#------------------------------------------------------------------------------
#$Date: 2017-04-06 04:34:49 +0200 (Thu 06 de Apr de 2017) $
#$Revision: 195223 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/79/7227996.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_7227996
loop_
_publ_author_name
'Frampton, Christopher Stephen'
'MacNicol, David D.'
'Gall, James H.'
'Mohd Ali, Hapipah'
'Azizan, Ainnul'
'Ketuly, Kamal'
_publ_section_title
;
 An unprecedented Dianin clathrate structure with Z ′ (host) = 16
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00451F
_journal_year                    2017
_chemical_formula_moiety         '((C18 H20 O1 S1), 0.33(C3 H8 O1))'
_chemical_formula_sum            'C19 H22.67 O1.33 S'
_chemical_formula_weight         304.43
_chemical_melting_point          383
_chemical_name_common
;
S-ThiaDianin's Compound 0.33 IPA solvate, Type II cell
;
_chemical_name_systematic
; 
4-p-hydroxyphenyl-2,2,4-trimethylthiachroman: 0.33 IPA solvate
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-13 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            72
_cell_length_a                   56.4934(4)
_cell_length_b                   56.4934(4)
_cell_length_c                   10.90410(10)
_cell_measurement_reflns_used    36612
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      75.8659
_cell_measurement_theta_min      3.1264
_cell_volume                     30138.1(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
;
Bruker SHELXTL, Mercury CSD 3.3 (Macrae et al., 2008) 
;
_computing_publication_material
;
Bruker SHELXTL, Mercury CSD 3.3 (Macrae et al., 2008) 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      295(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5598
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       71
_diffrn_reflns_limit_k_min       -59
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            95313
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.047
_diffrn_reflns_theta_min         3.129
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       Prism
_exptl_crystal_F_000             11760
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Isopropyl alcohol'
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.470
_refine_diff_density_max         0.924
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.000043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         13919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0850P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12538
_reflns_number_total             13919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00451f2.cif
_cod_data_source_block           p11123_1
_cod_original_cell_volume        30138.1(5)
_cod_database_code               7227996
_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   0.484
_shelx_estimated_absorpt_t_max   0.503
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
S1A S 0.96782(2) 0.09562(2) 0.35371(5) 0.06687(17) Uani 1 1 d . . .
O1A O 0.97397(6) 0.03584(5) 0.98247(18) 0.0927(6) Uani 1 1 d . . .
H1A H 0.9585(9) 0.0182(9) 0.985(4) 0.139 Uiso 1 1 d . U .
C2A C 0.94973(4) 0.06057(4) 0.40991(18) 0.0525(4) Uani 1 1 d . . .
C3A C 0.92534(4) 0.05679(4) 0.48597(17) 0.0514(4) Uani 1 1 d . . .
H3AA H 0.9149 0.0377 0.5091 0.062 Uiso 1 1 calc R U .
H3AB H 0.9138 0.0605 0.4328 0.062 Uiso 1 1 calc R U .
C4A C 0.93058(4) 0.07393(4) 0.60363(17) 0.0467(4) Uani 1 1 d . . .
C5A C 0.94895(4) 0.10445(4) 0.57763(17) 0.0459(4) Uani 1 1 d . . .
C6A C 0.94952(5) 0.12350(5) 0.6611(2) 0.0593(5) Uani 1 1 d . . .
H6AA H 0.9384 0.1171 0.7302 0.071 Uiso 1 1 calc R U .
C7A C 0.96577(6) 0.15126(5) 0.6456(2) 0.0687(6) Uani 1 1 d . . .
H7AA H 0.9656 0.1633 0.7036 0.082 Uiso 1 1 calc R U .
C8A C 0.98224(5) 0.16116(5) 0.5439(3) 0.0696(6) Uani 1 1 d . . .
H8AA H 0.9933 0.1799 0.5328 0.084 Uiso 1 1 calc R U .
C9A C 0.98221(4) 0.14323(5) 0.4587(2) 0.0626(5) Uani 1 1 d . . .
H9AA H 0.9932 0.1500 0.3893 0.075 Uiso 1 1 calc R U .
C10A C 0.96581(4) 0.11484(4) 0.47499(18) 0.0491(4) Uani 1 1 d . . .
C11A C 0.94240(4) 0.06434(4) 0.70700(16) 0.0469(4) Uani 1 1 d . . .
C12A C 0.92838(5) 0.03716(4) 0.7453(2) 0.0613(5) Uani 1 1 d . . .
H12A H 0.9118 0.0252 0.7083 0.074 Uiso 1 1 calc R U .
C13A C 0.93821(6) 0.02735(5) 0.8362(2) 0.0714(7) Uani 1 1 d . . .
H13A H 0.9283 0.0091 0.8593 0.086 Uiso 1 1 calc R U .
C14A C 0.96271(6) 0.04462(5) 0.89253(19) 0.0670(6) Uani 1 1 d . . .
C15A C 0.97703(5) 0.07186(5) 0.85898(19) 0.0604(5) Uani 1 1 d . . .
H15A H 0.9934 0.0838 0.8979 0.073 Uiso 1 1 calc R U .
C16A C 0.96690(4) 0.08134(4) 0.76714(17) 0.0503(4) Uani 1 1 d . . .
H16A H 0.9768 0.0997 0.7450 0.060 Uiso 1 1 calc R U .
C17A C 0.90201(4) 0.06845(6) 0.6441(2) 0.0669(6) Uani 1 1 d . . .
H17A H 0.9035 0.0769 0.7221 0.100 Uiso 1 1 calc R U .
H17B H 0.8898 0.0491 0.6509 0.100 Uiso 1 1 calc R U .
H17C H 0.8951 0.0759 0.5844 0.100 Uiso 1 1 calc R U .
C18A C 0.96944(6) 0.05437(6) 0.4774(2) 0.0716(6) Uani 1 1 d . . .
H18A H 0.9597 0.0362 0.5107 0.107 Uiso 1 1 calc R U .
H18B H 0.9780 0.0673 0.5428 0.107 Uiso 1 1 calc R U .
H18C H 0.9832 0.0557 0.4215 0.107 Uiso 1 1 calc R U .
C19A C 0.93926(6) 0.04297(6) 0.2944(2) 0.0749(7) Uani 1 1 d . . .
H19A H 0.9302 0.0240 0.3168 0.112 Uiso 1 1 calc R U .
H19B H 0.9544 0.0470 0.2413 0.112 Uiso 1 1 calc R U .
H19C H 0.9266 0.0468 0.2526 0.112 Uiso 1 1 calc R U .
S1B S 1.04724(2) 0.30015(2) 0.97039(5) 0.06647(17) Uani 1 1 d . . .
O1B O 1.10984(3) 0.32241(3) 0.32436(13) 0.0515(3) Uani 1 1 d . . .
H1B H 1.1186(6) 0.3154(6) 0.306(3) 0.077 Uiso 1 1 d . U .
C2B C 1.06776(4) 0.28620(4) 0.91033(16) 0.0469(4) Uani 1 1 d . . .
C3B C 1.04964(4) 0.26141(3) 0.83070(15) 0.0424(4) Uani 1 1 d . . .
H3BA H 1.0355 0.2478 0.8832 0.051 Uiso 1 1 calc R U .
H3BB H 1.0607 0.2538 0.8031 0.051 Uiso 1 1 calc R U .
C4B C 1.03543(3) 0.26485(3) 0.71677(15) 0.0379(3) Uani 1 1 d . . .
C5B C 1.01904(3) 0.27881(4) 0.74885(15) 0.0409(4) Uani 1 1 d . . .
C6B C 0.99830(4) 0.27612(5) 0.66978(18) 0.0537(5) Uani 1 1 d . . .
H6BA H 0.9942 0.2649 0.6013 0.064 Uiso 1 1 calc R U .
C7B C 0.98371(4) 0.28941(5) 0.6894(2) 0.0641(6) Uani 1 1 d . . .
H7BA H 0.9703 0.2874 0.6340 0.077 Uiso 1 1 calc R U .
C8B C 0.98914(5) 0.30573(5) 0.7913(2) 0.0668(6) Uani 1 1 d . . .
H8BA H 0.9794 0.3148 0.8052 0.080 Uiso 1 1 calc R U .
C9B C 1.00900(5) 0.30851(4) 0.8724(2) 0.0609(5) Uani 1 1 d . . .
H9BA H 1.0125 0.3194 0.9418 0.073 Uiso 1 1 calc R U .
C10B C 1.02409(4) 0.29528(4) 0.85240(17) 0.0460(4) Uani 1 1 d . . .
C11B C 1.05589(3) 0.28056(3) 0.61237(14) 0.0358(3) Uani 1 1 d . . .
C12B C 1.07234(4) 0.27096(3) 0.56312(16) 0.0423(4) Uani 1 1 d . . .
H12B H 1.0711 0.2551 0.5953 0.051 Uiso 1 1 calc R U .
C13B C 1.09047(4) 0.28429(4) 0.46749(17) 0.0436(4) Uani 1 1 d . . .
H13B H 1.1012 0.2774 0.4367 0.052 Uiso 1 1 calc R U .
C14B C 1.09246(3) 0.30780(3) 0.41840(15) 0.0388(3) Uani 1 1 d . . .
C15B C 1.07655(4) 0.31782(3) 0.46559(15) 0.0403(3) Uani 1 1 d . . .
H15B H 1.0778 0.3337 0.4332 0.048 Uiso 1 1 calc R U .
C16B C 1.05868(3) 0.30433(3) 0.56102(15) 0.0395(3) Uani 1 1 d . . .
H16B H 1.0482 0.3114 0.5919 0.047 Uiso 1 1 calc R U .
C17B C 1.01590(4) 0.23532(4) 0.67263(18) 0.0514(4) Uani 1 1 d . . .
H17D H 1.0077 0.2358 0.5962 0.077 Uiso 1 1 calc R U .
H17E H 1.0018 0.2259 0.7327 0.077 Uiso 1 1 calc R U .
H17F H 1.0260 0.2260 0.6616 0.077 Uiso 1 1 calc R U .
C18B C 1.07648(5) 0.27675(6) 1.0247(2) 0.0684(6) Uani 1 1 d . . .
H18D H 1.0885 0.2701 1.0013 0.103 Uiso 1 1 calc R U .
H18E H 1.0606 0.2624 1.0641 0.103 Uiso 1 1 calc R U .
H18F H 1.0858 0.2918 1.0803 0.103 Uiso 1 1 calc R U .
C19B C 1.09296(5) 0.30835(5) 0.8450(2) 0.0690(7) Uani 1 1 d . . .
H19D H 1.1031 0.3005 0.8103 0.104 Uiso 1 1 calc R U .
H19E H 1.1043 0.3223 0.9027 0.104 Uiso 1 1 calc R U .
H19F H 1.0874 0.3162 0.7809 0.104 Uiso 1 1 calc R U .
S1C S 1.21059(2) 0.23291(2) 0.99674(5) 0.05578(14) Uani 1 1 d . . .
O1C O 1.19955(3) 0.28921(3) 0.36251(13) 0.0496(3) Uani 1 1 d . . .
H1C H 1.2064(6) 0.3058(6) 0.356(3) 0.074 Uiso 1 1 d . U .
C2C C 1.22466(4) 0.26767(4) 0.93957(16) 0.0431(4) Uani 1 1 d . . .
C3C C 1.25035(3) 0.27473(4) 0.86566(16) 0.0432(4) Uani 1 1 d . . .
H3CA H 1.2629 0.2729 0.9199 0.052 Uiso 1 1 calc R U .
H3CB H 1.2589 0.2939 0.8432 0.052 Uiso 1 1 calc R U .
C4C C 1.24767(3) 0.25842(4) 0.74803(15) 0.0394(3) Uani 1 1 d . . .
C5C C 1.23165(4) 0.22763(4) 0.77131(15) 0.0427(4) Uani 1 1 d . . .
C6C C 1.23338(6) 0.21011(5) 0.68545(19) 0.0623(6) Uani 1 1 d . . .
H6CA H 1.2452 0.2177 0.6192 0.075 Uiso 1 1 calc R U .
C7C C 1.21838(7) 0.18217(5) 0.6951(2) 0.0760(8) Uani 1 1 d . . .
H7CA H 1.2200 0.1712 0.6359 0.091 Uiso 1 1 calc R U .
C8C C 1.20090(6) 0.17043(5) 0.7926(3) 0.0749(7) Uani 1 1 d . . .
H8CA H 1.1904 0.1515 0.7991 0.090 Uiso 1 1 calc R U .
C9C C 1.19903(5) 0.18687(4) 0.8806(2) 0.0625(5) Uani 1 1 d . . .
H9CA H 1.1875 0.1789 0.9473 0.075 Uiso 1 1 calc R U .
C10C C 1.21423(4) 0.21539(4) 0.87121(17) 0.0451(4) Uani 1 1 d . . .
C11C C 1.23433(3) 0.26616(3) 0.64382(14) 0.0362(3) Uani 1 1 d . . .
C12C C 1.24614(4) 0.29330(4) 0.60656(17) 0.0441(4) Uani 1 1 d . . .
H12C H 1.2621 0.3063 0.6448 0.053 Uiso 1 1 calc R U .
C13C C 1.23499(4) 0.30152(3) 0.51469(17) 0.0451(4) Uani 1 1 d . . .
H13C H 1.2432 0.3199 0.4929 0.054 Uiso 1 1 calc R U .
C14C C 1.21154(3) 0.28234(3) 0.45535(15) 0.0380(3) Uani 1 1 d . . .
C15C C 1.19939(3) 0.25525(3) 0.48949(15) 0.0395(3) Uani 1 1 d . . .
H15C H 1.1837 0.2422 0.4498 0.047 Uiso 1 1 calc R U .
C16C C 1.21064(3) 0.24742(3) 0.58296(15) 0.0389(3) Uani 1 1 d . . .
H16C H 1.2021 0.2291 0.6057 0.047 Uiso 1 1 calc R U .
C17C C 1.27735(4) 0.26731(5) 0.70981(19) 0.0578(5) Uani 1 1 d . . .
H17G H 1.2853 0.2608 0.7692 0.087 Uiso 1 1 calc R U .
H17H H 1.2879 0.2869 0.7057 0.087 Uiso 1 1 calc R U .
H17I H 1.2773 0.2597 0.6309 0.087 Uiso 1 1 calc R U .
C18C C 1.20288(4) 0.27060(5) 0.86992(19) 0.0560(5) Uani 1 1 d . . .
H18G H 1.2108 0.2887 0.8360 0.084 Uiso 1 1 calc R U .
H18H H 1.1884 0.2676 0.9250 0.084 Uiso 1 1 calc R U .
H18I H 1.1957 0.2574 0.8049 0.084 Uiso 1 1 calc R U .
C19C C 1.23291(5) 0.28553(5) 1.0543(2) 0.0684(6) Uani 1 1 d . . .
H19G H 1.2399 0.3043 1.0311 0.103 Uiso 1 1 calc R U .
H19H H 1.2467 0.2838 1.0979 0.103 Uiso 1 1 calc R U .
H19I H 1.2172 0.2798 1.1062 0.103 Uiso 1 1 calc R U .
S1D S 1.07886(2) 0.20548(2) -0.31674(5) 0.06440(16) Uani 1 1 d . . .
O1D O 1.14391(3) 0.26546(3) 0.31599(14) 0.0560(3) Uani 1 1 d . . .
H1D H 1.1585(6) 0.2695(6) 0.328(3) 0.084 Uiso 1 1 d . U .
C2D C 1.11451(4) 0.22241(4) -0.26800(17) 0.0500(4) Uani 1 1 d . . .
C3D C 1.11949(4) 0.20177(4) -0.19885(17) 0.0491(4) Uani 1 1 d . . .
H3DA H 1.1388 0.2107 -0.1790 0.059 Uiso 1 1 calc R U .
H3DB H 1.1158 0.1870 -0.2552 0.059 Uiso 1 1 calc R U .
C4D C 1.10344(4) 0.18867(4) -0.07954(16) 0.0439(4) Uani 1 1 d . . .
C5D C 1.07275(4) 0.17641(4) -0.09811(16) 0.0451(4) Uani 1 1 d . . .
C6D C 1.05463(4) 0.15737(4) -0.01313(19) 0.0584(5) Uani 1 1 d . . .
H6DA H 1.0618 0.1525 0.0528 0.070 Uiso 1 1 calc R U .
C7D C 1.02663(5) 0.14550(5) -0.0230(2) 0.0674(6) Uani 1 1 d . . .
H7DA H 1.0153 0.1330 0.0357 0.081 Uiso 1 1 calc R U .
C8D C 1.01561(4) 0.15220(5) -0.1198(2) 0.0659(6) Uani 1 1 d . . .
H8DA H 0.9967 0.1441 -0.1277 0.079 Uiso 1 1 calc R U .
C9D C 1.03254(4) 0.17081(5) -0.2046(2) 0.0594(5) Uani 1 1 d . . .
H9DA H 1.0250 0.1754 -0.2699 0.071 Uiso 1 1 calc R U .
C10D C 1.06104(4) 0.18320(4) -0.19519(17) 0.0473(4) Uani 1 1 d . . .
C11D C 1.11381(3) 0.20920(4) 0.02710(15) 0.0410(4) Uani 1 1 d . . .
C12D C 1.14055(4) 0.21987(4) 0.06866(18) 0.0484(4) Uani 1 1 d . . .
H12D H 1.1518 0.2144 0.0307 0.058 Uiso 1 1 calc R U .
C13D C 1.15095(4) 0.23830(4) 0.16437(18) 0.0496(4) Uani 1 1 d . . .
H13D H 1.1689 0.2451 0.1898 0.059 Uiso 1 1 calc R U .
C14D C 1.13462(4) 0.24662(4) 0.22214(16) 0.0444(4) Uani 1 1 d . . .
C15D C 1.10800(4) 0.23646(4) 0.18327(17) 0.0478(4) Uani 1 1 d . . .
H15D H 1.0969 0.2420 0.2218 0.057 Uiso 1 1 calc R U .
C16D C 1.09785(4) 0.21806(4) 0.08691(17) 0.0457(4) Uani 1 1 d . . .
H16D H 1.0799 0.2114 0.0615 0.055 Uiso 1 1 calc R U .
C17D C 1.10946(5) 0.16543(5) -0.0485(2) 0.0603(5) Uani 1 1 d . . .
H17J H 1.1029 0.1587 0.0325 0.090 Uiso 1 1 calc R U .
H17K H 1.1288 0.1724 -0.0519 0.090 Uiso 1 1 calc R U .
H17L H 1.1004 0.1509 -0.1067 0.090 Uiso 1 1 calc R U .
C18D C 1.12143(6) 0.24815(5) -0.1965(2) 0.0667(6) Uani 1 1 d . . .
H18J H 1.1401 0.2567 -0.1692 0.100 Uiso 1 1 calc R U .
H18K H 1.1095 0.2435 -0.1268 0.100 Uiso 1 1 calc R U .
H18L H 1.1191 0.2606 -0.2484 0.100 Uiso 1 1 calc R U .
C19D C 1.13097(6) 0.23027(6) -0.3873(2) 0.0761(7) Uani 1 1 d . . .
H19J H 1.1501 0.2410 -0.3688 0.114 Uiso 1 1 calc R U .
H19K H 1.1256 0.2407 -0.4377 0.114 Uiso 1 1 calc R U .
H19L H 1.1275 0.2140 -0.4302 0.114 Uiso 1 1 calc R U .
O1E O 1.14311(4) 0.31034(4) 0.20994(18) 0.0818(6) Uani 1 1 d . . .
H1E H 1.1450(8) 0.2963(8) 0.243(3) 0.123 Uiso 1 1 d . U .
C1E C 1.15993(10) 0.32341(9) 0.1152(5) 0.138(2) Uani 1 1 d . . .
H1EA H 1.1755 0.3334 0.1705 0.165 Uiso 1 1 calc R U .
C2E C 1.16077(9) 0.34807(7) 0.0778(4) 0.1105(12) Uani 1 1 d . . .
H2EA H 1.1732 0.3560 0.0102 0.166 Uiso 1 1 calc R U .
H2EB H 1.1428 0.3441 0.0530 0.166 Uiso 1 1 calc R U .
H2EC H 1.1669 0.3607 0.1450 0.166 Uiso 1 1 calc R U .
C3E C 1.17354(11) 0.31282(9) 0.0512(4) 0.144(2) Uani 1 1 d . . .
H3EA H 1.1844 0.3254 -0.0123 0.216 Uiso 1 1 calc R U .
H3EB H 1.1852 0.3101 0.1061 0.216 Uiso 1 1 calc R U .
H3EC H 1.1605 0.2957 0.0151 0.216 Uiso 1 1 calc R U .
O1F O 0.9875(2) -0.0053(5) 0.8720(10) 0.191(6) Uiso 0.3333 1 d . . P
C1F C 1.0000 0.0000 0.7540(15) 0.199(5) Uiso 1 3 d S . P
C2F C 1.0121(3) -0.0134(3) 0.7264(13) 0.126(4) Uiso 0.3333 1 d . . P
C3F C 0.9923(4) 0.0177(4) 0.6859(14) 0.141(5) Uiso 0.3333 1 d . . P
H1FB H 1.0000 0.0000 0.9259 0.212 Uiso 1 3 d S U P
H1FA H 1.0168 0.0152 0.7811 0.170 Uiso 0.3333 1 d . U P
H2FA H 1.0127 -0.0232 0.7966 0.212 Uiso 0.3333 1 d . U P
H2FB H 1.0020 -0.0263 0.6615 0.212 Uiso 0.3333 1 d . U P
H2FC H 1.0302 -0.0011 0.6980 0.212 Uiso 0.3333 1 d . U P
H3FA H 1.0002 0.0218 0.6064 0.212 Uiso 0.3333 1 d . U P
H3FB H 0.9731 0.0099 0.6829 0.212 Uiso 0.3333 1 d . U P
H3FC H 0.9998 0.0353 0.7315 0.212 Uiso 0.3333 1 d . U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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
C10A S1A C2A 104.18(9) . .
C14A O1A H1A 93(3) . .
C18A C2A C19A 109.9(2) . .
C18A C2A C3A 114.80(18) . .
C19A C2A C3A 109.11(18) . .
C18A C2A S1A 109.72(17) . .
C19A C2A S1A 104.73(16) . .
C3A C2A S1A 108.10(15) . .
C2A C3A C4A 119.10(16) . .
C2A C3A H3AA 107.5 . .
C4A C3A H3AA 107.5 . .
C2A C3A H3AB 107.5 . .
C4A C3A H3AB 107.5 . .
H3AA C3A H3AB 107.0 . .
C5A C4A C11A 111.28(15) . .
C5A C4A C3A 111.22(15) . .
C11A C4A C3A 111.64(16) . .
C5A C4A C17A 109.27(18) . .
C11A C4A C17A 108.24(16) . .
C3A C4A C17A 104.94(16) . .
C10A C5A C6A 116.80(19) . .
C10A C5A C4A 123.94(17) . .
C6A C5A C4A 119.25(18) . .
C7A C6A C5A 122.9(2) . .
C7A C6A H6AA 118.5 . .
C5A C6A H6AA 118.5 . .
C8A C7A C6A 119.5(2) . .
C8A C7A H7AA 120.2 . .
C6A C7A H7AA 120.2 . .
C9A C8A C7A 119.7(2) . .
C9A C8A H8AA 120.2 . .
C7A C8A H8AA 120.2 . .
C8A C9A C10A 120.8(2) . .
C8A C9A H9AA 119.6 . .
C10A C9A H9AA 119.6 . .
C5A C10A C9A 120.2(2) . .
C5A C10A S1A 126.01(16) . .
C9A C10A S1A 113.70(17) . .
C16A C11A C12A 116.07(19) . .
C16A C11A C4A 123.96(17) . .
C12A C11A C4A 119.97(18) . .
C13A C12A C11A 122.5(2) . .
C13A C12A H12A 118.8 . .
C11A C12A H12A 118.8 . .
C14A C13A C12A 120.0(2) . .
C14A C13A H13A 120.0 . .
C12A C13A H13A 120.0 . .
C13A C14A C15A 119.5(2) . .
C13A C14A O1A 122.7(2) . .
C15A C14A O1A 117.8(2) . .
C14A C15A C16A 119.7(2) . .
C14A C15A H15A 120.1 . .
C16A C15A H15A 120.1 . .
C15A C16A C11A 122.3(2) . .
C15A C16A H16A 118.9 . .
C11A C16A H16A 118.9 . .
C4A C17A H17A 109.5 . .
C4A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C4A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C2A C18A H18A 109.5 . .
C2A C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C2A C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C2A C19A H19A 109.5 . .
C2A C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C2A C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C10B S1B C2B 104.75(9) . .
C14B O1B H1B 109(2) . .
C19B C2B C3B 114.24(16) . .
C19B C2B C18B 109.63(17) . .
C3B C2B C18B 109.17(17) . .
C19B C2B S1B 110.42(16) . .
C3B C2B S1B 108.78(13) . .
C18B C2B S1B 104.10(15) . .
C2B C3B C4B 119.66(14) . .
C2B C3B H3BA 107.4 . .
C4B C3B H3BA 107.4 . .
C2B C3B H3BB 107.4 . .
C4B C3B H3BB 107.4 . .
H3BA C3B H3BB 106.9 . .
C5B C4B C3B 111.63(14) . .
C5B C4B C17B 109.80(14) . .
C3B C4B C17B 104.49(14) . .
C5B C4B C11B 110.13(13) . .
C3B C4B C11B 112.21(13) . .
C17B C4B C11B 108.38(13) . .
C10B C5B C6B 116.80(17) . .
C10B C5B C4B 123.62(16) . .
C6B C5B C4B 119.54(16) . .
C7B C6B C5B 122.7(2) . .
C7B C6B H6BA 118.7 . .
C5B C6B H6BA 118.7 . .
C8B C7B C6B 119.7(2) . .
C8B C7B H7BA 120.2 . .
C6B C7B H7BA 120.2 . .
C9B C8B C7B 119.4(2) . .
C9B C8B H8BA 120.3 . .
C7B C8B H8BA 120.3 . .
C8B C9B C10B 121.1(2) . .
C8B C9B H9BA 119.4 . .
C10B C9B H9BA 119.4 . .
C5B C10B C9B 120.25(19) . .
C5B C10B S1B 125.74(15) . .
C9B C10B S1B 113.93(16) . .
C16B C11B C12B 116.39(15) . .
C16B C11B C4B 122.83(15) . .
C12B C11B C4B 120.77(14) . .
C13B C12B C11B 122.09(15) . .
C13B C12B H12B 119.0 . .
C11B C12B H12B 119.0 . .
C14B C13B C12B 119.65(16) . .
C14B C13B H13B 120.2 . .
C12B C13B H13B 120.2 . .
O1B C14B C15B 116.66(15) . .
O1B C14B C13B 123.81(15) . .
C15B C14B C13B 119.53(15) . .
C14B C15B C16B 120.00(15) . .
C14B C15B H15B 120.0 . .
C16B C15B H15B 120.0 . .
C15B C16B C11B 122.34(15) . .
C15B C16B H16B 118.8 . .
C11B C16B H16B 118.8 . .
C4B C17B H17D 109.5 . .
C4B C17B H17E 109.5 . .
H17D C17B H17E 109.5 . .
C4B C17B H17F 109.5 . .
H17D C17B H17F 109.5 . .
H17E C17B H17F 109.5 . .
C2B C18B H18D 109.5 . .
C2B C18B H18E 109.5 . .
H18D C18B H18E 109.5 . .
C2B C18B H18F 109.5 . .
H18D C18B H18F 109.5 . .
H18E C18B H18F 109.5 . .
C2B C19B H19D 109.5 . .
C2B C19B H19E 109.5 . .
H19D C19B H19E 109.5 . .
C2B C19B H19F 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C10C S1C C2C 103.26(8) . .
C14C O1C H1C 112(2) . .
C18C C2C C19C 109.43(17) . .
C18C C2C C3C 114.95(15) . .
C19C C2C C3C 108.88(16) . .
C18C C2C S1C 110.30(14) . .
C19C C2C S1C 104.86(15) . .
C3C C2C S1C 107.91(12) . .
C2C C3C C4C 119.06(14) . .
C2C C3C H3CA 107.6 . .
C4C C3C H3CA 107.6 . .
C2C C3C H3CB 107.6 . .
C4C C3C H3CB 107.6 . .
H3CA C3C H3CB 107.0 . .
C5C C4C C3C 111.55(14) . .
C5C C4C C11C 110.49(14) . .
C3C C4C C11C 111.08(14) . .
C5C C4C C17C 110.04(15) . .
C3C C4C C17C 105.25(15) . .
C11C C4C C17C 108.25(14) . .
C10C C5C C6C 116.87(18) . .
C10C C5C C4C 124.22(15) . .
C6C C5C C4C 118.85(17) . .
C7C C6C C5C 122.7(2) . .
C7C C6C H6CA 118.6 . .
C5C C6C H6CA 118.6 . .
C6C C7C C8C 119.7(2) . .
C6C C7C H7CA 120.2 . .
C8C C7C H7CA 120.2 . .
C7C C8C C9C 119.5(2) . .
C7C C8C H8CA 120.2 . .
C9C C8C H8CA 120.2 . .
C8C C9C C10C 121.1(2) . .
C8C C9C H9CA 119.5 . .
C10C C9C H9CA 119.5 . .
C5C C10C C9C 120.09(19) . .
C5C C10C S1C 125.40(14) . .
C9C C10C S1C 114.42(16) . .
C16C C11C C12C 116.59(15) . .
C16C C11C C4C 123.79(15) . .
C12C C11C C4C 119.62(15) . .
C13C C12C C11C 122.28(16) . .
C13C C12C H12C 118.9 . .
C11C C12C H12C 118.9 . .
C12C C13C C14C 119.65(16) . .
C12C C13C H13C 120.2 . .
C14C C13C H13C 120.2 . .
O1C C14C C15C 117.97(15) . .
O1C C14C C13C 122.42(15) . .
C15C C14C C13C 119.60(15) . .
C14C C15C C16C 119.97(15) . .
C14C C15C H15C 120.0 . .
C16C C15C H15C 120.0 . .
C15C C16C C11C 121.91(15) . .
C15C C16C H16C 119.0 . .
C11C C16C H16C 119.0 . .
C4C C17C H17G 109.5 . .
C4C C17C H17H 109.5 . .
H17G C17C H17H 109.5 . .
C4C C17C H17I 109.5 . .
H17G C17C H17I 109.5 . .
H17H C17C H17I 109.5 . .
C2C C18C H18G 109.5 . .
C2C C18C H18H 109.5 . .
H18G C18C H18H 109.5 . .
C2C C18C H18I 109.5 . .
H18G C18C H18I 109.5 . .
H18H C18C H18I 109.5 . .
C2C C19C H19G 109.5 . .
C2C C19C H19H 109.5 . .
H19G C19C H19H 109.5 . .
C2C C19C H19I 109.5 . .
H19G C19C H19I 109.5 . .
H19H C19C H19I 109.5 . .
C10D S1D C2D 104.05(9) . .
C14D O1D H1D 108(2) . .
C18D C2D C3D 114.83(17) . .
C18D C2D C19D 109.30(19) . .
C3D C2D C19D 108.89(18) . .
C18D C2D S1D 109.86(16) . .
C3D C2D S1D 108.66(14) . .
C19D C2D S1D 104.82(16) . .
C2D C3D C4D 119.51(15) . .
C2D C3D H3DA 107.4 . .
C4D C3D H3DA 107.4 . .
C2D C3D H3DB 107.4 . .
C4D C3D H3DB 107.4 . .
H3DA C3D H3DB 107.0 . .
C5D C4D C11D 111.18(14) . .
C5D C4D C3D 111.55(15) . .
C11D C4D C3D 111.37(15) . .
C5D C4D C17D 108.98(16) . .
C11D C4D C17D 108.16(15) . .
C3D C4D C17D 105.35(16) . .
C10D C5D C6D 116.52(18) . .
C10D C5D C4D 124.16(17) . .
C6D C5D C4D 119.32(17) . .
C7D C6D C5D 122.8(2) . .
C7D C6D H6DA 118.6 . .
C5D C6D H6DA 118.6 . .
C8D C7D C6D 119.6(2) . .
C8D C7D H7DA 120.2 . .
C6D C7D H7DA 120.2 . .
C9D C8D C7D 119.5(2) . .
C9D C8D H8DA 120.2 . .
C7D C8D H8DA 120.2 . .
C8D C9D C10D 121.5(2) . .
C8D C9D H9DA 119.3 . .
C10D C9D H9DA 119.3 . .
C5D C10D C9D 120.03(19) . .
C5D C10D S1D 125.93(15) . .
C9D C10D S1D 113.97(16) . .
C16D C11D C12D 116.68(17) . .
C16D C11D C4D 123.68(15) . .
C12D C11D C4D 119.64(16) . .
C13D C12D C11D 122.18(18) . .
C13D C12D H12D 118.9 . .
C11D C12D H12D 118.9 . .
C14D C13D C12D 119.83(17) . .
C14D C13D H13D 120.1 . .
C12D C13D H13D 120.1 . .
O1D C14D C13D 122.79(17) . .
O1D C14D C15D 117.64(17) . .
C13D C14D C15D 119.54(17) . .
C14D C15D C16D 120.04(17) . .
C14D C15D H15D 120.0 . .
C16D C15D H15D 120.0 . .
C15D C16D C11D 121.72(16) . .
C15D C16D H16D 119.1 . .
C11D C16D H16D 119.1 . .
C4D C17D H17J 109.5 . .
C4D C17D H17K 109.5 . .
H17J C17D H17K 109.5 . .
C4D C17D H17L 109.5 . .
H17J C17D H17L 109.5 . .
H17K C17D H17L 109.5 . .
C2D C18D H18J 109.5 . .
C2D C18D H18K 109.5 . .
H18J C18D H18K 109.5 . .
C2D C18D H18L 109.5 . .
H18J C18D H18L 109.5 . .
H18K C18D H18L 109.5 . .
C2D C19D H19J 109.5 . .
C2D C19D H19K 109.5 . .
H19J C19D H19K 109.5 . .
C2D C19D H19L 109.5 . .
H19J C19D H19L 109.5 . .
H19K C19D H19L 109.5 . .
C1E O1E H1E 115(2) . .
O1E C1E C3E 123.0(3) . .
O1E C1E C2E 115.1(3) . .
C3E C1E C2E 121.7(3) . .
O1E C1E H1EA 91.6 . .
C3E C1E H1EA 91.6 . .
C2E C1E H1EA 91.6 . .
C1E C2E H2EA 109.5 . .
C1E C2E H2EB 109.5 . .
H2EA C2E H2EB 109.5 . .
C1E C2E H2EC 109.5 . .
H2EA C2E H2EC 109.5 . .
H2EB C2E H2EC 109.5 . .
C1E C3E H3EA 109.5 . .
C1E C3E H3EB 109.5 . .
H3EA C3E H3EB 109.5 . .
C1E C3E H3EC 109.5 . .
H3EA C3E H3EC 109.5 . .
H3EB C3E H3EC 109.5 . .
O1F O1F O1F 59.994(14) 3_765 2_645
O1F O1F C1F 68.1(5) 3_765 .
O1F O1F C1F 68.1(5) 2_645 .
O1F O1F C2F 110.0(10) 3_765 3_765
O1F O1F C2F 107.2(12) 2_645 3_765
C1F O1F C2F 47.2(6) . 3_765
O1F O1F H1FB 51.2 3_765 .
O1F O1F H1FB 51.3 2_645 .
C1F O1F H1FB 108.2 . .
C2F O1F H1FB 155.2 3_765 .
C2F C1F C2F 114.6(8) 3_765 2_645
C2F C1F C2F 114.7(8) 3_765 .
C2F C1F C2F 114.6(8) 2_645 .
C2F C1F O1F 78.1(9) 3_765 .
C2F C1F O1F 113.5(14) 2_645 .
C2F C1F O1F 116.4(14) . .
C2F C1F O1F 116.4(14) 3_765 3_765
C2F C1F O1F 78.1(9) 2_645 3_765
C2F C1F O1F 113.4(14) . 3_765
O1F C1F O1F 43.9(9) . 3_765
C2F C1F O1F 113.5(14) 3_765 2_645
C2F C1F O1F 116.4(14) 2_645 2_645
C2F C1F O1F 78.1(9) . 2_645
O1F C1F O1F 43.9(9) . 2_645
O1F C1F O1F 43.9(9) 3_765 2_645
C2F C1F C3F 47.7(8) 3_765 2_645
C2F C1F C3F 134.8(16) 2_645 2_645
C2F C1F C3F 67.2(9) . 2_645
O1F C1F C3F 103.1(10) . 2_645
O1F C1F C3F 145.4(12) 3_765 2_645
O1F C1F C3F 108.2(11) 2_645 2_645
C2F C1F C3F 134.8(16) 3_765 3_765
C2F C1F C3F 67.2(9) 2_645 3_765
C2F C1F C3F 47.7(8) . 3_765
O1F C1F C3F 145.4(12) . 3_765
O1F C1F C3F 108.2(11) 3_765 3_765
O1F C1F C3F 103.1(10) 2_645 3_765
C3F C1F C3F 96.9(11) 2_645 3_765
C2F C1F C3F 67.2(9) 3_765 .
C2F C1F C3F 47.7(8) 2_645 .
C2F C1F C3F 134.8(16) . .
O1F C1F C3F 108.2(11) . .
O1F C1F C3F 103.1(10) 3_765 .
O1F C1F C3F 145.4(12) 2_645 .
C3F C1F C3F 96.9(11) 2_645 .
C3F C1F C3F 96.9(11) 3_765 .
C2F C1F H1FA 154.0 3_765 .
C2F C1F H1FA 45.6 2_645 .
C2F C1F H1FA 91.0 . .
O1F C1F H1FA 94.3 . .
O1F C1F H1FA 50.6 3_765 .
O1F C1F H1FA 73.9 2_645 .
C3F C1F H1FA 156.5 2_645 .
C3F C1F H1FA 60.5 3_765 .
C3F C1F H1FA 92.4 . .
C3F C2F C1F 75.1(13) 3_765 .
C3F C2F C3F 111.0(19) 3_765 2_645
C1F C2F C3F 62.4(9) . 2_645
C3F C2F O1F 104.4(15) 3_765 2_645
C1F C2F O1F 54.7(9) . 2_645
C3F C2F O1F 92.7(12) 2_645 2_645
C3F C2F H2FA 136.6 3_765 .
C1F C2F H2FA 109.5 . .
C3F C2F H2FA 108.7 2_645 .
O1F C2F H2FA 56.5 2_645 .
C3F C2F H2FB 109.9 3_765 .
C1F C2F H2FB 109.3 . .
C3F C2F H2FB 49.9 2_645 .
O1F C2F H2FB 136.1 2_645 .
H2FA C2F H2FB 108.8 . .
C3F C2F H2FC 37.5 3_765 .
C1F C2F H2FC 110.2 . .
C3F C2F H2FC 140.3 2_645 .
O1F C2F H2FC 115.1 2_645 .
H2FA C2F H2FC 110.2 . .
H2FB C2F H2FC 108.8 . .
C2F C3F C1F 57.2(11) 2_645 .
C2F C3F C2F 107.4(19) 2_645 3_765
C1F C3F C2F 50.4(8) . 3_765
C2F C3F H3FA 89.4 2_645 .
C1F C3F H3FA 111.4 . .
C2F C3F H3FA 119.9 3_765 .
C2F C3F H3FB 158.9 2_645 .
C1F C3F H3FB 110.9 . .
C2F C3F H3FB 61.8 3_765 .
H3FA C3F H3FB 111.6 . .
C2F C3F H3FC 65.0 2_645 .
C1F C3F H3FC 107.6 . .
C2F C3F H3FC 132.2 3_765 .
H3FA C3F H3FC 107.5 . .
H3FB C3F H3FC 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1A C10A 1.750(2) .
S1A C2A 1.821(2) .
O1A C14A 1.389(3) .
O1A H1A 0.94(4) .
C2A C18A 1.514(3) .
C2A C19A 1.528(3) .
C2A C3A 1.529(3) .
C3A C4A 1.544(3) .
C3A H3AA 0.9700 .
C3A H3AB 0.9700 .
C4A C5A 1.530(3) .
C4A C11A 1.540(3) .
C4A C17A 1.548(3) .
C5A C10A 1.395(3) .
C5A C6A 1.398(3) .
C6A C7A 1.375(3) .
C6A H6AA 0.9300 .
C7A C8A 1.374(4) .
C7A H7AA 0.9300 .
C8A C9A 1.374(4) .
C8A H8AA 0.9300 .
C9A C10A 1.406(3) .
C9A H9AA 0.9300 .
C11A C16A 1.392(3) .
C11A C12A 1.394(3) .
C12A C13A 1.380(3) .
C12A H12A 0.9300 .
C13A C14A 1.377(4) .
C13A H13A 0.9300 .
C14A C15A 1.382(3) .
C15A C16A 1.387(3) .
C15A H15A 0.9300 .
C16A H16A 0.9300 .
C17A H17A 0.9600 .
C17A H17B 0.9600 .
C17A H17C 0.9600 .
C18A H18A 0.9600 .
C18A H18B 0.9600 .
C18A H18C 0.9600 .
C19A H19A 0.9600 .
C19A H19B 0.9600 .
C19A H19C 0.9600 .
S1B C10B 1.755(2) .
S1B C2B 1.819(2) .
O1B C14B 1.373(2) .
O1B H1B 0.80(3) .
C2B C19B 1.522(3) .
C2B C3B 1.526(2) .
C2B C18B 1.531(3) .
C3B C4B 1.543(2) .
C3B H3BA 0.9700 .
C3B H3BB 0.9700 .
C4B C5B 1.527(2) .
C4B C17B 1.546(2) .
C4B C11B 1.547(2) .
C5B C10B 1.399(2) .
C5B C6B 1.400(3) .
C6B C7B 1.382(3) .
C6B H6BA 0.9300 .
C7B C8B 1.377(4) .
C7B H7BA 0.9300 .
C8B C9B 1.375(4) .
C8B H8BA 0.9300 .
C9B C10B 1.404(3) .
C9B H9BA 0.9300 .
C11B C16B 1.389(2) .
C11B C12B 1.397(2) .
C12B C13B 1.390(2) .
C12B H12B 0.9300 .
C13B C14B 1.384(2) .
C13B H13B 0.9300 .
C14B C15B 1.380(2) .
C15B C16B 1.383(2) .
C15B H15B 0.9300 .
C16B H16B 0.9300 .
C17B H17D 0.9600 .
C17B H17E 0.9600 .
C17B H17F 0.9600 .
C18B H18D 0.9600 .
C18B H18E 0.9600 .
C18B H18F 0.9600 .
C19B H19D 0.9600 .
C19B H19E 0.9600 .
C19B H19F 0.9600 .
S1C C10C 1.761(2) .
S1C C2C 1.8207(19) .
O1C C14C 1.378(2) .
O1C H1C 0.82(3) .
C2C C18C 1.524(3) .
C2C C19C 1.527(3) .
C2C C3C 1.529(2) .
C3C C4C 1.542(2) .
C3C H3CA 0.9700 .
C3C H3CB 0.9700 .
C4C C5C 1.528(2) .
C4C C11C 1.542(2) .
C4C C17C 1.548(2) .
C5C C10C 1.397(3) .
C5C C6C 1.401(3) .
C6C C7C 1.372(4) .
C6C H6CA 0.9300 .
C7C C8C 1.375(4) .
C7C H7CA 0.9300 .
C8C C9C 1.376(4) .
C8C H8CA 0.9300 .
C9C C10C 1.400(3) .
C9C H9CA 0.9300 .
C11C C16C 1.391(2) .
C11C C12C 1.392(2) .
C12C C13C 1.382(2) .
C12C H12C 0.9300 .
C13C C14C 1.383(2) .
C13C H13C 0.9300 .
C14C C15C 1.379(2) .
C15C C16C 1.385(2) .
C15C H15C 0.9300 .
C16C H16C 0.9300 .
C17C H17G 0.9600 .
C17C H17H 0.9600 .
C17C H17I 0.9600 .
C18C H18G 0.9600 .
C18C H18H 0.9600 .
C18C H18I 0.9600 .
C19C H19G 0.9600 .
C19C H19H 0.9600 .
C19C H19I 0.9600 .
S1D C10D 1.757(2) .
S1D C2D 1.824(2) .
O1D C14D 1.377(2) .
O1D H1D 0.75(3) .
C2D C18D 1.519(3) .
C2D C3D 1.528(3) .
C2D C19D 1.530(3) .
C3D C4D 1.546(3) .
C3D H3DA 0.9700 .
C3D H3DB 0.9700 .
C4D C5D 1.525(3) .
C4D C11D 1.537(2) .
C4D C17D 1.550(3) .
C5D C10D 1.400(3) .
C5D C6D 1.401(3) .
C6D C7D 1.379(3) .
C6D H6DA 0.9300 .
C7D C8D 1.371(4) .
C7D H7DA 0.9300 .
C8D C9D 1.367(3) .
C8D H8DA 0.9300 .
C9D C10D 1.402(3) .
C9D H9DA 0.9300 .
C11D C16D 1.392(3) .
C11D C12D 1.393(2) .
C12D C13D 1.381(3) .
C12D H12D 0.9300 .
C13D C14D 1.379(3) .
C13D H13D 0.9300 .
C14D C15D 1.381(3) .
C15D C16D 1.385(3) .
C15D H15D 0.9300 .
C16D H16D 0.9300 .
C17D H17J 0.9600 .
C17D H17K 0.9600 .
C17D H17L 0.9600 .
C18D H18J 0.9600 .
C18D H18K 0.9600 .
C18D H18L 0.9600 .
C19D H19J 0.9600 .
C19D H19K 0.9600 .
C19D H19L 0.9600 .
O1E C1E 1.347(4) .
O1E H1E 0.93(4) .
C1E C3E 1.377(4) .
C1E C2E 1.430(5) .
C1E H1EA 0.9800 .
C2E H2EA 0.9600 .
C2E H2EB 0.9600 .
C2E H2EC 0.9600 .
C3E H3EA 0.9600 .
C3E H3EB 0.9600 .
C3E H3EC 0.9600 .
O1F O1F 1.06(2) 3_765
O1F O1F 1.07(2) 2_645
O1F C1F 1.426(14) .
O1F C2F 1.710(17) 3_765
O1F H1FB 0.8508 .
C1F C2F 1.283(15) 3_765
C1F C2F 1.283(15) 2_645
C1F C2F 1.283(15) .
C1F O1F 1.426(14) 3_765
C1F O1F 1.426(14) 2_645
C1F C3F 1.475(17) 2_645
C1F C3F 1.475(16) 3_765
C1F C3F 1.475(17) .
C1F H1FA 0.9561 .
C2F C3F 1.130(19) 3_765
C2F C3F 1.53(2) 2_645
C2F O1F 1.710(17) 2_645
C2F H2FA 0.9552 .
C2F H2FB 0.9724 .
C2F H2FC 0.9556 .
C3F C2F 1.130(19) 2_645
C3F C2F 1.53(2) 3_765
C3F H3FA 0.9477 .
C3F H3FB 0.9473 .
C3F H3FC 0.9960 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1A H1A O1A 0.94(4) 2.20(4) 3.063(2) 153(4) 12_547
O1B H1B O1E 0.80(3) 1.87(3) 2.615(2) 155(3) .
O1C H1C O1B 0.82(3) 1.89(3) 2.7099(19) 178(3) 16_755
O1D H1D O1C 0.75(3) 2.04(3) 2.779(2) 167(3) .
O1E H1E O1D 0.93(4) 1.89(4) 2.807(2) 173(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C10A S1A C2A C18A -88.53(16) . .
C10A S1A C2A C19A 153.58(16) . .
C10A S1A C2A C3A 37.34(15) . .
C18A C2A C3A C4A 60.1(3) . .
C19A C2A C3A C4A -176.1(2) . .
S1A C2A C3A C4A -62.7(2) . .
C2A C3A C4A C5A 53.0(2) . .
C2A C3A C4A C11A -71.9(2) . .
C2A C3A C4A C17A 171.06(19) . .
C11A C4A C5A C10A 105.6(2) . .
C3A C4A C5A C10A -19.6(2) . .
C17A C4A C5A C10A -134.95(19) . .
C11A C4A C5A C6A -73.5(2) . .
C3A C4A C5A C6A 161.33(18) . .
C17A C4A C5A C6A 45.9(2) . .
C10A C5A C6A C7A -0.2(3) . .
C4A C5A C6A C7A 179.0(2) . .
C5A C6A C7A C8A 0.3(4) . .
C6A C7A C8A C9A 0.3(4) . .
C7A C8A C9A C10A -0.9(3) . .
C6A C5A C10A C9A -0.4(3) . .
C4A C5A C10A C9A -179.55(18) . .
C6A C5A C10A S1A -176.92(15) . .
C4A C5A C10A S1A 4.0(3) . .
C8A C9A C10A C5A 1.0(3) . .
C8A C9A C10A S1A 177.89(17) . .
C2A S1A C10A C5A -12.68(19) . .
C2A S1A C10A C9A 170.62(15) . .
C5A C4A C11A C16A -1.0(3) . .
C3A C4A C11A C16A 123.9(2) . .
C17A C4A C11A C16A -121.1(2) . .
C5A C4A C11A C12A 179.13(18) . .
C3A C4A C11A C12A -56.0(2) . .
C17A C4A C11A C12A 59.0(2) . .
C16A C11A C12A C13A -0.9(3) . .
C4A C11A C12A C13A 179.0(2) . .
C11A C12A C13A C14A 0.0(4) . .
C12A C13A C14A C15A 1.2(4) . .
C12A C13A C14A O1A -178.5(2) . .
C13A C14A C15A C16A -1.5(4) . .
O1A C14A C15A C16A 178.2(2) . .
C14A C15A C16A C11A 0.6(3) . .
C12A C11A C16A C15A 0.6(3) . .
C4A C11A C16A C15A -179.26(19) . .
C10B S1B C2B C19B 90.90(14) . .
C10B S1B C2B C3B -35.21(14) . .
C10B S1B C2B C18B -151.51(14) . .
C19B C2B C3B C4B -63.6(2) . .
C18B C2B C3B C4B 173.22(17) . .
S1B C2B C3B C4B 60.22(18) . .
C2B C3B C4B C5B -53.1(2) . .
C2B C3B C4B C17B -171.71(16) . .
C2B C3B C4B C11B 71.1(2) . .
C3B C4B C5B C10B 22.3(2) . .
C17B C4B C5B C10B 137.69(17) . .
C11B C4B C5B C10B -103.04(18) . .
C3B C4B C5B C6B -159.99(16) . .
C17B C4B C5B C6B -44.6(2) . .
C11B C4B C5B C6B 74.67(19) . .
C10B C5B C6B C7B 1.6(3) . .
C4B C5B C6B C7B -176.27(18) . .
C5B C6B C7B C8B -1.1(3) . .
C6B C7B C8B C9B -0.1(3) . .
C7B C8B C9B C10B 0.8(3) . .
C6B C5B C10B C9B -0.9(3) . .
C4B C5B C10B C9B 176.85(17) . .
C6B C5B C10B S1B 175.50(15) . .
C4B C5B C10B S1B -6.7(2) . .
C8B C9B C10B C5B -0.2(3) . .
C8B C9B C10B S1B -177.06(18) . .
C2B S1B C10B C5B 12.82(18) . .
C2B S1B C10B C9B -170.56(15) . .
C5B C4B C11B C16B 1.8(2) . .
C3B C4B C11B C16B -123.25(17) . .
C17B C4B C11B C16B 121.89(18) . .
C5B C4B C11B C12B -177.02(15) . .
C3B C4B C11B C12B 58.0(2) . .
C17B C4B C11B C12B -56.9(2) . .
C16B C11B C12B C13B -0.3(3) . .
C4B C11B C12B C13B 178.54(16) . .
C11B C12B C13B C14B -0.1(3) . .
C12B C13B C14B O1B 179.70(17) . .
C12B C13B C14B C15B 0.4(3) . .
O1B C14B C15B C16B -179.56(16) . .
C13B C14B C15B C16B -0.2(3) . .
C14B C15B C16B C11B -0.2(3) . .
C12B C11B C16B C15B 0.5(2) . .
C4B C11B C16B C15B -178.32(15) . .
C10C S1C C2C C18C 85.09(14) . .
C10C S1C C2C C19C -157.19(14) . .
C10C S1C C2C C3C -41.23(13) . .
C18C C2C C3C C4C -59.8(2) . .
C19C C2C C3C C4C 177.01(17) . .
S1C C2C C3C C4C 63.71(18) . .
C2C C3C C4C C5C -51.4(2) . .
C2C C3C C4C C11C 72.4(2) . .
C2C C3C C4C C17C -170.68(16) . .
C3C C4C C5C C10C 19.5(2) . .
C11C C4C C5C C10C -104.57(18) . .
C17C C4C C5C C10C 135.95(18) . .
C3C C4C C5C C6C -163.26(17) . .
C11C C4C C5C C6C 72.7(2) . .
C17C C4C C5C C6C -46.8(2) . .
C10C C5C C6C C7C 1.6(3) . .
C4C C5C C6C C7C -175.8(2) . .
C5C C6C C7C C8C -0.3(4) . .
C6C C7C C8C C9C -1.1(4) . .
C7C C8C C9C C10C 1.2(4) . .
C6C C5C C10C C9C -1.5(3) . .
C4C C5C C10C C9C 175.81(17) . .
C6C C5C C10C S1C 174.78(15) . .
C4C C5C C10C S1C -8.0(3) . .
C8C C9C C10C C5C 0.1(3) . .
C8C C9C C10C S1C -176.55(18) . .
C2C S1C C10C C5C 18.33(18) . .
C2C S1C C10C C9C -165.24(15) . .
C5C C4C C11C C16C 1.4(2) . .
C3C C4C C11C C16C -122.91(17) . .
C17C C4C C11C C16C 122.00(18) . .
C5C C4C C11C C12C -178.74(15) . .
C3C C4C C11C C12C 56.9(2) . .
C17C C4C C11C C12C -58.2(2) . .
C16C C11C C12C C13C 0.5(3) . .
C4C C11C C12C C13C -179.30(17) . .
C11C C12C C13C C14C -1.1(3) . .
C12C C13C C14C O1C -179.54(17) . .
C12C C13C C14C C15C 0.7(3) . .
O1C C14C C15C C16C -179.58(16) . .
C13C C14C C15C C16C 0.2(3) . .
C14C C15C C16C C11C -0.7(3) . .
C12C C11C C16C C15C 0.4(2) . .
C4C C11C C16C C15C -179.79(15) . .
C10D S1D C2D C18D -89.82(15) . .
C10D S1D C2D C3D 36.56(15) . .
C10D S1D C2D C19D 152.85(16) . .
C18D C2D C3D C4D 61.9(3) . .
C19D C2D C3D C4D -175.17(19) . .
S1D C2D C3D C4D -61.5(2) . .
C2D C3D C4D C5D 51.8(2) . .
C2D C3D C4D C11D -73.1(2) . .
C2D C3D C4D C17D 169.88(18) . .
C11D C4D C5D C10D 106.3(2) . .
C3D C4D C5D C10D -18.7(2) . .
C17D C4D C5D C10D -134.58(19) . .
C11D C4D C5D C6D -72.7(2) . .
C3D C4D C5D C6D 162.32(18) . .
C17D C4D C5D C6D 46.4(2) . .
C10D C5D C6D C7D 0.5(3) . .
C4D C5D C6D C7D 179.5(2) . .
C5D C6D C7D C8D 0.4(4) . .
C6D C7D C8D C9D -0.8(4) . .
C7D C8D C9D C10D 0.3(4) . .
C6D C5D C10D C9D -0.9(3) . .
C4D C5D C10D C9D -179.98(18) . .
C6D C5D C10D S1D -177.69(16) . .
C4D C5D C10D S1D 3.3(3) . .
C8D C9D C10D C5D 0.6(3) . .
C8D C9D C10D S1D 177.72(18) . .
C2D S1D C10D C5D -12.0(2) . .
C2D S1D C10D C9D 171.05(16) . .
C5D C4D C11D C16D -8.2(2) . .
C3D C4D C11D C16D 116.86(19) . .
C17D C4D C11D C16D -127.83(19) . .
C5D C4D C11D C12D 171.59(16) . .
C3D C4D C11D C12D -63.3(2) . .
C17D C4D C11D C12D 52.0(2) . .
C16D C11D C12D C13D 0.0(3) . .
C4D C11D C12D C13D -179.77(17) . .
C11D C12D C13D C14D 0.2(3) . .
C12D C13D C14D O1D -178.28(17) . .
C12D C13D C14D C15D -0.2(3) . .
O1D C14D C15D C16D 178.17(17) . .
C13D C14D C15D C16D 0.0(3) . .
C14D C15D C16D C11D 0.2(3) . .
C12D C11D C16D C15D -0.3(3) . .
C4D C11D C16D C15D 179.54(17) . .
O1F O1F C1F C2F -151(2) 3_765 3_765
O1F O1F C1F C2F 144(2) 2_645 3_765
O1F O1F C1F C2F -39(2) 3_765 2_645
O1F O1F C1F C2F -104(2) 2_645 2_645
C2F O1F C1F C2F 111.9(7) 3_765 2_645
O1F O1F C1F C2F 97(2) 3_765 .
O1F O1F C1F C2F 32(2) 2_645 .
C2F O1F C1F C2F -111.8(6) 3_765 .
O1F O1F C1F O1F -65.2(2) 2_645 3_765
C2F O1F C1F O1F 151(2) 3_765 3_765
O1F O1F C1F O1F 65.2(2) 3_765 2_645
C2F O1F C1F O1F -144(2) 3_765 2_645
O1F O1F C1F C3F 168(2) 3_765 2_645
O1F O1F C1F C3F 103(2) 2_645 2_645
C2F O1F C1F C3F -41.0(9) 3_765 2_645
O1F O1F C1F C3F 44(4) 3_765 3_765
O1F O1F C1F C3F -21(4) 2_645 3_765
C2F O1F C1F C3F -164.7(16) 3_765 3_765
O1F O1F C1F C3F -90(2) 3_765 .
O1F O1F C1F C3F -155(2) 2_645 .
C2F O1F C1F C3F 60.9(10) 3_765 .
C2F C1F C2F C3F 129.1(16) 3_765 3_765
C2F C1F C2F C3F -7(2) 2_645 3_765
O1F C1F C2F C3F -142.3(13) . 3_765
O1F C1F C2F C3F -93.8(13) 3_765 3_765
O1F C1F C2F C3F -120.3(15) 2_645 3_765
C3F C1F C2F C3F 123.9(18) 2_645 3_765
C3F C1F C2F C3F 47.5(16) . 3_765
C2F C1F C2F C3F 5.2(17) 3_765 2_645
C2F C1F C2F C3F -130.4(18) 2_645 2_645
O1F C1F C2F C3F 93.8(11) . 2_645
O1F C1F C2F C3F 142.3(12) 3_765 2_645
O1F C1F C2F C3F 115.8(13) 2_645 2_645
C3F C1F C2F C3F -123.9(18) 3_765 2_645
C3F C1F C2F C3F -76.4(15) . 2_645
C2F C1F C2F O1F -110.5(18) 3_765 2_645
C2F C1F C2F O1F 113.8(19) 2_645 2_645
O1F C1F C2F O1F -22.0(17) . 2_645
O1F C1F C2F O1F 26.5(16) 3_765 2_645
C3F C1F C2F O1F -115.8(13) 2_645 2_645
C3F C1F C2F O1F 120.3(15) 3_765 2_645
C3F C1F C2F O1F 167.8(14) . 2_645
C2F C1F C3F C2F 174(2) 3_765 2_645
C2F C1F C3F C2F -83.7(11) . 2_645
O1F C1F C3F C2F 105.5(16) . 2_645
O1F C1F C3F C2F 60.2(14) 3_765 2_645
O1F C1F C3F C2F 75(2) 2_645 2_645
C3F C1F C3F C2F -148.2(14) 2_645 2_645
C3F C1F C3F C2F -50.4(15) 3_765 2_645
C2F C1F C3F C2F -174(2) 2_645 3_765
C2F C1F C3F C2F 102.7(16) . 3_765
O1F C1F C3F C2F -68.1(11) . 3_765
O1F C1F C3F C2F -113.4(14) 3_765 3_765
O1F C1F C3F C2F -99(2) 2_645 3_765
C3F C1F C3F C2F 38.2(11) 2_645 3_765
C3F C1F C3F C2F 136.0(13) 3_765 3_765
