# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sba197
_database_code_depnum_ccdc_archive 'CCDC 2291859'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2023-08-30 deposited with the CCDC.	2024-02-02 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            'C23 H18 Br N3 O2'
_chemical_formula_weight         448.31

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           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                   7.8608(5)
_cell_length_b                   18.2829(12)
_cell_length_c                   13.4885(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.3335(12)
_cell_angle_gamma                90
_cell_volume                     1926.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6393
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      27.14

_exptl_crystal_description       brick
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    2.159
_shelx_estimated_absorpt_T_min   0.788
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7695
_exptl_absorpt_correction_T_max  0.8496
_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            21995
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.884
_diffrn_reflns_theta_max         29.272
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4871
_reflns_number_gt                3754
_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)+(0.0294P)²+0.8234P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4871
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0747
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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 0.11200(3) 0.00879(2) 0.64854(2) 0.03465(8) Uani 1 1 d . . . . .
N1 N 0.6439(2) 0.19509(8) 0.66315(12) 0.0221(3) Uani 1 1 d . . . . .
C2 C 0.5142(2) 0.23549(10) 0.61236(13) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.5651(2) 0.30586(10) 0.59871(13) 0.0188(4) Uani 1 1 d . . . . .
N4 N 0.48013(19) 0.36355(8) 0.54674(11) 0.0192(3) Uani 1 1 d . . . . .
C5 C 0.3808(2) 0.34236(10) 0.45398(14) 0.0219(4) Uani 1 1 d . . . . .
O6 O 0.22193(16) 0.30684(7) 0.47227(10) 0.0253(3) Uani 1 1 d . . . . .
C7 C 0.3232(3) 0.41200(11) 0.39782(14) 0.0260(4) Uani 1 1 d . . . . .
H7A H 0.425389 0.437633 0.378325 0.031 Uiso 1 1 calc R U . . .
H7B H 0.250592 0.398446 0.335892 0.031 Uiso 1 1 calc R U . . .
O8 O 0.23003(18) 0.46104(8) 0.45389(10) 0.0301(3) Uani 1 1 d . . . . .
C9 C 0.4838(3) 0.29605(11) 0.38871(15) 0.0292(5) Uani 1 1 d . . . . .
H9A H 0.595001 0.319219 0.383968 0.044 Uiso 1 1 calc R U . . .
H9B H 0.421465 0.291791 0.321911 0.044 Uiso 1 1 calc R U . . .
H9C H 0.501293 0.247245 0.418107 0.044 Uiso 1 1 calc R U . . .
N11 N 0.73295(19) 0.31052(8) 0.64125(11) 0.0181(3) Uani 1 1 d . . . . .
C12 C 0.7736(2) 0.24153(10) 0.68124(14) 0.0199(4) Uani 1 1 d . . . . .
C13 C 0.9388(2) 0.23228(11) 0.73314(14) 0.0248(4) Uani 1 1 d . . . . .
H13 H 0.971465 0.186565 0.762879 0.030 Uiso 1 1 calc R U . . .
C14 C 1.0500(3) 0.28915(11) 0.74004(15) 0.0268(4) Uani 1 1 d . . . . .
H14 H 1.161130 0.282794 0.774440 0.032 Uiso 1 1 calc R U . . .
C15 C 1.0032(2) 0.35825(11) 0.69668(15) 0.0259(4) Uani 1 1 d . . . . .
H15 H 1.083253 0.397374 0.702115 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8452(2) 0.36845(10) 0.64770(14) 0.0226(4) Uani 1 1 d . . . . .
H16 H 0.812696 0.414386 0.618592 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2865(2) 0.46699(10) 0.55378(14) 0.0231(4) Uani 1 1 d . . . . .
C22 C 0.4039(2) 0.41829(9) 0.60248(13) 0.0191(4) Uani 1 1 d . . . . .
C23 C 0.4415(2) 0.42425(10) 0.70557(14) 0.0224(4) Uani 1 1 d . . . . .
H23 H 0.519207 0.390522 0.739599 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3683(3) 0.47825(11) 0.76017(15) 0.0254(4) Uani 1 1 d . . . . .
C25 C 0.2580(3) 0.52787(11) 0.70870(16) 0.0300(5) Uani 1 1 d . . . . .
H25 H 0.210781 0.566487 0.744046 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2157(3) 0.52201(10) 0.60691(16) 0.0282(4) Uani 1 1 d . . . . .
H26 H 0.137890 0.555808 0.573135 0.034 Uiso 1 1 calc R U . . .
C28 C 0.3998(3) 0.47901(13) 0.87270(16) 0.0373(5) Uani 1 1 d . . . . .
H28A H 0.377779 0.528161 0.897311 0.056 Uiso 1 1 calc R U . . .
H28B H 0.518950 0.465433 0.893690 0.056 Uiso 1 1 calc R U . . .
H28C H 0.323115 0.443932 0.900084 0.056 Uiso 1 1 calc R U . . .
C31 C 0.2162(2) 0.23860(10) 0.51592(13) 0.0216(4) Uani 1 1 d . . . . .
C32 C 0.3455(2) 0.20413(10) 0.57979(13) 0.0201(4) Uani 1 1 d . . . . .
C33 C 0.3101(2) 0.13455(10) 0.61712(14) 0.0226(4) Uani 1 1 d . . . . .
H33 H 0.396142 0.109531 0.659064 0.027 Uiso 1 1 calc R U . . .
C34 C 0.1530(3) 0.10226(10) 0.59380(14) 0.0252(4) Uani 1 1 d . . . . .
C35 C 0.0242(3) 0.13692(11) 0.53302(15) 0.0286(5) Uani 1 1 d . . . . .
H35 H -0.084660 0.114529 0.518213 0.034 Uiso 1 1 calc R U . . .
C36 C 0.0573(3) 0.20470(11) 0.49435(14) 0.0270(4) Uani 1 1 d . . . . .
H36 H -0.029958 0.228802 0.452150 0.032 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
Br1 C34 1.9030(19) . ?
N1 C12 1.329(2) . ?
N1 C2 1.379(2) . ?
C2 C3 1.366(2) . ?
C2 C32 1.467(3) . ?
C3 N11 1.382(2) . ?
C3 N4 1.395(2) . ?
N4 C22 1.423(2) . ?
N4 C5 1.452(2) . ?
C5 O6 1.453(2) . ?
C5 C9 1.518(3) . ?
C5 C7 1.525(3) . ?
O6 C31 1.382(2) . ?
C7 O8 1.427(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 C21 1.376(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N11 C16 1.375(2) . ?
N11 C12 1.395(2) . ?
C12 C13 1.416(3) . ?
C13 C14 1.355(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.423(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.354(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C26 1.387(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.394(3) . ?
C23 C24 1.393(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 C28 1.511(3) . ?
C25 C26 1.381(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C36 1.396(3) . ?
C31 C32 1.407(3) . ?
C32 C33 1.407(2) . ?
C33 C34 1.374(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(3) . ?
C35 C36 1.380(3) . ?
C35 H35 0.9500 . ?
C36 H36 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
C12 N1 C2 105.02(15) . . ?
C3 C2 N1 111.12(16) . . ?
C3 C2 C32 126.59(17) . . ?
N1 C2 C32 122.29(16) . . ?
C2 C3 N11 106.40(16) . . ?
C2 C3 N4 130.45(17) . . ?
N11 C3 N4 122.97(16) . . ?
C3 N4 C22 118.19(15) . . ?
C3 N4 C5 114.39(14) . . ?
C22 N4 C5 115.16(14) . . ?
N4 C5 O6 111.31(14) . . ?
N4 C5 C9 112.23(16) . . ?
O6 C5 C9 111.87(15) . . ?
N4 C5 C7 107.88(15) . . ?
O6 C5 C7 104.12(15) . . ?
C9 C5 C7 109.01(16) . . ?
C31 O6 C5 123.00(15) . . ?
O8 C7 C5 113.78(15) . . ?
O8 C7 H7A 108.8 . . ?
C5 C7 H7A 108.8 . . ?
O8 C7 H7B 108.8 . . ?
C5 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C21 O8 C7 116.10(15) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C16 N11 C3 130.55(15) . . ?
C16 N11 C12 123.64(15) . . ?
C3 N11 C12 105.81(14) . . ?
N1 C12 N11 111.62(16) . . ?
N1 C12 C13 131.13(17) . . ?
N11 C12 C13 117.25(16) . . ?
C14 C13 C12 119.45(18) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 121.17(18) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 120.28(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 N11 118.19(17) . . ?
C15 C16 H16 120.9 . . ?
N11 C16 H16 120.9 . . ?
O8 C21 C26 117.34(17) . . ?
O8 C21 C22 122.44(17) . . ?
C26 C21 C22 120.16(18) . . ?
C21 C22 C23 118.48(17) . . ?
C21 C22 N4 119.73(16) . . ?
C23 C22 N4 121.79(16) . . ?
C24 C23 C22 121.90(18) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 118.07(18) . . ?
C25 C24 C28 121.39(18) . . ?
C23 C24 C28 120.41(19) . . ?
C26 C25 C24 121.02(19) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C21 120.27(19) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C31 C36 112.47(17) . . ?
O6 C31 C32 127.60(16) . . ?
C36 C31 C32 119.86(17) . . ?
C31 C32 C33 117.80(17) . . ?
C31 C32 C2 125.20(16) . . ?
C33 C32 C2 116.99(17) . . ?
C34 C33 C32 120.98(18) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 121.27(18) . . ?
C33 C34 Br1 118.91(15) . . ?
C35 C34 Br1 119.81(14) . . ?
C36 C35 C34 118.63(18) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C35 C36 C31 121.42(19) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?

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
C12 N1 C2 C3 0.6(2) . . . . ?
C12 N1 C2 C32 -178.91(16) . . . . ?
N1 C2 C3 N11 0.5(2) . . . . ?
C32 C2 C3 N11 -179.96(16) . . . . ?
N1 C2 C3 N4 175.68(18) . . . . ?
C32 C2 C3 N4 -4.8(3) . . . . ?
C2 C3 N4 C22 101.9(2) . . . . ?
N11 C3 N4 C22 -83.7(2) . . . . ?
C2 C3 N4 C5 -38.7(3) . . . . ?
N11 C3 N4 C5 135.72(17) . . . . ?
C3 N4 C5 O6 76.34(19) . . . . ?
C22 N4 C5 O6 -65.48(19) . . . . ?
C3 N4 C5 C9 -49.9(2) . . . . ?
C22 N4 C5 C9 168.26(15) . . . . ?
C3 N4 C5 C7 -170.02(15) . . . . ?
C22 N4 C5 C7 48.1(2) . . . . ?
N4 C5 O6 C31 -68.7(2) . . . . ?
C9 C5 O6 C31 57.8(2) . . . . ?
C7 C5 O6 C31 175.37(15) . . . . ?
N4 C5 C7 O8 -55.8(2) . . . . ?
O6 C5 C7 O8 62.56(19) . . . . ?
C9 C5 C7 O8 -177.91(16) . . . . ?
C5 C7 O8 C21 38.4(2) . . . . ?
C2 C3 N11 C16 179.40(18) . . . . ?
N4 C3 N11 C16 3.8(3) . . . . ?
C2 C3 N11 C12 -1.42(19) . . . . ?
N4 C3 N11 C12 -177.01(16) . . . . ?
C2 N1 C12 N11 -1.6(2) . . . . ?
C2 N1 C12 C13 178.0(2) . . . . ?
C16 N11 C12 N1 -178.84(16) . . . . ?
C3 N11 C12 N1 1.9(2) . . . . ?
C16 N11 C12 C13 1.6(3) . . . . ?
C3 N11 C12 C13 -177.68(16) . . . . ?
N1 C12 C13 C14 179.17(19) . . . . ?
N11 C12 C13 C14 -1.3(3) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 N11 -0.1(3) . . . . ?
C3 N11 C16 C15 178.20(18) . . . . ?
C12 N11 C16 C15 -0.9(3) . . . . ?
C7 O8 C21 C26 170.44(17) . . . . ?
C7 O8 C21 C22 -12.5(3) . . . . ?
O8 C21 C22 C23 -173.96(17) . . . . ?
C26 C21 C22 C23 3.0(3) . . . . ?
O8 C21 C22 N4 5.2(3) . . . . ?
C26 C21 C22 N4 -177.89(17) . . . . ?
C3 N4 C22 C21 -165.48(16) . . . . ?
C5 N4 C22 C21 -25.2(2) . . . . ?
C3 N4 C22 C23 13.6(2) . . . . ?
C5 N4 C22 C23 153.94(16) . . . . ?
C21 C22 C23 C24 -1.5(3) . . . . ?
N4 C22 C23 C24 179.34(17) . . . . ?
C22 C23 C24 C25 -1.3(3) . . . . ?
C22 C23 C24 C28 174.59(18) . . . . ?
C23 C24 C25 C26 2.9(3) . . . . ?
C28 C24 C25 C26 -173.03(19) . . . . ?
C24 C25 C26 C21 -1.5(3) . . . . ?
O8 C21 C26 C25 175.56(17) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
C5 O6 C31 C36 -158.52(16) . . . . ?
C5 O6 C31 C32 24.6(3) . . . . ?
O6 C31 C32 C33 178.88(17) . . . . ?
C36 C31 C32 C33 2.2(3) . . . . ?
O6 C31 C32 C2 0.0(3) . . . . ?
C36 C31 C32 C2 -176.70(17) . . . . ?
C3 C2 C32 C31 10.1(3) . . . . ?
N1 C2 C32 C31 -170.44(17) . . . . ?
C3 C2 C32 C33 -168.74(18) . . . . ?
N1 C2 C32 C33 10.7(3) . . . . ?
C31 C32 C33 C34 -1.6(3) . . . . ?
C2 C32 C33 C34 177.38(17) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
C32 C33 C34 Br1 -178.94(14) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
Br1 C34 C35 C36 179.95(15) . . . . ?
C34 C35 C36 C31 -0.5(3) . . . . ?
O6 C31 C36 C35 -178.38(17) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?

_refine_diff_density_max         0.345
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.060


####################################################################### 
# 
# 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_sba189
_database_code_depnum_ccdc_archive 'CCDC 2291860'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2023-08-30 deposited with the CCDC.	2024-02-02 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            'C23 H18 Br N3 O'
_chemical_formula_weight         432.31

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   9.9612(7)
_cell_length_b                   15.0034(9)
_cell_length_c                   13.3232(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.6334(18)
_cell_angle_gamma                90
_cell_volume                     1963.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3726
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.70

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    2.112
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7732
_exptl_absorpt_correction_T_max  0.8496
_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            19708
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3870
_reflns_number_gt                2502
_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)+(0.0363P)²+1.6306P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3870
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_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 0.45120(4) 0.50015(3) 0.18176(3) 0.06095(16) Uani 1 1 d . . . . .
N1 N 0.4394(2) 0.31704(16) 0.31481(19) 0.0300(6) Uani 1 1 d . . . . .
C2 C 0.5689(3) 0.35075(19) 0.3440(2) 0.0250(7) Uani 1 1 d . . . . .
C3 C 0.6648(3) 0.28731(18) 0.3387(2) 0.0244(6) Uani 1 1 d . . . . .
N4 N 0.8072(2) 0.29024(15) 0.35783(18) 0.0260(6) Uani 1 1 d . . . . .
C5 C 0.8246(4) 0.2153(2) 0.5192(3) 0.0512(10) Uani 1 1 d . . . . .
H5A H 0.730770 0.199996 0.504682 0.061 Uiso 1 1 calc R U . . .
H5B H 0.878193 0.197471 0.581745 0.061 Uiso 1 1 calc R U . . .
C6 C 0.8806(3) 0.2615(2) 0.4522(2) 0.0330(7) Uani 1 1 d . . . . .
C7 C 1.0225(3) 0.2959(3) 0.4717(3) 0.0492(10) Uani 1 1 d . . . . .
H7A H 1.020788 0.360313 0.487417 0.059 Uiso 1 1 calc R U . . .
H7B H 1.073618 0.265271 0.532038 0.059 Uiso 1 1 calc R U . . .
O8 O 1.0918(2) 0.28320(14) 0.38778(18) 0.0401(6) Uani 1 1 d . . . . .
C11 C 1.0211(3) 0.31682(19) 0.2981(2) 0.0288(7) Uani 1 1 d . . . . .
C12 C 0.8790(3) 0.31988(18) 0.2811(2) 0.0240(6) Uani 1 1 d . . . . .
C13 C 0.8112(3) 0.3502(2) 0.1880(2) 0.0310(7) Uani 1 1 d . . . . .
H13 H 0.714529 0.352570 0.175702 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8832(3) 0.3775(2) 0.1119(2) 0.0379(8) Uani 1 1 d . . . . .
C15 C 1.0230(4) 0.3742(2) 0.1313(3) 0.0431(9) Uani 1 1 d . . . . .
H15 H 1.072892 0.392536 0.080027 0.052 Uiso 1 1 calc R U . . .
C16 C 1.0919(3) 0.3448(2) 0.2232(3) 0.0386(8) Uani 1 1 d . . . . .
H16 H 1.188627 0.343829 0.235304 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8052(4) 0.4121(3) 0.0122(3) 0.0628(12) Uani 1 1 d . . . . .
H18A H 0.869263 0.427361 -0.033477 0.094 Uiso 1 1 calc R U . . .
H18B H 0.753656 0.465357 0.025103 0.094 Uiso 1 1 calc R U . . .
H18C H 0.742198 0.366090 -0.019465 0.094 Uiso 1 1 calc R U . . .
C21 C 0.5443(3) 0.5167(2) 0.3167(2) 0.0330(8) Uani 1 1 d . . . . .
C22 C 0.5936(3) 0.44431(18) 0.3768(2) 0.0260(7) Uani 1 1 d . . . . .
C23 C 0.6686(3) 0.4628(2) 0.4723(3) 0.0351(8) Uani 1 1 d . . . . .
H23 H 0.705996 0.414868 0.514580 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6899(3) 0.5492(2) 0.5069(3) 0.0431(9) Uani 1 1 d . . . . .
H24 H 0.741916 0.560108 0.572240 0.052 Uiso 1 1 calc R U . . .
C25 C 0.6366(3) 0.6193(2) 0.4475(3) 0.0412(8) Uani 1 1 d . . . . .
H25 H 0.649338 0.678584 0.472347 0.049 Uiso 1 1 calc R U . . .
C26 C 0.5641(3) 0.6037(2) 0.3514(3) 0.0390(8) Uani 1 1 d . . . . .
H26 H 0.528161 0.652071 0.309319 0.047 Uiso 1 1 calc R U . . .
N31 N 0.5949(2) 0.21075(15) 0.30261(18) 0.0260(6) Uani 1 1 d . . . . .
C32 C 0.4573(3) 0.2324(2) 0.2907(2) 0.0286(7) Uani 1 1 d . . . . .
C33 C 0.3616(3) 0.1652(2) 0.2565(2) 0.0390(8) Uani 1 1 d . . . . .
H33 H 0.266815 0.176804 0.250037 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4063(4) 0.0842(2) 0.2329(3) 0.0437(9) Uani 1 1 d . . . . .
H34 H 0.342141 0.038670 0.210018 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5470(4) 0.0660(2) 0.2419(3) 0.0431(9) Uani 1 1 d . . . . .
H35 H 0.576233 0.009374 0.222088 0.052 Uiso 1 1 calc R U . . .
C36 C 0.6401(3) 0.1283(2) 0.2782(2) 0.0364(8) Uani 1 1 d . . . . .
H36 H 0.734743 0.115438 0.286709 0.044 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
Br1 C21 1.897(3) . ?
N1 C32 1.329(4) . ?
N1 C2 1.380(3) . ?
C2 C3 1.358(4) . ?
C2 C22 1.478(4) . ?
C3 N31 1.387(3) . ?
C3 N4 1.399(3) . ?
N4 C6 1.411(4) . ?
N4 C12 1.413(4) . ?
C5 C6 1.325(4) . ?
C5 H5A 0.9500 . ?
C5 H5B 0.9500 . ?
C6 C7 1.486(4) . ?
C7 O8 1.421(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O8 C11 1.377(4) . ?
C11 C16 1.380(4) . ?
C11 C12 1.397(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(5) . ?
C14 C18 1.514(5) . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C26 1.387(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.391(4) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N31 C36 1.374(4) . ?
N31 C32 1.392(4) . ?
C32 C33 1.410(4) . ?
C33 C34 1.349(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.413(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.348(4) . ?
C35 H35 0.9500 . ?
C36 H36 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
C32 N1 C2 105.2(2) . . ?
C3 C2 N1 111.1(2) . . ?
C3 C2 C22 126.7(2) . . ?
N1 C2 C22 122.2(2) . . ?
C2 C3 N31 106.4(2) . . ?
C2 C3 N4 132.0(3) . . ?
N31 C3 N4 121.6(2) . . ?
C3 N4 C6 120.7(2) . . ?
C3 N4 C12 119.9(2) . . ?
C6 N4 C12 119.4(2) . . ?
C6 C5 H5A 120.0 . . ?
C6 C5 H5B 120.0 . . ?
H5A C5 H5B 120.0 . . ?
C5 C6 N4 123.1(3) . . ?
C5 C6 C7 124.0(3) . . ?
N4 C6 C7 112.7(3) . . ?
O8 C7 C6 112.9(3) . . ?
O8 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
O8 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C11 O8 C7 112.8(2) . . ?
O8 C11 C16 119.3(3) . . ?
O8 C11 C12 120.7(3) . . ?
C16 C11 C12 120.0(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 N4 121.4(3) . . ?
C11 C12 N4 119.6(3) . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 C18 122.1(3) . . ?
C13 C14 C18 119.1(3) . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C21 C22 121.8(3) . . ?
C26 C21 Br1 117.3(2) . . ?
C22 C21 Br1 120.9(2) . . ?
C21 C22 C23 117.1(3) . . ?
C21 C22 C2 123.2(3) . . ?
C23 C22 C2 119.8(3) . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
C36 N31 C3 131.5(3) . . ?
C36 N31 C32 122.6(2) . . ?
C3 N31 C32 105.9(2) . . ?
N1 C32 N31 111.4(2) . . ?
N1 C32 C33 130.6(3) . . ?
N31 C32 C33 118.0(3) . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 N31 118.4(3) . . ?
C35 C36 H36 120.8 . . ?
N31 C36 H36 120.8 . . ?

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
C32 N1 C2 C3 -0.6(3) . . . . ?
C32 N1 C2 C22 179.8(3) . . . . ?
N1 C2 C3 N31 1.4(3) . . . . ?
C22 C2 C3 N31 -179.0(3) . . . . ?
N1 C2 C3 N4 178.1(3) . . . . ?
C22 C2 C3 N4 -2.3(5) . . . . ?
C2 C3 N4 C6 98.1(4) . . . . ?
N31 C3 N4 C6 -85.6(3) . . . . ?
C2 C3 N4 C12 -83.7(4) . . . . ?
N31 C3 N4 C12 92.6(3) . . . . ?
C3 N4 C6 C5 13.4(5) . . . . ?
C12 N4 C6 C5 -164.9(3) . . . . ?
C3 N4 C6 C7 -161.3(3) . . . . ?
C12 N4 C6 C7 20.4(4) . . . . ?
C5 C6 C7 O8 136.8(3) . . . . ?
N4 C6 C7 O8 -48.6(4) . . . . ?
C6 C7 O8 C11 53.2(4) . . . . ?
C7 O8 C11 C16 152.3(3) . . . . ?
C7 O8 C11 C12 -29.9(4) . . . . ?
O8 C11 C12 C13 -177.0(3) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
O8 C11 C12 N4 1.6(4) . . . . ?
C16 C11 C12 N4 179.4(3) . . . . ?
C3 N4 C12 C13 2.9(4) . . . . ?
C6 N4 C12 C13 -178.8(3) . . . . ?
C3 N4 C12 C11 -175.6(3) . . . . ?
C6 N4 C12 C11 2.7(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
N4 C12 C13 C14 -178.5(3) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C12 C13 C14 C18 -178.6(3) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C18 C14 C15 C16 178.2(3) . . . . ?
C14 C15 C16 C11 0.8(5) . . . . ?
O8 C11 C16 C15 176.6(3) . . . . ?
C12 C11 C16 C15 -1.2(5) . . . . ?
C26 C21 C22 C23 -2.4(4) . . . . ?
Br1 C21 C22 C23 175.7(2) . . . . ?
C26 C21 C22 C2 177.2(3) . . . . ?
Br1 C21 C22 C2 -4.7(4) . . . . ?
C3 C2 C22 C21 123.9(3) . . . . ?
N1 C2 C22 C21 -56.5(4) . . . . ?
C3 C2 C22 C23 -56.5(4) . . . . ?
N1 C2 C22 C23 123.1(3) . . . . ?
C21 C22 C23 C24 1.7(4) . . . . ?
C2 C22 C23 C24 -177.8(3) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C24 C25 C26 C21 1.1(5) . . . . ?
C22 C21 C26 C25 1.1(5) . . . . ?
Br1 C21 C26 C25 -177.2(2) . . . . ?
C2 C3 N31 C36 176.6(3) . . . . ?
N4 C3 N31 C36 -0.5(5) . . . . ?
C2 C3 N31 C32 -1.7(3) . . . . ?
N4 C3 N31 C32 -178.8(2) . . . . ?
C2 N1 C32 N31 -0.6(3) . . . . ?
C2 N1 C32 C33 179.5(3) . . . . ?
C36 N31 C32 N1 -177.0(3) . . . . ?
C3 N31 C32 N1 1.4(3) . . . . ?
C36 N31 C32 C33 2.9(4) . . . . ?
C3 N31 C32 C33 -178.6(3) . . . . ?
N1 C32 C33 C34 177.4(3) . . . . ?
N31 C32 C33 C34 -2.6(5) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 2.8(5) . . . . ?
C34 C35 C36 N31 -2.4(5) . . . . ?
C3 N31 C36 C35 -178.4(3) . . . . ?
C32 N31 C36 C35 -0.4(4) . . . . ?

_refine_diff_density_max         0.314
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.060



#==========================================================================

