# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_exp_4929
_database_code_depnum_ccdc_archive 'CCDC 1836997'
loop_
_audit_author_name
_audit_author_address
Frank
;ccdc
China
;
_audit_update_record             
;
2018-04-13 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;
_audit_creation_method           Olex2
_audit_creation_date             2017-05-31
_chemical_formula_sum            'C32 H24 N2 O S'
_chemical_formula_weight         484.590
_refine_ls_R_factor_all          0.053
_cell_length_a                   27.6059(14)
_cell_length_b                   9.1497(5)
_cell_length_c                   20.3003(7)
_cell_angle_alpha                90.000
_cell_angle_beta                 108.196(5)
_cell_angle_gamma                90.000
_cell_volume                     4871.2(4)
_cell_formula_units_Z            8
_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
S ? 1.200
N ? 1.200
O ? 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
S1 S 0.4693(0) 0.4724(0) 0.0686(0) 1.000 4 e ? d Uani 0.02474(11)
N1 N 0.4703(0) 0.2163(1) 0.0127(1) 1.000 4 e ? d Uani 0.0196(3)
O1 O 0.6573(0) 0.3266(1) 0.2091(1) 1.000 4 e ? d Uani 0.0301(3)
C7 C 0.4411(1) 0.3288(2) 0.0117(1) 1.000 4 e ? d Uani 0.0205(3)
N2 N 0.0841(0) 0.4506(2) -0.3069(1) 1.000 4 e ? d Uani 0.0231(3)
C5 C 0.6104(1) 0.3081(2) 0.1600(1) 1.000 4 e ? d Uani 0.0232(4)
C11 C 0.2856(1) 0.3631(2) -0.1192(1) 1.000 4 e ? d Uani 0.0204(3)
C19 C 0.1932(1) 0.4308(2) -0.1434(1) 1.000 4 e ? d Uani 0.0226(4)
H19 H 0.1996 0.4482 -0.0963 1.000 4 e ? calc Uiso 0.02700
C6 C 0.5712(1) 0.4091(2) 0.1466(1) 1.000 4 e ? d Uani 0.0230(4)
H6 H 0.5752 0.4978 0.1701 1.000 4 e ? calc Uiso 0.02800
C9 C 0.3679(1) 0.2424(2) -0.0874(1) 1.000 4 e ? d Uani 0.0245(4)
H9 H 0.3885 0.1687 -0.0955 1.000 4 e ? calc Uiso 0.02900
C12 C 0.3052(1) 0.4573(2) -0.0630(1) 1.000 4 e ? d Uani 0.0240(4)
H12 H 0.2843 0.5287 -0.0538 1.000 4 e ? calc Uiso 0.02900
C2 C 0.5184(1) 0.2385(2) 0.0603(1) 1.000 4 e ? d Uani 0.0193(3)
C24 C 0.0477(1) 0.8262(2) -0.2722(1) 1.000 4 e ? d Uani 0.0279(4)
H24 H 0.0633 0.9127 -0.2523 1.000 4 e ? calc Uiso 0.03300
C1 C 0.5253(1) 0.3719(2) 0.0962(1) 1.000 4 e ? d Uani 0.0206(3)
C16 C 0.1736(1) 0.3839(2) -0.2839(1) 1.000 4 e ? d Uani 0.0220(3)
H16 H 0.1674 0.3692 -0.3312 1.000 4 e ? calc Uiso 0.02600
C20 C 0.0547(1) 0.5752(2) -0.3038(1) 1.000 4 e ? d Uani 0.0187(3)
C22 C -0.0278(1) 0.6900(2) -0.3273(1) 1.000 4 e ? d Uani 0.0275(4)
H22 H -0.0632 0.6845 -0.3452 1.000 4 e ? calc Uiso 0.03300
C8 C 0.3877(1) 0.3393(2) -0.0323(1) 1.000 4 e ? d Uani 0.0205(3)
C25 C 0.0777(1) 0.7062(2) -0.2749(1) 1.000 4 e ? d Uani 0.0225(3)
H25 H 0.1130 0.7129 -0.2575 1.000 4 e ? calc Uiso 0.02700
C14 C 0.2331(1) 0.3836(2) -0.1671(1) 1.000 4 e ? d Uani 0.0197(3)
C30 C 0.0374(1) 0.3015(2) -0.4859(1) 1.000 4 e ? d Uani 0.0254(4)
H30 H 0.0267 0.3351 -0.5314 1.000 4 e ? calc Uiso 0.03000
C17 C 0.1341(1) 0.4297(2) -0.2597(1) 1.000 4 e ? d Uani 0.0206(3)
C15 C 0.2220(1) 0.3603(2) -0.2383(1) 1.000 4 e ? d Uani 0.0210(3)
H15 H 0.2477 0.3281 -0.2554 1.000 4 e ? calc Uiso 0.02500
C23 C -0.0049(1) 0.8197(2) -0.2984(1) 1.000 4 e ? d Uani 0.0312(4)
H23 H -0.0246 0.9011 -0.2966 1.000 4 e ? calc Uiso 0.03700
C10 C 0.3180(1) 0.2543(2) -0.1300(1) 1.000 4 e ? d Uani 0.0246(4)
H10 H 0.3058 0.1889 -0.1665 1.000 4 e ? calc Uiso 0.02900
C3 C 0.5590(1) 0.1391(2) 0.0747(1) 1.000 4 e ? d Uani 0.0208(3)
H3 H 0.5553 0.0506 0.0512 1.000 4 e ? calc Uiso 0.02500
C21 C 0.0014(1) 0.5683(2) -0.3299(1) 1.000 4 e ? d Uani 0.0222(3)
H21 H -0.0144 0.4816 -0.3491 1.000 4 e ? calc Uiso 0.02700
C18 C 0.1445(1) 0.4520(2) -0.1886(1) 1.000 4 e ? d Uani 0.0222(3)
H18 H 0.1185 0.4815 -0.1715 1.000 4 e ? calc Uiso 0.02700
C4 C 0.6043(1) 0.1743(2) 0.1241(1) 1.000 4 e ? d Uani 0.0241(4)
H4 H 0.6314 0.1087 0.1340 1.000 4 e ? calc Uiso 0.02900
C32 C 0.6633(1) 0.4511(2) 0.2532(1) 1.000 4 e ? d Uani 0.0322(4)
H32A H 0.6593 0.5386 0.2259 1.000 4 e ? calc Uiso 0.04800
H32B H 0.6967 0.4497 0.2867 1.000 4 e ? calc Uiso 0.04800
H32C H 0.6380 0.4488 0.2766 1.000 4 e ? calc Uiso 0.04800
C13 C 0.3553(1) 0.4465(2) -0.0207(1) 1.000 4 e ? d Uani 0.0246(4)
H13 H 0.3675 0.5116 0.0159 1.000 4 e ? calc Uiso 0.03000
C28 C 0.0534(1) 0.1033(2) -0.4053(1) 1.000 4 e ? d Uani 0.0300(4)
H28 H 0.0540 0.0035 -0.3964 1.000 4 e ? calc Uiso 0.03600
C26 C 0.0670(1) 0.3510(2) -0.3637(1) 1.000 4 e ? d Uani 0.0202(3)
C29 C 0.0389(1) 0.1531(2) -0.4732(1) 1.000 4 e ? d Uani 0.0274(4)
H29 H 0.0303 0.0870 -0.5098 1.000 4 e ? calc Uiso 0.03300
C27 C 0.0669(1) 0.2016(2) -0.3508(1) 1.000 4 e ? d Uani 0.0262(4)
H27 H 0.0759 0.1678 -0.3054 1.000 4 e ? calc Uiso 0.03100
C31 C 0.0517(1) 0.4009(2) -0.4317(1) 1.000 4 e ? d Uani 0.0232(4)
H31 H 0.0510 0.5006 -0.4409 1.000 4 e ? calc Uiso 0.02800
S2 S 0.6063(0) 0.695() 0.3586(0) 1.000 4 e ? d Uani 0.02831(11)
C39 C 0.5887(1) 0.7930(2) 0.2798(1) 1.000 4 e ? d Uani 0.0210(3)
N3 N 0.6255(0) 0.8643(2) 0.2667(1) 1.000 4 e ? d Uani 0.0230(3)
C51 C 0.3659(1) 0.8917(2) 0.0390(1) 1.000 4 e ? d Uani 0.0211(3)
H51 H 0.3901 0.9524 0.0299 1.000 4 e ? calc Uiso 0.02500
C46 C 0.3812(1) 0.7970(2) 0.0961(1) 1.000 4 e ? d Uani 0.0191(3)
O2 O 0.7974(0) 0.7592(2) 0.4907(1) 1.000 4 e ? d Uani 0.0351(3)
N4 N 0.2273(0) 0.8160(2) -0.0348(1) 1.000 4 e ? d Uani 0.0245(3)
C43 C 0.4345(1) 0.7943(2) 0.1435(1) 1.000 4 e ? d Uani 0.0193(3)
C44 C 0.4741(1) 0.8639(2) 0.1263(1) 1.000 4 e ? d Uani 0.0269(4)
H44 H 0.4669 0.9123 0.0840 1.000 4 e ? calc Uiso 0.03200
C49 C 0.2786(1) 0.8084(2) 0.0080(1) 1.000 4 e ? d Uani 0.0212(3)
C37 C 0.7571(1) 0.7908(2) 0.4329(1) 1.000 4 e ? d Uani 0.0249(4)
C41 C 0.4972(1) 0.7189(2) 0.2514(1) 1.000 4 e ? d Uani 0.0277(4)
H41 H 0.5047 0.6689 0.2933 1.000 4 e ? calc Uiso 0.03300
C50 C 0.3160(1) 0.8975(2) -0.0041(1) 1.000 4 e ? d Uani 0.0222(3)
H50 H 0.3072 0.9616 -0.0416 1.000 4 e ? calc Uiso 0.02700
C36 C 0.7604(1) 0.8803(2) 0.3789(1) 1.000 4 e ? d Uani 0.0261(4)
H36 H 0.7915 0.9220 0.3807 1.000 4 e ? calc Uiso 0.03100
C40 C 0.5359(1) 0.7906(2) 0.2340(1) 1.000 4 e ? d Uani 0.0206(3)
C61 C 0.1887(1) 0.9698(2) -0.2401(1) 1.000 4 e ? d Uani 0.0310(4)
H61 H 0.1789 1.0015 -0.2859 1.000 4 e ? calc Uiso 0.03700
C47 C 0.3435(1) 0.7054(2) 0.1064(1) 1.000 4 e ? d Uani 0.0220(3)
H47 H 0.3522 0.6398 0.1432 1.000 4 e ? calc Uiso 0.02600
C58 C 0.2157(1) 0.8704(2) -0.1043(1) 1.000 4 e ? d Uani 0.0216(3)
C34 C 0.6710(1) 0.8451(2) 0.3197(1) 1.000 4 e ? d Uani 0.0201(3)
C52 C 0.1861(1) 0.7937(2) -0.0083(1) 1.000 4 e ? d Uani 0.0237(4)
C33 C 0.6686(1) 0.7554(2) 0.3747(1) 1.000 4 e ? d Uani 0.0226(3)
C48 C 0.2937(1) 0.7100(2) 0.0633(1) 1.000 4 e ? d Uani 0.0227(4)
H48 H 0.2698 0.6467 0.0712 1.000 4 e ? calc Uiso 0.02700
C42 C 0.4475(1) 0.7211(2) 0.2072(1) 1.000 4 e ? d Uani 0.0262(4)
H42 H 0.4223 0.6729 0.2201 1.000 4 e ? calc Uiso 0.03100
C54 C 0.1491(1) 0.8010(2) 0.0850(1) 1.000 4 e ? d Uani 0.0341(4)
H54 H 0.1524 0.8211 0.1311 1.000 4 e ? calc Uiso 0.04100
C60 C 0.1713(1) 1.0417(2) -0.1919(1) 1.000 4 e ? d Uani 0.0305(4)
H60 H 0.1503 1.1233 -0.2052 1.000 4 e ? calc Uiso 0.03700
C45 C 0.5235(1) 0.8626(2) 0.1706(1) 1.000 4 e ? d Uani 0.0272(4)
H45 H 0.5488 0.9106 0.1578 1.000 4 e ? calc Uiso 0.03300
C57 C 0.1400(1) 0.7390(2) -0.0516(1) 1.000 4 e ? d Uani 0.0281(4)
H57 H 0.1366 0.7171 -0.0976 1.000 4 e ? calc Uiso 0.03400
C38 C 0.7110(1) 0.7277(2) 0.4317(1) 1.000 4 e ? d Uani 0.0282(4)
H38 H 0.7087 0.6688 0.4679 1.000 4 e ? calc Uiso 0.03400
C62 C 0.2208(1) 0.8505(2) -0.2200(1) 1.000 4 e ? d Uani 0.0294(4)
H62 H 0.2331 0.8036 -0.2521 1.000 4 e ? calc Uiso 0.03500
C53 C 0.1900(1) 0.8272(2) 0.0604(1) 1.000 4 e ? d Uani 0.0294(4)
H53 H 0.2200 0.8670 0.0896 1.000 4 e ? calc Uiso 0.03500
C56 C 0.0990(1) 0.7169(2) -0.0267(1) 1.000 4 e ? d Uani 0.0324(4)
H56 H 0.0682 0.6825 -0.0564 1.000 4 e ? calc Uiso 0.03900
C35 C 0.7178(1) 0.9075(2) 0.3227(1) 1.000 4 e ? d Uani 0.0261(4)
H35 H 0.7202 0.9675 0.2870 1.000 4 e ? calc Uiso 0.03100
C63 C 0.2346(1) 0.8006(2) -0.1521(1) 1.000 4 e ? d Uani 0.0252(4)
H63 H 0.2563 0.7209 -0.1385 1.000 4 e ? calc Uiso 0.03000
C55 C 0.1037(1) 0.7457(2) 0.0420(1) 1.000 4 e ? d Uani 0.0334(4)
H55 H 0.0767 0.7279 0.0589 1.000 4 e ? calc Uiso 0.04000
C59 C 0.1848(1) 0.9929(2) -0.1241(1) 1.000 4 e ? d Uani 0.0260(4)
H59 H 0.1731 1.0420 -0.0918 1.000 4 e ? calc Uiso 0.03100
C64 C 0.8463(1) 0.8112(2) 0.4923(1) 1.000 4 e ? d Uani 0.0403(5)
H64A H 0.8714 0.7770 0.5337 1.000 4 e ? calc Uiso 0.06000
H64B H 0.8461 0.9161 0.4919 1.000 4 e ? calc Uiso 0.06000
H64C H 0.8542 0.7756 0.4525 1.000 4 e ? calc Uiso 0.06000



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
S1 C7 . . 1.7625(16) no
S1 C1 . . 1.7346(16) no
N1 C7 . . 1.303(2) no
N1 C2 . . 1.3924(19) no
O1 C5 . . 1.3743(19) no
O1 C32 . . 1.426(2) no
C7 C8 . . 1.469(2) no
N2 C20 . . 1.410(2) no
N2 C17 . . 1.4269(19) no
N2 C26 . . 1.4290(19) no
C5 C6 . . 1.385(2) no
C5 C4 . . 1.407(2) no
C11 C12 . . 1.396(2) no
C11 C14 . . 1.484(2) no
C11 C10 . . 1.401(2) no
C19 H19 . . 0.9300 no
C19 C14 . . 1.400(2) no
C19 C18 . . 1.386(2) no
C6 H6 . . 0.9300 no
C6 C1 . . 1.399(2) no
C9 H9 . . 0.9300 no
C9 C8 . . 1.397(2) no
C9 C10 . . 1.381(2) no
C12 H12 . . 0.9300 no
C12 C13 . . 1.383(2) no
C2 C1 . . 1.404(2) no
C2 C3 . . 1.400(2) no
C24 H24 . . 0.9300 no
C24 C25 . . 1.386(2) no
C24 C23 . . 1.383(2) no
C16 H16 . . 0.9300 no
C16 C17 . . 1.394(2) no
C16 C15 . . 1.384(2) no
C20 C25 . . 1.396(2) no
C20 C21 . . 1.401(2) no
C22 H22 . . 0.9300 no
C22 C23 . . 1.387(3) no
C22 C21 . . 1.386(2) no
C8 C13 . . 1.396(2) no
C25 H25 . . 0.9300 no
C14 C15 . . 1.396(2) no
C30 H30 . . 0.9300 no
C30 C29 . . 1.380(2) no
C30 C31 . . 1.387(2) no
C17 C18 . . 1.395(2) no
C15 H15 . . 0.9300 no
C23 H23 . . 0.9300 no
C10 H10 . . 0.9300 no
C3 H3 . . 0.9300 no
C3 C4 . . 1.376(2) no
C21 H21 . . 0.9300 no
C18 H18 . . 0.9300 no
C4 H4 . . 0.9300 no
C32 H32A . . 0.9600 no
C32 H32B . . 0.9600 no
C32 H32C . . 0.9600 no
C13 H13 . . 0.9300 no
C28 H28 . . 0.9300 no
C28 C29 . . 1.386(2) no
C28 C27 . . 1.384(2) no
C26 C27 . . 1.392(2) no
C26 C31 . . 1.389(2) no
C29 H29 . . 0.9300 no
C27 H27 . . 0.9300 no
C31 H31 . . 0.9300 no
S2 C39 . . 1.7636(16) no
S2 C33 . . 1.7371(16) no
C39 N3 . . 1.301(2) no
C39 C40 . . 1.464(2) no
N3 C34 . . 1.388(2) no
C51 H51 . . 0.9300 no
C51 C46 . . 1.401(2) no
C51 C50 . . 1.385(2) no
C46 C43 . . 1.485(2) no
C46 C47 . . 1.402(2) no
O2 C37 . . 1.3723(19) no
O2 C64 . . 1.422(2) no
N4 C49 . . 1.414(2) no
N4 C58 . . 1.4347(19) no
N4 C52 . . 1.419(2) no
C43 C44 . . 1.400(2) no
C43 C42 . . 1.401(2) no
C44 H44 . . 0.9300 no
C44 C45 . . 1.379(2) no
C49 C50 . . 1.395(2) no
C49 C48 . . 1.397(2) no
C37 C36 . . 1.393(2) no
C37 C38 . . 1.391(2) no
C41 H41 . . 0.9300 no
C41 C40 . . 1.392(2) no
C41 C42 . . 1.383(2) no
C50 H50 . . 0.9300 no
C36 H36 . . 0.9300 no
C36 C35 . . 1.382(2) no
C40 C45 . . 1.391(2) no
C61 H61 . . 0.9300 no
C61 C60 . . 1.384(3) no
C61 C62 . . 1.384(3) no
C47 H47 . . 0.9300 no
C47 C48 . . 1.380(2) no
C58 C63 . . 1.390(2) no
C58 C59 . . 1.391(2) no
C34 C33 . . 1.405(2) no
C34 C35 . . 1.394(2) no
C52 C57 . . 1.394(2) no
C52 C53 . . 1.398(2) no
C33 C38 . . 1.388(2) no
C48 H48 . . 0.9300 no
C42 H42 . . 0.9300 no
C54 H54 . . 0.9300 no
C54 C53 . . 1.390(2) no
C54 C55 . . 1.381(3) no
C60 H60 . . 0.9300 no
C60 C59 . . 1.383(2) no
C45 H45 . . 0.9300 no
C57 H57 . . 0.9300 no
C57 C56 . . 1.390(2) no
C38 H38 . . 0.9300 no
C62 H62 . . 0.9300 no
C62 C63 . . 1.388(2) no
C53 H53 . . 0.9300 no
C56 H56 . . 0.9300 no
C56 C55 . . 1.384(3) no
C35 H35 . . 0.9300 no
C63 H63 . . 0.9300 no
C55 H55 . . 0.9300 no
C59 H59 . . 0.9300 no
C64 H64A . . 0.9600 no
C64 H64B . . 0.9600 no
C64 H64C . . 0.9600 no
H13 C51 . . 3.5111(17) no
H13 H51 . . 4.0775(2) 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
C1 S1 C7 . . . 89.08(7) no
C7 N1 C2 . . . 110.33(13) no
C5 O1 C32 . . . 116.95(13) no
N1 C7 S1 . . . 115.69(12) no
N1 C7 C8 . . . 124.01(14) no
C8 C7 S1 . . . 120.29(12) no
C20 N2 C17 . . . 121.81(13) no
C20 N2 C26 . . . 120.14(12) no
C17 N2 C26 . . . 117.52(13) no
O1 C5 C6 . . . 124.12(15) no
O1 C5 C4 . . . 114.60(14) no
C6 C5 C4 . . . 121.27(15) no
C12 C11 C14 . . . 120.52(14) no
C12 C11 C10 . . . 117.55(14) no
C10 C11 C14 . . . 121.87(14) no
C14 C19 H19 . . . 119.30 no
C18 C19 H19 . . . 119.30 no
C18 C19 C14 . . . 121.42(14) no
C5 C6 H6 . . . 121.50 no
C5 C6 C1 . . . 117.06(15) no
C1 C6 H6 . . . 121.50 no
C8 C9 H9 . . . 119.50 no
C10 C9 H9 . . . 119.50 no
C10 C9 C8 . . . 121.01(15) no
C11 C12 H12 . . . 119.30 no
C13 C12 C11 . . . 121.33(15) no
C13 C12 H12 . . . 119.30 no
N1 C2 C1 . . . 115.63(13) no
N1 C2 C3 . . . 125.28(14) no
C3 C2 C1 . . . 119.09(14) no
C25 C24 H24 . . . 119.40 no
C23 C24 H24 . . . 119.40 no
C23 C24 C25 . . . 121.18(16) no
C6 C1 S1 . . . 128.28(13) no
C6 C1 C2 . . . 122.44(14) no
C2 C1 S1 . . . 109.27(11) no
C17 C16 H16 . . . 119.70 no
C15 C16 H16 . . . 119.70 no
C15 C16 C17 . . . 120.53(14) no
C25 C20 N2 . . . 121.45(14) no
C25 C20 C21 . . . 118.80(14) no
C21 C20 N2 . . . 119.75(14) no
C23 C22 H22 . . . 119.70 no
C21 C22 H22 . . . 119.70 no
C21 C22 C23 . . . 120.64(16) no
C9 C8 C7 . . . 120.87(14) no
C13 C8 C7 . . . 121.16(14) no
C13 C8 C9 . . . 117.97(14) no
C24 C25 C20 . . . 120.00(15) no
C24 C25 H25 . . . 120.00 no
C20 C25 H25 . . . 120.00 no
C19 C14 C11 . . . 121.72(14) no
C15 C14 C11 . . . 120.89(14) no
C15 C14 C19 . . . 117.36(14) no
C29 C30 H30 . . . 119.60 no
C29 C30 C31 . . . 120.79(15) no
C31 C30 H30 . . . 119.60 no
C16 C17 N2 . . . 120.23(14) no
C16 C17 C18 . . . 118.59(14) no
C18 C17 N2 . . . 121.17(14) no
C16 C15 C14 . . . 121.59(15) no
C16 C15 H15 . . . 119.20 no
C14 C15 H15 . . . 119.20 no
C24 C23 C22 . . . 119.03(16) no
C24 C23 H23 . . . 120.50 no
C22 C23 H23 . . . 120.50 no
C11 C10 H10 . . . 119.40 no
C9 C10 C11 . . . 121.18(15) no
C9 C10 H10 . . . 119.40 no
C2 C3 H3 . . . 120.50 no
C4 C3 C2 . . . 119.08(15) no
C4 C3 H3 . . . 120.50 no
C20 C21 H21 . . . 119.80 no
C22 C21 C20 . . . 120.34(16) no
C22 C21 H21 . . . 119.80 no
C19 C18 C17 . . . 120.48(15) no
C19 C18 H18 . . . 119.80 no
C17 C18 H18 . . . 119.80 no
C5 C4 H4 . . . 119.50 no
C3 C4 C5 . . . 121.06(15) no
C3 C4 H4 . . . 119.50 no
O1 C32 H32A . . . 109.50 no
O1 C32 H32B . . . 109.50 no
O1 C32 H32C . . . 109.50 no
H32A C32 H32B . . . 109.50 no
H32A C32 H32C . . . 109.50 no
H32B C32 H32C . . . 109.50 no
C12 C13 C8 . . . 120.93(15) no
C12 C13 H13 . . . 119.50 no
C8 C13 H13 . . . 119.50 no
C29 C28 H28 . . . 119.90 no
C27 C28 H28 . . . 119.90 no
C27 C28 C29 . . . 120.18(16) no
C27 C26 N2 . . . 119.61(14) no
C31 C26 N2 . . . 120.93(14) no
C31 C26 C27 . . . 119.44(15) no
C30 C29 C28 . . . 119.51(16) no
C30 C29 H29 . . . 120.20 no
C28 C29 H29 . . . 120.20 no
C28 C27 C26 . . . 120.30(15) no
C28 C27 H27 . . . 119.90 no
C26 C27 H27 . . . 119.90 no
C30 C31 C26 . . . 119.74(15) no
C30 C31 H31 . . . 120.10 no
C26 C31 H31 . . . 120.10 no
C33 S2 C39 . . . 89.14(8) no
N3 C39 S2 . . . 115.43(12) no
N3 C39 C40 . . . 124.22(14) no
C40 C39 S2 . . . 120.35(12) no
C39 N3 C34 . . . 110.72(13) no
C46 C51 H51 . . . 119.00 no
C50 C51 H51 . . . 119.00 no
C50 C51 C46 . . . 121.99(15) no
C51 C46 C43 . . . 121.78(14) no
C51 C46 C47 . . . 116.54(14) no
C47 C46 C43 . . . 121.67(14) no
C37 O2 C64 . . . 117.30(14) no
C49 N4 C58 . . . 119.68(13) no
C49 N4 C52 . . . 121.92(13) no
C52 N4 C58 . . . 117.63(13) no
C44 C43 C46 . . . 121.57(14) no
C44 C43 C42 . . . 116.84(15) no
C42 C43 C46 . . . 121.58(14) no
C43 C44 H44 . . . 119.20 no
C45 C44 C43 . . . 121.57(15) no
C45 C44 H44 . . . 119.20 no
C50 C49 N4 . . . 121.09(14) no
C50 C49 C48 . . . 117.91(15) no
C48 C49 N4 . . . 120.99(14) no
O2 C37 C36 . . . 124.22(15) no
O2 C37 C38 . . . 114.84(15) no
C38 C37 C36 . . . 120.94(15) no
C40 C41 H41 . . . 119.60 no
C42 C41 H41 . . . 119.60 no
C42 C41 C40 . . . 120.83(15) no
C51 C50 C49 . . . 120.68(15) no
C51 C50 H50 . . . 119.70 no
C49 C50 H50 . . . 119.70 no
C37 C36 H36 . . . 119.80 no
C35 C36 C37 . . . 120.46(15) no
C35 C36 H36 . . . 119.80 no
C41 C40 C39 . . . 122.54(14) no
C45 C40 C39 . . . 119.40(14) no
C45 C40 C41 . . . 118.06(15) no
C60 C61 H61 . . . 120.10 no
C60 C61 C62 . . . 119.82(16) no
C62 C61 H61 . . . 120.10 no
C46 C47 H47 . . . 119.10 no
C48 C47 C46 . . . 121.77(15) no
C48 C47 H47 . . . 119.10 no
C63 C58 N4 . . . 120.54(15) no
C63 C58 C59 . . . 119.93(15) no
C59 C58 N4 . . . 119.52(15) no
N3 C34 C33 . . . 115.64(14) no
N3 C34 C35 . . . 125.78(14) no
C35 C34 C33 . . . 118.58(15) no
C57 C52 N4 . . . 119.67(14) no
C57 C52 C53 . . . 118.66(15) no
C53 C52 N4 . . . 121.66(15) no
C34 C33 S2 . . . 109.07(12) no
C38 C33 S2 . . . 128.90(13) no
C38 C33 C34 . . . 122.02(15) no
C49 C48 H48 . . . 119.50 no
C47 C48 C49 . . . 121.05(15) no
C47 C48 H48 . . . 119.50 no
C43 C42 H42 . . . 119.20 no
C41 C42 C43 . . . 121.59(15) no
C41 C42 H42 . . . 119.20 no
C53 C54 H54 . . . 119.50 no
C55 C54 H54 . . . 119.50 no
C55 C54 C53 . . . 120.94(17) no
C61 C60 H60 . . . 119.80 no
C59 C60 C61 . . . 120.32(17) no
C59 C60 H60 . . . 119.80 no
C44 C45 C40 . . . 121.09(15) no
C44 C45 H45 . . . 119.50 no
C40 C45 H45 . . . 119.50 no
C52 C57 H57 . . . 119.70 no
C56 C57 C52 . . . 120.56(16) no
C56 C57 H57 . . . 119.70 no
C37 C38 H38 . . . 121.00 no
C33 C38 C37 . . . 117.98(16) no
C33 C38 H38 . . . 121.00 no
C61 C62 H62 . . . 119.80 no
C61 C62 C63 . . . 120.34(16) no
C63 C62 H62 . . . 119.80 no
C52 C53 H53 . . . 120.00 no
C54 C53 C52 . . . 120.09(17) no
C54 C53 H53 . . . 120.00 no
C57 C56 H56 . . . 119.80 no
C55 C56 C57 . . . 120.48(17) no
C55 C56 H56 . . . 119.80 no
C36 C35 C34 . . . 120.02(15) no
C36 C35 H35 . . . 120.00 no
C34 C35 H35 . . . 120.00 no
C58 C63 H63 . . . 120.20 no
C62 C63 C58 . . . 119.63(16) no
C62 C63 H63 . . . 120.20 no
C54 C55 C56 . . . 119.21(16) no
C54 C55 H55 . . . 120.40 no
C56 C55 H55 . . . 120.40 no
C58 C59 H59 . . . 120.10 no
C60 C59 C58 . . . 119.89(16) no
C60 C59 H59 . . . 120.10 no
O2 C64 H64A . . . 109.50 no
O2 C64 H64B . . . 109.50 no
O2 C64 H64C . . . 109.50 no
H64A C64 H64B . . . 109.50 no
H64A C64 H64C . . . 109.50 no
H64B C64 H64C . . . 109.50 no
C49 N4 H59 . . . 129.73(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
S1 C7 C8 C9 . . . . 166.63(13) no
S1 C7 C8 C13 . . . . -13.1(2) no
N1 C7 C8 C9 . . . . -14.2(2) no
N1 C7 C8 C13 . . . . 166.02(16) no
N1 C2 C1 S1 . . . . -0.21(17) no
N1 C2 C1 C6 . . . . 178.76(14) no
N1 C2 C3 C4 . . . . -178.79(14) no
O1 C5 C6 C1 . . . . -178.29(14) no
O1 C5 C4 C3 . . . . 178.36(14) no
C7 S1 C1 C6 . . . . -178.75(16) no
C7 S1 C1 C2 . . . . 0.14(12) no
C7 N1 C2 C1 . . . . 0.17(19) no
C7 N1 C2 C3 . . . . 179.65(15) no
C7 C8 C13 C12 . . . . 179.05(15) no
N2 C20 C25 C24 . . . . -179.46(14) no
N2 C20 C21 C22 . . . . -179.90(14) no
N2 C17 C18 C19 . . . . 179.78(15) no
N2 C26 C27 C28 . . . . -176.17(15) no
N2 C26 C31 C30 . . . . 177.25(14) no
C5 C6 C1 S1 . . . . 179.07(12) no
C5 C6 C1 C2 . . . . 0.3(2) no
C11 C12 C13 C8 . . . . -0.9(3) no
C11 C14 C15 C16 . . . . -177.68(15) no
C19 C14 C15 C16 . . . . 0.6(2) no
C6 C5 C4 C3 . . . . -0.3(2) no
C9 C8 C13 C12 . . . . -0.7(2) no
C12 C11 C14 C19 . . . . -36.2(2) no
C12 C11 C14 C15 . . . . 141.95(16) no
C12 C11 C10 C9 . . . . -1.1(2) no
C2 N1 C7 S1 . . . . -0.05(17) no
C2 N1 C7 C8 . . . . -179.23(14) no
C2 C3 C4 C5 . . . . -0.2(2) no
C1 S1 C7 N1 . . . . -0.06(13) no
C1 S1 C7 C8 . . . . 179.15(13) no
C1 C2 C3 C4 . . . . 0.7(2) no
C16 C17 C18 C19 . . . . 0.8(2) no
C20 N2 C17 C16 . . . . -134.65(16) no
C20 N2 C17 C18 . . . . 46.3(2) no
C20 N2 C26 C27 . . . . -131.89(16) no
C20 N2 C26 C31 . . . . 49.6(2) no
C8 C9 C10 C11 . . . . -0.5(3) no
C25 C24 C23 C22 . . . . 0.5(3) no
C25 C20 C21 C22 . . . . 0.4(2) no
C14 C11 C12 C13 . . . . -175.27(15) no
C14 C11 C10 C9 . . . . 175.92(15) no
C14 C19 C18 C17 . . . . -1.3(2) no
C17 N2 C20 C25 . . . . 24.8(2) no
C17 N2 C20 C21 . . . . -154.97(14) no
C17 N2 C26 C27 . . . . 56.3(2) no
C17 N2 C26 C31 . . . . -122.12(16) no
C17 C16 C15 C14 . . . . -1.1(2) no
C15 C16 C17 N2 . . . . -178.57(14) no
C15 C16 C17 C18 . . . . 0.5(2) no
C23 C24 C25 C20 . . . . -0.7(2) no
C23 C22 C21 C20 . . . . -0.6(2) no
C10 C11 C12 C13 . . . . 1.8(2) no
C10 C11 C14 C19 . . . . 146.81(16) no
C10 C11 C14 C15 . . . . -35.0(2) no
C10 C9 C8 C7 . . . . -178.36(15) no
C10 C9 C8 C13 . . . . 1.4(2) no
C3 C2 C1 S1 . . . . -179.73(12) no
C3 C2 C1 C6 . . . . -0.8(2) no
C21 C20 C25 C24 . . . . 0.3(2) no
C21 C22 C23 C24 . . . . 0.1(2) no
C18 C19 C14 C11 . . . . 178.90(15) no
C18 C19 C14 C15 . . . . 0.7(2) no
C4 C5 C6 C1 . . . . 0.2(2) no
C32 O1 C5 C6 . . . . 6.6(2) no
C32 O1 C5 C4 . . . . -171.98(14) no
C26 N2 C20 C25 . . . . -146.65(15) no
C26 N2 C20 C21 . . . . 33.6(2) no
C26 N2 C17 C16 . . . . 37.0(2) no
C26 N2 C17 C18 . . . . -142.04(15) no
C29 C30 C31 C26 . . . . -1.0(2) no
C29 C28 C27 C26 . . . . -1.2(3) no
C27 C28 C29 C30 . . . . -1.0(3) no
C27 C26 C31 C30 . . . . -1.2(2) no
C31 C30 C29 C28 . . . . 2.1(3) no
C31 C26 C27 C28 . . . . 2.3(3) no
S2 C39 N3 C34 . . . . 0.01(17) no
S2 C39 C40 C41 . . . . 3.5(2) no
S2 C39 C40 C45 . . . . -176.75(13) no
S2 C33 C38 C37 . . . . -179.19(13) no
C39 S2 C33 C34 . . . . 0.28(12) no
C39 S2 C33 C38 . . . . 179.06(17) no
C39 N3 C34 C33 . . . . 0.22(19) no
C39 N3 C34 C35 . . . . -179.06(16) no
C39 C40 C45 C44 . . . . -179.34(16) no
N3 C39 C40 C41 . . . . -176.74(16) no
N3 C39 C40 C45 . . . . 3.0(2) no
N3 C34 C33 S2 . . . . -0.35(17) no
N3 C34 C33 C38 . . . . -179.22(15) no
N3 C34 C35 C36 . . . . 179.51(15) no
C51 C46 C43 C44 . . . . -12.9(2) no
C51 C46 C43 C42 . . . . 167.63(15) no
C51 C46 C47 C48 . . . . -1.1(2) no
C46 C51 C50 C49 . . . . 0.2(2) no
C46 C43 C44 C45 . . . . 179.43(15) no
C46 C43 C42 C41 . . . . -179.87(15) no
C46 C47 C48 C49 . . . . -1.0(2) no
O2 C37 C36 C35 . . . . -179.40(15) no
O2 C37 C38 C33 . . . . 179.82(15) no
N4 C49 C50 C51 . . . . 178.54(14) no
N4 C49 C48 C47 . . . . -178.13(14) no
N4 C58 C63 C62 . . . . 176.72(15) no
N4 C58 C59 C60 . . . . -176.73(15) no
N4 C52 C57 C56 . . . . -179.73(16) no
N4 C52 C53 C54 . . . . -178.66(16) no
C43 C46 C47 C48 . . . . 178.50(14) no
C43 C44 C45 C40 . . . . 0.5(3) no
C44 C43 C42 C41 . . . . 0.6(2) no
C49 N4 C58 C63 . . . . 60.6(2) no
C49 N4 C58 C59 . . . . -120.24(17) no
C49 N4 C52 C57 . . . . -151.86(16) no
C49 N4 C52 C53 . . . . 29.1(2) no
C37 C36 C35 C34 . . . . -0.1(2) no
C41 C40 C45 C44 . . . . 0.4(3) no
C50 C51 C46 C43 . . . . -178.08(14) no
C50 C51 C46 C47 . . . . 1.5(2) no
C50 C49 C48 C47 . . . . 2.7(2) no
C36 C37 C38 C33 . . . . 0.7(3) no
C40 C39 N3 C34 . . . . -179.77(14) no
C40 C41 C42 C43 . . . . 0.4(3) no
C61 C60 C59 C58 . . . . -0.4(3) no
C61 C62 C63 C58 . . . . 0.5(3) no
C47 C46 C43 C44 . . . . 167.54(15) no
C47 C46 C43 C42 . . . . -12.0(2) no
C58 N4 C49 C50 . . . . 23.7(2) no
C58 N4 C49 C48 . . . . -155.54(15) no
C58 N4 C52 C57 . . . . 38.2(2) no
C58 N4 C52 C53 . . . . -140.86(16) no
C34 C33 C38 C37 . . . . -0.6(3) no
C52 N4 C49 C50 . . . . -146.07(16) no
C52 N4 C49 C48 . . . . 34.7(2) no
C52 N4 C58 C63 . . . . -129.23(17) no
C52 N4 C58 C59 . . . . 49.9(2) no
C52 C57 C56 C55 . . . . -1.5(3) no
C33 S2 C39 N3 . . . . -0.18(13) no
C33 S2 C39 C40 . . . . 179.61(13) no
C33 C34 C35 C36 . . . . 0.2(2) no
C48 C49 C50 C51 . . . . -2.2(2) no
C42 C43 C44 C45 . . . . -1.0(2) no
C42 C41 C40 C39 . . . . 178.89(16) no
C42 C41 C40 C45 . . . . -0.9(3) no
C60 C61 C62 C63 . . . . 1.5(3) no
C57 C52 C53 C54 . . . . 2.3(3) no
C57 C56 C55 C54 . . . . 2.0(3) no
C38 C37 C36 C35 . . . . -0.3(3) no
C62 C61 C60 C59 . . . . -1.5(3) no
C53 C52 C57 C56 . . . . -0.6(3) no
C53 C54 C55 C56 . . . . -0.4(3) no
C35 C34 C33 S2 . . . . 178.99(12) no
C35 C34 C33 C38 . . . . 0.1(2) no
C63 C58 C59 C60 . . . . 2.4(2) no
C55 C54 C53 C52 . . . . -1.8(3) no
C59 C58 C63 C62 . . . . -2.4(2) no
C64 O2 C37 C36 . . . . -5.7(2) no
C64 O2 C37 C38 . . . . 175.14(16) no
_chemical_name_systematic        TZ-1C
_exptl_crystal_colour            cyan
_diffrn_ambient_temperature      101
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_chemical_properties_physical    acid
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_exp_4930
_database_code_depnum_ccdc_archive 'CCDC 1836998'
loop_
_audit_author_name
_audit_author_address
Frank
;ccdc
China
;
_audit_update_record             
;
2018-04-13 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;
_audit_creation_date             2017-04-27
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        TZ-1B
_chemical_formula_moiety         'C32 H24 N2 O S'
_chemical_formula_sum            'C32 H24 N2 O S'
_chemical_formula_weight         484.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.1910(8)
_cell_length_b                   11.321(2)
_cell_length_c                   23.832(4)
_cell_angle_alpha                99.689(16)
_cell_angle_beta                 94.889(11)
_cell_angle_gamma                115.002(13)
_cell_volume                     2418.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    107.1
_cell_measurement_theta_max      29.2366
_cell_measurement_theta_min      3.0788
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            cyan
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16839
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_diffrn_ambient_temperature      107.1
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9046 -119.0000    5.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega   -7.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827  -77.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
  3 omega   22.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827 -155.0000  -66.0000 74

#__ type_ start__ end____ width___ exp.time_
  4 omega   68.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827   37.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -44.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827  -37.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  6 omega   -5.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.9827   37.0000   90.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0186137000
_diffrn_orient_matrix_UB_12      0.0607282000
_diffrn_orient_matrix_UB_13      0.0201933000
_diffrn_orient_matrix_UB_21      -0.0144281000
_diffrn_orient_matrix_UB_22      0.0281869000
_diffrn_orient_matrix_UB_23      -0.0228104000
_diffrn_orient_matrix_UB_31      -0.0743740000
_diffrn_orient_matrix_UB_32      -0.0233960000
_diffrn_orient_matrix_UB_33      0.0038250000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6356
_reflns_number_total             9484
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         9484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1229
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.83745(7) 0.47961(6) 0.03118(3) 0.02163(17) Uani 1 1 d . . .
S2 S 0.58539(6) 0.57813(7) -0.05984(3) 0.02107(17) Uani 1 1 d . . .
N3 N 0.8681(2) 0.7283(2) -0.04670(9) 0.0181(5) Uani 1 1 d . . .
N1 N 0.68533(19) 0.26341(19) 0.06662(9) 0.0170(5) Uani 1 1 d . . .
O2 O 0.68676(18) 0.30420(18) -0.23806(8) 0.0270(5) Uani 1 1 d . . .
O1 O 0.76985(18) 0.71028(18) 0.23128(8) 0.0289(5) Uani 1 1 d . . .
C11 C 0.7316(2) 0.0370(2) -0.13260(11) 0.0164(6) Uani 1 1 d . . .
C42 C 0.6375(3) 0.8894(2) 0.09933(11) 0.0208(6) Uani 1 1 d . . .
H42 H 0.5520 0.8775 0.1138 0.025 Uiso 1 1 calc R . .
C2 C 0.7053(2) 0.3726(3) 0.10928(11) 0.0182(6) Uani 1 1 d . . .
C10 C 0.7899(2) 0.1752(2) -0.12821(11) 0.0203(6) Uani 1 1 d . . .
H10 H 0.8253 0.2098 -0.1595 0.024 Uiso 1 1 calc R . .
C14 C 0.7191(2) -0.0559(2) -0.18765(11) 0.0175(6) Uani 1 1 d . . .
C35 C 0.9272(3) 0.6059(3) -0.13001(12) 0.0211(6) Uani 1 1 d . . .
H35 H 1.0267 0.6653 -0.1214 0.025 Uiso 1 1 calc R . .
C12 C 0.6816(3) -0.0103(3) -0.08376(11) 0.0207(6) Uani 1 1 d . . .
H12 H 0.6427 -0.1015 -0.0852 0.025 Uiso 1 1 calc R . .
N4 N 0.8201(2) 1.3305(2) 0.34762(9) 0.0227(6) Uani 1 1 d . . .
C13 C 0.6889(2) 0.0762(2) -0.03347(11) 0.0205(6) Uani 1 1 d . . .
H13 H 0.6553 0.0421 -0.0019 0.025 Uiso 1 1 calc R . .
C9 C 0.7963(2) 0.2621(3) -0.07811(11) 0.0197(6) Uani 1 1 d . . .
H9 H 0.8342 0.3533 -0.0767 0.024 Uiso 1 1 calc R . .
C44 C 0.8967(3) 1.0137(3) 0.10234(11) 0.0209(6) Uani 1 1 d . . .
H44 H 0.9865 1.0868 0.1187 0.025 Uiso 1 1 calc R . .
C6 C 0.8140(2) 0.6185(3) 0.13778(12) 0.0213(6) Uani 1 1 d . . .
H6 H 0.8696 0.7020 0.1305 0.026 Uiso 1 1 calc R . .
C7 C 0.7491(2) 0.3043(2) 0.02274(11) 0.0165(6) Uani 1 1 d . . .
C38 C 0.6246(3) 0.4235(2) -0.15731(11) 0.0207(6) Uani 1 1 d . . .
H38 H 0.5251 0.3641 -0.1663 0.025 Uiso 1 1 calc R . .
C27 C 0.4534(3) -0.4993(3) -0.34496(11) 0.0221(6) Uani 1 1 d . . .
H27 H 0.4200 -0.4372 -0.3310 0.027 Uiso 1 1 calc R . .
C47 C 0.6605(3) 1.0949(3) 0.20273(11) 0.0220(6) Uani 1 1 d . . .
H47 H 0.5683 1.0435 0.1798 0.026 Uiso 1 1 calc R . .
N2 N 0.6936(2) -0.3157(2) -0.34458(9) 0.0219(5) Uani 1 1 d . . .
C43 C 0.7715(2) 0.9992(2) 0.12712(11) 0.0181(6) Uani 1 1 d . . .
C16 C 0.7042(2) -0.1038(2) -0.29214(11) 0.0204(6) Uani 1 1 d . . .
H16 H 0.7000 -0.0770 -0.3268 0.024 Uiso 1 1 calc R . .
C19 C 0.7092(2) -0.1837(2) -0.18881(11) 0.0184(6) Uani 1 1 d . . .
H19 H 0.7092 -0.2121 -0.1544 0.022 Uiso 1 1 calc R . .
C51 C 0.9207(3) 1.1737(2) 0.21831(11) 0.0216(6) Uani 1 1 d . . .
H51 H 1.0055 1.1751 0.2060 0.026 Uiso 1 1 calc R . .
C33 C 0.6802(2) 0.5324(2) -0.10943(11) 0.0185(6) Uani 1 1 d . . .
C58 C 0.9231(2) 1.4682(3) 0.36356(11) 0.0203(6) Uani 1 1 d . . .
C34 C 0.8300(2) 0.6247(2) -0.09518(11) 0.0185(6) Uani 1 1 d . . .
C39 C 0.7518(2) 0.7168(2) -0.02411(11) 0.0176(6) Uani 1 1 d . . .
C1 C 0.7866(2) 0.4997(3) 0.09837(11) 0.0185(6) Uani 1 1 d . . .
C36 C 0.8740(3) 0.4989(3) -0.17698(12) 0.0237(7) Uani 1 1 d . . .
H36 H 0.9386 0.4868 -0.2000 0.028 Uiso 1 1 calc R . .
C3 C 0.6454(3) 0.3634(3) 0.15992(11) 0.0223(6) Uani 1 1 d . . .
H3 H 0.5901 0.2802 0.1676 0.027 Uiso 1 1 calc R . .
C17 C 0.6989(2) -0.2290(3) -0.29232(11) 0.0193(6) Uani 1 1 d . . .
C8 C 0.7464(2) 0.2140(2) -0.02978(11) 0.0179(6) Uani 1 1 d . . .
C18 C 0.6992(2) -0.2695(3) -0.24024(11) 0.0196(6) Uani 1 1 d . . .
H18 H 0.6927 -0.3538 -0.2397 0.023 Uiso 1 1 calc R . .
C62 C 1.0456(3) 1.6809(3) 0.33810(13) 0.0310(7) Uani 1 1 d . . .
H62 H 1.0631 1.7316 0.3102 0.037 Uiso 1 1 calc R . .
C41 C 0.6306(3) 0.7989(2) 0.05083(11) 0.0203(6) Uani 1 1 d . . .
H41 H 0.5403 0.7276 0.0334 0.024 Uiso 1 1 calc R . .
C15 C 0.7157(2) -0.0188(2) -0.24053(11) 0.0193(6) Uani 1 1 d . . .
H15 H 0.7214 0.0650 -0.2413 0.023 Uiso 1 1 calc R . .
C40 C 0.7560(3) 0.8118(2) 0.02725(11) 0.0193(6) Uani 1 1 d . . .
C46 C 0.7844(3) 1.0913(2) 0.18248(11) 0.0186(6) Uani 1 1 d . . .
C50 C 0.9334(3) 1.2531(3) 0.27140(12) 0.0232(7) Uani 1 1 d . . .
H50 H 1.0259 1.3073 0.2938 0.028 Uiso 1 1 calc R . .
C37 C 0.7242(3) 0.4078(3) -0.19080(11) 0.0206(6) Uani 1 1 d . . .
C63 C 0.9480(3) 1.5457(3) 0.32255(12) 0.0250(7) Uani 1 1 d . . .
H63 H 0.8990 1.5069 0.2846 0.030 Uiso 1 1 calc R . .
C57 C 0.6781(3) 1.3397(3) 0.42538(12) 0.0235(6) Uani 1 1 d . . .
H57 H 0.7108 1.4310 0.4283 0.028 Uiso 1 1 calc R . .
C28 C 0.3601(3) -0.6342(3) -0.35620(12) 0.0241(7) Uani 1 1 d . . .
H28 H 0.2643 -0.6626 -0.3493 0.029 Uiso 1 1 calc R . .
C49 C 0.8085(3) 1.2525(2) 0.29158(11) 0.0198(6) Uani 1 1 d . . .
C5 C 0.7545(3) 0.6059(3) 0.18800(11) 0.0202(6) Uani 1 1 d . . .
C45 C 0.8893(3) 0.9222(2) 0.05446(11) 0.0211(6) Uani 1 1 d . . .
H45 H 0.9747 0.9340 0.0399 0.025 Uiso 1 1 calc R . .
C59 C 0.9991(3) 1.5279(3) 0.42014(12) 0.0267(7) Uani 1 1 d . . .
H59 H 0.9860 1.4765 0.4477 0.032 Uiso 1 1 calc R . .
C48 C 0.6722(3) 1.1736(3) 0.25619(12) 0.0250(7) Uani 1 1 d . . .
H48 H 0.5879 1.1734 0.2685 0.030 Uiso 1 1 calc R . .
C26 C 0.5980(3) -0.4558(2) -0.35452(11) 0.0197(6) Uani 1 1 d . . .
C29 C 0.4077(3) -0.7275(3) -0.37763(12) 0.0275(7) Uani 1 1 d . . .
H29 H 0.3433 -0.8183 -0.3861 0.033 Uiso 1 1 calc R . .
C31 C 0.6478(3) -0.5503(3) -0.37425(12) 0.0244(7) Uani 1 1 d . . .
H31 H 0.7451 -0.5225 -0.3792 0.029 Uiso 1 1 calc R . .
C32 C 0.8678(3) 0.8413(3) 0.22781(13) 0.0348(8) Uani 1 1 d . . .
H32A H 0.8372 0.8592 0.1923 0.052 Uiso 1 1 calc R . .
H32B H 0.9653 0.8486 0.2289 0.052 Uiso 1 1 calc R . .
H32C H 0.8672 0.9049 0.2599 0.052 Uiso 1 1 calc R . .
C4 C 0.6691(3) 0.4788(3) 0.19837(12) 0.0261(7) Uani 1 1 d . . .
H4 H 0.6280 0.4727 0.2318 0.031 Uiso 1 1 calc R . .
C20 C 0.7752(3) -0.2632(3) -0.38781(11) 0.0218(6) Uani 1 1 d . . .
C52 C 0.7263(3) 1.2681(3) 0.38550(11) 0.0206(6) Uani 1 1 d . . .
C64 C 0.5353(3) 0.2080(3) -0.25282(12) 0.0317(7) Uani 1 1 d . . .
H64A H 0.5230 0.1384 -0.2850 0.048 Uiso 1 1 calc R . .
H64B H 0.4763 0.2511 -0.2631 0.048 Uiso 1 1 calc R . .
H64C H 0.5051 0.1700 -0.2203 0.048 Uiso 1 1 calc R . .
C60 C 1.0944(3) 1.6643(3) 0.43564(13) 0.0322(8) Uani 1 1 d . . .
H60 H 1.1426 1.7036 0.4737 0.039 Uiso 1 1 calc R . .
C53 C 0.6768(3) 1.1315(3) 0.38245(12) 0.0297(7) Uani 1 1 d . . .
H53 H 0.7093 1.0824 0.3569 0.036 Uiso 1 1 calc R . .
C56 C 0.5828(3) 1.2766(3) 0.46041(12) 0.0263(7) Uani 1 1 d . . .
H56 H 0.5532 1.3261 0.4871 0.032 Uiso 1 1 calc R . .
C25 C 0.7264(3) -0.3308(3) -0.44577(12) 0.0277(7) Uani 1 1 d . . .
H25 H 0.6398 -0.4102 -0.4565 0.033 Uiso 1 1 calc R . .
C61 C 1.1178(3) 1.7416(3) 0.39522(14) 0.0322(8) Uani 1 1 d . . .
H61 H 1.1807 1.8328 0.4058 0.039 Uiso 1 1 calc R . .
C30 C 0.5516(3) -0.6858(3) -0.38641(12) 0.0278(7) Uani 1 1 d . . .
H30 H 0.5839 -0.7487 -0.4005 0.033 Uiso 1 1 calc R . .
C21 C 0.9053(3) -0.1447(3) -0.37264(13) 0.0273(7) Uani 1 1 d . . .
H21 H 0.9406 -0.0998 -0.3341 0.033 Uiso 1 1 calc R . .
C54 C 0.5796(3) 1.0688(3) 0.41722(13) 0.0362(8) Uani 1 1 d . . .
H54 H 0.5464 0.9775 0.4145 0.043 Uiso 1 1 calc R . .
C23 C 0.9339(4) -0.1605(3) -0.47250(15) 0.0429(9) Uani 1 1 d . . .
H23 H 0.9863 -0.1254 -0.5007 0.052 Uiso 1 1 calc R . .
C55 C 0.5307(3) 1.1405(3) 0.45625(12) 0.0338(8) Uani 1 1 d . . .
H55 H 0.4643 1.0977 0.4791 0.041 Uiso 1 1 calc R . .
C22 C 0.9823(3) -0.0936(3) -0.41512(14) 0.0351(8) Uani 1 1 d . . .
H22 H 1.0677 -0.0132 -0.4048 0.042 Uiso 1 1 calc R . .
C24 C 0.8072(3) -0.2797(3) -0.48767(13) 0.0387(8) Uani 1 1 d . . .
H24 H 0.7755 -0.3263 -0.5261 0.046 Uiso 1 1 calc R . .


_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
S1 C7 1.765(2) . ?
S1 C1 1.733(3) . ?
S2 C33 1.734(2) . ?
S2 C39 1.766(2) . ?
N3 C34 1.395(3) . ?
N3 C39 1.309(3) . ?
N1 C2 1.390(3) . ?
N1 C7 1.325(3) . ?
O2 C37 1.376(3) . ?
O2 C64 1.431(3) . ?
O1 C5 1.375(3) . ?
O1 C32 1.417(3) . ?
C11 C10 1.401(3) . ?
C11 C14 1.496(3) . ?
C11 C12 1.408(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.408(3) . ?
C42 C41 1.385(3) . ?
C2 C1 1.407(3) . ?
C2 C3 1.398(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.391(3) . ?
C14 C19 1.402(3) . ?
C14 C15 1.396(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.405(3) . ?
C35 C36 1.378(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
N4 C58 1.423(3) . ?
N4 C49 1.437(3) . ?
N4 C52 1.421(3) . ?
C13 H13 0.9300 . ?
C13 C8 1.399(3) . ?
C9 H9 0.9300 . ?
C9 C8 1.400(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.410(3) . ?
C44 C45 1.379(3) . ?
C6 H6 0.9300 . ?
C6 C1 1.408(3) . ?
C6 C5 1.388(3) . ?
C7 C8 1.467(3) . ?
C38 H38 0.9300 . ?
C38 C33 1.403(3) . ?
C38 C37 1.393(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(3) . ?
C27 C26 1.395(3) . ?
C47 H47 0.9300 . ?
C47 C46 1.403(3) . ?
C47 C48 1.390(3) . ?
N2 C17 1.432(3) . ?
N2 C26 1.431(3) . ?
N2 C20 1.429(3) . ?
C43 C46 1.496(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(4) . ?
C16 C15 1.391(3) . ?
C19 H19 0.9300 . ?
C19 C18 1.397(3) . ?
C51 H51 0.9300 . ?
C51 C46 1.401(3) . ?
C51 C50 1.384(3) . ?
C33 C34 1.408(3) . ?
C58 C63 1.390(4) . ?
C58 C59 1.395(4) . ?
C39 C40 1.471(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.404(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C17 C18 1.394(4) . ?
C18 H18 0.9300 . ?
C62 H62 0.9300 . ?
C62 C63 1.388(3) . ?
C62 C61 1.398(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.401(3) . ?
C15 H15 0.9300 . ?
C40 C45 1.404(3) . ?
C50 H50 0.9300 . ?
C50 C49 1.396(3) . ?
C63 H63 0.9300 . ?
C57 H57 0.9300 . ?
C57 C52 1.400(3) . ?
C57 C56 1.380(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C49 C48 1.392(3) . ?
C5 C4 1.410(3) . ?
C45 H45 0.9300 . ?
C59 H59 0.9300 . ?
C59 C60 1.394(3) . ?
C48 H48 0.9300 . ?
C26 C31 1.398(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.389(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C4 H4 0.9300 . ?
C20 C25 1.395(4) . ?
C20 C21 1.393(3) . ?
C52 C53 1.396(4) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C60 H60 0.9300 . ?
C60 C61 1.377(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.384(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.383(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.394(4) . ?
C61 H61 0.9300 . ?
C30 H30 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.387(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.393(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.381(4) . ?
C23 C24 1.380(4) . ?
C55 H55 0.9300 . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?

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
C1 S1 C7 89.96(12) . . ?
C33 S2 C39 89.32(12) . . ?
C39 N3 C34 110.4(2) . . ?
C7 N1 C2 110.3(2) . . ?
C37 O2 C64 116.71(19) . . ?
C5 O1 C32 117.5(2) . . ?
C10 C11 C14 121.0(2) . . ?
C10 C11 C12 117.1(2) . . ?
C12 C11 C14 121.9(2) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.3(2) . . ?
N1 C2 C1 116.3(2) . . ?
N1 C2 C3 124.5(2) . . ?
C3 C2 C1 119.1(2) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 121.5(2) . . ?
C9 C10 H10 119.2 . . ?
C19 C14 C11 122.0(2) . . ?
C15 C14 C11 121.0(2) . . ?
C15 C14 C19 117.0(2) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C36 C35 C34 119.5(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.2 . . ?
C58 N4 C49 119.5(2) . . ?
C52 N4 C58 121.6(2) . . ?
C52 N4 C49 118.9(2) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C8 120.8(2) . . ?
C8 C13 H13 119.6 . . ?
C10 C9 H9 119.6 . . ?
C10 C9 C8 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C45 C44 C43 121.6(2) . . ?
C1 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
C5 C6 C1 117.3(2) . . ?
N1 C7 S1 114.63(18) . . ?
N1 C7 C8 124.1(2) . . ?
C8 C7 S1 121.30(19) . . ?
C33 C38 H38 121.2 . . ?
C37 C38 H38 121.2 . . ?
C37 C38 C33 117.5(2) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.1(2) . . ?
C26 C27 H27 120.0 . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C48 C47 C46 121.7(2) . . ?
C26 N2 C17 118.9(2) . . ?
C20 N2 C17 120.9(2) . . ?
C20 N2 C26 120.1(2) . . ?
C42 C43 C44 116.7(2) . . ?
C42 C43 C46 122.3(2) . . ?
C44 C43 C46 120.8(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 C14 121.8(2) . . ?
C18 C19 H19 119.1 . . ?
C46 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C50 C51 C46 122.1(2) . . ?
C38 C33 S2 128.41(18) . . ?
C38 C33 C34 122.4(2) . . ?
C34 C33 S2 109.23(18) . . ?
C63 C58 N4 119.9(2) . . ?
C63 C58 C59 119.0(2) . . ?
C59 C58 N4 121.1(3) . . ?
N3 C34 C35 125.8(2) . . ?
N3 C34 C33 115.6(2) . . ?
C35 C34 C33 118.6(2) . . ?
N3 C39 S2 115.41(19) . . ?
N3 C39 C40 123.4(2) . . ?
C40 C39 S2 121.23(17) . . ?
C2 C1 S1 108.82(18) . . ?
C2 C1 C6 122.1(2) . . ?
C6 C1 S1 129.1(2) . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.3(2) . . ?
C37 C36 H36 119.4 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
C16 C17 N2 121.5(2) . . ?
C18 C17 N2 119.7(2) . . ?
C18 C17 C16 118.8(2) . . ?
C13 C8 C9 118.2(2) . . ?
C13 C8 C7 120.6(2) . . ?
C9 C8 C7 121.2(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C63 C62 H62 119.6 . . ?
C63 C62 C61 120.7(3) . . ?
C61 C62 H62 119.6 . . ?
C42 C41 H41 119.1 . . ?
C42 C41 C40 121.8(2) . . ?
C40 C41 H41 119.1 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C41 C40 C39 122.9(2) . . ?
C41 C40 C45 117.0(2) . . ?
C45 C40 C39 120.2(2) . . ?
C47 C46 C43 122.0(2) . . ?
C51 C46 C47 116.5(2) . . ?
C51 C46 C43 121.5(2) . . ?
C51 C50 H50 119.7 . . ?
C51 C50 C49 120.6(2) . . ?
C49 C50 H50 119.7 . . ?
O2 C37 C38 124.1(2) . . ?
O2 C37 C36 115.2(2) . . ?
C38 C37 C36 120.7(2) . . ?
C58 C63 H63 119.9 . . ?
C62 C63 C58 120.2(3) . . ?
C62 C63 H63 119.9 . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C52 120.8(3) . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C50 C49 N4 120.9(2) . . ?
C48 C49 N4 120.8(2) . . ?
C48 C49 C50 118.3(2) . . ?
O1 C5 C6 125.4(2) . . ?
O1 C5 C4 113.7(2) . . ?
C6 C5 C4 120.9(2) . . ?
C44 C45 C40 121.6(2) . . ?
C44 C45 H45 119.2 . . ?
C40 C45 H45 119.2 . . ?
C58 C59 H59 119.8 . . ?
C60 C59 C58 120.4(3) . . ?
C60 C59 H59 119.8 . . ?
C47 C48 C49 120.8(2) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C27 C26 N2 120.1(2) . . ?
C27 C26 C31 119.4(2) . . ?
C31 C26 N2 120.5(2) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.9(2) . . ?
C30 C29 H29 120.1 . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.8(2) . . ?
C30 C31 H31 120.1 . . ?
O1 C32 H32A 109.5 . . ?
O1 C32 H32B 109.5 . . ?
O1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C25 C20 N2 120.4(2) . . ?
C21 C20 N2 120.5(2) . . ?
C21 C20 C25 119.1(2) . . ?
C57 C52 N4 121.6(2) . . ?
C53 C52 N4 120.0(2) . . ?
C53 C52 C57 118.4(2) . . ?
O2 C64 H64A 109.5 . . ?
O2 C64 H64B 109.5 . . ?
O2 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.7(3) . . ?
C61 C60 H60 119.6 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.8 . . ?
C57 C56 H56 119.6 . . ?
C57 C56 C55 120.7(3) . . ?
C55 C56 H56 119.6 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C62 C61 H61 120.5 . . ?
C60 C61 C62 118.9(3) . . ?
C60 C61 H61 120.5 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.9(3) . . ?
C55 C54 H54 119.6 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.4(3) . . ?
C56 C55 C54 118.8(3) . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?

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
S1 C7 C8 C13 173.58(19) . . . . ?
S1 C7 C8 C9 -8.5(3) . . . . ?
S2 C33 C34 N3 -0.2(3) . . . . ?
S2 C33 C34 C35 179.9(2) . . . . ?
S2 C39 C40 C41 0.0(4) . . . . ?
S2 C39 C40 C45 -179.2(2) . . . . ?
N3 C39 C40 C41 179.6(3) . . . . ?
N3 C39 C40 C45 0.4(4) . . . . ?
N1 C2 C1 S1 0.8(3) . . . . ?
N1 C2 C1 C6 179.5(2) . . . . ?
N1 C2 C3 C4 -178.1(2) . . . . ?
N1 C7 C8 C13 -7.6(4) . . . . ?
N1 C7 C8 C9 170.3(2) . . . . ?
O1 C5 C4 C3 -178.6(2) . . . . ?
C11 C10 C9 C8 1.0(4) . . . . ?
C11 C14 C19 C18 -179.3(2) . . . . ?
C11 C14 C15 C16 180.0(2) . . . . ?
C11 C12 C13 C8 0.2(4) . . . . ?
C42 C43 C46 C47 -15.9(4) . . . . ?
C42 C43 C46 C51 160.8(3) . . . . ?
C42 C41 C40 C39 179.8(3) . . . . ?
C42 C41 C40 C45 -1.0(4) . . . . ?
C2 N1 C7 S1 -0.1(3) . . . . ?
C2 N1 C7 C8 -178.9(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C10 C11 C14 C19 158.2(2) . . . . ?
C10 C11 C14 C15 -22.3(3) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C10 C9 C8 C13 -0.5(4) . . . . ?
C10 C9 C8 C7 -178.4(2) . . . . ?
C14 C11 C10 C9 177.2(2) . . . . ?
C14 C11 C12 C13 -177.8(2) . . . . ?
C14 C19 C18 C17 0.0(3) . . . . ?
C35 C36 C37 O2 -178.7(3) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C12 C11 C10 C9 -0.9(4) . . . . ?
C12 C11 C14 C19 -23.7(3) . . . . ?
C12 C11 C14 C15 155.8(2) . . . . ?
C12 C13 C8 C9 -0.1(4) . . . . ?
C12 C13 C8 C7 177.9(2) . . . . ?
N4 C58 C63 C62 178.4(2) . . . . ?
N4 C58 C59 C60 -177.0(2) . . . . ?
N4 C49 C48 C47 -178.0(3) . . . . ?
N4 C52 C53 C54 -176.8(3) . . . . ?
C44 C43 C46 C47 168.4(3) . . . . ?
C44 C43 C46 C51 -14.9(4) . . . . ?
C6 C5 C4 C3 1.9(4) . . . . ?
C7 S1 C1 C2 -0.66(19) . . . . ?
C7 S1 C1 C6 -179.2(2) . . . . ?
C7 N1 C2 C1 -0.5(3) . . . . ?
C7 N1 C2 C3 176.7(2) . . . . ?
C38 C33 C34 N3 179.4(2) . . . . ?
C38 C33 C34 C35 -0.5(4) . . . . ?
C27 C28 C29 C30 1.8(4) . . . . ?
C27 C26 C31 C30 2.7(4) . . . . ?
N2 C17 C18 C19 177.96(19) . . . . ?
N2 C26 C31 C30 -176.8(2) . . . . ?
N2 C20 C25 C24 -179.4(3) . . . . ?
N2 C20 C21 C22 -178.9(3) . . . . ?
C43 C42 C41 C40 0.2(4) . . . . ?
C43 C44 C45 C40 1.5(4) . . . . ?
C16 C17 C18 C19 -2.0(3) . . . . ?
C19 C14 C15 C16 -0.5(3) . . . . ?
C51 C50 C49 N4 177.5(3) . . . . ?
C51 C50 C49 C48 -2.0(4) . . . . ?
C33 S2 C39 N3 -0.3(2) . . . . ?
C33 S2 C39 C40 179.4(2) . . . . ?
C33 C38 C37 O2 178.3(2) . . . . ?
C33 C38 C37 C36 -0.5(4) . . . . ?
C58 N4 C49 C50 50.1(4) . . . . ?
C58 N4 C49 C48 -130.5(3) . . . . ?
C58 N4 C52 C57 30.1(4) . . . . ?
C58 N4 C52 C53 -151.6(3) . . . . ?
C58 C59 C60 C61 -1.5(4) . . . . ?
C34 N3 C39 S2 0.2(3) . . . . ?
C34 N3 C39 C40 -179.5(2) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C39 S2 C33 C38 -179.3(3) . . . . ?
C39 S2 C33 C34 0.3(2) . . . . ?
C39 N3 C34 C35 179.9(3) . . . . ?
C39 N3 C34 C33 0.1(3) . . . . ?
C39 C40 C45 C44 179.4(3) . . . . ?
C1 S1 C7 N1 0.5(2) . . . . ?
C1 S1 C7 C8 179.3(2) . . . . ?
C1 C2 C3 C4 -1.0(4) . . . . ?
C1 C6 C5 O1 179.8(2) . . . . ?
C1 C6 C5 C4 -0.7(4) . . . . ?
C36 C35 C34 N3 -179.7(3) . . . . ?
C36 C35 C34 C33 0.2(4) . . . . ?
C3 C2 C1 S1 -176.55(19) . . . . ?
C3 C2 C1 C6 2.2(4) . . . . ?
C17 N2 C26 C27 46.2(3) . . . . ?
C17 N2 C26 C31 -134.3(3) . . . . ?
C17 N2 C20 C25 -152.2(3) . . . . ?
C17 N2 C20 C21 28.4(4) . . . . ?
C17 C16 C15 C14 -1.5(3) . . . . ?
C41 C42 C43 C44 1.5(4) . . . . ?
C41 C42 C43 C46 -174.4(3) . . . . ?
C41 C40 C45 C44 0.2(4) . . . . ?
C15 C14 C19 C18 1.2(3) . . . . ?
C15 C16 C17 N2 -177.2(2) . . . . ?
C15 C16 C17 C18 2.7(3) . . . . ?
C46 C47 C48 C49 0.4(4) . . . . ?
C46 C51 C50 C49 0.7(4) . . . . ?
C50 C51 C46 C47 1.1(4) . . . . ?
C50 C51 C46 C43 -175.8(3) . . . . ?
C50 C49 C48 C47 1.5(4) . . . . ?
C37 C38 C33 S2 -179.8(2) . . . . ?
C37 C38 C33 C34 0.7(4) . . . . ?
C63 C58 C59 C60 2.3(4) . . . . ?
C63 C62 C61 C60 2.1(4) . . . . ?
C57 C52 C53 C54 1.6(4) . . . . ?
C57 C56 C55 C54 1.9(4) . . . . ?
C28 C27 C26 N2 178.0(2) . . . . ?
C28 C27 C26 C31 -1.5(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C49 N4 C58 C63 37.2(4) . . . . ?
C49 N4 C58 C59 -143.6(3) . . . . ?
C49 N4 C52 C57 -148.8(3) . . . . ?
C49 N4 C52 C53 29.4(4) . . . . ?
C5 C6 C1 S1 177.1(2) . . . . ?
C5 C6 C1 C2 -1.3(4) . . . . ?
C45 C44 C43 C42 -2.3(4) . . . . ?
C45 C44 C43 C46 173.6(3) . . . . ?
C59 C58 C63 C62 -0.8(4) . . . . ?
C59 C60 C61 C62 -0.6(4) . . . . ?
C48 C47 C46 C43 175.2(3) . . . . ?
C48 C47 C46 C51 -1.6(4) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C26 N2 C17 C16 -138.7(2) . . . . ?
C26 N2 C17 C18 41.4(3) . . . . ?
C26 N2 C20 C25 24.1(4) . . . . ?
C26 N2 C20 C21 -155.3(3) . . . . ?
C26 C31 C30 C29 -1.7(4) . . . . ?
C32 O1 C5 C6 -7.7(4) . . . . ?
C32 O1 C5 C4 172.8(2) . . . . ?
C20 N2 C17 C16 37.7(3) . . . . ?
C20 N2 C17 C18 -142.2(2) . . . . ?
C20 N2 C26 C27 -130.1(3) . . . . ?
C20 N2 C26 C31 49.4(4) . . . . ?
C20 C25 C24 C23 -1.6(5) . . . . ?
C20 C21 C22 C23 -1.7(5) . . . . ?
C52 N4 C58 C63 -141.8(3) . . . . ?
C52 N4 C58 C59 37.4(4) . . . . ?
C52 N4 C49 C50 -130.9(3) . . . . ?
C52 N4 C49 C48 48.5(4) . . . . ?
C52 C57 C56 C55 -1.1(4) . . . . ?
C52 C53 C54 C55 -0.8(5) . . . . ?
C64 O2 C37 C38 0.0(4) . . . . ?
C64 O2 C37 C36 178.9(2) . . . . ?
C53 C54 C55 C56 -1.0(5) . . . . ?
C56 C57 C52 N4 177.7(2) . . . . ?
C56 C57 C52 C53 -0.7(4) . . . . ?
C25 C20 C21 C22 1.7(4) . . . . ?
C61 C62 C63 C58 -1.3(4) . . . . ?
C21 C20 C25 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 1.6(5) . . . . ?
C24 C23 C22 C21 0.0(5) . . . . ?

_chemical_properties_physical    aicd
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_exp_5325
_database_code_depnum_ccdc_archive 'CCDC 1836999'
loop_
_audit_author_name
_audit_author_address
Frank
;ccdc
China
;
_audit_update_record             
;
2018-04-13 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;
_audit_creation_date             2018-01-16
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H22 N2 S'
_chemical_formula_sum            'C31 H22 N2 S'
_chemical_formula_weight         454.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.1133(5)
_cell_length_b                   10.3101(4)
_cell_length_c                   23.8885(10)
_cell_angle_alpha                82.681(4)
_cell_angle_beta                 82.685(4)
_cell_angle_gamma                66.954(4)
_cell_volume                     2265.17(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4851
_cell_measurement_temperature    109.25(10)
_cell_measurement_theta_max      29.0620
_cell_measurement_theta_min      3.2810
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18089
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.25(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.8181
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00    6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -37.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  -77.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega   63.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335 -178.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   20.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -99.0000  120.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega  -29.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   57.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
  6 omega    2.00   86.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   66.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  178.0000 -120.0000 31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0329477000
_diffrn_orient_matrix_UB_12      0.0677506000
_diffrn_orient_matrix_UB_13      -0.0144040000
_diffrn_orient_matrix_UB_21      -0.0160986000
_diffrn_orient_matrix_UB_22      0.0312183000
_diffrn_orient_matrix_UB_23      0.0261057000
_diffrn_orient_matrix_UB_31      0.0671354000
_diffrn_orient_matrix_UB_32      0.0081432000
_diffrn_orient_matrix_UB_33      -0.0037107000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6968
_reflns_number_total             8898
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0583P)²+1.9700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1512
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.32915(7) 0.08894(8) 0.10337(3) 0.03965(19) Uani 1 1 d . . .
N2 N 0.0631(3) 0.2502(2) 0.07608(8) 0.0329(5) Uani 1 1 d . . .
C18 C 0.3177(2) 0.5008(2) -0.26211(10) 0.0256(5) Uani 1 1 d . . .
H18 H 0.2477 0.5399 -0.2878 0.031 Uiso 1 1 calc R . .
C7 C 0.2049(2) 0.2079(2) 0.05658(10) 0.0251(5) Uani 1 1 d . . .
C10 C 0.4395(3) 0.2675(3) -0.07164(11) 0.0282(5) Uani 1 1 d . . .
H10 H 0.5371 0.2386 -0.0837 0.034 Uiso 1 1 calc R . .
C26 C 0.4208(2) 0.6342(3) -0.36836(10) 0.0258(5) Uani 1 1 d . . .
C11 C 0.3373(2) 0.3603(2) -0.10787(10) 0.0250(5) Uani 1 1 d . . .
C6 C 0.0560(2) 0.1830(2) 0.13074(10) 0.0266(5) Uani 1 1 d . . .
C9 C 0.3982(2) 0.2182(3) -0.01856(11) 0.0296(6) Uani 1 1 d . . .
H9 H 0.4684 0.1571 0.0045 0.035 Uiso 1 1 calc R . .
C16 C 0.5616(2) 0.4287(3) -0.23942(10) 0.0292(5) Uani 1 1 d . . .
H16 H 0.6566 0.4188 -0.2500 0.035 Uiso 1 1 calc R . .
C14 C 0.3801(2) 0.4062(2) -0.16596(10) 0.0239(5) Uani 1 1 d . . .
C19 C 0.2791(2) 0.4636(2) -0.20657(10) 0.0258(5) Uani 1 1 d . . .
H19 H 0.1833 0.4771 -0.1958 0.031 Uiso 1 1 calc R . .
C8 C 0.2532(2) 0.2586(2) 0.00103(10) 0.0255(5) Uani 1 1 d . . .
C15 C 0.5220(2) 0.3925(3) -0.18419(10) 0.0284(5) Uani 1 1 d . . .
H15 H 0.5915 0.3579 -0.1582 0.034 Uiso 1 1 calc R . .
C1 C 0.1876(3) 0.0931(3) 0.15168(12) 0.0320(6) Uani 1 1 d . . .
C12 C 0.1923(3) 0.4039(3) -0.08685(10) 0.0317(6) Uani 1 1 d . . .
H12 H 0.1221 0.4687 -0.1090 0.038 Uiso 1 1 calc R . .
N1 N 0.5029(2) 0.5057(2) -0.33767(9) 0.0282(5) Uani 1 1 d . . .
C25 C 0.6631(3) 0.2588(3) -0.34307(11) 0.0347(6) Uani 1 1 d . . .
H25 H 0.6066 0.2335 -0.3133 0.042 Uiso 1 1 calc R . .
C31 C 0.3625(2) 0.7589(3) -0.34128(11) 0.0288(5) Uani 1 1 d . . .
H31 H 0.3748 0.7567 -0.3032 0.035 Uiso 1 1 calc R . .
C17 C 0.4602(2) 0.4801(2) -0.27966(10) 0.0255(5) Uani 1 1 d . . .
C27 C 0.3986(3) 0.6386(3) -0.42510(11) 0.0313(6) Uani 1 1 d . . .
H27 H 0.4326 0.5555 -0.4432 0.038 Uiso 1 1 calc R . .
C5 C -0.0734(3) 0.2025(3) 0.16286(12) 0.0371(6) Uani 1 1 d . . .
H5 H -0.1602 0.2615 0.1485 0.044 Uiso 1 1 calc R . .
C28 C 0.3257(3) 0.7670(3) -0.45449(11) 0.0361(6) Uani 1 1 d . . .
H28 H 0.3142 0.7697 -0.4927 0.043 Uiso 1 1 calc R . .
C13 C 0.1509(3) 0.3539(3) -0.03451(10) 0.0307(6) Uani 1 1 d . . .
H13 H 0.0534 0.3835 -0.0223 0.037 Uiso 1 1 calc R . .
C20 C 0.6238(2) 0.4003(3) -0.36398(11) 0.0283(5) Uani 1 1 d . . .
C2 C 0.1880(3) 0.0224(3) 0.20734(13) 0.0433(7) Uani 1 1 d . . .
H2 H 0.2733 -0.0373 0.2226 0.052 Uiso 1 1 calc R . .
C3 C 0.0544(3) 0.0475(3) 0.23734(12) 0.0390(7) Uani 1 1 d . . .
H3 H 0.0510 0.0033 0.2736 0.047 Uiso 1 1 calc R . .
C30 C 0.2862(3) 0.8861(3) -0.37074(12) 0.0341(6) Uani 1 1 d . . .
H30 H 0.2459 0.9686 -0.3522 0.041 Uiso 1 1 calc R . .
C21 C 0.7072(3) 0.4347(3) -0.40993(12) 0.0351(6) Uani 1 1 d . . .
H21 H 0.6818 0.5282 -0.4249 0.042 Uiso 1 1 calc R . .
C4 C -0.0726(3) 0.1350(3) 0.21537(13) 0.0421(7) Uani 1 1 d . . .
H4 H -0.1595 0.1482 0.2369 0.050 Uiso 1 1 calc R . .
C29 C 0.2699(3) 0.8907(3) -0.42791(12) 0.0378(7) Uani 1 1 d . . .
H29 H 0.2217 0.9764 -0.4481 0.045 Uiso 1 1 calc R . .
C22 C 0.8278(3) 0.3297(3) -0.43332(14) 0.0450(8) Uani 1 1 d . . .
H22 H 0.8818 0.3531 -0.4645 0.054 Uiso 1 1 calc R . .
C24 C 0.7854(3) 0.1558(3) -0.36625(13) 0.0446(8) Uani 1 1 d . . .
H24 H 0.8116 0.0620 -0.3516 0.053 Uiso 1 1 calc R . .
C23 C 0.8690(3) 0.1913(3) -0.41108(14) 0.0507(9) Uani 1 1 d . . .
H23 H 0.9524 0.1222 -0.4261 0.061 Uiso 1 1 calc R . .
S2 S 0.58639(10) 0.32958(11) 0.09536(4) 0.0273(2) Uani 0.7074(18) 1 d P A 1
C42 C 0.8526(2) 0.3381(2) -0.11530(10) 0.0226(5) Uani 1 1 d . . .
N4 N 0.7510(3) 0.0746(4) 0.07125(13) 0.0262(7) Uani 0.7074(18) 1 d P A 1
C47 C 0.9218(2) 0.5648(2) -0.24509(10) 0.0237(5) Uani 1 1 d . . .
H47 H 0.9143 0.6576 -0.2543 0.028 Uiso 1 1 calc R . .
C45 C 0.8944(2) 0.3843(2) -0.17372(10) 0.0217(5) Uani 1 1 d . . .
N3 N 1.0124(2) 0.5117(2) -0.34296(8) 0.0243(4) Uani 1 1 d . . .
C57 C 1.1241(2) 0.4144(2) -0.37683(10) 0.0225(5) Uani 1 1 d . . .
C49 C 0.9794(2) 0.3310(2) -0.27145(10) 0.0266(5) Uani 1 1 d . . .
H49 H 1.0091 0.2658 -0.2986 0.032 Uiso 1 1 calc R . .
C46 C 0.8834(2) 0.5231(2) -0.19032(10) 0.0237(5) Uani 1 1 d . . .
H46 H 0.8492 0.5894 -0.1636 0.028 Uiso 1 1 calc R . .
C38 C 0.7121(2) 0.2007(2) 0.05060(10) 0.0250(5) Uani 1 1 d . . .
C41 C 0.7661(3) 0.4351(3) -0.07680(10) 0.0279(5) Uani 1 1 d . A .
H41 H 0.7376 0.5313 -0.0877 0.033 Uiso 1 1 calc R . .
C56 C 0.7739(2) 0.6941(2) -0.36028(10) 0.0226(5) Uani 1 1 d . . .
H56 H 0.7302 0.6421 -0.3358 0.027 Uiso 1 1 calc R . .
C48 C 0.9718(2) 0.4688(2) -0.28699(10) 0.0223(5) Uani 1 1 d . . .
C58 C 1.2460(2) 0.3129(2) -0.35326(10) 0.0271(5) Uani 1 1 d . . .
H58 H 1.2547 0.3079 -0.3147 0.033 Uiso 1 1 calc R . .
C50 C 0.9435(2) 0.2905(2) -0.21638(10) 0.0258(5) Uani 1 1 d . . .
H50 H 0.9521 0.1973 -0.2071 0.031 Uiso 1 1 calc R . .
C52 C 0.9872(3) 0.7257(3) -0.40480(11) 0.0293(5) Uani 1 1 d . . .
H52 H 1.0871 0.6956 -0.4097 0.035 Uiso 1 1 calc R . .
C40 C 0.7217(3) 0.3921(3) -0.02303(10) 0.0291(5) Uani 1 1 d . . .
H40 H 0.6645 0.4595 0.0015 0.035 Uiso 1 1 calc R A .
C55 C 0.6898(2) 0.8209(2) -0.38833(10) 0.0263(5) Uani 1 1 d . . .
H55 H 0.5899 0.8538 -0.3822 0.032 Uiso 1 1 calc R . .
C62 C 1.1152(3) 0.4187(3) -0.43473(10) 0.0272(5) Uani 1 1 d . . .
H62 H 1.0347 0.4854 -0.4513 0.033 Uiso 1 1 calc R . .
C60 C 1.3443(3) 0.2253(3) -0.44459(11) 0.0324(6) Uani 1 1 d . . .
H60 H 1.4176 0.1626 -0.4670 0.039 Uiso 1 1 calc R . .
C39 C 0.7620(2) 0.2486(2) -0.00525(10) 0.0249(5) Uani 1 1 d . A .
C37 C 0.6796(3) 0.0578(3) 0.12709(11) 0.0338(6) Uani 1 1 d . . .
C61 C 1.2243(3) 0.3253(3) -0.46817(11) 0.0324(6) Uani 1 1 d . . .
H61 H 1.2165 0.3301 -0.5068 0.039 Uiso 1 1 calc R . .
C32 C 0.5905(3) 0.1913(3) 0.14275(11) 0.0303(6) Uani 1 1 d . A .
C44 C 0.8512(3) 0.1508(3) -0.04298(10) 0.0311(6) Uani 1 1 d . . .
H44 H 0.8814 0.0546 -0.0318 0.037 Uiso 1 1 calc R A .
C59 C 1.3541(3) 0.2197(3) -0.38697(11) 0.0320(6) Uani 1 1 d . . .
H59 H 1.4345 0.1523 -0.3707 0.038 Uiso 1 1 calc R . .
C43 C 0.8954(3) 0.1945(3) -0.09652(10) 0.0304(6) Uani 1 1 d . A .
H43 H 0.9549 0.1270 -0.1207 0.036 Uiso 1 1 calc R . .
C51 C 0.9238(2) 0.6451(2) -0.36894(10) 0.0231(5) Uani 1 1 d . . .
C54 C 0.7532(3) 0.8984(3) -0.42529(11) 0.0318(6) Uani 1 1 d . . .
H54 H 0.6966 0.9820 -0.4447 0.038 Uiso 1 1 calc R . .
C53 C 0.9029(3) 0.8499(3) -0.43315(12) 0.0343(6) Uani 1 1 d . . .
H53 H 0.9464 0.9018 -0.4578 0.041 Uiso 1 1 calc R . .
C36 C 0.6932(4) -0.0613(3) 0.16058(17) 0.0558(9) Uani 1 1 d . A .
H36 H 0.7549 -0.1489 0.1487 0.067 Uiso 1 1 calc R . .
C33 C 0.5093(3) 0.2043(4) 0.19656(15) 0.0574(10) Uani 1 1 d . . .
H33 H 0.4486 0.2913 0.2093 0.069 Uiso 1 1 calc R A .
C34 C 0.5284(4) 0.0719(6) 0.22980(13) 0.0713(13) Uani 1 1 d . A .
H34 H 0.4783 0.0715 0.2653 0.086 Uiso 1 1 calc R . .
C35 C 0.6202(5) -0.0534(4) 0.20911(19) 0.0673(11) Uani 1 1 d . . .
H35 H 0.6303 -0.1370 0.2314 0.081 Uiso 1 1 calc R A .
S3 S 0.7727(3) 0.0062(3) 0.06994(10) 0.0273(2) Uani 0.2926(18) 1 d P A 2
N5 N 0.6247(9) 0.2664(9) 0.0858(3) 0.0262(7) Uani 0.2926(18) 1 d P A 2


_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
S1 C7 1.770(2) . ?
S1 C1 1.711(3) . ?
N2 C7 1.363(3) . ?
N2 C6 1.405(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C18 C17 1.389(3) . ?
C7 C8 1.460(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.405(3) . ?
C10 C9 1.381(4) . ?
C26 N1 1.424(3) . ?
C26 C31 1.393(3) . ?
C26 C27 1.394(3) . ?
C11 C14 1.475(3) . ?
C11 C12 1.400(3) . ?
C6 C1 1.402(3) . ?
C6 C5 1.385(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.393(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.377(3) . ?
C16 C17 1.397(3) . ?
C14 C19 1.403(3) . ?
C14 C15 1.403(3) . ?
C19 H19 0.9300 . ?
C8 C13 1.404(3) . ?
C15 H15 0.9300 . ?
C1 C2 1.432(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(4) . ?
N1 C17 1.421(3) . ?
N1 C20 1.418(3) . ?
C25 H25 0.9300 . ?
C25 C20 1.396(4) . ?
C25 C24 1.382(4) . ?
C31 H31 0.9300 . ?
C31 C30 1.386(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.354(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(4) . ?
C13 H13 0.9300 . ?
C20 C21 1.393(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.389(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(4) . ?
C4 H4 0.9300 . ?
C29 H29 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.381(5) . ?
C23 H23 0.9300 . ?
S2 C38 1.794(2) . ?
S2 C32 1.694(3) . ?
C42 C45 1.480(3) . ?
C42 C41 1.398(3) . ?
C42 C43 1.399(3) . ?
N4 C38 1.254(4) . ?
N4 C37 1.457(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.380(3) . ?
C47 C48 1.403(3) . ?
C45 C46 1.400(3) . ?
C45 C50 1.403(3) . ?
N3 C57 1.423(3) . ?
N3 C48 1.416(3) . ?
N3 C51 1.428(3) . ?
C57 C58 1.395(3) . ?
C57 C62 1.392(3) . ?
C49 H49 0.9300 . ?
C49 C48 1.397(3) . ?
C49 C50 1.376(3) . ?
C46 H46 0.9300 . ?
C38 C39 1.461(3) . ?
C38 S3 1.866(4) . ?
C38 N5 1.198(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.383(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.390(3) . ?
C56 C51 1.394(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.385(3) . ?
C50 H50 0.9300 . ?
C52 H52 0.9300 . ?
C52 C51 1.390(3) . ?
C52 C53 1.377(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.396(3) . ?
C55 H55 0.9300 . ?
C55 C54 1.381(3) . ?
C62 H62 0.9300 . ?
C62 C61 1.387(3) . ?
C60 H60 0.9300 . ?
C60 C61 1.378(3) . ?
C60 C59 1.385(4) . ?
C39 C44 1.398(3) . ?
C37 C32 1.387(3) . ?
C37 C36 1.346(4) . ?
C37 S3 1.580(4) . ?
C61 H61 0.9300 . ?
C32 C33 1.426(4) . ?
C32 N5 1.545(8) . ?
C44 H44 0.9300 . ?
C44 C43 1.380(3) . ?
C59 H59 0.9300 . ?
C43 H43 0.9300 . ?
C54 H54 0.9300 . ?
C54 C53 1.391(4) . ?
C53 H53 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.286(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.445(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.371(6) . ?
C35 H35 0.9300 . ?

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
C1 S1 C7 89.13(12) . . ?
C7 N2 C6 107.5(2) . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
N2 C7 S1 115.90(18) . . ?
N2 C7 C8 122.6(2) . . ?
C8 C7 S1 121.51(16) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(2) . . ?
C31 C26 N1 119.3(2) . . ?
C31 C26 C27 119.1(2) . . ?
C27 C26 N1 121.6(2) . . ?
C10 C11 C14 121.8(2) . . ?
C12 C11 C10 116.8(2) . . ?
C12 C11 C14 121.4(2) . . ?
C1 C6 N2 116.6(2) . . ?
C5 C6 N2 122.6(2) . . ?
C5 C6 C1 120.8(2) . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.1(2) . . ?
C8 C9 H9 119.5 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(2) . . ?
C17 C16 H16 119.7 . . ?
C19 C14 C11 120.8(2) . . ?
C19 C14 C15 116.4(2) . . ?
C15 C14 C11 122.8(2) . . ?
C18 C19 C14 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C14 C19 H19 119.0 . . ?
C9 C8 C7 122.8(2) . . ?
C9 C8 C13 117.6(2) . . ?
C13 C8 C7 119.6(2) . . ?
C16 C15 C14 122.0(2) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C6 C1 S1 110.9(2) . . ?
C6 C1 C2 119.4(2) . . ?
C2 C1 S1 129.7(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(2) . . ?
C13 C12 H12 119.1 . . ?
C17 N1 C26 119.36(19) . . ?
C20 N1 C26 121.7(2) . . ?
C20 N1 C17 118.95(19) . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C20 120.5(3) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C18 C17 C16 118.6(2) . . ?
C18 C17 N1 120.7(2) . . ?
C16 C17 N1 120.7(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C8 C13 H13 119.4 . . ?
C12 C13 C8 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C25 C20 N1 119.8(2) . . ?
C21 C20 N1 121.5(2) . . ?
C21 C20 C25 118.7(2) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 H2 121.7 . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C28 C29 C30 119.4(2) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C32 S2 C38 86.50(13) . . ?
C41 C42 C45 121.8(2) . . ?
C41 C42 C43 116.9(2) . . ?
C43 C42 C45 121.3(2) . . ?
C38 N4 C37 113.5(3) . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.9(2) . . ?
C48 C47 H47 119.6 . . ?
C46 C45 C42 122.9(2) . . ?
C46 C45 C50 116.1(2) . . ?
C50 C45 C42 121.0(2) . . ?
C57 N3 C51 119.15(19) . . ?
C48 N3 C57 120.67(18) . . ?
C48 N3 C51 119.20(18) . . ?
C58 C57 N3 121.2(2) . . ?
C62 C57 N3 120.66(19) . . ?
C62 C57 C58 118.1(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C50 C49 C48 120.7(2) . . ?
C47 C46 C45 122.1(2) . . ?
C47 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
S2 C38 S3 122.91(16) . . ?
N4 C38 S2 115.5(2) . . ?
N4 C38 C39 125.5(2) . . ?
N4 C38 S3 8.76(18) . . ?
C39 C38 S2 118.98(17) . . ?
C39 C38 S3 117.96(19) . . ?
N5 C38 S2 11.7(4) . . ?
N5 C38 N4 104.2(4) . . ?
N5 C38 C39 130.2(4) . . ?
N5 C38 S3 111.4(4) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 C42 121.9(2) . . ?
C40 C41 H41 119.0 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C51 119.9(2) . . ?
C51 C56 H56 120.1 . . ?
C47 C48 N3 120.6(2) . . ?
C49 C48 C47 117.7(2) . . ?
C49 C48 N3 121.7(2) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(2) . . ?
C59 C58 H58 119.8 . . ?
C45 C50 H50 118.7 . . ?
C49 C50 C45 122.6(2) . . ?
C49 C50 H50 118.7 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C53 C52 C51 120.4(2) . . ?
C41 C40 H40 119.7 . . ?
C41 C40 C39 120.7(2) . . ?
C39 C40 H40 119.7 . . ?
C56 C55 H55 119.7 . . ?
C54 C55 C56 120.6(2) . . ?
C54 C55 H55 119.7 . . ?
C57 C62 H62 119.5 . . ?
C61 C62 C57 121.0(2) . . ?
C61 C62 H62 119.5 . . ?
C61 C60 H60 120.6 . . ?
C61 C60 C59 118.9(2) . . ?
C59 C60 H60 120.6 . . ?
C40 C39 C38 121.6(2) . . ?
C40 C39 C44 117.8(2) . . ?
C44 C39 C38 120.6(2) . . ?
N4 C37 S3 24.48(13) . . ?
C32 C37 N4 107.9(3) . . ?
C32 C37 S3 131.8(3) . . ?
C36 C37 N4 129.3(3) . . ?
C36 C37 C32 122.8(3) . . ?
C36 C37 S3 105.3(3) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 C62 120.5(2) . . ?
C60 C61 H61 119.7 . . ?
C37 C32 S2 116.5(2) . . ?
C37 C32 C33 119.1(3) . . ?
C37 C32 N5 93.5(4) . . ?
C33 C32 S2 124.4(2) . . ?
C33 C32 N5 147.4(4) . . ?
N5 C32 S2 23.2(3) . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.2(2) . . ?
C43 C44 H44 119.4 . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 121.0(2) . . ?
C60 C59 H59 119.5 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.5(2) . . ?
C44 C43 H43 119.3 . . ?
C56 C51 N3 121.0(2) . . ?
C52 C51 N3 119.7(2) . . ?
C52 C51 C56 119.3(2) . . ?
C55 C54 H54 120.4 . . ?
C55 C54 C53 119.2(2) . . ?
C53 C54 H54 120.4 . . ?
C52 C53 C54 120.6(2) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.7(3) . . ?
C35 C36 H36 120.2 . . ?
C32 C33 H33 122.6 . . ?
C32 C33 C34 114.9(3) . . ?
C34 C33 H33 122.6 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 123.5(4) . . ?
C36 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
C37 S3 C38 81.97(18) . . ?
C38 N5 C32 120.8(7) . . ?

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
S1 C7 C8 C9 -0.4(3) . . . . ?
S1 C7 C8 C13 -179.46(18) . . . . ?
S1 C1 C2 C3 179.4(2) . . . . ?
N2 C7 C8 C9 178.5(2) . . . . ?
N2 C7 C8 C13 -0.6(3) . . . . ?
N2 C6 C1 S1 0.4(3) . . . . ?
N2 C6 C1 C2 179.4(2) . . . . ?
N2 C6 C5 C4 -179.7(2) . . . . ?
C7 S1 C1 C6 -0.40(18) . . . . ?
C7 S1 C1 C2 -179.3(3) . . . . ?
C7 N2 C6 C1 -0.1(3) . . . . ?
C7 N2 C6 C5 -179.7(2) . . . . ?
C7 C8 C13 C12 179.8(2) . . . . ?
C10 C11 C14 C19 161.4(2) . . . . ?
C10 C11 C14 C15 -17.0(3) . . . . ?
C10 C11 C12 C13 -2.9(4) . . . . ?
C10 C9 C8 C7 179.3(2) . . . . ?
C10 C9 C8 C13 -1.6(4) . . . . ?
C26 N1 C17 C18 48.0(3) . . . . ?
C26 N1 C17 C16 -134.4(2) . . . . ?
C26 N1 C20 C25 -152.3(2) . . . . ?
C26 N1 C20 C21 29.1(3) . . . . ?
C26 C31 C30 C29 -1.4(4) . . . . ?
C26 C27 C28 C29 -2.3(4) . . . . ?
C11 C10 C9 C8 0.2(4) . . . . ?
C11 C14 C19 C18 -176.6(2) . . . . ?
C11 C14 C15 C16 176.3(2) . . . . ?
C11 C12 C13 C8 1.6(4) . . . . ?
C6 N2 C7 S1 -0.2(2) . . . . ?
C6 N2 C7 C8 -179.1(2) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
C9 C10 C11 C14 -176.0(2) . . . . ?
C9 C10 C11 C12 2.1(3) . . . . ?
C9 C8 C13 C12 0.7(4) . . . . ?
C14 C11 C12 C13 175.2(2) . . . . ?
C19 C18 C17 C16 -3.5(3) . . . . ?
C19 C18 C17 N1 174.1(2) . . . . ?
C19 C14 C15 C16 -2.2(3) . . . . ?
C15 C16 C17 C18 3.3(4) . . . . ?
C15 C16 C17 N1 -174.4(2) . . . . ?
C15 C14 C19 C18 1.9(3) . . . . ?
C1 S1 C7 N2 0.37(18) . . . . ?
C1 S1 C7 C8 179.3(2) . . . . ?
C1 C6 C5 C4 0.7(4) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C12 C11 C14 C19 -16.6(3) . . . . ?
C12 C11 C14 C15 164.9(2) . . . . ?
N1 C26 C31 C30 177.8(2) . . . . ?
N1 C26 C27 C28 -176.0(2) . . . . ?
N1 C20 C21 C22 177.6(2) . . . . ?
C25 C20 C21 C22 -1.1(4) . . . . ?
C25 C24 C23 C22 -1.4(4) . . . . ?
C31 C26 N1 C17 37.4(3) . . . . ?
C31 C26 N1 C20 -144.7(2) . . . . ?
C31 C26 C27 C28 3.3(4) . . . . ?
C31 C30 C29 C28 2.3(4) . . . . ?
C17 C18 C19 C14 0.9(4) . . . . ?
C17 C16 C15 C14 -0.4(4) . . . . ?
C17 N1 C20 C25 25.7(3) . . . . ?
C17 N1 C20 C21 -153.0(2) . . . . ?
C27 C26 N1 C17 -143.4(2) . . . . ?
C27 C26 N1 C20 34.6(3) . . . . ?
C27 C26 C31 C30 -1.4(4) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C5 C6 C1 S1 179.99(19) . . . . ?
C5 C6 C1 C2 -1.0(4) . . . . ?
C20 N1 C17 C18 -129.9(2) . . . . ?
C20 N1 C17 C16 47.7(3) . . . . ?
C20 C25 C24 C23 -1.1(4) . . . . ?
C20 C21 C22 C23 -1.4(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C21 C22 C23 C24 2.7(4) . . . . ?
C24 C25 C20 N1 -176.3(2) . . . . ?
C24 C25 C20 C21 2.4(3) . . . . ?
S2 C38 C39 C40 4.2(3) . . . . ?
S2 C38 C39 C44 -175.09(18) . . . . ?
S2 C38 S3 C37 -5.11(19) . . . . ?
S2 C38 N5 C32 -162(2) . . . . ?
S2 C32 C33 C34 179.3(2) . . . . ?
S2 C32 N5 C38 170.4(13) . . . . ?
C42 C45 C46 C47 -179.45(19) . . . . ?
C42 C45 C50 C49 178.2(2) . . . . ?
C42 C41 C40 C39 -0.2(4) . . . . ?
N4 C38 C39 C40 -174.8(3) . . . . ?
N4 C38 C39 C44 5.9(4) . . . . ?
N4 C38 S3 C37 28.2(11) . . . . ?
N4 C38 N5 C32 3.1(7) . . . . ?
N4 C37 C32 S2 0.9(3) . . . . ?
N4 C37 C32 C33 -179.1(2) . . . . ?
N4 C37 C32 N5 3.3(4) . . . . ?
N4 C37 C36 C35 179.7(3) . . . . ?
N4 C37 S3 C38 -8.6(3) . . . . ?
C45 C42 C41 C40 177.1(2) . . . . ?
C45 C42 C43 C44 -177.0(2) . . . . ?
N3 C57 C58 C59 -179.6(2) . . . . ?
N3 C57 C62 C61 179.3(2) . . . . ?
C57 N3 C48 C47 148.0(2) . . . . ?
C57 N3 C48 C49 -32.1(3) . . . . ?
C57 N3 C51 C56 130.4(2) . . . . ?
C57 N3 C51 C52 -47.6(3) . . . . ?
C57 C58 C59 C60 0.4(4) . . . . ?
C57 C62 C61 C60 0.2(4) . . . . ?
C46 C47 C48 N3 -179.29(19) . . . . ?
C46 C47 C48 C49 0.8(3) . . . . ?
C46 C45 C50 C49 0.1(3) . . . . ?
C38 S2 C32 C37 0.40(19) . . . . ?
C38 S2 C32 C33 -179.5(2) . . . . ?
C38 S2 C32 N5 -5.5(7) . . . . ?
C38 N4 C37 C32 -2.5(3) . . . . ?
C38 N4 C37 C36 178.5(3) . . . . ?
C38 N4 C37 S3 166.1(6) . . . . ?
C38 C39 C44 C43 177.9(2) . . . . ?
C41 C42 C45 C46 16.7(3) . . . . ?
C41 C42 C45 C50 -161.2(2) . . . . ?
C41 C42 C43 C44 1.6(3) . . . . ?
C41 C40 C39 C38 -177.7(2) . . . . ?
C41 C40 C39 C44 1.6(3) . . . . ?
C56 C55 C54 C53 -1.6(4) . . . . ?
C48 C47 C46 C45 1.0(3) . . . . ?
C48 N3 C57 C58 -37.3(3) . . . . ?
C48 N3 C57 C62 143.3(2) . . . . ?
C48 N3 C51 C56 -38.3(3) . . . . ?
C48 N3 C51 C52 143.7(2) . . . . ?
C48 C49 C50 C45 1.7(3) . . . . ?
C58 C57 C62 C61 -0.2(4) . . . . ?
C50 C45 C46 C47 -1.4(3) . . . . ?
C50 C49 C48 C47 -2.1(3) . . . . ?
C50 C49 C48 N3 178.0(2) . . . . ?
C40 C39 C44 C43 -1.5(3) . . . . ?
C55 C56 C51 N3 -176.7(2) . . . . ?
C55 C56 C51 C52 1.3(3) . . . . ?
C55 C54 C53 C52 0.4(4) . . . . ?
C62 C57 C58 C59 -0.1(3) . . . . ?
C39 C38 S3 C37 179.29(19) . . . . ?
C39 C38 N5 C32 -179.4(3) . . . . ?
C39 C44 C43 C42 -0.1(4) . . . . ?
C37 N4 C38 S2 2.9(3) . . . . ?
C37 N4 C38 C39 -178.0(2) . . . . ?
C37 N4 C38 S3 -146.4(13) . . . . ?
C37 N4 C38 N5 -0.4(5) . . . . ?
C37 C32 C33 C34 -0.6(4) . . . . ?
C37 C32 N5 C38 -4.3(6) . . . . ?
C37 C36 C35 C34 -0.8(5) . . . . ?
C61 C60 C59 C58 -0.3(4) . . . . ?
C32 S2 C38 N4 -2.0(2) . . . . ?
C32 S2 C38 C39 178.92(19) . . . . ?
C32 S2 C38 S3 3.36(17) . . . . ?
C32 S2 C38 N5 13.9(18) . . . . ?
C32 C37 C36 C35 0.7(4) . . . . ?
C32 C37 S3 C38 6.1(3) . . . . ?
C32 C33 C34 C35 0.6(4) . . . . ?
C59 C60 C61 C62 0.0(4) . . . . ?
C43 C42 C45 C46 -164.8(2) . . . . ?
C43 C42 C45 C50 17.3(3) . . . . ?
C43 C42 C41 C40 -1.4(3) . . . . ?
C51 N3 C57 C58 154.2(2) . . . . ?
C51 N3 C57 C62 -25.3(3) . . . . ?
C51 N3 C48 C47 -43.4(3) . . . . ?
C51 N3 C48 C49 136.5(2) . . . . ?
C51 C56 C55 C54 0.7(3) . . . . ?
C51 C52 C53 C54 1.6(4) . . . . ?
C53 C52 C51 N3 175.6(2) . . . . ?
C53 C52 C51 C56 -2.5(4) . . . . ?
C36 C37 C32 S2 -179.9(2) . . . . ?
C36 C37 C32 C33 0.0(4) . . . . ?
C36 C37 C32 N5 -177.6(4) . . . . ?
C36 C37 S3 C38 -178.7(2) . . . . ?
C33 C32 N5 C38 179.6(4) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
S3 C38 C39 C40 -179.99(19) . . . . ?
S3 C38 C39 C44 0.7(3) . . . . ?
S3 C38 N5 C32 8.3(7) . . . . ?
S3 C37 C32 S2 -5.4(4) . . . . ?
S3 C37 C32 C33 174.5(2) . . . . ?
S3 C37 C32 N5 -3.1(4) . . . . ?
S3 C37 C36 C35 -175.1(3) . . . . ?
N5 C38 C39 C40 8.2(6) . . . . ?
N5 C38 C39 C44 -171.2(5) . . . . ?
N5 C38 S3 C37 -7.4(4) . . . . ?
N5 C32 C33 C34 174.9(6) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1837000'
loop_
_audit_author_name
_audit_author_address
Frank
;ccdc
China
;
_audit_update_record             
;
2018-04-13 deposited with the CCDC.	2019-03-08 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        TZ-3
_chemical_formula_moiety         'C31 H21 F N2 S'
_chemical_formula_sum            'C31 H21 F N2 S'
_chemical_formula_weight         472.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1027(8)
_cell_length_b                   10.4117(9)
_cell_length_c                   23.9864(17)
_cell_angle_alpha                84.600(3)
_cell_angle_beta                 82.776(2)
_cell_angle_gamma                66.337(3)
_cell_volume                     2289.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3647
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.510
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.5724.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.1230
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16904
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4432
_reflns_number_total             8056
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8056
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²+3.1193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2355
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C27A-N2A
 1.35 with sigma of 0.02
 C25-N2
 1.36 with sigma of 0.02
 S1-C25
 1.72 with sigma of 0.02
 C25-S1A
 1.72 with sigma of 0.02
 N2-C26
 1.37 with sigma of 0.02
 C26A-S1A
 1.7 with sigma of 0.02
 S1-C27
 1.7 with sigma of 0.02
 N2A-C25
 1.23 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C62) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(F2) \\sim Ueq,
Uanis(F2A) \\sim Ueq, Uanis(C57A) \\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C61A)
\\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C58A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq, Uanis(N4A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C30) \\sim Ueq, Uanis(C30A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N2A) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N2) = Uanis(N2A)
Uanis(S1) = Uanis(S1A)
Uanis(C26) = Uanis(C26A)
Uanis(C27A) = Uanis(C27)
Uanis(C28A) = Uanis(C28)
Uanis(C29A) = Uanis(C29)
Uanis(C30A) = Uanis(C30)
Uanis(C31A) = Uanis(C31)
Uanis(N4A) = Uanis(N4)
Uanis(C58A) = Uanis(C58)
Uanis(C59) = Uanis(C59A)
Uanis(C60) = Uanis(C60A)
Uanis(C61) = Uanis(C61A)
Uanis(C62) = Uanis(C62A)
4. Others
 Fixed Sof: S2A(0.5) S2(0.5) N4(0.5) N2A(0.5) N2(0.5) C26(0.5) C31(0.5)
 H31(0.5) C30(0.5) H30(0.5) C29(0.5) C28(0.5) H28(0.5) C27(0.5) F1(0.5)
 C26A(0.5) C31A(0.5) H31A(0.5) C30A(0.5) C29A(0.5) H29A(0.5) C28A(0.5)
 H28A(0.5) C27A(0.5) F1A(0.5) S1(0.5) S1A(0.5) N4A(0.5) C62(0.5) H62(0.5)
 C61(0.5) C60(0.5) H60(0.5) C59(0.5) H59(0.5) C58(0.5) C57(0.5) F2(0.5)
 F2A(0.5) C57A(0.5) C62A(0.5) H62A(0.5) C61A(0.5) H61A(0.5) C60A(0.5) C59A(0.5)
 H59A(0.5) C58A(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C43(H43), C18(H18), C48(H48), C14(H14), C15(H15), C42(H42),
 C46(H46), C12(H12), C49(H49), C55(H55), C33(H33), C17(H17), C39(H39), C51(H51),
  C37(H37), C52(H52), C24(H24), C36(H36), C40(H40), C20(H20), C23(H23),
 C54(H54), C34(H34), C41(H41), C21(H21), C8(H8), C1(H1), C11(H11), C5(H5),
 C35(H35), C9(H9), C10(H10), C2(H2), C4(H4), C3(H3), C31(H31), C30(H30),
 C28(H28), C31A(H31A), C29A(H29A), C28A(H28A), C62(H62), C60(H60), C59(H59),
 C62A(H62A), C61A(H61A), C59A(H59A)
5.b Fitted hexagon refined as free rotating group:
 C26(C31,C30,C29,C28,C27), C26A(C31A,C30A,C29A,C28A,C27A), C62(C61,C60,C59,C58,
 C57), C57A(C62A,C61A,C60A,C59A,C58A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S2A S 1.4008(5) 0.6717(4) 0.40636(15) 0.0402(9) Uani 0.5 1 d . . P A 1
S2 S 1.2271(4) 0.9809(3) 0.43752(15) 0.0421(8) Uani 0.5 1 d . . P A 2
N3 N 0.9870(4) 0.4923(4) 0.84198(14) 0.0345(9) Uani 1 1 d . . . . .
N1 N 0.4993(4) 0.4890(4) 0.84251(14) 0.0372(10) Uani 1 1 d . . . . .
C47 C 1.1127(4) 0.6129(4) 0.67650(17) 0.0311(10) Uani 1 1 d . . . . .
C44 C 1.0313(4) 0.5322(4) 0.78725(17) 0.0314(10) Uani 1 1 d . . . . .
C53 C 1.2404(4) 0.7474(5) 0.51070(16) 0.0342(11) Uani 1 1 d . . . . .
C45 C 1.0858(4) 0.4358(4) 0.74508(17) 0.0319(10) Uani 1 1 d . . . . .
H45 H 1.0957 0.3434 0.7532 0.038 Uiso 1 1 calc R . . . .
C22 C 0.7457(5) 0.7331(4) 0.50897(17) 0.0332(11) Uani 1 1 d . . . . .
C19 C 0.6627(4) 0.6332(4) 0.61608(17) 0.0313(10) Uani 1 1 d . . . . .
C43 C 1.2245(4) 0.3083(5) 0.85960(17) 0.0341(11) Uani 1 1 d . . . . .
H43 H 1.2705 0.3593 0.8374 0.041 Uiso 1 1 calc R . . . .
C18 C 0.4406(5) 0.5670(5) 0.74580(18) 0.0379(12) Uani 1 1 d . . . . .
H18 H 0.3449 0.5786 0.7566 0.045 Uiso 1 1 calc R . . . .
C48 C 1.0602(5) 0.7077(5) 0.71991(17) 0.0354(11) Uani 1 1 d . . . . .
H48 H 1.0513 0.7998 0.7120 0.043 Uiso 1 1 calc R . . . .
C14 C 0.6847(4) 0.4904(5) 0.76672(18) 0.0348(11) Uani 1 1 d . . . . .
H14 H 0.7558 0.4498 0.7916 0.042 Uiso 1 1 calc R . . . .
C50 C 1.1539(4) 0.6585(5) 0.61910(17) 0.0323(11) Uani 1 1 d . . . . .
C16 C 0.6206(4) 0.5874(4) 0.67305(17) 0.0315(10) Uani 1 1 d . . . . .
C25 C 0.7871(4) 0.7866(4) 0.45383(17) 0.0323(10) Uani 1 1 d D . . . .
C56 C 1.2877(4) 0.7956(5) 0.45527(17) 0.0332(11) Uani 1 1 d . . . . .
C38 C 1.0733(5) 0.3585(4) 0.86664(17) 0.0329(11) Uani 1 1 d . . . . .
C15 C 0.7227(4) 0.5264(5) 0.71226(17) 0.0344(11) Uani 1 1 d . . . . .
H15 H 0.8195 0.5097 0.7011 0.041 Uiso 1 1 calc R . . . .
C42 C 1.3057(5) 0.1809(5) 0.88624(17) 0.0375(11) Uani 1 1 d . . . . .
H42 H 1.4065 0.1464 0.8813 0.045 Uiso 1 1 calc R . . . .
C46 C 1.1250(4) 0.4768(4) 0.69136(17) 0.0319(10) Uani 1 1 d . . . . .
H46 H 1.1612 0.4105 0.6640 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5832(4) 0.3620(5) 0.87154(18) 0.0375(11) Uani 1 1 d . . . . .
C12 C 0.6436(5) 0.2370(5) 0.8438(2) 0.0406(12) Uani 1 1 d . . . . .
H12 H 0.6340 0.2370 0.8057 0.049 Uiso 1 1 calc R . . . .
C49 C 1.0216(5) 0.6684(5) 0.77386(17) 0.0360(11) Uani 1 1 d . . . . .
H49 H 0.9886 0.7336 0.8017 0.043 Uiso 1 1 calc R . . . .
C55 C 1.1094(5) 0.8005(5) 0.60219(18) 0.0385(12) Uani 1 1 d . . . . .
H55 H 1.0492 0.8677 0.6272 0.046 Uiso 1 1 calc R . . . .
C32 C 0.8729(5) 0.5907(4) 0.87649(17) 0.0338(11) Uani 1 1 d . . . . .
C33 C 0.7518(5) 0.6910(5) 0.85327(18) 0.0372(11) Uani 1 1 d . . . . .
H33 H 0.7446 0.6945 0.8148 0.045 Uiso 1 1 calc R . . . .
C17 C 0.4787(5) 0.6028(5) 0.69153(18) 0.0370(11) Uani 1 1 d . . . . .
H17 H 0.4081 0.6384 0.6664 0.044 Uiso 1 1 calc R . . . .
C6 C 0.3739(5) 0.5915(5) 0.86969(17) 0.0352(11) Uani 1 1 d . . . . .
C13 C 0.5417(5) 0.5139(4) 0.78486(17) 0.0343(11) Uani 1 1 d . . . . .
C39 C 1.0070(5) 0.2807(5) 0.89918(18) 0.0387(12) Uani 1 1 d . . . . .
H39 H 0.9064 0.3121 0.9029 0.046 Uiso 1 1 calc R . . . .
C51 C 1.2419(5) 0.5619(5) 0.57913(17) 0.0376(11) Uani 1 1 d . . . . .
H51 H 1.2725 0.4663 0.5884 0.045 Uiso 1 1 calc R . . . .
C37 C 0.8805(5) 0.5872(5) 0.93394(18) 0.0387(12) Uani 1 1 d . . . . .
H37 H 0.9611 0.5209 0.9500 0.046 Uiso 1 1 calc R . . . .
C52 C 1.2841(5) 0.6056(5) 0.52632(18) 0.0395(12) Uani 1 1 d . . . . .
H52 H 1.3427 0.5391 0.5008 0.047 Uiso 1 1 calc R . . . .
C24 C 0.5597(5) 0.7232(5) 0.58113(19) 0.0417(12) Uani 1 1 d . . . . .
H24 H 0.4615 0.7514 0.5933 0.050 Uiso 1 1 calc R . . . .
C36 C 0.7696(5) 0.6814(5) 0.96753(19) 0.0466(13) Uani 1 1 d . . . . .
H36 H 0.7760 0.6776 1.0060 0.056 Uiso 1 1 calc R . . . .
C40 C 1.0893(5) 0.1568(5) 0.9262(2) 0.0456(13) Uani 1 1 d . . . . .
H40 H 1.0435 0.1067 0.9491 0.055 Uiso 1 1 calc R . . . .
C20 C 0.8074(5) 0.5936(5) 0.59503(18) 0.0437(13) Uani 1 1 d . . . . .
H20 H 0.8792 0.5324 0.6167 0.052 Uiso 1 1 calc R . . . .
C23 C 0.6005(5) 0.7713(5) 0.52890(18) 0.0408(12) Uani 1 1 d . . . . .
H23 H 0.5291 0.8305 0.5066 0.049 Uiso 1 1 calc R . . . .
C54 C 1.1519(5) 0.8436(5) 0.54979(17) 0.0398(12) Uani 1 1 d . . . . .
H54 H 1.1209 0.9391 0.5402 0.048 Uiso 1 1 calc R . . . .
C34 C 0.6418(5) 0.7859(5) 0.8874(2) 0.0464(13) Uani 1 1 d . . . . .
H34 H 0.5618 0.8538 0.8715 0.056 Uiso 1 1 calc R . . . .
C41 C 1.2392(5) 0.1057(5) 0.91962(19) 0.0445(13) Uani 1 1 d . . . . .
H41 H 1.2942 0.0214 0.9377 0.053 Uiso 1 1 calc R . . . .
C21 C 0.8478(5) 0.6423(5) 0.54302(18) 0.0427(12) Uani 1 1 d . . . . .
H21 H 0.9459 0.6134 0.5306 0.051 Uiso 1 1 calc R . . . .
C8 C 0.6047(5) 0.3603(5) 0.92774(18) 0.0444(13) Uani 1 1 d . . . . .
H8 H 0.5717 0.4439 0.9461 0.053 Uiso 1 1 calc R . . . .
C1 C 0.3267(5) 0.7312(5) 0.85050(19) 0.0451(13) Uani 1 1 d . . . . .
H1 H 0.3806 0.7586 0.8211 0.054 Uiso 1 1 calc R . . . .
C11 C 0.7178(5) 0.1129(5) 0.8729(2) 0.0520(14) Uani 1 1 d . . . . .
H11 H 0.7594 0.0295 0.8542 0.062 Uiso 1 1 calc R . . . .
C5 C 0.2949(5) 0.5543(5) 0.9156(2) 0.0437(12) Uani 1 1 d . . . . .
H5 H 0.3259 0.4615 0.9294 0.052 Uiso 1 1 calc R . . . .
C35 C 0.6500(5) 0.7806(5) 0.9447(2) 0.0481(13) Uani 1 1 d . . . . .
H35 H 0.5754 0.8435 0.9675 0.058 Uiso 1 1 calc R . . . .
C9 C 0.6751(5) 0.2343(6) 0.9560(2) 0.0568(16) Uani 1 1 d . . . . .
H9 H 0.6850 0.2331 0.9941 0.068 Uiso 1 1 calc R . . . .
C10 C 0.7306(5) 0.1116(6) 0.9293(2) 0.0604(17) Uani 1 1 d . . . . .
H10 H 0.7769 0.0271 0.9491 0.072 Uiso 1 1 calc R . . . .
C2 C 0.1998(6) 0.8296(6) 0.8750(2) 0.0601(16) Uani 1 1 d . . . . .
H2 H 0.1672 0.9223 0.8611 0.072 Uiso 1 1 calc R . . . .
C4 C 0.1711(6) 0.6550(6) 0.9404(2) 0.0599(16) Uani 1 1 d . . . . .
H4 H 0.1205 0.6298 0.9716 0.072 Uiso 1 1 calc R . . . .
C3 C 0.1210(6) 0.7922(7) 0.9197(2) 0.0665(18) Uani 1 1 d . . . . .
H3 H 0.0351 0.8588 0.9358 0.080 Uiso 1 1 calc R . . . .
N4 N 1.3805(15) 0.7192(12) 0.4164(5) 0.039(3) Uani 0.5 1 d . U P A 2
N2A N 0.6783(15) 0.8880(18) 0.4147(6) 0.0270(18) Uani 0.5 1 d D U P B 2
N2 N 0.9055(9) 0.7541(8) 0.4356(3) 0.0270(18) Uani 0.5 1 d D U P B 1
C26 C 0.9353(8) 0.8054(10) 0.3808(3) 0.0357(14) Uani 0.5 1 d D . P B 1
C31 C 1.0652(6) 0.7878(8) 0.3486(3) 0.048(2) Uani 0.5 1 d G . P B 1
H31 H 1.1531 0.7310 0.3625 0.057 Uiso 0.5 1 calc R . P B 1
C30 C 1.0638(6) 0.8552(7) 0.2957(3) 0.0314(16) Uani 0.5 1 d G U P B 1
H30 H 1.1507 0.8434 0.2741 0.038 Uiso 0.5 1 calc R . P B 1
C29 C 0.9324(7) 0.9402(9) 0.2750(2) 0.061(3) Uani 0.5 1 d G . P B 1
C28 C 0.8024(6) 0.9578(9) 0.3072(3) 0.055(2) Uani 0.5 1 d G . P B 1
H28 H 0.7145 1.0146 0.2933 0.066 Uiso 0.5 1 calc R . P B 1
C27 C 0.8039(6) 0.8904(10) 0.3601(3) 0.0371(14) Uani 0.5 1 d DG U P B 1
F1 F 0.9202(8) 1.0080(8) 0.2251(3) 0.061(2) Uani 0.5 1 d . . P B 1
C26A C 0.9315(8) 0.8300(10) 0.3726(3) 0.0357(14) Uani 0.5 1 d D . P B 2
C31A C 1.0224(6) 0.8443(8) 0.3260(3) 0.048(2) Uani 0.5 1 d G . P B 2
H31A H 1.1225 0.7970 0.3259 0.057 Uiso 0.5 1 calc R . P B 2
C30A C 0.9637(6) 0.9291(8) 0.2796(2) 0.0314(16) Uani 0.5 1 d G U P B 2
C29A C 0.8140(7) 0.9997(8) 0.2798(2) 0.061(3) Uani 0.5 1 d G . P B 2
H29A H 0.7748 1.0565 0.2487 0.073 Uiso 0.5 1 calc R . P B 2
C28A C 0.7232(5) 0.9854(9) 0.3263(3) 0.055(2) Uani 0.5 1 d G . P B 2
H28A H 0.6231 1.0327 0.3264 0.066 Uiso 0.5 1 calc R . P B 2
C27A C 0.7819(7) 0.9006(10) 0.3727(3) 0.0371(14) Uani 0.5 1 d DG . P B 2
F1A F 1.0257(12) 0.9596(10) 0.2315(3) 0.104(3) Uani 0.5 1 d . . P B 2
S1 S 0.6611(6) 0.8972(8) 0.4096(2) 0.0498(7) Uani 0.5 1 d D . P B 1
S1A S 0.9730(4) 0.7332(3) 0.43134(12) 0.0498(7) Uani 0.5 1 d D . P B 2
N4A N 1.2432(13) 0.9180(10) 0.4405(5) 0.039(3) Uani 0.5 1 d . U P A 1
C62 C 1.4613(9) 0.8114(6) 0.3066(3) 0.042(2) Uani 0.5 1 d . U P A 1
H62 H 1.5212 0.7276 0.2902 0.050 Uiso 0.5 1 calc R U P A 1
C61 C 1.4382(8) 0.9386(7) 0.2769(2) 0.044(2) Uani 0.5 1 d G U P A 1
C60 C 1.3486(8) 1.0640(6) 0.3015(2) 0.045(2) Uani 0.5 1 d G U P A 1
H60 H 1.3332 1.1491 0.2816 0.054 Uiso 0.5 1 calc R U P A 1
C59 C 1.2820(9) 1.0621(7) 0.3558(3) 0.045(2) Uani 0.5 1 d G U P A 1
H59 H 1.2221 1.1460 0.3722 0.054 Uiso 0.5 1 calc R U P A 1
C58 C 1.3051(12) 0.9350(8) 0.3855(3) 0.0369(14) Uani 0.5 1 d G U P A 1
C57 C 1.3947(12) 0.8096(7) 0.3609(3) 0.026(4) Uani 0.5 1 d G U P A 1
F2 F 1.5073(7) 0.9409(6) 0.2264(2) 0.0622(18) Uani 0.5 1 d . U P A 1
F2A F 1.4516(7) 1.0690(7) 0.2406(2) 0.073(2) Uani 0.5 1 d . U P A 2
C57A C 1.3983(14) 0.8021(8) 0.3705(3) 0.050(5) Uani 0.5 1 d . U P A 2
C62A C 1.4907(10) 0.7496(6) 0.3225(3) 0.042(2) Uani 0.5 1 d G U P A 2
H62A H 1.5417 0.6532 0.3198 0.050 Uiso 0.5 1 calc R U P A 2
C61A C 1.5067(8) 0.8410(7) 0.2786(2) 0.044(2) Uani 0.5 1 d G U P A 2
H61A H 1.5685 0.8058 0.2466 0.053 Uiso 0.5 1 calc R U P A 2
C60A C 1.4305(9) 0.9850(6) 0.2827(2) 0.045(2) Uani 0.5 1 d G U P A 2
C59A C 1.3382(9) 1.0375(6) 0.3307(3) 0.045(2) Uani 0.5 1 d G U P A 2
H59A H 1.2871 1.1339 0.3334 0.054 Uiso 0.5 1 calc R U P A 2
C58A C 1.3221(12) 0.9461(9) 0.3746(3) 0.0369(14) Uani 0.5 1 d G U P A 2


_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
S2A C56 1.764(5) . ?
S2A C57 1.704(6) . ?
S2 C56 1.800(5) . ?
S2 C58A 1.671(6) . ?
N3 C44 1.413(5) . ?
N3 C38 1.432(5) . ?
N3 C32 1.426(5) . ?
N1 C7 1.424(5) . ?
N1 C6 1.416(5) . ?
N1 C13 1.427(5) . ?
C47 C48 1.405(6) . ?
C47 C50 1.478(5) . ?
C47 C46 1.387(6) . ?
C44 C45 1.393(6) . ?
C44 C49 1.390(6) . ?
C53 C56 1.468(6) . ?
C53 C52 1.388(6) . ?
C53 C54 1.389(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.380(6) . ?
C22 C25 1.464(6) . ?
C22 C23 1.389(6) . ?
C22 C21 1.382(6) . ?
C19 C16 1.473(5) . ?
C19 C24 1.397(6) . ?
C19 C20 1.389(6) . ?
C43 H43 0.9300 . ?
C43 C38 1.395(6) . ?
C43 C42 1.393(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.371(6) . ?
C18 C13 1.384(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.377(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(6) . ?
C14 C13 1.384(6) . ?
C50 C55 1.397(6) . ?
C50 C51 1.404(6) . ?
C16 C15 1.399(6) . ?
C16 C17 1.395(6) . ?
C25 N2A 1.533(12) . ?
C25 N2 1.143(8) . ?
C25 S1 1.734(6) . ?
C25 S1A 1.758(4) . ?
C56 N4 1.304(12) . ?
C56 N4A 1.203(10) . ?
C38 C39 1.377(6) . ?
C15 H15 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.368(6) . ?
C46 H46 0.9300 . ?
C7 C12 1.390(6) . ?
C7 C8 1.390(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.380(6) . ?
C49 H49 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.371(6) . ?
C32 C33 1.391(6) . ?
C32 C37 1.386(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.386(6) . ?
C17 H17 0.9300 . ?
C6 C1 1.389(6) . ?
C6 C5 1.394(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.381(6) . ?
C52 H52 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.381(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.373(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(6) . ?
C23 H23 0.9300 . ?
C54 H54 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.382(7) . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.375(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.373(8) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(6) . ?
C35 H35 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.359(8) . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.375(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(8) . ?
C3 H3 0.9300 . ?
N4 C57A 1.375(13) . ?
N2A C27A 1.395(14) . ?
N2 C26 1.414(8) . ?
C26 C31 1.3900 . ?
C26 C27 1.3900 . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C29 C28 1.3900 . ?
C29 F1 1.323(8) . ?
C28 H28 0.9300 . ?
C28 C27 1.3900 . ?
C27 S1 1.732(7) . ?
C26A C31A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A S1A 1.649(5) . ?
C31A H31A 0.9300 . ?
C31A C30A 1.3900 . ?
C30A C29A 1.3900 . ?
C30A F1A 1.317(9) . ?
C29A H29A 0.9300 . ?
C29A C28A 1.3900 . ?
C28A H28A 0.9300 . ?
C28A C27A 1.3900 . ?
N4A C58 1.416(12) . ?
C62 H62 0.9300 . ?
C62 C61 1.3900 . ?
C62 C57 1.3900 . ?
C61 C60 1.3900 . ?
C61 F2 1.324(6) . ?
C60 H60 0.9300 . ?
C60 C59 1.3900 . ?
C59 H59 0.9300 . ?
C59 C58 1.3900 . ?
C58 C57 1.3900 . ?
F2A C60A 1.328(7) . ?
C57A C62A 1.3900 . ?
C57A C58A 1.3900 . ?
C62A H62A 0.9300 . ?
C62A C61A 1.3900 . ?
C61A H61A 0.9300 . ?
C61A C60A 1.3900 . ?
C60A C59A 1.3900 . ?
C59A H59A 0.9300 . ?
C59A C58A 1.3900 . ?

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
C57 S2A C56 87.6(3) . . ?
C58A S2 C56 89.9(4) . . ?
C44 N3 C38 119.2(3) . . ?
C44 N3 C32 121.1(3) . . ?
C32 N3 C38 118.8(3) . . ?
C6 N1 C7 121.3(3) . . ?
C6 N1 C13 119.1(3) . . ?
C13 N1 C7 119.6(3) . . ?
C48 C47 C50 120.6(4) . . ?
C46 C47 C48 116.0(4) . . ?
C46 C47 C50 123.4(4) . . ?
C45 C44 N3 120.7(4) . . ?
C49 C44 N3 121.2(4) . . ?
C49 C44 C45 118.2(4) . . ?
C52 C53 C56 121.7(4) . . ?
C52 C53 C54 117.8(4) . . ?
C54 C53 C56 120.5(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C23 C22 C25 120.8(4) . . ?
C21 C22 C25 122.0(4) . . ?
C21 C22 C23 117.2(4) . . ?
C24 C19 C16 121.8(4) . . ?
C20 C19 C16 121.8(4) . . ?
C20 C19 C24 116.4(4) . . ?
C38 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C38 119.2(4) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C13 121.3(4) . . ?
C13 C18 H18 119.4 . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.0(4) . . ?
C49 C48 H48 119.0 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.5(4) . . ?
C13 C14 H14 119.7 . . ?
C55 C50 C47 121.6(4) . . ?
C55 C50 C51 116.5(4) . . ?
C51 C50 C47 121.9(4) . . ?
C15 C16 C19 121.0(4) . . ?
C17 C16 C19 122.9(4) . . ?
C17 C16 C15 116.0(4) . . ?
C22 C25 N2A 124.0(6) . . ?
C22 C25 S1 122.9(4) . . ?
C22 C25 S1A 118.2(3) . . ?
N2A C25 S1A 117.8(6) . . ?
N2 C25 C22 122.5(5) . . ?
N2 C25 S1 114.6(5) . . ?
C53 C56 S2A 119.8(4) . . ?
C53 C56 S2 119.6(3) . . ?
N4 C56 S2 112.7(6) . . ?
N4 C56 C53 127.5(6) . . ?
N4A C56 S2A 118.4(6) . . ?
N4A C56 C53 121.7(6) . . ?
C43 C38 N3 120.4(4) . . ?
C39 C38 N3 120.0(4) . . ?
C39 C38 C43 119.6(4) . . ?
C14 C15 C16 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C43 C42 H42 119.5 . . ?
C41 C42 C43 121.0(4) . . ?
C41 C42 H42 119.5 . . ?
C47 C46 H46 118.6 . . ?
C45 C46 C47 122.8(4) . . ?
C45 C46 H46 118.6 . . ?
C12 C7 N1 120.0(4) . . ?
C8 C7 N1 121.0(4) . . ?
C8 C7 C12 119.1(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C44 C49 H49 119.6 . . ?
C48 C49 C44 120.8(4) . . ?
C48 C49 H49 119.6 . . ?
C50 C55 H55 119.1 . . ?
C54 C55 C50 121.9(4) . . ?
C54 C55 H55 119.1 . . ?
C33 C32 N3 120.7(4) . . ?
C33 C32 C37 118.8(4) . . ?
C37 C32 N3 120.4(4) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C1 C6 N1 120.2(4) . . ?
C1 C6 C5 118.8(4) . . ?
C5 C6 N1 121.0(4) . . ?
C18 C13 N1 121.2(4) . . ?
C18 C13 C14 118.0(4) . . ?
C14 C13 N1 120.8(4) . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.5(4) . . ?
C52 C51 H51 119.3 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C53 C52 H52 119.5 . . ?
C51 C52 C53 121.1(4) . . ?
C51 C52 H52 119.5 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.4(4) . . ?
C23 C24 H24 119.3 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.7(4) . . ?
C35 C36 H36 119.7 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H40 119.6 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 H20 119.0 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.3 . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.3(4) . . ?
C55 C54 H54 119.4 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(4) . . ?
C35 C34 H34 119.7 . . ?
C42 C41 C40 119.2(4) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.4(4) . . ?
C20 C21 H21 119.3 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 H8 120.2 . . ?
C6 C1 H1 120.0 . . ?
C2 C1 C6 120.0(5) . . ?
C2 C1 H1 120.0 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.5(5) . . ?
C10 C11 H11 119.8 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.3 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(5) . . ?
C3 C2 H2 119.5 . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 121.0(5) . . ?
C3 C4 H4 119.5 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C56 N4 C57A 110.6(9) . . ?
C27A N2A C25 96.0(8) . . ?
C25 N2 C26 118.7(7) . . ?
C31 C26 N2 131.8(6) . . ?
C31 C26 C27 120.0 . . ?
C27 C26 N2 108.2(6) . . ?
C26 C31 H31 120.0 . . ?
C26 C31 C30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C29 C28 120.0 . . ?
F1 C29 C30 124.3(5) . . ?
F1 C29 C28 115.7(5) . . ?
C29 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C26 C27 S1 110.1(4) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 S1 129.9(4) . . ?
C31A C26A C27A 120.0 . . ?
C31A C26A S1A 129.4(4) . . ?
C27A C26A S1A 110.6(4) . . ?
C26A C31A H31A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
F1A C30A C31A 131.4(7) . . ?
F1A C30A C29A 108.6(7) . . ?
C30A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C26A C27A N2A 125.9(7) . . ?
C28A C27A N2A 113.9(7) . . ?
C28A C27A C26A 120.0 . . ?
C25 S1 C27 88.5(4) . . ?
C26A S1A C25 89.7(3) . . ?
C56 N4A C58 110.0(9) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C57 120.0 . . ?
C57 C62 H62 120.0 . . ?
C60 C61 C62 120.0 . . ?
F2 C61 C62 120.0(5) . . ?
F2 C61 C60 119.9(5) . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 N4A 125.8(6) . . ?
C57 C58 N4A 114.2(6) . . ?
C57 C58 C59 120.0 . . ?
C62 C57 S2A 130.3(5) . . ?
C58 C57 S2A 109.7(4) . . ?
C58 C57 C62 120.0 . . ?
N4 C57A C62A 123.5(7) . . ?
N4 C57A C58A 116.4(7) . . ?
C62A C57A C58A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C57A C62A C61A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
F2A C60A C61A 118.2(5) . . ?
F2A C60A C59A 121.8(5) . . ?
C59A C60A C61A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C60A C59A C58A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C57A C58A S2 110.1(5) . . ?
C59A C58A S2 129.8(5) . . ?
C59A C58A C57A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    acid
_exptl_crystal_preparation       Luminescent
