# Electronic Supplementary Material (ESI) for ChemComm.
# 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_201012
_database_code_depnum_ccdc_archive 'CCDC 2068761'
loop_
_audit_author_name
_audit_author_address
'xiaoyan Luo'
;Huaqiao University
China
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-18 downloaded from the CCDC.
;
_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2020-10-22
_chemical_formula_sum            'S16 N32 H60 O32 C76 F48'
_chemical_formula_weight         3358.484
_cell_length_a                   20.9195(5)
_cell_length_b                   16.6972(4)
_cell_length_c                   9.2196(3)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     3220.4(2)
_symmetry_int_tables_number      33
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  P_2c_-2n

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
S ? 1.200
N ? 1.200
H ? 1.200
O ? 1.200
C ? 1.200
F ? 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
S4 S 0.3463 0.4654 0.9176 1.000 4 a ? d Uani ?
S3 S 0.4565 0.3760 0.9703 1.000 4 a ? d Uani ?
S1 S 0.2591 -0.1262 0.9153 1.000 4 a ? d Uani ?
S2 S 0.3685 -0.0540 1.0262 1.000 4 a ? d Uani ?
N1 N 0.4596 0.2661 0.5848 1.000 4 a ? d Uani ?
N64 N 0.3898 -0.1354 0.4720 1.000 4 a ? d Uani ?
H64 H 0.3729 -0.1792 0.4420 1.000 4 a ? d Uiso -1.20000
N2 N 0.2538 0.1742 0.7633 1.000 4 a ? d Uani ?
N3 N 0.4009 -0.0135 0.5416 1.000 4 a ? d Uani ?
N65 N 0.1755 0.2387 0.8694 1.000 4 a ? d Uani ?
H65 H 0.1532 0.2765 0.9073 1.000 4 a ? d Uiso -1.20000
O1 O 0.4944 0.4443 0.9982 1.000 4 a ? d Uani ?
N60 N 0.4995 0.3833 0.5509 1.000 4 a ? d Uani ?
H60 H 0.5025 0.4340 0.5357 1.000 4 a ? d Uiso -1.20000
O11 O 0.4887 0.3115 0.8983 1.000 4 a ? d Uani ?
O9 O 0.3640 0.5141 1.0396 1.000 4 a ? d Uani ?
N6 N 0.3902 0.3887 0.8966 1.000 4 a ? d Uani ?
C29 C 0.4148 0.2026 0.6089 1.000 4 a ? d Uani ?
C47 C 0.4452 0.3427 0.5592 1.000 4 a ? d Uani ?
H47 H 0.4043 0.3638 0.5491 1.000 4 a ? d Uiso -1.20000
C31 C 0.3855 0.0664 0.5841 1.000 4 a ? d Uani ?
O53 O 0.2027 -0.1471 0.9852 1.000 4 a ? d Uani ?
O52 O 0.2582 -0.0747 0.7952 1.000 4 a ? d Uani ?
C64 C 0.1592 0.1603 0.8587 1.000 4 a ? d Uani ?
H64a H 0.1209 0.1382 0.8910 1.000 4 a ? d Uiso -1.20000
C51 C 0.3589 -0.0699 0.5021 1.000 4 a ? d Uani ?
H51 H 0.3148 -0.0634 0.4970 1.000 4 a ? d Uiso -1.20000
F9 F 0.3299 0.5931 0.7648 1.000 4 a ? d Uani ?
F10 F 0.4893 0.3056 1.2089 1.000 4 a ? d Uani ?
F4 F 0.3464 -0.2139 0.7881 1.000 4 a ? d Uani ?
F5 F 0.2937 -0.2749 0.9466 1.000 4 a ? d Uani ?
C27 C 0.3135 0.1592 0.6951 1.000 4 a ? d Uani ?
O51 O 0.4162 -0.0775 1.1258 1.000 4 a ? d Uani ?
F7 F 0.4255 0.5484 0.7644 1.000 4 a ? d Uani ?
C50 C 0.4293 0.1268 0.5582 1.000 4 a ? d Uani ?
H50 H 0.4672 0.1168 0.5085 1.000 4 a ? d Uiso -1.20000
C49 C 0.3581 0.2197 0.6775 1.000 4 a ? d Uani ?
H49 H 0.3498 0.2711 0.7115 1.000 4 a ? d Uiso -1.20000
C32 C 0.3278 0.0812 0.6509 1.000 4 a ? d Uani ?
H32 H 0.2987 0.0399 0.6663 1.000 4 a ? d Uiso -1.20000
F8 F 0.3566 0.4915 0.6380 1.000 4 a ? d Uani ?
O10 O 0.2822 0.4418 0.8970 1.000 4 a ? d Uani ?
C36 C 0.2059 0.1198 0.7953 1.000 4 a ? d Uani ?
H36 H 0.2065 0.0651 0.7760 1.000 4 a ? d Uiso -1.20000
F6 F 0.2537 -0.2491 0.7474 1.000 4 a ? d Uani ?
C44 C 0.5258 0.2586 0.5897 1.000 4 a ? d Uani ?
H44 H 0.5490 0.2118 0.6039 1.000 4 a ? d Uiso -1.20000
C54 C 0.5495 0.3327 0.5698 1.000 4 a ? d Uani ?
H54 H 0.5926 0.3468 0.5691 1.000 4 a ? d Uiso -1.20000
C34 C 0.2322 0.2449 0.8103 1.000 4 a ? d Uani ?
H34 H 0.2547 0.2927 0.8020 1.000 4 a ? d Uiso -1.20000
C17 C 0.3439 0.0438 1.0971 1.000 4 a ? d Uani ?
C39 C 0.4611 -0.0472 0.5401 1.000 4 a ? d Uani ?
H39 H 0.4993 -0.0223 0.5648 1.000 4 a ? d Uiso -1.20000
O23 O 0.3911 -0.0365 0.8848 1.000 4 a ? d Uani ?
C63 C 0.4535 -0.1234 0.4957 1.000 4 a ? d Uani ?
H63 H 0.4859 -0.1610 0.4833 1.000 4 a ? d Uiso -1.20000
F12 F 0.4138 0.3856 1.2339 1.000 4 a ? d Uani ?
C5 C 0.3640 0.5274 0.7607 1.000 4 a ? d Uani ?
F11 F 0.3988 0.2739 1.1321 1.000 4 a ? d Uani ?
C48 C 0.2891 -0.2207 0.8449 1.000 4 a ? d Uani ?
C53 C 0.4362 0.3344 1.1477 1.000 4 a ? d Uani ?
F13 F 0.2945 0.0718 1.0292 1.000 4 a ? d Uani ?
F15 F 0.3891 0.0933 1.0870 1.000 4 a ? d Uani ?
F16 F 0.3260 0.0398 1.2352 1.000 4 a ? d Uani ?
N58 N 0.3077 -0.1068 1.0431 1.000 4 a ? d Uani ?


