# 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_chl018
_database_code_depnum_ccdc_archive 'CCDC 2170044'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H38 N6 O6 S2'
_chemical_formula_weight         834.94

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      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                   8.3086(3)
_cell_length_b                   14.1838(5)
_cell_length_c                   17.5511(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.8850(10)
_cell_angle_gamma                90
_cell_volume                     2067.23(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9775
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      68.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.271
_exptl_absorpt_coefficient_mu    1.641
_shelx_estimated_absorpt_T_min   0.606
_shelx_estimated_absorpt_T_max   0.665
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_T_max  0.7429
_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            52984
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.519
_diffrn_reflns_theta_max         68.384
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7503
_reflns_number_gt                7436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.990

_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)+(0.0402P)²+0.3149P] 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 3484 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.046(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7503
_refine_ls_number_parameters     546
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.052
_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 0.47689(6) 0.35161(3) 0.46311(3) 0.02866(12) Uani 1 1 d . . . . .
O1A O 0.59597(19) 0.42239(11) 0.45036(10) 0.0360(4) Uani 1 1 d . . . . .
O2A O 0.5138(2) 0.25438(11) 0.45093(9) 0.0367(4) Uani 1 1 d . . . . .
O3A O 0.5767(2) 0.18288(13) 0.63388(11) 0.0457(4) Uani 1 1 d . . . . .
N1A N 0.4407(2) 0.35766(13) 0.55459(10) 0.0285(4) Uani 1 1 d . . . . .
N2A N 0.4135(2) 0.44843(12) 0.58413(10) 0.0286(4) Uani 1 1 d . . . . .
N3A N 0.3538(3) 0.12364(14) 0.56926(13) 0.0409(5) Uani 1 1 d D . . . .
H3NA H 0.385(4) 0.0655(19) 0.563(2) 0.070(11) Uiso 1 1 d D . . . .
C1A C 0.4457(3) 0.19191(16) 0.60283(13) 0.0345(5) Uani 1 1 d . . . . .
C2A C 0.3479(3) 0.28484(15) 0.59639(12) 0.0306(4) Uani 1 1 d . . . . .
C3A C 0.3318(3) 0.33666(16) 0.67280(12) 0.0358(5) Uani 1 1 d . . . . .
H3AA H 0.224134 0.326500 0.693955 0.043 Uiso 1 1 calc R U . . .
H3AB H 0.415453 0.315930 0.710609 0.043 Uiso 1 1 calc R U . . .
C4A C 0.3553(3) 0.43824(15) 0.65059(12) 0.0299(4) Uani 1 1 d . . . . .
C5A C 0.3307(3) 0.51983(16) 0.70045(12) 0.0310(4) Uani 1 1 d . . . . .
C6A C 0.2708(3) 0.50852(19) 0.77286(14) 0.0407(5) Uani 1 1 d . . . . .
H6A H 0.242705 0.447491 0.790325 0.049 Uiso 1 1 calc R U . . .
C7A C 0.2520(3) 0.5864(2) 0.81975(15) 0.0480(6) Uani 1 1 d . . . . .
H7A H 0.210698 0.578027 0.869134 0.058 Uiso 1 1 calc R U . . .
C8A C 0.2921(3) 0.6753(2) 0.79584(15) 0.0466(6) Uani 1 1 d . . . . .
H8A H 0.278299 0.728162 0.828245 0.056 Uiso 1 1 calc R U . . .
C9A C 0.3529(4) 0.68701(19) 0.72385(15) 0.0461(6) Uani 1 1 d . . . . .
H9A H 0.381496 0.748198 0.706930 0.055 Uiso 1 1 calc R U . . .
C10A C 0.3723(3) 0.61020(17) 0.67647(13) 0.0378(5) Uani 1 1 d . . . . .
H10A H 0.414124 0.619002 0.627254 0.045 Uiso 1 1 calc R U . . .
C11A C 0.1934(3) 0.25366(17) 0.55651(12) 0.0345(5) Uani 1 1 d . . . . .
C12A C 0.2067(3) 0.15790(18) 0.53981(14) 0.0400(5) Uani 1 1 d . . . . .
C13A C 0.0855(4) 0.1097(2) 0.50088(17) 0.0553(7) Uani 1 1 d D . . . .
H13A H 0.095891 0.044699 0.488835 0.066 Uiso 1 1 calc R U . . .
C14A C -0.0523(4) 0.1600(3) 0.48006(18) 0.0672(10) Uani 1 1 d D . . . .
H14A H -0.137271 0.128965 0.452570 0.081 Uiso 1 1 calc R U . . .
C15A C -0.0688(3) 0.2538(3) 0.49825(17) 0.0615(9) Uani 1 1 d D . . . .
H15A H -0.165743 0.285860 0.484267 0.074 Uiso 1 1 calc R U . . .
C16A C 0.0544(3) 0.3023(2) 0.53685(14) 0.0455(6) Uani 1 1 d D . . . .
H16A H 0.043130 0.367054 0.549317 0.055 Uiso 1 1 calc R U . . .
C21A C 0.3026(3) 0.38030(16) 0.40918(12) 0.0316(4) Uani 1 1 d . . . . .
C22A C 0.2486(3) 0.47298(17) 0.40734(13) 0.0363(5) Uani 1 1 d . . . . .
H22A H 0.306311 0.521070 0.434221 0.044 Uiso 1 1 calc R U . . .
C23A C 0.1088(3) 0.4938(2) 0.36542(14) 0.0441(6) Uani 1 1 d . . . . .
H23A H 0.071277 0.557037 0.363234 0.053 Uiso 1 1 calc R U . . .
C24A C 0.0221(3) 0.4236(2) 0.32636(13) 0.0468(6) Uani 1 1 d . . . . .
C25A C 0.0795(3) 0.3317(2) 0.32892(14) 0.0464(6) Uani 1 1 d . . . . .
H25A H 0.022059 0.283523 0.302112 0.056 Uiso 1 1 calc R U . . .
C26A C 0.2193(3) 0.30943(19) 0.36996(13) 0.0394(5) Uani 1 1 d . . . . .
H26A H 0.257909 0.246395 0.371321 0.047 Uiso 1 1 calc R U . . .
C27A C -0.1323(4) 0.4468(3) 0.28241(18) 0.0665(9) Uani 1 1 d . . . . .
H27A H -0.139293 0.408898 0.235722 0.100 Uiso 1 1 calc R U . . .
H27B H -0.133218 0.513887 0.269086 0.100 Uiso 1 1 calc R U . . .
H27C H -0.224476 0.432635 0.313905 0.100 Uiso 1 1 calc R U . . .
S1B S 0.95712(7) 0.63962(4) 1.05948(3) 0.03433(13) Uani 1 1 d . . . . .
O1B O 1.0808(2) 0.57035(12) 1.07003(11) 0.0437(4) Uani 1 1 d . . . . .
O2B O 0.9877(2) 0.73557(12) 1.08060(11) 0.0472(4) Uani 1 1 d . . . . .
O3B O 1.0564(3) 0.81878(14) 0.89717(15) 0.0653(6) Uani 1 1 d . . . . .
N1B N 0.9201(2) 0.64354(13) 0.96690(11) 0.0327(4) Uani 1 1 d . . . . .
N2B N 0.9074(2) 0.55771(12) 0.92818(10) 0.0300(4) Uani 1 1 d . . . . .
N3B N 0.8474(3) 0.87779(15) 0.96534(16) 0.0518(6) Uani 1 1 d D . . . .
H3NB H 0.882(4) 0.9353(19) 0.970(2) 0.069(11) Uiso 1 1 d D . . . .
C1B C 0.9287(3) 0.81102(17) 0.92724(16) 0.0430(6) Uani 1 1 d . . . . .
C2B C 0.8252(3) 0.72012(16) 0.92779(14) 0.0349(5) Uani 1 1 d . . . . .
C3B C 0.8022(3) 0.67628(18) 0.84824(14) 0.0427(6) Uani 1 1 d . . . . .
H3BA H 0.689501 0.683091 0.828909 0.051 Uiso 1 1 calc R U . . .
H3BB H 0.874936 0.705745 0.811560 0.051 Uiso 1 1 calc R U . . .
C4B C 0.8447(3) 0.57396(16) 0.86136(13) 0.0315(4) Uani 1 1 d . . . . .
C5B C 0.8304(3) 0.50043(17) 0.80346(12) 0.0330(5) Uani 1 1 d . . . . .
C6B C 0.7781(3) 0.5229(2) 0.72928(14) 0.0452(6) Uani 1 1 d . . . . .
H6B H 0.749993 0.586114 0.716870 0.054 Uiso 1 1 calc R U . . .
C7B C 0.7669(3) 0.4537(3) 0.67358(15) 0.0545(7) Uani 1 1 d . . . . .
H7B H 0.732418 0.469761 0.623087 0.065 Uiso 1 1 calc R U . . .
C8B C 0.8059(3) 0.3613(2) 0.69141(15) 0.0515(7) Uani 1 1 d . . . . .
H8B H 0.796652 0.313735 0.653428 0.062 Uiso 1 1 calc R U . . .
C9B C 0.8585(3) 0.3384(2) 0.76491(15) 0.0461(6) Uani 1 1 d . . . . .
H9B H 0.885306 0.274904 0.777110 0.055 Uiso 1 1 calc R U . . .
C10B C 0.8723(3) 0.40711(17) 0.82047(13) 0.0369(5) Uani 1 1 d . . . . .
H10B H 0.910283 0.390946 0.870414 0.044 Uiso 1 1 calc R U . . .
C11B C 0.6762(3) 0.75197(19) 0.96682(13) 0.0393(5) Uani 1 1 d D . . . .
C12B C 0.6992(3) 0.84477(19) 0.98988(15) 0.0446(6) Uani 1 1 d D . . . .
C13X C 0.5626(10) 0.8820(6) 1.0285(5) 0.0437(7) Uani 0.455(10) 1 d D . P A 1
H13X H 0.565036 0.945219 1.046345 0.052 Uiso 0.455(10) 1 calc R U P A 1
C14X C 0.4269(8) 0.8265(9) 1.0403(4) 0.0437(7) Uani 0.455(10) 1 d D . P A 1
H14X H 0.339775 0.852681 1.066907 0.052 Uiso 0.455(10) 1 calc R U P A 1
C15X C 0.4153(8) 0.7342(7) 1.0141(5) 0.0437(7) Uani 0.455(10) 1 d D . P A 1
H15X H 0.320266 0.698851 1.022187 0.052 Uiso 0.455(10) 1 calc R U P A 1
C16X C 0.5415(10) 0.6936(6) 0.9765(5) 0.0437(7) Uani 0.455(10) 1 d D . P A 1
H16X H 0.537489 0.630522 0.958324 0.052 Uiso 0.455(10) 1 calc R U P A 1
C13Y C 0.6035(8) 0.9022(5) 1.0319(4) 0.0437(7) Uani 0.545(10) 1 d D . P A 2
H13Y H 0.633300 0.963907 1.048002 0.052 Uiso 0.545(10) 1 calc R U P A 2
C14Y C 0.4577(8) 0.8597(6) 1.0483(3) 0.0437(7) Uani 0.545(10) 1 d D . P A 2
H14Y H 0.382512 0.894226 1.076867 0.052 Uiso 0.545(10) 1 calc R U P A 2
C15Y C 0.4179(6) 0.7702(7) 1.0251(4) 0.0437(7) Uani 0.545(10) 1 d D . P A 2
H15Y H 0.315541 0.744710 1.036220 0.052 Uiso 0.545(10) 1 calc R U P A 2
C16Y C 0.5279(8) 0.7162(6) 0.9849(4) 0.0437(7) Uani 0.545(10) 1 d D . P A 2
H16Y H 0.499945 0.653868 0.969832 0.052 Uiso 0.545(10) 1 calc R U P A 2
C21B C 0.7847(3) 0.60041(17) 1.10438(12) 0.0355(5) Uani 1 1 d . . . . .
C22B C 0.7359(3) 0.50769(18) 1.09412(14) 0.0396(5) Uani 1 1 d . . . . .
H22B H 0.795308 0.465859 1.063484 0.048 Uiso 1 1 calc R U . . .
C23B C 0.5988(4) 0.4774(2) 1.12947(15) 0.0505(7) Uani 1 1 d . . . . .
H23B H 0.563920 0.414051 1.122962 0.061 Uiso 1 1 calc R U . . .
C24B C 0.5107(4) 0.5386(3) 1.17464(14) 0.0563(8) Uani 1 1 d . . . . .
C25B C 0.5640(4) 0.6306(3) 1.18373(15) 0.0587(8) Uani 1 1 d . . . . .
H25B H 0.505498 0.672539 1.214638 0.070 Uiso 1 1 calc R U . . .
C26B C 0.6996(4) 0.6625(2) 1.14909(14) 0.0498(6) Uani 1 1 d . . . . .
H26B H 0.734393 0.725820 1.155609 0.060 Uiso 1 1 calc R U . . .
C27B C 0.3615(5) 0.5049(4) 1.2130(2) 0.0833(13) Uani 1 1 d . . . . .
H27D H 0.357043 0.533123 1.263888 0.125 Uiso 1 1 calc R U . . .
H27E H 0.364656 0.436028 1.217703 0.125 Uiso 1 1 calc R U . . .
H27F H 0.265870 0.523500 1.182514 0.125 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 O2A 1.4302(16) . ?
S1A O1A 1.4323(17) . ?
S1A N1A 1.6455(17) . ?
S1A C21A 1.752(2) . ?
O3A C1A 1.208(3) . ?
N1A N2A 1.409(2) . ?
N1A C2A 1.495(3) . ?
N2A C4A 1.285(3) . ?
N3A C1A 1.356(3) . ?
N3A C12A 1.398(3) . ?
C1A C2A 1.551(3) . ?
C2A C11A 1.508(3) . ?
C2A C3A 1.539(3) . ?
C3A C4A 1.507(3) . ?
C4A C5A 1.469(3) . ?
C5A C6A 1.389(3) . ?
C5A C10A 1.396(3) . ?
C6A C7A 1.389(4) . ?
C7A C8A 1.374(4) . ?
C8A C9A 1.386(4) . ?
C9A C10A 1.383(3) . ?
C11A C16A 1.379(3) . ?
C11A C12A 1.395(4) . ?
C12A C13A 1.380(4) . ?
C13A C14A 1.388(5) . ?
C14A C15A 1.376(5) . ?
C15A C16A 1.391(4) . ?
C21A C22A 1.389(3) . ?
C21A C26A 1.390(3) . ?
C22A C23A 1.387(4) . ?
C23A C24A 1.396(4) . ?
C24A C25A 1.387(4) . ?
C24A C27A 1.511(4) . ?
C25A C26A 1.383(4) . ?
S1B O1B 1.4294(18) . ?
S1B O2B 1.4311(17) . ?
S1B N1B 1.6448(19) . ?
S1B C21B 1.749(3) . ?
O3B C1B 1.205(3) . ?
N1B N2B 1.397(2) . ?
N1B C2B 1.496(3) . ?
N2B C4B 1.288(3) . ?
N3B C1B 1.353(3) . ?
N3B C12B 1.398(4) . ?
C1B C2B 1.550(3) . ?
C2B C11B 1.504(3) . ?
C2B C3B 1.535(4) . ?
C3B C4B 1.510(3) . ?
C4B C5B 1.458(3) . ?
C5B C6B 1.396(3) . ?
C5B C10B 1.398(3) . ?
C6B C7B 1.386(4) . ?
C7B C8B 1.383(5) . ?
C8B C9B 1.387(4) . ?
C9B C10B 1.381(3) . ?
C11B C16Y 1.378(8) . ?
C11B C12B 1.389(4) . ?
C11B C16X 1.406(10) . ?
C12B C13Y 1.370(7) . ?
C12B C13X 1.441(8) . ?
C13X C14X 1.396(8) . ?
C14X C15X 1.389(9) . ?
C15X C16X 1.384(8) . ?
C13Y C14Y 1.392(7) . ?
C14Y C15Y 1.371(8) . ?
C15Y C16Y 1.400(7) . ?
C21B C22B 1.386(4) . ?
C21B C26B 1.388(4) . ?
C22B C23B 1.383(4) . ?
C23B C24B 1.399(5) . ?
C24B C25B 1.385(5) . ?
C24B C27B 1.508(5) . ?
C25B C26B 1.374(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A S1A O1A 120.01(10) . . ?
O2A S1A N1A 104.07(9) . . ?
O1A S1A N1A 105.39(10) . . ?
O2A S1A C21A 108.70(10) . . ?
O1A S1A C21A 108.41(10) . . ?
N1A S1A C21A 109.92(9) . . ?
N2A N1A C2A 111.04(16) . . ?
N2A N1A S1A 116.32(13) . . ?
C2A N1A S1A 123.81(15) . . ?
C4A N2A N1A 107.51(17) . . ?
C1A N3A C12A 112.7(2) . . ?
O3A C1A N3A 127.3(2) . . ?
O3A C1A C2A 125.8(2) . . ?
N3A C1A C2A 106.82(19) . . ?
N1A C2A C11A 114.81(17) . . ?
N1A C2A C3A 99.13(17) . . ?
C11A C2A C3A 116.57(19) . . ?
N1A C2A C1A 110.21(17) . . ?
C11A C2A C1A 102.74(18) . . ?
C3A C2A C1A 113.76(18) . . ?
C4A C3A C2A 102.44(17) . . ?
N2A C4A C5A 121.1(2) . . ?
N2A C4A C3A 113.46(18) . . ?
C5A C4A C3A 125.25(19) . . ?
C6A C5A C10A 118.8(2) . . ?
C6A C5A C4A 121.0(2) . . ?
C10A C5A C4A 120.2(2) . . ?
C5A C6A C7A 120.0(2) . . ?
C8A C7A C6A 121.1(2) . . ?
C7A C8A C9A 119.2(2) . . ?
C10A C9A C8A 120.5(3) . . ?
C9A C10A C5A 120.5(2) . . ?
C16A C11A C12A 120.4(2) . . ?
C16A C11A C2A 131.5(2) . . ?
C12A C11A C2A 108.1(2) . . ?
C13A C12A C11A 121.7(3) . . ?
C13A C12A N3A 128.7(3) . . ?
C11A C12A N3A 109.6(2) . . ?
C12A C13A C14A 117.2(3) . . ?
C15A C14A C13A 121.6(3) . . ?
C14A C15A C16A 120.9(3) . . ?
C11A C16A C15A 118.1(3) . . ?
C22A C21A C26A 121.2(2) . . ?
C22A C21A S1A 119.53(18) . . ?
C26A C21A S1A 119.28(18) . . ?
C23A C22A C21A 118.6(2) . . ?
C22A C23A C24A 121.2(2) . . ?
C25A C24A C23A 118.8(2) . . ?
C25A C24A C27A 120.4(3) . . ?
C23A C24A C27A 120.7(3) . . ?
C26A C25A C24A 120.9(3) . . ?
C25A C26A C21A 119.2(2) . . ?
O1B S1B O2B 119.95(11) . . ?
O1B S1B N1B 105.15(10) . . ?
O2B S1B N1B 104.45(10) . . ?
O1B S1B C21B 108.61(12) . . ?
O2B S1B C21B 109.09(12) . . ?
N1B S1B C21B 109.07(10) . . ?
N2B N1B C2B 112.29(17) . . ?
N2B N1B S1B 117.39(14) . . ?
C2B N1B S1B 123.81(15) . . ?
C4B N2B N1B 107.99(18) . . ?
C1B N3B C12B 112.2(2) . . ?
O3B C1B N3B 127.9(2) . . ?
O3B C1B C2B 125.1(2) . . ?
N3B C1B C2B 107.0(2) . . ?
N1B C2B C11B 116.03(18) . . ?
N1B C2B C3B 99.85(18) . . ?
C11B C2B C3B 117.2(2) . . ?
N1B C2B C1B 108.81(19) . . ?
C11B C2B C1B 102.61(19) . . ?
C3B C2B C1B 112.6(2) . . ?
C4B C3B C2B 103.25(19) . . ?
N2B C4B C5B 121.9(2) . . ?
N2B C4B C3B 113.4(2) . . ?
C5B C4B C3B 124.6(2) . . ?
C6B C5B C10B 118.9(2) . . ?
C6B C5B C4B 120.2(2) . . ?
C10B C5B C4B 120.9(2) . . ?
C7B C6B C5B 120.5(3) . . ?
C8B C7B C6B 120.1(3) . . ?
C7B C8B C9B 119.8(2) . . ?
C10B C9B C8B 120.5(3) . . ?
C9B C10B C5B 120.2(2) . . ?
C16Y C11B C12B 113.4(4) . . ?
C12B C11B C16X 128.7(4) . . ?
C16Y C11B C2B 138.5(4) . . ?
C12B C11B C2B 108.0(2) . . ?
C16X C11B C2B 123.2(4) . . ?
C13Y C12B C11B 130.0(4) . . ?
C13Y C12B N3B 119.9(4) . . ?
C11B C12B N3B 110.0(2) . . ?
C11B C12B C13X 112.4(4) . . ?
N3B C12B C13X 137.5(4) . . ?
C14X C13X C12B 121.0(6) . . ?
C15X C14X C13X 122.0(6) . . ?
C16X C15X C14X 120.3(6) . . ?
C15X C16X C11B 115.5(6) . . ?
C12B C13Y C14Y 112.2(5) . . ?
C15Y C14Y C13Y 122.9(5) . . ?
C14Y C15Y C16Y 120.0(5) . . ?
C11B C16Y C15Y 121.2(6) . . ?
C22B C21B C26B 121.5(3) . . ?
C22B C21B S1B 118.93(19) . . ?
C26B C21B S1B 119.6(2) . . ?
C23B C22B C21B 118.5(3) . . ?
C22B C23B C24B 121.0(3) . . ?
C25B C24B C23B 118.6(3) . . ?
C25B C24B C27B 120.8(3) . . ?
C23B C24B C27B 120.6(4) . . ?
C26B C25B C24B 121.5(3) . . ?
C25B C26B C21B 118.8(3) . . ?

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
O2A S1A N1A N2A 174.92(14) . . . . ?
O1A S1A N1A N2A 47.79(16) . . . . ?
C21A S1A N1A N2A -68.83(16) . . . . ?
O2A S1A N1A C2A -40.66(19) . . . . ?
O1A S1A N1A C2A -167.80(16) . . . . ?
C21A S1A N1A C2A 75.59(18) . . . . ?
C2A N1A N2A C4A 18.1(2) . . . . ?
S1A N1A N2A C4A 166.90(15) . . . . ?
C12A N3A C1A O3A 178.9(2) . . . . ?
C12A N3A C1A C2A 0.8(3) . . . . ?
N2A N1A C2A C11A 99.8(2) . . . . ?
S1A N1A C2A C11A -46.3(2) . . . . ?
N2A N1A C2A C3A -25.2(2) . . . . ?
S1A N1A C2A C3A -171.25(15) . . . . ?
N2A N1A C2A C1A -144.83(17) . . . . ?
S1A N1A C2A C1A 69.1(2) . . . . ?
O3A C1A C2A N1A 60.1(3) . . . . ?
N3A C1A C2A N1A -121.7(2) . . . . ?
O3A C1A C2A C11A -177.1(2) . . . . ?
N3A C1A C2A C11A 1.1(2) . . . . ?
O3A C1A C2A C3A -50.2(3) . . . . ?
N3A C1A C2A C3A 128.0(2) . . . . ?
N1A C2A C3A C4A 21.9(2) . . . . ?
C11A C2A C3A C4A -101.9(2) . . . . ?
C1A C2A C3A C4A 138.80(19) . . . . ?
N1A N2A C4A C5A 172.99(18) . . . . ?
N1A N2A C4A C3A -1.8(2) . . . . ?
C2A C3A C4A N2A -14.0(2) . . . . ?
C2A C3A C4A C5A 171.5(2) . . . . ?
N2A C4A C5A C6A -178.7(2) . . . . ?
C3A C4A C5A C6A -4.6(3) . . . . ?
N2A C4A C5A C10A -0.8(3) . . . . ?
C3A C4A C5A C10A 173.3(2) . . . . ?
C10A C5A C6A C7A 0.5(4) . . . . ?
C4A C5A C6A C7A 178.5(2) . . . . ?
C5A C6A C7A C8A -0.1(4) . . . . ?
C6A C7A C8A C9A -0.3(4) . . . . ?
C7A C8A C9A C10A 0.3(4) . . . . ?
C8A C9A C10A C5A 0.0(4) . . . . ?
C6A C5A C10A C9A -0.5(4) . . . . ?
C4A C5A C10A C9A -178.5(2) . . . . ?
N1A C2A C11A C16A -63.4(3) . . . . ?
C3A C2A C11A C16A 51.9(3) . . . . ?
C1A C2A C11A C16A 177.0(2) . . . . ?
N1A C2A C11A C12A 117.1(2) . . . . ?
C3A C2A C11A C12A -127.6(2) . . . . ?
C1A C2A C11A C12A -2.5(2) . . . . ?
C16A C11A C12A C13A 2.5(4) . . . . ?
C2A C11A C12A C13A -177.9(2) . . . . ?
C16A C11A C12A N3A -176.5(2) . . . . ?
C2A C11A C12A N3A 3.1(3) . . . . ?
C1A N3A C12A C13A 178.6(3) . . . . ?
C1A N3A C12A C11A -2.5(3) . . . . ?
C11A C12A C13A C14A -1.1(4) . . . . ?
N3A C12A C13A C14A 177.7(3) . . . . ?
C12A C13A C14A C15A -0.9(4) . . . . ?
C13A C14A C15A C16A 1.5(5) . . . . ?
C12A C11A C16A C15A -1.8(3) . . . . ?
C2A C11A C16A C15A 178.7(2) . . . . ?
C14A C15A C16A C11A -0.2(4) . . . . ?
O2A S1A C21A C22A -175.51(17) . . . . ?
O1A S1A C21A C22A -43.5(2) . . . . ?
N1A S1A C21A C22A 71.19(19) . . . . ?
O2A S1A C21A C26A 5.5(2) . . . . ?
O1A S1A C21A C26A 137.52(18) . . . . ?
N1A S1A C21A C26A -107.77(18) . . . . ?
C26A C21A C22A C23A 0.1(3) . . . . ?
S1A C21A C22A C23A -178.83(17) . . . . ?
C21A C22A C23A C24A 0.7(3) . . . . ?
C22A C23A C24A C25A -1.1(4) . . . . ?
C22A C23A C24A C27A 178.5(2) . . . . ?
C23A C24A C25A C26A 0.7(4) . . . . ?
C27A C24A C25A C26A -179.0(2) . . . . ?
C24A C25A C26A C21A 0.1(4) . . . . ?
C22A C21A C26A C25A -0.5(3) . . . . ?
S1A C21A C26A C25A 178.42(18) . . . . ?
O1B S1B N1B N2B 44.26(18) . . . . ?
O2B S1B N1B N2B 171.41(16) . . . . ?
C21B S1B N1B N2B -72.07(18) . . . . ?
O1B S1B N1B C2B -166.30(18) . . . . ?
O2B S1B N1B C2B -39.1(2) . . . . ?
C21B S1B N1B C2B 77.4(2) . . . . ?
C2B N1B N2B C4B 13.4(2) . . . . ?
S1B N1B N2B C4B 166.22(16) . . . . ?
C12B N3B C1B O3B 177.4(3) . . . . ?
C12B N3B C1B C2B -1.8(3) . . . . ?
N2B N1B C2B C11B 108.7(2) . . . . ?
S1B N1B C2B C11B -42.1(3) . . . . ?
N2B N1B C2B C3B -18.2(2) . . . . ?
S1B N1B C2B C3B -168.99(16) . . . . ?
N2B N1B C2B C1B -136.26(19) . . . . ?
S1B N1B C2B C1B 72.9(2) . . . . ?
O3B C1B C2B N1B 60.9(4) . . . . ?
N3B C1B C2B N1B -119.9(2) . . . . ?
O3B C1B C2B C11B -175.7(3) . . . . ?
N3B C1B C2B C11B 3.5(3) . . . . ?
O3B C1B C2B C3B -48.8(4) . . . . ?
N3B C1B C2B C3B 130.4(2) . . . . ?
N1B C2B C3B C4B 15.4(2) . . . . ?
C11B C2B C3B C4B -110.7(2) . . . . ?
C1B C2B C3B C4B 130.6(2) . . . . ?
N1B N2B C4B C5B 173.49(19) . . . . ?
N1B N2B C4B C3B -1.8(3) . . . . ?
C2B C3B C4B N2B -9.6(3) . . . . ?
C2B C3B C4B C5B 175.3(2) . . . . ?
N2B C4B C5B C6B -173.0(2) . . . . ?
C3B C4B C5B C6B 1.7(4) . . . . ?
N2B C4B C5B C10B 5.3(3) . . . . ?
C3B C4B C5B C10B -179.9(2) . . . . ?
C10B C5B C6B C7B 0.4(4) . . . . ?
C4B C5B C6B C7B 178.8(2) . . . . ?
C5B C6B C7B C8B 0.7(4) . . . . ?
C6B C7B C8B C9B -1.0(4) . . . . ?
C7B C8B C9B C10B 0.0(4) . . . . ?
C8B C9B C10B C5B 1.2(4) . . . . ?
C6B C5B C10B C9B -1.4(4) . . . . ?
C4B C5B C10B C9B -179.8(2) . . . . ?
N1B C2B C11B C16Y -66.2(6) . . . . ?
C3B C2B C11B C16Y 51.5(6) . . . . ?
C1B C2B C11B C16Y 175.3(5) . . . . ?
N1B C2B C11B C12B 114.4(2) . . . . ?
C3B C2B C11B C12B -127.9(2) . . . . ?
C1B C2B C11B C12B -4.1(3) . . . . ?
N1B C2B C11B C16X -65.4(5) . . . . ?
C3B C2B C11B C16X 52.3(5) . . . . ?
C1B C2B C11B C16X 176.2(5) . . . . ?
C16Y C11B C12B C13Y 5.4(6) . . . . ?
C2B C11B C12B C13Y -175.1(4) . . . . ?
C16Y C11B C12B N3B -176.2(4) . . . . ?
C16X C11B C12B N3B -176.9(5) . . . . ?
C2B C11B C12B N3B 3.3(3) . . . . ?
C16X C11B C12B C13X 0.1(6) . . . . ?
C2B C11B C12B C13X -179.7(4) . . . . ?
C1B N3B C12B C13Y 177.6(4) . . . . ?
C1B N3B C12B C11B -0.9(3) . . . . ?
C1B N3B C12B C13X -176.9(5) . . . . ?
C11B C12B C13X C14X 0.6(8) . . . . ?
N3B C12B C13X C14X 176.5(5) . . . . ?
C12B C13X C14X C15X -1.3(10) . . . . ?
C13X C14X C15X C16X 1.3(10) . . . . ?
C14X C15X C16X C11B -0.5(10) . . . . ?
C12B C11B C16X C15X -0.1(9) . . . . ?
C2B C11B C16X C15X 179.6(5) . . . . ?
C11B C12B C13Y C14Y -4.6(7) . . . . ?
N3B C12B C13Y C14Y 177.1(4) . . . . ?
C12B C13Y C14Y C15Y 0.6(8) . . . . ?
C13Y C14Y C15Y C16Y 2.0(9) . . . . ?
C12B C11B C16Y C15Y -2.1(7) . . . . ?
C2B C11B C16Y C15Y 178.6(4) . . . . ?
C14Y C15Y C16Y C11B -1.1(9) . . . . ?
O1B S1B C21B C22B -45.3(2) . . . . ?
O2B S1B C21B C22B -177.64(18) . . . . ?
N1B S1B C21B C22B 68.8(2) . . . . ?
O1B S1B C21B C26B 135.0(2) . . . . ?
O2B S1B C21B C26B 2.6(2) . . . . ?
N1B S1B C21B C26B -110.9(2) . . . . ?
C26B C21B C22B C23B 0.2(3) . . . . ?
S1B C21B C22B C23B -179.61(18) . . . . ?
C21B C22B C23B C24B 0.0(4) . . . . ?
C22B C23B C24B C25B -0.3(4) . . . . ?
C22B C23B C24B C27B -179.9(3) . . . . ?
C23B C24B C25B C26B 0.5(4) . . . . ?
C27B C24B C25B C26B -179.9(3) . . . . ?
C24B C25B C26B C21B -0.3(4) . . . . ?
C22B C21B C26B C25B 0.0(4) . . . . ?
S1B C21B C26B C25B 179.8(2) . . . . ?

_refine_diff_density_max         0.149
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.040



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: Ether'
####################################################################### 
# 
# 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_lgl027
_database_code_depnum_ccdc_archive 'CCDC 2181783'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-06-25 deposited with the CCDC.	2023-04-10 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT420_lgl027              
;
PROBLEM: D-H Bond Without Acceptor  O11S     --H1OB     .     Please Check 
RESPONSE: The direction from O11S to H1OB points to the terminal phenzyl
 group of (S)-alpha-methylbenzylamine, which exhibits the negative charge
 intensity.
;
# 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         
'C45 H54 F6 N4 O12 Pr S2, C F3 O3 S, 3(C H2 Cl2), H2 O '
_chemical_formula_sum            'C49 H62 Cl6 F9 N4 O16 Pr S3'
_chemical_formula_weight         1583.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 '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                   12.3349(9)
_cell_length_b                   21.2246(14)
_cell_length_c                   12.9920(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.692(2)
_cell_angle_gamma                90
_cell_volume                     3378.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9135
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.920
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.174
_exptl_absorpt_coefficient_mu    1.138
_shelx_estimated_absorpt_T_min   0.421
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7079
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            48582
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15417
_reflns_number_gt                14334
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.991

_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)+(0.0312P)²+1.3833P] 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 6428 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.006(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15417
_refine_ls_number_parameters     933
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0714
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.054
_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
Pr Pr 0.57398(2) 0.55184(2) 0.46372(2) 0.01959(6) Uani 1 1 d . . . . .
O1 O 0.6334(3) 0.46435(17) 0.5659(3) 0.0222(8) Uani 1 1 d . . . . .
O2 O 0.4772(2) 0.5524(2) 0.61717(19) 0.0282(6) Uani 1 1 d . . . . .
O3 O 0.4309(3) 0.48078(16) 0.4132(3) 0.0221(8) Uani 1 1 d . . . . .
O4 O 0.6212(3) 0.48855(18) 0.3124(3) 0.0265(9) Uani 1 1 d . . . . .
N1 N 0.5881(3) 0.43184(16) 0.6435(3) 0.0198(7) Uani 1 1 d . . . . .
N2 N 0.4026(4) 0.52687(19) 0.7613(3) 0.0282(9) Uani 1 1 d D . . . .
H2N H 0.410(6) 0.503(3) 0.818(4) 0.07(2) Uiso 1 1 d D . . . .
N3 N 0.4286(3) 0.42346(16) 0.3603(3) 0.0199(7) Uani 1 1 d . . . . .
N4 N 0.6186(3) 0.42861(18) 0.1708(3) 0.0250(8) Uani 1 1 d D . . . .
H4N H 0.579(3) 0.4019(19) 0.133(3) 0.020(12) Uiso 1 1 d D . . . .
C1 C 0.4804(4) 0.4018(2) 0.6046(3) 0.0226(9) Uani 1 1 d . . . . .
H1A H 0.428639 0.435519 0.579080 0.027 Uiso 1 1 calc R U . . .
H1B H 0.451016 0.381113 0.663762 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4846(4) 0.3536(2) 0.5189(3) 0.0242(9) Uani 1 1 d . . . . .
H2A H 0.413284 0.331753 0.509036 0.029 Uiso 1 1 calc R U . . .
H2B H 0.540305 0.321743 0.543548 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5097(4) 0.3767(2) 0.4133(3) 0.0227(9) Uani 1 1 d . . . . .
H3A H 0.582910 0.396462 0.421570 0.027 Uiso 1 1 calc R U . . .
H3B H 0.513088 0.339703 0.367259 0.027 Uiso 1 1 calc R U . . .
C11 C 0.6685(4) 0.3827(2) 0.6867(3) 0.0242(9) Uani 1 1 d . . . . .
H11A H 0.687312 0.355603 0.629312 0.029 Uiso 1 1 calc R U . . .
H11B H 0.633593 0.355678 0.735534 0.029 Uiso 1 1 calc R U . . .
C12 C 0.7727(4) 0.4101(2) 0.7425(4) 0.0269(10) Uani 1 1 d . . . . .
C13 C 0.8633(5) 0.3726(3) 0.7561(4) 0.0413(13) Uani 1 1 d . . . . .
H13A H 0.860821 0.331194 0.728009 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9583(5) 0.3948(3) 0.8104(5) 0.0518(16) Uani 1 1 d . . . . .
H14A H 1.021016 0.368490 0.820782 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9622(5) 0.4552(3) 0.8496(5) 0.0509(16) Uani 1 1 d . . . . .
H15A H 1.027807 0.470715 0.886419 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8717(5) 0.4929(3) 0.8356(4) 0.0392(12) Uani 1 1 d . . . . .
H16A H 0.875042 0.534639 0.862341 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7740(4) 0.4705(2) 0.7822(3) 0.0272(10) Uani 1 1 d . . . . .
C18 C 0.6761(4) 0.5126(2) 0.7648(4) 0.0283(10) Uani 1 1 d . . . . .
H18A H 0.687387 0.543724 0.710335 0.034 Uiso 1 1 calc R U . . .
H18B H 0.668524 0.536089 0.829474 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5715(4) 0.4765(2) 0.7328(3) 0.0225(9) Uani 1 1 d . . . . .
H19A H 0.552366 0.451264 0.793054 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4779(4) 0.5219(2) 0.6984(3) 0.0237(9) Uani 1 1 d . . . . .
C21 C 0.3132(4) 0.5727(2) 0.7473(4) 0.0326(11) Uani 1 1 d . . . . .
H21A H 0.313792 0.592655 0.677662 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2044(5) 0.5393(3) 0.7488(6) 0.0532(17) Uani 1 1 d . . . . .
H22A H 0.145225 0.570309 0.740954 0.080 Uiso 1 1 calc R U . . .
H22B H 0.203808 0.517001 0.814792 0.080 Uiso 1 1 calc R U . . .
H22C H 0.194161 0.508967 0.691586 0.080 Uiso 1 1 calc R U . . .
C23 C 0.3331(4) 0.6239(2) 0.8285(4) 0.0319(11) Uani 1 1 d D . . . .
C24 C 0.3318(7) 0.6105(3) 0.9324(5) 0.059(2) Uani 1 1 d D . . . .
H24A H 0.315959 0.569078 0.953751 0.071 Uiso 1 1 calc R U . . .
C25 C 0.3538(8) 0.6585(4) 1.0061(6) 0.080(3) Uani 1 1 d D . . . .
H25A H 0.352384 0.649814 1.077671 0.096 Uiso 1 1 calc R U . . .
C26 C 0.3776(7) 0.7185(4) 0.9739(7) 0.074(2) Uani 1 1 d D . . . .
H26A H 0.392501 0.751238 1.023344 0.089 Uiso 1 1 calc R U . . .
C27 C 0.3797(9) 0.7303(3) 0.8730(7) 0.091(3) Uani 1 1 d D . . . .
H27A H 0.396955 0.771484 0.851248 0.109 Uiso 1 1 calc R U . . .
C28 C 0.3572(6) 0.6836(3) 0.8005(5) 0.0587(18) Uani 1 1 d D . . . .
H28A H 0.358458 0.693216 0.729198 0.070 Uiso 1 1 calc R U . . .
C31 C 0.3160(4) 0.3964(2) 0.3564(4) 0.0246(10) Uani 1 1 d . . . . .
H31A H 0.291777 0.399322 0.426217 0.030 Uiso 1 1 calc R U . . .
H31B H 0.318778 0.351159 0.338096 0.030 Uiso 1 1 calc R U . . .
C32 C 0.2329(4) 0.4288(2) 0.2796(4) 0.0277(10) Uani 1 1 d . . . . .
C33 C 0.1241(5) 0.4134(3) 0.2834(5) 0.0465(15) Uani 1 1 d . . . . .
H33A H 0.104676 0.384544 0.333987 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0439(5) 0.4401(4) 0.2136(5) 0.0568(18) Uani 1 1 d . . . . .
H34A H -0.030582 0.429783 0.216904 0.068 Uiso 1 1 calc R U . . .
C35 C 0.0717(5) 0.4814(3) 0.1395(5) 0.0527(16) Uani 1 1 d . . . . .
H35A H 0.016598 0.499386 0.091159 0.063 Uiso 1 1 calc R U . . .
C36 C 0.1800(5) 0.4968(3) 0.1358(4) 0.0392(13) Uani 1 1 d . . . . .
H36A H 0.198646 0.525874 0.085144 0.047 Uiso 1 1 calc R U . . .
C37 C 0.2621(4) 0.4704(3) 0.2045(4) 0.0286(11) Uani 1 1 d . . . . .
C38 C 0.3803(4) 0.4853(2) 0.1998(3) 0.0266(10) Uani 1 1 d . . . . .
H38A H 0.398410 0.525854 0.235307 0.032 Uiso 1 1 calc R U . . .
H38B H 0.393658 0.489906 0.126466 0.032 Uiso 1 1 calc R U . . .
C39 C 0.4536(4) 0.4339(2) 0.2505(3) 0.0220(9) Uani 1 1 d . . . . .
H39A H 0.438925 0.393954 0.210538 0.026 Uiso 1 1 calc R U . . .
C40 C 0.5728(4) 0.4521(2) 0.2484(3) 0.0219(9) Uani 1 1 d . . . . .
C41 C 0.7263(4) 0.4494(2) 0.1455(4) 0.0299(10) Uani 1 1 d D . . . .
H41A H 0.780505 0.442910 0.208066 0.036 Uiso 0.36(5) 1 calc R U P A 1
H41B H 0.780583 0.443109 0.208069 0.036 Uiso 0.64(5) 1 calc R U P A 2
C42 C 0.7589(5) 0.4078(3) 0.0588(4) 0.0406(13) Uani 1 1 d . . . . .
H42A H 0.831000 0.420647 0.041554 0.061 Uiso 1 1 calc R U . . .
H42B H 0.705174 0.412296 -0.002523 0.061 Uiso 1 1 calc R U . . .
H42C H 0.761681 0.363777 0.081517 0.061 Uiso 1 1 calc R U . . .
C43X C 0.736(4) 0.5160(10) 0.110(4) 0.031(8) Uani 0.36(5) 1 d D . P A 1
C44X C 0.819(3) 0.5489(14) 0.167(4) 0.042(6) Uani 0.36(5) 1 d D . P A 1
H44A H 0.866984 0.528876 0.219675 0.051 Uiso 0.36(5) 1 calc R U P A 1
C45X C 0.830(3) 0.6133(12) 0.144(3) 0.052(7) Uani 0.36(5) 1 d D . P A 1
H45A H 0.889894 0.636472 0.177880 0.062 Uiso 0.36(5) 1 calc R U P A 1
C46X C 0.755(3) 0.6434(10) 0.073(3) 0.049(7) Uani 0.36(5) 1 d D . P A 1
H46A H 0.767954 0.685332 0.051863 0.059 Uiso 0.36(5) 1 calc R U P A 1
C47X C 0.663(3) 0.6128(14) 0.034(3) 0.049(7) Uani 0.36(5) 1 d D . P A 1
H47A H 0.605560 0.634657 -0.006164 0.058 Uiso 0.36(5) 1 calc R U P A 1
C48X C 0.654(3) 0.5496(15) 0.054(4) 0.042(7) Uani 0.36(5) 1 d D . P A 1
H48A H 0.588954 0.528224 0.028182 0.051 Uiso 0.36(5) 1 calc R U P A 1
C43Y C 0.7193(18) 0.5196(6) 0.122(2) 0.030(4) Uani 0.64(5) 1 d D . P A 2
C44Y C 0.803(2) 0.5623(11) 0.1518(19) 0.051(4) Uani 0.64(5) 1 d D . P A 2
H44B H 0.865820 0.548715 0.194763 0.061 Uiso 0.64(5) 1 calc R U P A 2
C45Y C 0.794(2) 0.6261(11) 0.1188(16) 0.065(5) Uani 0.64(5) 1 d D . P A 2
H45B H 0.848830 0.655496 0.142694 0.078 Uiso 0.64(5) 1 calc R U P A 2
C46Y C 0.706(3) 0.6449(8) 0.0534(14) 0.061(5) Uani 0.64(5) 1 d D . P A 2
H46B H 0.700627 0.687631 0.031599 0.074 Uiso 0.64(5) 1 calc R U P A 2
C47Y C 0.627(2) 0.6033(8) 0.0186(15) 0.052(4) Uani 0.64(5) 1 d D . P A 2
H47B H 0.566423 0.617078 -0.028295 0.062 Uiso 0.64(5) 1 calc R U P A 2
C48Y C 0.6324(18) 0.5412(8) 0.0509(18) 0.037(4) Uani 0.64(5) 1 d D . P A 2
H48B H 0.576598 0.512561 0.024743 0.044 Uiso 0.64(5) 1 calc R U P A 2
Cl1S Cl 0.91716(18) 0.75361(9) 0.31815(18) 0.0751(6) Uani 1 1 d D . . . .
Cl2S Cl 0.8344(2) 0.86809(10) 0.40392(19) 0.0882(7) Uani 1 1 d D . . . .
Cl3S Cl 0.0077(3) 0.75311(18) 0.6257(3) 0.1391(12) Uani 1 1 d D . . . .
Cl4S Cl 0.1974(4) 0.83257(16) 0.6437(4) 0.1459(16) Uani 1 1 d D . . . .
Cl5X Cl 1.006(3) 0.2695(12) 0.076(2) 0.116(12) Uani 0.106(7) 1 d D . P B 1
Cl6X Cl 0.938(3) 0.1615(16) -0.028(3) 0.1453(19) Uani 0.106(7) 1 d D . P B 1
Cl5Y Cl 0.9597(8) 0.2638(4) -0.0069(10) 0.303(6) Uani 0.894(7) 1 d D . P B 2
Cl6Y Cl 0.9708(3) 0.1338(2) 0.0414(4) 0.1453(19) Uani 0.894(7) 1 d D . P B 2
S1S S 0.33281(11) 0.66937(6) 0.42764(9) 0.0311(3) Uani 1 1 d . . . . .
S2S S 0.64613(14) 0.70467(6) 0.61447(10) 0.0398(3) Uani 1 1 d D . . . .
S3S S 0.42695(11) 0.37568(5) -0.05838(9) 0.0266(3) Uani 1 1 d . . . . .
F1S F 0.2518(4) 0.6314(2) 0.2436(3) 0.0700(13) Uani 1 1 d . . . . .
F2S F 0.1984(4) 0.57793(19) 0.3677(4) 0.0754(13) Uani 1 1 d . . . . .
F3S F 0.1345(3) 0.6706(2) 0.3352(4) 0.0810(15) Uani 1 1 d . . . . .
F4SX F 0.8115(12) 0.6631(5) 0.7341(10) 0.079(4) Uani 0.47(2) 1 d D . P C 1
F5SX F 0.7450(17) 0.7511(4) 0.7884(7) 0.079(4) Uani 0.47(2) 1 d D . P C 1
F6SX F 0.6573(15) 0.6641(5) 0.8067(8) 0.079(4) Uani 0.47(2) 1 d D . P C 1
F7SX F 0.2641(17) 0.2954(4) -0.0897(17) 0.073(4) Uani 0.65(6) 1 d D . P D 1
F8SX F 0.248(3) 0.3666(15) 0.0256(18) 0.110(8) Uani 0.65(6) 1 d D . P D 1
F9SX F 0.2244(18) 0.3894(9) -0.140(2) 0.114(7) Uani 0.65(6) 1 d D . P D 1
F4SY F 0.7814(9) 0.6673(5) 0.7737(9) 0.068(3) Uani 0.53(2) 1 d D . P C 2
F5SY F 0.6767(13) 0.7498(4) 0.8001(6) 0.068(3) Uani 0.53(2) 1 d D . P C 2
F6SY F 0.6068(11) 0.6560(4) 0.7881(7) 0.068(3) Uani 0.53(2) 1 d D . P C 2
F7SY F 0.276(4) 0.2951(8) -0.061(4) 0.116(15) Uani 0.35(6) 1 d D . P D 2
F8SY F 0.233(4) 0.385(2) 0.003(3) 0.107(14) Uani 0.35(6) 1 d D . P D 2
F9SY F 0.244(3) 0.3758(19) -0.1610(18) 0.116(12) Uani 0.35(6) 1 d D . P D 2
O1S O 0.4234(4) 0.62645(19) 0.4174(3) 0.0329(10) Uani 1 1 d . . . . .
O2S O 0.3476(4) 0.73041(18) 0.3838(3) 0.0460(10) Uani 1 1 d . . . . .
O3S O 0.2909(4) 0.6686(2) 0.5250(3) 0.0524(11) Uani 1 1 d . . . . .
O4S O 0.6465(4) 0.64113(18) 0.5745(3) 0.0344(10) Uani 1 1 d . . . . .
O5S O 0.7224(4) 0.74593(19) 0.5749(4) 0.0548(11) Uani 1 1 d . . . . .
O6S O 0.5385(5) 0.7306(2) 0.6204(4) 0.0683(14) Uani 1 1 d . . . . .
O7S O 0.4633(4) 0.34675(19) -0.1490(3) 0.0488(11) Uani 1 1 d . . . . .
O8S O 0.4717(4) 0.34919(18) 0.0386(3) 0.0433(10) Uani 1 1 d . . . . .
O9S O 0.4279(4) 0.44369(16) -0.0596(3) 0.0404(9) Uani 1 1 d . . . . .
O10S O 0.7827(2) 0.5496(2) 0.4740(2) 0.0355(7) Uani 1 1 d . . . . .
O11S O 0.6220(4) 0.6212(2) 0.3193(4) 0.0422(12) Uani 1 1 d D . . . .
H1OA H 0.586(5) 0.652(2) 0.295(4) 0.037(18) Uiso 1 1 d D . . . .
H1OB H 0.667(4) 0.611(3) 0.281(4) 0.035(17) Uiso 1 1 d D . . . .
O12S O 0.5401(5) 0.7377(2) 0.2813(4) 0.0670(15) Uani 1 1 d D . . . .
H2OA H 0.481(3) 0.739(3) 0.308(5) 0.044(19) Uiso 1 1 d D . . . .
H2OB H 0.542(7) 0.764(3) 0.232(4) 0.08(3) Uiso 1 1 d D . . . .
C1S C 0.2237(5) 0.6352(3) 0.3386(5) 0.0503(15) Uani 1 1 d . . . . .
C2SX C 0.7184(19) 0.6963(8) 0.7424(13) 0.081(5) Uani 0.47(2) 1 d D . P C 1
C2SY C 0.6829(16) 0.6950(7) 0.7516(11) 0.081(5) Uani 0.53(2) 1 d D . P C 2
C3S C 0.2818(6) 0.3566(3) -0.0673(6) 0.062(2) Uani 1 1 d D . . . .
C4S C 0.8575(6) 0.6020(4) 0.4751(8) 0.060(2) Uani 1 1 d D . . . .
H4SA H 0.836140 0.630298 0.415553 0.072 Uiso 0.296(16) 1 calc R U P E 1
H4SB H 0.857160 0.626569 0.539874 0.072 Uiso 0.296(16) 1 calc R U P E 1
H4SC H 0.826795 0.639777 0.505884 0.072 Uiso 0.704(16) 1 calc R U P E 2
H4SD H 0.872881 0.612366 0.403927 0.072 Uiso 0.704(16) 1 calc R U P E 2
C5SX C 0.9639(16) 0.5760(12) 0.468(3) 0.067(3) Uani 0.296(16) 1 d D . P E 1
H5SA H 1.017618 0.596999 0.519847 0.080 Uiso 0.296(16) 1 calc R U P E 1
H5SB H 0.985390 0.584305 0.398623 0.080 Uiso 0.296(16) 1 calc R U P E 1
C6SX C 0.9659(19) 0.5080(15) 0.488(4) 0.068(5) Uani 0.296(16) 1 d D . P E 1
H6SA H 1.004173 0.485218 0.436184 0.081 Uiso 0.296(16) 1 calc R U P E 1
H6SB H 1.001043 0.498075 0.558310 0.081 Uiso 0.296(16) 1 calc R U P E 1
C5SY C 0.9569(10) 0.5811(6) 0.5385(12) 0.067(3) Uani 0.704(16) 1 d D . P E 2
H5SC H 0.954562 0.592620 0.612000 0.080 Uiso 0.704(16) 1 calc R U P E 2
H5SD H 1.022105 0.600626 0.514061 0.080 Uiso 0.704(16) 1 calc R U P E 2
C6SY C 0.9600(11) 0.5116(7) 0.5265(15) 0.068(5) Uani 0.704(16) 1 d D . P E 2
H6SC H 0.976093 0.490962 0.594895 0.081 Uiso 0.704(16) 1 calc R U P E 2
H6SD H 1.016785 0.499333 0.482449 0.081 Uiso 0.704(16) 1 calc R U P E 2
C7S C 0.8493(6) 0.4929(3) 0.4764(6) 0.0467(17) Uani 1 1 d D . . . .
H7SA H 0.830241 0.468887 0.411554 0.056 Uiso 0.296(16) 1 calc R U P E 1
H7SB H 0.833220 0.466032 0.535034 0.056 Uiso 0.296(16) 1 calc R U P E 1
H7SC H 0.853479 0.477131 0.405320 0.056 Uiso 0.704(16) 1 calc R U P E 2
H7SD H 0.817976 0.459466 0.517080 0.056 Uiso 0.704(16) 1 calc R U P E 2
C8S C 0.8073(8) 0.7895(5) 0.3695(9) 0.086(3) Uani 1 1 d . . . F 2
H8SA H 0.741903 0.787659 0.317539 0.103 Uiso 1 1 calc R U . F 2
H8SB H 0.790903 0.765762 0.431420 0.103 Uiso 1 1 calc R U . F 2
C9SX C 0.1462(19) 0.7591(13) 0.648(5) 0.114(6) Uani 0.21(2) 1 d D . P G 1
H9SA H 0.170503 0.740837 0.716494 0.137 Uiso 0.21(2) 1 calc R U P G 1
H9SB H 0.177989 0.733173 0.595336 0.137 Uiso 0.21(2) 1 calc R U P G 1
C9SY C 0.1198(11) 0.7773(8) 0.5726(14) 0.114(6) Uani 0.79(2) 1 d D . P G 2
H9SC H 0.096178 0.794962 0.503071 0.137 Uiso 0.79(2) 1 calc R U P G 2
H9SD H 0.166066 0.740093 0.563130 0.137 Uiso 0.79(2) 1 calc R U P G 2
C10S C 0.9380(14) 0.2050(6) 0.0792(14) 0.175(7) Uani 1 1 d D . . . .
H1SA H 0.861724 0.215387 0.089233 0.210 Uiso 0.106(7) 1 calc R U P B 1
H1SB H 0.969323 0.179816 0.139578 0.210 Uiso 0.106(7) 1 calc R U P B 1
H1SC H 0.981224 0.214409 0.146544 0.210 Uiso 0.894(7) 1 calc R U P B 2
H1SD H 0.859993 0.205145 0.090305 0.210 Uiso 0.894(7) 1 calc R U P B 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
Pr O1 2.350(4) . ?
Pr O3 2.355(4) . ?
Pr O2 2.440(3) . ?
Pr O1S 2.461(4) . ?
Pr O4S 2.483(4) . ?
Pr O4 2.505(4) . ?
Pr O11S 2.509(4) . ?
Pr O10S 2.563(3) . ?
O1 N1 1.391(5) . ?
O2 C20 1.237(5) . ?
O3 N3 1.396(5) . ?
O4 C40 1.238(6) . ?
N1 C11 1.503(5) . ?
N1 C1 1.506(6) . ?
N1 C19 1.530(5) . ?
N2 C20 1.311(6) . ?
N2 C21 1.466(6) . ?
N3 C31 1.498(6) . ?
N3 C39 1.510(5) . ?
N3 C3 1.517(5) . ?
N4 C40 1.311(6) . ?
N4 C41 1.473(6) . ?
C1 C2 1.518(6) . ?
C2 C3 1.523(6) . ?
C11 C12 1.516(7) . ?
C12 C13 1.366(7) . ?
C12 C17 1.382(7) . ?
C13 C14 1.379(8) . ?
C14 C15 1.379(10) . ?
C15 C16 1.368(9) . ?
C16 C17 1.401(7) . ?
C17 C18 1.499(7) . ?
C18 C19 1.516(7) . ?
C19 C20 1.530(6) . ?
C21 C23 1.514(7) . ?
C21 C22 1.520(8) . ?
C23 C28 1.361(7) . ?
C23 C24 1.381(7) . ?
C24 C25 1.403(9) . ?
C25 C26 1.382(11) . ?
C26 C27 1.338(11) . ?
C27 C28 1.373(10) . ?
C31 C32 1.510(6) . ?
C32 C33 1.387(7) . ?
C32 C37 1.394(7) . ?
C33 C34 1.382(9) . ?
C34 C35 1.375(9) . ?
C35 C36 1.382(8) . ?
C36 C37 1.387(7) . ?
C37 C38 1.500(7) . ?
C38 C39 1.517(6) . ?
C39 C40 1.523(6) . ?
C41 C43X 1.496(18) . ?
C41 C42 1.522(7) . ?
C41 C43Y 1.522(12) . ?
C43X C48X 1.371(19) . ?
C43X C44X 1.38(2) . ?
C44X C45X 1.41(2) . ?
C45X C46X 1.39(2) . ?
C46X C47X 1.35(2) . ?
C47X C48X 1.37(2) . ?
C43Y C44Y 1.391(13) . ?
C43Y C48Y 1.404(13) . ?
C44Y C45Y 1.420(16) . ?
C45Y C46Y 1.351(17) . ?
C46Y C47Y 1.358(15) . ?
C47Y C48Y 1.384(13) . ?
Cl1S C8S 1.753(9) . ?
Cl2S C8S 1.749(10) . ?
Cl3S C9SY 1.695(13) . ?
Cl3S C9SX 1.70(2) . ?
Cl4S C9SX 1.69(2) . ?
Cl4S C9SY 1.715(11) . ?
Cl5X C10S 1.61(2) . ?
Cl6X C10S 1.67(2) . ?
Cl5Y C10S 1.718(15) . ?
Cl6Y C10S 1.655(13) . ?
S1S O3S 1.422(4) . ?
S1S O2S 1.435(4) . ?
S1S O1S 1.460(4) . ?
S1S C1S 1.820(7) . ?
S2S O5S 1.424(4) . ?
S2S O4S 1.445(4) . ?
S2S O6S 1.448(5) . ?
S2S C2SY 1.798(15) . ?
S2S C2SX 1.801(16) . ?
S3S O8S 1.430(4) . ?
S3S O9S 1.444(4) . ?
S3S O7S 1.445(4) . ?
S3S C3S 1.827(8) . ?
F1S C1S 1.324(8) . ?
F2S C1S 1.320(8) . ?
F3S C1S 1.329(7) . ?
F4SX C2SX 1.362(17) . ?
F5SX C2SX 1.331(16) . ?
F6SX C2SX 1.371(17) . ?
F7SX C3S 1.342(11) . ?
F8SX C3S 1.337(14) . ?
F9SX C3S 1.309(13) . ?
F4SY C2SY 1.350(16) . ?
F5SY C2SY 1.330(14) . ?
F6SY C2SY 1.376(16) . ?
F7SY C3S 1.310(17) . ?
F8SY C3S 1.304(18) . ?
F9SY C3S 1.318(17) . ?
O10S C4S 1.444(8) . ?
O10S C7S 1.455(8) . ?
C4S C5SX 1.436(18) . ?
C4S C5SY 1.464(12) . ?
C5SX C6SX 1.46(2) . ?
C6SX C7S 1.46(2) . ?
C5SY C6SY 1.483(13) . ?
C6SY C7S 1.496(13) . ?

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
O1 Pr O3 79.94(13) . . ?
O1 Pr O2 72.08(13) . . ?
O3 Pr O2 78.99(13) . . ?
O1 Pr O1S 145.42(14) . . ?
O3 Pr O1S 79.90(9) . . ?
O2 Pr O1S 76.68(13) . . ?
O1 Pr O4S 102.01(10) . . ?
O3 Pr O4S 149.08(14) . . ?
O2 Pr O4S 72.54(14) . . ?
O1S Pr O4S 82.03(15) . . ?
O1 Pr O4 86.20(12) . . ?
O3 Pr O4 70.93(12) . . ?
O2 Pr O4 145.54(14) . . ?
O1S Pr O4 113.02(13) . . ?
O4S Pr O4 139.75(14) . . ?
O1 Pr O11S 143.20(15) . . ?
O3 Pr O11S 113.68(15) . . ?
O2 Pr O11S 142.06(15) . . ?
O1S Pr O11S 71.15(15) . . ?
O4S Pr O11S 83.42(16) . . ?
O4 Pr O11S 68.34(11) . . ?
O1 Pr O10S 73.20(14) . . ?
O3 Pr O10S 135.90(14) . . ?
O2 Pr O10S 122.79(10) . . ?
O1S Pr O10S 138.53(15) . . ?
O4S Pr O10S 72.05(15) . . ?
O4 Pr O10S 72.96(12) . . ?
O11S Pr O10S 74.13(15) . . ?
N1 O1 Pr 132.6(3) . . ?
C20 O2 Pr 137.6(3) . . ?
N3 O3 Pr 131.8(3) . . ?
C40 O4 Pr 136.4(3) . . ?
O1 N1 C11 108.2(3) . . ?
O1 N1 C1 112.3(3) . . ?
C11 N1 C1 110.5(3) . . ?
O1 N1 C19 110.0(3) . . ?
C11 N1 C19 106.7(3) . . ?
C1 N1 C19 109.0(3) . . ?
C20 N2 C21 123.6(4) . . ?
O3 N3 C31 108.5(3) . . ?
O3 N3 C39 110.0(3) . . ?
C31 N3 C39 108.3(3) . . ?
O3 N3 C3 111.8(3) . . ?
C31 N3 C3 108.9(3) . . ?
C39 N3 C3 109.2(3) . . ?
C40 N4 C41 122.6(4) . . ?
N1 C1 C2 115.3(4) . . ?
C1 C2 C3 118.2(4) . . ?
N3 C3 C2 115.3(4) . . ?
N1 C11 C12 113.5(4) . . ?
C13 C12 C17 121.2(5) . . ?
C13 C12 C11 118.2(5) . . ?
C17 C12 C11 120.5(4) . . ?
C12 C13 C14 120.1(6) . . ?
C13 C14 C15 119.8(6) . . ?
C16 C15 C14 120.2(6) . . ?
C15 C16 C17 120.5(6) . . ?
C12 C17 C16 118.2(5) . . ?
C12 C17 C18 121.6(4) . . ?
C16 C17 C18 120.2(5) . . ?
C17 C18 C19 112.6(4) . . ?
C18 C19 N1 109.7(4) . . ?
C18 C19 C20 110.6(4) . . ?
N1 C19 C20 109.4(3) . . ?
O2 C20 N2 123.7(4) . . ?
O2 C20 C19 120.5(4) . . ?
N2 C20 C19 115.7(4) . . ?
N2 C21 C23 109.3(4) . . ?
N2 C21 C22 109.9(4) . . ?
C23 C21 C22 113.5(5) . . ?
C28 C23 C24 118.7(5) . . ?
C28 C23 C21 120.3(5) . . ?
C24 C23 C21 120.9(5) . . ?
C23 C24 C25 119.7(6) . . ?
C26 C25 C24 119.5(7) . . ?
C27 C26 C25 119.9(7) . . ?
C26 C27 C28 120.7(7) . . ?
C23 C28 C27 121.4(7) . . ?
N3 C31 C32 113.8(4) . . ?
C33 C32 C37 120.2(5) . . ?
C33 C32 C31 117.1(5) . . ?
C37 C32 C31 122.7(4) . . ?
C34 C33 C32 120.2(6) . . ?
C35 C34 C33 120.1(6) . . ?
C34 C35 C36 119.7(5) . . ?
C35 C36 C37 121.2(6) . . ?
C36 C37 C32 118.5(5) . . ?
C36 C37 C38 121.9(5) . . ?
C32 C37 C38 119.6(4) . . ?
C37 C38 C39 111.3(4) . . ?
N3 C39 C38 109.8(4) . . ?
N3 C39 C40 111.0(3) . . ?
C38 C39 C40 109.7(4) . . ?
O4 C40 N4 122.4(4) . . ?
O4 C40 C39 122.5(4) . . ?
N4 C40 C39 114.9(4) . . ?
N4 C41 C43X 117(2) . . ?
N4 C41 C42 108.3(4) . . ?
C43X C41 C42 106(2) . . ?
N4 C41 C43Y 107.9(11) . . ?
C42 C41 C43Y 115.5(13) . . ?
C48X C43X C44X 118(2) . . ?
C48X C43X C41 125(2) . . ?
C44X C43X C41 113(2) . . ?
C43X C44X C45X 117(2) . . ?
C46X C45X C44X 121.0(19) . . ?
C47X C46X C45X 119.6(18) . . ?
C46X C47X C48X 118.6(19) . . ?
C43X C48X C47X 123(2) . . ?
C44Y C43Y C48Y 117.0(12) . . ?
C44Y C43Y C41 123.9(14) . . ?
C48Y C43Y C41 118.2(13) . . ?
C43Y C44Y C45Y 120.4(13) . . ?
C46Y C45Y C44Y 120.0(13) . . ?
C45Y C46Y C47Y 120.6(13) . . ?
C46Y C47Y C48Y 120.6(13) . . ?
C47Y C48Y C43Y 121.1(12) . . ?
O3S S1S O2S 116.1(3) . . ?
O3S S1S O1S 115.8(2) . . ?
O2S S1S O1S 113.2(3) . . ?
O3S S1S C1S 104.0(3) . . ?
O2S S1S C1S 103.1(3) . . ?
O1S S1S C1S 102.2(3) . . ?
O5S S2S O4S 114.5(3) . . ?
O5S S2S O6S 115.7(3) . . ?
O4S S2S O6S 114.6(3) . . ?
O5S S2S C2SY 109.1(6) . . ?
O4S S2S C2SY 103.8(5) . . ?
O6S S2S C2SY 96.8(6) . . ?
O5S S2S C2SX 96.7(7) . . ?
O4S S2S C2SX 102.5(6) . . ?
O6S S2S C2SX 110.3(8) . . ?
O8S S3S O9S 113.6(2) . . ?
O8S S3S O7S 115.3(3) . . ?
O9S S3S O7S 114.3(2) . . ?
O8S S3S C3S 104.1(3) . . ?
O9S S3S C3S 103.3(3) . . ?
O7S S3S C3S 104.4(3) . . ?
S1S O1S Pr 160.6(3) . . ?
S2S O4S Pr 154.7(3) . . ?
C4S O10S C7S 106.2(4) . . ?
C4S O10S Pr 128.5(4) . . ?
C7S O10S Pr 125.3(4) . . ?
F2S C1S F1S 107.9(6) . . ?
F2S C1S F3S 108.0(6) . . ?
F1S C1S F3S 108.0(6) . . ?
F2S C1S S1S 111.5(5) . . ?
F1S C1S S1S 111.2(5) . . ?
F3S C1S S1S 110.1(5) . . ?
F5SX C2SX F4SX 108.7(14) . . ?
F5SX C2SX F6SX 106.7(12) . . ?
F4SX C2SX F6SX 108.6(13) . . ?
F5SX C2SX S2S 113.4(11) . . ?
F4SX C2SX S2S 108.0(11) . . ?
F6SX C2SX S2S 111.3(12) . . ?
F5SY C2SY F4SY 112.3(12) . . ?
F5SY C2SY F6SY 106.5(12) . . ?
F4SY C2SY F6SY 107.3(11) . . ?
F5SY C2SY S2S 110.3(10) . . ?
F4SY C2SY S2S 112.2(11) . . ?
F6SY C2SY S2S 107.9(10) . . ?
F8SY C3S F7SY 112.7(19) . . ?
F8SY C3S F9SY 111.4(17) . . ?
F7SY C3S F9SY 110.6(17) . . ?
F9SX C3S F8SX 111.5(12) . . ?
F9SX C3S F7SX 107.4(10) . . ?
F8SX C3S F7SX 106.9(12) . . ?
F8SY C3S S3S 112(2) . . ?
F9SX C3S S3S 111.8(11) . . ?
F7SY C3S S3S 106(2) . . ?
F9SY C3S S3S 103.3(17) . . ?
F8SX C3S S3S 108.0(14) . . ?
F7SX C3S S3S 111.2(11) . . ?
C5SX C4S O10S 106.9(12) . . ?
O10S C4S C5SY 105.3(7) . . ?
C4S C5SX C6SX 111(2) . . ?
C7S C6SX C5SX 102(2) . . ?
C4S C5SY C6SY 105.9(11) . . ?
C5SY C6SY C7S 106.0(11) . . ?
O10S C7S C6SX 111.5(14) . . ?
O10S C7S C6SY 105.9(7) . . ?
Cl2S C8S Cl1S 112.2(5) . . ?
Cl4S C9SX Cl3S 115.9(19) . . ?
Cl3S C9SY Cl4S 114.7(7) . . ?
Cl5X C10S Cl6X 113(2) . . ?
Cl6Y C10S Cl5Y 114.1(11) . . ?

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
Pr O1 N1 C11 -175.5(3) . . . . ?
Pr O1 N1 C1 62.3(5) . . . . ?
Pr O1 N1 C19 -59.3(5) . . . . ?
Pr O3 N3 C31 175.9(3) . . . . ?
Pr O3 N3 C39 -65.7(4) . . . . ?
Pr O3 N3 C3 55.8(5) . . . . ?
O1 N1 C1 C2 60.6(5) . . . . ?
C11 N1 C1 C2 -60.2(5) . . . . ?
C19 N1 C1 C2 -177.2(3) . . . . ?
N1 C1 C2 C3 -67.9(5) . . . . ?
O3 N3 C3 C2 67.0(5) . . . . ?
C31 N3 C3 C2 -52.9(5) . . . . ?
C39 N3 C3 C2 -171.0(4) . . . . ?
C1 C2 C3 N3 -60.9(5) . . . . ?
O1 N1 C11 C12 65.8(5) . . . . ?
C1 N1 C11 C12 -170.9(4) . . . . ?
C19 N1 C11 C12 -52.6(5) . . . . ?
N1 C11 C12 C13 -159.8(5) . . . . ?
N1 C11 C12 C17 22.8(6) . . . . ?
C17 C12 C13 C14 0.2(8) . . . . ?
C11 C12 C13 C14 -177.2(5) . . . . ?
C12 C13 C14 C15 -1.0(9) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C13 C12 C17 C16 0.9(8) . . . . ?
C11 C12 C17 C16 178.3(4) . . . . ?
C13 C12 C17 C18 178.1(5) . . . . ?
C11 C12 C17 C18 -4.6(7) . . . . ?
C15 C16 C17 C12 -1.3(8) . . . . ?
C15 C16 C17 C18 -178.5(5) . . . . ?
C12 C17 C18 C19 18.4(7) . . . . ?
C16 C17 C18 C19 -164.5(4) . . . . ?
C17 C18 C19 N1 -49.7(5) . . . . ?
C17 C18 C19 C20 -170.4(4) . . . . ?
O1 N1 C19 C18 -50.1(4) . . . . ?
C11 N1 C19 C18 67.0(4) . . . . ?
C1 N1 C19 C18 -173.7(3) . . . . ?
O1 N1 C19 C20 71.3(4) . . . . ?
C11 N1 C19 C20 -171.6(4) . . . . ?
C1 N1 C19 C20 -52.3(4) . . . . ?
Pr O2 C20 N2 -168.5(3) . . . . ?
Pr O2 C20 C19 13.4(7) . . . . ?
C21 N2 C20 O2 -4.9(8) . . . . ?
C21 N2 C20 C19 173.2(4) . . . . ?
C18 C19 C20 O2 69.1(5) . . . . ?
N1 C19 C20 O2 -51.8(6) . . . . ?
C18 C19 C20 N2 -109.1(5) . . . . ?
N1 C19 C20 N2 130.0(4) . . . . ?
C20 N2 C21 C23 -107.8(5) . . . . ?
C20 N2 C21 C22 127.1(5) . . . . ?
N2 C21 C23 C28 111.6(6) . . . . ?
C22 C21 C23 C28 -125.3(6) . . . . ?
N2 C21 C23 C24 -65.7(7) . . . . ?
C22 C21 C23 C24 57.4(7) . . . . ?
C28 C23 C24 C25 0.7(11) . . . . ?
C21 C23 C24 C25 178.1(7) . . . . ?
C23 C24 C25 C26 -0.6(13) . . . . ?
C24 C25 C26 C27 -0.1(15) . . . . ?
C25 C26 C27 C28 0.7(16) . . . . ?
C24 C23 C28 C27 -0.1(12) . . . . ?
C21 C23 C28 C27 -177.5(8) . . . . ?
C26 C27 C28 C23 -0.6(15) . . . . ?
O3 N3 C31 C32 75.0(5) . . . . ?
C39 N3 C31 C32 -44.5(5) . . . . ?
C3 N3 C31 C32 -163.1(4) . . . . ?
N3 C31 C32 C33 -169.7(5) . . . . ?
N3 C31 C32 C37 12.9(7) . . . . ?
C37 C32 C33 C34 -0.9(9) . . . . ?
C31 C32 C33 C34 -178.4(6) . . . . ?
C32 C33 C34 C35 0.6(11) . . . . ?
C33 C34 C35 C36 -0.7(11) . . . . ?
C34 C35 C36 C37 1.0(10) . . . . ?
C35 C36 C37 C32 -1.3(9) . . . . ?
C35 C36 C37 C38 178.5(5) . . . . ?
C33 C32 C37 C36 1.3(8) . . . . ?
C31 C32 C37 C36 178.5(5) . . . . ?
C33 C32 C37 C38 -178.5(5) . . . . ?
C31 C32 C37 C38 -1.2(7) . . . . ?
C36 C37 C38 C39 -157.5(5) . . . . ?
C32 C37 C38 C39 22.3(6) . . . . ?
O3 N3 C39 C38 -51.4(5) . . . . ?
C31 N3 C39 C38 67.0(4) . . . . ?
C3 N3 C39 C38 -174.5(3) . . . . ?
O3 N3 C39 C40 70.1(4) . . . . ?
C31 N3 C39 C40 -171.5(4) . . . . ?
C3 N3 C39 C40 -53.0(4) . . . . ?
C37 C38 C39 N3 -55.3(5) . . . . ?
C37 C38 C39 C40 -177.5(4) . . . . ?
Pr O4 C40 N4 175.0(3) . . . . ?
Pr O4 C40 C39 -1.7(7) . . . . ?
C41 N4 C40 O4 -7.7(7) . . . . ?
C41 N4 C40 C39 169.2(4) . . . . ?
N3 C39 C40 O4 -40.4(6) . . . . ?
C38 C39 C40 O4 81.2(5) . . . . ?
N3 C39 C40 N4 142.7(4) . . . . ?
C38 C39 C40 N4 -95.7(5) . . . . ?
C40 N4 C41 C43X -65(2) . . . . ?
C40 N4 C41 C42 174.3(4) . . . . ?
C40 N4 C41 C43Y -60.1(12) . . . . ?
N4 C41 C43X C48X -32(6) . . . . ?
C42 C41 C43X C48X 89(5) . . . . ?
N4 C41 C43X C44X 126(4) . . . . ?
C42 C41 C43X C44X -112(4) . . . . ?
C48X C43X C44X C45X -16(8) . . . . ?
C41 C43X C44X C45X -176(4) . . . . ?
C43X C44X C45X C46X 5(6) . . . . ?
C44X C45X C46X C47X 8(4) . . . . ?
C45X C46X C47X C48X -10(5) . . . . ?
C44X C43X C48X C47X 15(8) . . . . ?
C41 C43X C48X C47X 172(5) . . . . ?
C46X C47X C48X C43X -1(6) . . . . ?
N4 C41 C43Y C44Y 141(3) . . . . ?
C42 C41 C43Y C44Y -97(3) . . . . ?
N4 C41 C43Y C48Y -50(3) . . . . ?
C42 C41 C43Y C48Y 72(3) . . . . ?
C48Y C43Y C44Y C45Y 5(4) . . . . ?
C41 C43Y C44Y C45Y 175(2) . . . . ?
C43Y C44Y C45Y C46Y -3(3) . . . . ?
C44Y C45Y C46Y C47Y 0(3) . . . . ?
C45Y C46Y C47Y C48Y 1(3) . . . . ?
C46Y C47Y C48Y C43Y 1(3) . . . . ?
C44Y C43Y C48Y C47Y -4(4) . . . . ?
C41 C43Y C48Y C47Y -174(2) . . . . ?
O3S S1S O1S Pr -11.6(10) . . . . ?
O2S S1S O1S Pr 126.0(8) . . . . ?
C1S S1S O1S Pr -123.8(8) . . . . ?
O5S S2S O4S Pr -104.0(7) . . . . ?
O6S S2S O4S Pr 33.0(7) . . . . ?
C2SY S2S O4S Pr 137.2(9) . . . . ?
C2SX S2S O4S Pr 152.5(9) . . . . ?
O3S S1S C1S F2S -58.1(5) . . . . ?
O2S S1S C1S F2S -179.7(4) . . . . ?
O1S S1S C1S F2S 62.7(5) . . . . ?
O3S S1S C1S F1S -178.6(4) . . . . ?
O2S S1S C1S F1S 59.8(5) . . . . ?
O1S S1S C1S F1S -57.8(5) . . . . ?
O3S S1S C1S F3S 61.7(6) . . . . ?
O2S S1S C1S F3S -59.9(6) . . . . ?
O1S S1S C1S F3S -177.5(5) . . . . ?
O5S S2S C2SX F5SX 52.0(13) . . . . ?
O4S S2S C2SX F5SX 169.0(12) . . . . ?
O6S S2S C2SX F5SX -68.6(14) . . . . ?
O5S S2S C2SX F4SX -68.5(11) . . . . ?
O4S S2S C2SX F4SX 48.4(12) . . . . ?
O6S S2S C2SX F4SX 170.9(9) . . . . ?
O5S S2S C2SX F6SX 172.4(11) . . . . ?
O4S S2S C2SX F6SX -70.7(12) . . . . ?
O6S S2S C2SX F6SX 51.8(12) . . . . ?
O5S S2S C2SY F5SY 62.9(12) . . . . ?
O4S S2S C2SY F5SY -174.7(10) . . . . ?
O6S S2S C2SY F5SY -57.3(12) . . . . ?
O5S S2S C2SY F4SY -63.2(11) . . . . ?
O4S S2S C2SY F4SY 59.3(11) . . . . ?
O6S S2S C2SY F4SY 176.7(10) . . . . ?
O5S S2S C2SY F6SY 178.9(8) . . . . ?
O4S S2S C2SY F6SY -58.7(10) . . . . ?
O6S S2S C2SY F6SY 58.7(10) . . . . ?
O8S S3S C3S F8SY 66(3) . . . . ?
O9S S3S C3S F8SY -53(3) . . . . ?
O7S S3S C3S F8SY -173(3) . . . . ?
O8S S3S C3S F9SX 165.4(16) . . . . ?
O9S S3S C3S F9SX 46.5(16) . . . . ?
O7S S3S C3S F9SX -73.3(16) . . . . ?
O8S S3S C3S F7SY -58(3) . . . . ?
O9S S3S C3S F7SY -177(2) . . . . ?
O7S S3S C3S F7SY 63(3) . . . . ?
O8S S3S C3S F9SY -174(2) . . . . ?
O9S S3S C3S F9SY 67(2) . . . . ?
O7S S3S C3S F9SY -53(2) . . . . ?
O8S S3S C3S F8SX 42.4(17) . . . . ?
O9S S3S C3S F8SX -76.4(17) . . . . ?
O7S S3S C3S F8SX 163.7(17) . . . . ?
O8S S3S C3S F7SX -74.6(12) . . . . ?
O9S S3S C3S F7SX 166.6(11) . . . . ?
O7S S3S C3S F7SX 46.7(12) . . . . ?
C7S O10S C4S C5SX 5.2(16) . . . . ?
Pr O10S C4S C5SX -172.9(15) . . . . ?
C7S O10S C4S C5SY -33.7(9) . . . . ?
Pr O10S C4S C5SY 148.2(7) . . . . ?
O10S C4S C5SX C6SX -14(3) . . . . ?
C4S C5SX C6SX C7S 16(4) . . . . ?
O10S C4S C5SY C6SY 28.7(15) . . . . ?
C4S C5SY C6SY C7S -12.9(17) . . . . ?
C4S O10S C7S C6SX 5(2) . . . . ?
Pr O10S C7S C6SX -177(2) . . . . ?
C4S O10S C7S C6SY 25.4(10) . . . . ?
Pr O10S C7S C6SY -156.5(9) . . . . ?
C5SX C6SX C7S O10S -12(4) . . . . ?
C5SY C6SY C7S O10S -7.4(15) . . . . ?

_refine_diff_density_max         1.157
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.068



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