# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_cjh_713_0ma
_database_code_depnum_ccdc_archive 'CCDC 2350331'
loop_
_audit_author_name
_audit_author_address
'jianlong Ding'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-01-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H17 N O3'
_chemical_formula_sum            'C22 H17 N O3'
_chemical_formula_weight         343.36
_chemical_absolute_configuration ?
_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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   6.6589(6)
_cell_length_b                   7.2608(6)
_cell_length_c                   35.493(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1716.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      63.143
_cell_measurement_theta_min      4.984
_shelx_estimated_absorpt_T_max   0.858
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.3596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1667 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.4775.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            11909
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.165
_diffrn_reflns_theta_min         2.490
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                2614
_reflns_number_total             3090
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.216
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      1.062
_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)+(0.1052P)²+0.0782P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C007(H007), C00A(H00A), C00E(H00E), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P)
2.b Idealised Me refined as rotating group:
 C00Q(H00B,H00C,H00D)
;
_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
O001 O 0.0136(4) 0.5779(4) 0.37523(7) 0.0483(7) Uani 1 1 d . . . . .
O002 O -0.2458(5) 0.7670(5) 0.38034(9) 0.0636(9) Uani 1 1 d . . . . .
N003 N 0.3293(5) 0.4306(5) 0.34175(9) 0.0482(8) Uani 1 1 d . . . . .
H003 H 0.255722 0.521045 0.334384 0.058 Uiso 1 1 calc R U . . .
O004 O 0.3746(5) 0.2274(6) 0.38981(10) 0.0787(12) Uani 1 1 d . . . . .
C005 C -0.1575(6) 0.6170(6) 0.39321(10) 0.0456(9) Uani 1 1 d . . . . .
C006 C 0.4924(5) 0.3832(6) 0.31855(10) 0.0408(8) Uani 1 1 d . . . . .
C007 C 0.6683(5) 0.2987(6) 0.33230(11) 0.0440(9) Uani 1 1 d . . . . .
H007 H 0.678686 0.271303 0.357824 0.053 Uiso 1 1 calc R U . . .
C008 C -0.0372(6) 0.3611(6) 0.41977(10) 0.0418(9) Uani 1 1 d . . . . .
C009 C 0.8133(5) 0.2975(6) 0.26940(10) 0.0408(8) Uani 1 1 d . . . . .
C00A C 0.8219(5) 0.2569(6) 0.30896(11) 0.0451(9) Uani 1 1 d . . . . .
H00A H 0.935913 0.200520 0.318743 0.054 Uiso 1 1 calc R U . . .
C00B C 0.0904(6) 0.4162(6) 0.39138(10) 0.0443(9) Uani 1 1 d . . . . .
C00C C 0.2758(6) 0.3476(6) 0.37487(12) 0.0475(9) Uani 1 1 d . . . . .
C00D C -0.0273(5) 0.1974(6) 0.44479(10) 0.0449(9) Uani 1 1 d . . . . .
C00E C 0.9712(6) 0.2548(6) 0.24506(12) 0.0494(10) Uani 1 1 d . . . . .
H00E H 1.086105 0.198095 0.254379 0.059 Uiso 1 1 calc R U . . .
C00F C 0.6367(5) 0.3813(5) 0.25574(10) 0.0398(8) Uani 1 1 d . . . . .
C00G C 0.4785(6) 0.4228(6) 0.28053(10) 0.0437(9) Uani 1 1 d . . . . .
H00G H 0.362528 0.477745 0.271213 0.052 Uiso 1 1 calc R U . . .
C00H C -0.1969(6) 0.4912(6) 0.42074(11) 0.0451(9) Uani 1 1 d . . . . .
H00H H -0.306537 0.490601 0.436969 0.054 Uiso 1 1 calc R U . . .
C00I C 0.6252(6) 0.4193(6) 0.21586(11) 0.0485(9) Uani 1 1 d . . . . .
H00I H 0.509998 0.472227 0.205750 0.058 Uiso 1 1 calc R U . . .
C00J C 0.0617(7) 0.0337(6) 0.43384(13) 0.0540(11) Uani 1 1 d . . . . .
H00J H 0.121246 0.025153 0.410207 0.065 Uiso 1 1 calc R U . . .
C00K C 0.7816(7) 0.3779(7) 0.19333(12) 0.0569(11) Uani 1 1 d . . . . .
H00K H 0.772218 0.404386 0.167756 0.068 Uiso 1 1 calc R U . . .
C00L C -0.1189(7) 0.2040(8) 0.48004(12) 0.0584(12) Uani 1 1 d . . . . .
H00L H -0.182122 0.311652 0.487849 0.070 Uiso 1 1 calc R U . . .
C00M C 0.9573(7) 0.2968(7) 0.20690(12) 0.0551(11) Uani 1 1 d . . . . .
H00M H 1.063360 0.271111 0.190688 0.066 Uiso 1 1 calc R U . . .
C00N C -0.1168(8) 0.0519(8) 0.50357(14) 0.0703(14) Uani 1 1 d . . . . .
H00N H -0.175299 0.059193 0.527316 0.084 Uiso 1 1 calc R U . . .
C00O C -0.0294(7) -0.1087(8) 0.49212(14) 0.0645(13) Uani 1 1 d . . . . .
H00O H -0.032572 -0.211646 0.507689 0.077 Uiso 1 1 calc R U . . .
C00P C 0.0632(7) -0.1182(7) 0.45766(14) 0.0607(12) Uani 1 1 d . . . . .
H00P H 0.126881 -0.226257 0.450237 0.073 Uiso 1 1 calc R U . . .
C00Q C -0.4192(7) 0.8259(8) 0.40100(15) 0.0693(14) Uani 1 1 d . . . . .
H00B H -0.476165 0.932423 0.389081 0.104 Uiso 1 1 calc R U . . .
H00C H -0.380817 0.856155 0.426330 0.104 Uiso 1 1 calc R U . . .
H00D H -0.516681 0.728504 0.401446 0.104 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
O001 C005 1.337(5) . ?
O001 C00B 1.403(5) . ?
O002 C005 1.319(5) . ?
O002 C00Q 1.433(5) . ?
N003 H003 0.8600 . ?
N003 C006 1.406(5) . ?
N003 C00C 1.368(5) . ?
O004 C00C 1.214(5) . ?
C005 C00H 1.363(5) . ?
C006 C007 1.409(5) . ?
C006 C00G 1.383(5) . ?
C007 H007 0.9300 . ?
C007 C00A 1.351(5) . ?
C008 C00B 1.378(5) . ?
C008 C00D 1.485(6) . ?
C008 C00H 1.423(5) . ?
C009 C00A 1.436(5) . ?
C009 C00E 1.396(5) . ?
C009 C00F 1.410(5) . ?
C00A H00A 0.9300 . ?
C00B C00C 1.455(5) . ?
C00D C00J 1.384(6) . ?
C00D C00L 1.393(5) . ?
C00E H00E 0.9300 . ?
C00E C00M 1.391(6) . ?
C00F C00G 1.405(5) . ?
C00F C00I 1.444(5) . ?
C00G H00G 0.9300 . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00K 1.347(6) . ?
C00J H00J 0.9300 . ?
C00J C00P 1.390(6) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.395(7) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.385(7) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00O 1.365(8) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.371(7) . ?
C00P H00P 0.9300 . ?
C00Q H00B 0.9600 . ?
C00Q H00C 0.9600 . ?
C00Q H00D 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
C005 O001 C00B 107.0(3) . . ?
C005 O002 C00Q 115.3(4) . . ?
C006 N003 H003 116.7 . . ?
C00C N003 H003 116.7 . . ?
C00C N003 C006 126.6(3) . . ?
O001 C005 C00H 111.4(4) . . ?
O002 C005 O001 112.9(3) . . ?
O002 C005 C00H 135.7(4) . . ?
N003 C006 C007 123.1(3) . . ?
C00G C006 N003 118.0(3) . . ?
C00G C006 C007 119.0(3) . . ?
C006 C007 H007 119.5 . . ?
C00A C007 C006 121.0(4) . . ?
C00A C007 H007 119.5 . . ?
C00B C008 C00D 130.0(4) . . ?
C00B C008 C00H 106.6(3) . . ?
C00H C008 C00D 123.4(3) . . ?
C00E C009 C00A 122.0(4) . . ?
C00E C009 C00F 120.7(3) . . ?
C00F C009 C00A 117.3(3) . . ?
C007 C00A C009 121.6(4) . . ?
C007 C00A H00A 119.2 . . ?
C009 C00A H00A 119.2 . . ?
O001 C00B C00C 115.6(3) . . ?
C008 C00B O001 108.5(3) . . ?
C008 C00B C00C 135.9(4) . . ?
N003 C00C C00B 114.6(3) . . ?
O004 C00C N003 123.4(4) . . ?
O004 C00C C00B 122.0(4) . . ?
C00J C00D C008 122.6(3) . . ?
C00J C00D C00L 118.0(4) . . ?
C00L C00D C008 119.3(4) . . ?
C009 C00E H00E 119.9 . . ?
C00M C00E C009 120.2(4) . . ?
C00M C00E H00E 119.9 . . ?
C009 C00F C00I 117.6(3) . . ?
C00G C00F C009 120.2(3) . . ?
C00G C00F C00I 122.2(3) . . ?
C006 C00G C00F 121.1(3) . . ?
C006 C00G H00G 119.5 . . ?
C00F C00G H00G 119.5 . . ?
C005 C00H C008 106.5(3) . . ?
C005 C00H H00H 126.8 . . ?
C008 C00H H00H 126.8 . . ?
C00F C00I H00I 120.1 . . ?
C00K C00I C00F 119.9(4) . . ?
C00K C00I H00I 120.1 . . ?
C00D C00J H00J 119.5 . . ?
C00D C00J C00P 120.9(4) . . ?
C00P C00J H00J 119.5 . . ?
C00I C00K H00K 118.7 . . ?
C00I C00K C00M 122.5(4) . . ?
C00M C00K H00K 118.7 . . ?
C00D C00L H00L 119.7 . . ?
C00N C00L C00D 120.7(5) . . ?
C00N C00L H00L 119.7 . . ?
C00E C00M C00K 119.0(4) . . ?
C00E C00M H00M 120.5 . . ?
C00K C00M H00M 120.5 . . ?
C00L C00N H00N 119.8 . . ?
C00O C00N C00L 120.4(5) . . ?
C00O C00N H00N 119.8 . . ?
C00N C00O H00O 120.0 . . ?
C00N C00O C00P 120.0(5) . . ?
C00P C00O H00O 120.0 . . ?
C00J C00P H00P 120.0 . . ?
C00O C00P C00J 120.0(5) . . ?
C00O C00P H00P 120.0 . . ?
O002 C00Q H00B 109.5 . . ?
O002 C00Q H00C 109.5 . . ?
O002 C00Q H00D 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
H00B C00Q H00D 109.5 . . ?
H00C C00Q H00D 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
O001 C005 C00H C008 -0.5(5) . . . . ?
O001 C00B C00C N003 -11.3(5) . . . . ?
O001 C00B C00C O004 168.0(4) . . . . ?
O002 C005 C00H C008 -179.9(5) . . . . ?
N003 C006 C007 C00A -179.5(4) . . . . ?
N003 C006 C00G C00F 179.2(4) . . . . ?
C005 O001 C00B C008 -0.9(4) . . . . ?
C005 O001 C00B C00C 178.5(3) . . . . ?
C006 N003 C00C O004 5.4(7) . . . . ?
C006 N003 C00C C00B -175.3(4) . . . . ?
C006 C007 C00A C009 0.4(6) . . . . ?
C007 C006 C00G C00F -0.5(6) . . . . ?
C008 C00B C00C N003 167.8(4) . . . . ?
C008 C00B C00C O004 -12.9(8) . . . . ?
C008 C00D C00J C00P -178.2(4) . . . . ?
C008 C00D C00L C00N 178.2(4) . . . . ?
C009 C00E C00M C00K -1.5(7) . . . . ?
C009 C00F C00G C006 0.2(6) . . . . ?
C009 C00F C00I C00K -1.3(6) . . . . ?
C00A C009 C00E C00M -179.9(4) . . . . ?
C00A C009 C00F C00G 0.3(6) . . . . ?
C00A C009 C00F C00I -178.8(4) . . . . ?
C00B O001 C005 O002 -179.6(3) . . . . ?
C00B O001 C005 C00H 0.8(4) . . . . ?
C00B C008 C00D C00J -28.8(7) . . . . ?
C00B C008 C00D C00L 154.4(4) . . . . ?
C00B C008 C00H C005 -0.1(4) . . . . ?
C00C N003 C006 C007 -27.1(6) . . . . ?
C00C N003 C006 C00G 153.2(4) . . . . ?
C00D C008 C00B O001 178.3(4) . . . . ?
C00D C008 C00B C00C -0.8(8) . . . . ?
C00D C008 C00H C005 -178.0(4) . . . . ?
C00D C00J C00P C00O 1.9(7) . . . . ?
C00D C00L C00N C00O -1.8(8) . . . . ?
C00E C009 C00A C007 -180.0(4) . . . . ?
C00E C009 C00F C00G 179.7(4) . . . . ?
C00E C009 C00F C00I 0.6(6) . . . . ?
C00F C009 C00A C007 -0.6(6) . . . . ?
C00F C009 C00E C00M 0.8(6) . . . . ?
C00F C00I C00K C00M 0.6(7) . . . . ?
C00G C006 C007 C00A 0.2(6) . . . . ?
C00G C00F C00I C00K 179.6(4) . . . . ?
C00H C008 C00B O001 0.6(4) . . . . ?
C00H C008 C00B C00C -178.6(5) . . . . ?
C00H C008 C00D C00J 148.6(4) . . . . ?
C00H C008 C00D C00L -28.2(6) . . . . ?
C00I C00F C00G C006 179.3(4) . . . . ?
C00I C00K C00M C00E 0.8(7) . . . . ?
C00J C00D C00L C00N 1.3(7) . . . . ?
C00L C00D C00J C00P -1.4(7) . . . . ?
C00L C00N C00O C00P 2.3(8) . . . . ?
C00N C00O C00P C00J -2.3(8) . . . . ?
C00Q O002 C005 O001 -174.0(4) . . . . ?
C00Q O002 C005 C00H 5.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cjh_794_dcm_pe_1_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2350332'
loop_
_audit_author_name
_audit_author_address
'jianlong Ding'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_audit_creation_date             2024-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 N O4 S'
_chemical_formula_sum            'C24 H23 N O4 S'
_chemical_formula_weight         421.49
_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                   8.2559(18)
_cell_length_b                   8.8452(19)
_cell_length_c                   14.980(3)
_cell_angle_alpha                85.641(9)
_cell_angle_beta                 77.342(9)
_cell_angle_gamma                86.001(9)
_cell_volume                     1062.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      68.257
_cell_measurement_theta_min      5.022
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.501
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1295 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.7768.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22133
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.447
_diffrn_reflns_theta_min         5.022
_diffrn_ambient_temperature      273.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3603
_reflns_number_total             3747
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.191
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.070
_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)+(0.0541P)²+0.3312P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N004(H004), C00A(H00A), C00D(H00D), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T)
2.b Idealised Me refined as rotating group:
 C00E(H00B,H00C,H00E), C00H(H00F,H00G,H00H), C00U(H00I,H00U,H00V)
;
_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 0.47408(5) 0.21193(4) 0.41130(3) 0.04170(15) Uani 1 1 d . . . . .
O002 O 0.66376(15) 0.46329(14) 0.32856(9) 0.0523(3) Uani 1 1 d . . . . .
O003 O 0.35773(17) 0.09270(14) 0.43777(9) 0.0558(3) Uani 1 1 d . . . . .
N004 N 0.46322(18) 0.59905(16) 0.26870(11) 0.0509(4) Uani 1 1 d . . . . .
H004 H 0.358330 0.604017 0.269997 0.061 Uiso 1 1 calc R U . . .
O005 O -0.05942(18) 0.2007(2) 0.50979(10) 0.0721(4) Uani 1 1 d . . . . .
O006 O 0.14144(19) 0.3448(2) 0.52978(11) 0.0779(5) Uani 1 1 d . . . . .
C007 C 0.4055(2) 0.35556(18) 0.34435(12) 0.0416(4) Uani 1 1 d . . . . .
C008 C 0.2350(2) 0.38799(19) 0.22305(13) 0.0465(4) Uani 1 1 d . . . . .
C009 C 0.5217(2) 0.47153(18) 0.31364(11) 0.0416(4) Uani 1 1 d . . . . .
C00A C 0.7090(2) 0.75218(18) 0.22582(12) 0.0452(4) Uani 1 1 d . . . . .
H00A H 0.766782 0.688702 0.261909 0.054 Uiso 1 1 calc R U . . .
C00B C 0.2417(2) 0.35107(18) 0.32163(12) 0.0448(4) Uani 1 1 d . . . . .
C00C C 0.5507(2) 0.72154(18) 0.22126(12) 0.0425(4) Uani 1 1 d . . . . .
C00D C 0.0995(2) 0.3132(2) 0.37958(14) 0.0583(5) Uani 1 1 d . . . . .
H00D H 0.010081 0.299645 0.353061 0.070 Uiso 1 1 calc R U . . .
C00E C 0.6650(2) 0.1295(2) 0.35221(14) 0.0585(5) Uani 1 1 d . . . . .
H00B H 0.714554 0.064297 0.394252 0.088 Uiso 1 1 calc R U . . .
H00C H 0.738562 0.208212 0.325847 0.088 Uiso 1 1 calc R U . . .
H00E H 0.645520 0.071244 0.304431 0.088 Uiso 1 1 calc R U . . .
C00F C 0.7848(2) 0.88082(19) 0.17549(12) 0.0449(4) Uani 1 1 d . . . . .
C00G C 0.6962(2) 0.97967(19) 0.12193(12) 0.0490(4) Uani 1 1 d . . . . .
C00H C 0.5246(2) 0.2800(2) 0.50909(13) 0.0521(4) Uani 1 1 d . . . . .
H00F H 0.427045 0.327478 0.545848 0.078 Uiso 1 1 calc R U . . .
H00G H 0.608382 0.352848 0.490231 0.078 Uiso 1 1 calc R U . . .
H00H H 0.565880 0.196834 0.544355 0.078 Uiso 1 1 calc R U . . .
C00I C 0.0692(2) 0.2909(3) 0.47910(15) 0.0601(5) Uani 1 1 d . . . . .
C00J C 0.4626(2) 0.8205(2) 0.16718(13) 0.0506(4) Uani 1 1 d . . . . .
H00J H 0.354941 0.799916 0.164372 0.061 Uiso 1 1 calc R U . . .
C00K C 0.1027(2) 0.4787(2) 0.20024(15) 0.0586(5) Uani 1 1 d . . . . .
H00K H 0.015971 0.512443 0.246459 0.070 Uiso 1 1 calc R U . . .
C00L C 0.5329(2) 0.9447(2) 0.11946(13) 0.0534(4) Uani 1 1 d . . . . .
H00L H 0.472571 1.007816 0.084533 0.064 Uiso 1 1 calc R U . . .
C00M C 0.9472(2) 0.9175(2) 0.18029(14) 0.0568(5) Uani 1 1 d . . . . .
H00M H 1.008151 0.853130 0.214294 0.068 Uiso 1 1 calc R U . . .
C00N C 0.3601(2) 0.3371(2) 0.15249(13) 0.0541(4) Uani 1 1 d . . . . .
H00N H 0.449777 0.277285 0.166034 0.065 Uiso 1 1 calc R U . . .
C00O C 0.7726(3) 1.1110(2) 0.07540(15) 0.0639(5) Uani 1 1 d . . . . .
H00O H 0.715743 1.175978 0.039532 0.077 Uiso 1 1 calc R U . . .
C00P C 0.0995(3) 0.5187(3) 0.10984(17) 0.0696(6) Uani 1 1 d . . . . .
H00P H 0.012269 0.581501 0.095724 0.084 Uiso 1 1 calc R U . . .
C00Q C 0.2240(3) 0.4667(3) 0.04039(16) 0.0704(6) Uani 1 1 d . . . . .
H00Q H 0.220985 0.493550 -0.020496 0.084 Uiso 1 1 calc R U . . .
C00R C 0.3530(3) 0.3744(3) 0.06182(15) 0.0651(5) Uani 1 1 d . . . . .
H00R H 0.436141 0.336830 0.015091 0.078 Uiso 1 1 calc R U . . .
C00S C 1.0150(3) 1.0456(3) 0.13584(17) 0.0708(6) Uani 1 1 d . . . . .
H00S H 1.120682 1.069026 0.140781 0.085 Uiso 1 1 calc R U . . .
C00T C 0.9268(3) 1.1426(2) 0.08266(17) 0.0753(7) Uani 1 1 d . . . . .
H00T H 0.974824 1.229410 0.052128 0.090 Uiso 1 1 calc R U . . .
C00U C -0.0963(3) 0.1610(4) 0.60633(16) 0.0885(8) Uani 1 1 d . . . . .
H00I H -0.189615 0.097865 0.621284 0.133 Uiso 1 1 calc R U . . .
H00U H -0.122370 0.251688 0.639199 0.133 Uiso 1 1 calc R U . . .
H00V H -0.001457 0.106897 0.623209 0.133 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 1.4502(13) . ?
S001 C007 1.7017(16) . ?
S001 C00E 1.7680(19) . ?
S001 C00H 1.7664(18) . ?
O002 C009 1.238(2) . ?
N004 H004 0.8600 . ?
N004 C009 1.382(2) . ?
N004 C00C 1.403(2) . ?
O005 C00I 1.351(3) . ?
O005 C00U 1.432(3) . ?
O006 C00I 1.205(3) . ?
C007 C009 1.434(2) . ?
C007 C00B 1.469(2) . ?
C008 C00B 1.500(3) . ?
C008 C00K 1.398(3) . ?
C008 C00N 1.384(3) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.370(2) . ?
C00A C00F 1.420(2) . ?
C00B C00D 1.345(3) . ?
C00C C00J 1.419(2) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.457(3) . ?
C00E H00B 0.9600 . ?
C00E H00C 0.9600 . ?
C00E H00E 0.9600 . ?
C00F C00G 1.416(3) . ?
C00F C00M 1.420(3) . ?
C00G C00L 1.413(3) . ?
C00G C00O 1.421(3) . ?
C00H H00F 0.9600 . ?
C00H H00G 0.9600 . ?
C00H H00H 0.9600 . ?
C00J H00J 0.9300 . ?
C00J C00L 1.357(3) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.379(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00S 1.361(3) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.386(3) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.352(3) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.374(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.376(3) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00T 1.401(4) . ?
C00T H00T 0.9300 . ?
C00U H00I 0.9600 . ?
C00U H00U 0.9600 . ?
C00U H00V 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
O003 S001 C007 112.80(8) . . ?
O003 S001 C00E 107.97(9) . . ?
O003 S001 C00H 110.51(9) . . ?
C007 S001 C00E 110.00(9) . . ?
C007 S001 C00H 111.57(9) . . ?
C00H S001 C00E 103.52(10) . . ?
C009 N004 H004 115.4 . . ?
C009 N004 C00C 129.18(15) . . ?
C00C N004 H004 115.4 . . ?
C00I O005 C00U 115.85(18) . . ?
C009 C007 S001 113.91(12) . . ?
C009 C007 C00B 126.12(14) . . ?
C00B C007 S001 119.96(12) . . ?
C00K C008 C00B 120.28(17) . . ?
C00N C008 C00B 121.55(16) . . ?
C00N C008 C00K 118.15(18) . . ?
O002 C009 N004 120.89(15) . . ?
O002 C009 C007 123.35(15) . . ?
N004 C009 C007 115.71(14) . . ?
C00C C00A H00A 120.0 . . ?
C00C C00A C00F 120.05(16) . . ?
C00F C00A H00A 120.0 . . ?
C007 C00B C008 116.13(15) . . ?
C00D C00B C007 126.57(17) . . ?
C00D C00B C008 117.27(16) . . ?
N004 C00C C00J 115.57(15) . . ?
C00A C00C N004 124.89(15) . . ?
C00A C00C C00J 119.51(16) . . ?
C00B C00D H00D 116.2 . . ?
C00B C00D C00I 127.53(18) . . ?
C00I C00D H00D 116.2 . . ?
S001 C00E H00B 109.5 . . ?
S001 C00E H00C 109.5 . . ?
S001 C00E H00E 109.5 . . ?
H00B C00E H00C 109.5 . . ?
H00B C00E H00E 109.5 . . ?
H00C C00E H00E 109.5 . . ?
C00G C00F C00A 120.25(16) . . ?
C00G C00F C00M 118.27(16) . . ?
C00M C00F C00A 121.43(16) . . ?
C00F C00G C00O 119.04(18) . . ?
C00L C00G C00F 117.97(16) . . ?
C00L C00G C00O 122.96(18) . . ?
S001 C00H H00F 109.5 . . ?
S001 C00H H00G 109.5 . . ?
S001 C00H H00H 109.5 . . ?
H00F C00H H00G 109.5 . . ?
H00F C00H H00H 109.5 . . ?
H00G C00H H00H 109.5 . . ?
O005 C00I C00D 109.83(17) . . ?
O006 C00I O005 122.7(2) . . ?
O006 C00I C00D 127.5(2) . . ?
C00C C00J H00J 119.5 . . ?
C00L C00J C00C 121.07(17) . . ?
C00L C00J H00J 119.5 . . ?
C008 C00K H00K 119.7 . . ?
C00P C00K C008 120.6(2) . . ?
C00P C00K H00K 119.7 . . ?
C00G C00L H00L 119.4 . . ?
C00J C00L C00G 121.14(17) . . ?
C00J C00L H00L 119.4 . . ?
C00F C00M H00M 119.5 . . ?
C00S C00M C00F 120.9(2) . . ?
C00S C00M H00M 119.5 . . ?
C008 C00N H00N 119.7 . . ?
C008 C00N C00R 120.69(19) . . ?
C00R C00N H00N 119.7 . . ?
C00G C00O H00O 119.6 . . ?
C00T C00O C00G 120.8(2) . . ?
C00T C00O H00O 119.6 . . ?
C00K C00P H00P 119.7 . . ?
C00Q C00P C00K 120.7(2) . . ?
C00Q C00P H00P 119.7 . . ?
C00P C00Q H00Q 120.3 . . ?
C00P C00Q C00R 119.3(2) . . ?
C00R C00Q H00Q 120.3 . . ?
C00N C00R H00R 119.7 . . ?
C00Q C00R C00N 120.5(2) . . ?
C00Q C00R H00R 119.7 . . ?
C00M C00S H00S 119.8 . . ?
C00M C00S C00T 120.5(2) . . ?
C00T C00S H00S 119.7 . . ?
C00O C00T C00S 120.50(19) . . ?
C00O C00T H00T 119.7 . . ?
C00S C00T H00T 119.7 . . ?
O005 C00U H00I 109.5 . . ?
O005 C00U H00U 109.5 . . ?
O005 C00U H00V 109.5 . . ?
H00I C00U H00U 109.5 . . ?
H00I C00U H00V 109.5 . . ?
H00U C00U H00V 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 C007 C009 O002 5.0(2) . . . . ?
S001 C007 C009 N004 -172.32(12) . . . . ?
S001 C007 C00B C008 -133.86(14) . . . . ?
S001 C007 C00B C00D 44.1(2) . . . . ?
O003 S001 C007 C009 -177.21(12) . . . . ?
O003 S001 C007 C00B 1.61(17) . . . . ?
N004 C00C C00J C00L 178.75(17) . . . . ?
C007 C00B C00D C00I 10.2(3) . . . . ?
C008 C00B C00D C00I -171.92(19) . . . . ?
C008 C00K C00P C00Q 1.8(3) . . . . ?
C008 C00N C00R C00Q 2.0(3) . . . . ?
C009 N004 C00C C00A -13.7(3) . . . . ?
C009 N004 C00C C00J 168.03(17) . . . . ?
C009 C007 C00B C008 44.8(2) . . . . ?
C009 C007 C00B C00D -137.2(2) . . . . ?
C00A C00C C00J C00L 0.3(3) . . . . ?
C00A C00F C00G C00L -0.9(3) . . . . ?
C00A C00F C00G C00O 177.35(17) . . . . ?
C00A C00F C00M C00S -176.30(19) . . . . ?
C00B C007 C009 O002 -173.71(17) . . . . ?
C00B C007 C009 N004 8.9(3) . . . . ?
C00B C008 C00K C00P 177.10(18) . . . . ?
C00B C008 C00N C00R -178.98(18) . . . . ?
C00B C00D C00I O005 -156.6(2) . . . . ?
C00B C00D C00I O006 25.1(4) . . . . ?
C00C N004 C009 O002 11.3(3) . . . . ?
C00C N004 C009 C007 -171.24(16) . . . . ?
C00C C00A C00F C00G 1.3(3) . . . . ?
C00C C00A C00F C00M 178.63(17) . . . . ?
C00C C00J C00L C00G 0.0(3) . . . . ?
C00E S001 C007 C009 -56.61(15) . . . . ?
C00E S001 C007 C00B 122.21(15) . . . . ?
C00F C00A C00C N004 -179.26(16) . . . . ?
C00F C00A C00C C00J -1.0(3) . . . . ?
C00F C00G C00L C00J 0.2(3) . . . . ?
C00F C00G C00O C00T -0.7(3) . . . . ?
C00F C00M C00S C00T -1.3(3) . . . . ?
C00G C00F C00M C00S 1.1(3) . . . . ?
C00G C00O C00T C00S 0.4(4) . . . . ?
C00H S001 C007 C009 57.69(15) . . . . ?
C00H S001 C007 C00B -123.49(15) . . . . ?
C00K C008 C00B C007 -138.72(17) . . . . ?
C00K C008 C00B C00D 43.1(2) . . . . ?
C00K C008 C00N C00R -0.5(3) . . . . ?
C00K C00P C00Q C00R -0.3(3) . . . . ?
C00L C00G C00O C00T 177.5(2) . . . . ?
C00M C00F C00G C00L -178.31(17) . . . . ?
C00M C00F C00G C00O -0.1(3) . . . . ?
C00M C00S C00T C00O 0.6(4) . . . . ?
C00N C008 C00B C007 39.7(2) . . . . ?
C00N C008 C00B C00D -138.42(19) . . . . ?
C00N C008 C00K C00P -1.4(3) . . . . ?
C00O C00G C00L C00J -177.94(19) . . . . ?
C00P C00Q C00R C00N -1.6(3) . . . . ?
C00U O005 C00I O006 -5.5(3) . . . . ?
C00U O005 C00I C00D 176.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
