# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_MR_AS_BR4
_database_code_depnum_ccdc_archive 'CCDC 2307843'
loop_
_audit_author_name
_audit_author_address
'Gurpreet kaur'
;IIT BOMBAY
India
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_audit_creation_date             2023-11-13
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H31 Br4 N3'
_chemical_formula_sum            'C44 H31 Br4 N3'
_chemical_formula_weight         921.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   41.29(3)
_cell_length_b                   8.552(7)
_cell_length_c                   23.83(2)
_cell_angle_alpha                90
_cell_angle_beta                 113.027(16)
_cell_angle_gamma                90
_cell_volume                     7746(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7372
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.681
_cell_measurement_theta_min      2.144
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.192
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.013
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1477
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43561
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      301.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3308
_reflns_number_total             7330
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7330
_refine_ls_number_restraints     469
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      0.966
_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)+(0.0316P)²+16.5819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H3(0.059) H13(0.064) H14(0.066) H18(0.097) H19(0.117) H21(0.107)
 H22(0.089) H23A(0.216) H23B(0.216) H23C(0.216) H25(0.06) H26(0.069) H28(0.076)
 H29(0.065) H30A(0.14) H30B(0.14) H30C(0.14) H32(0.058) H33(0.072) H35(0.08)
 H36(0.067) H37A(0.155) H37B(0.155) H37C(0.155) H39(0.083) H40(0.114) H42(0.15)
 H43(0.122) H44A(0.303) H44B(0.303) H44C(0.303)
 Fixed X: H3(0.661202) H13(0.717209) H14(0.655402) H18(0.566636) H19(0.540868)
 H21(0.600172) H22(0.630922) H23A(0.565141) H23B(0.541885) H23C(0.528786)
 H25(0.776003) H26(0.832402) H28(0.83439) H29(0.778051) H30A(0.893385)
 H30B(0.884531) H30C(0.879963) H32(0.785351) H33(0.832332) H35(0.799675)
 H36(0.751556) H37A(0.853088) H37B(0.850161) H37C(0.873781) H39(0.612973)
 H40(0.579134) H42(0.520355) H43(0.552637) H44A(0.500769) H44B(0.518826)
 H44C(0.534728)
 Fixed Y: H3(0.624892) H13(0.33205) H14(0.253716) H18(1.091496) H19(1.24825)
 H21(1.059547) H22(0.92002) H23A(1.292034) H23B(1.367632) H23C(1.217322)
 H25(0.784021) H26(0.878905) H28(0.959894) H29(0.868654) H30A(0.895706)
 H30B(1.037482) H30C(1.053297) H32(0.461702) H33(0.331853) H35(0.476999)
 H36(0.592956) H37A(0.200673) H37B(0.310636) H37C(0.359203) H39(0.133916) H40(-
 0.06693) H42(0.23484) H43(0.441485) H44A(-0.072166) H44B(-0.060054) H44C(-
 0.169912)
 Fixed Z: H3(0.55654) H13(0.684289) H14(0.65034) H18(0.418894) H19(0.334815)
 H21(0.255758) H22(0.34559) H23A(0.211588) H23B(0.242901) H23C(0.202705)
 H25(0.54231) H26(0.573471) H28(0.738871) H29(0.708574) H30A(0.685627)
 H30B(0.718854) H30C(0.650637) H32(0.62018) H33(0.693707) H35(0.822164)
 H36(0.749026) H37A(0.802043) H37B(0.852474) H37C(0.817448) H39(0.541524)
 H40(0.552626) H42(0.597844) H43(0.584329) H44A(0.547388) H44B(0.618602)
 H44C(0.583233)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.52357(2) 0.42791(10) 0.42584(5) 0.0981(4) Uani 1 1 d . U . . .
Br2 Br 0.53540(2) 0.73425(12) 0.33866(4) 0.1055(4) Uani 1 1 d . U . . .
Br3 Br 0.66540(2) 1.24066(9) 0.45803(4) 0.0800(3) Uani 1 1 d . U . . .
Br4 Br 0.74402(2) 1.15689(8) 0.57423(4) 0.0746(3) Uani 1 1 d . U . . .
N1 N 0.61238(13) 0.6885(6) 0.5106(3) 0.0571(15) Uani 1 1 d . U . . .
N2 N 0.67416(12) 0.7915(5) 0.5245(2) 0.0432(13) Uani 1 1 d . U . . .
N3 N 0.66700(13) 0.5494(6) 0.5824(2) 0.0489(14) Uani 1 1 d . U . . .
H3 H 0.661202 0.624892 0.556540 0.059 Uiso 1 1 calc R U . . .
C1 C 0.59216(16) 0.5628(8) 0.5086(3) 0.0558(17) Uani 1 1 d . U . . .
C2 C 0.56113(17) 0.5659(8) 0.4525(4) 0.069(2) Uani 1 1 d . U . . .
C3 C 0.56546(17) 0.6911(8) 0.4190(3) 0.0633(19) Uani 1 1 d . U . . .
C4 C 0.59916(16) 0.7648(8) 0.4575(3) 0.0571(18) Uani 1 1 d . U . . .
C5 C 0.61885(17) 0.8879(8) 0.4453(3) 0.0576(18) Uani 1 1 d . U . . .
C6 C 0.65461(16) 0.9058(7) 0.4848(3) 0.0498(16) Uani 1 1 d . U . . .
C7 C 0.67725(17) 1.0424(7) 0.4939(3) 0.0482(16) Uani 1 1 d . U . . .
C8 C 0.70894(16) 1.0084(7) 0.5388(3) 0.0461(16) Uani 1 1 d . U . . .
C9 C 0.70676(15) 0.8467(7) 0.5575(3) 0.0400(14) Uani 1 1 d . U . . .
C10 C 0.73369(15) 0.7535(7) 0.6015(3) 0.0404(14) Uani 1 1 d . U . . .
C11 C 0.73046(15) 0.6118(6) 0.6292(3) 0.0404(15) Uani 1 1 d . U . . .
C12 C 0.69993(16) 0.5201(7) 0.6214(3) 0.0425(15) Uani 1 1 d . U . . .
C13 C 0.69817(17) 0.3822(7) 0.6547(3) 0.0530(17) Uani 1 1 d . U . . .
H13 H 0.717209 0.332050 0.684289 0.064 Uiso 1 1 calc R U . . .
C14 C 0.66399(17) 0.3380(8) 0.6356(3) 0.0553(17) Uani 1 1 d . U . . .
H14 H 0.655402 0.253716 0.650340 0.066 Uiso 1 1 calc R U . . .
C15 C 0.64354(16) 0.4440(7) 0.5889(3) 0.0490(16) Uani 1 1 d . U . . .
C16 C 0.60704(17) 0.4436(7) 0.5526(3) 0.0559(17) Uani 1 1 d . U . . .
C17 C 0.60177(17) 0.9901(8) 0.3911(3) 0.0592(18) Uani 1 1 d . U . . .
C18 C 0.57435(19) 1.0872(9) 0.3871(4) 0.080(2) Uani 1 1 d . U . . .
H18 H 0.566636 1.091496 0.418894 0.097 Uiso 1 1 calc R U . . .
C19 C 0.5583(2) 1.1783(10) 0.3357(4) 0.097(3) Uani 1 1 d . U . . .
H19 H 0.540868 1.248250 0.334815 0.117 Uiso 1 1 calc R U . . .
C20 C 0.5670(2) 1.1696(11) 0.2865(4) 0.091(3) Uani 1 1 d . U . . .
C21 C 0.5940(2) 1.0696(10) 0.2891(4) 0.089(2) Uani 1 1 d . U . . .
H21 H 0.600172 1.059547 0.255758 0.107 Uiso 1 1 calc R U . . .
C22 C 0.61197(18) 0.9827(9) 0.3429(4) 0.074(2) Uani 1 1 d . U . . .
H22 H 0.630922 0.920020 0.345590 0.089 Uiso 1 1 calc R U . . .
C23 C 0.5491(2) 1.2709(12) 0.2308(4) 0.144(4) Uani 1 1 d . U . . .
H23A H 0.565141 1.292034 0.211588 0.216 Uiso 1 1 calc R U . . .
H23B H 0.541885 1.367632 0.242901 0.216 Uiso 1 1 calc R U . . .
H23C H 0.528786 1.217322 0.202705 0.216 Uiso 1 1 calc R U . . .
C24 C 0.77064(15) 0.8165(7) 0.6223(3) 0.0431(15) Uani 1 1 d . U . . .
C25 C 0.78758(15) 0.8196(7) 0.5821(3) 0.0501(17) Uani 1 1 d . U . . .
H25 H 0.776003 0.784021 0.542310 0.060 Uiso 1 1 calc R U . . .
C26 C 0.82168(17) 0.8755(7) 0.6013(3) 0.0572(18) Uani 1 1 d . U . . .
H26 H 0.832402 0.878905 0.573471 0.069 Uiso 1 1 calc R U . . .
C27 C 0.84035(17) 0.9264(8) 0.6601(4) 0.0603(19) Uani 1 1 d . U . . .
C28 C 0.82286(18) 0.9239(8) 0.6992(3) 0.0632(19) Uani 1 1 d . U . . .
H28 H 0.834390 0.959894 0.738871 0.076 Uiso 1 1 calc R U . . .
C29 C 0.78888(17) 0.8696(7) 0.6809(3) 0.0545(18) Uani 1 1 d . U . . .
H29 H 0.778051 0.868654 0.708574 0.065 Uiso 1 1 calc R U . . .
C30 C 0.87801(17) 0.9835(9) 0.6807(4) 0.093(3) Uani 1 1 d . U . . .
H30A H 0.893385 0.895706 0.685627 0.140 Uiso 1 1 calc R U . . .
H30B H 0.884531 1.037482 0.718854 0.140 Uiso 1 1 calc R U . . .
H30C H 0.879963 1.053297 0.650637 0.140 Uiso 1 1 calc R U . . .
C31 C 0.76341(16) 0.5396(7) 0.6765(3) 0.0436(15) Uani 1 1 d . U . . .
C32 C 0.78779(15) 0.4628(7) 0.6607(3) 0.0487(16) Uani 1 1 d . U . . .
H32 H 0.785351 0.461702 0.620180 0.058 Uiso 1 1 calc R U . . .
C33 C 0.81636(17) 0.3861(7) 0.7051(3) 0.0598(18) Uani 1 1 d . U . . .
H33 H 0.832332 0.331853 0.693707 0.072 Uiso 1 1 calc R U . . .
C34 C 0.82099(18) 0.3903(8) 0.7658(4) 0.0621(19) Uani 1 1 d . U . . .
C35 C 0.79662(19) 0.4710(8) 0.7814(3) 0.066(2) Uani 1 1 d . U . . .
H35 H 0.799675 0.476999 0.822164 0.080 Uiso 1 1 calc R U . . .
C36 C 0.76801(17) 0.5423(8) 0.7377(3) 0.0558(17) Uani 1 1 d . U . . .
H36 H 0.751556 0.592956 0.749026 0.067 Uiso 1 1 calc R U . . .
C37 C 0.85243(19) 0.3075(10) 0.8139(4) 0.103(3) Uani 1 1 d . U . . .
H37A H 0.853088 0.200673 0.802043 0.155 Uiso 1 1 calc R U . . .
H37B H 0.850161 0.310636 0.852474 0.155 Uiso 1 1 calc R U . . .
H37C H 0.873781 0.359203 0.817448 0.155 Uiso 1 1 calc R U . . .
C38 C 0.58621(17) 0.3099(8) 0.5606(3) 0.064(2) Uani 1 1 d . U . . .
C39 C 0.59402(18) 0.1557(8) 0.5521(3) 0.070(2) Uani 1 1 d . U . . .
H39 H 0.612973 0.133916 0.541524 0.083 Uiso 1 1 calc R U . . .
C40 C 0.5739(2) 0.0355(9) 0.5592(4) 0.095(3) Uani 1 1 d . U . . .
H40 H 0.579134 -0.066930 0.552626 0.114 Uiso 1 1 calc R U . . .
C41 C 0.5461(2) 0.0644(12) 0.5759(5) 0.116(4) Uani 1 1 d . U . . .
C42 C 0.5388(2) 0.2150(12) 0.5857(5) 0.125(4) Uani 1 1 d . U . . .
H42 H 0.520355 0.234840 0.597844 0.150 Uiso 1 1 calc R U . . .
C43 C 0.55822(19) 0.3395(10) 0.5780(4) 0.102(3) Uani 1 1 d . U . . .
H43 H 0.552637 0.441485 0.584329 0.122 Uiso 1 1 calc R U . . .
C44 C 0.5229(2) -0.0725(12) 0.5818(5) 0.202(6) Uani 1 1 d . U . . .
H44A H 0.500769 -0.072166 0.547388 0.303 Uiso 1 1 calc R U . . .
H44B H 0.518826 -0.060054 0.618602 0.303 Uiso 1 1 calc R U . . .
H44C H 0.534728 -0.169912 0.583233 0.303 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 C2 1.852(7) . ?
Br2 C3 1.866(7) . ?
Br3 C7 1.876(6) . ?
Br4 C8 1.862(6) . ?
N1 C1 1.350(7) . ?
N1 C4 1.336(8) . ?
N2 C6 1.380(7) . ?
N2 C9 1.351(7) . ?
N3 H3 0.8600 . ?
N3 C12 1.337(7) . ?
N3 C15 1.375(7) . ?
C1 C2 1.446(9) . ?
C1 C16 1.419(9) . ?
C2 C3 1.389(9) . ?
C3 C4 1.476(8) . ?
C4 C5 1.428(8) . ?
C5 C6 1.415(8) . ?
C5 C17 1.489(9) . ?
C6 C7 1.459(8) . ?
C7 C8 1.358(8) . ?
C8 C9 1.467(8) . ?
C9 C10 1.434(8) . ?
C10 C11 1.411(8) . ?
C10 C24 1.507(8) . ?
C11 C12 1.434(7) . ?
C11 C31 1.519(8) . ?
C12 C13 1.439(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.356(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.428(8) . ?
C15 C16 1.414(8) . ?
C16 C38 1.487(8) . ?
C17 C18 1.377(9) . ?
C17 C22 1.372(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.356(11) . ?
C20 C21 1.385(11) . ?
C20 C23 1.515(10) . ?
C21 H21 0.9300 . ?
C21 C22 1.415(10) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.390(8) . ?
C24 C29 1.379(8) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(9) . ?
C27 C28 1.384(9) . ?
C27 C30 1.516(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.377(8) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.373(8) . ?
C31 C36 1.395(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.402(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(9) . ?
C34 C35 1.386(9) . ?
C34 C37 1.529(9) . ?
C35 H35 0.9300 . ?
C35 C36 1.375(9) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.392(9) . ?
C38 C43 1.394(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.373(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(12) . ?
C41 C42 1.363(12) . ?
C41 C44 1.554(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.387(10) . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
C4 N1 C1 109.7(6) . . ?
C9 N2 C6 109.5(5) . . ?
C12 N3 H3 124.2 . . ?
C12 N3 C15 111.6(5) . . ?
C15 N3 H3 124.2 . . ?
N1 C1 C2 109.3(6) . . ?
N1 C1 C16 117.6(6) . . ?
C16 C1 C2 131.9(6) . . ?
C1 C2 Br1 128.7(6) . . ?
C3 C2 Br1 125.0(6) . . ?
C3 C2 C1 106.2(6) . . ?
C2 C3 Br2 124.0(5) . . ?
C2 C3 C4 105.8(6) . . ?
C4 C3 Br2 129.9(5) . . ?
N1 C4 C3 108.6(6) . . ?
N1 C4 C5 119.9(6) . . ?
C5 C4 C3 131.4(7) . . ?
C4 C5 C17 119.7(6) . . ?
C6 C5 C4 118.3(6) . . ?
C6 C5 C17 122.0(6) . . ?
N2 C6 C5 123.9(6) . . ?
N2 C6 C7 107.2(5) . . ?
C5 C6 C7 128.8(6) . . ?
C6 C7 Br3 128.2(5) . . ?
C8 C7 Br3 123.5(5) . . ?
C8 C7 C6 108.0(5) . . ?
C7 C8 Br4 123.4(5) . . ?
C7 C8 C9 106.6(5) . . ?
C9 C8 Br4 129.4(5) . . ?
N2 C9 C8 108.5(5) . . ?
N2 C9 C10 122.9(5) . . ?
C10 C9 C8 128.6(6) . . ?
C9 C10 C24 116.0(5) . . ?
C11 C10 C9 129.1(5) . . ?
C11 C10 C24 114.9(5) . . ?
C10 C11 C12 130.5(6) . . ?
C10 C11 C31 118.4(5) . . ?
C12 C11 C31 111.1(5) . . ?
N3 C12 C11 126.2(6) . . ?
N3 C12 C13 106.3(5) . . ?
C11 C12 C13 127.5(6) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 C12 108.3(6) . . ?
C14 C13 H13 125.9 . . ?
C13 C14 H14 126.1 . . ?
C13 C14 C15 107.7(6) . . ?
C15 C14 H14 126.1 . . ?
N3 C15 C14 106.0(6) . . ?
N3 C15 C16 124.2(6) . . ?
C16 C15 C14 129.7(6) . . ?
C1 C16 C38 122.9(6) . . ?
C15 C16 C1 120.0(6) . . ?
C15 C16 C38 117.0(6) . . ?
C18 C17 C5 120.8(7) . . ?
C22 C17 C5 120.3(7) . . ?
C22 C17 C18 118.9(7) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(8) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.5(9) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 C21 118.4(9) . . ?
C19 C20 C23 121.4(10) . . ?
C21 C20 C23 120.1(10) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.5(8) . . ?
C22 C21 H21 120.2 . . ?
C17 C22 C21 120.7(8) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C10 119.8(6) . . ?
C29 C24 C10 122.2(6) . . ?
C29 C24 C25 118.0(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(6) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 118.8 . . ?
C27 C26 C25 122.4(6) . . ?
C27 C26 H26 118.8 . . ?
C26 C27 C28 116.6(6) . . ?
C26 C27 C30 121.7(7) . . ?
C28 C27 C30 121.8(7) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 121.9(7) . . ?
C29 C28 H28 119.0 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.1(6) . . ?
C28 C29 H29 119.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C11 122.0(6) . . ?
C32 C31 C36 118.8(6) . . ?
C36 C31 C11 119.1(6) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(6) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(7) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 118.4(7) . . ?
C33 C34 C37 120.1(7) . . ?
C35 C34 C37 121.4(7) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(7) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.7(7) . . ?
C35 C36 H36 119.7 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C16 122.1(6) . . ?
C39 C38 C43 118.8(7) . . ?
C43 C38 C16 119.2(7) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(7) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(9) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 C44 120.3(11) . . ?
C42 C41 C40 118.9(8) . . ?
C42 C41 C44 120.8(10) . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.6(9) . . ?
C43 C42 H42 119.2 . . ?
C38 C43 H43 120.3 . . ?
C42 C43 C38 119.3(8) . . ?
C42 C43 H43 120.3 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
Br1 C2 C3 Br2 -4.2(10) . . . . ?
Br1 C2 C3 C4 -178.7(5) . . . . ?
Br2 C3 C4 N1 -176.1(5) . . . . ?
Br2 C3 C4 C5 -0.7(12) . . . . ?
Br3 C7 C8 Br4 3.9(8) . . . . ?
Br3 C7 C8 C9 175.7(4) . . . . ?
Br4 C8 C9 N2 170.1(4) . . . . ?
Br4 C8 C9 C10 -11.8(9) . . . . ?
N1 C1 C2 Br1 -178.1(5) . . . . ?
N1 C1 C2 C3 5.3(8) . . . . ?
N1 C1 C16 C15 -11.8(10) . . . . ?
N1 C1 C16 C38 171.6(6) . . . . ?
N1 C4 C5 C6 12.0(10) . . . . ?
N1 C4 C5 C17 -169.7(6) . . . . ?
N2 C6 C7 Br3 -175.2(4) . . . . ?
N2 C6 C7 C8 -1.2(7) . . . . ?
N2 C9 C10 C11 -16.7(10) . . . . ?
N2 C9 C10 C24 164.7(5) . . . . ?
N3 C12 C13 C14 -2.1(7) . . . . ?
N3 C15 C16 C1 -4.0(10) . . . . ?
N3 C15 C16 C38 172.8(6) . . . . ?
C1 N1 C4 C3 5.5(8) . . . . ?
C1 N1 C4 C5 -170.5(6) . . . . ?
C1 C2 C3 Br2 172.6(5) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C1 C16 C38 C39 118.9(8) . . . . ?
C1 C16 C38 C43 -62.0(10) . . . . ?
C2 C1 C16 C15 153.9(7) . . . . ?
C2 C1 C16 C38 -22.7(12) . . . . ?
C2 C3 C4 N1 -2.0(8) . . . . ?
C2 C3 C4 C5 173.3(7) . . . . ?
C3 C4 C5 C6 -163.0(7) . . . . ?
C3 C4 C5 C17 15.4(11) . . . . ?
C4 N1 C1 C2 -6.8(8) . . . . ?
C4 N1 C1 C16 162.0(6) . . . . ?
C4 C5 C6 N2 17.1(10) . . . . ?
C4 C5 C6 C7 -160.3(6) . . . . ?
C4 C5 C17 C18 65.2(10) . . . . ?
C4 C5 C17 C22 -111.4(8) . . . . ?
C5 C6 C7 Br3 2.6(10) . . . . ?
C5 C6 C7 C8 176.6(7) . . . . ?
C5 C17 C18 C19 -178.4(7) . . . . ?
C5 C17 C22 C21 174.7(7) . . . . ?
C6 N2 C9 C8 0.3(7) . . . . ?
C6 N2 C9 C10 -177.9(5) . . . . ?
C6 C5 C17 C18 -116.5(8) . . . . ?
C6 C5 C17 C22 66.9(9) . . . . ?
C6 C7 C8 Br4 -170.5(4) . . . . ?
C6 C7 C8 C9 1.4(7) . . . . ?
C7 C8 C9 N2 -1.1(7) . . . . ?
C7 C8 C9 C10 177.0(6) . . . . ?
C8 C9 C10 C11 165.4(6) . . . . ?
C8 C9 C10 C24 -13.1(9) . . . . ?
C9 N2 C6 C5 -177.4(6) . . . . ?
C9 N2 C6 C7 0.5(7) . . . . ?
C9 C10 C11 C12 0.5(11) . . . . ?
C9 C10 C11 C31 -177.7(6) . . . . ?
C9 C10 C24 C25 -69.3(7) . . . . ?
C9 C10 C24 C29 111.9(7) . . . . ?
C10 C11 C12 N3 3.1(10) . . . . ?
C10 C11 C12 C13 -174.8(6) . . . . ?
C10 C11 C31 C32 -75.7(7) . . . . ?
C10 C11 C31 C36 108.5(7) . . . . ?
C10 C24 C25 C26 -179.2(6) . . . . ?
C10 C24 C29 C28 178.8(6) . . . . ?
C11 C10 C24 C25 112.0(6) . . . . ?
C11 C10 C24 C29 -66.8(8) . . . . ?
C11 C12 C13 C14 176.2(6) . . . . ?
C11 C31 C32 C33 -174.6(5) . . . . ?
C11 C31 C36 C35 176.7(6) . . . . ?
C12 N3 C15 C14 -1.0(7) . . . . ?
C12 N3 C15 C16 -178.1(6) . . . . ?
C12 C11 C31 C32 105.7(6) . . . . ?
C12 C11 C31 C36 -70.1(7) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 N3 -0.4(7) . . . . ?
C13 C14 C15 C16 176.6(7) . . . . ?
C14 C15 C16 C1 179.6(6) . . . . ?
C14 C15 C16 C38 -3.7(11) . . . . ?
C15 N3 C12 C11 -176.4(5) . . . . ?
C15 N3 C12 C13 1.8(7) . . . . ?
C15 C16 C38 C39 -57.8(10) . . . . ?
C15 C16 C38 C43 121.4(8) . . . . ?
C16 C1 C2 Br1 15.4(12) . . . . ?
C16 C1 C2 C3 -161.3(7) . . . . ?
C16 C38 C39 C40 -179.2(7) . . . . ?
C16 C38 C43 C42 -179.8(8) . . . . ?
C17 C5 C6 N2 -161.2(6) . . . . ?
C17 C5 C6 C7 21.4(11) . . . . ?
C17 C18 C19 C20 4.1(14) . . . . ?
C18 C17 C22 C21 -2.0(11) . . . . ?
C18 C19 C20 C21 -2.5(14) . . . . ?
C18 C19 C20 C23 -179.9(8) . . . . ?
C19 C20 C21 C22 -1.4(13) . . . . ?
C20 C21 C22 C17 3.6(12) . . . . ?
C22 C17 C18 C19 -1.8(12) . . . . ?
C23 C20 C21 C22 176.1(7) . . . . ?
C24 C10 C11 C12 179.1(6) . . . . ?
C24 C10 C11 C31 0.8(8) . . . . ?
C24 C25 C26 C27 1.5(10) . . . . ?
C25 C24 C29 C28 0.0(10) . . . . ?
C25 C26 C27 C28 -2.1(10) . . . . ?
C25 C26 C27 C30 178.4(6) . . . . ?
C26 C27 C28 C29 1.7(10) . . . . ?
C27 C28 C29 C24 -0.7(11) . . . . ?
C29 C24 C25 C26 -0.4(9) . . . . ?
C30 C27 C28 C29 -178.8(7) . . . . ?
C31 C11 C12 N3 -178.5(6) . . . . ?
C31 C11 C12 C13 3.6(9) . . . . ?
C31 C32 C33 C34 -1.9(9) . . . . ?
C32 C31 C36 C35 0.7(9) . . . . ?
C32 C33 C34 C35 0.5(10) . . . . ?
C32 C33 C34 C37 -179.4(6) . . . . ?
C33 C34 C35 C36 1.5(10) . . . . ?
C34 C35 C36 C31 -2.1(10) . . . . ?
C36 C31 C32 C33 1.3(9) . . . . ?
C37 C34 C35 C36 -178.6(6) . . . . ?
C38 C39 C40 C41 -1.2(13) . . . . ?
C39 C38 C43 C42 -0.6(13) . . . . ?
C39 C40 C41 C42 -0.3(15) . . . . ?
C39 C40 C41 C44 178.2(8) . . . . ?
C40 C41 C42 C43 1.4(17) . . . . ?
C41 C42 C43 C38 -0.9(16) . . . . ?
C43 C38 C39 C40 1.6(12) . . . . ?
C44 C41 C42 C43 -177.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
