# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mx6274c
_database_code_depnum_ccdc_archive 'CCDC 1573625'
_audit_update_record             
;
2017-09-16 deposited with the CCDC.	2020-02-11 downloaded from the CCDC.
;
_audit_creation_date             2017-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H36 Br N O3'
_chemical_formula_sum            'C32 H36 Br N O3'
_chemical_formula_weight         562.53
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.157(3)
_cell_length_b                   11.335(4)
_cell_length_c                   13.795(4)
_cell_angle_alpha                79.59(3)
_cell_angle_beta                 67.45(2)
_cell_angle_gamma                60.750(14)
_cell_volume                     1405.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4007
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4708
_cell_measurement_theta_min      1.5984
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19581
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.418
_diffrn_reflns_theta_min         1.598
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5333
_reflns_number_total             6349
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.153
_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)+(0.0268P)²+1.2747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1198
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C20(H20), C21(H21), C25(H25), C28(H28),
 C29(H29), C31(H31), C32(H32)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C)
2.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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
Br1 Br 0.07205(5) 1.01082(4) 0.86051(3) 0.06005(15) Uani 1 1 d . . . . .
O1 O 0.2320(2) 0.2003(2) 0.40479(15) 0.0322(5) Uani 1 1 d . . . . .
H1 H 0.167718 0.233337 0.463117 0.048 Uiso 1 1 calc GR . . . .
O2 O 1.0662(2) 0.3317(2) -0.11669(15) 0.0336(5) Uani 1 1 d . . . . .
O3 O 0.2845(2) 0.75437(19) 0.37476(15) 0.0315(4) Uani 1 1 d . . . . .
N1 N 0.0583(3) 0.7770(2) 0.42942(18) 0.0313(5) Uani 1 1 d . . . . .
C1 C 0.3159(3) 0.2672(3) 0.3680(2) 0.0252(6) Uani 1 1 d . . . . .
C2 C 0.3961(3) 0.2535(3) 0.2587(2) 0.0238(6) Uani 1 1 d . . . . .
C3 C 0.4679(3) 0.3326(3) 0.2161(2) 0.0243(6) Uani 1 1 d . . . . .
H3 H 0.520266 0.326853 0.142766 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4660(3) 0.4192(3) 0.2765(2) 0.0248(6) Uani 1 1 d . . . . .
C5 C 0.3988(3) 0.4183(3) 0.3847(2) 0.0255(6) Uani 1 1 d . . . . .
H5 H 0.403287 0.472410 0.427066 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3250(3) 0.3418(3) 0.4343(2) 0.0253(6) Uani 1 1 d . . . . .
C7 C 0.4015(3) 0.1581(3) 0.1884(2) 0.0282(6) Uani 1 1 d . . . . .
C8 C 0.2522(3) 0.2177(3) 0.1748(2) 0.0366(7) Uani 1 1 d . . . . .
H8A H 0.175712 0.231480 0.243834 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.253823 0.155059 0.133145 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.231801 0.304529 0.138558 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.4435(3) 0.0155(3) 0.2341(2) 0.0369(7) Uani 1 1 d . . . . .
H9A H 0.537799 -0.020300 0.243760 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.451079 -0.043519 0.185850 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.368283 0.019077 0.302049 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.5174(4) 0.1433(3) 0.0780(2) 0.0415(8) Uani 1 1 d . . . . .
H10A H 0.488827 0.230872 0.042524 0.062 Uiso 1 1 calc GR . . . .
H10B H 0.524136 0.076889 0.036891 0.062 Uiso 1 1 calc GR . . . .
H10C H 0.612659 0.112865 0.084509 0.062 Uiso 1 1 calc GR . . . .
C11 C 0.2570(3) 0.3427(3) 0.5555(2) 0.0285(6) Uani 1 1 d . . . . .
C12 C 0.2987(4) 0.1980(3) 0.5978(2) 0.0431(8) Uani 1 1 d . . . . .
H12A H 0.256119 0.156913 0.572795 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.260986 0.200612 0.674704 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.405405 0.144205 0.572839 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.0900(3) 0.4309(3) 0.5930(2) 0.0383(7) Uani 1 1 d . . . . .
H13A H 0.066873 0.524337 0.570371 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.049939 0.428357 0.669723 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.046791 0.396251 0.562670 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.3144(3) 0.4047(3) 0.6067(2) 0.0362(7) Uani 1 1 d . . . . .
H14A H 0.421466 0.354905 0.583256 0.054 Uiso 1 1 calc GR . . . .
H14B H 0.274206 0.399046 0.683279 0.054 Uiso 1 1 calc GR . . . .
H14C H 0.284124 0.499704 0.586329 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.5255(3) 0.5197(3) 0.2274(2) 0.0263(6) Uani 1 1 d . . . . .
H15 H 0.546303 0.544390 0.283113 0.032 Uiso 1 1 calc R . . . .
C16 C 0.6682(3) 0.4650(3) 0.1349(2) 0.0267(6) Uani 1 1 d . . . . .
C17 C 0.6762(3) 0.4818(3) 0.0302(2) 0.0298(6) Uani 1 1 d . . . . .
H17 H 0.588199 0.526735 0.014654 0.036 Uiso 1 1 calc R . . . .
C18 C 0.8094(3) 0.4346(3) -0.0519(2) 0.0297(6) Uani 1 1 d . . . . .
H18 H 0.811775 0.446690 -0.122454 0.036 Uiso 1 1 calc R . . . .
C19 C 0.9392(3) 0.3697(3) -0.0307(2) 0.0271(6) Uani 1 1 d . . . . .
C20 C 0.9348(3) 0.3478(3) 0.0728(2) 0.0306(6) Uani 1 1 d . . . . .
H20 H 1.023010 0.300958 0.088021 0.037 Uiso 1 1 calc R . . . .
C21 C 0.8002(3) 0.3950(3) 0.1538(2) 0.0302(6) Uani 1 1 d . . . . .
H21 H 0.798095 0.378989 0.224325 0.036 Uiso 1 1 calc R . . . .
C22 C 1.1998(3) 0.2714(3) -0.0954(2) 0.0379(7) Uani 1 1 d . . . . .
H22A H 1.282003 0.253462 -0.161683 0.057 Uiso 1 1 calc GR . . . .
H22B H 1.212402 0.186325 -0.057968 0.057 Uiso 1 1 calc GR . . . .
H22C H 1.196487 0.333256 -0.052021 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.4052(3) 0.6515(3) 0.1997(2) 0.0312(6) Uani 1 1 d . . . . .
H23A H 0.443397 0.717791 0.170524 0.037 Uiso 1 1 calc R . . . .
H23B H 0.380340 0.631358 0.145118 0.037 Uiso 1 1 calc R . . . .
C24 C 0.2703(3) 0.7119(3) 0.2936(2) 0.0297(6) Uani 1 1 d . . . . .
C25 C 0.1346(3) 0.7265(3) 0.3265(2) 0.0329(6) Uani 1 1 d . . . . .
H25 H 0.095261 0.705670 0.285730 0.040 Uiso 1 1 calc R . . . .
C26 C 0.1522(3) 0.7915(3) 0.4536(2) 0.0286(6) Uani 1 1 d . . . . .
C27 C 0.1349(3) 0.8423(3) 0.5506(2) 0.0297(6) Uani 1 1 d . . . . .
C28 C -0.0020(3) 0.8937(3) 0.6306(2) 0.0341(7) Uani 1 1 d . . . . .
H28 H -0.082863 0.894611 0.621798 0.041 Uiso 1 1 calc R . . . .
C29 C -0.0195(4) 0.9431(3) 0.7225(2) 0.0374(7) Uani 1 1 d . . . . .
H29 H -0.112435 0.978730 0.776779 0.045 Uiso 1 1 calc R . . . .
C30 C 0.0995(4) 0.9403(3) 0.7347(2) 0.0371(7) Uani 1 1 d . . . . .
C31 C 0.2353(4) 0.8898(3) 0.6574(3) 0.0412(8) Uani 1 1 d . . . . .
H31 H 0.315790 0.888515 0.666920 0.049 Uiso 1 1 calc R . . . .
C32 C 0.2525(3) 0.8409(3) 0.5655(3) 0.0381(7) Uani 1 1 d . . . . .
H32 H 0.345855 0.805754 0.511668 0.046 Uiso 1 1 calc R . . . .


_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 C30 1.897(3) . ?
O1 H1 0.8400 . ?
O1 C1 1.379(3) . ?
O2 C19 1.378(3) . ?
O2 C22 1.429(3) . ?
O3 C24 1.384(3) . ?
O3 C26 1.366(3) . ?
N1 C25 1.400(4) . ?
N1 C26 1.300(4) . ?
C1 C2 1.418(4) . ?
C1 C6 1.413(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.543(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 C5 1.392(4) . ?
C4 C15 1.520(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(4) . ?
C6 C11 1.548(4) . ?
C7 C8 1.538(4) . ?
C7 C9 1.533(4) . ?
C7 C10 1.546(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.537(4) . ?
C11 C13 1.538(4) . ?
C11 C14 1.540(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.520(4) . ?
C15 C23 1.552(4) . ?
C16 C17 1.396(4) . ?
C16 C21 1.395(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C19 C20 1.389(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.391(4) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.494(4) . ?
C24 C25 1.334(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.460(4) . ?
C27 C28 1.400(4) . ?
C27 C32 1.396(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(4) . ?
C30 C31 1.377(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
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
C1 O1 H1 109.5 . . ?
C19 O2 C22 116.4(2) . . ?
C26 O3 C24 104.8(2) . . ?
C26 N1 C25 104.0(2) . . ?
O1 C1 C2 115.4(2) . . ?
O1 C1 C6 122.7(2) . . ?
C6 C1 C2 121.9(2) . . ?
C1 C2 C7 122.0(2) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 C7 120.8(2) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C15 122.0(2) . . ?
C5 C4 C15 120.0(2) . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.3(2) . . ?
C6 C5 H5 118.3 . . ?
C1 C6 C11 123.4(2) . . ?
C5 C6 C1 116.3(2) . . ?
C5 C6 C11 120.2(2) . . ?
C2 C7 C10 111.1(2) . . ?
C8 C7 C2 109.3(2) . . ?
C8 C7 C10 107.5(2) . . ?
C9 C7 C2 111.6(2) . . ?
C9 C7 C8 110.5(2) . . ?
C9 C7 C10 106.7(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C6 110.9(2) . . ?
C12 C11 C13 111.2(3) . . ?
C12 C11 C14 106.3(2) . . ?
C13 C11 C6 111.3(2) . . ?
C13 C11 C14 105.6(2) . . ?
C14 C11 C6 111.3(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 C15 H15 106.6 . . ?
C4 C15 C16 114.9(2) . . ?
C4 C15 C23 109.7(2) . . ?
C16 C15 H15 106.6 . . ?
C16 C15 C23 112.0(2) . . ?
C23 C15 H15 106.6 . . ?
C17 C16 C15 123.9(3) . . ?
C21 C16 C15 119.1(2) . . ?
C21 C16 C17 117.0(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
O2 C19 C18 116.1(2) . . ?
O2 C19 C20 124.3(3) . . ?
C20 C19 C18 119.6(3) . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.1(3) . . ?
C20 C21 H21 118.9 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 H23A 109.3 . . ?
C15 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C15 111.7(2) . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
O3 C24 C23 116.5(2) . . ?
C25 C24 O3 107.2(2) . . ?
C25 C24 C23 136.0(3) . . ?
N1 C25 H25 124.8 . . ?
C24 C25 N1 110.4(3) . . ?
C24 C25 H25 124.8 . . ?
O3 C26 C27 117.0(2) . . ?
N1 C26 O3 113.6(2) . . ?
N1 C26 C27 129.4(3) . . ?
C28 C27 C26 119.7(3) . . ?
C32 C27 C26 121.3(3) . . ?
C32 C27 C28 119.1(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.3 . . ?
C30 C29 C28 119.5(3) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 Br1 118.7(2) . . ?
C31 C30 Br1 119.7(2) . . ?
C31 C30 C29 121.6(3) . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 118.9(3) . . ?
C32 C31 H31 120.5 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.0(3) . . ?
C31 C32 H32 119.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 0.84 2.44 3.083(3) 134.5 2_566

_olex2_submission_special_instructions 'No special instructions were received'
