# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_lzj020
_database_code_depnum_ccdc_archive 'CCDC 2133030'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-01-07 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT340_lzj020              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01051 Ang.  
RESPONSE: This alert may be accountable for the unsolvable twinning  or
 disorder of 2-fluoro-2-((4-methoxyphenyl)thio)-3-oxo-3-phenyl-N-(p-tolyl)
 propanamide.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '6(C23 H20 F N O3 S)'
_chemical_formula_sum            'C138 H120 F6 N6 O18 S6'
_chemical_formula_weight         2456.75

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.3227(8)
_cell_length_b                   6.1273(3)
_cell_length_c                   54.463(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.615(2)
_cell_angle_gamma                90
_cell_volume                     6108.1(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9273
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      68.27

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             2568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.777
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.696
_shelx_estimated_absorpt_T_min   0.352
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4914
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61872
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         68.377
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             21322
_reflns_number_gt                15316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.910
_reflns_Friedel_fraction_full    0.916

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1087P)²+1.0901P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00193(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_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)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         21322
_refine_ls_number_parameters     1604
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2070
_refine_ls_wR_factor_gt          0.1774
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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_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_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) . . . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.127



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: EA, Hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tqf012
_database_code_depnum_ccdc_archive 'CCDC 2155953'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H20 F N O2 S'
_chemical_formula_sum            'C23 H20 F N O2 S'
_chemical_formula_weight         393.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.7902(2)
_cell_length_b                   8.5037(2)
_cell_length_c                   11.6291(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.1960(10)
_cell_angle_gamma                90
_cell_volume                     966.65(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      68.24

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_F_000             412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    1.723
_shelx_estimated_absorpt_T_min   0.603
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6527
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12024
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.807
_diffrn_reflns_theta_max         68.272
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             3461
_reflns_number_gt                3370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.960
_reflns_Friedel_fraction_full    0.963

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.0913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1504 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.040(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3461
_refine_ls_number_parameters     255
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0716
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S1 S 0.99773(4) 0.79271(7) 0.47247(4) 0.02796(15) Uani 1 1 d . . . . .
F1 F 0.82937(14) 0.94408(15) 0.60285(12) 0.0291(3) Uani 1 1 d . . . . .
O1 O 1.03990(16) 0.7573(2) 0.76765(14) 0.0348(4) Uani 1 1 d . . . . .
O2 O 0.60008(18) 0.7244(3) 0.07281(15) 0.0443(5) Uani 1 1 d . . . . .
N1 N 0.85143(16) 0.6066(2) 0.69524(14) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.9462(2) 0.7235(3) 0.70036(18) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.88349(18) 0.7964(3) 0.58735(16) 0.0232(4) Uani 1 1 d . . . . .
C3 C 0.7743(2) 0.6614(2) 0.58968(17) 0.0216(4) Uani 1 1 d . . . . .
H3 H 0.781671 0.586278 0.524144 0.026 Uiso 1 1 calc R U . . .
C4 C 0.6284(2) 0.7094(3) 0.60576(18) 0.0226(4) Uani 1 1 d . . . . .
C5 C 0.5260(2) 0.6693(3) 0.5234(2) 0.0285(5) Uani 1 1 d . . . . .
H5 H 0.548281 0.613228 0.456316 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3910(2) 0.7110(3) 0.5391(2) 0.0349(5) Uani 1 1 d . . . . .
H6 H 0.321645 0.682970 0.482412 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3567(2) 0.7924(3) 0.6355(2) 0.0377(5) Uani 1 1 d . . . . .
H7 H 0.264108 0.820005 0.645703 0.045 Uiso 1 1 calc R U . . .
C8 C 0.4584(3) 0.8336(3) 0.7175(2) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.435555 0.890150 0.784250 0.048 Uiso 1 1 calc R U . . .
C9 C 0.5935(2) 0.7928(3) 0.70283(18) 0.0310(4) Uani 1 1 d . . . . .
H9 H 0.662701 0.821993 0.759350 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8782(2) 0.7720(3) 0.35220(17) 0.0252(4) Uani 1 1 d . . . . .
C12 C 0.7758(3) 0.8816(3) 0.3290(2) 0.0349(5) Uani 1 1 d . . . . .
H12 H 0.768828 0.971105 0.377176 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6840(3) 0.8608(3) 0.2361(2) 0.0385(6) Uani 1 1 d . . . . .
H13 H 0.611942 0.934243 0.222024 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6961(2) 0.7331(3) 0.16267(19) 0.0317(5) Uani 1 1 d . . . . .
C15 C 0.7995(2) 0.6247(3) 0.1840(2) 0.0323(5) Uani 1 1 d . . . . .
H15 H 0.808841 0.537719 0.133777 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8900(2) 0.6437(3) 0.2798(2) 0.0300(5) Uani 1 1 d . . . . .
H16 H 0.960143 0.568338 0.295611 0.036 Uiso 1 1 calc R U . . .
C17 C 0.6168(3) 0.6052(5) -0.0111(2) 0.0541(8) Uani 1 1 d . . . . .
H17A H 0.544059 0.614458 -0.072174 0.081 Uiso 1 1 calc R U . . .
H17B H 0.611713 0.501622 0.025319 0.081 Uiso 1 1 calc R U . . .
H17C H 0.705972 0.617458 -0.044321 0.081 Uiso 1 1 calc R U . . .
C21 C 0.8308(2) 0.4716(2) 0.76226(17) 0.0216(4) Uani 1 1 d . . . . .
C22 C 0.9166(2) 0.4389(3) 0.8590(2) 0.0283(5) Uani 1 1 d . . . . .
H22 H 0.990546 0.507245 0.880316 0.034 Uiso 1 1 calc R U . . .
C23 C 0.8931(2) 0.3061(3) 0.92345(19) 0.0324(5) Uani 1 1 d . . . . .
H23 H 0.951414 0.284433 0.989624 0.039 Uiso 1 1 calc R U . . .
C24 C 0.7861(2) 0.2029(3) 0.8939(2) 0.0320(5) Uani 1 1 d . . . . .
C25 C 0.7020(2) 0.2381(3) 0.7969(2) 0.0318(5) Uani 1 1 d . . . . .
H25 H 0.628842 0.169179 0.774940 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7226(2) 0.3711(3) 0.73182(18) 0.0274(4) Uani 1 1 d . . . . .
H26 H 0.663090 0.393855 0.666592 0.033 Uiso 1 1 calc R U . . .
C27 C 0.7640(3) 0.0568(4) 0.9633(3) 0.0494(7) Uani 1 1 d . . . . .
H27A H 0.774046 0.082100 1.045600 0.074 Uiso 1 1 calc R U . . .
H27B H 0.831702 -0.022826 0.944856 0.074 Uiso 1 1 calc R U . . .
H27C H 0.671752 0.015982 0.944847 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
S1 C11 1.781(2) . ?
S1 C2 1.7898(19) . ?
F1 C2 1.379(3) . ?
O1 C1 1.207(3) . ?
O2 C14 1.368(3) . ?
O2 C17 1.423(4) . ?
N1 C1 1.359(3) . ?
N1 C21 1.408(3) . ?
N1 C3 1.480(3) . ?
C1 C2 1.549(3) . ?
C2 C3 1.569(3) . ?
C3 C4 1.508(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.390(3) . ?
C4 C9 1.392(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C11 C12 1.384(3) . ?
C11 C16 1.386(3) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.391(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(3) . ?
C24 C27 1.505(3) . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
C11 S1 C2 100.23(9) . . ?
C14 O2 C17 117.5(2) . . ?
C1 N1 C21 133.70(17) . . ?
C1 N1 C3 96.96(17) . . ?
C21 N1 C3 129.30(16) . . ?
O1 C1 N1 134.0(2) . . ?
O1 C1 C2 134.9(2) . . ?
N1 C1 C2 91.04(16) . . ?
F1 C2 C1 112.99(17) . . ?
F1 C2 C3 113.39(15) . . ?
C1 C2 C3 86.03(16) . . ?
F1 C2 S1 111.96(14) . . ?
C1 C2 S1 113.08(14) . . ?
C3 C2 S1 117.04(15) . . ?
N1 C3 C4 115.18(16) . . ?
N1 C3 C2 85.90(14) . . ?
C4 C3 C2 117.07(18) . . ?
N1 C3 H3 112.1 . . ?
C4 C3 H3 112.1 . . ?
C2 C3 H3 112.1 . . ?
C5 C4 C9 119.0(2) . . ?
C5 C4 C3 120.0(2) . . ?
C9 C4 C3 121.01(18) . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C12 C11 C16 119.7(2) . . ?
C12 C11 S1 121.54(18) . . ?
C16 C11 S1 118.79(16) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
O2 C14 C15 124.6(2) . . ?
O2 C14 C13 115.6(2) . . ?
C15 C14 C13 119.8(2) . . ?
C14 C15 C16 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 120.4(2) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 119.9(2) . . ?
C26 C21 N1 119.38(18) . . ?
C22 C21 N1 120.68(18) . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.7(2) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 117.8(2) . . ?
C25 C24 C27 121.1(2) . . ?
C23 C24 C27 121.0(2) . . ?
C26 C25 C24 121.5(2) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 119.69(19) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
C21 N1 C1 O1 -5.4(4) . . . . ?
C3 N1 C1 O1 176.9(3) . . . . ?
C21 N1 C1 C2 175.7(2) . . . . ?
C3 N1 C1 C2 -2.04(16) . . . . ?
O1 C1 C2 F1 -63.2(3) . . . . ?
N1 C1 C2 F1 115.67(17) . . . . ?
O1 C1 C2 C3 -177.0(3) . . . . ?
N1 C1 C2 C3 1.92(15) . . . . ?
O1 C1 C2 S1 65.3(3) . . . . ?
N1 C1 C2 S1 -115.84(15) . . . . ?
C11 S1 C2 F1 -82.83(15) . . . . ?
C11 S1 C2 C1 148.15(16) . . . . ?
C11 S1 C2 C3 50.51(17) . . . . ?
C1 N1 C3 C4 -116.04(19) . . . . ?
C21 N1 C3 C4 66.1(3) . . . . ?
C1 N1 C3 C2 2.02(16) . . . . ?
C21 N1 C3 C2 -175.9(2) . . . . ?
F1 C2 C3 N1 -115.13(17) . . . . ?
C1 C2 C3 N1 -1.76(14) . . . . ?
S1 C2 C3 N1 112.17(15) . . . . ?
F1 C2 C3 C4 1.1(2) . . . . ?
C1 C2 C3 C4 114.49(18) . . . . ?
S1 C2 C3 C4 -131.58(16) . . . . ?
N1 C3 C4 C5 -139.5(2) . . . . ?
C2 C3 C4 C5 121.7(2) . . . . ?
N1 C3 C4 C9 39.9(3) . . . . ?
C2 C3 C4 C9 -58.8(3) . . . . ?
C9 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C6 178.9(2) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C4 -0.3(4) . . . . ?
C5 C4 C9 C8 0.7(4) . . . . ?
C3 C4 C9 C8 -178.8(2) . . . . ?
C2 S1 C11 C12 58.8(2) . . . . ?
C2 S1 C11 C16 -122.05(17) . . . . ?
C16 C11 C12 C13 1.7(3) . . . . ?
S1 C11 C12 C13 -179.16(19) . . . . ?
C11 C12 C13 C14 -2.2(4) . . . . ?
C17 O2 C14 C15 -7.1(4) . . . . ?
C17 O2 C14 C13 173.6(3) . . . . ?
C12 C13 C14 O2 -179.6(2) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
O2 C14 C15 C16 -178.6(2) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
S1 C11 C16 C15 -179.16(17) . . . . ?
C14 C15 C16 C11 -1.2(3) . . . . ?
C1 N1 C21 C26 -178.6(2) . . . . ?
C3 N1 C21 C26 -1.5(3) . . . . ?
C1 N1 C21 C22 2.0(3) . . . . ?
C3 N1 C21 C22 179.06(19) . . . . ?
C26 C21 C22 C23 0.2(3) . . . . ?
N1 C21 C22 C23 179.6(2) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C22 C23 C24 C27 178.5(3) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C27 C24 C25 C26 -179.3(3) . . . . ?
C24 C25 C26 C21 1.0(4) . . . . ?
C22 C21 C26 C25 -0.9(3) . . . . ?
N1 C21 C26 C25 179.7(2) . . . . ?

_refine_diff_density_max         0.154
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.041



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tqf011
_database_code_depnum_ccdc_archive 'CCDC 2155952'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-03-02 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C22 H19 N O3 S)'
_chemical_formula_sum            'C88 H76 N4 O12 S4'
_chemical_formula_weight         1509.76

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   11.3514(3)
_cell_length_b                   13.3056(4)
_cell_length_c                   14.4521(4)
_cell_angle_alpha                72.846(2)
_cell_angle_beta                 79.748(2)
_cell_angle_gamma                68.951(2)
_cell_volume                     1940.17(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      68.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    1.659
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7091
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44996
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.211
_diffrn_reflns_theta_max         68.413
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             13203
_reflns_number_gt                12237
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.889
_reflns_Friedel_fraction_full    0.894

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+0.6285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 5384 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.058(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13203
_refine_ls_number_parameters     1017
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.00759(8) 0.91199(8) 0.64355(7) 0.0415(2) Uani 1 1 d . . . . .
O1A O 0.2379(3) 0.9070(2) 0.48758(18) 0.0479(7) Uani 1 1 d D . . . .
H1OA H 0.270(5) 0.885(5) 0.436(3) 0.089(19) Uiso 1 1 d D . . . .
O2A O 0.2881(2) 0.7250(2) 0.56096(18) 0.0377(6) Uani 1 1 d . . . . .
O3A O 0.1176(2) 0.8360(2) 0.85923(17) 0.0379(6) Uani 1 1 d . . . . .
N1A N 0.2150(3) 0.7579(2) 0.7348(2) 0.0291(6) Uani 1 1 d D . . . .
H1A H 0.249(3) 0.695(2) 0.715(3) 0.037(10) Uiso 1 1 d D . . . .
C1A C 0.2430(3) 0.8215(3) 0.5627(2) 0.0320(7) Uani 1 1 d . . . . .
C2A C 0.1805(3) 0.8573(3) 0.6559(2) 0.0292(7) Uani 1 1 d . . . . .
C3A C 0.2134(3) 0.9577(3) 0.6673(2) 0.0319(7) Uani 1 1 d . . . . .
H3AA H 0.198867 1.017413 0.606233 0.038 Uiso 1 1 calc R U . . .
H3AB H 0.156032 0.987883 0.719908 0.038 Uiso 1 1 calc R U . . .
C4A C 0.3499(3) 0.9244(3) 0.6904(3) 0.0337(7) Uani 1 1 d . . . . .
C5A C 0.3755(4) 0.9229(3) 0.7820(3) 0.0455(9) Uani 1 1 d . . . . .
H5A H 0.307272 0.940240 0.829634 0.055 Uiso 1 1 calc R U . . .
C6A C 0.4976(5) 0.8968(4) 0.8044(4) 0.0564(11) Uani 1 1 d . . . . .
H6A H 0.512625 0.898192 0.866553 0.068 Uiso 1 1 calc R U . . .
C7A C 0.5975(5) 0.8688(4) 0.7377(4) 0.0592(12) Uani 1 1 d . . . . .
H7A H 0.681660 0.849585 0.753985 0.071 Uiso 1 1 calc R U . . .
C8A C 0.5761(4) 0.8686(4) 0.6476(4) 0.0563(11) Uani 1 1 d . . . . .
H8A H 0.645467 0.848803 0.601424 0.068 Uiso 1 1 calc R U . . .
C9A C 0.4529(4) 0.8973(3) 0.6234(3) 0.0439(9) Uani 1 1 d . . . . .
H9A H 0.438850 0.898402 0.560195 0.053 Uiso 1 1 calc R U . . .
C11A C -0.0181(3) 0.7971(3) 0.6231(3) 0.0365(8) Uani 1 1 d . . . . .
C12A C -0.0387(4) 0.7128(4) 0.7007(3) 0.0522(11) Uani 1 1 d . . . . .
H12A H -0.038861 0.716760 0.765256 0.063 Uiso 1 1 calc R U . . .
C13A C -0.0589(5) 0.6227(5) 0.6845(4) 0.0670(14) Uani 1 1 d . . . . .
H13A H -0.070173 0.564016 0.737880 0.080 Uiso 1 1 calc R U . . .
C14A C -0.0627(4) 0.6183(4) 0.5909(4) 0.0625(13) Uani 1 1 d . . . . .
H14A H -0.078347 0.557520 0.579777 0.075 Uiso 1 1 calc R U . . .
C15A C -0.0438(4) 0.7027(4) 0.5137(3) 0.0543(11) Uani 1 1 d . . . . .
H15A H -0.046220 0.699619 0.449254 0.065 Uiso 1 1 calc R U . . .
C16A C -0.0212(4) 0.7916(4) 0.5291(3) 0.0442(9) Uani 1 1 d . . . . .
H16A H -0.007784 0.849104 0.475319 0.053 Uiso 1 1 calc R U . . .
C21A C 0.1752(3) 0.7518(3) 0.8290(2) 0.0294(7) Uani 1 1 d . . . . .
C22A C 0.1978(4) 0.6379(3) 0.8944(2) 0.0363(8) Uani 1 1 d . . . . .
C23A C 0.1019(4) 0.6213(4) 0.9664(3) 0.0495(10) Uani 1 1 d . . . . .
H23A H 0.029142 0.682465 0.975327 0.059 Uiso 1 1 calc R U . . .
C24A C 0.1128(5) 0.5158(5) 1.0246(3) 0.0651(14) Uani 1 1 d . . . . .
H24A H 0.046520 0.504125 1.072390 0.078 Uiso 1 1 calc R U . . .
C25A C 0.2200(6) 0.4273(5) 1.0135(4) 0.0721(15) Uani 1 1 d . . . . .
H25A H 0.226554 0.354860 1.053325 0.087 Uiso 1 1 calc R U . . .
C26A C 0.3175(6) 0.4430(4) 0.9454(4) 0.0713(15) Uani 1 1 d . . . . .
H26A H 0.392321 0.382255 0.939741 0.086 Uiso 1 1 calc R U . . .
C27A C 0.3053(4) 0.5495(3) 0.8843(3) 0.0517(10) Uani 1 1 d . . . . .
H27A H 0.371247 0.560625 0.835945 0.062 Uiso 1 1 calc R U . . .
S1BX S 0.90962(17) 0.0684(2) 0.83392(18) 0.0314(6) Uani 0.577(5) 1 d . . P A 1
C21Y C 0.8775(14) 0.0632(15) 0.8408(13) 0.0314(6) Uani 0.423(5) 1 d . . P A 2
H21A H 0.881885 0.037440 0.782289 0.038 Uiso 0.423(5) 1 calc R U P A 2
H21B H 0.965196 0.053068 0.851581 0.038 Uiso 0.423(5) 1 calc R U P A 2
O1B O 0.6701(2) 0.2632(2) 0.95512(18) 0.0409(6) Uani 1 1 d . . . . .
O2B O 0.8775(2) 0.2386(3) 0.93718(19) 0.0481(7) Uani 1 1 d D . . . .
H2OB H 0.873(5) 0.242(4) 1.000(2) 0.066(15) Uiso 1 1 d D . . . .
O3B O 0.7313(2) 0.1422(2) 0.66223(19) 0.0471(7) Uani 1 1 d . . . . .
N1B N 0.6709(3) 0.2169(2) 0.79126(19) 0.0272(6) Uani 1 1 d D . . . .
H1B H 0.609(3) 0.248(3) 0.829(2) 0.023(9) Uiso 1 1 d D . . . .
C1B C 0.7721(3) 0.2397(3) 0.9112(2) 0.0302(7) Uani 1 1 d . . . . .
C2B C 0.7947(3) 0.2024(3) 0.8164(2) 0.0320(7) Uani 1 1 d . . . . .
C3B C 0.6461(3) 0.1982(3) 0.7113(2) 0.0299(7) Uani 1 1 d . . . . .
C4B C 0.5130(3) 0.2482(3) 0.6853(2) 0.0301(7) Uani 1 1 d . . . . .
C5B C 0.4396(3) 0.3537(3) 0.6965(3) 0.0377(8) Uani 1 1 d . . . . .
H5B H 0.474706 0.394240 0.721585 0.045 Uiso 1 1 calc R U . . .
C6B C 0.3162(4) 0.3997(3) 0.6716(3) 0.0463(9) Uani 1 1 d . . . . .
H6B H 0.266544 0.471830 0.679356 0.056 Uiso 1 1 calc R U . . .
C7B C 0.2645(4) 0.3406(4) 0.6351(3) 0.0502(10) Uani 1 1 d . . . . .
H7B H 0.179186 0.371596 0.618668 0.060 Uiso 1 1 calc R U . . .
C8B C 0.3379(4) 0.2363(4) 0.6228(3) 0.0502(10) Uani 1 1 d . . . . .
H8B H 0.302568 0.195677 0.598026 0.060 Uiso 1 1 calc R U . . .
C9B C 0.4613(4) 0.1912(3) 0.6462(3) 0.0391(8) Uani 1 1 d . . . . .
H9B H 0.511779 0.120533 0.635617 0.047 Uiso 1 1 calc R U . . .
C11B C 0.8278(3) -0.0103(3) 0.9251(2) 0.0315(7) Uani 1 1 d . . . . .
C12B C 0.8272(4) -0.0152(3) 1.0224(3) 0.0398(8) Uani 1 1 d . . . . .
H12B H 0.861679 0.031357 1.039977 0.048 Uiso 1 1 calc R U . . .
C13B C 0.7769(4) -0.0871(4) 1.0942(3) 0.0519(10) Uani 1 1 d . . . . .
H13B H 0.774903 -0.088806 1.160608 0.062 Uiso 1 1 calc R U . . .
C14B C 0.7297(4) -0.1560(4) 1.0686(4) 0.0582(12) Uani 1 1 d . . . . .
H14B H 0.696211 -0.206493 1.117495 0.070 Uiso 1 1 calc R U . . .
C15B C 0.7308(5) -0.1521(4) 0.9721(4) 0.0631(13) Uani 1 1 d . . . . .
H15B H 0.697774 -0.199647 0.954563 0.076 Uiso 1 1 calc R U . . .
C16B C 0.7802(4) -0.0789(4) 0.9003(3) 0.0524(11) Uani 1 1 d . . . . .
H16B H 0.780881 -0.076397 0.833872 0.063 Uiso 1 1 calc R U . . .
C21X C 0.8589(14) 0.2812(16) 0.7311(14) 0.0364(9) Uani 0.577(5) 1 d . . P A 1
H21C H 0.926926 0.291748 0.757826 0.044 Uiso 0.577(5) 1 calc R U P A 1
H21D H 0.898908 0.242352 0.678996 0.044 Uiso 0.577(5) 1 calc R U P A 1
S1BY S 0.8872(3) 0.2666(5) 0.7250(4) 0.0364(9) Uani 0.423(5) 1 d . . P A 2
C22B C 0.7687(3) 0.3939(3) 0.6871(3) 0.0345(8) Uani 1 1 d . . . . .
C23B C 0.7288(4) 0.4193(3) 0.5945(3) 0.0437(9) Uani 1 1 d . . . . .
H23B H 0.763406 0.367178 0.555764 0.052 Uiso 1 1 calc R U . . .
C24B C 0.6380(4) 0.5216(4) 0.5591(4) 0.0594(12) Uani 1 1 d . . . . .
H24B H 0.610115 0.539185 0.496263 0.071 Uiso 1 1 calc R U . . .
C25B C 0.5886(4) 0.5971(4) 0.6155(4) 0.0624(13) Uani 1 1 d . . . . .
H25B H 0.526932 0.666757 0.591063 0.075 Uiso 1 1 calc R U . . .
C26B C 0.6277(4) 0.5727(4) 0.7062(4) 0.0569(12) Uani 1 1 d . . . . .
H26B H 0.593123 0.625227 0.744450 0.068 Uiso 1 1 calc R U . . .
C27B C 0.7172(4) 0.4719(3) 0.7419(3) 0.0425(9) Uani 1 1 d . . . . .
H27B H 0.744147 0.455516 0.804852 0.051 Uiso 1 1 calc R U . . .
S1C S 0.11100(9) 0.78623(8) 0.25755(7) 0.0436(2) Uani 1 1 d . . . . .
O1C O 0.1103(2) 0.8576(3) 0.03420(19) 0.0468(7) Uani 1 1 d D . . . .
H1OC H 0.118(5) 0.837(4) -0.018(3) 0.059(14) Uiso 1 1 d D . . . .
O2C O 0.3186(2) 0.7695(2) 0.02849(17) 0.0379(6) Uani 1 1 d . . . . .
O3C O 0.3138(3) 0.8728(2) 0.32015(18) 0.0493(7) Uani 1 1 d . . . . .
N1C N 0.3464(3) 0.8024(2) 0.19076(19) 0.0307(6) Uani 1 1 d D . . . .
H1C H 0.402(3) 0.762(3) 0.154(3) 0.037(10) Uiso 1 1 d D . . . .
C1C C 0.2218(3) 0.8195(3) 0.0679(2) 0.0310(7) Uani 1 1 d . . . . .
C2C C 0.2173(3) 0.8481(3) 0.1640(2) 0.0323(7) Uani 1 1 d . . . . .
C3C C 0.3855(4) 0.8124(3) 0.2694(2) 0.0366(8) Uani 1 1 d . . . . .
C4C C 0.5200(4) 0.7522(3) 0.2882(2) 0.0386(8) Uani 1 1 d . . . . .
C5C C 0.5871(4) 0.6492(3) 0.2680(3) 0.0434(9) Uani 1 1 d . . . . .
H5C H 0.546354 0.614418 0.241134 0.052 Uiso 1 1 calc R U . . .
C6C C 0.7134(4) 0.5976(4) 0.2874(4) 0.0563(11) Uani 1 1 d . . . . .
H6C H 0.759382 0.527469 0.273945 0.068 Uiso 1 1 calc R U . . .
C7C C 0.7718(5) 0.6489(4) 0.3262(4) 0.0666(14) Uani 1 1 d . . . . .
H7C H 0.858524 0.614154 0.338702 0.080 Uiso 1 1 calc R U . . .
C8C C 0.7049(5) 0.7506(4) 0.3472(4) 0.0651(14) Uani 1 1 d . . . . .
H8C H 0.745743 0.785085 0.374382 0.078 Uiso 1 1 calc R U . . .
C9C C 0.5800(5) 0.8015(4) 0.3288(3) 0.0514(11) Uani 1 1 d . . . . .
H9C H 0.534281 0.870875 0.343796 0.062 Uiso 1 1 calc R U . . .
C11C C 0.2114(3) 0.6459(3) 0.2901(3) 0.0357(8) Uani 1 1 d . . . . .
C12C C 0.2291(3) 0.5758(3) 0.2309(3) 0.0376(8) Uani 1 1 d . . . . .
H12C H 0.186308 0.602144 0.173282 0.045 Uiso 1 1 calc R U . . .
C13C C 0.3097(4) 0.4665(3) 0.2563(3) 0.0458(9) Uani 1 1 d . . . . .
H13C H 0.321227 0.418504 0.215687 0.055 Uiso 1 1 calc R U . . .
C14C C 0.3727(4) 0.4271(4) 0.3387(4) 0.0521(11) Uani 1 1 d . . . . .
H14C H 0.428408 0.352604 0.354835 0.063 Uiso 1 1 calc R U . . .
C15C C 0.3548(4) 0.4963(4) 0.3980(3) 0.0535(11) Uani 1 1 d . . . . .
H15C H 0.397886 0.468953 0.455604 0.064 Uiso 1 1 calc R U . . .
C16C C 0.2742(4) 0.6063(4) 0.3747(3) 0.0459(9) Uani 1 1 d . . . . .
H16C H 0.262276 0.653527 0.416001 0.055 Uiso 1 1 calc R U . . .
C21C C 0.1584(4) 0.9766(3) 0.1502(3) 0.0400(9) Uani 1 1 d . . . . .
H21E H 0.068402 1.000484 0.137171 0.048 Uiso 1 1 calc R U . . .
H21F H 0.161357 0.994953 0.211128 0.048 Uiso 1 1 calc R U . . .
C22C C 0.2266(4) 1.0403(3) 0.0678(2) 0.0374(8) Uani 1 1 d . . . . .
C23C C 0.3428(5) 1.0464(4) 0.0762(3) 0.0543(10) Uani 1 1 d . . . . .
H23C H 0.380872 1.011604 0.136001 0.065 Uiso 1 1 calc R U . . .
C24C C 0.4049(5) 1.1029(4) -0.0018(4) 0.0712(14) Uani 1 1 d . . . . .
H24C H 0.485863 1.105108 0.004207 0.085 Uiso 1 1 calc R U . . .
C25C C 0.3487(6) 1.1554(5) -0.0873(4) 0.0774(17) Uani 1 1 d . . . . .
H25C H 0.390864 1.193896 -0.140963 0.093 Uiso 1 1 calc R U . . .
C26C C 0.2320(6) 1.1523(5) -0.0954(4) 0.0740(16) Uani 1 1 d . . . . .
H26C H 0.192079 1.190989 -0.154173 0.089 Uiso 1 1 calc R U . . .
C27C C 0.1718(4) 1.0936(4) -0.0194(3) 0.0523(10) Uani 1 1 d . . . . .
H27C H 0.092115 1.089797 -0.026775 0.063 Uiso 1 1 calc R U . . .
S1D S 0.78984(8) 0.04729(7) 0.30138(6) 0.03595(19) Uani 1 1 d . . . . .
O1D O 0.6660(2) 0.2785(2) 0.42623(18) 0.0387(6) Uani 1 1 d D . . . .
H1OD H 0.66(3) 0.29(2) 0.482(9) 0.24(14) Uiso 0.44(9) 1 d D . P . .
O2D O 0.7780(2) 0.1030(2) 0.49524(18) 0.0371(6) Uani 1 1 d D . . . .
H2OD H 0.748(5) 0.123(5) 0.549(3) 0.01(2) Uiso 0.56(9) 1 d D . P . .
O3D O 0.8866(2) 0.2256(2) 0.11882(17) 0.0389(6) Uani 1 1 d . . . . .
N1D N 0.7626(3) 0.2695(2) 0.25221(19) 0.0272(6) Uani 1 1 d D . . . .
H1D H 0.704(3) 0.318(3) 0.279(3) 0.043(11) Uiso 1 1 d D . . . .
C1D C 0.7429(3) 0.1895(3) 0.4216(2) 0.0274(7) Uani 1 1 d . . . . .
C2D C 0.8130(3) 0.1675(3) 0.3243(2) 0.0270(7) Uani 1 1 d . . . . .
C3D C 0.7983(3) 0.2919(3) 0.1566(2) 0.0291(7) Uani 1 1 d . . . . .
C4D C 0.7260(3) 0.4026(3) 0.0977(2) 0.0311(7) Uani 1 1 d . . . . .
C5D C 0.5953(3) 0.4449(3) 0.1112(3) 0.0358(8) Uani 1 1 d . . . . .
H5D H 0.550618 0.404893 0.161383 0.043 Uiso 1 1 calc R U . . .
C6D C 0.5296(4) 0.5454(3) 0.0517(3) 0.0456(9) Uani 1 1 d . . . . .
H6D H 0.439936 0.574125 0.060939 0.055 Uiso 1 1 calc R U . . .
C7D C 0.5944(5) 0.6037(3) -0.0208(3) 0.0545(11) Uani 1 1 d . . . . .
H7D H 0.549254 0.673019 -0.061104 0.065 Uiso 1 1 calc R U . . .
C8D C 0.7235(5) 0.5623(4) -0.0351(3) 0.0575(12) Uani 1 1 d . . . . .
H8D H 0.767355 0.602828 -0.085561 0.069 Uiso 1 1 calc R U . . .
C9D C 0.7907(4) 0.4614(3) 0.0237(3) 0.0432(9) Uani 1 1 d . . . . .
H9D H 0.880237 0.432701 0.013417 0.052 Uiso 1 1 calc R U . . .
C11D C 0.6228(3) 0.0939(3) 0.3005(3) 0.0338(7) Uani 1 1 d . . . . .
C12D C 0.5484(4) 0.0735(3) 0.3870(3) 0.0471(9) Uani 1 1 d . . . . .
H12D H 0.586711 0.037506 0.446624 0.057 Uiso 1 1 calc R U . . .
C13D C 0.4183(4) 0.1060(4) 0.3857(5) 0.0647(14) Uani 1 1 d . . . . .
H13D H 0.367465 0.091546 0.444533 0.078 Uiso 1 1 calc R U . . .
C14D C 0.3632(4) 0.1582(4) 0.3009(5) 0.0737(18) Uani 1 1 d . . . . .
H14D H 0.273724 0.180543 0.300768 0.088 Uiso 1 1 calc R U . . .
C15D C 0.4361(5) 0.1793(4) 0.2142(5) 0.0672(15) Uani 1 1 d . . . . .
H15D H 0.396511 0.215988 0.155053 0.081 Uiso 1 1 calc R U . . .
C16D C 0.5677(4) 0.1464(3) 0.2137(3) 0.0455(9) Uani 1 1 d . . . . .
H16D H 0.618418 0.160132 0.154640 0.055 Uiso 1 1 calc R U . . .
C21D C 0.9602(3) 0.1309(3) 0.3309(2) 0.0312(7) Uani 1 1 d . . . . .
H21G H 0.987563 0.059962 0.381184 0.037 Uiso 1 1 calc R U . . .
H21H H 1.004951 0.118255 0.267904 0.037 Uiso 1 1 calc R U . . .
C22D C 0.9957(3) 0.2196(3) 0.3563(2) 0.0300(7) Uani 1 1 d . . . . .
C23D C 1.0108(3) 0.3121(3) 0.2862(3) 0.0413(9) Uani 1 1 d . . . . .
H23D H 0.997443 0.321485 0.220713 0.050 Uiso 1 1 calc R U . . .
C24D C 1.0446(4) 0.3905(4) 0.3097(3) 0.0519(11) Uani 1 1 d . . . . .
H24D H 1.054609 0.453062 0.260428 0.062 Uiso 1 1 calc R U . . .
C25D C 1.0640(4) 0.3786(4) 0.4045(3) 0.0483(10) Uani 1 1 d . . . . .
H25D H 1.087198 0.432804 0.420689 0.058 Uiso 1 1 calc R U . . .
C26D C 1.0494(4) 0.2876(4) 0.4753(3) 0.0448(9) Uani 1 1 d . . . . .
H26D H 1.063114 0.278665 0.540637 0.054 Uiso 1 1 calc R U . . .
C27D C 1.0148(3) 0.2086(3) 0.4517(3) 0.0371(8) Uani 1 1 d . . . . .
H27D H 1.004032 0.146493 0.501222 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C11A 1.769(4) . ?
S1A C2A 1.854(3) . ?
O1A C1A 1.313(5) . ?
O2A C1A 1.205(4) . ?
O3A C21A 1.238(4) . ?
N1A C21A 1.345(4) . ?
N1A C2A 1.449(4) . ?
C1A C2A 1.530(4) . ?
C2A C3A 1.569(5) . ?
C3A C4A 1.521(5) . ?
C4A C9A 1.391(5) . ?
C4A C5A 1.397(5) . ?
C5A C6A 1.377(6) . ?
C6A C7A 1.369(7) . ?
C7A C8A 1.368(7) . ?
C8A C9A 1.391(6) . ?
C11A C12A 1.386(6) . ?
C11A C16A 1.388(5) . ?
C12A C13A 1.389(7) . ?
C13A C14A 1.379(7) . ?
C14A C15A 1.379(7) . ?
C15A C16A 1.381(6) . ?
C21A C22A 1.490(5) . ?
C22A C27A 1.379(6) . ?
C22A C23A 1.397(6) . ?
C23A C24A 1.382(6) . ?
C24A C25A 1.380(8) . ?
C25A C26A 1.376(8) . ?
C26A C27A 1.404(6) . ?
S1BX C2B 1.768(4) . ?
S1BX C11B 1.773(4) . ?
C21Y C11B 1.486(17) . ?
C21Y C2B 1.709(18) . ?
O1B C1B 1.198(4) . ?
O2B C1B 1.311(4) . ?
O3B C3B 1.242(4) . ?
N1B C3B 1.346(4) . ?
N1B C2B 1.445(4) . ?
C1B C2B 1.540(4) . ?
C2B C21X 1.618(19) . ?
C2B S1BY 1.750(6) . ?
C3B C4B 1.483(5) . ?
C4B C9B 1.389(5) . ?
C4B C5B 1.392(5) . ?
C5B C6B 1.379(5) . ?
C6B C7B 1.388(6) . ?
C7B C8B 1.383(6) . ?
C8B C9B 1.373(6) . ?
C11B C16B 1.368(5) . ?
C11B C12B 1.387(5) . ?
C12B C13B 1.384(6) . ?
C13B C14B 1.374(6) . ?
C14B C15B 1.378(7) . ?
C15B C16B 1.389(7) . ?
C21X C22B 1.506(17) . ?
S1BY C22B 1.749(6) . ?
C22B C27B 1.390(5) . ?
C22B C23B 1.396(5) . ?
C23B C24B 1.395(6) . ?
C24B C25B 1.380(8) . ?
C25B C26B 1.369(7) . ?
C26B C27B 1.377(6) . ?
S1C C11C 1.775(4) . ?
S1C C2C 1.855(4) . ?
O1C C1C 1.306(4) . ?
O2C C1C 1.205(4) . ?
O3C C3C 1.229(4) . ?
N1C C3C 1.348(4) . ?
N1C C2C 1.446(5) . ?
C1C C2C 1.532(4) . ?
C2C C21C 1.561(5) . ?
C3C C4C 1.479(6) . ?
C4C C9C 1.390(5) . ?
C4C C5C 1.396(5) . ?
C5C C6C 1.389(6) . ?
C6C C7C 1.379(7) . ?
C7C C8C 1.387(7) . ?
C8C C9C 1.370(7) . ?
C11C C12C 1.384(5) . ?
C11C C16C 1.393(5) . ?
C12C C13C 1.391(6) . ?
C13C C14C 1.368(6) . ?
C14C C15C 1.376(7) . ?
C15C C16C 1.396(6) . ?
C21C C22C 1.511(5) . ?
C22C C23C 1.378(6) . ?
C22C C27C 1.383(6) . ?
C23C C24C 1.389(7) . ?
C24C C25C 1.368(8) . ?
C25C C26C 1.367(9) . ?
C26C C27C 1.377(7) . ?
S1D C11D 1.772(4) . ?
S1D C2D 1.840(3) . ?
O1D C1D 1.205(4) . ?
O2D C1D 1.309(4) . ?
O3D C3D 1.238(4) . ?
N1D C3D 1.344(4) . ?
N1D C2D 1.441(4) . ?
C1D C2D 1.540(4) . ?
C2D C21D 1.575(4) . ?
C3D C4D 1.486(5) . ?
C4D C5D 1.385(5) . ?
C4D C9D 1.391(5) . ?
C5D C6D 1.384(5) . ?
C6D C7D 1.377(6) . ?
C7D C8D 1.368(7) . ?
C8D C9D 1.389(6) . ?
C11D C16D 1.378(5) . ?
C11D C12D 1.392(5) . ?
C12D C13D 1.383(6) . ?
C13D C14D 1.355(8) . ?
C14D C15D 1.387(9) . ?
C15D C16D 1.398(6) . ?
C21D C22D 1.531(5) . ?
C22D C23D 1.386(5) . ?
C22D C27D 1.390(5) . ?
C23D C24D 1.376(6) . ?
C24D C25D 1.380(6) . ?
C25D C26D 1.377(6) . ?
C26D C27D 1.389(5) . ?

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
C11A S1A C2A 101.35(16) . . ?
C21A N1A C2A 125.5(3) . . ?
O2A C1A O1A 125.7(3) . . ?
O2A C1A C2A 122.2(3) . . ?
O1A C1A C2A 112.1(3) . . ?
N1A C2A C1A 106.1(3) . . ?
N1A C2A C3A 114.8(3) . . ?
C1A C2A C3A 113.0(3) . . ?
N1A C2A S1A 111.8(2) . . ?
C1A C2A S1A 106.2(2) . . ?
C3A C2A S1A 104.7(2) . . ?
C4A C3A C2A 112.2(3) . . ?
C9A C4A C5A 117.3(4) . . ?
C9A C4A C3A 123.1(3) . . ?
C5A C4A C3A 119.6(3) . . ?
C6A C5A C4A 121.2(4) . . ?
C7A C6A C5A 120.4(4) . . ?
C8A C7A C6A 120.0(4) . . ?
C7A C8A C9A 120.1(4) . . ?
C4A C9A C8A 121.0(4) . . ?
C12A C11A C16A 119.2(4) . . ?
C12A C11A S1A 120.4(3) . . ?
C16A C11A S1A 120.4(3) . . ?
C11A C12A C13A 120.4(4) . . ?
C14A C13A C12A 120.0(4) . . ?
C13A C14A C15A 119.7(4) . . ?
C14A C15A C16A 120.7(4) . . ?
C15A C16A C11A 120.0(4) . . ?
O3A C21A N1A 122.0(3) . . ?
O3A C21A C22A 121.6(3) . . ?
N1A C21A C22A 116.3(3) . . ?
C27A C22A C23A 119.7(4) . . ?
C27A C22A C21A 123.1(3) . . ?
C23A C22A C21A 117.1(3) . . ?
C24A C23A C22A 120.0(5) . . ?
C25A C24A C23A 120.1(5) . . ?
C26A C25A C24A 120.7(5) . . ?
C25A C26A C27A 119.4(5) . . ?
C22A C27A C26A 120.1(5) . . ?
C2B S1BX C11B 100.76(18) . . ?
C11B C21Y C2B 117.1(10) . . ?
C3B N1B C2B 126.0(3) . . ?
O1B C1B O2B 125.9(3) . . ?
O1B C1B C2B 122.6(3) . . ?
O2B C1B C2B 111.5(3) . . ?
N1B C2B C1B 106.0(3) . . ?
N1B C2B C21X 109.3(7) . . ?
C1B C2B C21X 109.8(8) . . ?
N1B C2B C21Y 107.4(6) . . ?
C1B C2B C21Y 108.2(7) . . ?
N1B C2B S1BY 115.6(3) . . ?
C1B C2B S1BY 113.6(3) . . ?
C21Y C2B S1BY 105.8(5) . . ?
N1B C2B S1BX 118.5(3) . . ?
C1B C2B S1BX 108.2(2) . . ?
C21X C2B S1BX 104.8(6) . . ?
O3B C3B N1B 121.1(3) . . ?
O3B C3B C4B 122.3(3) . . ?
N1B C3B C4B 116.6(3) . . ?
C9B C4B C5B 119.1(3) . . ?
C9B C4B C3B 120.0(3) . . ?
C5B C4B C3B 120.9(3) . . ?
C6B C5B C4B 120.5(4) . . ?
C5B C6B C7B 119.9(4) . . ?
C8B C7B C6B 119.7(4) . . ?
C9B C8B C7B 120.4(4) . . ?
C8B C9B C4B 120.4(4) . . ?
C16B C11B C12B 119.4(4) . . ?
C16B C11B C21Y 114.1(8) . . ?
C12B C11B C21Y 126.5(8) . . ?
C16B C11B S1BX 119.1(3) . . ?
C12B C11B S1BX 120.8(3) . . ?
C13B C12B C11B 120.7(4) . . ?
C14B C13B C12B 119.5(4) . . ?
C13B C14B C15B 120.1(4) . . ?
C14B C15B C16B 120.1(4) . . ?
C11B C16B C15B 120.2(4) . . ?
C22B C21X C2B 114.6(9) . . ?
C22B S1BY C2B 97.5(2) . . ?
C27B C22B C23B 119.0(4) . . ?
C27B C22B C21X 119.5(9) . . ?
C23B C22B C21X 121.4(9) . . ?
C27B C22B S1BY 123.7(4) . . ?
C23B C22B S1BY 117.3(3) . . ?
C24B C23B C22B 119.6(4) . . ?
C25B C24B C23B 119.9(4) . . ?
C26B C25B C24B 120.7(4) . . ?
C25B C26B C27B 120.0(4) . . ?
C26B C27B C22B 120.8(4) . . ?
C11C S1C C2C 100.22(15) . . ?
C3C N1C C2C 125.1(3) . . ?
O2C C1C O1C 125.1(3) . . ?
O2C C1C C2C 122.7(3) . . ?
O1C C1C C2C 112.2(3) . . ?
N1C C2C C1C 105.6(2) . . ?
N1C C2C C21C 114.0(3) . . ?
C1C C2C C21C 109.5(3) . . ?
N1C C2C S1C 111.5(2) . . ?
C1C C2C S1C 110.2(2) . . ?
C21C C2C S1C 106.1(2) . . ?
O3C C3C N1C 121.3(4) . . ?
O3C C3C C4C 122.0(3) . . ?
N1C C3C C4C 116.7(3) . . ?
C9C C4C C5C 119.5(4) . . ?
C9C C4C C3C 117.3(3) . . ?
C5C C4C C3C 123.1(3) . . ?
C6C C5C C4C 119.9(4) . . ?
C7C C6C C5C 119.6(4) . . ?
C6C C7C C8C 120.5(4) . . ?
C9C C8C C7C 120.0(4) . . ?
C8C C9C C4C 120.3(4) . . ?
C12C C11C C16C 119.6(4) . . ?
C12C C11C S1C 120.3(3) . . ?
C16C C11C S1C 120.1(3) . . ?
C11C C12C C13C 119.8(4) . . ?
C14C C13C C12C 121.0(4) . . ?
C13C C14C C15C 119.4(4) . . ?
C14C C15C C16C 120.9(4) . . ?
C11C C16C C15C 119.3(4) . . ?
C22C C21C C2C 112.6(3) . . ?
C23C C22C C27C 118.5(4) . . ?
C23C C22C C21C 122.2(4) . . ?
C27C C22C C21C 119.2(4) . . ?
C22C C23C C24C 120.9(5) . . ?
C25C C24C C23C 119.6(5) . . ?
C26C C25C C24C 120.0(5) . . ?
C25C C26C C27C 120.6(5) . . ?
C26C C27C C22C 120.3(5) . . ?
C11D S1D C2D 100.60(15) . . ?
C3D N1D C2D 127.1(3) . . ?
O1D C1D O2D 125.7(3) . . ?
O1D C1D C2D 121.6(3) . . ?
O2D C1D C2D 112.7(3) . . ?
N1D C2D C1D 105.2(2) . . ?
N1D C2D C21D 114.3(3) . . ?
C1D C2D C21D 109.6(2) . . ?
N1D C2D S1D 113.0(2) . . ?
C1D C2D S1D 110.8(2) . . ?
C21D C2D S1D 104.1(2) . . ?
O3D C3D N1D 122.8(3) . . ?
O3D C3D C4D 121.2(3) . . ?
N1D C3D C4D 115.9(3) . . ?
C5D C4D C9D 119.6(3) . . ?
C5D C4D C3D 121.3(3) . . ?
C9D C4D C3D 119.0(3) . . ?
C6D C5D C4D 120.2(3) . . ?
C7D C6D C5D 119.9(4) . . ?
C8D C7D C6D 120.3(4) . . ?
C7D C8D C9D 120.4(4) . . ?
C8D C9D C4D 119.6(4) . . ?
C16D C11D C12D 120.5(4) . . ?
C16D C11D S1D 119.7(3) . . ?
C12D C11D S1D 119.8(3) . . ?
C13D C12D C11D 119.7(4) . . ?
C14D C13D C12D 120.3(5) . . ?
C13D C14D C15D 120.6(4) . . ?
C14D C15D C16D 120.0(5) . . ?
C11D C16D C15D 118.9(5) . . ?
C22D C21D C2D 111.1(3) . . ?
C23D C22D C27D 118.1(3) . . ?
C23D C22D C21D 121.8(3) . . ?
C27D C22D C21D 120.1(3) . . ?
C24D C23D C22D 121.3(4) . . ?
C23D C24D C25D 120.3(4) . . ?
C26D C25D C24D 119.4(4) . . ?
C25D C26D C27D 120.3(4) . . ?
C26D C27D C22D 120.6(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21A N1A C2A C1A -177.1(3) . . . . ?
C21A N1A C2A C3A 57.3(4) . . . . ?
C21A N1A C2A S1A -61.7(4) . . . . ?
O2A C1A C2A N1A 12.9(4) . . . . ?
O1A C1A C2A N1A -168.7(3) . . . . ?
O2A C1A C2A C3A 139.5(3) . . . . ?
O1A C1A C2A C3A -42.1(4) . . . . ?
O2A C1A C2A S1A -106.2(3) . . . . ?
O1A C1A C2A S1A 72.2(3) . . . . ?
C11A S1A C2A N1A -59.0(3) . . . . ?
C11A S1A C2A C1A 56.3(3) . . . . ?
C11A S1A C2A C3A 176.2(2) . . . . ?
N1A C2A C3A C4A 50.3(4) . . . . ?
C1A C2A C3A C4A -71.6(4) . . . . ?
S1A C2A C3A C4A 173.2(2) . . . . ?
C2A C3A C4A C9A 70.3(4) . . . . ?
C2A C3A C4A C5A -111.4(4) . . . . ?
C9A C4A C5A C6A 0.7(6) . . . . ?
C3A C4A C5A C6A -177.8(4) . . . . ?
C4A C5A C6A C7A -1.6(7) . . . . ?
C5A C6A C7A C8A 1.1(7) . . . . ?
C6A C7A C8A C9A 0.3(7) . . . . ?
C5A C4A C9A C8A 0.8(6) . . . . ?
C3A C4A C9A C8A 179.2(4) . . . . ?
C7A C8A C9A C4A -1.3(7) . . . . ?
C2A S1A C11A C12A 85.5(3) . . . . ?
C2A S1A C11A C16A -96.1(3) . . . . ?
C16A C11A C12A C13A 1.6(6) . . . . ?
S1A C11A C12A C13A 180.0(3) . . . . ?
C11A C12A C13A C14A -2.1(7) . . . . ?
C12A C13A C14A C15A 1.3(8) . . . . ?
C13A C14A C15A C16A -0.1(7) . . . . ?
C14A C15A C16A C11A -0.4(6) . . . . ?
C12A C11A C16A C15A -0.4(6) . . . . ?
S1A C11A C16A C15A -178.8(3) . . . . ?
C2A N1A C21A O3A -10.0(5) . . . . ?
C2A N1A C21A C22A 166.5(3) . . . . ?
O3A C21A C22A C27A -146.2(4) . . . . ?
N1A C21A C22A C27A 37.2(5) . . . . ?
O3A C21A C22A C23A 36.3(5) . . . . ?
N1A C21A C22A C23A -140.3(3) . . . . ?
C27A C22A C23A C24A -2.5(6) . . . . ?
C21A C22A C23A C24A 175.1(4) . . . . ?
C22A C23A C24A C25A 1.8(7) . . . . ?
C23A C24A C25A C26A 0.7(8) . . . . ?
C24A C25A C26A C27A -2.4(8) . . . . ?
C23A C22A C27A C26A 0.8(6) . . . . ?
C21A C22A C27A C26A -176.7(4) . . . . ?
C25A C26A C27A C22A 1.6(8) . . . . ?
C3B N1B C2B C1B 177.4(3) . . . . ?
C3B N1B C2B C21X 59.1(8) . . . . ?
C3B N1B C2B C21Y -67.2(7) . . . . ?
C3B N1B C2B S1BY 50.6(5) . . . . ?
C3B N1B C2B S1BX -60.9(4) . . . . ?
O1B C1B C2B N1B 7.0(5) . . . . ?
O2B C1B C2B N1B -175.0(3) . . . . ?
O1B C1B C2B C21X 125.0(7) . . . . ?
O2B C1B C2B C21X -57.0(7) . . . . ?
O1B C1B C2B C21Y -107.9(6) . . . . ?
O2B C1B C2B C21Y 70.2(6) . . . . ?
O1B C1B C2B S1BY 135.0(4) . . . . ?
O2B C1B C2B S1BY -47.0(4) . . . . ?
O1B C1B C2B S1BX -121.1(3) . . . . ?
O2B C1B C2B S1BX 56.9(4) . . . . ?
C11B C21Y C2B N1B -63.6(12) . . . . ?
C11B C21Y C2B C1B 50.4(12) . . . . ?
C11B C21Y C2B S1BY 172.4(10) . . . . ?
C11B S1BX C2B N1B -56.1(3) . . . . ?
C11B S1BX C2B C1B 64.5(3) . . . . ?
C11B S1BX C2B C21X -178.4(9) . . . . ?
C2B N1B C3B O3B 16.8(5) . . . . ?
C2B N1B C3B C4B -162.9(3) . . . . ?
O3B C3B C4B C9B 36.6(5) . . . . ?
N1B C3B C4B C9B -143.7(3) . . . . ?
O3B C3B C4B C5B -141.3(4) . . . . ?
N1B C3B C4B C5B 38.4(5) . . . . ?
C9B C4B C5B C6B 1.7(5) . . . . ?
C3B C4B C5B C6B 179.6(3) . . . . ?
C4B C5B C6B C7B 0.1(6) . . . . ?
C5B C6B C7B C8B -0.9(7) . . . . ?
C6B C7B C8B C9B -0.2(7) . . . . ?
C7B C8B C9B C4B 2.0(6) . . . . ?
C5B C4B C9B C8B -2.7(6) . . . . ?
C3B C4B C9B C8B 179.4(4) . . . . ?
C2B C21Y C11B C16B 110.9(10) . . . . ?
C2B C21Y C11B C12B -69.7(13) . . . . ?
C2B S1BX C11B C16B 105.2(3) . . . . ?
C2B S1BX C11B C12B -84.0(3) . . . . ?
C16B C11B C12B C13B -1.2(6) . . . . ?
C21Y C11B C12B C13B 179.4(9) . . . . ?
S1BX C11B C12B C13B -172.0(3) . . . . ?
C11B C12B C13B C14B 1.5(6) . . . . ?
C12B C13B C14B C15B -1.0(7) . . . . ?
C13B C14B C15B C16B 0.3(8) . . . . ?
C12B C11B C16B C15B 0.5(6) . . . . ?
C21Y C11B C16B C15B 179.9(8) . . . . ?
S1BX C11B C16B C15B 171.4(4) . . . . ?
C14B C15B C16B C11B 0.0(7) . . . . ?
N1B C2B C21X C22B 38.5(16) . . . . ?
C1B C2B C21X C22B -77.4(15) . . . . ?
S1BX C2B C21X C22B 166.5(11) . . . . ?
N1B C2B S1BY C22B 44.1(4) . . . . ?
C1B C2B S1BY C22B -78.7(4) . . . . ?
C21Y C2B S1BY C22B 162.8(7) . . . . ?
C2B C21X C22B C27B 69.4(16) . . . . ?
C2B C21X C22B C23B -106.3(12) . . . . ?
C2B S1BY C22B C27B 70.9(4) . . . . ?
C2B S1BY C22B C23B -112.1(3) . . . . ?
C27B C22B C23B C24B -0.5(5) . . . . ?
C21X C22B C23B C24B 175.2(9) . . . . ?
S1BY C22B C23B C24B -177.6(4) . . . . ?
C22B C23B C24B C25B 0.4(6) . . . . ?
C23B C24B C25B C26B -0.1(7) . . . . ?
C24B C25B C26B C27B 0.1(7) . . . . ?
C25B C26B C27B C22B -0.2(6) . . . . ?
C23B C22B C27B C26B 0.4(6) . . . . ?
C21X C22B C27B C26B -175.4(9) . . . . ?
S1BY C22B C27B C26B 177.3(4) . . . . ?
C3C N1C C2C C1C 177.5(3) . . . . ?
C3C N1C C2C C21C 57.2(4) . . . . ?
C3C N1C C2C S1C -62.8(4) . . . . ?
O2C C1C C2C N1C -0.5(4) . . . . ?
O1C C1C C2C N1C -179.2(3) . . . . ?
O2C C1C C2C C21C 122.7(4) . . . . ?
O1C C1C C2C C21C -56.0(4) . . . . ?
O2C C1C C2C S1C -121.0(3) . . . . ?
O1C C1C C2C S1C 60.4(3) . . . . ?
C11C S1C C2C N1C -39.0(3) . . . . ?
C11C S1C C2C C1C 77.9(2) . . . . ?
C11C S1C C2C C21C -163.6(3) . . . . ?
C2C N1C C3C O3C -7.8(5) . . . . ?
C2C N1C C3C C4C 175.4(3) . . . . ?
O3C C3C C4C C9C -30.6(5) . . . . ?
N1C C3C C4C C9C 146.1(4) . . . . ?
O3C C3C C4C C5C 148.6(4) . . . . ?
N1C C3C C4C C5C -34.6(5) . . . . ?
C9C C4C C5C C6C -0.9(6) . . . . ?
C3C C4C C5C C6C 179.9(4) . . . . ?
C4C C5C C6C C7C -0.1(7) . . . . ?
C5C C6C C7C C8C 0.8(8) . . . . ?
C6C C7C C8C C9C -0.4(8) . . . . ?
C7C C8C C9C C4C -0.6(8) . . . . ?
C5C C4C C9C C8C 1.3(6) . . . . ?
C3C C4C C9C C8C -179.4(4) . . . . ?
C2C S1C C11C C12C -78.2(3) . . . . ?
C2C S1C C11C C16C 100.9(3) . . . . ?
C16C C11C C12C C13C -0.3(5) . . . . ?
S1C C11C C12C C13C 178.9(3) . . . . ?
C11C C12C C13C C14C -0.4(5) . . . . ?
C12C C13C C14C C15C 0.8(6) . . . . ?
C13C C14C C15C C16C -0.6(6) . . . . ?
C12C C11C C16C C15C 0.5(5) . . . . ?
S1C C11C C16C C15C -178.7(3) . . . . ?
C14C C15C C16C C11C 0.0(6) . . . . ?
N1C C2C C21C C22C 63.2(4) . . . . ?
C1C C2C C21C C22C -54.8(4) . . . . ?
S1C C2C C21C C22C -173.7(3) . . . . ?
C2C C21C C22C C23C -75.5(4) . . . . ?
C2C C21C C22C C27C 103.9(4) . . . . ?
C27C C22C C23C C24C -1.3(6) . . . . ?
C21C C22C C23C C24C 178.1(4) . . . . ?
C22C C23C C24C C25C 1.5(8) . . . . ?
C23C C24C C25C C26C 0.2(8) . . . . ?
C24C C25C C26C C27C -2.2(9) . . . . ?
C25C C26C C27C C22C 2.4(8) . . . . ?
C23C C22C C27C C26C -0.6(6) . . . . ?
C21C C22C C27C C26C 179.9(4) . . . . ?
C3D N1D C2D C1D 177.3(3) . . . . ?
C3D N1D C2D C21D 57.1(4) . . . . ?
C3D N1D C2D S1D -61.7(4) . . . . ?
O1D C1D C2D N1D -1.5(4) . . . . ?
O2D C1D C2D N1D 179.5(3) . . . . ?
O1D C1D C2D C21D 121.9(3) . . . . ?
O2D C1D C2D C21D -57.2(4) . . . . ?
O1D C1D C2D S1D -123.9(3) . . . . ?
O2D C1D C2D S1D 57.1(3) . . . . ?
C11D S1D C2D N1D -57.9(3) . . . . ?
C11D S1D C2D C1D 59.9(2) . . . . ?
C11D S1D C2D C21D 177.6(2) . . . . ?
C2D N1D C3D O3D -3.4(5) . . . . ?
C2D N1D C3D C4D 177.2(3) . . . . ?
O3D C3D C4D C5D 137.1(3) . . . . ?
N1D C3D C4D C5D -43.5(4) . . . . ?
O3D C3D C4D C9D -39.0(5) . . . . ?
N1D C3D C4D C9D 140.4(3) . . . . ?
C9D C4D C5D C6D -0.3(5) . . . . ?
C3D C4D C5D C6D -176.4(3) . . . . ?
C4D C5D C6D C7D -0.3(6) . . . . ?
C5D C6D C7D C8D 0.7(7) . . . . ?
C6D C7D C8D C9D -0.4(7) . . . . ?
C7D C8D C9D C4D -0.2(6) . . . . ?
C5D C4D C9D C8D 0.6(5) . . . . ?
C3D C4D C9D C8D 176.8(3) . . . . ?
C2D S1D C11D C16D 93.8(3) . . . . ?
C2D S1D C11D C12D -88.6(3) . . . . ?
C16D C11D C12D C13D 0.2(6) . . . . ?
S1D C11D C12D C13D -177.4(3) . . . . ?
C11D C12D C13D C14D -0.5(6) . . . . ?
C12D C13D C14D C15D 0.4(7) . . . . ?
C13D C14D C15D C16D 0.1(7) . . . . ?
C12D C11D C16D C15D 0.3(6) . . . . ?
S1D C11D C16D C15D 177.9(3) . . . . ?
C14D C15D C16D C11D -0.4(6) . . . . ?
N1D C2D C21D C22D 59.8(3) . . . . ?
C1D C2D C21D C22D -58.0(4) . . . . ?
S1D C2D C21D C22D -176.5(2) . . . . ?
C2D C21D C22D C23D -82.2(4) . . . . ?
C2D C21D C22D C27D 98.3(4) . . . . ?
C27D C22D C23D C24D 0.5(5) . . . . ?
C21D C22D C23D C24D -179.0(3) . . . . ?
C22D C23D C24D C25D -0.2(6) . . . . ?
C23D C24D C25D C26D 0.1(6) . . . . ?
C24D C25D C26D C27D -0.4(6) . . . . ?
C25D C26D C27D C22D 0.7(6) . . . . ?
C23D C22D C27D C26D -0.8(5) . . . . ?
C21D C22D C27D C26D 178.8(3) . . . . ?

_refine_diff_density_max         0.231
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.036



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, PE'
