# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_NPBI-PPI-Br
_database_code_depnum_ccdc_archive 'CCDC 1948948'
loop_
_audit_author_name
_audit_author_address
'Jie-Ji Zhu'
;Shantou University
China
;
_audit_update_record             
;
2019-08-23 deposited with the CCDC.	2020-02-03 downloaded from the CCDC.
;
_audit_creation_date             2019-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H29 Br N4'
_chemical_formula_sum            'C46 H29 Br N4'
_chemical_formula_weight         717.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H O '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   16.2692(4)
_cell_length_b                   14.1430(3)
_cell_length_c                   16.2808(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.137(3)
_cell_angle_gamma                90
_cell_volume                     3391.34(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8495
_cell_measurement_temperature    295.53(10)
_cell_measurement_theta_max      73.6620
_cell_measurement_theta_min      3.0260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.892
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11470
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.870
_diffrn_reflns_theta_min         4.334
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.53(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  47.00   0.50    0.50    --    0.00  77.00-180.00   84
  2  ω     54.00  79.00   0.50    0.50    --    0.00  77.00-180.00   50
  3  ω     19.00  87.00   0.50    0.50    --    0.00  38.00  90.00  136
  4  ω     37.00 113.00   0.50    2.50    --   95.80 -77.00 -30.00  152
  5  ω     92.00 120.00   0.50    2.50    --   95.80 -77.00   0.00   56
  6  ω     56.00  82.00   0.50    2.50    --   95.80 -77.00   0.00   52
  7  ω     80.00 184.00   0.50    2.50    --   95.80  30.00 -30.00  208
  8  ω    144.00 183.00   0.50    2.50    --   95.80  61.00-150.00   78
  9  ω     72.00 133.00   0.50    2.50    --   95.80  61.00-150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0392658000
_diffrn_orient_matrix_UB_12      0.0703610000
_diffrn_orient_matrix_UB_13      0.0462252000
_diffrn_orient_matrix_UB_21      0.0022901000
_diffrn_orient_matrix_UB_22      0.0787277000
_diffrn_orient_matrix_UB_23      -0.0643997000
_diffrn_orient_matrix_UB_31      -0.0969368000
_diffrn_orient_matrix_UB_32      -0.0267269000
_diffrn_orient_matrix_UB_33      -0.0679768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5451
_reflns_number_total             5871
_reflns_odcompleteness_completeness 89.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.045
_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)+(0.0499P)²+1.3286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C26(H26), C24(H24), C5(H5), C33(H33), C29(H29), C32(H32), C15(H15),
 C27(H27), C2(H2), C4(H4), C17(H17), C9(H9), C30(H30), C23(H23), C11(H11),
 C12(H12), C10(H10), C18(H18), C16(H16), C46(H46), C35(H35), C37(H37), C43(H43),
  C38(H38), C42(H42), C36(H36), C44(H44), C45(H45)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.51205(2) 0.99746(2) 0.67372(2) 0.06306(10) Uani 1 1 d . . . . .
N1 N 0.58976(9) 0.64858(10) 0.50067(10) 0.0374(3) Uani 1 1 d . . . . .
N2 N 0.57087(10) 0.51632(10) 0.41913(10) 0.0400(3) Uani 1 1 d . . . . .
C14 C 0.80894(12) 0.46138(13) 0.58326(13) 0.0414(4) Uani 1 1 d . . . . .
C20 C 0.65711(11) 0.51827(12) 0.48842(12) 0.0364(4) Uani 1 1 d . . . . .
C19 C 0.72570(12) 0.44794(13) 0.50661(12) 0.0398(4) Uani 1 1 d . . . . .
C7 C 0.67110(11) 0.59855(12) 0.54000(12) 0.0359(4) Uani 1 1 d . . . . .
C22 C 0.43836(11) 0.61989(13) 0.36571(12) 0.0393(4) Uani 1 1 d . . . . .
C1 C 0.59478(12) 0.81959(13) 0.52178(13) 0.0421(4) Uani 1 1 d . . . . .
H1 H 0.624960 0.825080 0.484638 0.051 Uiso 1 1 calc R . . . .
C28 C 0.15916(11) 0.67324(13) 0.18317(12) 0.0390(4) Uani 1 1 d . . . . .
C31 C -0.02172(11) 0.71296(13) 0.06749(12) 0.0388(4) Uani 1 1 d . . . . .
C26 C 0.29035(11) 0.56322(13) 0.26134(12) 0.0393(4) Uani 1 1 d . . . . .
H26 H 0.252585 0.512630 0.232495 0.047 Uiso 1 1 calc R . . . .
C24 C 0.31588(13) 0.72878(14) 0.28560(14) 0.0524(5) Uani 1 1 d . . . . .
H24 H 0.295298 0.790760 0.272708 0.063 Uiso 1 1 calc R . . . .
C5 C 0.51925(12) 0.72280(14) 0.58980(13) 0.0453(4) Uani 1 1 d . . . . .
H5 H 0.499505 0.663658 0.598864 0.054 Uiso 1 1 calc R . . . .
C33 C 0.10959(11) 0.61458(13) 0.11016(12) 0.0407(4) Uani 1 1 d . . . . .
H33 H 0.137153 0.561007 0.100056 0.049 Uiso 1 1 calc R . . . .
C8 C 0.75473(11) 0.61643(13) 0.61930(12) 0.0376(4) Uani 1 1 d . . . . .
C13 C 0.82261(11) 0.54494(13) 0.64054(12) 0.0400(4) Uani 1 1 d . . . . .
C29 C 0.11490(13) 0.75157(15) 0.19694(14) 0.0528(5) Uani 1 1 d . . . . .
H29 H 0.146306 0.791562 0.245613 0.063 Uiso 1 1 calc R . . . .
C32 C 0.02019(12) 0.63418(13) 0.05227(13) 0.0415(4) Uani 1 1 d . . . . .
H32 H -0.011513 0.594552 0.003378 0.050 Uiso 1 1 calc R . . . .
C21 C 0.53233(11) 0.59515(12) 0.42793(12) 0.0380(4) Uani 1 1 d . . . . .
C15 C 0.87650(14) 0.39198(15) 0.60007(16) 0.0560(5) Uani 1 1 d . . . . .
H15 H 0.932263 0.398549 0.649925 0.067 Uiso 1 1 calc R . . . .
C27 C 0.37961(11) 0.54639(13) 0.32085(12) 0.0400(4) Uani 1 1 d . . . . .
H27 H 0.400902 0.484503 0.331142 0.048 Uiso 1 1 calc R . . . .
C2 C 0.57785(12) 0.89922(13) 0.56158(13) 0.0451(4) Uani 1 1 d . . . . .
H2 H 0.597334 0.958446 0.552385 0.054 Uiso 1 1 calc R . . . .
C4 C 0.50127(14) 0.80274(15) 0.62887(14) 0.0495(5) Uani 1 1 d . . . . .
H4 H 0.468970 0.797750 0.664049 0.059 Uiso 1 1 calc R . . . .
C3 C 0.53161(12) 0.88928(13) 0.61508(12) 0.0436(4) Uani 1 1 d . . . . .
C17 C 0.77953(16) 0.30316(15) 0.46936(17) 0.0591(5) Uani 1 1 d . . . . .
H17 H 0.770287 0.250675 0.432052 0.071 Uiso 1 1 calc R . . . .
C9 C 0.77161(13) 0.69518(16) 0.67650(14) 0.0510(5) Uani 1 1 d . . . . .
H9 H 0.727850 0.742306 0.662372 0.061 Uiso 1 1 calc R . . . .
C30 C 0.02525(13) 0.77154(15) 0.14006(14) 0.0515(5) Uani 1 1 d . . . . .
H30 H -0.003084 0.824165 0.150752 0.062 Uiso 1 1 calc R . . . .
C25 C 0.25623(11) 0.65492(13) 0.24404(12) 0.0400(4) Uani 1 1 d . . . . .
C23 C 0.40550(13) 0.71213(14) 0.34595(14) 0.0524(5) Uani 1 1 d . . . . .
H23 H 0.443817 0.762802 0.373351 0.063 Uiso 1 1 calc R . . . .
C11 C 0.91706(13) 0.63354(18) 0.77571(14) 0.0573(5) Uani 1 1 d . . . . .
H11 H 0.970761 0.638889 0.828193 0.069 Uiso 1 1 calc R . . . .
C6 C 0.56676(11) 0.73209(12) 0.53736(12) 0.0363(4) Uani 1 1 d . . . . .
C12 C 0.90270(12) 0.55619(16) 0.72095(14) 0.0498(5) Uani 1 1 d . . . . .
H12 H 0.947121 0.509550 0.737248 0.060 Uiso 1 1 calc R . . . .
C10 C 0.85202(14) 0.70394(18) 0.75336(15) 0.0585(5) Uani 1 1 d . . . . .
H10 H 0.862533 0.757065 0.790117 0.070 Uiso 1 1 calc R . . . .
C18 C 0.71203(14) 0.36896(14) 0.45033(15) 0.0495(5) Uani 1 1 d . . . . .
H18 H 0.656948 0.361162 0.399863 0.059 Uiso 1 1 calc R . . . .
C16 C 0.86157(16) 0.31523(16) 0.54445(18) 0.0638(6) Uani 1 1 d . . . . .
H16 H 0.907219 0.270433 0.557238 0.077 Uiso 1 1 calc R . . . .
N3 N -0.11300(9) 0.73688(11) 0.00740(10) 0.0408(3) Uani 1 1 d . . . . .
N4 N -0.26215(10) 0.72482(12) -0.08155(11) 0.0464(4) Uani 1 1 d . . . . .
C39 C -0.23053(12) 0.80956(14) -0.09933(13) 0.0435(4) Uani 1 1 d . . . . .
C34 C -0.13740(12) 0.81888(13) -0.04458(12) 0.0413(4) Uani 1 1 d . . . . .
C46 C -0.26068(13) 0.52665(15) -0.03701(14) 0.0483(4) Uani 1 1 d . . . . .
H46 H -0.295664 0.542557 -0.097366 0.058 Uiso 1 1 calc R . . . .
C41 C -0.19713(11) 0.59102(14) 0.01991(13) 0.0421(4) Uani 1 1 d . . . . .
C35 C -0.08735(14) 0.89533(15) -0.05138(14) 0.0519(5) Uani 1 1 d . . . . .
H35 H -0.025330 0.900425 -0.015273 0.062 Uiso 1 1 calc R . . . .
C37 C -0.22729(16) 0.95594(17) -0.16878(16) 0.0627(6) Uani 1 1 d . . . . .
H37 H -0.256725 1.003525 -0.210349 0.075 Uiso 1 1 calc R . . . .
C43 C -0.15897(16) 0.47913(18) 0.14182(17) 0.0627(6) Uani 1 1 d . . . . .
H43 H -0.124999 0.463123 0.202340 0.075 Uiso 1 1 calc R . . . .
C40 C -0.19120(11) 0.68339(14) -0.01844(12) 0.0411(4) Uani 1 1 d . . . . .
C38 C -0.27632(14) 0.87946(16) -0.16204(14) 0.0548(5) Uani 1 1 d . . . . .
H38 H -0.338308 0.874712 -0.198409 0.066 Uiso 1 1 calc R . . . .
C42 C -0.14666(14) 0.56663(16) 0.11028(14) 0.0536(5) Uani 1 1 d . . . . .
H42 H -0.104612 0.609007 0.149600 0.064 Uiso 1 1 calc R . . . .
C36 C -0.13440(17) 0.96350(17) -0.11456(16) 0.0606(5) Uani 1 1 d . . . . .
H36 H -0.103233 1.015955 -0.121123 0.073 Uiso 1 1 calc R . . . .
C44 C -0.22101(16) 0.41574(17) 0.08438(17) 0.0625(6) Uani 1 1 d . . . . .
H44 H -0.228353 0.356816 0.105735 0.075 Uiso 1 1 calc R . . . .
C45 C -0.27237(15) 0.44025(16) -0.00533(16) 0.0585(5) Uani 1 1 d . . . . .
H45 H -0.314925 0.397998 -0.044221 0.070 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 C3 1.9004(18) . ?
N1 C7 1.393(2) . ?
N1 C21 1.381(2) . ?
N1 C6 1.443(2) . ?
N2 C20 1.377(2) . ?
N2 C21 1.316(2) . ?
C14 C19 1.411(3) . ?
C14 C13 1.463(3) . ?
C14 C15 1.411(3) . ?
C20 C19 1.429(2) . ?
C20 C7 1.373(2) . ?
C19 C18 1.401(3) . ?
C7 C8 1.446(2) . ?
C22 C21 1.473(2) . ?
C22 C27 1.391(3) . ?
C22 C23 1.395(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.379(3) . ?
C28 C33 1.392(2) . ?
C28 C29 1.390(3) . ?
C28 C25 1.488(2) . ?
C31 C32 1.383(3) . ?
C31 C30 1.378(3) . ?
C31 N3 1.429(2) . ?
C26 C27 1.382(2) . ?
C26 C25 1.392(3) . ?
C24 C25 1.390(3) . ?
C24 C23 1.389(3) . ?
C5 C4 1.388(3) . ?
C5 C6 1.380(2) . ?
C33 C32 1.384(2) . ?
C8 C13 1.427(2) . ?
C8 C9 1.402(3) . ?
C13 C12 1.410(2) . ?
C29 C30 1.385(3) . ?
C15 C16 1.368(3) . ?
C2 C3 1.379(3) . ?
C4 C3 1.373(3) . ?
C17 C18 1.371(3) . ?
C17 C16 1.385(3) . ?
C9 C10 1.379(3) . ?
C11 C12 1.367(3) . ?
C11 C10 1.384(3) . ?
N3 C34 1.390(2) . ?
N3 C40 1.383(2) . ?
N4 C39 1.382(3) . ?
N4 C40 1.313(2) . ?
C39 C34 1.400(2) . ?
C39 C38 1.389(3) . ?
C34 C35 1.386(3) . ?
C46 C41 1.394(3) . ?
C46 C45 1.371(3) . ?
C41 C40 1.469(3) . ?
C41 C42 1.390(3) . ?
C35 C36 1.380(3) . ?
C37 C38 1.376(3) . ?
C37 C36 1.393(3) . ?
C43 C42 1.387(3) . ?
C43 C44 1.377(3) . ?
C44 C45 1.384(3) . ?

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
C7 N1 C6 126.02(14) . . ?
C21 N1 C7 106.31(14) . . ?
C21 N1 C6 127.08(14) . . ?
C21 N2 C20 105.10(14) . . ?
C19 C14 C13 120.10(15) . . ?
C15 C14 C19 116.98(18) . . ?
C15 C14 C13 122.92(17) . . ?
N2 C20 C19 126.16(16) . . ?
C7 C20 N2 111.35(14) . . ?
C7 C20 C19 122.49(16) . . ?
C14 C19 C20 117.46(16) . . ?
C18 C19 C14 120.77(17) . . ?
C18 C19 C20 121.76(17) . . ?
N1 C7 C8 132.18(16) . . ?
C20 C7 N1 105.10(14) . . ?
C20 C7 C8 122.66(15) . . ?
C27 C22 C21 117.68(16) . . ?
C27 C22 C23 117.87(16) . . ?
C23 C22 C21 124.39(16) . . ?
C6 C1 C2 119.79(17) . . ?
C33 C28 C25 122.08(16) . . ?
C29 C28 C33 117.44(16) . . ?
C29 C28 C25 120.48(16) . . ?
C32 C31 N3 121.09(16) . . ?
C30 C31 C32 120.13(16) . . ?
C30 C31 N3 118.75(16) . . ?
C27 C26 C25 120.84(17) . . ?
C23 C24 C25 121.52(18) . . ?
C6 C5 C4 119.24(18) . . ?
C32 C33 C28 121.48(16) . . ?
C13 C8 C7 115.49(16) . . ?
C9 C8 C7 125.22(16) . . ?
C9 C8 C13 119.25(16) . . ?
C8 C13 C14 121.70(15) . . ?
C12 C13 C14 120.89(17) . . ?
C12 C13 C8 117.38(18) . . ?
C30 C29 C28 121.68(18) . . ?
C31 C32 C33 119.67(16) . . ?
N1 C21 C22 125.90(15) . . ?
N2 C21 N1 112.13(14) . . ?
N2 C21 C22 121.96(16) . . ?
C16 C15 C14 121.3(2) . . ?
C26 C27 C22 121.51(17) . . ?
C3 C2 C1 118.91(18) . . ?
C3 C4 C5 119.39(18) . . ?
C2 C3 Br1 119.21(15) . . ?
C4 C3 Br1 119.13(15) . . ?
C4 C3 C2 121.63(17) . . ?
C18 C17 C16 119.7(2) . . ?
C10 C9 C8 121.12(19) . . ?
C31 C30 C29 119.59(18) . . ?
C26 C25 C28 121.10(16) . . ?
C24 C25 C28 121.15(16) . . ?
C24 C25 C26 117.76(16) . . ?
C24 C23 C22 120.39(18) . . ?
C12 C11 C10 120.28(18) . . ?
C1 C6 N1 119.62(15) . . ?
C1 C6 C5 121.00(17) . . ?
C5 C6 N1 119.36(16) . . ?
C11 C12 C13 122.03(19) . . ?
C9 C10 C11 119.9(2) . . ?
C17 C18 C19 120.3(2) . . ?
C15 C16 C17 121.05(19) . . ?
C34 N3 C31 123.99(15) . . ?
C40 N3 C31 129.25(15) . . ?
C40 N3 C34 106.45(14) . . ?
C40 N4 C39 105.61(15) . . ?
N4 C39 C34 110.28(16) . . ?
N4 C39 C38 129.79(18) . . ?
C38 C39 C34 119.90(19) . . ?
N3 C34 C39 105.13(16) . . ?
C35 C34 N3 132.36(17) . . ?
C35 C34 C39 122.43(18) . . ?
C45 C46 C41 120.95(19) . . ?
C46 C41 C40 117.54(17) . . ?
C42 C41 C46 118.67(19) . . ?
C42 C41 C40 123.70(18) . . ?
C36 C35 C34 116.48(19) . . ?
C38 C37 C36 121.3(2) . . ?
C44 C43 C42 120.6(2) . . ?
N3 C40 C41 125.12(15) . . ?
N4 C40 N3 112.54(16) . . ?
N4 C40 C41 122.34(16) . . ?
C37 C38 C39 118.05(19) . . ?
C43 C42 C41 120.0(2) . . ?
C35 C36 C37 121.8(2) . . ?
C43 C44 C45 119.6(2) . . ?
C46 C45 C44 120.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.577
_oxdiff_exptl_absorpt_empirical_full_min 0.669
