# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_zpd1_0m
_database_code_depnum_ccdc_archive 'CCDC 2335224'
loop_
_audit_author_name
_audit_author_address
'Huan-Ming Huang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2024-02-26 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H33 N O4 S'
_chemical_formula_sum            'C20 H33 N O4 S'
_chemical_formula_weight         383.53
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.1602(6)
_cell_length_b                   9.3426(4)
_cell_length_c                   17.4352(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.511(2)
_cell_angle_gamma                90
_cell_volume                     2137.03(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7446
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.13
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0902 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.8143.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0925
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24408
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.053
_diffrn_reflns_theta_min         3.531
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           1.14
_diffrn_source_power             0.07966319999999999
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3443
_reflns_number_total             4376
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0023(8)
_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   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+2.2145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H)
2.b Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C00E(H00F,H00G), C00J(H00L,H00M)
2.c Aromatic/amide H refined with riding coordinates:
 N004(H004), C008(H008), C00A(H00C), C00B(H00D), C00D(H00E)
2.d Idealised Me refined as rotating group:
 C00I(H00I,H00J,H00K), C00K(H00N,H00O,H00P), C00L(H00Q,H00R,H00S), C00M(H00T,
 H00U,H00V), C00O(H00W,H00X,H00Y), C00P(H00Z,H,HA), C00Q(H00,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.60680(5) 0.56344(7) 0.41304(3) 0.0272(2) Uani 1 1 d . . . . .
O002 O 0.70473(13) 0.5830(2) 0.38425(11) 0.0331(5) Uani 1 1 d . . . . .
O003 O 0.58674(14) 0.6239(2) 0.48622(10) 0.0338(5) Uani 1 1 d . . . . .
N004 N 0.58885(16) 0.3932(2) 0.42043(12) 0.0282(5) Uani 1 1 d . . . . .
H004 H 0.565587 0.357215 0.462294 0.034 Uiso 1 1 calc R U . . .
C005 C 0.51403(19) 0.6301(3) 0.34370(14) 0.0264(6) Uani 1 1 d . . . . .
C006 C 0.6116(2) 0.2992(3) 0.35684(15) 0.0302(6) Uani 1 1 d . . . . .
H00A H 0.667223 0.342067 0.329365 0.036 Uiso 1 1 calc R U . . .
H00B H 0.550603 0.292072 0.320043 0.036 Uiso 1 1 calc R U . . .
O007 O 0.98401(19) 0.2944(4) 0.49220(15) 0.0777(9) Uani 1 1 d . . . . .
C008 C 0.5322(2) 0.6280(3) 0.26642(16) 0.0347(6) Uani 1 1 d . . . . .
H008 H 0.595562 0.594707 0.250790 0.042 Uiso 1 1 calc R U . . .
C009 C 0.3630(2) 0.7240(3) 0.23303(15) 0.0308(6) Uani 1 1 d . . . . .
C00A C 0.3471(2) 0.7249(3) 0.31078(16) 0.0333(6) Uani 1 1 d . . . . .
H00C H 0.283968 0.758664 0.326657 0.040 Uiso 1 1 calc R U . . .
C00B C 0.4214(2) 0.6777(3) 0.36584(15) 0.0322(6) Uani 1 1 d . . . . .
H00D H 0.408601 0.678066 0.418709 0.039 Uiso 1 1 calc R U . . .
C00C C 0.6437(2) 0.1476(3) 0.38431(16) 0.0345(6) Uani 1 1 d . . . . .
C00D C 0.4569(2) 0.6748(3) 0.21233(16) 0.0382(7) Uani 1 1 d . . . . .
H00E H 0.469732 0.673320 0.159465 0.046 Uiso 1 1 calc R U . . .
C00E C 0.7257(2) 0.1572(3) 0.45268(17) 0.0403(7) Uani 1 1 d . . . . .
H00F H 0.695022 0.204468 0.496145 0.048 Uiso 1 1 calc R U . . .
H00G H 0.744502 0.058723 0.469216 0.048 Uiso 1 1 calc R U . . .
C00F C 0.2830(2) 0.7756(3) 0.17050(17) 0.0382(7) Uani 1 1 d . . . . .
O00G O 0.8727(3) 0.2290(4) 0.57351(17) 0.0920(11) Uani 1 1 d . . . . .
C00H C 0.6829(2) 0.0691(3) 0.31402(18) 0.0414(7) Uani 1 1 d . . . . .
H00H H 0.733026 0.134301 0.291575 0.050 Uiso 1 1 calc R U . . .
C00I C 0.1813(2) 0.8130(4) 0.2033(2) 0.0501(9) Uani 1 1 d . . . . .
H00I H 0.155702 0.729163 0.229558 0.075 Uiso 1 1 calc R U . . .
H00J H 0.131555 0.841479 0.161247 0.075 Uiso 1 1 calc R U . . .
H00K H 0.191620 0.892136 0.239948 0.075 Uiso 1 1 calc R U . . .
C00J C 0.8218(2) 0.2366(4) 0.43742(19) 0.0460(8) Uani 1 1 d . . . . .
H00L H 0.855174 0.187308 0.395830 0.055 Uiso 1 1 calc R U . . .
H00M H 0.803850 0.334512 0.419447 0.055 Uiso 1 1 calc R U . . .
C00K C 0.2638(3) 0.6587(4) 0.1093(2) 0.0531(9) Uani 1 1 d . . . . .
H00N H 0.327394 0.638080 0.085652 0.080 Uiso 1 1 calc R U . . .
H00O H 0.212178 0.691678 0.069659 0.080 Uiso 1 1 calc R U . . .
H00P H 0.239714 0.571621 0.133398 0.080 Uiso 1 1 calc R U . . .
C00L C 0.5516(3) 0.0711(4) 0.41419(19) 0.0483(8) Uani 1 1 d . . . . .
H00Q H 0.528301 0.124080 0.458034 0.072 Uiso 1 1 calc R U . . .
H00R H 0.571239 -0.026105 0.430506 0.072 Uiso 1 1 calc R U . . .
H00S H 0.496385 0.066292 0.373137 0.072 Uiso 1 1 calc R U . . .
C00M C 0.3232(3) 0.9108(4) 0.1336(2) 0.0492(8) Uani 1 1 d . . . . .
H00T H 0.336391 0.984593 0.173083 0.074 Uiso 1 1 calc R U . . .
H00U H 0.272315 0.945934 0.093973 0.074 Uiso 1 1 calc R U . . .
H00V H 0.386550 0.888467 0.110128 0.074 Uiso 1 1 calc R U . . .
C00N C 0.8951(3) 0.2457(4) 0.5070(2) 0.0543(9) Uani 1 1 d . . . . .
C00O C 0.5997(3) 0.0374(5) 0.2505(2) 0.0619(10) Uani 1 1 d . . . . .
H00W H 0.551256 -0.031354 0.269267 0.093 Uiso 1 1 calc R U . . .
H00X H 0.630519 -0.002958 0.205883 0.093 Uiso 1 1 calc R U . . .
H00Y H 0.563946 0.126279 0.235394 0.093 Uiso 1 1 calc R U . . .
C00P C 0.7394(3) -0.0689(4) 0.3363(2) 0.0599(10) Uani 1 1 d . . . . .
H00Z H 0.802219 -0.046240 0.367918 0.090 Uiso 1 1 calc R U . . .
H H 0.756438 -0.119235 0.289647 0.090 Uiso 1 1 calc R U . . .
HA H 0.695996 -0.130127 0.365572 0.090 Uiso 1 1 calc R U . . .
C00Q C 1.0584(3) 0.3171(6) 0.5563(3) 0.0830(14) Uani 1 1 d . . . . .
H00 H 1.127107 0.309487 0.538701 0.124 Uiso 1 1 calc R U . . .
HB H 1.049612 0.244626 0.595879 0.124 Uiso 1 1 calc R U . . .
HC H 1.049043 0.412611 0.577895 0.124 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 O002 1.4311(19) . ?
S001 O003 1.4386(19) . ?
S001 N004 1.615(2) . ?
S001 C005 1.763(3) . ?
N004 H004 0.8800 . ?
N004 C006 1.464(3) . ?
C005 C008 1.387(4) . ?
C005 C00B 1.380(4) . ?
C006 H00A 0.9900 . ?
C006 H00B 0.9900 . ?
C006 C00C 1.543(4) . ?
O007 C00N 1.300(4) . ?
O007 C00Q 1.442(4) . ?
C008 H008 0.9500 . ?
C008 C00D 1.383(4) . ?
C009 C00A 1.388(4) . ?
C009 C00D 1.393(4) . ?
C009 C00F 1.532(4) . ?
C00A H00C 0.9500 . ?
C00A C00B 1.388(4) . ?
C00B H00D 0.9500 . ?
C00C C00E 1.547(4) . ?
C00C C00H 1.551(4) . ?
C00C C00L 1.533(4) . ?
C00D H00E 0.9500 . ?
C00E H00F 0.9900 . ?
C00E H00G 0.9900 . ?
C00E C00J 1.508(4) . ?
C00F C00I 1.537(4) . ?
C00F C00K 1.534(5) . ?
C00F C00M 1.530(4) . ?
O00G C00N 1.228(4) . ?
C00H H00H 1.0000 . ?
C00H C00O 1.524(5) . ?
C00H C00P 1.523(5) . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00I H00K 0.9800 . ?
C00J H00L 0.9900 . ?
C00J H00M 0.9900 . ?
C00J C00N 1.492(4) . ?
C00K H00N 0.9800 . ?
C00K H00O 0.9800 . ?
C00K H00P 0.9800 . ?
C00L H00Q 0.9800 . ?
C00L H00R 0.9800 . ?
C00L H00S 0.9800 . ?
C00M H00T 0.9800 . ?
C00M H00U 0.9800 . ?
C00M H00V 0.9800 . ?
C00O H00W 0.9800 . ?
C00O H00X 0.9800 . ?
C00O H00Y 0.9800 . ?
C00P H00Z 0.9800 . ?
C00P H 0.9800 . ?
C00P HA 0.9800 . ?
C00Q H00 0.9800 . ?
C00Q HB 0.9800 . ?
C00Q HC 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
O002 S001 O003 119.62(11) . . ?
O002 S001 N004 107.15(11) . . ?
O002 S001 C005 107.97(12) . . ?
O003 S001 N004 106.14(12) . . ?
O003 S001 C005 107.69(12) . . ?
N004 S001 C005 107.75(12) . . ?
S001 N004 H004 120.3 . . ?
C006 N004 S001 119.37(18) . . ?
C006 N004 H004 120.3 . . ?
C008 C005 S001 119.9(2) . . ?
C00B C005 S001 120.1(2) . . ?
C00B C005 C008 120.0(2) . . ?
N004 C006 H00A 109.1 . . ?
N004 C006 H00B 109.1 . . ?
N004 C006 C00C 112.5(2) . . ?
H00A C006 H00B 107.8 . . ?
C00C C006 H00A 109.1 . . ?
C00C C006 H00B 109.1 . . ?
C00N O007 C00Q 117.7(3) . . ?
C005 C008 H008 120.4 . . ?
C00D C008 C005 119.3(2) . . ?
C00D C008 H008 120.4 . . ?
C00A C009 C00D 117.4(2) . . ?
C00A C009 C00F 123.1(2) . . ?
C00D C009 C00F 119.6(2) . . ?
C009 C00A H00C 119.3 . . ?
C00B C00A C009 121.5(2) . . ?
C00B C00A H00C 119.3 . . ?
C005 C00B C00A 119.9(2) . . ?
C005 C00B H00D 120.0 . . ?
C00A C00B H00D 120.0 . . ?
C006 C00C C00E 110.1(2) . . ?
C006 C00C C00H 106.8(2) . . ?
C00E C00C C00H 112.4(2) . . ?
C00L C00C C006 109.3(2) . . ?
C00L C00C C00E 106.7(2) . . ?
C00L C00C C00H 111.6(2) . . ?
C008 C00D C009 122.0(3) . . ?
C008 C00D H00E 119.0 . . ?
C009 C00D H00E 119.0 . . ?
C00C C00E H00F 108.3 . . ?
C00C C00E H00G 108.3 . . ?
H00F C00E H00G 107.4 . . ?
C00J C00E C00C 115.9(2) . . ?
C00J C00E H00F 108.3 . . ?
C00J C00E H00G 108.3 . . ?
C009 C00F C00I 112.1(2) . . ?
C009 C00F C00K 109.7(2) . . ?
C00K C00F C00I 108.7(3) . . ?
C00M C00F C009 108.6(2) . . ?
C00M C00F C00I 108.0(3) . . ?
C00M C00F C00K 109.8(3) . . ?
C00C C00H H00H 107.0 . . ?
C00O C00H C00C 113.7(3) . . ?
C00O C00H H00H 107.0 . . ?
C00P C00H C00C 112.7(3) . . ?
C00P C00H H00H 107.0 . . ?
C00P C00H C00O 109.2(3) . . ?
C00F C00I H00I 109.5 . . ?
C00F C00I H00J 109.5 . . ?
C00F C00I H00K 109.5 . . ?
H00I C00I H00J 109.5 . . ?
H00I C00I H00K 109.5 . . ?
H00J C00I H00K 109.5 . . ?
C00E C00J H00L 109.1 . . ?
C00E C00J H00M 109.1 . . ?
H00L C00J H00M 107.8 . . ?
C00N C00J C00E 112.5(3) . . ?
C00N C00J H00L 109.1 . . ?
C00N C00J H00M 109.1 . . ?
C00F C00K H00N 109.5 . . ?
C00F C00K H00O 109.5 . . ?
C00F C00K H00P 109.5 . . ?
H00N C00K H00O 109.5 . . ?
H00N C00K H00P 109.5 . . ?
H00O C00K H00P 109.5 . . ?
C00C C00L H00Q 109.5 . . ?
C00C C00L H00R 109.5 . . ?
C00C C00L H00S 109.5 . . ?
H00Q C00L H00R 109.5 . . ?
H00Q C00L H00S 109.5 . . ?
H00R C00L H00S 109.5 . . ?
C00F C00M H00T 109.5 . . ?
C00F C00M H00U 109.5 . . ?
C00F C00M H00V 109.5 . . ?
H00T C00M H00U 109.5 . . ?
H00T C00M H00V 109.5 . . ?
H00U C00M H00V 109.5 . . ?
O007 C00N C00J 113.1(3) . . ?
O00G C00N O007 121.2(3) . . ?
O00G C00N C00J 124.9(3) . . ?
C00H C00O H00W 109.5 . . ?
C00H C00O H00X 109.5 . . ?
C00H C00O H00Y 109.5 . . ?
H00W C00O H00X 109.5 . . ?
H00W C00O H00Y 109.5 . . ?
H00X C00O H00Y 109.5 . . ?
C00H C00P H00Z 109.5 . . ?
C00H C00P H 109.5 . . ?
C00H C00P HA 109.5 . . ?
H00Z C00P H 109.5 . . ?
H00Z C00P HA 109.5 . . ?
H C00P HA 109.5 . . ?
O007 C00Q H00 109.5 . . ?
O007 C00Q HB 109.5 . . ?
O007 C00Q HC 109.5 . . ?
H00 C00Q HB 109.5 . . ?
H00 C00Q HC 109.5 . . ?
HB C00Q HC 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
S001 N004 C006 C00C 150.84(19) . . . . ?
S001 C005 C008 C00D 177.2(2) . . . . ?
S001 C005 C00B C00A -177.5(2) . . . . ?
O002 S001 N004 C006 -46.1(2) . . . . ?
O002 S001 C005 C008 29.0(3) . . . . ?
O002 S001 C005 C00B -154.3(2) . . . . ?
O003 S001 N004 C006 -174.95(18) . . . . ?
O003 S001 C005 C008 159.4(2) . . . . ?
O003 S001 C005 C00B -23.8(3) . . . . ?
N004 S001 C005 C008 -86.4(2) . . . . ?
N004 S001 C005 C00B 90.3(2) . . . . ?
N004 C006 C00C C00E -48.3(3) . . . . ?
N004 C006 C00C C00H -170.5(2) . . . . ?
N004 C006 C00C C00L 68.6(3) . . . . ?
C005 S001 N004 C006 69.9(2) . . . . ?
C005 C008 C00D C009 -0.1(5) . . . . ?
C006 C00C C00E C00J -58.4(3) . . . . ?
C006 C00C C00H C00O -68.1(3) . . . . ?
C006 C00C C00H C00P 166.9(3) . . . . ?
C008 C005 C00B C00A -0.8(4) . . . . ?
C009 C00A C00B C005 0.8(4) . . . . ?
C00A C009 C00D C008 0.2(4) . . . . ?
C00A C009 C00F C00I -5.8(4) . . . . ?
C00A C009 C00F C00K -126.7(3) . . . . ?
C00A C009 C00F C00M 113.4(3) . . . . ?
C00B C005 C008 C00D 0.4(4) . . . . ?
C00C C00E C00J C00N 177.8(3) . . . . ?
C00D C009 C00A C00B -0.5(4) . . . . ?
C00D C009 C00F C00I 174.9(3) . . . . ?
C00D C009 C00F C00K 54.0(4) . . . . ?
C00D C009 C00F C00M -65.9(4) . . . . ?
C00E C00C C00H C00O 171.1(3) . . . . ?
C00E C00C C00H C00P 46.1(4) . . . . ?
C00E C00J C00N O007 170.3(3) . . . . ?
C00E C00J C00N O00G -19.3(6) . . . . ?
C00F C009 C00A C00B -179.8(3) . . . . ?
C00F C009 C00D C008 179.5(3) . . . . ?
C00H C00C C00E C00J 60.5(3) . . . . ?
C00L C00C C00E C00J -176.8(3) . . . . ?
C00L C00C C00H C00O 51.2(4) . . . . ?
C00L C00C C00H C00P -73.7(4) . . . . ?
C00Q O007 C00N O00G 4.9(6) . . . . ?
C00Q O007 C00N C00J 175.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
