# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_tqq0706_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2250608'
loop_
_audit_author_name
_audit_author_address
'ming chen'
;changzhou university
China
;
_audit_update_record             
;
2023-03-22 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_audit_creation_date             2022-07-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 N2 O2'
_chemical_formula_sum            'C24 H18 N2 O2'
_chemical_formula_weight         366.40
_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      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                   7.1936(4)
_cell_length_b                   12.7081(8)
_cell_length_c                   20.6919(11)
_cell_angle_alpha                74.439(2)
_cell_angle_beta                 87.692(2)
_cell_angle_gamma                85.627(2)
_cell_volume                     1816.56(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3695
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 23877 reflections, Rint = 0.0600
 (9874 with I > 3sig(I), Rint = 0.0416)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7897
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.175
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5107
_reflns_number_total             7897
_reflns_special_details          
;
 _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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.057
_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)+(0.0440P)²+0.9650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1530
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5417(15)
 0.4583(15)
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 Aromatic/amide H refined with riding coordinates:
 C7(H7), C25(H25), C27(H27), C30(H30), C33(H33), C10(H10), C37(H37), C13(H13),
 C46(H46), C18(H18), C45(H45), C4(H4), C44(H44), C21(H21), C43(H43), C14(H14),
 C19(H19), C3(H3), C12(H12), C11(H11), C20(H20), C36(H36), C35(H35), C34(H34)
3.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C)
;
_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
O2 O 0.8153(4) 0.1033(2) 0.79472(12) 0.0459(7) Uani 1 1 d . . . . .
O3 O 0.6338(4) 0.11708(19) 0.61950(12) 0.0411(6) Uani 1 1 d . . . . .
O4 O 0.6950(4) 0.58667(19) 0.29947(12) 0.0416(6) Uani 1 1 d . . . . .
O1 O 0.8469(4) 0.2672(2) 1.12556(13) 0.0462(7) Uani 1 1 d . . . . .
N1 N 0.7158(4) -0.0803(2) 1.02678(13) 0.0289(6) Uani 1 1 d . . . . .
N2 N 0.7395(4) -0.0735(2) 0.82521(14) 0.0339(7) Uani 1 1 d . . . . .
N3 N 0.7864(4) 0.5519(2) 0.53229(13) 0.0272(6) Uani 1 1 d . . . . .
N4 N 0.7695(4) 0.7327(2) 0.33362(14) 0.0328(7) Uani 1 1 d . . . . .
C29 C 0.7488(4) 0.4442(3) 0.54983(16) 0.0264(7) Uani 1 1 d . . . . .
C38 C 0.7490(4) 0.5558(3) 0.41606(15) 0.0252(7) Uani 1 1 d . . . . .
C40 C 0.7826(4) 0.6055(3) 0.46766(16) 0.0268(7) Uani 1 1 d . . . . .
C8 C 0.7830(4) 0.1205(3) 0.93071(16) 0.0272(7) Uani 1 1 d . . . . .
C28 C 0.7125(4) 0.3870(3) 0.50192(16) 0.0263(7) Uani 1 1 d . . . . .
C16 C 0.7235(4) -0.0727(3) 0.96130(17) 0.0272(7) Uani 1 1 d . . . . .
C6 C 0.7839(4) 0.1126(3) 1.00050(16) 0.0261(7) Uani 1 1 d . . . . .
C26 C 0.6733(5) 0.2247(3) 0.59198(18) 0.0318(8) Uani 1 1 d . . . . .
C9 C 0.8004(5) 0.2301(3) 0.88195(16) 0.0291(8) Uani 1 1 d . . . . .
C41 C 0.8203(4) 0.7213(3) 0.45014(17) 0.0270(7) Uani 1 1 d . . . . .
C15 C 0.7580(4) 0.0253(3) 0.91113(16) 0.0264(7) Uani 1 1 d . . . . .
C5 C 0.7476(5) 0.0103(3) 1.04601(17) 0.0290(8) Uani 1 1 d . . . . .
C39 C 0.7359(4) 0.6235(3) 0.34594(17) 0.0310(8) Uani 1 1 d . . . . .
C42 C 0.8155(4) 0.7822(3) 0.38281(18) 0.0303(8) Uani 1 1 d . . . . .
C7 C 0.8172(5) 0.2025(3) 1.02654(17) 0.0311(8) Uani 1 1 d . . . . .
H7 H 0.840558 0.271721 0.996867 0.037 Uiso 1 1 calc R . . . .
C25 C 0.7106(5) 0.2803(3) 0.64005(18) 0.0346(8) Uani 1 1 d . . . . .
H25 H 0.709492 0.243318 0.686507 0.041 Uiso 1 1 calc R . . . .
C17 C 0.6901(4) -0.1716(3) 0.94133(17) 0.0291(8) Uani 1 1 d . . . . .
C32 C 0.7015(5) 0.3827(3) 0.38140(16) 0.0298(8) Uani 1 1 d . . . . .
C31 C 0.7186(4) 0.4444(3) 0.43306(15) 0.0258(7) Uani 1 1 d . . . . .
C24 C 0.7722(5) 0.0235(3) 0.84021(17) 0.0323(8) Uani 1 1 d . . . . .
C22 C 0.6982(5) -0.1696(3) 0.87354(17) 0.0321(8) Uani 1 1 d . . . . .
C27 C 0.6744(4) 0.2750(3) 0.52484(16) 0.0294(8) Uani 1 1 d . . . . .
H27 H 0.649709 0.235236 0.493614 0.035 Uiso 1 1 calc R . . . .
C30 C 0.7483(5) 0.3876(3) 0.61905(16) 0.0339(8) Uani 1 1 d . . . . .
H30 H 0.774761 0.425198 0.651199 0.041 Uiso 1 1 calc R . . . .
C33 C 0.5324(5) 0.3452(3) 0.37056(18) 0.0388(9) Uani 1 1 d . . . . .
H33 H 0.424677 0.358549 0.396032 0.047 Uiso 1 1 calc R . . . .
C2 C 0.8154(5) 0.1887(3) 1.09434(18) 0.0339(8) Uani 1 1 d . . . . .
C10 C 0.9679(5) 0.2795(3) 0.87151(17) 0.0358(8) Uani 1 1 d . . . . .
H10 H 1.075733 0.242512 0.894471 0.043 Uiso 1 1 calc R . . . .
C37 C 0.8583(5) 0.3616(3) 0.34443(18) 0.0392(9) Uani 1 1 d . . . . .
H37 H 0.975086 0.385866 0.352137 0.047 Uiso 1 1 calc R . . . .
C13 C 0.6426(5) 0.2874(3) 0.84918(18) 0.0395(9) Uani 1 1 d . . . . .
H13 H 0.526227 0.254948 0.856497 0.047 Uiso 1 1 calc R . . . .
C46 C 0.8636(4) 0.7719(3) 0.49907(18) 0.0312(8) Uani 1 1 d . . . . .
H46 H 0.866971 0.731008 0.544806 0.037 Uiso 1 1 calc R . . . .
C18 C 0.6484(5) -0.2686(3) 0.98938(19) 0.0365(8) Uani 1 1 d . . . . .
H18 H 0.641770 -0.270384 1.035600 0.044 Uiso 1 1 calc R . . . .
C45 C 0.9018(5) 0.8811(3) 0.4818(2) 0.0394(9) Uani 1 1 d . . . . .
H45 H 0.930355 0.915083 0.515525 0.047 Uiso 1 1 calc R . . . .
C4 C 0.7441(5) 0.0009(3) 1.11591(17) 0.0364(8) Uani 1 1 d . . . . .
H4 H 0.717553 -0.066775 1.146704 0.044 Uiso 1 1 calc R . . . .
C44 C 0.8981(5) 0.9404(3) 0.4152(2) 0.0429(10) Uani 1 1 d . . . . .
H44 H 0.925015 1.015345 0.403332 0.052 Uiso 1 1 calc R . . . .
C21 C 0.6670(5) -0.2649(3) 0.8550(2) 0.0409(9) Uani 1 1 d . . . . .
H21 H 0.674228 -0.264578 0.809055 0.049 Uiso 1 1 calc R . . . .
C43 C 0.8561(5) 0.8925(3) 0.3662(2) 0.0389(9) Uani 1 1 d . . . . .
H43 H 0.854545 0.934256 0.320654 0.047 Uiso 1 1 calc R . . . .
C48 C 0.5966(6) 0.0549(3) 0.5737(2) 0.0470(10) Uani 1 1 d . . . . .
H48A H 0.489037 0.089868 0.546505 0.071 Uiso 1 1 calc GR . . . .
H48B H 0.569405 -0.019535 0.598877 0.071 Uiso 1 1 calc GR . . . .
H48C H 0.705893 0.051798 0.544220 0.071 Uiso 1 1 calc GR . . . .
C14 C 0.6539(6) 0.3908(3) 0.80626(19) 0.0472(10) Uani 1 1 d . . . . .
H14 H 0.545857 0.429195 0.784157 0.057 Uiso 1 1 calc R . . . .
C19 C 0.6172(5) -0.3605(3) 0.9701(2) 0.0435(10) Uani 1 1 d . . . . .
H19 H 0.589441 -0.425819 1.002965 0.052 Uiso 1 1 calc R . . . .
C3 C 0.7782(5) 0.0872(3) 1.13914(18) 0.0396(9) Uani 1 1 d . . . . .
H3 H 0.777079 0.079329 1.186119 0.047 Uiso 1 1 calc R . . . .
C12 C 0.8227(7) 0.4383(3) 0.79553(19) 0.0497(11) Uani 1 1 d . . . . .
H12 H 0.830780 0.509334 0.765897 0.060 Uiso 1 1 calc R . . . .
C11 C 0.9794(6) 0.3830(3) 0.82767(19) 0.0444(9) Uani 1 1 d . . . . .
H11 H 1.095516 0.415643 0.819842 0.053 Uiso 1 1 calc R . . . .
C47 C 0.7478(6) 0.8007(3) 0.26501(18) 0.0457(10) Uani 1 1 d . . . . .
H47A H 0.868049 0.828606 0.247334 0.069 Uiso 1 1 calc GR . . . .
H47B H 0.656677 0.862244 0.264578 0.069 Uiso 1 1 calc GR . . . .
H47C H 0.703926 0.756815 0.237008 0.069 Uiso 1 1 calc GR . . . .
C20 C 0.6259(5) -0.3588(3) 0.9029(2) 0.0449(10) Uani 1 1 d . . . . .
H20 H 0.603364 -0.422823 0.889849 0.054 Uiso 1 1 calc R . . . .
C23 C 0.7543(7) -0.0737(3) 0.75460(18) 0.0560(12) Uani 1 1 d . . . . .
H23A H 0.634560 -0.090580 0.740163 0.084 Uiso 1 1 calc GR . . . .
H23B H 0.851185 -0.129277 0.748918 0.084 Uiso 1 1 calc GR . . . .
H23C H 0.787140 -0.001519 0.727377 0.084 Uiso 1 1 calc GR . . . .
C1 C 0.8794(6) 0.3743(3) 1.0835(2) 0.0517(11) Uani 1 1 d . . . . .
H1A H 0.771559 0.402435 1.054949 0.077 Uiso 1 1 calc GR . . . .
H1B H 0.990954 0.369967 1.055348 0.077 Uiso 1 1 calc GR . . . .
H1C H 0.897700 0.423525 1.111609 0.077 Uiso 1 1 calc GR . . . .
C36 C 0.8447(6) 0.3052(3) 0.2963(2) 0.0558(11) Uani 1 1 d . . . . .
H36 H 0.952036 0.291460 0.270726 0.067 Uiso 1 1 calc R . . . .
C35 C 0.6750(7) 0.2687(4) 0.2852(2) 0.0592(12) Uani 1 1 d . . . . .
H35 H 0.665573 0.230429 0.251938 0.071 Uiso 1 1 calc R . . . .
C34 C 0.5208(6) 0.2882(4) 0.3226(2) 0.0565(12) Uani 1 1 d . . . . .
H34 H 0.404873 0.262330 0.315529 0.068 Uiso 1 1 calc R . . . .


_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
O2 C24 1.234(4) . ?
O3 C26 1.380(4) . ?
O3 C48 1.432(4) . ?
O4 C39 1.231(4) . ?
O1 C2 1.363(4) . ?
O1 C1 1.435(5) . ?
N1 C16 1.332(4) . ?
N1 C5 1.353(4) . ?
N2 C24 1.388(4) . ?
N2 C22 1.399(4) . ?
N2 C23 1.461(4) . ?
N3 C29 1.364(4) . ?
N3 C40 1.329(4) . ?
N4 C39 1.381(4) . ?
N4 C42 1.394(4) . ?
N4 C47 1.458(4) . ?
C29 C28 1.420(4) . ?
C29 C30 1.420(4) . ?
C38 C40 1.415(4) . ?
C38 C39 1.477(4) . ?
C38 C31 1.397(4) . ?
C40 C41 1.462(4) . ?
C8 C6 1.421(4) . ?
C8 C9 1.495(4) . ?
C8 C15 1.401(4) . ?
C28 C31 1.417(4) . ?
C28 C27 1.418(4) . ?
C16 C15 1.423(4) . ?
C16 C17 1.463(4) . ?
C6 C5 1.421(5) . ?
C6 C7 1.427(4) . ?
C26 C25 1.410(5) . ?
C26 C27 1.365(4) . ?
C9 C10 1.384(5) . ?
C9 C13 1.397(5) . ?
C41 C42 1.401(5) . ?
C41 C46 1.394(4) . ?
C15 C24 1.473(4) . ?
C5 C4 1.418(5) . ?
C42 C43 1.401(5) . ?
C7 H7 0.9500 . ?
C7 C2 1.366(5) . ?
C25 H25 0.9500 . ?
C25 C30 1.360(5) . ?
C17 C22 1.395(5) . ?
C17 C18 1.404(5) . ?
C32 C31 1.499(4) . ?
C32 C33 1.388(5) . ?
C32 C37 1.387(5) . ?
C22 C21 1.399(5) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C2 C3 1.409(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(5) . ?
C37 H37 0.9500 . ?
C37 C36 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.382(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.382(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.352(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.370(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.375(5) . ?
C43 H43 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C12 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(6) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.377(6) . ?
C11 H11 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C20 H20 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.387(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.372(6) . ?
C34 H34 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
C26 O3 C48 116.9(3) . . ?
C2 O1 C1 117.1(3) . . ?
C16 N1 C5 117.4(3) . . ?
C24 N2 C22 123.8(3) . . ?
C24 N2 C23 116.9(3) . . ?
C22 N2 C23 119.3(3) . . ?
C40 N3 C29 118.0(3) . . ?
C39 N4 C42 124.2(3) . . ?
C39 N4 C47 117.3(3) . . ?
C42 N4 C47 118.5(3) . . ?
N3 C29 C28 122.8(3) . . ?
N3 C29 C30 118.0(3) . . ?
C30 C29 C28 119.2(3) . . ?
C40 C38 C39 119.7(3) . . ?
C31 C38 C40 119.1(3) . . ?
C31 C38 C39 121.1(3) . . ?
N3 C40 C38 123.5(3) . . ?
N3 C40 C41 117.1(3) . . ?
C38 C40 C41 119.4(3) . . ?
C6 C8 C9 118.8(3) . . ?
C15 C8 C6 117.9(3) . . ?
C15 C8 C9 123.2(3) . . ?
C31 C28 C29 118.2(3) . . ?
C31 C28 C27 123.0(3) . . ?
C27 C28 C29 118.8(3) . . ?
N1 C16 C15 123.7(3) . . ?
N1 C16 C17 116.8(3) . . ?
C15 C16 C17 119.5(3) . . ?
C8 C6 C7 123.0(3) . . ?
C5 C6 C8 118.0(3) . . ?
C5 C6 C7 119.0(3) . . ?
O3 C26 C25 113.7(3) . . ?
C27 C26 O3 124.2(3) . . ?
C27 C26 C25 122.1(3) . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 C13 118.8(3) . . ?
C13 C9 C8 119.7(3) . . ?
C42 C41 C40 119.4(3) . . ?
C46 C41 C40 121.2(3) . . ?
C46 C41 C42 119.3(3) . . ?
C8 C15 C16 119.0(3) . . ?
C8 C15 C24 121.6(3) . . ?
C16 C15 C24 119.3(3) . . ?
N1 C5 C6 123.8(3) . . ?
N1 C5 C4 117.1(3) . . ?
C4 C5 C6 119.1(3) . . ?
O4 C39 N4 119.9(3) . . ?
O4 C39 C38 122.9(3) . . ?
N4 C39 C38 117.2(3) . . ?
N4 C42 C41 119.8(3) . . ?
N4 C42 C43 121.1(3) . . ?
C41 C42 C43 119.1(3) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 C6 119.7(3) . . ?
C2 C7 H7 120.2 . . ?
C26 C25 H25 120.4 . . ?
C30 C25 C26 119.1(3) . . ?
C30 C25 H25 120.4 . . ?
C22 C17 C16 119.7(3) . . ?
C22 C17 C18 119.3(3) . . ?
C18 C17 C16 121.0(3) . . ?
C33 C32 C31 121.2(3) . . ?
C37 C32 C31 119.3(3) . . ?
C37 C32 C33 119.5(3) . . ?
C38 C31 C28 118.3(3) . . ?
C38 C31 C32 122.6(3) . . ?
C28 C31 C32 119.1(3) . . ?
O2 C24 N2 119.6(3) . . ?
O2 C24 C15 122.7(3) . . ?
N2 C24 C15 117.7(3) . . ?
N2 C22 C21 121.0(3) . . ?
C17 C22 N2 119.8(3) . . ?
C17 C22 C21 119.2(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C29 C30 H30 119.5 . . ?
C25 C30 C29 121.1(3) . . ?
C25 C30 H30 119.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
O1 C2 C7 125.5(3) . . ?
O1 C2 C3 113.5(3) . . ?
C7 C2 C3 121.0(3) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0(4) . . ?
C36 C37 H37 120.0 . . ?
C9 C13 H13 119.7 . . ?
C14 C13 C9 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.7(3) . . ?
C45 C46 H46 119.6 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C46 C45 H45 120.2 . . ?
C44 C45 C46 119.6(3) . . ?
C44 C45 H45 120.2 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.6 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 H43 119.8 . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C12 119.8(4) . . ?
C12 C14 H14 120.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(4) . . ?
C20 C19 H19 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C14 C12 H12 119.9 . . ?
C11 C12 C14 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C36 C35 H35 120.2 . . ?
C34 C35 C36 119.5(4) . . ?
C34 C35 H35 120.2 . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5417(15)
2 0.4583(15)

