# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_t_a
_database_code_depnum_ccdc_archive 'CCDC 2130513'
loop_
_audit_author_name
_audit_author_address
'Bo Zhang'
;SHANGHAI JIAO TONG UNIVERSITY
China
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_audit_creation_date             2021-11-17
_chemical_formula_sum            'C34 H42 Br2 N4 O4 S2'
_chemical_formula_weight         794.650
_refine_ls_R_factor_all          0.071
_cell_length_a                   10.8870(3)
_cell_length_b                   5.0282(2)
_cell_length_c                   32.0053(10)
_cell_angle_alpha                90.000
_cell_angle_beta                 96.568(2)
_cell_angle_gamma                90.000
_cell_volume                     1740.5(1)
_cell_formula_units_Z            2
_symmetry_int_tables_number      7
_symmetry_space_group_name_H-M   'P 1 c 1'
_symmetry_space_group_name_Hall  P_-2yc

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

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
C ? 1.200
H ? 1.200
Br ? 1.200
S ? 1.200
O ? 1.200
N ? 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
C8 C 0.4845(12) 0.8048(17) 0.4788(4) 1.000 2 a ? d Uani 0.040(2)
C9 C 0.5136(12) 0.6562(18) 0.5155(4) 1.000 2 a ? d Uani 0.044(3)
C10 C 0.6089(10) 0.4680(19) 0.5132(3) 1.000 2 a ? d Uani 0.044(2)
C11 C 0.6519(11) 0.4762(19) 0.4740(3) 1.000 2 a ? d Uani 0.046(3)
C12 C 0.7513(11) 0.3203(17) 0.4588(3) 1.000 2 a ? d Uani 0.040(3)
C13 C 0.7815(16) 0.337(3) 0.4180(5) 1.000 2 a ? d Uani 0.064(4)
H13 H 0.7369 0.4565 0.3989 1.000 2 a ? calc Uiso 0.07700
C14 C 0.8744(16) 0.185(2) 0.4043(5) 1.000 2 a ? d Uani 0.064(4)
H14 H 0.8938 0.1987 0.3762 1.000 2 a ? calc Uiso 0.07700
C15 C 0.9378(12) 0.015(2) 0.4321(4) 1.000 2 a ? d Uani 0.055(3)
C16 C 0.9001(16) 0.009(4) 0.4734(5) 1.000 2 a ? d Uani 0.093(6)
H16 H 0.9417 -0.1097 0.4934 1.000 2 a ? calc Uiso 0.11100
Br1 Br -0.0656(1) 1.6642(3) 0.5778(0) 1.000 2 a ? d Uani 0.0729(5)
S1 S 0.4224(3) 0.7514(5) 0.5541(1) 1.000 2 a ? d Uani 0.0451(6)
O1 O 0.5463(11) 0.3551(18) 0.5979(3) 1.000 2 a ? d Uani 0.068(3)
N1 N 0.1857(16) 1.309(2) 0.5087(4) 1.000 2 a ? d Uani 0.076(4)
C1 C 0.2506(12) 1.1440(19) 0.5367(4) 1.000 2 a ? d Uani 0.048(3)
C17 C 0.3712(11) 1.208(2) 0.4122(4) 1.000 2 a ? d Uani 0.047(3)
C18 C 0.3301(14) 1.463(4) 0.3500(5) 1.000 2 a ? d Uani 0.091(6)
H18A H 0.3556 1.2983 0.3364 1.000 2 a ? calc Uiso 0.10900
H18B H 0.4018 1.5852 0.3531 1.000 2 a ? calc Uiso 0.10900
C19 C 0.2295(9) 1.587(2) 0.3230(3) 1.000 2 a ? d Uani 0.054(2)
H19 H 0.1992 1.7447 0.3378 1.000 2 a ? calc Uiso 0.06500
C20 C 0.2670(17) 1.677(4) 0.2796(5) 1.000 2 a ? d Uani 0.090(5)
H20A H 0.3438 1.7836 0.2847 1.000 2 a ? calc Uiso 0.10800
H20B H 0.2014 1.7958 0.2661 1.000 2 a ? calc Uiso 0.10800
C21 C 0.2894(15) 1.441(3) 0.2469(5) 1.000 2 a ? d Uani 0.082(4)
H21A H 0.3527 1.3158 0.2601 1.000 2 a ? calc Uiso 0.09800
H21B H 0.2117 1.3403 0.2396 1.000 2 a ? calc Uiso 0.09800
C22 C 0.3335(17) 1.562(4) 0.2063(5) 1.000 2 a ? d Uani 0.088(5)
H22A H 0.2735 1.7003 0.1952 1.000 2 a ? calc Uiso 0.10500
H22B H 0.4142 1.6510 0.2139 1.000 2 a ? calc Uiso 0.10500
C23 C 0.347(2) 1.360(4) 0.1718(7) 1.000 2 a ? d Uani 0.110(7)
H23A H 0.3988 1.2117 0.1834 1.000 2 a ? calc Uiso 0.16500
H23B H 0.3856 1.4444 0.1490 1.000 2 a ? calc Uiso 0.16500
H23C H 0.2652 1.2920 0.1608 1.000 2 a ? calc Uiso 0.16500
C24 C 0.1248(19) 1.371(4) 0.3180(5) 1.000 2 a ? d Uani 0.098(7)
H24A H 0.1430 1.2282 0.2983 1.000 2 a ? calc Uiso 0.11700
H24B H 0.1112 1.2913 0.3454 1.000 2 a ? calc Uiso 0.11700
C25 C 0.016(2) 1.538(4) 0.3002(6) 1.000 2 a ? d Uani 0.116(7)
H25A H -0.0575 1.4262 0.2952 1.000 2 a ? calc Uiso 0.17400
H25B H 0.0342 1.6185 0.2737 1.000 2 a ? calc Uiso 0.17400
H25C H 0.0020 1.6789 0.3203 1.000 2 a ? calc Uiso 0.17400
C26 C 0.6281(13) 0.244(2) 0.5823(4) 1.000 2 a ? d Uani 0.053(3)
C27 C 0.6718(16) -0.033(4) 0.6426(4) 1.000 2 a ? d Uani 0.095(6)
H27A H 0.5808 -0.0310 0.6425 1.000 2 a ? calc Uiso 0.11400
H27B H 0.6999 -0.2192 0.6466 1.000 2 a ? calc Uiso 0.11400
C28 C 0.7235(11) 0.115(3) 0.6760(4) 1.000 2 a ? d Uani 0.070(3)
H28 H 0.6819 0.2921 0.6764 1.000 2 a ? calc Uiso 0.08400
C29 C 0.6904(17) -0.065(5) 0.7152(4) 1.000 2 a ? d Uani 0.142(9)
H29A H 0.6050 -0.1340 0.7095 1.000 2 a ? calc Uiso 0.17000
H29B H 0.7477 -0.2181 0.7191 1.000 2 a ? calc Uiso 0.17000
C30 C 0.7019(14) 0.099(3) 0.7532(4) 1.000 2 a ? d Uani 0.084(4)
H30A H 0.6565 0.2677 0.7470 1.000 2 a ? calc Uiso 0.10100
H30B H 0.7902 0.1440 0.7609 1.000 2 a ? calc Uiso 0.10100
C31 C 0.6535(14) -0.033(3) 0.7904(5) 1.000 2 a ? d Uani 0.079(4)
H31A H 0.7001 -0.1986 0.7975 1.000 2 a ? calc Uiso 0.09500
H31B H 0.5653 -0.0792 0.7831 1.000 2 a ? calc Uiso 0.09500
C32 C 0.6671(19) 0.153(3) 0.8278(6) 1.000 2 a ? d Uani 0.092(6)
H32A H 0.6355 0.0665 0.8518 1.000 2 a ? calc Uiso 0.13800
H32B H 0.6201 0.3167 0.8207 1.000 2 a ? calc Uiso 0.13800
H32C H 0.7546 0.1976 0.8351 1.000 2 a ? calc Uiso 0.13800
C33 C 0.8696(18) 0.152(4) 0.6798(5) 1.000 2 a ? d Uani 0.097(7)
H33A H 0.8863 0.2027 0.6511 1.000 2 a ? calc Uiso 0.11600
H33B H 0.8855 0.3136 0.6972 1.000 2 a ? calc Uiso 0.11600
C34 C 0.977(3) -0.037(4) 0.6954(6) 1.000 2 a ? d Uani 0.115(7)
H34A H 1.0552 0.0390 0.6888 1.000 2 a ? calc Uiso 0.17300
H34B H 0.9638 -0.2102 0.6814 1.000 2 a ? calc Uiso 0.17300
H34C H 0.9796 -0.0613 0.7259 1.000 2 a ? calc Uiso 0.17300
Br2 Br 1.0666(1) -0.1961(3) 0.4174(0) 1.000 2 a ? d Uani 0.0686(4)
S2 S 0.5771(3) 0.7158(5) 0.4409(1) 1.000 2 a ? d Uani 0.0461(7)
O2 O 0.7021(8) 0.0609(17) 0.6016(3) 1.000 2 a ? d Uani 0.063(2)
N2 N 0.8125(14) 0.155(2) 0.4852(4) 1.000 2 a ? d Uani 0.072(4)
C2 C 0.2215(16) 1.125(3) 0.5776(4) 1.000 2 a ? d Uani 0.066(4)
H2 H 0.2656 1.0055 0.5968 1.000 2 a ? calc Uiso 0.07900
O3 O 0.4502(10) 1.095(2) 0.3961(3) 1.000 2 a ? d Uani 0.073(3)
N3 N 0.6592(12) 0.289(2) 0.5436(4) 1.000 2 a ? d Uani 0.055(3)
H1 H 0.719(18) 0.17(3) 0.534(5) 1.000 2 a ? d Uiso 0.08300
C3 C 0.1295(15) 1.279(3) 0.5902(4) 1.000 2 a ? d Uani 0.064(4)
H3 H 0.1106 1.2701 0.6184 1.000 2 a ? calc Uiso 0.07600
O4 O 0.2968(8) 1.3979(18) 0.3914(3) 1.000 2 a ? d Uani 0.061(2)
N4 N 0.3393(11) 1.1768(18) 0.4512(3) 1.000 2 a ? d Uani 0.047(2)
H4 H 0.287(18) 1.28(3) 0.455(5) 1.000 2 a ? d Uiso 0.07100
C4 C 0.0640(12) 1.447(2) 0.5621(4) 1.000 2 a ? d Uani 0.053(3)
C5 C 0.0951(15) 1.455(3) 0.5232(5) 1.000 2 a ? d Uani 0.086(5)
H5 H 0.0499 1.5726 0.5039 1.000 2 a ? calc Uiso 0.10300
C6 C 0.3455(10) 0.985(2) 0.5205(3) 1.000 2 a ? d Uani 0.044(2)
C7 C 0.3913(10) 0.9963(18) 0.4821(3) 1.000 2 a ? d Uani 0.043(2)



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
C8 C9 . . 1.396(11) no
C8 C7 . . 1.411(15) no
C8 S2 . . 1.722(12) no
C9 C10 . . 1.412(16) no
C9 S1 . . 1.738(13) no
C10 N3 . . 1.390(15) no
C10 C11 . . 1.390(14) no
C11 C12 . . 1.462(16) no
C11 S2 . . 1.743(11) no
C12 N2 . . 1.312(15) no
C12 C13 . . 1.386(18) no
C13 C14 . . 1.38(2) no
C14 C15 . . 1.362(19) no
C15 C16 . . 1.428(18) no
C15 Br2 . . 1.862(12) no
C16 N2 . . 1.293(18) no
Br1 C4 . . 1.897(11) no
S1 C6 . . 1.741(11) no
O1 C26 . . 1.205(17) no
N1 C5 . . 1.352(19) no
N1 C1 . . 1.358(16) no
C1 C2 . . 1.39(2) no
C1 C6 . . 1.448(17) no
C17 O3 . . 1.196(15) no
C17 N4 . . 1.341(16) no
C17 O4 . . 1.375(14) no
C18 O4 . . 1.450(16) no
C18 C19 . . 1.456(17) no
C19 C20 . . 1.559(17) no
C19 C24 . . 1.569(19) no
C20 C21 . . 1.62(2) no
C21 C22 . . 1.56(2) no
C22 C23 . . 1.523(19) no
C24 C25 . . 1.51(3) no
C26 O2 . . 1.330(16) no
C26 N3 . . 1.341(17) no
C27 C28 . . 1.37(2) no
C27 O2 . . 1.467(16) no
C28 C33 . . 1.59(2) no
C28 C29 . . 1.619(19) no
C29 C30 . . 1.463(19) no
C30 C31 . . 1.508(17) no
C31 C32 . . 1.51(2) no
C33 C34 . . 1.54(3) no
C2 C3 . . 1.36(2) no
C3 C4 . . 1.373(19) no
N4 C7 . . 1.412(13) no
C4 C5 . . 1.328(18) no
C6 C7 . . 1.381(14) 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
C9 C8 C7 . . . 113.6(8) no
C9 C8 S2 . . . 111.0(6) no
C7 C8 S2 . . . 135.4(8) no
C8 C9 C10 . . . 114.4(8) no
C8 C9 S1 . . . 110.9(6) no
C10 C9 S1 . . . 134.7(9) no
N3 C10 C11 . . . 120.3(11) no
N3 C10 C9 . . . 129.1(11) no
C11 C10 C9 . . . 110.6(9) no
C10 C11 C12 . . . 128.5(10) no
C10 C11 S2 . . . 112.7(8) no
C12 C11 S2 . . . 118.8(7) no
N2 C12 C13 . . . 119.2(12) no
N2 C12 C11 . . . 117.9(10) no
C13 C12 C11 . . . 123.0(11) no
C14 C13 C12 . . . 121.8(15) no
C15 C14 C13 . . . 118.4(15) no
C14 C15 C16 . . . 116.1(13) no
C14 C15 Br2 . . . 122.2(10) no
C16 C15 Br2 . . . 121.7(9) no
N2 C16 C15 . . . 123.8(13) no
C9 S1 C6 . . . 91.2(5) no
C5 N1 C1 . . . 116.8(13) no
N1 C1 C2 . . . 120.4(13) no
N1 C1 C6 . . . 116.2(11) no
C2 C1 C6 . . . 123.3(11) no
O3 C17 N4 . . . 128.4(11) no
O3 C17 O4 . . . 122.3(11) no
N4 C17 O4 . . . 109.3(11) no
O4 C18 C19 . . . 113.0(13) no
C18 C19 C20 . . . 113.5(11) no
C18 C19 C24 . . . 104.7(12) no
C20 C19 C24 . . . 111.9(11) no
C19 C20 C21 . . . 115.7(13) no
C22 C21 C20 . . . 109.4(13) no
C23 C22 C21 . . . 113.9(14) no
C25 C24 C19 . . . 100.4(16) no
O1 C26 O2 . . . 124.4(11) no
O1 C26 N3 . . . 125.5(13) no
O2 C26 N3 . . . 110.1(13) no
C28 C27 O2 . . . 114.2(12) no
C27 C28 C33 . . . 116.1(14) no
C27 C28 C29 . . . 101.2(11) no
C33 C28 C29 . . . 108.3(12) no
C30 C29 C28 . . . 108.9(14) no
C29 C30 C31 . . . 113.8(13) no
C30 C31 C32 . . . 109.9(14) no
C34 C33 C28 . . . 131.7(16) no
C8 S2 C11 . . . 91.3(5) no
C26 O2 C27 . . . 116.9(13) no
C16 N2 C12 . . . 120.6(12) no
C3 C2 C1 . . . 119.7(13) no
C26 N3 C10 . . . 129.4(13) no
C2 C3 C4 . . . 120.0(12) no
C17 O4 C18 . . . 113.9(11) no
C17 N4 C7 . . . 126.9(11) no
C5 C4 C3 . . . 117.7(12) no
C5 C4 Br1 . . . 120.5(10) no
C3 C4 Br1 . . . 121.8(9) no
C4 C5 N1 . . . 125.3(13) no
C7 C6 C1 . . . 129.9(10) no
C7 C6 S1 . . . 112.4(8) no
C1 C6 S1 . . . 117.7(8) no
C6 C7 C8 . . . 111.9(9) no
C6 C7 N4 . . . 119.6(10) no
C8 C7 N4 . . . 128.4(10) 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
C7 C8 C9 C10 . . . . -178.5(11) no
S2 C8 C9 C10 . . . . -0.8(10) no
C7 C8 C9 S1 . . . . 1.0(9) no
S2 C8 C9 S1 . . . . 178.7(7) no
C8 C9 C10 N3 . . . . -179.6(10) no
S1 C9 C10 N3 . . . . 1.1(19) no
C8 C9 C10 C11 . . . . 0.0(12) no
S1 C9 C10 C11 . . . . -179.4(9) no
N3 C10 C11 C12 . . . . -2.0(17) no
C9 C10 C11 C12 . . . . 178.4(10) no
N3 C10 C11 S2 . . . . -179.5(8) no
C9 C10 C11 S2 . . . . 0.8(12) no
C10 C11 C12 N2 . . . . -2.3(17) no
S2 C11 C12 N2 . . . . 175.1(10) no
C10 C11 C12 C13 . . . . 176.5(12) no
S2 C11 C12 C13 . . . . -6.0(15) no
N2 C12 C13 C14 . . . . 0.(2) no
C11 C12 C13 C14 . . . . -179.1(13) no
C12 C13 C14 C15 . . . . 0.(2) no
C13 C14 C15 C16 . . . . 1.(2) no
C13 C14 C15 Br2 . . . . -179.2(11) no
C14 C15 C16 N2 . . . . -1.(3) no
Br2 C15 C16 N2 . . . . 179.0(15) no
C8 C9 S1 C6 . . . . 0.7(7) no
C10 C9 S1 C6 . . . . -179.9(12) no
C5 N1 C1 C2 . . . . 1.(2) no
C5 N1 C1 C6 . . . . 178.6(14) no
O4 C18 C19 C20 . . . . 175.6(13) no
O4 C18 C19 C24 . . . . -62.1(18) no
C18 C19 C20 C21 . . . . 71.5(18) no
C24 C19 C20 C21 . . . . -46.6(19) no
C19 C20 C21 C22 . . . . -176.7(13) no
C20 C21 C22 C23 . . . . -175.1(17) no
C18 C19 C24 C25 . . . . 165.4(13) no
C20 C19 C24 C25 . . . . -71.3(16) no
O2 C27 C28 C33 . . . . -55.(2) no
O2 C27 C28 C29 . . . . -171.6(16) no
C27 C28 C29 C30 . . . . -161.6(16) no
C33 C28 C29 C30 . . . . 76.(2) no
C28 C29 C30 C31 . . . . 170.5(13) no
C29 C30 C31 C32 . . . . -179.0(16) no
C27 C28 C33 C34 . . . . -77.(2) no
C29 C28 C33 C34 . . . . 36.(2) no
C9 C8 S2 C11 . . . . 1.1(7) no
C7 C8 S2 C11 . . . . 178.1(12) no
C10 C11 S2 C8 . . . . -1.1(9) no
C12 C11 S2 C8 . . . . -178.9(9) no
O1 C26 O2 C27 . . . . 7.4(19) no
N3 C26 O2 C27 . . . . -173.5(11) no
C28 C27 O2 C26 . . . . -88.2(17) no
C15 C16 N2 C12 . . . . 1.(3) no
C13 C12 N2 C16 . . . . 0.(2) no
C11 C12 N2 C16 . . . . 179.0(16) no
N1 C1 C2 C3 . . . . -2.(2) no
C6 C1 C2 C3 . . . . -178.9(14) no
O1 C26 N3 C10 . . . . 1.(2) no
O2 C26 N3 C10 . . . . -178.3(11) no
C11 C10 N3 C26 . . . . -177.5(12) no
C9 C10 N3 C26 . . . . 2.(2) no
C1 C2 C3 C4 . . . . 2.(2) no
O3 C17 O4 C18 . . . . -4.9(18) no
N4 C17 O4 C18 . . . . 175.2(11) no
C19 C18 O4 C17 . . . . 159.5(13) no
O3 C17 N4 C7 . . . . -2.(2) no
O4 C17 N4 C7 . . . . 178.3(10) no
C2 C3 C4 C5 . . . . -1.(2) no
C2 C3 C4 Br1 . . . . 179.7(12) no
C3 C4 C5 N1 . . . . 1.(3) no
Br1 C4 C5 N1 . . . . 179.9(15) no
C1 N1 C5 C4 . . . . -1.(3) no
N1 C1 C6 C7 . . . . 8.6(18) no
C2 C1 C6 C7 . . . . -174.1(13) no
N1 C1 C6 S1 . . . . -175.(1) no
C2 C1 C6 S1 . . . . 2.3(16) no
C9 S1 C6 C7 . . . . -2.4(9) no
C9 S1 C6 C1 . . . . -179.3(9) no
C1 C6 C7 C8 . . . . 179.8(11) no
S1 C6 C7 C8 . . . . 3.3(12) no
C1 C6 C7 N4 . . . . -3.2(17) no
S1 C6 C7 N4 . . . . -179.8(8) no
C9 C8 C7 C6 . . . . -2.8(12) no
S2 C8 C7 C6 . . . . -179.7(9) no
C9 C8 C7 N4 . . . . -179.4(10) no
S2 C8 C7 N4 . . . . 3.7(19) no
C17 N4 C7 C6 . . . . -178.3(11) no
C17 N4 C7 C8 . . . . -2.0(19) no
####################################################################### 
# 
# 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_t_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2130514'
loop_
_audit_author_name
_audit_author_address
'Bo Zhang'
;SHANGHAI JIAO TONG UNIVERSITY
China
;
_audit_update_record             
;
2021-12-22 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H44 N4 O4 S2'
_chemical_formula_sum            'C34 H44 N4 O4 S2'
_chemical_formula_weight         636.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.0334(2)
_cell_length_b                   8.4344(3)
_cell_length_c                   16.7937(5)
_cell_angle_alpha                104.443(2)
_cell_angle_beta                 91.287(2)
_cell_angle_gamma                94.040(2)
_cell_volume                     824.83(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8722
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      68.36

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             340
_exptl_transmission_factor_min   0.5355
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.810
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15578
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.719
_diffrn_reflns_theta_max         68.645
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3023
_reflns_number_gt                2527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1286P)²+1.0388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3023
_refine_ls_number_parameters     201
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2288
_refine_ls_wR_factor_gt          0.2170
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.2757(5) 0.6239(3) 0.37112(19) 0.0435(7) Uani 1 1 d . . . . .
H2 H 0.299269 0.722001 0.362129 0.052 Uiso 1 1 calc R U . . .
C2 C -0.2880(6) 0.9316(4) 0.4162(2) 0.0469(8) Uani 1 1 d . . . . .
H2A H -0.403012 0.898000 0.447561 0.056 Uiso 1 1 calc R U . . .
C3 C -0.3089(7) 1.0650(4) 0.3827(2) 0.0506(9) Uani 1 1 d . . . . .
H3 H -0.438716 1.123635 0.390782 0.061 Uiso 1 1 calc R U . . .
C4 C -0.1403(7) 1.1111(4) 0.3380(2) 0.0517(9) Uani 1 1 d . . . . .
H4 H -0.151049 1.202248 0.314807 0.062 Uiso 1 1 calc R U . . .
C5 C 0.0455(7) 1.0228(5) 0.3271(2) 0.0521(9) Uani 1 1 d . . . . .
H5 H 0.162231 1.055649 0.296246 0.062 Uiso 1 1 calc R U . . .
C6 C -0.0636(6) 0.7071(4) 0.4383(2) 0.0393(8) Uani 1 1 d . . . . .
C7 C 0.1089(5) 0.6054(4) 0.4252(2) 0.0379(7) Uani 1 1 d . . . . .
C8 C 0.0912(5) 0.4907(4) 0.4756(2) 0.0379(7) Uani 1 1 d . . . . .
C9 C 0.4048(6) 0.5074(4) 0.3311(2) 0.0481(9) Uani 1 1 d . . . . .
C10 C 0.6814(10) 0.4636(6) 0.2310(4) 0.0804(16) Uani 1 1 d . . . . .
H10A H 0.797335 0.441363 0.268597 0.096 Uiso 1 1 calc R U . . .
H10B H 0.600470 0.357485 0.202872 0.096 Uiso 1 1 calc R U . . .
C11 C 0.7837(15) 0.5339(9) 0.1719(5) 0.124(3) Uani 1 1 d . . . . .
H11 H 0.658903 0.486584 0.130825 0.149 Uiso 1 1 calc DR U . . .
C12 C 0.9464(19) 0.4289(13) 0.1189(6) 0.162(4) Uani 1 1 d D U . . .
H12A H 0.879701 0.401044 0.062233 0.194 Uiso 1 1 calc R U . . .
H12B H 1.080413 0.503561 0.118589 0.194 Uiso 1 1 calc R U . . .
C13 C 1.022(3) 0.2910(17) 0.1289(9) 0.244(8) Uani 1 1 d D U . . .
H13A H 1.069875 0.306000 0.186625 0.366 Uiso 1 1 calc R U . . .
H13B H 1.147982 0.263007 0.093754 0.366 Uiso 1 1 calc R U . . .
H13C H 0.903167 0.202076 0.113812 0.366 Uiso 1 1 calc R U . . .
C14 C 0.767(2) 0.6798(14) 0.1600(7) 0.209(6) Uani 1 1 d D U . . .
H14A H 0.916247 0.738119 0.174358 0.250 Uiso 1 1 calc R U . . .
H14B H 0.668000 0.735005 0.202717 0.250 Uiso 1 1 calc R U . . .
C15 C 0.695(4) 0.718(2) 0.0860(8) 0.324(13) Uani 1 1 d D U . . .
H15A H 0.828527 0.717737 0.052800 0.389 Uiso 1 1 calc R U . . .
H15B H 0.594743 0.622164 0.056146 0.389 Uiso 1 1 calc DR U . . .
C16 C 0.593(2) 0.8505(18) 0.0812(8) 0.206(6) Uani 1 1 d D . . . .
H16A H 0.517205 0.818520 0.026069 0.248 Uiso 1 1 calc R U . . .
H16B H 0.716796 0.931538 0.077308 0.248 Uiso 1 1 calc R U . . .
C17 C 0.4388(18) 0.9467(15) 0.1323(7) 0.178(5) Uani 1 1 d D . . . .
H17A H 0.502288 1.060523 0.151455 0.266 Uiso 1 1 calc R U . . .
H17B H 0.409041 0.901693 0.179779 0.266 Uiso 1 1 calc R U . . .
H17C H 0.299668 0.943622 0.100507 0.266 Uiso 1 1 calc R U . . .
S1 S 0.24522(14) 0.33571(10) 0.49007(5) 0.0435(3) Uani 1 1 d . . . . .
O1 O 0.4097(6) 0.3693(3) 0.3394(2) 0.0670(9) Uani 1 1 d . . . . .
N1 N 0.0692(5) 0.8921(4) 0.35837(19) 0.0459(7) Uani 1 1 d . . . . .
C1 C -0.0952(6) 0.8475(4) 0.4029(2) 0.0404(8) Uani 1 1 d . . . . .
O2 O 0.5280(5) 0.5695(3) 0.27858(17) 0.0558(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N2 C9 1.351(5) . ?
N2 C7 1.398(4) . ?
C2 C3 1.389(5) . ?
C2 C1 1.398(5) . ?
C3 C4 1.369(5) . ?
C4 C5 1.380(6) . ?
C5 N1 1.348(4) . ?
C6 C7 1.382(5) . ?
C6 C1 1.473(4) . ?
C6 S1 1.732(4) 2_566 ?
C7 C8 1.435(4) . ?
C8 C8 1.382(7) 2_566 ?
C8 S1 1.718(3) . ?
C9 O1 1.210(4) . ?
C9 O2 1.346(4) . ?
C10 C11 1.410(7) . ?
C10 O2 1.444(5) . ?
C11 C14 1.305(10) . ?
C11 C12 1.520(10) . ?
C12 C13 1.325(11) . ?
C14 C15 1.424(14) . ?
C15 C16 1.334(12) . ?
C16 C17 1.435(11) . ?
N1 C1 1.344(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 N2 C7 127.0(3) . . ?
C3 C2 C1 119.0(4) . . ?
C4 C3 C2 119.3(3) . . ?
C3 C4 C5 118.9(3) . . ?
N1 C5 C4 123.1(4) . . ?
C7 C6 C1 127.3(3) . . ?
C7 C6 S1 112.9(2) . 2_566 ?
C1 C6 S1 119.7(3) . 2_566 ?
C6 C7 N2 121.3(3) . . ?
C6 C7 C8 110.9(3) . . ?
N2 C7 C8 127.8(3) . . ?
C8 C8 C7 112.9(4) 2_566 . ?
C8 C8 S1 112.1(3) 2_566 . ?
C7 C8 S1 135.0(3) . . ?
O1 C9 O2 124.7(3) . . ?
O1 C9 N2 126.8(3) . . ?
O2 C9 N2 108.5(3) . . ?
C11 C10 O2 112.0(4) . . ?
C14 C11 C10 128.7(6) . . ?
C14 C11 C12 116.0(7) . . ?
C10 C11 C12 115.1(6) . . ?
C13 C12 C11 127.2(7) . . ?
C11 C14 C15 127.0(14) . . ?
C16 C15 C14 125.6(13) . . ?
C15 C16 C17 133.1(13) . . ?
C8 S1 C6 91.24(15) . 2_566 ?
C1 N1 C5 118.2(3) . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 C6 117.3(3) . . ?
C2 C1 C6 121.0(3) . . ?
C9 O2 C10 116.8(3) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 0.3(6) . . . . ?
C3 C4 C5 N1 0.3(6) . . . . ?
C1 C6 C7 N2 -2.8(6) . . . . ?
S1 C6 C7 N2 -178.3(2) 2_566 . . . ?
C1 C6 C7 C8 175.3(3) . . . . ?
S1 C6 C7 C8 -0.2(4) 2_566 . . . ?
C9 N2 C7 C6 -155.4(4) . . . . ?
C9 N2 C7 C8 26.9(6) . . . . ?
C6 C7 C8 C8 -0.1(5) . . . 2_566 ?
N2 C7 C8 C8 177.8(4) . . . 2_566 ?
C6 C7 C8 S1 -179.6(3) . . . . ?
N2 C7 C8 S1 -1.7(6) . . . . ?
C7 N2 C9 O1 -5.6(7) . . . . ?
C7 N2 C9 O2 173.6(3) . . . . ?
O2 C10 C11 C14 4.8(16) . . . . ?
O2 C10 C11 C12 -179.5(8) . . . . ?
C14 C11 C12 C13 167.1(17) . . . . ?
C10 C11 C12 C13 -9(2) . . . . ?
C10 C11 C14 C15 -122.6(15) . . . . ?
C12 C11 C14 C15 62(2) . . . . ?
C11 C14 C15 C16 150.7(19) . . . . ?
C14 C15 C16 C17 -34(4) . . . . ?
C8 C8 S1 C6 0.5(4) 2_566 . . 2_566 ?
C7 C8 S1 C6 179.9(4) . . . 2_566 ?
C4 C5 N1 C1 -0.8(6) . . . . ?
C5 N1 C1 C2 0.9(5) . . . . ?
C5 N1 C1 C6 -178.5(3) . . . . ?
C3 C2 C1 N1 -0.4(6) . . . . ?
C3 C2 C1 C6 179.0(3) . . . . ?
C7 C6 C1 N1 -6.0(5) . . . . ?
S1 C6 C1 N1 169.3(3) 2_566 . . . ?
C7 C6 C1 C2 174.6(3) . . . . ?
S1 C6 C1 C2 -10.1(5) 2_566 . . . ?
O1 C9 O2 C10 -2.1(7) . . . . ?
N2 C9 O2 C10 178.7(4) . . . . ?
C11 C10 O2 C9 173.6(6) . . . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.076



