# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2282839'
loop_
_audit_author_name
_audit_author_address
'Huimin Qian'
;Soochow University
China
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 Br N3, C H4 O'
_chemical_formula_sum            'C23 H20 Br N3 O'
_chemical_formula_weight         434.33
_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'
Br Br -0.2901 2.4595 '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                   8.7011(6)
_cell_length_b                   10.4405(8)
_cell_length_c                   12.2214(10)
_cell_angle_alpha                104.625(7)
_cell_angle_beta                 103.707(7)
_cell_angle_gamma                102.923(6)
_cell_volume                     995.09(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2627
_cell_measurement_temperature    293.9(4)
_cell_measurement_theta_max      23.9720
_cell_measurement_theta_min      2.3160
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9447
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.394
_diffrn_reflns_theta_min         1.812
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2668
_reflns_number_total             5157
_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_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.029
_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)+(0.0527P)²+0.6090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1598
_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, All O(H) groups
2. Restrained distances
 N3-H3
 0.9 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(C23)
4.a Riding coordinates:
 N2(H2)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C19(H19), C15(H15), C5(H5), C8(H8), C16(H16), C1(H1A), C4(H4),
 C10(H10), C9(H9), C3(H3A), C11(H11), C17(H17), C2(H2A)
4.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1B)
;
_atom_sites_solution_hydrogens   mixed
_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 0.50658(7) 0.16657(5) 0.84655(5) 0.0693(2) Uani 1 1 d . . . . .
N2 N 0.4834(4) 0.5536(3) 0.6395(3) 0.0391(8) Uani 1 1 d . . . . .
H2 H 0.580017 0.561110 0.631008 0.047 Uiso 1 1 d R U . . .
N1 N 0.8002(4) 0.9806(4) 0.8785(3) 0.0480(9) Uani 1 1 d . . . . .
H1 H 0.852999 1.043367 0.946469 0.058 Uiso 1 1 calc R U . . .
N3 N 0.2450(4) 0.7397(4) 0.7818(3) 0.0516(9) Uani 1 1 d D . . . .
C21 C 0.3599(4) 0.5486(4) 0.7857(3) 0.0360(9) Uani 1 1 d . . . . .
C13 C 0.7363(5) 0.8434(4) 0.6907(3) 0.0373(9) Uani 1 1 d . . . . .
C14 C 0.5982(5) 0.8070(4) 0.7346(4) 0.0382(9) Uani 1 1 d . . . . .
C22 C 0.3361(5) 0.6670(4) 0.7500(3) 0.0371(9) Uani 1 1 d . . . . .
C6 C 0.3375(5) 0.7007(4) 0.5534(3) 0.0375(9) Uani 1 1 d . . . . .
C7 C 0.4420(4) 0.6874(4) 0.6671(3) 0.0355(9) Uani 1 1 d . . . . .
C19 C 0.5000(5) 0.3746(4) 0.7385(4) 0.0422(9) Uani 1 1 d . . . . .
H19 H 0.564828 0.335875 0.697625 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4533(4) 0.4888(4) 0.7215(3) 0.0368(9) Uani 1 1 d . . . . .
C15 C 0.6451(5) 0.8931(4) 0.8483(4) 0.0428(10) Uani 1 1 d . . . . .
H15 H 0.579764 0.892163 0.898456 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3582(5) 0.8258(4) 0.5304(4) 0.0428(10) Uani 1 1 d . . . . .
H5 H 0.441761 0.904372 0.583676 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8592(5) 0.9536(4) 0.7844(4) 0.0429(10) Uani 1 1 d . . . . .
C8 C 0.7677(5) 0.7949(4) 0.5836(4) 0.0467(10) Uani 1 1 d . . . . .
H8 H 0.688016 0.722075 0.520846 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4447(5) 0.3225(4) 0.8193(4) 0.0454(10) Uani 1 1 d . . . . .
C16 C 0.3061(5) 0.4916(4) 0.8665(4) 0.0433(10) Uani 1 1 d . . . . .
H16 H 0.241993 0.530114 0.908335 0.052 Uiso 1 1 calc R U . . .
C1 C 0.2084(5) 0.5851(4) 0.4726(4) 0.0466(10) Uani 1 1 d . . . . .
H1A H 0.190622 0.500531 0.487099 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2560(5) 0.8350(5) 0.4290(4) 0.0522(11) Uani 1 1 d . . . . .
H4 H 0.271764 0.919405 0.414351 0.063 Uiso 1 1 calc R U . . .
C10 C 1.0369(6) 0.9657(5) 0.6655(5) 0.0593(13) Uani 1 1 d . . . . .
H10 H 1.136618 1.006129 0.654870 0.071 Uiso 1 1 calc R U . . .
C9 C 0.9171(6) 0.8554(5) 0.5713(4) 0.0561(12) Uani 1 1 d . . . . .
H9 H 0.938908 0.822925 0.500209 0.067 Uiso 1 1 calc R U . . .
C3 C 0.1317(6) 0.7206(5) 0.3501(4) 0.0569(12) Uani 1 1 d . . . . .
H3A H 0.063776 0.727444 0.281940 0.068 Uiso 1 1 calc R U . . .
C11 C 1.0121(5) 1.0156(5) 0.7716(5) 0.0549(12) Uani 1 1 d . . . . .
H11 H 1.093358 1.088094 0.833622 0.066 Uiso 1 1 calc R U . . .
C17 C 0.3492(5) 0.3776(5) 0.8836(4) 0.0501(11) Uani 1 1 d . . . . .
H17 H 0.315008 0.337925 0.937230 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1070(5) 0.5958(5) 0.3713(4) 0.0561(12) Uani 1 1 d . . . . .
H2A H 0.022148 0.518362 0.317640 0.067 Uiso 1 1 calc R U . . .
O1 O 0.9310(5) 1.2450(4) 1.0566(4) 0.0932(11) Uani 1 1 d . . . . .
H1B H 0.883912 1.263568 1.106565 0.140 Uiso 1 1 calc R U . . .
C23 C 1.0786(7) 1.3347(6) 1.0922(5) 0.0932(11) Uani 1 1 d . . . . .
H23A H 1.078448 1.398943 1.048132 0.140 Uiso 1 1 calc R U . . .
H23B H 1.158060 1.286780 1.079162 0.140 Uiso 1 1 calc R U . . .
H23C H 1.107590 1.384480 1.175465 0.140 Uiso 1 1 calc R U . . .
H3 H 0.251(5) 0.813(3) 0.755(4) 0.057(14) Uiso 1 1 d D . . . .


_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 C18 1.906(4) . ?
N2 H2 0.8600 . ?
N2 C7 1.496(4) . ?
N2 C20 1.386(5) . ?
N1 H1 0.8600 . ?
N1 C15 1.355(5) . ?
N1 C12 1.359(5) . ?
N3 C22 1.274(5) . ?
N3 H3 0.900(10) . ?
C21 C22 1.451(5) . ?
C21 C20 1.395(5) . ?
C21 C16 1.393(5) . ?
C13 C14 1.442(5) . ?
C13 C12 1.408(5) . ?
C13 C8 1.394(5) . ?
C14 C7 1.509(5) . ?
C14 C15 1.357(5) . ?
C22 C7 1.544(5) . ?
C6 C7 1.528(5) . ?
C6 C5 1.386(5) . ?
C6 C1 1.400(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.390(5) . ?
C19 C18 1.372(6) . ?
C15 H15 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.382(6) . ?
C12 C11 1.407(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(6) . ?
C18 C17 1.391(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(6) . ?
C1 H1A 0.9300 . ?
C1 C2 1.386(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.368(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.401(6) . ?
C10 C11 1.357(6) . ?
C9 H9 0.9300 . ?
C3 H3A 0.9300 . ?
C3 C2 1.372(7) . ?
C11 H11 0.9300 . ?
C17 H17 0.9300 . ?
C2 H2A 0.9300 . ?
O1 H1B 0.8200 . ?
O1 C23 1.307(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C7 N2 H2 114.4 . . ?
C20 N2 H2 114.2 . . ?
C20 N2 C7 109.0(3) . . ?
C15 N1 H1 125.4 . . ?
C15 N1 C12 109.2(3) . . ?
C12 N1 H1 125.4 . . ?
C22 N3 H3 114(3) . . ?
C20 C21 C22 108.1(3) . . ?
C16 C21 C22 131.6(3) . . ?
C16 C21 C20 120.3(4) . . ?
C12 C13 C14 106.1(3) . . ?
C8 C13 C14 134.8(4) . . ?
C8 C13 C12 119.1(4) . . ?
C13 C14 C7 124.8(3) . . ?
C15 C14 C13 106.2(3) . . ?
C15 C14 C7 128.8(4) . . ?
N3 C22 C21 126.0(4) . . ?
N3 C22 C7 127.0(4) . . ?
C21 C22 C7 107.0(3) . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 C1 118.3(4) . . ?
C1 C6 C7 119.2(4) . . ?
N2 C7 C14 110.0(3) . . ?
N2 C7 C22 101.7(3) . . ?
N2 C7 C6 110.0(3) . . ?
C14 C7 C22 109.6(3) . . ?
C14 C7 C6 114.6(3) . . ?
C6 C7 C22 110.1(3) . . ?
C20 C19 H19 122.0 . . ?
C18 C19 H19 122.0 . . ?
C18 C19 C20 115.9(4) . . ?
N2 C20 C21 111.5(3) . . ?
N2 C20 C19 126.8(4) . . ?
C19 C20 C21 121.6(4) . . ?
N1 C15 C14 110.6(4) . . ?
N1 C15 H15 124.7 . . ?
C14 C15 H15 124.7 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5 119.7 . . ?
N1 C12 C13 107.9(3) . . ?
N1 C12 C11 130.8(4) . . ?
C11 C12 C13 121.3(4) . . ?
C13 C8 H8 120.2 . . ?
C9 C8 C13 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C19 C18 Br1 117.6(3) . . ?
C19 C18 C17 124.2(4) . . ?
C17 C18 Br1 118.3(3) . . ?
C21 C16 H16 120.5 . . ?
C17 C16 C21 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C6 C1 H1A 119.8 . . ?
C2 C1 C6 120.4(4) . . ?
C2 C1 H1A 119.8 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C11 C10 C9 122.1(4) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C4 C3 H3A 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C2 C3 H3A 119.9 . . ?
C12 C11 H11 121.2 . . ?
C10 C11 C12 117.6(4) . . ?
C10 C11 H11 121.2 . . ?
C18 C17 H17 120.5 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2A 120.0 . . ?
C23 O1 H1B 109.5 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Br1 C18 C17 C16 178.8(3) . . . . ?
N1 C12 C11 C10 179.8(4) . . . . ?
N3 C22 C7 N2 -166.3(4) . . . . ?
N3 C22 C7 C14 77.2(5) . . . . ?
N3 C22 C7 C6 -49.8(5) . . . . ?
C21 C22 C7 N2 13.8(4) . . . . ?
C21 C22 C7 C14 -102.6(3) . . . . ?
C21 C22 C7 C6 130.4(3) . . . . ?
C21 C16 C17 C18 -0.2(6) . . . . ?
C13 C14 C7 N2 59.9(5) . . . . ?
C13 C14 C7 C22 171.0(3) . . . . ?
C13 C14 C7 C6 -64.7(5) . . . . ?
C13 C14 C15 N1 0.4(4) . . . . ?
C13 C12 C11 C10 0.3(6) . . . . ?
C13 C8 C9 C10 -0.4(7) . . . . ?
C14 C13 C12 N1 0.7(4) . . . . ?
C14 C13 C12 C11 -179.7(4) . . . . ?
C14 C13 C8 C9 179.8(4) . . . . ?
C22 C21 C20 N2 -4.2(4) . . . . ?
C22 C21 C20 C19 178.4(3) . . . . ?
C22 C21 C16 C17 -179.4(4) . . . . ?
C6 C5 C4 C3 0.5(6) . . . . ?
C6 C1 C2 C3 -0.6(6) . . . . ?
C7 N2 C20 C21 13.8(4) . . . . ?
C7 N2 C20 C19 -169.0(4) . . . . ?
C7 C14 C15 N1 175.3(4) . . . . ?
C7 C6 C5 C4 -176.9(3) . . . . ?
C7 C6 C1 C2 177.2(3) . . . . ?
C19 C18 C17 C16 0.0(7) . . . . ?
C20 N2 C7 C14 99.6(3) . . . . ?
C20 N2 C7 C22 -16.6(4) . . . . ?
C20 N2 C7 C6 -133.2(3) . . . . ?
C20 C21 C22 N3 173.5(4) . . . . ?
C20 C21 C22 C7 -6.7(4) . . . . ?
C20 C21 C16 C17 1.2(6) . . . . ?
C20 C19 C18 Br1 -179.6(3) . . . . ?
C20 C19 C18 C17 -0.7(6) . . . . ?
C15 N1 C12 C13 -0.4(4) . . . . ?
C15 N1 C12 C11 180.0(4) . . . . ?
C15 C14 C7 N2 -114.1(4) . . . . ?
C15 C14 C7 C22 -3.0(5) . . . . ?
C15 C14 C7 C6 121.4(4) . . . . ?
C5 C6 C7 N2 -141.2(4) . . . . ?
C5 C6 C7 C14 -16.6(5) . . . . ?
C5 C6 C7 C22 107.5(4) . . . . ?
C5 C6 C1 C2 1.4(6) . . . . ?
C5 C4 C3 C2 0.3(6) . . . . ?
C12 N1 C15 C14 0.0(5) . . . . ?
C12 C13 C14 C7 -175.8(3) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C12 C13 C8 C9 -0.1(6) . . . . ?
C8 C13 C14 C7 4.3(7) . . . . ?
C8 C13 C14 C15 179.4(4) . . . . ?
C8 C13 C12 N1 -179.4(4) . . . . ?
C8 C13 C12 C11 0.2(6) . . . . ?
C18 C19 C20 N2 -175.2(4) . . . . ?
C18 C19 C20 C21 1.8(6) . . . . ?
C16 C21 C22 N3 -5.9(7) . . . . ?
C16 C21 C22 C7 173.9(4) . . . . ?
C16 C21 C20 N2 175.3(3) . . . . ?
C16 C21 C20 C19 -2.1(6) . . . . ?
C1 C6 C7 N2 43.2(4) . . . . ?
C1 C6 C7 C14 167.8(3) . . . . ?
C1 C6 C7 C22 -68.1(4) . . . . ?
C1 C6 C5 C4 -1.3(6) . . . . ?
C4 C3 C2 C1 -0.2(7) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C11 C10 C9 C8 1.0(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
