# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_11_a
_database_code_depnum_ccdc_archive 'CCDC 2061718'
loop_
_audit_author_name
_audit_author_address
Zhangyuxia
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-02-09 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H25 N O7 S)'
_chemical_formula_sum            'C46 H50 N2 O14 S2'
_chemical_formula_weight         919.00
_chemical_absolute_configuration R
_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      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                   7.335(2)
_cell_length_b                   12.385(2)
_cell_length_c                   12.596(3)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 104.20(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     1109.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0852 after correction.
The Ratio of minimum to maximum transmission is 0.7218.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_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  0.0571
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9503
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                4505
_reflns_number_total             5040
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 1844 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0491
_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)+(0.0485P)²+0.1456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1275
_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.a Ternary CH refined with riding coordinates:
 C00F(H00F)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00T(H00Q,H00R), C00V(H00T,H00V)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00L(H00L),
 C00P(H00P), C00S(H00S), C00U(H00U)
2.d Idealised Me refined as rotating group:
 C00O(H00C,H00G,H00K), C00R(H00M,H00N,H00O), C00W(H00W,H00X,H00Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.13559(12) 0.46316(7) 0.75866(7) 0.0288(2) Uani 1 1 d . . . . .
O002 O 0.3471(4) 0.7076(2) 0.5450(2) 0.0303(6) Uani 1 1 d . . . . .
O003 O 0.2543(4) 0.7032(2) 0.8603(2) 0.0309(6) Uani 1 1 d . . . . .
O004 O 0.2966(5) 0.5292(2) 0.5476(2) 0.0405(7) Uani 1 1 d . . . . .
O005 O 0.0081(4) 0.5247(2) 0.6766(2) 0.0349(6) Uani 1 1 d . . . . .
O006 O 0.1033(4) 0.4557(3) 0.8659(2) 0.0394(6) Uani 1 1 d . . . . .
O007 O 0.5104(4) 0.4164(2) 0.9113(3) 0.0426(7) Uani 1 1 d . . . . .
O008 O 0.1487(4) 0.7796(2) 0.6941(2) 0.0357(6) Uani 1 1 d . . . . .
N009 N 0.3466(4) 0.5232(2) 0.7702(2) 0.0266(6) Uani 1 1 d . . . . .
C00A C 0.3655(5) 0.6272(3) 0.7181(3) 0.0247(7) Uani 1 1 d . . . . .
C00B C 0.3254(5) 0.6143(3) 0.5925(3) 0.0276(7) Uani 1 1 d . . . . .
C00C C 0.2408(5) 0.7132(3) 0.7533(3) 0.0272(7) Uani 1 1 d . . . . .
C00D C 0.7031(5) 0.8212(3) 0.6905(3) 0.0309(8) Uani 1 1 d . . . . .
H00D H 0.710180 0.781753 0.628797 0.037 Uiso 1 1 calc R U . . .
C00E C 0.6233(6) 0.8337(3) 0.8636(3) 0.0320(8) Uani 1 1 d . . . . .
H00E H 0.577105 0.802943 0.919053 0.038 Uiso 1 1 calc R U . . .
C00F C 0.5825(5) 0.6530(3) 0.7621(3) 0.0292(8) Uani 1 1 d . . . . .
H00F H 0.645886 0.622164 0.709064 0.035 Uiso 1 1 calc R U . . .
C00G C 0.2075(6) 0.1236(3) 0.6402(4) 0.0338(8) Uani 1 1 d . . . . .
C00H C 0.1203(5) 0.3106(3) 0.5999(3) 0.0298(8) Uani 1 1 d . . . . .
H00H H 0.077565 0.365328 0.549352 0.036 Uiso 1 1 calc R U . . .
C00I C 0.7598(6) 0.9273(4) 0.6993(3) 0.0368(9) Uani 1 1 d . . . . .
H00I H 0.805911 0.958497 0.643982 0.044 Uiso 1 1 calc R U . . .
C00J C 0.1425(5) 0.2062(3) 0.5654(3) 0.0323(8) Uani 1 1 d . . . . .
H00J H 0.113343 0.191014 0.490816 0.039 Uiso 1 1 calc R U . . .
C00K C 0.5013(6) 0.4969(3) 0.8556(3) 0.0323(8) Uani 1 1 d . . . . .
C00L C 0.7488(7) 0.9880(3) 0.7898(4) 0.0396(10) Uani 1 1 d . . . . .
H00L H 0.787043 1.059813 0.795415 0.048 Uiso 1 1 calc R U . . .
C00M C 0.3362(6) 0.7007(3) 0.4273(3) 0.0316(8) Uani 1 1 d . . . . .
H00A H 0.213106 0.675158 0.388082 0.038 Uiso 1 1 calc R U . . .
H00B H 0.430341 0.650906 0.414026 0.038 Uiso 1 1 calc R U . . .
C00N C 0.6350(5) 0.7718(3) 0.7729(3) 0.0270(7) Uani 1 1 d . . . . .
C00O C 0.3710(7) 0.8127(4) 0.3895(4) 0.0393(9) Uani 1 1 d . . . . .
H00C H 0.362311 0.811625 0.312248 0.059 Uiso 1 1 calc R U . . .
H00G H 0.494314 0.836285 0.427789 0.059 Uiso 1 1 calc R U . . .
H00K H 0.278637 0.861356 0.404547 0.059 Uiso 1 1 calc R U . . .
C00P C 0.6804(6) 0.9409(4) 0.8714(3) 0.0390(9) Uani 1 1 d . . . . .
H00P H 0.672416 0.981355 0.932330 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.1632(5) 0.3318(3) 0.7118(3) 0.0301(8) Uani 1 1 d . . . . .
C00R C 0.2344(7) 0.0116(4) 0.6012(4) 0.0461(11) Uani 1 1 d . . . . .
H00M H 0.155997 -0.037840 0.628686 0.069 Uiso 1 1 calc R U . . .
H00N H 0.363685 -0.009234 0.627497 0.069 Uiso 1 1 calc R U . . .
H00O H 0.200598 0.010064 0.522639 0.069 Uiso 1 1 calc R U . . .
C00S C 0.2244(7) 0.2508(3) 0.7889(4) 0.0404(10) Uani 1 1 d . . . . .
H00S H 0.249838 0.265454 0.863542 0.049 Uiso 1 1 calc R U . . .
C00T C 0.1494(6) 0.7810(3) 0.9089(3) 0.0341(8) Uani 1 1 d . . . . .
H00Q H 0.022368 0.788560 0.863778 0.041 Uiso 1 1 calc R U . . .
H00R H 0.210223 0.851044 0.915398 0.041 Uiso 1 1 calc R U . . .
C00U C 0.2463(7) 0.1475(3) 0.7512(4) 0.0417(10) Uani 1 1 d . . . . .
H00U H 0.288120 0.092617 0.801738 0.050 Uiso 1 1 calc R U . . .
C00V C 0.6444(6) 0.5860(3) 0.8671(4) 0.0364(9) Uani 1 1 d . . . . .
H00T H 0.769214 0.556521 0.873897 0.044 Uiso 1 1 calc R U . . .
H00V H 0.645399 0.629865 0.931027 0.044 Uiso 1 1 calc R U . . .
C00W C 0.1459(7) 0.7385(4) 1.0203(4) 0.0460(11) Uani 1 1 d . . . . .
H00W H 0.084644 0.669469 1.012720 0.069 Uiso 1 1 calc R U . . .
H00X H 0.078547 0.788027 1.055300 0.069 Uiso 1 1 calc R U . . .
H00Y H 0.272421 0.730959 1.063963 0.069 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 O005 1.431(3) . ?
S001 O006 1.431(3) . ?
S001 N009 1.691(3) . ?
S001 C00Q 1.759(4) . ?
O002 C00B 1.328(4) . ?
O002 C00M 1.467(4) . ?
O003 C00C 1.333(4) . ?
O003 C00T 1.458(4) . ?
O004 C00B 1.191(5) . ?
O007 C00K 1.212(5) . ?
O008 C00C 1.200(5) . ?
N009 C00A 1.467(5) . ?
N009 C00K 1.398(5) . ?
C00A C00B 1.544(5) . ?
C00A C00C 1.539(5) . ?
C00A C00F 1.584(5) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.373(6) . ?
C00D C00N 1.399(5) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.396(5) . ?
C00E C00P 1.389(6) . ?
C00F H00F 0.9800 . ?
C00F C00N 1.518(5) . ?
C00F C00V 1.533(5) . ?
C00G C00J 1.393(6) . ?
C00G C00R 1.501(6) . ?
C00G C00U 1.389(6) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.386(6) . ?
C00H C00Q 1.391(5) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.385(6) . ?
C00J H00J 0.9300 . ?
C00K C00V 1.504(6) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.380(6) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00M C00O 1.509(6) . ?
C00O H00C 0.9600 . ?
C00O H00G 0.9600 . ?
C00O H00K 0.9600 . ?
C00P H00P 0.9300 . ?
C00Q C00S 1.393(5) . ?
C00R H00M 0.9600 . ?
C00R H00N 0.9600 . ?
C00R H00O 0.9600 . ?
C00S H00S 0.9300 . ?
C00S C00U 1.388(6) . ?
C00T H00Q 0.9700 . ?
C00T H00R 0.9700 . ?
C00T C00W 1.504(6) . ?
C00U H00U 0.9300 . ?
C00V H00T 0.9700 . ?
C00V H00V 0.9700 . ?
C00W H00W 0.9600 . ?
C00W H00X 0.9600 . ?
C00W H00Y 0.9600 . ?

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
O005 S001 N009 104.47(17) . . ?
O005 S001 C00Q 111.00(18) . . ?
O006 S001 O005 119.08(18) . . ?
O006 S001 N009 107.91(17) . . ?
O006 S001 C00Q 108.48(19) . . ?
N009 S001 C00Q 104.88(17) . . ?
C00B O002 C00M 115.0(3) . . ?
C00C O003 C00T 116.6(3) . . ?
C00A N009 S001 122.2(2) . . ?
C00K N009 S001 121.1(3) . . ?
C00K N009 C00A 113.6(3) . . ?
N009 C00A C00B 110.7(3) . . ?
N009 C00A C00C 110.5(3) . . ?
N009 C00A C00F 102.6(3) . . ?
C00B C00A C00F 107.5(3) . . ?
C00C C00A C00B 112.9(3) . . ?
C00C C00A C00F 112.1(3) . . ?
O002 C00B C00A 111.0(3) . . ?
O004 C00B O002 125.7(3) . . ?
O004 C00B C00A 123.0(3) . . ?
O003 C00C C00A 109.0(3) . . ?
O008 C00C O003 125.6(3) . . ?
O008 C00C C00A 125.4(3) . . ?
C00I C00D H00D 119.5 . . ?
C00I C00D C00N 121.0(4) . . ?
C00N C00D H00D 119.5 . . ?
C00N C00E H00E 119.8 . . ?
C00P C00E H00E 119.8 . . ?
C00P C00E C00N 120.4(4) . . ?
C00A C00F H00F 106.7 . . ?
C00N C00F C00A 116.0(3) . . ?
C00N C00F H00F 106.7 . . ?
C00N C00F C00V 115.6(3) . . ?
C00V C00F C00A 104.6(3) . . ?
C00V C00F H00F 106.7 . . ?
C00J C00G C00R 120.6(4) . . ?
C00U C00G C00J 118.4(4) . . ?
C00U C00G C00R 121.0(4) . . ?
C00J C00H H00H 120.7 . . ?
C00J C00H C00Q 118.6(4) . . ?
C00Q C00H H00H 120.7 . . ?
C00D C00I H00I 119.7 . . ?
C00D C00I C00L 120.6(4) . . ?
C00L C00I H00I 119.7 . . ?
C00G C00J H00J 119.3 . . ?
C00H C00J C00G 121.3(4) . . ?
C00H C00J H00J 119.3 . . ?
O007 C00K N009 123.8(4) . . ?
O007 C00K C00V 127.6(4) . . ?
N009 C00K C00V 108.6(3) . . ?
C00I C00L H00L 120.4 . . ?
C00P C00L C00I 119.3(4) . . ?
C00P C00L H00L 120.4 . . ?
O002 C00M H00A 110.3 . . ?
O002 C00M H00B 110.3 . . ?
O002 C00M C00O 107.1(3) . . ?
H00A C00M H00B 108.6 . . ?
C00O C00M H00A 110.3 . . ?
C00O C00M H00B 110.3 . . ?
C00D C00N C00F 119.1(3) . . ?
C00E C00N C00D 118.1(4) . . ?
C00E C00N C00F 122.7(3) . . ?
C00M C00O H00C 109.5 . . ?
C00M C00O H00G 109.5 . . ?
C00M C00O H00K 109.5 . . ?
H00C C00O H00G 109.5 . . ?
H00C C00O H00K 109.5 . . ?
H00G C00O H00K 109.5 . . ?
C00E C00P H00P 119.7 . . ?
C00L C00P C00E 120.6(4) . . ?
C00L C00P H00P 119.7 . . ?
C00H C00Q S001 119.9(3) . . ?
C00H C00Q C00S 121.7(4) . . ?
C00S C00Q S001 118.4(3) . . ?
C00G C00R H00M 109.5 . . ?
C00G C00R H00N 109.5 . . ?
C00G C00R H00O 109.5 . . ?
H00M C00R H00N 109.5 . . ?
H00M C00R H00O 109.5 . . ?
H00N C00R H00O 109.5 . . ?
C00Q C00S H00S 121.0 . . ?
C00U C00S C00Q 118.0(4) . . ?
C00U C00S H00S 121.0 . . ?
O003 C00T H00Q 110.3 . . ?
O003 C00T H00R 110.3 . . ?
O003 C00T C00W 107.0(3) . . ?
H00Q C00T H00R 108.6 . . ?
C00W C00T H00Q 110.3 . . ?
C00W C00T H00R 110.3 . . ?
C00G C00U H00U 119.0 . . ?
C00S C00U C00G 121.9(4) . . ?
C00S C00U H00U 119.0 . . ?
C00F C00V H00T 110.7 . . ?
C00F C00V H00V 110.7 . . ?
C00K C00V C00F 105.2(3) . . ?
C00K C00V H00T 110.7 . . ?
C00K C00V H00V 110.7 . . ?
H00T C00V H00V 108.8 . . ?
C00T C00W H00W 109.5 . . ?
C00T C00W H00X 109.5 . . ?
C00T C00W H00Y 109.5 . . ?
H00W C00W H00X 109.5 . . ?
H00W C00W H00Y 109.5 . . ?
H00X C00W H00Y 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 N009 C00A C00B -70.8(3) . . . . ?
S001 N009 C00A C00C 55.1(4) . . . . ?
S001 N009 C00A C00F 174.8(2) . . . . ?
S001 N009 C00K O007 16.8(5) . . . . ?
S001 N009 C00K C00V -161.1(3) . . . . ?
S001 C00Q C00S C00U -179.8(4) . . . . ?
O005 S001 N009 C00A 10.2(3) . . . . ?
O005 S001 N009 C00K 169.2(3) . . . . ?
O005 S001 C00Q C00H 21.1(4) . . . . ?
O005 S001 C00Q C00S -157.5(3) . . . . ?
O006 S001 N009 C00A -117.4(3) . . . . ?
O006 S001 N009 C00K 41.5(3) . . . . ?
O006 S001 C00Q C00H 153.7(3) . . . . ?
O006 S001 C00Q C00S -24.9(4) . . . . ?
O007 C00K C00V C00F 167.9(4) . . . . ?
N009 S001 C00Q C00H -91.2(3) . . . . ?
N009 S001 C00Q C00S 90.2(3) . . . . ?
N009 C00A C00B O002 -178.4(3) . . . . ?
N009 C00A C00B O004 -4.8(5) . . . . ?
N009 C00A C00C O003 42.2(4) . . . . ?
N009 C00A C00C O008 -138.9(4) . . . . ?
N009 C00A C00F C00N -150.6(3) . . . . ?
N009 C00A C00F C00V -22.0(4) . . . . ?
N009 C00K C00V C00F -14.2(4) . . . . ?
C00A N009 C00K O007 177.4(3) . . . . ?
C00A N009 C00K C00V -0.6(4) . . . . ?
C00A C00F C00N C00D -99.3(4) . . . . ?
C00A C00F C00N C00E 82.6(4) . . . . ?
C00A C00F C00V C00K 22.2(4) . . . . ?
C00B O002 C00M C00O -177.9(3) . . . . ?
C00B C00A C00C O003 166.7(3) . . . . ?
C00B C00A C00C O008 -14.3(5) . . . . ?
C00B C00A C00F C00N 92.7(4) . . . . ?
C00B C00A C00F C00V -138.7(3) . . . . ?
C00C O003 C00T C00W 166.3(3) . . . . ?
C00C C00A C00B O002 57.1(4) . . . . ?
C00C C00A C00B O004 -129.3(4) . . . . ?
C00C C00A C00F C00N -32.0(4) . . . . ?
C00C C00A C00F C00V 96.6(4) . . . . ?
C00D C00I C00L C00P 0.1(7) . . . . ?
C00F C00A C00B O002 -67.0(4) . . . . ?
C00F C00A C00B O004 106.5(4) . . . . ?
C00F C00A C00C O003 -71.6(4) . . . . ?
C00F C00A C00C O008 107.3(4) . . . . ?
C00H C00Q C00S C00U 1.6(7) . . . . ?
C00I C00D C00N C00E 1.0(6) . . . . ?
C00I C00D C00N C00F -177.2(4) . . . . ?
C00I C00L C00P C00E 0.1(7) . . . . ?
C00J C00G C00U C00S -0.9(7) . . . . ?
C00J C00H C00Q S001 -179.6(3) . . . . ?
C00J C00H C00Q C00S -1.1(6) . . . . ?
C00K N009 C00A C00B 128.9(3) . . . . ?
C00K N009 C00A C00C -105.3(4) . . . . ?
C00K N009 C00A C00F 14.4(4) . . . . ?
C00M O002 C00B O004 -1.0(6) . . . . ?
C00M O002 C00B C00A 172.4(3) . . . . ?
C00N C00D C00I C00L -0.7(6) . . . . ?
C00N C00E C00P C00L 0.2(7) . . . . ?
C00N C00F C00V C00K 151.0(3) . . . . ?
C00P C00E C00N C00D -0.8(6) . . . . ?
C00P C00E C00N C00F 177.4(4) . . . . ?
C00Q S001 N009 C00A 127.1(3) . . . . ?
C00Q S001 N009 C00K -74.0(3) . . . . ?
C00Q C00H C00J C00G -0.4(6) . . . . ?
C00Q C00S C00U C00G -0.6(7) . . . . ?
C00R C00G C00J C00H -178.7(4) . . . . ?
C00R C00G C00U C00S 179.3(4) . . . . ?
C00T O003 C00C O008 -0.9(5) . . . . ?
C00T O003 C00C C00A 178.1(3) . . . . ?
C00U C00G C00J C00H 1.4(6) . . . . ?
C00V C00F C00N C00D 137.7(4) . . . . ?
C00V C00F C00N C00E -40.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
