# Electronic Supplementary Material (ESI) for ChemComm.
# 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_ok
_database_code_depnum_ccdc_archive 'CCDC 2023464'
loop_
_audit_author_name
_audit_author_address
mcpb
;Institute of Crystalline Materials, Shanxi University, Taiyuan
China
;
_audit_update_record             
;
2020-08-15 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_audit_creation_date             2019-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Br7 Cs Pb2, C6 H18 N2'
_chemical_formula_sum            'C6 H18 Br7 Cs N2 Pb2'
_chemical_formula_weight         1224.88
_chemical_absolute_configuration unk
_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'
Cs Cs -0.3680 2.1192 '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'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x+1/2, -y, z'
4 '-x+1/2, y, z+1/2'

_cell_length_a                   8.2772(5)
_cell_length_b                   8.0905(4)
_cell_length_c                   35.589(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2383.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6501
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    27.340
_exptl_absorpt_correction_T_max  0.3334
_exptl_absorpt_correction_T_min  0.1503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1423 before and 0.0699 after correction. The Ratio of minimum to maximum transmission is 0.4508. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            33423
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.77
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX3 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3287
_reflns_number_total             5263
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.203
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         5263
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0348P)²+11.1215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(3)
 0.51(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C6-C2
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C3-C2 = C4-C3 = C5-C4
 1.5 with sigma of 0.02
 C1-C6
 2.3 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Ternary CH refined with riding coordinates:
 C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C5(H5A,H5B), C1(H1D,H1E)
5.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pb1 Pb 0.62703(5) 0.25127(5) 0.442973(9) 0.03428(13) Uani 1 d . . . .
Pb2 Pb 0.62635(5) 0.25071(6) 0.611087(9) 0.03307(14) Uani 1 d . . . .
Br6 Br 0.92262(16) 0.04768(16) 0.59846(5) 0.0553(5) Uani 1 d . . . .
Br1 Br 0.6547(2) 0.1912(2) 0.36166(4) 0.0695(6) Uani 1 d . . . .
Br3 Br 0.4237(2) -0.0497(2) 0.45419(5) 0.0617(5) Uani 1 d . . . .
Br7 Br 0.6518(2) 0.1889(2) 0.69181(5) 0.0591(5) Uani 1 d . . . .
Br5 Br 0.32248(17) 0.44364(18) 0.62073(5) 0.0642(5) Uani 1 d . . . .
Br2 Br 0.8232(2) 0.5552(2) 0.43066(6) 0.0740(7) Uani 1 d . . . .
Br4 Br 0.62267(14) 0.31033(14) 0.52695(14) 0.0744(3) Uani 1 d . . . .
Cs1 Cs 1.17747(9) 0.23509(8) 0.52725(11) 0.0726(2) Uani 1 d . . . .
N1 N 0.5845(14) -0.2142(14) 0.3744(4) 0.068(4) Uani 1 d . . . U
H1A H 0.6167 -0.1118 0.3692 0.082 Uiso 1 calc . . GR .
H1B H 0.6518 -0.2592 0.3911 0.082 Uiso 1 calc . . GR .
H1C H 0.4852 -0.2114 0.3840 0.082 Uiso 1 calc . . GR .
C4 C 0.6964(13) -0.2500(13) 0.3094(3) 0.050(3) Uani 1 d . . D U
H4A H 0.8010 -0.2442 0.3216 0.060 Uiso 1 calc . . R .
H4B H 0.6618 -0.1368 0.3055 0.060 Uiso 1 calc . . R .
C3 C 0.726(2) -0.3196(13) 0.2715(3) 0.090(5) Uani 1 d . . D .
H3A H 0.7695 -0.4303 0.2743 0.108 Uiso 1 calc . . R .
H3B H 0.6237 -0.3289 0.2585 0.108 Uiso 1 calc . . R .
C5 C 0.5843(16) -0.3210(15) 0.3373(3) 0.076(4) Uani 1 d . . D .
H5A H 0.6166 -0.4334 0.3431 0.091 Uiso 1 calc . . R .
H5B H 0.4761 -0.3241 0.3269 0.091 Uiso 1 calc . . R .
C2 C 0.8383(15) -0.2224(18) 0.2479(3) 0.122(7) Uani 1 d . . D .
H2 H 0.7984 -0.1088 0.2456 0.147 Uiso 1 calc . . R .
C1 C 0.8219(17) -0.3076(19) 0.2114(4) 0.079(5) Uani 1 d . . D .
H1D H 0.7124 -0.2938 0.2022 0.095 Uiso 1 calc . . R .
H1E H 0.8410 -0.4249 0.2149 0.095 Uiso 1 calc . . R .
N2 N 0.9406(17) -0.2404(14) 0.1822(3) 0.064(4) Uani 1 d . . . .
H2A H 0.9422 -0.3072 0.1624 0.077 Uiso 1 calc . . GR .
H2B H 1.0390 -0.2352 0.1922 0.077 Uiso 1 calc . . GR .
H2C H 0.9097 -0.1398 0.1751 0.077 Uiso 1 calc . . GR .
C6 C 1.0031(15) -0.221(3) 0.2630(5) 0.203(12) Uani 1 d . . D .
H6A H 1.0043 -0.1615 0.2864 0.305 Uiso 1 calc . . GR .
H6B H 1.0739 -0.1669 0.2455 0.305 Uiso 1 calc . . GR .
H6C H 1.0390 -0.3320 0.2671 0.305 Uiso 1 calc . . GR .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pb1 0.0333(2) 0.0364(2) 0.0331(3) -0.0008(2) -0.0005(2) 0.00057(19)
Pb2 0.0269(2) 0.0320(2) 0.0403(3) -0.0001(2) 0.0010(2) 0.0006(2)
Br6 0.0371(6) 0.0452(6) 0.0835(12) 0.0016(7) 0.0032(7) 0.0177(6)
Br1 0.0817(11) 0.0941(11) 0.0327(9) -0.0115(8) -0.0029(8) 0.0044(9)
Br3 0.0574(8) 0.0635(9) 0.0641(12) -0.0049(9) 0.0016(9) -0.0264(8)
Br7 0.0719(11) 0.0586(8) 0.0469(11) 0.0050(8) -0.0052(9) -0.0071(9)
Br5 0.0584(7) 0.0641(8) 0.0702(11) 0.0094(8) 0.0104(8) 0.0358(7)
Br2 0.0521(9) 0.0533(9) 0.1166(17) 0.0171(10) -0.0222(10) -0.0211(8)
Br4 0.0983(8) 0.0924(7) 0.0324(6) -0.007(3) 0.003(3) -0.0206(6)
Cs1 0.0794(4) 0.0796(4) 0.0589(4) 0.0042(17) -0.005(3) -0.0162(3)
N1 0.060(6) 0.074(7) 0.070(8) -0.014(6) 0.025(6) -0.008(5)
C4 0.058(5) 0.040(5) 0.051(6) 0.005(5) 0.014(5) -0.017(4)
C3 0.173(14) 0.078(7) 0.018(8) 0.005(8) 0.031(9) 0.017(14)
C5 0.122(11) 0.054(7) 0.051(8) -0.018(6) 0.060(8) -0.014(8)
C2 0.196(18) 0.096(12) 0.074(13) -0.031(9) 0.072(12) -0.069(11)
C1 0.066(9) 0.085(10) 0.086(13) -0.011(9) 0.020(9) 0.007(8)
N2 0.105(10) 0.060(7) 0.026(7) -0.002(6) -0.008(6) -0.020(7)
C6 0.074(10) 0.47(4) 0.064(14) -0.003(19) 0.007(10) -0.123(16)

_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
Pb1 Br1 2.9434(16) . ?
Pb1 Br3 2.9750(17) 3 ?
Pb1 Br3 2.9865(17) . ?
Pb1 Br2 2.9787(17) . ?
Pb1 Br2 2.9951(17) 3_465 ?
Pb1 Br4 3.027(5) . ?
Pb2 Br6 2.9856(14) . ?
Pb2 Br6 2.9788(14) 3_455 ?
Pb2 Br7 2.9239(18) . ?
Pb2 Br5 2.9800(15) . ?
Pb2 Br5 2.9779(15) 3_565 ?
Pb2 Br4 3.033(5) . ?
Br6 Pb2 2.9788(14) 3 ?
Br6 Cs1 3.629(3) . ?
Br6 Cs1 3.972(3) 3_455 ?
Br3 Pb1 2.9750(17) 3_455 ?
Br3 Cs1 3.664(3) 3_455 ?
Br3 Cs1 4.028(3) 1_455 ?
Br5 Pb2 2.9779(15) 3_465 ?
Br5 Cs1 3.919(4) 1_455 ?
Br2 Pb1 2.9951(17) 3_565 ?
Br2 Cs1 4.019(4) 3_465 ?
Br4 Cs1 3.7057(13) 3_465 ?
Br4 Cs1 3.7350(14) 1_455 ?
Cs1 Br6 3.972(3) 3 ?
Cs1 Br3 3.664(3) 3 ?
Cs1 Br3 4.028(3) 1_655 ?
Cs1 Br5 3.919(4) 1_655 ?
Cs1 Br2 4.019(4) 3_565 ?
Cs1 Br4 3.7350(14) 1_655 ?
Cs1 Br4 3.7057(13) 3_565 ?
Cs1 Cs1 5.6212(9) 3 ?
Cs1 Cs1 5.6212(9) 3_455 ?
N1 C5 1.579(17) . ?
C4 C3 1.482(13) . ?
C4 C5 1.474(12) . ?
C3 C2 1.479(14) . ?
C2 C1 1.475(14) . ?
C2 C6 1.466(14) . ?
C1 N2 1.529(19) . ?

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
Br1 Pb1 Br3 88.69(5) . 3 ?
Br1 Pb1 Br3 92.33(5) . . ?
Br1 Pb1 Br2 90.45(6) . 3_465 ?
Br1 Pb1 Br2 87.08(6) . . ?
Br1 Pb1 Br4 176.19(4) . . ?
Br3 Pb1 Br3 90.01(2) 3 . ?
Br3 Pb1 Br2 178.20(5) 3 3_465 ?
Br3 Pb1 Br2 91.28(5) 3 . ?
Br3 Pb1 Br2 88.44(5) . 3_465 ?
Br3 Pb1 Br4 89.43(4) . . ?
Br3 Pb1 Br4 87.93(5) 3 . ?
Br2 Pb1 Br3 178.57(5) . . ?
Br2 Pb1 Br2 90.26(2) . 3_465 ?
Br2 Pb1 Br4 92.98(5) 3_465 . ?
Br2 Pb1 Br4 91.23(5) . . ?
Br6 Pb2 Br6 89.794(19) 3_455 . ?
Br6 Pb2 Br5 87.94(4) 3_455 . ?
Br6 Pb2 Br4 86.97(4) . . ?
Br6 Pb2 Br4 88.53(4) 3_455 . ?
Br7 Pb2 Br6 92.88(5) . 3_455 ?
Br7 Pb2 Br6 89.68(5) . . ?
Br7 Pb2 Br5 92.14(5) . . ?
Br7 Pb2 Br5 89.40(5) . 3_565 ?
Br7 Pb2 Br4 176.37(5) . . ?
Br5 Pb2 Br6 177.16(5) . . ?
Br5 Pb2 Br6 91.52(4) 3_565 . ?
Br5 Pb2 Br6 177.37(5) 3_565 3_455 ?
Br5 Pb2 Br5 90.68(2) 3_565 . ?
Br5 Pb2 Br4 91.25(4) . . ?
Br5 Pb2 Br4 89.26(4) 3_565 . ?
Pb2 Br6 Pb2 152.65(6) 3 . ?
Pb2 Br6 Cs1 85.33(4) 3 3_455 ?
Pb2 Br6 Cs1 110.65(4) . . ?
Pb2 Br6 Cs1 89.62(4) . 3_455 ?
Pb2 Br6 Cs1 96.60(4) 3 . ?
Cs1 Br6 Cs1 95.27(10) . 3_455 ?
Pb1 Br3 Pb1 153.40(7) 3_455 . ?
Pb1 Br3 Cs1 110.12(5) 3_455 3_455 ?
Pb1 Br3 Cs1 84.56(4) . 1_455 ?
Pb1 Br3 Cs1 89.00(4) 3_455 1_455 ?
Pb1 Br3 Cs1 96.06(5) . 3_455 ?
Cs1 Br3 Cs1 93.80(10) 3_455 1_455 ?
Pb2 Br5 Pb2 151.86(6) 3_465 . ?
Pb2 Br5 Cs1 95.32(4) 3_465 1_455 ?
Pb2 Br5 Cs1 86.29(4) . 1_455 ?
Pb1 Br2 Pb1 150.20(7) . 3_565 ?
Pb1 Br2 Cs1 93.39(5) . 3_465 ?
Pb1 Br2 Cs1 84.61(5) 3_565 3_465 ?
Pb1 Br4 Pb2 161.72(4) . . ?
Pb1 Br4 Cs1 99.09(12) . 3_465 ?
Pb1 Br4 Cs1 89.36(10) . 1_455 ?
Pb2 Br4 Cs1 98.85(12) . 3_465 ?
Pb2 Br4 Cs1 88.93(10) . 1_455 ?
Cs1 Br4 Cs1 106.41(3) 3_465 1_455 ?
Br6 Cs1 Br6 67.09(6) . 3 ?
Br6 Cs1 Br3 120.40(4) . 1_655 ?
Br6 Cs1 Br3 79.86(3) 3 1_655 ?
Br6 Cs1 Br3 89.50(3) . 3 ?
Br6 Cs1 Br5 76.41(8) . 1_655 ?
Br6 Cs1 Br2 161.47(7) . 3_565 ?
Br6 Cs1 Br2 129.48(5) 3 3_565 ?
Br6 Cs1 Br4 110.21(9) . 3_565 ?
Br6 Cs1 Br4 130.05(12) . 1_655 ?
Br6 Cs1 Cs1 98.35(3) . 3 ?
Br6 Cs1 Cs1 44.72(5) . 3_455 ?
Br6 Cs1 Cs1 89.22(2) 3 3_455 ?
Br6 Cs1 Cs1 40.01(5) 3 3 ?
Br3 Cs1 Br6 120.66(4) 3 3 ?
Br3 Cs1 Br3 66.28(6) 3 1_655 ?
Br3 Cs1 Br5 162.64(7) 3 1_655 ?
Br3 Cs1 Br2 74.81(8) 3 3_565 ?
Br3 Cs1 Br4 129.08(12) 3 1_655 ?
Br3 Cs1 Br4 109.53(9) 3 3_565 ?
Br3 Cs1 Cs1 40.56(5) 1_655 3 ?
Br3 Cs1 Cs1 45.64(5) 3 3_455 ?
Br3 Cs1 Cs1 89.17(3) 1_655 3_455 ?
Br3 Cs1 Cs1 98.34(3) 3 3 ?
Br5 Cs1 Br6 63.24(6) 1_655 3 ?
Br5 Cs1 Br3 129.74(4) 1_655 1_655 ?
Br5 Cs1 Br2 116.90(3) 1_655 3_565 ?
Br5 Cs1 Cs1 93.78(2) 1_655 3 ?
Br5 Cs1 Cs1 121.12(4) 1_655 3_455 ?
Br2 Cs1 Br3 62.45(6) 3_565 1_655 ?
Br2 Cs1 Cs1 120.44(4) 3_565 3_455 ?
Br2 Cs1 Cs1 93.72(2) 3_565 3 ?
Br4 Cs1 Br6 65.90(7) 1_655 3 ?
Br4 Cs1 Br6 129.49(11) 3_565 3 ?
Br4 Cs1 Br3 128.89(11) 3_565 1_655 ?
Br4 Cs1 Br3 65.93(7) 1_655 1_655 ?
Br4 Cs1 Br5 68.28(9) 1_655 1_655 ?
Br4 Cs1 Br5 67.20(9) 3_565 1_655 ?
Br4 Cs1 Br2 67.37(9) 3_565 3_565 ?
Br4 Cs1 Br2 68.45(9) 1_655 3_565 ?
Br4 Cs1 Br4 87.65(2) 3_565 1_655 ?
Br4 Cs1 Cs1 146.79(3) 1_655 3_455 ?
Br4 Cs1 Cs1 125.56(2) 3_565 3_455 ?
Br4 Cs1 Cs1 51.968(19) 1_655 3 ?
Br4 Cs1 Cs1 139.62(2) 3_565 3 ?
Cs1 Cs1 Cs1 94.83(2) 3 3_455 ?
C5 C4 C3 124.7(10) . . ?
C2 C3 C4 114.8(10) . . ?
C4 C5 N1 110.5(10) . . ?
C1 C2 C3 101.2(10) . . ?
C6 C2 C3 112.3(14) . . ?
C6 C2 C1 114.4(13) . . ?
C2 C1 N2 111.8(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(3)
2 0.51(3)

