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#$Date: 2024-12-16 19:33:52 +0200 (Mon, 16 Dec 2024) $
#$Revision: 296876 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130513.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_7130513
loop_
_publ_author_name
'Tan, Qingfa'
'Chen, Qianping'
'Zhu, Zitong'
'Liu, Xiaohua'
_publ_section_title
;
 Asymmetric organocatalytic sulfenylation for the construction of a
 diheteroatom-bearing tetrasubstituted carbon centre
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03443C
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C23 H20 F N O3 S'
_chemical_formula_sum            'C23 H20 F N O3 S'
_chemical_formula_weight         409.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.615(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   18.3227(8)
_cell_length_b                   6.1273(3)
_cell_length_c                   54.463(2)
_cell_measurement_reflns_used    9273
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.27
_cell_measurement_theta_min      3.25
_cell_volume                     6108.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            61872
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.377
_diffrn_reflns_theta_min         2.414
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4914
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_description       rod
_exptl_crystal_F_000             2568
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: EA, Hexane'
_exptl_crystal_size_max          0.777
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
; 
 Flack x determined using 4927 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.031(11)
_refine_ls_extinction_coef       0.00193(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1604
_refine_ls_number_reflns         21322
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1087P)²+1.0901P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2070
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.916
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                15316
_reflns_number_total             21322
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03443c2.cif
_cod_data_source_block           lzj020
_cod_depositor_comments
;

2024-12-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C138 H120 F6 N6 O18 S6'
_cod_original_formula_weight         2456.75
_cod_original_formula_moiety         '6(C23 H20 F N O3 S)'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7130513
_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   0.352
_shelx_estimated_absorpt_t_max   0.862
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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
S1A S 0.78572(9) -0.0814(3) 0.78735(3) 0.0262(4) Uani 1 1 d . . . . .
F1A F 0.6928(2) 0.2487(6) 0.78358(6) 0.0235(7) Uani 1 1 d . . . . .
O1A O 0.7092(3) 0.0095(8) 0.84158(8) 0.0329(11) Uani 1 1 d . . . . .
O2A O 0.6539(3) -0.2855(9) 0.79438(12) 0.0423(13) Uani 1 1 d . . . . .
O3A O 1.0098(3) 0.6171(12) 0.79239(11) 0.0518(16) Uani 1 1 d . . . . .
N1A N 0.7505(3) 0.3382(9) 0.82856(9) 0.0246(11) Uani 1 1 d D . . . .
H1NA H 0.746(6) 0.437(14) 0.8164(14) 0.06(3) Uiso 1 1 d D . . . .
C1A C 0.7220(3) 0.1389(11) 0.82543(10) 0.0226(12) Uani 1 1 d . . . . .
C2A C 0.7079(4) 0.0660(11) 0.79855(10) 0.0244(13) Uani 1 1 d . . . . .
C3A C 0.6422(3) -0.0914(11) 0.79716(11) 0.0231(12) Uani 1 1 d . . . . .
C11A C 0.7823(4) 0.4293(12) 0.85059(11) 0.0250(13) Uani 1 1 d . . . . .
C12A C 0.8205(4) 0.6244(12) 0.84864(12) 0.0311(14) Uani 1 1 d . . . . .
H12A H 0.824445 0.690514 0.832978 0.037 Uiso 1 1 calc R U . . .
C13A C 0.8526(5) 0.7225(13) 0.86906(13) 0.0379(17) Uani 1 1 d . . . . .
H13A H 0.877662 0.856922 0.867296 0.045 Uiso 1 1 calc R U . . .
C14A C 0.8493(4) 0.6293(15) 0.89228(12) 0.0376(17) Uani 1 1 d . . . . .
C15A C 0.8116(4) 0.4321(14) 0.89412(12) 0.0366(17) Uani 1 1 d . . . . .
H15A H 0.808714 0.365611 0.909798 0.044 Uiso 1 1 calc R U . . .
C16A C 0.7780(4) 0.3295(14) 0.87366(12) 0.0324(15) Uani 1 1 d . . . . .
H16A H 0.752893 0.195159 0.875345 0.039 Uiso 1 1 calc R U . . .
C17A C 0.8866(5) 0.7340(19) 0.91437(15) 0.057(3) Uani 1 1 d . . . . .
H17A H 0.875412 0.651646 0.929152 0.085 Uiso 1 1 calc R U . . .
H17B H 0.869340 0.884494 0.915906 0.085 Uiso 1 1 calc R U . . .
H17C H 0.939578 0.734215 0.912471 0.085 Uiso 1 1 calc R U . . .
C21A C 0.8519(4) 0.1288(12) 0.78856(11) 0.0256(13) Uani 1 1 d . . . . .
C22A C 0.8562(4) 0.2737(14) 0.76907(12) 0.0326(15) Uani 1 1 d . . . . .
H22A H 0.823584 0.257853 0.755116 0.039 Uiso 1 1 calc R U . . .
C23A C 0.9075(5) 0.4420(15) 0.76959(14) 0.0401(18) Uani 1 1 d . . . . .
H23A H 0.908982 0.542573 0.756351 0.048 Uiso 1 1 calc R U . . .
C24A C 0.9568(4) 0.4607(14) 0.78988(13) 0.0368(17) Uani 1 1 d . . . . .
C25A C 0.9543(4) 0.3093(15) 0.80924(13) 0.0371(17) Uani 1 1 d . . . . .
H25A H 0.988396 0.319593 0.822854 0.045 Uiso 1 1 calc R U . . .
C26A C 0.9025(4) 0.1462(14) 0.80853(12) 0.0342(16) Uani 1 1 d . . . . .
H26A H 0.901154 0.044590 0.821678 0.041 Uiso 1 1 calc R U . . .
C27A C 1.0133(5) 0.7759(16) 0.77316(18) 0.053(2) Uani 1 1 d . . . . .
H27A H 1.049065 0.888516 0.777989 0.080 Uiso 1 1 calc R U . . .
H27B H 0.965111 0.843173 0.770273 0.080 Uiso 1 1 calc R U . . .
H27C H 1.027966 0.704466 0.758059 0.080 Uiso 1 1 calc R U . . .
C31A C 0.5674(3) -0.0044(11) 0.80008(10) 0.0219(12) Uani 1 1 d . . . . .
C32A C 0.5529(4) 0.2091(11) 0.80725(11) 0.0271(13) Uani 1 1 d . . . . .
H32A H 0.591580 0.312079 0.808995 0.033 Uiso 1 1 calc R U . . .
C33A C 0.4819(4) 0.2710(12) 0.81182(12) 0.0326(15) Uani 1 1 d . . . . .
H33A H 0.472092 0.416559 0.816673 0.039 Uiso 1 1 calc R U . . .
C34A C 0.4250(4) 0.1206(14) 0.80932(13) 0.0351(16) Uani 1 1 d . . . . .
H34A H 0.376543 0.163240 0.812564 0.042 Uiso 1 1 calc R U . . .
C35A C 0.4394(4) -0.0920(14) 0.80208(13) 0.0341(16) Uani 1 1 d . . . . .
H35A H 0.400576 -0.194437 0.800328 0.041 Uiso 1 1 calc R U . . .
C36A C 0.5102(4) -0.1553(11) 0.79740(11) 0.0273(14) Uani 1 1 d . . . . .
H36A H 0.519787 -0.300655 0.792391 0.033 Uiso 1 1 calc R U . . .
S1B S 0.23124(9) 0.4276(3) 0.87927(3) 0.0285(4) Uani 1 1 d . . . . .
F1B F 0.3219(2) 0.7620(6) 0.88392(6) 0.0267(8) Uani 1 1 d . . . . .
O1B O 0.3130(3) 0.5151(8) 0.82618(8) 0.0301(10) Uani 1 1 d . . . . .
O2B O 0.3650(3) 0.2289(9) 0.87452(10) 0.0374(12) Uani 1 1 d . . . . .
O3B O 0.0023(3) 1.1015(11) 0.86396(11) 0.0470(14) Uani 1 1 d . . . . .
N1B N 0.2685(3) 0.8452(9) 0.83831(9) 0.0249(11) Uani 1 1 d D . . . .
H1NB H 0.264(7) 0.946(15) 0.8502(16) 0.07(3) Uiso 1 1 d D . . . .
C1B C 0.2979(3) 0.6455(10) 0.84193(10) 0.0206(12) Uani 1 1 d . . . . .
C2B C 0.3103(3) 0.5786(10) 0.86897(10) 0.0213(12) Uani 1 1 d . . . . .
C3B C 0.3760(3) 0.4237(10) 0.87165(10) 0.0216(12) Uani 1 1 d . . . . .
C11B C 0.2363(3) 0.9310(11) 0.81605(11) 0.0233(12) Uani 1 1 d . . . . .
C12B C 0.2388(4) 0.8217(13) 0.79359(12) 0.0308(15) Uani 1 1 d . . . . .
H12B H 0.262607 0.684591 0.792465 0.037 Uiso 1 1 calc R U . . .
C13B C 0.2052(4) 0.9198(15) 0.77276(12) 0.0372(17) Uani 1 1 d . . . . .
H13B H 0.206201 0.846170 0.757427 0.045 Uiso 1 1 calc R U . . .
C14B C 0.1707(4) 1.1194(13) 0.77375(12) 0.0339(16) Uani 1 1 d . . . . .
C15B C 0.1687(5) 1.2252(13) 0.79645(13) 0.0368(16) Uani 1 1 d . . . . .
H15B H 0.144770 1.362080 0.797655 0.044 Uiso 1 1 calc R U . . .
C16B C 0.2018(4) 1.1291(12) 0.81728(12) 0.0328(15) Uani 1 1 d . . . . .
H16B H 0.200460 1.202153 0.832635 0.039 Uiso 1 1 calc R U . . .
C17B C 0.1340(5) 1.2237(16) 0.75111(15) 0.051(2) Uani 1 1 d . . . . .
H17D H 0.150726 1.374952 0.749699 0.076 Uiso 1 1 calc R U . . .
H17E H 0.080931 1.221564 0.752555 0.076 Uiso 1 1 calc R U . . .
H17F H 0.146792 1.141872 0.736446 0.076 Uiso 1 1 calc R U . . .
C21B C 0.1634(4) 0.6297(12) 0.87499(11) 0.0282(14) Uani 1 1 d . . . . .
C22B C 0.1165(4) 0.6336(14) 0.85397(12) 0.0344(15) Uani 1 1 d . . . . .
H22B H 0.121280 0.525346 0.841668 0.041 Uiso 1 1 calc R U . . .
C23B C 0.0631(4) 0.7928(14) 0.85079(12) 0.0343(16) Uani 1 1 d . . . . .
H23B H 0.031637 0.793302 0.836427 0.041 Uiso 1 1 calc R U . . .
C24B C 0.0557(4) 0.9525(13) 0.86883(13) 0.0341(15) Uani 1 1 d . . . . .
C25B C 0.1017(5) 0.9546(16) 0.88993(13) 0.0413(18) Uani 1 1 d . . . . .
H25B H 0.097458 1.064943 0.902039 0.050 Uiso 1 1 calc R U . . .
C26B C 0.1548(4) 0.7888(14) 0.89285(11) 0.0323(15) Uani 1 1 d . . . . .
H26B H 0.185464 0.785712 0.907388 0.039 Uiso 1 1 calc R U . . .
C27B C -0.0088(5) 1.2672(17) 0.88236(19) 0.056(2) Uani 1 1 d . . . . .
H27D H -0.047100 1.368183 0.876369 0.084 Uiso 1 1 calc R U . . .
H27E H 0.036783 1.347776 0.885620 0.084 Uiso 1 1 calc R U . . .
H27F H -0.023686 1.197710 0.897553 0.084 Uiso 1 1 calc R U . . .
C31B C 0.4520(4) 0.5110(11) 0.87014(10) 0.0227(13) Uani 1 1 d . . . . .
C32B C 0.5091(4) 0.3637(12) 0.87450(12) 0.0292(14) Uani 1 1 d . . . . .
H32B H 0.499388 0.219433 0.879829 0.035 Uiso 1 1 calc R U . . .
C33B C 0.5810(4) 0.4302(14) 0.87097(13) 0.0354(16) Uani 1 1 d . . . . .
H33B H 0.620110 0.330314 0.873799 0.042 Uiso 1 1 calc R U . . .
C34B C 0.5951(4) 0.6396(13) 0.86341(12) 0.0322(15) Uani 1 1 d . . . . .
H34B H 0.643999 0.681644 0.860654 0.039 Uiso 1 1 calc R U . . .
C35B C 0.5394(4) 0.7899(12) 0.85975(11) 0.0287(14) Uani 1 1 d . . . . .
H35B H 0.550088 0.934797 0.854852 0.034 Uiso 1 1 calc R U . . .
C36B C 0.4669(4) 0.7276(11) 0.86329(11) 0.0243(12) Uani 1 1 d . . . . .
H36B H 0.428340 0.830370 0.861087 0.029 Uiso 1 1 calc R U . . .
S1C S 0.27853(9) -0.2304(3) 0.95202(3) 0.0272(4) Uani 1 1 d . . . . .
F1C F 0.1902(2) 0.1076(6) 0.94663(6) 0.0261(8) Uani 1 1 d . . . . .
O1C O 0.1975(3) -0.1367(9) 1.00459(8) 0.0330(11) Uani 1 1 d . . . . .
O2C O 0.1426(3) -0.4210(9) 0.95710(11) 0.0415(13) Uani 1 1 d . . . . .
O3C O 0.5071(4) 0.4508(12) 0.96402(11) 0.0507(15) Uani 1 1 d . . . . .
N1C N 0.2392(3) 0.1959(9) 0.99242(9) 0.0245(11) Uani 1 1 d D . . . .
H1NC H 0.250(5) 0.279(14) 0.9797(12) 0.04(3) Uiso 1 1 d D . . . .
C1C C 0.2118(3) -0.0025(11) 0.98883(10) 0.0217(12) Uani 1 1 d . . . . .
C2C C 0.2002(4) -0.0767(10) 0.96181(10) 0.0236(13) Uani 1 1 d . . . . .
C3C C 0.1323(4) -0.2247(11) 0.96011(11) 0.0235(13) Uani 1 1 d . . . . .
C11C C 0.2697(4) 0.2827(11) 1.01511(10) 0.0237(12) Uani 1 1 d . . . . .
C12C C 0.2611(4) 0.1835(14) 1.03758(13) 0.0372(17) Uani 1 1 d . . . . .
H12C H 0.234892 0.050341 1.038672 0.045 Uiso 1 1 calc R U . . .
C13C C 0.2918(5) 0.2837(16) 1.05868(12) 0.0408(18) Uani 1 1 d . . . . .
H13C H 0.285702 0.216888 1.074192 0.049 Uiso 1 1 calc R U . . .
C14C C 0.3308(5) 0.4767(14) 1.05775(13) 0.0366(16) Uani 1 1 d . . . . .
C15C C 0.3381(5) 0.5732(13) 1.03489(14) 0.0428(18) Uani 1 1 d . . . . .
H15C H 0.363879 0.707031 1.033708 0.051 Uiso 1 1 calc R U . . .
C16C C 0.3081(5) 0.4761(12) 1.01389(12) 0.0365(17) Uani 1 1 d . . . . .
H16C H 0.314048 0.543142 0.998383 0.044 Uiso 1 1 calc R U . . .
C17C C 0.3645(6) 0.5830(18) 1.08071(15) 0.054(2) Uani 1 1 d . . . . .
H17G H 0.417891 0.573507 1.080476 0.082 Uiso 1 1 calc R U . . .
H17H H 0.347706 0.507659 1.095278 0.082 Uiso 1 1 calc R U . . .
H17I H 0.349833 0.736704 1.081208 0.082 Uiso 1 1 calc R U . . .
C21C C 0.3469(4) -0.0271(12) 0.95502(11) 0.0274(13) Uani 1 1 d . . . . .
C22C C 0.3923(4) -0.0137(13) 0.97616(12) 0.0334(15) Uani 1 1 d . . . . .
H22C H 0.386421 -0.114991 0.989128 0.040 Uiso 1 1 calc R U . . .
C23C C 0.4460(4) 0.1457(14) 0.97858(13) 0.0371(16) Uani 1 1 d . . . . .
H23C H 0.476997 0.151753 0.993019 0.044 Uiso 1 1 calc R U . . .
C24C C 0.4543(4) 0.2967(14) 0.95978(14) 0.0373(16) Uani 1 1 d . . . . .
C25C C 0.4096(5) 0.2812(16) 0.93826(13) 0.0411(19) Uani 1 1 d . . . . .
H25C H 0.415811 0.380667 0.925136 0.049 Uiso 1 1 calc R U . . .
C26C C 0.3567(4) 0.1212(14) 0.93615(11) 0.0347(16) Uani 1 1 d . . . . .
H26C H 0.326438 0.112238 0.921547 0.042 Uiso 1 1 calc R U . . .
C27C C 0.5164(6) 0.6100(16) 0.94537(18) 0.055(2) Uani 1 1 d . . . . .
H27G H 0.553446 0.716137 0.951055 0.083 Uiso 1 1 calc R U . . .
H27H H 0.469939 0.685328 0.941786 0.083 Uiso 1 1 calc R U . . .
H27I H 0.532211 0.538148 0.930443 0.083 Uiso 1 1 calc R U . . .
C31C C 0.0585(4) -0.1343(11) 0.96361(11) 0.0236(12) Uani 1 1 d . . . . .
C32C C 0.0368(4) 0.0824(12) 0.95786(14) 0.0335(15) Uani 1 1 d . . . . .
H32C H 0.070664 0.183270 0.951633 0.040 Uiso 1 1 calc R U . . .
C33C C -0.0348(5) 0.1451(13) 0.96144(16) 0.0407(17) Uani 1 1 d . . . . .
H33C H -0.049656 0.289594 0.957329 0.049 Uiso 1 1 calc R U . . .
C34C C -0.0853(4) 0.0012(15) 0.97094(14) 0.0400(18) Uani 1 1 d . . . . .
H34C H -0.134107 0.046502 0.973263 0.048 Uiso 1 1 calc R U . . .
C35C C -0.0629(4) -0.2106(15) 0.97696(12) 0.0392(17) Uani 1 1 d . . . . .
H35C H -0.096338 -0.309744 0.983744 0.047 Uiso 1 1 calc R U . . .
C36C C 0.0075(4) -0.2765(13) 0.97313(11) 0.0324(15) Uani 1 1 d . . . . .
H36C H 0.021617 -0.422012 0.977052 0.039 Uiso 1 1 calc R U . . .
S1D S 0.26786(9) 0.0842(3) 0.61811(3) 0.0293(4) Uani 1 1 d . . . . .
F1D F 0.1749(2) 0.4124(6) 0.61417(6) 0.0264(8) Uani 1 1 d . . . . .
O1D O 0.1906(3) 0.1707(8) 0.67208(8) 0.0311(11) Uani 1 1 d . . . . .
O2D O 0.1356(3) -0.1218(9) 0.62447(10) 0.0376(12) Uani 1 1 d . . . . .
O3D O 0.4987(3) 0.7472(12) 0.63587(12) 0.0519(15) Uani 1 1 d . . . . .
N1D N 0.2312(3) 0.5009(9) 0.65905(9) 0.0234(11) Uani 1 1 d D . . . .
H1ND H 0.237(6) 0.575(17) 0.6448(12) 0.06(3) Uiso 1 1 d D . . . .
C1D C 0.2034(4) 0.3007(11) 0.65586(10) 0.0236(13) Uani 1 1 d . . . . .
C2D C 0.1890(4) 0.2288(10) 0.62901(10) 0.0219(12) Uani 1 1 d . . . . .
C3D C 0.1241(4) 0.0735(11) 0.62729(10) 0.0230(13) Uani 1 1 d . . . . .
C11D C 0.2654(3) 0.5912(12) 0.68071(10) 0.0244(13) Uani 1 1 d . . . . .
C12D C 0.3007(4) 0.7877(13) 0.67864(13) 0.0352(16) Uani 1 1 d . . . . .
H12D H 0.300983 0.857395 0.663067 0.042 Uiso 1 1 calc R U . . .
C13D C 0.3358(4) 0.8862(14) 0.69879(14) 0.0380(17) Uani 1 1 d . . . . .
H13D H 0.359637 1.022380 0.696880 0.046 Uiso 1 1 calc R U . . .
C14D C 0.3363(4) 0.7869(15) 0.72199(13) 0.0377(17) Uani 1 1 d . . . . .
C15D C 0.3014(4) 0.5870(16) 0.72377(11) 0.0387(17) Uani 1 1 d . . . . .
H15D H 0.301900 0.515846 0.739280 0.046 Uiso 1 1 calc R U . . .
C16D C 0.2654(4) 0.4862(14) 0.70358(12) 0.0332(15) Uani 1 1 d . . . . .
H16D H 0.241479 0.349805 0.705336 0.040 Uiso 1 1 calc R U . . .
C17D C 0.3760(5) 0.892(2) 0.74378(15) 0.060(3) Uani 1 1 d . . . . .
H17J H 0.426205 0.925709 0.739640 0.089 Uiso 1 1 calc R U . . .
H17K H 0.376623 0.791422 0.757787 0.089 Uiso 1 1 calc R U . . .
H17L H 0.350805 1.026805 0.748071 0.089 Uiso 1 1 calc R U . . .
C21D C 0.3373(4) 0.2848(13) 0.62306(11) 0.0303(14) Uani 1 1 d . . . . .
C22D C 0.3456(4) 0.4497(15) 0.60566(13) 0.0360(16) Uani 1 1 d . . . . .
H22D H 0.314514 0.452921 0.591220 0.043 Uiso 1 1 calc R U . . .
C23D C 0.3992(5) 0.6091(15) 0.60934(14) 0.0424(18) Uani 1 1 d . . . . .
H23D H 0.404310 0.722104 0.597603 0.051 Uiso 1 1 calc R U . . .
C24D C 0.4450(4) 0.6009(15) 0.63039(14) 0.0367(16) Uani 1 1 d . . . . .
C25D C 0.4371(4) 0.4351(16) 0.64768(14) 0.0426(18) Uani 1 1 d . . . . .
H25D H 0.468539 0.429765 0.662032 0.051 Uiso 1 1 calc R U . . .
C26D C 0.3836(4) 0.2796(15) 0.64382(13) 0.0378(16) Uani 1 1 d . . . . .
H26D H 0.378398 0.167037 0.655604 0.045 Uiso 1 1 calc R U . . .
C27D C 0.5123(6) 0.9155(18) 0.6184(2) 0.063(3) Uani 1 1 d . . . . .
H27J H 0.550445 1.013517 0.625113 0.094 Uiso 1 1 calc R U . . .
H27K H 0.467371 0.998674 0.614830 0.094 Uiso 1 1 calc R U . . .
H27L H 0.528491 0.849384 0.603143 0.094 Uiso 1 1 calc R U . . .
C31D C 0.0494(3) 0.1607(11) 0.62988(10) 0.0215(12) Uani 1 1 d . . . . .
C32D C -0.0084(4) 0.0117(11) 0.62613(11) 0.0278(14) Uani 1 1 d . . . . .
H32D H 0.001359 -0.132848 0.620898 0.033 Uiso 1 1 calc R U . . .
C33D C -0.0800(4) 0.0756(13) 0.63008(12) 0.0320(15) Uani 1 1 d . . . . .
H33D H -0.118931 -0.025100 0.627357 0.038 Uiso 1 1 calc R U . . .
C34D C -0.0942(4) 0.2835(13) 0.63789(12) 0.0319(14) Uani 1 1 d . . . . .
H34D H -0.142968 0.325639 0.640753 0.038 Uiso 1 1 calc R U . . .
C35D C -0.0372(4) 0.4342(11) 0.64169(11) 0.0288(14) Uani 1 1 d . . . . .
H35D H -0.047181 0.577869 0.647169 0.035 Uiso 1 1 calc R U . . .
C36D C 0.0340(4) 0.3714(12) 0.63734(11) 0.0283(14) Uani 1 1 d . . . . .
H36D H 0.072618 0.474121 0.639522 0.034 Uiso 1 1 calc R U . . .
S1E S 0.22068(9) 0.4161(3) 0.54688(3) 0.0276(4) Uani 1 1 d . . . . .
F1E F 0.3087(2) 0.7526(6) 0.55236(6) 0.0256(8) Uani 1 1 d . . . . .
O1E O 0.3023(3) 0.5108(9) 0.49437(8) 0.0353(12) Uani 1 1 d . . . . .
O2E O 0.3567(3) 0.2254(9) 0.54162(12) 0.0435(13) Uani 1 1 d . . . . .
O3E O -0.0082(3) 1.0967(12) 0.53591(11) 0.0484(15) Uani 1 1 d . . . . .
N1E N 0.2599(3) 0.8407(9) 0.50658(9) 0.0253(11) Uani 1 1 d D . . . .
H1NE H 0.258(5) 0.927(13) 0.5198(11) 0.04(2) Uiso 1 1 d D . . . .
C1E C 0.2875(4) 0.6432(11) 0.51005(10) 0.0236(13) Uani 1 1 d . . . . .
C2E C 0.2993(4) 0.5703(11) 0.53699(10) 0.0232(12) Uani 1 1 d . . . . .
C3E C 0.3664(4) 0.4210(11) 0.53889(11) 0.0257(13) Uani 1 1 d . . . . .
C11E C 0.2303(3) 0.9293(12) 0.48382(11) 0.0242(13) Uani 1 1 d . . . . .
C12E C 0.2379(4) 0.8288(14) 0.46123(12) 0.0363(17) Uani 1 1 d . . . . .
H12E H 0.263604 0.694718 0.460071 0.044 Uiso 1 1 calc R U . . .
C13E C 0.2070(5) 0.9295(16) 0.44027(12) 0.0412(19) Uani 1 1 d . . . . .
H13E H 0.212101 0.861234 0.424782 0.049 Uiso 1 1 calc R U . . .
C14E C 0.1693(4) 1.1233(14) 0.44106(12) 0.0367(17) Uani 1 1 d . . . . .
C15E C 0.1608(5) 1.2180(13) 0.46399(14) 0.0435(19) Uani 1 1 d . . . . .
H15E H 0.133643 1.349216 0.465216 0.052 Uiso 1 1 calc R U . . .
C16E C 0.1917(5) 1.1225(13) 0.48501(13) 0.0374(17) Uani 1 1 d . . . . .
H16E H 0.186304 1.190634 0.500491 0.045 Uiso 1 1 calc R U . . .
C17E C 0.1349(6) 1.2267(19) 0.41831(15) 0.057(3) Uani 1 1 d . . . . .
H17M H 0.148887 1.144893 0.403801 0.086 Uiso 1 1 calc R U . . .
H17N H 0.151715 1.377961 0.417072 0.086 Uiso 1 1 calc R U . . .
H17O H 0.081588 1.224666 0.419240 0.086 Uiso 1 1 calc R U . . .
C21E C 0.1520(4) 0.6193(12) 0.54413(11) 0.0277(14) Uani 1 1 d . . . . .
C22E C 0.1426(4) 0.7660(14) 0.56326(12) 0.0334(15) Uani 1 1 d . . . . .
H22E H 0.172693 0.754470 0.577883 0.040 Uiso 1 1 calc R U . . .
C23E C 0.0896(4) 0.9299(15) 0.56124(13) 0.0392(18) Uani 1 1 d . . . . .
H23E H 0.083997 1.031031 0.574240 0.047 Uiso 1 1 calc R U . . .
C24E C 0.0458(4) 0.9421(13) 0.54006(13) 0.0323(15) Uani 1 1 d . . . . .
C25E C 0.0530(4) 0.7956(15) 0.52081(13) 0.0384(17) Uani 1 1 d . . . . .
H25E H 0.021795 0.805067 0.506424 0.046 Uiso 1 1 calc R U . . .
C26E C 0.1063(4) 0.6359(14) 0.52296(12) 0.0358(16) Uani 1 1 d . . . . .
H26E H 0.111963 0.535999 0.509837 0.043 Uiso 1 1 calc R U . . .
C27E C -0.0165(6) 1.2564(17) 0.55464(18) 0.056(2) Uani 1 1 d . . . . .
H27M H -0.029698 1.184085 0.569862 0.084 Uiso 1 1 calc R U . . .
H27N H -0.055191 1.359163 0.549420 0.084 Uiso 1 1 calc R U . . .
H27O H 0.029526 1.335669 0.557489 0.084 Uiso 1 1 calc R U . . .
C31E C 0.4416(4) 0.5105(12) 0.53579(11) 0.0270(14) Uani 1 1 d . . . . .
C32E C 0.4919(4) 0.3670(14) 0.52690(12) 0.0339(16) Uani 1 1 d . . . . .
H32E H 0.477796 0.221182 0.523128 0.041 Uiso 1 1 calc R U . . .
C33E C 0.5630(4) 0.4342(16) 0.52341(12) 0.0417(19) Uani 1 1 d . . . . .
H33E H 0.596940 0.335057 0.516912 0.050 Uiso 1 1 calc R U . . .
C34E C 0.5846(4) 0.6443(15) 0.52932(14) 0.0402(18) Uani 1 1 d . . . . .
H34E H 0.633576 0.688866 0.527125 0.048 Uiso 1 1 calc R U . . .
C35E C 0.5343(5) 0.7914(15) 0.53854(16) 0.0446(19) Uani 1 1 d . . . . .
H35E H 0.549375 0.935526 0.542718 0.054 Uiso 1 1 calc R U . . .
C36E C 0.4617(4) 0.7274(14) 0.54166(14) 0.0374(16) Uani 1 1 d . . . . .
H36E H 0.427034 0.827577 0.547577 0.045 Uiso 1 1 calc R U . . .
S1F S 0.72251(10) -0.4271(3) 0.71332(3) 0.0307(4) Uani 1 1 d . . . . .
F1F F 0.8149(2) -0.0965(7) 0.71671(6) 0.0279(8) Uani 1 1 d . . . . .
O1F O 0.7973(3) -0.3376(8) 0.65879(8) 0.0335(11) Uani 1 1 d . . . . .
O2F O 0.8543(3) -0.6290(9) 0.70564(10) 0.0381(12) Uani 1 1 d . . . . .
O3F O 0.4961(4) 0.2609(13) 0.70827(13) 0.0569(17) Uani 1 1 d . . . . .
N1F N 0.7543(3) -0.0088(10) 0.67200(9) 0.0266(11) Uani 1 1 d D . . . .
H1NF H 0.747(5) 0.066(13) 0.6861(10) 0.03(2) Uiso 1 1 d D . . . .
C1F C 0.7844(3) -0.2088(11) 0.67497(10) 0.0218(12) Uani 1 1 d . . . . .
C2F C 0.7997(4) -0.2802(11) 0.70184(10) 0.0227(12) Uani 1 1 d . . . . .
C3F C 0.8656(4) -0.4323(12) 0.70312(11) 0.0266(14) Uani 1 1 d . . . . .
C11F C 0.7218(3) 0.0803(12) 0.64991(10) 0.0236(12) Uani 1 1 d . . . . .
C12F C 0.6847(4) 0.2762(12) 0.65192(12) 0.0338(15) Uani 1 1 d . . . . .
H12F H 0.682835 0.343964 0.667570 0.041 Uiso 1 1 calc R U . . .
C13F C 0.6507(5) 0.3749(13) 0.63185(14) 0.0379(16) Uani 1 1 d . . . . .
H13F H 0.625656 0.509179 0.633734 0.045 Uiso 1 1 calc R U . . .
C14F C 0.6528(4) 0.2777(14) 0.60860(13) 0.0355(16) Uani 1 1 d . . . . .
C15F C 0.6899(4) 0.0819(14) 0.60681(12) 0.0350(16) Uani 1 1 d . . . . .
H15F H 0.692157 0.014955 0.591127 0.042 Uiso 1 1 calc R U . . .
C16F C 0.7242(4) -0.0213(13) 0.62710(11) 0.0295(14) Uani 1 1 d . . . . .
H16F H 0.748501 -0.157087 0.625372 0.035 Uiso 1 1 calc R U . . .
C17F C 0.6135(6) 0.378(2) 0.58650(15) 0.059(3) Uani 1 1 d . . . . .
H17P H 0.560812 0.379001 0.588891 0.089 Uiso 1 1 calc R U . . .
H17Q H 0.623528 0.292956 0.571814 0.089 Uiso 1 1 calc R U . . .
H17R H 0.630597 0.528419 0.584413 0.089 Uiso 1 1 calc R U . . .
C21F C 0.6553(4) -0.2204(14) 0.71174(11) 0.0329(15) Uani 1 1 d . . . . .
C22F C 0.6027(4) -0.2067(15) 0.69237(13) 0.0397(17) Uani 1 1 d . . . . .
H22F H 0.603586 -0.309467 0.679320 0.048 Uiso 1 1 calc R U . . .
C23F C 0.5503(5) -0.0495(18) 0.69182(14) 0.048(2) Uani 1 1 d . . . . .
H23F H 0.514297 -0.044605 0.678713 0.057 Uiso 1 1 calc R U . . .
C24F C 0.5498(4) 0.1034(16) 0.71051(15) 0.0418(18) Uani 1 1 d . . . . .
C25F C 0.6011(4) 0.1003(16) 0.72992(14) 0.0412(18) Uani 1 1 d . . . . .
H25F H 0.600848 0.207475 0.742525 0.049 Uiso 1 1 calc R U . . .
C26F C 0.6533(4) -0.0659(15) 0.73038(12) 0.0367(17) Uani 1 1 d . . . . .
H26F H 0.688365 -0.073446 0.743756 0.044 Uiso 1 1 calc R U . . .
C27F C 0.4929(6) 0.422(2) 0.7273(2) 0.068(3) Uani 1 1 d . . . . .
H27P H 0.452399 0.522569 0.723465 0.102 Uiso 1 1 calc R U . . .
H27Q H 0.538904 0.503478 0.728481 0.102 Uiso 1 1 calc R U . . .
H27R H 0.485105 0.349606 0.743044 0.102 Uiso 1 1 calc R U . . .
C31F C 0.9416(4) -0.3459(11) 0.70101(10) 0.0215(12) Uani 1 1 d . . . . .
C32F C 0.9552(4) -0.1328(11) 0.69356(11) 0.0270(13) Uani 1 1 d . . . . .
H32F H 0.916195 -0.031882 0.691109 0.032 Uiso 1 1 calc R U . . .
C33F C 1.0268(4) -0.0698(11) 0.68977(11) 0.0294(14) Uani 1 1 d . . . . .
H33F H 1.036655 0.074077 0.684336 0.035 Uiso 1 1 calc R U . . .
C34F C 1.0840(4) -0.2168(14) 0.69390(12) 0.0325(15) Uani 1 1 d . . . . .
H34F H 1.132714 -0.172587 0.691308 0.039 Uiso 1 1 calc R U . . .
C35F C 1.0701(4) -0.4273(14) 0.70177(12) 0.0334(15) Uani 1 1 d . . . . .
H35F H 1.109232 -0.527072 0.704738 0.040 Uiso 1 1 calc R U . . .
C36F C 0.9984(4) -0.4914(11) 0.70528(12) 0.0290(14) Uani 1 1 d . . . . .
H36F H 0.988515 -0.635567 0.710631 0.035 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C21A S1A C2A 100.0(3) . . ?
C24A O3A C27A 117.2(7) . . ?
C1A N1A C11A 127.5(5) . . ?
C1A N1A H1NA 120(8) . . ?
C11A N1A H1NA 112(8) . . ?
O1A C1A N1A 126.2(6) . . ?
O1A C1A C2A 118.0(6) . . ?
N1A C1A C2A 115.7(5) . . ?
F1A C2A C3A 109.7(5) . . ?
F1A C2A C1A 109.9(5) . . ?
C3A C2A C1A 109.0(5) . . ?
F1A C2A S1A 109.8(4) . . ?
C3A C2A S1A 107.2(4) . . ?
C1A C2A S1A 111.3(4) . . ?
O2A C3A C31A 122.1(6) . . ?
O2A C3A C2A 118.4(6) . . ?
C31A C3A C2A 119.5(6) . . ?
C12A C11A C16A 119.4(6) . . ?
C12A C11A N1A 117.4(6) . . ?
C16A C11A N1A 123.2(7) . . ?
C13A C12A C11A 120.9(7) . . ?
C13A C12A H12A 119.6 . . ?
C11A C12A H12A 119.6 . . ?
C12A C13A C14A 121.5(8) . . ?
C12A C13A H13A 119.3 . . ?
C14A C13A H13A 119.3 . . ?
C13A C14A C15A 117.5(6) . . ?
C13A C14A C17A 121.1(9) . . ?
C15A C14A C17A 121.4(8) . . ?
C16A C15A C14A 122.2(7) . . ?
C16A C15A H15A 118.9 . . ?
C14A C15A H15A 118.9 . . ?
C15A C16A C11A 118.6(7) . . ?
C15A C16A H16A 120.7 . . ?
C11A C16A H16A 120.7 . . ?
C14A C17A H17A 109.5 . . ?
C14A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C22A C21A C26A 119.1(7) . . ?
C22A C21A S1A 120.0(5) . . ?
C26A C21A S1A 120.9(5) . . ?
C21A C22A C23A 121.2(7) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A H22A 119.4 . . ?
C22A C23A C24A 119.1(7) . . ?
C22A C23A H23A 120.4 . . ?
C24A C23A H23A 120.4 . . ?
O3A C24A C23A 124.5(8) . . ?
O3A C24A C25A 115.8(7) . . ?
C23A C24A C25A 119.7(7) . . ?
C26A C25A C24A 120.2(7) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C21A 120.5(7) . . ?
C25A C26A H26A 119.7 . . ?
C21A C26A H26A 119.7 . . ?
O3A C27A H27A 109.5 . . ?
O3A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
O3A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C32A C31A C36A 119.9(6) . . ?
C32A C31A C3A 123.6(6) . . ?
C36A C31A C3A 116.2(6) . . ?
C33A C32A C31A 119.8(7) . . ?
C33A C32A H32A 120.1 . . ?
C31A C32A H32A 120.1 . . ?
C32A C33A C34A 120.3(7) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C35A C34A C33A 119.8(7) . . ?
C35A C34A H34A 120.1 . . ?
C33A C34A H34A 120.1 . . ?
C36A C35A C34A 120.3(7) . . ?
C36A C35A H35A 119.8 . . ?
C34A C35A H35A 119.8 . . ?
C35A C36A C31A 119.8(7) . . ?
C35A C36A H36A 120.1 . . ?
C31A C36A H36A 120.1 . . ?
C21B S1B C2B 99.6(3) . . ?
C24B O3B C27B 117.3(7) . . ?
C1B N1B C11B 127.4(5) . . ?
C1B N1B H1NB 125(8) . . ?
C11B N1B H1NB 108(8) . . ?
O1B C1B N1B 126.6(5) . . ?
O1B C1B C2B 118.3(6) . . ?
N1B C1B C2B 115.0(5) . . ?
F1B C2B C1B 110.9(5) . . ?
F1B C2B C3B 110.1(5) . . ?
C1B C2B C3B 109.7(5) . . ?
F1B C2B S1B 109.3(4) . . ?
C1B C2B S1B 110.2(4) . . ?
C3B C2B S1B 106.7(4) . . ?
O2B C3B C31B 121.0(6) . . ?
O2B C3B C2B 118.9(6) . . ?
C31B C3B C2B 120.1(6) . . ?
C16B C11B C12B 120.0(6) . . ?
C16B C11B N1B 117.3(6) . . ?
C12B C11B N1B 122.7(6) . . ?
C11B C12B C13B 118.2(7) . . ?
C11B C12B H12B 120.9 . . ?
C13B C12B H12B 120.9 . . ?
C14B C13B C12B 122.3(7) . . ?
C14B C13B H13B 118.9 . . ?
C12B C13B H13B 118.9 . . ?
C13B C14B C15B 118.5(6) . . ?
C13B C14B C17B 121.9(7) . . ?
C15B C14B C17B 119.6(8) . . ?
C16B C15B C14B 119.7(7) . . ?
C16B C15B H15B 120.1 . . ?
C14B C15B H15B 120.1 . . ?
C11B C16B C15B 121.3(7) . . ?
C11B C16B H16B 119.4 . . ?
C15B C16B H16B 119.4 . . ?
C14B C17B H17D 109.5 . . ?
C14B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C26B C21B C22B 118.3(7) . . ?
C26B C21B S1B 120.1(5) . . ?
C22B C21B S1B 121.6(6) . . ?
C23B C22B C21B 121.2(7) . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?
C22B C23B C24B 119.6(6) . . ?
C22B C23B H23B 120.2 . . ?
C24B C23B H23B 120.2 . . ?
O3B C24B C25B 124.0(7) . . ?
O3B C24B C23B 115.2(7) . . ?
C25B C24B C23B 120.8(7) . . ?
C24B C25B C26B 118.3(7) . . ?
C24B C25B H25B 120.9 . . ?
C26B C25B H25B 120.9 . . ?
C21B C26B C25B 121.7(6) . . ?
C21B C26B H26B 119.1 . . ?
C25B C26B H26B 119.1 . . ?
O3B C27B H27D 109.5 . . ?
O3B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
O3B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C32B C31B C36B 120.1(6) . . ?
C32B C31B C3B 116.9(6) . . ?
C36B C31B C3B 122.9(6) . . ?
C31B C32B C33B 119.5(7) . . ?
C31B C32B H32B 120.3 . . ?
C33B C32B H32B 120.3 . . ?
C34B C33B C32B 120.3(7) . . ?
C34B C33B H33B 119.9 . . ?
C32B C33B H33B 119.9 . . ?
C33B C34B C35B 121.1(7) . . ?
C33B C34B H34B 119.5 . . ?
C35B C34B H34B 119.5 . . ?
C34B C35B C36B 119.8(7) . . ?
C34B C35B H35B 120.1 . . ?
C36B C35B H35B 120.1 . . ?
C35B C36B C31B 119.3(6) . . ?
C35B C36B H36B 120.4 . . ?
C31B C36B H36B 120.4 . . ?
C21C S1C C2C 100.0(3) . . ?
C24C O3C C27C 117.4(7) . . ?
C1C N1C C11C 126.6(5) . . ?
C1C N1C H1NC 120(7) . . ?
C11C N1C H1NC 111(7) . . ?
O1C C1C N1C 127.1(6) . . ?
O1C C1C C2C 116.4(6) . . ?
N1C C1C C2C 116.4(5) . . ?
F1C C2C C3C 110.7(5) . . ?
F1C C2C C1C 109.4(5) . . ?
C3C C2C C1C 107.9(5) . . ?
F1C C2C S1C 109.1(4) . . ?
C3C C2C S1C 108.9(5) . . ?
C1C C2C S1C 110.8(4) . . ?
O2C C3C C31C 122.0(6) . . ?
O2C C3C C2C 117.1(6) . . ?
C31C C3C C2C 120.8(6) . . ?
C16C C11C C12C 119.9(6) . . ?
C16C C11C N1C 117.1(6) . . ?
C12C C11C N1C 123.0(6) . . ?
C11C C12C C13C 118.5(7) . . ?
C11C C12C H12C 120.8 . . ?
C13C C12C H12C 120.8 . . ?
C14C C13C C12C 122.3(7) . . ?
C14C C13C H13C 118.8 . . ?
C12C C13C H13C 118.8 . . ?
C13C C14C C15C 117.8(7) . . ?
C13C C14C C17C 121.9(8) . . ?
C15C C14C C17C 120.2(8) . . ?
C16C C15C C14C 120.5(8) . . ?
C16C C15C H15C 119.8 . . ?
C14C C15C H15C 119.8 . . ?
C15C C16C C11C 120.9(7) . . ?
C15C C16C H16C 119.5 . . ?
C11C C16C H16C 119.5 . . ?
C14C C17C H17G 109.5 . . ?
C14C C17C H17H 109.5 . . ?
H17G C17C H17H 109.5 . . ?
C14C C17C H17I 109.5 . . ?
H17G C17C H17I 109.5 . . ?
H17H C17C H17I 109.5 . . ?
C26C C21C C22C 118.7(7) . . ?
C26C C21C S1C 120.5(5) . . ?
C22C C21C S1C 120.8(6) . . ?
C23C C22C C21C 120.9(7) . . ?
C23C C22C H22C 119.5 . . ?
C21C C22C H22C 119.5 . . ?
C22C C23C C24C 119.9(7) . . ?
C22C C23C H23C 120.1 . . ?
C24C C23C H23C 120.1 . . ?
O3C C24C C23C 115.8(7) . . ?
O3C C24C C25C 124.8(7) . . ?
C23C C24C C25C 119.4(7) . . ?
C26C C25C C24C 119.9(7) . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C25C C26C C21C 121.1(7) . . ?
C25C C26C H26C 119.4 . . ?
C21C C26C H26C 119.4 . . ?
O3C C27C H27G 109.5 . . ?
O3C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
O3C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C36C C31C C32C 118.7(7) . . ?
C36C C31C C3C 116.5(6) . . ?
C32C C31C C3C 124.8(6) . . ?
C33C C32C C31C 119.1(7) . . ?
C33C C32C H32C 120.5 . . ?
C31C C32C H32C 120.5 . . ?
C32C C33C C34C 121.6(8) . . ?
C32C C33C H33C 119.2 . . ?
C34C C33C H33C 119.2 . . ?
C33C C34C C35C 118.8(7) . . ?
C33C C34C H34C 120.6 . . ?
C35C C34C H34C 120.6 . . ?
C36C C35C C34C 120.4(8) . . ?
C36C C35C H35C 119.8 . . ?
C34C C35C H35C 119.8 . . ?
C35C C36C C31C 121.4(8) . . ?
C35C C36C H36C 119.3 . . ?
C31C C36C H36C 119.3 . . ?
C21D S1D C2D 100.8(3) . . ?
C24D O3D C27D 118.5(8) . . ?
C1D N1D C11D 128.0(5) . . ?
C1D N1D H1ND 114(8) . . ?
C11D N1D H1ND 116(8) . . ?
O1D C1D N1D 126.2(6) . . ?
O1D C1D C2D 118.1(6) . . ?
N1D C1D C2D 115.8(5) . . ?
F1D C2D C3D 110.1(5) . . ?
F1D C2D C1D 109.7(5) . . ?
C3D C2D C1D 109.7(5) . . ?
F1D C2D S1D 109.3(4) . . ?
C3D C2D S1D 107.8(4) . . ?
C1D C2D S1D 110.2(4) . . ?
O2D C3D C31D 122.0(6) . . ?
O2D C3D C2D 118.6(6) . . ?
C31D C3D C2D 119.4(6) . . ?
C12D C11D C16D 119.7(6) . . ?
C12D C11D N1D 117.6(6) . . ?
C16D C11D N1D 122.7(7) . . ?
C11D C12D C13D 121.4(7) . . ?
C11D C12D H12D 119.3 . . ?
C13D C12D H12D 119.3 . . ?
C12D C13D C14D 120.6(8) . . ?
C12D C13D H13D 119.7 . . ?
C14D C13D H13D 119.7 . . ?
C15D C14D C13D 117.5(6) . . ?
C15D C14D C17D 122.0(8) . . ?
C13D C14D C17D 120.5(9) . . ?
C14D C15D C16D 122.5(7) . . ?
C14D C15D H15D 118.8 . . ?
C16D C15D H15D 118.8 . . ?
C15D C16D C11D 118.4(7) . . ?
C15D C16D H16D 120.8 . . ?
C11D C16D H16D 120.8 . . ?
C14D C17D H17J 109.5 . . ?
C14D C17D H17K 109.5 . . ?
H17J C17D H17K 109.5 . . ?
C14D C17D H17L 109.5 . . ?
H17J C17D H17L 109.5 . . ?
H17K C17D H17L 109.5 . . ?
C26D C21D C22D 119.3(7) . . ?
C26D C21D S1D 121.0(6) . . ?
C22D C21D S1D 119.7(5) . . ?
C23D C22D C21D 120.5(7) . . ?
C23D C22D H22D 119.8 . . ?
C21D C22D H22D 119.8 . . ?
C24D C23D C22D 119.2(8) . . ?
C24D C23D H23D 120.4 . . ?
C22D C23D H23D 120.4 . . ?
O3D C24D C23D 124.3(8) . . ?
O3D C24D C25D 115.4(7) . . ?
C23D C24D C25D 120.3(7) . . ?
C26D C25D C24D 119.7(7) . . ?
C26D C25D H25D 120.2 . . ?
C24D C25D H25D 120.2 . . ?
C25D C26D C21D 121.0(8) . . ?
C25D C26D H26D 119.5 . . ?
C21D C26D H26D 119.5 . . ?
O3D C27D H27J 109.5 . . ?
O3D C27D H27K 109.5 . . ?
H27J C27D H27K 109.5 . . ?
O3D C27D H27L 109.5 . . ?
H27J C27D H27L 109.5 . . ?
H27K C27D H27L 109.5 . . ?
C36D C31D C32D 119.1(6) . . ?
C36D C31D C3D 124.4(6) . . ?
C32D C31D C3D 116.4(6) . . ?
C33D C32D C31D 120.2(6) . . ?
C33D C32D H32D 119.9 . . ?
C31D C32D H32D 119.9 . . ?
C34D C33D C32D 120.1(7) . . ?
C34D C33D H33D 120.0 . . ?
C32D C33D H33D 120.0 . . ?
C33D C34D C35D 120.4(7) . . ?
C33D C34D H34D 119.8 . . ?
C35D C34D H34D 119.8 . . ?
C36D C35D C34D 119.4(7) . . ?
C36D C35D H35D 120.3 . . ?
C34D C35D H35D 120.3 . . ?
C31D C36D C35D 120.8(6) . . ?
C31D C36D H36D 119.6 . . ?
C35D C36D H36D 119.6 . . ?
C21E S1E C2E 100.3(3) . . ?
C24E O3E C27E 117.0(7) . . ?
C1E N1E C11E 126.6(5) . . ?
C1E N1E H1NE 117(6) . . ?
C11E N1E H1NE 116(6) . . ?
O1E C1E N1E 127.3(6) . . ?
O1E C1E C2E 116.7(6) . . ?
N1E C1E C2E 116.0(5) . . ?
F1E C2E C3E 111.0(5) . . ?
F1E C2E C1E 110.2(5) . . ?
C3E C2E C1E 108.4(5) . . ?
F1E C2E S1E 108.3(4) . . ?
C3E C2E S1E 108.2(5) . . ?
C1E C2E S1E 110.7(4) . . ?
O2E C3E C31E 120.8(6) . . ?
O2E C3E C2E 118.3(6) . . ?
C31E C3E C2E 120.8(6) . . ?
C16E C11E C12E 119.6(6) . . ?
C16E C11E N1E 117.2(6) . . ?
C12E C11E N1E 123.2(6) . . ?
C11E C12E C13E 118.4(7) . . ?
C11E C12E H12E 120.8 . . ?
C13E C12E H12E 120.8 . . ?
C14E C13E C12E 122.8(7) . . ?
C14E C13E H13E 118.6 . . ?
C12E C13E H13E 118.6 . . ?
C13E C14E C15E 117.7(7) . . ?
C13E C14E C17E 122.0(8) . . ?
C15E C14E C17E 120.3(8) . . ?
C16E C15E C14E 120.5(8) . . ?
C16E C15E H15E 119.7 . . ?
C14E C15E H15E 119.7 . . ?
C11E C16E C15E 120.9(7) . . ?
C11E C16E H16E 119.5 . . ?
C15E C16E H16E 119.5 . . ?
C14E C17E H17M 109.5 . . ?
C14E C17E H17N 109.5 . . ?
H17M C17E H17N 109.5 . . ?
C14E C17E H17O 109.5 . . ?
H17M C17E H17O 109.5 . . ?
H17N C17E H17O 109.5 . . ?
C22E C21E C26E 118.7(7) . . ?
C22E C21E S1E 120.1(5) . . ?
C26E C21E S1E 121.1(6) . . ?
C21E C22E C23E 120.9(6) . . ?
C21E C22E H22E 119.5 . . ?
C23E C22E H22E 119.5 . . ?
C24E C23E C22E 118.8(7) . . ?
C24E C23E H23E 120.6 . . ?
C22E C23E H23E 120.6 . . ?
C23E C24E O3E 124.1(7) . . ?
C23E C24E C25E 121.6(7) . . ?
O3E C24E C25E 114.3(6) . . ?
C26E C25E C24E 118.9(6) . . ?
C26E C25E H25E 120.5 . . ?
C24E C25E H25E 120.5 . . ?
C25E C26E C21E 121.0(7) . . ?
C25E C26E H26E 119.5 . . ?
C21E C26E H26E 119.5 . . ?
O3E C27E H27M 109.5 . . ?
O3E C27E H27N 109.5 . . ?
H27M C27E H27N 109.5 . . ?
O3E C27E H27O 109.5 . . ?
H27M C27E H27O 109.5 . . ?
H27N C27E H27O 109.5 . . ?
C32E C31E C36E 120.6(7) . . ?
C32E C31E C3E 116.0(7) . . ?
C36E C31E C3E 123.4(6) . . ?
C31E C32E C33E 120.4(8) . . ?
C31E C32E H32E 119.8 . . ?
C33E C32E H32E 119.8 . . ?
C34E C33E C32E 120.4(8) . . ?
C34E C33E H33E 119.8 . . ?
C32E C33E H33E 119.8 . . ?
C33E C34E C35E 119.8(8) . . ?
C33E C34E H34E 120.1 . . ?
C35E C34E H34E 120.1 . . ?
C34E C35E C36E 120.5(8) . . ?
C34E C35E H35E 119.8 . . ?
C36E C35E H35E 119.8 . . ?
C35E C36E C31E 118.3(8) . . ?
C35E C36E H36E 120.9 . . ?
C31E C36E H36E 120.9 . . ?
C21F S1F C2F 100.4(3) . . ?
C24F O3F C27F 118.0(8) . . ?
C1F N1F C11F 126.9(5) . . ?
C1F N1F H1NF 116(6) . . ?
C11F N1F H1NF 116(6) . . ?
O1F C1F N1F 126.5(5) . . ?
O1F C1F C2F 118.1(6) . . ?
N1F C1F C2F 115.3(5) . . ?
F1F C2F C3F 109.2(5) . . ?
F1F C2F C1F 110.0(5) . . ?
C3F C2F C1F 109.1(5) . . ?
F1F C2F S1F 109.6(4) . . ?
C3F C2F S1F 108.0(5) . . ?
C1F C2F S1F 110.9(4) . . ?
O2F C3F C31F 121.0(6) . . ?
O2F C3F C2F 117.9(6) . . ?
C31F C3F C2F 121.1(6) . . ?
C12F C11F C16F 119.6(6) . . ?
C12F C11F N1F 116.9(6) . . ?
C16F C11F N1F 123.6(6) . . ?
C13F C12F C11F 121.6(7) . . ?
C13F C12F H12F 119.2 . . ?
C11F C12F H12F 119.2 . . ?
C12F C13F C14F 120.1(7) . . ?
C12F C13F H13F 119.9 . . ?
C14F C13F H13F 119.9 . . ?
C15F C14F C13F 117.8(6) . . ?
C15F C14F C17F 121.1(8) . . ?
C13F C14F C17F 121.1(8) . . ?
C14F C15F C16F 122.7(7) . . ?
C14F C15F H15F 118.6 . . ?
C16F C15F H15F 118.6 . . ?
C11F C16F C15F 118.2(7) . . ?
C11F C16F H16F 120.9 . . ?
C15F C16F H16F 120.9 . . ?
C14F C17F H17P 109.5 . . ?
C14F C17F H17Q 109.5 . . ?
H17P C17F H17Q 109.5 . . ?
C14F C17F H17R 109.5 . . ?
H17P C17F H17R 109.5 . . ?
H17Q C17F H17R 109.5 . . ?
C26F C21F C22F 118.0(8) . . ?
C26F C21F S1F 119.6(6) . . ?
C22F C21F S1F 122.3(6) . . ?
C23F C22F C21F 121.4(8) . . ?
C23F C22F H22F 119.3 . . ?
C21F C22F H22F 119.3 . . ?
C22F C23F C24F 119.5(7) . . ?
C22F C23F H23F 120.3 . . ?
C24F C23F H23F 120.3 . . ?
O3F C24F C25F 122.3(8) . . ?
O3F C24F C23F 115.9(8) . . ?
C25F C24F C23F 121.8(8) . . ?
C24F C25F C26F 117.7(8) . . ?
C24F C25F H25F 121.2 . . ?
C26F C25F H25F 121.2 . . ?
C21F C26F C25F 121.6(7) . . ?
C21F C26F H26F 119.2 . . ?
C25F C26F H26F 119.2 . . ?
O3F C27F H27P 109.5 . . ?
O3F C27F H27Q 109.5 . . ?
H27P C27F H27Q 109.5 . . ?
O3F C27F H27R 109.5 . . ?
H27P C27F H27R 109.5 . . ?
H27Q C27F H27R 109.5 . . ?
C36F C31F C32F 120.7(6) . . ?
C36F C31F C3F 117.0(6) . . ?
C32F C31F C3F 122.2(6) . . ?
C33F C32F C31F 119.0(6) . . ?
C33F C32F H32F 120.5 . . ?
C31F C32F H32F 120.5 . . ?
C32F C33F C34F 120.3(7) . . ?
C32F C33F H33F 119.9 . . ?
C34F C33F H33F 119.9 . . ?
C35F C34F C33F 120.3(7) . . ?
C35F C34F H34F 119.8 . . ?
C33F C34F H34F 119.8 . . ?
C34F C35F C36F 119.5(7) . . ?
C34F C35F H35F 120.3 . . ?
C36F C35F H35F 120.3 . . ?
C31F C36F C35F 120.2(7) . . ?
C31F C36F H36F 119.9 . . ?
C35F C36F H36F 119.9 . . ?
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
S1A C21A 1.768(7) . ?
S1A C2A 1.817(7) . ?
F1A C2A 1.405(7) . ?
O1A C1A 1.215(8) . ?
O2A C3A 1.219(9) . ?
O3A C24A 1.367(10) . ?
O3A C27A 1.433(12) . ?
N1A C1A 1.336(9) . ?
N1A C11A 1.423(8) . ?
N1A H1NA 0.90(3) . ?
C1A C2A 1.541(8) . ?
C2A C3A 1.541(9) . ?
C3A C31A 1.487(9) . ?
C11A C12A 1.392(11) . ?
C11A C16A 1.403(9) . ?
C12A C13A 1.373(10) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.391(11) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.397(13) . ?
C14A C17A 1.501(10) . ?
C15A C16A 1.397(10) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C21A C22A 1.389(10) . ?
C21A C26A 1.401(10) . ?
C22A C23A 1.395(11) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.399(11) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.407(12) . ?
C25A C26A 1.377(11) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C31A C32A 1.394(10) . ?
C31A C36A 1.400(10) . ?
C32A C33A 1.388(10) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.394(11) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.389(12) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.389(10) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
S1B C21B 1.762(7) . ?
S1B C2B 1.828(7) . ?
F1B C2B 1.398(7) . ?
O1B C1B 1.213(8) . ?
O2B C3B 1.222(9) . ?
O3B C24B 1.357(10) . ?
O3B C27B 1.448(12) . ?
N1B C1B 1.348(9) . ?
N1B C11B 1.424(8) . ?
N1B H1NB 0.90(3) . ?
C1B C2B 1.535(7) . ?
C2B C3B 1.535(8) . ?
C3B C31B 1.497(9) . ?
C11B C16B 1.372(10) . ?
C11B C12B 1.397(9) . ?
C12B C13B 1.401(9) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.379(12) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.397(11) . ?
C14B C17B 1.519(9) . ?
C15B C16B 1.393(10) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C21B C26B 1.392(10) . ?
C21B C22B 1.400(9) . ?
C22B C23B 1.387(11) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.398(11) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.394(11) . ?
C25B C26B 1.410(11) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C31B C32B 1.395(10) . ?
C31B C36B 1.409(9) . ?
C32B C33B 1.400(10) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.376(12) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.383(10) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.403(9) . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
S1C C21C 1.769(7) . ?
S1C C2C 1.816(7) . ?
F1C C2C 1.407(7) . ?
O1C C1C 1.226(8) . ?
O2C C3C 1.230(9) . ?
O3C C24C 1.364(10) . ?
O3C C27C 1.424(12) . ?
N1C C1C 1.326(9) . ?
N1C C11C 1.435(8) . ?
N1C H1NC 0.89(3) . ?
C1C C2C 1.545(8) . ?
C2C C3C 1.539(9) . ?
C3C C31C 1.482(9) . ?
C11C C16C 1.382(11) . ?
C11C C12C 1.382(10) . ?
C12C C13C 1.398(11) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.384(13) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.391(12) . ?
C14C C17C 1.517(10) . ?
C15C C16C 1.380(10) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C17C H17G 0.9800 . ?
C17C H17H 0.9800 . ?
C17C H17I 0.9800 . ?
C21C C26C 1.389(10) . ?
C21C C22C 1.392(10) . ?
C22C C23C 1.388(11) . ?
C22C H22C 0.9500 . ?
C23C C24C 1.393(11) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.402(11) . ?
C25C C26C 1.380(11) . ?
C25C H25C 0.9500 . ?
C26C H26C 0.9500 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C31C C36C 1.395(10) . ?
C31C C32C 1.417(10) . ?
C32C C33C 1.388(11) . ?
C32C H32C 0.9500 . ?
C33C C34C 1.395(12) . ?
C33C H33C 0.9500 . ?
C34C C35C 1.396(13) . ?
C34C H34C 0.9500 . ?
C35C C36C 1.376(11) . ?
C35C H35C 0.9500 . ?
C36C H36C 0.9500 . ?
S1D C21D 1.781(8) . ?
S1D C2D 1.818(7) . ?
F1D C2D 1.402(7) . ?
O1D C1D 1.220(8) . ?
O2D C3D 1.226(9) . ?
O3D C24D 1.354(10) . ?
O3D C27D 1.435(13) . ?
N1D C1D 1.337(9) . ?
N1D C11D 1.422(7) . ?
N1D H1ND 0.91(3) . ?
C1D C2D 1.539(7) . ?
C2D C3D 1.523(9) . ?
C3D C31D 1.481(9) . ?
C11D C12D 1.373(11) . ?
C11D C16D 1.402(9) . ?
C12D C13D 1.385(10) . ?
C12D H12D 0.9500 . ?
C13D C14D 1.402(12) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.388(13) . ?
C14D C17D 1.507(10) . ?
C15D C16D 1.400(10) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
C17D H17J 0.9800 . ?
C17D H17K 0.9800 . ?
C17D H17L 0.9800 . ?
C21D C26D 1.383(10) . ?
C21D C22D 1.398(11) . ?
C22D C23D 1.392(12) . ?
C22D H22D 0.9500 . ?
C23D C24D 1.391(11) . ?
C23D H23D 0.9500 . ?
C24D C25D 1.397(12) . ?
C25D C26D 1.377(12) . ?
C25D H25D 0.9500 . ?
C26D H26D 0.9500 . ?
C27D H27J 0.9800 . ?
C27D H27K 0.9800 . ?
C27D H27L 0.9800 . ?
C31D C36D 1.386(10) . ?
C31D C32D 1.406(9) . ?
C32D C33D 1.395(10) . ?
C32D H32D 0.9500 . ?
C33D C34D 1.372(11) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.402(10) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.392(10) . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
S1E C21E 1.772(7) . ?
S1E C2E 1.825(7) . ?
F1E C2E 1.401(7) . ?
O1E C1E 1.217(8) . ?
O2E C3E 1.222(10) . ?
O3E C24E 1.380(10) . ?
O3E C27E 1.427(12) . ?
N1E C1E 1.322(9) . ?
N1E C11E 1.436(8) . ?
N1E H1NE 0.90(3) . ?
C1E C2E 1.540(8) . ?
C2E C3E 1.532(9) . ?
C3E C31E 1.499(10) . ?
C11E C16E 1.382(11) . ?
C11E C12E 1.389(10) . ?
C12E C13E 1.395(10) . ?
C12E H12E 0.9500 . ?
C13E C14E 1.375(13) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.392(12) . ?
C14E C17E 1.504(10) . ?
C15E C16E 1.384(10) . ?
C15E H15E 0.9500 . ?
C16E H16E 0.9500 . ?
C17E H17M 0.9800 . ?
C17E H17N 0.9800 . ?
C17E H17O 0.9800 . ?
C21E C22E 1.392(10) . ?
C21E C26E 1.397(9) . ?
C22E C23E 1.398(11) . ?
C22E H22E 0.9500 . ?
C23E C24E 1.378(11) . ?
C23E H23E 0.9500 . ?
C24E C25E 1.391(11) . ?
C25E C26E 1.385(11) . ?
C25E H25E 0.9500 . ?
C26E H26E 0.9500 . ?
C27E H27M 0.9800 . ?
C27E H27N 0.9800 . ?
C27E H27O 0.9800 . ?
C31E C32E 1.377(10) . ?
C31E C36E 1.412(11) . ?
C32E C33E 1.387(11) . ?
C32E H32E 0.9500 . ?
C33E C34E 1.381(13) . ?
C33E H33E 0.9500 . ?
C34E C35E 1.398(13) . ?
C34E H34E 0.9500 . ?
C35E C36E 1.405(11) . ?
C35E H35E 0.9500 . ?
C36E H36E 0.9500 . ?
S1F C21F 1.766(8) . ?
S1F C2F 1.812(7) . ?
F1F C2F 1.407(7) . ?
O1F C1F 1.214(8) . ?
O2F C3F 1.232(10) . ?
O3F C24F 1.380(11) . ?
O3F C27F 1.435(14) . ?
N1F C1F 1.350(9) . ?
N1F C11F 1.427(8) . ?
N1F H1NF 0.91(3) . ?
C1F C2F 1.541(7) . ?
C2F C3F 1.524(9) . ?
C3F C31F 1.500(9) . ?
C11F C12F 1.386(10) . ?
C11F C16F 1.392(9) . ?
C12F C13F 1.374(10) . ?
C12F H12F 0.9500 . ?
C13F C14F 1.401(11) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.385(12) . ?
C14F C17F 1.506(9) . ?
C15F C16F 1.397(10) . ?
C15F H15F 0.9500 . ?
C16F H16F 0.9500 . ?
C17F H17P 0.9800 . ?
C17F H17Q 0.9800 . ?
C17F H17R 0.9800 . ?
C21F C26F 1.390(11) . ?
C21F C22F 1.399(10) . ?
C22F C23F 1.360(13) . ?
C22F H22F 0.9500 . ?
C23F C24F 1.384(13) . ?
C23F H23F 0.9500 . ?
C24F C25F 1.382(12) . ?
C25F C26F 1.397(12) . ?
C25F H25F 0.9500 . ?
C26F H26F 0.9500 . ?
C27F H27P 0.9800 . ?
C27F H27Q 0.9800 . ?
C27F H27R 0.9800 . ?
C31F C36F 1.382(10) . ?
C31F C32F 1.393(10) . ?
C32F C33F 1.391(10) . ?
C32F H32F 0.9500 . ?
C33F C34F 1.392(11) . ?
C33F H33F 0.9500 . ?
C34F C35F 1.387(12) . ?
C34F H34F 0.9500 . ?
C35F C36F 1.393(10) . ?
C35F H35F 0.9500 . ?
C36F H36F 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11A N1A C1A O1A 10.6(11) . . . . ?
C11A N1A C1A C2A -166.3(6) . . . . ?
O1A C1A C2A F1A 153.2(6) . . . . ?
N1A C1A C2A F1A -29.6(8) . . . . ?
O1A C1A C2A C3A 32.9(8) . . . . ?
N1A C1A C2A C3A -149.9(6) . . . . ?
O1A C1A C2A S1A -85.0(7) . . . . ?
N1A C1A C2A S1A 92.2(6) . . . . ?
C21A S1A C2A F1A 57.3(5) . . . . ?
C21A S1A C2A C3A 176.4(4) . . . . ?
C21A S1A C2A C1A -64.6(5) . . . . ?
F1A C2A C3A O2A 134.1(6) . . . . ?
C1A C2A C3A O2A -105.6(7) . . . . ?
S1A C2A C3A O2A 15.0(7) . . . . ?
F1A C2A C3A C31A -48.1(7) . . . . ?
C1A C2A C3A C31A 72.3(7) . . . . ?
S1A C2A C3A C31A -167.2(4) . . . . ?
C1A N1A C11A C12A 168.4(7) . . . . ?
C1A N1A C11A C16A -10.2(11) . . . . ?
C16A C11A C12A C13A -1.5(11) . . . . ?
N1A C11A C12A C13A 179.9(7) . . . . ?
C11A C12A C13A C14A 1.1(12) . . . . ?
C12A C13A C14A C15A -0.4(12) . . . . ?
C12A C13A C14A C17A 178.0(8) . . . . ?
C13A C14A C15A C16A -0.1(12) . . . . ?
C17A C14A C15A C16A -178.4(8) . . . . ?
C14A C15A C16A C11A -0.3(11) . . . . ?
C12A C11A C16A C15A 1.0(11) . . . . ?
N1A C11A C16A C15A 179.6(6) . . . . ?
C2A S1A C21A C22A -85.0(6) . . . . ?
C2A S1A C21A C26A 97.8(6) . . . . ?
C26A C21A C22A C23A -3.2(11) . . . . ?
S1A C21A C22A C23A 179.5(6) . . . . ?
C21A C22A C23A C24A 1.8(12) . . . . ?
C27A O3A C24A C23A 2.0(12) . . . . ?
C27A O3A C24A C25A -179.2(8) . . . . ?
C22A C23A C24A O3A 179.4(8) . . . . ?
C22A C23A C24A C25A 0.6(12) . . . . ?
O3A C24A C25A C26A 179.6(7) . . . . ?
C23A C24A C25A C26A -1.5(12) . . . . ?
C24A C25A C26A C21A 0.1(12) . . . . ?
C22A C21A C26A C25A 2.2(11) . . . . ?
S1A C21A C26A C25A 179.5(6) . . . . ?
O2A C3A C31A C32A 169.1(7) . . . . ?
C2A C3A C31A C32A -8.7(9) . . . . ?
O2A C3A C31A C36A -5.2(9) . . . . ?
C2A C3A C31A C36A 177.0(5) . . . . ?
C36A C31A C32A C33A 0.3(9) . . . . ?
C3A C31A C32A C33A -173.8(6) . . . . ?
C31A C32A C33A C34A 0.1(10) . . . . ?
C32A C33A C34A C35A -0.4(10) . . . . ?
C33A C34A C35A C36A 0.2(10) . . . . ?
C34A C35A C36A C31A 0.2(10) . . . . ?
C32A C31A C36A C35A -0.5(9) . . . . ?
C3A C31A C36A C35A 174.1(6) . . . . ?
C11B N1B C1B O1B 12.7(11) . . . . ?
C11B N1B C1B C2B -165.0(6) . . . . ?
O1B C1B C2B F1B 153.8(6) . . . . ?
N1B C1B C2B F1B -28.3(8) . . . . ?
O1B C1B C2B C3B 32.0(8) . . . . ?
N1B C1B C2B C3B -150.1(6) . . . . ?
O1B C1B C2B S1B -85.1(6) . . . . ?
N1B C1B C2B S1B 92.8(6) . . . . ?
C21B S1B C2B F1B 60.8(4) . . . . ?
C21B S1B C2B C1B -61.3(5) . . . . ?
C21B S1B C2B C3B 179.7(4) . . . . ?
F1B C2B C3B O2B 133.5(6) . . . . ?
C1B C2B C3B O2B -104.3(7) . . . . ?
S1B C2B C3B O2B 15.1(7) . . . . ?
F1B C2B C3B C31B -47.9(7) . . . . ?
C1B C2B C3B C31B 74.3(7) . . . . ?
S1B C2B C3B C31B -166.3(4) . . . . ?
C1B N1B C11B C16B 172.3(7) . . . . ?
C1B N1B C11B C12B -7.6(11) . . . . ?
C16B C11B C12B C13B -0.1(11) . . . . ?
N1B C11B C12B C13B 179.7(7) . . . . ?
C11B C12B C13B C14B 0.5(12) . . . . ?
C12B C13B C14B C15B -0.8(12) . . . . ?
C12B C13B C14B C17B -179.6(8) . . . . ?
C13B C14B C15B C16B 0.7(12) . . . . ?
C17B C14B C15B C16B 179.5(8) . . . . ?
C12B C11B C16B C15B 0.0(11) . . . . ?
N1B C11B C16B C15B -179.8(7) . . . . ?
C14B C15B C16B C11B -0.3(12) . . . . ?
C2B S1B C21B C26B -82.7(6) . . . . ?
C2B S1B C21B C22B 98.1(6) . . . . ?
C26B C21B C22B C23B 0.6(11) . . . . ?
S1B C21B C22B C23B 179.8(6) . . . . ?
C21B C22B C23B C24B 0.0(12) . . . . ?
C27B O3B C24B C25B -2.3(12) . . . . ?
C27B O3B C24B C23B 178.4(7) . . . . ?
C22B C23B C24B O3B 179.6(7) . . . . ?
C22B C23B C24B C25B 0.4(12) . . . . ?
O3B C24B C25B C26B 179.5(8) . . . . ?
C23B C24B C25B C26B -1.3(12) . . . . ?
C22B C21B C26B C25B -1.6(12) . . . . ?
S1B C21B C26B C25B 179.2(6) . . . . ?
C24B C25B C26B C21B 2.0(13) . . . . ?
O2B C3B C31B C32B -5.9(9) . . . . ?
C2B C3B C31B C32B 175.5(5) . . . . ?
O2B C3B C31B C36B 170.4(6) . . . . ?
C2B C3B C31B C36B -8.1(8) . . . . ?
C36B C31B C32B C33B -2.8(10) . . . . ?
C3B C31B C32B C33B 173.7(6) . . . . ?
C31B C32B C33B C34B 0.4(11) . . . . ?
C32B C33B C34B C35B 1.6(11) . . . . ?
C33B C34B C35B C36B -1.3(10) . . . . ?
C34B C35B C36B C31B -1.1(9) . . . . ?
C32B C31B C36B C35B 3.1(9) . . . . ?
C3B C31B C36B C35B -173.1(6) . . . . ?
C11C N1C C1C O1C 11.6(11) . . . . ?
C11C N1C C1C C2C -165.2(6) . . . . ?
O1C C1C C2C F1C 156.7(6) . . . . ?
N1C C1C C2C F1C -26.1(8) . . . . ?
O1C C1C C2C C3C 36.2(8) . . . . ?
N1C C1C C2C C3C -146.7(6) . . . . ?
O1C C1C C2C S1C -83.0(6) . . . . ?
N1C C1C C2C S1C 94.2(6) . . . . ?
C21C S1C C2C F1C 57.9(4) . . . . ?
C21C S1C C2C C3C 178.8(4) . . . . ?
C21C S1C C2C C1C -62.7(5) . . . . ?
F1C C2C C3C O2C 132.5(6) . . . . ?
C1C C2C C3C O2C -107.9(7) . . . . ?
S1C C2C C3C O2C 12.5(7) . . . . ?
F1C C2C C3C C31C -51.4(7) . . . . ?
C1C C2C C3C C31C 68.3(7) . . . . ?
S1C C2C C3C C31C -171.4(4) . . . . ?
C1C N1C C11C C16C 167.5(7) . . . . ?
C1C N1C C11C C12C -13.5(11) . . . . ?
C16C C11C C12C C13C 0.1(12) . . . . ?
N1C C11C C12C C13C -178.8(7) . . . . ?
C11C C12C C13C C14C -0.5(13) . . . . ?
C12C C13C C14C C15C 0.9(13) . . . . ?
C12C C13C C14C C17C -179.4(9) . . . . ?
C13C C14C C15C C16C -1.0(13) . . . . ?
C17C C14C C15C C16C 179.3(8) . . . . ?
C14C C15C C16C C11C 0.7(14) . . . . ?
C12C C11C C16C C15C -0.2(12) . . . . ?
N1C C11C C16C C15C 178.7(7) . . . . ?
C2C S1C C21C C26C -84.6(6) . . . . ?
C2C S1C C21C C22C 96.0(6) . . . . ?
C26C C21C C22C C23C 0.6(11) . . . . ?
S1C C21C C22C C23C -180.0(6) . . . . ?
C21C C22C C23C C24C 0.9(12) . . . . ?
C27C O3C C24C C23C -179.1(8) . . . . ?
C27C O3C C24C C25C 1.4(13) . . . . ?
C22C C23C C24C O3C 178.3(7) . . . . ?
C22C C23C C24C C25C -2.1(13) . . . . ?
O3C C24C C25C C26C -178.6(8) . . . . ?
C23C C24C C25C C26C 1.9(13) . . . . ?
C24C C25C C26C C21C -0.4(13) . . . . ?
C22C C21C C26C C25C -0.8(12) . . . . ?
S1C C21C C26C C25C 179.8(7) . . . . ?
O2C C3C C31C C36C 25.1(9) . . . . ?
C2C C3C C31C C36C -150.8(6) . . . . ?
O2C C3C C31C C32C -154.4(7) . . . . ?
C2C C3C C31C C32C 29.7(9) . . . . ?
C36C C31C C32C C33C -1.1(10) . . . . ?
C3C C31C C32C C33C 178.4(6) . . . . ?
C31C C32C C33C C34C 1.1(11) . . . . ?
C32C C33C C34C C35C 0.1(11) . . . . ?
C33C C34C C35C C36C -1.2(11) . . . . ?
C34C C35C C36C C31C 1.1(10) . . . . ?
C32C C31C C36C C35C 0.1(10) . . . . ?
C3C C31C C36C C35C -179.5(6) . . . . ?
C11D N1D C1D O1D 13.9(11) . . . . ?
C11D N1D C1D C2D -164.1(6) . . . . ?
O1D C1D C2D F1D 153.9(6) . . . . ?
N1D C1D C2D F1D -27.9(8) . . . . ?
O1D C1D C2D C3D 32.8(8) . . . . ?
N1D C1D C2D C3D -149.0(6) . . . . ?
O1D C1D C2D S1D -85.7(7) . . . . ?
N1D C1D C2D S1D 92.4(6) . . . . ?
C21D S1D C2D F1D 63.2(5) . . . . ?
C21D S1D C2D C3D -177.1(4) . . . . ?
C21D S1D C2D C1D -57.4(5) . . . . ?
F1D C2D C3D O2D 134.2(6) . . . . ?
C1D C2D C3D O2D -105.0(7) . . . . ?
S1D C2D C3D O2D 15.0(7) . . . . ?
F1D C2D C3D C31D -47.9(7) . . . . ?
C1D C2D C3D C31D 73.0(7) . . . . ?
S1D C2D C3D C31D -167.0(4) . . . . ?
C1D N1D C11D C12D 169.4(7) . . . . ?
C1D N1D C11D C16D -9.4(11) . . . . ?
C16D C11D C12D C13D -0.7(11) . . . . ?
N1D C11D C12D C13D -179.6(7) . . . . ?
C11D C12D C13D C14D 0.2(13) . . . . ?
C12D C13D C14D C15D 0.7(12) . . . . ?
C12D C13D C14D C17D 178.6(8) . . . . ?
C13D C14D C15D C16D -1.1(12) . . . . ?
C17D C14D C15D C16D -179.0(8) . . . . ?
C14D C15D C16D C11D 0.6(12) . . . . ?
C12D C11D C16D C15D 0.3(11) . . . . ?
N1D C11D C16D C15D 179.2(7) . . . . ?
C2D S1D C21D C26D 97.8(7) . . . . ?
C2D S1D C21D C22D -82.6(6) . . . . ?
C26D C21D C22D C23D -1.0(12) . . . . ?
S1D C21D C22D C23D 179.4(6) . . . . ?
C21D C22D C23D C24D 0.9(12) . . . . ?
C27D O3D C24D C23D -3.6(13) . . . . ?
C27D O3D C24D C25D 176.9(8) . . . . ?
C22D C23D C24D O3D -179.8(8) . . . . ?
C22D C23D C24D C25D -0.3(13) . . . . ?
O3D C24D C25D C26D 179.5(8) . . . . ?
C23D C24D C25D C26D -0.1(13) . . . . ?
C24D C25D C26D C21D -0.1(13) . . . . ?
C22D C21D C26D C25D 0.6(12) . . . . ?
S1D C21D C26D C25D -179.8(6) . . . . ?
O2D C3D C31D C36D 168.1(6) . . . . ?
C2D C3D C31D C36D -9.8(8) . . . . ?
O2D C3D C31D C32D -7.1(9) . . . . ?
C2D C3D C31D C32D 175.1(5) . . . . ?
C36D C31D C32D C33D -0.5(9) . . . . ?
C3D C31D C32D C33D 175.0(6) . . . . ?
C31D C32D C33D C34D -0.7(10) . . . . ?
C32D C33D C34D C35D 0.8(10) . . . . ?
C33D C34D C35D C36D 0.3(10) . . . . ?
C32D C31D C36D C35D 1.5(9) . . . . ?
C3D C31D C36D C35D -173.5(6) . . . . ?
C34D C35D C36D C31D -1.5(9) . . . . ?
C11E N1E C1E O1E 10.8(12) . . . . ?
C11E N1E C1E C2E -166.6(6) . . . . ?
O1E C1E C2E F1E 156.6(6) . . . . ?
N1E C1E C2E F1E -25.7(8) . . . . ?
O1E C1E C2E C3E 34.9(8) . . . . ?
N1E C1E C2E C3E -147.4(6) . . . . ?
O1E C1E C2E S1E -83.7(7) . . . . ?
N1E C1E C2E S1E 94.1(6) . . . . ?
C21E S1E C2E F1E 57.8(4) . . . . ?
C21E S1E C2E C3E 178.2(4) . . . . ?
C21E S1E C2E C1E -63.1(5) . . . . ?
F1E C2E C3E O2E 132.3(7) . . . . ?
C1E C2E C3E O2E -106.4(7) . . . . ?
S1E C2E C3E O2E 13.6(7) . . . . ?
F1E C2E C3E C31E -51.7(7) . . . . ?
C1E C2E C3E C31E 69.5(7) . . . . ?
S1E C2E C3E C31E -170.4(5) . . . . ?
C1E N1E C11E C16E 167.9(7) . . . . ?
C1E N1E C11E C12E -11.0(11) . . . . ?
C16E C11E C12E C13E 1.0(12) . . . . ?
N1E C11E C12E C13E 180.0(7) . . . . ?
C11E C12E C13E C14E -0.1(13) . . . . ?
C12E C13E C14E C15E -1.5(13) . . . . ?
C12E C13E C14E C17E -178.6(9) . . . . ?
C13E C14E C15E C16E 2.2(13) . . . . ?
C17E C14E C15E C16E 179.3(9) . . . . ?
C12E C11E C16E C15E -0.4(12) . . . . ?
N1E C11E C16E C15E -179.4(8) . . . . ?
C14E C15E C16E C11E -1.3(14) . . . . ?
C2E S1E C21E C22E -84.8(6) . . . . ?
C2E S1E C21E C26E 95.3(6) . . . . ?
C26E C21E C22E C23E -1.3(12) . . . . ?
S1E C21E C22E C23E 178.8(6) . . . . ?
C21E C22E C23E C24E 1.0(13) . . . . ?
C22E C23E C24E O3E -179.8(7) . . . . ?
C22E C23E C24E C25E 0.1(13) . . . . ?
C27E O3E C24E C23E 2.0(12) . . . . ?
C27E O3E C24E C25E -177.9(8) . . . . ?
C23E C24E C25E C26E -0.9(13) . . . . ?
O3E C24E C25E C26E 179.0(7) . . . . ?
C24E C25E C26E C21E 0.6(12) . . . . ?
C22E C21E C26E C25E 0.5(12) . . . . ?
S1E C21E C26E C25E -179.7(6) . . . . ?
O2E C3E C31E C32E 24.0(9) . . . . ?
C2E C3E C31E C32E -151.8(6) . . . . ?
O2E C3E C31E C36E -155.4(7) . . . . ?
C2E C3E C31E C36E 28.8(9) . . . . ?
C36E C31E C32E C33E -0.5(10) . . . . ?
C3E C31E C32E C33E -179.9(6) . . . . ?
C31E C32E C33E C34E 1.4(10) . . . . ?
C32E C33E C34E C35E -0.9(11) . . . . ?
C33E C34E C35E C36E -0.5(12) . . . . ?
C34E C35E C36E C31E 1.4(12) . . . . ?
C32E C31E C36E C35E -0.9(10) . . . . ?
C3E C31E C36E C35E 178.5(6) . . . . ?
C11F N1F C1F O1F 9.9(11) . . . . ?
C11F N1F C1F C2F -166.9(6) . . . . ?
O1F C1F C2F F1F 152.8(6) . . . . ?
N1F C1F C2F F1F -30.1(7) . . . . ?
O1F C1F C2F C3F 33.0(8) . . . . ?
N1F C1F C2F C3F -149.8(6) . . . . ?
O1F C1F C2F S1F -85.8(7) . . . . ?
N1F C1F C2F S1F 91.3(6) . . . . ?
C21F S1F C2F F1F 58.3(5) . . . . ?
C21F S1F C2F C3F 177.1(4) . . . . ?
C21F S1F C2F C1F -63.4(5) . . . . ?
F1F C2F C3F O2F 135.4(6) . . . . ?
C1F C2F C3F O2F -104.3(7) . . . . ?
S1F C2F C3F O2F 16.4(7) . . . . ?
F1F C2F C3F C31F -45.5(7) . . . . ?
C1F C2F C3F C31F 74.8(7) . . . . ?
S1F C2F C3F C31F -164.5(4) . . . . ?
C1F N1F C11F C12F 170.7(7) . . . . ?
C1F N1F C11F C16F -7.7(11) . . . . ?
C16F C11F C12F C13F -0.7(11) . . . . ?
N1F C11F C12F C13F -179.2(7) . . . . ?
C11F C12F C13F C14F 0.0(13) . . . . ?
C12F C13F C14F C15F 0.0(12) . . . . ?
C12F C13F C14F C17F 177.7(8) . . . . ?
C13F C14F C15F C16F 0.6(12) . . . . ?
C17F C14F C15F C16F -177.1(8) . . . . ?
C12F C11F C16F C15F 1.3(10) . . . . ?
N1F C11F C16F C15F 179.6(6) . . . . ?
C14F C15F C16F C11F -1.2(11) . . . . ?
C2F S1F C21F C26F -81.4(6) . . . . ?
C2F S1F C21F C22F 99.4(7) . . . . ?
C26F C21F C22F C23F -0.9(12) . . . . ?
S1F C21F C22F C23F 178.3(7) . . . . ?
C21F C22F C23F C24F 1.4(13) . . . . ?
C27F O3F C24F C25F -1.9(13) . . . . ?
C27F O3F C24F C23F 179.4(9) . . . . ?
C22F C23F C24F O3F 178.4(8) . . . . ?
C22F C23F C24F C25F -0.4(14) . . . . ?
O3F C24F C25F C26F -179.8(8) . . . . ?
C23F C24F C25F C26F -1.1(13) . . . . ?
C22F C21F C26F C25F -0.6(12) . . . . ?
S1F C21F C26F C25F -179.9(6) . . . . ?
C24F C25F C26F C21F 1.6(13) . . . . ?
O2F C3F C31F C36F -8.4(9) . . . . ?
C2F C3F C31F C36F 172.5(5) . . . . ?
O2F C3F C31F C32F 167.6(6) . . . . ?
C2F C3F C31F C32F -11.5(9) . . . . ?
C36F C31F C32F C33F 1.9(9) . . . . ?
C3F C31F C32F C33F -174.0(6) . . . . ?
C31F C32F C33F C34F -1.4(9) . . . . ?
C32F C33F C34F C35F 0.2(10) . . . . ?
C33F C34F C35F C36F 0.6(10) . . . . ?
C32F C31F C36F C35F -1.1(10) . . . . ?
C3F C31F C36F C35F 174.9(6) . . . . ?
C34F C35F C36F C31F -0.2(10) . . . . ?
