# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1-CCDC1861562
_database_code_depnum_ccdc_archive 'CCDC 1861562'
loop_
_audit_author_name
_audit_author_address
'Dr Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
?
_chemical_formula_moiety         'C30 H28 Cl2 N4 Se2 Zn'
_chemical_formula_sum            'C30 H28 Cl2 N4 Se2 Zn'
_chemical_formula_weight         738.80
_chemical_oxdiff_formula         'C20 H20 N4 Se2 Zn Cl'
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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.2138(4)
_cell_length_b                   11.5106(6)
_cell_length_c                   16.2370(9)
_cell_angle_alpha                93.013(4)
_cell_angle_beta                 96.577(4)
_cell_angle_gamma                93.489(4)
_cell_volume                     1519.45(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4857
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      70.6938
_cell_measurement_theta_min      3.8512
_exptl_absorpt_coefficient_mu    5.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59790
_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            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.6147
_exptl_crystal_description       cube
_exptl_crystal_F_000             732.5022
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10642
_diffrn_reflns_theta_full        70.8299
_diffrn_reflns_theta_max         70.83
_diffrn_reflns_theta_min         3.85
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.9779
_diffrn_measured_fraction_theta_max 0.9779
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -64.00  -19.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  156.0000  -34.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00  -35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  120.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega -100.00  -68.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega -101.00  -60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -63.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
  5 omega  -52.00  -12.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -63.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega   46.00  123.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   90.0000 72

#__ type_ start__ end____ width___ exp.time_
  9 omega   20.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega    9.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 12 omega   59.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  150.0000 35

#__ type_ start__ end____ width___ exp.time_
 14 omega   47.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 65

#__ type_ start__ end____ width___ exp.time_
 15 omega   49.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00  143.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 17 omega   57.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 19 omega   95.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -180.0000 81

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 21 omega   43.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 22 omega   78.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 23 omega   60.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 25 omega   37.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 26 omega   43.00   84.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 27 omega   43.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 28 omega   55.00  165.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000  -60.0000 110
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0790312000
_diffrn_orient_matrix_UB_12      -0.0856999000
_diffrn_orient_matrix_UB_13      -0.0570873000
_diffrn_orient_matrix_UB_21      0.0624344000
_diffrn_orient_matrix_UB_22      -0.0667762000
_diffrn_orient_matrix_UB_23      0.0758487000
_diffrn_orient_matrix_UB_31      -0.1602019000
_diffrn_orient_matrix_UB_32      -0.0789996000
_diffrn_orient_matrix_UB_33      -0.0119521000
_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              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4953
_reflns_number_total             5705
_reflns_odcompleteness_completeness 99.91
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.3123
_refine_diff_density_min         -0.5148
_refine_diff_density_rms         0.0691
_refine_ls_d_res_high            0.8162
_refine_ls_d_res_low             11.4685
_refine_ls_goodness_of_fit_ref   1.0632
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.0632
_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)+(0.0383P)²+0.2977P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0824
_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 Secondary CH2 refined with riding coordinates:
 C5(H5a,H5b), C20(H20a,H20b)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C11(H11), C7(H7), C14(H14), C8(H8), C27(H27), C29(H29),
 C22(H22), C19(H19), C18(H18), C3(H3), C30(H30), C13(H13), C23(H23), C12(H12),
 C24(H24), C28(H28)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C17(H17a,H17b,H17c)
;
_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
Se1 Se 0.35627(4) 0.29027(3) 0.276834(18) 0.05232(9) Uani 1.000000 .
Se2 Se 0.14935(4) 0.46855(3) 0.102588(19) 0.05554(10) Uani 1.000000 .
Zn1 Zn 0.25790(4) 0.48760(3) 0.25133(2) 0.04741(10) Uani 1.000000 .
Cl1 Cl 0.46545(9) 0.62691(6) 0.26501(5) 0.05693(17) Uani 1.000000 .
Cl2 Cl 0.07073(10) 0.52186(7) 0.33940(5) 0.06381(19) Uani 1.000000 .
N1 N 0.5592(3) 0.36119(18) 0.43012(15) 0.0477(5) Uani 1.000000 .
C1 C 0.4150(3) 0.3153(2) 0.39112(17) 0.0441(6) Uani 1.000000 .
N2 N 0.3202(3) 0.28666(18) 0.45016(14) 0.0464(5) Uani 1.000000 .
N4 N -0.1836(3) 0.4774(2) 0.13683(16) 0.0573(6) Uani 1.000000 .
C26 C -0.1851(3) 0.0852(2) -0.00391(19) 0.0525(7) Uani 1.000000 .
C5 C 0.1548(3) 0.2307(2) 0.43504(19) 0.0501(6) Uani 1.000000 .
H5a H 0.0969(3) 0.2467(2) 0.48424(19) 0.0601(8) Uiso 1.000000 R
H5b H 0.0941(3) 0.2654(2) 0.38720(19) 0.0601(8) Uiso 1.000000 R
N3 N -0.1139(3) 0.3006(2) 0.12821(16) 0.0561(6) Uani 1.000000 .
C6 C 0.1522(3) 0.0996(2) 0.41733(17) 0.0455(6) Uani 1.000000 .
C9 C 0.1446(4) -0.1415(3) 0.3815(2) 0.0601(8) Uani 1.000000 .
H9 H 0.1440(4) -0.2232(3) 0.3695(2) 0.0721(9) Uiso 1.000000 R
C21 C -0.1235(4) 0.0928(2) 0.08151(19) 0.0541(7) Uani 1.000000 .
C2 C 0.5544(4) 0.3615(2) 0.51500(18) 0.0552(7) Uani 1.000000 .
H2 H 0.6400(4) 0.3899(2) 0.55685(18) 0.0663(9) Uiso 1.000000 R
C4 C 0.6977(4) 0.4063(3) 0.3898(2) 0.0620(8) Uani 1.000000 .
H4a H 0.7230(19) 0.3481(9) 0.3477(11) 0.0930(12) Uiso 1.000000 GR
H4b H 0.6695(11) 0.4780(12) 0.3632(13) 0.0930(12) Uiso 1.000000 GR
H4c H 0.7938(9) 0.423(2) 0.4314(3) 0.0930(12) Uiso 1.000000 GR
C20 C -0.0170(4) 0.1972(3) 0.1190(2) 0.0611(8) Uani 1.000000 .
H20a H 0.0700(4) 0.2150(3) 0.0832(2) 0.0733(10) Uiso 1.000000 R
H20b H 0.0369(4) 0.1793(3) 0.1741(2) 0.0733(10) Uiso 1.000000 R
C16 C -0.0592(3) 0.4120(2) 0.12288(16) 0.0497(6) Uani 1.000000 .
C11 C -0.1531(4) -0.1456(3) 0.33574(19) 0.0595(8) Uani 1.000000 .
H11 H -0.1554(4) -0.2272(3) 0.32298(19) 0.0715(9) Uiso 1.000000 R
C7 C 0.2907(4) 0.0407(2) 0.42972(19) 0.0553(7) Uani 1.000000 .
H7 H 0.3917(4) 0.0819(2) 0.45095(19) 0.0664(8) Uiso 1.000000 R
C17 C -0.1802(5) 0.6047(3) 0.1380(2) 0.0739(10) Uani 1.000000 .
H17a H -0.091(2) 0.6382(3) 0.1793(12) 0.1108(15) Uiso 1.000000 GR
H17b H -0.162(3) 0.6304(3) 0.0830(5) 0.1108(15) Uiso 1.000000 GR
H17c H -0.2852(13) 0.6307(3) 0.1525(17) 0.1108(15) Uiso 1.000000 GR
C10 C -0.0027(4) -0.0847(2) 0.36794(17) 0.0508(6) Uani 1.000000 .
C14 C -0.1498(4) 0.0919(3) 0.3724(2) 0.0572(7) Uani 1.000000 .
H14 H -0.1510(4) 0.1733(3) 0.3849(2) 0.0687(9) Uiso 1.000000 R
C15 C -0.0008(3) 0.0377(2) 0.38640(16) 0.0454(6) Uani 1.000000 .
C8 C 0.2866(4) -0.0802(3) 0.4116(2) 0.0635(8) Uani 1.000000 .
H8 H 0.3849(4) -0.1195(3) 0.4206(2) 0.0762(10) Uiso 1.000000 R
C27 C -0.1555(4) 0.1746(3) -0.0583(2) 0.0652(8) Uani 1.000000 .
H27 H -0.0944(4) 0.2447(3) -0.0371(2) 0.0782(10) Uiso 1.000000 R
C25 C -0.2806(4) -0.0182(3) -0.0368(2) 0.0589(8) Uani 1.000000 .
C29 C -0.3012(5) 0.0582(5) -0.1730(3) 0.0923(13) Uani 1.000000 .
H29 H -0.3371(5) 0.0486(5) -0.2309(3) 0.1107(15) Uiso 1.000000 R
C22 C -0.1588(5) 0.0042(3) 0.1307(2) 0.0682(9) Uani 1.000000 .
H22 H -0.1160(5) 0.0097(3) 0.1878(2) 0.0818(10) Uiso 1.000000 R
C19 C -0.2731(4) 0.2966(3) 0.1470(3) 0.0750(10) Uani 1.000000 .
H19 H -0.3398(4) 0.2287(3) 0.1549(3) 0.0900(12) Uiso 1.000000 R
C18 C -0.3162(4) 0.4070(3) 0.1520(3) 0.0744(10) Uani 1.000000 .
H18 H -0.4197(4) 0.4318(3) 0.1638(3) 0.0893(12) Uiso 1.000000 R
C3 C 0.4068(4) 0.3144(2) 0.52730(18) 0.0541(7) Uani 1.000000 .
H3 H 0.3688(4) 0.3023(2) 0.57947(18) 0.0650(8) Uiso 1.000000 R
C30 C -0.3354(5) -0.0282(4) -0.1226(3) 0.0818(11) Uani 1.000000 .
H30 H -0.3977(5) -0.0969(4) -0.1456(3) 0.0981(14) Uiso 1.000000 R
C13 C -0.2924(4) 0.0300(3) 0.3411(2) 0.0678(9) Uani 1.000000 .
H13 H -0.3911(4) 0.0687(3) 0.3318(2) 0.0814(10) Uiso 1.000000 R
C23 C -0.2575(5) -0.0949(3) 0.0980(3) 0.0787(10) Uani 1.000000 .
H23 H -0.2845(5) -0.1544(3) 0.1335(3) 0.0945(12) Uiso 1.000000 R
C12 C -0.2937(4) -0.0904(3) 0.3227(2) 0.0686(9) Uani 1.000000 .
H12 H -0.3933(4) -0.1332(3) 0.3010(2) 0.0824(10) Uiso 1.000000 R
C24 C -0.3143(5) -0.1063(3) 0.0165(3) 0.0759(10) Uani 1.000000 .
H24 H -0.3782(5) -0.1751(3) -0.0052(3) 0.0910(12) Uiso 1.000000 R
C28 C -0.2132(5) 0.1613(4) -0.1400(2) 0.0865(11) Uani 1.000000 .
H28 H -0.1938(5) 0.2227(4) -0.1753(2) 0.1038(14) Uiso 1.000000 R


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
Se1 Zn1 2.4958(5) . ?
Se1 C1 1.866(3) . ?
Se2 Zn1 2.4705(5) . ?
Se2 C16 1.866(3) . ?
Zn1 Cl1 2.2516(8) . ?
Zn1 Cl2 2.2543(8) . ?
N1 C1 1.342(3) . ?
N1 C2 1.383(4) . ?
N1 C4 1.458(4) . ?
C1 N2 1.344(4) . ?
N2 C5 1.457(3) . ?
N2 C3 1.379(3) . ?
N4 C16 1.338(4) . ?
N4 C17 1.463(4) . ?
N4 C18 1.371(4) . ?
C26 C21 1.417(4) . ?
C26 C27 1.419(4) . ?
C26 C25 1.428(4) . ?
C5 H5a 0.9900 . ?
C5 H5b 0.9900 . ?
C5 C6 1.520(3) . ?
N3 C20 1.482(4) . ?
N3 C16 1.343(4) . ?
N3 C19 1.375(4) . ?
C6 C7 1.360(4) . ?
C6 C15 1.431(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.411(4) . ?
C9 C8 1.353(4) . ?
C21 C20 1.501(4) . ?
C21 C22 1.366(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.337(4) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C20 H20a 0.9900 . ?
C20 H20b 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.414(4) . ?
C11 C12 1.353(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(4) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C10 C15 1.423(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.408(4) . ?
C14 C13 1.364(4) . ?
C8 H8 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.354(5) . ?
C25 C30 1.412(5) . ?
C25 C24 1.402(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.357(6) . ?
C29 C28 1.400(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.401(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.340(5) . ?
C18 H18 0.9500 . ?
C3 H3 0.9500 . ?
C30 H30 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.401(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.350(5) . ?
C12 H12 0.9500 . ?
C24 H24 0.9500 . ?
C28 H28 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
C1 Se1 Zn1 97.12(7) . . ?
C16 Se2 Zn1 93.70(8) . . ?
Se2 Zn1 Se1 102.673(16) . . ?
Cl1 Zn1 Se1 112.23(2) . . ?
Cl1 Zn1 Se2 106.70(3) . . ?
Cl2 Zn1 Se1 107.32(3) . . ?
Cl2 Zn1 Se2 115.31(3) . . ?
Cl2 Zn1 Cl1 112.31(3) . . ?
C2 N1 C1 109.0(2) . . ?
C4 N1 C1 125.7(3) . . ?
C4 N1 C2 125.3(2) . . ?
N1 C1 Se1 127.2(2) . . ?
N2 C1 Se1 125.67(19) . . ?
N2 C1 N1 107.1(2) . . ?
C5 N2 C1 125.3(2) . . ?
C3 N2 C1 109.2(2) . . ?
C3 N2 C5 125.4(3) . . ?
C17 N4 C16 126.0(3) . . ?
C18 N4 C16 109.6(3) . . ?
C18 N4 C17 124.4(3) . . ?
C27 C26 C21 123.3(3) . . ?
C25 C26 C21 118.2(3) . . ?
C25 C26 C27 118.6(3) . . ?
H5a C5 N2 108.94(15) . . ?
H5b C5 N2 108.94(15) . . ?
H5b C5 H5a 107.8 . . ?
C6 C5 N2 113.2(2) . . ?
C6 C5 H5a 108.94(15) . . ?
C6 C5 H5b 108.94(15) . . ?
C16 N3 C20 125.8(3) . . ?
C19 N3 C20 124.6(3) . . ?
C19 N3 C16 109.6(3) . . ?
C7 C6 C5 121.8(2) . . ?
C15 C6 C5 118.5(2) . . ?
C15 C6 C7 119.8(2) . . ?
C10 C9 H9 119.84(17) . . ?
C8 C9 H9 119.84(18) . . ?
C8 C9 C10 120.3(3) . . ?
C20 C21 C26 120.7(3) . . ?
C22 C21 C26 120.3(3) . . ?
C22 C21 C20 119.1(3) . . ?
H2 C2 N1 126.31(16) . . ?
C3 C2 N1 107.4(2) . . ?
C3 C2 H2 126.31(17) . . ?
H4a C4 N1 109.5 . . ?
H4b C4 N1 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 N1 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
C21 C20 N3 111.4(2) . . ?
H20a C20 N3 109.34(18) . . ?
H20a C20 C21 109.34(18) . . ?
H20b C20 N3 109.34(17) . . ?
H20b C20 C21 109.34(18) . . ?
H20b C20 H20a 108.0 . . ?
N4 C16 Se2 125.5(2) . . ?
N3 C16 Se2 127.9(2) . . ?
N3 C16 N4 106.6(3) . . ?
C10 C11 H11 119.23(18) . . ?
C12 C11 H11 119.23(18) . . ?
C12 C11 C10 121.5(3) . . ?
H7 C7 C6 119.49(16) . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.49(18) . . ?
H17a C17 N4 109.5 . . ?
H17b C17 N4 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 N4 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C11 C10 C9 121.9(3) . . ?
C15 C10 C9 119.4(3) . . ?
C15 C10 C11 118.6(3) . . ?
C15 C14 H14 119.28(16) . . ?
C13 C14 H14 119.3(2) . . ?
C13 C14 C15 121.4(3) . . ?
C10 C15 C6 118.5(3) . . ?
C14 C15 C6 123.3(2) . . ?
C14 C15 C10 118.1(3) . . ?
C7 C8 C9 120.9(3) . . ?
H8 C8 C9 119.53(18) . . ?
H8 C8 C7 119.53(18) . . ?
H27 C27 C26 119.58(19) . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6(2) . . ?
C30 C25 C26 118.2(3) . . ?
C24 C25 C26 119.4(3) . . ?
C24 C25 C30 122.4(3) . . ?
C30 C29 H29 119.9(2) . . ?
C28 C29 H29 119.9(3) . . ?
C28 C29 C30 120.2(4) . . ?
H22 C22 C21 119.6(2) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6(2) . . ?
H19 C19 N3 126.57(18) . . ?
C18 C19 N3 106.9(3) . . ?
C18 C19 H19 126.6(2) . . ?
C19 C18 N4 107.4(3) . . ?
H18 C18 N4 126.28(18) . . ?
H18 C18 C19 126.3(2) . . ?
C2 C3 N2 107.3(3) . . ?
H3 C3 N2 126.36(17) . . ?
H3 C3 C2 126.36(17) . . ?
C29 C30 C25 121.5(4) . . ?
H30 C30 C25 119.3(2) . . ?
H30 C30 C29 119.3(2) . . ?
H13 C13 C14 119.9(2) . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.9(2) . . ?
H23 C23 C22 119.8(2) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8(2) . . ?
C13 C12 C11 119.9(3) . . ?
H12 C12 C11 120.03(18) . . ?
H12 C12 C13 120.0(2) . . ?
C23 C24 C25 120.9(3) . . ?
H24 C24 C25 119.5(2) . . ?
H24 C24 C23 119.5(2) . . ?
C29 C28 C27 120.7(4) . . ?
H28 C28 C27 119.7(2) . . ?
H28 C28 C29 119.7(3) . . ?

_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_4-CCDC1861565
_database_code_depnum_ccdc_archive 'CCDC 1861565'
loop_
_audit_author_name
_audit_author_address
'Dr Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C28 H48 N8 Se4 Zn, 2(Cl O4)'
_chemical_formula_sum            'C28 H48 Cl2 N8 O8 Se4 Zn'
_chemical_formula_weight         1076.88
_chemical_oxdiff_formula         'C10 H10 N2 Zn Cl O4'
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'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'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'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.6182(9)
_cell_length_b                   12.6356(9)
_cell_length_c                   15.6832(12)
_cell_angle_alpha                67.891(7)
_cell_angle_beta                 68.825(7)
_cell_angle_gamma                89.725(6)
_cell_volume                     2135.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    293
_cell_measurement_theta_max      71.5371
_cell_measurement_theta_min      3.2973
_exptl_absorpt_coefficient_mu    6.289
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88099
_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            'metallic whiteish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.6749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1066.3007
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8035
_diffrn_reflns_theta_full        71.6305
_diffrn_reflns_theta_max         71.63
_diffrn_reflns_theta_min         3.30
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.7362
_diffrn_measured_fraction_theta_max 0.7362
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   20.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -61.00  -35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00   24.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   63.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  5 omega  -94.00  -22.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
  6 omega -118.00  -90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega  -87.00  -40.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  111.0000   30.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega -110.00  -63.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -63.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -25.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 10 omega   56.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2786 -111.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2786 -111.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 12 omega   63.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -25.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega  100.00  171.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2786  111.0000 -120.0000 71

#__ type_ start__ end____ width___ exp.time_
 14 omega   69.00  125.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -63.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 15 omega  101.00  127.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2786  111.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -38.0000 -120.0000 49

#__ type_ start__ end____ width___ exp.time_
 17 omega   47.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -25.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 18 omega   41.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -38.0000  -60.0000 52
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0891673000
_diffrn_orient_matrix_UB_12      -0.0833427000
_diffrn_orient_matrix_UB_13      -0.0069796000
_diffrn_orient_matrix_UB_21      0.0963991000
_diffrn_orient_matrix_UB_22      0.0995067000
_diffrn_orient_matrix_UB_23      -0.0351110000
_diffrn_orient_matrix_UB_31      -0.0174193000
_diffrn_orient_matrix_UB_32      -0.0296487000
_diffrn_orient_matrix_UB_33      0.1093223000
_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              15
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                4377
_reflns_number_total             6141
_reflns_odcompleteness_completeness 76.05
_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         1.3878
_refine_diff_density_min         -0.9413
_refine_diff_density_rms         0.1626
_refine_ls_d_res_high            0.8123
_refine_ls_d_res_low             13.3921
_refine_ls_goodness_of_fit_ref   1.0564
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.0564
_refine_ls_shift/su_max          0.5499
_refine_ls_shift/su_mean         0.1160
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1444P)²+0.3325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2492
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C5(H5), C26(H26), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C2(H2), C10(H10), C9(H9), C3(H3), C23(H23), C24(H24), C16(H16)
2.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C4(H4a,H4b,H4c), C28(H28a,H28b,H28c), C11(H11a,H11b,
 H11c), C14(H14a,H14b,H14c), C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C21(H21a,
 H21b,H21c), C18(H18a,H18b,H18c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C19(H19a,
 H19b,H19c)
;
_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
Se2 Se 0.10008(9) 0.64964(8) 0.34907(8) 0.0652(3) Uani 1.000000 .
Se1 Se 0.34009(9) 0.91913(9) 0.15593(9) 0.0680(3) Uani 1.000000 .
Se3 Se 0.00811(9) 0.89205(9) 0.15227(8) 0.0621(3) Uani 1.000000 .
Se4 Se 0.07242(9) 0.98705(10) 0.34257(8) 0.0645(3) Uani 1.000000 .
Zn1 Zn 0.13035(9) 0.86107(10) 0.25025(8) 0.0545(3) Uani 1.000000 .
Cl2 Cl -0.2791(3) 0.4801(3) 0.0741(2) 0.0758(7) Uani 1.000000 .
N7 N 0.4197(7) 0.7002(7) 0.2045(6) 0.0631(19) Uani 1.000000 .
N1 N 0.2915(7) 1.1097(7) 0.2956(5) 0.0603(18) Uani 1.000000 .
N6 N -0.0809(7) 0.5749(7) 0.3040(6) 0.0659(19) Uani 1.000000 .
C8 C 0.2129(8) 1.0136(9) 0.3512(7) 0.061(2) Uani 1.000000 .
N8 N 0.3539(7) 0.7322(8) 0.0899(6) 0.0666(19) Uani 1.000000 .
C12 C 0.2786(9) 1.2133(9) 0.2189(8) 0.071(2) Uani 1.000000 .
N3 N 0.0563(8) 1.1388(7) 0.0842(6) 0.070(2) Uani 1.000000 .
C17 C 0.0083(13) 1.2304(10) 0.1000(10) 0.093(4) Uani 1.000000 .
C22 C -0.0490(8) 0.6194(7) 0.3571(7) 0.0569(19) Uani 1.000000 .
C5 C 0.4559(10) 0.7118(9) 0.2798(8) 0.072(3) Uani 1.000000 .
N4 N -0.1138(8) 1.0686(7) 0.1970(7) 0.072(2) Uani 1.000000 .
N2 N 0.2554(8) 0.9393(8) 0.4134(6) 0.070(2) Uani 1.000000 .
C15 C -0.0160(8) 1.0402(7) 0.1457(7) 0.057(2) Uani 1.000000 .
C2 C 0.3908(11) 0.6259(11) 0.1070(9) 0.084(3) Uani 1.000000 .
C10 C 0.3612(9) 0.9907(11) 0.3986(8) 0.080(3) Uani 1.000000 .
C9 C 0.3837(9) 1.0969(10) 0.3247(8) 0.070(3) Uani 1.000000 .
N5 N -0.1441(7) 0.6395(7) 0.4163(6) 0.065(2) Uani 1.000000 .
C26 C -0.0025(10) 0.5356(9) 0.2264(9) 0.075(3) Uani 1.000000 .
C13 C 0.2527(15) 1.3082(13) 0.2590(12) 0.123(5) Uani 1.000000 .
C4 C 0.3094(11) 0.7933(13) 0.0124(9) 0.093(4) Uani 1.000000 .
C28 C -0.0351(14) 0.4052(12) 0.2651(11) 0.117(5) Uani 1.000000 .
C11 C 0.2002(12) 0.8239(10) 0.4875(9) 0.099(4) Uani 1.000000 .
C14 C 0.3861(12) 1.2498(12) 0.1212(9) 0.104(4) Uani 1.000000 .
Cl1 Cl 0.5262(2) 0.2807(3) 0.4214(2) 0.0765(7) Uani 1.000000 .
C3 C 0.4309(9) 0.6051(9) 0.1780(8) 0.071(2) Uani 1.000000 .
O1 O -0.2916(10) 0.5556(10) 0.1228(10) 0.139(5) Uani 1.000000 .
O8 O 0.4527(11) 0.3243(11) 0.3711(11) 0.157(5) Uani 1.000000 .
C25 C -0.1539(12) 0.6841(13) 0.4905(9) 0.097(4) Uani 1.000000 .
O3 O -0.3917(11) 0.4438(13) 0.0822(11) 0.169(6) Uani 1.000000 .
C23 C -0.2358(9) 0.6122(10) 0.3977(8) 0.078(3) Uani 1.000000 .
O6 O 0.5599(14) 0.1808(14) 0.4072(14) 0.183(7) Uani 1.000000 .
C20 C -0.2200(9) 0.9892(10) 0.2711(8) 0.073(3) Uani 1.000000 .
C27 C -0.0080(12) 0.5985(13) 0.1280(9) 0.096(4) Uani 1.000000 .
C24 C -0.1959(8) 0.5688(10) 0.3279(9) 0.078(3) Uani 1.000000 .
C21 C -0.3173(11) 1.0182(15) 0.2373(12) 0.121(5) Uani 1.000000 .
C18 C 0.1702(10) 1.1522(11) 0.0105(8) 0.089(3) Uani 1.000000 .
C1 C 0.3742(7) 0.7756(8) 0.1503(7) 0.058(2) Uani 1.000000 .
C16 C -0.0980(13) 1.1867(11) 0.1709(10) 0.090(3) Uani 1.000000 .
O7 O 0.4662(13) 0.2409(13) 0.5276(9) 0.181(7) Uani 1.000000 .
O4 O -0.2149(12) 0.5409(15) -0.0299(9) 0.177(6) Uani 1.000000 .
C6 C 0.4059(15) 0.6056(12) 0.3759(11) 0.115(5) Uani 1.000000 .
C7 C 0.5849(11) 0.7402(17) 0.2365(12) 0.135(7) Uani 1.000000 .
O2 O -0.2276(16) 0.3922(13) 0.1068(11) 0.202(8) Uani 1.000000 .
O5 O 0.6156(13) 0.3576(15) 0.3951(12) 0.223(9) Uani 1.000000 .
C19 C -0.2473(13) 1.0005(14) 0.3717(9) 0.108(5) Uani 1.000000 .
H12 H 0.2124(9) 1.1942(9) 0.2058(8) 0.085(3) Uiso 1.000000 R
H17 H 0.0423(13) 1.3075(10) 0.0681(10) 0.112(5) Uiso 1.000000 R
H5 H 0.4244(10) 0.7776(9) 0.2931(8) 0.086(3) Uiso 1.000000 R
H2 H 0.3880(11) 0.5781(11) 0.0747(9) 0.101(4) Uiso 1.000000 R
H10 H 0.4076(9) 0.9581(11) 0.4331(8) 0.096(4) Uiso 1.000000 R
H9 H 0.4489(9) 1.1513(10) 0.2983(8) 0.084(3) Uiso 1.000000 R
H26 H 0.0766(10) 0.5514(9) 0.2199(9) 0.090(3) Uiso 1.000000 R
H13a H 0.188(8) 1.279(4) 0.322(5) 0.185(8) Uiso 1.000000 GR
H13b H 0.319(4) 1.332(8) 0.268(10) 0.185(8) Uiso 1.000000 GR
H13c H 0.235(11) 1.373(5) 0.212(5) 0.185(8) Uiso 1.000000 GR
H4a H 0.323(8) 0.755(5) -0.032(4) 0.139(6) Uiso 1.000000 GR
H4b H 0.228(2) 0.793(8) 0.0433(10) 0.139(6) Uiso 1.000000 GR
H4c H 0.348(6) 0.872(3) -0.024(5) 0.139(6) Uiso 1.000000 GR
H28a H -0.047(10) 0.3699(16) 0.334(3) 0.176(8) Uiso 1.000000 GR
H28b H -0.105(6) 0.3888(12) 0.258(8) 0.176(8) Uiso 1.000000 GR
H28c H 0.026(5) 0.3747(19) 0.228(6) 0.176(8) Uiso 1.000000 GR
H11a H 0.126(4) 0.8280(15) 0.532(5) 0.149(6) Uiso 1.000000 GR
H11b H 0.191(9) 0.776(3) 0.4545(10) 0.149(6) Uiso 1.000000 GR
H11c H 0.247(5) 0.791(4) 0.525(6) 0.149(6) Uiso 1.000000 GR
H14a H 0.4537(13) 1.253(10) 0.1353(16) 0.157(7) Uiso 1.000000 GR
H14b H 0.388(6) 1.195(6) 0.092(5) 0.157(7) Uiso 1.000000 GR
H14c H 0.383(5) 1.325(5) 0.075(3) 0.157(7) Uiso 1.000000 GR
H3 H 0.4609(9) 0.5393(9) 0.2054(8) 0.085(3) Uiso 1.000000 R
H25a H -0.126(9) 0.634(5) 0.538(5) 0.146(6) Uiso 1.000000 GR
H25b H -0.109(8) 0.760(4) 0.4587(13) 0.146(6) Uiso 1.000000 GR
H25c H -0.2331(18) 0.689(10) 0.524(6) 0.146(6) Uiso 1.000000 GR
H23 H -0.3115(9) 0.6218(10) 0.4276(8) 0.094(3) Uiso 1.000000 R
H20 H -0.2081(9) 0.9097(10) 0.2797(8) 0.088(3) Uiso 1.000000 R
H27a H -0.086(2) 0.587(7) 0.1334(18) 0.144(6) Uiso 1.000000 GR
H27b H 0.017(8) 0.6795(16) 0.106(4) 0.144(6) Uiso 1.000000 GR
H27c H 0.041(7) 0.570(6) 0.081(2) 0.144(6) Uiso 1.000000 GR
H24 H -0.2384(8) 0.5405(10) 0.3013(9) 0.094(4) Uiso 1.000000 R
H21a H -0.336(7) 1.091(5) 0.238(9) 0.182(8) Uiso 1.000000 GR
H21b H -0.295(4) 1.022(11) 0.171(4) 0.182(8) Uiso 1.000000 GR
H21c H -0.383(4) 0.959(6) 0.281(6) 0.182(8) Uiso 1.000000 GR
H18a H 0.1658(14) 1.167(9) -0.053(2) 0.133(5) Uiso 1.000000 GR
H18b H 0.218(3) 1.216(6) 0.004(6) 0.133(5) Uiso 1.000000 GR
H18c H 0.203(4) 1.083(3) 0.031(4) 0.133(5) Uiso 1.000000 GR
H16 H -0.1513(13) 1.2284(11) 0.1976(10) 0.108(4) Uiso 1.000000 R
H6a H 0.332(5) 0.574(7) 0.383(5) 0.173(8) Uiso 1.000000 GR
H6b H 0.457(5) 0.549(4) 0.375(4) 0.173(8) Uiso 1.000000 GR
H6c H 0.397(10) 0.626(2) 0.4310(13) 0.173(8) Uiso 1.000000 GR
H7a H 0.6157(13) 0.730(13) 0.175(6) 0.202(11) Uiso 1.000000 GR
H7b H 0.6066(11) 0.819(4) 0.224(10) 0.202(11) Uiso 1.000000 GR
H7c H 0.6147(14) 0.690(8) 0.283(5) 0.202(11) Uiso 1.000000 GR
H19a H -0.181(4) 0.990(11) 0.389(5) 0.163(7) Uiso 1.000000 GR
H19b H -0.267(10) 1.076(4) 0.366(3) 0.163(7) Uiso 1.000000 GR
H19c H -0.311(7) 0.942(7) 0.423(2) 0.163(7) 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
Se2 Zn1 2.4800(15) . ?
Se2 C22 1.870(9) . ?
Se1 Zn1 2.4706(15) . ?
Se1 C1 1.888(10) . ?
Se3 Zn1 2.4794(14) . ?
Se3 C15 1.865(9) . ?
Se4 Zn1 2.4747(15) . ?
Se4 C8 1.868(9) . ?
Cl2 O1 1.408(10) . ?
Cl2 O3 1.441(12) . ?
Cl2 O4 1.419(12) . ?
Cl2 O2 1.314(10) . ?
N7 C5 1.464(12) . ?
N7 C3 1.403(13) . ?
N7 C1 1.303(12) . ?
N1 C8 1.345(11) . ?
N1 C12 1.464(12) . ?
N1 C9 1.384(11) . ?
N6 C22 1.331(12) . ?
N6 C26 1.512(14) . ?
N6 C24 1.356(12) . ?
C8 N2 1.343(13) . ?
N8 C2 1.381(15) . ?
N8 C4 1.472(13) . ?
N8 C1 1.354(12) . ?
C12 C13 1.535(17) . ?
C12 C14 1.540(15) . ?
N3 C17 1.367(14) . ?
N3 C15 1.336(12) . ?
N3 C18 1.445(14) . ?
C17 C16 1.344(18) . ?
C22 N5 1.318(11) . ?
C5 C6 1.506(16) . ?
C5 C7 1.505(15) . ?
N4 C15 1.341(12) . ?
N4 C20 1.471(13) . ?
N4 C16 1.384(14) . ?
N2 C10 1.389(12) . ?
N2 C11 1.453(13) . ?
C2 C3 1.323(16) . ?
C10 C9 1.350(15) . ?
N5 C25 1.439(13) . ?
N5 C23 1.367(13) . ?
C26 C28 1.525(15) . ?
C26 C27 1.473(16) . ?
Cl1 O8 1.409(10) . ?
Cl1 O6 1.402(13) . ?
Cl1 O7 1.436(11) . ?
Cl1 O5 1.326(10) . ?
C23 C24 1.343(15) . ?
C20 C21 1.498(15) . ?
C20 C19 1.551(15) . ?

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
C22 Se2 Zn1 96.7(3) . . ?
C1 Se1 Zn1 97.2(3) . . ?
C15 Se3 Zn1 95.9(3) . . ?
C8 Se4 Zn1 97.5(3) . . ?
Se1 Zn1 Se2 106.09(5) . . ?
Se3 Zn1 Se2 106.02(5) . . ?
Se3 Zn1 Se1 117.30(6) . . ?
Se4 Zn1 Se2 117.77(6) . . ?
Se4 Zn1 Se1 105.19(5) . . ?
Se4 Zn1 Se3 105.07(5) . . ?
O3 Cl2 O1 107.5(8) . . ?
O4 Cl2 O1 110.1(10) . . ?
O4 Cl2 O3 104.9(9) . . ?
O2 Cl2 O1 114.0(9) . . ?
O2 Cl2 O3 112.3(11) . . ?
O2 Cl2 O4 107.7(9) . . ?
C3 N7 C5 124.7(9) . . ?
C1 N7 C5 126.4(9) . . ?
C1 N7 C3 108.9(8) . . ?
C12 N1 C8 124.8(8) . . ?
C9 N1 C8 109.6(8) . . ?
C9 N1 C12 125.6(8) . . ?
C26 N6 C22 126.2(9) . . ?
C24 N6 C22 111.0(9) . . ?
C24 N6 C26 122.9(9) . . ?
N1 C8 Se4 126.7(7) . . ?
N2 C8 Se4 126.4(7) . . ?
N2 C8 N1 106.9(8) . . ?
C4 N8 C2 125.6(10) . . ?
C1 N8 C2 108.8(9) . . ?
C1 N8 C4 125.3(10) . . ?
C13 C12 N1 109.1(10) . . ?
C14 C12 N1 110.0(9) . . ?
C14 C12 C13 113.4(11) . . ?
C15 N3 C17 110.6(10) . . ?
C18 N3 C17 122.4(10) . . ?
C18 N3 C15 127.0(10) . . ?
C16 C17 N3 106.2(11) . . ?
N6 C22 Se2 127.4(7) . . ?
N5 C22 Se2 126.6(7) . . ?
N5 C22 N6 105.9(9) . . ?
C6 C5 N7 110.1(9) . . ?
C7 C5 N7 108.5(9) . . ?
C7 C5 C6 115.0(12) . . ?
C20 N4 C15 126.7(8) . . ?
C16 N4 C15 108.5(9) . . ?
C16 N4 C20 124.8(10) . . ?
C10 N2 C8 109.5(9) . . ?
C11 N2 C8 126.5(10) . . ?
C11 N2 C10 124.0(10) . . ?
N3 C15 Se3 127.2(8) . . ?
N4 C15 Se3 125.9(7) . . ?
N4 C15 N3 106.8(9) . . ?
C3 C2 N8 106.9(10) . . ?
C9 C10 N2 106.9(9) . . ?
C10 C9 N1 107.0(9) . . ?
C25 N5 C22 126.5(10) . . ?
C23 N5 C22 110.1(9) . . ?
C23 N5 C25 123.3(10) . . ?
C28 C26 N6 107.8(10) . . ?
C27 C26 N6 111.7(10) . . ?
C27 C26 C28 112.8(11) . . ?
O6 Cl1 O8 108.5(8) . . ?
O7 Cl1 O8 111.3(10) . . ?
O7 Cl1 O6 104.1(11) . . ?
O5 Cl1 O8 113.4(11) . . ?
O5 Cl1 O6 112.1(12) . . ?
O5 Cl1 O7 107.1(9) . . ?
C2 C3 N7 107.6(10) . . ?
C24 C23 N5 107.0(9) . . ?
C21 C20 N4 110.4(10) . . ?
C19 C20 N4 108.2(10) . . ?
C19 C20 C21 110.4(11) . . ?
C23 C24 N6 105.9(10) . . ?
N7 C1 Se1 126.4(7) . . ?
N8 C1 Se1 125.8(7) . . ?
N8 C1 N7 107.8(9) . . ?
N4 C16 C17 107.8(11) . . ?

_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_5-CCDC1861566
_database_code_depnum_ccdc_archive 'CCDC 1861566'
loop_
_audit_author_name
_audit_author_address
'Dr Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H24 Br2 N4 Se2 Zn'
_chemical_formula_sum            'C14 H24 Br2 N4 Se2 Zn'
_chemical_formula_weight         631.49
_chemical_oxdiff_formula         'C11 H10 N O'
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      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                   14.3427(6)
_cell_length_b                   14.0781(5)
_cell_length_c                   21.6645(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4374.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2889
_cell_measurement_temperature    293
_cell_measurement_theta_max      69.6630
_cell_measurement_theta_min      4.0800
_exptl_absorpt_coefficient_mu    9.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53068
_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            'metallic whiteish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.9176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2399.0742
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9953
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         71.44
_diffrn_reflns_theta_min         4.08
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9376
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    4.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  2 omega  -71.00  -35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega  -80.00  -35.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  120.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   60.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   -3.00   24.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -60.0000 -171.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   78.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -19.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   70.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -60.0000 -171.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega   42.00   68.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -12.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00   93.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   94.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 58

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00   85.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega   53.00   86.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   82.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
 14 omega   75.00  135.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -12.0000  -30.0000 60

#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   64.00   1.0000    3.1300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 27
;
_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      -0.0960610000
_diffrn_orient_matrix_UB_12      -0.0465432000
_diffrn_orient_matrix_UB_13      -0.0094332000
_diffrn_orient_matrix_UB_21      -0.0241715000
_diffrn_orient_matrix_UB_22      0.0748721000
_diffrn_orient_matrix_UB_23      -0.0493536000
_diffrn_orient_matrix_UB_31      0.0414472000
_diffrn_orient_matrix_UB_32      -0.0647695000
_diffrn_orient_matrix_UB_33      -0.0503823000
_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              17
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                2510
_reflns_number_total             3997
_reflns_odcompleteness_completeness 96.57
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.9826
_refine_diff_density_min         -4.2957
_refine_diff_density_rms         0.3332
_refine_ls_d_res_high            0.8132
_refine_ls_d_res_low             10.8323
_refine_ls_goodness_of_fit_ref   1.6618
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.1307
_refine_ls_restrained_S_all      1.6618
_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)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3611
_refine_ls_wR_factor_ref         0.4641
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C4(H4), C10(H10)
2.c Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C11(H11a,H11b,H11c), C14(H14a,H14b,H14c), C6(H6a,H6b,H6c),
 C7(H7a,H7b,H7c), C13(H13a,H13b,H13c)
;
_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 0.17778(17) 0.77411(13) 0.08194(9) 0.0895(8) Uani 1.000000 .
Se2 Se -0.10175(17) 0.72727(11) 0.06872(10) 0.0883(8) Uani 1.000000 .
Se1 Se 0.03070(16) 0.67395(13) 0.22509(10) 0.0891(8) Uani 1.000000 .
Br2 Br -0.00425(16) 0.93868(12) 0.16992(10) 0.0889(8) Uani 1.000000 .
Zn1 Zn 0.03053(18) 0.78113(14) 0.13447(10) 0.0778(8) Uani 1.000000 .
N4 N -0.0860(11) 0.8836(10) -0.0165(6) 0.083(4) Uani 1.000000 .
C8 C -0.1296(16) 0.8461(11) 0.0351(8) 0.086(5) Uani 1.000000 .
C9 C -0.1235(17) 0.9737(13) -0.0245(10) 0.102(6) Uani 1.000000 .
H9 H -0.1071(17) 1.0156(13) -0.0558(10) 0.122(8) Uiso 1.000000 R
N3 N -0.1870(11) 0.9117(9) 0.0552(6) 0.078(4) Uani 1.000000 .
N1 N 0.2261(11) 0.6378(9) 0.2245(6) 0.077(4) Uani 1.000000 .
C3 C 0.2937(17) 0.5781(14) 0.2024(9) 0.095(6) Uani 1.000000 .
H3 H 0.3577(17) 0.5836(14) 0.2082(9) 0.114(7) Uiso 1.000000 R
C2 C 0.2466(18) 0.7247(16) 0.2615(11) 0.110(7) Uani 1.000000 .
H2a H 0.311(3) 0.726(7) 0.272(7) 0.165(11) Uiso 1.000000 GR
H2b H 0.232(12) 0.7801(16) 0.237(3) 0.165(11) Uiso 1.000000 GR
H2c H 0.209(10) 0.724(7) 0.298(4) 0.165(11) Uiso 1.000000 GR
C4 C 0.2489(11) 0.5101(12) 0.1707(9) 0.083(5) Uani 1.000000 .
H4 H 0.2760(11) 0.4588(12) 0.1505(9) 0.099(6) Uiso 1.000000 R
N2 N 0.1567(10) 0.5305(8) 0.1738(6) 0.071(3) Uani 1.000000 .
C10 C -0.1843(17) 0.9907(13) 0.0178(9) 0.094(6) Uani 1.000000 .
H10 H -0.2195(17) 1.0458(13) 0.0222(9) 0.113(7) Uiso 1.000000 R
C11 C -0.0173(16) 0.8357(14) -0.0550(9) 0.100(6) Uani 1.000000 .
H11a H 0.036(5) 0.820(10) -0.0306(19) 0.150(9) Uiso 1.000000 GR
H11b H -0.044(4) 0.779(6) -0.072(6) 0.150(9) Uiso 1.000000 GR
H11c H 0.001(9) 0.877(5) -0.088(4) 0.150(9) Uiso 1.000000 GR
C5 C 0.0817(14) 0.4755(12) 0.1438(8) 0.081(4) Uani 1.000000 .
H5 H 0.0222(14) 0.5029(12) 0.1570(8) 0.098(5) Uiso 1.000000 R
C12 C -0.2486(16) 0.8944(15) 0.1086(9) 0.101(6) Uani 1.000000 .
H12 H -0.2136(16) 0.8553(15) 0.1380(9) 0.121(7) Uiso 1.000000 R
C14 C -0.3323(14) 0.839(3) 0.0893(13) 0.160(13) Uani 1.000000 .
H14a H -0.360(10) 0.867(10) 0.053(7) 0.24(2) Uiso 1.000000 GR
H14b H -0.314(3) 0.775(5) 0.080(11) 0.24(2) Uiso 1.000000 GR
H14c H -0.377(7) 0.838(15) 0.122(4) 0.24(2) Uiso 1.000000 GR
C6 C 0.0842(14) 0.3734(13) 0.1659(10) 0.103(6) Uani 1.000000 .
H6a H 0.122(9) 0.336(3) 0.139(4) 0.155(10) Uiso 1.000000 GR
H6b H 0.110(10) 0.3711(18) 0.207(3) 0.155(10) Uiso 1.000000 GR
H6c H 0.0220(19) 0.348(4) 0.166(7) 0.155(10) Uiso 1.000000 GR
C7 C 0.0876(18) 0.4860(18) 0.0757(8) 0.115(8) Uani 1.000000 .
H7a H 0.078(12) 0.551(3) 0.0647(10) 0.172(12) Uiso 1.000000 GR
H7b H 0.148(5) 0.466(12) 0.0618(12) 0.172(12) Uiso 1.000000 GR
H7c H 0.041(8) 0.447(10) 0.0565(8) 0.172(12) Uiso 1.000000 GR
C13 C -0.266(2) 0.9950(19) 0.1404(12) 0.146(12) Uani 1.000000 .
H13a H -0.214(9) 1.009(9) 0.167(10) 0.219(17) Uiso 1.000000 GR
H13b H -0.271(19) 1.043(4) 0.1092(13) 0.219(17) Uiso 1.000000 GR
H13c H -0.322(9) 0.993(6) 0.164(10) 0.219(17) Uiso 1.000000 GR
C1 C 0.1387(11) 0.6110(10) 0.2070(6) 0.063(3) Uani 1.000000 .


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 2.401(3) . ?
Se2 Zn1 2.491(3) . ?
Se2 C8 1.868(16) . ?
Se1 Zn1 2.476(3) . ?
Se1 C1 1.827(15) . ?
Br2 Zn1 2.400(3) . ?
N4 C8 1.38(2) . ?
N4 C9 1.39(2) . ?
N4 C11 1.46(2) . ?
C8 N3 1.31(2) . ?
C9 C10 1.29(3) . ?
N3 C10 1.38(2) . ?
N3 C12 1.48(2) . ?
N1 C3 1.37(2) . ?
N1 C2 1.49(2) . ?
N1 C1 1.36(2) . ?
C3 C4 1.34(3) . ?
C4 N2 1.35(2) . ?
N2 C5 1.48(2) . ?
N2 C1 1.366(18) . ?
C5 C6 1.52(2) . ?
C5 C7 1.49(2) . ?
C12 C14 1.49(3) . ?
C12 C13 1.59(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Se2 Zn1 96.5(6) . . ?
C1 Se1 Zn1 97.2(4) . . ?
Se2 Zn1 Br1 112.74(12) . . ?
Se1 Zn1 Br1 110.47(11) . . ?
Se1 Zn1 Se2 105.58(11) . . ?
Br2 Zn1 Br1 111.88(11) . . ?
Br2 Zn1 Se2 107.83(11) . . ?
Br2 Zn1 Se1 108.04(11) . . ?
C9 N4 C8 105.9(17) . . ?
C11 N4 C8 126.3(16) . . ?
C11 N4 C9 127.8(18) . . ?
N4 C8 Se2 124.0(15) . . ?
N3 C8 Se2 129.5(14) . . ?
N3 C8 N4 106.4(14) . . ?
C10 C9 N4 110.1(19) . . ?
C10 N3 C8 110.9(16) . . ?
C12 N3 C8 121.3(14) . . ?
C12 N3 C10 127.7(16) . . ?
C2 N1 C3 123.5(18) . . ?
C1 N1 C3 112.5(15) . . ?
C1 N1 C2 123.9(16) . . ?
C4 C3 N1 106.2(19) . . ?
N2 C4 C3 106.9(16) . . ?
C5 N2 C4 125.3(14) . . ?
C1 N2 C4 112.8(13) . . ?
C1 N2 C5 121.9(14) . . ?
N3 C10 C9 106.7(18) . . ?
C6 C5 N2 109.9(15) . . ?
C7 C5 N2 110.2(16) . . ?
C7 C5 C6 114.0(17) . . ?
C14 C12 N3 110.4(18) . . ?
C13 C12 N3 106.6(18) . . ?
C13 C12 C14 118(2) . . ?
N1 C1 Se1 125.8(12) . . ?
N2 C1 Se1 132.5(12) . . ?
N2 C1 N1 101.7(13) . . ?

_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_3-CCDC1861564
_database_code_depnum_ccdc_archive 'CCDC 1861564'
loop_
_audit_author_name
_audit_author_address
'Dr Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C28 H48 N8 Se4 Zn, 2(B F5)'
_chemical_formula_sum            'C28 H48 B2 F10 N8 Se4 Zn'
_chemical_formula_weight         1089.61
_chemical_oxdiff_formula         'C20 H16 N4 Se2 Zn B F4'
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'
B 0.00963 0.00408 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'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'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y+1/4,x+3/4,z+3/4
3 y+1/4,-x+1/4,z+1/4
4 -x,-y+1/2,z
5 -x,-y,-z
6 y-1/4,-x-3/4,-z-3/4
7 -y-1/4,x-1/4,-z-1/4
8 x,y-1/2,-z
9 x+1/2,y+1/2,z+1/2
10 -y+3/4,x+5/4,z+5/4
11 y+3/4,-x+3/4,z+3/4
12 -x+1/2,-y+1,z+1/2
13 -x+1/2,-y+1/2,-z+1/2
14 y+1/4,-x-1/4,-z-1/4
15 -y+1/4,x+1/4,-z+1/4
16 x+1/2,y,-z+1/2

_symmetry_Int_Tables_number      88
_cell_length_a                   12.4234(2)
_cell_length_b                   12.4234(2)
_cell_length_c                   27.7432(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4281.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1659
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5810
_cell_measurement_theta_min      3.1832
_exptl_absorpt_coefficient_mu    5.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82812
_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            'metallic whiteish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.6901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2138.9865
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            4375
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         70.72
_diffrn_reflns_theta_min         3.90
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.9946
_diffrn_measured_fraction_theta_max 0.9769
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -57.00  -30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   14.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00  117.00   1.0000    1.5700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -30.0000 81

#__ type_ start__ end____ width___ exp.time_
  4 omega   15.00   69.00   1.0000    1.5700
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   39.00   97.00   1.0000    1.5700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 58

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00   99.00   1.0000    1.5700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   71.00   1.0000    1.5700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   79.00   1.0000    1.5700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   89.00   1.0000    1.5700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   68.00   1.0000    1.5700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0795398000
_diffrn_orient_matrix_UB_12      -0.0952308000
_diffrn_orient_matrix_UB_13      0.0001985000
_diffrn_orient_matrix_UB_21      -0.0929302000
_diffrn_orient_matrix_UB_22      -0.0777184000
_diffrn_orient_matrix_UB_23      -0.0119449000
_diffrn_orient_matrix_UB_31      0.0206524000
_diffrn_orient_matrix_UB_32      0.0168598000
_diffrn_orient_matrix_UB_33      -0.0541770000
_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              15
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                1450
_reflns_number_total             2026
_reflns_odcompleteness_completeness 99.90
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.3203
_refine_diff_density_min         -0.6658
_refine_diff_density_rms         0.1168
_refine_ls_d_res_high            0.8167
_refine_ls_d_res_low             11.3385
_refine_ls_goodness_of_fit_ref   1.0413
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2026
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.0413
_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)+(0.1067P)²+0.6380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1735
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2)
2.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C4(H4a,H4b,H4c), C6(H6a,H6b,H6c)
;
_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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Se1 Se 0.98164(4) 0.42054(5) 0.07989(3) 0.0997(3) Uani 1.000000 1 . . .
Zn1 Zn 1.0 0.25 0.125 0.0850(4) Uani 1.000000 4 S T P
N1 N 1.1836(4) 0.5265(4) 0.09701(17) 0.0955(11) Uani 1.000000 1 . . .
C1 C 1.1281(4) 0.4529(4) 0.07285(17) 0.0874(12) Uani 1.000000 1 . . .
N2 N 1.1959(4) 0.4050(4) 0.04223(17) 0.1041(13) Uani 1.000000 1 . . .
C3 C 1.2976(5) 0.4523(7) 0.0466(3) 0.127(2) Uani 1.000000 1 . . .
H3 H 1.3592(5) 0.4346(7) 0.0294(3) 0.152(3) Uiso 1.000000 1 R . .
C2 C 1.2885(5) 0.5286(6) 0.0809(2) 0.122(2) Uani 1.000000 1 . . .
H2 H 1.3428(5) 0.5742(6) 0.0916(2) 0.146(3) Uiso 1.000000 1 R . .
C5 C 1.1406(6) 0.5997(5) 0.1341(2) 0.1100(17) Uani 1.000000 1 . . .
H5 H 1.0650(6) 0.5811(5) 0.1398(2) 0.132(2) Uiso 1.000000 1 R . .
C7 C 1.2027(8) 0.5824(7) 0.1813(3) 0.159(3) Uani 1.000000 1 . . .
H7a H 1.224(6) 0.5082(16) 0.1838(15) 0.239(5) Uiso 1.000000 1 GR . .
H7b H 1.266(4) 0.627(5) 0.1815(14) 0.239(5) Uiso 1.000000 1 GR . .
H7c H 1.158(2) 0.601(7) 0.2081(3) 0.239(5) Uiso 1.000000 1 GR . .
C4 C 1.1717(7) 0.3227(6) 0.0075(3) 0.133(2) Uani 1.000000 1 . . .
H4a H 1.157(6) 0.2562(15) 0.0239(3) 0.200(3) Uiso 1.000000 1 GR . .
H4b H 1.110(3) 0.343(3) -0.0109(17) 0.200(3) Uiso 1.000000 1 GR . .
H4c H 1.232(2) 0.313(4) -0.0137(16) 0.200(3) Uiso 1.000000 1 GR . .
C6 C 1.1453(9) 0.7133(6) 0.1173(4) 0.172(4) Uani 1.000000 1 . . .
H6a H 1.2191(9) 0.735(2) 0.114(3) 0.259(6) Uiso 1.000000 1 GR . .
H6b H 1.111(6) 0.7192(14) 0.0866(15) 0.259(6) Uiso 1.000000 1 GR . .
H6c H 1.109(6) 0.7588(11) 0.1402(16) 0.259(6) Uiso 1.000000 1 GR . .
B6 B 1.5 0.75 0.0320(6) 0.126(4) Uani 1.000000 2 S T P
F3 F 1.4955(9) 0.6431(9) 0.0308(5) 0.305(6) Uani 1.000000 1 . . .
F4 F 1.5944(7) 0.7462(10) 0.0520(5) 0.317(6) Uani 1.000000 1 . . .
F1 F 1.5 0.75 -0.0172(6) 0.337(9) Uani 1.000000 2 S T P


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
Se1 Zn1 2.4713(6) 4_755 ?
Se1 C1 1.874(5) . ?
N1 C1 1.327(6) . ?
N1 C2 1.379(7) . ?
N1 C5 1.474(7) . ?
C1 N2 1.335(7) . ?
N2 C3 1.398(8) . ?
N2 C4 1.437(8) . ?
C3 C2 1.346(10) . ?
C5 C7 1.534(9) . ?
C5 C6 1.487(10) . ?
B6 F3 1.329(11) . ?
B6 F3 1.329(11) 4_865 ?
B6 F4 1.299(11) 4_865 ?
B6 F4 1.299(11) . ?
B6 F1 1.366(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
C1 Se1 Zn1 98.46(15) . 4_755 ?
Se1 Zn1 Se1 104.863(14) 6_676 4_755 ?
Se1 Zn1 Se1 119.14(3) . 4_755 ?
Se1 Zn1 Se1 104.863(14) 15_645 . ?
Se1 Zn1 Se1 119.14(3) 15_645 6_676 ?
Se1 Zn1 Se1 104.863(15) 6_676 . ?
Se1 Zn1 Se1 104.863(15) 15_645 4_755 ?
C2 N1 C1 109.9(5) . . ?
C5 N1 C1 126.2(5) . . ?
C5 N1 C2 123.9(5) . . ?
N1 C1 Se1 126.8(4) . . ?
N2 C1 Se1 125.6(4) . . ?
N2 C1 N1 107.5(5) . . ?
C3 N2 C1 109.1(5) . . ?
C4 N2 C1 127.7(5) . . ?
C4 N2 C3 123.2(6) . . ?
C2 C3 N2 106.4(6) . . ?
C3 C2 N1 107.1(6) . . ?
C7 C5 N1 109.1(6) . . ?
C6 C5 N1 110.6(6) . . ?
C6 C5 C7 112.4(7) . . ?
F3 B6 F3 177.3(19) 4_865 . ?
F4 B6 F3 90.4(7) 4_865 . ?
F4 B6 F3 90.7(7) 4_865 4_865 ?
F4 B6 F3 90.7(7) . . ?
F4 B6 F3 90.4(7) . 4_865 ?
F4 B6 F4 129.4(19) 4_865 . ?
F1 B6 F3 88.6(10) . . ?
F1 B6 F3 88.6(10) . 4_865 ?
F1 B6 F4 115.3(9) . . ?
F1 B6 F4 115.3(9) . 4_865 ?

_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-CCDC1861563
_database_code_depnum_ccdc_archive 'CCDC 1861563'
loop_
_audit_author_name
_audit_author_address
'Dr Prabusankar Ganesan'
;Indian Institute of Technology Hyderabad
India
;
_audit_update_record             
;
2019-11-22 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.5(C30 H28 Br2 N4 Se2 Zn)'
_chemical_formula_sum            'C15 H14 Br N2 Se Zn0.5'
_chemical_formula_weight         413.85
_chemical_oxdiff_formula         'C20 H20 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.3550(7)
_cell_length_b                   11.5840(8)
_cell_length_c                   16.3071(11)
_cell_angle_alpha                92.900(6)
_cell_angle_beta                 96.600(6)
_cell_angle_gamma                92.887(6)
_cell_volume                     1563.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4027
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      71.5420
_cell_measurement_theta_min      3.8238
_exptl_absorpt_coefficient_mu    6.947
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69896
_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            'clear dark white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.7583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             800.3322
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9043
_diffrn_reflns_theta_full        71.6849
_diffrn_reflns_theta_max         71.68
_diffrn_reflns_theta_min         3.83
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.8959
_diffrn_measured_fraction_theta_max 0.8959
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -70.00  -34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    8.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -65.00  -40.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega -103.00  -32.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -38.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega -105.00  -78.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00  122.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega   51.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega  -17.00   76.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
  9 omega    0.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -90.0000 70

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -96.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00   98.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
 12 omega   37.00   82.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
 13 omega  124.00  174.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 50

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 15 omega   68.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   37.00   84.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00  177.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  -60.0000 140

#__ type_ start__ end____ width___ exp.time_
 18 omega   43.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 49

#__ type_ start__ end____ width___ exp.time_
 19 omega   37.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega   52.00  129.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
 21 omega   56.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 22 omega   94.00  123.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
 24 omega   87.00  131.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 25 omega   48.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 88
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0126449000
_diffrn_orient_matrix_UB_12      0.1169139000
_diffrn_orient_matrix_UB_13      0.0503781000
_diffrn_orient_matrix_UB_21      0.0015623000
_diffrn_orient_matrix_UB_22      -0.0641884000
_diffrn_orient_matrix_UB_23      0.0805286000
_diffrn_orient_matrix_UB_31      0.1854796000
_diffrn_orient_matrix_UB_32      0.0001410000
_diffrn_orient_matrix_UB_33      0.0071331000
_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              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3935
_reflns_number_total             5482
_reflns_odcompleteness_completeness 93.66
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.0880
_refine_diff_density_min         -1.6295
_refine_diff_density_rms         0.2057
_refine_ls_d_res_high            0.8121
_refine_ls_d_res_low             11.5506
_refine_ls_goodness_of_fit_ref   1.1837
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0691
_refine_ls_restrained_S_all      1.1837
_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)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2165
_refine_ls_wR_factor_ref         0.3002
_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 Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b), C5(H5a,H5b)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C30(H30), C27(H27), C24(H24), C22(H22), C23(H23),
 C29(H29), C28(H28), C7(H7), C3(H3), C9(H9), C15(H15), C2(H2), C12(H12), C8(H8),
  C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C4(H4a,H4b,H4c)
;
_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
Br2 Br 0.46496(14) 0.13025(8) 0.76100(6) 0.0704(4) Uani 1.000000 .
Se2 Se 0.35801(14) -0.21470(8) 0.77680(5) 0.0665(4) Uani 1.000000 .
Br1 Br 0.06335(15) 0.01788(9) 0.84411(7) 0.0750(4) Uani 1.000000 .
Se1 Se 0.14578(14) -0.04197(10) 0.60216(6) 0.0727(4) Uani 1.000000 .
Zn1 Zn 0.25616(16) -0.02055(10) 0.74938(7) 0.0619(4) Uani 1.000000 .
N1 N 0.5508(9) -0.1449(6) 0.9315(4) 0.0577(17) Uani 1.000000 .
N2 N 0.3163(9) -0.2169(5) 0.9491(4) 0.0568(17) Uani 1.000000 .
C16 C 0.4116(11) -0.1906(6) 0.8910(5) 0.057(2) Uani 1.000000 .
C21 C 0.1524(12) -0.4024(7) 0.9161(5) 0.062(2) Uani 1.000000 .
C18 C 0.3971(13) -0.1886(8) 1.0255(5) 0.066(2) Uani 1.000000 .
H18 H 0.3573(13) -0.1992(8) 1.0771(5) 0.079(3) Uiso 1.000000 R
C26 C 0.0000(13) -0.4628(8) 0.8860(5) 0.064(2) Uani 1.000000 .
C17 C 0.5439(13) -0.1426(8) 1.0143(6) 0.068(3) Uani 1.000000 .
H17 H 0.6268(13) -0.1141(8) 1.0563(6) 0.081(3) Uiso 1.000000 R
C30 C -0.1498(15) -0.6443(8) 0.8376(6) 0.075(3) Uani 1.000000 .
H30 H -0.1524(15) -0.7256(8) 0.8257(6) 0.090(4) Uiso 1.000000 R
C25 C -0.0011(13) -0.5834(8) 0.8683(5) 0.067(3) Uani 1.000000 .
C27 C -0.1468(13) -0.4080(9) 0.8731(7) 0.075(3) Uani 1.000000 .
H27 H -0.1483(13) -0.3273(9) 0.8864(7) 0.090(3) Uiso 1.000000 R
C24 C 0.1449(15) -0.6419(8) 0.8811(7) 0.078(3) Uani 1.000000 .
H24 H 0.1452(15) -0.7229(8) 0.8688(7) 0.094(4) Uiso 1.000000 R
C22 C 0.2883(14) -0.4605(8) 0.9281(6) 0.071(3) Uani 1.000000 .
H22 H 0.3880(14) -0.4200(8) 0.9482(6) 0.085(3) Uiso 1.000000 R
C20 C 0.1518(12) -0.2725(7) 0.9330(6) 0.064(2) Uani 1.000000 .
H20a H 0.0934(12) -0.2565(7) 0.9815(6) 0.077(3) Uiso 1.000000 R
H20b H 0.0929(12) -0.2382(7) 0.8849(6) 0.077(3) Uiso 1.000000 R
C23 C 0.2829(17) -0.5807(9) 0.9111(7) 0.085(3) Uani 1.000000 .
H23 H 0.3794(17) -0.6203(9) 0.9211(7) 0.102(4) Uiso 1.000000 R
C29 C -0.2851(17) -0.5887(10) 0.8254(7) 0.086(3) Uani 1.000000 .
H29 H -0.3832(17) -0.6310(10) 0.8049(7) 0.104(4) Uiso 1.000000 R
C19 C 0.6873(13) -0.1018(8) 0.8924(7) 0.076(3) Uani 1.000000 .
H19a H 0.710(7) -0.158(4) 0.849(4) 0.114(4) Uiso 1.000000 GR
H19b H 0.662(4) -0.028(4) 0.868(5) 0.114(4) Uiso 1.000000 GR
H19c H 0.782(3) -0.090(7) 0.9338(13) 0.114(4) Uiso 1.000000 GR
C28 C -0.2857(15) -0.4678(10) 0.8423(8) 0.084(3) Uani 1.000000 .
H28 H -0.3828(15) -0.4289(10) 0.8321(8) 0.101(4) Uiso 1.000000 R
N3 N -0.1815(12) -0.0270(7) 0.6376(5) 0.074(2) Uani 1.000000 .
N5 N -0.1126(12) -0.2063(8) 0.6309(6) 0.079(2) Uani 1.000000 .
C1 C -0.0569(15) -0.0956(9) 0.6242(5) 0.073(3) Uani 1.000000 .
C4 C -0.1741(17) 0.0973(9) 0.6352(8) 0.087(3) Uani 1.000000 .
H4a H -0.090(8) 0.1308(10) 0.678(4) 0.131(5) Uiso 1.000000 GR
H4b H -0.149(11) 0.1192(9) 0.581(2) 0.131(5) Uiso 1.000000 GR
H4c H -0.279(4) 0.1264(11) 0.645(6) 0.131(5) Uiso 1.000000 GR
C11 C -0.1820(13) -0.4177(9) 0.4984(6) 0.071(3) Uani 1.000000 .
C6 C -0.1225(14) -0.4109(9) 0.5845(6) 0.071(3) Uani 1.000000 .
C5 C -0.0169(15) -0.3096(9) 0.6222(7) 0.079(3) Uani 1.000000 .
H5a H 0.0693(15) -0.2928(9) 0.5870(7) 0.095(4) Uiso 1.000000 R
H5b H 0.0347(15) -0.3284(9) 0.6773(7) 0.095(4) Uiso 1.000000 R
C10 C -0.2771(15) -0.5172(11) 0.4644(7) 0.083(3) Uani 1.000000 .
C7 C -0.1622(18) -0.5002(10) 0.6307(8) 0.091(4) Uani 1.000000 .
H7 H -0.1229(18) -0.4960(10) 0.6879(8) 0.109(4) Uiso 1.000000 R
C3 C -0.2672(15) -0.2079(9) 0.6506(8) 0.087(3) Uani 1.000000 .
H3 H -0.3318(15) -0.2747(9) 0.6600(8) 0.104(4) Uiso 1.000000 R
C9 C -0.3100(18) -0.6062(10) 0.5177(9) 0.098(4) Uani 1.000000 .
H9 H -0.3712(18) -0.6743(10) 0.4954(9) 0.118(5) Uiso 1.000000 R
C15 C -0.3306(17) -0.5248(13) 0.3785(9) 0.102(4) Uani 1.000000 .
H15 H -0.3901(17) -0.5924(13) 0.3542(9) 0.123(5) Uiso 1.000000 R
C2 C -0.3119(16) -0.0966(12) 0.6544(9) 0.095(4) Uani 1.000000 .
H2 H -0.4136(16) -0.0715(12) 0.6664(9) 0.115(5) Uiso 1.000000 R
C12 C -0.1475(17) -0.3263(11) 0.4454(8) 0.090(3) Uani 1.000000 .
H12 H -0.0858(17) -0.2581(11) 0.4669(8) 0.108(4) Uiso 1.000000 R
C8 C -0.258(2) -0.5971(11) 0.5983(9) 0.104(4) Uani 1.000000 .
H8 H -0.285(2) -0.6564(11) 0.6332(9) 0.125(5) Uiso 1.000000 R
C13 C -0.2051(19) -0.3395(16) 0.3636(9) 0.111(5) Uani 1.000000 .
H13 H -0.1811(19) -0.2802(16) 0.3279(9) 0.133(6) Uiso 1.000000 R
C14 C -0.298(2) -0.4372(17) 0.3311(9) 0.121(5) Uani 1.000000 .
H14 H -0.339(2) -0.4424(17) 0.2742(9) 0.145(6) Uiso 1.000000 R


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
Br2 Zn1 2.3905(15) . ?
Se2 Zn1 2.4878(16) . ?
Se2 C16 1.868(9) . ?
Br1 Zn1 2.3988(17) . ?
Se1 Zn1 2.4665(14) . ?
Se1 C1 1.855(11) . ?
N1 C16 1.340(11) . ?
N1 C17 1.358(12) . ?
N1 C19 1.448(12) . ?
N2 C16 1.343(11) . ?
N2 C18 1.363(10) . ?
N2 C20 1.478(11) . ?
C21 C26 1.443(12) . ?
C21 C22 1.349(15) . ?
C21 C20 1.516(12) . ?
C18 C17 1.348(14) . ?
C26 C25 1.412(13) . ?
C26 C27 1.409(16) . ?
C30 C25 1.423(13) . ?
C30 C29 1.329(17) . ?
C25 C24 1.425(16) . ?
C27 C28 1.352(15) . ?
C24 C23 1.351(16) . ?
C22 C23 1.402(14) . ?
C29 C28 1.414(16) . ?
N3 C1 1.371(15) . ?
N3 C4 1.441(13) . ?
N3 C2 1.384(13) . ?
N5 C1 1.356(12) . ?
N5 C5 1.482(14) . ?
N5 C3 1.365(14) . ?
C11 C6 1.431(14) . ?
C11 C10 1.418(14) . ?
C11 C12 1.440(14) . ?
C6 C5 1.493(13) . ?
C6 C7 1.360(14) . ?
C10 C9 1.419(18) . ?
C10 C15 1.417(17) . ?
C7 C8 1.388(17) . ?
C3 C2 1.360(18) . ?
C9 C8 1.334(19) . ?
C15 C14 1.34(2) . ?
C12 C13 1.363(19) . ?
C13 C14 1.39(2) . ?

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
C16 Se2 Zn1 97.7(2) . . ?
C1 Se1 Zn1 93.8(3) . . ?
Se2 Zn1 Br2 113.41(6) . . ?
Br1 Zn1 Br2 110.97(6) . . ?
Br1 Zn1 Se2 107.41(5) . . ?
Se1 Zn1 Br2 106.54(5) . . ?
Se1 Zn1 Se2 102.99(5) . . ?
Se1 Zn1 Br1 115.43(7) . . ?
C17 N1 C16 110.1(8) . . ?
C19 N1 C16 124.9(8) . . ?
C19 N1 C17 125.0(8) . . ?
C18 N2 C16 109.5(8) . . ?
C20 N2 C16 125.3(7) . . ?
C20 N2 C18 125.1(8) . . ?
N1 C16 Se2 127.6(7) . . ?
N2 C16 Se2 126.1(6) . . ?
N2 C16 N1 106.3(7) . . ?
C22 C21 C26 120.6(9) . . ?
C20 C21 C26 117.1(9) . . ?
C20 C21 C22 122.3(8) . . ?
C17 C18 N2 107.2(8) . . ?
C25 C26 C21 117.9(10) . . ?
C27 C26 C21 123.7(9) . . ?
C27 C26 C25 118.4(9) . . ?
C18 C17 N1 106.9(8) . . ?
C29 C30 C25 120.7(10) . . ?
C30 C25 C26 118.8(10) . . ?
C24 C25 C26 120.0(9) . . ?
C24 C25 C30 121.2(9) . . ?
C28 C27 C26 121.5(10) . . ?
C23 C24 C25 119.1(9) . . ?
C23 C22 C21 120.1(10) . . ?
C21 C20 N2 112.6(8) . . ?
C22 C23 C24 122.2(12) . . ?
C28 C29 C30 121.2(11) . . ?
C29 C28 C27 119.4(12) . . ?
C4 N3 C1 124.6(9) . . ?
C2 N3 C1 108.8(9) . . ?
C2 N3 C4 126.5(11) . . ?
C5 N5 C1 124.9(10) . . ?
C3 N5 C1 109.9(10) . . ?
C3 N5 C5 125.1(9) . . ?
N3 C1 Se1 125.1(7) . . ?
N5 C1 Se1 128.5(10) . . ?
N5 C1 N3 106.4(10) . . ?
C10 C11 C6 119.2(10) . . ?
C12 C11 C6 121.7(9) . . ?
C12 C11 C10 119.1(10) . . ?
C5 C6 C11 121.0(9) . . ?
C7 C6 C11 118.2(10) . . ?
C7 C6 C5 120.9(10) . . ?
C6 C5 N5 110.5(9) . . ?
C9 C10 C11 118.2(11) . . ?
C15 C10 C11 118.7(12) . . ?
C15 C10 C9 123.1(12) . . ?
C8 C7 C6 123.1(12) . . ?
C2 C3 N5 107.7(10) . . ?
C8 C9 C10 121.9(11) . . ?
C14 C15 C10 120.6(13) . . ?
C3 C2 N3 107.2(11) . . ?
C13 C12 C11 118.7(12) . . ?
C9 C8 C7 119.4(12) . . ?
C14 C13 C12 121.6(13) . . ?
C13 C14 C15 121.3(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
