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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_yy1092_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2281201'
loop_
_audit_author_name
_audit_author_address
yi.yin
;Ocean University of China
China
;
_audit_update_record             
;
2023-07-13 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)


;
_audit_creation_date             2023-06-02
_chemical_formula_sum            'C72 H87 Dy2 K2 N17 O27'
_chemical_formula_weight         2025.780
_refine_ls_R_factor_all          0.124
_cell_length_a                   37.4123(16)
_cell_length_b                   20.4814(8)
_cell_length_c                   27.5912(9)
_cell_angle_alpha                90.000
_cell_angle_beta                 108.464(2)
_cell_angle_gamma                90.000
_cell_volume                     20053.6(14)
_cell_formula_units_Z            8
_symmetry_cell_setting           monoclinic
_symmetry_int_tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  -C_2yc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Dy ? ?
O ? ?
N ? ?
H ? ?
C ? ?
K ? ?


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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.5986(0) 0.1575(0) 0.2685(0) 1.000 8 f ? d Uani 0.04464(14) ? ?
Dy2 Dy 0.6157(0) 0.3367(0) 0.4778(0) 1.000 8 f ? d Uani 0.04414(14) ? ?
O28 O 0.6717(2) 0.3286(3) 0.6574(2) 1.000 8 f ? d Uani 0.0419(12) ? ?
O1 O 0.6543(2) 0.1338(3) 0.1358(2) 1.000 8 f ? d Uani 0.0510(13) ? ?
O2 O 0.6409(2) 0.1303(3) 0.2230(2) 1.000 8 f ? d Uani 0.0393(11) ? ?
O3 O 0.5185(2) 0.1073(3) 0.0974(2) 1.000 8 f ? d Uani 0.0489(13) ? ?
O4 O 0.5579(2) 0.1678(2) 0.1806(2) 1.000 8 f ? d Uani 0.0364(11) ? ?
O5 O 0.6429(2) 0.2462(3) 0.3210(2) 1.000 8 f ? d Uani 0.0369(11) ? ?
O6 O 0.6113(2) 0.1345(3) 0.3638(2) 1.000 8 f ? d Uani 0.0360(11) ? ?
O7 O 0.5549(2) 0.2419(2) 0.2892(2) 1.000 8 f ? d Uani 0.0329(11) ? ?
O8 O 0.5782(2) 0.0478(2) 0.2458(2) 1.000 8 f ? d Uani 0.0424(12) ? ?
O9 O 0.5967(3) -0.0680(3) 0.2148(3) 1.000 8 f ? d Uani 0.082(2) ? ?
O10 O 0.6438(2) 0.2274(2) 0.4588(2) 1.000 8 f ? d Uani 0.0364(11) ? ?
O11 O 0.5622(2) 0.2837(2) 0.4058(2) 1.000 8 f ? d Uani 0.0366(12) ? ?
O12 O 0.6322(2) 0.3587(3) 0.3958(2) 1.000 8 f ? d Uani 0.0378(11) ? ?
O13 O 0.6614(2) 0.3376(3) 0.5599(2) 1.000 8 f ? d Uani 0.0395(12) ? ?
O14 O 0.6223(2) 0.4509(2) 0.4959(2) 1.000 8 f ? d Uani 0.0401(12) ? ?
O15 O 0.5781(2) 0.3479(2) 0.5330(2) 1.000 8 f ? d Uani 0.0368(11) ? ?
O16 O 0.5553(2) 0.4246(3) 0.5996(2) 1.000 8 f ? d Uani 0.0464(12) ? ?
O17 O 0.6605(2) 0.5439(3) 0.5550(2) 1.000 8 f ? d Uani 0.0490(13) ? ?
N1 N 0.6050(2) 0.2758(3) 0.2242(2) 1.000 8 f ? d Uani 0.0375(14) ? ?
N2 N 0.6260(2) 0.3222(3) 0.2584(2) 1.000 8 f ? d Uani 0.0416(16) ? ?
H2 H 0.6266 0.3631 0.2490 1.000 8 f ? calc Uiso 0.05000 ? ?
N3 N 0.6686(2) 0.0912(3) 0.3776(2) 1.000 8 f ? d Uani 0.0376(15) ? ?
H3 H 0.6889 0.0736 0.3993 1.000 8 f ? calc Uiso 0.04500 ? ?
N4 N 0.6646(2) 0.0954(3) 0.3257(2) 1.000 8 f ? d Uani 0.0367(13) ? ?
N5 N 0.5186(2) 0.1671(3) 0.3122(2) 1.000 8 f ? d Uani 0.0355(14) ? ?
H5 H 0.4999 0.1593 0.3242 1.000 8 f ? calc Uiso 0.04300 ? ?
N6 N 0.5375(2) 0.1169(3) 0.2968(2) 1.000 8 f ? d Uani 0.0355(13) ? ?
N7 N 0.6084(2) 0.1646(3) 0.4922(2) 1.000 8 f ? d Uani 0.0350(14) ? ?
H7 H 0.6009 0.1251 0.4971 1.000 8 f ? calc Uiso 0.04200 ? ?
N8 N 0.5947(2) 0.2195(3) 0.5109(2) 1.000 8 f ? d Uani 0.0362(13) ? ?
N9 N 0.6947(2) 0.3420(3) 0.4319(2) 1.000 8 f ? d Uani 0.0385(15) ? ?
H9 H 0.7168 0.3376 0.4274 1.000 8 f ? calc Uiso 0.04600 ? ?
N10 N 0.6911(2) 0.3386(3) 0.4805(2) 1.000 8 f ? d Uani 0.0342(13) ? ?
N11 N 0.5347(2) 0.3789(3) 0.3741(2) 1.000 8 f ? d Uani 0.0346(14) ? ?
H11 H 0.5163 0.3990 0.3509 1.000 8 f ? calc Uiso 0.04200 ? ?
N12 N 0.5603(2) 0.4138(3) 0.4132(2) 1.000 8 f ? d Uani 0.0341(13) ? ?
C1 C 0.7152(3) 0.5623(5) 0.6242(4) 1.000 8 f ? d Uani 0.067(3) ? ?
H1A H 0.7295 0.5355 0.6074 1.000 8 f ? calc Uiso 0.10000 ? ?
H1B H 0.7050 0.5345 0.6456 1.000 8 f ? calc Uiso 0.10000 ? ?
H1C H 0.7319 0.5953 0.6456 1.000 8 f ? calc Uiso 0.10000 ? ?
C2 C 0.6834(3) 0.5955(4) 0.5845(3) 1.000 8 f ? d Uani 0.058(2) ? ?
H2A H 0.6686 0.6226 0.6008 1.000 8 f ? calc Uiso 0.07000 ? ?
H2B H 0.6932 0.6237 0.5624 1.000 8 f ? calc Uiso 0.07000 ? ?
C3 C 0.6289(2) 0.5638(4) 0.5155(3) 1.000 8 f ? d Uani 0.0429(17) ? ?
C4 C 0.6095(2) 0.5096(4) 0.4855(3) 1.000 8 f ? d Uani 0.0389(16) ? ?
C5 C 0.5648(3) 0.5917(4) 0.4343(3) 1.000 8 f ? d Uani 0.049(2) ? ?
H5A H 0.5429 0.6016 0.4066 1.000 8 f ? calc Uiso 0.05800 ? ?
C6 C 0.5767(2) 0.5248(4) 0.4442(3) 1.000 8 f ? d Uani 0.0403(18) ? ?
C7 C 0.5839(3) 0.6393(4) 0.4631(4) 1.000 8 f ? d Uani 0.057(2) ? ?
H7A H 0.5756 0.6831 0.4560 1.000 8 f ? calc Uiso 0.06800 ? ?
C8 C 0.6171(3) 0.6256(4) 0.5050(4) 1.000 8 f ? d Uani 0.053(2) ? ?
H8 H 0.6308 0.6603 0.5254 1.000 8 f ? calc Uiso 0.06300 ? ?
C9 C 0.5545(2) 0.4761(4) 0.4100(3) 1.000 8 f ? d Uani 0.0381(17) ? ?
H9A H 0.5336 0.4912 0.3826 1.000 8 f ? calc Uiso 0.04600 ? ?
C10 C 0.5387(2) 0.3145(4) 0.3728(3) 1.000 8 f ? d Uani 0.0313(15) ? ?
C11 C 0.5101(2) 0.2814(4) 0.3278(3) 1.000 8 f ? d Uani 0.0363(16) ? ?
H11A H 0.4990 0.3137 0.3005 1.000 8 f ? calc Uiso 0.04400 ? ?
H11B H 0.4896 0.2622 0.3387 1.000 8 f ? calc Uiso 0.04400 ? ?
C12 C 0.5302(2) 0.2279(4) 0.3079(2) 1.000 8 f ? d Uani 0.0332(15) ? ?
C13 C 0.5276(3) 0.0597(4) 0.3061(3) 1.000 8 f ? d Uani 0.0468(19) ? ?
H13 H 0.5089 0.0564 0.3226 1.000 8 f ? calc Uiso 0.05600 ? ?
C14 C 0.5430(3) -0.0010(4) 0.2932(4) 1.000 8 f ? d Uani 0.063(3) ? ?
C15 C 0.5661(3) -0.0031(4) 0.2620(4) 1.000 8 f ? d Uani 0.052(2) ? ?
C16 C 0.5767(4) -0.0663(5) 0.2492(5) 1.000 8 f ? d Uani 0.086(3) ? ?
C17 C 0.5653(5) -0.1233(6) 0.2676(7) 1.000 8 f ? d Uani 0.124(5) ? ?
H17 H 0.5737 -0.1646 0.2599 1.000 8 f ? calc Uiso 0.14800 ? ?
C18 C 0.5418(5) -0.1192(6) 0.2971(7) 1.000 8 f ? d Uani 0.138(6) ? ?
H18 H 0.5343 -0.1581 0.3101 1.000 8 f ? calc Uiso 0.16600 ? ?
C19 C 0.5289(4) -0.0597(5) 0.3081(6) 1.000 8 f ? d Uani 0.104(4) ? ?
H19 H 0.5107 -0.0579 0.3255 1.000 8 f ? calc Uiso 0.12500 ? ?
C20 C 0.6136(9) -0.1208(13) 0.2101(10) 0.500 8 f ? d Uani 0.095(6) A 1
H20A H 0.6202 -0.1194 0.1781 0.500 8 f ? calc Uiso 0.11500 A 1
H20B H 0.5967 -0.1586 0.2082 0.500 8 f ? calc Uiso 0.11500 A 1
C21 C 0.6363(8) -0.0594(9) 0.2386(8) 0.500 8 f ? d Uani 0.070(4) A 2
H21A H 0.6395 -0.0173 0.2572 0.500 8 f ? calc Uiso 0.08400 A 2
H21B H 0.6472 -0.0533 0.2106 0.500 8 f ? calc Uiso 0.08400 A 2
C22 C 0.6623(13) -0.1094(19) 0.2763(15) 0.500 8 f ? d Uani 0.131(15) A 2
H22A H 0.6723 -0.1408 0.2571 0.500 8 f ? calc Uiso 0.19600 A 2
H22B H 0.6476 -0.1327 0.2947 0.500 8 f ? calc Uiso 0.19600 A 2
H22C H 0.6832 -0.0862 0.3008 0.500 8 f ? calc Uiso 0.19600 A 2
C23 C 0.6466(11) -0.129(2) 0.2519(15) 0.500 8 f ? d Uani 0.111(11) A 1
H23A H 0.6635 -0.1593 0.2428 0.500 8 f ? calc Uiso 0.16700 A 1
H23B H 0.6400 -0.1454 0.2812 0.500 8 f ? calc Uiso 0.16700 A 1
H23C H 0.6592 -0.0862 0.2607 0.500 8 f ? calc Uiso 0.16700 A 1
C24 C 0.4878(3) 0.0071(5) 0.0684(4) 1.000 8 f ? d Uani 0.076(3) ? ?
H24A H 0.4724 -0.0171 0.0385 1.000 8 f ? calc Uiso 0.11400 ? ?
H24B H 0.4744 0.0097 0.0937 1.000 8 f ? calc Uiso 0.11400 ? ?
H24C H 0.5118 -0.0155 0.0834 1.000 8 f ? calc Uiso 0.11400 ? ?
C25 C 0.4948(3) 0.0737(5) 0.0529(3) 1.000 8 f ? d Uani 0.068(3) ? ?
H25A H 0.5074 0.0715 0.0264 1.000 8 f ? calc Uiso 0.08100 ? ?
H25B H 0.4707 0.0974 0.0387 1.000 8 f ? calc Uiso 0.08100 ? ?
C26 C 0.5315(2) 0.1688(4) 0.0901(3) 1.000 8 f ? d Uani 0.0435(16) ? ?
C27 C 0.5544(2) 0.1989(4) 0.1370(3) 1.000 8 f ? d Uani 0.0382(15) ? ?
C28 C 0.5693(2) 0.2607(4) 0.1342(3) 1.000 8 f ? d Uani 0.0372(16) ? ?
C29 C 0.5615(3) 0.2911(5) 0.0857(3) 1.000 8 f ? d Uani 0.047(2) ? ?
H29 H 0.5726 0.3321 0.0833 1.000 8 f ? calc Uiso 0.05700 ? ?
C30 C 0.5384(3) 0.2626(5) 0.0425(3) 1.000 8 f ? d Uani 0.060(2) ? ?
H30 H 0.5322 0.2849 0.0108 1.000 8 f ? calc Uiso 0.07200 ? ?
C31 C 0.5239(3) 0.2004(5) 0.0451(3) 1.000 8 f ? d Uani 0.055(2) ? ?
H31 H 0.5083 0.1801 0.0148 1.000 8 f ? calc Uiso 0.06600 ? ?
C32 C 0.5925(2) 0.2970(4) 0.1776(3) 1.000 8 f ? d Uani 0.0382(17) ? ?
H32 H 0.5993 0.3402 0.1715 1.000 8 f ? calc Uiso 0.04600 ? ?
C33 C 0.6451(2) 0.3032(4) 0.3057(3) 1.000 8 f ? d Uani 0.0396(18) ? ?
C34 C 0.6699(3) 0.3525(4) 0.3403(3) 1.000 8 f ? d Uani 0.0441(19) ? ?
H34A H 0.6643 0.3964 0.3249 1.000 8 f ? calc Uiso 0.05300 ? ?
H34B H 0.6966 0.3424 0.3447 1.000 8 f ? calc Uiso 0.05300 ? ?
C35 C 0.6636(3) 0.3521(3) 0.3921(3) 1.000 8 f ? d Uani 0.0373(17) ? ?
C36 C 0.7217(2) 0.3248(3) 0.5156(3) 1.000 8 f ? d Uani 0.0349(16) ? ?
H36 H 0.7437 0.3188 0.5059 1.000 8 f ? calc Uiso 0.04200 ? ?
C37 C 0.7255(2) 0.3175(3) 0.5695(3) 1.000 8 f ? d Uani 0.0354(16) ? ?
C38 C 0.7618(2) 0.2991(4) 0.6031(3) 1.000 8 f ? d Uani 0.0426(18) ? ?
H38 H 0.7820 0.2921 0.5898 1.000 8 f ? calc Uiso 0.05100 ? ?
C39 C 0.7676(2) 0.2917(4) 0.6541(3) 1.000 8 f ? d Uani 0.0437(19) ? ?
H39 H 0.7917 0.2789 0.6760 1.000 8 f ? calc Uiso 0.05200 ? ?
C40 C 0.7382(2) 0.3028(4) 0.6746(3) 1.000 8 f ? d Uani 0.0456(19) ? ?
H40 H 0.7427 0.2996 0.7104 1.000 8 f ? calc Uiso 0.05500 ? ?
C41 C 0.7029(2) 0.3185(4) 0.6426(3) 1.000 8 f ? d Uani 0.0374(16) ? ?
C42 C 0.6954(2) 0.3255(4) 0.5886(3) 1.000 8 f ? d Uani 0.0344(14) ? ?
C43 C 0.6754(3) 0.3163(5) 0.7104(3) 1.000 8 f ? d Uani 0.050(2) ? ?
H43A H 0.6910 0.3505 0.7326 1.000 8 f ? calc Uiso 0.06000 ? ?
H43B H 0.6872 0.2732 0.7213 1.000 8 f ? calc Uiso 0.06000 ? ?
C44 C 0.6358(3) 0.3175(6) 0.7132(4) 1.000 8 f ? d Uani 0.067(3) ? ?
H44A H 0.6212 0.2817 0.6926 1.000 8 f ? calc Uiso 0.10100 ? ?
H44B H 0.6238 0.3593 0.6999 1.000 8 f ? calc Uiso 0.10100 ? ?
H44C H 0.6365 0.3125 0.7488 1.000 8 f ? calc Uiso 0.10100 ? ?
C45 C 0.5418(3) 0.5335(4) 0.5698(3) 1.000 8 f ? d Uani 0.053(2) ? ?
H45A H 0.5269 0.5606 0.5412 1.000 8 f ? calc Uiso 0.08000 ? ?
H45B H 0.5687 0.5412 0.5756 1.000 8 f ? calc Uiso 0.08000 ? ?
H45C H 0.5356 0.5449 0.6007 1.000 8 f ? calc Uiso 0.08000 ? ?
C46 C 0.5328(3) 0.4623(4) 0.5571(3) 1.000 8 f ? d Uani 0.0464(19) ? ?
H46A H 0.5057 0.4539 0.5513 1.000 8 f ? calc Uiso 0.05600 ? ?
H46B H 0.5387 0.4503 0.5257 1.000 8 f ? calc Uiso 0.05600 ? ?
C47 C 0.5475(2) 0.3580(4) 0.5958(3) 1.000 8 f ? d Uani 0.0427(17) ? ?
C48 C 0.5310(3) 0.3302(5) 0.6283(3) 1.000 8 f ? d Uani 0.052(2) ? ?
H48 H 0.5231 0.3573 0.6509 1.000 8 f ? calc Uiso 0.06200 ? ?
C49 C 0.5255(3) 0.2637(5) 0.6291(4) 1.000 8 f ? d Uani 0.060(2) ? ?
H49 H 0.5120 0.2453 0.6499 1.000 8 f ? calc Uiso 0.07200 ? ?
C50 C 0.5400(3) 0.2243(5) 0.5989(3) 1.000 8 f ? d Uani 0.056(2) ? ?
H50 H 0.5376 0.1782 0.6005 1.000 8 f ? calc Uiso 0.06700 ? ?
C51 C 0.5583(2) 0.2514(4) 0.5659(3) 1.000 8 f ? d Uani 0.0382(16) ? ?
C52 C 0.5617(2) 0.3194(4) 0.5625(3) 1.000 8 f ? d Uani 0.0385(14) ? ?
C53 C 0.5749(2) 0.2059(4) 0.5395(3) 1.000 8 f ? d Uani 0.0390(17) ? ?
H53 H 0.5706 0.1609 0.5439 1.000 8 f ? calc Uiso 0.04700 ? ?
C54 C 0.6327(2) 0.1730(3) 0.4672(3) 1.000 8 f ? d Uani 0.0336(16) ? ?
C55 C 0.6476(2) 0.1114(3) 0.4503(3) 1.000 8 f ? d Uani 0.0362(17) ? ?
H55A H 0.6749 0.1070 0.4687 1.000 8 f ? calc Uiso 0.04300 ? ?
H55B H 0.6346 0.0729 0.4584 1.000 8 f ? calc Uiso 0.04300 ? ?
C56 C 0.6411(2) 0.1143(3) 0.3936(3) 1.000 8 f ? d Uani 0.0341(16) ? ?
C57 C 0.6936(2) 0.0754(4) 0.3146(3) 1.000 8 f ? d Uani 0.0421(18) ? ?
H57 H 0.7136 0.0577 0.3420 1.000 8 f ? calc Uiso 0.05100 ? ?
C58 C 0.6992(2) 0.0766(4) 0.2652(3) 1.000 8 f ? d Uani 0.0386(17) ? ?
C59 C 0.7335(3) 0.0527(4) 0.2614(3) 1.000 8 f ? d Uani 0.050(2) ? ?
H59 H 0.7515 0.0346 0.2907 1.000 8 f ? calc Uiso 0.06000 ? ?
C60 C 0.7412(3) 0.0552(4) 0.2163(3) 1.000 8 f ? d Uani 0.051(2) ? ?
H60 H 0.7644 0.0385 0.2144 1.000 8 f ? calc Uiso 0.06100 ? ?
C61 C 0.7153(3) 0.0820(4) 0.1735(3) 1.000 8 f ? d Uani 0.0478(19) ? ?
H61 H 0.7207 0.0838 0.1421 1.000 8 f ? calc Uiso 0.05700 ? ?
C62 C 0.6719(2) 0.1050(4) 0.2213(3) 1.000 8 f ? d Uani 0.0413(15) ? ?
C63 C 0.6817(3) 0.1062(4) 0.1764(3) 1.000 8 f ? d Uani 0.0434(17) ? ?
C64 C 0.6620(3) 0.1438(5) 0.0876(3) 1.000 8 f ? d Uani 0.064(3) ? ?
H64A H 0.6626 0.1014 0.0707 1.000 8 f ? calc Uiso 0.07600 ? ?
H64B H 0.6867 0.1655 0.0939 1.000 8 f ? calc Uiso 0.07600 ? ?
C65 C 0.6317(4) 0.1850(6) 0.0556(4) 1.000 8 f ? d Uani 0.080(3) ? ?
H65A H 0.6379 0.1987 0.0252 1.000 8 f ? calc Uiso 0.12000 ? ?
H65B H 0.6288 0.2236 0.0749 1.000 8 f ? calc Uiso 0.12000 ? ?
H65C H 0.6081 0.1602 0.0451 1.000 8 f ? calc Uiso 0.12000 ? ?
O21 O 0.4747(3) 0.4312(5) 0.2979(3) 1.000 8 f ? d Uani 0.106(3) ? ?
N13 N 0.4284(2) 0.4826(3) 0.2385(2) 1.000 8 f ? d Uani 0.0457(17) ? ?
C69 C 0.4277(4) 0.5347(6) 0.2724(4) 1.000 8 f ? d Uani 0.084(4) ? ?
H69A H 0.4467 0.5673 0.2716 1.000 8 f ? calc Uiso 0.12500 ? ?
H69B H 0.4333 0.5177 0.3072 1.000 8 f ? calc Uiso 0.12500 ? ?
H69C H 0.4027 0.5550 0.2616 1.000 8 f ? calc Uiso 0.12500 ? ?
C70 C 0.4050(3) 0.4873(6) 0.1868(4) 1.000 8 f ? d Uani 0.072(3) ? ?
H70A H 0.3788 0.4932 0.1856 1.000 8 f ? calc Uiso 0.10900 ? ?
H70B H 0.4073 0.4473 0.1685 1.000 8 f ? calc Uiso 0.10900 ? ?
H70C H 0.4129 0.5248 0.1706 1.000 8 f ? calc Uiso 0.10900 ? ?
C71 C 0.4514(3) 0.4340(6) 0.2546(4) 1.000 8 f ? d Uani 0.075(3) ? ?
H71 H 0.4502 0.3986 0.2319 1.000 8 f ? calc Uiso 0.09000 ? ?
O23 O 0.2273(2) 0.5299(3) 0.4527(2) 1.000 8 f ? d Uani 0.0660(19) ? ?
N15 N 0.2702(2) 0.4925(4) 0.5248(2) 1.000 8 f ? d Uani 0.0491(17) ? ?
C72 C 0.2602(3) 0.5211(4) 0.4801(3) 1.000 8 f ? d Uani 0.048(2) ? ?
H72 H 0.2797 0.5363 0.4677 1.000 8 f ? calc Uiso 0.05800 ? ?
C73 C 0.2413(4) 0.4696(6) 0.5453(4) 1.000 8 f ? d Uani 0.084(3) ? ?
H73A H 0.2383 0.5011 0.5705 1.000 8 f ? calc Uiso 0.12500 ? ?
H73B H 0.2487 0.4272 0.5618 1.000 8 f ? calc Uiso 0.12500 ? ?
H73C H 0.2174 0.4652 0.5176 1.000 8 f ? calc Uiso 0.12500 ? ?
C74 C 0.3100(3) 0.4843(5) 0.5541(4) 1.000 8 f ? d Uani 0.071(3) ? ?
H74A H 0.3256 0.5034 0.5351 1.000 8 f ? calc Uiso 0.10600 ? ?
H74B H 0.3158 0.4376 0.5595 1.000 8 f ? calc Uiso 0.10600 ? ?
H74C H 0.3154 0.5062 0.5872 1.000 8 f ? calc Uiso 0.10600 ? ?
O22 O 0.2661(2) 0.8692(3) 0.4254(3) 1.000 8 f ? d Uani 0.069(2) ? ?
N01C N 0.3097(2) 0.8655(3) 0.3866(3) 1.000 8 f ? d Uani 0.0516(18) ? ?
C66 C 0.2999(5) 0.9278(7) 0.3616(7) 1.000 8 f ? d Uani 0.149(8) ? ?
H66A H 0.2881 0.9211 0.3248 1.000 8 f ? calc Uiso 0.22400 ? ?
H66B H 0.3227 0.9543 0.3675 1.000 8 f ? calc Uiso 0.22400 ? ?
H66C H 0.2822 0.9504 0.3755 1.000 8 f ? calc Uiso 0.22400 ? ?
C67 C 0.3399(3) 0.8306(5) 0.3748(5) 1.000 8 f ? d Uani 0.065(3) ? ?
H67A H 0.3449 0.7894 0.3938 1.000 8 f ? calc Uiso 0.09700 ? ?
H67B H 0.3628 0.8575 0.3847 1.000 8 f ? calc Uiso 0.09700 ? ?
H67C H 0.3324 0.8215 0.3381 1.000 8 f ? calc Uiso 0.09700 ? ?
C68 C 0.2916(3) 0.8433(4) 0.4149(3) 1.000 8 f ? d Uani 0.049(2) ? ?
H68 H 0.2991 0.8014 0.4295 1.000 8 f ? calc Uiso 0.05900 ? ?
O18 O 0.6649(2) 0.4737(3) 0.7017(2) 1.000 8 f ? d Uani 0.0609(17) ? ?
O19 O 0.6567(2) 0.5578(3) 0.7438(2) 1.000 8 f ? d Uani 0.067(2) ? ?
O20 O 0.6319(2) 0.5548(3) 0.6624(2) 1.000 8 f ? d Uani 0.0580(16) ? ?
N14 N 0.6511(2) 0.5276(3) 0.7025(3) 1.000 8 f ? d Uani 0.0442(15) ? ?
O24 O 0.5903(3) -0.0478(3) 0.0812(3) 1.000 8 f ? d Uani 0.082(2) ? ?
O25 O 0.6008(3) -0.0313(3) 0.0108(3) 1.000 8 f ? d Uani 0.085(2) ? ?
O26 O 0.5853(3) 0.0472(4) 0.0500(3) 1.000 8 f ? d Uani 0.084(2) ? ?
N16 N 0.5927(3) -0.0127(4) 0.0486(3) 1.000 8 f ? d Uani 0.063(2) ? ?
K2 K 0.6310 0.4360(1) 0.6003(1) 1.000 8 f ? d Uani 0.0410(4) ? ?
K1 K 0.5895(1) 0.0517(1) 0.1531(1) 1.000 8 f ? d Uani 0.0476(5) ? ?



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 O2 . . 2.379(5) no
Dy1 O4 . . 2.431(5) no
Dy1 O5 . . 2.573(5) no
Dy1 O6 . . 2.563(5) no
Dy1 O7 . . 2.564(5) no
Dy1 O8 . . 2.392(5) no
Dy1 N1 . . 2.757(6) no
Dy1 N4 . . 2.782(6) no
Dy1 N6 . . 2.768(7) no
Dy1 K1 . . 3.7779(17) no
Dy2 O10 . . 2.596(5) no
Dy2 O11 . . 2.571(5) no
Dy2 O12 . . 2.566(5) no
Dy2 O13 . . 2.367(5) no
Dy2 O14 . . 2.389(5) no
Dy2 O15 . . 2.393(5) no
Dy2 N8 . . 2.768(6) no
Dy2 N10 . . 2.797(7) no
Dy2 N12 . . 2.762(6) no
Dy2 K2 . . 3.8297(16) no
O28 C41 . . 1.367(10) no
O28 C43 . . 1.447(9) no
O28 K2 . . 2.851(5) no
O1 C63 . . 1.379(10) no
O1 C64 . . 1.462(9) no
O1 K1 . . 3.107(7) no
O2 C62 . . 1.283(10) no
O2 K1 . . 2.768(6) no
O3 C25 . . 1.44(1) no
O3 C26 . . 1.39(1) no
O3 K1 . . 2.851(6) no
O4 C27 . . 1.330(9) no
O4 K1 . . 2.864(6) no
O5 C33 . . 1.253(9) no
O6 C56 . . 1.230(9) no
O7 C12 . . 1.226(9) no
O8 C15 . . 1.272(10) no
O8 K1 . . 2.726(5) no
O9 C16 . . 1.382(13) no
O9 C20 . . 1.28(2) no
O9 C21 . . 1.43(3) no
O9 K1 . . 2.949(7) no
O10 C54 . . 1.237(9) no
O11 C10 . . 1.222(8) no
O12 C35 . . 1.22(1) no
O13 C42 . . 1.295(9) no
O13 K2 . . 2.719(5) no
O14 C4 . . 1.293(9) no
O14 K2 . . 2.810(5) no
O15 C52 . . 1.301(10) no
O15 K2 . . 2.881(5) no
O16 C46 . . 1.432(9) no
O16 C47 . . 1.392(10) no
O16 K2 . . 2.836(6) no
O17 C2 . . 1.438(10) no
O17 C3 . . 1.391(10) no
O17 K2 . . 2.921(6) no
N1 N2 . . 1.394(9) no
N1 C32 . . 1.295(9) no
N2 H2 . . 0.8800 no
N2 C33 . . 1.332(9) no
N3 H3 . . 0.8800 no
N3 N4 . . 1.396(8) no
N3 C56 . . 1.326(10) no
N4 C57 . . 1.282(10) no
N5 H5 . . 0.8800 no
N5 N6 . . 1.389(9) no
N5 C12 . . 1.337(10) no
N6 C13 . . 1.278(10) no
N7 H7 . . 0.8800 no
N7 N8 . . 1.401(8) no
N7 C54 . . 1.313(10) no
N8 C53 . . 1.273(10) no
N9 H9 . . 0.8800 no
N9 N10 . . 1.390(8) no
N9 C35 . . 1.338(10) no
N10 C36 . . 1.277(10) no
N11 H11 . . 0.8800 no
N11 N12 . . 1.391(8) no
N11 C10 . . 1.329(9) no
N12 C9 . . 1.293(9) no
C1 H1A . . 0.9800 no
C1 H1B . . 0.9800 no
C1 H1C . . 0.9800 no
C1 C2 . . 1.502(13) no
C2 H2A . . 0.9900 no
C2 H2B . . 0.9900 no
C3 C4 . . 1.436(11) no
C3 C8 . . 1.342(12) no
C3 K2 . . 3.493(8) no
C4 C6 . . 1.421(11) no
C4 K2 . . 3.365(8) no
C5 H5A . . 0.9500 no
C5 C6 . . 1.438(11) no
C5 C7 . . 1.317(12) no
C6 C9 . . 1.442(11) no
C7 H7A . . 0.9500 no
C7 C8 . . 1.429(13) no
C8 H8 . . 0.9500 no
C9 H9A . . 0.9500 no
C10 C11 . . 1.516(9) no
C11 H11A . . 0.9900 no
C11 H11B . . 0.9900 no
C11 C12 . . 1.526(11) no
C13 H13 . . 0.9500 no
C13 C14 . . 1.461(13) no
C14 C15 . . 1.400(13) no
C14 C19 . . 1.425(14) no
C15 C16 . . 1.431(13) no
C16 C17 . . 1.392(16) no
C17 H17 . . 0.9500 no
C17 C18 . . 1.377(18) no
C18 H18 . . 0.9500 no
C18 C19 . . 1.379(17) no
C19 H19 . . 0.9500 no
C20 H20A . . 0.9900 no
C20 H20B . . 0.9900 no
C20 C23 . . 1.40(4) no
C21 H21A . . 0.9900 no
C21 H21B . . 0.9900 no
C21 C22 . . 1.56(4) no
C21 K1 . . 3.35(2) no
C22 H22A . . 0.9800 no
C22 H22B . . 0.9800 no
C22 H22C . . 0.9800 no
C23 H23A . . 0.9800 no
C23 H23B . . 0.9800 no
C23 H23C . . 0.9800 no
C24 H24A . . 0.9800 no
C24 H24B . . 0.9800 no
C24 H24C . . 0.9800 no
C24 C25 . . 1.479(14) no
C25 H25A . . 0.9900 no
C25 H25B . . 0.9900 no
C26 C27 . . 1.444(10) no
C26 C31 . . 1.346(11) no
C26 K1 . . 3.332(9) no
C27 C28 . . 1.395(11) no
C27 K1 . . 3.263(8) no
C28 C29 . . 1.422(10) no
C28 C32 . . 1.443(11) no
C29 H29 . . 0.9500 no
C29 C30 . . 1.361(12) no
C30 H30 . . 0.9500 no
C30 C31 . . 1.395(14) no
C31 H31 . . 0.9500 no
C32 H32 . . 0.9500 no
C33 C34 . . 1.495(11) no
C34 H34A . . 0.9900 no
C34 H34B . . 0.9900 no
C34 C35 . . 1.518(10) no
C36 H36 . . 0.9500 no
C36 C37 . . 1.455(10) no
C37 C38 . . 1.431(11) no
C37 C42 . . 1.394(11) no
C38 H38 . . 0.9500 no
C38 C39 . . 1.364(11) no
C39 H39 . . 0.9500 no
C39 C40 . . 1.405(12) no
C40 H40 . . 0.9500 no
C40 C41 . . 1.374(11) no
C41 C42 . . 1.433(10) no
C41 K2 . . 3.521(8) no
C42 K2 . . 3.395(8) no
C43 H43A . . 0.9900 no
C43 H43B . . 0.9900 no
C43 C44 . . 1.508(14) no
C44 H44A . . 0.9800 no
C44 H44B . . 0.9800 no
C44 H44C . . 0.9800 no
C45 H45A . . 0.9800 no
C45 H45B . . 0.9800 no
C45 H45C . . 0.9800 no
C45 C46 . . 1.513(12) no
C46 H46A . . 0.9900 no
C46 H46B . . 0.9900 no
C46 K2 . . 3.526(9) no
C47 C48 . . 1.364(12) no
C47 C52 . . 1.436(11) no
C47 K2 . . 3.477(9) no
C48 H48 . . 0.9500 no
C48 C49 . . 1.378(13) no
C49 H49 . . 0.9500 no
C49 C50 . . 1.389(13) no
C50 H50 . . 0.9500 no
C50 C51 . . 1.416(12) no
C51 C52 . . 1.404(11) no
C51 C53 . . 1.438(11) no
C52 K2 . . 3.436(9) no
C53 H53 . . 0.9500 no
C54 C55 . . 1.512(10) no
C55 H55A . . 0.9900 no
C55 H55B . . 0.9900 no
C55 C56 . . 1.506(9) no
C57 H57 . . 0.9500 no
C57 C58 . . 1.444(11) no
C58 C59 . . 1.408(12) no
C58 C62 . . 1.437(11) no
C59 H59 . . 0.9500 no
C59 C60 . . 1.364(12) no
C60 H60 . . 0.9500 no
C60 C61 . . 1.383(12) no
C61 H61 . . 0.9500 no
C61 C63 . . 1.377(12) no
C62 C63 . . 1.397(11) no
C62 K1 . . 3.250(9) no
C63 K1 . . 3.484(9) no
C64 H64A . . 0.9900 no
C64 H64B . . 0.9900 no
C64 C65 . . 1.465(15) no
C65 H65A . . 0.9800 no
C65 H65B . . 0.9800 no
C65 H65C . . 0.9800 no
O21 C71 . . 1.237(13) no
N13 C69 . . 1.425(12) no
N13 C70 . . 1.420(11) no
N13 C71 . . 1.297(12) no
C69 H69A . . 0.9800 no
C69 H69B . . 0.9800 no
C69 H69C . . 0.9800 no
C70 H70A . . 0.9800 no
C70 H70B . . 0.9800 no
C70 H70C . . 0.9800 no
C71 H71 . . 0.9500 no
O23 C72 . . 1.236(11) no
N15 C72 . . 1.309(10) no
N15 C73 . . 1.448(13) no
N15 C74 . . 1.462(12) no
C72 H72 . . 0.9500 no
C73 H73A . . 0.9800 no
C73 H73B . . 0.9800 no
C73 H73C . . 0.9800 no
C74 H74A . . 0.9800 no
C74 H74B . . 0.9800 no
C74 H74C . . 0.9800 no
O22 C68 . . 1.207(12) no
N01C C66 . . 1.441(13) no
N01C C67 . . 1.458(12) no
N01C C68 . . 1.268(12) no
C66 H66A . . 0.9800 no
C66 H66B . . 0.9800 no
C66 H66C . . 0.9800 no
C67 H67A . . 0.9800 no
C67 H67B . . 0.9800 no
C67 H67C . . 0.9800 no
C68 H68 . . 0.9500 no
O18 N14 . . 1.222(9) no
O18 K2 . . 2.792(6) no
O19 N14 . . 1.254(8) no
O20 N14 . . 1.243(8) no
O20 K2 . . 2.970(6) no
N14 K2 . . 3.270(7) no
O24 N16 . . 1.176(10) no
O24 K1 . . 2.850(7) no
O25 N16 . . 1.235(10) no
O26 N16 . . 1.261(10) no
O26 K1 . . 2.799(7) no
N16 K1 . . 3.205(8) 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
O2 Dy1 O4 . . . 78.73(18) no
O2 Dy1 O5 . . . 92.57(18) no
O2 Dy1 O6 . . . 124.13(17) no
O2 Dy1 O7 . . . 148.56(17) no
O2 Dy1 O8 . . . 81.57(19) no
O2 Dy1 N1 . . . 78.80(19) no
O2 Dy1 N4 . . . 64.67(17) no
O2 Dy1 N6 . . . 145.74(19) no
O2 Dy1 K1 . . . 46.96(13) no
O4 Dy1 O5 . . . 126.07(16) no
O4 Dy1 O6 . . . 153.34(18) no
O4 Dy1 O7 . . . 85.52(16) no
O4 Dy1 N1 . . . 66.17(17) no
O4 Dy1 N4 . . . 140.23(17) no
O4 Dy1 N6 . . . 89.71(17) no
O4 Dy1 K1 . . . 49.29(13) no
O5 Dy1 N1 . . . 59.94(17) no
O5 Dy1 N4 . . . 72.87(17) no
O5 Dy1 N6 . . . 119.71(17) no
O5 Dy1 K1 . . . 138.54(12) no
O6 Dy1 O5 . . . 71.03(16) no
O6 Dy1 O7 . . . 79.58(16) no
O6 Dy1 N1 . . . 127.02(17) no
O6 Dy1 N4 . . . 59.47(17) no
O6 Dy1 N6 . . . 63.70(17) no
O6 Dy1 K1 . . . 134.24(12) no
O7 Dy1 O5 . . . 74.97(16) no
O7 Dy1 N1 . . . 69.94(18) no
O7 Dy1 N4 . . . 134.09(16) no
O7 Dy1 N6 . . . 59.89(17) no
O7 Dy1 K1 . . . 132.94(11) no
O8 Dy1 O4 . . . 76.91(17) no
O8 Dy1 O5 . . . 154.90(18) no
O8 Dy1 O6 . . . 92.04(17) no
O8 Dy1 O7 . . . 121.22(18) no
O8 Dy1 N1 . . . 140.78(17) no
O8 Dy1 N4 . . . 82.63(19) no
O8 Dy1 N6 . . . 64.35(19) no
O8 Dy1 K1 . . . 45.96(13) no
N1 Dy1 N4 . . . 117.83(19) no
N1 Dy1 N6 . . . 125.73(19) no
N1 Dy1 K1 . . . 97.32(13) no
N4 Dy1 K1 . . . 92.43(12) no
N6 Dy1 N4 . . . 111.58(18) no
N6 Dy1 K1 . . . 101.74(13) no
O10 Dy2 N8 . . . 59.64(18) no
O10 Dy2 N10 . . . 63.14(17) no
O10 Dy2 N12 . . . 129.20(16) no
O10 Dy2 K2 . . . 132.81(11) no
O11 Dy2 O10 . . . 75.30(16) no
O11 Dy2 N8 . . . 69.92(16) no
O11 Dy2 N10 . . . 123.92(17) no
O11 Dy2 N12 . . . 60.09(17) no
O11 Dy2 K2 . . . 140.21(12) no
O12 Dy2 O10 . . . 75.39(16) no
O12 Dy2 O11 . . . 74.83(17) no
O12 Dy2 N8 . . . 128.00(17) no
O12 Dy2 N10 . . . 59.97(17) no
O12 Dy2 N12 . . . 70.80(18) no
O12 Dy2 K2 . . . 132.38(12) no
O13 Dy2 O10 . . . 89.15(16) no
O13 Dy2 O11 . . . 153.19(17) no
O13 Dy2 O12 . . . 122.74(19) no
O13 Dy2 O14 . . . 78.21(17) no
O13 Dy2 O15 . . . 77.35(18) no
O13 Dy2 N8 . . . 83.41(18) no
O13 Dy2 N10 . . . 63.82(18) no
O13 Dy2 N12 . . . 141.21(17) no
O13 Dy2 K2 . . . 44.73(12) no
O14 Dy2 O10 . . . 149.87(19) no
O14 Dy2 O11 . . . 125.36(16) no
O14 Dy2 O12 . . . 88.55(17) no
O14 Dy2 O15 . . . 79.35(19) no
O14 Dy2 N8 . . . 143.25(18) no
O14 Dy2 N10 . . . 86.79(18) no
O14 Dy2 N12 . . . 65.27(17) no
O14 Dy2 K2 . . . 47.00(13) no
O15 Dy2 O10 . . . 124.72(17) no
O15 Dy2 O11 . . . 93.53(17) no
O15 Dy2 O12 . . . 154.07(17) no
O15 Dy2 N8 . . . 65.62(18) no
O15 Dy2 N10 . . . 140.70(17) no
O15 Dy2 N12 . . . 83.29(18) no
O15 Dy2 K2 . . . 48.72(13) no
N8 Dy2 N10 . . . 113.08(18) no
N8 Dy2 K2 . . . 98.53(12) no
N10 Dy2 K2 . . . 95.81(12) no
N12 Dy2 N8 . . . 118.40(19) no
N12 Dy2 N10 . . . 123.59(18) no
N12 Dy2 K2 . . . 97.89(12) no
C41 O28 C43 . . . 117.3(6) no
C41 O28 K2 . . . 107.9(4) no
C43 O28 K2 . . . 123.8(5) no
C63 O1 C64 . . . 119.1(7) no
C63 O1 K1 . . . 93.9(5) no
C64 O1 K1 . . . 127.1(6) no
Dy1 O2 K1 . . . 94.14(19) no
C62 O2 Dy1 . . . 150.8(5) no
C62 O2 K1 . . . 100.1(5) no
C25 O3 K1 . . . 119.0(6) no
C26 O3 C25 . . . 117.3(7) no
C26 O3 K1 . . . 97.5(5) no
Dy1 O4 K1 . . . 90.66(17) no
C27 O4 Dy1 . . . 142.6(5) no
C27 O4 K1 . . . 95.1(4) no
C33 O5 Dy1 . . . 124.5(5) no
C56 O6 Dy1 . . . 125.5(5) no
C12 O7 Dy1 . . . 123.7(5) no
Dy1 O8 K1 . . . 94.93(18) no
C15 O8 Dy1 . . . 142.9(5) no
C15 O8 K1 . . . 122.1(5) no
C16 O9 C21 . . . 112.9(12) no
C16 O9 K1 . . . 114.0(6) no
C20 O9 C16 . . . 118.9(12) no
C20 O9 K1 . . . 126.9(11) no
C21 O9 K1 . . . 93.1(8) no
C54 O10 Dy2 . . . 123.8(5) no
C10 O11 Dy2 . . . 124.0(5) no
C35 O12 Dy2 . . . 124.2(4) no
Dy2 O13 K2 . . . 97.48(18) no
C42 O13 Dy2 . . . 149.0(5) no
C42 O13 K2 . . . 110.5(4) no
Dy2 O14 K2 . . . 94.56(17) no
C4 O14 Dy2 . . . 149.0(5) no
C4 O14 K2 . . . 104.0(4) no
Dy2 O15 K2 . . . 92.67(18) no
C52 O15 Dy2 . . . 147.5(5) no
C52 O15 K2 . . . 104.0(4) no
C46 O16 K2 . . . 106.8(5) no
C47 O16 C46 . . . 114.3(6) no
C47 O16 K2 . . . 105.5(5) no
C2 O17 K2 . . . 123.4(5) no
C3 O17 C2 . . . 115.8(6) no
C3 O17 K2 . . . 102.3(5) no
N2 N1 Dy1 . . . 114.1(4) no
C32 N1 Dy1 . . . 132.9(5) no
C32 N1 N2 . . . 113.0(6) no
N1 N2 H2 . . . 120.80 no
C33 N2 N1 . . . 118.4(6) no
C33 N2 H2 . . . 120.80 no
N4 N3 H3 . . . 120.80 no
C56 N3 H3 . . . 120.80 no
C56 N3 N4 . . . 118.5(6) no
N3 N4 Dy1 . . . 113.4(4) no
C57 N4 Dy1 . . . 132.6(5) no
C57 N4 N3 . . . 113.6(6) no
N6 N5 H5 . . . 121.60 no
C12 N5 H5 . . . 121.60 no
C12 N5 N6 . . . 116.8(7) no
N5 N6 Dy1 . . . 114.1(4) no
C13 N6 Dy1 . . . 130.5(6) no
C13 N6 N5 . . . 114.2(7) no
N8 N7 H7 . . . 120.60 no
C54 N7 H7 . . . 120.60 no
C54 N7 N8 . . . 118.8(6) no
N7 N8 Dy2 . . . 113.6(4) no
C53 N8 Dy2 . . . 132.5(5) no
C53 N8 N7 . . . 113.9(7) no
N10 N9 H9 . . . 120.80 no
C35 N9 H9 . . . 120.80 no
C35 N9 N10 . . . 118.4(7) no
N9 N10 Dy2 . . . 112.3(4) no
C36 N10 Dy2 . . . 132.2(5) no
C36 N10 N9 . . . 114.0(7) no
N12 N11 H11 . . . 120.80 no
C10 N11 H11 . . . 120.80 no
C10 N11 N12 . . . 118.5(6) no
N11 N12 Dy2 . . . 113.4(4) no
C9 N12 Dy2 . . . 133.2(5) no
C9 N12 N11 . . . 113.3(6) no
H1A C1 H1B . . . 109.50 no
H1A C1 H1C . . . 109.50 no
H1B C1 H1C . . . 109.50 no
C2 C1 H1A . . . 109.50 no
C2 C1 H1B . . . 109.50 no
C2 C1 H1C . . . 109.50 no
O17 C2 C1 . . . 105.9(7) no
O17 C2 H2A . . . 110.60 no
O17 C2 H2B . . . 110.60 no
C1 C2 H2A . . . 110.60 no
C1 C2 H2B . . . 110.60 no
H2A C2 H2B . . . 108.70 no
O17 C3 C4 . . . 111.9(7) no
O17 C3 K2 . . . 54.8(4) no
C4 C3 K2 . . . 73.0(4) no
C8 C3 O17 . . . 125.9(8) no
C8 C3 C4 . . . 122.2(8) no
C8 C3 K2 . . . 142.0(6) no
O14 C4 C3 . . . 120.4(7) no
O14 C4 C6 . . . 123.3(7) no
O14 C4 K2 . . . 54.1(4) no
C3 C4 K2 . . . 83.0(5) no
C6 C4 C3 . . . 116.3(7) no
C6 C4 K2 . . . 138.0(6) no
C6 C5 H5A . . . 119.50 no
C7 C5 H5A . . . 119.50 no
C7 C5 C6 . . . 121.0(8) no
C4 C6 C5 . . . 119.8(7) no
C4 C6 C9 . . . 123.1(7) no
C5 C6 C9 . . . 117.1(7) no
C5 C7 H7A . . . 119.70 no
C5 C7 C8 . . . 120.5(8) no
C8 C7 H7A . . . 119.70 no
C3 C8 C7 . . . 120.1(8) no
C3 C8 H8 . . . 119.90 no
C7 C8 H8 . . . 119.90 no
N12 C9 C6 . . . 126.1(7) no
N12 C9 H9A . . . 117.00 no
C6 C9 H9A . . . 117.00 no
O11 C10 N11 . . . 123.4(6) no
O11 C10 C11 . . . 122.2(7) no
N11 C10 C11 . . . 114.3(6) no
C10 C11 H11A . . . 110.00 no
C10 C11 H11B . . . 110.00 no
C10 C11 C12 . . . 108.4(6) no
H11A C11 H11B . . . 108.40 no
C12 C11 H11A . . . 110.00 no
C12 C11 H11B . . . 110.00 no
O7 C12 N5 . . . 124.4(7) no
O7 C12 C11 . . . 120.4(7) no
N5 C12 C11 . . . 115.2(7) no
N6 C13 H13 . . . 117.70 no
N6 C13 C14 . . . 124.7(8) no
C14 C13 H13 . . . 117.70 no
C15 C14 C13 . . . 123.0(8) no
C15 C14 C19 . . . 120.5(9) no
C19 C14 C13 . . . 116.(1) no
O8 C15 C14 . . . 123.1(8) no
O8 C15 C16 . . . 119.9(9) no
C14 C15 C16 . . . 117.0(9) no
O9 C16 C15 . . . 116.5(9) no
O9 C16 C17 . . . 121.6(10) no
C17 C16 C15 . . . 121.8(11) no
C16 C17 H17 . . . 120.20 no
C18 C17 C16 . . . 119.5(11) no
C18 C17 H17 . . . 120.20 no
C17 C18 H18 . . . 119.50 no
C17 C18 C19 . . . 121.1(12) no
C19 C18 H18 . . . 119.50 no
C14 C19 H19 . . . 120.10 no
C18 C19 C14 . . . 119.7(12) no
C18 C19 H19 . . . 120.10 no
O9 C20 H20A . . . 109.60 no
O9 C20 H20B . . . 109.60 no
O9 C20 C23 . . . 110.(3) no
H20A C20 H20B . . . 108.10 no
C23 C20 H20A . . . 109.60 no
C23 C20 H20B . . . 109.60 no
O9 C21 H21A . . . 106.30 no
O9 C21 H21B . . . 106.30 no
O9 C21 C22 . . . 124.(2) no
O9 C21 K1 . . . 61.6(8) no
H21A C21 H21B . . . 106.40 no
C22 C21 H21A . . . 106.30 no
C22 C21 H21B . . . 106.30 no
C22 C21 K1 . . . 173.(2) no
K1 C21 H21A . . . 73.90 no
K1 C21 H21B . . . 67.40 no
C21 C22 H22A . . . 109.50 no
C21 C22 H22B . . . 109.50 no
C21 C22 H22C . . . 109.50 no
H22A C22 H22B . . . 109.50 no
H22A C22 H22C . . . 109.50 no
H22B C22 H22C . . . 109.50 no
C20 C23 H23A . . . 109.50 no
C20 C23 H23B . . . 109.50 no
C20 C23 H23C . . . 109.50 no
H23A C23 H23B . . . 109.50 no
H23A C23 H23C . . . 109.50 no
H23B C23 H23C . . . 109.50 no
H24A C24 H24B . . . 109.50 no
H24A C24 H24C . . . 109.50 no
H24B C24 H24C . . . 109.50 no
C25 C24 H24A . . . 109.50 no
C25 C24 H24B . . . 109.50 no
C25 C24 H24C . . . 109.50 no
O3 C25 C24 . . . 108.2(8) no
O3 C25 H25A . . . 110.10 no
O3 C25 H25B . . . 110.10 no
C24 C25 H25A . . . 110.10 no
C24 C25 H25B . . . 110.10 no
H25A C25 H25B . . . 108.40 no
O3 C26 C27 . . . 113.1(7) no
O3 C26 K1 . . . 58.0(4) no
C27 C26 K1 . . . 74.7(5) no
C31 C26 O3 . . . 126.0(8) no
C31 C26 C27 . . . 120.9(8) no
C31 C26 K1 . . . 137.8(6) no
O4 C27 C26 . . . 117.8(7) no
O4 C27 C28 . . . 123.9(7) no
O4 C27 K1 . . . 61.0(4) no
C26 C27 K1 . . . 80.0(5) no
C28 C27 C26 . . . 118.2(7) no
C28 C27 K1 . . . 134.0(6) no
C27 C28 C29 . . . 118.8(7) no
C27 C28 C32 . . . 124.7(6) no
C29 C28 C32 . . . 116.5(7) no
C28 C29 H29 . . . 119.30 no
C30 C29 C28 . . . 121.4(9) no
C30 C29 H29 . . . 119.30 no
C29 C30 H30 . . . 120.10 no
C29 C30 C31 . . . 119.8(8) no
C31 C30 H30 . . . 120.10 no
C26 C31 C30 . . . 120.9(8) no
C26 C31 H31 . . . 119.60 no
C30 C31 H31 . . . 119.60 no
N1 C32 C28 . . . 125.6(7) no
N1 C32 H32 . . . 117.20 no
C28 C32 H32 . . . 117.20 no
O5 C33 N2 . . . 122.1(7) no
O5 C33 C34 . . . 120.5(7) no
N2 C33 C34 . . . 117.4(7) no
C33 C34 H34A . . . 109.60 no
C33 C34 H34B . . . 109.60 no
C33 C34 C35 . . . 110.4(7) no
H34A C34 H34B . . . 108.10 no
C35 C34 H34A . . . 109.60 no
C35 C34 H34B . . . 109.60 no
O12 C35 N9 . . . 123.9(7) no
O12 C35 C34 . . . 121.2(7) no
N9 C35 C34 . . . 114.9(8) no
N10 C36 H36 . . . 117.50 no
N10 C36 C37 . . . 125.0(8) no
C37 C36 H36 . . . 117.50 no
C38 C37 C36 . . . 117.0(8) no
C42 C37 C36 . . . 123.0(7) no
C42 C37 C38 . . . 120.0(7) no
C37 C38 H38 . . . 119.80 no
C39 C38 C37 . . . 120.3(8) no
C39 C38 H38 . . . 119.80 no
C38 C39 H39 . . . 119.70 no
C38 C39 C40 . . . 120.6(7) no
C40 C39 H39 . . . 119.70 no
C39 C40 H40 . . . 120.20 no
C41 C40 C39 . . . 119.7(7) no
C41 C40 H40 . . . 120.20 no
O28 C41 C40 . . . 125.5(7) no
O28 C41 C42 . . . 113.0(6) no
O28 C41 K2 . . . 50.4(3) no
C40 C41 C42 . . . 121.4(8) no
C40 C41 K2 . . . 148.3(5) no
C42 C41 K2 . . . 73.2(4) no
O13 C42 C37 . . . 123.1(7) no
O13 C42 C41 . . . 119.0(7) no
O13 C42 K2 . . . 48.6(3) no
C37 C42 C41 . . . 117.8(7) no
C37 C42 K2 . . . 142.7(5) no
C41 C42 K2 . . . 83.0(5) no
O28 C43 H43A . . . 110.60 no
O28 C43 H43B . . . 110.60 no
O28 C43 C44 . . . 105.6(7) no
H43A C43 H43B . . . 108.80 no
C44 C43 H43A . . . 110.60 no
C44 C43 H43B . . . 110.60 no
C43 C44 H44A . . . 109.50 no
C43 C44 H44B . . . 109.50 no
C43 C44 H44C . . . 109.50 no
H44A C44 H44B . . . 109.50 no
H44A C44 H44C . . . 109.50 no
H44B C44 H44C . . . 109.50 no
H45A C45 H45B . . . 109.50 no
H45A C45 H45C . . . 109.50 no
H45B C45 H45C . . . 109.50 no
C46 C45 H45A . . . 109.50 no
C46 C45 H45B . . . 109.50 no
C46 C45 H45C . . . 109.50 no
O16 C46 C45 . . . 107.5(7) no
O16 C46 H46A . . . 110.20 no
O16 C46 H46B . . . 110.20 no
O16 C46 K2 . . . 50.4(4) no
C45 C46 H46A . . . 110.20 no
C45 C46 H46B . . . 110.20 no
C45 C46 K2 . . . 86.4(5) no
H46A C46 H46B . . . 108.50 no
K2 C46 H46A . . . 158.80 no
K2 C46 H46B . . . 76.10 no
O16 C47 C52 . . . 118.4(8) no
O16 C47 K2 . . . 51.8(4) no
C48 C47 O16 . . . 119.3(7) no
C48 C47 C52 . . . 121.7(8) no
C48 C47 K2 . . . 139.3(6) no
C52 C47 K2 . . . 76.4(5) no
C47 C48 H48 . . . 119.10 no
C47 C48 C49 . . . 121.7(8) no
C49 C48 H48 . . . 119.10 no
C48 C49 H49 . . . 120.80 no
C48 C49 C50 . . . 118.3(9) no
C50 C49 H49 . . . 120.80 no
C49 C50 H50 . . . 119.30 no
C49 C50 C51 . . . 121.4(9) no
C51 C50 H50 . . . 119.30 no
C50 C51 C53 . . . 116.5(7) no
C52 C51 C50 . . . 120.2(8) no
C52 C51 C53 . . . 123.1(7) no
O15 C52 C47 . . . 119.7(7) no
O15 C52 C51 . . . 123.8(7) no
O15 C52 K2 . . . 54.5(4) no
C47 C52 K2 . . . 79.6(5) no
C51 C52 C47 . . . 116.4(8) no
C51 C52 K2 . . . 138.2(5) no
N8 C53 C51 . . . 127.0(8) no
N8 C53 H53 . . . 116.50 no
C51 C53 H53 . . . 116.50 no
O10 C54 N7 . . . 123.1(7) no
O10 C54 C55 . . . 120.9(7) no
N7 C54 C55 . . . 116.0(7) no
C54 C55 H55A . . . 109.80 no
C54 C55 H55B . . . 109.80 no
H55A C55 H55B . . . 108.20 no
C56 C55 C54 . . . 109.6(6) no
C56 C55 H55A . . . 109.80 no
C56 C55 H55B . . . 109.80 no
O6 C56 N3 . . . 122.3(7) no
O6 C56 C55 . . . 121.3(7) no
N3 C56 C55 . . . 116.3(7) no
N4 C57 H57 . . . 116.40 no
N4 C57 C58 . . . 127.2(7) no
C58 C57 H57 . . . 116.40 no
C59 C58 C57 . . . 118.2(7) no
C59 C58 C62 . . . 119.9(7) no
C62 C58 C57 . . . 121.8(7) no
C58 C59 H59 . . . 119.40 no
C60 C59 C58 . . . 121.2(8) no
C60 C59 H59 . . . 119.40 no
C59 C60 H60 . . . 120.00 no
C59 C60 C61 . . . 119.9(8) no
C61 C60 H60 . . . 120.00 no
C60 C61 H61 . . . 120.00 no
C63 C61 C60 . . . 119.9(8) no
C63 C61 H61 . . . 120.00 no
O2 C62 C58 . . . 122.8(7) no
O2 C62 C63 . . . 121.2(7) no
O2 C62 K1 . . . 57.0(4) no
C58 C62 K1 . . . 129.9(6) no
C63 C62 C58 . . . 116.0(8) no
C63 C62 K1 . . . 87.6(5) no
O1 C63 C61 . . . 123.9(7) no
O1 C63 C62 . . . 113.0(7) no
O1 C63 K1 . . . 62.8(4) no
C61 C63 C62 . . . 123.1(8) no
C61 C63 K1 . . . 138.0(6) no
C62 C63 K1 . . . 68.7(5) no
O1 C64 H64A . . . 110.30 no
O1 C64 H64B . . . 110.30 no
O1 C64 C65 . . . 106.9(8) no
H64A C64 H64B . . . 108.60 no
C65 C64 H64A . . . 110.30 no
C65 C64 H64B . . . 110.30 no
C64 C65 H65A . . . 109.50 no
C64 C65 H65B . . . 109.50 no
C64 C65 H65C . . . 109.50 no
H65A C65 H65B . . . 109.50 no
H65A C65 H65C . . . 109.50 no
H65B C65 H65C . . . 109.50 no
C70 N13 C69 . . . 118.3(8) no
C71 N13 C69 . . . 119.8(9) no
C71 N13 C70 . . . 121.8(9) no
N13 C69 H69A . . . 109.50 no
N13 C69 H69B . . . 109.50 no
N13 C69 H69C . . . 109.50 no
H69A C69 H69B . . . 109.50 no
H69A C69 H69C . . . 109.50 no
H69B C69 H69C . . . 109.50 no
N13 C70 H70A . . . 109.50 no
N13 C70 H70B . . . 109.50 no
N13 C70 H70C . . . 109.50 no
H70A C70 H70B . . . 109.50 no
H70A C70 H70C . . . 109.50 no
H70B C70 H70C . . . 109.50 no
O21 C71 N13 . . . 123.7(11) no
O21 C71 H71 . . . 118.10 no
N13 C71 H71 . . . 118.10 no
C72 N15 C73 . . . 119.3(9) no
C72 N15 C74 . . . 120.6(9) no
C73 N15 C74 . . . 120.2(8) no
O23 C72 N15 . . . 124.9(9) no
O23 C72 H72 . . . 117.50 no
N15 C72 H72 . . . 117.50 no
N15 C73 H73A . . . 109.50 no
N15 C73 H73B . . . 109.50 no
N15 C73 H73C . . . 109.50 no
H73A C73 H73B . . . 109.50 no
H73A C73 H73C . . . 109.50 no
H73B C73 H73C . . . 109.50 no
N15 C74 H74A . . . 109.50 no
N15 C74 H74B . . . 109.50 no
N15 C74 H74C . . . 109.50 no
H74A C74 H74B . . . 109.50 no
H74A C74 H74C . . . 109.50 no
H74B C74 H74C . . . 109.50 no
C66 N01C C67 . . . 115.2(9) no
C68 N01C C66 . . . 120.5(9) no
C68 N01C C67 . . . 124.3(8) no
N01C C66 H66A . . . 109.50 no
N01C C66 H66B . . . 109.50 no
N01C C66 H66C . . . 109.50 no
H66A C66 H66B . . . 109.50 no
H66A C66 H66C . . . 109.50 no
H66B C66 H66C . . . 109.50 no
N01C C67 H67A . . . 109.50 no
N01C C67 H67B . . . 109.50 no
N01C C67 H67C . . . 109.50 no
H67A C67 H67B . . . 109.50 no
H67A C67 H67C . . . 109.50 no
H67B C67 H67C . . . 109.50 no
O22 C68 N01C . . . 127.4(9) no
O22 C68 H68 . . . 116.30 no
N01C C68 H68 . . . 116.30 no
N14 O18 K2 . . . 101.9(5) no
N14 O20 K2 . . . 92.6(4) no
O18 N14 O19 . . . 120.6(7) no
O18 N14 O20 . . . 121.2(7) no
O18 N14 K2 . . . 56.7(4) no
O19 N14 K2 . . . 173.1(6) no
O20 N14 O19 . . . 118.2(7) no
O20 N14 K2 . . . 65.1(4) no
N16 O24 K1 . . . 96.6(5) no
N16 O26 K1 . . . 96.9(6) no
O24 N16 O25 . . . 123.7(8) no
O24 N16 O26 . . . 120.1(8) no
O24 N16 K1 . . . 62.0(5) no
O25 N16 O26 . . . 116.1(9) no
O25 N16 K1 . . . 167.3(7) no
O26 N16 K1 . . . 60.1(4) no
O28 K2 O15 . . . 90.57(16) no
O28 K2 O17 . . . 127.81(18) no
O28 K2 C4 . . . 142.45(18) no
O28 K2 C42 . . . 42.83(16) no
O28 K2 C52 . . . 81.36(18) no
O28 K2 O20 . . . 114.02(16) no
O28 K2 N14 . . . 91.71(16) no
O13 K2 O28 . . . 55.59(15) no
O13 K2 O14 . . . 65.69(15) no
O13 K2 O15 . . . 64.08(16) no
O13 K2 O16 . . . 118.78(18) no
O13 K2 O17 . . . 97.05(18) no
O13 K2 C4 . . . 87.33(18) no
O13 K2 C42 . . . 20.94(16) no
O13 K2 C52 . . . 74.51(19) no
O13 K2 O18 . . . 120.01(17) no
O13 K2 O20 . . . 156.10(19) no
O13 K2 N14 . . . 140.11(17) no
O14 K2 O28 . . . 121.22(16) no
O14 K2 O15 . . . 64.87(15) no
O14 K2 O16 . . . 102.16(17) no
O14 K2 O17 . . . 54.32(15) no
O14 K2 C4 . . . 21.90(17) no
O14 K2 C42 . . . 80.25(17) no
O14 K2 C52 . . . 86.19(17) no
O14 K2 O20 . . . 118.66(17) no
O14 K2 N14 . . . 137.91(18) no
O15 K2 O17 . . . 118.33(15) no
O15 K2 C4 . . . 76.34(17) no
O15 K2 C42 . . . 83.43(17) no
O15 K2 C52 . . . 21.55(16) no
O15 K2 O20 . . . 139.81(18) no
O15 K2 N14 . . . 146.89(18) no
O16 K2 O28 . . . 107.28(18) no
O16 K2 O15 . . . 57.44(15) no
O16 K2 O17 . . . 124.82(18) no
O16 K2 C4 . . . 95.11(19) no
O16 K2 C42 . . . 132.96(18) no
O16 K2 C52 . . . 44.31(18) no
O16 K2 O20 . . . 84.21(18) no
O16 K2 N14 . . . 90.50(17) no
O17 K2 C4 . . . 43.06(17) no
O17 K2 C42 . . . 95.09(18) no
O17 K2 C52 . . . 138.36(17) no
O17 K2 O20 . . . 72.01(18) no
O17 K2 N14 . . . 85.44(17) no
C4 K2 C42 . . . 100.12(19) no
C4 K2 C52 . . . 95.36(19) no
C42 K2 C52 . . . 89.86(19) no
O18 K2 O28 . . . 70.48(16) no
O18 K2 O14 . . . 150.0(2) no
O18 K2 O15 . . . 145.1(2) no
O18 K2 O16 . . . 99.48(19) no
O18 K2 O17 . . . 96.14(19) no
O18 K2 C4 . . . 135.8(2) no
O18 K2 C42 . . . 99.72(18) no
O18 K2 C52 . . . 123.7(2) no
O18 K2 O20 . . . 43.63(16) no
O18 K2 N14 . . . 21.45(16) no
O20 K2 C4 . . . 97.58(18) no
O20 K2 C42 . . . 136.28(18) no
O20 K2 C52 . . . 127.8(2) no
O20 K2 N14 . . . 22.31(16) no
N14 K2 C4 . . . 118.39(19) no
N14 K2 C42 . . . 119.24(18) no
N14 K2 C52 . . . 127.22(19) no
O1 K1 C26 . . . 86.60(19) no
O1 K1 C27 . . . 77.22(19) no
O1 K1 C62 . . . 42.64(17) no
O1 K1 N16 . . . 80.3(2) no
O2 K1 O1 . . . 52.30(15) no
O2 K1 O3 . . . 117.78(17) no
O2 K1 O4 . . . 65.57(16) no
O2 K1 O9 . . . 99.5(2) no
O2 K1 C26 . . . 97.94(19) no
O2 K1 C27 . . . 73.62(18) no
O2 K1 C62 . . . 22.88(18) no
O2 K1 O24 . . . 138.0(2) no
O2 K1 O26 . . . 122.0(2) no
O2 K1 N16 . . . 130.6(2) no
O3 K1 O1 . . . 109.88(17) no
O3 K1 O4 . . . 54.43(15) no
O3 K1 O9 . . . 122.8(2) no
O3 K1 C26 . . . 24.43(19) no
O3 K1 C27 . . . 44.87(18) no
O3 K1 C62 . . . 136.77(19) no
O3 K1 N16 . . . 88.5(2) no
O4 K1 O1 . . . 89.93(16) no
O4 K1 O9 . . . 120.46(19) no
O4 K1 C26 . . . 44.32(16) no
O4 K1 C27 . . . 23.96(16) no
O4 K1 C62 . . . 87.88(18) no
O4 K1 N16 . . . 135.7(2) no
O8 K1 O1 . . . 121.38(17) no
O8 K1 O2 . . . 69.10(16) no
O8 K1 O3 . . . 96.99(18) no
O8 K1 O4 . . . 64.85(15) no
O8 K1 O9 . . . 56.34(18) no
O8 K1 C26 . . . 103.98(19) no
O8 K1 C27 . . . 88.79(18) no
O8 K1 C62 . . . 82.36(19) no
O8 K1 O24 . . . 132.2(2) no
O8 K1 O26 . . . 167.9(2) no
O8 K1 N16 . . . 153.3(2) no
O9 K1 O1 . . . 127.3(2) no
O9 K1 C26 . . . 145.6(2) no
O9 K1 C27 . . . 143.7(2) no
O9 K1 C62 . . . 92.8(2) no
O9 K1 N16 . . . 98.9(2) no
C27 K1 C26 . . . 25.27(18) no
C62 K1 C26 . . . 113.7(2) no
C62 K1 C27 . . . 92.0(2) no
O24 K1 O1 . . . 95.7(2) no
O24 K1 O3 . . . 97.1(2) no
O24 K1 O4 . . . 150.9(2) no
O24 K1 O9 . . . 77.8(2) no
O24 K1 C26 . . . 107.5(2) no
O24 K1 C27 . . . 131.2(2) no
O24 K1 C62 . . . 115.3(2) no
O24 K1 N16 . . . 21.37(19) no
O26 K1 O1 . . . 70.0(2) no
O26 K1 O3 . . . 73.9(2) no
O26 K1 O4 . . . 113.66(19) no
O26 K1 O9 . . . 121.7(2) no
O26 K1 C26 . . . 71.1(2) no
O26 K1 C27 . . . 90.1(2) no
O26 K1 C62 . . . 109.7(2) no
O26 K1 O24 . . . 43.9(2) no
O26 K1 N16 . . . 23.0(2) no
N16 K1 C26 . . . 91.8(2) no
N16 K1 C27 . . . 112.7(2) no
N16 K1 C62 . . . 111.1(2) no
