# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Hexagonal
_database_code_depnum_ccdc_archive 'CCDC 2061461'
loop_
_audit_author_name
_audit_author_address
'Wenpeng Ye'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 Br2 N2'
_chemical_formula_weight         566.26

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'
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                   8.4373(15)
_cell_length_b                   8.8696(18)
_cell_length_c                   15.702(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.385(5)
_cell_angle_gamma                90
_cell_volume                     1159.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3664
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.56

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.741
_exptl_crystal_size_mid          0.394
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    3.519
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.207
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10201
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.582
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2907
_reflns_number_gt                2040
_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 SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0508P)²+1.0310P] 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         2907
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 -0.06944(5) 0.83025(4) 0.41068(3) 0.05400(16) Uani 1 1 d . . . . .
C1 C 0.3167(4) 0.2433(3) 0.4346(2) 0.0344(7) Uani 1 1 d . . . . .
C2 C 0.4301(4) 0.3018(4) 0.4992(2) 0.0435(8) Uani 1 1 d . . . . .
H2 H 0.4041 0.3762 0.5364 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5844(4) 0.2448(5) 0.5063(3) 0.0537(9) Uani 1 1 d . . . . .
H3 H 0.6638 0.2806 0.5497 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6231(5) 0.1352(5) 0.4500(3) 0.0592(11) Uani 1 1 d . . . . .
H4 H 0.7282 0.1000 0.4560 0.071 Uiso 1 1 calc R U . . .
C5 C 0.5103(4) 0.0782(4) 0.3860(3) 0.0520(10) Uani 1 1 d . . . . .
H5 H 0.5382 0.0048 0.3488 0.062 Uiso 1 1 calc R U . . .
C6 C 0.3520(4) 0.1312(3) 0.3768(2) 0.0385(7) Uani 1 1 d . . . . .
C7 C 0.2055(4) 0.0986(4) 0.3200(2) 0.0383(7) Uani 1 1 d . . . . .
C8 C 0.1623(5) -0.0034(4) 0.2527(2) 0.0499(9) Uani 1 1 d . . . . .
H8 H 0.2387 -0.0676 0.2360 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0058(6) -0.0082(5) 0.2114(2) 0.0597(11) Uani 1 1 d . . . . .
H9 H -0.0231 -0.0764 0.1666 0.072 Uiso 1 1 calc R U . . .
C10 C -0.1102(5) 0.0869(5) 0.2353(2) 0.0549(9) Uani 1 1 d . . . . .
H10 H -0.2152 0.0818 0.2061 0.066 Uiso 1 1 calc R U . . .
C11 C -0.0712(4) 0.1897(4) 0.3024(2) 0.0435(8) Uani 1 1 d . . . . .
H11 H -0.1483 0.2536 0.3187 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0849(4) 0.1934(3) 0.34345(19) 0.0340(7) Uani 1 1 d . . . . .
C13 C 0.0744(3) 0.3902(3) 0.45694(19) 0.0310(6) Uani 1 1 d . . . . .
C14 C 0.0407(4) 0.5301(3) 0.42050(19) 0.0335(6) Uani 1 1 d . . . . .
H14 H 0.0681 0.5512 0.3667 0.040 Uiso 1 1 calc R U . . .
C15 C -0.0332(4) 0.6394(3) 0.4628(2) 0.0320(6) Uani 1 1 d . . . . .
N1 N 0.1546(3) 0.2811(3) 0.41319(17) 0.0354(6) 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 C15 1.883(3) . ?
C1 C2 1.377(5) . ?
C1 N1 1.395(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.385(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.431(5) . ?
C7 C8 1.392(5) . ?
C7 C12 1.415(4) . ?
C8 C9 1.374(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.393(4) . ?
C13 C14 1.377(4) . ?
C13 C15 1.386(4) 3_566 ?
C13 N1 1.420(4) . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 C13 1.386(4) 3_566 ?

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 N1 128.5(3) . . ?
C2 C1 C6 123.1(3) . . ?
N1 C1 C6 108.4(3) . . ?
C1 C2 C3 116.9(3) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 135.1(3) . . ?
C1 C6 C7 107.0(3) . . ?
C8 C7 C12 118.2(3) . . ?
C8 C7 C6 134.2(3) . . ?
C12 C7 C6 107.6(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.3(4) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 N1 129.3(3) . . ?
C11 C12 C7 122.7(3) . . ?
N1 C12 C7 107.9(3) . . ?
C14 C13 C15 118.9(3) . 3_566 ?
C14 C13 N1 119.7(3) . . ?
C15 C13 N1 121.4(3) 3_566 . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C13 120.3(3) . 3_566 ?
C14 C15 Br1 118.5(2) . . ?
C13 C15 Br1 121.2(2) 3_566 . ?
C12 N1 C1 109.1(2) . . ?
C12 N1 C13 126.0(3) . . ?
C1 N1 C13 124.9(3) . . ?

_refine_diff_density_max         1.265
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.077



####################################################################### 
# 
# 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_Rectangular
_database_code_depnum_ccdc_archive 'CCDC 2061462'
loop_
_audit_author_name
_audit_author_address
'Wenpeng Ye'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 Br2 N2'
_chemical_formula_weight         566.26

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'

_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                   8.462(3)
_cell_length_b                   8.889(3)
_cell_length_c                   15.712(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.317(9)
_cell_angle_gamma                90
_cell_volume                     1166.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    4419
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.51

_exptl_crystal_description       rectangular
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    3.496
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.449
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12336
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.576
_diffrn_reflns_theta_max         31.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3938
_reflns_number_gt                2492
_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 SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0656P)²+0.6146P] 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         3919
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.06947(4) 0.33036(3) 0.58930(2) 0.05506(14) Uani 1 1 d . . . . .
C1 C 0.0846(3) 0.3066(3) 0.34352(17) 0.0363(5) Uani 1 1 d . . . . .
C2 C -0.0717(4) 0.3107(3) 0.3021(2) 0.0455(7) Uani 1 1 d . . . . .
H2 H -0.1488 0.2470 0.3183 0.055 Uiso 1 1 calc R U . . .
C3 C -0.1101(5) 0.4131(4) 0.2353(2) 0.0564(8) Uani 1 1 d . . . . .
H3 H -0.2147 0.4180 0.2060 0.068 Uiso 1 1 calc R U . . .
C4 C 0.0057(5) 0.5086(4) 0.2114(2) 0.0602(9) Uani 1 1 d . . . . .
H4 H -0.0232 0.5773 0.1670 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1624(4) 0.5031(3) 0.2526(2) 0.0512(8) Uani 1 1 d . . . . .
H5 H 0.2389 0.5667 0.2357 0.061 Uiso 1 1 calc R U . . .
C6 C 0.2045(4) 0.4015(3) 0.31957(19) 0.0408(6) Uani 1 1 d . . . . .
C7 C 0.3519(4) 0.3686(3) 0.3769(2) 0.0409(6) Uani 1 1 d . . . . .
C8 C 0.5101(4) 0.4220(4) 0.3859(2) 0.0542(9) Uani 1 1 d . . . . .
H8 H 0.5376 0.4957 0.3489 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6238(4) 0.3640(4) 0.4502(3) 0.0593(9) Uani 1 1 d . . . . .
H9 H 0.7288 0.3984 0.4560 0.071 Uiso 1 1 calc R U . . .
C10 C 0.5843(4) 0.2548(4) 0.5065(2) 0.0555(8) Uani 1 1 d . . . . .
H10 H 0.6631 0.2190 0.5500 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4300(3) 0.1979(3) 0.4993(2) 0.0452(7) Uani 1 1 d . . . . .
H11 H 0.4040 0.1237 0.5364 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3167(3) 0.2565(3) 0.43467(18) 0.0361(5) Uani 1 1 d . . . . .
C13 C 0.0747(3) 0.1103(3) 0.45730(16) 0.0312(5) Uani 1 1 d . . . . .
C14 C 0.0331(3) 0.1394(3) 0.53725(18) 0.0336(5) Uani 1 1 d . . . . .
C15 C -0.0403(3) 0.0302(3) 0.57995(17) 0.0344(5) Uani 1 1 d . . . . .
H15 H -0.0669 0.0510 0.6339 0.041 Uiso 1 1 calc R U . . .
N1 N 0.1544(3) 0.2188(3) 0.41296(15) 0.0370(5) 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 C14 1.888(2) . ?
C1 C2 1.377(4) . ?
C1 N1 1.393(3) . ?
C1 C6 1.417(4) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.445(5) . ?
C7 C8 1.406(4) . ?
C7 C12 1.412(4) . ?
C8 C9 1.378(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 N1 1.401(3) . ?
C13 C14 1.383(4) . ?
C13 C15 1.390(3) 3_556 ?
C13 N1 1.422(3) . ?
C14 C15 1.383(3) . ?
C15 C13 1.390(3) 3_556 ?
C15 H15 0.9300 . ?

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 N1 129.6(2) . . ?
C2 C1 C6 122.2(3) . . ?
N1 C1 C6 108.1(2) . . ?
C1 C2 C3 117.7(3) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.8(3) . . ?
C5 C6 C7 133.9(3) . . ?
C1 C6 C7 107.3(2) . . ?
C8 C7 C12 118.0(3) . . ?
C8 C7 C6 134.9(3) . . ?
C12 C7 C6 107.0(2) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 H11 121.5 . . ?
C10 C11 H11 121.5 . . ?
C11 C12 N1 128.7(2) . . ?
C11 C12 C7 123.1(3) . . ?
N1 C12 C7 108.2(2) . . ?
C14 C13 C15 118.9(2) . 3_556 ?
C14 C13 N1 122.0(2) . . ?
C15 C13 N1 119.1(2) 3_556 . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 Br1 118.4(2) . . ?
C13 C14 Br1 120.91(18) . . ?
C14 C15 C13 120.4(2) . 3_556 ?
C14 C15 H15 119.8 . . ?
C13 C15 H15 119.8 3_556 . ?
C1 N1 C12 109.3(2) . . ?
C1 N1 C13 126.1(2) . . ?
C12 N1 C13 124.5(2) . . ?

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
N1 C1 C2 C3 178.3(3) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C7 -178.1(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
N1 C1 C6 C5 -178.4(2) . . . . ?
C2 C1 C6 C7 179.2(3) . . . . ?
N1 C1 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 -2.4(6) . . . . ?
C1 C6 C7 C8 179.4(3) . . . . ?
C5 C6 C7 C12 177.4(3) . . . . ?
C1 C6 C7 C12 -0.9(3) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
C6 C7 C8 C9 179.6(3) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C9 C10 C11 1.2(5) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C10 C11 C12 N1 179.4(3) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C8 C7 C12 C11 0.2(4) . . . . ?
C6 C7 C12 C11 -179.6(3) . . . . ?
C8 C7 C12 N1 -179.0(2) . . . . ?
C6 C7 C12 N1 1.2(3) . . . . ?
C15 C13 C14 C15 0.6(4) 3_556 . . . ?
N1 C13 C14 C15 -178.2(2) . . . . ?
C15 C13 C14 Br1 -177.68(19) 3_556 . . . ?
N1 C13 C14 Br1 3.6(4) . . . . ?
C13 C14 C15 C13 -0.6(4) . . . 3_556 ?
Br1 C14 C15 C13 177.71(19) . . . 3_556 ?
C2 C1 N1 C12 -178.4(3) . . . . ?
C6 C1 N1 C12 0.6(3) . . . . ?
C2 C1 N1 C13 0.0(5) . . . . ?
C6 C1 N1 C13 178.9(2) . . . . ?
C11 C12 N1 C1 179.8(3) . . . . ?
C7 C12 N1 C1 -1.1(3) . . . . ?
C11 C12 N1 C13 1.3(4) . . . . ?
C7 C12 N1 C13 -179.5(2) . . . . ?
C14 C13 N1 C1 -103.2(3) . . . . ?
C15 C13 N1 C1 78.0(3) 3_556 . . . ?
C14 C13 N1 C12 74.9(4) . . . . ?
C15 C13 N1 C12 -103.8(3) 3_556 . . . ?

_refine_diff_density_max         1.538
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_Rhomboid
_database_code_depnum_ccdc_archive 'CCDC 2061463'
loop_
_audit_author_name
_audit_author_address
'Wenpeng Ye'
;Nanjing Tech University
China
;
_audit_update_record             
;
2021-05-11 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H18 Br2 N2'
_chemical_formula_weight         566.26

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'

_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                   8.710(3)
_cell_length_b                   17.149(5)
_cell_length_c                   8.657(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.339(5)
_cell_angle_gamma                90
_cell_volume                     1158.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    3428
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.07

_exptl_crystal_description       rhomboid
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.055
_exptl_absorpt_coefficient_mu    3.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.373
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      299(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7983
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.187
_diffrn_reflns_theta_max         28.257
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2885
_reflns_number_gt                2211
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+1.0495P] 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         2885
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_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 0.06786(6) 0.18771(2) 0.54219(7) 0.06767(18) Uani 1 1 d . . . . .
C1 C 0.2875(4) 0.08661(18) 0.9385(4) 0.0364(7) Uani 1 1 d . . . . .
C2 C 0.1635(4) 0.0772(2) 0.9942(5) 0.0458(8) Uani 1 1 d . . . . .
H2 H 0.0653 0.0481 0.9316 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1911(5) 0.1130(3) 1.1474(5) 0.0549(10) Uani 1 1 d . . . . .
H3 H 0.1093 0.1073 1.1882 0.066 Uiso 1 1 calc R U . . .
C4 C 0.3364(6) 0.1571(2) 1.2428(5) 0.0553(10) Uani 1 1 d . . . . .
H4 H 0.3502 0.1806 1.3450 0.066 Uiso 1 1 calc R U . . .
C5 C 0.4601(5) 0.1661(2) 1.1856(5) 0.0523(10) Uani 1 1 d . . . . .
H5 H 0.5578 0.1954 1.2494 0.063 Uiso 1 1 calc R U . . .
C6 C 0.4376(4) 0.13057(18) 1.0299(4) 0.0363(7) Uani 1 1 d . . . . .
C7 C 0.5338(4) 0.12921(19) 0.9314(4) 0.0393(8) Uani 1 1 d . . . . .
C8 C 0.6884(4) 0.1618(2) 0.9525(5) 0.0461(9) Uani 1 1 d . . . . .
H8 H 0.7546 0.1910 1.0502 0.055 Uiso 1 1 calc R U . . .
C9 C 0.7420(5) 0.1504(2) 0.8265(6) 0.0559(11) Uani 1 1 d . . . . .
H9 H 0.8448 0.1722 0.8397 0.067 Uiso 1 1 calc R U . . .
C10 C 0.6451(5) 0.1067(3) 0.6802(6) 0.0556(10) Uani 1 1 d . . . . .
H10 H 0.6847 0.0998 0.5976 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4915(4) 0.0734(2) 0.6544(5) 0.0495(9) Uani 1 1 d . . . . .
H11 H 0.4267 0.0445 0.5558 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4377(4) 0.08462(19) 0.7809(4) 0.0371(7) Uani 1 1 d . . . . .
C13 C 0.1432(4) 0.02900(17) 0.6423(4) 0.0319(6) Uani 1 1 d . . . . .
C14 C 0.0284(4) 0.07920(17) 0.5177(4) 0.0372(7) Uani 1 1 d . . . . .
C15 C -0.1134(4) 0.05066(18) 0.3776(4) 0.0380(7) Uani 1 1 d . . . . .
H15 H -0.1891 0.0850 0.2963 0.046 Uiso 1 1 calc R U . . .
N1 N 0.2907(3) 0.05795(16) 0.7878(4) 0.0383(6) 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 C14 1.887(3) . ?
C1 C2 1.373(5) . ?
C1 N1 1.406(4) . ?
C1 C6 1.409(4) . ?
C2 C3 1.382(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.437(5) . ?
C7 C8 1.394(5) . ?
C7 C12 1.420(5) . ?
C8 C9 1.377(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.386(4) . ?
C13 C15 1.387(4) 3_556 ?
C13 C14 1.395(4) . ?
C13 N1 1.431(3) . ?
C14 C15 1.381(4) . ?
C15 C13 1.387(4) 3_556 ?
C15 H15 0.9300 . ?

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 N1 128.8(3) . . ?
C2 C1 C6 123.0(3) . . ?
N1 C1 C6 108.2(3) . . ?
C1 C2 C3 117.1(3) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C2 C3 C4 122.5(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 117.9(3) . . ?
C1 C6 C7 107.4(3) . . ?
C5 C6 C7 134.7(3) . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 C6 134.4(3) . . ?
C12 C7 C6 107.0(3) . . ?
C9 C8 C7 119.1(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 117.3(4) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C11 C12 N1 129.3(3) . . ?
C11 C12 C7 122.2(3) . . ?
N1 C12 C7 108.5(3) . . ?
C15 C13 C14 118.8(3) 3_556 . ?
C15 C13 N1 119.8(3) 3_556 . ?
C14 C13 N1 121.5(3) . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 Br1 119.7(2) . . ?
C13 C14 Br1 119.3(2) . . ?
C14 C15 C13 120.2(3) . 3_556 ?
C14 C15 H15 119.9 . . ?
C13 C15 H15 119.9 3_556 . ?
C12 N1 C1 108.9(2) . . ?
C12 N1 C13 124.2(3) . . ?
C1 N1 C13 124.0(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
N1 C1 C2 C3 -178.9(3) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
N1 C1 C6 C5 179.1(3) . . . . ?
C2 C1 C6 C7 -178.4(3) . . . . ?
N1 C1 C6 C7 0.5(4) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C7 177.9(4) . . . . ?
C1 C6 C7 C8 179.1(4) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C1 C6 C7 C12 0.5(4) . . . . ?
C5 C6 C7 C12 -177.7(4) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
C6 C7 C8 C9 -177.9(4) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 -0.4(6) . . . . ?
C10 C11 C12 N1 -179.9(4) . . . . ?
C10 C11 C12 C7 0.7(6) . . . . ?
C8 C7 C12 C11 -0.8(5) . . . . ?
C6 C7 C12 C11 178.1(3) . . . . ?
C8 C7 C12 N1 179.7(3) . . . . ?
C6 C7 C12 N1 -1.4(4) . . . . ?
C15 C13 C14 C15 0.5(6) 3_556 . . . ?
N1 C13 C14 C15 179.9(3) . . . . ?
C15 C13 C14 Br1 -179.7(3) 3_556 . . . ?
N1 C13 C14 Br1 -0.3(5) . . . . ?
C13 C14 C15 C13 -0.5(6) . . . 3_556 ?
Br1 C14 C15 C13 179.7(3) . . . 3_556 ?
C11 C12 N1 C1 -177.7(4) . . . . ?
C7 C12 N1 C1 1.7(3) . . . . ?
C11 C12 N1 C13 -16.5(5) . . . . ?
C7 C12 N1 C13 162.9(3) . . . . ?
C2 C1 N1 C12 177.5(3) . . . . ?
C6 C1 N1 C12 -1.4(3) . . . . ?
C2 C1 N1 C13 16.2(5) . . . . ?
C6 C1 N1 C13 -162.7(3) . . . . ?
C15 C13 N1 C12 103.4(4) 3_556 . . . ?
C14 C13 N1 C12 -76.0(4) . . . . ?
C15 C13 N1 C1 -98.1(4) 3_556 . . . ?
C14 C13 N1 C1 82.5(4) . . . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.061



