# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_2023042501_0m
_database_code_depnum_ccdc_archive 'CCDC 2322002'
loop_
_audit_author_name
_audit_author_address
Wang
;Zhejiang Normal University
China
;
_audit_update_record             
;
2023-12-27 deposited with the CCDC.	2024-02-28 downloaded from the CCDC.
;
_audit_creation_date             2023-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
lywang@zjnu.edu.cn
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H22 N2 O4 S'
_chemical_formula_sum            'C23 H22 N2 O4 S'
_chemical_formula_weight         422.48
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.4786(6)
_cell_length_b                   13.3933(12)
_cell_length_c                   12.7182(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.591(3)
_cell_angle_gamma                90
_cell_volume                     1081.05(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      68.467
_cell_measurement_theta_min      3.300
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.682
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0904 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8218.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14460
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.492
_diffrn_reflns_theta_min         3.547
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_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_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    0.960
_reflns_Friedel_fraction_max     0.953
_reflns_number_gt                3777
_reflns_number_total             3873
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.278
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Flack x determined using 1715 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.109
_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)+(0.0549P)²+0.0221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1B \\sim O0: within 8A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 8A
O1B \\sim O1A: within 8A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 8A
Uanis(O0) \\sim Ueq, Uanis(O1B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
3. Others
 Fixed Sof: O0(0.4) O1B(0.3) O1A(0.3)
4.a Ternary CH refined with riding coordinates:
 C00E(H00E)
4.b Secondary CH2 refined with riding coordinates:
 C00F(H00B,H00C), C00K(H00H,H00J)
4.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00G(H00G), C00I(H00I), C00L(H00L), C00M(H00M), C00P(H00P),
 C00R(H00R), C00S(H00S), C00U(H00V)
4.d X=CH2 refined with riding coordinates:
 C00J(H00D,H00F)
4.e Idealised Me refined as rotating group:
 C00Q(H00K,H00N,H00O), C00T(H00Q,H00T,H00U)
;
_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 0.57887(8) 0.62361(4) 0.18075(4) 0.04324(16) Uani 1 1 d . . . . .
O002 O 0.6678(3) 0.72088(13) 0.17727(16) 0.0565(5) Uani 1 1 d . . . . .
O003 O 0.3558(3) 0.61089(17) 0.16397(15) 0.0577(5) Uani 1 1 d . . . . .
O004 O 0.4754(4) 0.5065(2) 0.62030(17) 0.0789(7) Uani 1 1 d . . . . .
N005 N 0.6724(3) 0.57846(16) 0.30068(15) 0.0453(4) Uani 1 1 d . . . . .
C006 C 0.4257(6) 0.4789(2) 0.5201(2) 0.0631(7) Uani 1 1 d . . . . .
C007 C 0.5120(4) 0.54831(19) 0.44840(19) 0.0464(5) Uani 1 1 d . . . . .
C008 C 0.9151(4) 0.6867(2) 0.4303(2) 0.0502(6) Uani 1 1 d . . . . .
O0 O 0.2544(14) 0.4258(9) 0.4822(10) 0.058(2) Uani 0.4 1 d . U P A 2
C00A C 0.8649(4) 0.5761(2) 0.0588(2) 0.0532(6) Uani 1 1 d . . . . .
H00A H 0.934622 0.636136 0.085125 0.064 Uiso 1 1 calc R U . . .
C00B C 0.6782(4) 0.54867(18) 0.08880(17) 0.0436(5) Uani 1 1 d . . . . .
C00C C 0.5477(4) 0.51542(18) 0.35386(19) 0.0447(5) Uani 1 1 d . . . . .
C00D C 0.4888(4) 0.41690(19) 0.3025(2) 0.0480(5) Uani 1 1 d . . . . .
C00E C 0.7983(4) 0.68066(19) 0.5218(2) 0.0504(5) Uani 1 1 d . . . . .
H00E H 0.805692 0.748347 0.555496 0.060 Uiso 1 1 calc R U . . .
C00F C 0.8937(4) 0.60004(19) 0.3542(2) 0.0495(6) Uani 1 1 d . . . . .
H00B H 0.976909 0.613963 0.298564 0.059 Uiso 1 1 calc R U . . .
H00C H 0.954167 0.539917 0.394174 0.059 Uiso 1 1 calc R U . . .
C00G C 0.6629(5) 0.4015(2) -0.0184(2) 0.0592(7) Uani 1 1 d . . . . .
H00G H 0.593319 0.341489 -0.045079 0.071 Uiso 1 1 calc R U . . .
C00H C 0.8496(5) 0.4270(2) -0.0487(2) 0.0571(6) Uani 1 1 d . . . . .
C00I C 0.6448(5) 0.3477(2) 0.2938(2) 0.0606(7) Uani 1 1 d . . . . .
H00I H 0.788416 0.362881 0.322357 0.073 Uiso 1 1 calc R U . . .
C00J C 1.0322(5) 0.7644(3) 0.4174(2) 0.0656(7) Uani 1 1 d . . . . .
H00D H 1.104273 0.766018 0.359358 0.079 Uiso 1 1 calc R U . . .
H00F H 1.044452 0.818859 0.466156 0.079 Uiso 1 1 calc R U . . .
C00K C 0.5618(4) 0.65418(18) 0.4858(2) 0.0477(5) Uani 1 1 d . . . . .
H00H H 0.491273 0.667526 0.546517 0.057 Uiso 1 1 calc R U . . .
H00J H 0.499325 0.699830 0.426681 0.057 Uiso 1 1 calc R U . . .
C00L C 0.5751(5) 0.4614(2) 0.0501(2) 0.0531(6) Uani 1 1 d . . . . .
H00L H 0.446691 0.443047 0.070073 0.064 Uiso 1 1 calc R U . . .
C00M C 0.9482(4) 0.5151(2) -0.0098(3) 0.0609(7) Uani 1 1 d . . . . .
H00M H 1.075507 0.533885 -0.030627 0.073 Uiso 1 1 calc R U . . .
C00N C 0.9027(5) 0.6104(3) 0.6052(2) 0.0633(7) Uani 1 1 d . . . . .
N00O N 0.9812(6) 0.5583(4) 0.6706(3) 0.1030(12) Uani 1 1 d . . . . .
C00P C 0.5914(6) 0.2571(2) 0.2439(3) 0.0754(9) Uani 1 1 d . . . . .
H00P H 0.698469 0.209572 0.239798 0.090 Uiso 1 1 calc R U . . .
C00Q C 0.9454(7) 0.3617(3) -0.1220(3) 0.0875(11) Uani 1 1 d . . . . .
H00K H 1.084746 0.339169 -0.084524 0.131 Uiso 1 1 calc R U . . .
H00N H 0.959468 0.399666 -0.186039 0.131 Uiso 1 1 calc R U . . .
H00O H 0.854504 0.303660 -0.143227 0.131 Uiso 1 1 calc R U . . .
C00R C 0.2799(5) 0.3936(2) 0.2576(2) 0.0599(7) Uani 1 1 d . . . . .
H00R H 0.171365 0.440033 0.262524 0.072 Uiso 1 1 calc R U . . .
C00S C 0.2297(6) 0.3037(3) 0.2060(3) 0.0733(9) Uani 1 1 d . . . . .
H00S H 0.087228 0.289071 0.174416 0.088 Uiso 1 1 calc R U . . .
C00T C 0.4233(7) 0.4393(4) 0.7001(3) 0.0854(11) Uani 1 1 d . . . . .
H00Q H 0.271930 0.424772 0.683119 0.128 Uiso 1 1 calc R U . . .
H00T H 0.459875 0.470454 0.771081 0.128 Uiso 1 1 calc R U . . .
H00U H 0.502643 0.376968 0.700055 0.128 Uiso 1 1 calc R U . . .
C00U C 0.3852(7) 0.2350(3) 0.2002(3) 0.0789(10) Uani 1 1 d . . . . .
H00V H 0.349718 0.172459 0.166058 0.095 Uiso 1 1 calc R U . . .
O1B O 0.329(2) 0.4048(12) 0.4961(13) 0.062(3) Uani 0.3 1 d . U P A 2
O1A O 0.447(2) 0.3848(7) 0.5160(9) 0.073(3) Uani 0.3 1 d . U P A 1


_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 1.429(2) . ?
S001 O003 1.4281(18) . ?
S001 N005 1.639(2) . ?
S001 C00B 1.758(2) . ?
O004 C006 1.303(4) . ?
O004 C00T 1.447(4) . ?
N005 C00C 1.429(3) . ?
N005 C00F 1.487(3) . ?
C006 C007 1.489(4) . ?
C006 O0 1.325(12) . ?
C006 O1B 1.180(16) . ?
C006 O1A 1.269(10) . ?
C007 C00C 1.343(3) . ?
C007 C00K 1.510(3) . ?
C008 C00E 1.512(4) . ?
C008 C00F 1.500(3) . ?
C008 C00J 1.317(4) . ?
O0 O1B 0.556(15) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.389(3) . ?
C00A C00M 1.381(4) . ?
C00B C00L 1.386(4) . ?
C00C C00D 1.488(3) . ?
C00D C00I 1.392(4) . ?
C00D C00R 1.395(4) . ?
C00E H00E 1.0000 . ?
C00E C00K 1.549(4) . ?
C00E C00N 1.477(4) . ?
C00F H00B 0.9900 . ?
C00F H00C 0.9900 . ?
C00G H00G 0.9500 . ?
C00G C00H 1.384(4) . ?
C00G C00L 1.388(4) . ?
C00H C00M 1.384(4) . ?
C00H C00Q 1.501(4) . ?
C00I H00I 0.9500 . ?
C00I C00P 1.382(5) . ?
C00J H00D 0.9500 . ?
C00J H00F 0.9500 . ?
C00K H00H 0.9900 . ?
C00K H00J 0.9900 . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N N00O 1.126(5) . ?
C00P H00P 0.9500 . ?
C00P C00U 1.372(5) . ?
C00Q H00K 0.9800 . ?
C00Q H00N 0.9800 . ?
C00Q H00O 0.9800 . ?
C00R H00R 0.9500 . ?
C00R C00S 1.378(4) . ?
C00S H00S 0.9500 . ?
C00S C00U 1.378(5) . ?
C00T H00Q 0.9800 . ?
C00T H00T 0.9800 . ?
C00T H00U 0.9800 . ?
C00U H00V 0.9500 . ?

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 N005 106.82(11) . . ?
O002 S001 C00B 107.22(12) . . ?
O003 S001 O002 120.42(13) . . ?
O003 S001 N005 105.59(11) . . ?
O003 S001 C00B 109.10(11) . . ?
N005 S001 C00B 106.98(11) . . ?
C006 O004 C00T 117.5(3) . . ?
C00C N005 S001 121.33(16) . . ?
C00C N005 C00F 118.87(19) . . ?
C00F N005 S001 119.76(16) . . ?
O004 C006 C007 111.8(3) . . ?
O004 C006 O0 122.2(6) . . ?
O0 C006 C007 120.1(6) . . ?
O1B C006 O004 120.4(8) . . ?
O1B C006 C007 127.7(8) . . ?
O1B C006 O0 24.8(8) . . ?
O1A C006 O004 108.4(6) . . ?
O1A C006 C007 122.6(5) . . ?
C006 C007 C00K 118.5(2) . . ?
C00C C007 C006 119.8(2) . . ?
C00C C007 C00K 121.7(2) . . ?
C00F C008 C00E 117.3(2) . . ?
C00J C008 C00E 121.9(3) . . ?
C00J C008 C00F 120.8(3) . . ?
O1B O0 C006 63(2) . . ?
C00B C00A H00A 120.4 . . ?
C00M C00A H00A 120.4 . . ?
C00M C00A C00B 119.3(2) . . ?
C00A C00B S001 119.17(19) . . ?
C00L C00B S001 120.18(19) . . ?
C00L C00B C00A 120.6(2) . . ?
N005 C00C C00D 115.8(2) . . ?
C007 C00C N005 116.4(2) . . ?
C007 C00C C00D 127.5(2) . . ?
C00I C00D C00C 119.9(2) . . ?
C00I C00D C00R 118.6(3) . . ?
C00R C00D C00C 121.4(2) . . ?
C008 C00E H00E 107.1 . . ?
C008 C00E C00K 113.8(2) . . ?
C00K C00E H00E 107.1 . . ?
C00N C00E C008 111.1(2) . . ?
C00N C00E H00E 107.1 . . ?
C00N C00E C00K 110.4(2) . . ?
N005 C00F C008 113.7(2) . . ?
N005 C00F H00B 108.8 . . ?
N005 C00F H00C 108.8 . . ?
C008 C00F H00B 108.8 . . ?
C008 C00F H00C 108.8 . . ?
H00B C00F H00C 107.7 . . ?
C00H C00G H00G 119.2 . . ?
C00H C00G C00L 121.5(2) . . ?
C00L C00G H00G 119.2 . . ?
C00G C00H C00M 118.5(3) . . ?
C00G C00H C00Q 121.5(3) . . ?
C00M C00H C00Q 120.0(3) . . ?
C00D C00I H00I 119.9 . . ?
C00P C00I C00D 120.2(3) . . ?
C00P C00I H00I 119.9 . . ?
C008 C00J H00D 120.0 . . ?
C008 C00J H00F 120.0 . . ?
H00D C00J H00F 120.0 . . ?
C007 C00K C00E 116.4(2) . . ?
C007 C00K H00H 108.2 . . ?
C007 C00K H00J 108.2 . . ?
C00E C00K H00H 108.2 . . ?
C00E C00K H00J 108.2 . . ?
H00H C00K H00J 107.3 . . ?
C00B C00L C00G 118.8(2) . . ?
C00B C00L H00L 120.6 . . ?
C00G C00L H00L 120.6 . . ?
C00A C00M C00H 121.3(3) . . ?
C00A C00M H00M 119.4 . . ?
C00H C00M H00M 119.4 . . ?
N00O C00N C00E 178.4(4) . . ?
C00I C00P H00P 119.7 . . ?
C00U C00P C00I 120.6(3) . . ?
C00U C00P H00P 119.7 . . ?
C00H C00Q H00K 109.5 . . ?
C00H C00Q H00N 109.5 . . ?
C00H C00Q H00O 109.5 . . ?
H00K C00Q H00N 109.5 . . ?
H00K C00Q H00O 109.5 . . ?
H00N C00Q H00O 109.5 . . ?
C00D C00R H00R 119.8 . . ?
C00S C00R C00D 120.5(3) . . ?
C00S C00R H00R 119.8 . . ?
C00R C00S H00S 119.9 . . ?
C00U C00S C00R 120.3(3) . . ?
C00U C00S H00S 119.9 . . ?
O004 C00T H00Q 109.5 . . ?
O004 C00T H00T 109.5 . . ?
O004 C00T H00U 109.5 . . ?
H00Q C00T H00T 109.5 . . ?
H00Q C00T H00U 109.5 . . ?
H00T C00T H00U 109.5 . . ?
C00P C00U C00S 119.8(3) . . ?
C00P C00U H00V 120.1 . . ?
C00S C00U H00V 120.1 . . ?
O0 O1B C006 92(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
S001 N005 C00C C007 -120.0(2) . . . . ?
S001 N005 C00C C00D 65.2(3) . . . . ?
S001 N005 C00F C008 96.1(2) . . . . ?
S001 C00B C00L C00G -176.9(2) . . . . ?
O002 S001 N005 C00C 145.36(19) . . . . ?
O002 S001 N005 C00F -36.9(2) . . . . ?
O002 S001 C00B C00A 22.1(2) . . . . ?
O002 S001 C00B C00L -160.3(2) . . . . ?
O003 S001 N005 C00C 16.1(2) . . . . ?
O003 S001 N005 C00F -166.22(18) . . . . ?
O003 S001 C00B C00A 154.1(2) . . . . ?
O003 S001 C00B C00L -28.3(2) . . . . ?
O004 C006 C007 C00C 155.0(3) . . . . ?
O004 C006 C007 C00K -23.7(4) . . . . ?
O004 C006 O0 O1B -93(3) . . . . ?
O004 C006 O1B O0 102(3) . . . . ?
N005 S001 C00B C00A -92.2(2) . . . . ?
N005 S001 C00B C00L 85.4(2) . . . . ?
N005 C00C C00D C00I 63.4(3) . . . . ?
N005 C00C C00D C00R -113.5(3) . . . . ?
C006 C007 C00C N005 -166.6(2) . . . . ?
C006 C007 C00C C00D 7.5(4) . . . . ?
C006 C007 C00K C00E 106.3(3) . . . . ?
C007 C006 O0 O1B 116(3) . . . . ?
C007 C006 O1B O0 -81(3) . . . . ?
C007 C00C C00D C00I -110.7(3) . . . . ?
C007 C00C C00D C00R 72.4(4) . . . . ?
C008 C00E C00K C007 71.3(3) . . . . ?
O0 C006 C007 C00C -51.3(7) . . . . ?
O0 C006 C007 C00K 130.1(6) . . . . ?
C00A C00B C00L C00G 0.6(4) . . . . ?
C00B S001 N005 C00C -100.1(2) . . . . ?
C00B S001 N005 C00F 77.7(2) . . . . ?
C00B C00A C00M C00H -0.3(4) . . . . ?
C00C N005 C00F C008 -86.1(3) . . . . ?
C00C C007 C00K C00E -72.3(3) . . . . ?
C00C C00D C00I C00P -178.5(3) . . . . ?
C00C C00D C00R C00S 177.0(3) . . . . ?
C00D C00I C00P C00U 1.5(5) . . . . ?
C00D C00R C00S C00U 1.3(5) . . . . ?
C00E C008 C00F N005 58.2(3) . . . . ?
C00F N005 C00C C007 62.3(3) . . . . ?
C00F N005 C00C C00D -112.5(2) . . . . ?
C00F C008 C00E C00K -51.1(3) . . . . ?
C00F C008 C00E C00N 74.3(3) . . . . ?
C00G C00H C00M C00A 0.7(4) . . . . ?
C00H C00G C00L C00B -0.2(4) . . . . ?
C00I C00D C00R C00S 0.2(4) . . . . ?
C00I C00P C00U C00S 0.0(5) . . . . ?
C00J C008 C00E C00K 129.2(3) . . . . ?
C00J C008 C00E C00N -105.5(3) . . . . ?
C00J C008 C00F N005 -122.0(3) . . . . ?
C00K C007 C00C N005 12.0(4) . . . . ?
C00K C007 C00C C00D -173.9(2) . . . . ?
C00L C00G C00H C00M -0.5(4) . . . . ?
C00L C00G C00H C00Q 179.5(3) . . . . ?
C00M C00A C00B S001 177.2(2) . . . . ?
C00M C00A C00B C00L -0.4(4) . . . . ?
C00N C00E C00K C007 -54.4(3) . . . . ?
C00Q C00H C00M C00A -179.2(3) . . . . ?
C00R C00D C00I C00P -1.5(4) . . . . ?
C00R C00S C00U C00P -1.4(5) . . . . ?
C00T O004 C006 C007 -172.7(3) . . . . ?
C00T O004 C006 O0 34.1(7) . . . . ?
C00T O004 C006 O1B 5.1(10) . . . . ?
C00T O004 C006 O1A -34.6(7) . . . . ?
O1B C006 C007 C00C -22.7(11) . . . . ?
O1B C006 C007 C00K 158.7(10) . . . . ?
O1A C006 C007 C00C 23.7(8) . . . . ?
O1A C006 C007 C00K -154.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
