# 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 2527277'
loop_
_audit_author_name
_audit_author_address
' Zhenghua Zhou'
;Dalian University of Technology
China
;
_audit_update_record             
;
2026-01-30 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2025-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H36 Br N3 O5'
_chemical_formula_sum            'C39 H36 Br N3 O5'
_chemical_formula_weight         706.62
_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'
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      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                   9.3276(12)
_cell_length_b                   12.7751(17)
_cell_length_c                   29.524(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3518.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9091
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_T_max  0.7219
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1857 before and 0.1168 after correction.
The Ratio of minimum to maximum transmission is 0.8647.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            77053
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.734
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5602
_reflns_number_total             6718
_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         0.247
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 2055 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0158P)²+1.1374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0753
_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.a Secondary CH2 refined with riding coordinates:
 C00Q(H00B,H00D), C013(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00G(H00G), C00J(H00J), C00K(H00K), C00P(H00P),
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C014(H014), C015(H015), C017(H017),
 C01B(H01L)
2.c Idealised Me refined as rotating group:
 C018(H01C,H01D,H01E), C019(H01F,H01G,H01H), C01A(H01I,H01J,H01K), C01C(H01M,
 H01N,H01O)
;
_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
Br01 Br 0.42071(6) 0.34446(3) 0.49071(2) 0.05357(17) Uani 1 1 d . . . . .
O002 O 0.0253(2) 0.53100(18) 0.67604(8) 0.0210(6) Uani 1 1 d . . . . .
O003 O 0.3881(3) 0.51453(19) 0.64021(8) 0.0221(6) Uani 1 1 d . . . . .
O004 O 0.0282(3) 0.9336(2) 0.66567(9) 0.0293(7) Uani 1 1 d . . . . .
O005 O -0.1912(3) 0.5974(2) 0.69420(9) 0.0275(6) Uani 1 1 d . . . . .
O006 O -0.2156(3) 0.9428(2) 0.67101(9) 0.0255(6) Uani 1 1 d . . . . .
N007 N 0.5652(3) 0.6182(2) 0.60766(9) 0.0178(6) Uani 1 1 d . . . . .
N008 N -0.1130(3) 0.7885(3) 0.66666(11) 0.0234(8) Uani 1 1 d . . . . .
N009 N 0.5834(3) 0.7239(2) 0.59634(9) 0.0186(6) Uani 1 1 d . . . . .
C00A C 0.5314(4) 1.0381(3) 0.55474(13) 0.0265(9) Uani 1 1 d . . . . .
H00A H 0.602051 1.072306 0.536929 0.032 Uiso 1 1 calc R U . . .
C00B C 0.4321(4) 0.5973(3) 0.62563(11) 0.0171(7) Uani 1 1 d . . . . .
C00C C 0.4955(4) 0.7257(3) 0.71359(12) 0.0213(9) Uani 1 1 d . . . . .
H00C H 0.531178 0.668558 0.696348 0.026 Uiso 1 1 calc R U . . .
C00D C 0.6719(4) 0.5460(3) 0.59344(11) 0.0189(8) Uani 1 1 d . . . . .
C00E C 0.3626(4) 0.7692(3) 0.70295(11) 0.0175(8) Uani 1 1 d . . . . .
C00F C 0.1337(4) 0.7267(3) 0.66755(12) 0.0184(8) Uani 1 1 d . . . . .
C00G C 0.3245(4) 0.5290(3) 0.53398(12) 0.0246(9) Uani 1 1 d . . . . .
H00G H 0.287343 0.481999 0.555990 0.030 Uiso 1 1 calc R U . . .
C00H C -0.0674(4) 0.6083(3) 0.68224(11) 0.0198(8) Uani 1 1 d . . . . .
C00I C -0.0896(4) 0.8936(3) 0.66760(12) 0.0224(8) Uani 1 1 d . . . . .
C00J C 0.6480(4) 0.4386(3) 0.59513(13) 0.0274(9) Uani 1 1 d . . . . .
H00J H 0.561657 0.411694 0.607622 0.033 Uiso 1 1 calc R U . . .
C00K C 0.7986(4) 0.5847(3) 0.57589(12) 0.0253(9) Uani 1 1 d . . . . .
H00K H 0.815392 0.658005 0.575161 0.030 Uiso 1 1 calc R U . . .
C00L C 0.3481(3) 0.6992(3) 0.62077(12) 0.0172(8) Uani 1 1 d . . . . .
C00M C 0.3963(4) 0.4914(3) 0.49668(12) 0.0275(9) Uani 1 1 d . . . . .
C00N C 0.2734(4) 0.7298(3) 0.66461(12) 0.0185(8) Uani 1 1 d . . . . .
C00O C -0.0054(4) 0.7123(3) 0.67111(12) 0.0186(8) Uani 1 1 d . . . . .
C00P C 0.3581(3) 0.7025(3) 0.50583(12) 0.0230(8) Uani 1 1 d . . . . .
H00P H 0.345048 0.775994 0.508623 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.2388(4) 0.6794(3) 0.58184(12) 0.0203(8) Uani 1 1 d . . . . .
H00B H 0.165051 0.629474 0.592562 0.024 Uiso 1 1 calc R U . . .
H00D H 0.189929 0.746066 0.574511 0.024 Uiso 1 1 calc R U . . .
C00R C 0.4641(3) 0.7720(3) 0.60424(11) 0.0170(8) Uani 1 1 d . . . . .
C00S C 0.4473(4) 0.8834(3) 0.59303(11) 0.0185(8) Uani 1 1 d . . . . .
C00T C 0.5493(4) 0.9345(3) 0.56659(11) 0.0225(8) Uani 1 1 d . . . . .
H00T H 0.631910 0.897651 0.556638 0.027 Uiso 1 1 calc R U . . .
C00U C 0.4107(4) 1.0924(3) 0.56871(13) 0.0300(9) Uani 1 1 d . . . . .
H00U H 0.397716 1.163459 0.560206 0.036 Uiso 1 1 calc R U . . .
C00V C 0.3067(4) 0.6364(3) 0.53920(12) 0.0195(8) Uani 1 1 d . . . . .
C00W C 0.5762(4) 0.7654(3) 0.74927(11) 0.0245(8) Uani 1 1 d . . . . .
H00W H 0.666829 0.735495 0.756171 0.029 Uiso 1 1 calc R U . . .
C00X C 0.7513(4) 0.3714(3) 0.57845(13) 0.0316(10) Uani 1 1 d . . . . .
H00X H 0.735223 0.298036 0.579218 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.3264(4) 0.9387(3) 0.60708(13) 0.0231(9) Uani 1 1 d . . . . .
H00Y H 0.255543 0.904949 0.624981 0.028 Uiso 1 1 calc R U . . .
C00Z C 0.9011(4) 0.5160(3) 0.55937(13) 0.0308(9) Uani 1 1 d . . . . .
H00Z H 0.988044 0.542484 0.547104 0.037 Uiso 1 1 calc R U . . .
C010 C 0.3092(4) 1.0424(3) 0.59510(13) 0.0287(9) Uani 1 1 d . . . . .
H010 H 0.226918 1.079753 0.605070 0.034 Uiso 1 1 calc R U . . .
C011 C 0.3138(4) 0.8530(3) 0.72882(12) 0.0228(8) Uani 1 1 d . . . . .
H011 H 0.224201 0.884429 0.721752 0.027 Uiso 1 1 calc R U . . .
C012 C 0.8775(4) 0.4097(3) 0.56068(13) 0.0333(10) Uani 1 1 d . . . . .
H012 H 0.948046 0.362871 0.549364 0.040 Uiso 1 1 calc R U . . .
C013 C -0.0275(4) 0.4266(3) 0.68613(15) 0.0296(10) Uani 1 1 d . . . . .
H01A H -0.112710 0.410609 0.667399 0.036 Uiso 1 1 calc R U . . .
H01B H -0.054703 0.421359 0.718460 0.036 Uiso 1 1 calc R U . . .
C014 C 0.5250(4) 0.8481(3) 0.77475(12) 0.0263(9) Uani 1 1 d . . . . .
H014 H 0.580306 0.874974 0.799127 0.032 Uiso 1 1 calc R U . . .
C015 C 0.3937(4) 0.8913(3) 0.76468(12) 0.0273(9) Uani 1 1 d . . . . .
H015 H 0.357753 0.947578 0.782399 0.033 Uiso 1 1 calc R U . . .
C016 C -0.2226(4) 1.0568(3) 0.67838(12) 0.0229(9) Uani 1 1 d . . . . .
C017 C 0.4503(4) 0.5565(3) 0.46363(13) 0.0299(10) Uani 1 1 d . . . . .
H017 H 0.501025 0.529156 0.438366 0.036 Uiso 1 1 calc R U . . .
C018 C -0.1586(4) 1.1135(3) 0.63811(13) 0.0306(10) Uani 1 1 d . . . . .
H01C H -0.055171 1.100201 0.636907 0.046 Uiso 1 1 calc R U . . .
H01D H -0.175615 1.188861 0.641193 0.046 Uiso 1 1 calc R U . . .
H01E H -0.203544 1.088141 0.610194 0.046 Uiso 1 1 calc R U . . .
C019 C -0.3816(4) 1.0762(3) 0.68155(14) 0.0322(10) Uani 1 1 d . . . . .
H01F H -0.427745 1.054464 0.653255 0.048 Uiso 1 1 calc R U . . .
H01G H -0.399016 1.150883 0.686649 0.048 Uiso 1 1 calc R U . . .
H01H H -0.421327 1.035750 0.706813 0.048 Uiso 1 1 calc R U . . .
C01A C -0.1486(4) 1.0849(4) 0.72239(14) 0.0371(11) Uani 1 1 d . . . . .
H01I H -0.189082 1.043110 0.747094 0.056 Uiso 1 1 calc R U . . .
H01J H -0.163087 1.159477 0.728782 0.056 Uiso 1 1 calc R U . . .
H01K H -0.045743 1.070496 0.719764 0.056 Uiso 1 1 calc R U . . .
C01B C 0.4282(4) 0.6623(3) 0.46842(12) 0.0275(8) Uani 1 1 d . . . . .
H01L H 0.461860 0.708638 0.445609 0.033 Uiso 1 1 calc R U . . .
C01C C 0.0912(5) 0.3520(3) 0.67562(19) 0.0553(14) Uani 1 1 d . . . . .
H01M H 0.115926 0.357043 0.643427 0.083 Uiso 1 1 calc R U . . .
H01N H 0.060222 0.280428 0.682535 0.083 Uiso 1 1 calc R U . . .
H01O H 0.175406 0.369417 0.693988 0.083 Uiso 1 1 calc R U . . .
H008 H -0.194(4) 0.763(3) 0.6724(14) 0.031(12) Uiso 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 C00M 1.899(4) . ?
O002 C00H 1.325(4) . ?
O002 C013 1.452(4) . ?
O003 C00B 1.213(4) . ?
O004 C00I 1.213(4) . ?
O005 C00H 1.215(4) . ?
O006 C00I 1.337(4) . ?
O006 C016 1.473(4) . ?
N007 N009 1.401(4) . ?
N007 C00B 1.376(4) . ?
N007 C00D 1.421(4) . ?
N008 C00I 1.360(5) . ?
N008 C00O 1.404(5) . ?
N008 H008 0.84(4) . ?
N009 C00R 1.292(4) . ?
C00A H00A 0.9500 . ?
C00A C00T 1.379(5) . ?
C00A C00U 1.385(5) . ?
C00B C00L 1.526(5) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.395(5) . ?
C00C C00W 1.390(5) . ?
C00D C00J 1.391(5) . ?
C00D C00K 1.382(5) . ?
C00E C00N 1.492(5) . ?
C00E C011 1.392(5) . ?
C00F C00N 1.307(5) . ?
C00F C00O 1.315(5) . ?
C00G H00G 0.9500 . ?
C00G C00M 1.376(5) . ?
C00G C00V 1.391(5) . ?
C00H C00O 1.486(5) . ?
C00J H00J 0.9500 . ?
C00J C00X 1.381(5) . ?
C00K H00K 0.9500 . ?
C00K C00Z 1.386(5) . ?
C00L C00N 1.521(5) . ?
C00L C00Q 1.557(5) . ?
C00L C00R 1.508(5) . ?
C00M C017 1.377(5) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.383(5) . ?
C00P C01B 1.383(5) . ?
C00Q H00B 0.9900 . ?
C00Q H00D 0.9900 . ?
C00Q C00V 1.512(5) . ?
C00R C00S 1.470(5) . ?
C00S C00T 1.393(5) . ?
C00S C00Y 1.394(5) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C010 1.382(5) . ?
C00W H00W 0.9500 . ?
C00W C014 1.382(5) . ?
C00X H00X 0.9500 . ?
C00X C012 1.379(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C010 1.380(5) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.376(6) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C015 1.384(5) . ?
C012 H012 0.9500 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C01C 1.494(5) . ?
C014 H014 0.9500 . ?
C014 C015 1.376(5) . ?
C015 H015 0.9500 . ?
C016 C018 1.515(5) . ?
C016 C019 1.507(5) . ?
C016 C01A 1.514(5) . ?
C017 H017 0.9500 . ?
C017 C01B 1.375(5) . ?
C018 H01C 0.9800 . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C019 H01F 0.9800 . ?
C019 H01G 0.9800 . ?
C019 H01H 0.9800 . ?
C01A H01I 0.9800 . ?
C01A H01J 0.9800 . ?
C01A H01K 0.9800 . ?
C01B H01L 0.9500 . ?
C01C H01M 0.9800 . ?
C01C H01N 0.9800 . ?
C01C H01O 0.9800 . ?

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
C00H O002 C013 115.8(3) . . ?
C00I O006 C016 121.0(3) . . ?
N009 N007 C00D 118.1(3) . . ?
C00B N007 N009 112.9(3) . . ?
C00B N007 C00D 128.3(3) . . ?
C00I N008 C00O 124.6(3) . . ?
C00I N008 H008 122(3) . . ?
C00O N008 H008 110(3) . . ?
C00R N009 N007 108.1(3) . . ?
C00T C00A H00A 119.9 . . ?
C00T C00A C00U 120.2(4) . . ?
C00U C00A H00A 119.9 . . ?
O003 C00B N007 127.7(3) . . ?
O003 C00B C00L 127.1(3) . . ?
N007 C00B C00L 105.1(3) . . ?
C00E C00C H00C 119.8 . . ?
C00W C00C H00C 119.8 . . ?
C00W C00C C00E 120.4(3) . . ?
C00J C00D N007 121.2(3) . . ?
C00K C00D N007 118.5(3) . . ?
C00K C00D C00J 120.2(3) . . ?
C00C C00E C00N 122.1(3) . . ?
C011 C00E C00C 118.3(3) . . ?
C011 C00E C00N 119.5(3) . . ?
C00N C00F C00O 173.7(4) . . ?
C00M C00G H00G 120.3 . . ?
C00M C00G C00V 119.4(4) . . ?
C00V C00G H00G 120.3 . . ?
O002 C00H C00O 112.4(3) . . ?
O005 C00H O002 125.1(3) . . ?
O005 C00H C00O 122.4(3) . . ?
O004 C00I O006 127.0(3) . . ?
O004 C00I N008 124.1(3) . . ?
O006 C00I N008 109.0(3) . . ?
C00D C00J H00J 120.4 . . ?
C00X C00J C00D 119.2(4) . . ?
C00X C00J H00J 120.4 . . ?
C00D C00K H00K 120.1 . . ?
C00D C00K C00Z 119.7(4) . . ?
C00Z C00K H00K 120.1 . . ?
C00B C00L C00Q 105.5(3) . . ?
C00N C00L C00B 112.0(3) . . ?
C00N C00L C00Q 111.7(3) . . ?
C00R C00L C00B 100.9(3) . . ?
C00R C00L C00N 116.4(3) . . ?
C00R C00L C00Q 109.3(3) . . ?
C00G C00M Br01 118.6(3) . . ?
C00G C00M C017 122.3(3) . . ?
C017 C00M Br01 119.2(3) . . ?
C00E C00N C00L 118.5(3) . . ?
C00F C00N C00E 121.1(3) . . ?
C00F C00N C00L 120.3(3) . . ?
N008 C00O C00H 111.2(3) . . ?
C00F C00O N008 127.0(4) . . ?
C00F C00O C00H 121.8(3) . . ?
C00V C00P H00P 119.8 . . ?
C01B C00P H00P 119.8 . . ?
C01B C00P C00V 120.4(3) . . ?
C00L C00Q H00B 108.9 . . ?
C00L C00Q H00D 108.9 . . ?
H00B C00Q H00D 107.7 . . ?
C00V C00Q C00L 113.5(3) . . ?
C00V C00Q H00B 108.9 . . ?
C00V C00Q H00D 108.9 . . ?
N009 C00R C00L 112.5(3) . . ?
N009 C00R C00S 120.7(3) . . ?
C00S C00R C00L 126.4(3) . . ?
C00T C00S C00R 120.5(3) . . ?
C00T C00S C00Y 118.8(3) . . ?
C00Y C00S C00R 120.7(3) . . ?
C00A C00T C00S 120.6(3) . . ?
C00A C00T H00T 119.7 . . ?
C00S C00T H00T 119.7 . . ?
C00A C00U H00U 120.2 . . ?
C010 C00U C00A 119.6(4) . . ?
C010 C00U H00U 120.2 . . ?
C00G C00V C00Q 120.0(3) . . ?
C00P C00V C00G 118.8(3) . . ?
C00P C00V C00Q 121.1(3) . . ?
C00C C00W H00W 119.9 . . ?
C014 C00W C00C 120.3(3) . . ?
C014 C00W H00W 119.9 . . ?
C00J C00X H00X 119.6 . . ?
C012 C00X C00J 120.8(4) . . ?
C012 C00X H00X 119.6 . . ?
C00S C00Y H00Y 119.8 . . ?
C010 C00Y C00S 120.3(4) . . ?
C010 C00Y H00Y 119.8 . . ?
C00K C00Z H00Z 119.9 . . ?
C012 C00Z C00K 120.3(4) . . ?
C012 C00Z H00Z 119.9 . . ?
C00U C010 H010 119.7 . . ?
C00Y C010 C00U 120.5(4) . . ?
C00Y C010 H010 119.7 . . ?
C00E C011 H011 119.5 . . ?
C015 C011 C00E 121.0(3) . . ?
C015 C011 H011 119.5 . . ?
C00X C012 H012 120.1 . . ?
C00Z C012 C00X 119.8(4) . . ?
C00Z C012 H012 120.1 . . ?
O002 C013 H01A 110.3 . . ?
O002 C013 H01B 110.3 . . ?
O002 C013 C01C 107.0(3) . . ?
H01A C013 H01B 108.6 . . ?
C01C C013 H01A 110.3 . . ?
C01C C013 H01B 110.3 . . ?
C00W C014 H014 120.1 . . ?
C015 C014 C00W 119.8(4) . . ?
C015 C014 H014 120.1 . . ?
C011 C015 H015 119.9 . . ?
C014 C015 C011 120.2(4) . . ?
C014 C015 H015 119.9 . . ?
O006 C016 C018 109.8(3) . . ?
O006 C016 C019 102.4(3) . . ?
O006 C016 C01A 110.0(3) . . ?
C019 C016 C018 111.0(3) . . ?
C019 C016 C01A 110.9(3) . . ?
C01A C016 C018 112.3(3) . . ?
C00M C017 H017 121.1 . . ?
C01B C017 C00M 117.8(4) . . ?
C01B C017 H017 121.1 . . ?
C016 C018 H01C 109.5 . . ?
C016 C018 H01D 109.5 . . ?
C016 C018 H01E 109.5 . . ?
H01C C018 H01D 109.5 . . ?
H01C C018 H01E 109.5 . . ?
H01D C018 H01E 109.5 . . ?
C016 C019 H01F 109.5 . . ?
C016 C019 H01G 109.5 . . ?
C016 C019 H01H 109.5 . . ?
H01F C019 H01G 109.5 . . ?
H01F C019 H01H 109.5 . . ?
H01G C019 H01H 109.5 . . ?
C016 C01A H01I 109.5 . . ?
C016 C01A H01J 109.5 . . ?
C016 C01A H01K 109.5 . . ?
H01I C01A H01J 109.5 . . ?
H01I C01A H01K 109.5 . . ?
H01J C01A H01K 109.5 . . ?
C00P C01B H01L 119.4 . . ?
C017 C01B C00P 121.2(4) . . ?
C017 C01B H01L 119.4 . . ?
C013 C01C H01M 109.5 . . ?
C013 C01C H01N 109.5 . . ?
C013 C01C H01O 109.5 . . ?
H01M C01C H01N 109.5 . . ?
H01M C01C H01O 109.5 . . ?
H01N C01C H01O 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
Br01 C00M C017 C01B 178.6(3) . . . . ?
O002 C00H C00O N008 164.8(3) . . . . ?
O002 C00H C00O C00F -16.8(5) . . . . ?
O003 C00B C00L C00N 51.7(5) . . . . ?
O003 C00B C00L C00Q -70.1(4) . . . . ?
O003 C00B C00L C00R 176.2(3) . . . . ?
O005 C00H C00O N008 -12.9(5) . . . . ?
O005 C00H C00O C00F 165.4(4) . . . . ?
N007 N009 C00R C00L -2.1(4) . . . . ?
N007 N009 C00R C00S -176.3(3) . . . . ?
N007 C00B C00L C00N -131.5(3) . . . . ?
N007 C00B C00L C00Q 106.7(3) . . . . ?
N007 C00B C00L C00R -7.0(3) . . . . ?
N007 C00D C00J C00X 176.2(3) . . . . ?
N007 C00D C00K C00Z -176.3(3) . . . . ?
N009 N007 C00B O003 -176.6(3) . . . . ?
N009 N007 C00B C00L 6.6(3) . . . . ?
N009 N007 C00D C00J -166.8(3) . . . . ?
N009 N007 C00D C00K 10.5(4) . . . . ?
N009 C00R C00S C00T 11.4(5) . . . . ?
N009 C00R C00S C00Y -171.2(3) . . . . ?
C00A C00U C010 C00Y -0.8(6) . . . . ?
C00B N007 N009 C00R -3.1(4) . . . . ?
C00B N007 C00D C00J 2.3(5) . . . . ?
C00B N007 C00D C00K 179.5(3) . . . . ?
C00B C00L C00N C00E 72.2(4) . . . . ?
C00B C00L C00N C00F -111.3(4) . . . . ?
C00B C00L C00Q C00V -51.2(4) . . . . ?
C00B C00L C00R N009 5.8(4) . . . . ?
C00B C00L C00R C00S 179.6(3) . . . . ?
C00C C00E C00N C00F 143.8(4) . . . . ?
C00C C00E C00N C00L -39.8(5) . . . . ?
C00C C00E C011 C015 -1.0(5) . . . . ?
C00C C00W C014 C015 -0.1(6) . . . . ?
C00D N007 N009 C00R 167.6(3) . . . . ?
C00D N007 C00B O003 13.9(5) . . . . ?
C00D N007 C00B C00L -162.9(3) . . . . ?
C00D C00J C00X C012 0.7(6) . . . . ?
C00D C00K C00Z C012 -0.4(6) . . . . ?
C00E C00C C00W C014 0.4(5) . . . . ?
C00E C011 C015 C014 1.4(6) . . . . ?
C00G C00M C017 C01B -1.1(6) . . . . ?
C00H O002 C013 C01C 178.3(3) . . . . ?
C00I O006 C016 C018 63.9(4) . . . . ?
C00I O006 C016 C019 -178.1(3) . . . . ?
C00I O006 C016 C01A -60.2(4) . . . . ?
C00I N008 C00O C00F -15.0(6) . . . . ?
C00I N008 C00O C00H 163.2(3) . . . . ?
C00J C00D C00K C00Z 0.9(5) . . . . ?
C00J C00X C012 C00Z -0.2(6) . . . . ?
C00K C00D C00J C00X -1.0(6) . . . . ?
C00K C00Z C012 C00X 0.1(6) . . . . ?
C00L C00Q C00V C00G 87.4(4) . . . . ?
C00L C00Q C00V C00P -89.6(4) . . . . ?
C00L C00R C00S C00T -161.9(3) . . . . ?
C00L C00R C00S C00Y 15.5(5) . . . . ?
C00M C00G C00V C00P 2.0(5) . . . . ?
C00M C00G C00V C00Q -175.0(3) . . . . ?
C00M C017 C01B C00P 1.9(6) . . . . ?
C00N C00E C011 C015 179.8(3) . . . . ?
C00N C00L C00Q C00V -173.2(3) . . . . ?
C00N C00L C00R N009 127.2(3) . . . . ?
C00N C00L C00R C00S -59.0(5) . . . . ?
C00O N008 C00I O004 11.4(6) . . . . ?
C00O N008 C00I O006 -168.5(3) . . . . ?
C00Q C00L C00N C00E -169.7(3) . . . . ?
C00Q C00L C00N C00F 6.9(5) . . . . ?
C00Q C00L C00R N009 -105.1(3) . . . . ?
C00Q C00L C00R C00S 68.7(4) . . . . ?
C00R C00L C00N C00E -43.1(4) . . . . ?
C00R C00L C00N C00F 133.4(4) . . . . ?
C00R C00L C00Q C00V 56.5(4) . . . . ?
C00R C00S C00T C00A 177.8(3) . . . . ?
C00R C00S C00Y C010 -177.8(3) . . . . ?
C00S C00Y C010 C00U 0.6(6) . . . . ?
C00T C00A C00U C010 0.8(6) . . . . ?
C00T C00S C00Y C010 -0.4(5) . . . . ?
C00U C00A C00T C00S -0.6(6) . . . . ?
C00V C00G C00M Br01 179.4(3) . . . . ?
C00V C00G C00M C017 -0.9(6) . . . . ?
C00V C00P C01B C017 -0.8(5) . . . . ?
C00W C00C C00E C00N 179.3(3) . . . . ?
C00W C00C C00E C011 0.2(5) . . . . ?
C00W C014 C015 C011 -0.8(6) . . . . ?
C00Y C00S C00T C00A 0.3(5) . . . . ?
C011 C00E C00N C00F -37.2(5) . . . . ?
C011 C00E C00N C00L 139.3(3) . . . . ?
C013 O002 C00H O005 -2.2(5) . . . . ?
C013 O002 C00H C00O -179.9(3) . . . . ?
C016 O006 C00I O004 -7.4(5) . . . . ?
C016 O006 C00I N008 172.4(3) . . . . ?
C01B C00P C00V C00G -1.2(5) . . . . ?
C01B C00P C00V C00Q 175.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
