# 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 2022

####################################################################### 
# 
# 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_Fe3a
_database_code_depnum_ccdc_archive 'CCDC 2126949'
loop_
_audit_author_name
_audit_author_address
'Sizwe Zamisa'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-02 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15
_space_group_name_Hall           '-C 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,1/2+z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
_cell_length_a                   33.700(4)
_cell_length_b                   9.2687(11)
_cell_length_c                   24.484(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.157(2)
_cell_angle_gamma                90
_cell_volume                     7345.64
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br4B Br 0.2334(4) 0.2481(10) 0.4227(5)
Br2 Br 0.41820(2) 0.46551(7) 0.43024(3)
Br1 Br 0.41741(3) 0.66357(8) 0.64835(3)
Fe1 Fe 0.36582(2) 0.00785(8) 0.47443(3)
C30B C 0.2344(3) 0.1780(13) 0.3129(3)
H30B H 0.208542 0.226208 0.302358
O2 O 0.38768(12) 0.1937(4) 0.47082(16)
N1 N 0.35449(15) 0.0349(5) 0.5460(2)
C12 C 0.3061(2) -0.3236(7) 0.5330(2)
N3 N 0.34177(14) -0.1830(5) 0.4773(2)
N4 N 0.42106(15) -0.0626(5) 0.5088(2)
N5 N 0.37741(15) -0.0353(5) 0.4047(2)
C29B C 0.2513(3) 0.1187(17) 0.2717(3)
C28B C 0.2899(3) 0.0588(15) 0.2861(3)
H28B H 0.301426 0.024639 0.257211
C27B C 0.3125(2) 0.0479(11) 0.3431(3)
C31A C 0.2949(3) 0.094(2) 0.3867(3)
O3 O 0.31265(12) 0.0823(4) 0.44121(16)
C1 C 0.39210(17) 0.2929(6) 0.5103(2)
C2 C 0.40805(18) 0.4299(6) 0.5014(2)
C3 C 0.4156(2) 0.5373(6) 0.5412(3)
H3 H 0.426711 0.627024 0.533712
C4 C 0.4069(2) 0.5136(7) 0.5932(3)
C5 C 0.39013(19) 0.3856(6) 0.6036(2)
H5 H 0.383795 0.371280 0.638677
C6 C 0.38220(17) 0.2746(6) 0.5624(2)
C7 C 0.36337(17) 0.1478(6) 0.5773(2)
H7 H 0.357027 0.147271 0.612746
C8 C 0.33297(19) -0.0853(6) 0.5625(3)
C16 C 0.32655(18) -0.2004(5) 0.5230(2)
C11 C 0.2923(3) -0.3337(8) 0.5812(3)
H11 H 0.278719 -0.418796 0.588077
C10 C 0.2982(3) -0.2222(8) 0.6185(3)
H10 H 0.288024 -0.228873 0.650954
C9 C 0.3193(2) -0.0958(7) 0.6097(3)
H9 H 0.323830 -0.019126 0.636471
C13 C 0.3004(2) -0.4349(6) 0.4899(3)
H13 H 0.285178 -0.519213 0.493070
C14 C 0.3158(2) -0.4218(6) 0.4469(2)
H14 H 0.313000 -0.498127 0.420231
C15 C 0.33720(19) -0.2905(6) 0.4399(3)
H15 H 0.348100 -0.280852 0.408248
C25 C 0.43962(17) -0.1125(6) 0.4687(3)
C20 C 0.47940(18) -0.1735(7) 0.4842(3)
C21 C 0.4958(2) -0.2239(7) 0.4403(3)
H21 H 0.522461 -0.266864 0.449447
C22 C 0.47319(19) -0.2104(7) 0.3847(3)
H22 H 0.484552 -0.244393 0.355633
C23 C 0.43392(19) -0.1482(6) 0.3693(3)
H23 H 0.418981 -0.138728 0.330392
C24 C 0.41689(17) -0.1002(6) 0.4118(3)
C19 C 0.50072(19) -0.1763(7) 0.5432(3)
H19 H 0.527819 -0.215433 0.555345
C18 C 0.48293(19) -0.1244(7) 0.5816(3)
H18 H 0.497412 -0.125627 0.620892
C17 C 0.44219(18) -0.0672(6) 0.5632(3)
H17 H 0.429743 -0.031180 0.590842
Br3B Br 0.21992(3) 0.12953(18) 0.19389(4)
C32 C 0.25626(18) 0.1644(6) 0.3686(2)
C26 C 0.35185(19) -0.0173(6) 0.3541(3)
H26 H 0.360351 -0.050596 0.322450
Cl1 Cl 0.36396(5) -0.1445(2) 0.22429(7)
Br3A Br 0.2048(4) 0.0190(19) 0.2028(4)
C29A C 0.2414(12) 0.059(7) 0.2762(15)
C30A C 0.2285(14) 0.141(7) 0.3165(15)
H30A H 0.201349 0.179308 0.307873
Br4A Br 0.2355(3) 0.2442(9) 0.4272(5)
C28A C 0.2809(13) 0.005(8) 0.2901(18)
H28A H 0.290010 -0.044475 0.261826
C27A C 0.3080(15) 0.020(10) 0.344(2)
C31B C 0.296(3) 0.105(18) 0.386(2)
H26A H 0.362137 -0.028861 0.321995
####################################################################### 
# 
# 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_Ni3
_database_code_depnum_ccdc_archive 'CCDC 2126951'
loop_
_audit_author_name
_audit_author_address
'Sizwe Zamisa'
;University of KwaZuluNatal
South Africa
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-03-02 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                   21.712(4)
_cell_length_b                   10.1595(17)
_cell_length_c                   13.621(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.217(8)
_cell_angle_gamma                90
_cell_volume                     2912.54
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br1 Br 0.56936(5) -0.37461(11) -0.47562(8)
Br2 Br 0.50311(5) -0.59928(11) -0.86788(8)
Ni1 Ni 0.74505(6) -0.12731(13) -0.56948(10)
O2 O 0.6718(3) -0.2471(7) -0.5570(6)
N2 N 0.7715(4) -0.0838(9) -0.4164(6)
N1 N 0.6840(4) 0.0302(9) -0.5650(7)
N3 N 0.8115(4) 0.0006(9) -0.6098(7)
N4 N 0.7198(4) -0.1503(8) -0.7237(7)
C10 C 0.8168(6) -0.1375(12) -0.3511(9)
H10 H 0.823245 -0.107986 -0.283157
C8 C 0.7366(5) 0.0214(11) -0.3891(8)
C9 C 0.6905(5) 0.0807(10) -0.4692(8)
C1 C 0.6394(5) 0.0801(10) -0.6387(8)
H1 H 0.633209 0.041472 -0.703921
C4 C 0.6530(5) 0.1879(11) -0.4503(9)
C17 C 0.8564(6) 0.0677(13) -0.5499(10)
H17 H 0.863105 0.056142 -0.478833
C20 C 0.8358(5) 0.1081(11) -0.7547(10)
C21 C 0.8191(6) 0.1226(13) -0.8634(10)
H21 H 0.841547 0.184045 -0.894206
C22 C 0.7727(6) 0.0510(12) -0.9211(9)
H22 H 0.761922 0.063635 -0.992407
C24 C 0.7518(5) -0.0612(10) -0.7762(9)
C26 C 0.6834(5) -0.2412(9) -0.7714(8)
H26 H 0.683986 -0.255453 -0.840070
C30 C 0.5468(3) -0.4718(6) -0.6756(5)
H30 H 0.514581 -0.521981 -0.657000
C29 C 0.5862(3) -0.3908(6) -0.6048(4)
C28 C 0.6334(3) -0.3173(6) -0.6320(4)
C27 C 0.6412(3) -0.3248(6) -0.7301(5)
C32 C 0.6019(3) -0.4057(6) -0.8009(4)
H32 H 0.607294 -0.410820 -0.867974
C31 C 0.5547(3) -0.4792(6) -0.7737(4)
C25 C 0.8002(5) 0.0161(10) -0.7114(9)
C23 C 0.7391(6) -0.0440(12) -0.8780(9)
H23 H 0.707295 -0.096200 -0.921087
C19 C 0.8854(5) 0.1755(11) -0.6878(10)
H19 H 0.911856 0.233915 -0.713585
C18 C 0.8956(6) 0.1569(14) -0.5858(11)
H18 H 0.928493 0.203194 -0.539879
C2 C 0.6001(6) 0.1871(11) -0.6279(9)
H2 H 0.569832 0.222025 -0.684440
C5 C 0.6616(6) 0.2343(12) -0.3500(9)
H5 H 0.637605 0.307033 -0.336135
C6 C 0.7059(6) 0.1722(14) -0.2710(9)
H6 H 0.710668 0.201611 -0.203315
C3 C 0.6073(5) 0.2386(10) -0.5327(9)
H3 H 0.580949 0.309468 -0.522434
C7 C 0.7427(5) 0.0687(12) -0.2904(9)
H7 H 0.772704 0.028975 -0.235842
C14 C 0.9469(3) -0.4322(7) -0.3853(6)
H14 H 0.976854 -0.498420 -0.390627
C13 C 0.8993(4) -0.3975(7) -0.4698(5)
C12 C 0.8556(3) -0.3006(7) -0.4620(4)
C11 C 0.8594(3) -0.2386(7) -0.3698(5)
C16 C 0.9070(4) -0.2733(8) -0.2853(4)
H16 H 0.909564 -0.230871 -0.222275
C15 C 0.9507(3) -0.3701(8) -0.2931(5)
O1 O 0.8117(3) -0.2798(7) -0.5497(5)
Br6 Br 0.9044(4) -0.4627(7) -0.5964(6)
Br4 Br 1.0186(6) -0.4464(10) -0.1907(8)
Br3 Br 1.01536(17) -0.4157(3) -0.1736(3)
Br5 Br 0.89056(10) -0.5031(2) -0.58628(17)
