# 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. 
# 
#######################################################################

data_wangchy_1121
_database_code_depnum_ccdc_archive 'CCDC 1984418'
loop_
_audit_author_name
_audit_author_address
Hui
;Lanzhou University
China
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2016-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H15 Br N2 O3'
_chemical_formula_sum            'C24 H15 Br N2 O3'
_chemical_formula_weight         459.29
_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'
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                   10.4662(11)
_cell_length_b                   8.4221(7)
_cell_length_c                   11.9872(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.887(11)
_cell_angle_gamma                90
_cell_volume                     987.21(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    670
_cell_measurement_temperature    289.65(10)
_cell_measurement_theta_max      21.2640
_cell_measurement_theta_min      3.9000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3625
_diffrn_reflns_point_group_measured_fraction_full 0.760
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         3.489
_diffrn_ambient_temperature      289.65(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   20.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.5055  -99.0000   30.0000 20

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   61.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305  -99.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   83.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6305   19.0000  120.0000 54
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0006531000
_diffrn_orient_matrix_UB_12      -0.0842027000
_diffrn_orient_matrix_UB_13      0.0019001000
_diffrn_orient_matrix_UB_21      0.0708993000
_diffrn_orient_matrix_UB_22      -0.0000979000
_diffrn_orient_matrix_UB_23      0.0343613000
_diffrn_orient_matrix_UB_31      -0.0150459000
_diffrn_orient_matrix_UB_32      0.0031820000
_diffrn_orient_matrix_UB_33      0.0531737000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.411
_reflns_Friedel_fraction_full    0.486
_reflns_Friedel_fraction_max     0.472
_reflns_number_gt                1855
_reflns_number_total             2932
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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 (Sheldrick, 2008)'
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 425 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.111
_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)+(0.0253P)²+0.0808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C12(H12), C13(H13), C15(H15),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.12075(12) -0.23897(19) -0.57554(9) 0.0749(4) Uani 1 1 d . . . . .
O1 O 0.0819(7) -0.2407(17) 0.2259(5) 0.075(2) Uani 1 1 d . . . . .
O2 O -0.0074(7) -0.3014(9) 0.0304(6) 0.057(2) Uani 1 1 d . . . . .
O3 O -0.2649(9) -0.4749(11) -0.0257(7) 0.070(3) Uani 1 1 d . . . . .
N1 N -0.1860(9) -0.1340(11) -0.0291(8) 0.051(2) Uani 1 1 d . . . . .
N2 N -0.2600(8) -0.4467(10) -0.2149(7) 0.046(2) Uani 1 1 d . . . . .
C1 C -0.2979(13) -0.0371(16) -0.0681(12) 0.059(3) Uani 1 1 d . . . . .
C2 C -0.3992(12) -0.0327(16) -0.1788(10) 0.065(3) Uani 1 1 d . . . . .
H2 H -0.3969 -0.0988 -0.2403 0.078 Uiso 1 1 calc R . . . .
C3 C -0.5079(14) 0.0768(16) -0.1958(12) 0.074(4) Uani 1 1 d . . . . .
H3 H -0.5808 0.0821 -0.2682 0.089 Uiso 1 1 calc R . . . .
C4 C -0.5019(14) 0.1768(17) -0.1001(14) 0.085(4) Uani 1 1 d . . . . .
H4 H -0.5709 0.2516 -0.1122 0.102 Uiso 1 1 calc R . . . .
C5 C -0.4022(15) 0.1704(16) 0.0075(13) 0.080(4) Uani 1 1 d . . . . .
H5 H -0.4019 0.2395 0.0681 0.096 Uiso 1 1 calc R . . . .
C6 C -0.2963(13) 0.0552(14) 0.0272(11) 0.059(3) Uani 1 1 d . . . . .
C7 C -0.1816(13) 0.0120(14) 0.1298(10) 0.061(3) Uani 1 1 d . . . . .
H7 H -0.1571 0.0538 0.2063 0.073 Uiso 1 1 calc R . . . .
C8 C -0.1151(12) -0.1043(14) 0.0916(10) 0.056(3) Uani 1 1 d . . . . .
C9 C -0.0038(11) -0.2162(18) 0.1305(8) 0.060(3) Uani 1 1 d . . . . .
C10 C -0.1254(8) -0.2621(19) -0.0711(7) 0.048(3) Uani 1 1 d . . . . .
C11 C -0.1047(8) -0.2400(18) -0.1861(7) 0.042(2) Uani 1 1 d . . . . .
C12 C -0.0198(10) -0.1412(13) -0.2166(9) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.0396 -0.0732 -0.1608 0.067 Uiso 1 1 calc R . . . .
C13 C -0.0248(11) -0.1453(14) -0.3335(9) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.0322 -0.0784 -0.3565 0.068 Uiso 1 1 calc R . . . .
C14 C -0.1100(9) -0.2437(18) -0.4150(7) 0.048(2) Uani 1 1 d . . . . .
C15 C -0.1932(10) -0.3537(13) -0.3836(9) 0.050(3) Uani 1 1 d . . . . .
H15 H -0.2482 -0.4259 -0.4386 0.060 Uiso 1 1 calc R . . . .
C16 C -0.1889(10) -0.3489(12) -0.2684(8) 0.044(2) Uani 1 1 d . . . . .
C17 C -0.2244(11) -0.4111(14) -0.0967(10) 0.052(3) Uani 1 1 d . . . . .
C18 C -0.3618(10) -0.5668(13) -0.2772(9) 0.054(3) Uani 1 1 d . . . . .
H18A H -0.3783 -0.6358 -0.2190 0.065 Uiso 1 1 calc R . . . .
H18B H -0.3263 -0.6313 -0.3266 0.065 Uiso 1 1 calc R . . . .
C19 C -0.4957(10) -0.4910(14) -0.3549(9) 0.048(3) Uani 1 1 d . . . . .
C20 C -0.5648(11) -0.3947(17) -0.3012(10) 0.068(4) Uani 1 1 d . . . . .
H20 H -0.5311 -0.3822 -0.2187 0.081 Uiso 1 1 calc R . . . .
C21 C -0.6816(11) -0.3186(16) -0.3686(11) 0.072(4) Uani 1 1 d . . . . .
H21 H -0.7266 -0.2531 -0.3320 0.087 Uiso 1 1 calc R . . . .
C22 C -0.7337(11) -0.3382(16) -0.4916(11) 0.069(3) Uani 1 1 d . . . . .
H22 H -0.8140 -0.2868 -0.5370 0.082 Uiso 1 1 calc R . . . .
C23 C -0.6683(12) -0.4317(16) -0.5460(11) 0.071(4) Uani 1 1 d . . . . .
H23 H -0.7041 -0.4457 -0.6284 0.085 Uiso 1 1 calc R . . . .
C24 C -0.5472(11) -0.5068(16) -0.4778(9) 0.060(3) Uani 1 1 d . . . . .
H24 H -0.5004 -0.5681 -0.5152 0.072 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
Br1 C14 1.888(8) . ?
O1 C9 1.193(11) . ?
O2 C9 1.387(12) . ?
O2 C10 1.429(10) . ?
O3 C17 1.204(12) . ?
N1 C1 1.366(15) . ?
N1 C8 1.393(12) . ?
N1 C10 1.431(15) . ?
N2 C16 1.409(11) . ?
N2 C17 1.363(12) . ?
N2 C18 1.466(12) . ?
C1 C2 1.372(16) . ?
C1 C6 1.377(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.421(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.407(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.340(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.428(16) . ?
C6 C7 1.425(16) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(14) . ?
C8 C9 1.441(16) . ?
C10 C11 1.482(10) . ?
C10 C17 1.586(17) . ?
C11 C12 1.359(14) . ?
C11 C16 1.403(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.347(15) . ?
C14 C15 1.411(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.520(14) . ?
C19 C20 1.387(14) . ?
C19 C24 1.382(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.353(15) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(15) . ?
C24 H24 0.9300 . ?

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 O2 C10 111.4(8) . . ?
C1 N1 C8 108.8(10) . . ?
C1 N1 C10 139.8(10) . . ?
C8 N1 C10 111.2(9) . . ?
C16 N2 C18 125.3(8) . . ?
C17 N2 C16 110.6(8) . . ?
C17 N2 C18 124.1(9) . . ?
N1 C1 C2 128.3(12) . . ?
N1 C1 C6 107.3(12) . . ?
C2 C1 C6 124.3(13) . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.3(13) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.1(13) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 118.2 . . ?
C5 C4 C3 123.6(13) . . ?
C5 C4 H4 118.2 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.6(12) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 117.9(13) . . ?
C1 C6 C7 109.2(11) . . ?
C7 C6 C5 132.9(11) . . ?
C6 C7 H7 127.3 . . ?
C8 C7 C6 105.4(10) . . ?
C8 C7 H7 127.3 . . ?
N1 C8 C9 106.8(9) . . ?
C7 C8 N1 109.2(11) . . ?
C7 C8 C9 143.8(11) . . ?
O1 C9 O2 121.3(14) . . ?
O1 C9 C8 131.9(13) . . ?
O2 C9 C8 106.8(8) . . ?
O2 C10 C11 116.9(7) . . ?
O2 C10 C17 106.8(10) . . ?
N1 C10 O2 103.4(8) . . ?
N1 C10 C11 117.5(11) . . ?
N1 C10 C17 108.9(7) . . ?
C11 C10 C17 102.8(9) . . ?
C12 C11 C10 130.8(11) . . ?
C12 C11 C16 121.2(8) . . ?
C16 C11 C10 108.0(9) . . ?
C11 C12 H12 121.2 . . ?
C11 C12 C13 117.7(10) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.7(10) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 Br1 120.6(9) . . ?
C13 C14 C15 121.6(8) . . ?
C15 C14 Br1 117.8(8) . . ?
C14 C15 H15 121.7 . . ?
C16 C15 C14 116.6(9) . . ?
C16 C15 H15 121.7 . . ?
C11 C16 N2 111.3(8) . . ?
C15 C16 N2 127.6(9) . . ?
C15 C16 C11 121.1(9) . . ?
O3 C17 N2 127.0(11) . . ?
O3 C17 C10 125.9(10) . . ?
N2 C17 C10 107.0(8) . . ?
N2 C18 H18A 109.3 . . ?
N2 C18 H18B 109.3 . . ?
N2 C18 C19 111.5(9) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C20 C19 C18 118.7(10) . . ?
C24 C19 C18 122.5(10) . . ?
C24 C19 C20 118.7(11) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(11) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(11) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(12) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.4(11) . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 120.7(11) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?

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 C14 C15 C16 -176.6(7) . . . . ?
O2 C10 C11 C12 -56(2) . . . . ?
O2 C10 C11 C16 121.4(11) . . . . ?
O2 C10 C17 O3 53.8(14) . . . . ?
O2 C10 C17 N2 -129.5(8) . . . . ?
N1 C1 C2 C3 178.0(11) . . . . ?
N1 C1 C6 C5 178.3(10) . . . . ?
N1 C1 C6 C7 -1.5(13) . . . . ?
N1 C8 C9 O1 -177.5(13) . . . . ?
N1 C8 C9 O2 3.6(11) . . . . ?
N1 C10 C11 C12 67.6(15) . . . . ?
N1 C10 C11 C16 -114.6(11) . . . . ?
N1 C10 C17 O3 -57.3(15) . . . . ?
N1 C10 C17 N2 119.5(9) . . . . ?
N2 C18 C19 C20 -59.8(12) . . . . ?
N2 C18 C19 C24 116.4(12) . . . . ?
C1 N1 C8 C7 -0.2(13) . . . . ?
C1 N1 C8 C9 176.2(9) . . . . ?
C1 N1 C10 O2 -177.8(13) . . . . ?
C1 N1 C10 C11 51.7(19) . . . . ?
C1 N1 C10 C17 -64.5(18) . . . . ?
C1 C2 C3 C4 2.3(17) . . . . ?
C1 C6 C7 C8 1.4(13) . . . . ?
C2 C1 C6 C5 -4.3(18) . . . . ?
C2 C1 C6 C7 175.9(12) . . . . ?
C2 C3 C4 C5 -2.6(19) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 3.8(17) . . . . ?
C4 C5 C6 C7 -176.4(13) . . . . ?
C5 C6 C7 C8 -178.4(11) . . . . ?
C6 C1 C2 C3 1.2(19) . . . . ?
C6 C7 C8 N1 -0.7(12) . . . . ?
C6 C7 C8 C9 -174.8(14) . . . . ?
C7 C8 C9 O1 -3(3) . . . . ?
C7 C8 C9 O2 177.7(14) . . . . ?
C8 N1 C1 C2 -176.3(12) . . . . ?
C8 N1 C1 C6 1.0(13) . . . . ?
C8 N1 C10 O2 -3.7(12) . . . . ?
C8 N1 C10 C11 -134.2(9) . . . . ?
C8 N1 C10 C17 109.5(9) . . . . ?
C9 O2 C10 N1 6.1(11) . . . . ?
C9 O2 C10 C11 137.0(12) . . . . ?
C9 O2 C10 C17 -108.7(9) . . . . ?
C10 O2 C9 O1 174.8(12) . . . . ?
C10 O2 C9 C8 -6.1(11) . . . . ?
C10 N1 C1 C2 -2(2) . . . . ?
C10 N1 C1 C6 175.2(12) . . . . ?
C10 N1 C8 C7 -176.1(9) . . . . ?
C10 N1 C8 C9 0.2(12) . . . . ?
C10 C11 C12 C13 -178.9(12) . . . . ?
C10 C11 C16 N2 -2.5(13) . . . . ?
C10 C11 C16 C15 178.7(10) . . . . ?
C11 C10 C17 O3 177.3(12) . . . . ?
C11 C10 C17 N2 -5.9(11) . . . . ?
C11 C12 C13 C14 -0.2(16) . . . . ?
C12 C11 C16 N2 175.5(10) . . . . ?
C12 C11 C16 C15 -3.3(17) . . . . ?
C12 C13 C14 Br1 176.9(8) . . . . ?
C12 C13 C14 C15 -3.5(17) . . . . ?
C13 C14 C15 C16 3.8(16) . . . . ?
C14 C15 C16 N2 -179.0(10) . . . . ?
C14 C15 C16 C11 -0.4(15) . . . . ?
C16 N2 C17 O3 -178.6(11) . . . . ?
C16 N2 C17 C10 4.7(11) . . . . ?
C16 N2 C18 C19 -73.5(12) . . . . ?
C16 C11 C12 C13 3.6(17) . . . . ?
C17 N2 C16 C11 -1.6(12) . . . . ?
C17 N2 C16 C15 177.1(10) . . . . ?
C17 N2 C18 C19 104.3(11) . . . . ?
C17 C10 C11 C12 -172.8(12) . . . . ?
C17 C10 C11 C16 4.9(11) . . . . ?
C18 N2 C16 C11 176.4(9) . . . . ?
C18 N2 C16 C15 -4.9(16) . . . . ?
C18 N2 C17 O3 3.4(18) . . . . ?
C18 N2 C17 C10 -173.4(9) . . . . ?
C18 C19 C20 C21 176.8(11) . . . . ?
C18 C19 C24 C23 -178.2(10) . . . . ?
C19 C20 C21 C22 0.9(19) . . . . ?
C20 C19 C24 C23 -2.0(17) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 -0.8(19) . . . . ?
C22 C23 C24 C19 2.2(18) . . . . ?
C24 C19 C20 C21 0.5(18) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_date_sample_data_collection 2016-11-22
_olex2_submission_special_instructions 'No special instructions were received'
