# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
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data_mo_0109_7_0ma
_audit_block_doi                 10.5517/ccdc.csd.cc2j43wp
_database_code_depnum_ccdc_archive 'CCDC 2327662'
loop_
_audit_author_name
_audit_author_address
'Wei '
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-01-23 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_audit_creation_date             2024-01-09
_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         'C26 H22 N2 O'
_chemical_formula_sum            'C26 H22 N2 O'
_chemical_formula_weight         378.45
_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 0.0033 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'

_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           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   12.6782(8)
_cell_length_b                   24.5075(17)
_cell_length_c                   12.7134(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3950.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4114
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0796 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.4058.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_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           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3412
_reflns_number_total             4048
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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         0.172
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4048
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.092
_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)+(0.0359P)²+1.9157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0987
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(3)
 0(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C008(H008)
3.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C007(H007), C00A(H00A), C00C(H00C), C00E(H00E), C00G(H00G),
 C00H(H00H), C00J(H00J), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00T(H00T)
3.c Idealised Me refined as rotating group:
 C00K(H00B,H00D,H00F), C00N(H00I,H00K,H00N)
;
_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 0.73494(19) 0.48440(9) 0.34678(17) 0.0392(6) Uani 1 1 d . . . . .
N002 N 0.6567(2) 0.33174(11) 0.54604(19) 0.0327(6) Uani 1 1 d . . . . .
N003 N 0.6933(2) 0.40829(11) 0.4384(2) 0.0305(6) Uani 1 1 d . . . . .
C004 C 0.6520(2) 0.38362(12) 0.5301(2) 0.0300(7) Uani 1 1 d . . . . .
C005 C 0.8208(3) 0.29009(14) 0.3181(3) 0.0355(7) Uani 1 1 d . . . . .
H005 H 0.844030 0.303907 0.252292 0.043 Uiso 1 1 calc R U . . .
C006 C 0.7504(3) 0.32007(12) 0.3791(2) 0.0303(7) Uani 1 1 d . . . . .
C007 C 0.6377(2) 0.47209(13) 0.6100(2) 0.0333(7) Uani 1 1 d . . . . .
H007 H 0.607608 0.496167 0.660313 0.040 Uiso 1 1 calc R U . . .
C008 C 0.7048(2) 0.37408(13) 0.3438(2) 0.0311(7) Uani 1 1 d . . . . .
H008 H 0.757864 0.391975 0.296911 0.037 Uiso 1 1 calc R U . . .
C009 C 0.6059(2) 0.41999(13) 0.6098(2) 0.0310(7) Uani 1 1 d . . . . .
C00A C 0.8570(3) 0.23990(14) 0.3539(3) 0.0399(8) Uani 1 1 d . . . . .
H00A H 0.905890 0.219552 0.313002 0.048 Uiso 1 1 calc R U . . .
C00B C 0.7148(2) 0.46353(13) 0.4314(2) 0.0310(7) Uani 1 1 d . . . . .
C00C C 0.5999(3) 0.33562(14) 0.1940(2) 0.0364(7) Uani 1 1 d . . . . .
H00C H 0.660492 0.314698 0.176442 0.044 Uiso 1 1 calc R U . . .
C00D C 0.6021(2) 0.36915(13) 0.2823(2) 0.0305(7) Uani 1 1 d . . . . .
C00E C 0.5314(3) 0.42105(13) 0.7915(3) 0.0346(7) Uani 1 1 d . . . . .
H00E H 0.576079 0.451209 0.806446 0.041 Uiso 1 1 calc R U . . .
C00F C 0.7181(2) 0.30040(13) 0.4764(2) 0.0323(7) Uani 1 1 d . . . . .
C00G C 0.8218(3) 0.21967(14) 0.4490(3) 0.0401(8) Uani 1 1 d . . . . .
H00G H 0.845601 0.184988 0.472493 0.048 Uiso 1 1 calc R U . . .
C00H C 0.5108(3) 0.33224(14) 0.1313(3) 0.0418(8) Uani 1 1 d . . . . .
H00H H 0.510741 0.309428 0.070869 0.050 Uiso 1 1 calc R U . . .
C00I C 0.5332(2) 0.39758(13) 0.6917(3) 0.0323(7) Uani 1 1 d . . . . .
C00J C 0.3999(3) 0.33383(15) 0.7486(3) 0.0425(8) Uani 1 1 d . . . . .
H00J H 0.354276 0.304079 0.733626 0.051 Uiso 1 1 calc R U . . .
C00K C 0.7001(3) 0.55505(13) 0.5163(3) 0.0377(7) Uani 1 1 d . . . . .
H00B H 0.629646 0.560556 0.486354 0.057 Uiso 1 1 calc R U . . .
H00D H 0.753369 0.568846 0.467196 0.057 Uiso 1 1 calc R U . . .
H00F H 0.705546 0.574772 0.583128 0.057 Uiso 1 1 calc R U . . .
C00L C 0.5129(3) 0.39887(13) 0.3067(2) 0.0353(7) Uani 1 1 d . . . . .
H00L H 0.513297 0.422178 0.366387 0.042 Uiso 1 1 calc R U . . .
C00M C 0.4658(3) 0.40109(15) 0.8690(3) 0.0429(8) Uani 1 1 d . . . . .
H00M H 0.465511 0.417446 0.936778 0.051 Uiso 1 1 calc R U . . .
C00N C 0.8298(3) 0.48473(14) 0.5805(3) 0.0373(8) Uani 1 1 d . . . . .
H00I H 0.835055 0.501696 0.650147 0.056 Uiso 1 1 calc R U . . .
H00K H 0.882432 0.500885 0.533483 0.056 Uiso 1 1 calc R U . . .
H00N H 0.842558 0.445425 0.586723 0.056 Uiso 1 1 calc R U . . .
C00O C 0.4662(2) 0.35389(14) 0.6711(3) 0.0357(7) Uani 1 1 d . . . . .
H00O H 0.465943 0.337653 0.603241 0.043 Uiso 1 1 calc R U . . .
C00P C 0.7523(3) 0.24929(13) 0.5105(3) 0.0366(7) Uani 1 1 d . . . . .
H00P H 0.728038 0.234906 0.575502 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.4001(3) 0.35713(16) 0.8481(3) 0.0478(9) Uani 1 1 d . . . . .
H00Q H 0.355393 0.343055 0.901558 0.057 Uiso 1 1 calc R U . . .
C00R C 0.4226(3) 0.39519(14) 0.2451(3) 0.0393(8) Uani 1 1 d . . . . .
H00R H 0.361422 0.415364 0.263731 0.047 Uiso 1 1 calc R U . . .
C00S C 0.7182(2) 0.49449(13) 0.5352(2) 0.0326(7) Uani 1 1 d . . . . .
C00T C 0.4216(3) 0.36223(15) 0.1569(3) 0.0405(8) Uani 1 1 d . . . . .
H00T H 0.360312 0.360134 0.114076 0.049 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 C00B 1.218(4) . ?
N002 C004 1.289(4) . ?
N002 C00F 1.407(4) . ?
N003 C004 1.414(4) . ?
N003 C008 1.474(4) . ?
N003 C00B 1.384(4) . ?
C004 C009 1.470(4) . ?
C005 H005 0.9500 . ?
C005 C006 1.392(4) . ?
C005 C00A 1.389(5) . ?
C006 C008 1.512(4) . ?
C006 C00F 1.389(4) . ?
C007 H007 0.9500 . ?
C007 C009 1.339(4) . ?
C007 C00S 1.499(4) . ?
C008 H008 1.0000 . ?
C008 C00D 1.523(4) . ?
C009 C00I 1.495(4) . ?
C00A H00A 0.9500 . ?
C00A C00G 1.381(5) . ?
C00B C00S 1.523(4) . ?
C00C H00C 0.9500 . ?
C00C C00D 1.391(4) . ?
C00C C00H 1.385(5) . ?
C00D C00L 1.380(4) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.394(5) . ?
C00E C00M 1.380(5) . ?
C00F C00P 1.394(4) . ?
C00G H00G 0.9500 . ?
C00G C00P 1.384(5) . ?
C00H H00H 0.9500 . ?
C00H C00T 1.387(5) . ?
C00I C00O 1.392(4) . ?
C00J H00J 0.9500 . ?
C00J C00O 1.385(5) . ?
C00J C00Q 1.387(5) . ?
C00K H00B 0.9800 . ?
C00K H00D 0.9800 . ?
C00K H00F 0.9800 . ?
C00K C00S 1.521(4) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.390(5) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.388(5) . ?
C00N H00I 0.9800 . ?
C00N H00K 0.9800 . ?
C00N H00N 0.9800 . ?
C00N C00S 1.546(5) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00T 1.383(5) . ?
C00T H00T 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
C004 N002 C00F 117.7(3) . . ?
C004 N003 C008 117.8(2) . . ?
C00B N003 C004 123.0(3) . . ?
C00B N003 C008 119.0(2) . . ?
N002 C004 N003 122.3(3) . . ?
N002 C004 C009 120.5(3) . . ?
N003 C004 C009 117.1(3) . . ?
C006 C005 H005 120.1 . . ?
C00A C005 H005 120.1 . . ?
C00A C005 C006 119.8(3) . . ?
C005 C006 C008 122.8(3) . . ?
C00F C006 C005 120.1(3) . . ?
C00F C006 C008 117.1(3) . . ?
C009 C007 H007 118.2 . . ?
C009 C007 C00S 123.6(3) . . ?
C00S C007 H007 118.2 . . ?
N003 C008 C006 107.1(2) . . ?
N003 C008 H008 107.7 . . ?
N003 C008 C00D 112.3(2) . . ?
C006 C008 H008 107.7 . . ?
C006 C008 C00D 114.2(3) . . ?
C00D C008 H008 107.7 . . ?
C004 C009 C00I 120.1(3) . . ?
C007 C009 C004 117.4(3) . . ?
C007 C009 C00I 122.3(3) . . ?
C005 C00A H00A 120.1 . . ?
C00G C00A C005 119.8(3) . . ?
C00G C00A H00A 120.1 . . ?
O001 C00B N003 120.6(3) . . ?
O001 C00B C00S 123.4(3) . . ?
N003 C00B C00S 115.9(3) . . ?
C00D C00C H00C 119.5 . . ?
C00H C00C H00C 119.5 . . ?
C00H C00C C00D 121.1(3) . . ?
C00C C00D C008 118.6(3) . . ?
C00L C00D C008 122.9(3) . . ?
C00L C00D C00C 118.5(3) . . ?
C00I C00E H00E 119.5 . . ?
C00M C00E H00E 119.5 . . ?
C00M C00E C00I 120.9(3) . . ?
C006 C00F N002 122.3(3) . . ?
C006 C00F C00P 119.8(3) . . ?
C00P C00F N002 117.8(3) . . ?
C00A C00G H00G 119.6 . . ?
C00A C00G C00P 120.8(3) . . ?
C00P C00G H00G 119.6 . . ?
C00C C00H H00H 120.1 . . ?
C00C C00H C00T 119.9(3) . . ?
C00T C00H H00H 120.1 . . ?
C00E C00I C009 119.5(3) . . ?
C00O C00I C009 121.9(3) . . ?
C00O C00I C00E 118.6(3) . . ?
C00O C00J H00J 120.0 . . ?
C00O C00J C00Q 120.1(3) . . ?
C00Q C00J H00J 120.0 . . ?
H00B C00K H00D 109.5 . . ?
H00B C00K H00F 109.5 . . ?
H00D C00K H00F 109.5 . . ?
C00S C00K H00B 109.5 . . ?
C00S C00K H00D 109.5 . . ?
C00S C00K H00F 109.5 . . ?
C00D C00L H00L 119.5 . . ?
C00D C00L C00R 120.9(3) . . ?
C00R C00L H00L 119.5 . . ?
C00E C00M H00M 120.0 . . ?
C00E C00M C00Q 120.0(3) . . ?
C00Q C00M H00M 120.0 . . ?
H00I C00N H00K 109.5 . . ?
H00I C00N H00N 109.5 . . ?
H00K C00N H00N 109.5 . . ?
C00S C00N H00I 109.5 . . ?
C00S C00N H00K 109.5 . . ?
C00S C00N H00N 109.5 . . ?
C00I C00O H00O 119.7 . . ?
C00J C00O C00I 120.6(3) . . ?
C00J C00O H00O 119.7 . . ?
C00F C00P H00P 120.2 . . ?
C00G C00P C00F 119.6(3) . . ?
C00G C00P H00P 120.2 . . ?
C00J C00Q C00M 119.7(3) . . ?
C00J C00Q H00Q 120.1 . . ?
C00M C00Q H00Q 120.1 . . ?
C00L C00R H00R 119.9 . . ?
C00T C00R C00L 120.2(3) . . ?
C00T C00R H00R 119.9 . . ?
C007 C00S C00B 110.4(3) . . ?
C007 C00S C00K 110.8(3) . . ?
C007 C00S C00N 109.3(3) . . ?
C00B C00S C00N 105.8(3) . . ?
C00K C00S C00B 110.2(3) . . ?
C00K C00S C00N 110.4(3) . . ?
C00H C00T H00T 120.3 . . ?
C00R C00T C00H 119.5(3) . . ?
C00R C00T H00T 120.3 . . ?

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
O001 C00B C00S C007 148.2(3) . . . . ?
O001 C00B C00S C00K 25.6(4) . . . . ?
O001 C00B C00S C00N -93.7(4) . . . . ?
N002 C004 C009 C007 154.9(3) . . . . ?
N002 C004 C009 C00I -20.4(4) . . . . ?
N002 C00F C00P C00G -173.3(3) . . . . ?
N003 C004 C009 C007 -23.0(4) . . . . ?
N003 C004 C009 C00I 161.7(3) . . . . ?
N003 C008 C00D C00C -176.6(3) . . . . ?
N003 C008 C00D C00L 7.2(4) . . . . ?
N003 C00B C00S C007 -35.6(4) . . . . ?
N003 C00B C00S C00K -158.3(3) . . . . ?
N003 C00B C00S C00N 82.4(3) . . . . ?
C004 N002 C00F C006 -16.7(4) . . . . ?
C004 N002 C00F C00P 159.3(3) . . . . ?
C004 N003 C008 C006 -43.4(3) . . . . ?
C004 N003 C008 C00D 82.7(3) . . . . ?
C004 N003 C00B O001 -168.8(3) . . . . ?
C004 N003 C00B C00S 14.9(4) . . . . ?
C004 C009 C00I C00E 147.8(3) . . . . ?
C004 C009 C00I C00O -32.6(5) . . . . ?
C005 C006 C008 N003 -145.1(3) . . . . ?
C005 C006 C008 C00D 89.9(4) . . . . ?
C005 C006 C00F N002 172.7(3) . . . . ?
C005 C006 C00F C00P -3.2(5) . . . . ?
C005 C00A C00G C00P -1.3(5) . . . . ?
C006 C005 C00A C00G 0.9(5) . . . . ?
C006 C008 C00D C00C -54.5(4) . . . . ?
C006 C008 C00D C00L 129.4(3) . . . . ?
C006 C00F C00P C00G 2.8(5) . . . . ?
C007 C009 C00I C00E -27.3(5) . . . . ?
C007 C009 C00I C00O 152.3(3) . . . . ?
C008 N003 C004 N002 23.2(4) . . . . ?
C008 N003 C004 C009 -158.8(3) . . . . ?
C008 N003 C00B O001 5.6(4) . . . . ?
C008 N003 C00B C00S -170.6(3) . . . . ?
C008 C006 C00F N002 -8.0(4) . . . . ?
C008 C006 C00F C00P 176.1(3) . . . . ?
C008 C00D C00L C00R 176.6(3) . . . . ?
C009 C007 C00S C00B 29.8(4) . . . . ?
C009 C007 C00S C00K 152.1(3) . . . . ?
C009 C007 C00S C00N -86.1(4) . . . . ?
C009 C00I C00O C00J 179.8(3) . . . . ?
C00A C005 C006 C008 -178.0(3) . . . . ?
C00A C005 C006 C00F 1.4(5) . . . . ?
C00A C00G C00P C00F -0.5(5) . . . . ?
C00B N003 C004 N002 -162.2(3) . . . . ?
C00B N003 C004 C009 15.7(4) . . . . ?
C00B N003 C008 C006 141.9(3) . . . . ?
C00B N003 C008 C00D -92.1(3) . . . . ?
C00C C00D C00L C00R 0.5(5) . . . . ?
C00C C00H C00T C00R -0.1(5) . . . . ?
C00D C00C C00H C00T -0.6(5) . . . . ?
C00D C00L C00R C00T -1.2(5) . . . . ?
C00E C00I C00O C00J -0.6(5) . . . . ?
C00E C00M C00Q C00J -0.7(6) . . . . ?
C00F N002 C004 N003 9.1(4) . . . . ?
C00F N002 C004 C009 -168.8(3) . . . . ?
C00F C006 C008 N003 35.5(4) . . . . ?
C00F C006 C008 C00D -89.4(3) . . . . ?
C00H C00C C00D C008 -175.9(3) . . . . ?
C00H C00C C00D C00L 0.5(5) . . . . ?
C00I C00E C00M C00Q -0.1(5) . . . . ?
C00L C00R C00T C00H 1.0(5) . . . . ?
C00M C00E C00I C009 -179.5(3) . . . . ?
C00M C00E C00I C00O 0.8(5) . . . . ?
C00O C00J C00Q C00M 0.9(6) . . . . ?
C00Q C00J C00O C00I -0.3(5) . . . . ?
C00S C007 C009 C004 -1.1(5) . . . . ?
C00S C007 C009 C00I 174.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(3)
2 0(3)

