#------------------------------------------------------------------------------
#$Date: 2017-01-29 15:35:06 +0200 (Sun, 29 Jan 2017) $
#$Revision: 191065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/90/7119061.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7119061
loop_
_publ_author_name
'Zhong-Xia Jiang'
'Jun-Liang Liu'
'Yan-Cong Chen'
'Jiang Liu'
'Jian-Hua Jia'
'Ming-Liang Tong'
_publ_section_title
;
 Lanthanoid single-ion magnets with the LnN10 coordination geometry
;
_journal_name_full               Chem.Commun.
_journal_page_first              6261
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C41 H38 Dy F9 N14 O9 S3'
_chemical_formula_weight         1300.530
_space_group_IT_number           61
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_block_doi                 10.5517/ccdc.csd.cc1jwvjs
_audit_creation_date             15-03-09
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   20.8179(9)
_cell_length_b                   19.5864(10)
_cell_length_c                   24.4923(13)
_cell_volume                     9986.7(9)
_refine_ls_R_factor_all          0.129
_cod_data_source_file            c6cc01695b2.cif
_cod_data_source_block           dy
_cod_depositor_comments
;
 Changing the data item names _geom_angle_atom_site_symbol_1,
 _geom_angle_atom_site_symbol_2, _geom_angle_atom_site_symbol_3,
 _geom_bond_atom_site_symbol_1, _geom_bond_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_1, _geom_torsion_atom_site_symbol_2,
 _geom_torsion_atom_site_symbol_3, _geom_torsion_atom_site_symbol_4 to
 _geom_angle_atom_site_label_1, _geom_angle_atom_site_label_2,
 _geom_angle_atom_site_label_3, _geom_bond_atom_site_label_1,
 _geom_bond_atom_site_label_2, _geom_torsion_atom_site_label_1,
 _geom_torsion_atom_site_label_2, _geom_torsion_atom_site_label_3,
 _geom_torsion_atom_site_label_4.

 Antanas Vaitkus,
 2017-01-29
;
_cod_original_sg_symbol_Hall     -P_2ac_2ab
_cod_database_code               7119061
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '0.500-x, -y, 0.500+z'
3 '0.500+x, 0.500-y, -z'
4 '-x, 0.500+y, 0.500-z'
5 '-x, -y, -z'
6 '0.500+x, y, 0.500-z'
7 '0.500-x, 0.500+y, z'
8 'x, 0.500-y, 0.500+z'
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_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Dy1 Dy 0.255(3) 0.0897(0) 0.383(2) 1.000 8 c d Uani 0.02687(12)
N1 N 0.2702(3) 0.0402(3) 0.2869(2) 1.000 8 c d Uani 0.0282(14)
N2 N 0.3606(3) 0.1094(3) 0.3347(3) 1.000 8 c d Uani 0.0313(15)
N3 N 0.4022(3) 0.1493(3) 0.3630(3) 1.000 8 c d Uani 0.0337(15)
H3N H 0.4365 0.1280 0.3774 1.000 8 c d Uiso 0.04000
N4 N 0.3115(3) 0.2043(3) 0.3960(3) 1.000 8 c d Uani 0.0365(16)
N5 N 0.1631(3) 0.0210(3) 0.3413(3) 1.000 8 c d Uani 0.0292(14)
N6 N 0.1114(3) 0.0123(3) 0.3750(3) 1.000 8 c d Uani 0.0331(15)
H6N H 0.0803 -0.0145 0.3610 1.000 8 c d Uiso 0.04000
N7 N 0.1867(3) 0.0117(3) 0.4453(3) 1.000 8 c d Uani 0.0302(14)
N8 N 0.2371(3) 0.1392(3) 0.4790(3) 1.000 8 c d Uani 0.0284(14)
N9 N 0.3401(3) 0.0673(3) 0.4565(3) 1.000 8 c d Uani 0.0311(14)
N10 N 0.3902(3) 0.0271(3) 0.4404(3) 1.000 8 c d Uani 0.0366(16)
H10N H 0.4280 0.0482 0.4345 1.000 8 c d Uiso 0.04400
N11 N 0.3160(3) -0.0266(3) 0.3855(3) 1.000 8 c d Uani 0.0347(15)
N12 N 0.1530(3) 0.1585(3) 0.4015(3) 1.000 8 c d Uani 0.0323(15)
N13 N 0.1153(3) 0.1693(3) 0.3568(3) 1.000 8 c d Uani 0.0333(15)
H13N H 0.0828 0.1986 0.3629 1.000 8 c d Uiso 0.04000
N14 N 0.2110(3) 0.1700(3) 0.3080(3) 1.000 8 c d Uani 0.0365(16)
C1 C 0.3291(3) 0.0379(4) 0.2644(4) 1.000 8 c d Uani 0.0346(19)
C2 C 0.3383(4) 0.0087(4) 0.2136(3) 1.000 8 c d Uani 0.041(2)
H2 H 0.3804 0.0053 0.1988 1.000 8 c calc Uiso 0.04900
C3 C 0.2862(4) -0.0156(5) 0.1843(4) 1.000 8 c d Uani 0.048(2)
H3 H 0.2920 -0.0352 0.1491 1.000 8 c calc Uiso 0.05700
C4 C 0.2256(4) -0.0108(4) 0.2071(3) 1.000 8 c d Uani 0.043(2)
H4 H 0.1889 -0.0261 0.1876 1.000 8 c calc Uiso 0.05100
C5 C 0.2194(4) 0.0165(4) 0.2585(3) 1.000 8 c d Uani 0.0343(18)
C6 C 0.3804(4) 0.0726(4) 0.2949(3) 1.000 8 c d Uani 0.0354(19)
C7 C 0.4490(3) 0.0672(5) 0.2777(4) 1.000 8 c d Uani 0.047(2)
H7A H 0.4684 0.1128 0.2769 1.000 8 c calc Uiso 0.07100
H7B H 0.4513 0.0468 0.2412 1.000 8 c calc Uiso 0.07100
H7C H 0.4724 0.0384 0.3036 1.000 8 c calc Uiso 0.07100
C8 C 0.1577(3) 0.0143(4) 0.2884(3) 1.000 8 c d Uani 0.0337(18)
C9 C 0.0963(4) 0.0018(5) 0.2583(4) 1.000 8 c d Uani 0.054(3)
H9A H 0.0602 0.0203 0.2794 1.000 8 c calc Uiso 0.08100
H9B H 0.0903 -0.0474 0.2531 1.000 8 c calc Uiso 0.08100
H9C H 0.0980 0.0244 0.2226 1.000 8 c calc Uiso 0.08100
C10 C 0.3766(4) 0.2020(4) 0.3940(3) 1.000 8 c d Uani 0.0350(18)
C11 C 0.4164(4) 0.2472(4) 0.4207(4) 1.000 8 c d Uani 0.044(2)
H11 H 0.4617 0.2416 0.4203 1.000 8 c calc Uiso 0.05300
C12 C 0.3881(4) 0.3008(5) 0.4478(4) 1.000 8 c d Uani 0.052(2)
H12 H 0.4141 0.3327 0.4670 1.000 8 c calc Uiso 0.06300
C13 C 0.3225(4) 0.3087(4) 0.4474(4) 1.000 8 c d Uani 0.049(2)
H13 H 0.3026 0.3469 0.4642 1.000 8 c calc Uiso 0.05800
C14 C 0.2863(4) 0.2591(4) 0.4215(4) 1.000 8 c d Uani 0.041(2)
H14 H 0.2409 0.2640 0.4217 1.000 8 c calc Uiso 0.05000
C15 C 0.1247(3) 0.0004(4) 0.4294(3) 1.000 8 c d Uani 0.0322(18)
C16 C 0.0777(4) -0.0207(4) 0.4648(4) 1.000 8 c d Uani 0.0381(19)
H16 H 0.0347 -0.0263 0.4527 1.000 8 c calc Uiso 0.04600
C17 C 0.0939(4) -0.0335(4) 0.5176(4) 1.000 8 c d Uani 0.043(2)
H17 H 0.0619 -0.0472 0.5430 1.000 8 c calc Uiso 0.05200
C18 C 0.1561(4) -0.0268(4) 0.5342(3) 1.000 8 c d Uani 0.043(2)
H18 H 0.1680 -0.0377 0.5706 1.000 8 c calc Uiso 0.05200
C19 C 0.2014(4) -0.0041(4) 0.4977(3) 1.000 8 c d Uani 0.0363(19)
H19 H 0.2445 0.0008 0.5096 1.000 8 c calc Uiso 0.04400
C20 C 0.2843(3) 0.1383(4) 0.5164(3) 1.000 8 c d Uani 0.0307(17)
C21 C 0.2755(4) 0.1602(4) 0.5698(3) 1.000 8 c d Uani 0.041(2)
H21 H 0.3104 0.1608 0.5947 1.000 8 c calc Uiso 0.04900
C22 C 0.2152(4) 0.1810(5) 0.5860(4) 1.000 8 c d Uani 0.054(3)
H22 H 0.2076 0.1953 0.6225 1.000 8 c calc Uiso 0.06400
C23 C 0.1658(4) 0.1805(5) 0.5480(4) 1.000 8 c d Uani 0.045(2)
H23 H 0.1236 0.1933 0.5585 1.000 8 c calc Uiso 0.05500
C24 C 0.1783(4) 0.1611(4) 0.4943(3) 1.000 8 c d Uani 0.0327(18)
C25 C 0.3458(3) 0.1064(4) 0.4988(3) 1.000 8 c d Uani 0.0309(17)
C26 C 0.4062(4) 0.1137(4) 0.5328(4) 1.000 8 c d Uani 0.043(2)
H26A H 0.4431 0.1208 0.5087 1.000 8 c calc Uiso 0.06500
H26B H 0.4128 0.0722 0.5544 1.000 8 c calc Uiso 0.06500
H26C H 0.4018 0.1530 0.5573 1.000 8 c calc Uiso 0.06500
C27 C 0.1299(3) 0.1672(4) 0.4494(3) 1.000 8 c d Uani 0.0311(17)
C28 C 0.0611(4) 0.1845(5) 0.4616(4) 1.000 8 c d Uani 0.049(2)
H28A H 0.0329 0.1588 0.4370 1.000 8 c calc Uiso 0.07300
H28B H 0.0543 0.2336 0.4563 1.000 8 c calc Uiso 0.07300
H28C H 0.0513 0.1724 0.4995 1.000 8 c calc Uiso 0.07300
C29 C 0.3749(4) -0.0264(4) 0.4060(3) 1.000 8 c d Uani 0.0361(18)
C30 C 0.4218(4) -0.0758(4) 0.3945(4) 1.000 8 c d Uani 0.044(2)
H30 H 0.4641 -0.0722 0.4088 1.000 8 c calc Uiso 0.05300
C31 C 0.4043(5) -0.1290(5) 0.3622(4) 1.000 8 c d Uani 0.054(2)
H31 H 0.4346 -0.1636 0.3534 1.000 8 c calc Uiso 0.06500
C32 C 0.3417(4) -0.1329(4) 0.3420(4) 1.000 8 c d Uani 0.048(2)
H32 H 0.3285 -0.1699 0.3196 1.000 8 c calc Uiso 0.05800
C33 C 0.3000(4) -0.0818(4) 0.3553(3) 1.000 8 c d Uani 0.0399(19)
H33 H 0.2570 -0.0852 0.3426 1.000 8 c calc Uiso 0.04800
C34 C 0.1475(4) 0.1817(4) 0.3078(3) 1.000 8 c d Uani 0.0354(19)
C35 C 0.1131(4) 0.2054(5) 0.2621(4) 1.000 8 c d Uani 0.050(2)
H35 H 0.0679 0.2115 0.2634 1.000 8 c calc Uiso 0.06100
C36 C 0.1473(5) 0.2189(6) 0.2163(4) 1.000 8 c d Uani 0.071(3)
H36 H 0.1255 0.2330 0.1841 1.000 8 c calc Uiso 0.08500
C37 C 0.2141(5) 0.2125(6) 0.2159(4) 1.000 8 c d Uani 0.077(4)
H37 H 0.2386 0.2251 0.1849 1.000 8 c calc Uiso 0.09200
C38 C 0.2429(4) 0.1873(5) 0.2618(4) 1.000 8 c d Uani 0.055(3)
H38 H 0.2883 0.1816 0.2613 1.000 8 c calc Uiso 0.06600
S2 S -0.0393(1) -0.1075(1) 0.3593(1) 1.000 8 c d Uani 0.0415(5)
O5 O -0.1050(3) -0.1219(3) 0.3425(3) 1.000 8 c d Uani 0.0577(18)
O4 O -0.0177(2) -0.0381(3) 0.3485(3) 1.000 8 c d Uani 0.0460(15)
O6 O -0.0216(3) -0.1333(3) 0.4124(2) 1.000 8 c d Uani 0.0432(14)
C40 C 0.0079(5) -0.1562(5) 0.3118(4) 1.000 8 c d Uani 0.053(2)
F4 F -0.0052(3) -0.1405(3) 0.2604(2) 1.000 8 c d Uani 0.0765(18)
F5 F -0.0040(3) -0.2241(3) 0.3169(2) 1.000 8 c d Uani 0.0689(16)
F6 F 0.0708(3) -0.1482(3) 0.3197(2) 1.000 8 c d Uani 0.0601(14)
S1 S 0.5688(1) 0.0809(2) 0.4153(1) 1.000 8 c d Uani 0.0625(7)
O1 O 0.5383(3) 0.1297(5) 0.3845(4) 1.000 8 c d Uani 0.091(3)
O2 O 0.5347(3) 0.0504(3) 0.4595(3) 1.000 8 c d Uani 0.0549(17)
O3 O 0.6076(6) 0.0307(5) 0.3841(4) 1.000 8 c d Uani 0.137(4)
C39 C 0.6355(6) 0.1215(7) 0.4460(6) 1.000 8 c d Uani 0.085(4)
F1 F 0.6053(6) 0.1714(5) 0.4799(5) 1.000 8 c d Uani 0.173(4)
F2 F 0.6673(4) 0.0882(4) 0.4796(4) 1.000 8 c d Uani 0.112(3)
F3 F 0.6733(3) 0.1540(4) 0.4099(3) 1.000 8 c d Uani 0.101(2)
S3 S -0.0759(1) 0.2392(1) 0.3268(1) 1.000 8 c d Uani 0.0523(6)
O7 O -0.0091(3) 0.2386(4) 0.3421(3) 1.000 8 c d Uani 0.072(2)
O8 O -0.1110(4) 0.3012(4) 0.3384(3) 1.000 8 c d Uani 0.095(3)
O9 O -0.0902(4) 0.2123(4) 0.2732(3) 1.000 8 c d Uani 0.090(3)
C41 C -0.0996(6) 0.1826(6) 0.3697(5) 1.000 8 c d Uani 0.080(4)
F7 F -0.0796(4) 0.1174(4) 0.3691(3) 1.000 8 c d Uani 0.101(2)
F8 F -0.1005(3) 0.1982(4) 0.4248(3) 1.000 8 c d Uani 0.089(2)
F9 F -0.1694(4) 0.1647(4) 0.3667(4) 1.000 8 c d Uani 0.120(3)
loop_
_atom_type_symbol
_atom_type_radius_bond
Dy 1.200
N 1.200
H 1.200
C 1.200
S 1.200
O 1.200
F 1.200
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C6CC01695B 2016
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
N2 Dy1 N5 . . . 123.0(2) no
N2 Dy1 N4 . . . 61.5(2) no
N5 Dy1 N4 . . . 149.16(19) no
N2 Dy1 N12 . . . 136.53(19) no
N5 Dy1 N12 . . . 74.12(19) no
N4 Dy1 N12 . . . 84.10(19) no
N2 Dy1 N9 . . . 75.7(2) no
N5 Dy1 N9 . . . 135.14(19) no
N4 Dy1 N9 . . . 75.19(19) no
N12 Dy1 N9 . . . 122.7(2) no
N2 Dy1 N1 . . . 61.3(2) no
N5 Dy1 N1 . . . 61.71(18) no
N4 Dy1 N1 . . . 112.9(2) no
N12 Dy1 N1 . . . 117.7(2) no
N9 Dy1 N1 . . . 119.64(19) no
N2 Dy1 N8 . . . 119.82(19) no
N5 Dy1 N8 . . . 117.15(18) no
N4 Dy1 N8 . . . 67.7(2) no
N12 Dy1 N8 . . . 61.2(2) no
N9 Dy1 N8 . . . 61.46(19) no
N1 Dy1 N8 . . . 178.75(17) no
N2 Dy1 N7 . . . 147.68(18) no
N5 Dy1 N7 . . . 60.82(19) no
N4 Dy1 N7 . . . 134.4(2) no
N12 Dy1 N7 . . . 75.54(19) no
N9 Dy1 N7 . . . 82.21(18) no
N1 Dy1 N7 . . . 112.72(19) no
N8 Dy1 N7 . . . 66.63(18) no
N2 Dy1 N14 . . . 83.2(2) no
N5 Dy1 N14 . . . 76.8(2) no
N4 Dy1 N14 . . . 73.6(2) no
N12 Dy1 N14 . . . 60.7(2) no
N9 Dy1 N14 . . . 147.9(2) no
N1 Dy1 N14 . . . 67.75(19) no
N8 Dy1 N14 . . . 111.67(19) no
N7 Dy1 N14 . . . 125.76(19) no
N2 Dy1 N11 . . . 73.76(19) no
N5 Dy1 N11 . . . 85.06(19) no
N4 Dy1 N11 . . . 122.68(19) no
N12 Dy1 N11 . . . 149.42(19) no
N9 Dy1 N11 . . . 59.8(2) no
N1 Dy1 N11 . . . 68.39(19) no
N8 Dy1 N11 . . . 112.2(2) no
N7 Dy1 N11 . . . 74.80(19) no
N14 Dy1 N11 . . . 136.1(2) no
C1 N1 C5 . . . 119.4(7) no
C1 N1 Dy1 . . . 120.1(5) no
C5 N1 Dy1 . . . 120.4(5) no
C6 N2 N3 . . . 120.5(6) no
C6 N2 Dy1 . . . 123.5(5) no
N3 N2 Dy1 . . . 113.8(5) no
N2 N3 C10 . . . 117.6(6) no
N2 N3 H3N . . . 116.00 no
C10 N3 H3N . . . 115.80 no
C14 N4 C10 . . . 115.5(7) no
C14 N4 Dy1 . . . 125.4(5) no
C10 N4 Dy1 . . . 115.3(5) no
C8 N5 N6 . . . 121.1(6) no
C8 N5 Dy1 . . . 120.9(5) no
N6 N5 Dy1 . . . 114.5(4) no
N5 N6 C15 . . . 116.4(6) no
N5 N6 H6N . . . 114.00 no
C15 N6 H6N . . . 114.50 no
C19 N7 C15 . . . 116.5(6) no
C19 N7 Dy1 . . . 124.8(5) no
C15 N7 Dy1 . . . 116.5(5) no
C20 N8 C24 . . . 118.6(7) no
C20 N8 Dy1 . . . 120.8(5) no
C24 N8 Dy1 . . . 120.3(5) no
C25 N9 N10 . . . 120.2(6) no
C25 N9 Dy1 . . . 121.7(5) no
N10 N9 Dy1 . . . 115.1(5) no
N9 N10 C29 . . . 116.0(6) no
N9 N10 H10N . . . 116.70 no
C29 N10 H10N . . . 116.80 no
C29 N11 C33 . . . 115.9(7) no
C29 N11 Dy1 . . . 117.2(5) no
C33 N11 Dy1 . . . 124.4(5) no
C27 N12 N13 . . . 119.9(6) no
C27 N12 Dy1 . . . 123.0(5) no
N13 N12 Dy1 . . . 114.7(5) no
N12 N13 C34 . . . 116.1(6) no
N12 N13 H13N . . . 113.40 no
C34 N13 H13N . . . 113.20 no
C34 N14 C38 . . . 116.0(7) no
C34 N14 Dy1 . . . 117.0(5) no
C38 N14 Dy1 . . . 124.9(5) no
N1 C1 C2 . . . 120.6(7) no
N1 C1 C6 . . . 116.0(7) no
C2 C1 C6 . . . 123.2(7) no
C1 C2 C3 . . . 120.0(8) no
C1 C2 H2 . . . 120.00 no
C3 C2 H2 . . . 120.00 no
C4 C3 C2 . . . 118.7(8) no
C4 C3 H3 . . . 120.60 no
C2 C3 H3 . . . 120.60 no
C5 C4 C3 . . . 118.9(8) no
C5 C4 H4 . . . 120.50 no
C3 C4 H4 . . . 120.50 no
N1 C5 C4 . . . 122.2(7) no
N1 C5 C8 . . . 115.9(7) no
C4 C5 C8 . . . 121.6(7) no
N2 C6 C1 . . . 114.4(7) no
N2 C6 C7 . . . 124.3(7) no
C1 C6 C7 . . . 121.2(7) no
C6 C7 H7A . . . 109.50 no
C6 C7 H7B . . . 109.50 no
H7A C7 H7B . . . 109.50 no
C6 C7 H7C . . . 109.50 no
H7A C7 H7C . . . 109.50 no
H7B C7 H7C . . . 109.50 no
N5 C8 C5 . . . 114.3(7) no
N5 C8 C9 . . . 125.4(7) no
C5 C8 C9 . . . 120.2(7) no
C8 C9 H9A . . . 109.50 no
C8 C9 H9B . . . 109.50 no
H9A C9 H9B . . . 109.50 no
C8 C9 H9C . . . 109.50 no
H9A C9 H9C . . . 109.50 no
H9B C9 H9C . . . 109.50 no
N4 C10 C11 . . . 124.3(8) no
N4 C10 N3 . . . 115.3(7) no
C11 C10 N3 . . . 120.4(7) no
C12 C11 C10 . . . 117.5(8) no
C12 C11 H11 . . . 121.20 no
C10 C11 H11 . . . 121.20 no
C13 C12 C11 . . . 120.4(8) no
C13 C12 H12 . . . 119.80 no
C11 C12 H12 . . . 119.80 no
C12 C13 C14 . . . 117.8(8) no
C12 C13 H13 . . . 121.10 no
C14 C13 H13 . . . 121.10 no
N4 C14 C13 . . . 124.1(8) no
N4 C14 H14 . . . 117.90 no
C13 C14 H14 . . . 117.90 no
N7 C15 C16 . . . 122.8(8) no
N7 C15 N6 . . . 116.0(6) no
C16 C15 N6 . . . 121.2(7) no
C17 C16 C15 . . . 118.7(8) no
C17 C16 H16 . . . 120.70 no
C15 C16 H16 . . . 120.70 no
C16 C17 C18 . . . 120.1(8) no
C16 C17 H17 . . . 119.90 no
C18 C17 H17 . . . 119.90 no
C17 C18 C19 . . . 119.3(8) no
C17 C18 H18 . . . 120.40 no
C19 C18 H18 . . . 120.40 no
N7 C19 C18 . . . 122.4(7) no
N7 C19 H19 . . . 118.80 no
C18 C19 H19 . . . 118.80 no
N8 C20 C21 . . . 122.8(7) no
N8 C20 C25 . . . 115.9(7) no
C21 C20 C25 . . . 121.1(7) no
C22 C21 C20 . . . 118.9(8) no
C22 C21 H21 . . . 120.50 no
C20 C21 H21 . . . 120.50 no
C21 C22 C23 . . . 118.6(8) no
C21 C22 H22 . . . 120.70 no
C23 C22 H22 . . . 120.70 no
C22 C23 C24 . . . 119.8(8) no
C22 C23 H23 . . . 120.10 no
C24 C23 H23 . . . 120.10 no
N8 C24 C23 . . . 121.2(7) no
N8 C24 C27 . . . 115.6(7) no
C23 C24 C27 . . . 123.1(7) no
N9 C25 C20 . . . 113.7(7) no
N9 C25 C26 . . . 124.9(7) no
C20 C25 C26 . . . 120.9(7) no
C25 C26 H26A . . . 109.50 no
C25 C26 H26B . . . 109.50 no
H26A C26 H26B . . . 109.50 no
C25 C26 H26C . . . 109.50 no
H26A C26 H26C . . . 109.50 no
H26B C26 H26C . . . 109.50 no
N12 C27 C24 . . . 114.2(6) no
N12 C27 C28 . . . 124.8(7) no
C24 C27 C28 . . . 120.9(7) no
C27 C28 H28A . . . 109.50 no
C27 C28 H28B . . . 109.50 no
H28A C28 H28B . . . 109.50 no
C27 C28 H28C . . . 109.50 no
H28A C28 H28C . . . 109.50 no
H28B C28 H28C . . . 109.50 no
N11 C29 N10 . . . 116.5(7) no
N11 C29 C30 . . . 124.5(8) no
N10 C29 C30 . . . 119.1(7) no
C31 C30 C29 . . . 117.3(8) no
C31 C30 H30 . . . 121.30 no
C29 C30 H30 . . . 121.30 no
C30 C31 C32 . . . 119.9(8) no
C30 C31 H31 . . . 120.10 no
C32 C31 H31 . . . 120.10 no
C33 C32 C31 . . . 118.0(8) no
C33 C32 H32 . . . 121.00 no
C31 C32 H32 . . . 121.00 no
N11 C33 C32 . . . 124.2(8) no
N11 C33 H33 . . . 117.90 no
C32 C33 H33 . . . 117.90 no
N14 C34 N13 . . . 116.2(7) no
N14 C34 C35 . . . 124.0(7) no
N13 C34 C35 . . . 119.8(7) no
C36 C35 C34 . . . 117.2(8) no
C36 C35 H35 . . . 121.40 no
C34 C35 H35 . . . 121.40 no
C35 C36 C37 . . . 120.6(9) no
C35 C36 H36 . . . 119.70 no
C37 C36 H36 . . . 119.70 no
C38 C37 C36 . . . 117.8(8) no
C38 C37 H37 . . . 121.10 no
C36 C37 H37 . . . 121.10 no
N14 C38 C37 . . . 124.1(8) no
N14 C38 H38 . . . 117.90 no
C37 C38 H38 . . . 117.90 no
O6 S2 O4 . . . 114.3(4) no
O6 S2 O5 . . . 115.2(4) no
O4 S2 O5 . . . 114.8(3) no
O6 S2 C40 . . . 104.9(4) no
O4 S2 C40 . . . 102.1(4) no
O5 S2 C40 . . . 103.1(4) no
F4 C40 F6 . . . 108.1(8) no
F4 C40 F5 . . . 106.1(8) no
F6 C40 F5 . . . 106.4(7) no
F4 C40 S2 . . . 112.3(7) no
F6 C40 S2 . . . 112.4(6) no
F5 C40 S2 . . . 111.2(7) no
O1 S1 O2 . . . 118.6(4) no
O1 S1 O3 . . . 115.4(6) no
O2 S1 O3 . . . 112.6(5) no
O1 S1 C39 . . . 106.5(5) no
O2 S1 C39 . . . 104.9(5) no
O3 S1 C39 . . . 95.1(7) no
F2 C39 F3 . . . 111.9(10) no
F2 C39 F1 . . . 102.1(13) no
F3 C39 F1 . . . 108.4(11) no
F2 C39 S1 . . . 117.8(9) no
F3 C39 S1 . . . 113.1(10) no
F1 C39 S1 . . . 102.1(9) no
O7 S3 O8 . . . 116.4(5) no
O7 S3 O9 . . . 115.6(5) no
O8 S3 O9 . . . 112.4(5) no
O7 S3 C41 . . . 96.9(5) no
O8 S3 C41 . . . 107.3(5) no
O9 S3 C41 . . . 106.2(5) no
F7 C41 F8 . . . 103.0(8) no
F7 C41 F9 . . . 94.5(9) no
F8 C41 F9 . . . 95.(1) no
F7 C41 S3 . . . 123.6(10) no
F8 C41 S3 . . . 119.4(9) no
F9 C41 S3 . . . 115.2(6) no
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
Dy1 N2 . . 2.526(6) no
Dy1 N5 . . 2.551(6) no
Dy1 N4 . . 2.554(6) no
Dy1 N12 . . 2.555(6) no
Dy1 N9 . . 2.563(6) no
Dy1 N1 . . 2.564(6) no
Dy1 N8 . . 2.571(6) no
Dy1 N7 . . 2.585(6) no
Dy1 N14 . . 2.586(6) no
Dy1 N11 . . 2.609(6) no
N1 C1 . . 1.347(9) no
N1 C5 . . 1.348(9) no
N2 C6 . . 1.28(1) no
N2 N3 . . 1.359(8) no
N3 C10 . . 1.388(10) no
N3 H3N . . 0.8999 no
N4 C14 . . 1.348(10) no
N4 C10 . . 1.357(9) no
N5 C8 . . 1.307(10) no
N5 N6 . . 1.368(8) no
N6 C15 . . 1.379(10) no
N6 H6N . . 0.9000 no
N7 C19 . . 1.355(10) no
N7 C15 . . 1.367(9) no
N8 C20 . . 1.344(9) no
N8 C24 . . 1.349(9) no
N9 C25 . . 1.293(9) no
N9 N10 . . 1.365(8) no
N10 C29 . . 1.382(10) no
N10 H10N . . 0.9001 no
N11 C29 . . 1.325(10) no
N11 C33 . . 1.351(10) no
N12 C27 . . 1.279(10) no
N12 N13 . . 1.365(9) no
N13 C34 . . 1.395(10) no
N13 H13N . . 0.9002 no
N14 C34 . . 1.343(9) no
N14 C38 . . 1.355(10) no
C1 C2 . . 1.382(11) no
C1 C6 . . 1.470(11) no
C2 C3 . . 1.386(11) no
C2 H2 . . 0.9500 no
C3 C4 . . 1.383(11) no
C3 H3 . . 0.9500 no
C4 C5 . . 1.374(11) no
C4 H4 . . 0.9500 no
C5 C8 . . 1.479(10) no
C6 C7 . . 1.493(10) no
C7 H7A . . 0.9800 no
C7 H7B . . 0.9800 no
C7 H7C . . 0.9800 no
C8 C9 . . 1.496(10) no
C9 H9A . . 0.9800 no
C9 H9B . . 0.9800 no
C9 H9C . . 0.9800 no
C10 C11 . . 1.377(11) no
C11 C12 . . 1.376(12) no
C11 H11 . . 0.9500 no
C12 C13 . . 1.375(12) no
C12 H12 . . 0.9500 no
C13 C14 . . 1.382(12) no
C13 H13 . . 0.9500 no
C14 H14 . . 0.9500 no
C15 C16 . . 1.371(10) no
C16 C17 . . 1.362(11) no
C16 H16 . . 0.9500 no
C17 C18 . . 1.363(11) no
C17 H17 . . 0.9500 no
C18 C19 . . 1.373(11) no
C18 H18 . . 0.9500 no
C19 H19 . . 0.9500 no
C20 C21 . . 1.387(11) no
C20 C25 . . 1.488(10) no
C21 C22 . . 1.379(11) no
C21 H21 . . 0.9500 no
C22 C23 . . 1.387(11) no
C22 H22 . . 0.9500 no
C23 C24 . . 1.394(11) no
C23 H23 . . 0.9500 no
C24 C27 . . 1.496(10) no
C25 C26 . . 1.515(10) no
C26 H26A . . 0.9800 no
C26 H26B . . 0.9800 no
C26 H26C . . 0.9800 no
C27 C28 . . 1.502(10) no
C28 H28A . . 0.9800 no
C28 H28B . . 0.9800 no
C28 H28C . . 0.9800 no
C29 C30 . . 1.403(10) no
C30 C31 . . 1.359(12) no
C30 H30 . . 0.9500 no
C31 C32 . . 1.396(12) no
C31 H31 . . 0.9500 no
C32 C33 . . 1.363(11) no
C32 H32 . . 0.9500 no
C33 H33 . . 0.9500 no
C34 C35 . . 1.406(11) no
C35 C36 . . 1.355(12) no
C35 H35 . . 0.9500 no
C36 C37 . . 1.397(13) no
C36 H36 . . 0.9500 no
C37 C38 . . 1.365(13) no
C37 H37 . . 0.9500 no
C38 H38 . . 0.9500 no
S2 O6 . . 1.442(6) no
S2 O4 . . 1.456(6) no
S2 O5 . . 1.456(6) no
S2 C40 . . 1.796(10) no
C40 F4 . . 1.326(11) no
C40 F6 . . 1.333(10) no
C40 F5 . . 1.357(9) no
S1 O1 . . 1.373(8) no
S1 O2 . . 1.426(6) no
S1 O3 . . 1.485(9) no
S1 C39 . . 1.768(13) no
C39 F2 . . 1.240(12) no
C39 F3 . . 1.345(12) no
C39 F1 . . 1.429(16) no
S3 O7 . . 1.440(6) no
S3 O8 . . 1.445(7) no
S3 O9 . . 1.446(7) no
S3 C41 . . 1.604(14) no
C41 F7 . . 1.344(12) no
C41 F8 . . 1.383(12) no
C41 F9 . . 1.497(15) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N3 H3N O1 . . . 0.9000 2.1300 2.908(9) 144.60 no
N6 H6N O4 . . . 0.9000 2.1200 2.936(8) 151.10 no
N10 H10N O2 . . . 0.9000 2.3000 3.078(8) 144.00 no
N13 H13N O7 . . . 0.9000 2.1300 2.945(8) 150.40 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
N2 Dy1 N1 C1 . . . . 13.0(5) no
N5 Dy1 N1 C1 . . . . -165.9(6) no
N4 Dy1 N1 C1 . . . . 47.9(6) no
N12 Dy1 N1 C1 . . . . 143.3(5) no
N9 Dy1 N1 C1 . . . . -37.6(6) no
N8 Dy1 N1 C1 . . . . 170.(8) no
N7 Dy1 N1 C1 . . . . -131.6(5) no
N14 Dy1 N1 C1 . . . . 107.5(5) no
N11 Dy1 N1 C1 . . . . -69.7(5) no
N2 Dy1 N1 C5 . . . . -166.8(6) no
N5 Dy1 N1 C5 . . . . 14.3(5) no
N4 Dy1 N1 C5 . . . . -131.9(5) no
N12 Dy1 N1 C5 . . . . -36.5(6) no
N9 Dy1 N1 C5 . . . . 142.6(5) no
N8 Dy1 N1 C5 . . . . -10.(9) no
N7 Dy1 N1 C5 . . . . 48.6(6) no
N14 Dy1 N1 C5 . . . . -72.3(5) no
N11 Dy1 N1 C5 . . . . 110.5(6) no
N5 Dy1 N2 C6 . . . . -19.2(7) no
N4 Dy1 N2 C6 . . . . -163.5(7) no
N12 Dy1 N2 C6 . . . . -121.4(6) no
N9 Dy1 N2 C6 . . . . 115.8(6) no
N1 Dy1 N2 C6 . . . . -20.3(6) no
N8 Dy1 N2 C6 . . . . 160.3(6) no
N7 Dy1 N2 C6 . . . . 67.4(7) no
N14 Dy1 N2 C6 . . . . -88.6(6) no
N11 Dy1 N2 C6 . . . . 53.6(6) no
N5 Dy1 N2 N3 . . . . 177.7(4) no
N4 Dy1 N2 N3 . . . . 33.4(4) no
N12 Dy1 N2 N3 . . . . 75.5(5) no
N9 Dy1 N2 N3 . . . . -47.3(5) no
N1 Dy1 N2 N3 . . . . 176.6(5) no
N8 Dy1 N2 N3 . . . . -2.8(5) no
N7 Dy1 N2 N3 . . . . -95.7(5) no
N14 Dy1 N2 N3 . . . . 108.3(5) no
N11 Dy1 N2 N3 . . . . -109.5(5) no
C6 N2 N3 C10 . . . . 161.4(7) no
Dy1 N2 N3 C10 . . . . -34.9(8) no
N2 Dy1 N4 C14 . . . . 171.7(7) no
N5 Dy1 N4 C14 . . . . 64.1(8) no
N12 Dy1 N4 C14 . . . . 19.4(7) no
N9 Dy1 N4 C14 . . . . -106.7(7) no
N1 Dy1 N4 C14 . . . . 137.0(6) no
N8 Dy1 N4 C14 . . . . -41.9(6) no
N7 Dy1 N4 C14 . . . . -43.8(8) no
N14 Dy1 N4 C14 . . . . 80.6(7) no
N11 Dy1 N4 C14 . . . . -144.8(6) no
N2 Dy1 N4 C10 . . . . -31.6(5) no
N5 Dy1 N4 C10 . . . . -139.2(5) no
N12 Dy1 N4 C10 . . . . 176.0(6) no
N9 Dy1 N4 C10 . . . . 50.0(5) no
N1 Dy1 N4 C10 . . . . -66.4(6) no
N8 Dy1 N4 C10 . . . . 114.8(6) no
N7 Dy1 N4 C10 . . . . 112.9(5) no
N14 Dy1 N4 C10 . . . . -122.8(6) no
N11 Dy1 N4 C10 . . . . 11.9(6) no
N2 Dy1 N5 C8 . . . . -24.6(6) no
N4 Dy1 N5 C8 . . . . 64.3(7) no
N12 Dy1 N5 C8 . . . . 111.1(6) no
N9 Dy1 N5 C8 . . . . -128.3(5) no
N1 Dy1 N5 C8 . . . . -23.5(5) no
N8 Dy1 N5 C8 . . . . 156.0(5) no
N7 Dy1 N5 C8 . . . . -166.9(6) no
N14 Dy1 N5 C8 . . . . 48.2(5) no
N11 Dy1 N5 C8 . . . . -91.6(6) no
N2 Dy1 N5 N6 . . . . 176.1(4) no
N4 Dy1 N5 N6 . . . . -95.1(6) no
N12 Dy1 N5 N6 . . . . -48.3(4) no
N9 Dy1 N5 N6 . . . . 72.4(5) no
N1 Dy1 N5 N6 . . . . 177.2(5) no
N8 Dy1 N5 N6 . . . . -3.4(5) no
N7 Dy1 N5 N6 . . . . 33.7(4) no
N14 Dy1 N5 N6 . . . . -111.2(5) no
N11 Dy1 N5 N6 . . . . 109.1(5) no
C8 N5 N6 C15 . . . . 161.5(7) no
Dy1 N5 N6 C15 . . . . -39.1(7) no
N2 Dy1 N7 C19 . . . . 63.0(7) no
N5 Dy1 N7 C19 . . . . 169.6(6) no
N4 Dy1 N7 C19 . . . . -44.4(7) no
N12 Dy1 N7 C19 . . . . -110.8(6) no
N9 Dy1 N7 C19 . . . . 16.0(6) no
N1 Dy1 N7 C19 . . . . 134.9(6) no
N8 Dy1 N7 C19 . . . . -46.2(6) no
N14 Dy1 N7 C19 . . . . -146.9(6) no
N11 Dy1 N7 C19 . . . . 76.7(6) no
N2 Dy1 N7 C15 . . . . -134.5(5) no
N5 Dy1 N7 C15 . . . . -28.0(5) no
N4 Dy1 N7 C15 . . . . 118.1(5) no
N12 Dy1 N7 C15 . . . . 51.7(5) no
N9 Dy1 N7 C15 . . . . 178.4(5) no
N1 Dy1 N7 C15 . . . . -62.6(5) no
N8 Dy1 N7 C15 . . . . 116.2(5) no
N14 Dy1 N7 C15 . . . . 15.6(6) no
N11 Dy1 N7 C15 . . . . -120.8(5) no
N2 Dy1 N8 C20 . . . . -40.1(6) no
N5 Dy1 N8 C20 . . . . 139.4(5) no
N4 Dy1 N8 C20 . . . . -74.2(5) no
N12 Dy1 N8 C20 . . . . -169.9(6) no
N9 Dy1 N8 C20 . . . . 10.5(5) no
N1 Dy1 N8 C20 . . . . 163.(8) no
N7 Dy1 N8 C20 . . . . 104.3(5) no
N14 Dy1 N8 C20 . . . . -134.8(5) no
N11 Dy1 N8 C20 . . . . 43.4(6) no
N2 Dy1 N8 C24 . . . . 145.8(5) no
N5 Dy1 N8 C24 . . . . -34.7(6) no
N4 Dy1 N8 C24 . . . . 111.7(6) no
N12 Dy1 N8 C24 . . . . 16.0(5) no
N9 Dy1 N8 C24 . . . . -163.6(6) no
N1 Dy1 N8 C24 . . . . -11.(9) no
N7 Dy1 N8 C24 . . . . -69.8(5) no
N14 Dy1 N8 C24 . . . . 51.1(6) no
N11 Dy1 N8 C24 . . . . -130.8(5) no
N2 Dy1 N9 C25 . . . . 114.0(6) no
N5 Dy1 N9 C25 . . . . -123.2(5) no
N4 Dy1 N9 C25 . . . . 50.2(6) no
N12 Dy1 N9 C25 . . . . -22.6(6) no
N1 Dy1 N9 C25 . . . . 158.4(5) no
N8 Dy1 N9 C25 . . . . -22.2(5) no
N7 Dy1 N9 C25 . . . . -89.8(6) no
N14 Dy1 N9 C25 . . . . 63.4(7) no
N11 Dy1 N9 C25 . . . . -166.7(6) no
N2 Dy1 N9 N10 . . . . -46.2(5) no
N5 Dy1 N9 N10 . . . . 76.6(5) no
N4 Dy1 N9 N10 . . . . -110.0(5) no
N12 Dy1 N9 N10 . . . . 177.2(4) no
N1 Dy1 N9 N10 . . . . -1.8(5) no
N8 Dy1 N9 N10 . . . . 177.5(5) no
N7 Dy1 N9 N10 . . . . 110.0(5) no
N14 Dy1 N9 N10 . . . . -96.8(6) no
N11 Dy1 N9 N10 . . . . 33.1(4) no
C25 N9 N10 C29 . . . . 161.6(7) no
Dy1 N9 N10 C29 . . . . -37.8(7) no
N2 Dy1 N11 C29 . . . . 54.2(6) no
N5 Dy1 N11 C29 . . . . -179.3(6) no
N4 Dy1 N11 C29 . . . . 15.1(7) no
N12 Dy1 N11 C29 . . . . -132.7(6) no
N9 Dy1 N11 C29 . . . . -28.5(5) no
N1 Dy1 N11 C29 . . . . 119.2(6) no
N8 Dy1 N11 C29 . . . . -62.0(6) no
N7 Dy1 N11 C29 . . . . -118.3(6) no
N14 Dy1 N11 C29 . . . . 115.5(6) no
N2 Dy1 N11 C33 . . . . -107.5(6) no
N5 Dy1 N11 C33 . . . . 19.0(6) no
N4 Dy1 N11 C33 . . . . -146.6(6) no
N12 Dy1 N11 C33 . . . . 65.7(8) no
N9 Dy1 N11 C33 . . . . 169.8(7) no
N1 Dy1 N11 C33 . . . . -42.5(6) no
N8 Dy1 N11 C33 . . . . 136.4(6) no
N7 Dy1 N11 C33 . . . . 80.1(6) no
N14 Dy1 N11 C33 . . . . -46.1(7) no
N2 Dy1 N12 C27 . . . . -126.2(6) no
N5 Dy1 N12 C27 . . . . 112.2(6) no
N4 Dy1 N12 C27 . . . . -89.8(6) no
N9 Dy1 N12 C27 . . . . -21.6(7) no
N1 Dy1 N12 C27 . . . . 157.4(6) no
N8 Dy1 N12 C27 . . . . -22.0(6) no
N7 Dy1 N12 C27 . . . . 49.0(6) no
N14 Dy1 N12 C27 . . . . -164.2(7) no
N11 Dy1 N12 C27 . . . . 63.4(8) no
N2 Dy1 N12 N13 . . . . 71.1(5) no
N5 Dy1 N12 N13 . . . . -50.4(5) no
N4 Dy1 N12 N13 . . . . 107.5(5) no
N9 Dy1 N12 N13 . . . . 175.7(4) no
N1 Dy1 N12 N13 . . . . -5.3(5) no
N8 Dy1 N12 N13 . . . . 175.3(5) no
N7 Dy1 N12 N13 . . . . -113.7(5) no
N14 Dy1 N12 N13 . . . . 33.1(4) no
N11 Dy1 N12 N13 . . . . -99.3(6) no
C27 N12 N13 C34 . . . . 158.8(7) no
Dy1 N12 N13 C34 . . . . -37.9(7) no
N2 Dy1 N14 C34 . . . . 177.3(6) no
N5 Dy1 N14 C34 . . . . 51.1(6) no
N4 Dy1 N14 C34 . . . . -120.4(6) no
N12 Dy1 N14 C34 . . . . -27.9(5) no
N9 Dy1 N14 C34 . . . . -133.7(6) no
N1 Dy1 N14 C34 . . . . 115.6(6) no
N8 Dy1 N14 C34 . . . . -63.2(6) no
N7 Dy1 N14 C34 . . . . 12.9(7) no
N11 Dy1 N14 C34 . . . . 119.3(6) no
N2 Dy1 N14 C38 . . . . 14.5(7) no
N5 Dy1 N14 C38 . . . . -111.8(7) no
N4 Dy1 N14 C38 . . . . 76.8(7) no
N12 Dy1 N14 C38 . . . . 169.2(8) no
N9 Dy1 N14 C38 . . . . 63.4(9) no
N1 Dy1 N14 C38 . . . . -47.3(7) no
N8 Dy1 N14 C38 . . . . 133.9(7) no
N7 Dy1 N14 C38 . . . . -150.0(7) no
N11 Dy1 N14 C38 . . . . -43.6(8) no
C5 N1 C1 C2 . . . . -3.0(11) no
Dy1 N1 C1 C2 . . . . 177.2(6) no
C5 N1 C1 C6 . . . . 172.4(7) no
Dy1 N1 C1 C6 . . . . -7.4(8) no
N1 C1 C2 C3 . . . . 3.1(12) no
C6 C1 C2 C3 . . . . -171.9(8) no
C1 C2 C3 C4 . . . . -0.9(13) no
C2 C3 C4 C5 . . . . -1.4(13) no
C1 N1 C5 C4 . . . . 0.7(11) no
Dy1 N1 C5 C4 . . . . -179.5(6) no
C1 N1 C5 C8 . . . . 173.9(6) no
Dy1 N1 C5 C8 . . . . -6.3(9) no
C3 C4 C5 N1 . . . . 1.5(12) no
C3 C4 C5 C8 . . . . -171.3(7) no
N3 N2 C6 C1 . . . . -173.7(6) no
Dy1 N2 C6 C1 . . . . 24.3(9) no
N3 N2 C6 C7 . . . . 3.1(12) no
Dy1 N2 C6 C7 . . . . -158.9(6) no
N1 C1 C6 N2 . . . . -10.1(10) no
C2 C1 C6 N2 . . . . 165.2(7) no
N1 C1 C6 C7 . . . . 173.0(7) no
C2 C1 C6 C7 . . . . -11.7(12) no
N6 N5 C8 C5 . . . . -172.5(6) no
Dy1 N5 C8 C5 . . . . 29.5(8) no
N6 N5 C8 C9 . . . . 4.4(12) no
Dy1 N5 C8 C9 . . . . -153.6(7) no
N1 C5 C8 N5 . . . . -14.6(10) no
C4 C5 C8 N5 . . . . 158.7(8) no
N1 C5 C8 C9 . . . . 168.3(7) no
C4 C5 C8 C9 . . . . -18.4(12) no
C14 N4 C10 C11 . . . . 6.9(12) no
Dy1 N4 C10 C11 . . . . -152.2(7) no
C14 N4 C10 N3 . . . . -173.7(7) no
Dy1 N4 C10 N3 . . . . 27.3(8) no
N2 N3 C10 N4 . . . . 5.(1) no
N2 N3 C10 C11 . . . . -175.5(7) no
N4 C10 C11 C12 . . . . -4.7(13) no
N3 C10 C11 C12 . . . . 175.8(8) no
C10 C11 C12 C13 . . . . -0.8(13) no
C11 C12 C13 C14 . . . . 3.5(14) no
C10 N4 C14 C13 . . . . -3.8(12) no
Dy1 N4 C14 C13 . . . . 152.8(7) no
C12 C13 C14 N4 . . . . -1.2(14) no
C19 N7 C15 C16 . . . . 4.9(11) no
Dy1 N7 C15 C16 . . . . -159.0(6) no
C19 N7 C15 N6 . . . . -175.8(6) no
Dy1 N7 C15 N6 . . . . 20.3(8) no
N5 N6 C15 N7 . . . . 12.2(9) no
N5 N6 C15 C16 . . . . -168.5(7) no
N7 C15 C16 C17 . . . . -2.6(12) no
N6 C15 C16 C17 . . . . 178.2(7) no
C15 C16 C17 C18 . . . . -1.5(12) no
C16 C17 C18 C19 . . . . 2.9(13) no
C15 N7 C19 C18 . . . . -3.4(11) no
Dy1 N7 C19 C18 . . . . 159.0(6) no
C17 C18 C19 N7 . . . . -0.4(13) no
C24 N8 C20 C21 . . . . -1.3(11) no
Dy1 N8 C20 C21 . . . . -175.5(6) no
C24 N8 C20 C25 . . . . 173.3(6) no
Dy1 N8 C20 C25 . . . . -0.9(8) no
N8 C20 C21 C22 . . . . 2.9(12) no
C25 C20 C21 C22 . . . . -171.4(8) no
C20 C21 C22 C23 . . . . -1.3(13) no
C21 C22 C23 C24 . . . . -1.8(14) no
C20 N8 C24 C23 . . . . -2.0(11) no
Dy1 N8 C24 C23 . . . . 172.3(6) no
C20 N8 C24 C27 . . . . 174.3(6) no
Dy1 N8 C24 C27 . . . . -11.5(8) no
C22 C23 C24 N8 . . . . 3.6(13) no
C22 C23 C24 C27 . . . . -172.4(8) no
N10 N9 C25 C20 . . . . -170.6(6) no
Dy1 N9 C25 C20 . . . . 30.1(8) no
N10 N9 C25 C26 . . . . 2.2(11) no
Dy1 N9 C25 C26 . . . . -157.0(6) no
N8 C20 C25 N9 . . . . -18.5(10) no
C21 C20 C25 N9 . . . . 156.3(7) no
N8 C20 C25 C26 . . . . 168.4(7) no
C21 C20 C25 C26 . . . . -16.9(11) no
N13 N12 C27 C24 . . . . -173.6(6) no
Dy1 N12 C27 C24 . . . . 24.6(9) no
N13 N12 C27 C28 . . . . 4.5(11) no
Dy1 N12 C27 C28 . . . . -157.4(6) no
N8 C24 C27 N12 . . . . -7.8(10) no
C23 C24 C27 N12 . . . . 168.4(8) no
N8 C24 C27 C28 . . . . 174.0(7) no
C23 C24 C27 C28 . . . . -9.8(12) no
C33 N11 C29 N10 . . . . -175.1(7) no
Dy1 N11 C29 N10 . . . . 21.6(9) no
C33 N11 C29 C30 . . . . 5.8(12) no
Dy1 N11 C29 C30 . . . . -157.5(6) no
N9 N10 C29 N11 . . . . 10.4(10) no
N9 N10 C29 C30 . . . . -170.4(7) no
N11 C29 C30 C31 . . . . -3.3(13) no
N10 C29 C30 C31 . . . . 177.6(8) no
C29 C30 C31 C32 . . . . -0.1(13) no
C30 C31 C32 C33 . . . . 0.6(14) no
C29 N11 C33 C32 . . . . -5.1(12) no
Dy1 N11 C33 C32 . . . . 156.7(7) no
C31 C32 C33 N11 . . . . 2.1(13) no
C38 N14 C34 N13 . . . . -174.9(7) no
Dy1 N14 C34 N13 . . . . 20.7(9) no
C38 N14 C34 C35 . . . . 5.0(12) no
Dy1 N14 C34 C35 . . . . -159.4(7) no
N12 N13 C34 N14 . . . . 11.3(10) no
N12 N13 C34 C35 . . . . -168.6(7) no
N14 C34 C35 C36 . . . . -2.2(14) no
N13 C34 C35 C36 . . . . 177.7(9) no
C34 C35 C36 C37 . . . . -2.9(16) no
C35 C36 C37 C38 . . . . 4.8(18) no
C34 N14 C38 C37 . . . . -2.9(14) no
Dy1 N14 C38 C37 . . . . 160.1(9) no
C36 C37 C38 N14 . . . . -1.8(18) no
O6 S2 C40 F4 . . . . 177.1(6) no
O4 S2 C40 F4 . . . . -63.3(7) no
O5 S2 C40 F4 . . . . 56.1(7) no
O6 S2 C40 F6 . . . . -60.7(7) no
O4 S2 C40 F6 . . . . 58.9(7) no
O5 S2 C40 F6 . . . . 178.3(6) no
O6 S2 C40 F5 . . . . 58.4(7) no
O4 S2 C40 F5 . . . . 178.0(6) no
O5 S2 C40 F5 . . . . -62.6(7) no
O1 S1 C39 F2 . . . . 174.2(11) no
O2 S1 C39 F2 . . . . 47.6(13) no
O3 S1 C39 F2 . . . . -67.4(13) no
O1 S1 C39 F3 . . . . -52.8(11) no
O2 S1 C39 F3 . . . . -179.4(9) no
O3 S1 C39 F3 . . . . 65.6(10) no
O1 S1 C39 F1 . . . . 63.4(9) no
O2 S1 C39 F1 . . . . -63.2(8) no
O3 S1 C39 F1 . . . . -178.2(8) no
O7 S3 C41 F7 . . . . -63.4(10) no
O8 S3 C41 F7 . . . . 176.2(9) no
O9 S3 C41 F7 . . . . 55.9(10) no
O7 S3 C41 F8 . . . . 69.9(9) no
O8 S3 C41 F8 . . . . -50.5(10) no
O9 S3 C41 F8 . . . . -170.9(8) no
O7 S3 C41 F9 . . . . -178.0(8) no
O8 S3 C41 F9 . . . . 61.6(9) no
O9 S3 C41 F9 . . . . -58.8(9) no
