#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:44:30 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171231 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036255.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_7036255
loop_
_publ_author_name
'Champion, Martin J. D.'
'Levason, William'
'Pugh, David'
'Reid, Gillian'
_publ_section_title
;
 Neutral thioether and selenoether macrocyclic coordination to Group 1
 cations (Li-Cs) - synthesis, spectroscopic and structural properties.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18748
_journal_page_last               18759
_journal_paper_doi               10.1039/c5dt02583d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C44 H36 B F24 K O2 S4'
_chemical_formula_sum            'C44 H36 B F24 K O2 S4'
_chemical_formula_weight         1230.88
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-30 deposited with the CCDC.
2015-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.950(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.558(4)
_cell_length_b                   8.9230(14)
_cell_length_c                   25.072(4)
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     4970.7(14)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    'Confocal mirrors, VHF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.049
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0496
_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)+(0.0569P)²+18.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1309
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4181
_reflns_number_total             5069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02583d1.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7036247--7036257.cif.'
_cod_original_cell_volume        4970.8(14)
_cod_database_code               7036255
_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   0.976
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.04044(11) 0.1553(3) 0.21707(10) 0.0146(5) Uani 1 1 d . . . . .
C2 C 0.07263(11) 0.0337(3) 0.24322(10) 0.0169(5) Uani 1 1 d . . . . .
H2 H 0.0696 0.0132 0.2798 0.020 Uiso 1 1 calc R U . . .
C3 C 0.10884(12) -0.0582(3) 0.21729(10) 0.0179(5) Uani 1 1 d . . . . .
C4 C 0.11388(11) -0.0352(3) 0.16375(10) 0.0168(5) Uani 1 1 d . . . . .
H4 H 0.1383 -0.0982 0.1460 0.020 Uiso 1 1 calc R U . . .
C5 C 0.08203(11) 0.0831(3) 0.13690(10) 0.0151(5) Uani 1 1 d . . . . .
C6 C 0.04638(11) 0.1760(3) 0.16284(10) 0.0152(5) Uani 1 1 d . . . . .
H6 H 0.0253 0.2563 0.1431 0.018 Uiso 1 1 calc R U . . .
C7 C 0.14134(13) -0.1866(3) 0.24693(11) 0.0278(7) Uani 1 1 d D . . . .
C8 C 0.08247(11) 0.1039(3) 0.07775(10) 0.0183(5) Uani 1 1 d . . . . .
C9 C -0.04394(11) 0.3720(3) 0.20720(10) 0.0143(5) Uani 1 1 d . . . . .
C10 C -0.10673(11) 0.3576(3) 0.19475(10) 0.0161(5) Uani 1 1 d . . . . .
H10 H -0.1260 0.2833 0.2128 0.019 Uiso 1 1 calc R U . . .
C11 C -0.14165(11) 0.4493(3) 0.15653(10) 0.0164(5) Uani 1 1 d . . . . .
C12 C -0.11576(11) 0.5581(3) 0.12873(10) 0.0170(5) Uani 1 1 d . . . . .
H12 H -0.1396 0.6186 0.1021 0.020 Uiso 1 1 calc R U . . .
C13 C -0.05366(12) 0.5760(3) 0.14096(10) 0.0173(5) Uani 1 1 d . . . . .
C14 C -0.01884(11) 0.4864(3) 0.17981(10) 0.0160(5) Uani 1 1 d . . . . .
H14 H 0.0233 0.5033 0.1880 0.019 Uiso 1 1 calc R U . . .
C15 C -0.20888(12) 0.4368(3) 0.14694(11) 0.0204(6) Uani 1 1 d . . . . .
C16 C -0.02482(12) 0.6976(3) 0.11319(11) 0.0214(6) Uani 1 1 d . . . . .
C17 C -0.30235(12) -0.0279(3) 0.11131(11) 0.0226(6) Uani 1 1 d . . . . .
H17A H -0.2738 0.0032 0.1440 0.027 Uiso 1 1 calc R U . . .
H17B H -0.3360 -0.0804 0.1239 0.027 Uiso 1 1 calc R U . . .
C18 C -0.38214(12) 0.0697(3) 0.01678(11) 0.0222(6) Uani 1 1 d . . . . .
H18A H -0.3591 0.0067 -0.0049 0.027 Uiso 1 1 calc R U . . .
H18B H -0.4139 0.0069 0.0282 0.027 Uiso 1 1 calc R U . . .
C19 C -0.41076(12) 0.1999(3) -0.01738(11) 0.0216(6) Uani 1 1 d . . . . .
H19A H -0.4409 0.1616 -0.0478 0.026 Uiso 1 1 calc R U . . .
H19B H -0.4316 0.2666 0.0049 0.026 Uiso 1 1 calc R U . . .
C20 C -0.38963(12) 0.4051(3) -0.07118(11) 0.0212(6) Uani 1 1 d . . . . .
H20A H -0.4080 0.4782 -0.0492 0.025 Uiso 1 1 calc R U . . .
H20B H -0.4213 0.3689 -0.1007 0.025 Uiso 1 1 calc R U . . .
C21 C -0.33982(12) 0.4802(3) -0.09495(11) 0.0212(6) Uani 1 1 d . . . . .
H21A H -0.3576 0.5545 -0.1224 0.025 Uiso 1 1 calc R U . . .
H21B H -0.3185 0.4040 -0.1133 0.025 Uiso 1 1 calc R U . . .
C22 C -0.22981(13) 0.6413(3) -0.08053(12) 0.0235(6) Uani 1 1 d . . . . .
H22A H -0.2492 0.7164 -0.1070 0.028 Uiso 1 1 calc R U . . .
H22B H -0.1987 0.6947 -0.0547 0.028 Uiso 1 1 calc R U . . .
B1 B 0.0000 0.2634(5) 0.2500 0.0143(8) Uani 1 2 d S T P . .
O1 O -0.36526(8) 0.2818(2) -0.03797(8) 0.0206(4) Uani 1 1 d . . . . .
F1A F 0.09796(16) -0.2993(4) 0.25270(13) 0.0451(5) Uani 0.614(3) 1 d D . P A 1
F2A F 0.16479(17) -0.1638(4) 0.29640(13) 0.0451(5) Uani 0.614(3) 1 d D . P A 1
F3A F 0.17742(19) -0.2593(5) 0.22087(18) 0.0451(5) Uani 0.614(3) 1 d D . P A 1
F1B F 0.1984(2) -0.1269(6) 0.2755(2) 0.0451(5) Uani 0.386(3) 1 d D . P A 2
F2B F 0.1586(3) -0.2915(7) 0.2167(3) 0.0451(5) Uani 0.386(3) 1 d D . P A 2
F3B F 0.1205(3) -0.2321(6) 0.2889(2) 0.0451(5) Uani 0.386(3) 1 d D . P A 2
F4 F 0.07752(9) 0.2484(2) 0.06262(7) 0.0327(4) Uani 1 1 d . . . . .
F5 F 0.03621(8) 0.0334(2) 0.04694(6) 0.0306(4) Uani 1 1 d . . . . .
F6 F 0.13224(7) 0.0516(2) 0.06224(6) 0.0306(4) Uani 1 1 d . . . . .
F7 F -0.23315(7) 0.4548(2) 0.09422(7) 0.0324(4) Uani 1 1 d . . . . .
F8 F -0.23465(7) 0.5416(2) 0.17356(8) 0.0325(4) Uani 1 1 d . . . . .
F9 F -0.22839(7) 0.30443(19) 0.16199(7) 0.0273(4) Uani 1 1 d . . . . .
F10 F -0.02761(8) 0.83122(19) 0.13747(8) 0.0332(4) Uani 1 1 d . . . . .
F11 F 0.03328(8) 0.6736(2) 0.11247(9) 0.0391(5) Uani 1 1 d . . . . .
F12 F -0.05225(10) 0.7187(2) 0.06202(7) 0.0425(5) Uani 1 1 d . . . . .
S1 S -0.33230(3) 0.14018(8) 0.07608(3) 0.02043(16) Uani 1 1 d . . . . .
S2 S -0.28626(3) 0.57346(8) -0.04304(3) 0.02151(17) Uani 1 1 d . . . . .
K1 K -0.2500 0.2500 0.0000 0.0350(3) Uani 1 2 d S . P . .
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
C6 C1 C2 115.3(2) . .
C6 C1 B1 124.3(2) . .
C2 C1 B1 120.4(2) . .
C3 C2 C1 122.3(2) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C4 C3 C2 121.2(2) . .
C4 C3 C7 118.9(2) . .
C2 C3 C7 119.8(2) . .
C3 C4 C5 117.6(2) . .
C3 C4 H4 121.2 . .
C5 C4 H4 121.2 . .
C4 C5 C6 121.3(2) . .
C4 C5 C8 119.0(2) . .
C6 C5 C8 119.5(2) . .
C5 C6 C1 122.3(2) . .
C5 C6 H6 118.8 . .
C1 C6 H6 118.8 . .
F2A C7 F3A 112.1(3) . .
F3B C7 F2B 115.8(5) . .
F2A C7 F1A 101.0(3) . .
F3A C7 F1A 101.5(3) . .
F3B C7 F1B 97.4(4) . .
F2B C7 F1B 102.7(4) . .
F2A C7 C3 116.6(3) . .
F3B C7 C3 115.6(3) . .
F3A C7 C3 115.5(3) . .
F2B C7 C3 115.6(4) . .
F1A C7 C3 107.8(2) . .
F1B C7 C3 106.3(3) . .
F6 C8 F4 106.7(2) . .
F6 C8 F5 106.1(2) . .
F4 C8 F5 105.6(2) . .
F6 C8 C5 113.3(2) . .
F4 C8 C5 112.6(2) . .
F5 C8 C5 112.0(2) . .
C10 C9 C14 115.8(2) . .
C10 C9 B1 124.2(2) . .
C14 C9 B1 120.0(2) . .
C11 C10 C9 121.8(2) . .
C11 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C12 C11 C10 121.4(2) . .
C12 C11 C15 118.4(2) . .
C10 C11 C15 120.1(2) . .
C11 C12 C13 117.9(2) . .
C11 C12 H12 121.1 . .
C13 C12 H12 121.1 . .
C12 C13 C14 120.8(2) . .
C12 C13 C16 118.9(2) . .
C14 C13 C16 120.2(2) . .
C13 C14 C9 122.2(2) . .
C13 C14 H14 118.9 . .
C9 C14 H14 118.9 . .
F9 C15 F8 106.5(2) . .
F9 C15 F7 106.5(2) . .
F8 C15 F7 105.5(2) . .
F9 C15 C11 113.2(2) . .
F8 C15 C11 112.5(2) . .
F7 C15 C11 112.1(2) . .
F11 C16 F12 107.6(2) . .
F11 C16 F10 105.8(2) . .
F12 C16 F10 105.0(2) . .
F11 C16 C13 113.5(2) . .
F12 C16 C13 112.5(2) . .
F10 C16 C13 111.9(2) . .
C22 C17 S1 118.1(2) 7_455 .
C22 C17 H17A 107.8 7_455 .
S1 C17 H17A 107.8 . .
C22 C17 H17B 107.8 7_455 .
S1 C17 H17B 107.8 . .
H17A C17 H17B 107.1 . .
C19 C18 S1 109.86(19) . .
C19 C18 H18A 109.7 . .
S1 C18 H18A 109.7 . .
C19 C18 H18B 109.7 . .
S1 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
O1 C19 C18 109.5(2) . .
O1 C19 H19A 109.8 . .
C18 C19 H19A 109.8 . .
O1 C19 H19B 109.8 . .
C18 C19 H19B 109.8 . .
H19A C19 H19B 108.2 . .
O1 C20 C21 109.4(2) . .
O1 C20 H20A 109.8 . .
C21 C20 H20A 109.8 . .
O1 C20 H20B 109.8 . .
C21 C20 H20B 109.8 . .
H20A C20 H20B 108.2 . .
C20 C21 S2 111.54(19) . .
C20 C21 H21A 109.3 . .
S2 C21 H21A 109.3 . .
C20 C21 H21B 109.3 . .
S2 C21 H21B 109.3 . .
H21A C21 H21B 108.0 . .
C17 C22 S2 118.5(2) 7_455 .
C17 C22 H22A 107.7 7_455 .
S2 C22 H22A 107.7 . .
C17 C22 H22B 107.7 7_455 .
S2 C22 H22B 107.7 . .
H22A C22 H22B 107.1 . .
C1 B1 C1 108.2(3) . 2
C1 B1 C9 110.02(12) . .
C1 B1 C9 110.44(12) 2 .
C1 B1 C9 110.44(12) . 2
C1 B1 C9 110.02(12) 2 2
C9 B1 C9 107.8(3) . 2
C19 O1 C20 112.11(19) . .
C19 O1 K1 122.85(15) . .
C20 O1 K1 123.43(15) . .
C15 F7 K1 133.03(16) . .
C17 S1 C18 103.81(13) . .
C17 S1 K1 110.83(9) . .
C18 S1 K1 87.52(9) . .
C22 S2 C21 102.79(13) . .
C22 S2 K1 108.69(10) . .
C21 S2 K1 85.79(9) . .
O1 K1 O1 180.0 . 7_455
O1 K1 F7 101.84(5) . .
O1 K1 F7 78.16(5) 7_455 .
O1 K1 F7 78.16(5) . 7_455
O1 K1 F7 101.84(5) 7_455 7_455
F7 K1 F7 180.0 . 7_455
O1 K1 S1 65.74(4) . .
O1 K1 S1 114.26(4) 7_455 .
F7 K1 S1 72.95(4) . .
F7 K1 S1 107.05(4) 7_455 .
O1 K1 S1 114.26(4) . 7_455
O1 K1 S1 65.74(4) 7_455 7_455
F7 K1 S1 107.05(4) . 7_455
F7 K1 S1 72.95(4) 7_455 7_455
S1 K1 S1 180.0 . 7_455
O1 K1 S2 65.98(4) . .
O1 K1 S2 114.02(4) 7_455 .
F7 K1 S2 72.33(4) . .
F7 K1 S2 107.67(4) 7_455 .
S1 K1 S2 111.120(19) . .
S1 K1 S2 68.880(19) 7_455 .
O1 K1 S2 114.02(4) . 7_455
O1 K1 S2 65.98(4) 7_455 7_455
F7 K1 S2 107.67(4) . 7_455
F7 K1 S2 72.33(4) 7_455 7_455
S1 K1 S2 68.879(19) . 7_455
S1 K1 S2 111.122(19) 7_455 7_455
S2 K1 S2 180.0 . 7_455
O1 K1 C18 136.25(6) . 7_455
O1 K1 C18 43.75(6) 7_455 7_455
F7 K1 C18 79.41(6) . 7_455
F7 K1 C18 100.59(6) 7_455 7_455
S1 K1 C18 148.57(5) . 7_455
S1 K1 C18 31.43(5) 7_455 7_455
S2 K1 C18 73.20(5) . 7_455
S2 K1 C18 106.80(5) 7_455 7_455
O1 K1 C21 136.77(6) . 7_455
O1 K1 C21 43.23(6) 7_455 7_455
F7 K1 C21 80.82(6) . 7_455
F7 K1 C21 99.18(6) 7_455 7_455
S1 K1 C21 74.33(5) . 7_455
S1 K1 C21 105.67(5) 7_455 7_455
S2 K1 C21 148.92(5) . 7_455
S2 K1 C21 31.08(5) 7_455 7_455
C18 K1 C21 86.92(6) 7_455 7_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.402(3) .
C1 C2 1.403(4) .
C1 B1 1.645(3) .
C2 C3 1.395(4) .
C2 H2 0.9500 .
C3 C4 1.382(4) .
C3 C7 1.488(4) .
C4 C5 1.384(4) .
C4 H4 0.9500 .
C5 C6 1.392(4) .
C5 C8 1.496(3) .
C6 H6 0.9500 .
C7 F2A 1.278(4) .
C7 F3B 1.290(5) .
C7 F3A 1.302(5) .
C7 F2B 1.306(6) .
C7 F1A 1.428(4) .
C7 F1B 1.460(6) .
C8 F6 1.335(3) .
C8 F4 1.343(3) .
C8 F5 1.343(3) .
C9 C10 1.403(3) .
C9 C14 1.403(4) .
C9 B1 1.645(3) .
C10 C11 1.396(4) .
C10 H10 0.9500 .
C11 C12 1.382(4) .
C11 C15 1.498(3) .
C12 C13 1.391(4) .
C12 H12 0.9500 .
C13 C14 1.393(4) .
C13 C16 1.497(4) .
C14 H14 0.9500 .
C15 F9 1.337(3) .
C15 F8 1.339(3) .
C15 F7 1.350(3) .
C16 F11 1.331(3) .
C16 F12 1.338(3) .
C16 F10 1.346(3) .
C17 C22 1.529(4) 7_455
C17 S1 1.811(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.519(4) .
C18 S1 1.814(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 O1 1.427(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 O1 1.431(3) .
C20 C21 1.516(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 S2 1.817(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C17 1.529(4) 7_455
C22 S2 1.813(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
B1 C1 1.645(3) 2
B1 C9 1.645(3) 2
O1 K1 2.6253(18) .
F7 K1 2.9589(19) .
S1 K1 3.0445(8) .
S2 K1 3.1399(8) .
K1 O1 2.6254(18) 7_455
K1 F7 2.9590(19) 7_455
K1 S1 3.0445(8) 7_455
K1 S2 3.1399(8) 7_455
K1 C18 3.476(3) 7_455
K1 C21 3.511(3) 7_455
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_4
C6 C1 C2 C3 1.1(4) . .
B1 C1 C2 C3 -178.1(2) . .
C1 C2 C3 C4 -1.2(4) . .
C1 C2 C3 C7 -179.3(2) . .
C2 C3 C4 C5 0.5(4) . .
C7 C3 C4 C5 178.6(2) . .
C3 C4 C5 C6 0.2(4) . .
C3 C4 C5 C8 -175.1(2) . .
C4 C5 C6 C1 -0.3(4) . .
C8 C5 C6 C1 175.1(2) . .
C2 C1 C6 C5 -0.4(4) . .
B1 C1 C6 C5 178.8(2) . .
C4 C3 C7 F2A 141.5(3) . .
C2 C3 C7 F2A -40.4(4) . .
C4 C3 C7 F3B -158.2(4) . .
C2 C3 C7 F3B 19.9(5) . .
C4 C3 C7 F3A 6.7(4) . .
C2 C3 C7 F3A -175.2(3) . .
C4 C3 C7 F2B -18.2(5) . .
C2 C3 C7 F2B 159.9(4) . .
C4 C3 C7 F1A -105.9(3) . .
C2 C3 C7 F1A 72.2(3) . .
C4 C3 C7 F1B 95.0(4) . .
C2 C3 C7 F1B -86.9(4) . .
C4 C5 C8 F6 -28.0(3) . .
C6 C5 C8 F6 156.5(2) . .
C4 C5 C8 F4 -149.2(2) . .
C6 C5 C8 F4 35.3(3) . .
C4 C5 C8 F5 91.9(3) . .
C6 C5 C8 F5 -83.5(3) . .
C14 C9 C10 C11 1.4(4) . .
B1 C9 C10 C11 -177.5(2) . .
C9 C10 C11 C12 0.6(4) . .
C9 C10 C11 C15 -176.1(2) . .
C10 C11 C12 C13 -1.6(4) . .
C15 C11 C12 C13 175.3(2) . .
C11 C12 C13 C14 0.4(4) . .
C11 C12 C13 C16 -177.3(2) . .
C12 C13 C14 C9 1.8(4) . .
C16 C13 C14 C9 179.5(2) . .
C10 C9 C14 C13 -2.6(4) . .
B1 C9 C14 C13 176.3(2) . .
C12 C11 C15 F9 160.8(2) . .
C10 C11 C15 F9 -22.3(3) . .
C12 C11 C15 F8 -78.4(3) . .
C10 C11 C15 F8 98.5(3) . .
C12 C11 C15 F7 40.3(3) . .
C10 C11 C15 F7 -142.8(2) . .
C12 C13 C16 F11 -157.7(2) . .
C14 C13 C16 F11 24.6(4) . .
C12 C13 C16 F12 -35.2(3) . .
C14 C13 C16 F12 147.1(3) . .
C12 C13 C16 F10 82.7(3) . .
C14 C13 C16 F10 -95.0(3) . .
S1 C18 C19 O1 64.8(3) . .
O1 C20 C21 S2 -68.1(3) . .
C6 C1 B1 C1 133.8(3) . 2
C2 C1 B1 C1 -47.02(18) . 2
C6 C1 B1 C9 13.1(3) . .
C2 C1 B1 C9 -167.7(2) . .
C6 C1 B1 C9 -105.8(2) . 2
C2 C1 B1 C9 73.4(3) . 2
C10 C9 B1 C1 110.2(2) . .
C14 C9 B1 C1 -68.7(3) . .
C10 C9 B1 C1 -9.1(3) . 2
C14 C9 B1 C1 172.0(2) . 2
C10 C9 B1 C9 -129.3(3) . 2
C14 C9 B1 C9 51.77(18) . 2
C18 C19 O1 C20 179.2(2) . .
C18 C19 O1 K1 -14.8(3) . .
C21 C20 O1 C19 -175.9(2) . .
C21 C20 O1 K1 18.2(3) . .
F9 C15 F7 K1 -42.4(3) . .
F8 C15 F7 K1 -155.36(14) . .
C11 C15 F7 K1 81.9(3) . .
C22 C17 S1 C18 56.4(2) 7_455 .
C22 C17 S1 K1 -36.3(2) 7_455 .
C19 C18 S1 C17 -179.72(19) . .
C19 C18 S1 K1 -68.87(18) . .
C17 C22 S2 C21 -57.9(2) 7_455 .
C17 C22 S2 K1 32.0(2) 7_455 .
C20 C21 S2 C22 176.2(2) . .
C20 C21 S2 K1 68.00(19) . .
