# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1869199'
loop_
_audit_author_name
_audit_author_address
'Ganesan Prabusankar'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2018-09-23 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
prabu@iith.ac.in
_chemical_formula_moiety         'C27 H29 N5 Se2'
_chemical_formula_sum            'C27 H29 N5 Se2'
_chemical_formula_weight         581.48
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   16.0791(3)
_cell_length_b                   11.5168(2)
_cell_length_c                   29.4333(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5450.48(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5048
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.9540
_cell_measurement_theta_min      4.0470
_exptl_absorpt_coefficient_mu    3.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.4171
_exptl_crystal_description       needle
_exptl_crystal_F_000             2344.2941
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            14786
_diffrn_reflns_theta_full        70.8669
_diffrn_reflns_theta_max         70.87
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9834
_diffrn_measured_fraction_theta_max 0.9834
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -73.00  -35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00  -11.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -63.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega -109.00  -60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   60.0000 49

#__ type_ start__ end____ width___ exp.time_
  4 omega   69.00   96.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega    7.00   50.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000  -90.0000 43

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   63.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   61.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega   94.00  123.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  9 omega   86.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 10 omega   52.00   80.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  110.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -150.0000 72

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 13 omega   36.00  116.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   80.00  170.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0630610000
_diffrn_orient_matrix_UB_12      -0.0973767000
_diffrn_orient_matrix_UB_13      -0.0099340000
_diffrn_orient_matrix_UB_21      -0.0591991000
_diffrn_orient_matrix_UB_22      0.0891110000
_diffrn_orient_matrix_UB_23      -0.0218823000
_diffrn_orient_matrix_UB_31      0.0411928000
_diffrn_orient_matrix_UB_32      -0.0211792000
_diffrn_orient_matrix_UB_33      -0.0465379000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                3821
_reflns_number_total             5164
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.9013
_refine_diff_density_min         -1.1524
_refine_diff_density_rms         0.0941
_refine_ls_d_res_high            0.8160
_refine_ls_d_res_low             14.7167
_refine_ls_goodness_of_fit_ref   1.0417
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.0417
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0959P)²+2.9679P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1786
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C21(H21a,H21b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15), C16(H16),
 C17(H17), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
C1 C 0.6180(3) 0.5753(4) 0.28903(14) 0.0708(11) Uani 1.000000 .
N1 N 0.5663(2) 0.4846(4) 0.29714(12) 0.0738(10) Uani 1.000000 .
Se1 Se 0.63132(6) 0.70560(6) 0.32397(2) 0.1136(3) Uani 1.000000 .
C2 C 0.6262(4) 0.4445(6) 0.23269(18) 0.0995(18) Uani 1.000000 .
H2 H 0.6421(4) 0.4081(6) 0.20585(18) 0.119(2) Uiso 1.000000 R
N2 N 0.6551(3) 0.5500(4) 0.24891(13) 0.0834(12) Uani 1.000000 .
Se2 Se 0.14069(3) 0.28962(4) 0.389960(17) 0.06380(19) Uani 1.000000 .
C3 C 0.5719(4) 0.4057(5) 0.26253(17) 0.0984(17) Uani 1.000000 .
H3 H 0.5424(4) 0.3364(5) 0.26045(17) 0.118(2) Uiso 1.000000 R
N3 N 0.19475(17) 0.5116(3) 0.42225(11) 0.0539(7) Uani 1.000000 .
C4 C 0.7158(4) 0.6271(6) 0.22634(19) 0.106(2) Uani 1.000000 .
H4 H 0.7325(4) 0.6869(6) 0.24823(19) 0.128(2) Uiso 1.000000 R
N4 N 0.06187(18) 0.5042(3) 0.41343(12) 0.0577(8) Uani 1.000000 .
C5 C 0.6710(6) 0.6872(9) 0.1872(3) 0.176(4) Uani 1.000000 .
H5a H 0.644(4) 0.6299(9) 0.1685(16) 0.264(6) Uiso 1.000000 GR
H5b H 0.630(4) 0.739(5) 0.1991(3) 0.264(6) Uiso 1.000000 GR
H5c H 0.7105(10) 0.730(6) 0.1694(17) 0.264(6) Uiso 1.000000 GR
N5 N 0.44605(16) 0.4228(2) 0.42110(9) 0.0456(6) Uani 1.000000 .
C6 C 0.7914(5) 0.5645(10) 0.2118(3) 0.186(4) Uani 1.000000 .
H6a H 0.818(3) 0.530(7) 0.2378(5) 0.279(6) Uiso 1.000000 GR
H6b H 0.7765(9) 0.505(5) 0.191(2) 0.279(6) Uiso 1.000000 GR
H6c H 0.829(2) 0.6180(17) 0.198(3) 0.279(6) Uiso 1.000000 GR
C7 C 0.5190(3) 0.4685(5) 0.33874(14) 0.0722(12) Uani 1.000000 .
H7a H 0.5001(3) 0.5437(5) 0.34947(14) 0.0866(15) Uiso 1.000000 R
H7b H 0.4702(3) 0.4221(5) 0.33206(14) 0.0866(15) Uiso 1.000000 R
C8 C 0.5678(2) 0.4102(4) 0.37595(13) 0.0566(9) Uani 1.000000 .
C9 C 0.6484(3) 0.3767(4) 0.37158(16) 0.0668(11) Uani 1.000000 .
H9 H 0.6752(3) 0.3870(4) 0.34388(16) 0.0801(13) Uiso 1.000000 R
C10 C 0.6923(3) 0.3265(4) 0.40812(18) 0.0727(12) Uani 1.000000 .
H10 H 0.7473(3) 0.3036(4) 0.40397(18) 0.0872(14) Uiso 1.000000 R
C11 C 0.6559(2) 0.3111(3) 0.44901(17) 0.0636(11) Uani 1.000000 .
H11 H 0.6860(2) 0.2785(3) 0.47280(17) 0.0764(13) Uiso 1.000000 R
C12 C 0.5717(2) 0.3448(3) 0.45579(13) 0.0520(8) Uani 1.000000 .
C13 C 0.5304(2) 0.3328(3) 0.49689(13) 0.0539(9) Uani 1.000000 .
H13 H 0.5584(2) 0.3029(3) 0.52193(13) 0.0647(10) Uiso 1.000000 R
C14 C 0.4473(2) 0.3654(3) 0.50098(11) 0.0478(8) Uani 1.000000 .
C15 C 0.4008(3) 0.3590(3) 0.54217(13) 0.0581(9) Uani 1.000000 .
H15 H 0.4261(3) 0.3321(3) 0.56856(13) 0.0697(11) Uiso 1.000000 R
C16 C 0.3202(3) 0.3919(4) 0.54304(13) 0.0611(10) Uani 1.000000 .
H16 H 0.2907(3) 0.3891(4) 0.57022(13) 0.0733(12) Uiso 1.000000 R
C17 C 0.2800(2) 0.4306(3) 0.50297(13) 0.0563(9) Uani 1.000000 .
H17 H 0.2239(2) 0.4500(3) 0.50420(13) 0.0675(11) Uiso 1.000000 R
C18 C 0.3210(2) 0.4401(3) 0.46281(12) 0.0477(8) Uani 1.000000 .
C19 C 0.4069(2) 0.4087(3) 0.46081(11) 0.0440(7) Uani 1.000000 .
C20 C 0.5270(2) 0.3925(3) 0.41859(12) 0.0483(8) Uani 1.000000 .
C21 C 0.2831(2) 0.4826(4) 0.41933(13) 0.0553(9) Uani 1.000000 .
H21a H 0.2904(2) 0.4233(4) 0.39627(13) 0.0664(11) Uiso 1.000000 R
H21b H 0.3133(2) 0.5510(4) 0.40943(13) 0.0664(11) Uiso 1.000000 R
C22 C 0.1641(3) 0.6189(3) 0.43443(16) 0.0644(10) Uani 1.000000 .
H22 H 0.1949(3) 0.6822(3) 0.44449(16) 0.0772(12) Uiso 1.000000 R
C23 C 0.0818(2) 0.6145(3) 0.42904(16) 0.0677(11) Uani 1.000000 .
H23 H 0.0446(2) 0.6745(3) 0.43472(16) 0.0813(13) Uiso 1.000000 R
C24 C 0.1319(2) 0.4401(3) 0.40970(13) 0.0511(8) Uani 1.000000 .
C25 C -0.0228(2) 0.4637(4) 0.40157(18) 0.0740(12) Uani 1.000000 .
H25 H -0.0192(2) 0.3828(4) 0.39143(18) 0.0888(15) Uiso 1.000000 R
C26 C -0.0770(3) 0.4686(6) 0.4432(2) 0.110(2) Uani 1.000000 .
H26a H -0.0512(16) 0.426(4) 0.4674(6) 0.165(3) Uiso 1.000000 GR
H26b H -0.084(3) 0.5479(6) 0.4524(10) 0.165(3) Uiso 1.000000 GR
H26c H -0.1303(11) 0.435(4) 0.4365(6) 0.165(3) Uiso 1.000000 GR
C27 C -0.0561(4) 0.5375(7) 0.3622(2) 0.129(2) Uani 1.000000 .
H27a H -0.063(4) 0.6162(13) 0.3722(6) 0.193(4) Uiso 1.000000 GR
H27b H -0.0172(18) 0.535(4) 0.3374(8) 0.193(4) Uiso 1.000000 GR
H27c H -0.1086(18) 0.507(3) 0.3523(14) 0.193(4) Uiso 1.000000 GR


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
C1 N1 1.356(6) . ?
C1 Se1 1.832(5) . ?
C1 N2 1.355(5) . ?
N1 C3 1.368(6) . ?
N1 C7 1.453(5) . ?
C2 N2 1.385(7) . ?
C2 C3 1.317(7) . ?
N2 C4 1.477(6) . ?
Se2 C24 1.833(4) . ?
N3 C21 1.463(4) . ?
N3 C22 1.377(5) . ?
N3 C24 1.355(5) . ?
C4 C5 1.523(10) . ?
C4 C6 1.477(10) . ?
N4 C23 1.388(5) . ?
N4 C24 1.351(4) . ?
N4 C25 1.481(5) . ?
N5 C19 1.337(4) . ?
N5 C20 1.350(4) . ?
C7 C8 1.505(6) . ?
C8 C9 1.358(5) . ?
C8 C20 1.430(5) . ?
C9 C10 1.411(7) . ?
C10 C11 1.350(6) . ?
C11 C12 1.422(5) . ?
C12 C13 1.387(5) . ?
C12 C20 1.420(5) . ?
C13 C14 1.392(5) . ?
C14 C15 1.426(5) . ?
C14 C19 1.439(5) . ?
C15 C16 1.351(6) . ?
C16 C17 1.416(6) . ?
C17 C18 1.358(5) . ?
C18 C19 1.429(5) . ?
C18 C21 1.499(5) . ?
C22 C23 1.333(6) . ?
C25 C26 1.506(7) . ?
C25 C27 1.533(8) . ?

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
Se1 C1 N1 127.1(3) . . ?
N2 C1 N1 104.9(4) . . ?
N2 C1 Se1 127.9(4) . . ?
C3 N1 C1 109.9(4) . . ?
C7 N1 C1 124.6(4) . . ?
C7 N1 C3 125.2(4) . . ?
C3 C2 N2 106.9(5) . . ?
C2 N2 C1 110.0(4) . . ?
C4 N2 C1 123.6(5) . . ?
C4 N2 C2 126.4(4) . . ?
C2 C3 N1 108.3(5) . . ?
C22 N3 C21 124.6(3) . . ?
C24 N3 C21 124.8(3) . . ?
C24 N3 C22 110.4(3) . . ?
C5 C4 N2 107.5(5) . . ?
C6 C4 N2 112.3(6) . . ?
C6 C4 C5 113.0(6) . . ?
C24 N4 C23 109.5(3) . . ?
C25 N4 C23 125.4(3) . . ?
C25 N4 C24 125.1(3) . . ?
C20 N5 C19 118.1(3) . . ?
C8 C7 N1 113.4(3) . . ?
C9 C8 C7 123.7(4) . . ?
C20 C8 C7 117.6(3) . . ?
C20 C8 C9 118.6(4) . . ?
C10 C9 C8 121.5(4) . . ?
C11 C10 C9 121.1(4) . . ?
C12 C11 C10 120.1(4) . . ?
C13 C12 C11 123.5(4) . . ?
C20 C12 C11 118.6(4) . . ?
C20 C12 C13 117.9(3) . . ?
C14 C13 C12 120.5(3) . . ?
C15 C14 C13 124.2(3) . . ?
C19 C14 C13 117.1(3) . . ?
C19 C14 C15 118.6(3) . . ?
C16 C15 C14 120.3(4) . . ?
C17 C16 C15 120.7(3) . . ?
C18 C17 C16 121.9(4) . . ?
C19 C18 C17 119.0(3) . . ?
C21 C18 C17 124.9(3) . . ?
C21 C18 C19 116.1(3) . . ?
C14 C19 N5 123.2(3) . . ?
C18 C19 N5 117.4(3) . . ?
C18 C19 C14 119.4(3) . . ?
C8 C20 N5 116.9(3) . . ?
C12 C20 N5 123.1(3) . . ?
C12 C20 C8 120.0(3) . . ?
C18 C21 N3 114.8(3) . . ?
C23 C22 N3 106.9(3) . . ?
C22 C23 N4 107.7(3) . . ?
N3 C24 Se2 127.1(3) . . ?
N4 C24 Se2 127.4(3) . . ?
N4 C24 N3 105.5(3) . . ?
C26 C25 N4 109.2(4) . . ?
C27 C25 N4 108.9(4) . . ?
C27 C25 C26 113.2(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1869200'
loop_
_audit_author_name
_audit_author_address
'Ganesan Prabusankar'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2018-09-23 deposited with the CCDC.	2019-05-06 downloaded from the CCDC.
;
_audit_creation_date             2018-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
prabu@iith.ac.in
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H58 Br4 N10 Se4 Zn2'
_chemical_formula_sum            'C54 H58 Br4 N10 Se4 Zn2'
_chemical_formula_weight         1613.37
_chemical_oxdiff_formula         'C10 H19 N2 Se Zn Br'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Zn -1.55628 0.70462 14.07430 7.03180 5.16520 2.41000 3.26550 0.23330 10.31630
58.70970 1.30410003662
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Br -0.67402 1.33011 17.17890 5.23580 5.63770 3.98510 2.17230 16.57960 0.26090
41.43280 2.95569992065
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Se -0.79210 1.18296 17.00060 5.81960 3.97310 4.35430 2.40980 0.27260 15.23720
43.81630 2.84089994431
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.5441(9)
_cell_length_b                   14.9994(13)
_cell_length_c                   18.5505(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.613(9)
_cell_angle_gamma                90
_cell_volume                     3093.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3756
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.5758
_cell_measurement_theta_min      3.8447
_exptl_absorpt_coefficient_mu    7.008
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.7319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560.5562
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12465
_diffrn_reflns_theta_full        72.7278
_diffrn_reflns_theta_max         72.73
_diffrn_reflns_theta_min         3.85
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.9414
_diffrn_measured_fraction_theta_max 0.9414
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -39.00   -2.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  125.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   -5.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega  -82.00  -56.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  125.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00  -23.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   -2.00   35.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   79.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   37.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega  -14.00   72.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
  9 omega   36.00  105.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 10 omega   88.00  175.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   70.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 12 omega  111.00  175.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   96.0000  -27.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega   69.00  112.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  134.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   86.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 16 omega   55.00   80.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -43.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   92.00  175.00   1.0000    3.3900
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000   60.0000 83
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1359316000
_diffrn_orient_matrix_UB_12      0.0144521000
_diffrn_orient_matrix_UB_13      -0.0343779000
_diffrn_orient_matrix_UB_21      0.0250840000
_diffrn_orient_matrix_UB_22      0.0948240000
_diffrn_orient_matrix_UB_23      -0.0240011000
_diffrn_orient_matrix_UB_31      0.0111156000
_diffrn_orient_matrix_UB_32      -0.0367533000
_diffrn_orient_matrix_UB_33      -0.0753021000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -9
_reflns_number_gt                3866
_reflns_number_total             5798
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         0.9890
_refine_diff_density_min         -1.0079
_refine_diff_density_rms         0.1356
_refine_ls_d_res_high            0.8073
_refine_ls_d_res_low             11.4877
_refine_ls_goodness_of_fit_ref   1.0377
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      1.0377
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+6.0662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1676
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C24(H24a,H24b)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C19(H19),
 C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C26(H26a,H26b,H26c), C27(H27a,H27b,H27c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Br1 Br 1.11682(8) 0.29610(6) 0.07532(6) 0.0820(3) Uani 1.000000 .
C1 C 0.8303(6) 0.3665(4) 0.0888(4) 0.0556(16) Uani 1.000000 .
N1 N 0.7842(5) 0.3416(4) 0.0167(3) 0.0601(14) Uani 1.000000 .
Se1 Se 0.95523(6) 0.06705(5) 0.10171(5) 0.0630(2) Uani 1.000000 .
Zn1 Zn 1.03002(8) 0.21255(6) 0.15879(5) 0.0582(3) Uani 1.000000 .
Br2 Br 1.17062(11) 0.18335(7) 0.27527(6) 0.1105(4) Uani 1.000000 .
C2 C 0.7836(7) 0.4128(5) -0.0291(5) 0.072(2) Uani 1.000000 .
H2 H 0.7559(7) 0.4131(5) -0.0810(5) 0.086(2) Uiso 1.000000 R
N2 N 0.8577(5) 0.4532(4) 0.0878(3) 0.0619(15) Uani 1.000000 .
Se2 Se 0.85119(8) 0.29558(6) 0.17413(5) 0.0724(3) Uani 1.000000 .
C3 C 0.8296(8) 0.4813(5) 0.0137(4) 0.074(2) Uani 1.000000 .
H3 H 0.8411(8) 0.5383(5) -0.0028(4) 0.089(3) Uiso 1.000000 R
N3 N 1.0821(5) -0.0568(4) 0.2152(4) 0.0744(18) Uani 1.000000 .
C4 C 0.9053(8) 0.5098(5) 0.1537(5) 0.079(2) Uani 1.000000 .
H4 H 0.9254(8) 0.4718(5) 0.1984(5) 0.094(3) Uiso 1.000000 R
N4 N 1.1933(5) -0.0100(4) 0.1472(3) 0.0569(14) Uani 1.000000 .
C5 C 0.8097(12) 0.5755(9) 0.1607(7) 0.160(6) Uani 1.000000 .
H5a H 0.792(8) 0.615(5) 0.118(4) 0.240(9) Uiso 1.000000 GR
H5b H 0.738(4) 0.5437(9) 0.162(7) 0.240(9) Uiso 1.000000 GR
H5c H 0.838(4) 0.609(6) 0.206(4) 0.240(9) Uiso 1.000000 GR
N5 N 1.3858(5) -0.0994(4) 0.0631(3) 0.0541(13) Uani 1.000000 .
C6 C 1.0175(11) 0.5560(9) 0.1478(7) 0.151(6) Uani 1.000000 .
H6a H 1.070(4) 0.5136(16) 0.134(6) 0.226(8) Uiso 1.000000 GR
H6b H 0.9969(14) 0.602(5) 0.110(4) 0.226(8) Uiso 1.000000 GR
H6c H 1.057(6) 0.583(6) 0.1951(19) 0.226(8) Uiso 1.000000 GR
C7 C 1.0840(6) -0.0034(4) 0.1585(4) 0.0576(17) Uani 1.000000 .
C8 C 1.1904(7) -0.0978(6) 0.2394(6) 0.091(3) Uani 1.000000 .
H8 H 1.2119(7) -0.1391(6) 0.2781(6) 0.109(3) Uiso 1.000000 R
C9 C 1.2600(7) -0.0685(6) 0.1981(5) 0.080(2) Uani 1.000000 .
H9 H 1.3395(7) -0.0848(6) 0.2029(5) 0.096(3) Uiso 1.000000 R
C10 C 1.2316(6) 0.0369(5) 0.0876(4) 0.0591(17) Uani 1.000000 .
H10a H 1.2041(6) 0.0037(5) 0.0413(4) 0.071(2) Uiso 1.000000 R
H10b H 1.1937(6) 0.0951(5) 0.0799(4) 0.071(2) Uiso 1.000000 R
C11 C 1.3657(6) 0.0484(5) 0.1054(4) 0.0565(16) Uani 1.000000 .
C12 C 1.4394(6) -0.0221(4) 0.0898(4) 0.0535(15) Uani 1.000000 .
C13 C 1.5650(6) -0.0064(5) 0.1015(4) 0.0562(16) Uani 1.000000 .
C14 C 1.6136(7) 0.0788(5) 0.1275(4) 0.069(2) Uani 1.000000 .
H14 H 1.6949(7) 0.0903(5) 0.1338(4) 0.083(2) Uiso 1.000000 R
C15 C 1.5418(7) 0.1429(6) 0.1431(5) 0.076(2) Uani 1.000000 .
H15 H 1.5748(7) 0.1977(6) 0.1611(5) 0.092(3) Uiso 1.000000 R
C16 C 1.4175(7) 0.1282(5) 0.1324(4) 0.0660(19) Uani 1.000000 .
H16 H 1.3702(7) 0.1733(5) 0.1439(4) 0.079(2) Uiso 1.000000 R
C17 C 1.4544(6) -0.1645(5) 0.0473(4) 0.0546(16) Uani 1.000000 .
C18 C 1.5815(6) -0.1554(5) 0.0564(4) 0.0621(18) Uani 1.000000 .
C19 C 1.6337(6) -0.0743(5) 0.0839(4) 0.0641(19) Uani 1.000000 .
H19 H 1.7157(6) -0.0657(5) 0.0905(4) 0.077(2) Uiso 1.000000 R
C20 C 1.3973(6) -0.2467(5) 0.0185(4) 0.0606(17) Uani 1.000000 .
C21 C 1.4645(7) -0.3140(5) 0.0006(5) 0.071(2) Uani 1.000000 .
H21 H 1.4277(7) -0.3678(5) -0.0172(5) 0.086(2) Uiso 1.000000 R
C22 C 1.5895(7) -0.3032(6) 0.0088(5) 0.081(2) Uani 1.000000 .
H22 H 1.6328(7) -0.3495(6) -0.0048(5) 0.097(3) Uiso 1.000000 R
C23 C 1.6456(7) -0.2282(6) 0.0355(5) 0.072(2) Uani 1.000000 .
H23 H 1.7277(7) -0.2228(6) 0.0408(5) 0.087(3) Uiso 1.000000 R
C24 C 1.2619(6) -0.2528(5) 0.0087(5) 0.0643(19) Uani 1.000000 .
H24a H 1.2211(6) -0.2087(5) -0.0276(5) 0.077(2) Uiso 1.000000 R
H24b H 1.2448(6) -0.2396(5) 0.0559(5) 0.077(2) Uiso 1.000000 R
C25 C 0.9757(8) -0.0734(7) 0.2441(7) 0.105(4) Uani 1.000000 .
H25 H 0.9138(8) -0.0286(7) 0.2235(7) 0.126(4) Uiso 1.000000 R
C26 C 1.0130(12) -0.0660(11) 0.3261(7) 0.175(7) Uani 1.000000 .
H26a H 1.086(7) -0.099(7) 0.3456(9) 0.262(10) Uiso 1.000000 GR
H26b H 1.027(12) -0.0045(14) 0.3401(7) 0.262(10) Uiso 1.000000 GR
H26c H 0.951(5) -0.089(8) 0.3462(9) 0.262(10) Uiso 1.000000 GR
C27 C 0.9272(10) -0.1659(9) 0.2173(9) 0.168(6) Uani 1.000000 .
H27a H 0.927(11) -0.173(3) 0.166(2) 0.252(9) Uiso 1.000000 GR
H27b H 0.978(7) -0.2105(9) 0.247(5) 0.252(9) Uiso 1.000000 GR
H27c H 0.847(4) -0.172(3) 0.222(7) 0.252(9) Uiso 1.000000 GR


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 Zn1 2.4099(13) . ?
C1 N1 1.352(9) . ?
C1 N2 1.339(8) . ?
C1 Se2 1.869(7) . ?
N1 C2 1.364(9) . ?
N1 C24 1.463(8) 3_755 ?
Se1 Zn1 2.4775(12) . ?
Se1 C7 1.896(7) . ?
Zn1 Br2 2.3680(14) . ?
Zn1 Se2 2.4919(12) . ?
C2 C3 1.318(10) . ?
N2 C3 1.390(9) . ?
N2 C4 1.469(9) . ?
N3 C7 1.328(9) . ?
N3 C8 1.356(9) . ?
N3 C25 1.488(10) . ?
C4 C5 1.511(13) . ?
C4 C6 1.499(13) . ?
N4 C7 1.337(8) . ?
N4 C9 1.365(9) . ?
N4 C10 1.475(8) . ?
N5 C12 1.345(8) . ?
N5 C17 1.340(8) . ?
C8 C9 1.326(11) . ?
C10 C11 1.504(9) . ?
C11 C12 1.434(9) . ?
C11 C16 1.371(9) . ?
C12 C13 1.427(9) . ?
C13 C14 1.428(10) . ?
C13 C19 1.383(10) . ?
C14 C15 1.349(11) . ?
C15 C16 1.412(10) . ?
C17 C18 1.438(9) . ?
C17 C20 1.431(9) . ?
C18 C19 1.391(10) . ?
C18 C23 1.429(10) . ?
C20 C21 1.368(10) . ?
C20 C24 1.527(9) . ?
C21 C22 1.418(10) . ?
C22 C23 1.326(11) . ?
C25 C26 1.470(15) . ?
C25 C27 1.528(16) . ?

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
N2 C1 N1 106.7(6) . . ?
Se2 C1 N1 127.3(5) . . ?
Se2 C1 N2 126.0(6) . . ?
C2 N1 C1 109.5(6) . . ?
C24 N1 C1 125.6(6) 3_755 . ?
C24 N1 C2 124.9(6) 3_755 . ?
C7 Se1 Zn1 97.0(2) . . ?
Se1 Zn1 Br1 109.92(5) . . ?
Br2 Zn1 Br1 112.40(6) . . ?
Br2 Zn1 Se1 107.55(5) . . ?
Se2 Zn1 Br1 108.30(4) . . ?
Se2 Zn1 Se1 106.56(4) . . ?
Se2 Zn1 Br2 111.95(6) . . ?
C3 C2 N1 107.6(7) . . ?
C3 N2 C1 108.3(6) . . ?
C4 N2 C1 125.9(6) . . ?
C4 N2 C3 125.8(6) . . ?
Zn1 Se2 C1 96.3(2) . . ?
N2 C3 C2 108.0(7) . . ?
C8 N3 C7 109.0(6) . . ?
C25 N3 C7 125.3(7) . . ?
C25 N3 C8 125.6(7) . . ?
C5 C4 N2 109.2(7) . . ?
C6 C4 N2 110.1(8) . . ?
C6 C4 C5 111.7(10) . . ?
C9 N4 C7 108.7(6) . . ?
C10 N4 C7 124.6(6) . . ?
C10 N4 C9 126.7(6) . . ?
C17 N5 C12 118.0(5) . . ?
N3 C7 Se1 126.8(5) . . ?
N4 C7 Se1 125.9(5) . . ?
N4 C7 N3 107.3(6) . . ?
C9 C8 N3 107.9(7) . . ?
C8 C9 N4 107.2(7) . . ?
C11 C10 N4 112.9(6) . . ?
C12 C11 C10 120.2(6) . . ?
C16 C11 C10 120.2(6) . . ?
C16 C11 C12 119.5(6) . . ?
C11 C12 N5 118.0(6) . . ?
C13 C12 N5 123.1(6) . . ?
C13 C12 C11 118.8(6) . . ?
C14 C13 C12 119.3(6) . . ?
C19 C13 C12 117.9(6) . . ?
C19 C13 C14 122.8(6) . . ?
C15 C14 C13 120.2(7) . . ?
C16 C15 C14 121.2(7) . . ?
C15 C16 C11 121.0(7) . . ?
C18 C17 N5 123.3(6) . . ?
C20 C17 N5 118.0(6) . . ?
C20 C17 C18 118.7(6) . . ?
C19 C18 C17 117.0(6) . . ?
C23 C18 C17 118.7(7) . . ?
C23 C18 C19 124.2(7) . . ?
C18 C19 C13 120.8(6) . . ?
C21 C20 C17 119.4(7) . . ?
C24 C20 C17 116.8(6) . . ?
C24 C20 C21 123.8(7) . . ?
C22 C21 C20 121.1(7) . . ?
C23 C22 C21 121.1(7) . . ?
C22 C23 C18 120.9(7) . . ?
C20 C24 N1 111.4(5) . 3_755 ?
C26 C25 N3 108.6(9) . . ?
C27 C25 N3 107.5(9) . . ?
C27 C25 C26 112.7(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
