Table S1. The selected geometric parameters for SQL.
Bond lengths (Å) / Bond angles (o) / Bond angles (o)C(27)-H(45) / 1.102
C(26)-H(44) / 1.103
C(25)-H(43) / 1.103
C(24)-H(42) / 1.103
C(23)-H(41) / 1.102
C(17)-H(40) / 1.103
C(16)-H(39) / 1.103
C(14)-H(38) / 1.103
C(13)-H(37) / 1.102
C(12)-H(36) / 1.103
C(10)-H(35) / 1.104
C(8)-H(34) / 1.11
C(8)-H(33) / 1.113
C(8)-H(32) / 1.112
C(7)-H(31) / 1.113
C(7)-H(30) / 1.107
C(7)-H(29) / 1.113
C(23)-C(28) / 1.349
C(27)-C(28) / 1.349
C(26)-C(27) / 1.343
C(25)-C(26) / 1.34
C(24)-C(25) / 1.34
C(23)-C(24) / 1.342
N(1)-C(5) / 1.278
C(4)-C(5) / 1.348
C(3)-C(4) / 1.365
N(2)-C(3) / 1.274
N(1)-N(2) / 1.363
N(2)-C(28) / 1.279
H(22)-N(9) / 1.038
O(21)-H(22) / 1
C(4)-N(9) / 1.272
N(9)-C(10) / 1.276
C(10)-C(18) / 1.351
C(19)-O(21) / 1.378
C(15)-C(20) / 1.35
N(11)-C(20) / 1.269
C(19)-C(20) / 1.348
C(18)-C(19) / 1.351
C(16)-C(17) / 1.341
C(13)-C(14) / 1.34
N(11)-C(12) / 1.265
N(1)-C(8) / 1.486
C(5)-C(7) / 1.51
C(3)-O(6) / 1.215
/ H(44)-C(26)-C(27) / 120.118
H(44)-C(26)-C(25) / 119.592
C(27)-C(26)-C(25) / 120.288
H(43)-C(25)-C(26) / 120.51
H(43)-C(25)-C(24) / 120.5
C(26)-C(25)-C(24) / 118.989
H(42)-C(24)-C(25) / 119.766
H(42)-C(24)-C(23) / 120.17
C(25)-C(24)-C(23) / 120.059
H(45)-C(27)-C(28) / 121.851
H(45)-C(27)-C(26) / 116.123
C(28)-C(27)-C(26) / 121.992
H(41)-C(23)-C(28) / 120.899
H(41)-C(23)-C(24) / 116.799
C(28)-C(23)-C(24) / 122.266
C(23)-C(28)-C(27) / 116.394
C(23)-C(28)-N(2) / 119.916
C(27)-C(28)-N(2) / 123.673
H(34)-C(8)-H(33) / 107.904
H(34)-C(8)-H(32) / 103.782
H(34)-C(8)-N(1) / 113.874
H(33)-C(8)-H(32) / 109.808
H(33)-C(8)-N(1) / 110.323
H(32)-C(8)-N(1) / 110.908
C(3)-N(2)-N(1) / 102.731
C(3)-N(2)-C(28) / 129.107
N(1)-N(2)-C(28) / 123.141
H(37)-C(13)-C(14) / 121.214
H(37)-C(13)-C(12) / 121.157
C(14)-C(13)-C(12) / 117.629
H(36)-C(12)-C(13) / 119.979
H(36)-C(12)-N(11) / 116.328
C(13)-C(12)-N(11) / 123.692
H(22)-O(21)-C(19) / 99.949
C(20)-N(11)-C(12) / 119.563
C(15)-C(20)-N(11) / 121.827
C(15)-C(20)-C(19) / 119.837
N(11)-C(20)-C(19) / 118.336
H(38)-C(14)-C(15) / 121.87
H(38)-C(14)-C(13) / 119.569
C(15)-C(14)-C(13) / 118.561
C(20)-C(15)-C(16) / 120.145
C(20)-C(15)-C(14) / 118.727
N(1)-C(5)-C(4) / 104.638
N(1)-C(5)-C(7) / 128.255
/ C(16)-C(15)-C(14) / 121.128
H(39)-C(16)-C(17) / 118.644
H(39)-C(16)-C(15) / 120.868
C(17)-C(16)-C(15) / 120.487
O(21)-C(19)-C(20) / 124.014
O(21)-C(19)-C(18) / 116.934
C(20)-C(19)-C(18) / 119.049
H(40)-C(17)-C(18) / 120.824
H(40)-C(17)-C(16) / 120.061
C(18)-C(17)-C(16) / 119.114
C(10)-C(18)-C(19) / 113.613
C(10)-C(18)-C(17) / 125.018
C(19)-C(18)-C(17) / 121.366
N(9)-H(22)-O(21) / 167.314
H(35)-C(10)-N(9) / 119.084
H(35)-C(10)-C(18) / 121.734
N(9)-C(10)-C(18) / 119.15
H(31)-C(7)-H(30) / 105.545
H(31)-C(7)-H(29) / 109.217
H(31)-C(7)-C(5) / 110.21
H(30)-C(7)-H(29) / 106.125
H(30)-C(7)-C(5) / 115.167
H(29)-C(7)-C(5) / 110.313
C(5)-N(1)-N(2) / 114.216
C(5)-N(1)-C(8) / 116.679
N(2)-N(1)-C(8) / 128.974
H(22)-N(9)-C(4) / 113.299
H(22)-N(9)-C(10) / 102.946
C(4)-N(9)-C(10) / 118.379
C(4)-C(5)-C(7) / 127.103
C(5)-C(4)-C(3) / 106.549
C(5)-C(4)-N(9) / 131.394
C(3)-C(4)-N(9) / 122.05
C(4)-C(3)-N(2) / 111.332
C(4)-C(3)-O(6) / 124.081
N(2)-C(3)-O(6) / 124.477
Molecular structure with atomic numbering for ligand (SQL).
Table S2. The selected geometric parameters for complex (4).
Bond lengths (Å) / Bond angles (o)C(26)-H(50) / 1.101
C(25)-H(49) / 1.103
C(24)-H(48) / 1.103
C(23)-H(47) / 1.103
C(22)-H(46) / 1.102
C(17)-H(45) / 1.103
C(16)-H(44) / 1.103
C(14)-H(43) / 1.103
C(13)-H(42) / 1.102
C(12)-H(41) / 1.103
C(10)-H(40) / 1.103
C(8)-H(39) / 1.114
C(8)-H(38) / 1.113
C(8)-H(37) / 1.112
C(7)-H(36) / 1.113
C(7)-H(35) / 1.112
C(7)-H(34) / 1.111
O(6)-Cu(28) / 1.812
N(9)-Cu(28) / 1.338
O(29)-Cu(28) / 1.807
O(21)-Cu(28) / 1.807
N(2)-C(27) / 1.276
C(27)-C(22) / 1.349
C(26)-C(27) / 1.349
C(25)-C(26) / 1.343
C(24)-C(25) / 1.34
C(23)-C(24) / 1.34
C(22)-C(23) / 1.342
C(4)-N(9) / 1.286
N(9)-C(10) / 1.275
C(10)-C(18) / 1.356
C(19)-O(21) / 1.378
C(15)-C(20) / 1.349
N(11)-C(20) / 1.27
C(19)-C(20) / 1.353
C(18)-C(19) / 1.355
C(17)-C(18) / 1.344
C(16)-C(17) / 1.34
C(15)-C(16) / 1.342
C(14)-C(15) / 1.345
C(13)-C(14) / 1.34
C(12)-C(13) / 1.34
N(11)-C(12) / 1.265
N(1)-C(8) / 1.484
C(5)-C(7) / 1.507
C(3)-O(6) / 1.211
N(1)-C(5) / 1.285
C(4)-C(5) / 1.347
C(3)-C(4) / 1.364
N(2)-C(3) / 1.263
N(1)-N(2) / 1.366
O(29)-S(30) / 1.662
S(30)-O(33) / 1.68
S(30)-O(32) / 1.468
S(30)-O(31) / 1.471
/ O(29)-S(30)-O(33) / 111.457
O(29)-S(30)-O(32) / 120.043
O(29)-S(30)-O(31) / 115.084
O(33)-S(30)-O(32) / 92.125
O(33)-S(30)-O(31) / 91.165
O(32)-S(30)-O(31) / 118.738
H(49)-C(25)-C(26) / 120.124
H(49)-C(25)-C(24) / 119.601
C(26)-C(25)-C(24) / 120.274
H(48)-C(24)-C(25) / 120.511
H(48)-C(24)-C(23) / 120.512
C(25)-C(24)-C(23) / 118.97
H(47)-C(23)-C(24) / 119.734
H(47)-C(23)-C(22) / 120.168
C(24)-C(23)-C(22) / 120.092
H(50)-C(26)-C(27) / 121.928
H(50)-C(26)-C(25) / 116.076
C(27)-C(26)-C(25) / 121.988
H(46)-C(22)-C(27) / 121.14
H(46)-C(22)-C(23) / 116.63
C(27)-C(22)-C(23) / 122.204
H(44)-C(16)-C(17) / 118.989
H(44)-C(16)-C(15) / 121.043
C(17)-C(16)-C(15) / 119.968
H(43)-C(14)-C(15) / 121.919
H(43)-C(14)-C(13) / 119.569
C(15)-C(14)-C(13) / 118.512
H(42)-C(13)-C(14) / 121.324
H(42)-C(13)-C(12) / 121.271
C(14)-C(13)-C(12) / 117.404
H(41)-C(12)-C(13) / 119.974
H(41)-C(12)-N(11) / 116.333
C(13)-C(12)-N(11) / 123.693
C(20)-C(15)-C(16) / 119.664
C(20)-C(15)-C(14) / 119.332
C(16)-C(15)-C(14) / 121.004
C(20)-N(11)-C(12) / 120.103
C(15)-C(20)-N(11) / 120.955
C(15)-C(20)-C(19) / 121.039
N(11)-C(20)-C(19) / 118.006
O(21)-C(19)-C(20) / 120.295
O(21)-C(19)-C(18) / 121.293
C(20)-C(19)-C(18) / 118.401
H(45)-C(17)-C(18) / 121.109
H(45)-C(17)-C(16) / 118.38
C(18)-C(17)-C(16) / 120.511
Cu(28)-O(29)-S(30) / 113.671
N(2)-C(27)-C(22) / 120.677
N(2)-C(27)-C(26) / 122.838
C(22)-C(27)-C(26) / 116.433
Cu(28)-O(21)-C(19) / 107.416
C(10)-C(18)-C(19) / 118.778
C(10)-C(18)-C(17) / 120.802
C(19)-C(18)-C(17) / 120.416
H(40)-C(10)-N(9) / 117.246
H(40)-C(10)-C(18) / 116.276
N(9)-C(10)-C(18) / 126.435
H(39)-C(8)-H(38) / 109.049
H(39)-C(8)-H(37) / 109.522
H(39)-C(8)-N(1) / 110.722
H(38)-C(8)-H(37) / 103.858
H(38)-C(8)-N(1) / 112.558
H(37)-C(8)-N(1) / 110.895
O(6)-Cu(28)-N(9) / 89.787
O(6)-Cu(28)-O(29) / 112.139
O(6)-Cu(28)-O(21) / 121.044
N(9)-Cu(28)-O(29) / 112.957
N(9)-Cu(28)-O(21) / 103.312
O(29)-Cu(28)-O(21) / 114.282
C(27)-N(2)-C(3) / 131.183
C(27)-N(2)-N(1) / 127.6
C(3)-N(2)-N(1) / 98.163
Cu(28)-O(6)-C(3) / 108.432
H(36)-C(7)-H(35) / 109.968
H(36)-C(7)-H(34) / 108.18
H(36)-C(7)-C(5) / 110.527
H(35)-C(7)-H(34) / 104.299
H(35)-C(7)-C(5) / 110.996
H(34)-C(7)-C(5) / 112.665
C(8)-N(1)-C(5) / 115.344
C(8)-N(1)-N(2) / 128.249
C(5)-N(1)-N(2) / 115.738
Cu(28)-N(9)-C(4) / 110.278
Cu(28)-N(9)-C(10) / 113.413
C(4)-N(9)-C(10) / 127.177
C(7)-C(5)-N(1) / 129.205
C(7)-C(5)-C(4) / 125.754
N(1)-C(5)-C(4) / 104.83
N(9)-C(4)-C(5) / 140.176
N(9)-C(4)-C(3) / 116.68
C(5)-C(4)-C(3) / 103.138
O(6)-C(3)-C(4) / 103.811
O(6)-C(3)-N(2) / 139.656
C(4)-C(3)-N(2) / 116.235
Molecular structure with atomic numbering for complex (4).
Table S3. The selected geometric parameters for complex (5).
Bond lengths (Å) / Bond angles (o)C(26)-H(51) / 1.1
C(25)-H(50) / 1.103
C(24)-H(49) / 1.103
C(23)-H(48) / 1.103
C(22)-H(47) / 1.102
C(17)-H(46) / 1.104
C(16)-H(45) / 1.103
C(14)-H(44) / 1.103
C(13)-H(43) / 1.102
C(12)-H(42) / 1.103
C(10)-H(41) / 1.101
C(8)-H(40) / 1.114
C(8)-H(39) / 1.113
C(8)-H(38) / 1.112
C(7)-H(37) / 1.113
C(7)-H(36) / 1.113
C(7)-H(35) / 1.111
O(6)-V(33) / 1.878
N(9)-V(33) / 1.907
O(28)-V(33) / 1.869
O(21)-V(33) / 1.866
N(2)-C(27) / 1.278
C(27)-C(22) / 1.35
C(26)-C(27) / 1.349
C(25)-C(26) / 1.343
C(24)-C(25) / 1.34
C(23)-C(24) / 1.34
C(22)-C(23) / 1.342
C(4)-N(9) / 1.27
N(9)-C(10) / 1.27
C(10)-C(18) / 1.351
C(19)-O(21) / 1.376
C(15)-C(20) / 1.348
N(11)-C(20) / 1.27
C(19)-C(20) / 1.356
C(18)-C(19) / 1.354
C(17)-C(18) / 1.346
C(16)-C(17) / 1.339
C(15)-C(16) / 1.341
C(14)-C(15) / 1.345
C(13)-C(14) / 1.34
C(12)-C(13) / 1.34
N(11)-C(12) / 1.264
N(1)-C(8) / 1.485
C(5)-C(7) / 1.506
C(3)-O(6) / 1.225
N(1)-C(5) / 1.28
C(4)-C(5) / 1.345
C(3)-C(4) / 1.357
N(2)-C(3) / 1.271
N(1)-N(2) / 1.364
V(33)-O(34) / 1.608
O(28)-S(29) / 1.664
S(29)-O(32) / 1.681
S(29)-O(31) / 1.469
S(29)-O(30) / 1.469
/ O(28)-S(29)-O(32) / 106.508
O(28)-S(29)-O(31) / 117.82
O(28)-S(29)-O(30) / 118.193
O(32)-S(29)-O(31) / 91.059
O(32)-S(29)-O(30) / 91.449
O(31)-S(29)-O(30) / 120.432
H(50)-C(25)-C(26) / 120.126
H(50)-C(25)-C(24) / 119.52
C(26)-C(25)-C(24) / 120.354
H(49)-C(24)-C(25) / 120.573
H(49)-C(24)-C(23) / 120.556
C(25)-C(24)-C(23) / 118.866
H(48)-C(23)-C(24) / 119.748
H(48)-C(23)-C(22) / 120.201
C(24)-C(23)-C(22) / 120.044
H(51)-C(26)-C(27) / 122.332
H(51)-C(26)-C(25) / 115.508
C(27)-C(26)-C(25) / 122.144
H(47)-C(22)-C(27) / 121.038
H(47)-C(22)-C(23) / 116.454
C(27)-C(22)-C(23) / 122.48
H(45)-C(16)-C(17) / 119.177
H(45)-C(16)-C(15) / 121.143
C(17)-C(16)-C(15) / 119.68
H(44)-C(14)-C(15) / 121.931
H(44)-C(14)-C(13) / 119.571
C(15)-C(14)-C(13) / 118.498
H(43)-C(13)-C(14) / 121.377
H(43)-C(13)-C(12) / 121.317
C(14)-C(13)-C(12) / 117.306
H(42)-C(12)-C(13) / 119.993
H(42)-C(12)-N(11) / 116.327
C(13)-C(12)-N(11) / 123.679
C(20)-C(15)-C(16) / 119.412
C(20)-C(15)-C(14) / 119.6
C(16)-C(15)-C(14) / 120.987
C(20)-N(11)-C(12) / 120.365
C(15)-C(20)-N(11) / 120.548
C(15)-C(20)-C(19) / 121.668
N(11)-C(20)-C(19) / 117.784
O(21)-C(19)-C(20) / 118.467
O(21)-C(19)-C(18) / 123.601
C(20)-C(19)-C(18) / 117.926
H(46)-C(17)-C(18) / 121.299
H(46)-C(17)-C(16) / 117.626
C(18)-C(17)-C(16) / 121.076
V(33)-O(28)-S(29) / 120.97
N(2)-C(27)-C(22) / 119.545
N(2)-C(27)-C(26) / 124.328
C(22)-C(27)-C(26) / 116.081
V(33)-O(21)-C(19) / 120.897
C(10)-C(18)-C(19) / 120.474
C(10)-C(18)-C(17) / 119.29
C(19)-C(18)-C(17) / 120.224
H(41)-C(10)-N(9) / 116.149
H(41)-C(10)-C(18) / 115.595
N(9)-C(10)-C(18) / 128.241
H(40)-C(8)-H(39) / 109.131
H(40)-C(8)-H(38) / 109.317
H(40)-C(8)-N(1) / 110.875
H(39)-C(8)-H(38) / 104.056
H(39)-C(8)-N(1) / 112.182
H(38)-C(8)-N(1) / 111.04
O(6)-V(33)-N(9) / 79.534
O(6)-V(33)-O(28) / 141.094
O(6)-V(33)-O(21) / 131.947
O(6)-V(33)-O(34) / 89.435
N(9)-V(33)-O(28) / 92.274
N(9)-V(33)-O(21) / 88.487
N(9)-V(33)-O(34) / 168.959
O(28)-V(33)-O(21) / 85.154
O(28)-V(33)-O(34) / 96.684
O(21)-V(33)-O(34) / 98.663
C(27)-N(2)-C(3) / 131.813
C(27)-N(2)-N(1) / 124.689
C(3)-N(2)-N(1) / 100.373
V(33)-O(6)-C(3) / 109.626
H(37)-C(7)-H(36) / 110.177
H(37)-C(7)-H(35) / 107.63
H(37)-C(7)-C(5) / 110.601
H(36)-C(7)-H(35) / 104.494
H(36)-C(7)-C(5) / 110.828
H(35)-C(7)-C(5) / 112.904
C(8)-N(1)-C(5) / 115.637
C(8)-N(1)-N(2) / 128.813
C(5)-N(1)-N(2) / 114.867
V(33)-N(9)-C(4) / 105.493
V(33)-N(9)-C(10) / 118.573
C(4)-N(9)-C(10) / 126.085
C(7)-C(5)-N(1) / 129.382
C(7)-C(5)-C(4) / 126.931
N(1)-C(5)-C(4) / 103.523
N(9)-C(4)-C(5) / 139.727
N(9)-C(4)-C(3) / 113.986
C(5)-C(4)-C(3) / 106.254
O(6)-C(3)-C(4) / 116.022
O(6)-C(3)-N(2) / 132.006
C(4)-C(3)-N(2) / 111.972
Molecular structure with atomic numbering for complex (5).
8