# 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_final
_audit_block_doi                 10.5517/ccdc.csd.cc29k7vz
_database_code_depnum_ccdc_archive 'CCDC 2131741'
loop_
_audit_author_name
_audit_author_address
'A. Abbasi'
;Sharif University of Technology
Iran
;
_audit_update_record             
;
2022-07-15 deposited with the CCDC.	2022-10-03 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                   9.869(2)
_cell_length_b                   10.238(2)
_cell_length_c                   18.824(4)
_cell_angle_alpha                90.35(3)
_cell_angle_beta                 94.07(3)
_cell_angle_gamma                94.06(3)
_cell_volume                     1892.28
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co3 Co 0.33054(3) 0.90375(3) 0.68995(2)
Cl1 Cl 0.52144(8) 0.95900(7) 0.75645(4)
Cl2 Cl 0.15553(8) 1.03190(7) 0.68896(4)
N2 N -0.00450(18) 0.34207(17) 0.83040(10)
O1 O -0.18797(18) 0.54447(18) 0.88408(10)
O4 O -0.29652(18) 0.63980(17) 0.75007(9)
N3 N -0.30964(19) 0.33251(18) 0.65537(10)
N6 N -0.3678(2) 0.12483(19) 0.41379(11)
N7 N 0.26683(19) 0.72212(18) 0.72351(10)
C8 C 0.1251(2) 0.3428(2) 0.79722(13)
H8A H 0.114511 0.283839 0.756356
H8B H 0.193080 0.309854 0.830948
C9 C 0.0204(2) 0.3850(2) 0.90491(11)
H9A H 0.055439 0.476004 0.905690
H9B H 0.090998 0.334517 0.927176
C10 C -0.1010(2) 0.3730(2) 0.94962(12)
C11 C -0.1117(3) 0.2789(2) 1.00520(13)
C12 C -0.3973(2) 0.1861(2) 0.55692(13)
C13 C -0.3134(3) 0.4566(3) 0.98229(16)
H13 H -0.379610 0.516362 0.974764
C14 C -0.4078(3) 0.2213(2) 0.63401(13)
H14A H -0.499538 0.244549 0.641095
H14B H -0.389272 0.146355 0.663488
C15 C -0.2562(2) 0.3234(2) 0.72979(12)
H15A H -0.331806 0.306967 0.759508
H15B H -0.209475 0.406688 0.744607
C16 C -0.2508(2) 0.6697(2) 0.68445(13)
C17 C -0.0128(3) 0.1869(2) 1.02112(13)
H17 H 0.062697 0.186050 0.994294
C18 C 0.0864(2) 0.5706(2) 0.75421(16)
H18 H -0.006589 0.553299 0.757945
C19 C -0.5057(2) 0.1847(2) 0.50638(13)
H19 H -0.591269 0.203847 0.519480
C20 C -0.0271(4) 0.0996(3) 1.07527(17)
H20 H 0.039213 0.040553 1.084464
C21 C -0.1562(3) 0.7248(3) 0.55045(15)
C22 C -0.1359(3) 0.8167(3) 0.60588(16)
H22 H -0.090226 0.897297 0.597814
C23 C -0.1383(4) 0.0970(3) 1.11703(17)
H23 H -0.145890 0.037039 1.153714
C24 C -0.1810(3) 0.7919(2) 0.67130(16)
H24 H -0.166078 0.854838 0.707348
C25 C -0.0889(2) 0.2198(2) 0.81657(13)
H25A H -0.157396 0.211217 0.851040
H25B H -0.032326 0.146359 0.822350
C26 C 0.1752(2) 0.4761(2) 0.77349(12)
C27 C -0.2016(3) 0.4583(2) 0.93871(13)
C28 C -0.2248(3) 0.2767(3) 1.04816(14)
C29 C -0.2353(4) 0.1825(3) 1.10365(16)
H29 H -0.310265 0.179854 1.131043
C30 C 0.3126(2) 0.5104(2) 0.76774(15)
H30 H 0.376859 0.451267 0.780879
C31 C -0.3742(2) 0.4562(2) 0.64197(14)
H31A H -0.427902 0.473305 0.681781
H31B H -0.436761 0.444085 0.599942
C32 C -0.2289(3) 0.6024(3) 0.56314(14)
C33 C -0.1585(2) 0.2161(2) 0.74170(13)
H33A H -0.089713 0.225317 0.707409
H33B H -0.208294 0.131615 0.733429
C34 C -0.2796(2) 0.5766(2) 0.63124(13)
C35 C -0.2798(3) 0.6446(3) 0.87516(15)
H35A H -0.271367 0.702114 0.916623
H35B H -0.372808 0.606632 0.869181
C36 C 0.1345(2) 0.6894(2) 0.72969(16)
H36 H 0.072115 0.750453 0.716674
C37 C -0.3231(3) 0.3673(3) 1.03501(16)
H37 H -0.396947 0.366238 1.063107
C38 C -0.4869(2) 0.1548(2) 0.43640(14)
H38 H -0.561250 0.155650 0.403205
C39 C -0.2445(3) 0.7195(3) 0.81046(15)
H39A H -0.285797 0.802747 0.809553
H39B H -0.146553 0.736232 0.810081
C40 C 0.3539(2) 0.6316(2) 0.74267(15)
H40 H 0.446430 0.651722 0.738829
C41 C -0.2738(3) 0.1528(3) 0.53356(15)
H41 H -0.198143 0.150625 0.565812
C42 C -0.1102(3) 0.7490(4) 0.4819(2)
H42 H -0.063336 0.828670 0.473352
C43 C -0.2630(3) 0.1234(3) 0.46395(15)
H43 H -0.179062 0.101077 0.449998
C44 C -0.1325(5) 0.6605(5) 0.4294(2)
H44 H -0.102856 0.679631 0.384535
C45 C -0.2488(4) 0.5117(3) 0.50631(17)
H45 H -0.296074 0.431326 0.512989
C46 C -0.2002(5) 0.5392(4) 0.4416(2)
H46 H -0.212354 0.476530 0.405255
Co3 Co -0.33054(3) 0.09625(3) 0.31005(2)
Cl1 Cl -0.52144(8) 0.04100(7) 0.24355(4)
Cl2 Cl -0.15553(8) -0.03190(7) 0.31104(4)
N2 N 0.00450(18) 0.65793(17) 0.16960(10)
O1 O 0.18797(18) 0.45553(18) 0.11592(10)
O4 O 0.29652(18) 0.36020(17) 0.24993(9)
N3 N 0.30964(19) 0.66749(18) 0.34463(10)
N6 N 0.3678(2) 0.87517(19) 0.58621(11)
N7 N -0.26683(19) 0.27788(18) 0.27649(10)
C8 C -0.1251(2) 0.6572(2) 0.20278(13)
H8A H -0.114511 0.716161 0.243644
H8B H -0.193080 0.690146 0.169052
C9 C -0.0204(2) 0.6150(2) 0.09509(11)
H9A H -0.055439 0.523996 0.094310
H9B H -0.090998 0.665483 0.072824
C10 C 0.1010(2) 0.6270(2) 0.05038(12)
C11 C 0.1117(3) 0.7211(2) -0.00520(13)
C12 C 0.3973(2) 0.8139(2) 0.44308(13)
C13 C 0.3134(3) 0.5434(3) 0.01771(16)
H13 H 0.379610 0.483638 0.025236
C14 C 0.4078(3) 0.7787(2) 0.36599(13)
H14A H 0.499538 0.755451 0.358905
H14B H 0.389272 0.853645 0.336512
C15 C 0.2562(2) 0.6766(2) 0.27021(12)
H15A H 0.331806 0.693033 0.240492
H15B H 0.209475 0.593312 0.255393
C16 C 0.2508(2) 0.3303(2) 0.31555(13)
C17 C 0.0128(3) 0.8131(2) -0.02112(13)
H17 H -0.062697 0.813950 0.005706
C18 C -0.0864(2) 0.4294(2) 0.24579(16)
H18 H 0.006589 0.446701 0.242055
C19 C 0.5057(2) 0.8153(2) 0.49362(13)
H19 H 0.591269 0.796153 0.480520
C20 C 0.0271(4) 0.9004(3) -0.07527(17)
H20 H -0.039213 0.959447 -0.084464
C21 C 0.1562(3) 0.2752(3) 0.44955(15)
C22 C 0.1359(3) 0.1833(3) 0.39412(16)
H22 H 0.090226 0.102703 0.402186
C23 C 0.1383(4) 0.9030(3) -0.11703(17)
H23 H 0.145890 0.962961 -0.153714
C24 C 0.1810(3) 0.2081(2) 0.32870(16)
H24 H 0.166078 0.145162 0.292652
C25 C 0.0889(2) 0.7802(2) 0.18343(13)
H25A H 0.157396 0.788783 0.148960
H25B H 0.032326 0.853641 0.177650
C26 C -0.1752(2) 0.5239(2) 0.22651(12)
C27 C 0.2016(3) 0.5417(2) 0.06129(13)
C28 C 0.2248(3) 0.7233(3) -0.04816(14)
C29 C 0.2353(4) 0.8175(3) -0.10365(16)
H29 H 0.310265 0.820146 -0.131043
C30 C -0.3126(2) 0.4896(2) 0.23226(15)
H30 H -0.376859 0.548733 0.219121
C31 C 0.3742(2) 0.5438(2) 0.35803(14)
H31A H 0.427902 0.526695 0.318219
H31B H 0.436761 0.555915 0.400058
C32 C 0.2289(3) 0.3976(3) 0.43686(14)
C33 C 0.1585(2) 0.7839(2) 0.25830(13)
H33A H 0.089713 0.774683 0.292591
H33B H 0.208294 0.868385 0.266571
C34 C 0.2796(2) 0.4234(2) 0.36876(13)
C35 C 0.2798(3) 0.3554(3) 0.12484(15)
H35A H 0.271367 0.297886 0.083377
H35B H 0.372808 0.393368 0.130819
C36 C -0.1345(2) 0.3106(2) 0.27031(16)
H36 H -0.072115 0.249547 0.283326
C37 C 0.3231(3) 0.6327(3) -0.03501(16)
H37 H 0.396947 0.633762 -0.063107
C38 C 0.4869(2) 0.8452(2) 0.56360(14)
H38 H 0.561250 0.844350 0.596795
C39 C 0.2445(3) 0.2805(3) 0.18954(15)
H39A H 0.285797 0.197253 0.190447
H39B H 0.146553 0.263768 0.189919
C40 C -0.3539(2) 0.3684(2) 0.25733(15)
H40 H -0.446430 0.348278 0.261171
C41 C 0.2738(3) 0.8472(3) 0.46644(15)
H41 H 0.198143 0.849375 0.434188
C42 C 0.1102(3) 0.2510(4) 0.5181(2)
H42 H 0.063336 0.171330 0.526648
C43 C 0.2630(3) 0.8766(3) 0.53605(15)
H43 H 0.179062 0.898923 0.550002
C44 C 0.1325(5) 0.3395(5) 0.5706(2)
H44 H 0.102856 0.320369 0.615465
C45 C 0.2488(4) 0.4883(3) 0.49369(17)
H45 H 0.296074 0.568674 0.487011
C46 C 0.2002(5) 0.4608(4) 0.5584(2)
H46 H 0.212354 0.523470 0.594745
C1 C -0.5881(6) 1.0211(7) 1.0410(3)
H1A H -0.540443 1.070553 1.079699
H1B H -0.586428 0.929254 1.050766
H1C H -0.680844 1.044313 1.035777
N4 N -0.5222(8) 1.0502(8) 0.9752(5)
C5 C -0.5662(12) 1.1482(12) 0.9386(8)
H5 H -0.526827 1.174709 0.897173
O3 O -0.6616(11) 1.2048(11) 0.9605(7)
C1 C -0.4119(6) 0.9789(7) 0.9590(3)
H1A H -0.459557 0.929447 0.920301
H1B H -0.413572 1.070746 0.949234
H1C H -0.319156 0.955687 0.964223
N4 N -0.4778(8) 0.9498(8) 1.0248(5)
C5 C -0.4338(12) 0.8518(12) 1.0614(8)
H5 H -0.473173 0.825291 1.102827
O3 O -0.3384(11) 0.7952(11) 1.0395(7)
Cl1 Cl -0.47856(8) -0.04100(7) 0.75645(4)
H14B H -0.610728 -0.146355 0.336512
H40 H -0.553570 0.651722 0.738829
C21 C -0.8438(3) 0.2752(3) 0.44955(15)
H19 H -0.408731 0.796153 0.480520
Cl1 Cl -0.47856(8) 0.95900(7) 0.75645(4)
H39A H -0.714203 0.197253 0.190447
O4 O -0.70348(18) 0.36020(17) 0.24993(9)
Cl2 Cl 0.15553(8) 0.03190(7) 0.68896(4)
H8A H -0.114511 -0.283839 0.243644
H8A H 0.114511 1.283839 0.756356
Cl2 Cl -0.15553(8) 0.96810(7) 0.31104(4)
H39A H 0.714203 0.802747 0.809553
O4 O 0.70348(18) 0.63980(17) 0.75007(9)
H40 H 0.553570 0.348278 0.261171
C21 C 0.8438(3) 0.7248(3) 0.55045(15)
H19 H 0.408731 0.203847 0.519480
Cl1 Cl 0.47856(8) 0.04100(7) 0.24355(4)
H14B H 0.610728 1.146355 0.663488
Cl1 Cl 0.47856(8) 1.04100(7) 0.24355(4)
O3 O 0.3384(11) 0.2048(11) -0.0395(7)
H35A H -0.728633 1.297886 1.083377
