# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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. 
# 
#######################################################################

data_969
_database_code_depnum_ccdc_archive 'CCDC 2016011'
loop_
_audit_author_name
_audit_author_address
'VIERANDRA KUMAR'
;IITK
India
;
_audit_update_record             
;
2020-07-13 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_audit_creation_date             2020-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H19 Br Cl N O2'
_chemical_formula_sum            'C23 H19 Br Cl N O2'
_chemical_formula_weight         456.75
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O '
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                   10.9206(4)
_cell_length_b                   6.2585(2)
_cell_length_c                   14.4384(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.980(3)
_cell_angle_gamma                90
_cell_volume                     971.88(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6573
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.0310
_cell_measurement_theta_min      3.1370
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7966
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  30.00   0.50    9.50    --    7.20   9.00-149.00   52
  2  ω     -8.00  17.00   0.50    9.50    --   -7.60  -9.00  36.00   50
  3  ω     50.00  97.00   0.50    9.50    --    7.20  77.00 -30.00   94
  4  ω    -57.00  36.00   0.50    9.50    --    7.20 -57.00 -90.00  186
  5  ω    -23.00  94.00   0.50    9.50    --    7.20  57.00-120.00  234
  6  ω    -59.00 -31.00   0.50    9.50    --   -7.60 -82.00-120.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0185871000
_diffrn_orient_matrix_UB_12      -0.0078261000
_diffrn_orient_matrix_UB_13      -0.0445695000
_diffrn_orient_matrix_UB_21      0.0630169000
_diffrn_orient_matrix_UB_22      0.0120687000
_diffrn_orient_matrix_UB_23      0.0217155000
_diffrn_orient_matrix_UB_31      0.0055079000
_diffrn_orient_matrix_UB_32      -0.1124686000
_diffrn_orient_matrix_UB_33      0.0053997000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                3064
_reflns_number_total             3140
_reflns_odcompleteness_completeness 99.54
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0251
_refine_ls_restrained_S_all      1.064
_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)+(0.0370P)²+0.3497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0640
_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 C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1A)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C23(H23), C13(H13), C20(H20), C21(H21), C12(H12), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C)
;
_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 0.84930(3) -0.08879(7) 0.35883(2) 0.02082(13) Uani 1 1 d . . . . .
Cl1 Cl 0.76259(8) 0.97206(14) 0.07770(6) 0.0181(2) Uani 1 1 d . . . . .
O2 O 0.3273(3) 0.2012(5) 0.31145(19) 0.0178(6) Uani 1 1 d . . . . .
O1 O 0.2547(2) 0.8586(4) 0.14991(18) 0.0153(6) Uani 1 1 d . . . . .
N1 N 0.5959(3) 0.6863(6) 0.4781(2) 0.0184(8) Uani 1 1 d . . . . .
H1 H 0.606385 0.764365 0.527835 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6177(3) 0.4315(7) 0.3746(2) 0.0104(7) Uani 1 1 d . . . . .
C23 C 0.6714(4) 0.2454(6) 0.3428(3) 0.0135(8) Uani 1 1 d . . . . .
H23 H 0.639516 0.184689 0.284787 0.016 Uiso 1 1 calc R U . . .
C22 C 0.7717(4) 0.1577(6) 0.4001(3) 0.0145(8) Uani 1 1 d . . . . .
C13 C 0.5231(4) 1.0876(7) 0.0707(3) 0.0150(8) Uani 1 1 d . . . . .
H13 H 0.542129 1.205621 0.036657 0.018 Uiso 1 1 calc R U . . .
C14 C 0.6136(3) 0.9412(7) 0.1049(2) 0.0115(8) Uani 1 1 d . . . . .
C5 C 0.3030(3) 0.5327(7) 0.2345(3) 0.0134(8) Uani 1 1 d . . . . .
C19 C 0.6662(3) 0.5105(7) 0.4647(3) 0.0145(8) Uani 1 1 d . . . . .
C6 C 0.2560(3) 0.3422(6) 0.2766(2) 0.0129(8) Uani 1 1 d . . . . .
C17 C 0.5164(3) 0.5629(6) 0.3348(3) 0.0122(8) Uani 1 1 d . . . . .
C8 C 0.0359(3) 0.4429(6) 0.1958(2) 0.0128(8) Uani 1 1 d . . . . .
C20 C 0.7690(3) 0.4209(9) 0.5215(2) 0.0179(8) Uani 1 1 d . . . . .
H20 H 0.800797 0.479083 0.579959 0.021 Uiso 1 1 calc R U . . .
C10 C -0.0981(4) 0.4456(7) 0.2124(3) 0.0197(10) Uani 1 1 d . . . . .
H10A H -0.148649 0.524717 0.163044 0.030 Uiso 1 1 calc R U . . .
H10B H -0.101550 0.512104 0.271825 0.030 Uiso 1 1 calc R U . . .
H10C H -0.128502 0.301771 0.212851 0.030 Uiso 1 1 calc R U . . .
C21 C 0.8227(4) 0.2430(7) 0.4885(3) 0.0171(9) Uani 1 1 d . . . . .
H21 H 0.892142 0.179920 0.524586 0.020 Uiso 1 1 calc R U . . .
C12 C 0.4035(4) 1.0570(6) 0.0876(3) 0.0144(8) Uani 1 1 d . . . . .
H12 H 0.340917 1.153698 0.064645 0.017 Uiso 1 1 calc R U . . .
C1 C 0.4418(3) 0.5478(6) 0.2365(3) 0.0118(8) Uani 1 1 d . . . . .
H1A H 0.467669 0.417077 0.207850 0.014 Uiso 1 1 calc R U . . .
C15 C 0.5890(4) 0.7664(6) 0.1578(3) 0.0139(8) Uani 1 1 d . . . . .
H15 H 0.652151 0.670886 0.180823 0.017 Uiso 1 1 calc R U . . .
C4 C 0.2215(4) 0.6802(6) 0.1941(3) 0.0130(8) Uani 1 1 d . . . . .
C3 C 0.3779(3) 0.8797(7) 0.1393(2) 0.0115(8) Uani 1 1 d . . . . .
C9 C 0.0412(4) 0.3252(7) 0.1034(3) 0.0188(9) Uani 1 1 d . . . . .
H9A H 0.013049 0.180899 0.107752 0.028 Uiso 1 1 calc R U . . .
H9B H 0.125237 0.324450 0.091911 0.028 Uiso 1 1 calc R U . . .
H9C H -0.011309 0.396764 0.052555 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1185(4) 0.3288(7) 0.2778(3) 0.0170(9) Uani 1 1 d . . . . .
H7A H 0.102477 0.389705 0.336317 0.020 Uiso 1 1 calc R U . . .
H7B H 0.094710 0.179358 0.276960 0.020 Uiso 1 1 calc R U . . .
C16 C 0.5069(4) 0.7184(7) 0.4004(3) 0.0156(9) Uani 1 1 d . . . . .
H16 H 0.448827 0.828537 0.392968 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4692(4) 0.7342(6) 0.1763(3) 0.0114(8) Uani 1 1 d . . . . .
C11 C 0.0841(4) 0.6730(6) 0.1917(3) 0.0172(9) Uani 1 1 d . . . . .
H11A H 0.042322 0.740821 0.134439 0.021 Uiso 1 1 calc R U . . .
H11B H 0.064004 0.753213 0.244573 0.021 Uiso 1 1 calc R U . . .


_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 C22 1.905(4) . ?
Cl1 C14 1.749(3) . ?
O2 C6 1.226(5) . ?
O1 C4 1.366(5) . ?
O1 C3 1.386(4) . ?
N1 H1 0.8600 . ?
N1 C19 1.375(5) . ?
N1 C16 1.366(5) . ?
C18 C23 1.416(6) . ?
C18 C19 1.406(5) . ?
C18 C17 1.417(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.368(6) . ?
C22 C21 1.407(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(6) . ?
C13 C12 1.383(6) . ?
C14 C15 1.386(6) . ?
C5 C6 1.471(5) . ?
C5 C1 1.514(5) . ?
C5 C4 1.343(6) . ?
C19 C20 1.388(6) . ?
C6 C7 1.507(6) . ?
C17 C1 1.512(5) . ?
C17 C16 1.374(6) . ?
C8 C10 1.524(5) . ?
C8 C9 1.534(5) . ?
C8 C7 1.535(5) . ?
C8 C11 1.538(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C21 H21 0.9300 . ?
C12 H12 0.9300 . ?
C12 C3 1.393(6) . ?
C1 H1A 0.9800 . ?
C1 C2 1.515(5) . ?
C15 H15 0.9300 . ?
C15 C2 1.394(6) . ?
C4 C11 1.496(5) . ?
C3 C2 1.387(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C16 H16 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

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
C4 O1 C3 118.1(3) . . ?
C19 N1 H1 125.1 . . ?
C16 N1 H1 125.1 . . ?
C16 N1 C19 109.7(3) . . ?
C23 C18 C17 133.1(3) . . ?
C19 C18 C23 118.6(3) . . ?
C19 C18 C17 108.3(4) . . ?
C18 C23 H23 121.1 . . ?
C22 C23 C18 117.8(3) . . ?
C22 C23 H23 121.1 . . ?
C23 C22 Br1 119.3(3) . . ?
C23 C22 C21 123.1(4) . . ?
C21 C22 Br1 117.6(3) . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 119.1(4) . . ?
C12 C13 H13 120.5 . . ?
C13 C14 Cl1 118.9(3) . . ?
C13 C14 C15 121.8(3) . . ?
C15 C14 Cl1 119.2(3) . . ?
C6 C5 C1 117.6(3) . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C1 123.5(4) . . ?
N1 C19 C18 106.3(3) . . ?
N1 C19 C20 130.9(4) . . ?
C20 C19 C18 122.7(4) . . ?
O2 C6 C5 120.7(3) . . ?
O2 C6 C7 121.2(3) . . ?
C5 C6 C7 118.1(3) . . ?
C18 C17 C1 126.9(3) . . ?
C16 C17 C18 106.2(3) . . ?
C16 C17 C1 126.7(4) . . ?
C10 C8 C9 108.9(3) . . ?
C10 C8 C7 109.6(3) . . ?
C10 C8 C11 109.9(3) . . ?
C9 C8 C7 110.0(3) . . ?
C9 C8 C11 110.6(3) . . ?
C7 C8 C11 107.8(3) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118.1(3) . . ?
C21 C20 H20 121.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.6(4) . . ?
C20 C21 H21 120.2 . . ?
C13 C12 H12 120.4 . . ?
C13 C12 C3 119.3(4) . . ?
C3 C12 H12 120.4 . . ?
C5 C1 H1A 107.5 . . ?
C5 C1 C2 109.5(3) . . ?
C17 C1 C5 113.4(3) . . ?
C17 C1 H1A 107.5 . . ?
C17 C1 C2 111.2(3) . . ?
C2 C1 H1A 107.5 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C2 119.9(4) . . ?
C2 C15 H15 120.1 . . ?
O1 C4 C11 111.1(3) . . ?
C5 C4 O1 123.7(3) . . ?
C5 C4 C11 125.2(4) . . ?
O1 C3 C12 115.1(3) . . ?
O1 C3 C2 122.8(3) . . ?
C2 C3 C12 122.1(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C7 C8 114.7(3) . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
N1 C16 C17 109.5(4) . . ?
N1 C16 H16 125.3 . . ?
C17 C16 H16 125.3 . . ?
C15 C2 C1 120.4(4) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 C15 117.8(3) . . ?
C8 C11 H11A 109.2 . . ?
C8 C11 H11B 109.2 . . ?
C4 C11 C8 112.0(3) . . ?
C4 C11 H11A 109.2 . . ?
C4 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?

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 C22 C21 C20 -179.6(3) . . . . ?
Cl1 C14 C15 C2 -177.0(3) . . . . ?
O2 C6 C7 C8 -151.4(4) . . . . ?
O1 C4 C11 C8 152.7(3) . . . . ?
O1 C3 C2 C1 -3.8(6) . . . . ?
O1 C3 C2 C15 177.2(3) . . . . ?
N1 C19 C20 C21 -178.9(4) . . . . ?
C18 C23 C22 Br1 -178.5(3) . . . . ?
C18 C23 C22 C21 0.4(6) . . . . ?
C18 C19 C20 C21 -2.0(6) . . . . ?
C18 C17 C1 C5 127.0(4) . . . . ?
C18 C17 C1 C2 -109.1(4) . . . . ?
C18 C17 C16 N1 -0.8(4) . . . . ?
C23 C18 C19 N1 -178.6(3) . . . . ?
C23 C18 C19 C20 3.8(6) . . . . ?
C23 C18 C17 C1 -6.7(7) . . . . ?
C23 C18 C17 C16 178.6(4) . . . . ?
C23 C22 C21 C20 1.4(6) . . . . ?
C13 C14 C15 C2 0.9(5) . . . . ?
C13 C12 C3 O1 -177.9(3) . . . . ?
C13 C12 C3 C2 1.3(6) . . . . ?
C14 C13 C12 C3 0.4(6) . . . . ?
C14 C15 C2 C1 -178.1(3) . . . . ?
C14 C15 C2 C3 0.9(5) . . . . ?
C5 C6 C7 C8 30.3(5) . . . . ?
C5 C1 C2 C15 -172.4(3) . . . . ?
C5 C1 C2 C3 8.7(5) . . . . ?
C5 C4 C11 C8 -27.5(6) . . . . ?
C19 N1 C16 C17 0.5(5) . . . . ?
C19 C18 C23 C22 -2.9(5) . . . . ?
C19 C18 C17 C1 175.5(3) . . . . ?
C19 C18 C17 C16 0.7(4) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C6 C5 C1 C17 -64.5(4) . . . . ?
C6 C5 C1 C2 170.7(3) . . . . ?
C6 C5 C4 O1 -177.4(3) . . . . ?
C6 C5 C4 C11 2.9(6) . . . . ?
C17 C18 C23 C22 179.5(4) . . . . ?
C17 C18 C19 N1 -0.4(4) . . . . ?
C17 C18 C19 C20 -178.0(4) . . . . ?
C17 C1 C2 C15 61.5(4) . . . . ?
C17 C1 C2 C3 -117.4(4) . . . . ?
C10 C8 C7 C6 -171.9(3) . . . . ?
C10 C8 C11 C4 169.0(3) . . . . ?
C12 C13 C14 Cl1 176.3(3) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C12 C3 C2 C1 177.0(3) . . . . ?
C12 C3 C2 C15 -2.0(6) . . . . ?
C1 C5 C6 O2 -0.3(5) . . . . ?
C1 C5 C6 C7 178.0(3) . . . . ?
C1 C5 C4 O1 0.6(6) . . . . ?
C1 C5 C4 C11 -179.1(4) . . . . ?
C1 C17 C16 N1 -175.6(4) . . . . ?
C4 O1 C3 C12 175.4(3) . . . . ?
C4 O1 C3 C2 -3.8(5) . . . . ?
C4 C5 C6 O2 177.8(4) . . . . ?
C4 C5 C6 C7 -3.8(5) . . . . ?
C4 C5 C1 C17 117.5(4) . . . . ?
C4 C5 C1 C2 -7.3(5) . . . . ?
C3 O1 C4 C5 5.5(5) . . . . ?
C3 O1 C4 C11 -174.7(3) . . . . ?
C9 C8 C7 C6 68.4(4) . . . . ?
C9 C8 C11 C4 -70.8(4) . . . . ?
C7 C8 C11 C4 49.6(4) . . . . ?
C16 N1 C19 C18 -0.1(4) . . . . ?
C16 N1 C19 C20 177.2(4) . . . . ?
C16 C17 C1 C5 -59.3(5) . . . . ?
C16 C17 C1 C2 64.6(5) . . . . ?
C11 C8 C7 C6 -52.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.584
_oxdiff_exptl_absorpt_empirical_full_min 0.586
