# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_uj_sg86a_0m
_database_code_depnum_ccdc_archive 'CCDC 2379103'
loop_
_audit_author_name
_audit_author_address
'SOURAV GHOSH'
;JADAVPUR UNIVERSITY
India
;
_audit_update_record             
;
2024-08-22 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_audit_creation_date             2024-08-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 N2 O3 S'
_chemical_formula_sum            'C28 H24 N2 O3 S'
_chemical_formula_weight         468.55
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5972(5)
_cell_length_b                   11.4600(5)
_cell_length_c                   12.1476(6)
_cell_angle_alpha                64.7130(10)
_cell_angle_beta                 76.619(2)
_cell_angle_gamma                82.311(2)
_cell_volume                     1174.30(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0873
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34714
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3933
_reflns_number_total             5289
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0072P)²+1.4437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00E(H00E), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00V(H00D,H00G,H00H)
2.c Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
S001 S 0.54384(9) 0.96853(8) 0.26454(7) 0.0456(2) Uani 1 1 d . . . . .
O002 O 0.5648(2) 0.66441(19) 0.79972(18) 0.0427(5) Uani 1 1 d . . . . .
H002 H 0.523190 0.735608 0.778458 0.064 Uiso 1 1 calc R U . . .
O003 O 0.3946(2) 0.9462(2) 0.2957(2) 0.0618(7) Uani 1 1 d . . . . .
O004 O 0.5936(3) 1.0935(2) 0.2319(2) 0.0584(7) Uani 1 1 d . . . . .
N005 N 0.6074(3) 0.8680(2) 0.3920(2) 0.0442(6) Uani 1 1 d . . . . .
N006 N 0.8512(3) 0.9386(2) 0.3386(2) 0.0473(7) Uani 1 1 d . . . . .
C007 C 0.6657(3) 0.4922(3) 0.7462(3) 0.0354(6) Uani 1 1 d . . . . .
C008 C 0.6077(3) 0.7111(3) 0.5838(3) 0.0343(6) Uani 1 1 d . . . . .
C009 C 0.5277(3) 0.7724(3) 0.4952(3) 0.0395(7) Uani 1 1 d . . . . .
H009 H 0.433937 0.753796 0.501888 0.047 Uiso 1 1 calc R U . . .
C00A C 0.7435(3) 0.8656(3) 0.4167(3) 0.0382(7) Uani 1 1 d . . . . .
C00B C 0.7456(3) 0.7699(3) 0.5365(3) 0.0348(6) Uani 1 1 d . . . . .
C00C C 0.5604(3) 0.6097(3) 0.7143(2) 0.0339(6) Uani 1 1 d . . . . .
C00D C 0.4109(3) 0.5624(3) 0.7342(3) 0.0385(7) Uani 1 1 d . . . . .
C00E C 0.8713(3) 0.7521(3) 0.5804(3) 0.0378(7) Uani 1 1 d . . . . .
H00E H 0.878371 0.690542 0.659517 0.045 Uiso 1 1 calc R U . . .
C00F C 0.6767(3) 0.4180(3) 0.8688(3) 0.0436(7) Uani 1 1 d . . . . .
H00F H 0.623965 0.442688 0.930505 0.052 Uiso 1 1 calc R U . . .
C00G C 0.6270(3) 0.9143(3) 0.1497(3) 0.0396(7) Uani 1 1 d . . . . .
C00H C 0.9861(3) 0.8274(3) 0.5044(3) 0.0420(7) Uani 1 1 d . . . . .
C00I C 0.9697(4) 0.9163(3) 0.3861(3) 0.0485(8) Uani 1 1 d . . . . .
H00I H 1.048435 0.964846 0.335291 0.058 Uiso 1 1 calc R U . . .
C00J C 0.7668(4) 0.9467(3) 0.0903(3) 0.0491(8) Uani 1 1 d . . . . .
H00J H 0.816099 0.997483 0.110024 0.059 Uiso 1 1 calc R U . . .
C00K C 0.8314(4) 0.9017(3) 0.0010(3) 0.0533(9) Uani 1 1 d . . . . .
H00K H 0.925692 0.922007 -0.038758 0.064 Uiso 1 1 calc R U . . .
C00L C 0.7604(4) 0.8277(3) -0.0311(3) 0.0467(8) Uani 1 1 d . . . . .
C00M C 0.7470(4) 0.4539(3) 0.6569(3) 0.0538(9) Uani 1 1 d . . . . .
H00M H 0.741844 0.502593 0.573957 0.065 Uiso 1 1 calc R U . . .
C00N C 0.2977(3) 0.5864(3) 0.8168(3) 0.0530(9) Uani 1 1 d . . . . .
H00N H 0.311173 0.635249 0.857803 0.064 Uiso 1 1 calc R U . . .
C00O C 0.5528(4) 0.8405(3) 0.1194(3) 0.0536(9) Uani 1 1 d . . . . .
H00O H 0.458714 0.819481 0.159393 0.064 Uiso 1 1 calc R U . . .
C00P C 0.7648(4) 0.3083(3) 0.9005(3) 0.0564(9) Uani 1 1 d . . . . .
H00P H 0.770292 0.259144 0.983381 0.068 Uiso 1 1 calc R U . . .
C00Q C 0.3863(4) 0.4896(3) 0.6744(3) 0.0535(9) Uani 1 1 d . . . . .
H00Q H 0.460956 0.472286 0.618556 0.064 Uiso 1 1 calc R U . . .
C00R C 0.8444(4) 0.2712(3) 0.8111(4) 0.0612(10) Uani 1 1 d . . . . .
H00R H 0.903560 0.196908 0.832913 0.073 Uiso 1 1 calc R U . . .
C00S C 0.6203(4) 0.7986(4) 0.0289(3) 0.0557(9) Uani 1 1 d . . . . .
H00S H 0.570465 0.749539 0.007702 0.067 Uiso 1 1 calc R U . . .
C00T C 1.1264(4) 0.8132(4) 0.5449(3) 0.0573(9) Uani 1 1 d . . . . .
H00A H 1.108817 0.812369 0.626287 0.086 Uiso 1 1 calc R U . . .
H00B H 1.184824 0.884401 0.487544 0.086 Uiso 1 1 calc R U . . .
H00C H 1.175045 0.733768 0.546660 0.086 Uiso 1 1 calc R U . . .
C00U C 0.8364(4) 0.3438(4) 0.6891(4) 0.0662(11) Uani 1 1 d . . . . .
H00U H 0.890974 0.319419 0.627849 0.079 Uiso 1 1 calc R U . . .
C00V C 0.8313(5) 0.7797(4) -0.1284(4) 0.0678(11) Uani 1 1 d . . . . .
H00D H 0.796880 0.830793 -0.203862 0.102 Uiso 1 1 calc R U . . .
H00G H 0.809253 0.691042 -0.100375 0.102 Uiso 1 1 calc R U . . .
H00H H 0.933238 0.786499 -0.143435 0.102 Uiso 1 1 calc R U . . .
C00W C 0.1643(4) 0.5382(4) 0.8388(4) 0.0752(13) Uani 1 1 d . . . . .
H00W H 0.089410 0.554364 0.895129 0.090 Uiso 1 1 calc R U . . .
C00X C 0.2527(5) 0.4423(4) 0.6965(4) 0.0728(12) Uani 1 1 d . . . . .
H00X H 0.237860 0.393611 0.655848 0.087 Uiso 1 1 calc R U . . .
C00Y C 0.1413(5) 0.4677(5) 0.7793(5) 0.0821(15) Uani 1 1 d . . . . .
H00Y H 0.050981 0.436767 0.794178 0.099 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
S001 O003 1.423(2) . ?
S001 O004 1.431(2) . ?
S001 N005 1.680(2) . ?
S001 C00G 1.750(3) . ?
O002 H002 0.8200 . ?
O002 C00C 1.433(3) . ?
N005 C009 1.401(4) . ?
N005 C00A 1.401(4) . ?
N006 C00A 1.329(4) . ?
N006 C00I 1.338(4) . ?
C007 C00C 1.535(4) . ?
C007 C00F 1.386(4) . ?
C007 C00M 1.378(4) . ?
C008 C009 1.354(4) . ?
C008 C00B 1.447(4) . ?
C008 C00C 1.518(4) . ?
C009 H009 0.9300 . ?
C00A C00B 1.401(4) . ?
C00B C00E 1.385(4) . ?
C00C C00D 1.532(4) . ?
C00D C00N 1.383(4) . ?
C00D C00Q 1.390(5) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.384(4) . ?
C00F H00F 0.9300 . ?
C00F C00P 1.377(4) . ?
C00G C00J 1.384(4) . ?
C00G C00O 1.381(5) . ?
C00H C00I 1.393(4) . ?
C00H C00T 1.503(4) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00K 1.382(5) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.375(5) . ?
C00L C00S 1.382(5) . ?
C00L C00V 1.500(5) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.387(5) . ?
C00N H00N 0.9300 . ?
C00N C00W 1.386(5) . ?
C00O H00O 0.9300 . ?
C00O C00S 1.377(5) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.367(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00X 1.383(5) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.369(5) . ?
C00S H00S 0.9300 . ?
C00T H00A 0.9600 . ?
C00T H00B 0.9600 . ?
C00T H00C 0.9600 . ?
C00U H00U 0.9300 . ?
C00V H00D 0.9600 . ?
C00V H00G 0.9600 . ?
C00V H00H 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.358(6) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.381(6) . ?
C00Y H00Y 0.9300 . ?

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
O003 S001 O004 120.84(16) . . ?
O003 S001 N005 104.74(13) . . ?
O003 S001 C00G 109.59(16) . . ?
O004 S001 N005 106.27(14) . . ?
O004 S001 C00G 109.06(15) . . ?
N005 S001 C00G 105.11(13) . . ?
C00C O002 H002 109.5 . . ?
C009 N005 S001 124.3(2) . . ?
C009 N005 C00A 108.1(2) . . ?
C00A N005 S001 127.5(2) . . ?
C00A N006 C00I 113.3(3) . . ?
C00F C007 C00C 119.7(3) . . ?
C00M C007 C00C 122.2(3) . . ?
C00M C007 C00F 118.0(3) . . ?
C009 C008 C00B 107.2(2) . . ?
C009 C008 C00C 127.7(3) . . ?
C00B C008 C00C 124.8(2) . . ?
N005 C009 H009 125.1 . . ?
C008 C009 N005 109.8(3) . . ?
C008 C009 H009 125.1 . . ?
N005 C00A C00B 107.3(3) . . ?
N006 C00A N005 125.8(3) . . ?
N006 C00A C00B 126.9(3) . . ?
C00A C00B C008 107.5(2) . . ?
C00E C00B C008 135.6(3) . . ?
C00E C00B C00A 116.9(3) . . ?
O002 C00C C007 105.0(2) . . ?
O002 C00C C008 107.9(2) . . ?
O002 C00C C00D 111.1(2) . . ?
C008 C00C C007 111.9(2) . . ?
C008 C00C C00D 112.3(2) . . ?
C00D C00C C007 108.4(2) . . ?
C00N C00D C00C 120.7(3) . . ?
C00N C00D C00Q 118.1(3) . . ?
C00Q C00D C00C 121.2(3) . . ?
C00B C00E H00E 120.6 . . ?
C00H C00E C00B 118.9(3) . . ?
C00H C00E H00E 120.6 . . ?
C007 C00F H00F 119.6 . . ?
C00P C00F C007 120.9(3) . . ?
C00P C00F H00F 119.6 . . ?
C00J C00G S001 119.1(3) . . ?
C00O C00G S001 119.9(2) . . ?
C00O C00G C00J 121.0(3) . . ?
C00E C00H C00I 117.8(3) . . ?
C00E C00H C00T 122.1(3) . . ?
C00I C00H C00T 120.1(3) . . ?
N006 C00I C00H 126.2(3) . . ?
N006 C00I H00I 116.9 . . ?
C00H C00I H00I 116.9 . . ?
C00G C00J H00J 120.8 . . ?
C00K C00J C00G 118.3(3) . . ?
C00K C00J H00J 120.8 . . ?
C00J C00K H00K 119.0 . . ?
C00L C00K C00J 122.0(3) . . ?
C00L C00K H00K 119.0 . . ?
C00K C00L C00S 118.1(3) . . ?
C00K C00L C00V 121.6(3) . . ?
C00S C00L C00V 120.3(3) . . ?
C007 C00M H00M 119.5 . . ?
C007 C00M C00U 120.9(3) . . ?
C00U C00M H00M 119.5 . . ?
C00D C00N H00N 119.8 . . ?
C00D C00N C00W 120.4(4) . . ?
C00W C00N H00N 119.8 . . ?
C00G C00O H00O 120.5 . . ?
C00S C00O C00G 118.9(3) . . ?
C00S C00O H00O 120.5 . . ?
C00F C00P H00P 119.8 . . ?
C00R C00P C00F 120.4(3) . . ?
C00R C00P H00P 119.8 . . ?
C00D C00Q H00Q 119.4 . . ?
C00X C00Q C00D 121.1(4) . . ?
C00X C00Q H00Q 119.4 . . ?
C00P C00R H00R 120.2 . . ?
C00P C00R C00U 119.7(3) . . ?
C00U C00R H00R 120.2 . . ?
C00L C00S H00S 119.2 . . ?
C00O C00S C00L 121.6(3) . . ?
C00O C00S H00S 119.2 . . ?
C00H C00T H00A 109.5 . . ?
C00H C00T H00B 109.5 . . ?
C00H C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C00M C00U H00U 120.0 . . ?
C00R C00U C00M 120.0(3) . . ?
C00R C00U H00U 120.0 . . ?
C00L C00V H00D 109.5 . . ?
C00L C00V H00G 109.5 . . ?
C00L C00V H00H 109.5 . . ?
H00D C00V H00G 109.5 . . ?
H00D C00V H00H 109.5 . . ?
H00G C00V H00H 109.5 . . ?
C00N C00W H00W 119.5 . . ?
C00Y C00W C00N 121.0(4) . . ?
C00Y C00W H00W 119.5 . . ?
C00Q C00X H00X 120.1 . . ?
C00Y C00X C00Q 119.7(4) . . ?
C00Y C00X H00X 120.1 . . ?
C00W C00Y C00X 119.7(4) . . ?
C00W C00Y H00Y 120.2 . . ?
C00X C00Y H00Y 120.2 . . ?

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
S001 N005 C009 C008 -177.9(2) . . . . ?
S001 N005 C00A N006 -4.7(5) . . . . ?
S001 N005 C00A C00B 177.1(2) . . . . ?
S001 C00G C00J C00K 179.2(2) . . . . ?
S001 C00G C00O C00S -179.9(3) . . . . ?
O002 C00C C00D C00N 6.4(4) . . . . ?
O002 C00C C00D C00Q -170.7(2) . . . . ?
O003 S001 N005 C009 8.4(3) . . . . ?
O003 S001 N005 C00A -169.6(3) . . . . ?
O003 S001 C00G C00J 168.8(2) . . . . ?
O003 S001 C00G C00O -11.0(3) . . . . ?
O004 S001 N005 C009 137.4(3) . . . . ?
O004 S001 N005 C00A -40.6(3) . . . . ?
O004 S001 C00G C00J 34.5(3) . . . . ?
O004 S001 C00G C00O -145.3(2) . . . . ?
N005 S001 C00G C00J -79.1(3) . . . . ?
N005 S001 C00G C00O 101.1(3) . . . . ?
N005 C00A C00B C008 1.4(3) . . . . ?
N005 C00A C00B C00E -179.4(3) . . . . ?
N006 C00A C00B C008 -176.8(3) . . . . ?
N006 C00A C00B C00E 2.4(5) . . . . ?
C007 C00C C00D C00N 121.3(3) . . . . ?
C007 C00C C00D C00Q -55.8(3) . . . . ?
C007 C00F C00P C00R 0.7(5) . . . . ?
C007 C00M C00U C00R 0.3(6) . . . . ?
C008 C00B C00E C00H 178.2(3) . . . . ?
C008 C00C C00D C00N -114.5(3) . . . . ?
C008 C00C C00D C00Q 68.3(3) . . . . ?
C009 N005 C00A N006 177.0(3) . . . . ?
C009 N005 C00A C00B -1.2(3) . . . . ?
C009 C008 C00B C00A -1.1(3) . . . . ?
C009 C008 C00B C00E 180.0(3) . . . . ?
C009 C008 C00C O002 -113.2(3) . . . . ?
C009 C008 C00C C007 131.7(3) . . . . ?
C009 C008 C00C C00D 9.5(4) . . . . ?
C00A N005 C009 C008 0.5(3) . . . . ?
C00A N006 C00I C00H 0.0(5) . . . . ?
C00A C00B C00E C00H -0.6(4) . . . . ?
C00B C008 C009 N005 0.3(3) . . . . ?
C00B C008 C00C O002 59.6(3) . . . . ?
C00B C008 C00C C007 -55.4(4) . . . . ?
C00B C008 C00C C00D -177.6(3) . . . . ?
C00B C00E C00H C00I -1.1(4) . . . . ?
C00B C00E C00H C00T -179.5(3) . . . . ?
C00C C007 C00F C00P 176.6(3) . . . . ?
C00C C007 C00M C00U -177.0(3) . . . . ?
C00C C008 C009 N005 174.2(3) . . . . ?
C00C C008 C00B C00A -175.2(3) . . . . ?
C00C C008 C00B C00E 5.9(5) . . . . ?
C00C C00D C00N C00W -177.0(3) . . . . ?
C00C C00D C00Q C00X 177.2(3) . . . . ?
C00D C00N C00W C00Y -0.6(6) . . . . ?
C00D C00Q C00X C00Y 0.1(5) . . . . ?
C00E C00H C00I N006 1.5(5) . . . . ?
C00F C007 C00C O002 36.5(4) . . . . ?
C00F C007 C00C C008 153.3(3) . . . . ?
C00F C007 C00C C00D -82.3(3) . . . . ?
C00F C007 C00M C00U 0.5(5) . . . . ?
C00F C00P C00R C00U 0.1(6) . . . . ?
C00G S001 N005 C009 -107.1(3) . . . . ?
C00G S001 N005 C00A 74.9(3) . . . . ?
C00G C00J C00K C00L 0.8(5) . . . . ?
C00G C00O C00S C00L 0.6(5) . . . . ?
C00I N006 C00A N005 -179.9(3) . . . . ?
C00I N006 C00A C00B -2.0(5) . . . . ?
C00J C00G C00O C00S 0.3(5) . . . . ?
C00J C00K C00L C00S 0.0(5) . . . . ?
C00J C00K C00L C00V 179.8(3) . . . . ?
C00K C00L C00S C00O -0.7(5) . . . . ?
C00M C007 C00C O002 -146.0(3) . . . . ?
C00M C007 C00C C008 -29.2(4) . . . . ?
C00M C007 C00C C00D 95.2(3) . . . . ?
C00M C007 C00F C00P -1.0(5) . . . . ?
C00N C00D C00Q C00X 0.0(5) . . . . ?
C00N C00W C00Y C00X 0.7(6) . . . . ?
C00O C00G C00J C00K -1.0(5) . . . . ?
C00P C00R C00U C00M -0.6(6) . . . . ?
C00Q C00D C00N C00W 0.3(5) . . . . ?
C00Q C00X C00Y C00W -0.4(6) . . . . ?
C00T C00H C00I N006 -180.0(3) . . . . ?
C00V C00L C00S C00O 179.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
