# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1882332'
_audit_update_record             
;
2018-11-30 deposited with the CCDC.	2020-11-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_audit_creation_date             2018-07-13
_chemical_formula_sum            'C36 H36 N14 Ni O6'
_chemical_formula_weight         819.500
_refine_ls_R_factor_all          0.133
_cell_length_a                   9.3301(11)
_cell_length_b                   9.7106(10)
_cell_length_c                   12.7384(12)
_cell_angle_alpha                68.712(3)
_cell_angle_beta                 69.729(3)
_cell_angle_gamma                64.134(4)
_cell_volume                     943.0(2)
_cell_formula_units_Z            1
_symmetry_int_tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_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

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
C ? 1.200
H ? 1.200
N ? 1.200
Ni ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
C1 C 0.8175(6) 0.4916(5) 0.1555(3) 1.000 2 i ? d Uani 0.0181(11)
C2 C 0.9468(6) 0.3525(5) 0.1360(3) 1.000 2 i ? d Uani 0.0192(11)
H2 H 0.9261 0.2726 0.1237 1.000 2 i ? calc Uiso 0.02300
C3 C 1.1042(6) 0.3300(5) 0.1344(3) 1.000 2 i ? d Uani 0.0165(11)
C4 C 1.1346(6) 0.4474(5) 0.1519(3) 1.000 2 i ? d Uani 0.0176(11)
H4 H 1.2427 0.4322 0.1511 1.000 2 i ? calc Uiso 0.02100
C5 C 1.0072(6) 0.5870(5) 0.1707(3) 1.000 2 i ? d Uani 0.0180(11)
C6 C 0.8495(6) 0.6071(5) 0.1726(3) 1.000 2 i ? d Uani 0.0158(11)
H6 H 0.7622 0.7019 0.1859 1.000 2 i ? calc Uiso 0.01900
C7 C 0.6480(6) 0.5123(6) 0.1577(4) 1.000 2 i ? d Uani 0.0241(12)
H7A H 0.5803 0.6262 0.1438 1.000 2 i ? calc Uiso 0.02900
H7B H 0.6518 0.4733 0.0946 1.000 2 i ? calc Uiso 0.02900
C8 C 0.5955(6) 0.2722(5) 0.2988(3) 1.000 2 i ? d Uani 0.0184(11)
H8 H 0.6621 0.2035 0.2492 1.000 2 i ? calc Uiso 0.02200
C9 C 0.4703(6) 0.4853(6) 0.3616(4) 1.000 2 i ? d Uani 0.0245(12)
H9 H 0.4318 0.5913 0.3667 1.000 2 i ? calc Uiso 0.02900
C10 C 0.4356(6) 0.3622(6) 0.4452(4) 1.000 2 i ? d Uani 0.0254(12)
H10 H 0.3668 0.3684 0.5197 1.000 2 i ? calc Uiso 0.03100
C11 C 1.2424(6) 0.1773(5) 0.1163(3) 1.000 2 i ? d Uani 0.0191(11)
H11A H 1.2078 0.1207 0.0844 1.000 2 i ? calc Uiso 0.02300
H11B H 1.3380 0.2010 0.0599 1.000 2 i ? calc Uiso 0.02300
C12 C 1.3953(6) 0.0839(5) 0.2700(3) 1.000 2 i ? d Uani 0.0176(11)
H12 H 1.4626 0.1458 0.2290 1.000 2 i ? calc Uiso 0.02100
C13 C 1.2132(7) -0.0224(6) 0.3111(4) 1.000 2 i ? d Uani 0.0276(13)
H13 H 1.1304 -0.0503 0.3064 1.000 2 i ? calc Uiso 0.03300
C14 C 1.2812(6) -0.0717(6) 0.4031(4) 1.000 2 i ? d Uani 0.0242(12)
H14 H 1.2533 -0.1419 0.4746 1.000 2 i ? calc Uiso 0.02900
C15 C 1.0438(6) 0.7172(5) 0.1837(3) 1.000 2 i ? d Uani 0.0192(11)
H15A H 1.1619 0.6805 0.1807 1.000 2 i ? calc Uiso 0.02300
H15B H 1.0184 0.8109 0.1180 1.000 2 i ? calc Uiso 0.02300
C16 C 0.7987(6) 0.8717(5) 0.3102(4) 1.000 2 i ? d Uani 0.0187(11)
H16 H 0.7396 0.9357 0.2513 1.000 2 i ? calc Uiso 0.02200
C17 C 0.9928(6) 0.6953(6) 0.3968(4) 1.000 2 i ? d Uani 0.0239(12)
H17 H 1.0923 0.6132 0.4121 1.000 2 i ? calc Uiso 0.02900
C18 C 0.8666(6) 0.7682(6) 0.4736(4) 1.000 2 i ? d Uani 0.0212(11)
H18 H 0.8636 0.7463 0.5532 1.000 2 i ? calc Uiso 0.02500
N2 N 0.5151(5) 0.2267(4) 0.4058(3) 1.000 2 i ? d Uani 0.0178(9)
N3 N 0.5714(5) 0.4265(4) 0.2690(3) 1.000 2 i ? d Uani 0.0191(9)
N4 N 1.3959(5) -0.0052(4) 0.3776(3) 1.000 2 i ? d Uani 0.0186(9)
N5 N 1.2887(5) 0.0760(4) 0.2265(3) 1.000 2 i ? d Uani 0.0189(9)
N6 N 0.7424(5) 0.8794(4) 0.4193(3) 1.000 2 i ? d Uani 0.0174(9)
N7 N 0.9490(5) 0.7629(4) 0.2926(3) 1.000 2 i ? d Uani 0.0172(9)
Ni1 Ni 0.5000 0.0000 0.5000 1.000 1 f ? d Uani 0.0144(3)
N1 N 0.669(2) 0.1583(15) 0.0052(13) 0.499(3) 2 i ? d Uani 0.019(3)
O1 O 0.654(4) 0.162(2) -0.0909(15) 0.499(3) 2 i ? d Uani 0.026(4)
O2 O 0.586(2) 0.2757(14) 0.0458(16) 0.499(3) 2 i ? d Uani 0.031(3)
O3 O 0.7677(13) 0.0393(11) 0.0549(10) 0.499(3) 2 i ? d Uani 0.037(3)
N1A N 0.685(5) 0.137(3) 0.011(3) 0.157(3) 2 i ? d Uani 0.028(5)
O1A O 0.664(13) 0.177(5) -0.089(4) 0.157(3) 2 i ? d Uani 0.026(6)
O2A O 0.665(4) 0.240(3) 0.057(2) 0.157(3) 2 i ? d Uani 0.033(5)
O3A O 0.732(4) -0.005(3) 0.063(3) 0.157(3) 2 i ? d Uani 0.029(6)
N1Z N 0.669(3) 0.183(2) 0.0174(17) 0.344(3) 2 i ? d Uani 0.021(4)
O1Z O 0.651(3) 0.140(3) -0.0572(15) 0.344(3) 2 i ? d Uani 0.037(4)
O2Z O 0.573(3) 0.315(2) 0.037(2) 0.344(3) 2 i ? d Uani 0.036(4)
O3Z O 0.7792(18) 0.1003(15) 0.0703(11) 0.344(3) 2 i ? d Uani 0.036(4)



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 . . 1.382(6) no
C1 C2 . . 1.398(6) no
C1 C7 . . 1.496(6) no
C2 C3 . . 1.381(6) no
C2 H2 . . 0.9500 no
C3 C4 . . 1.394(6) no
C3 C11 . . 1.513(6) no
C4 C5 . . 1.393(6) no
C4 H4 . . 0.9500 no
C5 C6 . . 1.390(6) no
C5 C15 . . 1.520(6) no
C6 H6 . . 0.9500 no
C7 N3 . . 1.474(5) no
C7 H7A . . 0.9900 no
C7 H7B . . 0.9900 no
C8 N2 . . 1.326(5) no
C8 N3 . . 1.339(5) no
C8 H8 . . 0.9500 no
C9 C10 . . 1.357(6) no
C9 N3 . . 1.363(5) no
C9 H9 . . 0.9500 no
C10 N2 . . 1.380(6) no
C10 H10 . . 0.9500 no
C11 N5 . . 1.474(5) no
C11 H11A . . 0.9900 no
C11 H11B . . 0.9900 no
C12 N4 . . 1.329(5) no
C12 N5 . . 1.334(6) no
C12 H12 . . 0.9500 no
C13 C14 . . 1.359(6) no
C13 N5 . . 1.372(5) no
C13 H13 . . 0.9500 no
C14 N4 . . 1.370(6) no
C14 H14 . . 0.9500 no
C15 N7 . . 1.470(5) no
C15 H15A . . 0.9900 no
C15 H15B . . 0.9900 no
C16 N6 . . 1.321(5) no
C16 N7 . . 1.340(6) no
C16 H16 . . 0.9500 no
C17 C18 . . 1.350(6) no
C17 N7 . . 1.366(5) no
C17 H17 . . 0.9500 no
C18 N6 . . 1.382(6) no
C18 H18 . . 0.9500 no
N2 Ni1 . . 2.131(3) no
N4 Ni1 . 1_655 2.127(4) no
N6 Ni1 . 1_565 2.120(4) no
Ni1 N6 . 2_666 2.120(4) no
Ni1 N6 . 1_545 2.120(4) no
Ni1 N4 . 2_756 2.127(4) no
Ni1 N4 . 1_455 2.127(4) no
Ni1 N2 . 2_656 2.131(3) no
N1 O3 . . 1.235(10) no
N1 O2 . . 1.244(10) no
N1 O1 . . 1.267(10) no
N1A O3A . . 1.243(13) no
N1A O2A . . 1.243(13) no
N1A O1A . . 1.254(13) no
N1Z O3Z . . 1.237(12) no
N1Z O1Z . . 1.250(12) no
N1Z O2Z . . 1.254(12) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . . 119.1(5) no
C6 C1 C7 . . . 121.4(4) no
C2 C1 C7 . . . 119.5(4) no
C3 C2 C1 . . . 120.7(4) no
C3 C2 H2 . . . 119.70 no
C1 C2 H2 . . . 119.70 no
C2 C3 C4 . . . 119.6(4) no
C2 C3 C11 . . . 120.2(4) no
C4 C3 C11 . . . 120.1(4) no
C5 C4 C3 . . . 120.3(5) no
C5 C4 H4 . . . 119.90 no
C3 C4 H4 . . . 119.90 no
C6 C5 C4 . . . 119.3(4) no
C6 C5 C15 . . . 121.1(4) no
C4 C5 C15 . . . 119.6(4) no
C1 C6 C5 . . . 121.1(4) no
C1 C6 H6 . . . 119.50 no
C5 C6 H6 . . . 119.50 no
N3 C7 C1 . . . 112.0(4) no
N3 C7 H7A . . . 109.20 no
C1 C7 H7A . . . 109.20 no
N3 C7 H7B . . . 109.20 no
C1 C7 H7B . . . 109.20 no
H7A C7 H7B . . . 107.90 no
N2 C8 N3 . . . 111.9(4) no
N2 C8 H8 . . . 124.00 no
N3 C8 H8 . . . 124.00 no
C10 C9 N3 . . . 106.3(4) no
C10 C9 H9 . . . 126.90 no
N3 C9 H9 . . . 126.90 no
C9 C10 N2 . . . 109.9(4) no
C9 C10 H10 . . . 125.10 no
N2 C10 H10 . . . 125.10 no
N5 C11 C3 . . . 110.4(3) no
N5 C11 H11A . . . 109.60 no
C3 C11 H11A . . . 109.60 no
N5 C11 H11B . . . 109.60 no
C3 C11 H11B . . . 109.60 no
H11A C11 H11B . . . 108.10 no
N4 C12 N5 . . . 111.9(4) no
N4 C12 H12 . . . 124.10 no
N5 C12 H12 . . . 124.10 no
C14 C13 N5 . . . 106.0(4) no
C14 C13 H13 . . . 127.00 no
N5 C13 H13 . . . 127.00 no
C13 C14 N4 . . . 110.0(4) no
C13 C14 H14 . . . 125.00 no
N4 C14 H14 . . . 125.00 no
N7 C15 C5 . . . 112.2(3) no
N7 C15 H15A . . . 109.20 no
C5 C15 H15A . . . 109.20 no
N7 C15 H15B . . . 109.20 no
C5 C15 H15B . . . 109.20 no
H15A C15 H15B . . . 107.90 no
N6 C16 N7 . . . 112.0(4) no
N6 C16 H16 . . . 124.00 no
N7 C16 H16 . . . 124.00 no
C18 C17 N7 . . . 106.4(4) no
C18 C17 H17 . . . 126.80 no
N7 C17 H17 . . . 126.80 no
C17 C18 N6 . . . 109.9(4) no
C17 C18 H18 . . . 125.10 no
N6 C18 H18 . . . 125.10 no
C8 N2 C10 . . . 104.6(4) no
C8 N2 Ni1 . . . 129.6(3) no
C10 N2 Ni1 . . . 125.8(3) no
C8 N3 C9 . . . 107.3(3) no
C8 N3 C7 . . . 125.3(4) no
C9 N3 C7 . . . 127.3(4) no
C12 N4 C14 . . . 104.9(4) no
C12 N4 Ni1 . . 1_655 127.8(3) no
C14 N4 Ni1 . . 1_655 125.4(3) no
C12 N5 C13 . . . 107.2(4) no
C12 N5 C11 . . . 125.0(4) no
C13 N5 C11 . . . 127.0(4) no
C16 N6 C18 . . . 104.7(4) no
C16 N6 Ni1 . . 1_565 127.5(3) no
C18 N6 Ni1 . . 1_565 126.8(3) no
C16 N7 C17 . . . 107.0(4) no
C16 N7 C15 . . . 126.3(4) no
C17 N7 C15 . . . 126.5(4) no
N6 Ni1 N6 2_666 . 1_545 180.00 no
N6 Ni1 N4 2_666 . 2_756 93.56(14) no
N6 Ni1 N4 1_545 . 2_756 86.44(14) no
N6 Ni1 N4 2_666 . 1_455 86.44(14) no
N6 Ni1 N4 1_545 . 1_455 93.56(14) no
N4 Ni1 N4 2_756 . 1_455 180.00 no
N6 Ni1 N2 2_666 . . 87.13(13) no
N6 Ni1 N2 1_545 . . 92.87(13) no
N4 Ni1 N2 2_756 . . 87.36(13) no
N4 Ni1 N2 1_455 . . 92.64(13) no
N6 Ni1 N2 2_666 . 2_656 92.87(13) no
N6 Ni1 N2 1_545 . 2_656 87.13(13) no
N4 Ni1 N2 2_756 . 2_656 92.64(13) no
N4 Ni1 N2 1_455 . 2_656 87.36(13) no
N2 Ni1 N2 . . 2_656 180.00 no
O3 N1 O2 . . . 122.1(11) no
O3 N1 O1 . . . 119.2(10) no
O2 N1 O1 . . . 118.7(10) no
O3A N1A O2A . . . 120.3(14) no
O3A N1A O1A . . . 119.7(14) no
O2A N1A O1A . . . 119.9(14) no
O3Z N1Z O1Z . . . 121.5(13) no
O3Z N1Z O2Z . . . 120.0(13) no
O1Z N1Z O2Z . . . 118.5(13) no
