# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 1974291'
loop_
_audit_author_name
_audit_author_address
'yogesh kumar'
;banaras hindu university
India
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_sum            'C50 H36 N6 O2 S2 Zn'
_chemical_formula_moiety         'C50 H36 N6 O2 S2 Zn'
_chemical_formula_weight         882.410
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 0.00347 0.00161 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 0.31207 1.46666 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 0.01158 0.00611 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 0.00653 0.00323 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'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

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

_symmetry_Int_Tables_number      14
_cell_length_a                   19.902(5)
_cell_length_b                   9.306(2)
_cell_length_c                   25.052(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.827(7)
_cell_angle_gamma                90
_cell_volume                     4336.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    273.15
_cell_measurement_reflns_used    6095
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    0.711
_exptl_crystal_colour            red
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             1826.966
_diffrn_reflns_av_R_equivalents  0.2062
_diffrn_reflns_av_unetI/netI     0.1597
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9951
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38859
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9951
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.13
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -26
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              -16
_reflns_number_gt                6431
_reflns_number_total             10911
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.7071
_refine_diff_density_min         -1.3505
_refine_diff_density_rms         0.1761
_refine_ls_d_res_high            0.7458
_refine_ls_d_res_low             18.0149
_refine_ls_goodness_of_fit_ref   0.8799
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0651
_refine_ls_restrained_S_all      0.8799
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1768
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00O(H00O),
 C00P(H00P), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C012(H012), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01R(H01R)
;
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
Zn1 Zn 0.355436(19) 0.38183(4) 0.508907(16) 0.01900(12) Uani 1.000000 .
S2 S 0.86989(5) 0.65674(11) 0.69969(5) 0.0389(3) Uani 1.000000 .
S1 S -0.13952(5) 0.79819(12) 0.36336(5) 0.0403(3) Uani 1.000000 .
O004 O 0.42950(12) 0.4723(3) 0.57128(9) 0.0199(5) Uani 1.000000 .
O005 O 0.27962(12) 0.5126(2) 0.47132(10) 0.0213(5) Uani 1.000000 .
N3 N 0.29191(14) 0.2260(3) 0.52057(11) 0.0152(6) Uani 1.000000 .
N4 N 0.41934(14) 0.2769(3) 0.47599(11) 0.0161(6) Uani 1.000000 .
N2 N -0.01006(15) 0.4495(3) 0.43377(12) 0.0233(7) Uani 1.000000 .
N6 N 0.76462(15) 0.4301(3) 0.67779(12) 0.0223(6) Uani 1.000000 .
N5 N 0.72118(15) 0.3521(3) 0.64134(12) 0.0211(6) Uani 1.000000 .
N1 N -0.05139(15) 0.5551(3) 0.41188(12) 0.0246(7) Uani 1.000000 .
C00C C 0.21197(17) 0.4934(4) 0.46280(13) 0.0180(7) Uani 1.000000 .
C00D C 0.22317(16) 0.2409(4) 0.50410(13) 0.0171(7) Uani 1.000000 .
H00D H 0.19719(16) 0.1626(4) 0.50941(13) 0.0206(8) Uiso 1.000000 R
C00E C 0.32298(17) 0.0893(4) 0.54204(14) 0.0184(7) Uani 1.000000 .
C00F C 0.49758(17) 0.4478(4) 0.58457(14) 0.0182(7) Uani 1.000000 .
C00G C 0.48838(17) 0.2826(4) 0.50105(13) 0.0181(7) Uani 1.000000 .
H00G H 0.51545(17) 0.2317(4) 0.48386(13) 0.0217(8) Uiso 1.000000 R
C00H C 0.16329(18) 0.6070(4) 0.43621(14) 0.0213(7) Uani 1.000000 .
H00H H 0.18130(18) 0.6902(4) 0.42572(14) 0.0255(9) Uiso 1.000000 R
C00I C 0.60286(17) 0.3351(4) 0.57401(15) 0.0204(7) Uani 1.000000 .
H00I H 0.62231(17) 0.2753(4) 0.55351(15) 0.0245(9) Uiso 1.000000 R
C00J C 0.10820(17) 0.3615(4) 0.46752(13) 0.0187(7) Uani 1.000000 .
H00J H 0.08909(17) 0.2796(4) 0.47800(13) 0.0225(9) Uiso 1.000000 R
C00K C 0.52813(16) 0.3593(3) 0.55286(14) 0.0162(7) Uani 1.000000 .
C00L C 0.83642(17) 0.3739(4) 0.69618(14) 0.0215(7) Uani 1.000000 .
C00M C -0.12460(17) 0.5253(4) 0.40392(14) 0.0214(7) Uani 1.000000 .
C00N C 0.18251(17) 0.3672(4) 0.47821(13) 0.0175(7) Uani 1.000000 .
C00O C 0.29641(19) -0.0368(4) 0.51412(15) 0.0226(8) Uani 1.000000 .
H00O H 0.25574(19) -0.0353(4) 0.48105(15) 0.0271(9) Uiso 1.000000 R
C00P C 0.61882(18) 0.4898(4) 0.65333(14) 0.0206(7) Uani 1.000000 .
H00P H 0.64876(18) 0.5353(4) 0.68625(14) 0.0248(9) Uiso 1.000000 R
C00Q C 0.64807(16) 0.3960(4) 0.62353(14) 0.0183(7) Uani 1.000000 .
C00R C 0.38961(17) 0.1860(3) 0.42639(13) 0.0163(7) Uani 1.000000 .
C00S C 0.06301(17) 0.4732(4) 0.44206(14) 0.0213(7) Uani 1.000000 .
C00T C 0.3955(2) -0.0128(4) 0.36757(15) 0.0282(8) Uani 1.000000 .
H00T H 0.4204(2) -0.0909(4) 0.36071(15) 0.0338(10) Uiso 1.000000 R
C00U C 0.09172(19) 0.5977(4) 0.42574(14) 0.0251(8) Uani 1.000000 .
H00U H 0.06149(19) 0.6731(4) 0.40781(14) 0.0301(10) Uiso 1.000000 R
C00V C 0.38469(18) 0.0879(4) 0.59070(15) 0.0235(8) Uani 1.000000 .
H00V H 0.40382(18) 0.1735(4) 0.60895(15) 0.0283(9) Uiso 1.000000 R
C00W C 0.54663(18) 0.5145(4) 0.63412(14) 0.0208(7) Uani 1.000000 .
H00W H 0.52864(18) 0.5779(4) 0.65442(14) 0.0249(9) Uiso 1.000000 R
C00X C 0.42521(18) 0.0657(4) 0.41660(14) 0.0218(8) Uani 1.000000 .
H00X H 0.46928(18) 0.0387(4) 0.44340(14) 0.0261(9) Uiso 1.000000 R
C00Y C -0.17384(18) 0.6351(4) 0.37966(14) 0.0217(7) Uani 1.000000 .
C00Z C 0.3297(2) -0.1658(4) 0.53479(18) 0.0315(9) Uani 1.000000 .
H00Z H 0.3112(2) -0.2509(4) 0.51575(18) 0.0378(11) Uiso 1.000000 R
C010 C 0.89283(18) 0.4729(4) 0.71025(15) 0.0243(8) Uani 1.000000 .
C012 C 0.3293(2) 0.0221(4) 0.32847(15) 0.0269(8) Uani 1.000000 .
H012 H 0.3095(2) -0.0323(4) 0.29544(15) 0.0323(10) Uiso 1.000000 R
C013 C 0.9924(2) 0.7865(4) 0.77299(16) 0.0271(8) Uani 1.000000 .
H013 H 0.9767(2) 0.7596(4) 0.80239(16) 0.0326(10) Uiso 1.000000 R
C014 C 0.2925(2) 0.1378(4) 0.33831(16) 0.0299(9) Uani 1.000000 .
H014 H 0.2476(2) 0.1613(4) 0.31192(16) 0.0359(11) Uiso 1.000000 R
C015 C -0.14747(18) 0.3963(4) 0.41921(14) 0.0245(8) Uani 1.000000 .
H015 H -0.11443(18) 0.3234(4) 0.43515(14) 0.0294(9) Uiso 1.000000 R
C016 C 0.32208(18) 0.2203(4) 0.38762(15) 0.0251(8) Uani 1.000000 .
H016 H 0.29671(18) 0.2977(4) 0.39446(15) 0.0301(9) Uiso 1.000000 R
C017 C -0.21897(19) 0.3757(4) 0.41087(15) 0.0274(8) Uani 1.000000 .
H017 H -0.23414(19) 0.2895(4) 0.42160(15) 0.0329(10) Uiso 1.000000 R
C018 C -0.26866(18) 0.4843(4) 0.38630(14) 0.0257(8) Uani 1.000000 .
H018 H -0.31708(18) 0.4703(4) 0.38028(14) 0.0309(10) Uiso 1.000000 R
C019 C 0.8508(2) 0.2284(4) 0.70073(15) 0.0279(8) Uani 1.000000 .
H019 H 0.8130(2) 0.1632(4) 0.69141(15) 0.0335(10) Uiso 1.000000 R
C01A C 0.3902(2) -0.1690(4) 0.58361(18) 0.0320(9) Uani 1.000000 .
H01A H 0.4127(2) -0.2559(4) 0.59752(18) 0.0384(11) Uiso 1.000000 R
C01B C 1.0543(2) 0.8673(4) 0.78434(17) 0.0309(9) Uani 1.000000 .
H01B H 1.0803(2) 0.8933(4) 0.82187(17) 0.0371(11) Uiso 1.000000 R
C01C C -0.24603(18) 0.6112(4) 0.37109(15) 0.0250(8) Uani 1.000000 .
H01C H -0.27946(18) 0.6831(4) 0.35470(15) 0.0300(9) Uiso 1.000000 R
C01D C 0.9763(2) 0.2759(4) 0.73293(16) 0.0340(10) Uani 1.000000 .
H01D H 1.0234(2) 0.2426(4) 0.74557(16) 0.0408(11) Uiso 1.000000 R
C01E C 0.96359(18) 0.4215(4) 0.72860(15) 0.0280(9) Uani 1.000000 .
H01E H 1.00187(18) 0.4856(4) 0.73783(15) 0.0335(10) Uiso 1.000000 R
C01F C 0.95417(19) 0.7463(4) 0.71734(16) 0.0304(9) Uani 1.000000 .
C01G C 0.4175(2) -0.0417(4) 0.61185(16) 0.0324(9) Uani 1.000000 .
H01G H 0.4580(2) -0.0434(4) 0.64507(16) 0.0389(11) Uiso 1.000000 R
C01H C -0.2194(2) 0.8910(4) 0.32350(17) 0.0317(9) Uani 1.000000 .
C01I C -0.3208(3) 0.9170(5) 0.23790(18) 0.0459(12) Uani 1.000000 .
H01I H -0.3485(3) 0.8844(5) 0.20165(18) 0.0551(14) Uiso 1.000000 R
C01J C 0.9206(2) 0.1785(4) 0.71891(17) 0.0355(10) Uani 1.000000 .
H01J H 0.9299(2) 0.0803(4) 0.72168(17) 0.0427(12) Uiso 1.000000 R
C01K C -0.2610(3) 0.8435(5) 0.26918(17) 0.0426(11) Uani 1.000000 .
H01K H -0.2477(3) 0.7613(5) 0.25427(17) 0.0511(13) Uiso 1.000000 R
C01L C -0.2401(2) 1.0107(5) 0.34513(18) 0.0388(10) Uani 1.000000 .
H01L H -0.2135(2) 1.0421(5) 0.38183(18) 0.0466(12) Uiso 1.000000 R
C01M C -0.3408(2) 1.0374(5) 0.2588(2) 0.0481(13) Uani 1.000000 .
H01M H -0.3818(2) 1.0873(5) 0.2367(2) 0.0577(15) Uiso 1.000000 R
C01N C 1.0779(2) 0.9092(5) 0.74278(18) 0.0397(11) Uani 1.000000 .
H01N H 1.1196(2) 0.9638(5) 0.75174(18) 0.0476(13) Uiso 1.000000 R
C01O C 0.9783(3) 0.7910(6) 0.67410(18) 0.0525(14) Uani 1.000000 .
H01O H 0.9525(3) 0.7665(6) 0.63636(18) 0.0630(16) Uiso 1.000000 R
C01P C -0.3012(3) 1.0855(5) 0.3121(2) 0.0473(12) Uani 1.000000 .
H01P H -0.3150(3) 1.1682(5) 0.3263(2) 0.0568(14) Uiso 1.000000 R
C01R C 1.0404(3) 0.8715(6) 0.6871(2) 0.0619(16) Uani 1.000000 .
H01R H 1.0568(3) 0.9000(6) 0.6582(2) 0.0743(19) 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
Zn1 O004 1.920(2) . ?
Zn1 O005 1.906(2) . ?
Zn1 N3 2.012(3) . ?
Zn1 N4 1.999(3) . ?
S2 C010 1.766(4) . ?
S2 C01F 1.782(4) . ?
S1 C00Y 1.771(4) . ?
S1 C01H 1.772(4) . ?
O004 C00F 1.295(4) . ?
O005 C00C 1.298(4) . ?
N3 C00D 1.288(4) . ?
N3 C00E 1.433(4) . ?
N4 C00G 1.293(4) . ?
N4 C00R 1.445(4) . ?
N2 N1 1.274(4) . ?
N2 C00S 1.411(4) . ?
N6 N5 1.244(4) . ?
N6 C00L 1.435(4) . ?
N5 C00Q 1.422(4) . ?
N1 C00M 1.426(4) . ?
C00C C00H 1.429(4) . ?
C00C C00N 1.426(5) . ?
C00D H00D 0.9300 . ?
C00D C00N 1.443(5) . ?
C00E C00O 1.372(5) . ?
C00E C00V 1.389(5) . ?
C00F C00K 1.422(5) . ?
C00F C00W 1.420(4) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.446(4) . ?
C00H H00H 0.9300 . ?
C00H C00U 1.356(5) . ?
C00I H00I 0.9300 . ?
C00I C00K 1.408(4) . ?
C00I C00Q 1.370(5) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.407(4) . ?
C00J C00S 1.374(5) . ?
C00L C010 1.397(5) . ?
C00L C019 1.380(5) . ?
C00M C00Y 1.396(5) . ?
C00M C015 1.386(5) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.380(5) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.403(5) . ?
C00P C00W 1.363(5) . ?
C00R C00X 1.392(5) . ?
C00R C016 1.387(4) . ?
C00S C00U 1.415(5) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.370(5) . ?
C00T C012 1.372(5) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C01G 1.384(5) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y C01C 1.393(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C01A 1.379(6) . ?
C010 C01E 1.401(5) . ?
C012 H012 0.9300 . ?
C012 C014 1.372(5) . ?
C013 H013 0.9300 . ?
C013 C01B 1.384(5) . ?
C013 C01F 1.381(5) . ?
C014 H014 0.9300 . ?
C014 C016 1.395(5) . ?
C015 H015 0.9300 . ?
C015 C017 1.376(5) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C017 C018 1.395(5) . ?
C018 H018 0.9300 . ?
C018 C01C 1.366(5) . ?
C019 H019 0.9300 . ?
C019 C01J 1.379(5) . ?
C01A H01A 0.9300 . ?
C01A C01G 1.388(6) . ?
C01B H01B 0.9300 . ?
C01B C01N 1.343(6) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01D C01E 1.375(5) . ?
C01D C01J 1.377(5) . ?
C01E H01E 0.9300 . ?
C01F C01O 1.396(6) . ?
C01G H01G 0.9300 . ?
C01H C01K 1.389(6) . ?
C01H C01L 1.366(6) . ?
C01I H01I 0.9300 . ?
C01I C01K 1.356(6) . ?
C01I C01M 1.355(7) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01P 1.390(6) . ?
C01M H01M 0.9300 . ?
C01M C01P 1.362(7) . ?
C01N H01N 0.9300 . ?
C01N C01R 1.374(6) . ?
C01O H01O 0.9300 . ?
C01O C01R 1.382(7) . ?
C01P H01P 0.9300 . ?
C01R H01R 0.9300 . ?

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
O005 Zn1 O004 111.45(10) . . ?
N3 Zn1 O004 122.55(10) . . ?
N3 Zn1 O005 95.96(10) . . ?
N4 Zn1 O004 97.65(10) . . ?
N4 Zn1 O005 128.02(10) . . ?
N4 Zn1 N3 103.45(11) . . ?
C01F S2 C010 104.20(18) . . ?
C01H S1 C00Y 101.85(17) . . ?
C00F O004 Zn1 124.2(2) . . ?
C00C O005 Zn1 125.8(2) . . ?
C00D N3 Zn1 121.8(2) . . ?
C00E N3 Zn1 119.0(2) . . ?
C00E N3 C00D 118.9(3) . . ?
C00G N4 Zn1 120.1(2) . . ?
C00R N4 Zn1 121.0(2) . . ?
C00R N4 C00G 118.8(3) . . ?
C00S N2 N1 114.6(3) . . ?
C00L N6 N5 112.1(3) . . ?
C00Q N5 N6 115.4(3) . . ?
C00M N1 N2 112.4(3) . . ?
C00H C00C O005 117.8(3) . . ?
C00N C00C O005 124.8(3) . . ?
C00N C00C C00H 117.4(3) . . ?
H00D C00D N3 116.81(19) . . ?
C00N C00D N3 126.4(3) . . ?
C00N C00D H00D 116.81(18) . . ?
C00O C00E N3 122.1(3) . . ?
C00V C00E N3 117.8(3) . . ?
C00V C00E C00O 120.0(3) . . ?
C00K C00F O004 125.0(3) . . ?
C00W C00F O004 118.6(3) . . ?
C00W C00F C00K 116.3(3) . . ?
H00G C00G N4 116.42(19) . . ?
C00K C00G N4 127.2(3) . . ?
C00K C00G H00G 116.42(18) . . ?
H00H C00H C00C 118.9(2) . . ?
C00U C00H C00C 122.3(3) . . ?
C00U C00H H00H 118.9(2) . . ?
C00K C00I H00I 118.65(19) . . ?
C00Q C00I H00I 118.6(2) . . ?
C00Q C00I C00K 122.7(3) . . ?
C00N C00J H00J 119.0(2) . . ?
C00S C00J H00J 119.0(2) . . ?
C00S C00J C00N 122.0(3) . . ?
C00G C00K C00F 125.5(3) . . ?
C00I C00K C00F 119.1(3) . . ?
C00I C00K C00G 115.2(3) . . ?
C010 C00L N6 117.4(3) . . ?
C019 C00L N6 122.5(3) . . ?
C019 C00L C010 120.1(3) . . ?
C00Y C00M N1 116.3(3) . . ?
C015 C00M N1 123.3(3) . . ?
C015 C00M C00Y 120.4(3) . . ?
C00D C00N C00C 125.0(3) . . ?
C00J C00N C00C 119.0(3) . . ?
C00J C00N C00D 116.0(3) . . ?
H00O C00O C00E 119.8(2) . . ?
C00Z C00O C00E 120.4(3) . . ?
C00Z C00O H00O 119.8(2) . . ?
C00Q C00P H00P 119.94(18) . . ?
C00W C00P H00P 119.9(2) . . ?
C00W C00P C00Q 120.1(3) . . ?
C00I C00Q N5 115.8(3) . . ?
C00P C00Q N5 125.7(3) . . ?
C00P C00Q C00I 118.4(3) . . ?
C00X C00R N4 122.9(3) . . ?
C016 C00R N4 117.8(3) . . ?
C016 C00R C00X 119.3(3) . . ?
C00J C00S N2 114.9(3) . . ?
C00U C00S N2 125.9(3) . . ?
C00U C00S C00J 119.2(3) . . ?
C00X C00T H00T 119.6(2) . . ?
C012 C00T H00T 119.6(2) . . ?
C012 C00T C00X 120.9(4) . . ?
C00S C00U C00H 120.1(3) . . ?
H00U C00U C00H 120.0(2) . . ?
H00U C00U C00S 119.97(19) . . ?
H00V C00V C00E 120.2(2) . . ?
C01G C00V C00E 119.6(3) . . ?
C01G C00V H00V 120.2(2) . . ?
C00P C00W C00F 123.1(3) . . ?
H00W C00W C00F 118.5(2) . . ?
H00W C00W C00P 118.5(2) . . ?
C00T C00X C00R 120.1(3) . . ?
H00X C00X C00R 119.93(18) . . ?
H00X C00X C00T 119.9(2) . . ?
C00M C00Y S1 117.3(3) . . ?
C01C C00Y S1 124.2(3) . . ?
C01C C00Y C00M 118.5(3) . . ?
H00Z C00Z C00O 119.9(2) . . ?
C01A C00Z C00O 120.2(4) . . ?
C01A C00Z H00Z 119.9(2) . . ?
C00L C010 S2 117.3(3) . . ?
C01E C010 S2 123.8(3) . . ?
C01E C010 C00L 118.8(3) . . ?
H012 C012 C00T 120.1(2) . . ?
C014 C012 C00T 119.7(3) . . ?
C014 C012 H012 120.1(2) . . ?
C01B C013 H013 120.5(2) . . ?
C01F C013 H013 120.5(2) . . ?
C01F C013 C01B 119.0(4) . . ?
H014 C014 C012 119.8(2) . . ?
C016 C014 C012 120.5(3) . . ?
C016 C014 H014 119.8(2) . . ?
H015 C015 C00M 119.9(2) . . ?
C017 C015 C00M 120.1(3) . . ?
C017 C015 H015 119.9(2) . . ?
C014 C016 C00R 119.5(3) . . ?
H016 C016 C00R 120.3(2) . . ?
H016 C016 C014 120.3(2) . . ?
H017 C017 C015 120.0(2) . . ?
C018 C017 C015 119.9(4) . . ?
C018 C017 H017 120.0(2) . . ?
H018 C018 C017 120.1(2) . . ?
C01C C018 C017 119.8(3) . . ?
C01C C018 H018 120.1(2) . . ?
H019 C019 C00L 119.6(2) . . ?
C01J C019 C00L 120.9(4) . . ?
C01J C019 H019 119.6(2) . . ?
H01A C01A C00Z 120.2(2) . . ?
C01G C01A C00Z 119.6(3) . . ?
C01G C01A H01A 120.2(2) . . ?
H01B C01B C013 119.0(2) . . ?
C01N C01B C013 122.0(4) . . ?
C01N C01B H01B 119.0(2) . . ?
C018 C01C C00Y 121.3(3) . . ?
H01C C01C C00Y 119.4(2) . . ?
H01C C01C C018 119.4(2) . . ?
C01E C01D H01D 119.4(2) . . ?
C01J C01D H01D 119.4(2) . . ?
C01J C01D C01E 121.3(4) . . ?
C01D C01E C010 119.8(3) . . ?
H01E C01E C010 120.1(2) . . ?
H01E C01E C01D 120.1(2) . . ?
C013 C01F S2 120.6(3) . . ?
C01O C01F S2 120.0(3) . . ?
C01O C01F C013 119.0(4) . . ?
C01A C01G C00V 120.2(3) . . ?
H01G C01G C00V 119.9(2) . . ?
H01G C01G C01A 119.9(2) . . ?
C01K C01H S1 120.0(3) . . ?
C01L C01H S1 120.7(3) . . ?
C01L C01H C01K 119.3(4) . . ?
C01K C01I H01I 119.6(3) . . ?
C01M C01I H01I 119.6(3) . . ?
C01M C01I C01K 120.8(4) . . ?
C01D C01J C019 119.2(4) . . ?
H01J C01J C019 120.4(2) . . ?
H01J C01J C01D 120.4(2) . . ?
C01I C01K C01H 120.0(4) . . ?
H01K C01K C01H 120.0(2) . . ?
H01K C01K C01I 120.0(3) . . ?
H01L C01L C01H 120.1(2) . . ?
C01P C01L C01H 119.7(4) . . ?
C01P C01L H01L 120.1(3) . . ?
H01M C01M C01I 119.9(3) . . ?
C01P C01M C01I 120.2(4) . . ?
C01P C01M H01M 119.9(3) . . ?
H01N C01N C01B 120.0(2) . . ?
C01R C01N C01B 120.1(4) . . ?
C01R C01N H01N 120.0(3) . . ?
H01O C01O C01F 119.8(2) . . ?
C01R C01O C01F 120.4(4) . . ?
C01R C01O H01O 119.8(3) . . ?
C01M C01P C01L 119.9(4) . . ?
H01P C01P C01L 120.0(3) . . ?
H01P C01P C01M 120.0(3) . . ?
C01O C01R C01N 119.6(5) . . ?
H01R C01R C01N 120.2(3) . . ?
H01R C01R C01O 120.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O004 C00F C00K 4.9(3) . . . . ?
Zn1 O004 C00F C00W -175.7(3) . . . . ?
Zn1 O005 C00C C00H 177.0(3) . . . . ?
Zn1 O005 C00C C00N -2.8(3) . . . . ?
Zn1 N3 C00D C00N -2.8(3) . . . . ?
Zn1 N3 C00E C00O -125.7(3) . . . . ?
Zn1 N3 C00E C00V 50.0(3) . . . . ?
Zn1 N4 C00G C00K -0.0(3) . . . . ?
Zn1 N4 C00R C00X -150.1(2) . . . . ?
Zn1 N4 C00R C016 28.9(3) . . . . ?
S2 C010 C00L N6 -3.9(3) . . . . ?
S2 C010 C00L C019 176.7(3) . . . . ?
S2 C010 C01E C01D -176.7(3) . . . . ?
S2 C01F C013 C01B -174.2(3) . . . . ?
S2 C01F C01O C01R 174.3(4) . . . . ?
S1 C00Y C00M N1 -1.4(3) . . . . ?
S1 C00Y C00M C015 178.2(3) . . . . ?
S1 C00Y C01C C018 -177.9(3) . . . . ?
S1 C01H C01K C01I -177.9(4) . . . . ?
S1 C01H C01L C01P 177.1(4) . . . . ?
O004 C00F C00K C00G -0.1(4) . . . . ?
O004 C00F C00K C00I -176.3(3) . . . . ?
O004 C00F C00W C00P 176.5(3) . . . . ?
O005 C00C C00H C00U -179.6(3) . . . . ?
O005 C00C C00N C00D -1.8(4) . . . . ?
O005 C00C C00N C00J 178.7(3) . . . . ?
N3 C00D C00N C00C 4.9(4) . . . . ?
N3 C00D C00N C00J -175.6(3) . . . . ?
N3 C00E C00O C00Z 177.2(3) . . . . ?
N3 C00E C00V C01G -178.2(3) . . . . ?
N4 C00G C00K C00F -2.6(4) . . . . ?
N4 C00G C00K C00I 173.7(4) . . . . ?
N4 C00R C00X C00T -177.3(3) . . . . ?
N4 C00R C016 C014 178.0(3) . . . . ?
N2 N1 C00M C00Y -179.5(3) . . . . ?
N2 N1 C00M C015 0.9(4) . . . . ?
N2 C00S C00J C00N 179.2(3) . . . . ?
N2 C00S C00U C00H -180.0(4) . . . . ?
N6 N5 C00Q C00I 163.8(3) . . . . ?
N6 N5 C00Q C00P -19.0(4) . . . . ?
N6 C00L C010 C01E 179.7(3) . . . . ?
N6 C00L C019 C01J -179.6(4) . . . . ?
N5 C00Q C00I C00K 175.3(3) . . . . ?
N5 C00Q C00P C00W -174.6(3) . . . . ?
N1 C00M C00Y C01C -179.9(3) . . . . ?
N1 C00M C015 C017 179.2(3) . . . . ?
C00C C00H C00U C00S 1.0(4) . . . . ?
C00C C00N C00J C00S 0.8(4) . . . . ?
C00D C00N C00J C00S -178.7(3) . . . . ?
C00E C00O C00Z C01A -0.4(4) . . . . ?
C00E C00V C01G C01A 2.0(4) . . . . ?
C00F C00K C00I C00Q -1.5(4) . . . . ?
C00F C00W C00P C00Q 0.7(4) . . . . ?
C00G C00K C00I C00Q -178.0(3) . . . . ?
C00H C00U C00S C00J -1.2(4) . . . . ?
C00I C00Q C00P C00W 2.5(4) . . . . ?
C00L C010 C01E C01D -0.6(4) . . . . ?
C00L C019 C01J C01D 0.4(4) . . . . ?
C00M C00Y C01C C018 0.5(4) . . . . ?
C00M C015 C017 C018 0.8(4) . . . . ?
C00O C00Z C01A C01G 0.1(4) . . . . ?
C00R C00X C00T C012 -2.4(4) . . . . ?
C00R C016 C014 C012 1.0(4) . . . . ?
C00T C012 C014 C016 0.3(4) . . . . ?
C00V C01G C01A C00Z -0.9(5) . . . . ?
C00Y C01C C018 C017 -0.0(4) . . . . ?
C010 C01E C01D C01J 0.8(5) . . . . ?
C013 C01B C01N C01R -0.3(5) . . . . ?
C013 C01F C01O C01R 1.5(5) . . . . ?
C015 C017 C018 C01C -0.6(4) . . . . ?
C019 C01J C01D C01E -0.6(5) . . . . ?
C01B C01N C01R C01O 0.4(5) . . . . ?
C01F C01O C01R C01N -1.0(6) . . . . ?
C01H C01K C01I C01M 0.3(6) . . . . ?
C01H C01L C01P C01M 1.4(5) . . . . ?
C01I C01M C01P C01L -0.1(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 189.1 53.6 ?
2 0.500 0.500 0.000 189.1 53.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_C2
_database_code_depnum_ccdc_archive 'CCDC 1974292'
loop_
_audit_author_name
_audit_author_address
'YOGESH KUMAR'
;Banaras Hindu University
India
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H40 N6 O2 S2 Zn'
_chemical_formula_sum            'C52 H40 N6 O2 S2 Zn'
_chemical_formula_weight         910.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8345(18)
_cell_length_b                   14.111(2)
_cell_length_c                   16.085(3)
_cell_angle_alpha                109.261(6)
_cell_angle_beta                 107.479(5)
_cell_angle_gamma                91.516(6)
_cell_volume                     2192.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      28.29

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.705
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37279
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.419
_diffrn_reflns_theta_max         28.342
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10853
_reflns_number_gt                8077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10853
_refine_ls_number_parameters     570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3924(3) 0.7572(2) 1.33791(19) 0.0292(6) Uani 1 1 d . . . . .
H1 H 1.341863 0.720430 1.357475 0.035 Uiso 1 1 calc R U . . .
C2 C 1.4494(3) 0.8566(2) 1.3939(2) 0.0357(7) Uani 1 1 d . . . . .
H2 H 1.435734 0.886230 1.450772 0.043 Uiso 1 1 calc R U . . .
C3 C 1.5256(3) 0.9113(2) 1.3662(2) 0.0341(7) Uani 1 1 d . . . . .
H3 H 1.564392 0.977097 1.404432 0.041 Uiso 1 1 calc R U . . .
C4 C 1.5442(3) 0.8678(2) 1.2809(2) 0.0317(6) Uani 1 1 d . . . . .
H4 H 1.595390 0.904587 1.261817 0.038 Uiso 1 1 calc R U . . .
C5 C 1.4871(3) 0.7700(2) 1.22418(18) 0.0262(6) Uani 1 1 d . . . . .
H5 H 1.498925 0.741599 1.166581 0.031 Uiso 1 1 calc R U . . .
C6 C 1.4119(2) 0.7138(2) 1.25275(18) 0.0229(5) Uani 1 1 d . . . . .
S1 S 1.33186(6) 0.59050(6) 1.17811(6) 0.03371(19) Uani 1 1 d . . . . .
C8 C 1.4668(2) 0.52430(19) 1.16625(17) 0.0195(5) Uani 1 1 d . . . . .
C9 C 1.5857(2) 0.5467(2) 1.23910(18) 0.0227(5) Uani 1 1 d . . . . .
H9 H 1.595486 0.597324 1.295988 0.027 Uiso 1 1 calc R U . . .
C10 C 1.6882(2) 0.49431(19) 1.22706(18) 0.0218(5) Uani 1 1 d . . . . .
H10 H 1.767528 0.510911 1.275297 0.026 Uiso 1 1 calc R U . . .
C11 C 1.6737(2) 0.4169(2) 1.14339(18) 0.0238(5) Uani 1 1 d . . . . .
H11 H 1.743192 0.381648 1.135610 0.029 Uiso 1 1 calc R U . . .
C12 C 1.5559(3) 0.3923(2) 1.07158(18) 0.0241(6) Uani 1 1 d . . . . .
H12 H 1.545792 0.339494 1.015921 0.029 Uiso 1 1 calc R U . . .
N1 N 1.3298(2) 0.43092(16) 1.01040(14) 0.0219(5) Uani 1 1 d . . . . .
C13 C 1.4519(2) 0.44616(19) 1.08211(17) 0.0200(5) Uani 1 1 d . . . . .
C16 C 1.2029(2) 0.35224(19) 0.86158(17) 0.0197(5) Uani 1 1 d . . . . .
N2 N 1.3204(2) 0.36069(16) 0.93453(14) 0.0212(5) Uani 1 1 d . . . . .
C17 C 1.1057(2) 0.4163(2) 0.86916(18) 0.0217(5) Uani 1 1 d . . . . .
H17 H 1.113172 0.465286 0.926428 0.026 Uiso 1 1 calc R U . . .
C18 C 1.0006(2) 0.4065(2) 0.79243(18) 0.0226(5) Uani 1 1 d . . . . .
H18 H 0.936772 0.448531 0.799150 0.027 Uiso 1 1 calc R U . . .
C19 C 0.9855(2) 0.33463(19) 0.70310(17) 0.0199(5) Uani 1 1 d . . . . .
C20 C 1.0845(2) 0.26951(19) 0.69546(17) 0.0191(5) Uani 1 1 d . . . . .
C21 C 1.1901(2) 0.28086(19) 0.77651(17) 0.0198(5) Uani 1 1 d . . . . .
H21 H 1.253530 0.238128 0.771995 0.024 Uiso 1 1 calc R U . . .
C22 C 1.0871(2) 0.19413(18) 0.61205(17) 0.0189(5) Uani 1 1 d . . . . .
H22 H 1.157016 0.157140 0.617943 0.023 Uiso 1 1 calc R U . . .
N3 N 1.00369(19) 0.17023(16) 0.52806(14) 0.0194(4) Uani 1 1 d . . . . .
O1 O 0.88434(17) 0.33125(14) 0.63297(12) 0.0250(4) Uani 1 1 d . . . . .
Zn1 Zn 0.85110(3) 0.24564(2) 0.50580(2) 0.02149(11) Uani 1 1 d . . . . .
C26 C 1.0282(2) 0.09747(19) 0.45174(17) 0.0200(5) Uani 1 1 d . . . . .
C27 C 1.1532(3) 0.0788(2) 0.44960(19) 0.0277(6) Uani 1 1 d . . . . .
H27 H 1.225904 0.115013 0.500330 0.033 Uiso 1 1 calc R U . . .
C28 C 1.1695(3) 0.0074(2) 0.3731(2) 0.0306(6) Uani 1 1 d . . . . .
H28 H 1.253592 -0.004917 0.373553 0.037 Uiso 1 1 calc R U . . .
C29 C 1.0636(3) -0.0471(2) 0.29472(18) 0.0268(6) Uani 1 1 d . . . . .
C30 C 0.9404(3) -0.0269(2) 0.29676(18) 0.0252(6) Uani 1 1 d . . . . .
H30 H 0.868200 -0.062015 0.245174 0.030 Uiso 1 1 calc R U . . .
C31 C 0.9212(3) 0.04411(19) 0.37316(18) 0.0225(5) Uani 1 1 d . . . . .
H31 H 0.836960 0.056388 0.372313 0.027 Uiso 1 1 calc R U . . .
O2 O 0.67324(18) 0.18114(15) 0.44910(13) 0.0293(5) Uani 1 1 d . . . . .
C34 C 0.5842(2) 0.2058(2) 0.38731(18) 0.0240(6) Uani 1 1 d . . . . .
C35 C 0.4523(3) 0.1695(3) 0.3675(2) 0.0373(8) Uani 1 1 d . . . . .
H35 H 0.432660 0.130738 0.399906 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3517(3) 0.1890(2) 0.3025(2) 0.0359(7) Uani 1 1 d . . . . .
H36 H 0.266149 0.162475 0.290718 0.043 Uiso 1 1 calc R U . . .
C37 C 0.3781(2) 0.2493(2) 0.25348(18) 0.0250(6) Uani 1 1 d . . . . .
C38 C 0.5049(2) 0.28806(19) 0.27282(18) 0.0218(5) Uani 1 1 d . . . . .
H38 H 0.522224 0.328867 0.241433 0.026 Uiso 1 1 calc R U . . .
C39 C 0.6106(2) 0.26807(19) 0.33910(17) 0.0191(5) Uani 1 1 d . . . . .
C40 C 0.7386(2) 0.31261(19) 0.35176(17) 0.0202(5) Uani 1 1 d . . . . .
H40 H 0.742958 0.347761 0.312719 0.024 Uiso 1 1 calc R U . . .
N4 N 0.84896(19) 0.30981(16) 0.41110(14) 0.0188(4) Uani 1 1 d . . . . .
C42 C 0.9676(2) 0.35477(19) 0.40934(18) 0.0197(5) Uani 1 1 d . . . . .
C43 C 0.9832(2) 0.3625(2) 0.32889(18) 0.0238(6) Uani 1 1 d . . . . .
H43 H 0.915562 0.335444 0.272392 0.029 Uiso 1 1 calc R U . . .
C44 C 1.0994(3) 0.4104(2) 0.33281(19) 0.0274(6) Uani 1 1 d . . . . .
H44 H 1.107769 0.416602 0.278891 0.033 Uiso 1 1 calc R U . . .
C45 C 1.2037(2) 0.4494(2) 0.4158(2) 0.0260(6) Uani 1 1 d . . . . .
C46 C 1.1890(2) 0.4378(2) 0.49471(19) 0.0256(6) Uani 1 1 d . . . . .
H46 H 1.258772 0.461026 0.550236 0.031 Uiso 1 1 calc R U . . .
C47 C 1.0724(2) 0.3923(2) 0.49268(18) 0.0236(5) Uani 1 1 d . . . . .
H47 H 1.064083 0.386836 0.546851 0.028 Uiso 1 1 calc R U . . .
N5 N 0.2784(2) 0.27254(18) 0.18516(16) 0.0251(5) Uani 1 1 d . . . . .
N6 N 0.1691(2) 0.22580(18) 0.16851(16) 0.0264(5) Uani 1 1 d . . . . .
C51 C 0.0602(2) 0.2435(2) 0.10259(18) 0.0221(5) Uani 1 1 d . . . . .
C52 C 0.0613(3) 0.3157(2) 0.06054(18) 0.0239(5) Uani 1 1 d . . . . .
H52 H 0.138351 0.356766 0.073850 0.029 Uiso 1 1 calc R U . . .
C53 C -0.0537(3) 0.3251(2) -0.00098(19) 0.0263(6) Uani 1 1 d . . . . .
H53 H -0.054104 0.372936 -0.029313 0.032 Uiso 1 1 calc R U . . .
C54 C -0.1684(3) 0.2639(2) -0.02079(19) 0.0277(6) Uani 1 1 d . . . . .
H54 H -0.245160 0.270816 -0.062533 0.033 Uiso 1 1 calc R U . . .
C55 C -0.1701(3) 0.1925(2) 0.0207(2) 0.0274(6) Uani 1 1 d . . . . .
H55 H -0.247664 0.151592 0.006868 0.033 Uiso 1 1 calc R U . . .
C56 C -0.0552(2) 0.1821(2) 0.08354(18) 0.0237(6) Uani 1 1 d . . . . .
S2 S -0.04211(7) 0.09565(7) 0.14324(7) 0.0452(2) Uani 1 1 d . . . . .
C58 C -0.2041(3) 0.0320(2) 0.1044(2) 0.0286(6) Uani 1 1 d . . . . .
C59 C -0.2925(3) 0.0724(2) 0.1489(2) 0.0371(7) Uani 1 1 d . . . . .
H59 H -0.272330 0.138187 0.192110 0.044 Uiso 1 1 calc R U . . .
C60 C -0.4091(3) 0.0163(3) 0.1297(3) 0.0465(9) Uani 1 1 d . . . . .
H60 H -0.468374 0.044011 0.159202 0.056 Uiso 1 1 calc R U . . .
C61 C -0.4385(3) -0.0828(3) 0.0656(3) 0.0474(9) Uani 1 1 d . . . . .
H61 H -0.516405 -0.122049 0.053759 0.057 Uiso 1 1 calc R U . . .
C62 C -0.3523(3) -0.1225(3) 0.0198(3) 0.0465(9) Uani 1 1 d . . . . .
H62 H -0.372990 -0.187986 -0.024088 0.056 Uiso 1 1 calc R U . . .
C63 C -0.2349(3) -0.0650(2) 0.0390(2) 0.0357(7) Uani 1 1 d . . . . .
H63 H -0.176763 -0.091617 0.007946 0.043 Uiso 1 1 calc R U . . .
C1AA C 1.0841(3) -0.1233(2) 0.2108(2) 0.0379(7) Uani 1 1 d . . . . .
H1AA H 1.097195 -0.089694 0.170451 0.057 Uiso 1 1 calc R U . . .
H1AB H 1.008622 -0.174108 0.177931 0.057 Uiso 1 1 calc R U . . .
H1AC H 1.159561 -0.154696 0.230544 0.057 Uiso 1 1 calc R U . . .
C0AA C 1.3292(3) 0.5021(2) 0.4185(2) 0.0378(7) Uani 1 1 d . . . . .
H0AA H 1.393775 0.456808 0.418658 0.057 Uiso 1 1 calc R U . . .
H0AB H 1.360290 0.561473 0.473837 0.057 Uiso 1 1 calc R U . . .
H0AC H 1.313042 0.521337 0.364611 0.057 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.386(4) . ?
C1 C2 1.395(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 H5 0.9300 . ?
C6 S1 1.772(3) . ?
S1 C8 1.780(3) . ?
C8 C13 1.396(4) . ?
C8 C9 1.400(3) . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(4) . ?
C12 H12 0.9300 . ?
N1 N2 1.266(3) . ?
N1 C13 1.425(3) . ?
C16 C21 1.369(4) . ?
C16 C17 1.412(4) . ?
C16 N2 1.419(3) . ?
C17 C18 1.369(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(4) . ?
C18 H18 0.9300 . ?
C19 O1 1.302(3) . ?
C19 C20 1.437(3) . ?
C20 C21 1.411(3) . ?
C20 C22 1.420(4) . ?
C21 H21 0.9300 . ?
C22 N3 1.306(3) . ?
C22 H22 0.9300 . ?
N3 C26 1.418(3) . ?
N3 Zn1 1.996(2) . ?
O1 Zn1 1.9176(19) . ?
Zn1 O2 1.9176(19) . ?
Zn1 N4 2.008(2) . ?
C26 C27 1.394(4) . ?
C26 C31 1.398(3) . ?
C27 C28 1.372(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.394(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(4) . ?
C29 C1AA 1.504(4) . ?
C30 C31 1.382(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
O2 C34 1.308(3) . ?
C34 C35 1.410(4) . ?
C34 C39 1.423(3) . ?
C35 C36 1.369(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.412(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.369(4) . ?
C37 N5 1.423(3) . ?
C38 C39 1.418(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.435(3) . ?
C40 N4 1.298(3) . ?
C40 H40 0.9300 . ?
N4 C42 1.431(3) . ?
C42 C43 1.392(4) . ?
C42 C47 1.397(3) . ?
C43 C44 1.388(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(4) . ?
C45 C0AA 1.514(4) . ?
C46 C47 1.388(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
N5 N6 1.249(3) . ?
N6 C51 1.420(3) . ?
C51 C56 1.395(4) . ?
C51 C52 1.398(4) . ?
C52 C53 1.380(4) . ?
C52 H52 0.9300 . ?
C53 C54 1.384(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.383(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.395(3) . ?
C55 H55 0.9300 . ?
C56 S2 1.769(3) . ?
S2 C58 1.779(3) . ?
C58 C63 1.380(4) . ?
C58 C59 1.389(4) . ?
C59 C60 1.366(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.396(5) . ?
C60 H60 0.9300 . ?
C61 C62 1.378(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.385(4) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.4(3) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.7(3) . . ?
C1 C6 S1 119.6(2) . . ?
C5 C6 S1 120.6(2) . . ?
C6 S1 C8 101.56(12) . . ?
C13 C8 C9 119.3(2) . . ?
C13 C8 S1 118.61(18) . . ?
C9 C8 S1 122.1(2) . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
N2 N1 C13 114.1(2) . . ?
C8 C13 C12 119.6(2) . . ?
C8 C13 N1 115.7(2) . . ?
C12 C13 N1 124.6(2) . . ?
C21 C16 C17 118.9(2) . . ?
C21 C16 N2 116.0(2) . . ?
C17 C16 N2 124.9(2) . . ?
N1 N2 C16 113.3(2) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 122.3(2) . . ?
C17 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
O1 C19 C18 118.8(2) . . ?
O1 C19 C20 123.7(2) . . ?
C18 C19 C20 117.4(2) . . ?
C21 C20 C22 116.0(2) . . ?
C21 C20 C19 118.5(2) . . ?
C22 C20 C19 125.6(2) . . ?
C16 C21 C20 122.7(2) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N3 C22 C20 128.1(2) . . ?
N3 C22 H22 115.9 . . ?
C20 C22 H22 115.9 . . ?
C22 N3 C26 119.9(2) . . ?
C22 N3 Zn1 119.83(18) . . ?
C26 N3 Zn1 120.04(15) . . ?
C19 O1 Zn1 125.42(17) . . ?
O1 Zn1 O2 111.19(9) . . ?
O1 Zn1 N3 97.20(8) . . ?
O2 Zn1 N3 123.48(8) . . ?
O1 Zn1 N4 118.94(8) . . ?
O2 Zn1 N4 96.22(8) . . ?
N3 Zn1 N4 111.52(9) . . ?
C27 C26 C31 118.4(3) . . ?
C27 C26 N3 123.6(2) . . ?
C31 C26 N3 118.0(2) . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 121.8(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 117.4(3) . . ?
C30 C29 C1AA 121.7(3) . . ?
C28 C29 C1AA 120.8(3) . . ?
C29 C30 C31 122.0(3) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C26 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C34 O2 Zn1 124.20(17) . . ?
O2 C34 C35 118.0(2) . . ?
O2 C34 C39 124.7(2) . . ?
C35 C34 C39 117.3(2) . . ?
C36 C35 C34 122.7(3) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 N5 118.3(2) . . ?
C36 C37 N5 122.9(2) . . ?
C37 C38 C39 122.2(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C34 119.0(2) . . ?
C38 C39 C40 116.4(2) . . ?
C34 C39 C40 124.7(2) . . ?
N4 C40 C39 127.9(2) . . ?
N4 C40 H40 116.1 . . ?
C39 C40 H40 116.1 . . ?
C40 N4 C42 119.3(2) . . ?
C40 N4 Zn1 119.86(17) . . ?
C42 N4 Zn1 120.84(15) . . ?
C43 C42 C47 118.9(2) . . ?
C43 C42 N4 123.1(2) . . ?
C47 C42 N4 118.0(2) . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 118.0(2) . . ?
C46 C45 C0AA 121.6(2) . . ?
C44 C45 C0AA 120.4(3) . . ?
C45 C46 C47 121.4(2) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C42 120.1(3) . . ?
C46 C47 H47 120.0 . . ?
C42 C47 H47 120.0 . . ?
N6 N5 C37 111.8(2) . . ?
N5 N6 C51 117.6(2) . . ?
C56 C51 C52 120.8(2) . . ?
C56 C51 N6 113.2(2) . . ?
C52 C51 N6 126.0(2) . . ?
C53 C52 C51 119.1(2) . . ?
C53 C52 H52 120.5 . . ?
C51 C52 H52 120.5 . . ?
C52 C53 C54 120.4(2) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 120.8(2) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C54 C55 C56 119.7(2) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 119.2(2) . . ?
C51 C56 S2 115.78(19) . . ?
C55 C56 S2 125.0(2) . . ?
C56 S2 C58 103.97(12) . . ?
C63 C58 C59 119.8(3) . . ?
C63 C58 S2 119.0(2) . . ?
C59 C58 S2 120.5(2) . . ?
C60 C59 C58 120.5(3) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 119.6(3) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C58 C63 C62 119.9(3) . . ?
C58 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C29 C1AA H1AA 109.5 . . ?
C29 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
C29 C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C45 C0AA H0AA 109.5 . . ?
C45 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
C45 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

_refine_diff_density_max         0.996
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.101

