# 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_xx
_database_code_depnum_ccdc_archive 'CCDC 1937432'
loop_
_audit_author_name
_audit_author_address
'Qiang Li'
;Chengdu university of TCM
China
;
_audit_update_record             
;
2019-07-01 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_audit_creation_date             2018-07-19
_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         '0.5(C48 H36 Br2 N6 O12)'
_chemical_formula_sum            'C24 H18 Br N3 O6'
_chemical_formula_weight         524.31
_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 0.0030 0.0020 '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'
Br Br -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   8.7145(16)
_cell_length_b                   15.395(3)
_cell_length_c                   34.142(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4580.5(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    150
_cell_measurement_theta_max      21.453
_cell_measurement_theta_min      2.386
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.841
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0828 before and 0.0395 after correction. The Ratio of minimum to maximum transmission is 0.7441. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_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  0.0562
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            17773
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1671
_reflns_number_total             2743
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.355
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.032
_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)+(0.0360P)²+5.8920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1162
_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. Others
 Fixed Sof: Br1(0.5) O2(0.5) O1(0.5) O6(0.5) O3(0.5) N2(0.5) H3(0.5) C14(0.5)
 C2(0.5) H2(0.5) C3(0.5) H3A(0.5) C13(0.5) C22(0.5) C21(0.5) C8(0.5) H8(0.5)
 C23(0.5) H23A(0.5) H23B(0.5) H23C(0.5) C16(0.5) C11(0.5) C24(0.5) H24(0.5)
 C15(0.5) C7(0.5) H7(0.5) C10(0.5) C4(0.5) C17(0.5) H17(0.5) C20(0.5) H20(0.5)
 C6(0.5) H6(0.5) C5(0.5) H5(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C12(0.5)
 H12A(0.5) H12B(0.5) H12C(0.5)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C7(H7)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C24(H24), C17(H17), C20(H20), C6(H6), C5(H5),
 C18(H18), C19(H19)
3.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C12(H12A,H12B,H12C)
;
_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
Br1 Br 0.60678(10) 0.89767(5) 0.54315(2) 0.0917(3) Uani 0.5 1 d . . . A -1
O5 O 0.000000 0.77236(16) 0.33186(6) 0.0476(6) Uani 1 2 d S T P . .
O4 O 0.500000 0.78026(15) 0.32434(7) 0.0495(6) Uani 1 2 d S T P . .
O2 O 0.7453(5) 0.6307(3) 0.34916(14) 0.0789(13) Uani 0.5 1 d . . . B -1
O1 O 0.4252(4) 0.4984(2) 0.41312(10) 0.0491(8) Uani 0.5 1 d . . . C -1
O6 O 0.1475(4) 0.7165(2) 0.28605(8) 0.0439(8) Uani 0.5 1 d . . . A -1
O3 O 0.8797(5) 0.5155(3) 0.35632(18) 0.114(2) Uani 0.5 1 d . . . B -1
N2 N 0.7637(5) 0.5571(3) 0.36107(12) 0.0547(11) Uani 0.5 1 d . . . B -1
N3 N 0.500000 0.66019(18) 0.28447(7) 0.0399(7) Uani 1 2 d S T P . .
H3 H 0.562050 0.677223 0.265638 0.048 Uiso 0.5 1 calc R . . D -1
N1 N 0.500000 0.41960(19) 0.41715(10) 0.0594(9) Uani 1 2 d S T P . .
C9 C 0.500000 0.5563(2) 0.39256(8) 0.0343(7) Uani 1 2 d S T P . .
C1 C 0.500000 0.8283(3) 0.50426(10) 0.0568(10) Uani 1 2 d S T P . .
C14 C 0.4676(5) 0.7078(3) 0.31679(11) 0.0301(15) Uani 0.5 1 d . . . A -1
C2 C 0.5309(15) 0.7406(4) 0.50560(14) 0.070(4) Uani 0.5 1 d . . . A -1
H2 H 0.596912 0.716233 0.524824 0.084 Uiso 0.5 1 calc R . . A -1
C3 C 0.4604(10) 0.6901(3) 0.47735(13) 0.068(3) Uani 0.5 1 d . . . A -1
H3A H 0.471523 0.628780 0.478503 0.082 Uiso 0.5 1 calc R . . A -1
C13 C 0.3628(5) 0.6522(3) 0.34347(11) 0.0269(9) Uani 0.5 1 d . . . A -1
C22 C 0.1161(5) 0.7298(3) 0.32009(12) 0.0319(9) Uani 0.5 1 d . . . A -1
C21 C 0.2154(5) 0.7010(3) 0.35249(11) 0.0282(9) Uani 0.5 1 d . . . A -1
C8 C 0.4363(4) 0.6429(3) 0.38507(10) 0.0292(9) Uani 0.5 1 d . . . A -1
H8 H 0.521894 0.685948 0.387101 0.035 Uiso 0.5 1 calc R . . A -1
C23 C -0.1129(6) 0.7988(4) 0.30154(15) 0.0651(16) Uani 0.5 1 d . . . A -1
H23A H -0.059268 0.827912 0.279989 0.098 Uiso 0.5 1 calc GR . . A -1
H23B H -0.187881 0.838711 0.313090 0.098 Uiso 0.5 1 calc GR . . A -1
H23C H -0.165890 0.747244 0.291537 0.098 Uiso 0.5 1 calc GR . . A -1
C16 C 0.3410(5) 0.5708(3) 0.31919(11) 0.0302(9) Uani 0.5 1 d . . . A -1
C11 C 0.6423(5) 0.5177(3) 0.38325(12) 0.0357(10) Uani 0.5 1 d . . . B -1
C24 C 0.1892(5) 0.7099(3) 0.39027(11) 0.0350(10) Uani 0.5 1 d . . . A -1
H24 H 0.102177 0.739323 0.400530 0.042 Uiso 0.5 1 calc R . . A -1
C15 C 0.4225(5) 0.5804(3) 0.28472(12) 0.0350(10) Uani 0.5 1 d . . . A -1
C7 C 0.3102(5) 0.6690(3) 0.41548(11) 0.0334(10) Uani 0.5 1 d . . . A -1
H7 H 0.267300 0.615043 0.427526 0.040 Uiso 0.5 1 calc R . . A -1
C10 C 0.6403(6) 0.4324(3) 0.39939(13) 0.0453(12) Uani 0.5 1 d . . . B -1
C4 C 0.3747(5) 0.7260(3) 0.44762(11) 0.0364(10) Uani 0.5 1 d . . . A -1
C17 C 0.2520(5) 0.4978(3) 0.32546(14) 0.0419(11) Uani 0.5 1 d . . . A -1
H17 H 0.194020 0.490922 0.348822 0.050 Uiso 0.5 1 calc R . . A -1
C20 C 0.4208(6) 0.5186(3) 0.25579(15) 0.0548(13) Uani 0.5 1 d . . . A -1
H20 H 0.477413 0.525889 0.232242 0.066 Uiso 0.5 1 calc R . . A -1
C6 C 0.4253(7) 0.8657(4) 0.47613(16) 0.0652(16) Uani 0.5 1 d . . . A -1
H6 H 0.417075 0.927205 0.475174 0.078 Uiso 0.5 1 calc R . . A -1
C5 C 0.3576(6) 0.8150(3) 0.44753(15) 0.0566(14) Uani 0.5 1 d . . . A -1
H5 H 0.298538 0.841864 0.427528 0.068 Uiso 0.5 1 calc R . . A -1
C18 C 0.2506(7) 0.4348(3) 0.2961(2) 0.0625(16) Uani 0.5 1 d . . . A -1
H18 H 0.191367 0.383541 0.299614 0.075 Uiso 0.5 1 calc R . . A -1
C19 C 0.3336(7) 0.4456(4) 0.26239(19) 0.0675(18) Uani 0.5 1 d . . . A -1
H19 H 0.330757 0.401444 0.242977 0.081 Uiso 0.5 1 calc R . . A -1
C12 C 0.7590(7) 0.3631(3) 0.39915(16) 0.0682(16) Uani 0.5 1 d . . . B -1
H12A H 0.844515 0.380233 0.416107 0.102 Uiso 0.5 1 calc GR . . B -1
H12B H 0.796469 0.354593 0.372369 0.102 Uiso 0.5 1 calc GR . . B -1
H12C H 0.714160 0.308813 0.408833 0.102 Uiso 0.5 1 calc GR . . B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.942(3) . ?
O5 C22 1.270(4) . ?
O5 C23 1.485(5) . ?
O4 C14 1.179(4) . ?
O2 N2 1.214(6) . ?
O1 N1 1.384(4) . ?
O1 C9 1.309(4) . ?
O6 C22 1.211(5) . ?
O3 N2 1.208(5) . ?
N2 C11 1.436(6) . ?
N3 C14 1.355(4) . ?
N3 C15 1.401(5) . ?
N1 C10 1.379(5) . ?
C9 C8 1.467(5) . ?
C9 C11 1.411(4) . ?
C1 C2 1.377(7) . ?
C1 C6 1.295(6) . ?
C14 C13 1.548(6) . ?
C2 C3 1.383(9) . ?
C3 C4 1.376(7) . ?
C13 C21 1.519(6) . ?
C13 C8 1.564(5) . ?
C13 C16 1.515(6) . ?
C22 C21 1.473(6) . ?
C21 C24 1.317(5) . ?
C8 C7 1.564(5) . ?
C16 C15 1.383(6) . ?
C16 C17 1.382(6) . ?
C11 C10 1.424(6) . ?
C24 C7 1.500(6) . ?
C15 C20 1.372(6) . ?
C7 C4 1.513(6) . ?
C10 C12 1.486(7) . ?
C4 C5 1.379(6) . ?
C17 C18 1.395(7) . ?
C20 C19 1.375(7) . ?
C6 C5 1.382(7) . ?
C18 C19 1.371(8) . ?

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
C22 O5 C23 116.6(3) . . ?
C9 O1 N1 114.6(3) . . ?
O2 N2 C11 118.3(4) . . ?
O3 N2 O2 124.1(5) . . ?
O3 N2 C11 117.6(5) . . ?
C14 N3 C15 111.6(3) . . ?
C10 N1 O1 104.4(3) . . ?
O1 C9 C8 121.6(2) . . ?
O1 C9 C11 105.8(3) . . ?
C11 C9 C8 132.5(3) . . ?
C2 C1 Br1 115.0(4) . . ?
C6 C1 Br1 120.2(4) . . ?
C6 C1 C2 124.0(5) . . ?
O4 C14 N3 129.8(3) . . ?
O4 C14 C13 122.4(3) . . ?
N3 C14 C13 107.6(3) . . ?
C1 C2 C3 116.2(7) . . ?
C4 C3 C2 122.0(5) . . ?
C14 C13 C8 110.1(3) . . ?
C21 C13 C14 110.2(3) . . ?
C21 C13 C8 102.0(3) . . ?
C16 C13 C14 102.1(3) . . ?
C16 C13 C21 114.4(4) . . ?
C16 C13 C8 118.2(3) . . ?
O5 C22 C21 112.7(3) . . ?
O6 C22 O5 124.8(4) . . ?
O6 C22 C21 122.5(4) . . ?
C22 C21 C13 119.6(3) . . ?
C24 C21 C13 113.4(4) . . ?
C24 C21 C22 127.0(4) . . ?
C9 C8 C13 113.4(3) . . ?
C9 C8 C7 112.6(3) . . ?
C7 C8 C13 106.9(3) . . ?
C15 C16 C13 108.2(4) . . ?
C17 C16 C13 131.2(4) . . ?
C17 C16 C15 120.5(4) . . ?
C9 C11 N2 126.0(4) . . ?
C9 C11 C10 106.9(4) . . ?
C10 C11 N2 127.1(4) . . ?
C21 C24 C7 113.3(4) . . ?
C16 C15 N3 110.3(3) . . ?
C20 C15 N3 127.5(4) . . ?
C20 C15 C16 122.2(4) . . ?
C24 C7 C8 102.8(3) . . ?
C24 C7 C4 115.8(3) . . ?
C4 C7 C8 111.7(3) . . ?
N1 C10 C11 108.3(4) . . ?
N1 C10 C12 121.1(4) . . ?
C11 C10 C12 130.6(5) . . ?
C3 C4 C7 120.3(4) . . ?
C3 C4 C5 117.3(4) . . ?
C5 C4 C7 122.3(4) . . ?
C16 C17 C18 117.4(5) . . ?
C15 C20 C19 117.1(5) . . ?
C1 C6 C5 119.1(5) . . ?
C4 C5 C6 120.9(5) . . ?
C19 C18 C17 120.9(5) . . ?
C18 C19 C20 121.9(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
Br1 C1 C2 C3 -177.9(6) . . . . ?
Br1 C1 C6 C5 176.3(4) . . . . ?
O5 C22 C21 C13 -177.6(3) . . . . ?
O5 C22 C21 C24 5.0(6) . . . . ?
O4 C14 C13 C21 51.5(5) . . . . ?
O4 C14 C13 C8 -60.2(5) . . . . ?
O4 C14 C13 C16 173.4(4) . . . . ?
O2 N2 C11 C9 0.6(7) . . . . ?
O2 N2 C11 C10 179.3(5) . . . . ?
O1 N1 C10 C11 -3.1(4) . . . . ?
O1 N1 C10 C12 177.1(4) . . . . ?
O1 C9 C8 C13 -100.1(4) . . . . ?
O1 C9 C8 C7 21.4(5) . . . . ?
O1 C9 C11 N2 -179.7(4) . . . . ?
O1 C9 C11 C10 1.4(4) . . . . ?
O6 C22 C21 C13 -0.4(6) . . . . ?
O6 C22 C21 C24 -177.8(4) . . . . ?
O3 N2 C11 C9 178.7(5) . . . . ?
O3 N2 C11 C10 -2.6(8) . . . . ?
N2 C11 C10 N1 -177.8(4) . . . . ?
N2 C11 C10 C12 2.0(8) . . . . ?
N3 C14 C13 C21 -124.3(3) . . . . ?
N3 C14 C13 C8 124.0(3) . . . . ?
N3 C14 C13 C16 -2.4(4) . . . . ?
N3 C15 C20 C19 -178.8(4) . . . . ?
N1 O1 C9 C8 179.3(3) . . . . ?
N1 O1 C9 C11 -3.6(4) . . . . ?
C9 O1 N1 C10 4.3(4) . . . . ?
C9 C8 C7 C24 -137.4(3) . . . . ?
C9 C8 C7 C4 97.9(4) . . . . ?
C9 C11 C10 N1 1.1(5) . . . . ?
C9 C11 C10 C12 -179.1(5) . . . . ?
C1 C2 C3 C4 5.3(12) . . . . ?
C1 C6 C5 C4 -3.0(8) . . . . ?
C14 N3 C15 C16 -3.4(4) . . . . ?
C14 N3 C15 C20 175.7(4) . . . . ?
C14 C13 C21 C22 58.0(5) . . . . ?
C14 C13 C21 C24 -124.2(4) . . . . ?
C14 C13 C8 C9 -106.6(3) . . . . ?
C14 C13 C8 C7 128.8(3) . . . . ?
C14 C13 C16 C15 0.4(4) . . . . ?
C14 C13 C16 C17 -175.7(4) . . . . ?
C2 C1 C6 C5 7.1(9) . . . . ?
C2 C3 C4 C7 175.1(6) . . . . ?
C2 C3 C4 C5 -1.8(10) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C13 C21 C24 C7 -0.6(5) . . . . ?
C13 C8 C7 C24 -12.3(4) . . . . ?
C13 C8 C7 C4 -137.0(3) . . . . ?
C13 C16 C15 N3 1.6(4) . . . . ?
C13 C16 C15 C20 -177.5(4) . . . . ?
C13 C16 C17 C18 176.8(4) . . . . ?
C22 C21 C24 C7 177.0(4) . . . . ?
C21 C13 C8 C9 136.5(3) . . . . ?
C21 C13 C8 C7 11.9(4) . . . . ?
C21 C13 C16 C15 119.4(4) . . . . ?
C21 C13 C16 C17 -56.7(6) . . . . ?
C21 C24 C7 C8 8.2(5) . . . . ?
C21 C24 C7 C4 130.2(4) . . . . ?
C8 C9 C11 N2 -3.0(6) . . . . ?
C8 C9 C11 C10 178.1(3) . . . . ?
C8 C13 C21 C22 174.9(4) . . . . ?
C8 C13 C21 C24 -7.3(5) . . . . ?
C8 C13 C16 C15 -120.5(4) . . . . ?
C8 C13 C16 C17 63.4(6) . . . . ?
C8 C7 C4 C3 -76.9(6) . . . . ?
C8 C7 C4 C5 99.7(5) . . . . ?
C23 O5 C22 O6 7.0(6) . . . . ?
C23 O5 C22 C21 -175.8(4) . . . . ?
C16 C13 C21 C22 -56.3(5) . . . . ?
C16 C13 C21 C24 121.5(4) . . . . ?
C16 C13 C8 C9 10.1(5) . . . . ?
C16 C13 C8 C7 -114.5(4) . . . . ?
C16 C15 C20 C19 0.1(7) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
C11 C9 C8 C13 83.7(5) . . . . ?
C11 C9 C8 C7 -154.8(4) . . . . ?
C24 C7 C4 C3 165.9(5) . . . . ?
C24 C7 C4 C5 -17.4(6) . . . . ?
C15 N3 C14 O4 -171.8(4) . . . . ?
C15 N3 C14 C13 3.5(4) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C15 C20 C19 C18 0.5(7) . . . . ?
C7 C4 C5 C6 -176.3(5) . . . . ?
C17 C16 C15 N3 178.2(3) . . . . ?
C17 C16 C15 C20 -0.9(6) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C6 C1 C2 C3 -8.2(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
