# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_sba186
_database_code_depnum_ccdc_archive 'CCDC 2130144'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-12-21 deposited with the CCDC.	2022-03-18 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            'C29 H21 Br N2 O'
_chemical_formula_weight         493.39

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.7593(14)
_cell_length_b                   10.8788(7)
_cell_length_c                   19.9065(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.8321(10)
_cell_angle_gamma                90
_cell_volume                     4575.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4760
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.14

_exptl_crystal_description       brick
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.089
_exptl_absorpt_coefficient_mu    1.822
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8028
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26581
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.928
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5673
_reflns_number_gt                3829
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick 2015)'
_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)+(0.0277P)²+9.7464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5673
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
C1 C 0.22067(12) 0.3992(2) 0.40351(14) 0.0209(6) Uani 1 1 d . . . . .
O1 O 0.22458(9) 0.38780(16) 0.46590(10) 0.0268(4) Uani 1 1 d . . . . .
C2 C 0.26103(12) 0.3178(2) 0.37447(13) 0.0210(6) Uani 1 1 d . . . . .
H2 H 0.275159 0.368416 0.341305 0.025 Uiso 1 1 calc R U . . .
N3 N 0.31708(10) 0.2715(2) 0.43289(12) 0.0236(5) Uani 1 1 d . . . . .
H3 H 0.3101(13) 0.213(3) 0.4558(15) 0.026(8) Uiso 1 1 d . . . . .
C4 C 0.36081(11) 0.3542(2) 0.47542(13) 0.0213(5) Uani 1 1 d . . . . .
N5 N 0.35283(10) 0.4700(2) 0.45575(11) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.39577(12) 0.5574(2) 0.49417(14) 0.0217(6) Uani 1 1 d . . . . .
C7 C 0.44772(12) 0.5244(3) 0.55303(14) 0.0239(6) Uani 1 1 d . . . . .
Br1 Br 0.50890(2) 0.64316(3) 0.60637(2) 0.03975(11) Uani 1 1 d . . . . .
C11 C 0.17647(12) 0.4908(2) 0.35502(14) 0.0228(6) Uani 1 1 d . . . . .
C12 C 0.15064(13) 0.5787(3) 0.38619(15) 0.0303(7) Uani 1 1 d . . . . .
H12 H 0.161214 0.578038 0.437069 0.036 Uiso 1 1 calc R U . . .
C13 C 0.10991(16) 0.6668(3) 0.34473(19) 0.0448(9) Uani 1 1 d . . . . .
H13 H 0.093336 0.727698 0.367045 0.054 Uiso 1 1 calc R U . . .
C14 C 0.09321(17) 0.6667(3) 0.27070(19) 0.0496(9) Uani 1 1 d . . . . .
H14 H 0.064202 0.726050 0.241757 0.059 Uiso 1 1 calc R U . . .
C15 C 0.11855(17) 0.5806(3) 0.23885(17) 0.0505(9) Uani 1 1 d . . . . .
H15 H 0.107318 0.581338 0.187871 0.061 Uiso 1 1 calc R U . . .
C16 C 0.16030(14) 0.4927(3) 0.28032(15) 0.0358(7) Uani 1 1 d . . . . .
H16 H 0.177885 0.433794 0.257904 0.043 Uiso 1 1 calc R U . . .
C21 C 0.22263(12) 0.2104(2) 0.33194(13) 0.0215(6) Uani 1 1 d . . . . .
C22 C 0.22207(14) 0.1840(3) 0.26328(14) 0.0296(6) Uani 1 1 d . . . . .
H22 H 0.244466 0.235173 0.242286 0.036 Uiso 1 1 calc R U . . .
C23 C 0.18876(15) 0.0829(3) 0.22553(16) 0.0379(8) Uani 1 1 d . . . . .
H23 H 0.187860 0.065888 0.178349 0.045 Uiso 1 1 calc R U . . .
C24 C 0.15721(14) 0.0076(3) 0.25577(17) 0.0392(8) Uani 1 1 d . . . . .
H24 H 0.135777 -0.063106 0.230299 0.047 Uiso 1 1 calc R U . . .
C25 C 0.15647(13) 0.0343(3) 0.32356(17) 0.0359(7) Uani 1 1 d . . . . .
H25 H 0.133560 -0.016794 0.343949 0.043 Uiso 1 1 calc R U . . .
C26 C 0.18906(12) 0.1351(3) 0.36139(15) 0.0263(6) Uani 1 1 d . . . . .
H26 H 0.188538 0.153131 0.407864 0.032 Uiso 1 1 calc R U . . .
C31 C 0.41302(12) 0.3115(2) 0.53817(14) 0.0232(6) Uani 1 1 d . . . . .
C32 C 0.42082(13) 0.1875(3) 0.56100(16) 0.0319(7) Uani 1 1 d . . . . .
H32 H 0.392422 0.126692 0.532661 0.038 Uiso 1 1 calc R U . . .
C33 C 0.46905(14) 0.1546(3) 0.62373(17) 0.0393(8) Uani 1 1 d . . . . .
H33 H 0.473641 0.071321 0.639191 0.047 Uiso 1 1 calc R U . . .
C34 C 0.51140(14) 0.2430(3) 0.66490(16) 0.0404(8) Uani 1 1 d . . . . .
H34 H 0.544472 0.219483 0.708638 0.048 Uiso 1 1 calc R U . . .
C35 C 0.50612(13) 0.3626(3) 0.64341(15) 0.0340(7) Uani 1 1 d . . . . .
H35 H 0.535815 0.421225 0.672083 0.041 Uiso 1 1 calc R U . . .
C36 C 0.45693(12) 0.4009(3) 0.57885(14) 0.0243(6) Uani 1 1 d . . . . .
C41 C 0.37570(13) 0.6842(2) 0.46729(14) 0.0233(6) Uani 1 1 d . . . . .
C42 C 0.41593(14) 0.7741(3) 0.45845(16) 0.0322(7) Uani 1 1 d . . . . .
H42 H 0.459781 0.757003 0.472100 0.039 Uiso 1 1 calc R U . . .
C43 C 0.39239(17) 0.8881(3) 0.42985(18) 0.0412(8) Uani 1 1 d . . . . .
H43 H 0.420234 0.948497 0.423942 0.049 Uiso 1 1 calc R U . . .
C44 C 0.32884(17) 0.9146(3) 0.40991(17) 0.0403(8) Uani 1 1 d . . . . .
H44 H 0.312905 0.992647 0.389983 0.048 Uiso 1 1 calc R U . . .
C45 C 0.28886(15) 0.8276(3) 0.41904(16) 0.0365(7) Uani 1 1 d . . . . .
H45 H 0.245178 0.845805 0.405845 0.044 Uiso 1 1 calc R U . . .
C46 C 0.31171(13) 0.7136(3) 0.44728(15) 0.0293(6) Uani 1 1 d . . . . .
H46 H 0.283430 0.654207 0.453203 0.035 Uiso 1 1 calc R 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
C1 O1 1.218(3) . ?
C1 C11 1.488(4) . ?
C1 C2 1.535(4) . ?
C2 N3 1.460(3) . ?
C2 C21 1.516(4) . ?
C2 H2 1.0000 . ?
N3 C4 1.375(3) . ?
N3 H3 0.83(3) . ?
C4 N5 1.312(3) . ?
C4 C31 1.444(3) . ?
N5 C6 1.375(3) . ?
C6 C7 1.367(4) . ?
C6 C41 1.489(4) . ?
C7 C36 1.426(4) . ?
C7 Br1 1.907(3) . ?
C11 C12 1.384(4) . ?
C11 C16 1.393(4) . ?
C12 C13 1.376(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.390(4) . ?
C21 C22 1.392(4) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.413(4) . ?
C31 C36 1.414(4) . ?
C32 C33 1.369(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.392(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.417(4) . ?
C35 H35 0.9500 . ?
C41 C42 1.394(4) . ?
C41 C46 1.396(4) . ?
C42 C43 1.387(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(4) . ?
C45 H45 0.9500 . ?
C46 H46 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
O1 C1 C11 120.3(2) . . ?
O1 C1 C2 119.9(2) . . ?
C11 C1 C2 119.8(2) . . ?
N3 C2 C21 109.3(2) . . ?
N3 C2 C1 111.6(2) . . ?
C21 C2 C1 110.7(2) . . ?
N3 C2 H2 108.4 . . ?
C21 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C4 N3 C2 118.8(2) . . ?
C4 N3 H3 114(2) . . ?
C2 N3 H3 114(2) . . ?
N5 C4 N3 117.2(2) . . ?
N5 C4 C31 123.1(2) . . ?
N3 C4 C31 119.8(2) . . ?
C4 N5 C6 120.5(2) . . ?
C7 C6 N5 120.3(2) . . ?
C7 C6 C41 127.1(2) . . ?
N5 C6 C41 112.4(2) . . ?
C6 C7 C36 121.4(2) . . ?
C6 C7 Br1 121.2(2) . . ?
C36 C7 Br1 117.31(19) . . ?
C12 C11 C16 118.7(3) . . ?
C12 C11 C1 118.0(2) . . ?
C16 C11 C1 123.3(2) . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 C2 120.8(2) . . ?
C22 C21 C2 120.0(2) . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C32 C31 C36 119.7(2) . . ?
C32 C31 C4 123.4(3) . . ?
C36 C31 C4 117.0(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 120.9(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 118.0(3) . . ?
C31 C36 C7 117.6(2) . . ?
C35 C36 C7 124.4(3) . . ?
C42 C41 C46 117.9(3) . . ?
C42 C41 C6 124.5(2) . . ?
C46 C41 C6 117.6(2) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.6(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 121.1(3) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?

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
O1 C1 C2 N3 -23.2(3) . . . . ?
C11 C1 C2 N3 157.4(2) . . . . ?
O1 C1 C2 C21 98.7(3) . . . . ?
C11 C1 C2 C21 -80.6(3) . . . . ?
C21 C2 N3 C4 175.8(2) . . . . ?
C1 C2 N3 C4 -61.5(3) . . . . ?
C2 N3 C4 N5 -7.3(4) . . . . ?
C2 N3 C4 C31 173.4(2) . . . . ?
N3 C4 N5 C6 -177.8(2) . . . . ?
C31 C4 N5 C6 1.5(4) . . . . ?
C4 N5 C6 C7 0.6(4) . . . . ?
C4 N5 C6 C41 -175.1(2) . . . . ?
N5 C6 C7 C36 -3.9(4) . . . . ?
C41 C6 C7 C36 171.2(2) . . . . ?
N5 C6 C7 Br1 178.87(18) . . . . ?
C41 C6 C7 Br1 -6.1(4) . . . . ?
O1 C1 C11 C12 13.4(4) . . . . ?
C2 C1 C11 C12 -167.2(2) . . . . ?
O1 C1 C11 C16 -167.0(3) . . . . ?
C2 C1 C11 C16 12.4(4) . . . . ?
C16 C11 C12 C13 -0.2(4) . . . . ?
C1 C11 C12 C13 179.4(3) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
C12 C13 C14 C15 -1.7(6) . . . . ?
C13 C14 C15 C16 0.7(6) . . . . ?
C14 C15 C16 C11 0.5(5) . . . . ?
C12 C11 C16 C15 -0.7(5) . . . . ?
C1 C11 C16 C15 179.7(3) . . . . ?
N3 C2 C21 C26 71.7(3) . . . . ?
C1 C2 C21 C26 -51.5(3) . . . . ?
N3 C2 C21 C22 -106.5(3) . . . . ?
C1 C2 C21 C22 130.3(2) . . . . ?
C26 C21 C22 C23 -0.6(4) . . . . ?
C2 C21 C22 C23 177.6(2) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C22 C23 C24 C25 2.3(4) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C22 C21 C26 C25 1.1(4) . . . . ?
C2 C21 C26 C25 -177.1(2) . . . . ?
N5 C4 C31 C32 177.9(3) . . . . ?
N3 C4 C31 C32 -2.8(4) . . . . ?
N5 C4 C31 C36 -0.4(4) . . . . ?
N3 C4 C31 C36 178.9(2) . . . . ?
C36 C31 C32 C33 2.7(4) . . . . ?
C4 C31 C32 C33 -175.6(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
C32 C31 C36 C35 -2.6(4) . . . . ?
C4 C31 C36 C35 175.8(2) . . . . ?
C32 C31 C36 C7 179.0(3) . . . . ?
C4 C31 C36 C7 -2.7(4) . . . . ?
C34 C35 C36 C31 1.0(4) . . . . ?
C34 C35 C36 C7 179.3(3) . . . . ?
C6 C7 C36 C31 4.8(4) . . . . ?
Br1 C7 C36 C31 -177.80(19) . . . . ?
C6 C7 C36 C35 -173.5(3) . . . . ?
Br1 C7 C36 C35 3.9(4) . . . . ?
C7 C6 C41 C42 46.9(4) . . . . ?
N5 C6 C41 C42 -137.7(3) . . . . ?
C7 C6 C41 C46 -135.4(3) . . . . ?
N5 C6 C41 C46 40.0(3) . . . . ?
C46 C41 C42 C43 -0.7(4) . . . . ?
C6 C41 C42 C43 177.0(3) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C43 C44 C45 C46 -0.7(5) . . . . ?
C44 C45 C46 C41 0.1(4) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
C6 C41 C46 C45 -177.3(2) . . . . ?

_refine_diff_density_max         1.036
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.076

