# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_wtl007
_database_code_depnum_ccdc_archive 'CCDC 2225455'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-12-09 deposited with the CCDC.	2023-03-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT111_wtl007              
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .         82 %Fit    
RESPONSE: This alert results from the global pseudo-symmetry in this
 structure, in which the two correlated crystallographically independent
 molecules are almost but not exactly related by an inversion centre in
 the special position which may upgrade the space group from P1 to P-1.
 Both structures in P1 and P-1 space groups were refined for comparison.
 After the investigation of Rint, R1, wR2 and K values, the
 crystallographer believed that the structure in P1 space group was a
 better model to describe this crystal structure. More details were
 discussed in the supporting information of the associated publication.
;
_vrf_PLAT113_wtl007              
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group        P-1 Check  
RESPONSE: This alert results from the global pseudo-symmetry in this
 structure, in which the two correlated crystallographically independent
 molecules are almost but not exactly related by an inversion centre in
 the special position which may upgrade the space group from P1 to P-1.
 Both structures in P1 and P-1 space groups were refined for comparison.
 After the investigation of Rint, R1, wR2 and K values, the
 crystallographer believed that the structure in P1 space group was a
 better model to describe this crystal structure. More details were
 discussed in the supporting information of the associated publication.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C38 H50 F3 N O2 S)'
_chemical_formula_sum            'C76 H100 F6 N2 O4 S2'
_chemical_formula_weight         1283.69

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'
F F 0.0727 0.0534 '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                   11.5054(7)
_cell_length_b                   11.8944(8)
_cell_length_c                   13.0322(8)
_cell_angle_alpha                84.517(3)
_cell_angle_beta                 75.634(2)
_cell_angle_gamma                89.507(2)
_cell_volume                     1719.57(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9850
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      68.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.492
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.244
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.835
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_T_max  0.9052
_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            51298
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.517
_diffrn_reflns_theta_max         68.389
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             12295
_reflns_number_gt                11622
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_max     0.949
_reflns_Friedel_fraction_full    0.952

_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0776P)²+0.3730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_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 5140 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.068(7)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         12295
_refine_ls_number_parameters     880
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1327
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.185
_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
S1A S 0.08180(11) 0.43949(12) 0.24378(13) 0.0753(4) Uani 1 1 d D . . . .
F1AX F 0.0392(19) 0.5228(19) 0.0884(14) 0.106(5) Uani 0.473(6) 1 d D . P A 1
F2AX F 0.1053(13) 0.3697(15) 0.0774(11) 0.183(10) Uani 0.473(6) 1 d D . P A 1
F3AX F 0.2201(15) 0.4937(16) 0.0681(15) 0.160(8) Uani 0.473(6) 1 d D . P A 1
F1AY F 0.0470(15) 0.5173(15) 0.0568(13) 0.095(4) Uani 0.527(6) 1 d D . P A 2
F2AY F 0.1041(6) 0.3485(5) 0.0621(6) 0.0517(16) Uani 0.527(6) 1 d D . P A 2
F3AY F 0.2322(5) 0.4757(7) 0.0543(6) 0.0563(16) Uani 0.527(6) 1 d D . P A 2
O1A O 0.6342(3) 0.3892(2) 0.4907(2) 0.0532(6) Uani 1 1 d . . . . .
O2A O 0.6779(2) 0.2045(2) 0.5081(2) 0.0470(6) Uani 1 1 d . . . . .
N1A N 0.2599(3) 0.1540(3) 0.2827(3) 0.0532(8) Uani 1 1 d . . . . .
C1AX C 0.1195(5) 0.4602(5) 0.1643(6) 0.0251(9) Uani 0.473(6) 1 d D . P A 1
C1AY C 0.1156(5) 0.4480(5) 0.1103(5) 0.0251(9) Uani 0.527(6) 1 d D . P A 2
C2A C 0.1861(4) 0.2290(4) 0.2576(3) 0.0546(10) Uani 1 1 d . . . . .
H2AA H 0.123390 0.204222 0.229171 0.066 Uiso 1 1 calc R U . . .
C3A C 0.1936(4) 0.3451(4) 0.2702(3) 0.0510(9) Uani 1 1 d . . . . .
C4A C 0.2826(3) 0.3842(3) 0.3113(3) 0.0465(8) Uani 1 1 d . . . . .
H4AA H 0.290401 0.462276 0.318578 0.056 Uiso 1 1 calc R U . . .
C5A C 0.3621(3) 0.3052(3) 0.3425(3) 0.0400(7) Uani 1 1 d . . . . .
C6A C 0.4533(3) 0.3361(3) 0.3905(3) 0.0411(7) Uani 1 1 d . . . . .
H6AA H 0.463135 0.412811 0.401685 0.049 Uiso 1 1 calc R U . . .
C7A C 0.5273(3) 0.2558(3) 0.4210(3) 0.0417(7) Uani 1 1 d . . . . .
C8A C 0.5148(4) 0.1417(3) 0.4020(3) 0.0485(8) Uani 1 1 d . . . . .
H8AA H 0.567276 0.086618 0.422159 0.058 Uiso 1 1 calc R U . . .
C9A C 0.4282(4) 0.1102(3) 0.3550(3) 0.0505(9) Uani 1 1 d . . . . .
H9AA H 0.421497 0.033581 0.341992 0.061 Uiso 1 1 calc R U . . .
C10A C 0.3487(4) 0.1905(3) 0.3257(3) 0.0437(8) Uani 1 1 d . . . . .
C11A C 0.6187(3) 0.2915(3) 0.4758(3) 0.0422(7) Uani 1 1 d . . . . .
C21A C 0.7650(3) 0.2274(3) 0.5688(3) 0.0436(8) Uani 1 1 d . . . . .
H21A H 0.735294 0.289279 0.615007 0.052 Uiso 1 1 calc R U . . .
C22A C 0.7742(4) 0.1197(3) 0.6373(3) 0.0503(9) Uani 1 1 d . . . . .
H22A H 0.798990 0.057152 0.591992 0.060 Uiso 1 1 calc R U . . .
H22B H 0.695148 0.099554 0.686427 0.060 Uiso 1 1 calc R U . . .
C23A C 0.8670(3) 0.1369(3) 0.7014(3) 0.0484(9) Uani 1 1 d . . . . .
H23A H 0.873916 0.065260 0.744756 0.058 Uiso 1 1 calc R U . . .
H23B H 0.836978 0.194647 0.750990 0.058 Uiso 1 1 calc R U . . .
C24A C 0.9927(3) 0.1736(3) 0.6339(3) 0.0402(7) Uani 1 1 d . . . . .
C25A C 1.0687(3) 0.2096(3) 0.7100(3) 0.0385(7) Uani 1 1 d . . . . .
H25A H 1.016538 0.259522 0.759119 0.046 Uiso 1 1 calc R U . . .
C26A C 1.1002(3) 0.1087(3) 0.7807(3) 0.0457(8) Uani 1 1 d . . . . .
H26A H 1.145454 0.053414 0.734434 0.055 Uiso 1 1 calc R U . . .
H26B H 1.024865 0.071110 0.823319 0.055 Uiso 1 1 calc R U . . .
C27A C 1.1752(3) 0.1413(3) 0.8568(3) 0.0461(8) Uani 1 1 d . . . . .
H27A H 1.126261 0.188162 0.909742 0.055 Uiso 1 1 calc R U . . .
H27B H 1.197131 0.071923 0.895582 0.055 Uiso 1 1 calc R U . . .
C28A C 1.2894(3) 0.2068(3) 0.7963(3) 0.0416(7) Uani 1 1 d . . . . .
C29A C 1.3578(3) 0.2692(3) 0.8643(3) 0.0454(8) Uani 1 1 d . . . . .
H29A H 1.295635 0.305582 0.918529 0.054 Uiso 1 1 calc R U . . .
C30A C 1.4258(4) 0.3657(4) 0.7841(3) 0.0570(10) Uani 1 1 d . . . . .
H30A H 1.425265 0.435695 0.819709 0.068 Uiso 1 1 calc R U . . .
H30B H 1.510265 0.344594 0.755380 0.068 Uiso 1 1 calc R U . . .
C31A C 1.3613(3) 0.3849(4) 0.6932(3) 0.0564(9) Uani 1 1 d . . . . .
H31A H 1.339757 0.465133 0.682396 0.068 Uiso 1 1 calc R U . . .
H31B H 1.412207 0.361886 0.625691 0.068 Uiso 1 1 calc R U . . .
C32A C 1.2484(3) 0.3092(3) 0.7325(3) 0.0427(7) Uani 1 1 d . . . . .
H32A H 1.190826 0.350906 0.785809 0.051 Uiso 1 1 calc R U . . .
C33A C 1.1806(3) 0.2804(3) 0.6514(3) 0.0410(7) Uani 1 1 d . . . . .
H33A H 1.233304 0.235602 0.597517 0.049 Uiso 1 1 calc R U . . .
C34A C 1.1429(3) 0.3883(3) 0.5951(3) 0.0464(7) Uani 1 1 d . . . . .
H34A H 1.113442 0.443016 0.648014 0.056 Uiso 1 1 calc R U . . .
H34B H 1.213872 0.422706 0.542292 0.056 Uiso 1 1 calc R U . . .
C35A C 1.0464(3) 0.3668(3) 0.5394(3) 0.0444(7) Uani 1 1 d . . . . .
H35A H 1.031755 0.424949 0.489103 0.053 Uiso 1 1 calc R U . . .
C36A C 0.9802(3) 0.2732(3) 0.5550(3) 0.0405(7) Uani 1 1 d . . . . .
C37A C 0.8854(3) 0.2615(3) 0.4939(3) 0.0459(8) Uani 1 1 d . . . . .
H37A H 0.910298 0.203880 0.443012 0.055 Uiso 1 1 calc R U . . .
H37B H 0.877735 0.334329 0.452606 0.055 Uiso 1 1 calc R U . . .
C38A C 1.0529(4) 0.0762(3) 0.5702(3) 0.0551(9) Uani 1 1 d . . . . .
H38A H 1.015015 0.067436 0.511803 0.083 Uiso 1 1 calc R U . . .
H38B H 1.043250 0.005816 0.617387 0.083 Uiso 1 1 calc R U . . .
H38C H 1.138512 0.093619 0.541093 0.083 Uiso 1 1 calc R U . . .
C39A C 1.3756(4) 0.1317(4) 0.7239(3) 0.0548(9) Uani 1 1 d . . . . .
H39A H 1.338171 0.108548 0.669298 0.082 Uiso 1 1 calc R U . . .
H39B H 1.393775 0.064479 0.766580 0.082 Uiso 1 1 calc R U . . .
H39C H 1.450086 0.173941 0.689743 0.082 Uiso 1 1 calc R U . . .
C41A C 1.4386(3) 0.2024(3) 0.9247(3) 0.0480(8) Uani 1 1 d . . . . .
H41A H 1.507498 0.173566 0.871110 0.058 Uiso 1 1 calc R U . . .
C42A C 1.4897(4) 0.2810(4) 0.9908(3) 0.0527(9) Uani 1 1 d . . . . .
H42A H 1.517639 0.352169 0.945911 0.063 Uiso 1 1 calc R U . . .
H42B H 1.423960 0.299932 1.051353 0.063 Uiso 1 1 calc R U . . .
C43A C 1.5924(4) 0.2331(4) 1.0343(4) 0.0642(11) Uani 1 1 d . . . . .
H43A H 1.563469 0.164881 1.083507 0.077 Uiso 1 1 calc R U . . .
H43B H 1.656615 0.209744 0.974613 0.077 Uiso 1 1 calc R U . . .
C44A C 1.3742(4) 0.1009(4) 0.9967(3) 0.0582(9) Uani 1 1 d . . . . .
H44A H 1.355187 0.044700 0.952798 0.087 Uiso 1 1 calc R U . . .
H44B H 1.299830 0.125798 1.043292 0.087 Uiso 1 1 calc R U . . .
H44C H 1.426304 0.067321 1.040113 0.087 Uiso 1 1 calc R U . . .
C45A C 1.6446(4) 0.3159(5) 1.0925(4) 0.0651(12) Uani 1 1 d D . . . .
H45A H 1.578263 0.344420 1.147329 0.078 Uiso 1 1 calc R U . . .
H45B H 1.678874 0.381102 1.041110 0.078 Uiso 1 1 calc R U . . .
C46A C 1.7410(6) 0.2711(6) 1.1463(5) 0.096(2) Uani 1 1 d D . . . .
H46A H 1.705334 0.205609 1.198130 0.116 Uiso 1 1 calc R U . . .
C47A C 1.7760(7) 0.3621(8) 1.2101(5) 0.117(3) Uani 1 1 d D . . . .
H47A H 1.828014 0.329069 1.253878 0.175 Uiso 1 1 calc R U . . .
H47B H 1.703336 0.390742 1.256239 0.175 Uiso 1 1 calc R U . . .
H47C H 1.818762 0.424324 1.160960 0.175 Uiso 1 1 calc R U . . .
C48A C 1.8498(6) 0.2288(6) 1.0689(7) 0.113(3) Uani 1 1 d D . . . .
H48A H 1.824952 0.169148 1.031605 0.170 Uiso 1 1 calc R U . . .
H48B H 1.907652 0.198621 1.107973 0.170 Uiso 1 1 calc R U . . .
H48C H 1.887221 0.291389 1.017038 0.170 Uiso 1 1 calc R U . . .
S1B S 0.87196(12) 0.55895(14) 0.68208(10) 0.0793(4) Uani 1 1 d D . . . .
F1BX F 0.6996(9) 0.5088(13) 0.8747(12) 0.103(6) Uani 0.341(12) 1 d D . P B 1
F2BX F 0.8772(19) 0.4464(18) 0.8712(16) 0.085(2) Uani 0.341(12) 1 d D . P B 1
F3BX F 0.8388(12) 0.6213(10) 0.8684(7) 0.081(4) Uani 0.341(12) 1 d D . P B 1
F1BY F 0.7160(5) 0.4316(6) 0.8029(6) 0.107(3) Uani 0.659(12) 1 d D . P B 2
F2BY F 0.8859(9) 0.4359(9) 0.8386(7) 0.085(2) Uani 0.659(12) 1 d D . P B 2
F3BY F 0.7634(10) 0.5662(6) 0.8759(5) 0.103(3) Uani 0.659(12) 1 d D . P B 2
O1B O 0.3261(3) 0.6107(2) 0.4249(2) 0.0542(7) Uani 1 1 d . . . . .
O2B O 0.2688(2) 0.7917(2) 0.4257(2) 0.0479(6) Uani 1 1 d . . . . .
N1B N 0.6809(3) 0.8348(3) 0.6598(3) 0.0538(8) Uani 1 1 d . . . . .
C1BX C 0.8144(10) 0.5179(11) 0.8201(10) 0.034(3) Uani 0.341(12) 1 d D U P B 1
C1BY C 0.8078(6) 0.4988(6) 0.7840(9) 0.049(2) Uani 0.659(12) 1 d D U P B 2
C2B C 0.7565(4) 0.7604(4) 0.6814(3) 0.0525(9) Uani 1 1 d . . . . .
H2BA H 0.815616 0.783468 0.714838 0.063 Uiso 1 1 calc R U . . .
C3B C 0.7559(4) 0.6476(4) 0.6581(3) 0.0514(9) Uani 1 1 d . . . . .
C4B C 0.6728(4) 0.6113(3) 0.6101(3) 0.0494(8) Uani 1 1 d . . . . .
H4BA H 0.671137 0.535053 0.594514 0.059 Uiso 1 1 calc R U . . .
C5B C 0.5893(3) 0.6887(3) 0.5839(3) 0.0392(7) Uani 1 1 d . . . . .
C6B C 0.5028(3) 0.6602(3) 0.5309(3) 0.0403(7) Uani 1 1 d . . . . .
H6BA H 0.497528 0.585019 0.513419 0.048 Uiso 1 1 calc R U . . .
C7B C 0.4264(3) 0.7396(3) 0.5045(3) 0.0403(7) Uani 1 1 d . . . . .
C8B C 0.4332(4) 0.8525(3) 0.5313(3) 0.0503(9) Uani 1 1 d . . . . .
H8BA H 0.379314 0.907504 0.513354 0.060 Uiso 1 1 calc R U . . .
C9B C 0.5171(4) 0.8818(3) 0.5827(3) 0.0525(9) Uani 1 1 d . . . . .
H9BA H 0.521387 0.957245 0.599930 0.063 Uiso 1 1 calc R U . . .
C10B C 0.5973(3) 0.8008(3) 0.6102(3) 0.0429(8) Uani 1 1 d . . . . .
C11B C 0.3363(3) 0.7051(3) 0.4482(3) 0.0423(7) Uani 1 1 d . . . . .
C21B C 0.1776(3) 0.7698(3) 0.3676(3) 0.0451(8) Uani 1 1 d . . . . .
H21B H 0.208066 0.712771 0.316157 0.054 Uiso 1 1 calc R U . . .
C22B C 0.0629(4) 0.7274(4) 0.4436(4) 0.0585(10) Uani 1 1 d . . . . .
H22C H 0.033902 0.782696 0.496126 0.070 Uiso 1 1 calc R U . . .
H22D H 0.076707 0.655023 0.482641 0.070 Uiso 1 1 calc R U . . .
C23B C -0.0316(4) 0.7103(4) 0.3811(3) 0.0549(10) Uani 1 1 d . . . . .
H23C H -0.107684 0.684815 0.432261 0.066 Uiso 1 1 calc R U . . .
H23D H -0.004730 0.649131 0.334594 0.066 Uiso 1 1 calc R U . . .
C24B C -0.0567(3) 0.8156(3) 0.3118(3) 0.0401(7) Uani 1 1 d . . . . .
C25B C -0.1286(3) 0.7800(3) 0.2336(3) 0.0391(7) Uani 1 1 d . . . . .
H25B H -0.082073 0.718120 0.195969 0.047 Uiso 1 1 calc R U . . .
C26B C -0.2535(4) 0.7289(3) 0.2895(3) 0.0503(9) Uani 1 1 d . . . . .
H26C H -0.298968 0.783889 0.335965 0.060 Uiso 1 1 calc R U . . .
H26D H -0.243329 0.660298 0.335641 0.060 Uiso 1 1 calc R U . . .
C27B C -0.3278(4) 0.6974(3) 0.2125(3) 0.0496(8) Uani 1 1 d . . . . .
H27C H -0.288726 0.634540 0.172803 0.059 Uiso 1 1 calc R U . . .
H27D H -0.408816 0.671115 0.253779 0.059 Uiso 1 1 calc R U . . .
C28B C -0.3392(3) 0.7982(3) 0.1336(3) 0.0418(7) Uani 1 1 d . . . . .
C29B C -0.3880(3) 0.7736(4) 0.0359(3) 0.0515(9) Uani 1 1 d . . . . .
H29B H -0.348095 0.703606 0.008537 0.062 Uiso 1 1 calc R U . . .
C30B C -0.3358(4) 0.8733(5) -0.0478(3) 0.0701(13) Uani 1 1 d . . . . .
H30C H -0.396638 0.932674 -0.047943 0.084 Uiso 1 1 calc R U . . .
H30D H -0.311624 0.846952 -0.119775 0.084 Uiso 1 1 calc R U . . .
C31B C -0.2254(4) 0.9205(5) -0.0169(4) 0.0717(14) Uani 1 1 d . . . . .
H31C H -0.153108 0.922188 -0.077090 0.086 Uiso 1 1 calc R U . . .
H31D H -0.240154 0.997758 0.005279 0.086 Uiso 1 1 calc R U . . .
C32B C -0.2108(3) 0.8378(4) 0.0756(3) 0.0475(8) Uani 1 1 d . . . . .
H32B H -0.170366 0.770504 0.042877 0.057 Uiso 1 1 calc R U . . .
C33B C -0.1344(3) 0.8745(3) 0.1472(3) 0.0430(7) Uani 1 1 d . . . . .
H33B H -0.171980 0.941759 0.182139 0.052 Uiso 1 1 calc R U . . .
C34B C -0.0077(4) 0.9076(5) 0.0811(3) 0.0634(11) Uani 1 1 d . . . . .
H34C H 0.018792 0.853078 0.027415 0.076 Uiso 1 1 calc R U . . .
H34D H -0.009745 0.983168 0.042601 0.076 Uiso 1 1 calc R U . . .
C35B C 0.0817(3) 0.9101(4) 0.1471(3) 0.0537(9) Uani 1 1 d . . . . .
H35B H 0.158290 0.942790 0.113359 0.064 Uiso 1 1 calc R U . . .
C36B C 0.0631(3) 0.8705(3) 0.2485(3) 0.0410(7) Uani 1 1 d . . . . .
C37B C 0.1595(3) 0.8805(3) 0.3079(3) 0.0442(7) Uani 1 1 d . . . . .
H37C H 0.235867 0.905361 0.256777 0.053 Uiso 1 1 calc R U . . .
H37D H 0.136482 0.938491 0.358687 0.053 Uiso 1 1 calc R U . . .
C38B C -0.1256(4) 0.9020(4) 0.3848(3) 0.0578(10) Uani 1 1 d . . . . .
H38D H -0.074632 0.928065 0.428168 0.087 Uiso 1 1 calc R U . . .
H38E H -0.198621 0.866134 0.431467 0.087 Uiso 1 1 calc R U . . .
H38F H -0.147319 0.966604 0.341125 0.087 Uiso 1 1 calc R U . . .
C39B C -0.4133(4) 0.8911(3) 0.1922(3) 0.0497(8) Uani 1 1 d . . . . .
H39D H -0.375567 0.913978 0.246710 0.074 Uiso 1 1 calc R U . . .
H39E H -0.494744 0.862332 0.225947 0.074 Uiso 1 1 calc R U . . .
H39F H -0.417067 0.956407 0.141236 0.074 Uiso 1 1 calc R U . . .
C41B C -0.5227(4) 0.7570(4) 0.0491(3) 0.0530(9) Uani 1 1 d . . . . .
H41B H -0.563309 0.828191 0.072625 0.064 Uiso 1 1 calc R U . C 2
C42B C -0.5493(4) 0.7367(6) -0.0579(4) 0.0734(14) Uani 1 1 d . . . . .
H42C H -0.500517 0.791089 -0.113987 0.088 Uiso 1 1 calc R U . . .
H42D H -0.522471 0.659905 -0.075195 0.088 Uiso 1 1 calc R U . . .
C43B C -0.6790(4) 0.7474(4) -0.0625(3) 0.0561(9) Uani 1 1 d . . . . .
H43C H -0.710572 0.816494 -0.029276 0.067 Uiso 0.471(5) 1 calc R U P D 1
H43D H -0.724259 0.682442 -0.017482 0.067 Uiso 0.471(5) 1 calc R U P D 1
H43E H -0.731515 0.709237 0.003365 0.067 Uiso 0.529(5) 1 calc R U P D 2
H43F H -0.700507 0.828143 -0.067163 0.067 Uiso 0.529(5) 1 calc R U P D 2
C44B C -0.5770(5) 0.6598(5) 0.1330(4) 0.0794(14) Uani 1 1 d . . . E 2
H44D H -0.572325 0.678866 0.203429 0.119 Uiso 1 1 calc R U . E 2
H44E H -0.532129 0.590714 0.116303 0.119 Uiso 1 1 calc R U . E 2
H44F H -0.661108 0.647785 0.132938 0.119 Uiso 1 1 calc R U . E 2
C45X C -0.7090(9) 0.7527(11) -0.1746(8) 0.0645(9) Uani 0.471(5) 1 d D . P D 1
H45C H -0.666907 0.819927 -0.218225 0.077 Uiso 0.471(5) 1 calc R U P D 1
H45D H -0.673553 0.685624 -0.209273 0.077 Uiso 0.471(5) 1 calc R U P D 1
C46X C -0.8364(9) 0.7577(11) -0.1801(8) 0.0645(9) Uani 0.471(5) 1 d D . P D 1
H46B H -0.865064 0.830771 -0.151415 0.077 Uiso 0.471(5) 1 calc R U P D 1
C47X C -0.9213(8) 0.6744(9) -0.1156(7) 0.0645(9) Uani 0.471(5) 1 d D . P D 1
H47D H -1.001998 0.692164 -0.124045 0.097 Uiso 0.471(5) 1 calc R U P D 1
H47E H -0.920416 0.675350 -0.040727 0.097 Uiso 0.471(5) 1 calc R U P D 1
H47F H -0.899171 0.599331 -0.138451 0.097 Uiso 0.471(5) 1 calc R U P D 1
C48X C -0.8482(9) 0.7723(9) -0.2951(7) 0.0645(9) Uani 0.471(5) 1 d D . P D 1
H48D H -0.789229 0.828569 -0.336902 0.097 Uiso 0.471(5) 1 calc R U P D 1
H48E H -0.929252 0.797653 -0.296111 0.097 Uiso 0.471(5) 1 calc R U P D 1
H48F H -0.833824 0.699908 -0.325974 0.097 Uiso 0.471(5) 1 calc R U P D 1
C45Y C -0.6986(8) 0.6952(10) -0.1570(8) 0.0645(9) Uani 0.529(5) 1 d D . P D 2
H45E H -0.679785 0.613853 -0.150469 0.077 Uiso 0.529(5) 1 calc R U P D 2
H45F H -0.642848 0.731028 -0.222213 0.077 Uiso 0.529(5) 1 calc R U P D 2
C46Y C -0.8251(9) 0.7081(9) -0.1678(8) 0.0645(9) Uani 0.529(5) 1 d D . P D 2
H46C H -0.882294 0.688519 -0.096897 0.077 Uiso 0.529(5) 1 calc R U P D 2
C47Y C -0.8479(8) 0.6299(8) -0.2468(7) 0.0645(9) Uani 0.529(5) 1 d D . P D 2
H47G H -0.856545 0.551933 -0.213671 0.097 Uiso 0.529(5) 1 calc R U P D 2
H47H H -0.780244 0.635422 -0.309934 0.097 Uiso 0.529(5) 1 calc R U P D 2
H47I H -0.921681 0.652050 -0.267667 0.097 Uiso 0.529(5) 1 calc R U P D 2
C48Y C -0.8420(8) 0.8274(8) -0.2057(7) 0.0645(9) Uani 0.529(5) 1 d D . P D 2
H48G H -0.924369 0.837026 -0.212986 0.097 Uiso 0.529(5) 1 calc R U P D 2
H48H H -0.785563 0.846736 -0.274929 0.097 Uiso 0.529(5) 1 calc R U P D 2
H48I H -0.827276 0.877064 -0.154345 0.097 Uiso 0.529(5) 1 calc R U P D 2


_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 C1AX 1.026(7) . ?
S1A C1AY 1.679(7) . ?
S1A C3A 1.776(4) . ?
F1AX C1AX 1.638(13) . ?
F2AX C1AX 1.672(15) . ?
F3AX C1AX 1.504(16) . ?
F1AY C1AY 1.393(11) . ?
F2AY C1AY 1.414(7) . ?
F3AY C1AY 1.384(7) . ?
O1A C11A 1.217(4) . ?
O2A C11A 1.326(5) . ?
O2A C21A 1.464(4) . ?
N1A C2A 1.302(6) . ?
N1A C10A 1.373(5) . ?
C2A C3A 1.411(6) . ?
C3A C4A 1.371(5) . ?
C4A C5A 1.408(5) . ?
C5A C6A 1.415(5) . ?
C5A C10A 1.417(5) . ?
C6A C7A 1.370(5) . ?
C7A C8A 1.418(5) . ?
C7A C11A 1.495(5) . ?
C8A C9A 1.364(5) . ?
C9A C10A 1.409(6) . ?
C21A C22A 1.509(5) . ?
C21A C37A 1.516(5) . ?
C22A C23A 1.535(5) . ?
C23A C24A 1.537(5) . ?
C24A C36A 1.523(5) . ?
C24A C38A 1.548(5) . ?
C24A C25A 1.565(5) . ?
C25A C33A 1.535(4) . ?
C25A C26A 1.539(5) . ?
C26A C27A 1.543(5) . ?
C27A C28A 1.530(5) . ?
C28A C39A 1.534(5) . ?
C28A C32A 1.545(5) . ?
C28A C29A 1.561(5) . ?
C29A C41A 1.532(5) . ?
C29A C30A 1.551(5) . ?
C30A C31A 1.545(5) . ?
C31A C32A 1.537(5) . ?
C32A C33A 1.526(5) . ?
C33A C34A 1.530(5) . ?
C34A C35A 1.505(5) . ?
C35A C36A 1.325(5) . ?
C36A C37A 1.516(5) . ?
C41A C44A 1.530(5) . ?
C41A C42A 1.541(5) . ?
C42A C43A 1.517(6) . ?
C43A C45A 1.512(6) . ?
C45A C46A 1.519(7) . ?
C46A C48A 1.516(11) . ?
C46A C47A 1.539(9) . ?
S1B C1BY 1.470(10) . ?
S1B C3B 1.764(4) . ?
S1B C1BX 1.777(11) . ?
F1BX C1BX 1.335(12) . ?
F2BX C1BX 1.346(15) . ?
F3BX C1BX 1.494(15) . ?
F1BY C1BY 1.290(8) . ?
F2BY C1BY 1.442(9) . ?
F3BY C1BY 1.487(10) . ?
O1B C11B 1.205(4) . ?
O2B C11B 1.338(5) . ?
O2B C21B 1.476(4) . ?
N1B C2B 1.295(6) . ?
N1B C10B 1.368(5) . ?
C2B C3B 1.404(6) . ?
C3B C4B 1.359(6) . ?
C4B C5B 1.405(5) . ?
C5B C6B 1.405(5) . ?
C5B C10B 1.417(5) . ?
C6B C7B 1.362(5) . ?
C7B C8B 1.428(5) . ?
C7B C11B 1.492(5) . ?
C8B C9B 1.369(6) . ?
C9B C10B 1.411(6) . ?
C21B C22B 1.498(6) . ?
C21B C37B 1.504(5) . ?
C22B C23B 1.536(6) . ?
C23B C24B 1.541(5) . ?
C24B C36B 1.534(5) . ?
C24B C38B 1.546(5) . ?
C24B C25B 1.553(5) . ?
C25B C33B 1.526(5) . ?
C25B C26B 1.541(5) . ?
C26B C27B 1.544(5) . ?
C27B C28B 1.530(5) . ?
C28B C39B 1.534(5) . ?
C28B C32B 1.538(5) . ?
C28B C29B 1.565(5) . ?
C29B C41B 1.529(5) . ?
C29B C30B 1.548(6) . ?
C30B C31B 1.550(6) . ?
C31B C32B 1.523(6) . ?
C32B C33B 1.525(5) . ?
C33B C34B 1.532(5) . ?
C34B C35B 1.497(6) . ?
C35B C36B 1.325(5) . ?
C36B C37B 1.513(5) . ?
C41B C44B 1.535(6) . ?
C41B C42B 1.541(5) . ?
C42B C43B 1.512(7) . ?
C43B C45Y 1.496(10) . ?
C43B C45X 1.578(11) . ?
C45X C46X 1.485(13) . ?
C46X C47X 1.447(13) . ?
C46X C48X 1.532(13) . ?
C45Y C46Y 1.502(12) . ?
C46Y C48Y 1.485(12) . ?
C46Y C47Y 1.522(11) . ?

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
C1AX S1A C3A 97.9(4) . . ?
C1AY S1A C3A 100.5(2) . . ?
C11A O2A C21A 117.5(3) . . ?
C2A N1A C10A 117.5(3) . . ?
S1A C1AX F3AX 155.3(9) . . ?
S1A C1AX F1AX 120.1(9) . . ?
F3AX C1AX F1AX 81.9(9) . . ?
S1A C1AX F2AX 119.0(7) . . ?
F3AX C1AX F2AX 76.1(8) . . ?
F1AX C1AX F2AX 73.1(7) . . ?
F3AY C1AY F1AY 103.2(9) . . ?
F3AY C1AY F2AY 97.2(6) . . ?
F1AY C1AY F2AY 97.3(9) . . ?
F3AY C1AY S1A 118.7(5) . . ?
F1AY C1AY S1A 118.6(8) . . ?
F2AY C1AY S1A 117.7(5) . . ?
N1A C2A C3A 123.9(3) . . ?
C4A C3A C2A 119.8(4) . . ?
C4A C3A S1A 119.3(3) . . ?
C2A C3A S1A 120.7(3) . . ?
C3A C4A C5A 118.1(3) . . ?
C4A C5A C6A 122.4(3) . . ?
C4A C5A C10A 118.2(3) . . ?
C6A C5A C10A 119.4(3) . . ?
C7A C6A C5A 120.3(3) . . ?
C6A C7A C8A 120.0(3) . . ?
C6A C7A C11A 118.4(3) . . ?
C8A C7A C11A 121.6(3) . . ?
C9A C8A C7A 120.7(4) . . ?
C8A C9A C10A 120.4(3) . . ?
N1A C10A C9A 118.3(3) . . ?
N1A C10A C5A 122.5(4) . . ?
C9A C10A C5A 119.2(3) . . ?
O1A C11A O2A 124.5(3) . . ?
O1A C11A C7A 123.3(3) . . ?
O2A C11A C7A 112.1(3) . . ?
O2A C21A C22A 106.4(3) . . ?
O2A C21A C37A 110.2(3) . . ?
C22A C21A C37A 111.1(3) . . ?
C21A C22A C23A 109.1(3) . . ?
C22A C23A C24A 114.8(3) . . ?
C36A C24A C23A 108.6(3) . . ?
C36A C24A C38A 108.2(3) . . ?
C23A C24A C38A 110.3(3) . . ?
C36A C24A C25A 110.1(3) . . ?
C23A C24A C25A 108.4(3) . . ?
C38A C24A C25A 111.1(3) . . ?
C33A C25A C26A 111.7(3) . . ?
C33A C25A C24A 113.0(3) . . ?
C26A C25A C24A 112.5(3) . . ?
C25A C26A C27A 113.9(3) . . ?
C28A C27A C26A 111.5(3) . . ?
C27A C28A C39A 111.0(3) . . ?
C27A C28A C32A 106.3(3) . . ?
C39A C28A C32A 112.1(3) . . ?
C27A C28A C29A 116.7(3) . . ?
C39A C28A C29A 110.2(3) . . ?
C32A C28A C29A 100.0(3) . . ?
C41A C29A C30A 112.9(3) . . ?
C41A C29A C28A 119.8(3) . . ?
C30A C29A C28A 103.0(3) . . ?
C31A C30A C29A 107.5(3) . . ?
C32A C31A C30A 103.6(3) . . ?
C33A C32A C31A 118.1(3) . . ?
C33A C32A C28A 115.5(3) . . ?
C31A C32A C28A 104.2(3) . . ?
C32A C33A C34A 110.5(3) . . ?
C32A C33A C25A 108.5(3) . . ?
C34A C33A C25A 109.7(3) . . ?
C35A C34A C33A 112.5(3) . . ?
C36A C35A C34A 125.2(3) . . ?
C35A C36A C37A 120.3(3) . . ?
C35A C36A C24A 123.2(3) . . ?
C37A C36A C24A 116.5(3) . . ?
C36A C37A C21A 110.9(3) . . ?
C44A C41A C29A 112.9(3) . . ?
C44A C41A C42A 109.9(3) . . ?
C29A C41A C42A 109.9(3) . . ?
C43A C42A C41A 115.2(4) . . ?
C45A C43A C42A 113.2(4) . . ?
C43A C45A C46A 116.4(5) . . ?
C48A C46A C45A 112.9(5) . . ?
C48A C46A C47A 111.5(5) . . ?
C45A C46A C47A 109.8(6) . . ?
C1BY S1B C3B 99.1(3) . . ?
C3B S1B C1BX 99.9(4) . . ?
C11B O2B C21B 117.6(3) . . ?
C2B N1B C10B 117.5(3) . . ?
F1BX C1BX F2BX 107.3(12) . . ?
F1BX C1BX F3BX 94.3(12) . . ?
F2BX C1BX F3BX 96.6(13) . . ?
F1BX C1BX S1B 127.8(11) . . ?
F2BX C1BX S1B 119.4(12) . . ?
F3BX C1BX S1B 101.8(6) . . ?
F1BY C1BY F2BY 101.7(7) . . ?
F1BY C1BY S1B 128.5(7) . . ?
F2BY C1BY S1B 113.3(6) . . ?
F1BY C1BY F3BY 96.8(8) . . ?
F2BY C1BY F3BY 91.3(6) . . ?
S1B C1BY F3BY 118.0(5) . . ?
N1B C2B C3B 123.8(4) . . ?
C4B C3B C2B 119.9(4) . . ?
C4B C3B S1B 121.3(3) . . ?
C2B C3B S1B 118.6(3) . . ?
C3B C4B C5B 118.8(4) . . ?
C6B C5B C4B 122.9(3) . . ?
C6B C5B C10B 119.9(3) . . ?
C4B C5B C10B 117.1(3) . . ?
C7B C6B C5B 120.5(3) . . ?
C6B C7B C8B 120.1(3) . . ?
C6B C7B C11B 118.5(3) . . ?
C8B C7B C11B 121.5(3) . . ?
C9B C8B C7B 120.2(4) . . ?
C8B C9B C10B 120.5(3) . . ?
N1B C10B C9B 118.3(3) . . ?
N1B C10B C5B 122.9(4) . . ?
C9B C10B C5B 118.9(3) . . ?
O1B C11B O2B 124.1(3) . . ?
O1B C11B C7B 124.0(3) . . ?
O2B C11B C7B 112.0(3) . . ?
O2B C21B C22B 110.6(3) . . ?
O2B C21B C37B 106.2(3) . . ?
C22B C21B C37B 111.0(3) . . ?
C21B C22B C23B 109.2(3) . . ?
C22B C23B C24B 115.1(3) . . ?
C36B C24B C23B 109.1(3) . . ?
C36B C24B C38B 108.0(3) . . ?
C23B C24B C38B 109.1(3) . . ?
C36B C24B C25B 109.6(3) . . ?
C23B C24B C25B 109.4(3) . . ?
C38B C24B C25B 111.7(3) . . ?
C33B C25B C26B 112.2(3) . . ?
C33B C25B C24B 112.4(3) . . ?
C26B C25B C24B 113.6(3) . . ?
C25B C26B C27B 114.0(3) . . ?
C28B C27B C26B 111.3(3) . . ?
C27B C28B C39B 110.3(3) . . ?
C27B C28B C32B 106.8(3) . . ?
C39B C28B C32B 112.7(3) . . ?
C27B C28B C29B 117.2(3) . . ?
C39B C28B C29B 109.8(3) . . ?
C32B C28B C29B 99.7(3) . . ?
C41B C29B C30B 111.9(4) . . ?
C41B C29B C28B 120.0(3) . . ?
C30B C29B C28B 103.1(3) . . ?
C29B C30B C31B 107.2(3) . . ?
C32B C31B C30B 103.7(3) . . ?
C31B C32B C33B 118.3(3) . . ?
C31B C32B C28B 105.0(3) . . ?
C33B C32B C28B 115.1(3) . . ?
C32B C33B C25B 110.6(3) . . ?
C32B C33B C34B 110.2(3) . . ?
C25B C33B C34B 110.0(3) . . ?
C35B C34B C33B 113.0(3) . . ?
C36B C35B C34B 125.6(3) . . ?
C35B C36B C37B 120.9(3) . . ?
C35B C36B C24B 122.1(3) . . ?
C37B C36B C24B 117.0(3) . . ?
C21B C37B C36B 111.4(3) . . ?
C29B C41B C44B 112.9(4) . . ?
C29B C41B C42B 110.7(3) . . ?
C44B C41B C42B 109.5(4) . . ?
C43B C42B C41B 115.9(4) . . ?
C45Y C43B C42B 110.3(5) . . ?
C42B C43B C45X 118.5(5) . . ?
C46X C45X C43B 119.2(8) . . ?
C47X C46X C45X 119.2(10) . . ?
C47X C46X C48X 111.4(8) . . ?
C45X C46X C48X 112.0(8) . . ?
C43B C45Y C46Y 112.4(8) . . ?
C48Y C46Y C45Y 108.6(8) . . ?
C48Y C46Y C47Y 110.0(8) . . ?
C45Y C46Y C47Y 109.8(8) . . ?

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
C3A S1A C1AX F3AX -45(2) . . . . ?
C3A S1A C1AX F1AX 165.0(10) . . . . ?
C3A S1A C1AX F2AX 78.6(7) . . . . ?
C3A S1A C1AY F3AY -52.8(6) . . . . ?
C3A S1A C1AY F1AY -179.3(11) . . . . ?
C3A S1A C1AY F2AY 63.9(6) . . . . ?
C10A N1A C2A C3A 1.3(6) . . . . ?
N1A C2A C3A C4A -0.2(7) . . . . ?
N1A C2A C3A S1A -174.9(3) . . . . ?
C1AX S1A C3A C4A 96.5(5) . . . . ?
C1AY S1A C3A C4A 112.0(4) . . . . ?
C1AX S1A C3A C2A -88.8(5) . . . . ?
C1AY S1A C3A C2A -73.2(4) . . . . ?
C2A C3A C4A C5A -1.7(6) . . . . ?
S1A C3A C4A C5A 173.1(3) . . . . ?
C3A C4A C5A C6A -176.9(3) . . . . ?
C3A C4A C5A C10A 2.5(5) . . . . ?
C4A C5A C6A C7A 179.0(3) . . . . ?
C10A C5A C6A C7A -0.4(5) . . . . ?
C5A C6A C7A C8A 1.6(5) . . . . ?
C5A C6A C7A C11A -177.3(3) . . . . ?
C6A C7A C8A C9A -1.1(6) . . . . ?
C11A C7A C8A C9A 177.8(4) . . . . ?
C7A C8A C9A C10A -0.8(6) . . . . ?
C2A N1A C10A C9A 179.0(4) . . . . ?
C2A N1A C10A C5A -0.4(6) . . . . ?
C8A C9A C10A N1A -177.4(4) . . . . ?
C8A C9A C10A C5A 2.0(6) . . . . ?
C4A C5A C10A N1A -1.5(5) . . . . ?
C6A C5A C10A N1A 177.9(3) . . . . ?
C4A C5A C10A C9A 179.2(3) . . . . ?
C6A C5A C10A C9A -1.4(5) . . . . ?
C21A O2A C11A O1A 2.0(5) . . . . ?
C21A O2A C11A C7A -176.4(3) . . . . ?
C6A C7A C11A O1A -3.3(5) . . . . ?
C8A C7A C11A O1A 177.8(4) . . . . ?
C6A C7A C11A O2A 175.1(3) . . . . ?
C8A C7A C11A O2A -3.8(5) . . . . ?
C11A O2A C21A C22A 153.8(3) . . . . ?
C11A O2A C21A C37A -85.6(4) . . . . ?
O2A C21A C22A C23A 178.6(3) . . . . ?
C37A C21A C22A C23A 58.6(4) . . . . ?
C21A C22A C23A C24A -57.0(4) . . . . ?
C22A C23A C24A C36A 49.7(4) . . . . ?
C22A C23A C24A C38A -68.8(4) . . . . ?
C22A C23A C24A C25A 169.3(3) . . . . ?
C36A C24A C25A C33A -44.0(4) . . . . ?
C23A C24A C25A C33A -162.7(3) . . . . ?
C38A C24A C25A C33A 75.9(4) . . . . ?
C36A C24A C25A C26A -171.6(3) . . . . ?
C23A C24A C25A C26A 69.7(4) . . . . ?
C38A C24A C25A C26A -51.7(4) . . . . ?
C33A C25A C26A C27A 51.7(4) . . . . ?
C24A C25A C26A C27A -180.0(3) . . . . ?
C25A C26A C27A C28A -54.8(4) . . . . ?
C26A C27A C28A C39A -66.6(4) . . . . ?
C26A C27A C28A C32A 55.5(4) . . . . ?
C26A C27A C28A C29A 166.0(3) . . . . ?
C27A C28A C29A C41A 78.9(4) . . . . ?
C39A C28A C29A C41A -48.8(4) . . . . ?
C32A C28A C29A C41A -167.0(3) . . . . ?
C27A C28A C29A C30A -154.7(3) . . . . ?
C39A C28A C29A C30A 77.5(4) . . . . ?
C32A C28A C29A C30A -40.6(3) . . . . ?
C41A C29A C30A C31A 151.7(4) . . . . ?
C28A C29A C30A C31A 21.1(4) . . . . ?
C29A C30A C31A C32A 7.3(5) . . . . ?
C30A C31A C32A C33A -163.2(3) . . . . ?
C30A C31A C32A C28A -33.5(4) . . . . ?
C27A C28A C32A C33A -60.6(4) . . . . ?
C39A C28A C32A C33A 60.9(4) . . . . ?
C29A C28A C32A C33A 177.7(3) . . . . ?
C27A C28A C32A C31A 168.2(3) . . . . ?
C39A C28A C32A C31A -70.3(4) . . . . ?
C29A C28A C32A C31A 46.4(3) . . . . ?
C31A C32A C33A C34A -56.9(4) . . . . ?
C28A C32A C33A C34A 178.9(3) . . . . ?
C31A C32A C33A C25A -177.2(3) . . . . ?
C28A C32A C33A C25A 58.6(4) . . . . ?
C26A C25A C33A C32A -51.1(4) . . . . ?
C24A C25A C33A C32A -179.2(3) . . . . ?
C26A C25A C33A C34A -172.0(3) . . . . ?
C24A C25A C33A C34A 60.0(4) . . . . ?
C32A C33A C34A C35A -163.0(3) . . . . ?
C25A C33A C34A C35A -43.4(4) . . . . ?
C33A C34A C35A C36A 14.7(5) . . . . ?
C34A C35A C36A C37A 180.0(3) . . . . ?
C34A C35A C36A C24A 0.7(6) . . . . ?
C23A C24A C36A C35A 132.2(4) . . . . ?
C38A C24A C36A C35A -107.9(4) . . . . ?
C25A C24A C36A C35A 13.7(5) . . . . ?
C23A C24A C36A C37A -47.1(4) . . . . ?
C38A C24A C36A C37A 72.7(4) . . . . ?
C25A C24A C36A C37A -165.6(3) . . . . ?
C35A C36A C37A C21A -127.8(4) . . . . ?
C24A C36A C37A C21A 51.6(4) . . . . ?
O2A C21A C37A C36A -173.9(3) . . . . ?
C22A C21A C37A C36A -56.2(4) . . . . ?
C30A C29A C41A C44A -175.0(4) . . . . ?
C28A C29A C41A C44A -53.4(4) . . . . ?
C30A C29A C41A C42A 61.8(4) . . . . ?
C28A C29A C41A C42A -176.6(3) . . . . ?
C44A C41A C42A C43A 68.4(4) . . . . ?
C29A C41A C42A C43A -166.7(3) . . . . ?
C41A C42A C43A C45A 176.3(3) . . . . ?
C42A C43A C45A C46A 175.1(4) . . . . ?
C43A C45A C46A C48A 60.1(6) . . . . ?
C43A C45A C46A C47A -174.8(5) . . . . ?
C3B S1B C1BX F1BX 28.7(15) . . . . ?
C3B S1B C1BX F2BX 179.1(15) . . . . ?
C3B S1B C1BX F3BX -76.3(7) . . . . ?
C3B S1B C1BY F1BY 64.3(8) . . . . ?
C3B S1B C1BY F2BY -167.0(6) . . . . ?
C3B S1B C1BY F3BY -62.1(6) . . . . ?
C10B N1B C2B C3B -0.9(6) . . . . ?
N1B C2B C3B C4B 0.1(6) . . . . ?
N1B C2B C3B S1B 174.8(3) . . . . ?
C1BY S1B C3B C4B -85.1(5) . . . . ?
C1BX S1B C3B C4B -102.1(6) . . . . ?
C1BY S1B C3B C2B 100.3(4) . . . . ?
C1BX S1B C3B C2B 83.3(6) . . . . ?
C2B C3B C4B C5B 0.5(6) . . . . ?
S1B C3B C4B C5B -174.0(3) . . . . ?
C3B C4B C5B C6B 177.8(3) . . . . ?
C3B C4B C5B C10B -0.3(5) . . . . ?
C4B C5B C6B C7B -177.9(3) . . . . ?
C10B C5B C6B C7B 0.0(5) . . . . ?
C5B C6B C7B C8B -0.5(5) . . . . ?
C5B C6B C7B C11B 179.9(3) . . . . ?
C6B C7B C8B C9B 0.6(6) . . . . ?
C11B C7B C8B C9B -179.8(4) . . . . ?
C7B C8B C9B C10B -0.3(6) . . . . ?
C2B N1B C10B C9B -177.8(4) . . . . ?
C2B N1B C10B C5B 1.2(5) . . . . ?
C8B C9B C10B N1B 178.8(4) . . . . ?
C8B C9B C10B C5B -0.1(6) . . . . ?
C6B C5B C10B N1B -178.7(3) . . . . ?
C4B C5B C10B N1B -0.6(5) . . . . ?
C6B C5B C10B C9B 0.3(5) . . . . ?
C4B C5B C10B C9B 178.4(3) . . . . ?
C21B O2B C11B O1B -0.8(5) . . . . ?
C21B O2B C11B C7B 178.6(3) . . . . ?
C6B C7B C11B O1B 0.4(5) . . . . ?
C8B C7B C11B O1B -179.1(4) . . . . ?
C6B C7B C11B O2B -179.0(3) . . . . ?
C8B C7B C11B O2B 1.5(5) . . . . ?
C11B O2B C21B C22B 86.4(4) . . . . ?
C11B O2B C21B C37B -153.1(3) . . . . ?
O2B C21B C22B C23B 177.6(3) . . . . ?
C37B C21B C22B C23B 60.0(5) . . . . ?
C21B C22B C23B C24B -56.4(5) . . . . ?
C22B C23B C24B C36B 46.6(5) . . . . ?
C22B C23B C24B C38B -71.2(5) . . . . ?
C22B C23B C24B C25B 166.4(3) . . . . ?
C36B C24B C25B C33B -48.6(4) . . . . ?
C23B C24B C25B C33B -168.1(3) . . . . ?
C38B C24B C25B C33B 71.1(4) . . . . ?
C36B C24B C25B C26B -177.2(3) . . . . ?
C23B C24B C25B C26B 63.3(4) . . . . ?
C38B C24B C25B C26B -57.6(4) . . . . ?
C33B C25B C26B C27B 49.0(4) . . . . ?
C24B C25B C26B C27B 177.8(3) . . . . ?
C25B C26B C27B C28B -54.5(5) . . . . ?
C26B C27B C28B C39B -66.1(4) . . . . ?
C26B C27B C28B C32B 56.7(4) . . . . ?
C26B C27B C28B C29B 167.4(3) . . . . ?
C27B C28B C29B C41B 79.4(5) . . . . ?
C39B C28B C29B C41B -47.4(5) . . . . ?
C32B C28B C29B C41B -166.0(4) . . . . ?
C27B C28B C29B C30B -155.4(4) . . . . ?
C39B C28B C29B C30B 77.8(4) . . . . ?
C32B C28B C29B C30B -40.8(4) . . . . ?
C41B C29B C30B C31B 152.3(4) . . . . ?
C28B C29B C30B C31B 21.9(5) . . . . ?
C29B C30B C31B C32B 6.1(5) . . . . ?
C30B C31B C32B C33B -162.7(4) . . . . ?
C30B C31B C32B C28B -32.7(5) . . . . ?
C27B C28B C32B C31B 168.4(3) . . . . ?
C39B C28B C32B C31B -70.3(4) . . . . ?
C29B C28B C32B C31B 46.0(4) . . . . ?
C27B C28B C32B C33B -59.8(4) . . . . ?
C39B C28B C32B C33B 61.5(4) . . . . ?
C29B C28B C32B C33B 177.9(3) . . . . ?
C31B C32B C33B C25B -178.9(4) . . . . ?
C28B C32B C33B C25B 56.0(4) . . . . ?
C31B C32B C33B C34B -57.0(5) . . . . ?
C28B C32B C33B C34B 177.8(4) . . . . ?
C26B C25B C33B C32B -47.9(4) . . . . ?
C24B C25B C33B C32B -177.3(3) . . . . ?
C26B C25B C33B C34B -169.9(3) . . . . ?
C24B C25B C33B C34B 60.8(4) . . . . ?
C32B C33B C34B C35B -162.3(4) . . . . ?
C25B C33B C34B C35B -40.1(5) . . . . ?
C33B C34B C35B C36B 11.0(7) . . . . ?
C34B C35B C36B C37B -178.4(4) . . . . ?
C34B C35B C36B C24B 0.1(7) . . . . ?
C23B C24B C36B C35B 138.0(4) . . . . ?
C38B C24B C36B C35B -103.5(4) . . . . ?
C25B C24B C36B C35B 18.4(5) . . . . ?
C23B C24B C36B C37B -43.4(4) . . . . ?
C38B C24B C36B C37B 75.0(4) . . . . ?
C25B C24B C36B C37B -163.1(3) . . . . ?
O2B C21B C37B C36B -177.4(3) . . . . ?
C22B C21B C37B C36B -57.2(4) . . . . ?
C35B C36B C37B C21B -131.6(4) . . . . ?
C24B C36B C37B C21B 49.9(4) . . . . ?
C30B C29B C41B C44B -179.1(4) . . . . ?
C28B C29B C41B C44B -58.2(5) . . . . ?
C30B C29B C41B C42B 57.8(5) . . . . ?
C28B C29B C41B C42B 178.7(4) . . . . ?
C29B C41B C42B C43B -165.6(4) . . . . ?
C44B C41B C42B C43B 69.3(6) . . . . ?
C41B C42B C43B C45Y -164.2(6) . . . . ?
C41B C42B C43B C45X 167.5(7) . . . . ?
C42B C43B C45X C46X 177.1(9) . . . . ?
C43B C45X C46X C47X -52.1(15) . . . . ?
C43B C45X C46X C48X 175.3(9) . . . . ?
C42B C43B C45Y C46Y -177.5(7) . . . . ?
C43B C45Y C46Y C48Y 73.6(10) . . . . ?
C43B C45Y C46Y C47Y -166.0(8) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.043


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone, Hexane'
