# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_11
_audit_block_doi                 10.5517/ccdc.csd.cc2hgy1z
_database_code_depnum_ccdc_archive 'CCDC 2308261'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2025-r9r1x 2025
loop_
_audit_author_name
_audit_author_address
'shiwu lishiwuabcd'
;Shihezi University
China
;
_audit_update_record             
;
2024-11-09 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2024-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H26 Br F3 N2 O5), C3 H8 O'
_chemical_formula_sum            'C63 H60 Br2 F6 N4 O11'
_chemical_formula_weight         1322.97
_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'
F F 0.0727 0.0534 '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           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.0337(8)
_cell_length_b                   25.9277(18)
_cell_length_c                   18.6937(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6317.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.95
_cell_measurement_theta_min      3.41
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_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    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38449
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.069
_diffrn_reflns_theta_min         3.409
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5723
_reflns_number_total             6200
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 2368 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.056
_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)+(0.0793P)²+3.9372P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1283
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of O6, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H6A of O6
2. Others
 Fixed Sof: C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) H32A(0.5)
 H32B(0.5) H32C(0.5) C33(0.5) H33(0.5) O6(0.5) H6A(0.5)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C33(H33)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C29(H29), C30(H30)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
3.e Idealised tetrahedral OH refined as rotating group:
 O6(H6A)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.15178(5) 0.38244(2) 0.24083(4) 0.0721(2) Uani 1 1 d . . . . .
C1 C 0.2166(5) 0.8098(2) 0.1115(3) 0.0593(13) Uani 1 1 d . . . . .
H1A H 0.202545 0.793251 0.065401 0.089 Uiso 1 1 calc R U . . .
H1B H 0.290944 0.811769 0.118977 0.089 Uiso 1 1 calc R U . . .
H1C H 0.187577 0.844656 0.111623 0.089 Uiso 1 1 calc R U . . .
C2 C 0.2046(3) 0.73126(18) 0.1726(2) 0.0410(9) Uani 1 1 d . . . . .
C3 C 0.1544(3) 0.70238(15) 0.2337(2) 0.0344(8) Uani 1 1 d . . . . .
H3 H 0.084559 0.717523 0.240786 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2107(3) 0.70282(16) 0.3092(2) 0.0333(8) Uani 1 1 d . . . . .
C5 C 0.2171(3) 0.64377(15) 0.3294(2) 0.0312(7) Uani 1 1 d . . . . .
C6 C 0.1332(3) 0.61939(16) 0.2788(2) 0.0337(7) Uani 1 1 d . . . . .
H6 H 0.064541 0.626933 0.300260 0.040 Uiso 1 1 calc R U . . .
C7 C 0.5109(4) 0.7241(3) 0.4454(3) 0.0660(15) Uani 1 1 d . . . . .
H7A H 0.581831 0.735938 0.451082 0.099 Uiso 1 1 calc R U . . .
H7B H 0.506731 0.687297 0.457065 0.099 Uiso 1 1 calc R U . . .
H7C H 0.466105 0.743625 0.477629 0.099 Uiso 1 1 calc R U . . .
C8 C 0.4773(3) 0.7323(2) 0.3697(3) 0.0518(12) Uani 1 1 d . . . . .
H8A H 0.481827 0.769343 0.357006 0.062 Uiso 1 1 calc R U . . .
H8B H 0.521540 0.712520 0.336535 0.062 Uiso 1 1 calc R U . . .
C9 C 0.3175(3) 0.72893(16) 0.3077(2) 0.0351(8) Uani 1 1 d . . . . .
C10 C 0.1457(3) 0.73507(17) 0.3604(2) 0.0394(8) Uani 1 1 d . . . . .
C11 C 0.3238(3) 0.62343(15) 0.3069(2) 0.0320(8) Uani 1 1 d . . . . .
C12 C 0.2094(3) 0.62466(16) 0.4057(2) 0.0335(8) Uani 1 1 d . . . . .
C13 C 0.2974(3) 0.59580(16) 0.4214(2) 0.0339(8) Uani 1 1 d . . . . .
C14 C 0.3105(3) 0.57018(18) 0.4854(2) 0.0394(9) Uani 1 1 d . . . . .
H14 H 0.371697 0.551653 0.495493 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2309(4) 0.57256(19) 0.5343(2) 0.0443(10) Uani 1 1 d . . . . .
H15 H 0.237046 0.554982 0.578723 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1423(4) 0.60027(19) 0.5195(2) 0.0446(9) Uani 1 1 d . . . . .
H16 H 0.088693 0.601408 0.553894 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1307(3) 0.62621(18) 0.4554(2) 0.0393(9) Uani 1 1 d . . . . .
H17 H 0.069610 0.644866 0.445590 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4699(3) 0.57665(17) 0.3635(3) 0.0395(9) Uani 1 1 d . . . . .
H18A H 0.504642 0.590245 0.406648 0.047 Uiso 1 1 calc R U . . .
H18B H 0.506842 0.590034 0.321139 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4771(3) 0.51842(18) 0.3639(2) 0.0401(9) Uani 1 1 d . . . . .
C20 C 0.5535(4) 0.4947(2) 0.4034(4) 0.0591(13) Uani 1 1 d . . . . .
H20 H 0.599135 0.514950 0.431343 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5638(5) 0.4415(2) 0.4024(4) 0.0722(18) Uani 1 1 d . . . . .
H21 H 0.616108 0.425635 0.430141 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4993(5) 0.4112(2) 0.3618(4) 0.0677(16) Uani 1 1 d . . . . .
H22 H 0.507886 0.374830 0.360346 0.081 Uiso 1 1 calc R U . . .
C23 C 0.4228(5) 0.4344(2) 0.3236(3) 0.0599(13) Uani 1 1 d . . . . .
H23 H 0.377129 0.414019 0.295934 0.072 Uiso 1 1 calc R U . . .
C24 C 0.4113(4) 0.4878(2) 0.3250(3) 0.0493(11) Uani 1 1 d . . . . .
H24 H 0.357082 0.503391 0.298739 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1406(3) 0.56189(16) 0.2689(2) 0.0371(8) Uani 1 1 d . . . . .
C26 C 0.0930(4) 0.52916(18) 0.3179(2) 0.0428(9) Uani 1 1 d . . . . .
H26 H 0.057531 0.543558 0.357504 0.051 Uiso 1 1 calc R U . . .
C27 C 0.0964(4) 0.47592(19) 0.3099(3) 0.0493(11) Uani 1 1 d . . . . .
H27 H 0.063660 0.454123 0.343767 0.059 Uiso 1 1 calc R U . . .
C28 C 0.1478(4) 0.45511(17) 0.2525(3) 0.0494(10) Uani 1 1 d . . . . .
C29 C 0.1960(4) 0.4862(2) 0.2020(3) 0.0511(11) Uani 1 1 d . . . . .
H29 H 0.230684 0.471371 0.162368 0.061 Uiso 1 1 calc R U . . .
C30 C 0.1926(4) 0.53967(19) 0.2106(3) 0.0455(10) Uani 1 1 d . . . . .
H30 H 0.225805 0.561285 0.176703 0.055 Uiso 1 1 calc R U . . .
F1 F 0.1375(2) 0.78356(10) 0.33635(16) 0.0520(6) Uani 1 1 d . . . . .
F2 F 0.04985(18) 0.71658(11) 0.36624(15) 0.0443(6) Uani 1 1 d . . . . .
F3 F 0.18394(19) 0.73776(11) 0.42685(14) 0.0456(6) Uani 1 1 d . . . . .
N1 N 0.1407(3) 0.64865(14) 0.21220(19) 0.0383(7) Uani 1 1 d . . . . .
N2 N 0.3645(2) 0.59596(13) 0.36210(18) 0.0342(7) Uani 1 1 d . . . . .
O1 O 0.2607(3) 0.71161(14) 0.12977(18) 0.0502(8) Uani 1 1 d . . . . .
O2 O 0.1703(3) 0.77968(13) 0.16865(18) 0.0470(7) Uani 1 1 d . . . . .
O3 O 0.3461(2) 0.75838(12) 0.26267(18) 0.0462(7) Uani 1 1 d . . . . .
O4 O 0.3710(2) 0.71447(12) 0.36485(16) 0.0406(6) Uani 1 1 d . . . . .
O5 O 0.3640(2) 0.63110(11) 0.24895(15) 0.0386(6) Uani 1 1 d . . . . .
C31 C 0.1436(9) 0.5656(4) 0.0075(5) 0.053(2) Uani 0.5 1 d . . P A -1
H31A H 0.200592 0.547435 -0.015591 0.080 Uiso 0.5 1 calc R U P A -1
H31B H 0.086183 0.568521 -0.026098 0.080 Uiso 0.5 1 calc R U P A -1
H31C H 0.121473 0.546244 0.049854 0.080 Uiso 0.5 1 calc R U P A -1
C32 C 0.1762(11) 0.6555(4) -0.0319(6) 0.064(3) Uani 0.5 1 d . . P A -1
H32A H 0.199201 0.638062 -0.075594 0.096 Uiso 0.5 1 calc R U P A -1
H32B H 0.222177 0.684411 -0.021376 0.096 Uiso 0.5 1 calc R U P A -1
H32C H 0.106242 0.668432 -0.038801 0.096 Uiso 0.5 1 calc R U P A -1
C33 C 0.1777(6) 0.6180(3) 0.0294(4) 0.0341(15) Uani 0.5 1 d . . P A -1
H33 H 0.129204 0.630907 0.066814 0.041 Uiso 0.5 1 calc R U P A -1
O6 O 0.2776(4) 0.6130(2) 0.0616(3) 0.0370(12) Uani 0.5 1 d . . P A -1
H6A H 0.292230 0.640264 0.083595 0.055 Uiso 0.5 1 calc R U P A -1
H1 H 0.194(4) 0.640(2) 0.183(3) 0.044 Uiso 1 1 d . 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 C28 1.897(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 O2 1.454(6) . ?
C2 C3 1.515(6) . ?
C2 O1 1.197(6) . ?
C2 O2 1.334(6) . ?
C3 H3 1.0000 . ?
C3 C4 1.590(5) . ?
C3 N1 1.461(5) . ?
C4 C5 1.579(5) . ?
C4 C9 1.548(5) . ?
C4 C10 1.528(5) . ?
C5 C6 1.578(5) . ?
C5 C11 1.545(5) . ?
C5 C12 1.514(5) . ?
C6 H6 1.0000 . ?
C6 C25 1.505(6) . ?
C6 N1 1.461(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.497(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O4 1.464(5) . ?
C9 O3 1.197(5) . ?
C9 O4 1.330(5) . ?
C10 F1 1.340(5) . ?
C10 F2 1.343(5) . ?
C10 F3 1.340(5) . ?
C11 N2 1.362(5) . ?
C11 O5 1.219(5) . ?
C12 C13 1.400(6) . ?
C12 C17 1.384(6) . ?
C13 C14 1.379(6) . ?
C13 N2 1.412(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.513(6) . ?
C18 N2 1.462(5) . ?
C19 C20 1.384(6) . ?
C19 C24 1.376(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(6) . ?
C25 C30 1.407(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(8) . ?
C28 C29 1.391(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(7) . ?
C30 H30 0.9500 . ?
N1 H1 0.91(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C33 1.487(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.503(12) . ?
C33 H33 1.0000 . ?
C33 O6 1.441(9) . ?
O6 H6A 0.8400 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
O1 C2 C3 123.9(4) . . ?
O1 C2 O2 124.6(4) . . ?
O2 C2 C3 111.2(4) . . ?
C2 C3 H3 107.4 . . ?
C2 C3 C4 117.8(3) . . ?
C4 C3 H3 107.4 . . ?
N1 C3 C2 108.5(3) . . ?
N1 C3 H3 107.4 . . ?
N1 C3 C4 107.9(3) . . ?
C5 C4 C3 103.3(3) . . ?
C9 C4 C3 113.8(3) . . ?
C9 C4 C5 112.4(3) . . ?
C10 C4 C3 107.7(3) . . ?
C10 C4 C5 114.2(3) . . ?
C10 C4 C9 105.6(3) . . ?
C6 C5 C4 102.0(3) . . ?
C11 C5 C4 108.3(3) . . ?
C11 C5 C6 108.9(3) . . ?
C12 C5 C4 122.6(3) . . ?
C12 C5 C6 112.8(3) . . ?
C12 C5 C11 101.8(3) . . ?
C5 C6 H6 107.5 . . ?
C25 C6 C5 115.2(3) . . ?
C25 C6 H6 107.5 . . ?
N1 C6 C5 104.8(3) . . ?
N1 C6 H6 107.5 . . ?
N1 C6 C25 114.0(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O4 C8 C7 106.8(4) . . ?
O4 C8 H8A 110.4 . . ?
O4 C8 H8B 110.4 . . ?
O3 C9 C4 124.8(4) . . ?
O3 C9 O4 125.6(4) . . ?
O4 C9 C4 109.6(3) . . ?
F1 C10 C4 110.3(3) . . ?
F1 C10 F2 106.7(3) . . ?
F2 C10 C4 111.8(3) . . ?
F3 C10 C4 113.8(3) . . ?
F3 C10 F1 107.0(3) . . ?
F3 C10 F2 106.8(3) . . ?
N2 C11 C5 108.8(3) . . ?
O5 C11 C5 124.9(4) . . ?
O5 C11 N2 126.2(3) . . ?
C13 C12 C5 108.6(3) . . ?
C17 C12 C5 132.2(4) . . ?
C17 C12 C13 118.8(4) . . ?
C12 C13 N2 109.9(3) . . ?
C14 C13 C12 122.7(4) . . ?
C14 C13 N2 127.3(4) . . ?
C13 C14 H14 121.3 . . ?
C13 C14 C15 117.3(4) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 120.4 . . ?
C16 C17 C12 119.1(4) . . ?
C16 C17 H17 120.4 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
N2 C18 C19 113.6(3) . . ?
C20 C19 C18 119.4(4) . . ?
C24 C19 C18 122.2(4) . . ?
C24 C19 C20 118.3(5) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(6) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(5) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(6) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.0(5) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C6 119.6(4) . . ?
C26 C25 C30 118.3(4) . . ?
C30 C25 C6 122.1(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.4(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(4) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 Br1 119.5(4) . . ?
C27 C28 C29 121.4(4) . . ?
C29 C28 Br1 119.1(4) . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(5) . . ?
C30 C29 H29 120.5 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.7(5) . . ?
C29 C30 H30 119.6 . . ?
C3 N1 H1 108(4) . . ?
C6 N1 C3 105.6(3) . . ?
C6 N1 H1 116(4) . . ?
C11 N2 C13 110.8(3) . . ?
C11 N2 C18 124.0(3) . . ?
C13 N2 C18 124.5(3) . . ?
C2 O2 C1 114.0(4) . . ?
C9 O4 C8 117.2(4) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C31 H31A 109.5 . . ?
C33 C31 H31B 109.5 . . ?
C33 C31 H31C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
C31 C33 C32 112.2(8) . . ?
C31 C33 H33 108.0 . . ?
C32 C33 H33 108.0 . . ?
O6 C33 C31 107.6(7) . . ?
O6 C33 C32 112.9(8) . . ?
O6 C33 H33 108.0 . . ?
C33 O6 H6A 109.5 . . ?

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 C28 C29 C30 179.8(4) . . . . ?
C2 C3 C4 C5 -128.0(4) . . . . ?
C2 C3 C4 C9 -5.9(5) . . . . ?
C2 C3 C4 C10 110.9(4) . . . . ?
C2 C3 N1 C6 157.3(3) . . . . ?
C3 C2 O2 C1 179.3(4) . . . . ?
C3 C4 C5 C6 -18.6(3) . . . . ?
C3 C4 C5 C11 96.2(3) . . . . ?
C3 C4 C5 C12 -146.0(3) . . . . ?
C3 C4 C9 O3 19.9(6) . . . . ?
C3 C4 C9 O4 -161.5(3) . . . . ?
C3 C4 C10 F1 -60.9(4) . . . . ?
C3 C4 C10 F2 57.6(4) . . . . ?
C3 C4 C10 F3 178.8(3) . . . . ?
C4 C3 N1 C6 28.7(4) . . . . ?
C4 C5 C6 C25 162.8(3) . . . . ?
C4 C5 C6 N1 36.8(4) . . . . ?
C4 C5 C11 N2 132.6(3) . . . . ?
C4 C5 C11 O5 -47.4(5) . . . . ?
C4 C5 C12 C13 -123.4(4) . . . . ?
C4 C5 C12 C17 64.4(6) . . . . ?
C4 C9 O4 C8 175.4(4) . . . . ?
C5 C4 C9 O3 136.8(4) . . . . ?
C5 C4 C9 O4 -44.6(4) . . . . ?
C5 C4 C10 F1 -175.0(3) . . . . ?
C5 C4 C10 F2 -56.4(5) . . . . ?
C5 C4 C10 F3 64.7(4) . . . . ?
C5 C6 C25 C26 86.3(5) . . . . ?
C5 C6 C25 C30 -95.1(4) . . . . ?
C5 C6 N1 C3 -41.2(4) . . . . ?
C5 C11 N2 C13 -0.9(4) . . . . ?
C5 C11 N2 C18 -171.7(4) . . . . ?
C5 C12 C13 C14 -175.6(4) . . . . ?
C5 C12 C13 N2 2.2(4) . . . . ?
C5 C12 C17 C16 172.9(4) . . . . ?
C6 C5 C11 N2 -117.3(3) . . . . ?
C6 C5 C11 O5 62.8(5) . . . . ?
C6 C5 C12 C13 114.0(4) . . . . ?
C6 C5 C12 C17 -58.1(6) . . . . ?
C6 C25 C26 C27 178.7(4) . . . . ?
C6 C25 C30 C29 -178.4(4) . . . . ?
C7 C8 O4 C9 164.6(4) . . . . ?
C9 C4 C5 C6 -141.6(3) . . . . ?
C9 C4 C5 C11 -26.8(4) . . . . ?
C9 C4 C5 C12 91.0(4) . . . . ?
C9 C4 C10 F1 61.0(4) . . . . ?
C9 C4 C10 F2 179.6(3) . . . . ?
C9 C4 C10 F3 -59.3(4) . . . . ?
C10 C4 C5 C6 98.1(4) . . . . ?
C10 C4 C5 C11 -147.1(3) . . . . ?
C10 C4 C5 C12 -29.3(5) . . . . ?
C10 C4 C9 O3 -98.1(5) . . . . ?
C10 C4 C9 O4 80.5(4) . . . . ?
C11 C5 C6 C25 48.5(4) . . . . ?
C11 C5 C6 N1 -77.5(4) . . . . ?
C11 C5 C12 C13 -2.5(4) . . . . ?
C11 C5 C12 C17 -174.7(4) . . . . ?
C12 C5 C6 C25 -63.7(4) . . . . ?
C12 C5 C6 N1 170.3(3) . . . . ?
C12 C5 C11 N2 2.1(4) . . . . ?
C12 C5 C11 O5 -177.8(4) . . . . ?
C12 C13 C14 C15 1.9(7) . . . . ?
C12 C13 N2 C11 -0.8(5) . . . . ?
C12 C13 N2 C18 170.0(4) . . . . ?
C13 C12 C17 C16 1.4(6) . . . . ?
C13 C14 C15 C16 -0.8(7) . . . . ?
C14 C13 N2 C11 176.9(4) . . . . ?
C14 C13 N2 C18 -12.4(7) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C15 C16 C17 C12 -0.4(7) . . . . ?
C17 C12 C13 C14 -2.2(6) . . . . ?
C17 C12 C13 N2 175.5(4) . . . . ?
C18 C19 C20 C21 -177.7(5) . . . . ?
C18 C19 C24 C23 176.9(5) . . . . ?
C19 C18 N2 C11 -115.4(4) . . . . ?
C19 C18 N2 C13 75.0(5) . . . . ?
C19 C20 C21 C22 0.6(10) . . . . ?
C20 C19 C24 C23 -1.9(7) . . . . ?
C20 C21 C22 C23 -1.7(10) . . . . ?
C21 C22 C23 C24 0.9(9) . . . . ?
C22 C23 C24 C19 0.9(8) . . . . ?
C24 C19 C20 C21 1.2(8) . . . . ?
C25 C6 N1 C3 -168.0(3) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C26 C25 C30 C29 0.2(6) . . . . ?
C26 C27 C28 Br1 -179.5(3) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C27 C28 C29 C30 0.6(7) . . . . ?
C28 C29 C30 C25 -0.5(7) . . . . ?
C30 C25 C26 C27 0.1(6) . . . . ?
N1 C3 C4 C5 -4.9(4) . . . . ?
N1 C3 C4 C9 117.2(4) . . . . ?
N1 C3 C4 C10 -126.0(4) . . . . ?
N1 C6 C25 C26 -152.5(4) . . . . ?
N1 C6 C25 C30 26.1(5) . . . . ?
N2 C13 C14 C15 -175.5(4) . . . . ?
N2 C18 C19 C20 -143.4(5) . . . . ?
N2 C18 C19 C24 37.8(6) . . . . ?
O1 C2 C3 C4 94.3(5) . . . . ?
O1 C2 C3 N1 -28.5(6) . . . . ?
O1 C2 O2 C1 -7.0(7) . . . . ?
O2 C2 C3 C4 -92.0(4) . . . . ?
O2 C2 C3 N1 145.2(4) . . . . ?
O3 C9 O4 C8 -5.9(6) . . . . ?
O5 C11 N2 C13 179.0(4) . . . . ?
O5 C11 N2 C18 8.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
