#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:44:30 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171231 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/62/7036252.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_7036252
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 Cs F24 O4 S2'
_chemical_formula_sum            'C44 H36 B Cs F24 O4 S2'
_chemical_formula_weight         1292.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.974(5)
_cell_length_b                   19.582(5)
_cell_length_c                   28.567(7)
_cell_measurement_reflns_used    18507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     10055(5)
_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 0.998
_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  0.0971
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            68140
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.984
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.625
_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    1.708
_exptl_crystal_description       rod
_exptl_crystal_F_000             5120
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2/hexane'
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         11507
_refine_ls_number_restraints     1406
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0604
_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)+(0.0522P)²+33.4561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6882
_reflns_number_total             11507
_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_database_code               7036252
_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   0.954
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6995(3) 0.2581(2) 0.82743(16) 0.0258(10) Uani 1 1 d . U . . .
C2 C 0.6393(3) 0.2548(3) 0.85814(17) 0.0302(11) Uani 1 1 d . U . . .
H2 H 0.6276 0.2939 0.8763 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5959(3) 0.1969(3) 0.86332(18) 0.0310(11) Uani 1 1 d . U . . .
C4 C 0.6096(3) 0.1391(3) 0.83674(17) 0.0309(11) Uani 1 1 d . U . . .
H4 H 0.5806 0.0989 0.8405 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6666(3) 0.1418(2) 0.80468(16) 0.0264(10) Uani 1 1 d . U . . .
C6 C 0.7107(3) 0.1995(2) 0.80033(17) 0.0268(10) Uani 1 1 d . U . . .
H6 H 0.7500 0.1993 0.7781 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5359(3) 0.1954(3) 0.8994(2) 0.0489(15) Uani 1 1 d D U . . .
C8 C 0.6779(3) 0.0822(3) 0.77295(19) 0.0350(12) Uani 1 1 d . U . . .
C9 C 0.8160(3) 0.3230(2) 0.78550(16) 0.0250(10) Uani 1 1 d . U . . .
C10 C 0.8721(3) 0.2731(2) 0.78957(17) 0.0269(10) Uani 1 1 d . U . . .
H10 H 0.8707 0.2428 0.8155 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9290(3) 0.2665(2) 0.75741(17) 0.0271(10) Uani 1 1 d . U . . .
C12 C 0.9333(3) 0.3094(2) 0.71892(17) 0.0297(11) Uani 1 1 d . U . . .
H12 H 0.9720 0.3046 0.6965 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8794(3) 0.3597(2) 0.71408(17) 0.0291(10) Uani 1 1 d . U . . .
C14 C 0.8220(3) 0.3664(2) 0.74652(17) 0.0280(10) Uani 1 1 d . U . . .
H14 H 0.7860 0.4013 0.7422 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9862(3) 0.2120(3) 0.76284(19) 0.0352(12) Uani 1 1 d . U . . .
C16 C 0.8847(3) 0.4075(3) 0.67378(19) 0.0384(11) Uani 1 1 d D U . . .
C17 C 0.7948(2) 0.3375(2) 0.87591(17) 0.0246(9) Uani 1 1 d . U . . .
C18 C 0.7845(3) 0.2973(3) 0.91549(18) 0.0318(11) Uani 1 1 d . U . . .
H18 H 0.7512 0.2597 0.9139 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8215(3) 0.3104(3) 0.95762(18) 0.0367(12) Uani 1 1 d . U . . .
C20 C 0.8710(3) 0.3640(3) 0.96151(18) 0.0340(11) Uani 1 1 d . U . . .
H20 H 0.8955 0.3733 0.9903 0.041 Uiso 1 1 calc R U . . .
C21 C 0.8840(3) 0.4038(3) 0.92235(17) 0.0300(10) Uani 1 1 d . U . . .
C22 C 0.8466(3) 0.3908(2) 0.88079(17) 0.0265(10) Uani 1 1 d . U . . .
H22 H 0.8564 0.4191 0.8545 0.032 Uiso 1 1 calc R U . . .
C23 C 0.8032(4) 0.2661(3) 0.9984(2) 0.0654(18) Uani 1 1 d D U . . .
C24 C 0.9358(3) 0.4627(3) 0.9261(2) 0.0397(13) Uani 1 1 d . U . . .
C25 C 0.6946(3) 0.3920(2) 0.81607(16) 0.0251(10) Uani 1 1 d . U . . .
C26 C 0.6867(3) 0.4479(2) 0.84603(17) 0.0269(10) Uani 1 1 d . U . . .
H26 H 0.7143 0.4488 0.8744 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6396(3) 0.5022(2) 0.83574(18) 0.0296(10) Uani 1 1 d . U . . .
C28 C 0.5991(3) 0.5042(2) 0.79460(18) 0.0297(11) Uani 1 1 d . U . . .
H28 H 0.5682 0.5422 0.7873 0.036 Uiso 1 1 calc R U . . .
C29 C 0.6050(3) 0.4491(3) 0.76422(18) 0.0300(10) Uani 1 1 d . U . . .
C30 C 0.6510(3) 0.3944(2) 0.77499(18) 0.0306(11) Uani 1 1 d . U . . .
H30 H 0.6533 0.3570 0.7539 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6322(3) 0.5612(3) 0.86836(19) 0.0381(13) Uani 1 1 d . U . . .
C32 C 0.5654(3) 0.4499(3) 0.7183(2) 0.0401(13) Uani 1 1 d . U . . .
B1 B 0.7507(3) 0.3274(3) 0.82583(19) 0.0265(11) Uani 1 1 d . U . . .
C33A C 0.7408(9) -0.0631(7) 0.5427(6) 0.065(3) Uani 0.580(4) 1 d . U P A 1
H33A H 0.7353 -0.0953 0.5692 0.078 Uiso 0.580(4) 1 calc R U P A 1
H33B H 0.7561 -0.0901 0.5149 0.078 Uiso 0.580(4) 1 calc R U P A 1
C34A C 0.8028(8) -0.0128(10) 0.5544(5) 0.062(4) Uani 0.580(4) 1 d . U P A 1
H34A H 0.8494 -0.0379 0.5610 0.074 Uiso 0.580(4) 1 calc R U P A 1
H34B H 0.8117 0.0177 0.5273 0.074 Uiso 0.580(4) 1 calc R U P A 1
C35A C 0.8465(8) 0.0661(7) 0.6076(5) 0.052(3) Uani 0.580(4) 1 d . U P A 1
H35A H 0.8609 0.0988 0.5828 0.062 Uiso 0.580(4) 1 calc R U P A 1
H35B H 0.8893 0.0362 0.6149 0.062 Uiso 0.580(4) 1 calc R U P A 1
C36A C 0.8192(8) 0.1021(6) 0.6502(5) 0.055(3) Uani 0.580(4) 1 d D U P A 1
H36A H 0.7922 0.0695 0.6705 0.066 Uiso 0.580(4) 1 calc R U P A 1
H36B H 0.8622 0.1202 0.6680 0.066 Uiso 0.580(4) 1 calc R U P A 1
C37A C 0.7911(7) 0.2234(5) 0.6527(6) 0.069(3) Uani 0.580(4) 1 d D U P A 1
H37A H 0.8422 0.2343 0.6421 0.083 Uiso 0.580(4) 1 calc R U P A 1
H37B H 0.7894 0.2262 0.6873 0.083 Uiso 0.580(4) 1 calc R U P A 1
C38A C 0.7349(7) 0.2734(6) 0.6310(5) 0.068(3) Uani 0.580(4) 1 d D U P A 1
H38A H 0.7296 0.2639 0.5971 0.081 Uiso 0.580(4) 1 calc R U P A 1
H38B H 0.7528 0.3208 0.6347 0.081 Uiso 0.580(4) 1 calc R U P A 1
C39A C 0.5885(10) 0.3142(8) 0.6206(5) 0.074(4) Uani 0.580(4) 1 d D U P A 1
H39A H 0.5387 0.3185 0.6351 0.089 Uiso 0.580(4) 1 calc R U P A 1
H39B H 0.6100 0.3606 0.6188 0.089 Uiso 0.580(4) 1 calc R U P A 1
C40A C 0.5778(13) 0.2881(7) 0.5706(5) 0.087(4) Uani 0.580(4) 1 d D U P A 1
H40A H 0.5448 0.3190 0.5527 0.104 Uiso 0.580(4) 1 calc R U P A 1
H40B H 0.6262 0.2846 0.5542 0.104 Uiso 0.580(4) 1 calc R U P A 1
C41A C 0.5045(9) 0.2002(9) 0.5359(5) 0.105(4) Uani 0.580(4) 1 d D U P A 1
H41A H 0.4789 0.2404 0.5225 0.126 Uiso 0.580(4) 1 calc R U P A 1
H41B H 0.4653 0.1687 0.5472 0.126 Uiso 0.580(4) 1 calc R U P A 1
C42A C 0.5443(10) 0.1651(7) 0.4967(5) 0.094(4) Uani 0.580(4) 1 d D U P A 1
H42A H 0.5087 0.1512 0.4721 0.113 Uiso 0.580(4) 1 calc R U P A 1
H42B H 0.5818 0.1959 0.4826 0.113 Uiso 0.580(4) 1 calc R U P A 1
C43A C 0.6154(9) 0.0832(8) 0.4760(5) 0.093(4) Uani 0.580(4) 1 d D U P A 1
H43A H 0.6309 0.1216 0.4557 0.112 Uiso 0.580(4) 1 calc R U P A 1
H43B H 0.5817 0.0532 0.4579 0.112 Uiso 0.580(4) 1 calc R U P A 1
C44A C 0.6832(8) 0.0432(8) 0.4923(4) 0.086(4) Uani 0.580(4) 1 d D U P A 1
H44A H 0.7178 0.0738 0.5092 0.103 Uiso 0.580(4) 1 calc R U P A 1
H44B H 0.7097 0.0239 0.4649 0.103 Uiso 0.580(4) 1 calc R U P A 1
O1A O 0.7821(4) 0.0267(4) 0.5941(2) 0.0409(15) Uani 0.580(4) 1 d . U P A 1
O2A O 0.7702(5) 0.1579(4) 0.6375(4) 0.064(2) Uani 0.580(4) 1 d D U P A 1
O3A O 0.5449(7) 0.2230(5) 0.5760(4) 0.085(3) Uani 0.580(4) 1 d D U P A 1
O4A O 0.5787(7) 0.1080(5) 0.5160(3) 0.075(3) Uani 0.580(4) 1 d D U P A 1
S1A S 0.6522(2) -0.02530(18) 0.53090(15) 0.0591(10) Uani 0.580(4) 1 d . U P A 1
S2A S 0.6467(2) 0.26340(16) 0.65959(11) 0.0589(9) Uani 0.580(4) 1 d . U P A 1
C33B C 0.8369(15) 0.0890(14) 0.6199(10) 0.090(5) Uani 0.420(4) 1 d D U P A 2
H33C H 0.8423 0.0423 0.6327 0.108 Uiso 0.420(4) 1 calc R U P A 2
H33D H 0.8873 0.1026 0.6095 0.108 Uiso 0.420(4) 1 calc R U P A 2
C34B C 0.8211(14) 0.1334(13) 0.6620(9) 0.110(6) Uani 0.420(4) 1 d D U P A 2
H34C H 0.8288 0.1063 0.6908 0.133 Uiso 0.420(4) 1 calc R U P A 2
H34D H 0.8570 0.1718 0.6624 0.133 Uiso 0.420(4) 1 calc R U P A 2
C35B C 0.7620(11) 0.2306(8) 0.6607(10) 0.095(5) Uani 0.420(4) 1 d D U P A 2
H35C H 0.7957 0.2402 0.6340 0.114 Uiso 0.420(4) 1 calc R U P A 2
H35D H 0.7883 0.2437 0.6897 0.114 Uiso 0.420(4) 1 calc R U P A 2
C36B C 0.6934(10) 0.2746(9) 0.6558(6) 0.073(4) Uani 0.420(4) 1 d D U P A 2
H36C H 0.6600 0.2670 0.6828 0.088 Uiso 0.420(4) 1 calc R U P A 2
H36D H 0.7079 0.3234 0.6554 0.088 Uiso 0.420(4) 1 calc R U P A 2
C37B C 0.5975(12) 0.3036(9) 0.6002(8) 0.074(5) Uani 0.420(4) 1 d D U P A 2
H37C H 0.6185 0.3489 0.5925 0.089 Uiso 0.420(4) 1 calc R U P A 2
H37D H 0.5620 0.3092 0.6265 0.089 Uiso 0.420(4) 1 calc R U P A 2
C38B C 0.5570(15) 0.2734(12) 0.5570(7) 0.064(4) Uani 0.420(4) 1 d D U P A 2
H38C H 0.5943 0.2528 0.5358 0.077 Uiso 0.420(4) 1 calc R U P A 2
H38D H 0.5321 0.3109 0.5398 0.077 Uiso 0.420(4) 1 calc R U P A 2
C39B C 0.4760(9) 0.1749(8) 0.5160(5) 0.054(3) Uani 0.420(4) 1 d D U P A 2
H39C H 0.4316 0.1455 0.5198 0.065 Uiso 0.420(4) 1 calc R U P A 2
H39D H 0.4613 0.2123 0.4946 0.065 Uiso 0.420(4) 1 calc R U P A 2
C40B C 0.5331(12) 0.1324(8) 0.4899(6) 0.079(4) Uani 0.420(4) 1 d D U P A 2
H40C H 0.5130 0.1165 0.4595 0.094 Uiso 0.420(4) 1 calc R U P A 2
H40D H 0.5790 0.1590 0.4842 0.094 Uiso 0.420(4) 1 calc R U P A 2
C41B C 0.5846(13) 0.0278(8) 0.4911(5) 0.075(4) Uani 0.420(4) 1 d D U P A 2
H41C H 0.6305 0.0475 0.4775 0.090 Uiso 0.420(4) 1 calc R U P A 2
H41D H 0.5520 0.0124 0.4652 0.090 Uiso 0.420(4) 1 calc R U P A 2
C42B C 0.6034(14) -0.0319(8) 0.5236(6) 0.074(4) Uani 0.420(4) 1 d D U P A 2
H42C H 0.5586 -0.0436 0.5420 0.089 Uiso 0.420(4) 1 calc R U P A 2
H42D H 0.6164 -0.0721 0.5043 0.089 Uiso 0.420(4) 1 calc R U P A 2
C43B C 0.7345(14) -0.0329(12) 0.5365(9) 0.082(5) Uani 0.420(4) 1 d D U P A 2
H43C H 0.7428 -0.0068 0.5073 0.098 Uiso 0.420(4) 1 calc R U P A 2
H43D H 0.7385 -0.0822 0.5293 0.098 Uiso 0.420(4) 1 calc R U P A 2
C44B C 0.7923(13) -0.0127(13) 0.5736(8) 0.068(5) Uani 0.420(4) 1 d D U P A 2
H44C H 0.8420 -0.0305 0.5650 0.082 Uiso 0.420(4) 1 calc R U P A 2
H44D H 0.7783 -0.0311 0.6046 0.082 Uiso 0.420(4) 1 calc R U P A 2
O1B O 0.7477(7) 0.1601(7) 0.6620(4) 0.067(3) Uani 0.420(4) 1 d D U P A 2
O2B O 0.6552(8) 0.2578(5) 0.6131(4) 0.079(3) Uani 0.420(4) 1 d D U P A 2
O3B O 0.5470(7) 0.0774(7) 0.5197(5) 0.059(3) Uani 0.420(4) 1 d D U P A 2
O4B O 0.6633(9) -0.0181(7) 0.5549(5) 0.071(3) Uani 0.420(4) 1 d . U P A 2
S1B S 0.7928(3) 0.0796(2) 0.57457(19) 0.0725(16) Uani 0.420(4) 1 d . U P A 2
S2B S 0.4925(3) 0.2131(2) 0.57111(15) 0.0478(11) Uani 0.420(4) 1 d . U P A 2
F1 F 0.5626(3) 0.1914(3) 0.94305(15) 0.0973(16) Uani 1 1 d . U . . .
F2 F 0.4947(2) 0.2507(2) 0.89938(15) 0.0764(13) Uani 1 1 d D U . . .
F3 F 0.4936(3) 0.1407(2) 0.8984(2) 0.0964(17) Uani 1 1 d . U . . .
F4 F 0.74818(19) 0.07555(16) 0.75825(13) 0.0505(9) Uani 1 1 d . U . . .
F5 F 0.63633(19) 0.08702(17) 0.73371(11) 0.0505(8) Uani 1 1 d . U . . .
F6 F 0.6596(2) 0.02284(15) 0.79229(12) 0.0546(9) Uani 1 1 d . U . . .
F7 F 1.05348(15) 0.23213(15) 0.74878(11) 0.0397(7) Uani 1 1 d . U . . .
F8 F 0.99341(19) 0.1898(2) 0.80685(12) 0.0615(11) Uani 1 1 d . U . . .
F9 F 0.96986(19) 0.15609(15) 0.73720(14) 0.0544(9) Uani 1 1 d . U . . .
F10A F 0.8220(3) 0.4421(3) 0.6655(2) 0.0533(16) Uani 0.862(9) 1 d . U P B 1
F11A F 0.9018(5) 0.3776(3) 0.63399(16) 0.083(2) Uani 0.862(9) 1 d . U P B 1
F12A F 0.9347(3) 0.4573(3) 0.68048(19) 0.070(2) Uani 0.862(9) 1 d . U P B 1
F13A F 0.7897(13) 0.2005(5) 0.9901(7) 0.080(4) Uani 0.55(4) 1 d D U P C 1
F14A F 0.7389(6) 0.2926(12) 1.0187(4) 0.070(4) Uani 0.55(4) 1 d D U P C 1
F15A F 0.8560(17) 0.270(3) 1.0333(14) 0.061(6) Uani 0.55(4) 1 d . U P C 1
F10B F 0.9508(14) 0.4077(17) 0.6544(10) 0.050(6) Uani 0.138(9) 1 d . U P B 2
F11B F 0.840(2) 0.4618(15) 0.676(2) 0.069(8) Uani 0.138(9) 1 d D U P B 2
F12B F 0.8490(17) 0.3778(13) 0.6377(7) 0.050(6) Uani 0.138(9) 1 d D U P B 2
F13B F 0.8204(17) 0.2002(5) 0.9859(8) 0.079(5) Uani 0.45(4) 1 d D U P C 2
F14B F 0.7330(6) 0.2617(16) 1.0122(7) 0.085(4) Uani 0.45(4) 1 d D U P C 2
F15B F 0.8449(19) 0.277(3) 1.0348(16) 0.053(5) Uani 0.45(4) 1 d . U P C 2
F16 F 0.9668(2) 0.4804(2) 0.88566(13) 0.0685(12) Uani 1 1 d . U . . .
F17 F 0.9919(2) 0.4522(2) 0.95566(15) 0.0773(13) Uani 1 1 d . U . . .
F18 F 0.9024(2) 0.51863(19) 0.94142(19) 0.0869(15) Uani 1 1 d . U . . .
F19 F 0.6810(3) 0.5610(2) 0.90296(15) 0.0844(15) Uani 1 1 d . U . . .
F20 F 0.5661(2) 0.5626(2) 0.88936(16) 0.0760(13) Uani 1 1 d . U . . .
F21 F 0.6402(3) 0.62093(17) 0.84813(14) 0.0743(13) Uani 1 1 d . U . . .
F22 F 0.5224(3) 0.5042(2) 0.71252(16) 0.0925(16) Uani 1 1 d . U . . .
F23 F 0.5249(2) 0.3950(2) 0.71085(13) 0.0705(12) Uani 1 1 d . U . . .
F24 F 0.6120(2) 0.4525(2) 0.68201(12) 0.0628(10) Uani 1 1 d . U . . .
Cs1 Cs 0.61565(2) 0.09572(2) 0.62138(2) 0.03757(11) Uani 1 1 d . U . . .
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'
Cs Cs -0.3680 2.1192 '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
C2 C1 C6 114.9(4) . .
C2 C1 B1 119.5(4) . .
C6 C1 B1 125.6(4) . .
C3 C2 C1 123.0(5) . .
C3 C2 H2 118.5 . .
C1 C2 H2 118.5 . .
C4 C3 C2 120.6(5) . .
C4 C3 C7 119.5(5) . .
C2 C3 C7 119.8(5) . .
C5 C4 C3 117.8(5) . .
C5 C4 H4 121.1 . .
C3 C4 H4 121.1 . .
C4 C5 C6 121.2(5) . .
C4 C5 C8 118.4(4) . .
C6 C5 C8 120.4(5) . .
C5 C6 C1 122.5(5) . .
C5 C6 H6 118.8 . .
C1 C6 H6 118.8 . .
F2 C7 F3 110.3(5) . .
F2 C7 F1 104.6(5) . .
F3 C7 F1 100.4(6) . .
F2 C7 C3 113.1(5) . .
F3 C7 C3 114.7(5) . .
F1 C7 C3 112.6(5) . .
F6 C8 F4 106.2(4) . .
F6 C8 F5 105.7(4) . .
F4 C8 F5 105.6(4) . .
F6 C8 C5 113.5(5) . .
F4 C8 C5 113.3(4) . .
F5 C8 C5 112.0(4) . .
C14 C9 C10 115.4(4) . .
C14 C9 B1 125.4(4) . .
C10 C9 B1 119.2(4) . .
C11 C10 C9 122.7(4) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C10 C11 C12 120.8(4) . .
C10 C11 C15 120.6(4) . .
C12 C11 C15 118.6(4) . .
C11 C12 C13 118.0(4) . .
C11 C12 H12 121.0 . .
C13 C12 H12 121.0 . .
C12 C13 C14 121.2(4) . .
C12 C13 C16 118.6(5) . .
C14 C13 C16 120.2(5) . .
C13 C14 C9 121.9(4) . .
C13 C14 H14 119.1 . .
C9 C14 H14 119.1 . .
F7 C15 F8 107.0(4) . .
F7 C15 F9 105.9(4) . .
F8 C15 F9 105.5(4) . .
F7 C15 C11 112.5(4) . .
F8 C15 C11 113.4(4) . .
F9 C15 C11 111.9(4) . .
F10B C16 F11B 124(2) . .
F11A C16 F10A 105.7(6) . .
F11A C16 F12A 106.9(6) . .
F10A C16 F12A 102.8(5) . .
F10B C16 F12B 96.3(19) . .
F11B C16 F12B 95(3) . .
F10B C16 C13 112.8(12) . .
F11A C16 C13 113.8(5) . .
F11B C16 C13 115(2) . .
F10A C16 C13 113.7(5) . .
F12A C16 C13 113.0(5) . .
F12B C16 C13 106.8(12) . .
C18 C17 C22 115.3(4) . .
C18 C17 B1 125.1(4) . .
C22 C17 B1 119.6(4) . .
C17 C18 C19 122.3(5) . .
C17 C18 H18 118.9 . .
C19 C18 H18 118.9 . .
C20 C19 C18 121.0(5) . .
C20 C19 C23 121.4(5) . .
C18 C19 C23 117.5(5) . .
C19 C20 C21 118.1(5) . .
C19 C20 H20 120.9 . .
C21 C20 H20 120.9 . .
C20 C21 C22 120.4(5) . .
C20 C21 C24 118.9(5) . .
C22 C21 C24 120.6(5) . .
C21 C22 C17 122.8(5) . .
C21 C22 H22 118.6 . .
C17 C22 H22 118.6 . .
F15B C23 F14B 109(2) . .
F15B C23 F13B 103(3) . .
F14B C23 F13B 103.4(10) . .
F13A C23 F15A 108(2) . .
F13A C23 F14A 106.5(8) . .
F15A C23 F14A 104.5(17) . .
F15B C23 C19 114(2) . .
F14B C23 C19 118.7(9) . .
F13A C23 C19 117.5(10) . .
F13B C23 C19 107.0(10) . .
F15A C23 C19 112.3(19) . .
F14A C23 C19 107.0(7) . .
F18 C24 F16 105.2(5) . .
F18 C24 F17 105.3(5) . .
F16 C24 F17 105.9(5) . .
F18 C24 C21 112.4(5) . .
F16 C24 C21 113.6(5) . .
F17 C24 C21 113.6(5) . .
C26 C25 C30 115.3(4) . .
C26 C25 B1 124.2(4) . .
C30 C25 B1 120.5(4) . .
C27 C26 C25 122.1(5) . .
C27 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C28 C27 C26 121.4(5) . .
C28 C27 C31 117.6(4) . .
C26 C27 C31 121.0(5) . .
C27 C28 C29 117.9(4) . .
C27 C28 H28 121.0 . .
C29 C28 H28 121.0 . .
C30 C29 C28 120.5(5) . .
C30 C29 C32 119.1(5) . .
C28 C29 C32 120.3(5) . .
C29 C30 C25 122.7(5) . .
C29 C30 H30 118.7 . .
C25 C30 H30 118.7 . .
F21 C31 F19 105.0(5) . .
F21 C31 F20 106.1(5) . .
F19 C31 F20 104.8(5) . .
F21 C31 C27 113.9(5) . .
F19 C31 C27 114.0(4) . .
F20 C31 C27 112.2(5) . .
F23 C32 F22 108.2(5) . .
F23 C32 F24 104.7(5) . .
F22 C32 F24 103.9(5) . .
F23 C32 C29 113.3(5) . .
F22 C32 C29 113.3(5) . .
F24 C32 C29 112.6(4) . .
C1 B1 C25 107.3(4) . .
C1 B1 C9 112.1(4) . .
C25 B1 C9 111.0(4) . .
C1 B1 C17 110.2(4) . .
C25 B1 C17 110.5(4) . .
C9 B1 C17 105.7(4) . .
C34A C33A S1A 115.1(11) . .
C34A C33A H33A 108.5 . .
S1A C33A H33A 108.5 . .
C34A C33A H33B 108.5 . .
S1A C33A H33B 108.5 . .
H33A C33A H33B 107.5 . .
O1A C34A C33A 109.6(11) . .
O1A C34A H34A 109.8 . .
C33A C34A H34A 109.8 . .
O1A C34A H34B 109.8 . .
C33A C34A H34B 109.8 . .
H34A C34A H34B 108.2 . .
O1A C35A C36A 102.0(10) . .
O1A C35A H35A 111.4 . .
C36A C35A H35A 111.4 . .
O1A C35A H35B 111.4 . .
C36A C35A H35B 111.4 . .
H35A C35A H35B 109.2 . .
O2A C36A C35A 110.7(10) . .
O2A C36A Cs1 51.5(6) . .
C35A C36A Cs1 97.2(7) . .
O2A C36A H36A 109.5 . .
C35A C36A H36A 109.5 . .
Cs1 C36A H36A 68.2 . .
O2A C36A H36B 109.5 . .
C35A C36A H36B 109.5 . .
Cs1 C36A H36B 152.2 . .
H36A C36A H36B 108.1 . .
O2A C37A C38A 106.3(10) . .
O2A C37A H37A 110.5 . .
C38A C37A H37A 110.5 . .
O2A C37A H37B 110.5 . .
C38A C37A H37B 110.5 . .
H37A C37A H37B 108.7 . .
C37A C38A S2A 109.1(9) . .
C37A C38A H38A 109.9 . .
S2A C38A H38A 109.9 . .
C37A C38A H38B 109.9 . .
S2A C38A H38B 109.9 . .
H38A C38A H38B 108.3 . .
C40A C39A S2A 117.4(11) . .
C40A C39A H39A 107.9 . .
S2A C39A H39A 107.9 . .
C40A C39A H39B 107.9 . .
S2A C39A H39B 107.9 . .
H39A C39A H39B 107.2 . .
O3A C40A C39A 104.6(12) . .
O3A C40A H40A 110.8 . .
C39A C40A H40A 110.8 . .
O3A C40A H40B 110.8 . .
C39A C40A H40B 110.8 . .
H40A C40A H40B 108.9 . .
O3A C41A C42A 120.1(13) . .
O3A C41A Cs1 51.6(6) . .
C42A C41A Cs1 89.0(8) . .
O3A C41A H41A 107.3 . .
C42A C41A H41A 107.3 . .
Cs1 C41A H41A 158.7 . .
O3A C41A H41B 107.3 . .
C42A C41A H41B 107.3 . .
Cs1 C41A H41B 80.2 . .
H41A C41A H41B 106.9 . .
O4A C42A C41A 106.5(12) . .
O4A C42A H42A 110.4 . .
C41A C42A H42A 110.4 . .
O4A C42A H42B 110.4 . .
C41A C42A H42B 110.4 . .
H42A C42A H42B 108.6 . .
O4A C43A C44A 107.8(11) . .
O4A C43A H43A 110.1 . .
C44A C43A H43A 110.1 . .
O4A C43A H43B 110.1 . .
C44A C43A H43B 110.1 . .
H43A C43A H43B 108.5 . .
C43A C44A S1A 108.5(10) . .
C43A C44A H44A 110.0 . .
S1A C44A H44A 110.0 . .
C43A C44A H44B 110.0 . .
S1A C44A H44B 110.0 . .
H44A C44A H44B 108.4 . .
C34A O1A C35A 107.1(9) . .
C34A O1A Cs1 129.3(7) . .
C35A O1A Cs1 115.8(7) . .
C37A O2A C36A 116.7(9) . .
C37A O2A Cs1 130.5(7) . .
C36A O2A Cs1 106.8(7) . .
C40A O3A C41A 114.1(13) . .
C40A O3A Cs1 127.0(10) . .
C41A O3A Cs1 107.1(8) . .
C42A O4A C43A 99.5(10) . .
C42A O4A Cs1 123.0(8) . .
C43A O4A Cs1 131.5(8) . .
C33A S1A C44A 98.4(8) . .
C33A S1A Cs1 107.6(5) . .
C44A S1A Cs1 90.3(4) . .
C38A S2A C39A 99.7(7) . .
C38A S2A Cs1 95.8(4) . .
C39A S2A Cs1 103.2(5) . .
C34B C33B S1B 130.2(19) . .
C34B C33B H33C 104.7 . .
S1B C33B H33C 104.7 . .
C34B C33B H33D 104.7 . .
S1B C33B H33D 104.7 . .
H33C C33B H33D 105.7 . .
O1B C34B C33B 112.7(19) . .
O1B C34B H34C 109.0 . .
C33B C34B H34C 109.0 . .
O1B C34B H34D 109.0 . .
C33B C34B H34D 109.0 . .
H34C C34B H34D 107.8 . .
O1B C35B C36B 114.5(16) . .
O1B C35B Cs1 38.5(8) . .
C36B C35B Cs1 79.0(10) . .
O1B C35B H35C 108.6 . .
C36B C35B H35C 108.6 . .
Cs1 C35B H35C 108.7 . .
O1B C35B H35D 108.6 . .
C36B C35B H35D 108.6 . .
Cs1 C35B H35D 137.8 . .
H35C C35B H35D 107.6 . .
O2B C36B C35B 109.7(16) . .
O2B C36B Cs1 53.8(8) . .
C35B C36B Cs1 78.6(10) . .
O2B C36B H36C 109.7 . .
C35B C36B H36C 109.7 . .
Cs1 C36B H36C 81.0 . .
O2B C36B H36D 109.7 . .
C35B C36B H36D 109.7 . .
Cs1 C36B H36D 163.5 . .
H36C C36B H36D 108.2 . .
O2B C37B C38B 108.0(15) . .
O2B C37B H37C 110.1 . .
C38B C37B H37C 110.1 . .
O2B C37B H37D 110.1 . .
C38B C37B H37D 110.1 . .
H37C C37B H37D 108.4 . .
C37B C38B S2B 113.3(16) . .
C37B C38B H38C 108.9 . .
S2B C38B H38C 108.9 . .
C37B C38B H38D 108.9 . .
S2B C38B H38D 108.9 . .
H38C C38B H38D 107.7 . .
C40B C39B S2B 123.8(13) . .
C40B C39B H39C 106.4 . .
S2B C39B H39C 106.4 . .
C40B C39B H39D 106.4 . .
S2B C39B H39D 106.4 . .
H39C C39B H39D 106.5 . .
O3B C40B C39B 104.1(13) . .
O3B C40B H40C 110.9 . .
C39B C40B H40C 110.9 . .
O3B C40B H40D 110.9 . .
C39B C40B H40D 110.9 . .
H40C C40B H40D 109.0 . .
O3B C41B C42B 105.9(14) . .
O3B C41B H41C 110.6 . .
C42B C41B H41C 110.6 . .
O3B C41B H41D 110.6 . .
C42B C41B H41D 110.6 . .
H41C C41B H41D 108.7 . .
O4B C42B C41B 113.8(16) . .
O4B C42B Cs1 50.4(8) . .
C41B C42B Cs1 87.5(9) . .
O4B C42B H42C 108.8 . .
C41B C42B H42C 108.8 . .
Cs1 C42B H42C 78.8 . .
O4B C42B H42D 108.8 . .
C41B C42B H42D 108.8 . .
Cs1 C42B H42D 158.5 . .
H42C C42B H42D 107.7 . .
O4B C43B C44B 108(2) . .
O4B C43B H43C 110.2 . .
C44B C43B H43C 110.2 . .
O4B C43B H43D 110.2 . .
C44B C43B H43D 110.2 . .
H43C C43B H43D 108.5 . .
C43B C44B S1B 105.8(16) . .
C43B C44B H44C 110.6 . .
S1B C44B H44C 110.6 . .
C43B C44B H44D 110.6 . .
S1B C44B H44D 110.6 . .
H44C C44B H44D 108.7 . .
C35B O1B C34B 101.0(14) . .
C35B O1B Cs1 124.1(11) . .
C34B O1B Cs1 126.6(12) . .
C37B O2B C36B 115.1(12) . .
C37B O2B Cs1 118.3(11) . .
C36B O2B Cs1 105.4(9) . .
C40B O3B C41B 104.9(12) . .
C40B O3B Cs1 122.8(11) . .
C41B O3B Cs1 114.4(9) . .
C43B O4B C42B 114.2(17) . .
C43B O4B Cs1 129.5(12) . .
C42B O4B Cs1 108.5(11) . .
C33B S1B C44B 97.8(13) . .
C33B S1B Cs1 98.0(11) . .
C44B S1B Cs1 95.3(8) . .
C38B S2B C39B 101.4(8) . .
C38B S2B Cs1 97.0(9) . .
C39B S2B Cs1 101.2(5) . .
C8 F5 Cs1 153.0(3) . .
C15 F8 Cs1 141.0(3) . 6_657
C16 F10A Cs1 103.5(4) . 8_765
C16 F12A Cs1 109.8(3) . 8_765
C16 F11B Cs1 119(3) . 8_765
C31 F20 Cs1 146.6(4) . 3_656
O1B Cs1 O4B 109.5(4) . .
O2A Cs1 O3A 96.7(3) . .
O2A Cs1 O4A 108.0(3) . .
O3A Cs1 O4A 55.9(3) . .
O1B Cs1 F11B 87.6(6) . 8_755
O4B Cs1 F11B 68.2(10) . 8_755
O1B Cs1 O3B 136.6(4) . .
O4B Cs1 O3B 57.2(4) . .
F11B Cs1 O3B 117.1(8) 8_755 .
O1B Cs1 F5 62.4(3) . .
O4B Cs1 F5 123.1(3) . .
O2A Cs1 F5 76.6(2) . .
O3A Cs1 F5 120.4(2) . .
O4A Cs1 F5 174.0(2) . .
F11B Cs1 F5 55.7(9) 8_755 .
O3B Cs1 F5 161.1(3) . .
O1B Cs1 O2B 55.4(4) . .
O4B Cs1 O2B 127.2(4) . .
F11B Cs1 O2B 142.3(6) 8_755 .
O3B Cs1 O2B 97.4(3) . .
F5 Cs1 O2B 95.63(18) . .
O2A Cs1 F12A 119.6(2) . 8_755
O3A Cs1 F12A 139.6(3) . 8_755
O4A Cs1 F12A 120.0(2) . 8_755
F5 Cs1 F12A 58.92(13) . 8_755
O1B Cs1 F20 155.7(3) . 3_646
O4B Cs1 F20 94.4(3) . 3_646
O2A Cs1 F20 167.21(18) . 3_646
O3A Cs1 F20 73.5(2) . 3_646
O4A Cs1 F20 73.5(3) . 3_646
F11B Cs1 F20 97.5(5) 8_755 3_646
O3B Cs1 F20 61.0(3) . 3_646
F5 Cs1 F20 101.13(10) . 3_646
O2B Cs1 F20 113.3(3) . 3_646
F12A Cs1 F20 67.79(11) 8_755 3_646
O2A Cs1 O1A 52.5(2) . .
O3A Cs1 O1A 126.3(3) . .
O4A Cs1 O1A 89.8(3) . .
F5 Cs1 O1A 96.08(13) . .
F12A Cs1 O1A 91.84(13) 8_755 .
F20 Cs1 O1A 140.10(15) 3_646 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.394(7) .
C1 C6 1.399(6) .
C1 B1 1.638(7) .
C2 C3 1.385(7) .
C2 H2 0.9500 .
C3 C4 1.384(7) .
C3 C7 1.492(8) .
C4 C5 1.375(7) .
C4 H4 0.9500 .
C5 C6 1.386(7) .
C5 C8 1.492(7) .
C6 H6 0.9500 .
C7 F2 1.311(6) .
C7 F3 1.314(7) .
C7 F1 1.339(8) .
C8 F6 1.328(6) .
C8 F4 1.338(6) .
C8 F5 1.350(6) .
C9 C14 1.405(7) .
C9 C10 1.409(6) .
C9 B1 1.646(7) .
C10 C11 1.381(7) .
C10 H10 0.9500 .
C11 C12 1.386(7) .
C11 C15 1.491(7) .
C12 C13 1.388(7) .
C12 H12 0.9500 .
C13 C14 1.393(7) .
C13 C16 1.487(7) .
C14 H14 0.9500 .
C15 F7 1.333(6) .
C15 F8 1.337(6) .
C15 F9 1.350(6) .
C16 F10B 1.31(3) .
C16 F11A 1.315(7) .
C16 F11B 1.332(10) .
C16 F10A 1.336(7) .
C16 F12A 1.340(7) .
C16 F12B 1.346(10) .
C17 C18 1.389(7) .
C17 C22 1.406(6) .
C17 B1 1.648(7) .
C18 C19 1.398(7) .
C18 H18 0.9500 .
C19 C20 1.381(7) .
C19 C23 1.491(8) .
C20 C21 1.383(7) .
C20 H20 0.9500 .
C21 C22 1.388(7) .
C21 C24 1.487(7) .
C22 H22 0.9500 .
C23 F15B 1.30(4) .
C23 F14B 1.323(9) .
C23 F13A 1.328(9) .
C23 F13B 1.375(9) .
C23 F15A 1.38(3) .
C23 F14A 1.392(8) .
C24 F18 1.323(6) .
C24 F16 1.329(7) .
C24 F17 1.330(7) .
C25 C26 1.396(6) .
C25 C30 1.412(7) .
C25 B1 1.643(7) .
C26 C27 1.392(7) .
C26 H26 0.9500 .
C27 C28 1.383(7) .
C27 C31 1.489(7) .
C28 C29 1.390(7) .
C28 H28 0.9500 .
C29 C30 1.388(7) .
C29 C32 1.493(7) .
C30 H30 0.9500 .
C31 F21 1.313(6) .
C31 F19 1.322(7) .
C31 F20 1.330(7) .
C32 F23 1.316(6) .
C32 F22 1.325(6) .
C32 F24 1.333(7) .
C33A C34A 1.52(2) .
C33A S1A 1.789(17) .
C33A H33A 0.9900 .
C33A H33B 0.9900 .
C34A O1A 1.423(16) .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C35A O1A 1.443(16) .
C35A C36A 1.489(17) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A O2A 1.449(9) .
C36A Cs1 3.753(12) .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C37A O2A 1.406(9) .
C37A C38A 1.537(9) .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
C38A S2A 1.795(12) .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
C39A C40A 1.527(9) .
C39A S2A 1.824(15) .
C39A H39A 0.9900 .
C39A H39B 0.9900 .
C40A O3A 1.414(9) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C41A O3A 1.428(9) .
C41A C42A 1.497(10) .
C41A Cs1 3.759(13) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C42A O4A 1.391(9) .
C42A H42A 0.9900 .
C42A H42B 0.9900 .
C43A O4A 1.405(18) .
C43A C44A 1.521(9) .
C43A H43A 0.9900 .
C43A H43B 0.9900 .
C44A S1A 1.824(14) .
C44A H44A 0.9900 .
C44A H44B 0.9900 .
O1A Cs1 3.374(7) .
O2A Cs1 3.068(9) .
O3A Cs1 3.083(9) .
O4A Cs1 3.092(9) .
S1A Cs1 3.568(4) .
S2A Cs1 3.505(3) .
C33B C34B 1.512(10) .
C33B S1B 1.53(3) .
C33B H33C 0.9900 .
C33B H33D 0.9900 .
C34B O1B 1.42(2) .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C35B O1B 1.406(10) .
C35B C36B 1.510(10) .
C35B Cs1 3.893(19) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36B O2B 1.438(9) .
C36B Cs1 3.898(16) .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37B O2B 1.420(10) .
C37B C38B 1.550(10) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
C38B S2B 1.70(2) .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
C39B C40B 1.517(10) .
C39B S2B 1.769(16) .
C39B H39C 0.9900 .
C39B H39D 0.9900 .
C40B O3B 1.397(10) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C41B O3B 1.44(2) .
C41B C42B 1.530(10) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42B O4B 1.43(2) .
C42B Cs1 3.755(18) .
C42B H42C 0.9900 .
C42B H42D 0.9900 .
C43B O4B 1.41(3) .
C43B C44B 1.535(10) .
C43B H43C 0.9900 .
C43B H43D 0.9900 .
C44B S1B 1.81(3) .
C44B H44C 0.9900 .
C44B H44D 0.9900 .
O1B Cs1 2.927(12) .
O2B Cs1 3.262(11) .
O3B Cs1 3.175(12) .
O4B Cs1 3.050(13) .
S1B Cs1 3.468(5) .
S2B Cs1 3.500(4) .
F5 Cs1 3.235(3) .
F8 Cs1 3.525(3) 6_657
F10A Cs1 3.448(7) 8_765
F12A Cs1 3.319(4) 8_765
F11B Cs1 3.15(4) 8_765
F20 Cs1 3.345(4) 3_656
Cs1 F11B 3.15(4) 8_755
Cs1 F12A 3.319(4) 8_755
Cs1 F20 3.345(4) 3_646
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_4
C6 C1 C2 C3 3.0(7) .
B1 C1 C2 C3 -176.5(5) .
C1 C2 C3 C4 -1.6(8) .
C1 C2 C3 C7 175.5(5) .
C2 C3 C4 C5 -1.2(7) .
C7 C3 C4 C5 -178.4(5) .
C3 C4 C5 C6 2.4(7) .
C3 C4 C5 C8 -174.8(5) .
C4 C5 C6 C1 -0.9(7) .
C8 C5 C6 C1 176.3(4) .
C2 C1 C6 C5 -1.8(7) .
B1 C1 C6 C5 177.7(4) .
C4 C3 C7 F2 -136.6(5) .
C2 C3 C7 F2 46.2(7) .
C4 C3 C7 F3 -8.9(8) .
C2 C3 C7 F3 173.9(5) .
C4 C3 C7 F1 105.1(6) .
C2 C3 C7 F1 -72.1(7) .
C4 C5 C8 F6 -31.9(7) .
C6 C5 C8 F6 150.8(5) .
C4 C5 C8 F4 -153.2(5) .
C6 C5 C8 F4 29.6(7) .
C4 C5 C8 F5 87.6(6) .
C6 C5 C8 F5 -89.6(6) .
C14 C9 C10 C11 -0.5(7) .
B1 C9 C10 C11 -179.5(4) .
C9 C10 C11 C12 -0.2(7) .
C9 C10 C11 C15 -178.9(5) .
C10 C11 C12 C13 0.9(7) .
C15 C11 C12 C13 179.6(5) .
C11 C12 C13 C14 -0.9(7) .
C11 C12 C13 C16 178.1(5) .
C12 C13 C14 C9 0.1(7) .
C16 C13 C14 C9 -178.8(5) .
C10 C9 C14 C13 0.6(7) .
B1 C9 C14 C13 179.5(4) .
C10 C11 C15 F7 -144.8(5) .
C12 C11 C15 F7 36.5(7) .
C10 C11 C15 F8 -23.1(7) .
C12 C11 C15 F8 158.2(5) .
C10 C11 C15 F9 96.1(6) .
C12 C11 C15 F9 -82.6(6) .
C12 C13 C16 F10B -17.1(18) .
C14 C13 C16 F10B 161.9(18) .
C12 C13 C16 F11A 43.1(8) .
C14 C13 C16 F11A -137.9(6) .
C12 C13 C16 F11B -168(2) .
C14 C13 C16 F11B 11(3) .
C12 C13 C16 F10A 164.2(5) .
C14 C13 C16 F10A -16.9(7) .
C12 C13 C16 F12A -79.1(6) .
C14 C13 C16 F12A 99.8(6) .
C12 C13 C16 F12B 87.5(17) .
C14 C13 C16 F12B -93.6(17) .
C22 C17 C18 C19 1.8(7) .
B1 C17 C18 C19 -177.2(5) .
C17 C18 C19 C20 -0.7(8) .
C17 C18 C19 C23 177.0(5) .
C18 C19 C20 C21 -1.0(8) .
C23 C19 C20 C21 -178.6(5) .
C19 C20 C21 C22 1.5(7) .
C19 C20 C21 C24 178.6(5) .
C20 C21 C22 C17 -0.3(7) .
C24 C21 C22 C17 -177.4(4) .
C18 C17 C22 C21 -1.3(7) .
B1 C17 C22 C21 177.8(4) .
C20 C19 C23 F15B -9(3) .
C18 C19 C23 F15B 174(2) .
C20 C19 C23 F14B 121.4(17) .
C18 C19 C23 F14B -56.3(17) .
C20 C19 C23 F13A -145.8(13) .
C18 C19 C23 F13A 36.5(13) .
C20 C19 C23 F13B -122.3(14) .
C18 C19 C23 F13B 60.0(14) .
C20 C19 C23 F15A -19(2) .
C18 C19 C23 F15A 163(2) .
C20 C19 C23 F14A 94.7(11) .
C18 C19 C23 F14A -83.0(11) .
C20 C21 C24 F18 -85.6(6) .
C22 C21 C24 F18 91.5(6) .
C20 C21 C24 F16 155.0(5) .
C22 C21 C24 F16 -27.9(7) .
C20 C21 C24 F17 33.8(7) .
C22 C21 C24 F17 -149.1(5) .
C30 C25 C26 C27 -0.6(7) .
B1 C25 C26 C27 178.6(4) .
C25 C26 C27 C28 -1.3(7) .
C25 C26 C27 C31 180.0(5) .
C26 C27 C28 C29 2.0(7) .
C31 C27 C28 C29 -179.3(5) .
C27 C28 C29 C30 -0.8(7) .
C27 C28 C29 C32 -177.1(5) .
C28 C29 C30 C25 -1.1(8) .
C32 C29 C30 C25 175.2(5) .
C26 C25 C30 C29 1.8(7) .
B1 C25 C30 C29 -177.4(4) .
C28 C27 C31 F21 -49.2(7) .
C26 C27 C31 F21 129.6(5) .
C28 C27 C31 F19 -169.7(5) .
C26 C27 C31 F19 9.1(7) .
C28 C27 C31 F20 71.4(6) .
C26 C27 C31 F20 -109.8(6) .
C30 C29 C32 F23 55.2(7) .
C28 C29 C32 F23 -128.5(5) .
C30 C29 C32 F22 179.0(5) .
C28 C29 C32 F22 -4.7(7) .
C30 C29 C32 F24 -63.4(6) .
C28 C29 C32 F24 112.9(5) .
C2 C1 B1 C25 -54.8(6) .
C6 C1 B1 C25 125.7(5) .
C2 C1 B1 C9 -176.9(4) .
C6 C1 B1 C9 3.6(7) .
C2 C1 B1 C17 65.6(5) .
C6 C1 B1 C17 -113.9(5) .
C26 C25 B1 C1 120.9(5) .
C30 C25 B1 C1 -59.9(6) .
C26 C25 B1 C9 -116.2(5) .
C30 C25 B1 C9 63.0(6) .
C26 C25 B1 C17 0.8(6) .
C30 C25 B1 C17 179.9(4) .
C14 C9 B1 C1 117.4(5) .
C10 C9 B1 C1 -63.7(6) .
C14 C9 B1 C25 -2.6(7) .
C10 C9 B1 C25 176.2(4) .
C14 C9 B1 C17 -122.5(5) .
C10 C9 B1 C17 56.4(5) .
C18 C17 B1 C1 -6.1(6) .
C22 C17 B1 C1 174.9(4) .
C18 C17 B1 C25 112.3(5) .
C22 C17 B1 C25 -66.7(5) .
C18 C17 B1 C9 -127.5(5) .
C22 C17 B1 C9 53.5(5) .
S1A C33A C34A O1A 58.2(18) .
O1A C35A C36A O2A -75.7(13) .
O1A C35A C36A Cs1 -24.3(9) .
O2A C37A C38A S2A 71.6(13) .
S2A C39A C40A O3A 60(2) .
O3A C41A C42A O4A 58(2) .
Cs1 C41A C42A O4A 15.1(13) .
O4A C43A C44A S1A 58.1(14) .
C33A C34A O1A C35A 171.8(13) .
C33A C34A O1A Cs1 -41.0(19) .
C36A C35A O1A C34A -177.5(11) .
C36A C35A O1A Cs1 30.3(11) .
C38A C37A O2A C36A 174.6(12) .
C38A C37A O2A Cs1 -36.5(17) .
C35A C36A O2A C37A -121.7(13) .
Cs1 C36A O2A C37A 155.7(14) .
C35A C36A O2A Cs1 82.6(12) .
C39A C40A O3A C41A 157.2(14) .
C39A C40A O3A Cs1 -65.1(18) .
C42A C41A O3A C40A 84.7(19) .
Cs1 C41A O3A C40A 145.8(15) .
C42A C41A O3A Cs1 -61.0(17) .
C41A C42A O4A C43A -177.6(14) .
C41A C42A O4A Cs1 -22.1(18) .
C44A C43A O4A C42A 153.4(13) .
C44A C43A O4A Cs1 1.2(19) .
C34A C33A S1A C44A 45.5(14) .
C34A C33A S1A Cs1 -47.6(14) .
C43A C44A S1A C33A 178.7(10) .
C43A C44A S1A Cs1 -73.5(9) .
C37A C38A S2A C39A -169.5(9) .
C37A C38A S2A Cs1 -64.9(9) .
C40A C39A S2A C38A 65.9(16) .
C40A C39A S2A Cs1 -32.4(16) .
S1B C33B C34B O1B 13(4) .
O1B C35B C36B O2B -60(3) .
Cs1 C35B C36B O2B -44.6(14) .
O1B C35B C36B Cs1 -15.4(18) .
O2B C37B C38B S2B 82(2) .
S2B C39B C40B O3B 61.7(19) .
O3B C41B C42B O4B -74(2) .
O3B C41B C42B Cs1 -29.9(14) .
O4B C43B C44B S1B -72(2) .
C36B C35B O1B C34B 175(2) .
Cs1 C35B O1B C34B 149.8(19) .
C36B C35B O1B Cs1 25(3) .
C33B C34B O1B C35B -119(3) .
C33B C34B O1B Cs1 30(3) .
C38B C37B O2B C36B -173.6(18) .
C38B C37B O2B Cs1 -48(2) .
C35B C36B O2B C37B -169.3(19) .
Cs1 C36B O2B C37B 132.2(19) .
C35B C36B O2B Cs1 58.5(17) .
C39B C40B O3B C41B 164.9(15) .
C39B C40B O3B Cs1 -62.2(18) .
C42B C41B O3B C40B 177.7(17) .
C42B C41B O3B Cs1 40.3(18) .
C44B C43B O4B C42B 177.7(17) .
C44B C43B O4B Cs1 33(3) .
C41B C42B O4B C43B -88(2) .
Cs1 C42B O4B C43B -152.4(19) .
C41B C42B O4B Cs1 64.7(19) .
C34B C33B S1B C44B -131(3) .
C34B C33B S1B Cs1 -35(3) .
C43B C44B S1B C33B 167(2) .
C43B C44B S1B Cs1 68.1(18) .
C37B C38B S2B C39B -165.4(17) .
C37B C38B S2B Cs1 -62.5(19) .
C40B C39B S2B C38B 67.9(16) .
C40B C39B S2B Cs1 -31.7(13) .
F6 C8 F5 Cs1 -115.7(6) .
F4 C8 F5 Cs1 -3.4(8) .
C5 C8 F5 Cs1 120.3(6) .
F7 C15 F8 Cs1 -39.7(7) 6_657
F9 C15 F8 Cs1 72.7(6) 6_657
C11 C15 F8 Cs1 -164.4(3) 6_657
F10B C16 F10A Cs1 -30(2) 8_765
F11A C16 F10A Cs1 -85.9(5) 8_765
F11B C16 F10A Cs1 49(6) 8_765
F12A C16 F10A Cs1 26.0(5) 8_765
F12B C16 F10A Cs1 -110.7(12) 8_765
C13 C16 F10A Cs1 148.5(4) 8_765
F10B C16 F12A Cs1 105.9(14) 8_765
F11A C16 F12A Cs1 82.9(5) 8_765
F11B C16 F12A Cs1 -38(2) 8_765
F10A C16 F12A Cs1 -28.1(5) 8_765
F12B C16 F12A Cs1 48(2) 8_765
C13 C16 F12A Cs1 -151.1(4) 8_765
F10B C16 F11B Cs1 8(4) 8_765
F11A C16 F11B Cs1 -59(3) 8_765
F10A C16 F11B Cs1 -113(7) 8_765
F12A C16 F11B Cs1 44(2) 8_765
F12B C16 F11B Cs1 -94(3) 8_765
C13 C16 F11B Cs1 154.8(16) 8_765
F21 C31 F20 Cs1 50.4(8) 3_656
F19 C31 F20 Cs1 161.2(4) 3_656
C27 C31 F20 Cs1 -74.6(7) 3_656
