# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ri251_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2203243'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2022-08-24 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
guglielmo.risi@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H44 Br2 N4'
_chemical_formula_sum            'C62 H44 Br2 N4'
_chemical_formula_weight         1004.83
_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 0.0181 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                   6.5334(6)
_cell_length_b                   25.031(2)
_cell_length_c                   15.1033(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.382(3)
_cell_angle_gamma                90
_cell_volume                     2412.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.868
_cell_measurement_theta_min      3.478
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.612
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0368 after correction.
The Ratio of minimum to maximum transmission is 0.8789.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14983
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.898
_diffrn_reflns_theta_min         3.531
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3963
_reflns_number_total             4367
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+1.1284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0776
_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:
 C6(H6), C16(H16), C8(H8), C2(H2), C3(H3), C9(H9), C18(H18), C12(H12),
 C11(H11), C19(H19), C15(H15), C14(H14), C27(H27), C21(H21), C25(H25), C24(H24),
  C31(H31), C28(H28), C29(H29), C22(H22), C23(H23), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.85515(3) 0.43021(2) 1.01659(2) 0.03395(9) Uani 1 1 d . . . . .
N1 N 0.1878(2) 0.54548(5) 0.47006(9) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.6607(3) 0.72454(6) 0.08400(11) 0.0343(4) Uani 1 1 d . . . . .
C17 C 0.1056(2) 0.51096(6) 0.52083(11) 0.0161(3) Uani 1 1 d . . . . .
C4 C 0.5183(3) 0.49962(6) 0.73608(11) 0.0186(3) Uani 1 1 d . . . . .
C7 C 0.3791(3) 0.56574(6) 0.50528(11) 0.0170(3) Uani 1 1 d . . . . .
C5 C 0.4057(2) 0.51646(6) 0.64449(11) 0.0168(3) Uani 1 1 d . . . . .
C6 C 0.4916(2) 0.55241(6) 0.59170(11) 0.0183(3) Uani 1 1 d . . . . .
H6 H 0.625678 0.567665 0.614546 0.022 Uiso 1 1 calc R U . . .
C16 C 0.2089(2) 0.49523(6) 0.60720(11) 0.0178(3) Uani 1 1 d . . . . .
H16 H 0.145830 0.470242 0.640474 0.021 Uiso 1 1 calc R U . . .
C10 C 0.4473(3) 0.64713(6) 0.29633(11) 0.0208(3) Uani 1 1 d . . . . .
C8 C 0.4700(3) 0.60212(6) 0.44719(11) 0.0193(3) Uani 1 1 d . . . . .
H8 H 0.607841 0.615349 0.469161 0.023 Uiso 1 1 calc R U . . .
C2 C 0.5054(3) 0.46889(7) 0.88718(12) 0.0255(4) Uani 1 1 d . . . . .
H2 H 0.427634 0.461414 0.932164 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4068(3) 0.48861(7) 0.80326(12) 0.0237(4) Uani 1 1 d . . . . .
H3 H 0.259919 0.494806 0.791028 0.028 Uiso 1 1 calc R U . . .
C1 C 0.7185(3) 0.46032(7) 0.90420(11) 0.0233(4) Uani 1 1 d . . . . .
C9 C 0.3664(3) 0.61721(6) 0.36498(11) 0.0200(3) Uani 1 1 d . . . . .
H9 H 0.222791 0.607358 0.348998 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7344(3) 0.49208(7) 0.75666(12) 0.0223(4) Uani 1 1 d . . . . .
H18 H 0.813921 0.500643 0.712786 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3816(3) 0.68416(7) 0.14430(12) 0.0277(4) Uani 1 1 d . . . . .
H12 H 0.286652 0.691168 0.088464 0.033 Uiso 1 1 calc R U . . .
C11 C 0.3128(3) 0.65826(7) 0.21356(12) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.169978 0.647812 0.204391 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8348(3) 0.47230(7) 0.84018(12) 0.0257(4) Uani 1 1 d . . . . .
H19 H 0.982206 0.466964 0.853513 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7903(3) 0.76992(7) 0.09722(12) 0.0251(4) Uani 1 1 d . . . . .
C15 C 0.6567(3) 0.66348(7) 0.30808(12) 0.0244(4) Uani 1 1 d . . . . .
H15 H 0.751795 0.656533 0.363907 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5970(3) 0.70112(7) -0.00402(12) 0.0281(4) Uani 1 1 d . . . . .
C13 C 0.5900(3) 0.69988(7) 0.15661(12) 0.0262(4) Uani 1 1 d . . . . .
C14 C 0.7265(3) 0.68957(7) 0.23948(12) 0.0273(4) Uani 1 1 d . . . . .
H14 H 0.868699 0.700578 0.248792 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6631(3) 0.64972(8) -0.01802(13) 0.0310(4) Uani 1 1 d . . . . .
H27 H 0.751364 0.630934 0.030122 0.037 Uiso 1 1 calc R U . . .
C21 C 0.9201(3) 0.78129(8) 0.03709(13) 0.0303(4) Uani 1 1 d . . . . .
H21 H 0.922088 0.758135 -0.012557 0.036 Uiso 1 1 calc R U . . .
C25 C 0.7910(3) 0.80442(7) 0.16983(13) 0.0288(4) Uani 1 1 d . . . . .
H25 H 0.702871 0.797279 0.210945 0.035 Uiso 1 1 calc R U . . .
C24 C 0.9192(3) 0.84890(8) 0.18229(14) 0.0322(4) Uani 1 1 d . . . . .
H24 H 0.919827 0.871900 0.232388 0.039 Uiso 1 1 calc R U . . .
C31 C 0.4705(4) 0.72845(8) -0.07443(14) 0.0367(5) Uani 1 1 d . . . . .
H31 H 0.426061 0.763769 -0.065239 0.044 Uiso 1 1 calc R U . . .
C28 C 0.6005(3) 0.62582(8) -0.10212(14) 0.0353(4) Uani 1 1 d . . . . .
H28 H 0.646099 0.590641 -0.111532 0.042 Uiso 1 1 calc R U . . .
C29 C 0.4730(3) 0.65265(9) -0.17192(14) 0.0375(5) Uani 1 1 d . . . . .
H29 H 0.428933 0.635903 -0.229289 0.045 Uiso 1 1 calc R U . . .
C22 C 1.0461(3) 0.82654(9) 0.05016(14) 0.0357(5) Uani 1 1 d . . . . .
H22 H 1.132901 0.834328 0.008773 0.043 Uiso 1 1 calc R U . . .
C23 C 1.0469(3) 0.86026(8) 0.12224(14) 0.0365(5) Uani 1 1 d . . . . .
H23 H 1.134145 0.891012 0.130783 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4083(4) 0.70433(9) -0.15867(14) 0.0420(5) Uani 1 1 d . . . . .
H30 H 0.321605 0.723158 -0.207206 0.050 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 C1 1.8964(17) . ?
N1 C17 1.341(2) . ?
N1 C7 1.348(2) . ?
N2 C20 1.405(2) . ?
N2 C26 1.431(2) . ?
N2 C13 1.419(2) . ?
C17 C17 1.493(3) 3_566 ?
C17 C16 1.391(2) . ?
C4 C5 1.482(2) . ?
C4 C3 1.398(2) . ?
C4 C18 1.392(2) . ?
C7 C6 1.394(2) . ?
C7 C8 1.475(2) . ?
C5 C6 1.397(2) . ?
C5 C16 1.394(2) . ?
C6 H6 0.9500 . ?
C16 H16 0.9500 . ?
C10 C9 1.466(2) . ?
C10 C11 1.393(3) . ?
C10 C15 1.402(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.335(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(3) . ?
C2 C1 1.377(3) . ?
C3 H3 0.9500 . ?
C1 C19 1.385(2) . ?
C9 H9 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(2) . ?
C12 C13 1.391(3) . ?
C11 H11 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.398(2) . ?
C20 C25 1.395(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(2) . ?
C26 C27 1.388(3) . ?
C26 C31 1.380(3) . ?
C13 C14 1.397(3) . ?
C14 H14 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(3) . ?
C23 H23 0.9500 . ?
C30 H30 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
C17 N1 C7 117.88(14) . . ?
C20 N2 C26 120.63(14) . . ?
C20 N2 C13 121.86(15) . . ?
C13 N2 C26 117.51(14) . . ?
N1 C17 C17 116.29(18) . 3_566 ?
N1 C17 C16 123.06(15) . . ?
C16 C17 C17 120.65(17) . 3_566 ?
C3 C4 C5 120.11(15) . . ?
C18 C4 C5 121.59(14) . . ?
C18 C4 C3 118.24(16) . . ?
N1 C7 C6 122.50(14) . . ?
N1 C7 C8 117.07(14) . . ?
C6 C7 C8 120.41(15) . . ?
C6 C5 C4 122.40(15) . . ?
C16 C5 C4 119.95(14) . . ?
C16 C5 C6 117.63(15) . . ?
C7 C6 C5 119.52(15) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C17 C16 C5 119.41(14) . . ?
C17 C16 H16 120.3 . . ?
C5 C16 H16 120.3 . . ?
C11 C10 C9 118.87(15) . . ?
C11 C10 C15 117.76(15) . . ?
C15 C10 C9 123.32(16) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.65(15) . . ?
C9 C8 H8 118.7 . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.68(16) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.48(16) . . ?
C2 C3 H3 119.3 . . ?
C2 C1 Br1 119.47(13) . . ?
C2 C1 C19 121.34(16) . . ?
C19 C1 Br1 119.18(13) . . ?
C10 C9 H9 116.0 . . ?
C8 C9 C10 127.92(16) . . ?
C8 C9 H9 116.0 . . ?
C4 C18 H18 119.6 . . ?
C19 C18 C4 120.82(15) . . ?
C19 C18 H18 119.6 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.91(17) . . ?
C13 C12 H12 120.0 . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.77(17) . . ?
C12 C11 H11 119.1 . . ?
C1 C19 H19 120.3 . . ?
C18 C19 C1 119.38(16) . . ?
C18 C19 H19 120.3 . . ?
C21 C20 N2 120.20(17) . . ?
C25 C20 N2 120.81(15) . . ?
C25 C20 C21 118.98(17) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.85(17) . . ?
C14 C15 H15 119.6 . . ?
C27 C26 N2 118.92(18) . . ?
C31 C26 N2 121.30(18) . . ?
C31 C26 C27 119.77(18) . . ?
C12 C13 N2 119.42(17) . . ?
C12 C13 C14 119.10(15) . . ?
C14 C13 N2 121.45(17) . . ?
C15 C14 C13 120.60(17) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.02(19) . . ?
C28 C27 H27 120.0 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.80(18) . . ?
C22 C21 H21 120.1 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.37(17) . . ?
C24 C25 H25 119.8 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.54(19) . . ?
C23 C24 H24 119.7 . . ?
C26 C31 H31 120.0 . . ?
C26 C31 C30 120.0(2) . . ?
C30 C31 H31 120.0 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.34(19) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.94(19) . . ?
C30 C29 H29 120.0 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.93(18) . . ?
C23 C22 H22 119.5 . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.37(18) . . ?
C22 C23 H23 120.3 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?

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 C1 C19 C18 177.21(14) . . . . ?
N1 C17 C16 C5 1.0(2) . . . . ?
N1 C7 C6 C5 0.5(2) . . . . ?
N1 C7 C8 C9 3.5(2) . . . . ?
N2 C20 C21 C22 179.33(19) . . . . ?
N2 C20 C25 C24 179.94(18) . . . . ?
N2 C26 C27 C28 178.82(17) . . . . ?
N2 C26 C31 C30 -178.87(18) . . . . ?
N2 C13 C14 C15 -177.24(17) . . . . ?
C17 N1 C7 C6 -0.5(2) . . . . ?
C17 N1 C7 C8 177.87(14) . . . . ?
C17 C17 C16 C5 -179.83(16) 3_566 . . . ?
C4 C5 C6 C7 178.66(14) . . . . ?
C4 C5 C16 C17 -179.38(14) . . . . ?
C4 C18 C19 C1 -0.6(3) . . . . ?
C7 N1 C17 C17 -179.47(15) . . . 3_566 ?
C7 N1 C17 C16 -0.2(2) . . . . ?
C7 C8 C9 C10 -171.30(15) . . . . ?
C5 C4 C3 C2 174.97(16) . . . . ?
C5 C4 C18 C19 -174.81(16) . . . . ?
C6 C7 C8 C9 -178.15(15) . . . . ?
C6 C5 C16 C17 -0.9(2) . . . . ?
C16 C5 C6 C7 0.3(2) . . . . ?
C10 C15 C14 C13 -0.4(3) . . . . ?
C8 C7 C6 C5 -177.84(14) . . . . ?
C2 C1 C19 C18 -1.5(3) . . . . ?
C3 C4 C5 C6 146.36(16) . . . . ?
C3 C4 C5 C16 -35.3(2) . . . . ?
C3 C4 C18 C19 2.4(3) . . . . ?
C3 C2 C1 Br1 -177.08(14) . . . . ?
C3 C2 C1 C19 1.7(3) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C9 C10 C11 C12 -176.94(16) . . . . ?
C9 C10 C15 C14 177.13(16) . . . . ?
C18 C4 C5 C6 -36.5(2) . . . . ?
C18 C4 C5 C16 141.90(16) . . . . ?
C18 C4 C3 C2 -2.3(3) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C11 C10 C9 C8 179.06(16) . . . . ?
C11 C10 C15 C14 -0.2(3) . . . . ?
C11 C12 C13 N2 177.59(16) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C20 N2 C26 C27 115.7(2) . . . . ?
C20 N2 C26 C31 -64.8(3) . . . . ?
C20 N2 C13 C12 135.9(2) . . . . ?
C20 N2 C13 C14 -46.0(3) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C20 C25 C24 C23 0.8(3) . . . . ?
C15 C10 C9 C8 1.7(3) . . . . ?
C15 C10 C11 C12 0.5(3) . . . . ?
C26 N2 C20 C21 -23.8(3) . . . . ?
C26 N2 C20 C25 155.86(19) . . . . ?
C26 N2 C13 C12 -44.8(3) . . . . ?
C26 N2 C13 C14 133.26(19) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C26 C31 C30 C29 0.2(3) . . . . ?
C13 N2 C20 C21 155.53(19) . . . . ?
C13 N2 C20 C25 -24.8(3) . . . . ?
C13 N2 C26 C27 -63.6(2) . . . . ?
C13 N2 C26 C31 115.9(2) . . . . ?
C13 C12 C11 C10 -0.2(3) . . . . ?
C27 C26 C31 C30 0.6(3) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C25 C20 C21 C22 -0.3(3) . . . . ?
C25 C24 C23 C22 -0.4(3) . . . . ?
C31 C26 C27 C28 -0.6(3) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?

_olex2_date_sample_data_collection 2020-12-04
_olex2_date_sample_submission    2020-11-08
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id RI258
_olex2_submission_special_instructions 'No special instructions were received'
