# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PAZn4G_0m_SRH_1
_database_code_depnum_ccdc_archive 'CCDC 1911646'
loop_
_audit_author_name
_audit_author_address
'Shyamal Chattopadhyay'
'Indian Institute of Engineering Science and Technology, Shibpur'
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   21.767(4)
_cell_length_b                   17.713(3)
_cell_length_c                   13.738(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.454(4)
_cell_angle_gamma                90
_cell_volume                     5151.45
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 0.24392(4) 0.53872(5) 0.86054(6)
H1 H 0.233(2) 0.695(3) 0.387(4)
S1 S 0.33540(8) 0.50104(10) 0.79595(13)
N1 N 0.2173(3) 0.6541(4) 0.3640(5)
C1 C 0.1010(4) 0.6655(7) -0.0543(6)
H1A H 0.1195 0.7059 -0.0844
H1B H 0.0564 0.6740 -0.0642
H1C H 0.1081 0.6185 -0.0847
Zn2 Zn 0.26140(4) 0.51752(4) 0.63352(6)
S2 S 0.27280(11) 0.62939(11) 0.55229(14)
N2 N 0.2141(3) 0.5302(3) 0.4061(4)
C2 C 0.1312(4) 0.6626(7) 0.0575(7)
S3 S 0.16663(9) 0.53108(11) 0.69994(13)
N3 N 0.2313(3) 0.4812(3) 0.4850(4)
C3 C 0.1511(5) 0.7248(7) 0.1107(8)
H3 H 0.1459 0.7715 0.0790
S4 S 0.26814(11) 0.65936(11) 0.92408(15)
N4 N 0.2732(3) 0.3991(3) 0.6393(4)
C4 C 0.1791(5) 0.7212(5) 0.2122(7)
H4 H 0.1918 0.7656 0.2473
N5 N 0.3003(3) 0.3578(3) 0.7216(4)
C5 C 0.1886(3) 0.6531(5) 0.2619(5)
N6 N 0.3558(3) 0.3691(3) 0.8849(4)
H6 H 0.3712 0.4006 0.9319
C6 C 0.1695(4) 0.5897(5) 0.2077(6)
H6A H 0.1754 0.5426 0.2382
N7 N 0.1170(3) 0.4018(3) 0.6260(4)
H7 H 0.1028 0.4332 0.5783
C7 C 0.1410(4) 0.5958(6) 0.1063(6)
H7A H 0.1280 0.5519 0.0703
N8 N 0.1654(3) 0.3927(3) 0.7928(4)
C8 C 0.2324(3) 0.5997(4) 0.4334(5)
N9 N 0.2016(3) 0.4323(3) 0.8716(4)
C9 C 0.2234(3) 0.4099(4) 0.4699(5)
N10 N 0.2669(3) 0.5116(4) 1.0130(4)
C10 C 0.2475(4) 0.3640(4) 0.5579(5)
H10 H 0.2445 0.3116 0.5557
N11 N 0.2965(3) 0.5618(4) 1.0842(4)
N12 N 0.3225(3) 0.6867(4) 1.1104(5)
H12 H 0.318(3) 0.732(3) 1.088(4)
C12 C 0.3284(3) 0.4012(4) 0.7971(5)
C13 C 0.3639(3) 0.2924(4) 0.9134(5)
C14 C 0.3521(4) 0.2331(4) 0.8502(6)
H14 H 0.3358 0.2411 0.7822
C15 C 0.3643(5) 0.1602(5) 0.8867(7)
H15 H 0.3566 0.1203 0.8416
C16 C 0.3869(4) 0.1446(5) 0.9845(7)
C17 C 0.3980(4) 0.2046(5) 1.0474(7)
H17 H 0.4135 0.1961 1.1155
C18 C 0.3871(4) 0.2775(5) 1.0142(6)
H18 H 0.3955 0.3172 1.0596
C19 C 0.4005(5) 0.0647(5) 1.0214(8)
H19A H 0.4431 0.0518 1.0202
H19B H 0.3718 0.0308 0.9789
H19C H 0.3951 0.0608 1.0886
C20 C 0.0546(5) 0.0976(5) 0.5032(8)
H20A H 0.0108 0.0946 0.4695
H20B H 0.0627 0.0649 0.5605
H20C H 0.0802 0.0822 0.4583
C21 C 0.0708(4) 0.1781(5) 0.5366(7)
C22 C 0.0507(5) 0.2390(6) 0.4777(7)
H22 H 0.0255 0.2310 0.4139
C23 C 0.0657(5) 0.3111(5) 0.5079(6)
H23 H 0.0511 0.3509 0.4646
C24 C 0.1026(4) 0.3260(4) 0.6022(6)
C25 C 0.1226(4) 0.2663(5) 0.6638(7)
H25 H 0.1469 0.2744 0.7282
C26 C 0.1068(5) 0.1936(5) 0.6304(7)
H26 H 0.1211 0.1536 0.6735
C27 C 0.1499(3) 0.4338(4) 0.7127(5)
C28 C 0.2188(4) 0.4002(5) 0.9566(6)
C29 C 0.2554(4) 0.4447(5) 1.0386(5)
C31 C 0.2965(3) 0.6302(5) 1.0472(5)
C32 C 0.3522(4) 0.6871(5) 1.2138(6)
C33 C 0.3546(4) 0.6262(5) 1.2757(6)
H33 H 0.3354 0.5809 1.2514
C34 C 0.3863(4) 0.6331(6) 1.3758(6)
H34 H 0.3877 0.5915 1.4176
C35 C 0.4152(4) 0.6977(7) 1.4151(7)
C36 C 0.4120(5) 0.7579(6) 1.3524(7)
H36 H 0.4311 0.8031 1.3774
C37 C 0.3811(4) 0.7534(5) 1.2529(7)
H37 H 0.3797 0.7954 1.2117
C38 C 0.4491(5) 0.7011(7) 1.5246(7)
H38A H 0.4884 0.7274 1.5314
H38B H 0.4571 0.6508 1.5504
H38C H 0.4232 0.7274 1.5615
C50 C 0.1948(5) 0.3727(6) 0.3735(7)
H50A H 0.2147 0.3908 0.3226
H50B H 0.1504 0.3840 0.3549
H50C H 0.2005 0.3190 0.3805
O1 O 0.4226(4) 0.4484(4) 0.0516(5)
N14 N 0.4746(3) 0.5311(5) 0.1636(7)
C42 C 0.4420(5) 0.5113(6) 0.0754(8)
H42 H 0.4328 0.5487 0.0267
C43 C 0.4877(6) 0.4748(7) 0.2416(8)
H43A H 0.4667 0.4882 0.2934
H43B H 0.5324 0.4722 0.2691
H43C H 0.4726 0.4266 0.2142
C44 C 0.4980(5) 0.6061(6) 0.1863(9)
H44A H 0.4889 0.6360 0.1264
H44B H 0.5428 0.6045 0.2131
H44C H 0.4779 0.6282 0.2347
O2 O 0.0697(3) 0.4819(4) 0.4514(5)
N13 N 0.0359(4) 0.5658(5) 0.3313(6)
C39 C 0.0635(5) 0.5465(7) 0.4222(7)
H39 H 0.0795 0.5847 0.4676
C40 C 0.0107(6) 0.5082(8) 0.2580(9)
H40A H 0.0234 0.5186 0.1970
H40B H -0.0345 0.5081 0.2453
H40C H 0.0267 0.4597 0.2833
C41 C 0.0300(5) 0.6419(7) 0.2973(9)
H41A H 0.0507 0.6477 0.2432
H41B H 0.0491 0.6750 0.3512
H41C H -0.0140 0.6544 0.2744
H9 H 0.2040 0.3896 0.4079
H28 H 0.2084 0.3502 0.9658
H29 H 0.2690 0.4263 1.1034
C51 C 0.2439(17) 0.2845(18) 0.540(2)
H51A H 0.2636 0.2724 0.4866
H51B H 0.2004 0.2692 0.5227
H51C H 0.2652 0.2584 0.5999
C52 C 0.2738(5) 0.4131(6) 1.1423(7)
H52A H 0.2616 0.3610 1.1412
H52B H 0.2529 0.4409 1.1852
H25C H 0.3187 0.4172 1.1669
C53 C 0.215(3) 0.321(3) 0.969(4)
H53A H 0.1970 0.2976 0.9059
H53B H 0.1894 0.3100 1.0155
H53C H 0.2569 0.3008 0.9949

#END
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1911647'
loop_
_audit_author_name
_audit_author_address
'Shyamal Chattopadhyay'
'Indian Institute of Engineering Science and Technology, Shibpur'
_audit_update_record             
;
2019-04-23 deposited with the CCDC.	2020-03-16 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   10.454(3)
_cell_length_b                   10.621(4)
_cell_length_c                   19.648(6)
_cell_angle_alpha                75.017(8)
_cell_angle_beta                 82.443(8)
_cell_angle_gamma                67.822(8)
_cell_volume                     1950.07
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Zn1 Zn 1.14821(11) 0.85440(12) 0.30495(6)
Zn2 Zn 0.97397(12) 0.64426(13) 0.43626(6)
S4 S 1.1011(2) 0.5707(3) 0.54041(12)
S3 S 1.0926(3) 0.6337(3) 0.32503(12)
S1 S 1.0591(3) 0.9254(3) 0.41048(14)
S2 S 1.3871(3) 0.7610(3) 0.28687(15)
C29 C 0.9200(12) 0.7079(11) 0.7150(5)
C30 C 0.9834(12) 0.6552(12) 0.7783(6)
H30 H 1.0751 0.5947 0.7806
C34 C 0.7872(13) 0.8028(13) 0.7109(7)
H34 H 0.7446 0.8420 0.6678
C31 C 0.9132(17) 0.6908(15) 0.8373(7)
H31 H 0.9568 0.6508 0.8801
C32 C 0.7796(17) 0.7843(14) 0.8364(6)
H32 H 0.7333 0.8091 0.8775
C33 C 0.7167(14) 0.8399(15) 0.7727(7)
H33 H 0.6261 0.9030 0.7706
N12 N 1.0007(8) 0.6596(8) 0.6559(4)
H12 H 1.0866 0.6124 0.6641
C28 C 0.9666(10) 0.6745(10) 0.5892(5)
C23 C 0.8718(16) 0.7574(14) 0.1519(6)
C22 C 0.7401(16) 0.8482(15) 0.1527(7)
H22 H 0.6968 0.8695 0.1949
C18 C 0.9260(17) 0.7237(17) 0.0905(8)
H18 H 1.0137 0.6556 0.0896
N7 N 0.9625(9) 0.6927(9) 0.2089(4)
H7 H 1.0435 0.6376 0.1989
C24 C 0.9402(11) 0.7051(10) 0.2761(5)
N8 N 0.8144(9) 0.7674(8) 0.2994(4)
N9 N 0.8101(9) 0.7736(8) 0.3707(4)
C25 C 0.7001(11) 0.8495(11) 0.3970(5)
C27 C 0.7113(10) 0.8461(10) 0.4721(5)
H27 H 0.6400 0.9018 0.4970
N10 N 0.8244(8) 0.7623(8) 0.5005(4)
N2 N 0.8601(8) 1.0883(8) 0.3123(5)
N1 N 0.8153(9) 1.1125(9) 0.4270(4)
H8 H 0.8506 1.0857 0.4678
C7 C 0.8997(10) 1.0517(10) 0.3779(6)
C6 C 0.6798(11) 1.2119(10) 0.4248(6)
C5 C 0.6229(11) 1.2550(11) 0.4867(6)
H5 H 0.6743 1.2186 0.5271
C1 C 0.6052(12) 1.2691(12) 0.3635(6)
H1 H 0.6413 1.2428 0.3213
C4 C 0.4914(13) 1.3510(12) 0.4883(7)
H4 H 0.4535 1.3767 0.5303
C3 C 0.4157(13) 1.4089(14) 0.4300(8)
H3 H 0.3269 1.4747 0.4315
C2 C 0.4723(14) 1.3689(14) 0.3690(8)
H2 H 0.4201 1.4098 0.3288
N11 N 0.8431(8) 0.7593(8) 0.5685(4)
N3 N 0.9611(8) 1.0161(8) 0.2691(5)
C8 C 0.9393(11) 1.0442(11) 0.2034(6)
C10 C 1.0506(11) 0.9709(11) 0.1586(6)
H10 H 1.0440 0.9826 0.1105
N4 N 1.1594(10) 0.8879(9) 0.1933(4)
N5 N 1.2751(10) 0.8104(9) 0.1593(4)
C11 C 1.3817(12) 0.7469(12) 0.2014(5)
N6 N 1.5007(9) 0.6653(10) 0.1753(5)
H6 H 1.5644 0.6219 0.2055
C21 C 0.6693(16) 0.9096(16) 0.0905(9)
H21 H 0.5796 0.9739 0.0917
C20 C 0.726(3) 0.880(2) 0.0293(9)
H20 H 0.6770 0.9211 -0.0120
C19 C 0.857(3) 0.786(2) 0.0292(9)
H19 H 0.9006 0.7640 -0.0129
C12 C 1.5408(14) 0.6375(15) 0.1084(7)
C17 C 1.4667(14) 0.7025(15) 0.0480(8)
H17 H 1.3794 0.7705 0.0503
C13 C 1.6700(17) 0.5342(17) 0.1019(9)
H13 H 1.7219 0.4853 0.1417
C16 C 1.5191(18) 0.6691(19) -0.0161(8)
H16 H 1.4677 0.7152 -0.0563
C14 C 1.7209(17) 0.5039(18) 0.0389(10)
H14 H 1.8089 0.4374 0.0360
C26 C 0.5710(13) 0.9438(14) 0.3598(6)
H26A H 0.5829 1.0285 0.3334
H26B H 0.4957 0.9653 0.3938
H26C H 0.5510 0.8984 0.3284
C15 C 1.647(2) 0.568(2) -0.0203(9)
H15 H 1.6822 0.5435 -0.0630
C9 C 0.8108(19) 1.1448(18) 0.1682(9)
H9A H 0.7415 1.1030 0.1770
H9B H 0.8297 1.1688 0.1183
H9C H 0.7781 1.2275 0.1864
Zn1 Zn 0.85179(11) 0.14560(12) 0.69505(6)
Zn2 Zn 1.02603(12) 0.35574(13) 0.56374(6)
S4 S 0.8989(2) 0.4293(3) 0.45959(12)
S3 S 0.9074(3) 0.3663(3) 0.67497(12)
S1 S 0.9409(3) 0.0746(3) 0.58952(14)
S2 S 0.6129(3) 0.2390(3) 0.71313(15)
C29 C 1.0800(12) 0.2921(11) 0.2850(5)
C30 C 1.0166(12) 0.3448(12) 0.2217(6)
H30 H 0.9249 0.4053 0.2194
C34 C 1.2128(13) 0.1972(13) 0.2891(7)
H34 H 1.2554 0.1580 0.3322
C31 C 1.0868(17) 0.3092(15) 0.1627(7)
H31 H 1.0432 0.3492 0.1199
C32 C 1.2204(17) 0.2157(14) 0.1636(6)
H32 H 1.2667 0.1909 0.1225
C33 C 1.2833(14) 0.1601(15) 0.2273(7)
H33 H 1.3739 0.0970 0.2294
N12 N 0.9993(8) 0.3404(8) 0.3441(4)
H12 H 0.9134 0.3876 0.3359
C28 C 1.0334(10) 0.3255(10) 0.4108(5)
C23 C 1.1282(16) 0.2426(14) 0.8481(6)
C22 C 1.2599(16) 0.1518(15) 0.8473(7)
H22 H 1.3032 0.1305 0.8051
C18 C 1.0740(17) 0.2763(17) 0.9095(8)
H18 H 0.9863 0.3444 0.9104
N7 N 1.0375(9) 0.3073(9) 0.7911(4)
H7 H 0.9565 0.3624 0.8011
C24 C 1.0598(11) 0.2949(10) 0.7239(5)
N8 N 1.1856(9) 0.2326(8) 0.7006(4)
N9 N 1.1899(9) 0.2264(8) 0.6293(4)
C25 C 1.2999(11) 0.1505(11) 0.6030(5)
C27 C 1.2887(10) 0.1539(10) 0.5279(5)
H27 H 1.3600 0.0982 0.5030
N10 N 1.1756(8) 0.2377(8) 0.4995(4)
N2 N 1.1399(8) -0.0883(8) 0.6877(5)
N1 N 1.1847(9) -0.1125(9) 0.5730(4)
H8 H 1.1494 -0.0857 0.5322
C7 C 1.1003(10) -0.0517(10) 0.6221(6)
C6 C 1.3202(11) -0.2119(10) 0.5752(6)
C5 C 1.3771(11) -0.2550(11) 0.5133(6)
H5 H 1.3257 -0.2186 0.4729
C1 C 1.3948(12) -0.2691(12) 0.6365(6)
H1 H 1.3587 -0.2428 0.6787
C4 C 1.5086(13) -0.3510(12) 0.5117(7)
H4 H 1.5465 -0.3767 0.4697
C3 C 1.5843(13) -0.4089(14) 0.5700(8)
H3 H 1.6731 -0.4747 0.5685
C2 C 1.5277(14) -0.3689(14) 0.6310(8)
H2 H 1.5799 -0.4098 0.6712
N11 N 1.1569(8) 0.2407(8) 0.4315(4)
N3 N 1.0389(8) -0.0161(8) 0.7309(5)
C8 C 1.0607(11) -0.0442(11) 0.7966(6)
C10 C 0.9494(11) 0.0291(11) 0.8414(6)
H10 H 0.9560 0.0174 0.8895
N4 N 0.8406(10) 0.1121(9) 0.8067(4)
N5 N 0.7249(10) 0.1896(9) 0.8407(4)
C11 C 0.6183(12) 0.2531(12) 0.7986(5)
N6 N 0.4993(9) 0.3347(10) 0.8247(5)
H6 H 0.4356 0.3781 0.7945
C21 C 1.3307(16) 0.0904(16) 0.9095(9)
H21 H 1.4204 0.0261 0.9083
C20 C 1.274(3) 0.120(2) 0.9707(9)
H20 H 1.3230 0.0789 1.0120
C19 C 1.143(3) 0.214(2) 0.9708(9)
H19 H 1.0994 0.2360 1.0129
C12 C 0.4592(14) 0.3625(15) 0.8916(7)
C17 C 0.5333(14) 0.2975(15) 0.9520(8)
H17 H 0.6206 0.2295 0.9497
C13 C 0.3300(17) 0.4658(17) 0.8981(9)
H13 H 0.2781 0.5147 0.8583
C16 C 0.4809(18) 0.3309(19) 1.0161(8)
H16 H 0.5323 0.2848 1.0563
C14 C 0.2791(17) 0.4961(18) 0.9611(10)
H14 H 0.1911 0.5626 0.9640
C26 C 1.4290(13) 0.0562(14) 0.6402(6)
H26A H 1.4171 -0.0285 0.6666
H26B H 1.5043 0.0347 0.6062
H26C H 1.4490 0.1016 0.6716
C15 C 0.353(2) 0.432(2) 1.0203(9)
H15 H 0.3178 0.4565 1.0630
C9 C 1.1892(19) -0.1448(18) 0.8318(9)
H9A H 1.2585 -0.1030 0.8230
H9B H 1.1703 -0.1688 0.8817
H9C H 1.2219 -0.2275 0.8136
O1 O 0.7136(7) 0.5367(8) 0.2951(4)

#END
