# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_xb2275
_database_code_depnum_ccdc_archive 'CCDC 1954009'
loop_
_audit_author_name
_audit_author_address
'QINGYANG ZHAO'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-09-17 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_date             2019-08-07
_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         'C25 H21 Br N O, Cl, H2 O'
_chemical_formula_sum            'C25 H23 Br Cl N O2'
_chemical_formula_weight         484.80
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.376(3)
_cell_length_b                   5.3988(14)
_cell_length_c                   16.964(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.647(5)
_cell_angle_gamma                90
_cell_volume                     1131.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    860
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.28
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.956
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0890 before and 0.0550 after correction. The Ratio of minimum to maximum transmission is 0.7847. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.1181
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5621
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.978
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.610
_reflns_Friedel_fraction_full    0.766
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                1967
_reflns_number_total             3557
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3557
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      0.938
_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)+(0.0569P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 C16, C23, C21, C27, C28, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Riding coordinates:
 O2(H2A,H2B)
3.b Ternary CH refined with riding coordinates:
 N1(H1), C9(H9)
3.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C18(H18A,H18B), C25(H25A,H25B)
3.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C12(H12), C13(H13), C19(H19), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.52393(12) -0.3268(2) 0.42716(7) 0.0939(5) Uani 1 1 d . . . . .
O1 O 0.2106(6) 0.9167(14) 0.3224(4) 0.0665(19) Uani 1 1 d . . . . .
N1 N 0.1704(5) 0.6219(13) 0.1941(4) 0.0392(18) Uani 1 1 d . . . . .
H1 H 0.119165 0.760142 0.188796 0.047 Uiso 1 1 calc R . . . .
C1 C 0.1847(7) 0.705(2) 0.3393(5) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.5033(7) 0.2033(18) 0.2506(5) 0.044(2) Uani 1 1 d . . . . .
C4 C 0.1734(7) 0.6266(19) 0.4229(5) 0.049(3) Uani 1 1 d . . . . .
C6 C 0.1191(8) 0.410(2) 0.4379(7) 0.068(3) Uani 1 1 d . . . . .
H6 H 0.094013 0.307362 0.396616 0.081 Uiso 1 1 calc R . . . .
C7 C 0.3626(8) 0.5415(19) 0.1992(5) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.5949(8) 0.159(3) 0.2102(6) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.610959 0.258473 0.167828 0.074 Uiso 1 1 calc R . . . .
C9 C 0.2801(6) 0.7215(16) 0.1753(5) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.293738 0.869139 0.208007 0.048 Uiso 1 1 calc R . . . .
C10 C 0.1407(9) 0.501(3) 0.5756(6) 0.074(4) Uani 1 1 d . . . . .
H10 H 0.128376 0.462131 0.627727 0.089 Uiso 1 1 calc R . . . .
C11 C 0.2776(8) 0.8045(17) 0.0895(5) 0.045(2) Uani 1 1 d . U . . .
C12 C 0.6419(10) -0.180(2) 0.2966(8) 0.072(3) Uani 1 1 d . . . . .
H12 H 0.687815 -0.309892 0.311772 0.086 Uiso 1 1 calc R . . . .
C13 C 0.1973(10) 0.712(3) 0.5586(7) 0.084(4) Uani 1 1 d . . . . .
H13 H 0.225657 0.811969 0.599377 0.100 Uiso 1 1 calc R . . . .
C14 C 0.1632(7) 0.5170(18) 0.2761(5) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.091450 0.448218 0.280712 0.057 Uiso 1 1 calc R . . . .
H14B H 0.215069 0.383062 0.283805 0.057 Uiso 1 1 calc R . . . .
C15 C 0.4255(8) 0.394(2) 0.2217(6) 0.055(3) Uani 1 1 d . . . . .
C16 C 0.2003(8) 0.7331(19) 0.0364(5) 0.054(3) Uani 1 1 d . U . . .
C17 C 0.5513(9) -0.128(2) 0.3375(6) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.1340(7) 0.4288(19) 0.1320(5) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.189511 0.303274 0.128220 0.067 Uiso 1 1 calc R . . . .
H18B H 0.068128 0.348496 0.146766 0.067 Uiso 1 1 calc R . . . .
C19 C 0.4828(8) 0.0619(17) 0.3152(6) 0.051(3) Uani 1 1 d . . . . .
H19 H 0.422656 0.094867 0.343683 0.062 Uiso 1 1 calc R . . . .
C21 C 0.2760(11) 1.005(2) -0.0579(7) 0.082(3) Uani 1 1 d . U . . .
H21 H 0.274151 1.075497 -0.108102 0.099 Uiso 1 1 calc R . . . .
C22 C 0.2121(9) 0.774(2) 0.4817(7) 0.068(3) Uani 1 1 d . . . . .
H22 H 0.248747 0.919192 0.470338 0.081 Uiso 1 1 calc R . . . .
C23 C 0.1968(9) 0.837(2) -0.0406(6) 0.076(3) Uani 1 1 d . U . . .
H23 H 0.142438 0.793733 -0.078404 0.091 Uiso 1 1 calc R . . . .
C24 C 0.6618(8) -0.033(2) 0.2332(7) 0.068(3) Uani 1 1 d . . . . .
H24 H 0.722320 -0.065066 0.205033 0.081 Uiso 1 1 calc R . . . .
C25 C 0.1145(9) 0.556(2) 0.0552(6) 0.072(3) Uani 1 1 d . . . . .
H25A H 0.046226 0.644004 0.055252 0.086 Uiso 1 1 calc R . . . .
H25B H 0.107675 0.432015 0.013780 0.086 Uiso 1 1 calc R . . . .
C26 C 0.1026(9) 0.347(2) 0.5156(7) 0.076(3) Uani 1 1 d . . . . .
H26 H 0.065924 0.202337 0.526843 0.091 Uiso 1 1 calc R . . . .
C27 C 0.3546(10) 1.070(2) -0.0053(6) 0.083(4) Uani 1 1 d . U . . .
H27 H 0.407067 1.182493 -0.018805 0.099 Uiso 1 1 calc R . . . .
C28 C 0.3585(8) 0.970(2) 0.0694(6) 0.062(3) Uani 1 1 d . U . . .
H28 H 0.414500 1.011436 0.106222 0.075 Uiso 1 1 calc R . . . .
Cl1 Cl -0.0332(2) 0.9335(5) 0.19043(19) 0.0790(10) Uani 1 1 d . . . . .
O2 O -0.1281(8) 0.449(2) 0.2668(5) 0.124(3) Uani 1 1 d . . . . .
H2A H -0.113893 0.604630 0.256373 0.185 Uiso 1 1 d R . . . .
H2B H -0.103323 0.350840 0.230283 0.185 Uiso 1 1 d 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
Br1 C17 1.911(11) . ?
O1 C1 1.225(12) . ?
N1 H1 0.9800 . ?
N1 C9 1.512(10) . ?
N1 C14 1.510(11) . ?
N1 C18 1.530(11) . ?
C1 C4 1.495(12) . ?
C1 C14 1.488(13) . ?
C3 C8 1.383(12) . ?
C3 C15 1.472(14) . ?
C3 C19 1.372(12) . ?
C4 C6 1.381(14) . ?
C4 C22 1.342(13) . ?
C6 H6 0.9300 . ?
C6 C26 1.388(14) . ?
C7 C9 1.449(13) . ?
C7 C15 1.161(13) . ?
C8 H8 0.9300 . ?
C8 C24 1.367(16) . ?
C9 H9 0.9800 . ?
C9 C11 1.521(12) . ?
C10 H10 0.9300 . ?
C10 C13 1.378(18) . ?
C10 C26 1.373(17) . ?
C11 C16 1.328(12) . ?
C11 C28 1.400(13) . ?
C12 H12 0.9300 . ?
C12 C17 1.383(15) . ?
C12 C24 1.371(15) . ?
C13 H13 0.9300 . ?
C13 C22 1.370(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 C23 1.421(13) . ?
C16 C25 1.479(14) . ?
C17 C19 1.367(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C25 1.478(14) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C21 C23 1.381(16) . ?
C21 C27 1.324(16) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.375(13) . ?
C28 H28 0.9300 . ?
O2 H2A 0.8790 . ?
O2 H2B 0.8843 . ?

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
C9 N1 H1 107.1 . . ?
C9 N1 C18 109.0(6) . . ?
C14 N1 H1 107.1 . . ?
C14 N1 C9 115.8(6) . . ?
C14 N1 C18 110.3(7) . . ?
C18 N1 H1 107.1 . . ?
O1 C1 C4 121.8(9) . . ?
O1 C1 C14 120.4(8) . . ?
C14 C1 C4 117.8(9) . . ?
C8 C3 C15 119.8(9) . . ?
C19 C3 C8 119.8(10) . . ?
C19 C3 C15 120.3(9) . . ?
C6 C4 C1 119.4(10) . . ?
C22 C4 C1 119.1(9) . . ?
C22 C4 C6 121.5(9) . . ?
C4 C6 H6 120.5 . . ?
C4 C6 C26 118.9(11) . . ?
C26 C6 H6 120.5 . . ?
C15 C7 C9 176.4(10) . . ?
C3 C8 H8 120.3 . . ?
C24 C8 C3 119.4(10) . . ?
C24 C8 H8 120.3 . . ?
N1 C9 H9 107.1 . . ?
N1 C9 C11 110.0(7) . . ?
C7 C9 N1 109.2(7) . . ?
C7 C9 H9 107.1 . . ?
C7 C9 C11 115.9(7) . . ?
C11 C9 H9 107.1 . . ?
C13 C10 H10 120.1 . . ?
C26 C10 H10 120.1 . . ?
C26 C10 C13 119.9(10) . . ?
C16 C11 C9 122.2(9) . . ?
C16 C11 C28 121.0(9) . . ?
C28 C11 C9 116.7(8) . . ?
C17 C12 H12 121.1 . . ?
C24 C12 H12 121.1 . . ?
C24 C12 C17 117.9(10) . . ?
C10 C13 H13 119.8 . . ?
C22 C13 C10 120.3(12) . . ?
C22 C13 H13 119.8 . . ?
N1 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
C1 C14 N1 112.9(8) . . ?
C1 C14 H14A 109.0 . . ?
C1 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C7 C15 C3 178.8(11) . . ?
C11 C16 C23 119.2(10) . . ?
C11 C16 C25 122.5(9) . . ?
C23 C16 C25 118.3(9) . . ?
C12 C17 Br1 118.3(9) . . ?
C19 C17 Br1 120.2(8) . . ?
C19 C17 C12 121.5(10) . . ?
N1 C18 H18A 110.0 . . ?
N1 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C25 C18 N1 108.4(8) . . ?
C25 C18 H18A 110.0 . . ?
C25 C18 H18B 110.0 . . ?
C3 C19 H19 120.2 . . ?
C17 C19 C3 119.6(9) . . ?
C17 C19 H19 120.2 . . ?
C23 C21 H21 119.0 . . ?
C27 C21 H21 119.0 . . ?
C27 C21 C23 121.9(12) . . ?
C4 C22 C13 119.8(11) . . ?
C4 C22 H22 120.1 . . ?
C13 C22 H22 120.1 . . ?
C16 C23 H23 120.8 . . ?
C21 C23 C16 118.4(11) . . ?
C21 C23 H23 120.8 . . ?
C8 C24 C12 121.7(10) . . ?
C8 C24 H24 119.1 . . ?
C12 C24 H24 119.1 . . ?
C16 C25 H25A 108.7 . . ?
C16 C25 H25B 108.7 . . ?
C18 C25 C16 114.3(9) . . ?
C18 C25 H25A 108.7 . . ?
C18 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C6 C26 H26 120.2 . . ?
C10 C26 C6 119.5(11) . . ?
C10 C26 H26 120.2 . . ?
C21 C27 H27 120.0 . . ?
C21 C27 C28 120.1(12) . . ?
C28 C27 H27 120.0 . . ?
C11 C28 H28 120.3 . . ?
C27 C28 C11 119.4(10) . . ?
C27 C28 H28 120.3 . . ?
H2A O2 H2B 110.4 . . ?

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 C17 C19 C3 -179.9(7) . . . . ?
O1 C1 C4 C6 164.1(10) . . . . ?
O1 C1 C4 C22 -12.9(14) . . . . ?
O1 C1 C14 N1 -3.5(12) . . . . ?
N1 C9 C11 C16 -17.2(12) . . . . ?
N1 C9 C11 C28 160.2(8) . . . . ?
N1 C18 C25 C16 45.5(11) . . . . ?
C1 C4 C6 C26 -175.6(9) . . . . ?
C1 C4 C22 C13 176.6(10) . . . . ?
C3 C8 C24 C12 -1.6(16) . . . . ?
C4 C1 C14 N1 176.5(7) . . . . ?
C4 C6 C26 C10 -0.3(16) . . . . ?
C6 C4 C22 C13 -0.4(16) . . . . ?
C7 C9 C11 C16 107.3(10) . . . . ?
C7 C9 C11 C28 -75.3(10) . . . . ?
C8 C3 C19 C17 -2.3(14) . . . . ?
C9 N1 C14 C1 62.7(9) . . . . ?
C9 N1 C18 C25 -66.7(9) . . . . ?
C9 C11 C16 C23 173.7(8) . . . . ?
C9 C11 C16 C25 -3.7(14) . . . . ?
C9 C11 C28 C27 -173.9(10) . . . . ?
C10 C13 C22 C4 -1.6(18) . . . . ?
C11 C16 C23 C21 1.7(15) . . . . ?
C11 C16 C25 C18 -11.5(14) . . . . ?
C12 C17 C19 C3 0.5(15) . . . . ?
C13 C10 C26 C6 -1.6(18) . . . . ?
C14 N1 C9 C7 47.9(9) . . . . ?
C14 N1 C9 C11 176.2(7) . . . . ?
C14 N1 C18 C25 165.2(8) . . . . ?
C14 C1 C4 C6 -15.9(13) . . . . ?
C14 C1 C4 C22 167.1(9) . . . . ?
C15 C3 C8 C24 -174.1(9) . . . . ?
C15 C3 C19 C17 174.6(9) . . . . ?
C16 C11 C28 C27 3.6(15) . . . . ?
C17 C12 C24 C8 -0.1(16) . . . . ?
C18 N1 C9 C7 -77.1(8) . . . . ?
C18 N1 C9 C11 51.2(9) . . . . ?
C18 N1 C14 C1 -173.0(7) . . . . ?
C19 C3 C8 C24 2.8(15) . . . . ?
C21 C27 C28 C11 -1.5(17) . . . . ?
C22 C4 C6 C26 1.3(16) . . . . ?
C23 C16 C25 C18 171.1(9) . . . . ?
C23 C21 C27 C28 -0.4(19) . . . . ?
C24 C12 C17 Br1 -178.9(8) . . . . ?
C24 C12 C17 C19 0.6(16) . . . . ?
C25 C16 C23 C21 179.2(10) . . . . ?
C26 C10 C13 C22 2.6(19) . . . . ?
C27 C21 C23 C16 0.4(17) . . . . ?
C28 C11 C16 C23 -3.6(14) . . . . ?
C28 C11 C16 C25 179.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
