# 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_CD
_database_code_depnum_ccdc_archive 'CCDC 2196205'
loop_
_audit_author_name
_audit_author_address
'dan yue'
;Henan University of Engineering
China
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2023-01-03 downloaded from the CCDC.
;
_audit_creation_date             2022-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 N O3 S'
_chemical_formula_sum            'C24 H21 N O3 S'
_chemical_formula_weight         403.48
_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 0.0181 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'

_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                   9.9176(12)
_cell_length_b                   10.2533(12)
_cell_length_c                   11.2559(13)
_cell_angle_alpha                67.180(4)
_cell_angle_beta                 70.253(4)
_cell_angle_gamma                79.073(4)
_cell_volume                     990.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9780
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      69.09
_cell_measurement_theta_min      4.46
_shelx_estimated_absorpt_T_max   0.636
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.1333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1770 before and 0.1133 after correction. The Ratio of minimum to maximum transmission is 0.1770. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11590
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.573
_diffrn_reflns_theta_max         66.573
_diffrn_reflns_theta_min         4.456
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3329
_reflns_number_total             3439
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       0.064(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.1156
_refine_ls_restrained_S_all      1.031
_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)+(0.2000P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2850
_refine_ls_wR_factor_ref         0.2865
_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
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00S(H00S)
2.b Idealised Me refined as rotating group:
 C00F(H00A,H00B,H00C), C00Q(H00D,H00F,H00J), C00T(H00Q,H00R,H00T)
;
_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
S1 S 0.58050(10) 0.29553(9) 0.26895(9) 0.0179(5) Uani 1 1 d . . . . .
O003 O 0.4878(4) 0.1899(3) 0.3014(4) 0.0328(9) Uani 1 1 d . . . . .
O2 O 0.5739(3) 0.3073(3) 0.4098(3) 0.0222(7) Uani 1 1 d . . . . .
O004 O 0.7266(3) 0.2764(3) 0.1993(3) 0.0266(8) Uani 1 1 d . . . . .
N3 N 0.9060(3) 0.3025(3) 0.4836(3) 0.0178(8) Uani 1 1 d . . . . .
C006 C 0.6922(4) 0.2549(4) 0.4618(4) 0.0165(8) Uani 1 1 d . . . . .
C007 C 0.8039(4) 0.4941(4) 0.3303(4) 0.0171(9) Uani 1 1 d . . . . .
C008 C 0.9116(4) 0.1670(4) 0.5719(4) 0.0174(9) Uani 1 1 d . . . . .
C009 C 0.6960(4) 0.1180(4) 0.5470(4) 0.0199(9) Uani 1 1 d . . . . .
H009 H 0.624459 0.056868 0.566416 0.024 Uiso 1 1 calc R . . . .
C00A C 0.5839(4) 0.5649(4) 0.0791(4) 0.0188(9) Uani 1 1 d . . . . .
C00B C 0.7992(4) 0.3465(4) 0.4287(4) 0.0157(8) Uani 1 1 d . . . . .
C00C C 0.5029(4) 0.4658(4) 0.1970(4) 0.0148(8) Uani 1 1 d . . . . .
C00D C 0.8102(4) 0.0697(4) 0.6060(4) 0.0183(9) Uani 1 1 d . . . . .
C00E C 0.3030(5) 0.6371(4) 0.2127(4) 0.0236(9) Uani 1 1 d . . . . .
H00E H 0.208512 0.663390 0.258618 0.028 Uiso 1 1 calc R . . . .
C00F C 0.2647(4) 0.3971(5) 0.3846(4) 0.0236(9) Uani 1 1 d . . . . .
H00A H 0.231916 0.332832 0.356085 0.035 Uiso 1 1 calc GR . . . .
H00B H 0.181546 0.449492 0.426958 0.035 Uiso 1 1 calc GR . . . .
H00C H 0.318062 0.342064 0.449555 0.035 Uiso 1 1 calc GR . . . .
C00G C 0.5169(5) 0.6990(4) 0.0319(4) 0.0228(9) Uani 1 1 d . . . . .
H00G H 0.568668 0.767381 -0.048355 0.027 Uiso 1 1 calc R . . . .
C00H C 0.9361(5) 0.5401(4) 0.2400(4) 0.0240(10) Uani 1 1 d . . . . .
H00H H 1.019376 0.476690 0.241261 0.029 Uiso 1 1 calc R . . . .
C00I C 1.0252(4) 0.1239(4) 0.6315(4) 0.0229(9) Uani 1 1 d . . . . .
H00I H 1.093432 0.189028 0.610861 0.027 Uiso 1 1 calc R . . . .
C00J C 0.3607(4) 0.4998(4) 0.2642(4) 0.0191(9) Uani 1 1 d . . . . .
C00K C 0.6961(5) 0.7281(4) 0.2392(5) 0.0287(11) Uani 1 1 d . . . . .
H00K H 0.614121 0.793426 0.239883 0.034 Uiso 1 1 calc R . . . .
C00L C 0.9370(5) -0.1091(4) 0.7497(4) 0.0259(10) Uani 1 1 d . . . . .
H00L H 0.948075 -0.203723 0.808610 0.031 Uiso 1 1 calc R . . . .
C00M C 0.6827(5) 0.5898(4) 0.3298(4) 0.0217(9) Uani 1 1 d . . . . .
H00M H 0.591800 0.560243 0.391249 0.026 Uiso 1 1 calc R . . . .
C00N C 1.0360(5) -0.0116(5) 0.7189(4) 0.0261(10) Uani 1 1 d . . . . .
H00N H 1.111841 -0.040079 0.759368 0.031 Uiso 1 1 calc R . . . .
C00O C 0.8250(5) -0.0702(4) 0.6963(4) 0.0240(10) Uani 1 1 d . . . . .
H00O H 0.757025 -0.136564 0.719565 0.029 Uiso 1 1 calc R . . . .
C00P C 0.9472(5) 0.6771(5) 0.1488(5) 0.0314(11) Uani 1 1 d . . . . .
H00P H 1.037358 0.707186 0.086001 0.038 Uiso 1 1 calc R . . . .
C00Q C 0.7345(5) 0.5396(5) -0.0003(4) 0.0257(10) Uani 1 1 d . . . . .
H00D H 0.741933 0.454350 -0.022236 0.038 Uiso 1 1 calc GR . . . .
H00F H 0.799588 0.526310 0.053025 0.038 Uiso 1 1 calc GR . . . .
H00J H 0.760870 0.621350 -0.083749 0.038 Uiso 1 1 calc GR . . . .
C00R C 0.3794(5) 0.7368(4) 0.0962(4) 0.0250(10) Uani 1 1 d . . . . .
C00S C 0.8255(6) 0.7712(5) 0.1491(5) 0.0336(11) Uani 1 1 d . . . . .
H00S H 0.832846 0.865589 0.086433 0.040 Uiso 1 1 calc R . . . .
C00T C 0.3113(6) 0.8834(5) 0.0409(6) 0.0414(13) Uani 1 1 d . . . . .
H00Q H 0.331372 0.910736 -0.056757 0.062 Uiso 1 1 calc GR . . . .
H00R H 0.351112 0.951054 0.059965 0.062 Uiso 1 1 calc GR . . . .
H00T H 0.207291 0.883494 0.083537 0.062 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O003 1.413(3) . ?
S1 O2 1.615(3) . ?
S1 O004 1.413(3) . ?
S1 C00C 1.764(4) . ?
O2 C006 1.410(5) . ?
N3 C008 1.363(5) . ?
N3 C00B 1.324(5) . ?
C006 C009 1.361(6) . ?
C006 C00B 1.410(6) . ?
C007 C00B 1.487(5) . ?
C007 C00H 1.392(6) . ?
C007 C00M 1.400(6) . ?
C008 C00D 1.406(6) . ?
C008 C00I 1.417(6) . ?
C009 H009 0.9500 . ?
C009 C00D 1.417(6) . ?
C00A C00C 1.408(5) . ?
C00A C00G 1.393(6) . ?
C00A C00Q 1.492(6) . ?
C00C C00J 1.407(6) . ?
C00D C00O 1.415(5) . ?
C00E H00E 0.9500 . ?
C00E C00J 1.390(6) . ?
C00E C00R 1.386(6) . ?
C00F H00A 0.9800 . ?
C00F H00B 0.9800 . ?
C00F H00C 0.9800 . ?
C00F C00J 1.501(6) . ?
C00G H00G 0.9500 . ?
C00G C00R 1.372(6) . ?
C00H H00H 0.9500 . ?
C00H C00P 1.379(6) . ?
C00I H00I 0.9500 . ?
C00I C00N 1.366(6) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.388(6) . ?
C00K C00S 1.363(8) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.400(7) . ?
C00L C00O 1.361(6) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00S 1.395(7) . ?
C00Q H00D 0.9800 . ?
C00Q H00F 0.9800 . ?
C00Q H00J 0.9800 . ?
C00R C00T 1.509(6) . ?
C00S H00S 0.9500 . ?
C00T H00Q 0.9800 . ?
C00T H00R 0.9800 . ?
C00T H00T 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S1 O2 106.53(18) . . ?
O003 S1 O004 118.29(19) . . ?
O003 S1 C00C 110.69(18) . . ?
O2 S1 C00C 98.52(16) . . ?
O004 S1 O2 107.58(17) . . ?
O004 S1 C00C 113.05(18) . . ?
C006 O2 S1 119.8(2) . . ?
C00B N3 C008 119.1(3) . . ?
O2 C006 C00B 119.4(3) . . ?
C009 C006 O2 118.4(3) . . ?
C009 C006 C00B 122.1(4) . . ?
C00H C007 C00B 118.1(4) . . ?
C00H C007 C00M 119.1(4) . . ?
C00M C007 C00B 122.7(4) . . ?
N3 C008 C00D 123.0(4) . . ?
N3 C008 C00I 117.8(4) . . ?
C00D C008 C00I 119.2(4) . . ?
C006 C009 H009 121.1 . . ?
C006 C009 C00D 117.8(4) . . ?
C00D C009 H009 121.1 . . ?
C00C C00A C00Q 126.1(4) . . ?
C00G C00A C00C 116.8(4) . . ?
C00G C00A C00Q 117.0(4) . . ?
N3 C00B C006 120.5(3) . . ?
N3 C00B C007 115.6(3) . . ?
C006 C00B C007 123.9(3) . . ?
C00A C00C S1 120.4(3) . . ?
C00J C00C S1 117.8(3) . . ?
C00J C00C C00A 121.8(3) . . ?
C008 C00D C009 117.4(3) . . ?
C008 C00D C00O 119.7(4) . . ?
C00O C00D C009 122.8(4) . . ?
C00J C00E H00E 119.1 . . ?
C00R C00E H00E 119.1 . . ?
C00R C00E C00J 121.8(4) . . ?
H00A C00F H00B 109.5 . . ?
H00A C00F H00C 109.5 . . ?
H00B C00F H00C 109.5 . . ?
C00J C00F H00A 109.5 . . ?
C00J C00F H00B 109.5 . . ?
C00J C00F H00C 109.5 . . ?
C00A C00G H00G 118.5 . . ?
C00R C00G C00A 122.9(4) . . ?
C00R C00G H00G 118.5 . . ?
C007 C00H H00H 119.7 . . ?
C00P C00H C007 120.6(4) . . ?
C00P C00H H00H 119.7 . . ?
C008 C00I H00I 120.1 . . ?
C00N C00I C008 119.7(4) . . ?
C00N C00I H00I 120.1 . . ?
C00C C00J C00F 124.8(4) . . ?
C00E C00J C00C 117.7(4) . . ?
C00E C00J C00F 117.5(4) . . ?
C00M C00K H00K 119.6 . . ?
C00S C00K H00K 119.6 . . ?
C00S C00K C00M 120.7(4) . . ?
C00N C00L H00L 119.6 . . ?
C00O C00L H00L 119.6 . . ?
C00O C00L C00N 120.8(4) . . ?
C007 C00M H00M 120.2 . . ?
C00K C00M C007 119.7(4) . . ?
C00K C00M H00M 120.2 . . ?
C00I C00N C00L 120.9(4) . . ?
C00I C00N H00N 119.6 . . ?
C00L C00N H00N 119.6 . . ?
C00D C00O H00O 120.2 . . ?
C00L C00O C00D 119.7(4) . . ?
C00L C00O H00O 120.2 . . ?
C00H C00P H00P 120.1 . . ?
C00H C00P C00S 119.7(4) . . ?
C00S C00P H00P 120.1 . . ?
C00A C00Q H00D 109.5 . . ?
C00A C00Q H00F 109.5 . . ?
C00A C00Q H00J 109.5 . . ?
H00D C00Q H00F 109.5 . . ?
H00D C00Q H00J 109.5 . . ?
H00F C00Q H00J 109.5 . . ?
C00E C00R C00T 120.3(4) . . ?
C00G C00R C00E 118.8(4) . . ?
C00G C00R C00T 120.9(4) . . ?
C00K C00S C00P 120.2(4) . . ?
C00K C00S H00S 119.9 . . ?
C00P C00S H00S 119.9 . . ?
C00R C00T H00Q 109.5 . . ?
C00R C00T H00R 109.5 . . ?
C00R C00T H00T 109.5 . . ?
H00Q C00T H00R 109.5 . . ?
H00Q C00T H00T 109.5 . . ?
H00R C00T H00T 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 O2 C006 C009 -91.0(4) . . . . ?
S1 O2 C006 C00B 91.5(4) . . . . ?
S1 C00C C00J C00E 175.6(3) . . . . ?
S1 C00C C00J C00F -6.7(5) . . . . ?
O003 S1 O2 C006 107.9(3) . . . . ?
O003 S1 C00C C00A -133.1(3) . . . . ?
O003 S1 C00C C00J 49.2(4) . . . . ?
O2 S1 C00C C00A 115.5(3) . . . . ?
O2 S1 C00C C00J -62.1(3) . . . . ?
O2 C006 C009 C00D -175.6(3) . . . . ?
O2 C006 C00B N3 175.3(3) . . . . ?
O2 C006 C00B C007 -6.2(6) . . . . ?
O004 S1 O2 C006 -19.9(3) . . . . ?
O004 S1 C00C C00A 2.2(4) . . . . ?
O004 S1 C00C C00J -175.4(3) . . . . ?
N3 C008 C00D C009 -1.5(6) . . . . ?
N3 C008 C00D C00O 178.6(4) . . . . ?
N3 C008 C00I C00N -179.0(4) . . . . ?
C006 C009 C00D C008 -0.1(6) . . . . ?
C006 C009 C00D C00O 179.8(4) . . . . ?
C007 C00H C00P C00S 1.5(7) . . . . ?
C008 N3 C00B C006 0.5(6) . . . . ?
C008 N3 C00B C007 -178.1(3) . . . . ?
C008 C00D C00O C00L 0.2(6) . . . . ?
C008 C00I C00N C00L 0.5(6) . . . . ?
C009 C006 C00B N3 -2.0(6) . . . . ?
C009 C006 C00B C007 176.4(4) . . . . ?
C009 C00D C00O C00L -179.7(4) . . . . ?
C00A C00C C00J C00E -2.0(6) . . . . ?
C00A C00C C00J C00F 175.7(4) . . . . ?
C00A C00G C00R C00E -0.5(6) . . . . ?
C00A C00G C00R C00T -179.9(4) . . . . ?
C00B N3 C008 C00D 1.2(6) . . . . ?
C00B N3 C008 C00I -178.5(4) . . . . ?
C00B C006 C009 C00D 1.8(6) . . . . ?
C00B C007 C00H C00P -178.4(4) . . . . ?
C00B C007 C00M C00K 176.9(4) . . . . ?
C00C S1 O2 C006 -137.5(3) . . . . ?
C00C C00A C00G C00R 1.0(6) . . . . ?
C00D C008 C00I C00N 1.2(6) . . . . ?
C00G C00A C00C S1 -177.3(3) . . . . ?
C00G C00A C00C C00J 0.2(6) . . . . ?
C00H C007 C00B N3 41.0(5) . . . . ?
C00H C007 C00B C006 -137.5(4) . . . . ?
C00H C007 C00M C00K 0.5(6) . . . . ?
C00H C00P C00S C00K 0.0(7) . . . . ?
C00I C008 C00D C009 178.3(4) . . . . ?
C00I C008 C00D C00O -1.6(6) . . . . ?
C00J C00E C00R C00G -1.4(6) . . . . ?
C00J C00E C00R C00T 178.0(4) . . . . ?
C00M C007 C00B N3 -135.5(4) . . . . ?
C00M C007 C00B C006 46.0(6) . . . . ?
C00M C007 C00H C00P -1.7(6) . . . . ?
C00M C00K C00S C00P -1.2(7) . . . . ?
C00N C00L C00O C00D 1.5(6) . . . . ?
C00O C00L C00N C00I -1.9(7) . . . . ?
C00Q C00A C00C S1 3.0(6) . . . . ?
C00Q C00A C00C C00J -179.5(4) . . . . ?
C00Q C00A C00G C00R -179.2(4) . . . . ?
C00R C00E C00J C00C 2.6(6) . . . . ?
C00R C00E C00J C00F -175.3(4) . . . . ?
C00S C00K C00M C007 1.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
