 1 d . . . . .
F15 F 0.0554(2) 0.8925(2) 0.01023(14) 0.0420(6) Uani 1 1 d . . . . .
F16 F 0.3010(2) 0.9621(2) -0.01928(13) 0.0389(6) Uani 1 1 d . . . . .
F17 F 0.4008(2) 0.8554(2) 0.04859(13) 0.0335(6) Uani 1 1 d . . . . .
F18 F 0.4389(2) 1.0380(2) 0.07973(14) 0.0391(6) Uani 1 1 d . . . . .
F19 F 0.3396(3) 0.5111(2) 0.27047(14) 0.0413(6) Uani 1 1 d . . . . .
F20 F 0.1441(2) 0.4434(2) 0.22077(15) 0.0427(6) Uani 1 1 d . . . . .
F21 F 0.2839(3) 0.3519(2) 0.19832(15) 0.0437(7) Uani 1 1 d . . . . .
F22 F 0.5033(2) 0.5300(2) 0.17231(17) 0.0470(7) Uani 1 1 d . . . . .
F23 F 0.4502(3) 0.6027(2) 0.06682(16) 0.0476(7) Uani 1 1 d . . . . .
F24 F 0.4021(3) 0.4176(2) 0.07312(17) 0.0527(7) Uani 1 1 d . . . . .
F25 F 0.0708(2) 0.5155(2) 0.08162(15) 0.0405(6) Uani 1 1 d . . . . .
F26 F 0.1425(3) 0.3647(2) 0.06228(15) 0.0480(7) Uani 1 1 d . . . . .
F27 F 0.2046(3) 0.5183(2) 0.00392(14) 0.0463(7) Uani 1 1 d . . . . .
F28 F 0.6033(3) 0.6964(3) 0.33049(16) 0.0514(7) Uani 1 1 d . . . . .
F29 F 0.6063(2) 0.8681(3) 0.37726(14) 0.0511(8) Uani 1 1 d . . . . .
F30 F 0.7807(2) 0.8258(3) 0.35687(16) 0.0576(8) Uani 1 1 d . . . . .
F31 F 0.6705(3) 1.0192(2) 0.18064(17) 0.0516(7) Uani 1 1 d . . . . .
F32 F 0.5504(2) 1.0114(2) 0.26841(16) 0.0434(7) Uani 1 1 d . . . . .
F33 F 0.7524(2) 1.0368(2) 0.30133(18) 0.0549(8) Uani 1 1 d . . . . .
F34 F 0.6941(2) 0.8132(3) 0.12536(15) 0.0471(7) Uani 1 1 d . . . . .
F35 F 0.7428(3) 0.7046(2) 0.21412(19) 0.0546(8) Uani 1 1 d . . . . .
F36 F 0.8467(2) 0.8831(3) 0.21855(17) 0.0502(7) Uani 1 1 d . . . . .
O1 O 0.2866(2) 0.8765(2) 0.16964(15) 0.0265(6) Uani 1 1 d . . . . .
O2 O 0.2839(2) 0.6413(2) 0.15551(15) 0.0257(6) Uani 1 1 d . . . . .
O3 O 0.3294(2) 0.7694(2) 0.30395(14) 0.0253(6) Uani 1 1 d . . . . .
O4 O 0.5159(2) 0.7941(2) 0.21033(15) 0.0265(6) Uani 1 1 d . . . . .
S1 S 0.21519(9) 0.49965(9) 0.63785(6) 0.0258(2) Uani 1 1 d . . . . .
S2 S 0.48129(9) 0.71294(9) 0.69311(6) 0.0276(2) 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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
O1 Al1 O4 114.93(14) . . ?
O1 Al1 O2 108.02(13) . . ?
O4 Al1 O2 106.87(14) . . ?
O1 Al1 O3 106.55(14) . . ?
O4 Al1 O3 107.20(14) . . ?
O2 Al1 O3 113.46(14) . . ?
C6 C1 C2 120.0(4) . . ?
C6 C1 S1 124.7(3) . . ?
C2 C1 S1 115.3(3) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 S2 115.1(3) . . ?
C1 C6 S2 125.4(3) . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 C17 121.9(3) . . ?
C8 C7 C17 118.6(3) . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 C8 120.8(4) . 2_666 ?
C9 C8 C8 120.5(4) . 2_666 ?
C10 C9 C8 119.2(3) . . ?
C10 C9 C18 122.1(3) . 2_666 ?
C8 C9 C18 118.6(3) . 2_666 ?
C11 C10 C9 122.5(4) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 117.9(3) . . ?
C10 C11 C13 122.4(3) . . ?
C12 C11 C13 119.6(3) . . ?
C7 C12 C11 122.1(3) . . ?
C7 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C15 C13 C11 112.3(3) . . ?
C15 C13 C16 108.9(3) . . ?
C11 C13 C16 109.6(3) . . ?
C15 C13 C14 108.8(3) . . ?
C11 C13 C14 108.1(3) . . ?
C16 C13 C14 109.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C7 120.3(3) . . ?
C18 C17 S1 125.4(3) . . ?
C7 C17 S1 114.3(3) . . ?
C17 C18 C9 121.1(3) . 2_666 ?
C17 C18 S2 124.8(3) . . ?
C9 C18 S2 114.0(3) 2_666 . ?
O3 C19 C20 108.1(3) . . ?
O3 C19 C21 112.2(3) . . ?
C20 C19 C21 108.5(3) . . ?
O3 C19 C22 109.8(3) . . ?
C20 C19 C22 109.3(3) . . ?
C21 C19 C22 108.8(3) . . ?
F2 C20 F3 107.8(4) . . ?
F2 C20 F1 107.2(4) . . ?
F3 C20 F1 106.7(4) . . ?
F2 C20 C19 111.6(4) . . ?
F3 C20 C19 113.3(4) . . ?
F1 C20 C19 110.0(4) . . ?
F6 C21 F4 107.3(3) . . ?
F6 C21 F5 107.8(3) . . ?
F4 C21 F5 107.6(3) . . ?
F6 C21 C19 111.5(3) . . ?
F4 C21 C19 110.0(3) . . ?
F5 C21 C19 112.5(3) . . ?
F7 C22 F9 107.9(4) . . ?
F7 C22 F8 107.9(4) . . ?
F9 C22 F8 107.9(4) . . ?
F7 C22 C19 110.8(4) . . ?
F9 C22 C19 110.2(4) . . ?
F8 C22 C19 111.9(4) . . ?
O1 C23 C26 108.0(3) . . ?
O1 C23 C24 110.2(3) . . ?
C26 C23 C24 109.3(3) . . ?
O1 C23 C25 111.1(3) . . ?
C26 C23 C25 109.1(3) . . ?
C24 C23 C25 109.1(3) . . ?
F16 C24 F18 107.9(3) . . ?
F16 C24 F17 107.8(3) . . ?
F18 C24 F17 106.8(3) . . ?
F16 C24 C23 113.1(3) . . ?
F18 C24 C23 110.8(3) . . ?
F17 C24 C23 110.3(3) . . ?
F13 C25 F15 108.4(3) . . ?
F13 C25 F14 106.7(3) . . ?
F15 C25 F14 107.3(3) . . ?
F13 C25 C23 111.0(3) . . ?
F15 C25 C23 112.1(3) . . ?
F14 C25 C23 111.1(3) . . ?
F11 C26 F12 107.4(3) . . ?
F11 C26 F10 106.2(3) . . ?
F12 C26 F10 106.8(3) . . ?
F11 C26 C23 111.7(3) . . ?
F12 C26 C23 113.3(3) . . ?
F10 C26 C23 111.1(3) . . ?
O4 C27 C30 110.4(3) . . ?
O4 C27 C28 110.2(3) . . ?
C30 C27 C28 109.7(4) . . ?
O4 C27 C29 108.0(3) . . ?
C30 C27 C29 109.7(3) . . ?
C28 C27 C29 108.8(3) . . ?
F29 C28 F30 107.3(4) . . ?
F29 C28 F28 107.8(4) . . ?
F30 C28 F28 107.5(4) . . ?
F29 C28 C27 111.0(4) . . ?
F30 C28 C27 112.1(4) . . ?
F28 C28 C27 110.9(4) . . ?
F34 C29 F36 107.9(4) . . ?
F34 C29 F35 108.3(4) . . ?
F36 C29 F35 107.6(4) . . ?
F34 C29 C27 110.4(3) . . ?
F36 C29 C27 111.6(4) . . ?
F35 C29 C27 110.9(4) . . ?
F33 C30 F32 106.8(4) . . ?
F33 C30 F31 107.8(4) . . ?
F32 C30 F31 107.7(4) . . ?
F33 C30 C27 112.9(4) . . ?
F32 C30 C27 111.1(4) . . ?
F31 C30 C27 110.3(4) . . ?
O2 C31 C34 112.6(3) . . ?
O2 C31 C32 109.9(3) . . ?
C34 C31 C32 110.0(3) . . ?
O2 C31 C33 107.4(3) . . ?
C34 C31 C33 109.0(4) . . ?
C32 C31 C33 107.7(3) . . ?
F20 C32 F21 107.7(3) . . ?
F20 C32 F19 107.0(3) . . ?
F21 C32 F19 107.5(3) . . ?
F20 C32 C31 111.4(3) . . ?
F21 C32 C31 113.4(3) . . ?
F19 C32 C31 109.6(3) . . ?
F26 C33 F25 108.1(4) . . ?
F26 C33 F27 108.2(4) . . ?
F25 C33 F27 107.4(4) . . ?
F26 C33 C31 112.6(3) . . ?
F25 C33 C31 110.4(3) . . ?
F27 C33 C31 109.9(3) . . ?
F23 C34 F24 108.5(4) . . ?
F23 C34 F22 107.7(4) . . ?
F24 C34 F22 106.9(4) . . ?
F23 C34 C31 110.8(4) . . ?
F24 C34 C31 112.7(4) . . ?
F22 C34 C31 110.2(4) . . ?
C23 O1 Al1 147.2(3) . . ?
C31 O2 Al1 148.3(3) . . ?
C19 O3 Al1 147.9(2) . . ?
C27 O4 Al1 147.3(3) . . ?
C17 S1 C1 108.08(18) . . ?
C6 S2 C18 107.63(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.726(3) . ?
Al1 O4 1.729(3) . ?
Al1 O2 1.729(3) . ?
Al1 O3 1.734(3) . ?
C1 C6 1.403(5) . ?
C1 C2 1.404(5) . ?
C1 S1 1.731(4) . ?
C2 C3 1.377(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(6) . ?
C5 H5 0.9500 . ?
C6 S2 1.723(4) . ?
C7 C12 1.399(5) . ?
C7 C8 1.421(5) . ?
C7 C17 1.453(5) . ?
C8 C9 1.423(5) . ?
C8 C8 1.427(7) 2_666 ?
C9 C10 1.404(5) . ?
C9 C18 1.444(5) 2_666 ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(5) . ?
C11 C13 1.533(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.525(5) . ?
C13 C16 1.538(5) . ?
C13 C14 1.551(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.399(5) . ?
C17 S1 1.723(4) . ?
C18 S2 1.726(4) . ?
C19 O3 1.349(5) . ?
C19 C20 1.552(6) . ?
C19 C21 1.559(5) . ?
C19 C22 1.565(6) . ?
C20 F2 1.332(6) . ?
C20 F3 1.342(5) . ?
C20 F1 1.337(5) . ?
C21 F6 1.333(5) . ?
C21 F4 1.327(5) . ?
C21 F5 1.342(5) . ?
C22 F7 1.328(5) . ?
C22 F9 1.336(5) . ?
C22 F8 1.335(5) . ?
C23 O1 1.358(4) . ?
C23 C26 1.548(6) . ?
C23 C24 1.557(6) . ?
C23 C25 1.556(5) . ?
C24 F16 1.324(4) . ?
C24 F18 1.336(5) . ?
C24 F17 1.342(5) . ?
C25 F13 1.329(5) . ?
C25 F15 1.333(5) . ?
C25 F14 1.343(5) . ?
C26 F11 1.335(5) . ?
C26 F12 1.341(5) . ?
C26 F10 1.346(5) . ?
C27 O4 1.356(4) . ?
C27 C30 1.546(6) . ?
C27 C28 1.551(6) . ?
C27 C29 1.558(6) . ?
C28 F29 1.343(6) . ?
C28 F30 1.344(5) . ?
C28 F28 1.336(6) . ?
C29 F34 1.326(5) . ?
C29 F36 1.338(5) . ?
C29 F35 1.338(6) . ?
C30 F33 1.341(5) . ?
C30 F32 1.342(5) . ?
C30 F31 1.345(5) . ?
C31 O2 1.359(5) . ?
C31 C34 1.546(6) . ?
C31 C32 1.560(6) . ?
C31 C33 1.570(6) . ?
C32 F20 1.332(5) . ?
C32 F21 1.328(5) . ?
C32 F19 1.340(5) . ?
C33 F26 1.331(5) . ?
C33 F25 1.332(5) . ?
C33 F27 1.334(5) . ?
C34 F23 1.318(5) . ?
C34 F24 1.340(5) . ?
C34 F22 1.343(5) . ?
