# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_s1_sq
_database_code_depnum_ccdc_archive 'CCDC 2345650'
loop_
_audit_author_name
_audit_author_address
'Dr. Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-09-06 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                   18.1859(16)
_cell_length_b                   18.3235(16)
_cell_length_c                   20.8638(18)
_cell_angle_alpha                84.278(3)
_cell_angle_beta                 65.979(3)
_cell_angle_gamma                60.494(3)
_cell_volume                     5482.11
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_thermal_displace_type
Cu1 Cu 0.85053(3) 0.00840(3) 0.27215(2) 0.0414 Uani
Cu2 Cu 0.73178(3) 0.19184(3) 0.25518(3) 0.0413 Uani
Cu3 Cu 0.67602(4) 0.05372(3) 0.24486(3) 0.0527 Uani
Cl1 Cl 0.74449(6) -0.03605(6) 0.31069(5) 0.0432 Uani
Cl2 Cl 0.59616(6) 0.19375(6) 0.28466(5) 0.0419 Uani
Cl3 Cl 0.81766(7) 0.13151(6) 0.31907(5) 0.0441 Uani
N1 N 0.62426(19) 0.01974(17) 0.19077(16) 0.0335 Uani
N2 N 0.4710(2) 0.0930(2) 0.27047(18) 0.0427 Uani
N3 N 0.5024(2) 0.0749(2) 0.15284(19) 0.0449 Uani
N4 N 0.74736(19) 0.28334(16) 0.19841(15) 0.0305 Uani
N5 N 0.7496(2) 0.3508(2) 0.28495(17) 0.0403 Uani
N6 N 0.8233(2) 0.36492(19) 0.16920(18) 0.0392 Uani
N7 N 0.98268(18) -0.08740(17) 0.22891(14) 0.0289 Uani
N8 N 1.0766(2) -0.23689(18) 0.21027(16) 0.0368 Uani
N9 N 0.9649(2) -0.1678(2) 0.32110(16) 0.0399 Uani
C1 C 0.8097(2) -0.00302(19) 0.11265(16) 0.0263 Uani
C2 C 0.7617(2) 0.08405(19) 0.10932(16) 0.0262 Uani
H2 H 0.703444 0.108149 0.106602 0.0310 Uiso
C3 C 0.7973(2) 0.13631(19) 0.10989(15) 0.0254 Uani
C4 C 0.8812(2) 0.10051(19) 0.11667(16) 0.0257 Uani
H4 H 0.905609 0.135496 0.118055 0.0310 Uiso
C5 C 0.9304(2) 0.01379(18) 0.12150(15) 0.0247 Uani
C6 C 0.8933(2) -0.03636(19) 0.12001(15) 0.0258 Uani
H6 H 0.925520 -0.094827 0.124089 0.0310 Uiso
C7 C 0.7806(2) -0.06140(19) 0.09951(16) 0.0276 Uani
C8 C 0.6893(2) -0.0470(2) 0.13513(19) 0.0327 Uani
C9 C 0.6680(3) -0.1052(2) 0.1191(2) 0.0428 Uani
H9 H 0.606817 -0.096422 0.143595 0.0510 Uiso
C10 C 0.7340(3) -0.1748(2) 0.0688(2) 0.0454 Uani
H10 H 0.717825 -0.212758 0.058331 0.0550 Uiso
C11 C 0.8243(3) -0.1893(2) 0.0333(2) 0.0397 Uani
H11 H 0.870096 -0.237008 -0.001539 0.0470 Uiso
C12 C 0.8466(2) -0.1330(2) 0.04941(18) 0.0313 Uani
H12 H 0.908546 -0.143477 0.025687 0.0380 Uiso
C13 C 0.5355(2) 0.0606(2) 0.2038(2) 0.0374 Uani
C14 C 0.4895(3) 0.0571(3) 0.3309(2) 0.0545 Uani
H14A H 0.540366 -0.001597 0.316271 0.0810 Uiso
H14B H 0.433692 0.058523 0.367506 0.0810 Uiso
H14C H 0.507017 0.089973 0.349889 0.0810 Uiso
C15 C 0.3889(3) 0.1771(3) 0.2867(3) 0.0513 Uani
H15A H 0.392531 0.204043 0.243368 0.0770 Uiso
H15B H 0.386105 0.211729 0.321437 0.0770 Uiso
H15C H 0.332960 0.171829 0.306234 0.0770 Uiso
C16 C 0.5544(3) 0.0810(3) 0.0807(2) 0.0532 Uani
H16A H 0.583922 0.027481 0.051280 0.0800 Uiso
H16B H 0.602097 0.092889 0.078909 0.0800 Uiso
H16C H 0.512321 0.126771 0.063047 0.0800 Uiso
C17 C 0.4183(3) 0.0739(3) 0.1654(3) 0.0623 Uani
H17A H 0.371821 0.129978 0.161483 0.0930 Uiso
H17B H 0.394058 0.059091 0.212936 0.0930 Uiso
H17C H 0.432282 0.032030 0.130232 0.0930 Uiso
C18 C 0.7501(2) 0.22602(18) 0.09614(16) 0.0261 Uani
C19 C 0.7295(2) 0.29538(19) 0.13757(17) 0.0283 Uani
C20 C 0.6838(2) 0.3769(2) 0.1197(2) 0.0357 Uani
H20 H 0.667258 0.424457 0.148137 0.0430 Uiso
C21 C 0.6622(2) 0.3895(2) 0.0615(2) 0.0385 Uani
H21 H 0.632340 0.445141 0.050134 0.0460 Uiso
C22 C 0.6839(2) 0.3219(2) 0.02032(19) 0.0379 Uani
H22A H 0.669595 0.330429 -0.019771 0.0460 Uiso
C23 C 0.7270(2) 0.2406(2) 0.03785(17) 0.0321 Uani
H23 H 0.741051 0.193982 0.009699 0.0380 Uiso
C24 C 0.7722(2) 0.3322(2) 0.21630(19) 0.0337 Uani
C25 C 0.8144(3) 0.3547(3) 0.3086(2) 0.0492 Uani
H25A H 0.872683 0.340964 0.267625 0.0740 Uiso
H25B H 0.826784 0.314020 0.342288 0.0740 Uiso
H25C H 0.786431 0.411862 0.331525 0.0740 Uiso
C26 C 0.6674(3) 0.3546(3) 0.3411(2) 0.0485 Uani
H26A H 0.631010 0.408510 0.371737 0.0730 Uiso
H26B H 0.685776 0.307866 0.368924 0.0730 Uiso
H26C H 0.629875 0.350055 0.320449 0.0730 Uiso
C27 C 0.8015(3) 0.4513(3) 0.1837(3) 0.0570 Uani
H27A H 0.783991 0.484555 0.147421 0.0850 Uiso
H27B H 0.855973 0.450460 0.183257 0.0850 Uiso
H27C H 0.749759 0.476728 0.230313 0.0850 Uiso
C28 C 0.8865(3) 0.3256(3) 0.0971(2) 0.0464 Uani
H28A H 0.902829 0.266119 0.093374 0.0700 Uiso
H28B H 0.942847 0.329030 0.083867 0.0700 Uiso
H28C H 0.856588 0.354920 0.065297 0.0700 Uiso
C29 C 1.0241(2) -0.02315(18) 0.12138(16) 0.0251 Uani
C30 C 1.0493(2) -0.07409(19) 0.17249(16) 0.0267 Uani
C31 C 1.1379(2) -0.1046(2) 0.16900(18) 0.0310 Uani
H31 H 1.155163 -0.138765 0.203289 0.0370 Uiso
C32 C 1.2020(2) -0.0862(2) 0.11643(19) 0.0331 Uani
H32 H 1.261834 -0.107353 0.115333 0.0400 Uiso
C33 C 1.1779(2) -0.0371(2) 0.06597(18) 0.0326 Uani
H33 H 1.220969 -0.024207 0.029946 0.0390 Uiso
C34 C 1.0896(2) -0.0067(2) 0.06846(16) 0.0282 Uani
H34 H 1.073660 0.026214 0.033165 0.0340 Uiso
C35 C 1.0084(2) -0.1620(2) 0.25225(18) 0.0325 Uani
C36 C 1.1008(3) -0.2496(2) 0.1357(2) 0.0427 Uani
H36A H 1.048984 -0.207001 0.124910 0.0510 Uiso
H36B H 1.113913 -0.306162 0.123095 0.0510 Uiso
H36C H 1.155922 -0.244197 0.108400 0.0510 Uiso
C37 C 1.1418(3) -0.3023(3) 0.2355(3) 0.0534 Uani
H37A H 1.137158 -0.353500 0.236383 0.0800 Uiso
H37B H 1.127366 -0.282704 0.283407 0.0800 Uiso
H37C H 1.205019 -0.315004 0.203910 0.0800 Uiso
C38 C 0.9213(3) -0.0989(3) 0.3764(2) 0.0497 Uani
H38A H 0.948237 -0.061951 0.359373 0.0750 Uiso
H38B H 0.931850 -0.121954 0.418228 0.0750 Uiso
H38C H 0.854484 -0.066270 0.388818 0.0750 Uiso
C39 C 0.9387(3) -0.2333(3) 0.3418(2) 0.0524 Uani
H39A H 0.870985 -0.207106 0.361795 0.0780 Uiso
H39B H 0.961300 -0.263023 0.377303 0.0780 Uiso
H39C H 0.966312 -0.273675 0.300183 0.0780 Uiso
Cu4 Cu 1.12998(4) 0.30240(3) 0.23657(3) 0.0475 Uani
Cu5 Cu 1.18622(3) 0.43822(3) 0.23035(2) 0.0402 Uani
Cu6 Cu 0.98378(3) 0.50150(3) 0.24364(3) 0.0455 Uani
Cl4 Cl 1.01919(7) 0.37867(6) 0.19435(6) 0.0447 Uani
Cl5 Cl 1.26357(6) 0.30447(6) 0.17596(5) 0.0434 Uani
Cl6 Cl 1.08471(7) 0.55175(6) 0.19875(5) 0.0446 Uani
N10 N 1.1229(2) 0.20575(17) 0.28895(15) 0.0325 Uani
N11 N 1.0407(2) 0.1304(2) 0.32448(19) 0.0439 Uani
N12 N 1.1013(2) 0.1501(2) 0.20786(18) 0.0437 Uani
N13 N 1.25197(18) 0.46210(17) 0.27698(14) 0.0293 Uani
N14 N 1.3962(2) 0.3970(2) 0.18258(17) 0.0439 Uani
N15 N 1.3916(2) 0.40316(19) 0.29329(18) 0.0394 Uani
N16 N 0.85183(19) 0.59004(17) 0.30304(15) 0.0307 Uani
N17 N 0.7457(2) 0.73657(18) 0.34192(17) 0.0375 Uani
N18 N 0.8399(2) 0.68824(18) 0.22322(16) 0.0379 Uani
C40 C 1.0870(2) 0.34287(19) 0.37853(15) 0.0264 Uani
C41 C 1.1243(2) 0.39455(19) 0.37573(16) 0.0262 Uani
H41 H 1.185962 0.369701 0.371837 0.0310 Uiso
C42 C 1.0726(2) 0.48201(19) 0.37854(15) 0.0249 Uani
C43 C 0.9822(2) 0.5175(2) 0.38324(16) 0.0268 Uani
H43 H 0.946596 0.576982 0.384934 0.0320 Uiso
C44 C 0.9430(2) 0.4672(2) 0.38549(15) 0.0256 Uani
C45 C 0.9974(2) 0.3798(2) 0.38138(16) 0.0266 Uani
H45 H 0.973127 0.344551 0.380504 0.0320 Uiso
C46 C 1.1390(2) 0.25130(19) 0.38645(16) 0.0271 Uani
C47 C 1.1521(2) 0.1863(2) 0.34478(18) 0.0307 Uani
C48 C 1.2014(3) 0.1025(2) 0.3563(2) 0.0399 Uani
H48 H 1.211892 0.057916 0.327967 0.0480 Uiso
C49 C 1.2350(3) 0.0833(2) 0.4080(2) 0.0426 Uani
H49 H 1.267539 0.026053 0.415131 0.0510 Uiso
C50 C 1.2218(2) 0.1467(2) 0.44917(19) 0.0379 Uani
H50 H 1.244728 0.133673 0.484802 0.0450 Uiso
C51 C 1.1745(2) 0.2297(2) 0.43770(17) 0.0307 Uani
H51 H 1.165903 0.273346 0.465718 0.0370 Uiso
C52 C 1.0894(2) 0.1633(2) 0.2748(2) 0.0360 Uani
C53 C 1.0536(3) 0.0477(3) 0.3091(3) 0.0621 Uani
H53A H 1.099842 0.023482 0.260513 0.0920 Uiso
H53B H 0.994525 0.054231 0.314463 0.0920 Uiso
H53C H 1.075112 0.010094 0.342083 0.0920 Uiso
C54 C 0.9854(3) 0.1671(3) 0.3976(2) 0.0507 Uani
H54A H 0.969398 0.226442 0.401541 0.0760 Uiso
H54B H 1.020773 0.136053 0.425642 0.0760 Uiso
H54C H 0.928444 0.163735 0.415195 0.0760 Uiso
C55 C 1.0255(3) 0.1590(3) 0.1934(3) 0.0580 Uani
H55A H 1.044917 0.105968 0.168089 0.0880 Uiso
H55B H 1.009176 0.204787 0.164342 0.0880 Uiso
H55C H 0.971399 0.172163 0.238164 0.0880 Uiso
C56 C 1.1781(3) 0.1502(3) 0.1477(2) 0.0539 Uani
H56A H 1.199774 0.108572 0.108915 0.0800 Uiso
H56B H 1.228922 0.135580 0.161348 0.0800 Uiso
H56C H 1.157676 0.206512 0.132245 0.0800 Uiso
C57 C 1.1085(2) 0.53823(19) 0.38347(16) 0.0264 Uani
C58 C 1.1978(2) 0.52446(19) 0.33593(16) 0.0266 Uani
C59 C 1.2256(2) 0.5802(2) 0.34536(18) 0.0317 Uani
H59 H 1.285302 0.571610 0.314204 0.0380 Uiso
C60 C 1.1682(2) 0.6475(2) 0.39903(19) 0.0339 Uani
H60 H 1.188538 0.684566 0.404054 0.0410 Uiso
C61 C 1.0811(2) 0.6610(2) 0.44536(18) 0.0326 Uani
H61 H 1.041300 0.707213 0.482109 0.0390 Uiso
C62 C 1.0531(2) 0.6057(2) 0.43709(17) 0.0298 Uani
H62 H 0.993839 0.614444 0.469344 0.0360 Uiso
C63 C 1.3440(2) 0.4225(2) 0.25212(19) 0.0334 Uani
C64 C 1.3616(3) 0.4411(3) 0.1298(2) 0.0535 Uani
H64A H 1.411176 0.445883 0.090150 0.0800 Uiso
H64B H 1.308939 0.497734 0.151430 0.0800 Uiso
H64C H 1.341667 0.409206 0.112577 0.0800 Uiso
C65 C 1.4815(3) 0.3150(3) 0.1563(3) 0.0569 Uani
H65A H 1.473634 0.278781 0.131175 0.0850 Uiso
H65B H 1.494968 0.288211 0.196181 0.0850 Uiso
H65C H 1.533046 0.323212 0.123868 0.0850 Uiso
C66 C 1.3544(3) 0.3902(3) 0.3663(2) 0.0464 Uani
H66A H 1.304966 0.377504 0.374784 0.0690 Uiso
H66B H 1.329006 0.441534 0.396997 0.0690 Uiso
H66C H 1.403795 0.342833 0.376594 0.0690 Uiso
C67 C 1.4743(3) 0.4114(3) 0.2698(3) 0.0556 Uani
H67A H 1.527126 0.356843 0.268242 0.0830 Uiso
H67B H 1.463506 0.453680 0.302820 0.0830 Uiso
H67C H 1.487616 0.429377 0.222438 0.0830 Uiso
C68 C 0.8432(2) 0.50287(19) 0.39906(16) 0.0269 Uani
C69 C 0.7999(2) 0.56330(19) 0.36008(17) 0.0285 Uani
C70 C 0.7065(2) 0.5904(2) 0.3763(2) 0.0354 Uani
H70 H 0.677243 0.629903 0.349415 0.0430 Uiso
C71 C 0.6565(2) 0.5615(2) 0.4295(2) 0.0381 Uani
H71 H 0.593236 0.581837 0.439710 0.0460 Uiso
C72 C 0.6980(2) 0.5028(2) 0.46849(19) 0.0368 Uani
H72 H 0.663736 0.482390 0.505377 0.0440 Uiso
C73 C 0.7910(2) 0.4739(2) 0.45287(18) 0.0326 Uani
H73 H 0.819489 0.433508 0.479553 0.0390 Uiso
C74 C 0.8124(2) 0.6693(2) 0.29055(19) 0.0320 Uani
C75 C 0.6674(3) 0.8069(2) 0.3316(3) 0.0541 Uani
H75A H 0.675304 0.799621 0.282867 0.0810 Uiso
H75B H 0.664537 0.860042 0.340324 0.0810 Uiso
H75C H 0.609773 0.808494 0.364534 0.0810 Uiso
C76 C 0.7365(3) 0.7348(2) 0.4143(2) 0.0447 Uani
H76A H 0.795445 0.691635 0.415570 0.0670 Uiso
H76B H 0.687733 0.721236 0.443050 0.0670 Uiso
H76C H 0.719937 0.790199 0.433176 0.0670 Uiso
C77 C 0.8482(3) 0.7632(2) 0.2054(2) 0.0458 Uani
H77A H 0.912062 0.746505 0.172008 0.0690 Uiso
H77B H 0.832580 0.795036 0.248396 0.0690 Uiso
H77C H 0.805634 0.798730 0.183595 0.0690 Uiso
C78 C 0.8789(3) 0.6266(3) 0.1632(2) 0.0491 Uani
H78A H 0.850720 0.654016 0.129945 0.0730 Uiso
H78B H 0.865971 0.580485 0.179789 0.0730 Uiso
H78C H 0.946091 0.603877 0.139314 0.0730 Uiso
Cl7 Cl 1.3963(7) -0.0637(6) 0.4875(3) 0.1111 Uani
C79 C 1.3899(10) -0.1331(8) 0.5490(7) 0.0488 Uani
H79A H 1.329979 -0.131580 0.564014 0.0580 Uiso
H79B H 1.391033 -0.114120 0.591235 0.0580 Uiso
Cl8 Cl 1.4811(6) -0.2384(5) 0.5169(4) 0.0692 Uani
Cl9B Cl 0.9025(4) 0.5491(4) -0.0080(3) 0.0957 Uani
C80 C 0.8205(12) 0.5882(17) -0.0427(9) 0.0646 Uani
H80A H 0.838627 0.544895 -0.079264 0.0770 Uiso
H80B H 0.819156 0.638466 -0.065828 0.0770 Uiso
Cl9A Cl 0.7095(4) 0.6163(5) 0.0217(2) 0.1288 Uani
Cl7A Cl 1.426(2) -0.0613(10) 0.4989(12) 0.1295 Uani
C7A C 1.402(2) -0.1288(14) 0.5588(13) 0.0428 Uani
H7AA H 1.334761 -0.107780 0.581708 0.0520 Uiso
H7AB H 1.424156 -0.131910 0.595903 0.0520 Uiso
Cl8A Cl 1.462(2) -0.2298(15) 0.5098(13) 0.1005 Uani
Cl10 Cl 0.8687(8) 0.5840(5) 0.0066(4) 0.0853 Uani
C8A C 0.819(2) 0.575(3) -0.0460(15) 0.0630 Uani
H8AA H 0.868594 0.542468 -0.092408 0.0760 Uiso
H8AB H 0.777979 0.631956 -0.054309 0.0760 Uiso
Cl9 Cl 0.7550(4) 0.5241(5) -0.0053(3) 0.0945 Uani

#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_sad
_database_code_depnum_ccdc_archive 'CCDC 2361012'
loop_
_audit_author_name
_audit_author_address
'Dr. Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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                   10.639(4)
_cell_length_b                   6.217(2)
_cell_length_c                   22.819(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.285(5)
_cell_angle_gamma                90
_cell_volume                     1506.83
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_thermal_displace_type
Cl1 Cl 0.45291(11) 0.8625(2) 0.07495(6) 0.0837 Uani
Cl2 Cl 0.53594(13) 0.42371(18) 0.08169(5) 0.0796 Uani
Cl3 Cl 0.70072(11) 0.7547(2) 0.04383(5) 0.0817 Uani
S1 S 0.65166(9) 1.05603(15) 0.22080(4) 0.0458 Uani
O1 O 0.7349(2) 1.2328(4) 0.21936(11) 0.0574 Uani
O2 O 0.5185(2) 1.0870(4) 0.21733(12) 0.0595 Uani
O3 O 0.6861(2) 0.9234(4) 0.16420(10) 0.0501 Uani
N1 N 0.6823(3) 0.9107(4) 0.27664(12) 0.0407 Uani
H1 H 0.618673 0.857102 0.293109 0.0490 Uiso
C1 C 0.8096(3) 0.8557(5) 0.30420(15) 0.0379 Uani
C2 C 0.8621(3) 1.0474(5) 0.33938(16) 0.0471 Uani
H2A H 0.881732 1.162097 0.312578 0.0560 Uiso
H2B H 0.798307 1.100190 0.364490 0.0560 Uiso
C3 C 0.9801(4) 0.9896(6) 0.37704(16) 0.0526 Uani
H3A H 1.046692 0.952084 0.351567 0.0630 Uiso
H3B H 1.007556 1.114717 0.399736 0.0630 Uiso
C4 C 0.9601(4) 0.8042(7) 0.41851(17) 0.0562 Uani
H4 H 0.899601 0.850502 0.446790 0.0670 Uiso
C5 C 0.9034(4) 0.6113(6) 0.38446(17) 0.0570 Uani
H5A H 0.965819 0.552811 0.359467 0.0680 Uiso
H5B H 0.882121 0.500047 0.412005 0.0680 Uiso
C6 C 0.7862(4) 0.6725(6) 0.34688(16) 0.0512 Uani
H6A H 0.720602 0.715307 0.372321 0.0620 Uiso
H6B H 0.756322 0.547470 0.324782 0.0620 Uiso
C7 C 0.8966(4) 0.7820(7) 0.25745(16) 0.0566 Uani
H7A H 0.978949 0.754233 0.275288 0.0850 Uiso
H7B H 0.902001 0.892385 0.228285 0.0850 Uiso
H7C H 0.863797 0.652846 0.239287 0.0850 Uiso
C8 C 1.0825(4) 0.7422(8) 0.4528(2) 0.0798 Uani
H8A H 1.115568 0.865075 0.473953 0.1200 Uiso
H8B H 1.142733 0.693625 0.425915 0.1200 Uiso
H8C H 1.066117 0.628981 0.479884 0.1200 Uiso
C9 C 0.6295(4) 0.7158(6) 0.15475(16) 0.0564 Uani
H9A H 0.560371 0.698220 0.180277 0.0680 Uiso
H9B H 0.691122 0.604304 0.164181 0.0680 Uiso
C10 C 0.5818(4) 0.6947(6) 0.09204(16) 0.0480 Uani
####################################################################### 
# 
# 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_s1
_database_code_depnum_ccdc_archive 'CCDC 2345651'
loop_
_audit_author_name
_audit_author_address
'Dr. Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2024-04-03 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
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                   10.0570(15)
_cell_length_b                   24.826(4)
_cell_length_c                   17.435(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.177(5)
_cell_angle_gamma                90
_cell_volume                     4201.26
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.8313(2) 0.61838(9) 0.59928(13)
N2 N 0.7707(2) 0.65396(10) 0.47288(13)
N3 N 0.9448(2) 0.69609(10) 0.56732(13)
N4 N 0.4314(2) 0.83179(9) 0.45743(13)
N5 N 0.4854(2) 0.82116(11) 0.33309(14)
N6 N 0.4606(3) 0.90582(11) 0.38386(16)
N7 N 0.9889(2) 0.86029(8) 0.70264(12)
N8 N 1.1903(2) 0.85878(10) 0.66245(14)
N9 N 1.0152(2) 0.91492(11) 0.59490(15)
C1 C 0.7559(2) 0.71660(9) 0.68258(13)
C2 C 0.7943(2) 0.76884(9) 0.70864(13)
H2 H 0.876203 0.774451 0.749726
C3 C 0.7140(2) 0.81289(10) 0.67518(13)
C4 C 0.5959(2) 0.80438(10) 0.61333(13)
H4 H 0.541792 0.834440 0.589963
C5 C 0.5553(2) 0.75263(10) 0.58495(13)
C6 C 0.6365(2) 0.70908(10) 0.62081(13)
H6 H 0.609961 0.673584 0.602802
C7 C 0.8379(2) 0.66985(10) 0.72313(14)
C8 C 0.8732(3) 0.62532(10) 0.68231(15)
C9 C 0.9487(3) 0.58309(12) 0.72666(18)
H9 H 0.969225 0.552173 0.699756
C10 C 0.9938(3) 0.58535(12) 0.80852(19)
H10 H 1.046749 0.556591 0.837063
C11 C 0.9622(3) 0.62919(12) 0.84895(17)
H11 H 0.993740 0.630980 0.905234
C12 C 0.8840(3) 0.67060(11) 0.80655(15)
H12 H 0.860770 0.700410 0.834662
C13 C 0.8497(2) 0.65519(11) 0.55057(15)
C14 C 0.8343(3) 0.66255(14) 0.40773(17)
H14A H 0.775341 0.686049 0.367799
H14B H 0.845643 0.627846 0.383408
H14C H 0.924616 0.679514 0.428191
C15 C 0.6511(3) 0.61851(13) 0.45258(17)
H15A H 0.585676 0.631664 0.404207
H15B H 0.606667 0.618068 0.496339
H15C H 0.680575 0.581963 0.443552
C16 C 0.9150(3) 0.75033(12) 0.53504(18)
H16A H 0.930053 0.776332 0.578776
H16B H 0.818950 0.752234 0.503498
H16C H 0.976144 0.758849 0.501195
C17 C 1.0723(3) 0.69096(15) 0.62960(18)
H17A H 1.147403 0.708114 0.612402
H17B H 1.093465 0.652739 0.640397
H17C H 1.062005 0.708582 0.678021
C18 C 0.4266(2) 0.74291(10) 0.52011(14)
C19 C 0.3732(3) 0.78077(11) 0.45848(14)
C20 C 0.2510(3) 0.76770(13) 0.40073(15)
H20 H 0.213393 0.793071 0.360040
C21 C 0.1845(3) 0.71957(14) 0.40127(16)
H21 H 0.102865 0.711832 0.360939
C22 C 0.2362(3) 0.68213(13) 0.46070(17)
H22 H 0.191097 0.648582 0.461402
C23 C 0.3556(3) 0.69468(11) 0.51927(16)
H23 H 0.389997 0.669254 0.560408
C24 C 0.4570(3) 0.85063(12) 0.39369(16)
C25 C 0.5424(3) 0.76739(13) 0.3470(2)
H25A H 0.601328 0.760518 0.311268
H25B H 0.467388 0.740994 0.336784
H25C H 0.597209 0.764270 0.402253
C26 C 0.4309(4) 0.83675(18) 0.25034(19)
H26A H 0.507339 0.844570 0.226894
H26B H 0.373339 0.868937 0.247356
H26C H 0.375304 0.807249 0.221033
C27 C 0.5735(4) 0.92991(17) 0.3578(3)
H27A H 0.536813 0.957058 0.316894
H27B H 0.621298 0.901865 0.335712
H27C H 0.638287 0.946996 0.403133
C28 C 0.4040(5) 0.93889(15) 0.4363(2)
H28A H 0.381486 0.974664 0.412756
H28B H 0.471914 0.942380 0.487876
H28C H 0.320239 0.921932 0.443815
C29 C 0.7473(2) 0.86860(10) 0.70551(13)
C30 C 0.8801(2) 0.89099(10) 0.71665(14)
C31 C 0.9026(3) 0.94371(11) 0.74560(17)
H31 H 0.991616 0.959194 0.753709
C32 C 0.7979(3) 0.97377(11) 0.76266(19)
H32 H 0.815420 1.009535 0.782036
C33 C 0.6675(3) 0.95173(11) 0.75149(17)
H33 H 0.595447 0.972077 0.763468
C34 C 0.6438(3) 0.89994(10) 0.72281(15)
H34 H 0.554071 0.885101 0.714548
C35 C 1.0589(3) 0.87804(10) 0.65571(15)
C36 C 1.2565(3) 0.82876(13) 0.73286(19)
H36A H 1.356393 0.828736 0.739608
H36B H 1.222412 0.791606 0.727524
H36C H 1.235879 0.845520 0.779312
C37 C 1.2347(3) 0.84524(14) 0.59187(19)
H37A H 1.321537 0.863735 0.593677
H37B H 1.164200 0.856643 0.544402
H37C H 1.248252 0.806224 0.589980
C38 C 1.1068(4) 0.95662(14) 0.5803(2)
H38A H 1.112796 0.954245 0.525252
H38B H 1.198592 0.951735 0.616511
H38C H 1.070684 0.992046 0.589451
C39 C 0.8705(3) 0.92062(16) 0.55373(18)
H39A H 0.860978 0.925813 0.496822
H39B H 0.832198 0.951848 0.574904
H39C H 0.820694 0.888052 0.561670
C40 C 0.6402(4) 0.51068(19) 0.6119(3)
H40A H 0.634527 0.491884 0.561106
H40B H 0.713757 0.538180 0.619232
Cl1 Cl 0.68368(13) 0.46488(6) 0.68853(10)
Cl2 Cl 0.48182(12) 0.54306(5) 0.60645(7)
Cl3 Cl 0.1066(2) 0.53971(7) 0.50820(18)
C41 C -0.0489(11) 0.5226(4) 0.4885(8)
H41A H -0.087261 0.534128 0.436288
H41B H -0.087721 0.542888 0.523548
Cl3 Cl -0.1066(2) 0.46029(7) 0.49180(18)
C41 C 0.0489(11) 0.4774(4) 0.5115(8)
H41A H 0.087261 0.465872 0.563712
H41B H 0.087721 0.457112 0.476452

#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_s1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2361011'
loop_
_audit_author_name
_audit_author_address
'Dr. Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
_space_group_name_Hall           'P 2yb'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   10.3350(19)
_cell_length_b                   6.6003(11)
_cell_length_c                   11.873(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.336(6)
_cell_angle_gamma                90
_cell_volume                     809.233
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_thermal_displace_type
Cl1 Cl 0.0907(5) 0.4912(8) 0.7276(4) 0.0612 Uani
Cl2 Cl 0.2357(5) 0.1197(7) 0.7222(4) 0.0604 Uani
Cl3 Cl 0.0608(4) 0.2278(7) 0.5377(3) 0.0498 Uani
Cl4 Cl 0.2920(4) 0.7830(5) -0.0572(3) 0.0487 Uani
S1 S 0.3393(3) 0.7191(5) 0.4547(3) 0.0280 Uani
O1 O 0.2369(8) 0.5954(15) 0.5215(8) 0.0308 Uani
O2 O 0.4453(9) 0.7570(16) 0.5325(9) 0.0431 Uani
O3 O 0.2672(10) 0.8801(14) 0.4053(9) 0.0387 Uani
N1 N 0.3915(10) 0.5781(17) 0.3612(9) 0.0276 Uani
H1 H 0.471281 0.533613 0.372029 0.0330 Uiso
C1 C 0.3197(13) 0.509(2) 0.2536(10) 0.0278 Uani
C2 C 0.3867(13) 0.320(2) 0.2200(12) 0.0353 Uani
H2A H 0.380816 0.217595 0.280607 0.0420 Uiso
H2B H 0.479476 0.348780 0.209659 0.0420 Uiso
C3 C 0.3233(13) 0.233(2) 0.1067(11) 0.0348 Uani
H3 H 0.366885 0.104552 0.084281 0.0410 Uiso
C4 C 0.3393(15) 0.402(2) 0.0161(12) 0.0371 Uani
H4A H 0.432462 0.428665 0.006849 0.0440 Uiso
H4B H 0.301207 0.355276 -0.057257 0.0440 Uiso
C5 C 0.2735(15) 0.592(2) 0.0510(12) 0.0378 Uani
C6 C 0.3394(13) 0.668(2) 0.1627(11) 0.0333 Uani
H6A H 0.433039 0.688916 0.152805 0.0400 Uiso
H6B H 0.300816 0.798183 0.185086 0.0400 Uiso
C7 C 0.1795(13) 0.472(2) 0.2686(10) 0.0285 Uani
H7A H 0.137545 0.599267 0.292649 0.0340 Uiso
H7B H 0.168624 0.369299 0.328015 0.0340 Uiso
C8 C 0.1151(13) 0.398(2) 0.1569(12) 0.0360 Uani
H8 H 0.020992 0.372282 0.167344 0.0430 Uiso
C9 C 0.1828(13) 0.199(2) 0.1224(13) 0.0390 Uani
H9A H 0.171803 0.095211 0.181464 0.0470 Uiso
H9B H 0.141598 0.147529 0.051257 0.0470 Uiso
C10 C 0.1304(13) 0.557(2) 0.0655(12) 0.0354 Uani
H10A H 0.088918 0.509565 -0.006346 0.0430 Uiso
H10B H 0.088221 0.685189 0.087193 0.0430 Uiso
C11 C 0.2837(13) 0.423(3) 0.5867(14) 0.0401 Uani
H11A H 0.347203 0.468670 0.646092 0.0480 Uiso
H11B H 0.327061 0.326100 0.537228 0.0480 Uiso
C12 C 0.1734(14) 0.326(2) 0.6380(12) 0.0363 Uani
####################################################################### 
# 
# 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_s1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2361010'
loop_
_audit_author_name
_audit_author_address
'Dr. Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_Int_Tables_number      60
_space_group_name_Hall           '-P 2n 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,1/2+z
3 -x,y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 1/2+x,1/2+y,1/2-z
7 x,-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   6.2671(3)
_cell_length_b                   21.0667(10)
_cell_length_c                   17.0969(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2257.25
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 0.52363(10) 0.52430(2) 0.39196(4)
Cl2 Cl 0.11196(10) 0.56416(3) 0.45054(4)
Cl3 Cl 0.24150(9) 0.59726(3) 0.29390(3)
S1 S 0.73464(7) 0.72325(2) 0.40467(2)
O1 O 0.6014(2) 0.66360(6) 0.37533(7)
O2 O 0.9109(2) 0.72529(6) 0.35314(9)
O3 O 0.7632(2) 0.71514(7) 0.48718(8)
N1 N 0.5871(2) 0.78410(7) 0.39430(8)
H1 H 0.521381 0.797698 0.436583
C1 C 0.5476(3) 0.82061(8) 0.32136(9)
C2 C 0.3523(3) 0.86246(9) 0.33810(10)
H2A H 0.226907 0.835360 0.349259
H2B H 0.379908 0.889234 0.384605
C3 C 0.3061(3) 0.90476(9) 0.26709(11)
H3 H 0.179720 0.932246 0.278397
C4 C 0.500000 0.94657(12) 0.250000
H4A H 0.529916 0.974124 0.295610
C5 C 0.7412(3) 0.86300(9) 0.30411(10)
H5A H 0.772396 0.890058 0.350054
H5B H 0.868001 0.836281 0.293618
C6 C 0.500000 0.77789(11) 0.250000
H6A H 0.624399 0.750378 0.238847
C7 C 0.4205(3) 0.64650(9) 0.42300(12)
H7A H 0.311335 0.680433 0.421366
H7B H 0.465288 0.640271 0.477997
C8 C 0.3311(3) 0.58548(9) 0.38995(11)
Cl1 Cl 0.47637(10) 0.52430(2) 0.10804(4)
Cl2 Cl 0.88804(10) 0.56416(3) 0.04946(4)
Cl3 Cl 0.75850(9) 0.59726(3) 0.20610(3)
S1 S 0.26536(7) 0.72325(2) 0.09533(2)
O1 O 0.3986(2) 0.66360(6) 0.12467(7)
O2 O 0.0891(2) 0.72529(6) 0.14686(9)
O3 O 0.2368(2) 0.71514(7) 0.01282(8)
N1 N 0.4129(2) 0.78410(7) 0.10570(8)
H1 H 0.478619 0.797698 0.063417
C1 C 0.4524(3) 0.82061(8) 0.17864(9)
C2 C 0.6477(3) 0.86246(9) 0.16190(10)
H2A H 0.773093 0.835360 0.150741
H2B H 0.620092 0.889234 0.115395
C3 C 0.6939(3) 0.90476(9) 0.23291(11)
H3 H 0.820280 0.932246 0.221603
H4A H 0.470084 0.974124 0.204390
C5 C 0.2588(3) 0.86300(9) 0.19589(10)
H5A H 0.227604 0.890058 0.149946
H5B H 0.131999 0.836281 0.206382
H6A H 0.375601 0.750378 0.261153
C7 C 0.5795(3) 0.64650(9) 0.07700(12)
H7A H 0.688665 0.680433 0.078634
H7B H 0.534712 0.640271 0.022003
C8 C 0.6689(3) 0.58548(9) 0.11005(11)
####################################################################### 
# 
# 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_s1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2361013'
loop_
_audit_author_name
_audit_author_address
'Dr. Amitava Choudhury'
;Missouri University of Science and Technology
United States of America
;
_audit_update_record             
;
2024-06-06 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   6.0757(2)
_cell_length_b                   10.6419(3)
_cell_length_c                   22.7905(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.3490(10)
_cell_angle_gamma                90
_cell_volume                     1469.32
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_thermal_displace_type
Cl1 Cl 0.94174(6) 0.28901(4) 0.35739(2) 0.0350 Uani
Cl2 Cl 0.51468(5) 0.16952(3) 0.33697(2) 0.0298 Uani
Cl3 Cl 0.83775(5) 0.06719(3) 0.42314(2) 0.0312 Uani
S1 S 0.34021(4) 0.31310(2) 0.50838(2) 0.0173 Uani
O1 O 0.46971(14) 0.23294(8) 0.46289(4) 0.0210 Uani
O2 O 0.17531(14) 0.22839(9) 0.52492(4) 0.0250 Uani
O3 O 0.27814(14) 0.42942(8) 0.48008(4) 0.0231 Uani
N1 N 0.50937(15) 0.34588(9) 0.56314(4) 0.0181 Uani
H1 H 0.552469 0.424607 0.566904 0.0220 Uiso
C1 C 0.60216(17) 0.25454(10) 0.60899(5) 0.0183 Uani
C2 C 0.42831(18) 0.22791(11) 0.65301(5) 0.0202 Uani
H2A H 0.292481 0.196007 0.631259 0.0240 Uiso
H2B H 0.484419 0.161186 0.680486 0.0240 Uiso
C3 C 0.37038(18) 0.34323(11) 0.68847(5) 0.0218 Uani
H3A H 0.264616 0.318783 0.717422 0.0260 Uiso
H3B H 0.297550 0.406372 0.661650 0.0260 Uiso
C4 C 0.5744(2) 0.40193(12) 0.72088(5) 0.0238 Uani
H4 H 0.642628 0.337565 0.748579 0.0290 Uiso
C5 C 0.7427(2) 0.43507(12) 0.67673(5) 0.0245 Uani
H5A H 0.681257 0.501973 0.650098 0.0290 Uiso
H5B H 0.878176 0.468186 0.698193 0.0290 Uiso
C6 C 0.80195(18) 0.32156(12) 0.64027(5) 0.0229 Uani
H6A H 0.884316 0.260630 0.666398 0.0270 Uiso
H6B H 0.901378 0.349313 0.610342 0.0270 Uiso
C7 C 0.6778(2) 0.13305(11) 0.58100(5) 0.0245 Uani
H7A H 0.551490 0.092591 0.559338 0.0370 Uiso
H7B H 0.739635 0.076270 0.611839 0.0370 Uiso
H7C H 0.790751 0.152368 0.553851 0.0370 Uiso
C8 C 0.5149(3) 0.51564(15) 0.75696(6) 0.0367 Uani
H8A H 0.444349 0.579431 0.730837 0.0550 Uiso
H8B H 0.649171 0.550613 0.777230 0.0550 Uiso
H8C H 0.412835 0.490078 0.786054 0.0550 Uiso
C9 C 0.64831(19) 0.29482(11) 0.43691(5) 0.0212 Uani
H9A H 0.768567 0.313860 0.467382 0.0250 Uiso
H9B H 0.596697 0.374695 0.418331 0.0250 Uiso
C10 C 0.73074(18) 0.20670(11) 0.39097(5) 0.0215 Uani
