# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ccd-py2ttz-i3f3
_database_code_depnum_ccdc_archive 'CCDC 2309717'
loop_
_audit_author_name
_audit_author_address
CYH
;FuZhou University
China
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-04-16 downloaded from the CCDC.
;
_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2023-08-07
_chemical_formula_sum            'I6 F6 C68 S8 N16 H32'
_chemical_formula_weight         2205.053
_cell_length_a                   7.7556(5)
_cell_length_b                   8.7408(6)
_cell_length_c                   18.7834(12)
_cell_angle_alpha                84.004(5)
_cell_angle_beta                 79.941(5)
_cell_angle_gamma                67.184(6)
_cell_volume                     1154.7(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
I ? 1.200
F ? 1.200
C ? 1.200
S ? 1.200
N ? 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
I001 I 1.2875(0) 0.4007(0) 0.6622(0) ? 2 i ? d ? ?
I002 I 0.796() 0.0688(0) 0.837() ? 2 i ? d ? ?
I003 I 1.6193(0) -0.3404(0) 0.7296(0) ? 2 i ? d ? ?
F006 F 1.5771(2) 0.0200(2) 0.6690(1) ? 2 i ? d ? ?
F007 F 0.9483(2) 0.3326(2) 0.7582(1) ? 2 i ? d ? ?
F008 F 1.1978(3) -0.2398(2) 0.8092(1) ? 2 i ? d ? ?
C00C C 1.0963(4) 0.1853(4) 0.7519(2) ? 2 i ? d ? ?
C00D C 1.0656(4) 0.0474(4) 0.7854(2) ? 2 i ? d ? ?
C00F C 1.2642(4) 0.1828(4) 0.7128(2) ? 2 i ? d ? ?
C00G C 1.4105(4) 0.0293(4) 0.7076(2) ? 2 i ? d ? ?
C00J C 1.3928(4) -0.1148(4) 0.7401(2) ? 2 i ? d ? ?
C00S C 1.2209(5) -0.1013(4) 0.7783(2) ? 2 i ? d ? ?
S004 S 1.1459(1) 1.6133(1) 0.4263(0) ? 2 i ? d ? ?
N009 N 1.1731(4) 1.2946(3) 0.4848(1) ? 2 i ? d ? ?
N2 N 1.2362(4) 0.7253(3) 0.5982(2) ? 2 i ? d ? ?
C00H C 1.0665(4) 1.2376(4) 0.5335(2) ? 2 i 1 d ? ?
C00I C 1.0848(4) 1.4629(4) 0.4790(2) ? 2 i ? d ? ?
C00K C 1.0098(5) 1.0047(4) 0.6092(2) ? 2 i ? d ? ?
H00K H 0.8953 1.0777 0.6321 ? 2 i ? d ? ?
C00L C 1.1205(4) 1.0616(4) 0.5555(2) ? 2 i ? d ? ?
C00N C 1.3399(5) 0.7809(4) 0.5466(2) ? 2 i ? d ? ?
H00N H 1.4540 0.7046 0.5251 ? 2 i ? d ? ?
C00P C 1.2887(5) 0.9455(4) 0.5228(2) ? 2 i ? d ? ?
H00P H 1.3653 0.9779 0.4856 ? 2 i ? d ? ?
C00R C 1.0736(5) 0.8370(4) 0.6279(2) ? 2 i ? d ? ?
H00R H 0.9979 0.7998 0.6636 ? 2 i ? d ? ?
S004 S 0.8541(1) 1.3867(1) 0.5737(0) ? 2 i ? d ? ?
N009 N 0.8269(4) 1.7054(3) 0.5152(1) ? 2 i ? d ? ?
N2 N 0.7638(4) 2.2747(3) 0.4018(2) ? 2 i ? d ? ?
C00H C 0.9335(4) 1.7624(4) 0.4665(2) ? 2 i 1 d ? ?
C00I C 0.9152(4) 1.5371(4) 0.5210(2) ? 2 i ? d ? ?
C00K C 0.9902(5) 1.9953(4) 0.3908(2) ? 2 i ? d ? ?
H00K H 1.1047 1.9223 0.3679 ? 2 i ? d ? ?
C00L C 0.8795(4) 1.9384(4) 0.4445(2) ? 2 i ? d ? ?
C00N C 0.6601(5) 2.2191(4) 0.4534(2) ? 2 i ? d ? ?
H00N H 0.5460 2.2954 0.4749 ? 2 i ? d ? ?
C00P C 0.7113(5) 2.0545(4) 0.4772(2) ? 2 i ? d ? ?
H00P H 0.6347 2.0221 0.5144 ? 2 i ? d ? ?
C00R C 0.9264(5) 2.1630(4) 0.3721(2) ? 2 i ? d ? ?
H00R H 1.0021 2.2002 0.3364 ? 2 i ? d ? ?
S005 S -0.6719(1) 0.3996(1) 1.0664(0) ? 2 i ? d ? ?
N1 N -0.2877(4) 0.3240(3) 1.0086(1) ? 2 i ? d ? ?
N3 N 0.4007(4) 0.1724(4) 0.8988(2) ? 2 i ? d ? ?
C00M C -0.4739(4) 0.4243(4) 1.0171(2) ? 2 i ? d ? ?
C00O C 0.0107(4) 0.3273(4) 0.9428(2) ? 2 i ? d ? ?
C00Q C -0.1939(4) 0.4019(4) 0.9655(2) ? 2 i ? d ? ?
C00T C 0.1112(5) 0.1676(4) 0.9664(2) ? 2 i ? d ? ?
H00T H 0.0505 0.1088 0.9981 ? 2 i ? d ? ?
C00U C 0.3020(5) 0.0962(5) 0.9427(2) ? 2 i ? d ? ?
H00U H 0.3664 -0.0126 0.9584 ? 2 i ? d ? ?
C00V C 0.1110(5) 0.4096(5) 0.8975(2) ? 2 i ? d ? ?
H00V H 0.0500 0.5182 0.8808 ? 2 i ? d ? ?
C00W C 0.3029(5) 0.3277(5) 0.8776(2) ? 2 i ? d ? ?
H00W H 0.3683 0.3848 0.8473 ? 2 i ? d ? ?
S005 S -0.3281(1) 0.6004(1) 0.9336(0) ? 2 i ? d ? ?
N1 N -0.7123(4) 0.6760(3) 0.9914(1) ? 2 i ? d ? ?
N3 N -1.4007(4) 0.8276(4) 1.1012(2) ? 2 i ? d ? ?
C00M C -0.5261(4) 0.5757(4) 0.9829(2) ? 2 i ? d ? ?
C00O C -1.0107(4) 0.6727(4) 1.0572(2) ? 2 i ? d ? ?
C00Q C -0.8061(4) 0.5981(4) 1.0345(2) ? 2 i ? d ? ?
C00T C -1.1112(5) 0.8324(4) 1.0336(2) ? 2 i ? d ? ?
H00T H -1.0505 0.8912 1.0019 ? 2 i ? d ? ?
C00U C -1.3020(5) 0.9038(5) 1.0573(2) ? 2 i ? d ? ?
H00U H -1.3664 1.0126 1.0416 ? 2 i ? d ? ?
C00V C -1.1110(5) 0.5904(5) 1.1025(2) ? 2 i ? d ? ?
H00V H -1.0500 0.4818 1.1192 ? 2 i ? d ? ?
C00W C -1.3029(5) 0.6723(5) 1.1224(2) ? 2 i ? d ? ?
H00W H -1.3683 0.6152 1.1527 ? 2 i ? d ? ?

####################################################################### 
# 
# 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_ccd-202304py2ttz-i2f4
_database_code_depnum_ccdc_archive 'CCDC 2309718'
loop_
_audit_author_name
_audit_author_address
CYH
;FuZhou University
China
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2024-04-16 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                   6.2882(4)
_cell_length_b                   8.7402(4)
_cell_length_c                   11.0715(5)
_cell_angle_alpha                106.876(4)
_cell_angle_beta                 102.839(5)
_cell_angle_gamma                105.122(5)
_cell_volume                     532.085
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
I1 I 0.98372(2) 0.37836(2) 0.14292(2)
F1 F 0.5558(3) -0.29743(18) -0.00142(16)
F2 F 0.9221(2) -0.0100(2) 0.11192(15)
C1 C 0.5246(4) -0.1508(3) -0.0017(2)
C2 C 0.7143(4) -0.0025(3) 0.0562(2)
C3 C 0.6948(4) 0.1521(3) 0.0589(2)
I1 I 0.01628(2) -0.37836(2) -0.14292(2)
F1 F 0.4442(3) 0.29743(18) 0.00142(16)
F2 F 0.0779(2) 0.0100(2) -0.11192(15)
C1 C 0.4754(4) 0.1508(3) 0.0017(2)
C2 C 0.2857(4) 0.0025(3) -0.0562(2)
C3 C 0.3052(4) -0.1521(3) -0.0589(2)
S1 S 1.35383(10) 0.60830(7) 0.58745(6)
N1 N 0.3401(4) -0.2908(3) 0.2575(2)
N2 N 0.9925(3) 0.2854(2) 0.46839(19)
C4 C 0.2466(5) -0.1681(3) 0.2643(3)
H4 H 0.085363 -0.200278 0.233420
C5 C 0.3777(4) 0.0028(3) 0.3147(3)
H5 H 0.305595 0.083594 0.317421
C6 C 0.6174(4) 0.0534(3) 0.3611(2)
C7 C 0.7136(4) -0.0733(3) 0.3534(3)
H7 H 0.874251 -0.045277 0.383052
C8 C 0.5683(4) -0.2416(3) 0.3010(3)
H8 H 0.635763 -0.325152 0.296339
C9 C 0.7672(4) 0.2337(3) 0.4160(2)
C10 C 1.0781(4) 0.4592(3) 0.5100(2)
S1 S 0.64617(10) 0.39170(7) 0.41255(6)
N1 N 1.6599(4) 1.2908(3) 0.7425(2)
N2 N 1.0075(3) 0.7146(2) 0.53161(19)
C4 C 1.7534(5) 1.1681(3) 0.7357(3)
H4 H 1.914637 1.200278 0.766580
C5 C 1.6223(4) 0.9972(3) 0.6853(3)
H5 H 1.694405 0.916406 0.682579
C6 C 1.3826(4) 0.9466(3) 0.6389(2)
C7 C 1.2864(4) 1.0733(3) 0.6466(3)
H7 H 1.125749 1.045277 0.616948
C8 C 1.4317(4) 1.2416(3) 0.6990(3)
H8 H 1.364237 1.325152 0.703661
C9 C 1.2328(4) 0.7663(3) 0.5840(2)
C10 C 0.9219(4) 0.5408(3) 0.4900(2)

#END
_chemical_name_systematic        Py2TTz-I2F4
_exptl_crystal_colour            yellow
_exptl_crystal_description       cuboid
_diffrn_ambient_temperature      298
_chemical_formula_sum            'C20 H8 F4 I2 N4 S2'
_chemical_melting_point          298
_exptl_crystal_preparation       Luminescent
