# Electronic Supplementary Material (ESI) for Biomaterials Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_mo_211227a_a
_database_code_depnum_ccdc_archive 'CCDC 2204467'
loop_
_audit_author_name
_audit_author_address
'Zi-Jian Yao'
;Shanghai Institute of Technology
China
;
_audit_update_record             
;
2022-08-31 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_audit_creation_date             2022-06-22
_chemical_formula_sum            'C21.50 H28 Cl2 F6 Ir N2 P S'
_chemical_formula_weight         754.590
_refine_ls_R_factor_all          0.032
_cell_length_a                   10.4788(3)
_cell_length_b                   12.8164(4)
_cell_length_c                   19.1614(6)
_cell_angle_alpha                90.000
_cell_angle_beta                 92.181(1)
_cell_angle_gamma                90.000
_cell_volume                     2571.5(1)
_cell_formula_units_Z            4
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_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

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Ir ? 1.200
S ? 1.200
Cl ? 1.200
P ? 1.200
F ? 1.200
N ? 1.200
C ? 1.200
H ? 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
Ir1 Ir 0.2875(0) 0.1377(0) 0.2284(0) 1.000 4 e ? d Uani 0.01688(4)
S1 S 0.2335(1) 0.1405(1) 0.3459(0) 1.000 4 e ? d Uani 0.02389(16)
Cl1 Cl 0.3332(1) 0.3197(1) 0.2251(0) 1.000 4 e ? d Uani 0.03183(18)
P1 P 0.3120(1) 0.7892(1) 0.481() 1.000 4 e ? d Uani 0.0339(2)
F1 F 0.3529(3) 0.9022(2) 0.5064(1) 1.000 4 e ? d Uani 0.0672(8)
F4 F 0.4438(3) 0.7848(3) 0.4447(2) 1.000 4 e ? d Uani 0.1142(13)
F5 F 0.2535(4) 0.8386(3) 0.4118(2) 1.000 4 e ? d Uani 0.1027(13)
F2 F 0.2847(16) 0.6773(8) 0.4497(9) 0.69(4) 4 e ? d Uani 0.078(3)
F3 F 0.1723(8) 0.7971(7) 0.5042(11) 0.69(4) 4 e ? d Uani 0.089(3)
F6 F 0.3634(18) 0.7467(11) 0.5530(5) 0.69(4) 4 e ? d Uani 0.090(4)
F2' F 0.247(3) 0.6772(18) 0.4704(18) 0.31(4) 4 e ? d Uani 0.071(6)
F3' F 0.212(4) 0.7994(13) 0.542(2) 0.31(4) 4 e ? d Uani 0.087(9)
F6' F 0.408(3) 0.7299(18) 0.5329(18) 0.31(4) 4 e ? d Uani 0.084(7)
N1 N 0.4808(3) 0.1208(2) 0.2562(1) 1.000 4 e ? d Uani 0.0253(6)
N2 N 0.5321(3) 0.0704(2) 0.3129(1) 1.000 4 e ? d Uani 0.0276(6)
C1 C 0.6600(3) 0.0701(3) 0.3108(2) 1.000 4 e ? d Uani 0.0410(9)
H1 H 0.7177 0.0400 0.3446 1.000 4 e ? calc Uiso 0.04900
C2 C 0.6919(4) 0.1210(3) 0.2511(2) 1.000 4 e ? d Uani 0.0442(10)
H2 H 0.7755 0.1325 0.2351 1.000 4 e ? calc Uiso 0.05300
C3 C 0.5792(3) 0.1520(3) 0.2191(2) 1.000 4 e ? d Uani 0.0343(8)
H3 H 0.5719 0.1901 0.1767 1.000 4 e ? calc Uiso 0.04100
C4 C 0.4531(4) 0.0268(3) 0.3664(2) 1.000 4 e ? d Uani 0.0341(8)
H4A H 0.5083 -0.0080 0.4024 1.000 4 e ? calc Uiso 0.04100
H4B H 0.3953 -0.0264 0.3451 1.000 4 e ? calc Uiso 0.04100
C5 C 0.3746(4) 0.1101(3) 0.4005(2) 1.000 4 e ? d Uani 0.0361(8)
H5A H 0.4268 0.1738 0.4076 1.000 4 e ? calc Uiso 0.04300
H5B H 0.3484 0.0853 0.4467 1.000 4 e ? calc Uiso 0.04300
C6 C 0.1875(3) 0.2653(2) 0.3774(2) 1.000 4 e ? d Uani 0.0235(6)
C7 C 0.0604(3) 0.2769(3) 0.3934(2) 1.000 4 e ? d Uani 0.0264(7)
H7 H 0.0026 0.2202 0.3872 1.000 4 e ? calc Uiso 0.03200
C8 C 0.0181(3) 0.3716(3) 0.4186(2) 1.000 4 e ? d Uani 0.0337(8)
H8 H -0.0688 0.3798 0.4299 1.000 4 e ? calc Uiso 0.04000
C9 C 0.1014(4) 0.4538(3) 0.4272(2) 1.000 4 e ? d Uani 0.0330(8)
H9 H 0.0718 0.5187 0.4443 1.000 4 e ? calc Uiso 0.04000
C10 C 0.2288(4) 0.4423(3) 0.4111(2) 1.000 4 e ? d Uani 0.0325(8)
H10 H 0.2862 0.4993 0.4172 1.000 4 e ? calc Uiso 0.03900
C11 C 0.2724(3) 0.3474(2) 0.3861(2) 1.000 4 e ? d Uani 0.0281(7)
H11 H 0.3594 0.3390 0.3751 1.000 4 e ? calc Uiso 0.03400
C12 C 0.2382(3) -0.0131(2) 0.1845(2) 1.000 4 e ? d Uani 0.0251(7)
C13 C 0.1233(3) 0.0384(2) 0.2036(2) 1.000 4 e ? d Uani 0.0223(6)
C14 C 0.1134(3) 0.1352(2) 0.1655(2) 1.000 4 e ? d Uani 0.0237(6)
C15 C 0.2187(3) 0.1378(2) 0.1188(2) 1.000 4 e ? d Uani 0.0261(7)
C16 C 0.2951(3) 0.0478(2) 0.1305(2) 1.000 4 e ? d Uani 0.0254(7)
C17 C 0.2829(4) -0.1193(2) 0.2089(2) 1.000 4 e ? d Uani 0.0381(9)
H17A H 0.2461 -0.1353 0.2539 1.000 4 e ? calc Uiso 0.05700
H17B H 0.3763 -0.1196 0.2142 1.000 4 e ? calc Uiso 0.05700
H17C H 0.2555 -0.1719 0.1744 1.000 4 e ? calc Uiso 0.05700
C18 C 0.0296(3) -0.0013(3) 0.2537(2) 1.000 4 e ? d Uani 0.0342(8)
H18A H -0.0110 0.0577 0.2766 1.000 4 e ? calc Uiso 0.05100
H18B H 0.0738 -0.0450 0.2889 1.000 4 e ? calc Uiso 0.05100
H18C H -0.0358 -0.0428 0.2284 1.000 4 e ? calc Uiso 0.05100
C19 C 0.0076(3) 0.2133(3) 0.1671(2) 1.000 4 e ? d Uani 0.0373(8)
H19A H -0.0605 0.1933 0.1333 1.000 4 e ? calc Uiso 0.05600
H19B H 0.0404 0.2824 0.1550 1.000 4 e ? calc Uiso 0.05600
H19C H -0.0263 0.2155 0.2140 1.000 4 e ? calc Uiso 0.05600
C20 C 0.2417(4) 0.2232(3) 0.0675(2) 1.000 4 e ? d Uani 0.0353(8)
H20A H 0.3268 0.2149 0.0487 1.000 4 e ? calc Uiso 0.05300
H20B H 0.2364 0.2910 0.0909 1.000 4 e ? calc Uiso 0.05300
H20C H 0.1771 0.2197 0.0292 1.000 4 e ? calc Uiso 0.05300
C21 C 0.4122(4) 0.0174(3) 0.0935(2) 1.000 4 e ? d Uani 0.0416(9)
H21A H 0.3896 -0.0335 0.0569 1.000 4 e ? calc Uiso 0.06200
H21B H 0.4745 -0.0135 0.1268 1.000 4 e ? calc Uiso 0.06200
H21C H 0.4494 0.0794 0.0723 1.000 4 e ? calc Uiso 0.06200
Cl2 Cl 0.9519(4) 0.9885(3) 0.4207(2) 0.500 4 e ? d Uani 0.0547(8)
C22 C 0.9555(8) 0.9716(6) 0.5107(4) 0.500 4 e ? d Uani 0.0450(19)
H22A H 0.9668 0.8966 0.5217 0.500 4 e ? calc Uiso 0.05400
H22B H 0.8729 0.9943 0.5291 0.500 4 e ? calc Uiso 0.05400
Cl3 Cl 1.0789(4) 1.0426(3) 0.5518(2) 0.500 4 e ? d Uani 0.0883(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
Ir1 N1 . . 2.086(3) no
Ir1 C14 . . 2.149(3) no
Ir1 C12 . . 2.163(3) no
Ir1 C13 . . 2.178(3) no
Ir1 C15 . . 2.195(3) no
Ir1 C16 . . 2.205(3) no
Ir1 S1 . . 2.3421(7) no
Ir1 Cl1 . . 2.3822(8) no
S1 C6 . . 1.783(3) no
S1 C5 . . 1.821(4) no
P1 F3 . . 1.549(7) no
P1 F6 . . 1.558(7) no
P1 F4 . . 1.571(3) no
P1 F5 . . 1.573(3) no
P1 F2 . . 1.576(9) no
P1 F1 . . 1.582(2) no
P1 F6' . . 1.583(15) no
P1 F2' . . 1.596(17) no
P1 F3' . . 1.602(13) no
N1 C3 . . 1.335(4) no
N1 N2 . . 1.358(3) no
N2 C1 . . 1.342(4) no
N2 C4 . . 1.453(4) no
C1 C2 . . 1.370(6) no
C2 C3 . . 1.369(5) no
C4 C5 . . 1.511(5) no
C6 C11 . . 1.383(4) no
C6 C7 . . 1.386(4) no
C7 C8 . . 1.385(4) no
C8 C9 . . 1.374(5) no
C9 C10 . . 1.389(5) no
C10 C11 . . 1.391(4) no
C12 C13 . . 1.433(4) no
C12 C16 . . 1.443(4) no
C12 C17 . . 1.507(4) no
C13 C14 . . 1.441(4) no
C13 C18 . . 1.488(4) no
C14 C15 . . 1.447(5) no
C14 C19 . . 1.494(4) no
C15 C16 . . 1.418(4) no
C15 C20 . . 1.498(4) no
C16 C21 . . 1.493(5) no
Cl2 C22 . . 1.737(8) no
C22 Cl3 . . 1.744(8) 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
N1 Ir1 C14 . . . 159.63(11) no
N1 Ir1 C12 . . . 102.85(10) no
C14 Ir1 C12 . . . 65.36(11) no
N1 Ir1 C13 . . . 138.3(1) no
C14 Ir1 C13 . . . 38.91(11) no
C12 Ir1 C13 . . . 38.54(11) no
N1 Ir1 C15 . . . 121.70(12) no
C14 Ir1 C15 . . . 38.90(12) no
C12 Ir1 C15 . . . 64.12(11) no
C13 Ir1 C15 . . . 64.12(11) no
N1 Ir1 C16 . . . 95.58(11) no
C14 Ir1 C16 . . . 64.67(12) no
C12 Ir1 C16 . . . 38.56(12) no
C13 Ir1 C16 . . . 64.08(11) no
C15 Ir1 C16 . . . 37.60(11) no
N1 Ir1 S1 . . . 91.37(7) no
C14 Ir1 S1 . . . 107.95(9) no
C12 Ir1 S1 . . . 108.92(9) no
C13 Ir1 S1 . . . 90.03(8) no
C15 Ir1 S1 . . . 146.82(9) no
C16 Ir1 S1 . . . 147.47(8) no
N1 Ir1 Cl1 . . . 85.07(7) no
C14 Ir1 Cl1 . . . 99.62(8) no
C12 Ir1 Cl1 . . . 155.52(8) no
C13 Ir1 Cl1 . . . 136.39(8) no
C15 Ir1 Cl1 . . . 91.90(8) no
C16 Ir1 Cl1 . . . 118.40(8) no
S1 Ir1 Cl1 . . . 93.81(3) no
C6 S1 C5 . . . 102.78(15) no
C6 S1 Ir1 . . . 114.72(10) no
C5 S1 Ir1 . . . 109.15(12) no
F3 P1 F6 . . . 93.9(5) no
F3 P1 F4 . . . 170.2(8) no
F6 P1 F4 . . . 95.7(8) no
F3 P1 F5 . . . 82.7(7) no
F6 P1 F5 . . . 175.3(8) no
F4 P1 F5 . . . 87.8(2) no
F3 P1 F2 . . . 90.5(5) no
F6 P1 F2 . . . 94.0(9) no
F4 P1 F2 . . . 87.1(7) no
F5 P1 F2 . . . 89.2(6) no
F3 P1 F1 . . . 95.7(5) no
F6 P1 F1 . . . 88.2(5) no
F4 P1 F1 . . . 86.31(19) no
F5 P1 F1 . . . 88.99(15) no
F2 P1 F1 . . . 173.2(7) no
F4 P1 F6' . . . 73.2(14) no
F5 P1 F6' . . . 160.3(15) no
F1 P1 F6' . . . 95.0(9) no
F4 P1 F2' . . . 106.7(12) no
F5 P1 F2' . . . 96.0(13) no
F1 P1 F2' . . . 166.2(12) no
F6' P1 F2' . . . 84.6(15) no
F4 P1 F3' . . . 159.5(18) no
F5 P1 F3' . . . 109.4(17) no
F1 P1 F3' . . . 83.1(8) no
F6' P1 F3' . . . 90.2(10) no
F2' P1 F3' . . . 83.1(10) no
C3 N1 N2 . . . 106.1(3) no
C3 N1 Ir1 . . . 126.5(2) no
N2 N1 Ir1 . . . 127.2(2) no
C1 N2 N1 . . . 110.1(3) no
C1 N2 C4 . . . 128.1(3) no
N1 N2 C4 . . . 121.9(3) no
N2 C1 C2 . . . 107.4(3) no
C3 C2 C1 . . . 106.1(3) no
N1 C3 C2 . . . 110.2(3) no
N2 C4 C5 . . . 111.6(3) no
C4 C5 S1 . . . 110.3(2) no
C11 C6 C7 . . . 120.7(3) no
C11 C6 S1 . . . 122.8(3) no
C7 C6 S1 . . . 116.4(2) no
C8 C7 C6 . . . 119.6(3) no
C9 C8 C7 . . . 120.2(3) no
C8 C9 C10 . . . 120.2(3) no
C9 C10 C11 . . . 120.0(3) no
C6 C11 C10 . . . 119.2(3) no
C13 C12 C16 . . . 107.9(3) no
C13 C12 C17 . . . 126.3(3) no
C16 C12 C17 . . . 125.3(3) no
C13 C12 Ir1 . . . 71.32(16) no
C16 C12 Ir1 . . . 72.31(17) no
C17 C12 Ir1 . . . 128.3(2) no
C12 C13 C14 . . . 108.2(3) no
C12 C13 C18 . . . 126.0(3) no
C14 C13 C18 . . . 125.8(3) no
C12 C13 Ir1 . . . 70.14(17) no
C14 C13 Ir1 . . . 69.46(16) no
C18 C13 Ir1 . . . 126.5(2) no
C13 C14 C15 . . . 106.9(3) no
C13 C14 C19 . . . 127.3(3) no
C15 C14 C19 . . . 125.5(3) no
C13 C14 Ir1 . . . 71.63(16) no
C15 C14 Ir1 . . . 72.25(17) no
C19 C14 Ir1 . . . 126.3(2) no
C16 C15 C14 . . . 108.8(3) no
C16 C15 C20 . . . 126.5(3) no
C14 C15 C20 . . . 124.7(3) no
C16 C15 Ir1 . . . 71.59(17) no
C14 C15 Ir1 . . . 68.85(16) no
C20 C15 Ir1 . . . 125.0(2) no
C15 C16 C12 . . . 107.9(3) no
C15 C16 C21 . . . 127.3(3) no
C12 C16 C21 . . . 124.8(3) no
C15 C16 Ir1 . . . 70.81(17) no
C12 C16 Ir1 . . . 69.13(16) no
C21 C16 Ir1 . . . 126.7(2) no
Cl2 C22 Cl3 . . . 111.8(4) no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 N1 N2 C1 . . . . -0.2(3) no
Ir1 N1 N2 C1 . . . . 175.9(2) no
C3 N1 N2 C4 . . . . 178.9(3) no
Ir1 N1 N2 C4 . . . . -5.1(4) no
N1 N2 C1 C2 . . . . -0.4(4) no
C4 N2 C1 C2 . . . . -179.3(3) no
N2 C1 C2 C3 . . . . 0.8(4) no
N2 N1 C3 C2 . . . . 0.7(4) no
Ir1 N1 C3 C2 . . . . -175.5(2) no
C1 C2 C3 N1 . . . . -0.9(4) no
C1 N2 C4 C5 . . . . 118.4(3) no
N1 N2 C4 C5 . . . . -60.4(4) no
N2 C4 C5 S1 . . . . 80.6(3) no
C6 S1 C5 C4 . . . . -160.5(2) no
Ir1 S1 C5 C4 . . . . -38.3(3) no
C5 S1 C6 C11 . . . . 49.7(3) no
Ir1 S1 C6 C11 . . . . -68.7(3) no
C5 S1 C6 C7 . . . . -130.2(2) no
Ir1 S1 C6 C7 . . . . 111.4(2) no
C11 C6 C7 C8 . . . . -0.2(4) no
S1 C6 C7 C8 . . . . 179.7(2) no
C6 C7 C8 C9 . . . . 0.4(5) no
C7 C8 C9 C10 . . . . -0.3(5) no
C8 C9 C10 C11 . . . . 0.0(5) no
C7 C6 C11 C10 . . . . 0.0(5) no
S1 C6 C11 C10 . . . . -179.9(2) no
C9 C10 C11 C6 . . . . 0.1(5) no
C16 C12 C13 C14 . . . . -4.2(3) no
C17 C12 C13 C14 . . . . -176.5(3) no
Ir1 C12 C13 C14 . . . . 59.2(2) no
C16 C12 C13 C18 . . . . 175.3(3) no
C17 C12 C13 C18 . . . . 3.0(5) no
Ir1 C12 C13 C18 . . . . -121.3(3) no
C16 C12 C13 Ir1 . . . . -63.5(2) no
C17 C12 C13 Ir1 . . . . 124.3(3) no
C12 C13 C14 C15 . . . . 4.4(3) no
C18 C13 C14 C15 . . . . -175.1(3) no
Ir1 C13 C14 C15 . . . . 64.1(2) no
C12 C13 C14 C19 . . . . 178.2(3) no
C18 C13 C14 C19 . . . . -1.3(5) no
Ir1 C13 C14 C19 . . . . -122.1(3) no
C12 C13 C14 Ir1 . . . . -59.7(2) no
C18 C13 C14 Ir1 . . . . 120.8(3) no
C13 C14 C15 C16 . . . . -3.0(3) no
C19 C14 C15 C16 . . . . -176.9(3) no
Ir1 C14 C15 C16 . . . . 60.7(2) no
C13 C14 C15 C20 . . . . 177.6(3) no
C19 C14 C15 C20 . . . . 3.7(5) no
Ir1 C14 C15 C20 . . . . -118.7(3) no
C13 C14 C15 Ir1 . . . . -63.68(19) no
C19 C14 C15 Ir1 . . . . 122.4(3) no
C14 C15 C16 C12 . . . . 0.4(3) no
C20 C15 C16 C12 . . . . 179.8(3) no
Ir1 C15 C16 C12 . . . . 59.4(2) no
C14 C15 C16 C21 . . . . 179.0(3) no
C20 C15 C16 C21 . . . . -1.6(5) no
Ir1 C15 C16 C21 . . . . -122.0(3) no
C14 C15 C16 Ir1 . . . . -59.0(2) no
C20 C15 C16 Ir1 . . . . 120.4(3) no
C13 C12 C16 C15 . . . . 2.4(3) no
C17 C12 C16 C15 . . . . 174.7(3) no
Ir1 C12 C16 C15 . . . . -60.5(2) no
C13 C12 C16 C21 . . . . -176.2(3) no
C17 C12 C16 C21 . . . . -3.9(5) no
Ir1 C12 C16 C21 . . . . 120.9(3) no
C13 C12 C16 Ir1 . . . . 62.8(2) no
C17 C12 C16 Ir1 . . . . -124.8(3) no
