# 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. 
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data_240514h_0m
_database_code_depnum_ccdc_archive 'CCDC 2412423'
loop_
_audit_author_name
_audit_author_address
'Xianggao Meng'
;Central China Normal University
China
;
_audit_update_record             
;
2024-12-23 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H28 Br N O2'
_chemical_formula_weight         538.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8884(10)
_cell_length_b                   9.8535(8)
_cell_length_c                   21.4916(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.855(2)
_cell_angle_gamma                90
_cell_volume                     2514.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      61.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.620
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30775
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.583
_diffrn_reflns_theta_max         61.700
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5861
_reflns_number_gt                5654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+2.1929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0054(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5861
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.98060(2) 0.16972(2) 0.62146(2) 0.02608(9) Uani 1 1 d . . . . .
C1 C 0.67873(12) 0.46552(16) 0.64767(7) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.66533(14) 0.32540(16) 0.65305(7) 0.0187(3) Uani 1 1 d . . . . .
H2 H 0.593747 0.289278 0.661834 0.022 Uiso 1 1 calc R U . . .
C3 C 0.75527(13) 0.23833(16) 0.64573(7) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.745697 0.143024 0.649525 0.024 Uiso 1 1 calc R U . . .
C4 C 0.85922(13) 0.29186(17) 0.63283(7) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.87485(13) 0.43019(17) 0.62546(7) 0.0208(3) Uani 1 1 d . . . . .
H5 H 0.946303 0.465288 0.615734 0.025 Uiso 1 1 calc R U . . .
C6 C 0.78397(13) 0.51661(17) 0.63256(7) 0.0198(3) Uani 1 1 d . . . . .
H6 H 0.793310 0.611547 0.627104 0.024 Uiso 1 1 calc R U . . .
C7 C 0.58656(12) 0.55889(16) 0.65897(7) 0.0170(3) Uani 1 1 d . . . . .
C8 C 0.58248(13) 0.69423(17) 0.66957(7) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.643758 0.755992 0.668830 0.022 Uiso 1 1 calc R U . . .
C9 C 0.46803(13) 0.72682(16) 0.68217(7) 0.0174(3) Uani 1 1 d . . . . .
C10 C 0.41027(13) 0.60802(16) 0.67838(7) 0.0177(3) Uani 1 1 d . . . . .
C11 C 0.28939(13) 0.57428(17) 0.68473(7) 0.0200(3) Uani 1 1 d . . . . .
H11A H 0.255592 0.552028 0.642942 0.024 Uiso 1 1 calc R U . . .
H11B H 0.250541 0.655990 0.699717 0.024 Uiso 1 1 calc R U . . .
C12 C 0.26672(13) 0.45680(17) 0.72860(7) 0.0202(3) Uani 1 1 d . . . . .
H12A H 0.302811 0.373390 0.713406 0.024 Uiso 1 1 calc R U . . .
H12B H 0.300212 0.477373 0.770641 0.024 Uiso 1 1 calc R U . . .
C13 C 0.14072(14) 0.4329(2) 0.73252(9) 0.0273(4) Uani 1 1 d . . . . .
H13A H 0.108203 0.410961 0.690408 0.033 Uiso 1 1 calc R U . . .
H13B H 0.104993 0.517707 0.746330 0.033 Uiso 1 1 calc R U . . .
C14 C 0.11235(17) 0.3187(2) 0.77698(10) 0.0349(4) Uani 1 1 d . . . . .
H14A H 0.148085 0.234404 0.763937 0.052 Uiso 1 1 calc R U . . .
H14B H 0.030515 0.306182 0.776275 0.052 Uiso 1 1 calc R U . . .
H14C H 0.140216 0.342040 0.819312 0.052 Uiso 1 1 calc R U . . .
C15 C 0.42159(13) 0.86504(17) 0.69422(7) 0.0191(3) Uani 1 1 d . . . . .
H15A H 0.479221 0.917552 0.718797 0.023 Uiso 1 1 calc R U . . .
H15B H 0.355470 0.855015 0.720086 0.023 Uiso 1 1 calc R U . . .
C16 C 0.38502(13) 0.94912(16) 0.63449(7) 0.0180(3) Uani 1 1 d . . . . .
C17 C 0.49202(13) 0.96000(16) 0.59819(7) 0.0193(3) Uani 1 1 d . . . . .
C18 C 0.35243(15) 1.09154(17) 0.65606(8) 0.0249(3) Uani 1 1 d . . . . .
H18A H 0.321344 1.143593 0.620345 0.037 Uiso 1 1 calc R U . . .
H18B H 0.419334 1.137844 0.674104 0.037 Uiso 1 1 calc R U . . .
H18C H 0.295803 1.084203 0.687496 0.037 Uiso 1 1 calc R U . . .
C19 C 0.28849(13) 0.87580(16) 0.59979(7) 0.0179(3) Uani 1 1 d . . . . .
C20 C 0.30981(13) 0.78469(16) 0.55184(7) 0.0174(3) Uani 1 1 d . . . . .
C21 C 0.22175(13) 0.70963(18) 0.52290(7) 0.0212(3) Uani 1 1 d . . . . .
H21 H 0.236814 0.648628 0.490111 0.025 Uiso 1 1 calc R U . . .
C22 C 0.11291(14) 0.7242(2) 0.54196(8) 0.0251(3) Uani 1 1 d . . . . .
H22 H 0.053417 0.672501 0.522644 0.030 Uiso 1 1 calc R U . . .
C23 C 0.09096(14) 0.81459(19) 0.58947(8) 0.0259(4) Uani 1 1 d . . . . .
H23 H 0.016189 0.825519 0.602316 0.031 Uiso 1 1 calc R U . . .
C24 C 0.17796(14) 0.88892(18) 0.61817(8) 0.0224(3) Uani 1 1 d . . . . .
H24 H 0.162128 0.949782 0.650885 0.027 Uiso 1 1 calc R U . . .
C25 C 0.42431(13) 0.76839(16) 0.53221(7) 0.0170(3) Uani 1 1 d . . . . .
C26 C 0.47212(13) 0.67381(16) 0.49601(7) 0.0190(3) Uani 1 1 d . . . . .
H26 H 0.434878 0.598859 0.476282 0.023 Uiso 1 1 calc R U . . .
C27 C 0.58950(13) 0.70763(17) 0.49291(7) 0.0188(3) Uani 1 1 d . . . . .
C28 C 0.60907(13) 0.82772(16) 0.52680(7) 0.0183(3) Uani 1 1 d . . . . .
C29 C 0.71495(14) 0.88860(18) 0.53258(8) 0.0222(3) Uani 1 1 d . . . . .
H29 H 0.726765 0.971309 0.554658 0.027 Uiso 1 1 calc R U . . .
C30 C 0.80260(14) 0.82229(19) 0.50441(8) 0.0255(4) Uani 1 1 d . . . . .
H30 H 0.875879 0.860951 0.507255 0.031 Uiso 1 1 calc R U . . .
C31 C 0.78544(14) 0.7003(2) 0.47205(8) 0.0258(4) Uani 1 1 d . . . . .
H31 H 0.847462 0.656447 0.454372 0.031 Uiso 1 1 calc R U . . .
C32 C 0.67927(14) 0.64239(18) 0.46542(8) 0.0227(3) Uani 1 1 d . . . . .
H32 H 0.667623 0.560385 0.442761 0.027 Uiso 1 1 calc R U . . .
N1 N 0.50613(11) 0.86475(14) 0.55192(6) 0.0172(3) Uani 1 1 d . . . . .
O1 O 0.48113(9) 0.50318(11) 0.66423(5) 0.0177(2) Uani 1 1 d . . . . .
O2 O 0.56649(11) 1.03959(13) 0.61269(6) 0.0286(3) 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
Br1 C4 1.9041(16) . ?
C1 C2 1.395(2) . ?
C1 C6 1.402(2) . ?
C1 C7 1.460(2) . ?
C2 C3 1.386(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(2) . ?
C5 C6 1.390(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.354(2) . ?
C7 O1 1.3781(18) . ?
C8 C9 1.437(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.358(2) . ?
C9 C15 1.497(2) . ?
C10 O1 1.3766(18) . ?
C10 C11 1.488(2) . ?
C11 C12 1.525(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.571(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C19 1.520(2) . ?
C16 C17 1.529(2) . ?
C16 C18 1.534(2) . ?
C17 O2 1.212(2) . ?
C17 N1 1.384(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.397(2) . ?
C19 C20 1.399(2) . ?
C20 C21 1.402(2) . ?
C20 C25 1.454(2) . ?
C21 C22 1.384(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.357(2) . ?
C25 N1 1.409(2) . ?
C26 C27 1.439(2) . ?
C26 H26 0.9500 . ?
C27 C32 1.402(2) . ?
C27 C28 1.403(2) . ?
C28 C29 1.394(2) . ?
C28 N1 1.410(2) . ?
C29 C30 1.394(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

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
C2 C1 C6 118.79(14) . . ?
C2 C1 C7 121.32(14) . . ?
C6 C1 C7 119.87(14) . . ?
C3 C2 C1 120.74(15) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C4 C3 C2 119.23(15) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.58(15) . . ?
C3 C4 Br1 118.34(12) . . ?
C5 C4 Br1 120.02(12) . . ?
C4 C5 C6 118.72(15) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 120.87(15) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C8 C7 O1 109.76(13) . . ?
C8 C7 C1 132.98(15) . . ?
O1 C7 C1 117.11(14) . . ?
C7 C8 C9 107.10(14) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
C10 C9 C8 106.07(14) . . ?
C10 C9 C15 127.23(14) . . ?
C8 C9 C15 126.64(14) . . ?
C9 C10 O1 110.31(13) . . ?
C9 C10 C11 132.46(15) . . ?
O1 C10 C11 117.20(14) . . ?
C10 C11 C12 115.30(13) . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C11 110.87(13) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 113.44(15) . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 C16 115.33(12) . . ?
C9 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C9 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C19 C16 C17 114.21(13) . . ?
C19 C16 C18 112.79(13) . . ?
C17 C16 C18 108.61(13) . . ?
C19 C16 C15 108.77(13) . . ?
C17 C16 C15 104.51(12) . . ?
C18 C16 C15 107.43(13) . . ?
O2 C17 N1 120.70(15) . . ?
O2 C17 C16 122.01(15) . . ?
N1 C17 C16 116.93(13) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.37(15) . . ?
C24 C19 C16 121.00(14) . . ?
C20 C19 C16 120.42(14) . . ?
C19 C20 C21 120.43(14) . . ?
C19 C20 C25 119.42(14) . . ?
C21 C20 C25 120.15(14) . . ?
C22 C21 C20 120.17(16) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.76(16) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.15(16) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 121.10(16) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C26 C25 N1 109.42(13) . . ?
C26 C25 C20 131.85(15) . . ?
N1 C25 C20 118.72(14) . . ?
C25 C26 C27 107.59(14) . . ?
C25 C26 H26 126.2 . . ?
C27 C26 H26 126.2 . . ?
C32 C27 C28 119.71(15) . . ?
C32 C27 C26 132.35(16) . . ?
C28 C27 C26 107.90(14) . . ?
C29 C28 C27 122.33(15) . . ?
C29 C28 N1 130.65(15) . . ?
C27 C28 N1 107.00(13) . . ?
C30 C29 C28 116.80(16) . . ?
C30 C29 H29 121.6 . . ?
C28 C29 H29 121.6 . . ?
C29 C30 C31 121.69(16) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 120.96(16) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 118.46(16) . . ?
C31 C32 H32 120.8 . . ?
C27 C32 H32 120.8 . . ?
C17 N1 C25 124.50(13) . . ?
C17 N1 C28 126.11(14) . . ?
C25 N1 C28 108.05(13) . . ?
C10 O1 C7 106.76(12) . . ?

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
C6 C1 C2 C3 2.2(2) . . . . ?
C7 C1 C2 C3 -176.26(14) . . . . ?
C1 C2 C3 C4 -0.1(2) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C2 C3 C4 Br1 -178.85(12) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
Br1 C4 C5 C6 178.46(12) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C2 C1 C6 C5 -2.5(2) . . . . ?
C7 C1 C6 C5 175.94(14) . . . . ?
C2 C1 C7 C8 164.05(17) . . . . ?
C6 C1 C7 C8 -14.4(3) . . . . ?
C2 C1 C7 O1 -11.2(2) . . . . ?
C6 C1 C7 O1 170.39(13) . . . . ?
O1 C7 C8 C9 -0.14(17) . . . . ?
C1 C7 C8 C9 -175.62(15) . . . . ?
C7 C8 C9 C10 0.09(17) . . . . ?
C7 C8 C9 C15 -177.51(14) . . . . ?
C8 C9 C10 O1 -0.01(17) . . . . ?
C15 C9 C10 O1 177.57(13) . . . . ?
C8 C9 C10 C11 -178.00(16) . . . . ?
C15 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 -130.51(18) . . . . ?
O1 C10 C11 C12 51.61(19) . . . . ?
C10 C11 C12 C13 178.93(14) . . . . ?
C11 C12 C13 C14 -178.59(16) . . . . ?
C10 C9 C15 C16 -92.26(19) . . . . ?
C8 C9 C15 C16 84.84(19) . . . . ?
C9 C15 C16 C19 63.71(17) . . . . ?
C9 C15 C16 C17 -58.66(17) . . . . ?
C9 C15 C16 C18 -173.92(14) . . . . ?
C19 C16 C17 O2 163.24(15) . . . . ?
C18 C16 C17 O2 36.4(2) . . . . ?
C15 C16 C17 O2 -78.02(19) . . . . ?
C19 C16 C17 N1 -23.6(2) . . . . ?
C18 C16 C17 N1 -150.42(14) . . . . ?
C15 C16 C17 N1 95.15(16) . . . . ?
C17 C16 C19 C24 -162.37(14) . . . . ?
C18 C16 C19 C24 -37.7(2) . . . . ?
C15 C16 C19 C24 81.34(18) . . . . ?
C17 C16 C19 C20 23.0(2) . . . . ?
C18 C16 C19 C20 147.60(15) . . . . ?
C15 C16 C19 C20 -93.33(16) . . . . ?
C24 C19 C20 C21 0.5(2) . . . . ?
C16 C19 C20 C21 175.31(14) . . . . ?
C24 C19 C20 C25 -179.50(14) . . . . ?
C16 C19 C20 C25 -4.7(2) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C25 C20 C21 C22 179.40(15) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C19 0.6(3) . . . . ?
C20 C19 C24 C23 -0.5(2) . . . . ?
C16 C19 C24 C23 -175.30(15) . . . . ?
C19 C20 C25 C26 166.80(16) . . . . ?
C21 C20 C25 C26 -13.2(3) . . . . ?
C19 C20 C25 N1 -13.8(2) . . . . ?
C21 C20 C25 N1 166.23(14) . . . . ?
N1 C25 C26 C27 1.18(18) . . . . ?
C20 C25 C26 C27 -179.34(16) . . . . ?
C25 C26 C27 C32 175.95(17) . . . . ?
C25 C26 C27 C28 -1.84(18) . . . . ?
C32 C27 C28 C29 2.4(2) . . . . ?
C26 C27 C28 C29 -179.52(15) . . . . ?
C32 C27 C28 N1 -176.36(14) . . . . ?
C26 C27 C28 N1 1.76(17) . . . . ?
C27 C28 C29 C30 -1.8(2) . . . . ?
N1 C28 C29 C30 176.57(16) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
C30 C31 C32 C27 -1.2(3) . . . . ?
C28 C27 C32 C31 -0.8(2) . . . . ?
C26 C27 C32 C31 -178.38(17) . . . . ?
O2 C17 N1 C25 179.88(15) . . . . ?
C16 C17 N1 C25 6.6(2) . . . . ?
O2 C17 N1 C28 14.7(3) . . . . ?
C16 C17 N1 C28 -158.56(14) . . . . ?
C26 C25 N1 C17 -167.54(15) . . . . ?
C20 C25 N1 C17 12.9(2) . . . . ?
C26 C25 N1 C28 -0.09(17) . . . . ?
C20 C25 N1 C28 -179.65(13) . . . . ?
C29 C28 N1 C17 -12.4(3) . . . . ?
C27 C28 N1 C17 166.13(15) . . . . ?
C29 C28 N1 C25 -179.63(16) . . . . ?
C27 C28 N1 C25 -1.06(17) . . . . ?
C9 C10 O1 C7 -0.08(16) . . . . ?
C11 C10 O1 C7 178.26(13) . . . . ?
C8 C7 O1 C10 0.14(16) . . . . ?
C1 C7 O1 C10 176.42(12) . . . . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.069

