# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2413036'
loop_
_audit_author_name
_audit_author_address
'Bangzhong Wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2024-12-31 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_audit_creation_date             2024-12-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 Br F3 N O8'
_chemical_formula_sum            'C24 H23 Br F3 N O8'
_chemical_formula_weight         590.34
_chemical_absolute_configuration unk
_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'
F F 0.0171 0.0103 '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                   11.7404(11)
_cell_length_b                   8.3449(8)
_cell_length_c                   13.0752(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.168(3)
_cell_angle_gamma                90
_cell_volume                     1277.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5377
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      19.82
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5078
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1462 before and 0.0975 after correction.
The Ratio of minimum to maximum transmission is 0.6813.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30400
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         1.739
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.860
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3504
_reflns_number_total             4505
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 1261 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0635P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1336
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N009-O00C \\sim N0-O00D
 with sigma of 0.02
 N009-O00F \\sim N0-O00G
 with sigma of 0.02
 N009-C00Y \\sim N0-C00Y
 with sigma of 0.02
 O00C-O00F \\sim O00D-O00G
 with sigma of 0.04
 O00C-C00Y \\sim O00D-C00Y
 with sigma of 0.04
 O00F-C00Y \\sim O00G-C00Y
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N009 \\sim O00F \\sim O00G \\sim O00C \\sim N0 \\sim O00D: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C00Y, N009, O00F, O00C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O00G, N0, C00Y, O00D
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(N0)=Sof(O00G)=Sof(O00D)=1-FVAR(1)
 Sof(N009)=Sof(O00C)=Sof(O00F)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00U(H00U)
6.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00K(H00C,H00D), C00Q(H00F,H00G)
6.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00P(H00P), C00R(H00R), C00S(H00S), C00V(H00V)
6.d Idealised Me refined as rotating group:
 C00Z(H00H,H00J,H00K), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_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
Br01 Br 0.66095(7) 1.08494(15) 0.82630(6) 0.0462(3) Uani 1 1 d . . . . .
O002 O 0.3690(4) 0.4064(6) 0.5012(4) 0.0192(12) Uani 1 1 d . . . . .
O003 O 0.1629(4) 0.2104(6) 0.6893(4) 0.0233(13) Uani 1 1 d . . . . .
O004 O 0.3154(4) 0.7776(7) 0.6384(4) 0.0224(12) Uani 1 1 d . . . . .
F005 F 0.0787(4) -0.0659(6) 0.5034(4) 0.0427(13) Uani 1 1 d . . . . .
O006 O 0.1569(4) 0.1454(6) 0.3678(4) 0.0250(14) Uani 1 1 d . . . . .
O007 O 0.3386(4) 0.0616(7) 0.3914(4) 0.0277(13) Uani 1 1 d . . . . .
O008 O 0.1448(5) 0.3272(8) 0.8701(4) 0.0392(17) Uani 1 1 d . . . . .
N009 N 0.2481(18) 0.979(3) 0.9755(15) 0.023(3) Uani 0.66(7) 1 d D U P A 1
F00A F -0.0247(4) 0.1337(6) 0.5298(5) 0.0554(17) Uani 1 1 d . . . . .
F00B F 0.0294(5) -0.0211(8) 0.6516(4) 0.070(2) Uani 1 1 d . . . . .
O00C O 0.280(2) 1.064(3) 1.0361(16) 0.041(4) Uani 0.66(7) 1 d D U P A 1
C00D C 0.2724(6) 0.5117(9) 0.4914(6) 0.0195(18) Uani 1 1 d . . . . .
H00A H 0.233300 0.512506 0.555966 0.023 Uiso 1 1 calc R U . . .
H00B H 0.217471 0.474143 0.435487 0.023 Uiso 1 1 calc R U . . .
C00E C 0.3559(6) 0.2712(9) 0.5675(6) 0.0173(17) Uani 1 1 d . . . . .
H00E H 0.424231 0.200890 0.562618 0.021 Uiso 1 1 calc R U . . .
O00F O 0.1618(17) 0.906(4) 0.9588(17) 0.048(4) Uani 0.66(7) 1 d D U P A 1
C00G C 0.2549(6) 0.2985(9) 0.7300(6) 0.0193(18) Uani 1 1 d . . . . .
C00H C 0.5112(6) 1.0000(10) 0.8173(5) 0.0230(18) Uani 1 1 d . . . . .
C00I C 0.4417(6) 1.0285(10) 0.8958(6) 0.028(2) Uani 1 1 d . . . . .
H00I H 0.467252 1.089455 0.954338 0.034 Uiso 1 1 calc R U . . .
C00J C 0.1679(6) 0.1505(9) 0.5923(6) 0.0187(17) Uani 1 1 d . . . . .
C00K C 0.3125(6) 0.6764(9) 0.4682(6) 0.0195(18) Uani 1 1 d . . . . .
H00C H 0.245051 0.745858 0.453048 0.023 Uiso 1 1 calc R U . . .
H00D H 0.355285 0.672010 0.405746 0.023 Uiso 1 1 calc R U . . .
C00L C 0.3539(7) 0.3241(10) 0.6780(6) 0.0200(19) Uani 1 1 d . . . . .
C00M C 0.4740(6) 0.9164(10) 0.7290(6) 0.0240(18) Uani 1 1 d . . . . .
H00M H 0.523506 0.899665 0.675654 0.029 Uiso 1 1 calc R U . . .
C00N C 0.2463(7) 0.3591(11) 0.8272(6) 0.027(2) Uani 1 1 d . . . . .
C00O C 0.2516(6) 0.1739(9) 0.5318(6) 0.0179(17) Uani 1 1 d . . . . .
C00P C 0.4425(6) 0.4063(10) 0.7257(6) 0.0256(19) Uani 1 1 d . . . . .
H00P H 0.509807 0.424743 0.691242 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.3869(6) 0.7509(10) 0.5527(6) 0.0227(19) Uani 1 1 d . . . . .
H00F H 0.451365 0.678814 0.573798 0.027 Uiso 1 1 calc R U . . .
H00G H 0.418323 0.853838 0.529645 0.027 Uiso 1 1 calc R U . . .
C00R C 0.3371(7) 0.4428(12) 0.8751(6) 0.031(2) Uani 1 1 d . . . . .
H00R H 0.332002 0.485409 0.941962 0.037 Uiso 1 1 calc R U . . .
C00S C 0.4350(7) 0.4633(11) 0.8244(6) 0.032(2) Uani 1 1 d . . . . .
H00S H 0.498445 0.517482 0.857807 0.038 Uiso 1 1 calc R U . . .
C00T C 0.2540(6) 0.1174(9) 0.4239(5) 0.0210(18) Uani 1 1 d . . . . .
C00U C 0.1506(6) 0.0959(12) 0.2590(5) 0.0273(18) Uani 1 1 d . . . . .
H00U H 0.223882 0.123146 0.228663 0.033 Uiso 1 1 calc R U . . .
C00V C 0.2918(7) 0.8809(10) 0.8005(6) 0.0267(19) Uani 1 1 d . . . . .
H00V H 0.216234 0.839268 0.796043 0.032 Uiso 1 1 calc R U . . .
C00W C 0.0627(6) 0.0477(10) 0.5705(6) 0.026(2) Uani 1 1 d . . . . .
C00X C 0.3624(7) 0.8577(10) 0.7204(6) 0.022(2) Uani 1 1 d . . . . .
C00Y C 0.3324(6) 0.9639(11) 0.8853(6) 0.0289(19) Uani 1 1 d D . . . .
C00Z C 0.1289(7) 0.4028(14) 0.9664(6) 0.045(3) Uani 1 1 d . . . . .
H00H H 0.142600 0.518165 0.960630 0.068 Uiso 1 1 calc R U . . .
H00J H 0.182760 0.357367 1.019421 0.068 Uiso 1 1 calc R U . . .
H00K H 0.050595 0.384510 0.984880 0.068 Uiso 1 1 calc R U . . .
C010 C 0.0549(8) 0.1920(13) 0.2066(7) 0.044(3) Uani 1 1 d . . . . .
H01A H -0.016078 0.170307 0.239168 0.066 Uiso 1 1 calc R U . . .
H01B H 0.045400 0.161945 0.133997 0.066 Uiso 1 1 calc R U . . .
H01C H 0.073045 0.306428 0.212381 0.066 Uiso 1 1 calc R U . . .
C011 C 0.1297(8) -0.0825(11) 0.2502(6) 0.038(2) Uani 1 1 d . . . . .
H01D H 0.197754 -0.140256 0.278058 0.057 Uiso 1 1 calc R U . . .
H01E H 0.113523 -0.111227 0.177972 0.057 Uiso 1 1 calc R U . . .
H01F H 0.064407 -0.111595 0.288984 0.057 Uiso 1 1 calc R U . . .
N0 N 0.263(3) 1.010(7) 0.979(3) 0.028(5) Uani 0.34(7) 1 d D U P A 2
O00G O 0.182(3) 0.948(6) 0.979(3) 0.040(5) Uani 0.34(7) 1 d D U P A 2
O00D O 0.309(3) 1.094(6) 1.042(2) 0.034(5) Uani 0.34(7) 1 d D U P A 2


_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 C00H 1.892(7) . ?
O002 C00D 1.433(8) . ?
O002 C00E 1.438(9) . ?
O003 C00G 1.381(8) . ?
O003 C00J 1.369(8) . ?
O004 C00Q 1.466(9) . ?
O004 C00X 1.348(10) . ?
F005 C00W 1.314(9) . ?
O006 C00T 1.330(8) . ?
O006 C00U 1.478(8) . ?
O007 C00T 1.202(8) . ?
O008 C00N 1.379(9) . ?
O008 C00Z 1.432(10) . ?
N009 O00C 1.106(15) . ?
N009 O00F 1.186(15) . ?
N009 C00Y 1.599(13) . ?
F00A C00W 1.332(9) . ?
F00B C00W 1.292(9) . ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00D C00K 1.490(10) . ?
C00E H00E 1.0000 . ?
C00E C00L 1.512(10) . ?
C00E C00O 1.514(10) . ?
C00G C00L 1.404(10) . ?
C00G C00N 1.378(11) . ?
C00H C00I 1.377(10) . ?
C00H C00M 1.392(10) . ?
C00I H00I 0.9500 . ?
C00I C00Y 1.389(11) . ?
C00J C00O 1.319(10) . ?
C00J C00W 1.513(10) . ?
C00K H00C 0.9900 . ?
C00K H00D 0.9900 . ?
C00K C00Q 1.493(10) . ?
C00L C00P 1.360(11) . ?
C00M H00M 0.9500 . ?
C00M C00X 1.396(11) . ?
C00N C00R 1.385(11) . ?
C00O C00T 1.490(10) . ?
C00P H00P 0.9500 . ?
C00P C00S 1.384(11) . ?
C00Q H00F 0.9900 . ?
C00Q H00G 0.9900 . ?
C00R H00R 0.9500 . ?
C00R C00S 1.378(11) . ?
C00S H00S 0.9500 . ?
C00U H00U 1.0000 . ?
C00U C010 1.505(11) . ?
C00U C011 1.511(14) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.395(11) . ?
C00V C00Y 1.363(11) . ?
C00Y N0 1.57(2) . ?
C00Z H00H 0.9800 . ?
C00Z H00J 0.9800 . ?
C00Z H00K 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
N0 O00G 1.08(2) . ?
N0 O00D 1.18(2) . ?

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
C00D O002 C00E 114.6(5) . . ?
C00J O003 C00G 117.8(5) . . ?
C00X O004 C00Q 117.4(6) . . ?
C00T O006 C00U 117.6(5) . . ?
C00N O008 C00Z 116.4(7) . . ?
O00C N009 O00F 134.0(13) . . ?
O00C N009 C00Y 112.6(12) . . ?
O00F N009 C00Y 113.0(11) . . ?
O002 C00D H00A 109.9 . . ?
O002 C00D H00B 109.9 . . ?
O002 C00D C00K 108.9(6) . . ?
H00A C00D H00B 108.3 . . ?
C00K C00D H00A 109.9 . . ?
C00K C00D H00B 109.9 . . ?
O002 C00E H00E 107.5 . . ?
O002 C00E C00L 110.9(6) . . ?
O002 C00E C00O 110.8(6) . . ?
C00L C00E H00E 107.5 . . ?
C00L C00E C00O 112.5(6) . . ?
C00O C00E H00E 107.5 . . ?
O003 C00G C00L 123.1(7) . . ?
C00N C00G O003 116.3(6) . . ?
C00N C00G C00L 120.6(7) . . ?
C00I C00H Br01 119.2(6) . . ?
C00I C00H C00M 122.5(7) . . ?
C00M C00H Br01 118.3(5) . . ?
C00H C00I H00I 121.5 . . ?
C00H C00I C00Y 116.9(7) . . ?
C00Y C00I H00I 121.5 . . ?
O003 C00J C00W 107.0(6) . . ?
C00O C00J O003 125.8(7) . . ?
C00O C00J C00W 127.2(7) . . ?
C00D C00K H00C 108.7 . . ?
C00D C00K H00D 108.7 . . ?
C00D C00K C00Q 114.2(7) . . ?
H00C C00K H00D 107.6 . . ?
C00Q C00K H00C 108.7 . . ?
C00Q C00K H00D 108.7 . . ?
C00G C00L C00E 119.3(7) . . ?
C00P C00L C00E 121.4(6) . . ?
C00P C00L C00G 119.1(7) . . ?
C00H C00M H00M 120.7 . . ?
C00H C00M C00X 118.6(7) . . ?
C00X C00M H00M 120.7 . . ?
O008 C00N C00G 115.3(7) . . ?
O008 C00N C00R 124.9(7) . . ?
C00G C00N C00R 119.7(7) . . ?
C00J C00O C00E 121.0(7) . . ?
C00J C00O C00T 125.9(7) . . ?
C00T C00O C00E 113.0(6) . . ?
C00L C00P H00P 119.9 . . ?
C00L C00P C00S 120.2(7) . . ?
C00S C00P H00P 119.9 . . ?
O004 C00Q C00K 107.0(6) . . ?
O004 C00Q H00F 110.3 . . ?
O004 C00Q H00G 110.3 . . ?
C00K C00Q H00F 110.3 . . ?
C00K C00Q H00G 110.3 . . ?
H00F C00Q H00G 108.6 . . ?
C00N C00R H00R 120.4 . . ?
C00S C00R C00N 119.1(8) . . ?
C00S C00R H00R 120.4 . . ?
C00P C00S C00R 121.2(7) . . ?
C00P C00S H00S 119.4 . . ?
C00R C00S H00S 119.4 . . ?
O006 C00T C00O 113.1(6) . . ?
O007 C00T O006 124.8(7) . . ?
O007 C00T C00O 122.0(6) . . ?
O006 C00U H00U 109.5 . . ?
O006 C00U C010 105.9(6) . . ?
O006 C00U C011 110.2(7) . . ?
C010 C00U H00U 109.5 . . ?
C010 C00U C011 112.3(7) . . ?
C011 C00U H00U 109.5 . . ?
C00X C00V H00V 120.4 . . ?
C00Y C00V H00V 120.4 . . ?
C00Y C00V C00X 119.2(8) . . ?
F005 C00W F00A 105.4(6) . . ?
F005 C00W C00J 112.4(6) . . ?
F00A C00W C00J 111.4(7) . . ?
F00B C00W F005 107.1(7) . . ?
F00B C00W F00A 107.3(7) . . ?
F00B C00W C00J 112.9(6) . . ?
O004 C00X C00M 124.4(7) . . ?
O004 C00X C00V 115.8(7) . . ?
C00V C00X C00M 119.8(8) . . ?
C00I C00Y N009 120.9(10) . . ?
C00I C00Y N0 111.0(14) . . ?
C00V C00Y N009 116.1(11) . . ?
C00V C00Y C00I 122.9(7) . . ?
C00V C00Y N0 125.9(14) . . ?
O008 C00Z H00H 109.5 . . ?
O008 C00Z H00J 109.5 . . ?
O008 C00Z H00K 109.5 . . ?
H00H C00Z H00J 109.5 . . ?
H00H C00Z H00K 109.5 . . ?
H00J C00Z H00K 109.5 . . ?
C00U C010 H01A 109.5 . . ?
C00U C010 H01B 109.5 . . ?
C00U C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00U C011 H01D 109.5 . . ?
C00U C011 H01E 109.5 . . ?
C00U C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
O00G N0 C00Y 113(2) . . ?
O00G N0 O00D 130(2) . . ?
O00D N0 C00Y 117(2) . . ?

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 C00H C00I C00Y 179.8(6) . . . . ?
Br01 C00H C00M C00X -178.1(6) . . . . ?
O002 C00D C00K C00Q -65.3(8) . . . . ?
O002 C00E C00L C00G 116.6(7) . . . . ?
O002 C00E C00L C00P -58.5(10) . . . . ?
O002 C00E C00O C00J -120.9(8) . . . . ?
O002 C00E C00O C00T 56.8(8) . . . . ?
O003 C00G C00L C00E 7.7(12) . . . . ?
O003 C00G C00L C00P -177.1(7) . . . . ?
O003 C00G C00N O008 -1.7(10) . . . . ?
O003 C00G C00N C00R 177.2(7) . . . . ?
O003 C00J C00O C00E 1.5(12) . . . . ?
O003 C00J C00O C00T -175.9(7) . . . . ?
O003 C00J C00W F005 -153.1(6) . . . . ?
O003 C00J C00W F00A 88.9(7) . . . . ?
O003 C00J C00W F00B -31.9(9) . . . . ?
O008 C00N C00R C00S 178.5(9) . . . . ?
O00C N009 C00Y C00I 12(2) . . . . ?
O00C N009 C00Y C00V -170.4(14) . . . . ?
C00D O002 C00E C00L -68.7(7) . . . . ?
C00D O002 C00E C00O 57.0(8) . . . . ?
C00D C00K C00Q O004 -66.9(8) . . . . ?
C00E O002 C00D C00K 152.1(6) . . . . ?
C00E C00L C00P C00S 175.3(7) . . . . ?
C00E C00O C00T O006 -131.7(7) . . . . ?
C00E C00O C00T O007 44.0(10) . . . . ?
O00F N009 C00Y C00I -174.0(13) . . . . ?
O00F N009 C00Y C00V 4(2) . . . . ?
C00G O003 C00J C00O -2.7(10) . . . . ?
C00G O003 C00J C00W 174.9(6) . . . . ?
C00G C00L C00P C00S 0.2(12) . . . . ?
C00G C00N C00R C00S -0.2(13) . . . . ?
C00H C00I C00Y N009 175.4(14) . . . . ?
C00H C00I C00Y C00V -2.5(13) . . . . ?
C00H C00I C00Y N0 -178(3) . . . . ?
C00H C00M C00X O004 178.7(7) . . . . ?
C00H C00M C00X C00V -1.3(12) . . . . ?
C00I C00H C00M C00X -0.8(12) . . . . ?
C00I C00Y N0 O00G -172(3) . . . . ?
C00I C00Y N0 O00D 2(5) . . . . ?
C00J O003 C00G C00L -2.2(10) . . . . ?
C00J O003 C00G C00N 179.1(7) . . . . ?
C00J C00O C00T O006 45.9(10) . . . . ?
C00J C00O C00T O007 -138.4(8) . . . . ?
C00L C00E C00O C00J 3.8(10) . . . . ?
C00L C00E C00O C00T -178.5(6) . . . . ?
C00L C00G C00N O008 179.6(7) . . . . ?
C00L C00G C00N C00R -1.6(13) . . . . ?
C00L C00P C00S C00R -2.1(13) . . . . ?
C00M C00H C00I C00Y 2.6(12) . . . . ?
C00N C00G C00L C00E -173.6(7) . . . . ?
C00N C00G C00L C00P 1.6(12) . . . . ?
C00N C00R C00S C00P 2.1(14) . . . . ?
C00O C00E C00L C00G -8.0(10) . . . . ?
C00O C00E C00L C00P 176.9(7) . . . . ?
C00O C00J C00W F005 24.5(11) . . . . ?
C00O C00J C00W F00A -93.6(9) . . . . ?
C00O C00J C00W F00B 145.7(8) . . . . ?
C00Q O004 C00X C00M 0.0(11) . . . . ?
C00Q O004 C00X C00V 180.0(7) . . . . ?
C00T O006 C00U C010 -159.7(7) . . . . ?
C00T O006 C00U C011 78.7(8) . . . . ?
C00U O006 C00T O007 3.6(11) . . . . ?
C00U O006 C00T C00O 179.3(7) . . . . ?
C00V C00Y N0 O00G 13(6) . . . . ?
C00V C00Y N0 O00D -174(2) . . . . ?
C00W C00J C00O C00E -175.6(7) . . . . ?
C00W C00J C00O C00T 7.0(13) . . . . ?
C00X O004 C00Q C00K -174.1(7) . . . . ?
C00X C00V C00Y N009 -177.5(14) . . . . ?
C00X C00V C00Y C00I 0.5(13) . . . . ?
C00X C00V C00Y N0 176(3) . . . . ?
C00Y C00V C00X O004 -178.6(7) . . . . ?
C00Y C00V C00X C00M 1.4(12) . . . . ?
C00Z O008 C00N C00G -173.7(7) . . . . ?
C00Z O008 C00N C00R 7.5(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
