# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1999915'
loop_
_audit_author_name
_audit_author_address
'lz cai'
; Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_audit_creation_date             2020-04-08
_chemical_formula_sum            'C18 H34 Dy Fe N6 O11'
_chemical_formula_weight         728.860
_refine_ls_R_factor_all          0.034
_cell_length_a                   11.029(3)
_cell_length_b                   11.296(3)
_cell_length_c                   14.213(4)
_cell_angle_alpha                67.409(14)
_cell_angle_beta                 69.755(16)
_cell_angle_gamma                64.550(15)
_cell_volume                     1441.0(7)
_cell_formula_units_Z            2
_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
Dy ? 1.200
Fe ? 1.200
O ? 1.200
H ? 1.200
N ? 1.200
C ? 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
Dy1 Dy 0.7889(0) 0.7817(0) 0.7225(0) 1.000 2 i ? d Uani 0.03069(9)
Fe1 Fe 1.0000 1.0000 1.0000 1.000 1 a ? d Uani 0.0315(2)
Fe2 Fe 0.5000 0.5000 0.5000 1.000 1 h ? d Uani 0.03055(19)
O1 O 0.6576(4) 0.6533(4) 0.7195(4) 1.000 2 i ? d Uani 0.0635(11)
O5W O 0.5639(4) 0.6485(7) 1.0440(3) 1.000 2 i ? d Uani 0.0837(16)
H5WA H 0.484(3) 0.678(9) 1.032(6) 1.000 2 i ? d Uiso 0.12600
H5WB H 0.549(8) 0.640(9) 1.1087(19) 1.000 2 i ? d Uiso 0.12600
O4 O 0.9325(4) 0.9338(4) 0.6443(3) 1.000 2 i ? d Uani 0.0650(11)
O4W O 0.7577(5) 0.7982(5) 0.4354(3) 1.000 2 i ? d Uani 0.0668(12)
H4WA H 0.691(5) 0.781(8) 0.433(5) 1.000 2 i ? d Uiso 0.10000
H4WB H 0.796(7) 0.823(8) 0.3713(17) 1.000 2 i ? d Uiso 0.10000
O3 O 0.6852(4) 1.0073(4) 0.7602(3) 1.000 2 i ? d Uani 0.0611(11)
O3W O 0.6863(4) 0.9313(4) 0.5804(3) 1.000 2 i ? d Uani 0.0492(9)
H3WA H 0.699(6) 0.904(5) 0.528(3) 1.000 2 i ? d Uiso 0.07400
H3WB H 0.628(5) 1.011(3) 0.567(4) 1.000 2 i ? d Uiso 0.07400
O2W O 0.7603(4) 0.7256(4) 0.8994(3) 1.000 2 i ? d Uani 0.0484(9)
H2WA H 0.694(4) 0.706(6) 0.9495(14) 1.000 2 i ? d Uiso 0.07300
H2WB H 0.806(4) 0.728(6) 0.9369(17) 1.000 2 i ? d Uiso 0.07300
O5 O 1.0244(3) 0.6809(4) 0.7539(3) 1.000 2 i ? d Uani 0.0557(10)
O6 O 0.8923(4) 0.5242(4) 0.7781(3) 1.000 2 i ? d Uani 0.0603(10)
O1W O 0.9218(3) 0.7112(4) 0.5715(3) 1.000 2 i ? d Uani 0.0457(8)
H1WA H 0.884(5) 0.734(6) 0.521(3) 1.000 2 i ? d Uiso 0.06900
H1WB H 0.997(3) 0.648(5) 0.558(4) 1.000 2 i ? d Uiso 0.06900
O2 O 0.5326(3) 0.8630(4) 0.7972(3) 1.000 2 i ? d Uani 0.0511(9)
N101 N 1.1159(5) 1.0980(6) 0.7640(4) 1.000 2 i ? d Uani 0.0605(13)
N102 N 1.2875(5) 0.7896(6) 1.0292(5) 1.000 2 i ? d Uani 0.0801(18)
N103 N 0.9067(7) 0.7966(6) 0.9723(4) 1.000 2 i ? d Uani 0.0760(16)
N21 N 0.1932(5) 0.5748(7) 0.5093(4) 1.000 2 i ? d Uani 0.0710(16)
N22 N 0.5628(5) 0.5846(5) 0.2589(3) 1.000 2 i ? d Uani 0.0557(12)
N23 N 0.5501(7) 0.2045(5) 0.5137(5) 1.000 2 i ? d Uani 0.0745(16)
C9 C 1.0734(7) 0.5423(8) 0.8162(6) 1.000 2 i ? d Uani 0.078(2)
H9A H 1.1731 0.5096 0.8025 1.000 2 i ? calc Uiso 0.09400
H9B H 1.0383 0.5384 0.8896 1.000 2 i ? calc Uiso 0.09400
C8 C 1.1175(7) 0.7527(10) 0.7144(7) 1.000 2 i ? d Uani 0.094(3)
H8A H 1.1323 0.7675 0.7718 1.000 2 i ? calc Uiso 0.11300
H8B H 1.2053 0.6979 0.6807 1.000 2 i ? calc Uiso 0.11300
C1 C 0.5113(7) 0.6888(9) 0.7658(8) 1.000 2 i ? d Uani 0.091(3)
H1A H 0.4672 0.6672 0.7293 1.000 2 i ? calc Uiso 0.10900
H1B H 0.4977 0.6350 0.8382 1.000 2 i ? calc Uiso 0.10900
C3 C 0.4643(6) 0.9991(7) 0.8096(6) 1.000 2 i ? d Uani 0.075(2)
H3A H 0.3822 1.0027 0.8649 1.000 2 i ? calc Uiso 0.09000
H3B H 0.4373 1.0634 0.7454 1.000 2 i ? calc Uiso 0.09000
C5 C 0.7605(9) 1.0954(8) 0.7293(8) 1.000 2 i ? d Uani 0.092(3)
H5A H 0.7012 1.1888 0.7054 1.000 2 i ? calc Uiso 0.11100
H5B H 0.7887 1.0884 0.7893 1.000 2 i ? calc Uiso 0.11100
C4 C 0.5585(8) 1.0345(7) 0.8351(6) 1.000 2 i ? d Uani 0.080(2)
H4A H 0.5209 1.1303 0.8329 1.000 2 i ? calc Uiso 0.09600
H4B H 0.5732 0.9806 0.9048 1.000 2 i ? calc Uiso 0.09600
C7 C 1.0695(8) 0.8774(9) 0.6433(11) 1.000 2 i ? d Uani 0.138(5)
H7A H 1.0957 0.9424 0.6537 1.000 2 i ? calc Uiso 0.16600
H7B H 1.1181 0.8673 0.5739 1.000 2 i ? calc Uiso 0.16600
C6 C 0.8728(10) 1.0671(8) 0.6528(10) 1.000 2 i ? d Uani 0.121(4)
H6A H 0.9423 1.0901 0.6620 1.000 2 i ? calc Uiso 0.14500
H6B H 0.8485 1.1274 0.5868 1.000 2 i ? calc Uiso 0.14500
C11 C 0.8394(11) 0.4519(8) 0.7498(12) 1.000 2 i ? d Uani 0.146(5)
H11A H 0.8941 0.4377 0.6825 1.000 2 i ? calc Uiso 0.17500
H11B H 0.8519 0.3627 0.8002 1.000 2 i ? calc Uiso 0.17500
C10 C 1.0302(11) 0.4578(9) 0.7927(10) 1.000 2 i ? d Uani 0.140(5)
H10A H 1.0362 0.3743 0.8493 1.000 2 i ? calc Uiso 0.16700
H10B H 1.0911 0.4336 0.7298 1.000 2 i ? calc Uiso 0.16700
C101 C 1.0722(5) 1.0602(5) 0.8510(4) 1.000 2 i ? d Uani 0.0403(10)
C102 C 1.1812(5) 0.8651(6) 1.0181(4) 1.000 2 i ? d Uani 0.0514(13)
C103 C 0.9447(6) 0.8695(6) 0.9816(4) 1.000 2 i ? d Uani 0.0475(12)
C2 C 0.4505(6) 0.8270(9) 0.7609(7) 1.000 2 i ? d Uani 0.085(2)
H2A H 0.3581 0.8450 0.8042 1.000 2 i ? calc Uiso 0.10200
H2B H 0.4445 0.8811 0.6896 1.000 2 i ? calc Uiso 0.10200
C12 C 0.7149(10) 0.5065(8) 0.7443(11) 1.000 2 i ? d Uani 0.137(5)
H12A H 0.6609 0.4698 0.8107 1.000 2 i ? calc Uiso 0.16500
H12B H 0.7037 0.4790 0.6919 1.000 2 i ? calc Uiso 0.16500
C21 C 0.3070(5) 0.5472(5) 0.5044(4) 1.000 2 i ? d Uani 0.0443(11)
C22 C 0.5405(5) 0.5527(5) 0.3472(4) 1.000 2 i ? d Uani 0.0382(10)
C23 C 0.5326(5) 0.3139(5) 0.5062(4) 1.000 2 i ? d Uani 0.0453(12)



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
Dy1 O2W . . 2.285(3) no
Dy1 O1W . . 2.350(3) no
Dy1 O3W . . 2.352(3) no
Dy1 O1 . . 2.469(4) no
Dy1 O5 . . 2.473(3) no
Dy1 O3 . . 2.491(4) no
Dy1 O4 . . 2.520(4) no
Dy1 O6 . . 2.529(4) no
Dy1 O2 . . 2.530(3) no
Fe1 C101 . 2_777 1.942(5) no
Fe1 C101 . . 1.942(5) no
Fe1 C103 . . 1.948(5) no
Fe1 C103 . 2_777 1.948(5) no
Fe1 C102 . . 1.954(5) no
Fe1 C102 . 2_777 1.954(5) no
Fe2 C21 . 2_666 1.943(5) no
Fe2 C21 . . 1.943(5) no
Fe2 C23 . 2_666 1.946(5) no
Fe2 C23 . . 1.946(5) no
Fe2 C22 . . 1.958(5) no
Fe2 C22 . 2_666 1.958(5) no
O1 C12 . . 1.441(9) no
O1 C1 . . 1.453(8) no
O5W H5WA . . 0.852(10) no
O5W H5WB . . 0.85(1) no
O4 C7 . . 1.362(9) no
O4 C6 . . 1.395(9) no
O4W H4WA . . 0.85(1) no
O4W H4WB . . 0.851(10) no
O3 C5 . . 1.413(9) no
O3 C4 . . 1.426(8) no
O3W H3WA . . 0.852(10) no
O3W H3WB . . 0.848(10) no
O2W H2WA . . 0.865(10) no
O2W H2WB . . 0.866(10) no
O5 C8 . . 1.412(9) no
O5 C9 . . 1.437(8) no
O6 C11 . . 1.411(9) no
O6 C10 . . 1.427(10) no
O1W H1WA . . 0.848(10) no
O1W H1WB . . 0.85(1) no
O2 C2 . . 1.432(8) no
O2 C3 . . 1.443(7) no
N101 C101 . . 1.142(6) no
N102 C102 . . 1.137(7) no
N103 C103 . . 1.135(7) no
N21 C21 . . 1.139(7) no
N22 C22 . . 1.132(6) no
N23 C23 . . 1.132(7) no
C9 C10 . . 1.412(13) no
C9 H9A . . 0.9700 no
C9 H9B . . 0.9700 no
C8 C7 . . 1.386(12) no
C8 H8A . . 0.9700 no
C8 H8B . . 0.9700 no
C1 C2 . . 1.393(11) no
C1 H1A . . 0.9700 no
C1 H1B . . 0.9700 no
C3 C4 . . 1.45(1) no
C3 H3A . . 0.9700 no
C3 H3B . . 0.9700 no
C5 C6 . . 1.347(12) no
C5 H5A . . 0.9700 no
C5 H5B . . 0.9700 no
C4 H4A . . 0.9700 no
C4 H4B . . 0.9700 no
C7 H7A . . 0.9700 no
C7 H7B . . 0.9700 no
C6 H6A . . 0.9700 no
C6 H6B . . 0.9700 no
C11 C12 . . 1.258(12) no
C11 H11A . . 0.9700 no
C11 H11B . . 0.9700 no
C10 H10A . . 0.9700 no
C10 H10B . . 0.9700 no
C2 H2A . . 0.9700 no
C2 H2B . . 0.9700 no
C12 H12A . . 0.9700 no
C12 H12B . . 0.9700 no
H2WB N103 . . 1.8743(671) no
H2WA N103 . . 3.0822(644) 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
O2W Dy1 O1W . . . 144.69(14) no
O2W Dy1 O3W . . . 144.09(13) no
O1W Dy1 O3W . . . 70.76(12) no
O2W Dy1 O1 . . . 98.01(15) no
O1W Dy1 O1 . . . 80.37(14) no
O3W Dy1 O1 . . . 79.53(15) no
O2W Dy1 O5 . . . 74.87(13) no
O1W Dy1 O5 . . . 77.59(13) no
O3W Dy1 O5 . . . 135.45(14) no
O1 Dy1 O5 . . . 125.33(14) no
O2W Dy1 O3 . . . 76.43(15) no
O1W Dy1 O3 . . . 133.15(14) no
O3W Dy1 O3 . . . 76.09(14) no
O1 Dy1 O3 . . . 124.98(14) no
O5 Dy1 O3 . . . 106.23(15) no
O2W Dy1 O4 . . . 106.32(14) no
O1W Dy1 O4 . . . 79.68(14) no
O3W Dy1 O4 . . . 80.84(15) no
O1 Dy1 O4 . . . 155.67(16) no
O5 Dy1 O4 . . . 62.99(14) no
O3 Dy1 O4 . . . 62.89(14) no
O2W Dy1 O6 . . . 75.38(14) no
O1W Dy1 O6 . . . 72.55(14) no
O3W Dy1 O6 . . . 130.92(13) no
O1 Dy1 O6 . . . 63.06(14) no
O5 Dy1 O6 . . . 62.73(14) no
O3 Dy1 O6 . . . 151.59(14) no
O4 Dy1 O6 . . . 122.79(14) no
O2W Dy1 O2 . . . 73.13(13) no
O1W Dy1 O2 . . . 132.95(12) no
O3W Dy1 O2 . . . 73.96(13) no
O1 Dy1 O2 . . . 63.28(12) no
O5 Dy1 O2 . . . 147.82(13) no
O3 Dy1 O2 . . . 62.83(13) no
O4 Dy1 O2 . . . 123.98(14) no
O6 Dy1 O2 . . . 111.39(14) no
C101 Fe1 C101 2_777 . . 180.00 no
C101 Fe1 C103 2_777 . . 88.3(2) no
C101 Fe1 C103 . . . 91.7(2) no
C101 Fe1 C103 2_777 . 2_777 91.7(2) no
C101 Fe1 C103 . . 2_777 88.3(2) no
C103 Fe1 C103 . . 2_777 180.00 no
C101 Fe1 C102 2_777 . . 89.8(2) no
C101 Fe1 C102 . . . 90.2(2) no
C103 Fe1 C102 . . . 92.0(2) no
C103 Fe1 C102 2_777 . . 88.0(2) no
C101 Fe1 C102 2_777 . 2_777 90.2(2) no
C101 Fe1 C102 . . 2_777 89.8(2) no
C103 Fe1 C102 . . 2_777 88.0(2) no
C103 Fe1 C102 2_777 . 2_777 92.0(2) no
C102 Fe1 C102 . . 2_777 180.00 no
C21 Fe2 C21 2_666 . . 180.00 no
C21 Fe2 C23 2_666 . 2_666 89.5(2) no
C21 Fe2 C23 . . 2_666 90.5(2) no
C21 Fe2 C23 2_666 . . 90.5(2) no
C21 Fe2 C23 . . . 89.5(2) no
C23 Fe2 C23 2_666 . . 180.00 no
C21 Fe2 C22 2_666 . . 89.5(2) no
C21 Fe2 C22 . . . 90.5(2) no
C23 Fe2 C22 2_666 . . 88.8(2) no
C23 Fe2 C22 . . . 91.2(2) no
C21 Fe2 C22 2_666 . 2_666 90.5(2) no
C21 Fe2 C22 . . 2_666 89.5(2) no
C23 Fe2 C22 2_666 . 2_666 91.2(2) no
C23 Fe2 C22 . . 2_666 88.8(2) no
C22 Fe2 C22 . . 2_666 180.00 no
C12 O1 C1 . . . 107.0(6) no
C12 O1 Dy1 . . . 119.6(4) no
C1 O1 Dy1 . . . 120.2(3) no
H5WA O5W H5WB . . . 104.(2) no
C7 O4 C6 . . . 113.9(6) no
C7 O4 Dy1 . . . 119.1(4) no
C6 O4 Dy1 . . . 119.0(4) no
H4WA O4W H4WB . . . 103.(2) no
C5 O3 C4 . . . 117.7(5) no
C5 O3 Dy1 . . . 122.2(4) no
C4 O3 Dy1 . . . 118.5(3) no
Dy1 O3W H3WA . . . 120.(4) no
Dy1 O3W H3WB . . . 135.(4) no
H3WA O3W H3WB . . . 104.(2) no
Dy1 O2W H2WA . . . 130.7(18) no
Dy1 O2W H2WB . . . 131.1(18) no
H2WA O2W H2WB . . . 97.8(18) no
C8 O5 C9 . . . 116.1(5) no
C8 O5 Dy1 . . . 123.6(4) no
C9 O5 Dy1 . . . 120.3(4) no
C11 O6 C10 . . . 116.8(7) no
C11 O6 Dy1 . . . 116.7(4) no
C10 O6 Dy1 . . . 120.8(5) no
Dy1 O1W H1WA . . . 119.(4) no
Dy1 O1W H1WB . . . 135.(4) no
H1WA O1W H1WB . . . 104.(2) no
C2 O2 C3 . . . 111.3(5) no
C2 O2 Dy1 . . . 116.2(3) no
C3 O2 Dy1 . . . 119.6(4) no
C10 C9 O5 . . . 110.5(6) no
C10 C9 H9A . . . 109.60 no
O5 C9 H9A . . . 109.60 no
C10 C9 H9B . . . 109.60 no
O5 C9 H9B . . . 109.60 no
H9A C9 H9B . . . 108.10 no
C7 C8 O5 . . . 111.9(6) no
C7 C8 H8A . . . 109.20 no
O5 C8 H8A . . . 109.20 no
C7 C8 H8B . . . 109.20 no
O5 C8 H8B . . . 109.20 no
H8A C8 H8B . . . 107.90 no
C2 C1 O1 . . . 111.3(6) no
C2 C1 H1A . . . 109.40 no
O1 C1 H1A . . . 109.40 no
C2 C1 H1B . . . 109.40 no
O1 C1 H1B . . . 109.40 no
H1A C1 H1B . . . 108.00 no
O2 C3 C4 . . . 108.5(5) no
O2 C3 H3A . . . 110.00 no
C4 C3 H3A . . . 110.00 no
O2 C3 H3B . . . 110.00 no
C4 C3 H3B . . . 110.00 no
H3A C3 H3B . . . 108.40 no
C6 C5 O3 . . . 112.9(6) no
C6 C5 H5A . . . 109.00 no
O3 C5 H5A . . . 109.00 no
C6 C5 H5B . . . 109.00 no
O3 C5 H5B . . . 109.00 no
H5A C5 H5B . . . 107.80 no
O3 C4 C3 . . . 107.8(5) no
O3 C4 H4A . . . 110.10 no
C3 C4 H4A . . . 110.10 no
O3 C4 H4B . . . 110.10 no
C3 C4 H4B . . . 110.10 no
H4A C4 H4B . . . 108.50 no
O4 C7 C8 . . . 118.8(7) no
O4 C7 H7A . . . 107.60 no
C8 C7 H7A . . . 107.60 no
O4 C7 H7B . . . 107.60 no
C8 C7 H7B . . . 107.60 no
H7A C7 H7B . . . 107.00 no
C5 C6 O4 . . . 118.0(7) no
C5 C6 H6A . . . 107.80 no
O4 C6 H6A . . . 107.80 no
C5 C6 H6B . . . 107.80 no
O4 C6 H6B . . . 107.80 no
H6A C6 H6B . . . 107.20 no
C12 C11 O6 . . . 116.6(8) no
C12 C11 H11A . . . 108.20 no
O6 C11 H11A . . . 108.20 no
C12 C11 H11B . . . 108.20 no
O6 C11 H11B . . . 108.20 no
H11A C11 H11B . . . 107.30 no
C9 C10 O6 . . . 111.5(8) no
C9 C10 H10A . . . 109.30 no
O6 C10 H10A . . . 109.30 no
C9 C10 H10B . . . 109.30 no
O6 C10 H10B . . . 109.30 no
H10A C10 H10B . . . 108.00 no
N101 C101 Fe1 . . . 178.0(5) no
N102 C102 Fe1 . . . 177.8(6) no
N103 C103 Fe1 . . . 177.0(6) no
C1 C2 O2 . . . 108.7(6) no
C1 C2 H2A . . . 110.00 no
O2 C2 H2A . . . 110.00 no
C1 C2 H2B . . . 110.00 no
O2 C2 H2B . . . 110.00 no
H2A C2 H2B . . . 108.30 no
C11 C12 O1 . . . 117.0(7) no
C11 C12 H12A . . . 108.10 no
O1 C12 H12A . . . 108.10 no
C11 C12 H12B . . . 108.10 no
O1 C12 H12B . . . 108.10 no
H12A C12 H12B . . . 107.30 no
N21 C21 Fe2 . . . 178.5(5) no
N22 C22 Fe2 . . . 179.2(5) no
N23 C23 Fe2 . . . 177.5(5) no
H2WB O2W N103 . . . 16.13(251) no
O1W H1WB N21 . . 1_655 153.84(466) no
N22 H9A C9 2_766 . . 171.15(54) no
N103 H10A C10 2_767 . . 155.45(70) no
O3W H3WB N23 . . 1_565 161.26(345) no
H3WB N23 C23 1_545 . . 153.80(115) no
_exptl_crystal_colour            green
_diffrn_ambient_temperature      RT
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_preparation       'Magnetic properties'
