# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_20221228jh_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2244403'
loop_
_audit_author_name
_audit_author_address
'Qifei Wu'
;Guizhou University
China
;
_audit_update_record             
;
2023-02-24 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;
_audit_creation_date             2023-01-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H18 Br N2 O3, C H2 Cl2'
_chemical_formula_sum            'C28 H20 Br Cl2 N2 O3'
_chemical_formula_weight         583.27
_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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.824(5)
_cell_length_b                   14.724(9)
_cell_length_c                   17.133(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2478(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3666
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      72.49
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.636
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    4.530
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.2325
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1686 before and 0.1094 after correction.
The Ratio of minimum to maximum transmission is 0.3085.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16610
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.832
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         88.739
_diffrn_reflns_theta_min         3.959
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.675
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.769
_reflns_number_gt                4198
_reflns_number_total             4705
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 
;
 Flack x determined using 1524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.202(10)
_refine_ls_extinction_coef       0.0142(15)
_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   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4705
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0911
_refine_ls_restrained_S_all      1.099
_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)+(0.1082P)²+17.5956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2537
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N008) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C00S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C009) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C00B(H00B)
3.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00C), C00J(H00F,H00G), C010(H01A,H01B)
3.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00K(H00K), C00I(H00I), C00D(H00D), C00T(H00T), C00R(H00R),
 C00V(H00V), C00O(H00O), C00X(H00X), C00N(H00N), C00W(H00W), C00Y(H00Y),
 C00Z(H00Z)
3.d Fitted hexagon refined as free rotating group:
 C00F(C00E,C009,C00A,C00K,C00I), C00G(C00C,C00D,C00T,C00R,C00V), C00X(C00N,
 C00P,C00W,C00Y,C00Z)
;
_atom_sites_solution_hydrogens   geom
_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
Br01 Br 0.88028(13) 0.17246(12) 0.32822(8) 0.0526(6) Uani 1 1 d . . . . .
Cl01 Cl 0.8824(6) 0.4087(6) 0.4611(4) 0.110(2) Uani 1 1 d . . . . .
O004 O 0.4890(7) 0.3236(7) 0.0951(3) 0.0326(18) Uani 1 1 d . . . . .
O005 O 0.2528(7) 0.4173(7) 0.1631(5) 0.043(2) Uani 1 1 d . . . . .
N006 N 0.6827(8) 0.4432(8) 0.1290(5) 0.031(2) Uani 1 1 d . . . . .
O007 O 0.6096(10) 0.2649(8) -0.0024(5) 0.053(3) Uani 1 1 d . . . . .
N008 N 0.3234(8) 0.3256(8) 0.2637(4) 0.0291(19) Uani 1 1 d . U . . .
C00B C 0.5511(9) 0.4591(8) 0.1648(6) 0.028(2) Uani 1 1 d . . . . .
H00B H 0.495008 0.496598 0.130140 0.033 Uiso 1 1 calc R U . . .
C00F C 0.7042(5) 0.2157(6) 0.3095(4) 0.035(3) Uani 1 1 d G . . . .
C00E C 0.6773(5) 0.2703(6) 0.2451(3) 0.031(3) Uani 1 1 d G . . . .
H00E H 0.746270 0.283296 0.209603 0.038 Uiso 1 1 calc R U . . .
C009 C 0.5475(6) 0.3053(5) 0.2337(3) 0.026(2) Uani 1 1 d G U . . .
C00A C 0.4444(5) 0.2858(6) 0.2867(4) 0.029(2) Uani 1 1 d G . . . .
C00K C 0.4713(6) 0.2313(6) 0.3511(3) 0.035(3) Uani 1 1 d G . . . .
H00K H 0.402340 0.218246 0.386605 0.042 Uiso 1 1 calc R U . . .
C00I C 0.6011(7) 0.1962(5) 0.3625(3) 0.033(2) Uani 1 1 d G . . . .
H00I H 0.619099 0.159736 0.405602 0.039 Uiso 1 1 calc R U . . .
C00G C 0.7354(6) 0.5298(6) 0.2323(4) 0.032(2) Uani 1 1 d G . . . .
C00C C 0.5958(6) 0.5147(5) 0.2344(3) 0.029(2) Uani 1 1 d G . . . .
C00D C 0.5174(5) 0.5534(6) 0.2932(4) 0.037(3) Uani 1 1 d G . . . .
H00D H 0.424025 0.543279 0.294649 0.044 Uiso 1 1 calc R U . . .
C00T C 0.5787(7) 0.6071(6) 0.3499(4) 0.045(3) Uani 1 1 d G . . . .
H00T H 0.526246 0.633014 0.389273 0.054 Uiso 1 1 calc R U . . .
C00R C 0.7183(8) 0.6222(6) 0.3478(4) 0.045(3) Uani 1 1 d G . . . .
H00R H 0.759286 0.658221 0.385743 0.054 Uiso 1 1 calc R U . . .
C00V C 0.7967(6) 0.5836(6) 0.2890(4) 0.044(3) Uani 1 1 d G . . . .
H00V H 0.890106 0.593693 0.287589 0.053 Uiso 1 1 calc R U . . .
C00H C 0.1999(9) 0.3308(10) 0.3116(6) 0.034(3) Uani 1 1 d . . . . .
H00A H 0.191689 0.275959 0.342556 0.041 Uiso 1 1 calc R U . . .
H00C H 0.120846 0.334754 0.277836 0.041 Uiso 1 1 calc R U . . .
C00J C 0.8600(11) 0.3740(10) 0.0779(6) 0.036(3) Uani 1 1 d . . . . .
H00F H 0.895641 0.388344 0.026563 0.044 Uiso 1 1 calc R U . . .
H00G H 0.890911 0.313670 0.092214 0.044 Uiso 1 1 calc R U . . .
C00L C 0.7924(10) 0.4783(9) 0.1666(6) 0.032(2) Uani 1 1 d . . . . .
C00M C 0.4893(9) 0.3657(9) 0.1720(6) 0.031(2) Uani 1 1 d . . . . .
C00O C 0.9066(11) 0.4384(11) 0.1331(7) 0.045(3) Uani 1 1 d . . . . .
H00O H 0.996907 0.451572 0.144833 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.7163(10) 0.3769(10) 0.0769(6) 0.035(3) Uani 1 1 d . . . . .
C00S C 0.3381(10) 0.3734(8) 0.1963(5) 0.027(2) Uani 1 1 d . U . . .
C00U C 0.6088(11) 0.3189(10) 0.0515(6) 0.039(3) Uani 1 1 d . . . . .
C00X C 0.2711(10) 0.4836(7) 0.4863(4) 0.065(5) Uani 1 1 d G . . . .
H00X H 0.311835 0.479623 0.535231 0.078 Uiso 1 1 calc R U . . .
C00N C 0.2641(9) 0.4073(6) 0.4387(4) 0.048(4) Uani 1 1 d G . . . .
H00N H 0.300172 0.352346 0.455686 0.058 Uiso 1 1 calc R U . . .
C00P C 0.2033(8) 0.4132(5) 0.3656(4) 0.035(3) Uani 1 1 d G . . . .
C00W C 0.1495(9) 0.4953(7) 0.3402(4) 0.053(4) Uani 1 1 d G . . . .
H00W H 0.108767 0.499265 0.291304 0.063 Uiso 1 1 calc R U . . .
C00Y C 0.1565(11) 0.5716(5) 0.3879(5) 0.056(4) Uani 1 1 d G . . . .
H00Y H 0.120429 0.626543 0.370848 0.068 Uiso 1 1 calc R U . . .
C00Z C 0.2173(11) 0.5657(6) 0.4609(5) 0.057(4) Uani 1 1 d G . . . .
H00Z H 0.221963 0.616724 0.492811 0.068 Uiso 1 1 calc R U . . .
C010 C 0.7034(19) 0.4125(14) 0.4570(9) 0.066(5) Uani 1 1 d . . . . .
H01A H 0.673177 0.473996 0.467757 0.079 Uiso 1 1 calc R U . . .
H01B H 0.673863 0.396787 0.404715 0.079 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6281(5) 0.3391(3) 0.5232(2) 0.0690(12) Uani 1 1 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
Br01 C00F 1.871(5) . ?
Cl01 C010 1.76(2) . ?
O004 C00M 1.456(12) . ?
O004 C00U 1.396(11) . ?
O005 C00S 1.202(14) . ?
N006 C00B 1.450(11) . ?
N006 C00L 1.357(13) . ?
N006 C00Q 1.363(17) . ?
O007 C00U 1.218(15) . ?
N008 C00A 1.384(10) . ?
N008 C00H 1.466(11) . ?
N008 C00S 1.360(14) . ?
C00B H00B 0.9800 . ?
C00B C00C 1.512(12) . ?
C00B C00M 1.508(17) . ?
C00F C00E 1.3900 . ?
C00F C00I 1.3900 . ?
C00E H00E 0.9300 . ?
C00E C009 1.3900 . ?
C009 C00A 1.3900 . ?
C009 C00M 1.495(12) . ?
C00A C00K 1.3900 . ?
C00K H00K 0.9300 . ?
C00K C00I 1.3900 . ?
C00I H00I 0.9300 . ?
C00G C00C 1.3900 . ?
C00G C00V 1.3900 . ?
C00G C00L 1.469(13) . ?
C00C C00D 1.3900 . ?
C00D H00D 0.9300 . ?
C00D C00T 1.3900 . ?
C00T H00T 0.9300 . ?
C00T C00R 1.3900 . ?
C00R H00R 0.9300 . ?
C00R C00V 1.3900 . ?
C00V H00V 0.9300 . ?
C00H H00A 0.9700 . ?
C00H H00C 0.9700 . ?
C00H C00P 1.526(15) . ?
C00J H00F 0.9700 . ?
C00J H00G 0.9700 . ?
C00J C00O 1.42(2) . ?
C00J C00Q 1.412(14) . ?
C00L C00O 1.390(16) . ?
C00M C00S 1.547(12) . ?
C00O H00O 0.9300 . ?
C00Q C00U 1.426(18) . ?
C00X H00X 0.9300 . ?
C00X C00N 1.3900 . ?
C00X C00Z 1.3900 . ?
C00N H00N 0.9300 . ?
C00N C00P 1.3900 . ?
C00P C00W 1.3900 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.3900 . ?
C00Y H00Y 0.9300 . ?
C00Y C00Z 1.3900 . ?
C00Z H00Z 0.9300 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 Cl1 1.733(17) . ?

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
C00U O004 C00M 120.2(8) . . ?
C00L N006 C00B 116.5(9) . . ?
C00L N006 C00Q 113.0(9) . . ?
C00Q N006 C00B 127.5(9) . . ?
C00A N008 C00H 125.0(8) . . ?
C00S N008 C00A 111.7(7) . . ?
C00S N008 C00H 122.5(9) . . ?
N006 C00B H00B 109.7 . . ?
N006 C00B C00C 99.3(7) . . ?
N006 C00B C00M 104.2(9) . . ?
C00C C00B H00B 109.7 . . ?
C00M C00B H00B 109.7 . . ?
C00M C00B C00C 123.1(8) . . ?
C00E C00F Br01 120.5(4) . . ?
C00E C00F C00I 120.0 . . ?
C00I C00F Br01 119.4(4) . . ?
C00F C00E H00E 120.0 . . ?
C009 C00E C00F 120.0 . . ?
C009 C00E H00E 120.0 . . ?
C00E C009 C00A 120.0 . . ?
C00E C009 C00M 132.1(5) . . ?
C00A C009 C00M 107.9(5) . . ?
N008 C00A C009 110.6(5) . . ?
N008 C00A C00K 129.4(5) . . ?
C009 C00A C00K 120.0 . . ?
C00A C00K H00K 120.0 . . ?
C00I C00K C00A 120.0 . . ?
C00I C00K H00K 120.0 . . ?
C00F C00I H00I 120.0 . . ?
C00K C00I C00F 120.0 . . ?
C00K C00I H00I 120.0 . . ?
C00C C00G C00V 120.0 . . ?
C00C C00G C00L 108.2(6) . . ?
C00V C00G C00L 131.7(6) . . ?
C00G C00C C00B 110.6(5) . . ?
C00D C00C C00B 129.3(5) . . ?
C00D C00C C00G 120.0 . . ?
C00C C00D H00D 120.0 . . ?
C00T C00D C00C 120.0 . . ?
C00T C00D H00D 120.0 . . ?
C00D C00T H00T 120.0 . . ?
C00R C00T C00D 120.0 . . ?
C00R C00T H00T 120.0 . . ?
C00T C00R H00R 120.0 . . ?
C00V C00R C00T 120.0 . . ?
C00V C00R H00R 120.0 . . ?
C00G C00V H00V 120.0 . . ?
C00R C00V C00G 120.0 . . ?
C00R C00V H00V 120.0 . . ?
N008 C00H H00A 109.4 . . ?
N008 C00H H00C 109.4 . . ?
N008 C00H C00P 111.3(9) . . ?
H00A C00H H00C 108.0 . . ?
C00P C00H H00A 109.4 . . ?
C00P C00H H00C 109.4 . . ?
H00F C00J H00G 108.4 . . ?
C00O C00J H00F 110.1 . . ?
C00O C00J H00G 110.1 . . ?
C00Q C00J H00F 110.1 . . ?
C00Q C00J H00G 110.1 . . ?
C00Q C00J C00O 108.1(11) . . ?
N006 C00L C00G 105.0(8) . . ?
N006 C00L C00O 106.5(10) . . ?
C00O C00L C00G 147.3(10) . . ?
O004 C00M C00B 108.3(8) . . ?
O004 C00M C009 112.8(10) . . ?
O004 C00M C00S 105.8(7) . . ?
C00B C00M C00S 110.0(10) . . ?
C009 C00M C00B 116.5(8) . . ?
C009 C00M C00S 102.7(7) . . ?
C00J C00O H00O 126.3 . . ?
C00L C00O C00J 107.3(10) . . ?
C00L C00O H00O 126.3 . . ?
N006 C00Q C00J 104.8(11) . . ?
N006 C00Q C00U 116.7(9) . . ?
C00J C00Q C00U 136.5(13) . . ?
O005 C00S N008 127.3(9) . . ?
O005 C00S C00M 125.6(10) . . ?
N008 C00S C00M 107.0(8) . . ?
O004 C00U C00Q 115.5(10) . . ?
O007 C00U O004 116.3(11) . . ?
O007 C00U C00Q 128.2(10) . . ?
C00N C00X H00X 120.0 . . ?
C00N C00X C00Z 120.0 . . ?
C00Z C00X H00X 120.0 . . ?
C00X C00N H00N 120.0 . . ?
C00P C00N C00X 120.0 . . ?
C00P C00N H00N 120.0 . . ?
C00N C00P C00H 120.4(7) . . ?
C00N C00P C00W 120.0 . . ?
C00W C00P C00H 119.5(7) . . ?
C00P C00W H00W 120.0 . . ?
C00Y C00W C00P 120.0 . . ?
C00Y C00W H00W 120.0 . . ?
C00W C00Y H00Y 120.0 . . ?
C00W C00Y C00Z 120.0 . . ?
C00Z C00Y H00Y 120.0 . . ?
C00X C00Z H00Z 120.0 . . ?
C00Y C00Z C00X 120.0 . . ?
C00Y C00Z H00Z 120.0 . . ?
Cl01 C010 H01A 109.1 . . ?
Cl01 C010 H01B 109.1 . . ?
H01A C010 H01B 107.9 . . ?
Cl1 C010 Cl01 112.3(10) . . ?
Cl1 C010 H01A 109.1 . . ?
Cl1 C010 H01B 109.1 . . ?

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
Br01 C00F C00E C009 -177.1(6) . . . . ?
Br01 C00F C00I C00K 177.1(6) . . . . ?
O004 C00M C00S O005 -62.7(16) . . . . ?
O004 C00M C00S N008 120.6(10) . . . . ?
N006 C00B C00C C00G 2.9(9) . . . . ?
N006 C00B C00C C00D 179.2(7) . . . . ?
N006 C00B C00M O004 -55.1(9) . . . . ?
N006 C00B C00M C009 73.4(10) . . . . ?
N006 C00B C00M C00S -170.3(7) . . . . ?
N006 C00L C00O C00J -3.8(14) . . . . ?
N006 C00Q C00U O004 -13.5(16) . . . . ?
N006 C00Q C00U O007 168.1(13) . . . . ?
N008 C00A C00K C00I 178.5(10) . . . . ?
N008 C00H C00P C00N -87.3(10) . . . . ?
N008 C00H C00P C00W 90.4(9) . . . . ?
C00B N006 C00L C00G -4.3(14) . . . . ?
C00B N006 C00L C00O 166.8(11) . . . . ?
C00B N006 C00Q C00J -163.4(10) . . . . ?
C00B N006 C00Q C00U 3.3(17) . . . . ?
C00B C00C C00D C00T -176.0(9) . . . . ?
C00B C00M C00S O005 54.1(14) . . . . ?
C00B C00M C00S N008 -122.6(10) . . . . ?
C00F C00E C009 C00A 0.0 . . . . ?
C00F C00E C009 C00M 179.0(10) . . . . ?
C00E C00F C00I C00K 0.0 . . . . ?
C00E C009 C00A N008 -178.8(8) . . . . ?
C00E C009 C00A C00K 0.0 . . . . ?
C00E C009 C00M O004 65.0(11) . . . . ?
C00E C009 C00M C00B -61.3(12) . . . . ?
C00E C009 C00M C00S 178.4(7) . . . . ?
C009 C00A C00K C00I 0.0 . . . . ?
C009 C00M C00S O005 178.8(11) . . . . ?
C009 C00M C00S N008 2.2(12) . . . . ?
C00A N008 C00H C00P 85.3(14) . . . . ?
C00A N008 C00S O005 -177.7(11) . . . . ?
C00A N008 C00S C00M -1.1(13) . . . . ?
C00A C009 C00M O004 -115.9(7) . . . . ?
C00A C009 C00M C00B 117.9(7) . . . . ?
C00A C009 C00M C00S -2.5(9) . . . . ?
C00A C00K C00I C00F 0.0 . . . . ?
C00I C00F C00E C009 0.0 . . . . ?
C00G C00C C00D C00T 0.0 . . . . ?
C00G C00L C00O C00J 160.2(18) . . . . ?
C00C C00B C00M O004 -166.5(8) . . . . ?
C00C C00B C00M C009 -38.0(12) . . . . ?
C00C C00B C00M C00S 78.3(10) . . . . ?
C00C C00G C00V C00R 0.0 . . . . ?
C00C C00G C00L N006 5.9(11) . . . . ?
C00C C00G C00L C00O -158.2(19) . . . . ?
C00C C00D C00T C00R 0.0 . . . . ?
C00D C00T C00R C00V 0.0 . . . . ?
C00T C00R C00V C00G 0.0 . . . . ?
C00V C00G C00C C00B 176.7(8) . . . . ?
C00V C00G C00C C00D 0.0 . . . . ?
C00V C00G C00L N006 -176.7(7) . . . . ?
C00V C00G C00L C00O 19(3) . . . . ?
C00H N008 C00A C009 -170.1(10) . . . . ?
C00H N008 C00A C00K 11.3(15) . . . . ?
C00H N008 C00S O005 -7.8(19) . . . . ?
C00H N008 C00S C00M 168.8(10) . . . . ?
C00H C00P C00W C00Y -177.7(8) . . . . ?
C00J C00Q C00U O004 147.8(13) . . . . ?
C00J C00Q C00U O007 -31(2) . . . . ?
C00L N006 C00B C00C 1.1(13) . . . . ?
C00L N006 C00B C00M -126.7(11) . . . . ?
C00L N006 C00Q C00J -4.1(14) . . . . ?
C00L N006 C00Q C00U 162.7(11) . . . . ?
C00L C00G C00C C00B -5.5(9) . . . . ?
C00L C00G C00C C00D 177.8(8) . . . . ?
C00L C00G C00V C00R -177.1(10) . . . . ?
C00M O004 C00U O007 162.8(12) . . . . ?
C00M O004 C00U C00Q -15.8(17) . . . . ?
C00M C00B C00C C00G 116.7(8) . . . . ?
C00M C00B C00C C00D -66.9(12) . . . . ?
C00M C009 C00A N008 2.0(8) . . . . ?
C00M C009 C00A C00K -179.2(7) . . . . ?
C00O C00J C00Q N006 1.5(14) . . . . ?
C00O C00J C00Q C00U -161.2(13) . . . . ?
C00Q N006 C00B C00C 159.8(10) . . . . ?
C00Q N006 C00B C00M 32.1(13) . . . . ?
C00Q N006 C00L C00G -166.1(9) . . . . ?
C00Q N006 C00L C00O 5.0(14) . . . . ?
C00Q C00J C00O C00L 1.4(15) . . . . ?
C00S N008 C00A C009 -0.5(11) . . . . ?
C00S N008 C00A C00K -179.2(7) . . . . ?
C00S N008 C00H C00P -83.2(12) . . . . ?
C00U O004 C00M C00B 52.8(13) . . . . ?
C00U O004 C00M C009 -77.8(13) . . . . ?
C00U O004 C00M C00S 170.7(11) . . . . ?
C00X C00N C00P C00H 177.7(8) . . . . ?
C00X C00N C00P C00W 0.0 . . . . ?
C00N C00X C00Z C00Y 0.0 . . . . ?
C00N C00P C00W C00Y 0.0 . . . . ?
C00P C00W C00Y C00Z 0.0 . . . . ?
C00W C00Y C00Z C00X 0.0 . . . . ?
C00Z C00X C00N C00P 0.0 . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
