# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_na2
_database_code_depnum_ccdc_archive 'CCDC 1446709'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C85.50 H55 Dy2 N24 Na2 O10.50'
_chemical_formula_weight         1957.51

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   19.0396(3)
_cell_length_b                   20.9444(3)
_cell_length_c                   20.8471(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.561(2)
_cell_angle_gamma                90.00
_cell_volume                     8297.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    23788
_cell_measurement_theta_min      2.8720
_cell_measurement_theta_max      29.6880

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3896
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            101417
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         27.48
_reflns_number_total             18992
_reflns_number_gt                13318
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0272P)²+10.1838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18992
_refine_ls_number_parameters     1114
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.773446(8) 0.177515(7) 0.265109(8) 0.01750(5) Uani 1 1 d . . .
Dy2 Dy 1.222239(8) -0.108707(7) 0.236103(8) 0.01808(5) Uani 1 1 d . . .
Na1 Na 0.86513(7) 0.03672(6) 0.28352(7) 0.0266(3) Uani 1 1 d . . .
Na2 Na 1.13403(8) 0.03217(7) 0.21076(8) 0.0293(3) Uani 1 1 d . . .
O1 O 0.75965(12) 0.08470(11) 0.32550(12) 0.0233(6) Uani 1 1 d . . .
O2 O 0.88880(12) 0.14861(11) 0.28978(12) 0.0223(6) Uani 1 1 d . . .
O3 O 0.79074(12) 0.09096(11) 0.19639(12) 0.0211(5) Uani 1 1 d . . .
O4 O 0.70137(12) 0.26479(10) 0.24449(12) 0.0209(5) Uani 1 1 d . . .
O5 O 1.23604(12) -0.01881(11) 0.17080(12) 0.0226(5) Uani 1 1 d . . .
O6 O 1.10737(12) -0.07892(11) 0.21020(13) 0.0233(6) Uani 1 1 d . . .
O7 O 1.20960(12) -0.01946(11) 0.30229(12) 0.0220(5) Uani 1 1 d . . .
O8 O 1.29308(12) -0.19569(11) 0.26085(12) 0.0224(6) Uani 1 1 d . . .
O9 O 0.91244(14) 0.02044(13) 0.39040(13) 0.0352(7) Uani 1 1 d . . .
H9S H 0.8926 0.0315 0.4235 0.042 Uiso 1 1 calc R . .
O10 O 1.09476(16) 0.04125(16) 0.09702(16) 0.0510(8) Uani 1 1 d . A .
N1 N 0.72891(16) 0.19931(14) 0.37467(15) 0.0252(7) Uani 1 1 d . . .
N2 N 0.67318(19) 0.09348(19) 0.50391(18) 0.0415(9) Uani 1 1 d . . .
N3 N 0.7394(2) -0.08268(19) 0.3790(2) 0.0601(13) Uani 1 1 d . . .
N4 N 0.85001(14) 0.27117(13) 0.30305(15) 0.0225(7) Uani 1 1 d . . .
N5 N 1.03326(16) 0.27764(15) 0.37319(18) 0.0334(8) Uani 1 1 d . . .
N6 N 1.05269(17) 0.06046(16) 0.30415(18) 0.0349(8) Uani 1 1 d . . .
N7 N 0.81138(15) 0.21184(13) 0.15884(15) 0.0233(7) Uani 1 1 d . . .
N8 N 0.85193(17) 0.12642(15) 0.01083(16) 0.0290(7) Uani 1 1 d . . .
N9 N 0.78360(18) -0.06497(16) 0.11407(18) 0.0388(9) Uani 1 1 d . . .
N10 N 0.65208(14) 0.14606(13) 0.22561(15) 0.0223(7) Uani 1 1 d . . .
N11 N 0.49765(16) 0.23922(16) 0.16406(17) 0.0324(8) Uani 1 1 d . . .
N12 N 0.63896(18) 0.42334(16) 0.21938(18) 0.0370(9) Uani 1 1 d . . .
N13 N 1.26792(15) -0.13657(14) 0.13002(15) 0.0226(7) Uani 1 1 d . . .
N14 N 1.33936(17) -0.03967(18) 0.00088(16) 0.0347(8) Uani 1 1 d . . .
N15 N 1.2602(2) 0.14533(18) 0.1057(2) 0.0524(11) Uani 1 1 d . . .
N16 N 1.14226(14) -0.20377(13) 0.20772(15) 0.0206(7) Uani 1 1 d . . .
N17 N 0.95498(15) -0.21166(15) 0.14778(16) 0.0276(7) Uani 1 1 d . . .
N18 N 0.94833(17) 0.01331(16) 0.18675(19) 0.0391(9) Uani 1 1 d . . .
N19 N 1.18240(15) -0.13788(14) 0.34463(15) 0.0229(7) Uani 1 1 d . . .
N20 N 1.13881(16) -0.04209(15) 0.48584(16) 0.0281(7) Uani 1 1 d . . .
N21 N 1.2240(2) 0.13931(16) 0.37760(19) 0.0433(9) Uani 1 1 d . . .
N22 N 1.34669(15) -0.07681(14) 0.26432(16) 0.0247(7) Uani 1 1 d . . .
N23 N 1.50722(16) -0.17099(15) 0.30570(17) 0.0316(8) Uani 1 1 d . . .
N24 N 1.35627(18) -0.35397(16) 0.28271(18) 0.0372(9) Uani 1 1 d . . .
C1 C 0.7156(2) 0.25517(19) 0.4012(2) 0.0334(10) Uani 1 1 d . . .
H1A H 0.7233 0.2929 0.3774 0.040 Uiso 1 1 calc R . .
C2 C 0.6908(2) 0.2611(2) 0.4625(2) 0.0406(11) Uani 1 1 d . . .
H2B H 0.6839 0.3024 0.4797 0.049 Uiso 1 1 calc R . .
C3 C 0.6762(2) 0.2084(2) 0.4984(2) 0.0390(11) Uani 1 1 d . . .
C4 C 0.6879(2) 0.1478(2) 0.4704(2) 0.0319(9) Uani 1 1 d . . .
C5 C 0.6869(2) 0.0395(2) 0.4762(2) 0.0398(11) Uani 1 1 d . . .
H5B H 0.6763 0.0016 0.4987 0.048 Uiso 1 1 calc R . .
C6 C 0.71591(19) 0.03189(19) 0.4161(2) 0.0292(9) Uani 1 1 d . . .
C7 C 0.73187(17) 0.08594(17) 0.38013(18) 0.0224(8) Uani 1 1 d . . .
C8 C 0.71560(17) 0.14583(18) 0.40934(18) 0.0238(8) Uani 1 1 d . . .
C9 C 0.6493(3) 0.2135(3) 0.5642(2) 0.0594(14) Uani 1 1 d . . .
H9A H 0.6447 0.2586 0.5757 0.089 Uiso 1 1 calc R . .
H9B H 0.6824 0.1926 0.5954 0.089 Uiso 1 1 calc R . .
H9C H 0.6033 0.1926 0.5647 0.089 Uiso 1 1 calc R . .
C10 C 0.7295(2) -0.0311(2) 0.3940(2) 0.0370(11) Uani 1 1 d . . .
C11 C 0.8329(2) 0.33182(17) 0.3111(2) 0.0289(9) Uani 1 1 d . . .
H11B H 0.7876 0.3457 0.2953 0.035 Uiso 1 1 calc R . .
C12 C 0.8783(2) 0.37657(18) 0.3420(2) 0.0343(10) Uani 1 1 d . . .
H12A H 0.8625 0.4191 0.3478 0.041 Uiso 1 1 calc R . .
C13 C 0.9453(2) 0.35967(18) 0.3639(2) 0.0320(9) Uani 1 1 d . . .
C14 C 0.96649(19) 0.29556(17) 0.35392(19) 0.0264(9) Uani 1 1 d . . .
C15 C 1.05066(19) 0.21830(18) 0.3612(2) 0.0306(9) Uani 1 1 d . . .
H15A H 1.0976 0.2056 0.3728 0.037 Uiso 1 1 calc R . .
C16 C 1.00477(18) 0.17190(17) 0.33226(18) 0.0230(8) Uani 1 1 d . . .
C17 C 0.93481(18) 0.18772(16) 0.31423(18) 0.0218(8) Uani 1 1 d . . .
C18 C 0.91678(18) 0.25383(16) 0.32407(18) 0.0210(8) Uani 1 1 d . . .
C19 C 0.9960(2) 0.4061(2) 0.3968(3) 0.0504(13) Uani 1 1 d . . .
H19A H 0.9732 0.4479 0.3997 0.076 Uiso 1 1 calc R . .
H19B H 1.0378 0.4101 0.3719 0.076 Uiso 1 1 calc R . .
H19C H 1.0099 0.3906 0.4400 0.076 Uiso 1 1 calc R . .
C20 C 1.03027(18) 0.10903(18) 0.31789(19) 0.0256(9) Uani 1 1 d . . .
C21 C 0.8225(2) 0.27146(17) 0.1396(2) 0.0314(9) Uani 1 1 d . . .
H21A H 0.8141 0.3056 0.1681 0.038 Uiso 1 1 calc R . .
C22 C 0.8460(2) 0.28554(19) 0.0791(2) 0.0361(10) Uani 1 1 d . . .
H22A H 0.8539 0.3288 0.0680 0.043 Uiso 1 1 calc R . .
C23 C 0.8581(2) 0.23860(19) 0.0353(2) 0.0316(9) Uani 1 1 d . . .
C24 C 0.84377(19) 0.17470(17) 0.05399(18) 0.0242(8) Uani 1 1 d . . .
C25 C 0.83608(19) 0.06872(18) 0.0305(2) 0.0288(9) Uani 1 1 d . . .
H25A H 0.8401 0.0348 0.0008 0.035 Uiso 1 1 calc R . .
C26 C 0.81375(18) 0.05283(17) 0.09145(18) 0.0233(8) Uani 1 1 d . . .
C27 C 0.80799(17) 0.09999(16) 0.13821(18) 0.0191(8) Uani 1 1 d . . .
C28 C 0.82210(18) 0.16405(16) 0.11599(18) 0.0209(8) Uani 1 1 d . . .
C29 C 0.8848(3) 0.2528(2) -0.0288(2) 0.0469(12) Uani 1 1 d . . .
H29A H 0.8914 0.2989 -0.0331 0.070 Uiso 1 1 calc R . .
H29B H 0.8506 0.2378 -0.0626 0.070 Uiso 1 1 calc R . .
H29C H 0.9298 0.2310 -0.0328 0.070 Uiso 1 1 calc R . .
C30 C 0.79719(18) -0.01250(18) 0.10549(19) 0.0253(8) Uani 1 1 d . . .
C31 C 0.62741(19) 0.08737(17) 0.2145(2) 0.0288(9) Uani 1 1 d . . .
H31A H 0.6569 0.0518 0.2250 0.035 Uiso 1 1 calc R . .
C32 C 0.5596(2) 0.07661(19) 0.1879(2) 0.0344(10) Uani 1 1 d . . .
H32A H 0.5440 0.0339 0.1813 0.041 Uiso 1 1 calc R . .
C33 C 0.5148(2) 0.12534(19) 0.1712(2) 0.0327(10) Uani 1 1 d . . .
C34 C 0.53992(19) 0.18855(17) 0.1816(2) 0.0266(9) Uani 1 1 d . . .
C35 C 0.52596(19) 0.29610(18) 0.1733(2) 0.0307(9) Uani 1 1 d . . .
H35A H 0.4978 0.3319 0.1608 0.037 Uiso 1 1 calc R . .
C36 C 0.59455(18) 0.30853(16) 0.20007(18) 0.0222(8) Uani 1 1 d . . .
C37 C 0.63866(17) 0.25797(16) 0.21946(17) 0.0170(7) Uani 1 1 d . . .
C38 C 0.60913(17) 0.19569(16) 0.20916(18) 0.0192(7) Uani 1 1 d . . .
C39 C 0.4413(2) 0.1146(2) 0.1420(3) 0.0503(13) Uani 1 1 d . . .
H39A H 0.4323 0.0687 0.1379 0.075 Uiso 1 1 calc R . .
H39B H 0.4366 0.1345 0.0994 0.075 Uiso 1 1 calc R . .
H39C H 0.4072 0.1337 0.1696 0.075 Uiso 1 1 calc R . .
C40 C 0.6195(2) 0.37275(18) 0.20995(19) 0.0266(9) Uani 1 1 d . . .
C41 C 1.2813(2) -0.19392(18) 0.1075(2) 0.0297(9) Uani 1 1 d . . .
H41A H 1.2693 -0.2301 0.1320 0.036 Uiso 1 1 calc R . .
C42 C 1.3121(2) -0.2040(2) 0.0495(2) 0.0323(9) Uani 1 1 d . . .
H42A H 1.3191 -0.2464 0.0350 0.039 Uiso 1 1 calc R . .
C43 C 1.33250(19) -0.1539(2) 0.0130(2) 0.0309(9) Uani 1 1 d . . .
C44 C 1.31941(19) -0.09169(19) 0.03628(19) 0.0274(9) Uani 1 1 d . . .
C45 C 1.3219(2) 0.0163(2) 0.0231(2) 0.0343(10) Uani 1 1 d . . .
H45A H 1.3344 0.0525 -0.0012 0.041 Uiso 1 1 calc R . .
C46 C 1.28628(18) 0.02810(18) 0.07960(19) 0.0257(8) Uani 1 1 d . . .
C47 C 1.26731(17) -0.02356(17) 0.11784(18) 0.0214(8) Uani 1 1 d . . .
C48 C 1.28599(17) -0.08546(17) 0.09363(18) 0.0222(8) Uani 1 1 d . . .
C49 C 1.3673(2) -0.1634(2) -0.0489(2) 0.0480(12) Uani 1 1 d . . .
H49A H 1.3720 -0.2092 -0.0573 0.072 Uiso 1 1 calc R . .
H49B H 1.4141 -0.1437 -0.0457 0.072 Uiso 1 1 calc R . .
H49C H 1.3387 -0.1436 -0.0841 0.072 Uiso 1 1 calc R . .
C50 C 1.2700(2) 0.0926(2) 0.0955(2) 0.0332(10) Uani 1 1 d . . .
C51 C 1.1567(2) -0.26591(16) 0.20701(19) 0.0261(8) Uani 1 1 d . . .
H51A H 1.2025 -0.2796 0.2214 0.031 Uiso 1 1 calc R . .
C52 C 1.1073(2) -0.31191(17) 0.18596(19) 0.0279(9) Uani 1 1 d . . .
H52A H 1.1208 -0.3556 0.1859 0.033 Uiso 1 1 calc R . .
C53 C 1.0400(2) -0.29560(17) 0.16542(19) 0.0262(8) Uani 1 1 d . . .
C54 C 1.02227(18) -0.22951(16) 0.16739(18) 0.0222(8) Uani 1 1 d . . .
C55 C 0.94100(19) -0.15035(18) 0.1521(2) 0.0284(9) Uani 1 1 d . . .
H55A H 0.8944 -0.1369 0.1399 0.034 Uiso 1 1 calc R . .
C56 C 0.98975(18) -0.10296(17) 0.17341(19) 0.0231(8) Uani 1 1 d . . .
C57 C 1.05941(18) -0.11888(16) 0.19140(18) 0.0210(8) Uani 1 1 d . . .
C58 C 1.07513(18) -0.18634(16) 0.18870(18) 0.0207(8) Uani 1 1 d . . .
C59 C 0.9860(2) -0.34295(19) 0.1405(2) 0.0365(10) Uani 1 1 d . . .
H59A H 1.0064 -0.3859 0.1423 0.055 Uiso 1 1 calc R . .
H59B H 0.9710 -0.3325 0.0960 0.055 Uiso 1 1 calc R . .
H59C H 0.9453 -0.3414 0.1670 0.055 Uiso 1 1 calc R . .
C60 C 0.96748(18) -0.03784(19) 0.17996(19) 0.0272(9) Uani 1 1 d . . .
C61 C 1.1687(2) -0.19533(18) 0.3674(2) 0.0293(9) Uani 1 1 d . . .
H61A H 1.1778 -0.2314 0.3415 0.035 Uiso 1 1 calc R . .
C62 C 1.1418(2) -0.20594(19) 0.42681(19) 0.0316(9) Uani 1 1 d . . .
H62A H 1.1322 -0.2483 0.4399 0.038 Uiso 1 1 calc R . .
C63 C 1.1290(2) -0.15592(19) 0.46687(19) 0.0290(9) Uani 1 1 d . . .
C64 C 1.14641(18) -0.09352(18) 0.44550(18) 0.0234(8) Uani 1 1 d . . .
C65 C 1.15881(19) 0.01353(18) 0.46386(19) 0.0278(9) Uani 1 1 d . . .
H65A H 1.1551 0.0493 0.4915 0.033 Uiso 1 1 calc R . .
C66 C 1.18506(18) 0.02506(16) 0.40371(18) 0.0229(8) Uani 1 1 d . . .
C67 C 1.19007(17) -0.02517(16) 0.35975(17) 0.0197(8) Uani 1 1 d . . .
C68 C 1.17194(17) -0.08709(16) 0.38436(18) 0.0205(8) Uani 1 1 d . . .
C69 C 1.0987(2) -0.1658(2) 0.5308(2) 0.0438(11) Uani 1 1 d . . .
H69A H 1.0901 -0.2115 0.5372 0.066 Uiso 1 1 calc R . .
H69B H 1.0543 -0.1424 0.5320 0.066 Uiso 1 1 calc R . .
H69C H 1.1320 -0.1502 0.5650 0.066 Uiso 1 1 calc R . .
C70 C 1.2066(2) 0.08858(18) 0.38770(19) 0.0281(9) Uani 1 1 d . . .
C71 C 1.3740(2) -0.01866(17) 0.2676(2) 0.0321(10) Uani 1 1 d . . .
H71A H 1.3440 0.0169 0.2590 0.039 Uiso 1 1 calc R . .
C72 C 1.4453(2) -0.00774(19) 0.2832(2) 0.0380(11) Uani 1 1 d . . .
H72A H 1.4624 0.0349 0.2848 0.046 Uiso 1 1 calc R . .
C73 C 1.49123(19) -0.05725(19) 0.2963(2) 0.0332(10) Uani 1 1 d . . .
C74 C 1.46365(19) -0.12023(17) 0.29312(19) 0.0257(8) Uani 1 1 d . . .
C75 C 1.47796(19) -0.22776(18) 0.30212(19) 0.0291(9) Uani 1 1 d . . .
H75A H 1.5077 -0.2636 0.3105 0.035 Uiso 1 1 calc R . .
C76 C 1.40535(19) -0.23986(17) 0.28672(18) 0.0240(8) Uani 1 1 d . . .
C77 C 1.35919(18) -0.18916(16) 0.27426(17) 0.0187(7) Uani 1 1 d . . .
C78 C 1.39103(18) -0.12693(16) 0.27716(18) 0.0212(8) Uani 1 1 d . . .
C79 C 1.5680(2) -0.0468(2) 0.3147(3) 0.0499(13) Uani 1 1 d . . .
H79A H 1.5783 -0.0010 0.3147 0.075 Uiso 1 1 calc R . .
H79B H 1.5965 -0.0685 0.2837 0.075 Uiso 1 1 calc R . .
H79C H 1.5793 -0.0642 0.3578 0.075 Uiso 1 1 calc R . .
C80 C 1.37811(19) -0.30319(18) 0.28459(19) 0.0261(9) Uani 1 1 d . . .
C81 C 0.9636(2) -0.0269(2) 0.4068(2) 0.0500(13) Uani 1 1 d . . .
H81A H 0.9757 -0.0255 0.4531 0.075 Uiso 1 1 calc R . .
H81B H 1.0058 -0.0189 0.3834 0.075 Uiso 1 1 calc R . .
H81C H 0.9445 -0.0691 0.3950 0.075 Uiso 1 1 calc R . .
C82 C 1.0584(2) 0.0789(3) 0.0655(3) 0.0506(13) Uani 1 1 d . . .
C83 C 1.0154(3) 0.1271(3) 0.0975(3) 0.079(2) Uani 1 1 d . A .
H83A H 1.0256 0.1249 0.1441 0.119 Uiso 1 1 calc R . .
H83B H 0.9654 0.1183 0.0874 0.119 Uiso 1 1 calc R . .
H83C H 1.0268 0.1698 0.0820 0.119 Uiso 1 1 calc R . .
C84 C 1.0611(7) 0.0933(6) -0.0035(6) 0.069(3) Uiso 0.50 1 d P A 1
C84' C 1.0381(7) 0.0629(6) -0.0096(7) 0.072(4) Uiso 0.50 1 d P A 2
O1S O 0.5027(9) 0.0841(7) 0.5317(8) 0.209(7) Uiso 0.50 1 d PD . .
C2S C 0.4718(11) 0.0480(11) 0.4887(9) 0.176(9) Uiso 0.50 1 d PD . .
C1S C 0.4917(11) -0.0107(8) 0.4714(9) 0.144(7) Uiso 0.50 1 d PD . .
C3S C 0.4088(10) 0.0790(10) 0.4599(11) 0.182(9) Uiso 0.50 1 d PD . .


_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
Dy1 O2 2.305(2) . ?
Dy1 O4 2.310(2) . ?
Dy1 O1 2.340(2) . ?
Dy1 O3 2.346(2) . ?
Dy1 N7 2.479(3) . ?
Dy1 N10 2.493(3) . ?
Dy1 N1 2.527(3) . ?
Dy1 N4 2.541(3) . ?
Dy1 Na1 3.4362(13) . ?
Dy2 O6 2.306(2) . ?
Dy2 O8 2.306(2) . ?
Dy2 O7 2.344(2) . ?
Dy2 O5 2.348(2) . ?
Dy2 N13 2.495(3) . ?
Dy2 N22 2.497(3) . ?
Dy2 N19 2.506(3) . ?
Dy2 N16 2.554(3) . ?
Dy2 Na2 3.4200(14) . ?
Na1 O9 2.376(3) . ?
Na1 N12 2.377(4) 2_645 ?
Na1 O2 2.389(3) . ?
Na1 O1 2.455(3) . ?
Na1 O3 2.505(3) . ?
Na1 N18 2.686(4) . ?
Na2 O6 2.381(3) . ?
Na2 N24 2.395(4) 2_755 ?
Na2 O5 2.410(3) . ?
Na2 O10 2.449(4) . ?
Na2 O7 2.557(3) . ?
Na2 N6 2.629(4) . ?
O1 C7 1.285(4) . ?
O2 C17 1.282(4) . ?
O3 C27 1.290(4) . ?
O4 C37 1.281(4) . ?
O5 C47 1.290(4) . ?
O6 C57 1.282(4) . ?
O7 C67 1.282(4) . ?
O8 C77 1.280(4) . ?
O9 C81 1.416(5) . ?
O10 C82 1.214(5) . ?
N1 C1 1.326(5) . ?
N1 C8 1.365(5) . ?
N2 C5 1.303(6) . ?
N2 C4 1.373(5) . ?
N3 C10 1.143(6) . ?
N4 C11 1.325(4) . ?
N4 C18 1.368(4) . ?
N5 C15 1.314(5) . ?
N5 C14 1.362(5) . ?
N6 C20 1.147(5) . ?
N7 C21 1.333(4) . ?
N7 C28 1.365(4) . ?
N8 C25 1.317(5) . ?
N8 C24 1.369(5) . ?
N9 C30 1.146(5) . ?
N10 C31 1.331(4) . ?
N10 C38 1.354(4) . ?
N11 C35 1.317(5) . ?
N11 C34 1.368(5) . ?
N12 C40 1.136(5) . ?
N12 Na1 2.377(4) 2_655 ?
N13 C41 1.320(5) . ?
N13 C48 1.368(5) . ?
N14 C45 1.310(5) . ?
N14 C44 1.382(5) . ?
N15 C50 1.142(5) . ?
N16 C51 1.330(4) . ?
N16 C58 1.364(4) . ?
N17 C55 1.315(5) . ?
N17 C54 1.372(4) . ?
N18 C60 1.143(5) . ?
N19 C61 1.325(4) . ?
N19 C68 1.370(5) . ?
N20 C65 1.317(5) . ?
N20 C64 1.380(5) . ?
N21 C70 1.137(5) . ?
N22 C71 1.325(4) . ?
N22 C78 1.363(4) . ?
N23 C75 1.313(5) . ?
N23 C74 1.364(5) . ?
N24 C80 1.142(5) . ?
N24 Na2 2.395(4) 2_745 ?
C1 C2 1.394(6) . ?
C2 C3 1.372(6) . ?
C3 C4 1.420(6) . ?
C3 C9 1.498(6) . ?
C4 C8 1.408(5) . ?
C5 C6 1.410(6) . ?
C6 C7 1.401(5) . ?
C6 C10 1.427(6) . ?
C7 C8 1.436(5) . ?
C11 C12 1.403(5) . ?
C12 C13 1.375(5) . ?
C13 C14 1.421(5) . ?
C13 C19 1.505(5) . ?
C14 C18 1.405(5) . ?
C15 C16 1.416(5) . ?
C16 C17 1.401(5) . ?
C16 C20 1.441(5) . ?
C17 C18 1.444(5) . ?
C21 C22 1.395(6) . ?
C22 C23 1.371(6) . ?
C23 C24 1.425(5) . ?
C23 C29 1.489(6) . ?
C24 C28 1.399(5) . ?
C25 C26 1.404(5) . ?
C26 C27 1.397(5) . ?
C26 C30 1.438(5) . ?
C27 C28 1.450(5) . ?
C31 C32 1.392(5) . ?
C32 C33 1.361(5) . ?
C33 C34 1.420(5) . ?
C33 C39 1.508(5) . ?
C34 C38 1.412(5) . ?
C35 C36 1.413(5) . ?
C36 C37 1.396(5) . ?
C36 C40 1.437(5) . ?
C37 C38 1.431(5) . ?
C41 C42 1.393(6) . ?
C42 C43 1.366(6) . ?
C43 C44 1.417(5) . ?
C43 C49 1.501(6) . ?
C44 C48 1.395(5) . ?
C45 C46 1.418(6) . ?
C46 C47 1.404(5) . ?
C46 C50 1.430(6) . ?
C47 C48 1.444(5) . ?
C51 C52 1.397(5) . ?
C52 C53 1.368(5) . ?
C53 C54 1.426(5) . ?
C53 C59 1.498(5) . ?
C54 C58 1.404(5) . ?
C55 C56 1.412(5) . ?
C56 C57 1.396(5) . ?
C56 C60 1.437(5) . ?
C57 C58 1.446(5) . ?
C61 C62 1.388(5) . ?
C62 C63 1.371(6) . ?
C63 C64 1.426(5) . ?
C63 C69 1.500(6) . ?
C64 C68 1.399(5) . ?
C65 C66 1.399(5) . ?
C66 C67 1.402(5) . ?
C66 C70 1.438(5) . ?
C67 C68 1.445(5) . ?
C71 C72 1.394(5) . ?
C72 C73 1.373(5) . ?
C73 C74 1.420(5) . ?
C73 C79 1.504(5) . ?
C74 C78 1.409(5) . ?
C75 C76 1.422(5) . ?
C76 C77 1.393(5) . ?
C76 C80 1.424(5) . ?
C77 C78 1.437(5) . ?
C82 C84 1.475(14) . ?
C82 C83 1.483(7) . ?
C82 C84' 1.624(14) . ?
O1S C2S 1.285(16) . ?
O1S C1S 1.54(2) 3_656 ?
C2S C1S 1.31(3) 3_656 ?
C2S C1S 1.34(2) . ?
C2S C3S 1.46(3) . ?
C1S C1S 1.30(3) 3_656 ?
C1S C2S 1.31(3) 3_656 ?
C1S O1S 1.54(2) 3_656 ?

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
O2 Dy1 O4 142.75(8) . . ?
O2 Dy1 O1 78.40(8) . . ?
O4 Dy1 O1 132.25(8) . . ?
O2 Dy1 O3 76.44(8) . . ?
O4 Dy1 O3 127.02(8) . . ?
O1 Dy1 O3 73.22(9) . . ?
O2 Dy1 N7 87.08(9) . . ?
O4 Dy1 N7 78.87(9) . . ?
O1 Dy1 N7 140.40(9) . . ?
O3 Dy1 N7 67.59(9) . . ?
O2 Dy1 N10 148.76(9) . . ?
O4 Dy1 N10 67.66(9) . . ?
O1 Dy1 N10 79.95(9) . . ?
O3 Dy1 N10 75.91(9) . . ?
N7 Dy1 N10 95.57(10) . . ?
O2 Dy1 N1 102.38(9) . . ?
O4 Dy1 N1 78.26(9) . . ?
O1 Dy1 N1 66.95(9) . . ?
O3 Dy1 N1 139.39(9) . . ?
N7 Dy1 N1 152.65(10) . . ?
N10 Dy1 N1 89.43(10) . . ?
O2 Dy1 N4 67.23(8) . . ?
O4 Dy1 N4 76.69(8) . . ?
O1 Dy1 N4 123.73(9) . . ?
O3 Dy1 N4 133.39(9) . . ?
N7 Dy1 N4 82.01(10) . . ?
N10 Dy1 N4 144.00(9) . . ?
N1 Dy1 N4 78.31(10) . . ?
O2 Dy1 Na1 43.89(6) . . ?
O4 Dy1 Na1 172.61(6) . . ?
O1 Dy1 Na1 45.58(6) . . ?
O3 Dy1 Na1 46.81(6) . . ?
N7 Dy1 Na1 100.05(7) . . ?
N10 Dy1 Na1 105.32(7) . . ?
N1 Dy1 Na1 104.52(7) . . ?
N4 Dy1 Na1 110.49(7) . . ?
O6 Dy2 O8 143.05(8) . . ?
O6 Dy2 O7 77.97(8) . . ?
O8 Dy2 O7 125.32(8) . . ?
O6 Dy2 O5 77.64(8) . . ?
O8 Dy2 O5 132.71(8) . . ?
O7 Dy2 O5 73.81(8) . . ?
O6 Dy2 N13 103.50(9) . . ?
O8 Dy2 N13 77.43(9) . . ?
O7 Dy2 N13 139.66(9) . . ?
O5 Dy2 N13 67.41(9) . . ?
O6 Dy2 N22 148.78(9) . . ?
O8 Dy2 N22 68.00(9) . . ?
O7 Dy2 N22 77.21(9) . . ?
O5 Dy2 N22 77.48(9) . . ?
N13 Dy2 N22 83.88(10) . . ?
O6 Dy2 N19 86.65(9) . . ?
O8 Dy2 N19 79.11(9) . . ?
O7 Dy2 N19 67.37(9) . . ?
O5 Dy2 N19 140.36(9) . . ?
N13 Dy2 N19 152.22(9) . . ?
N22 Dy2 N19 100.87(10) . . ?
O6 Dy2 N16 67.26(8) . . ?
O8 Dy2 N16 76.58(9) . . ?
O7 Dy2 N16 132.57(9) . . ?
O5 Dy2 N16 125.28(9) . . ?
N13 Dy2 N16 81.26(9) . . ?
N22 Dy2 N16 143.78(9) . . ?
N19 Dy2 N16 79.02(10) . . ?
O6 Dy2 Na2 44.02(6) . . ?
O8 Dy2 Na2 172.29(6) . . ?
O7 Dy2 Na2 48.37(6) . . ?
O5 Dy2 Na2 44.77(6) . . ?
N13 Dy2 Na2 105.06(7) . . ?
N22 Dy2 Na2 104.79(7) . . ?
N19 Dy2 Na2 100.17(7) . . ?
N16 Dy2 Na2 110.91(7) . . ?
O9 Na1 N12 83.70(12) . 2_645 ?
O9 Na1 O2 91.74(10) . . ?
N12 Na1 O2 170.95(12) 2_645 . ?
O9 Na1 O1 89.73(10) . . ?
N12 Na1 O1 113.07(12) 2_645 . ?
O2 Na1 O1 74.61(9) . . ?
O9 Na1 O3 155.44(11) . . ?
N12 Na1 O3 114.74(12) 2_645 . ?
O2 Na1 O3 72.00(9) . . ?
O1 Na1 O3 68.57(9) . . ?
O9 Na1 N18 118.11(11) . . ?
N12 Na1 N18 79.54(12) 2_645 . ?
O2 Na1 N18 95.86(11) . . ?
O1 Na1 N18 151.17(11) . . ?
O3 Na1 N18 82.62(10) . . ?
O9 Na1 Dy1 112.85(8) . . ?
N12 Na1 Dy1 147.04(10) 2_645 . ?
O2 Na1 Dy1 42.00(6) . . ?
O1 Na1 Dy1 42.89(6) . . ?
O3 Na1 Dy1 43.07(6) . . ?
N18 Na1 Dy1 113.08(9) . . ?
O6 Na2 N24 171.42(12) . 2_755 ?
O6 Na2 O5 75.02(9) . . ?
N24 Na2 O5 113.56(12) 2_755 . ?
O6 Na2 O10 91.09(11) . . ?
N24 Na2 O10 89.74(13) 2_755 . ?
O5 Na2 O10 84.48(11) . . ?
O6 Na2 O7 72.56(9) . . ?
N24 Na2 O7 109.93(12) 2_755 . ?
O5 Na2 O7 69.04(9) . . ?
O10 Na2 O7 151.53(11) . . ?
O6 Na2 N6 95.09(11) . . ?
N24 Na2 N6 77.32(12) 2_755 . ?
O5 Na2 N6 151.66(11) . . ?
O10 Na2 N6 122.75(12) . . ?
O7 Na2 N6 82.69(10) . . ?
O6 Na2 Dy2 42.29(6) . . ?
N24 Na2 Dy2 144.57(10) 2_755 . ?
O5 Na2 Dy2 43.32(6) . . ?
O10 Na2 Dy2 109.51(9) . . ?
O7 Na2 Dy2 43.25(6) . . ?
N6 Na2 Dy2 112.72(9) . . ?
C7 O1 Dy1 121.7(2) . . ?
C7 O1 Na1 135.6(2) . . ?
Dy1 O1 Na1 91.52(9) . . ?
C17 O2 Dy1 122.6(2) . . ?
C17 O2 Na1 140.4(2) . . ?
Dy1 O2 Na1 94.10(9) . . ?
C27 O3 Dy1 120.9(2) . . ?
C27 O3 Na1 125.6(2) . . ?
Dy1 O3 Na1 90.12(9) . . ?
C37 O4 Dy1 121.0(2) . . ?
C47 O5 Dy2 120.6(2) . . ?
C47 O5 Na2 139.0(2) . . ?
Dy2 O5 Na2 91.90(9) . . ?
C57 O6 Dy2 122.8(2) . . ?
C57 O6 Na2 141.9(2) . . ?
Dy2 O6 Na2 93.70(9) . . ?
C67 O7 Dy2 121.5(2) . . ?
C67 O7 Na2 123.7(2) . . ?
Dy2 O7 Na2 88.37(9) . . ?
C77 O8 Dy2 121.2(2) . . ?
C81 O9 Na1 122.8(3) . . ?
C82 O10 Na2 134.7(3) . . ?
C1 N1 C8 117.2(3) . . ?
C1 N1 Dy1 128.4(3) . . ?
C8 N1 Dy1 114.5(2) . . ?
C5 N2 C4 116.1(4) . . ?
C11 N4 C18 116.4(3) . . ?
C11 N4 Dy1 129.7(2) . . ?
C18 N4 Dy1 113.5(2) . . ?
C15 N5 C14 116.5(3) . . ?
C20 N6 Na2 129.1(3) . . ?
C21 N7 C28 117.2(3) . . ?
C21 N7 Dy1 127.0(3) . . ?
C28 N7 Dy1 115.8(2) . . ?
C25 N8 C24 115.8(3) . . ?
C31 N10 C38 117.7(3) . . ?
C31 N10 Dy1 127.7(2) . . ?
C38 N10 Dy1 114.4(2) . . ?
C35 N11 C34 115.7(3) . . ?
C40 N12 Na1 156.6(3) . 2_655 ?
C41 N13 C48 117.0(3) . . ?
C41 N13 Dy2 127.9(3) . . ?
C48 N13 Dy2 115.0(2) . . ?
C45 N14 C44 115.6(3) . . ?
C51 N16 C58 116.7(3) . . ?
C51 N16 Dy2 130.2(2) . . ?
C58 N16 Dy2 113.1(2) . . ?
C55 N17 C54 115.8(3) . . ?
C60 N18 Na1 118.1(3) . . ?
C61 N19 C68 116.7(3) . . ?
C61 N19 Dy2 128.4(3) . . ?
C68 N19 Dy2 114.8(2) . . ?
C65 N20 C64 115.8(3) . . ?
C71 N22 C78 117.5(3) . . ?
C71 N22 Dy2 128.5(2) . . ?
C78 N22 Dy2 114.0(2) . . ?
C75 N23 C74 116.4(3) . . ?
C80 N24 Na2 154.0(3) . 2_745 ?
N1 C1 C2 123.1(4) . . ?
C3 C2 C1 121.4(4) . . ?
C2 C3 C4 116.8(4) . . ?
C2 C3 C9 122.4(4) . . ?
C4 C3 C9 120.8(4) . . ?
N2 C4 C8 122.4(4) . . ?
N2 C4 C3 119.2(4) . . ?
C8 C4 C3 118.4(4) . . ?
N2 C5 C6 126.3(4) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C10 121.7(4) . . ?
C5 C6 C10 118.7(4) . . ?
O1 C7 C6 124.9(3) . . ?
O1 C7 C8 120.3(3) . . ?
C6 C7 C8 114.8(4) . . ?
N1 C8 C4 123.1(4) . . ?
N1 C8 C7 116.1(3) . . ?
C4 C8 C7 120.7(4) . . ?
N3 C10 C6 176.7(5) . . ?
N4 C11 C12 123.4(3) . . ?
C13 C12 C11 120.8(4) . . ?
C12 C13 C14 117.4(3) . . ?
C12 C13 C19 122.7(4) . . ?
C14 C13 C19 119.9(4) . . ?
N5 C14 C18 123.4(3) . . ?
N5 C14 C13 119.0(3) . . ?
C18 C14 C13 117.6(3) . . ?
N5 C15 C16 125.0(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 C20 119.2(3) . . ?
C15 C16 C20 120.6(3) . . ?
O2 C17 C16 124.8(3) . . ?
O2 C17 C18 120.4(3) . . ?
C16 C17 C18 114.8(3) . . ?
N4 C18 C14 124.3(3) . . ?
N4 C18 C17 115.7(3) . . ?
C14 C18 C17 120.0(3) . . ?
N6 C20 C16 176.4(4) . . ?
N7 C21 C22 122.4(4) . . ?
C23 C22 C21 121.8(4) . . ?
C22 C23 C24 116.7(4) . . ?
C22 C23 C29 122.4(4) . . ?
C24 C23 C29 120.9(4) . . ?
N8 C24 C28 122.8(3) . . ?
N8 C24 C23 118.9(4) . . ?
C28 C24 C23 118.3(3) . . ?
N8 C25 C26 126.0(4) . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 C30 120.2(3) . . ?
C25 C26 C30 119.5(3) . . ?
O3 C27 C26 126.0(3) . . ?
O3 C27 C28 119.9(3) . . ?
C26 C27 C28 114.0(3) . . ?
N7 C28 C24 123.5(3) . . ?
N7 C28 C27 115.5(3) . . ?
C24 C28 C27 120.9(3) . . ?
N9 C30 C26 177.2(4) . . ?
N10 C31 C32 121.8(3) . . ?
C33 C32 C31 122.1(4) . . ?
C32 C33 C34 117.4(3) . . ?
C32 C33 C39 122.9(4) . . ?
C34 C33 C39 119.7(4) . . ?
N11 C34 C38 123.0(3) . . ?
N11 C34 C33 119.7(3) . . ?
C38 C34 C33 117.2(3) . . ?
N11 C35 C36 125.8(3) . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 C40 118.8(3) . . ?
C35 C36 C40 121.2(3) . . ?
O4 C37 C36 124.2(3) . . ?
O4 C37 C38 120.7(3) . . ?
C36 C37 C38 115.1(3) . . ?
N10 C38 C34 123.7(3) . . ?
N10 C38 C37 115.9(3) . . ?
C34 C38 C37 120.4(3) . . ?
N12 C40 C36 178.3(4) . . ?
N13 C41 C42 123.2(4) . . ?
C43 C42 C41 121.0(4) . . ?
C42 C43 C44 117.0(4) . . ?
C42 C43 C49 122.1(4) . . ?
C44 C43 C49 120.8(4) . . ?
N14 C44 C48 122.6(4) . . ?
N14 C44 C43 118.8(4) . . ?
C48 C44 C43 118.6(4) . . ?
N14 C45 C46 126.5(4) . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 C50 121.9(4) . . ?
C45 C46 C50 118.7(3) . . ?
O5 C47 C46 125.1(3) . . ?
O5 C47 C48 120.3(3) . . ?
C46 C47 C48 114.6(3) . . ?
N13 C48 C44 123.1(3) . . ?
N13 C48 C47 115.7(3) . . ?
C44 C48 C47 121.3(3) . . ?
N15 C50 C46 175.6(5) . . ?
N16 C51 C52 122.9(3) . . ?
C53 C52 C51 121.6(3) . . ?
C52 C53 C54 116.9(3) . . ?
C52 C53 C59 123.5(3) . . ?
C54 C53 C59 119.6(3) . . ?
N17 C54 C58 123.8(3) . . ?
N17 C54 C53 118.3(3) . . ?
C58 C54 C53 117.9(3) . . ?
N17 C55 C56 125.2(3) . . ?
C57 C56 C55 120.8(3) . . ?
C57 C56 C60 118.8(3) . . ?
C55 C56 C60 120.3(3) . . ?
O6 C57 C56 125.0(3) . . ?
O6 C57 C58 120.3(3) . . ?
C56 C57 C58 114.7(3) . . ?
N16 C58 C54 124.0(3) . . ?
N16 C58 C57 116.3(3) . . ?
C54 C58 C57 119.7(3) . . ?
N18 C60 C56 177.7(5) . . ?
N19 C61 C62 123.8(4) . . ?
C63 C62 C61 120.7(4) . . ?
C62 C63 C64 117.1(4) . . ?
C62 C63 C69 121.9(4) . . ?
C64 C63 C69 120.9(4) . . ?
N20 C64 C68 122.4(3) . . ?
N20 C64 C63 119.3(3) . . ?
C68 C64 C63 118.3(3) . . ?
N20 C65 C66 126.3(4) . . ?
C65 C66 C67 119.9(3) . . ?
C65 C66 C70 119.4(3) . . ?
C67 C66 C70 120.7(3) . . ?
O7 C67 C66 125.2(3) . . ?
O7 C67 C68 120.3(3) . . ?
C66 C67 C68 114.5(3) . . ?
N19 C68 C64 123.2(3) . . ?
N19 C68 C67 115.8(3) . . ?
C64 C68 C67 121.0(3) . . ?
N21 C70 C66 177.3(4) . . ?
N22 C71 C72 122.5(3) . . ?
C73 C72 C71 121.4(4) . . ?
C72 C73 C74 117.6(3) . . ?
C72 C73 C79 122.6(4) . . ?
C74 C73 C79 119.9(3) . . ?
N23 C74 C78 123.0(3) . . ?
N23 C74 C73 119.8(3) . . ?
C78 C74 C73 117.3(3) . . ?
N23 C75 C76 125.2(3) . . ?
C77 C76 C75 120.0(3) . . ?
C77 C76 C80 118.7(3) . . ?
C75 C76 C80 121.3(3) . . ?
O8 C77 C76 124.1(3) . . ?
O8 C77 C78 120.9(3) . . ?
C76 C77 C78 115.1(3) . . ?
N22 C78 C74 123.8(3) . . ?
N22 C78 C77 115.8(3) . . ?
C74 C78 C77 120.4(3) . . ?
N24 C80 C76 179.8(5) . . ?
O10 C82 C84 127.4(6) . . ?
O10 C82 C83 120.7(5) . . ?
C84 C82 C83 110.6(6) . . ?
O10 C82 C84' 118.8(6) . . ?
C84 C82 C84' 28.6(6) . . ?
C83 C82 C84' 117.9(6) . . ?
C2S O1S C1S 54.2(13) . 3_656 ?
O1S C2S C1S 72.9(16) . 3_656 ?
O1S C2S C1S 127(2) . . ?
C1S C2S C1S 58.5(19) 3_656 . ?
O1S C2S C3S 110.7(19) . . ?
C1S C2S C3S 157(2) 3_656 . ?
C1S C2S C3S 122.4(17) . . ?
C1S C1S C2S 62.1(17) 3_656 3_656 ?
C1S C1S C2S 59.5(14) 3_656 . ?
C2S C1S C2S 121.5(19) 3_656 . ?
C1S C1S O1S 112(2) 3_656 3_656 ?
C2S C1S O1S 52.8(11) 3_656 3_656 ?
C2S C1S O1S 160.9(18) . 3_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9S N20 0.84 2.03 2.851(4) 165.7 3_756

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.713
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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_k1
_database_code_depnum_ccdc_archive 'CCDC 1446710'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H40 Dy K N12 O7'
_chemical_formula_weight         1086.51

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3164(2)
_cell_length_b                   14.0599(3)
_cell_length_c                   14.9899(3)
_cell_angle_alpha                85.328(2)
_cell_angle_beta                 68.185(2)
_cell_angle_gamma                84.879(2)
_cell_volume                     2396.98(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    21547
_cell_measurement_theta_min      3.1900
_cell_measurement_theta_max      29.6650

_exptl_crystal_description       CYLINDER
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1094
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.89084
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40044
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10959
_reflns_number_gt                9777
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0183P)²+2.6426P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10959
_refine_ls_number_parameters     649
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0609
_refine_ls_wR_factor_gt          0.0575
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.182382(10) 0.247305(8) 0.667313(8) 0.02040(4) Uani 1 1 d . . .
K1 K 0.38199(5) 0.43415(4) 0.68842(4) 0.03267(13) Uani 1 1 d . . .
O1 O 0.19121(15) 0.32931(12) 0.79411(12) 0.0243(4) Uani 1 1 d . . .
O2 O 0.23888(15) 0.39258(12) 0.59105(12) 0.0248(4) Uani 1 1 d . . .
O3 O 0.37827(15) 0.23519(12) 0.65616(12) 0.0247(4) Uani 1 1 d . . .
O4 O 0.06761(16) 0.12866(13) 0.66399(13) 0.0305(4) Uani 1 1 d . . .
O5 O 0.25824(19) 0.59446(16) 0.77579(14) 0.0455(5) Uani 1 1 d . . .
H5SA H 0.2262 0.5916 0.8361 0.068 Uiso 1 1 calc R . .
O6 O 0.5341(2) 0.5145(2) 0.7450(2) 0.0819(10) Uani 1 1 d . A .
N1 N -0.01646(18) 0.30876(15) 0.77943(14) 0.0232(4) Uani 1 1 d . . .
N2 N -0.1149(2) 0.38668(17) 1.02822(15) 0.0322(5) Uani 1 1 d . . .
N3 N 0.2933(3) 0.3749(3) 0.9802(2) 0.0658(9) Uani 1 1 d . . .
N4 N 0.08859(18) 0.30000(15) 0.54179(14) 0.0250(4) Uani 1 1 d . . .
N5 N 0.1351(2) 0.50958(18) 0.36873(16) 0.0347(5) Uani 1 1 d . . .
N6 N 0.4060(2) 0.59511(18) 0.50581(18) 0.0407(6) Uani 1 1 d . . .
N7 N 0.31667(18) 0.15880(15) 0.52530(15) 0.0250(4) Uani 1 1 d . . .
N8 N 0.63729(19) 0.10280(17) 0.42518(17) 0.0334(5) Uani 1 1 d . . .
N9 N 0.6483(3) 0.2436(2) 0.7000(2) 0.0548(8) Uani 1 1 d . . .
N10 N 0.16209(18) 0.11913(15) 0.79928(15) 0.0255(4) Uani 1 1 d . . .
N11 N 0.0256(3) -0.11320(18) 0.8483(2) 0.0513(8) Uani 1 1 d . . .
N12 N -0.1212(3) -0.0041(3) 0.5999(3) 0.0905(13) Uani 1 1 d . . .
C1 C -0.1199(2) 0.3014(2) 0.77366(18) 0.0288(6) Uani 1 1 d . . .
H1A H -0.1223 0.2797 0.7161 0.035 Uiso 1 1 calc R . .
C2 C -0.2262(2) 0.3241(2) 0.84836(19) 0.0333(6) Uani 1 1 d . . .
H2B H -0.2980 0.3187 0.8397 0.040 Uiso 1 1 calc R . .
C3 C -0.2280(2) 0.3539(2) 0.93392(19) 0.0311(6) Uani 1 1 d . . .
C4 C -0.1183(2) 0.36170(18) 0.94257(17) 0.0252(5) Uani 1 1 d . . .
C5 C -0.0102(3) 0.3888(2) 1.03246(19) 0.0343(6) Uani 1 1 d . . .
H5B H -0.0070 0.4043 1.0919 0.041 Uiso 1 1 calc R . .
C6 C 0.0970(2) 0.3702(2) 0.95701(18) 0.0299(6) Uani 1 1 d . . .
C7 C 0.0975(2) 0.34698(17) 0.86746(17) 0.0228(5) Uani 1 1 d . . .
C8 C -0.0161(2) 0.34029(17) 0.86309(16) 0.0219(5) Uani 1 1 d . . .
C9 C -0.3404(3) 0.3746(3) 1.0163(2) 0.0468(8) Uani 1 1 d . . .
H9A H -0.4067 0.3654 0.9974 0.070 Uiso 1 1 calc R . .
H9B H -0.3445 0.4408 1.0338 0.070 Uiso 1 1 calc R . .
H9C H -0.3437 0.3311 1.0716 0.070 Uiso 1 1 calc R . .
C10 C 0.2058(3) 0.3735(2) 0.9700(2) 0.0397(7) Uani 1 1 d . . .
C11 C 0.0172(2) 0.2548(2) 0.51381(19) 0.0303(6) Uani 1 1 d . . .
H11B H -0.0114 0.1962 0.5467 0.036 Uiso 1 1 calc R . .
C12 C -0.0175(2) 0.2905(2) 0.4373(2) 0.0359(7) Uani 1 1 d . . .
H12A H -0.0687 0.2555 0.4201 0.043 Uiso 1 1 calc R . .
C13 C 0.0208(2) 0.3741(2) 0.38722(19) 0.0339(6) Uani 1 1 d . . .
C14 C 0.0952(2) 0.4248(2) 0.41648(18) 0.0296(6) Uani 1 1 d . . .
C15 C 0.2079(2) 0.5508(2) 0.39575(18) 0.0327(6) Uani 1 1 d . . .
H15A H 0.2363 0.6095 0.3630 0.039 Uiso 1 1 calc R . .
C16 C 0.2480(2) 0.51487(19) 0.47001(17) 0.0271(5) Uani 1 1 d . . .
C17 C 0.2075(2) 0.42993(18) 0.52223(17) 0.0239(5) Uani 1 1 d . . .
C18 C 0.1270(2) 0.38390(18) 0.49313(17) 0.0242(5) Uani 1 1 d . . .
C19 C -0.0123(3) 0.4125(3) 0.3034(2) 0.0482(8) Uani 1 1 d . . .
H19A H -0.0633 0.3687 0.2926 0.072 Uiso 1 1 calc R . .
H19B H 0.0587 0.4182 0.2456 0.072 Uiso 1 1 calc R . .
H19C H -0.0538 0.4755 0.3173 0.072 Uiso 1 1 calc R . .
C20 C 0.3341(2) 0.56141(19) 0.49007(18) 0.0300(6) Uani 1 1 d . . .
C21 C 0.2880(2) 0.1189(2) 0.46073(19) 0.0309(6) Uani 1 1 d . . .
H21A H 0.2074 0.1187 0.4698 0.037 Uiso 1 1 calc R . .
C22 C 0.3715(2) 0.0771(2) 0.37968(19) 0.0324(6) Uani 1 1 d . . .
H22A H 0.3465 0.0508 0.3347 0.039 Uiso 1 1 calc R . .
C23 C 0.4881(2) 0.07343(19) 0.36423(19) 0.0304(6) Uani 1 1 d . . .
C24 C 0.5211(2) 0.11075(18) 0.43495(18) 0.0266(5) Uani 1 1 d . . .
C25 C 0.6608(2) 0.1360(2) 0.4945(2) 0.0341(6) Uani 1 1 d . . .
H25A H 0.7400 0.1291 0.4903 0.041 Uiso 1 1 calc R . .
C26 C 0.5782(2) 0.18154(19) 0.57542(19) 0.0275(5) Uani 1 1 d . . .
C27 C 0.4598(2) 0.19346(17) 0.58654(18) 0.0238(5) Uani 1 1 d . . .
C28 C 0.4328(2) 0.15352(17) 0.51281(18) 0.0239(5) Uani 1 1 d . . .
C29 C 0.5794(3) 0.0304(2) 0.2768(2) 0.0414(7) Uani 1 1 d . . .
H29A H 0.5413 0.0084 0.2360 0.062 Uiso 1 1 calc R . .
H29B H 0.6223 -0.0239 0.2969 0.062 Uiso 1 1 calc R . .
H29C H 0.6342 0.0787 0.2405 0.062 Uiso 1 1 calc R . .
C30 C 0.6164(2) 0.2159(2) 0.6453(2) 0.0351(6) Uani 1 1 d . . .
C31 C 0.2062(2) 0.1138(2) 0.86731(19) 0.0314(6) Uani 1 1 d . . .
H31A H 0.2474 0.1657 0.8727 0.038 Uiso 1 1 calc R . .
C32 C 0.1944(3) 0.0339(2) 0.9324(2) 0.0390(7) Uani 1 1 d . . .
H32A H 0.2265 0.0335 0.9812 0.047 Uiso 1 1 calc R . .
C33 C 0.1373(3) -0.0433(2) 0.9265(2) 0.0411(7) Uani 1 1 d . . .
C34 C 0.0877(2) -0.0385(2) 0.8555(2) 0.0378(7) Uani 1 1 d . . .
C35 C -0.0212(3) -0.1014(2) 0.7828(3) 0.0543(9) Uani 1 1 d . . .
H35A H -0.0654 -0.1516 0.7783 0.065 Uiso 1 1 calc R . .
C36 C -0.0126(3) -0.0218(2) 0.7184(2) 0.0438(8) Uani 1 1 d . . .
C37 C 0.0530(2) 0.05425(19) 0.7207(2) 0.0301(6) Uani 1 1 d . . .
C38 C 0.1022(2) 0.04405(18) 0.79362(19) 0.0289(6) Uani 1 1 d . . .
C39 C 0.1292(3) -0.1314(2) 0.9920(3) 0.0605(10) Uani 1 1 d . . .
H39A H 0.1679 -0.1222 1.0369 0.091 Uiso 1 1 calc R . .
H39B H 0.1677 -0.1864 0.9535 0.091 Uiso 1 1 calc R . .
H39C H 0.0466 -0.1429 1.0282 0.091 Uiso 1 1 calc R . .
C40 C -0.0726(3) -0.0139(3) 0.6524(3) 0.0570(10) Uani 1 1 d . . .
C41 C 0.2655(3) 0.6921(3) 0.7412(3) 0.0561(9) Uani 1 1 d . . .
H41A H 0.2092 0.7322 0.7904 0.084 Uiso 1 1 calc R . .
H41B H 0.2472 0.6996 0.6826 0.084 Uiso 1 1 calc R . .
H41C H 0.3449 0.7116 0.7267 0.084 Uiso 1 1 calc R . .
C43 C 0.5785(2) 0.5801(2) 0.7579(2) 0.0417(7) Uani 1 1 d . . .
C42 C 0.6410(7) 0.5958(8) 0.8193(6) 0.042(2) Uiso 0.458(16) 1 d P A 1
H42A H 0.6417 0.5382 0.8606 0.063 Uiso 0.458(16) 1 calc PR A 1
H42B H 0.6021 0.6497 0.8595 0.063 Uiso 0.458(16) 1 calc PR A 1
H42C H 0.7217 0.6103 0.7796 0.063 Uiso 0.458(16) 1 calc PR A 1
C44 C 0.6004(10) 0.6804(8) 0.7161(9) 0.071(3) Uiso 0.458(16) 1 d P A 1
H44A H 0.5711 0.6919 0.6634 0.106 Uiso 0.458(16) 1 calc PR A 1
H44B H 0.6848 0.6890 0.6915 0.106 Uiso 0.458(16) 1 calc PR A 1
H44C H 0.5597 0.7257 0.7661 0.106 Uiso 0.458(16) 1 calc PR A 1
C42' C 0.6251(7) 0.5558(8) 0.8387(6) 0.057(2) Uiso 0.542(16) 1 d P A 2
H42D H 0.6107 0.4892 0.8623 0.085 Uiso 0.542(16) 1 calc PR A 2
H42E H 0.5849 0.5983 0.8915 0.085 Uiso 0.542(16) 1 calc PR A 2
H42F H 0.7094 0.5642 0.8143 0.085 Uiso 0.542(16) 1 calc PR A 2
C44' C 0.5701(8) 0.6608(6) 0.6893(6) 0.059(2) Uiso 0.542(16) 1 d P A 2
H44D H 0.5325 0.6402 0.6475 0.089 Uiso 0.542(16) 1 calc PR A 2
H44E H 0.6489 0.6803 0.6500 0.089 Uiso 0.542(16) 1 calc PR A 2
H44F H 0.5234 0.7149 0.7253 0.089 Uiso 0.542(16) 1 calc PR A 2
O1S O 0.5875(8) 0.0947(7) 0.0239(5) 0.089(3) Uani 0.539(7) 1 d PDU B 1
C1S C 0.4698(14) 0.1638(14) -0.0597(10) 0.073(4) Uani 0.539(7) 1 d PDU B 1
H1SA H 0.4240 0.1912 0.0023 0.109 Uiso 0.539(7) 1 calc PR B 1
H1SB H 0.4207 0.1234 -0.0772 0.109 Uiso 0.539(7) 1 calc PR B 1
H1SC H 0.4967 0.2155 -0.1092 0.109 Uiso 0.539(7) 1 calc PR B 1
C2S C 0.5733(7) 0.1049(5) -0.0520(5) 0.059(2) Uani 0.539(7) 1 d PDU B 1
C3S C 0.6567(7) 0.0556(6) -0.1361(5) 0.077(3) Uani 0.539(7) 1 d PDU B 1
H3SA H 0.7166 0.0178 -0.1177 0.115 Uiso 0.539(7) 1 calc PR B 1
H3SB H 0.6942 0.1031 -0.1876 0.115 Uiso 0.539(7) 1 calc PR B 1
H3SC H 0.6146 0.0132 -0.1589 0.115 Uiso 0.539(7) 1 calc PR B 1
O1S' O 0.5519(15) 0.1453(14) 0.0713(14) 0.211(10) Uani 0.461(7) 1 d PDU B 2
C1S' C 0.3521(11) 0.1400(10) 0.1090(9) 0.120(5) Uani 0.461(7) 1 d PDU B 2
H1SD H 0.3496 0.1425 0.1749 0.180 Uiso 0.461(7) 1 calc PR B 2
H1SE H 0.3191 0.0810 0.1030 0.180 Uiso 0.461(7) 1 calc PR B 2
H1SF H 0.3062 0.1953 0.0943 0.180 Uiso 0.461(7) 1 calc PR B 2
C2S' C 0.4766(12) 0.1417(9) 0.0400(11) 0.121(6) Uani 0.461(7) 1 d PDU B 2
C3S' C 0.5009(19) 0.143(2) -0.0665(13) 0.121(9) Uani 0.461(7) 1 d PDU B 2
H3SD H 0.5853 0.1460 -0.1025 0.182 Uiso 0.461(7) 1 calc PR B 2
H3SE H 0.4595 0.1998 -0.0849 0.182 Uiso 0.461(7) 1 calc PR B 2
H3SF H 0.4736 0.0855 -0.0814 0.182 Uiso 0.461(7) 1 calc PR B 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
Dy1 O2 2.2902(17) . ?
Dy1 O4 2.2956(17) . ?
Dy1 O1 2.3423(16) . ?
Dy1 O3 2.3472(17) . ?
Dy1 N7 2.503(2) . ?
Dy1 N10 2.521(2) . ?
Dy1 N1 2.524(2) . ?
Dy1 N4 2.581(2) . ?
Dy1 K1 3.8616(6) . ?
K1 O6 2.686(3) . ?
K1 O5 2.739(2) . ?
K1 O1 2.7704(17) . ?
K1 O2 2.7952(17) . ?
K1 O3 2.8846(18) . ?
K1 N6 3.133(3) 2_666 ?
K1 N6 3.348(3) . ?
K1 C20 3.528(3) 2_666 ?
O1 C7 1.285(3) . ?
O2 C17 1.289(3) . ?
O3 C27 1.288(3) . ?
O4 C37 1.274(3) . ?
O5 C41 1.426(4) . ?
O6 C43 1.177(4) . ?
N1 C1 1.322(3) . ?
N1 C8 1.365(3) . ?
N2 C5 1.318(4) . ?
N2 C4 1.375(3) . ?
N3 C10 1.146(4) . ?
N4 C11 1.330(3) . ?
N4 C18 1.360(3) . ?
N5 C15 1.306(4) . ?
N5 C14 1.370(4) . ?
N6 C20 1.145(4) . ?
N6 K1 3.133(3) 2_666 ?
N7 C21 1.325(3) . ?
N7 C28 1.367(3) . ?
N8 C25 1.308(4) . ?
N8 C24 1.378(3) . ?
N9 C30 1.137(4) . ?
N10 C31 1.316(3) . ?
N10 C38 1.366(3) . ?
N11 C35 1.304(5) . ?
N11 C34 1.387(4) . ?
N12 C40 1.147(5) . ?
C1 C2 1.401(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.418(4) . ?
C3 C9 1.498(4) . ?
C4 C8 1.404(3) . ?
C5 C6 1.403(4) . ?
C6 C7 1.405(3) . ?
C6 C10 1.429(4) . ?
C7 C8 1.437(3) . ?
C11 C12 1.408(4) . ?
C12 C13 1.364(4) . ?
C13 C14 1.417(4) . ?
C13 C19 1.506(4) . ?
C14 C18 1.411(3) . ?
C15 C16 1.418(4) . ?
C16 C17 1.397(4) . ?
C16 C20 1.428(4) . ?
C17 C18 1.440(3) . ?
C20 K1 3.528(3) 2_666 ?
C21 C22 1.400(4) . ?
C22 C23 1.365(4) . ?
C23 C24 1.419(4) . ?
C23 C29 1.503(4) . ?
C24 C28 1.401(3) . ?
C25 C26 1.417(4) . ?
C26 C27 1.401(3) . ?
C26 C30 1.429(4) . ?
C27 C28 1.434(3) . ?
C31 C32 1.408(4) . ?
C32 C33 1.371(4) . ?
C33 C34 1.405(5) . ?
C33 C39 1.502(4) . ?
C34 C38 1.406(4) . ?
C35 C36 1.401(5) . ?
C36 C37 1.406(4) . ?
C36 C40 1.431(5) . ?
C37 C38 1.426(4) . ?
C43 C42 1.442(8) . ?
C43 C44' 1.491(8) . ?
C43 C44 1.500(10) . ?
C43 C42' 1.525(8) . ?
O1S C2S 1.209(9) . ?
C1S C2S 1.494(12) . ?
C2S C3S 1.476(10) . ?
O1S' C2S' 1.191(13) . ?
C1S' C2S' 1.498(13) . ?
C2S' C3S' 1.511(16) . ?

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
O2 Dy1 O4 138.88(6) . . ?
O2 Dy1 O1 79.22(6) . . ?
O4 Dy1 O1 131.98(6) . . ?
O2 Dy1 O3 80.67(6) . . ?
O4 Dy1 O3 128.97(6) . . ?
O1 Dy1 O3 72.54(6) . . ?
O2 Dy1 N7 92.24(6) . . ?
O4 Dy1 N7 78.59(6) . . ?
O1 Dy1 N7 139.43(6) . . ?
O3 Dy1 N7 66.94(6) . . ?
O2 Dy1 N10 153.32(6) . . ?
O4 Dy1 N10 67.34(7) . . ?
O1 Dy1 N10 76.07(6) . . ?
O3 Dy1 N10 82.47(6) . . ?
N7 Dy1 N10 99.99(7) . . ?
O2 Dy1 N1 95.75(6) . . ?
O4 Dy1 N1 78.82(7) . . ?
O1 Dy1 N1 66.99(6) . . ?
O3 Dy1 N1 139.28(6) . . ?
N7 Dy1 N1 153.54(6) . . ?
N10 Dy1 N1 83.77(7) . . ?
O2 Dy1 N4 66.91(6) . . ?
O4 Dy1 N4 71.99(7) . . ?
O1 Dy1 N4 130.34(6) . . ?
O3 Dy1 N4 131.59(6) . . ?
N7 Dy1 N4 79.02(7) . . ?
N10 Dy1 N4 138.58(7) . . ?
N1 Dy1 N4 81.02(6) . . ?
O2 Dy1 K1 45.74(4) . . ?
O4 Dy1 K1 175.37(5) . . ?
O1 Dy1 K1 45.31(4) . . ?
O3 Dy1 K1 48.13(4) . . ?
N7 Dy1 K1 101.94(5) . . ?
N10 Dy1 K1 108.09(5) . . ?
N1 Dy1 K1 101.69(5) . . ?
N4 Dy1 K1 112.64(5) . . ?
O6 K1 O5 76.39(8) . . ?
O6 K1 O1 130.16(8) . . ?
O5 K1 O1 88.83(6) . . ?
O6 K1 O2 164.06(9) . . ?
O5 K1 O2 98.86(6) . . ?
O1 K1 O2 64.10(5) . . ?
O6 K1 O3 127.48(8) . . ?
O5 K1 O3 147.09(6) . . ?
O1 K1 O3 58.71(5) . . ?
O2 K1 O3 63.79(5) . . ?
O6 K1 N6 85.55(8) . 2_666 ?
O5 K1 N6 132.49(7) . 2_666 ?
O1 K1 N6 133.94(6) . 2_666 ?
O2 K1 N6 86.77(6) . 2_666 ?
O3 K1 N6 76.90(6) . 2_666 ?
O6 K1 N6 94.54(9) . . ?
O5 K1 N6 75.80(7) . . ?
O1 K1 N6 127.88(6) . . ?
O2 K1 N6 69.53(6) . . ?
O3 K1 N6 118.28(6) . . ?
N6 K1 N6 62.12(8) 2_666 . ?
O6 K1 C20 66.94(8) . 2_666 ?
O5 K1 C20 123.01(7) . 2_666 ?
O1 K1 C20 148.08(6) . 2_666 ?
O2 K1 C20 104.75(6) . 2_666 ?
O3 K1 C20 89.38(6) . 2_666 ?
N6 K1 C20 18.61(6) 2_666 2_666 ?
N6 K1 C20 65.76(6) . 2_666 ?
O6 K1 Dy1 159.74(8) . . ?
O5 K1 Dy1 112.70(5) . . ?
O1 K1 Dy1 36.94(3) . . ?
O2 K1 Dy1 35.93(3) . . ?
O3 K1 Dy1 37.29(3) . . ?
N6 K1 Dy1 99.29(5) 2_666 . ?
N6 K1 Dy1 105.15(5) . . ?
C20 K1 Dy1 116.80(5) 2_666 . ?
C7 O1 Dy1 120.00(14) . . ?
C7 O1 K1 133.41(14) . . ?
Dy1 O1 K1 97.75(6) . . ?
C17 O2 Dy1 123.32(15) . . ?
C17 O2 K1 138.30(15) . . ?
Dy1 O2 K1 98.32(6) . . ?
C27 O3 Dy1 121.54(14) . . ?
C27 O3 K1 121.66(14) . . ?
Dy1 O3 K1 94.58(6) . . ?
C37 O4 Dy1 122.28(16) . . ?
C41 O5 K1 129.77(19) . . ?
C43 O6 K1 153.4(3) . . ?
C1 N1 C8 116.9(2) . . ?
C1 N1 Dy1 128.41(16) . . ?
C8 N1 Dy1 113.86(15) . . ?
C5 N2 C4 116.5(2) . . ?
C11 N4 C18 116.9(2) . . ?
C11 N4 Dy1 130.01(18) . . ?
C18 N4 Dy1 112.91(15) . . ?
C15 N5 C14 116.7(2) . . ?
C20 N6 K1 100.6(2) . 2_666 ?
C20 N6 K1 90.86(18) . . ?
K1 N6 K1 117.88(8) 2_666 . ?
C21 N7 C28 117.2(2) . . ?
C21 N7 Dy1 127.32(17) . . ?
C28 N7 Dy1 115.48(15) . . ?
C25 N8 C24 115.9(2) . . ?
C31 N10 C38 117.8(2) . . ?
C31 N10 Dy1 128.66(17) . . ?
C38 N10 Dy1 113.42(16) . . ?
C35 N11 C34 116.2(3) . . ?
N1 C1 C2 123.2(2) . . ?
C3 C2 C1 120.8(2) . . ?
C2 C3 C4 117.2(2) . . ?
C2 C3 C9 121.9(3) . . ?
C4 C3 C9 120.9(2) . . ?
N2 C4 C8 122.1(2) . . ?
N2 C4 C3 119.7(2) . . ?
C8 C4 C3 118.1(2) . . ?
N2 C5 C6 125.8(2) . . ?
C5 C6 C7 119.5(2) . . ?
C5 C6 C10 121.1(2) . . ?
C7 C6 C10 119.4(2) . . ?
O1 C7 C6 124.0(2) . . ?
O1 C7 C8 120.8(2) . . ?
C6 C7 C8 115.2(2) . . ?
N1 C8 C4 123.6(2) . . ?
N1 C8 C7 115.7(2) . . ?
C4 C8 C7 120.7(2) . . ?
N3 C10 C6 179.1(4) . . ?
N4 C11 C12 122.5(3) . . ?
C13 C12 C11 121.5(3) . . ?
C12 C13 C14 117.3(2) . . ?
C12 C13 C19 122.6(3) . . ?
C14 C13 C19 120.1(3) . . ?
N5 C14 C18 122.8(2) . . ?
N5 C14 C13 119.4(2) . . ?
C18 C14 C13 117.8(3) . . ?
N5 C15 C16 125.2(3) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 C20 118.5(2) . . ?
C15 C16 C20 121.2(2) . . ?
O2 C17 C16 124.2(2) . . ?
O2 C17 C18 120.7(2) . . ?
C16 C17 C18 115.1(2) . . ?
N4 C18 C14 124.0(2) . . ?
N4 C18 C17 116.0(2) . . ?
C14 C18 C17 120.0(2) . . ?
N6 C20 C16 177.1(3) . . ?
N6 C20 K1 60.82(18) . 2_666 ?
C16 C20 K1 117.83(17) . 2_666 ?
N7 C21 C22 122.7(2) . . ?
C23 C22 C21 121.2(2) . . ?
C22 C23 C24 117.5(2) . . ?
C22 C23 C29 122.0(3) . . ?
C24 C23 C29 120.5(2) . . ?
N8 C24 C28 122.8(2) . . ?
N8 C24 C23 119.3(2) . . ?
C28 C24 C23 117.9(2) . . ?
N8 C25 C26 125.5(2) . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 C30 120.1(2) . . ?
C25 C26 C30 119.7(2) . . ?
O3 C27 C26 125.2(2) . . ?
O3 C27 C28 120.3(2) . . ?
C26 C27 C28 114.5(2) . . ?
N7 C28 C24 123.5(2) . . ?
N7 C28 C27 115.6(2) . . ?
C24 C28 C27 121.0(2) . . ?
N9 C30 C26 179.1(3) . . ?
N10 C31 C32 122.3(3) . . ?
C33 C32 C31 120.9(3) . . ?
C32 C33 C34 117.7(3) . . ?
C32 C33 C39 121.8(3) . . ?
C34 C33 C39 120.5(3) . . ?
N11 C34 C38 121.7(3) . . ?
N11 C34 C33 120.2(3) . . ?
C38 C34 C33 118.1(3) . . ?
N11 C35 C36 126.3(3) . . ?
C35 C36 C37 119.5(3) . . ?
C35 C36 C40 121.7(3) . . ?
C37 C36 C40 118.7(3) . . ?
O4 C37 C36 124.1(3) . . ?
O4 C37 C38 120.8(2) . . ?
C36 C37 C38 115.1(3) . . ?
N10 C38 C34 123.1(3) . . ?
N10 C38 C37 115.8(2) . . ?
C34 C38 C37 121.0(3) . . ?
N12 C40 C36 177.5(4) . . ?
O6 C43 C42 134.6(6) . . ?
O6 C43 C44' 108.7(5) . . ?
C42 C43 C44' 116.6(8) . . ?
O6 C43 C44 136.7(7) . . ?
C42 C43 C44 88.6(9) . . ?
C44' C43 C44 28.0(4) . . ?
O6 C43 C42' 110.7(5) . . ?
C42 C43 C42' 24.1(4) . . ?
C44' C43 C42' 140.6(8) . . ?
C44 C43 C42' 112.5(9) . . ?
O1S C2S C3S 119.5(7) . . ?
O1S C2S C1S 120.3(9) . . ?
C3S C2S C1S 120.2(8) . . ?
O1S' C2S' C1S' 118.7(15) . . ?
O1S' C2S' C3S' 122.6(16) . . ?
C1S' C2S' C3S' 118.7(13) . . ?

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
O2 Dy1 K1 O6 -173.65(19) . . . . ?
O4 Dy1 K1 O6 3.8(6) . . . . ?
O1 Dy1 K1 O6 59.73(18) . . . . ?
O3 Dy1 K1 O6 -48.93(18) . . . . ?
N7 Dy1 K1 O6 -92.28(18) . . . . ?
N10 Dy1 K1 O6 12.53(18) . . . . ?
N1 Dy1 K1 O6 99.72(18) . . . . ?
N4 Dy1 K1 O6 -175.23(18) . . . . ?
O2 Dy1 K1 O5 72.98(8) . . . . ?
O4 Dy1 K1 O5 -109.5(6) . . . . ?
O1 Dy1 K1 O5 -53.64(8) . . . . ?
O3 Dy1 K1 O5 -162.30(8) . . . . ?
N7 Dy1 K1 O5 154.35(7) . . . . ?
N10 Dy1 K1 O5 -100.84(7) . . . . ?
N1 Dy1 K1 O5 -13.65(7) . . . . ?
N4 Dy1 K1 O5 71.40(7) . . . . ?
O2 Dy1 K1 O1 126.62(9) . . . . ?
O4 Dy1 K1 O1 -55.9(6) . . . . ?
O3 Dy1 K1 O1 -108.66(8) . . . . ?
N7 Dy1 K1 O1 -152.01(8) . . . . ?
N10 Dy1 K1 O1 -47.21(8) . . . . ?
N1 Dy1 K1 O1 39.99(8) . . . . ?
N4 Dy1 K1 O1 125.03(8) . . . . ?
O4 Dy1 K1 O2 177.5(6) . . . . ?
O1 Dy1 K1 O2 -126.62(9) . . . . ?
O3 Dy1 K1 O2 124.72(8) . . . . ?
N7 Dy1 K1 O2 81.36(8) . . . . ?
N10 Dy1 K1 O2 -173.83(8) . . . . ?
N1 Dy1 K1 O2 -86.63(8) . . . . ?
N4 Dy1 K1 O2 -1.59(8) . . . . ?
O2 Dy1 K1 O3 -124.72(8) . . . . ?
O4 Dy1 K1 O3 52.8(6) . . . . ?
O1 Dy1 K1 O3 108.66(8) . . . . ?
N7 Dy1 K1 O3 -43.35(7) . . . . ?
N10 Dy1 K1 O3 61.45(7) . . . . ?
N1 Dy1 K1 O3 148.65(7) . . . . ?
N4 Dy1 K1 O3 -126.31(7) . . . . ?
O2 Dy1 K1 N6 -71.15(8) . . . 2_666 ?
O4 Dy1 K1 N6 106.3(6) . . . 2_666 ?
O1 Dy1 K1 N6 162.23(8) . . . 2_666 ?
O3 Dy1 K1 N6 53.57(7) . . . 2_666 ?
N7 Dy1 K1 N6 10.22(7) . . . 2_666 ?
N10 Dy1 K1 N6 115.02(7) . . . 2_666 ?
N1 Dy1 K1 N6 -157.78(7) . . . 2_666 ?
N4 Dy1 K1 N6 -72.74(7) . . . 2_666 ?
O2 Dy1 K1 N6 -7.68(8) . . . . ?
O4 Dy1 K1 N6 169.8(6) . . . . ?
O1 Dy1 K1 N6 -134.30(8) . . . . ?
O3 Dy1 K1 N6 117.04(7) . . . . ?
N7 Dy1 K1 N6 73.68(7) . . . . ?
N10 Dy1 K1 N6 178.49(7) . . . . ?
N1 Dy1 K1 N6 -94.31(7) . . . . ?
N4 Dy1 K1 N6 -9.27(7) . . . . ?
O2 Dy1 K1 C20 -77.82(8) . . . 2_666 ?
O4 Dy1 K1 C20 99.7(6) . . . 2_666 ?
O1 Dy1 K1 C20 155.56(8) . . . 2_666 ?
O3 Dy1 K1 C20 46.90(7) . . . 2_666 ?
N7 Dy1 K1 C20 3.54(7) . . . 2_666 ?
N10 Dy1 K1 C20 108.35(7) . . . 2_666 ?
N1 Dy1 K1 C20 -164.45(7) . . . 2_666 ?
N4 Dy1 K1 C20 -79.41(7) . . . 2_666 ?
O2 Dy1 O1 C7 115.76(18) . . . . ?
O4 Dy1 O1 C7 -33.6(2) . . . . ?
O3 Dy1 O1 C7 -160.73(18) . . . . ?
N7 Dy1 O1 C7 -163.51(16) . . . . ?
N10 Dy1 O1 C7 -74.37(17) . . . . ?
N1 Dy1 O1 C7 14.71(16) . . . . ?
N4 Dy1 O1 C7 69.05(19) . . . . ?
K1 Dy1 O1 C7 151.6(2) . . . . ?
O2 Dy1 O1 K1 -35.82(6) . . . . ?
O4 Dy1 O1 K1 174.84(7) . . . . ?
O3 Dy1 O1 K1 47.69(6) . . . . ?
N7 Dy1 O1 K1 44.91(11) . . . . ?
N10 Dy1 O1 K1 134.06(7) . . . . ?
N1 Dy1 O1 K1 -136.87(8) . . . . ?
N4 Dy1 O1 K1 -82.53(8) . . . . ?
O6 K1 O1 C7 57.6(2) . . . . ?
O5 K1 O1 C7 -13.4(2) . . . . ?
O2 K1 O1 C7 -113.9(2) . . . . ?
O3 K1 O1 C7 172.4(2) . . . . ?
N6 K1 O1 C7 -170.16(19) 2_666 . . . ?
N6 K1 O1 C7 -84.4(2) . . . . ?
C20 K1 O1 C7 170.27(19) 2_666 . . . ?
Dy1 K1 O1 C7 -145.4(2) . . . . ?
O6 K1 O1 Dy1 -156.97(10) . . . . ?
O5 K1 O1 Dy1 132.01(7) . . . . ?
O2 K1 O1 Dy1 31.57(5) . . . . ?
O3 K1 O1 Dy1 -42.20(5) . . . . ?
N6 K1 O1 Dy1 -24.73(11) 2_666 . . . ?
N6 K1 O1 Dy1 61.08(9) . . . . ?
C20 K1 O1 Dy1 -44.30(13) 2_666 . . . ?
O4 Dy1 O2 C17 -2.0(2) . . . . ?
O1 Dy1 O2 C17 -146.76(19) . . . . ?
O3 Dy1 O2 C17 139.40(19) . . . . ?
N7 Dy1 O2 C17 73.21(18) . . . . ?
N10 Dy1 O2 C17 -169.10(17) . . . . ?
N1 Dy1 O2 C17 -81.53(18) . . . . ?
N4 Dy1 O2 C17 -3.86(17) . . . . ?
K1 Dy1 O2 C17 177.7(2) . . . . ?
O4 Dy1 O2 K1 -179.69(7) . . . . ?
O1 Dy1 O2 K1 35.51(6) . . . . ?
O3 Dy1 O2 K1 -38.33(6) . . . . ?
N7 Dy1 O2 K1 -104.53(6) . . . . ?
N10 Dy1 O2 K1 13.16(17) . . . . ?
N1 Dy1 O2 K1 100.73(6) . . . . ?
N4 Dy1 O2 K1 178.41(8) . . . . ?
O6 K1 O2 C17 -5.2(4) . . . . ?
O5 K1 O2 C17 66.1(2) . . . . ?
O1 K1 O2 C17 150.4(2) . . . . ?
O3 K1 O2 C17 -143.4(2) . . . . ?
N6 K1 O2 C17 -66.5(2) 2_666 . . . ?
N6 K1 O2 C17 -5.1(2) . . . . ?
C20 K1 O2 C17 -61.6(2) 2_666 . . . ?
Dy1 K1 O2 C17 -177.2(3) . . . . ?
O6 K1 O2 Dy1 172.0(2) . . . . ?
O5 K1 O2 Dy1 -116.77(7) . . . . ?
O1 K1 O2 Dy1 -32.43(5) . . . . ?
O3 K1 O2 Dy1 33.72(5) . . . . ?
N6 K1 O2 Dy1 110.70(7) 2_666 . . . ?
N6 K1 O2 Dy1 172.09(8) . . . . ?
C20 K1 O2 Dy1 115.55(6) 2_666 . . . ?
O2 Dy1 O3 C27 -95.21(17) . . . . ?
O4 Dy1 O3 C27 52.90(19) . . . . ?
O1 Dy1 O3 C27 -176.75(18) . . . . ?
N7 Dy1 O3 C27 1.28(16) . . . . ?
N10 Dy1 O3 C27 105.54(17) . . . . ?
N1 Dy1 O3 C27 176.80(15) . . . . ?
N4 Dy1 O3 C27 -47.8(2) . . . . ?
K1 Dy1 O3 C27 -131.84(19) . . . . ?
O2 Dy1 O3 K1 36.63(5) . . . . ?
O4 Dy1 O3 K1 -175.26(6) . . . . ?
O1 Dy1 O3 K1 -44.91(5) . . . . ?
N7 Dy1 O3 K1 133.12(7) . . . . ?
N10 Dy1 O3 K1 -122.62(6) . . . . ?
N1 Dy1 O3 K1 -51.36(10) . . . . ?
N4 Dy1 O3 K1 84.00(8) . . . . ?
O6 K1 O3 C27 -67.45(19) . . . . ?
O5 K1 O3 C27 162.83(17) . . . . ?
O1 K1 O3 C27 173.54(18) . . . . ?
O2 K1 O3 C27 99.23(17) . . . . ?
N6 K1 O3 C27 6.37(17) 2_666 . . . ?
N6 K1 O3 C27 54.27(18) . . . . ?
C20 K1 O3 C27 -7.57(17) 2_666 . . . ?
Dy1 K1 O3 C27 131.76(19) . . . . ?
O6 K1 O3 Dy1 160.80(9) . . . . ?
O5 K1 O3 Dy1 31.08(13) . . . . ?
O1 K1 O3 Dy1 41.78(5) . . . . ?
O2 K1 O3 Dy1 -32.52(5) . . . . ?
N6 K1 O3 Dy1 -125.39(7) 2_666 . . . ?
N6 K1 O3 Dy1 -77.49(7) . . . . ?
C20 K1 O3 Dy1 -139.33(6) 2_666 . . . ?
O2 Dy1 O4 C37 -178.54(17) . . . . ?
O1 Dy1 O4 C37 -48.2(2) . . . . ?
O3 Dy1 O4 C37 53.9(2) . . . . ?
N7 Dy1 O4 C37 101.27(19) . . . . ?
N10 Dy1 O4 C37 -4.75(18) . . . . ?
N1 Dy1 O4 C37 -92.61(19) . . . . ?
N4 Dy1 O4 C37 -176.7(2) . . . . ?
K1 Dy1 O4 C37 4.2(7) . . . . ?
O6 K1 O5 C41 76.8(3) . . . . ?
O1 K1 O5 C41 -151.2(3) . . . . ?
O2 K1 O5 C41 -87.7(3) . . . . ?
O3 K1 O5 C41 -142.1(2) . . . . ?
N6 K1 O5 C41 6.1(3) 2_666 . . . ?
N6 K1 O5 C41 -21.5(3) . . . . ?
C20 K1 O5 C41 26.4(3) 2_666 . . . ?
Dy1 K1 O5 C41 -122.3(3) . . . . ?
O5 K1 O6 C43 -38.5(5) . . . . ?
O1 K1 O6 C43 -115.1(5) . . . . ?
O2 K1 O6 C43 35.8(7) . . . . ?
O3 K1 O6 C43 166.9(5) . . . . ?
N6 K1 O6 C43 97.2(5) 2_666 . . . ?
N6 K1 O6 C43 35.7(5) . . . . ?
C20 K1 O6 C43 96.9(6) 2_666 . . . ?
Dy1 K1 O6 C43 -157.9(5) . . . . ?
O2 Dy1 N1 C1 103.1(2) . . . . ?
O4 Dy1 N1 C1 -35.7(2) . . . . ?
O1 Dy1 N1 C1 178.8(2) . . . . ?
O3 Dy1 N1 C1 -174.54(19) . . . . ?
N7 Dy1 N1 C1 -3.8(3) . . . . ?
N10 Dy1 N1 C1 -103.7(2) . . . . ?
N4 Dy1 N1 C1 37.6(2) . . . . ?
K1 Dy1 N1 C1 149.0(2) . . . . ?
O2 Dy1 N1 C8 -87.59(16) . . . . ?
O4 Dy1 N1 C8 133.66(17) . . . . ?
O1 Dy1 N1 C8 -11.89(15) . . . . ?
O3 Dy1 N1 C8 -5.2(2) . . . . ?
N7 Dy1 N1 C8 165.52(16) . . . . ?
N10 Dy1 N1 C8 65.59(16) . . . . ?
N4 Dy1 N1 C8 -153.07(17) . . . . ?
K1 Dy1 N1 C8 -41.65(16) . . . . ?
O2 Dy1 N4 C11 177.6(2) . . . . ?
O4 Dy1 N4 C11 -1.0(2) . . . . ?
O1 Dy1 N4 C11 -131.3(2) . . . . ?
O3 Dy1 N4 C11 125.5(2) . . . . ?
N7 Dy1 N4 C11 80.4(2) . . . . ?
N10 Dy1 N4 C11 -12.3(3) . . . . ?
N1 Dy1 N4 C11 -82.1(2) . . . . ?
K1 Dy1 N4 C11 178.9(2) . . . . ?
O2 Dy1 N4 C18 3.22(15) . . . . ?
O4 Dy1 N4 C18 -175.47(17) . . . . ?
O1 Dy1 N4 C18 54.24(18) . . . . ?
O3 Dy1 N4 C18 -48.90(18) . . . . ?
N7 Dy1 N4 C18 -94.03(16) . . . . ?
N10 Dy1 N4 C18 173.26(14) . . . . ?
N1 Dy1 N4 C18 103.45(16) . . . . ?
K1 Dy1 N4 C18 4.45(17) . . . . ?
O6 K1 N6 C20 -175.0(2) . . . . ?
O5 K1 N6 C20 -100.3(2) . . . . ?
O1 K1 N6 C20 -23.2(2) . . . . ?
O2 K1 N6 C20 5.00(19) . . . . ?
O3 K1 N6 C20 47.6(2) . . . . ?
N6 K1 N6 C20 102.4(2) 2_666 . . . ?
C20 K1 N6 C20 122.78(19) 2_666 . . . ?
Dy1 K1 N6 C20 9.8(2) . . . . ?
O6 K1 N6 K1 82.53(10) . . . 2_666 ?
O5 K1 N6 K1 157.25(10) . . . 2_666 ?
O1 K1 N6 K1 -125.66(8) . . . 2_666 ?
O2 K1 N6 K1 -97.44(9) . . . 2_666 ?
O3 K1 N6 K1 -54.84(10) . . . 2_666 ?
N6 K1 N6 K1 0.0 2_666 . . 2_666 ?
C20 K1 N6 K1 20.34(7) 2_666 . . 2_666 ?
Dy1 K1 N6 K1 -92.63(8) . . . 2_666 ?
O2 Dy1 N7 C21 -102.5(2) . . . . ?
O4 Dy1 N7 C21 37.1(2) . . . . ?
O1 Dy1 N7 C21 -178.46(19) . . . . ?
O3 Dy1 N7 C21 178.6(2) . . . . ?
N10 Dy1 N7 C21 101.3(2) . . . . ?
N1 Dy1 N7 C21 5.2(3) . . . . ?
N4 Dy1 N7 C21 -36.5(2) . . . . ?
K1 Dy1 N7 C21 -147.6(2) . . . . ?
O2 Dy1 N7 C28 75.94(17) . . . . ?
O4 Dy1 N7 C28 -144.49(18) . . . . ?
O1 Dy1 N7 C28 0.0(2) . . . . ?
O3 Dy1 N7 C28 -2.93(16) . . . . ?
N10 Dy1 N7 C28 -80.25(17) . . . . ?
N1 Dy1 N7 C28 -176.38(15) . . . . ?
N4 Dy1 N7 C28 141.90(18) . . . . ?
K1 Dy1 N7 C28 30.82(17) . . . . ?
O2 Dy1 N10 C31 -7.9(3) . . . . ?
O4 Dy1 N10 C31 -178.8(2) . . . . ?
O1 Dy1 N10 C31 -30.6(2) . . . . ?
O3 Dy1 N10 C31 43.2(2) . . . . ?
N7 Dy1 N10 C31 108.1(2) . . . . ?
N1 Dy1 N10 C31 -98.4(2) . . . . ?
N4 Dy1 N10 C31 -167.20(19) . . . . ?
K1 Dy1 N10 C31 1.9(2) . . . . ?
O2 Dy1 N10 C38 175.97(15) . . . . ?
O4 Dy1 N10 C38 5.09(16) . . . . ?
O1 Dy1 N10 C38 153.34(17) . . . . ?
O3 Dy1 N10 C38 -132.87(17) . . . . ?
N7 Dy1 N10 C38 -67.98(17) . . . . ?
N1 Dy1 N10 C38 85.55(17) . . . . ?
N4 Dy1 N10 C38 16.7(2) . . . . ?
K1 Dy1 N10 C38 -174.15(15) . . . . ?
C8 N1 C1 C2 -0.1(4) . . . . ?
Dy1 N1 C1 C2 168.9(2) . . . . ?
N1 C1 C2 C3 -1.3(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C9 -177.4(3) . . . . ?
C5 N2 C4 C8 -0.6(4) . . . . ?
C5 N2 C4 C3 177.3(3) . . . . ?
C2 C3 C4 N2 -176.8(3) . . . . ?
C9 C3 C4 N2 1.3(4) . . . . ?
C2 C3 C4 C8 1.2(4) . . . . ?
C9 C3 C4 C8 179.3(3) . . . . ?
C4 N2 C5 C6 1.7(4) . . . . ?
N2 C5 C6 C7 0.1(5) . . . . ?
N2 C5 C6 C10 -179.3(3) . . . . ?
Dy1 O1 C7 C6 161.14(19) . . . . ?
K1 O1 C7 C6 -59.3(3) . . . . ?
Dy1 O1 C7 C8 -16.4(3) . . . . ?
K1 O1 C7 C8 123.1(2) . . . . ?
C5 C6 C7 O1 179.6(2) . . . . ?
C10 C6 C7 O1 -1.0(4) . . . . ?
C5 C6 C7 C8 -2.7(4) . . . . ?
C10 C6 C7 C8 176.7(2) . . . . ?
C1 N1 C8 C4 2.2(4) . . . . ?
Dy1 N1 C8 C4 -168.47(19) . . . . ?
C1 N1 C8 C7 179.6(2) . . . . ?
Dy1 N1 C8 C7 9.0(3) . . . . ?
N2 C4 C8 N1 175.2(2) . . . . ?
C3 C4 C8 N1 -2.7(4) . . . . ?
N2 C4 C8 C7 -2.2(4) . . . . ?
C3 C4 C8 C7 179.9(2) . . . . ?
O1 C7 C8 N1 3.9(3) . . . . ?
C6 C7 C8 N1 -173.9(2) . . . . ?
O1 C7 C8 C4 -178.6(2) . . . . ?
C6 C7 C8 C4 3.7(3) . . . . ?
C5 C6 C10 N3 115(22) . . . . ?
C7 C6 C10 N3 -65(22) . . . . ?
C18 N4 C11 C12 0.3(4) . . . . ?
Dy1 N4 C11 C12 -173.92(19) . . . . ?
N4 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C11 C12 C13 C19 178.3(3) . . . . ?
C15 N5 C14 C18 1.8(4) . . . . ?
C15 N5 C14 C13 -176.7(2) . . . . ?
C12 C13 C14 N5 -179.5(2) . . . . ?
C19 C13 C14 N5 1.0(4) . . . . ?
C12 C13 C14 C18 1.8(4) . . . . ?
C19 C13 C14 C18 -177.6(2) . . . . ?
C14 N5 C15 C16 -0.2(4) . . . . ?
N5 C15 C16 C17 -1.4(4) . . . . ?
N5 C15 C16 C20 175.5(3) . . . . ?
Dy1 O2 C17 C16 -174.97(18) . . . . ?
K1 O2 C17 C16 1.7(4) . . . . ?
Dy1 O2 C17 C18 4.1(3) . . . . ?
K1 O2 C17 C18 -179.23(15) . . . . ?
C15 C16 C17 O2 -179.7(2) . . . . ?
C20 C16 C17 O2 3.4(4) . . . . ?
C15 C16 C17 C18 1.2(3) . . . . ?
C20 C16 C17 C18 -175.8(2) . . . . ?
C11 N4 C18 C14 0.4(4) . . . . ?
Dy1 N4 C18 C14 175.62(19) . . . . ?
C11 N4 C18 C17 -177.8(2) . . . . ?
Dy1 N4 C18 C17 -2.6(3) . . . . ?
N5 C14 C18 N4 179.9(2) . . . . ?
C13 C14 C18 N4 -1.5(4) . . . . ?
N5 C14 C18 C17 -1.9(4) . . . . ?
C13 C14 C18 C17 176.6(2) . . . . ?
O2 C17 C18 N4 -0.5(3) . . . . ?
C16 C17 C18 N4 178.6(2) . . . . ?
O2 C17 C18 C14 -178.8(2) . . . . ?
C16 C17 C18 C14 0.3(3) . . . . ?
K1 N6 C20 C16 63(6) 2_666 . . . ?
K1 N6 C20 C16 -55(6) . . . . ?
K1 N6 C20 K1 -118.59(11) . . . 2_666 ?
C17 C16 C20 N6 50(6) . . . . ?
C15 C16 C20 N6 -127(6) . . . . ?
C17 C16 C20 K1 111.6(2) . . . 2_666 ?
C15 C16 C20 K1 -65.3(3) . . . 2_666 ?
C28 N7 C21 C22 -3.3(4) . . . . ?
Dy1 N7 C21 C22 175.1(2) . . . . ?
N7 C21 C22 C23 1.5(4) . . . . ?
C21 C22 C23 C24 2.0(4) . . . . ?
C21 C22 C23 C29 -178.9(3) . . . . ?
C25 N8 C24 C28 1.4(4) . . . . ?
C25 N8 C24 C23 -177.9(2) . . . . ?
C22 C23 C24 N8 175.8(2) . . . . ?
C29 C23 C24 N8 -3.3(4) . . . . ?
C22 C23 C24 C28 -3.5(4) . . . . ?
C29 C23 C24 C28 177.4(2) . . . . ?
C24 N8 C25 C26 -2.3(4) . . . . ?
N8 C25 C26 C27 0.5(4) . . . . ?
N8 C25 C26 C30 -179.0(3) . . . . ?
Dy1 O3 C27 C26 -178.74(18) . . . . ?
K1 O3 C27 C26 62.0(3) . . . . ?
Dy1 O3 C27 C28 0.5(3) . . . . ?
K1 O3 C27 C28 -118.8(2) . . . . ?
C25 C26 C27 O3 -178.7(2) . . . . ?
C30 C26 C27 O3 0.8(4) . . . . ?
C25 C26 C27 C28 2.1(3) . . . . ?
C30 C26 C27 C28 -178.4(2) . . . . ?
C21 N7 C28 C24 1.6(4) . . . . ?
Dy1 N7 C28 C24 -176.96(19) . . . . ?
C21 N7 C28 C27 -177.2(2) . . . . ?
Dy1 N7 C28 C27 4.2(3) . . . . ?
N8 C24 C28 N7 -177.5(2) . . . . ?
C23 C24 C28 N7 1.8(4) . . . . ?
N8 C24 C28 C27 1.2(4) . . . . ?
C23 C24 C28 C27 -179.5(2) . . . . ?
O3 C27 C28 N7 -3.3(3) . . . . ?
C26 C27 C28 N7 176.0(2) . . . . ?
O3 C27 C28 C24 177.9(2) . . . . ?
C26 C27 C28 C24 -2.8(3) . . . . ?
C27 C26 C30 N9 -148(21) . . . . ?
C25 C26 C30 N9 31(21) . . . . ?
C38 N10 C31 C32 0.7(4) . . . . ?
Dy1 N10 C31 C32 -175.28(19) . . . . ?
N10 C31 C32 C33 1.1(4) . . . . ?
C31 C32 C33 C34 -2.1(4) . . . . ?
C31 C32 C33 C39 176.8(3) . . . . ?
C35 N11 C34 C38 -1.8(4) . . . . ?
C35 N11 C34 C33 177.5(3) . . . . ?
C32 C33 C34 N11 -177.8(3) . . . . ?
C39 C33 C34 N11 3.2(4) . . . . ?
C32 C33 C34 C38 1.5(4) . . . . ?
C39 C33 C34 C38 -177.4(3) . . . . ?
C34 N11 C35 C36 1.3(5) . . . . ?
N11 C35 C36 C37 0.9(5) . . . . ?
N11 C35 C36 C40 -176.7(3) . . . . ?
Dy1 O4 C37 C36 -177.3(2) . . . . ?
Dy1 O4 C37 C38 3.9(3) . . . . ?
C35 C36 C37 O4 178.7(3) . . . . ?
C40 C36 C37 O4 -3.7(4) . . . . ?
C35 C36 C37 C38 -2.5(4) . . . . ?
C40 C36 C37 C38 175.2(3) . . . . ?
C31 N10 C38 C34 -1.3(4) . . . . ?
Dy1 N10 C38 C34 175.3(2) . . . . ?
C31 N10 C38 C37 178.2(2) . . . . ?
Dy1 N10 C38 C37 -5.3(3) . . . . ?
N11 C34 C38 N10 179.5(2) . . . . ?
C33 C34 C38 N10 0.2(4) . . . . ?
N11 C34 C38 C37 0.1(4) . . . . ?
C33 C34 C38 C37 -179.2(2) . . . . ?
O4 C37 C38 N10 1.5(4) . . . . ?
C36 C37 C38 N10 -177.4(2) . . . . ?
O4 C37 C38 C34 -179.1(2) . . . . ?
C36 C37 C38 C34 2.0(4) . . . . ?
C35 C36 C40 N12 146(9) . . . . ?
C37 C36 C40 N12 -32(9) . . . . ?
K1 O6 C43 C42 157.1(6) . . . . ?
K1 O6 C43 C44' -26.7(7) . . . . ?
K1 O6 C43 C44 -26.7(10) . . . . ?
K1 O6 C43 C42' 153.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5SA N2 0.84 2.02 2.830(3) 162.8 2_567

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_-1
_database_code_depnum_ccdc_archive 'CCDC 1446711'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H40 Dy N12 O7 Rb'
_chemical_formula_weight         1132.88

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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1604(4)
_cell_length_b                   14.3443(5)
_cell_length_c                   14.9780(4)
_cell_angle_alpha                83.549(3)
_cell_angle_beta                 68.800(3)
_cell_angle_gamma                83.086(3)
_cell_volume                     2411.43(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11739
_cell_measurement_theta_min      3.0770
_cell_measurement_theta_max      28.290

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1130
_exptl_absorpt_coefficient_mu    2.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'Ω SCAN'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22324
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         26.02
_reflns_number_total             9266
_reflns_number_gt                8046
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0476P)²+3.2706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9266
_refine_ls_number_parameters     609
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.320561(16) 0.757321(13) 0.330077(13) 0.02475(8) Uani 1 1 d . . .
Rb1 Rb 0.10743(4) 0.57338(3) 0.30393(3) 0.03482(12) Uani 1 1 d . . .
O1 O 0.1220(2) 0.7721(2) 0.3417(2) 0.0302(6) Uani 1 1 d . . .
N1 N 0.1858(3) 0.8469(3) 0.4695(3) 0.0303(8) Uani 1 1 d . . .
C1 C 0.2149(4) 0.8865(3) 0.5319(3) 0.0340(10) Uani 1 1 d . . .
H1A H 0.2966 0.8881 0.5214 0.041 Uiso 1 1 calc R . .
O2 O 0.2652(3) 0.6133(2) 0.4060(2) 0.0293(6) Uani 1 1 d . . .
N2 N -0.1401(3) 0.8926(3) 0.5756(3) 0.0369(9) Uani 1 1 d . . .
C2 C 0.1317(4) 0.9262(3) 0.6129(3) 0.0371(10) Uani 1 1 d . . .
H2B H 0.1579 0.9532 0.6560 0.044 Uiso 1 1 calc R . .
O3 O 0.3109(2) 0.68042(19) 0.20389(19) 0.0274(6) Uani 1 1 d . . .
C3 C 0.0127(4) 0.9269(3) 0.6311(3) 0.0336(10) Uani 1 1 d . . .
N3 N -0.1514(4) 0.7501(4) 0.3064(4) 0.0583(12) Uani 1 1 d . . .
N4 N 0.4134(3) 0.7012(3) 0.4589(2) 0.0302(8) Uani 1 1 d . . .
O4 O 0.4373(3) 0.8706(2) 0.3326(2) 0.0367(7) Uani 1 1 d . . .
C4 C -0.0213(4) 0.8890(3) 0.5629(3) 0.0306(9) Uani 1 1 d . . .
N5 N 0.3697(3) 0.4911(3) 0.6313(3) 0.0373(9) Uani 1 1 d . . .
C5 C -0.1652(4) 0.8587(3) 0.5087(3) 0.0380(11) Uani 1 1 d . . .
H5B H -0.2462 0.8624 0.5151 0.046 Uiso 1 1 calc R . .
O5 O -0.0516(4) 0.4860(3) 0.2435(3) 0.0715(13) Uani 1 1 d . . .
O6 O 0.2387(3) 0.4046(3) 0.2170(2) 0.0513(9) Uani 1 1 d . . .
H6A H 0.2806 0.4103 0.1585 0.077 Uiso 1 1 calc R . .
C6 C -0.0814(4) 0.8169(3) 0.4273(3) 0.0325(10) Uani 1 1 d . . .
N6 N 0.1084(4) 0.4087(3) 0.4836(3) 0.0450(10) Uani 1 1 d . . .
N7 N 0.5215(3) 0.6940(2) 0.2197(2) 0.0276(8) Uani 1 1 d . . .
C7 C 0.0398(4) 0.8095(3) 0.4128(3) 0.0260(9) Uani 1 1 d . . .
N8 N 0.6183(3) 0.6085(3) -0.0225(3) 0.0374(9) Uani 1 1 d . . .
C8 C 0.0680(4) 0.8493(3) 0.4843(3) 0.0277(9) Uani 1 1 d . . .
C9 C -0.0791(4) 0.9673(4) 0.7185(3) 0.0453(12) Uani 1 1 d . . .
H9A H -0.0399 0.9902 0.7576 0.068 Uiso 1 1 calc R . .
H9B H -0.1302 0.9184 0.7563 0.068 Uiso 1 1 calc R . .
H9C H -0.1270 1.0196 0.6987 0.068 Uiso 1 1 calc R . .
N9 N 0.2037(5) 0.6319(4) 0.0251(4) 0.0693(15) Uani 1 1 d . . .
N10 N 0.3386(3) 0.8861(3) 0.1976(2) 0.0317(8) Uani 1 1 d . . .
C10 C -0.1208(4) 0.7802(3) 0.3594(4) 0.0388(11) Uani 1 1 d . . .
C11 C 0.4843(4) 0.7438(3) 0.4882(3) 0.0354(10) Uani 1 1 d . . .
H11A H 0.5127 0.8015 0.4554 0.042 Uiso 1 1 calc R . .
N11 N 0.4726(5) 1.1127(3) 0.1487(4) 0.0620(15) Uani 1 1 d . . .
C12 C 0.5188(4) 0.7065(4) 0.5659(3) 0.0411(11) Uani 1 1 d . . .
H12A H 0.5687 0.7401 0.5846 0.049 Uiso 1 1 calc R . .
N12 N 0.6219(6) 0.9992(6) 0.4018(5) 0.106(3) Uani 1 1 d . . .
C13 C 0.4816(4) 0.6222(4) 0.6156(3) 0.0385(11) Uani 1 1 d . . .
C14 C 0.4086(4) 0.5749(3) 0.5842(3) 0.0323(10) Uani 1 1 d . . .
C15 C 0.2984(4) 0.4525(3) 0.6022(3) 0.0358(10) Uani 1 1 d . . .
H15A H 0.2709 0.3943 0.6345 0.043 Uiso 1 1 calc R . .
C16 C 0.2580(4) 0.4896(3) 0.5264(3) 0.0305(9) Uani 1 1 d . . .
C17 C 0.2972(4) 0.5741(3) 0.4755(3) 0.0287(9) Uani 1 1 d . . .
C18 C 0.3761(4) 0.6178(3) 0.5071(3) 0.0280(9) Uani 1 1 d . . .
C19 C 0.5171(5) 0.5818(5) 0.6993(4) 0.0524(14) Uani 1 1 d . . .
H19A H 0.5675 0.6242 0.7106 0.079 Uiso 1 1 calc R . .
H19B H 0.5610 0.5200 0.6851 0.079 Uiso 1 1 calc R . .
H19C H 0.4461 0.5748 0.7568 0.079 Uiso 1 1 calc R . .
C20 C 0.1762(4) 0.4439(3) 0.5023(3) 0.0334(10) Uani 1 1 d . . .
C21 C 0.6263(4) 0.6983(3) 0.2262(3) 0.0327(10) Uani 1 1 d . . .
H21A H 0.6293 0.7218 0.2820 0.039 Uiso 1 1 calc R . .
C22 C 0.7334(4) 0.6698(3) 0.1549(3) 0.0355(10) Uani 1 1 d . . .
H22A H 0.8059 0.6724 0.1646 0.043 Uiso 1 1 calc R . .
C23 C 0.7348(4) 0.6382(3) 0.0710(3) 0.0349(10) Uani 1 1 d . . .
C24 C 0.6230(4) 0.6347(3) 0.0616(3) 0.0302(9) Uani 1 1 d . . .
C25 C 0.5126(4) 0.6094(3) -0.0276(3) 0.0385(11) Uani 1 1 d . . .
H25A H 0.5091 0.5929 -0.0861 0.046 Uiso 1 1 calc R . .
C26 C 0.4041(4) 0.6324(3) 0.0453(3) 0.0299(9) Uani 1 1 d . . .
C27 C 0.4048(4) 0.6583(3) 0.1328(3) 0.0277(9) Uani 1 1 d . . .
C28 C 0.5203(4) 0.6613(3) 0.1382(3) 0.0266(9) Uani 1 1 d . . .
C29 C 0.8475(4) 0.6114(4) -0.0079(4) 0.0508(14) Uani 1 1 d . . .
H29A H 0.9148 0.6187 0.0113 0.076 Uiso 1 1 calc R . .
H29B H 0.8529 0.6523 -0.0661 0.076 Uiso 1 1 calc R . .
H29C H 0.8489 0.5457 -0.0208 0.076 Uiso 1 1 calc R . .
C30 C 0.2939(5) 0.6308(4) 0.0327(3) 0.0432(12) Uani 1 1 d . . .
C31 C 0.2927(4) 0.8932(3) 0.1299(3) 0.0372(11) Uani 1 1 d . . .
H31A H 0.2513 0.8432 0.1246 0.045 Uiso 1 1 calc R . .
C32 C 0.3035(5) 0.9743(4) 0.0643(3) 0.0477(13) Uani 1 1 d . . .
H32A H 0.2709 0.9767 0.0152 0.057 Uiso 1 1 calc R . .
C33 C 0.3594(5) 1.0482(4) 0.0702(4) 0.0503(14) Uani 1 1 d . . .
C34 C 0.4116(4) 1.0405(3) 0.1411(4) 0.0457(13) Uani 1 1 d . . .
C35 C 0.5197(6) 1.0986(4) 0.2156(5) 0.0667(19) Uani 1 1 d . . .
H35A H 0.5627 1.1475 0.2209 0.080 Uiso 1 1 calc R . .
C36 C 0.5135(5) 1.0198(4) 0.2798(4) 0.0536(15) Uani 1 1 d . . .
C37 C 0.4492(4) 0.9456(3) 0.2766(3) 0.0363(11) Uani 1 1 d . . .
C38 C 0.3986(4) 0.9578(3) 0.2031(3) 0.0348(10) Uani 1 1 d . . .
C39 C 0.3677(6) 1.1365(4) 0.0038(4) 0.070(2) Uani 1 1 d . . .
H39A H 0.3273 1.1301 -0.0410 0.104 Uiso 1 1 calc R . .
H39B H 0.4511 1.1460 -0.0325 0.104 Uiso 1 1 calc R . .
H39C H 0.3300 1.1907 0.0416 0.104 Uiso 1 1 calc R . .
C40 C 0.5732(6) 1.0104(5) 0.3480(5) 0.0676(18) Uani 1 1 d . . .
C41 C -0.0737(7) 0.3326(5) 0.3123(5) 0.090(3) Uani 1 1 d . . .
H41A H -0.0306 0.3515 0.3505 0.135 Uiso 1 1 calc R . .
H41B H -0.0285 0.2794 0.2755 0.135 Uiso 1 1 calc R . .
H41C H -0.1513 0.3137 0.3552 0.135 Uiso 1 1 calc R . .
C42 C -0.0895(4) 0.4115(4) 0.2465(4) 0.0459(12) Uani 1 1 d . . .
C43 C -0.1526(6) 0.3990(6) 0.1806(5) 0.076(2) Uani 1 1 d . . .
H43A H -0.1559 0.4578 0.1410 0.114 Uiso 1 1 calc R . .
H43B H -0.2333 0.3828 0.2184 0.114 Uiso 1 1 calc R . .
H43C H -0.1103 0.3484 0.1391 0.114 Uiso 1 1 calc R . .
C44 C 0.2429(5) 0.3086(4) 0.2505(4) 0.0590(15) Uani 1 1 d . . .
H44A H 0.2988 0.2716 0.1992 0.089 Uiso 1 1 calc R . .
H44B H 0.1640 0.2863 0.2697 0.089 Uiso 1 1 calc R . .
H44C H 0.2689 0.3013 0.3059 0.089 Uiso 1 1 calc R . .
O1S O 1.014(2) 0.8601(18) 0.0575(13) 0.239(7) Uiso 0.581(10) 1 d PD A 1
C1S C 1.0330(14) 0.8522(10) -0.0362(12) 0.125(6) Uiso 0.581(10) 1 d PD A 1
C2S C 1.1529(12) 0.8613(11) -0.1048(11) 0.107(5) Uiso 0.581(10) 1 d PD A 1
H10B H 1.1524 0.8640 -0.1703 0.160 Uiso 0.581(10) 1 calc PR A 1
H10C H 1.2051 0.8069 -0.0946 0.160 Uiso 0.581(10) 1 calc PR A 1
H10D H 1.1817 0.9191 -0.0956 0.160 Uiso 0.581(10) 1 calc PR A 1
C3S C 0.9472(14) 0.8303(14) -0.0712(13) 0.135(7) Uiso 0.581(10) 1 d PD A 1
H10E H 0.9779 0.8375 -0.1415 0.202 Uiso 0.581(10) 1 calc PR A 1
H10F H 0.8754 0.8729 -0.0466 0.202 Uiso 0.581(10) 1 calc PR A 1
H10G H 0.9283 0.7651 -0.0498 0.202 Uiso 0.581(10) 1 calc PR A 1
O1S' O 0.999(3) 0.826(2) 0.0751(17) 0.239(7) Uiso 0.419(10) 1 d PD A 2
C4S C 0.925(2) 0.8900(17) 0.0642(15) 0.165(13) Uiso 0.419(10) 1 d PD A 2
C5S C 0.9246(16) 0.9083(13) -0.0312(11) 0.084(6) Uiso 0.419(10) 1 d PD A 2
H10H H 0.9923 0.8721 -0.0750 0.126 Uiso 0.419(10) 1 calc PR A 2
H10I H 0.9305 0.9757 -0.0503 0.126 Uiso 0.419(10) 1 calc PR A 2
H10J H 0.8510 0.8898 -0.0339 0.126 Uiso 0.419(10) 1 calc PR A 2
C6S C 0.846(2) 0.939(2) 0.1488(15) 0.162(12) Uiso 0.419(10) 1 d PD A 2
H10K H 0.8727 0.9206 0.2030 0.243 Uiso 0.419(10) 1 calc PR A 2
H10L H 0.7648 0.9214 0.1657 0.243 Uiso 0.419(10) 1 calc PR A 2
H10M H 0.8471 1.0071 0.1339 0.243 Uiso 0.419(10) 1 calc PR 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
Dy1 O4 2.295(3) . ?
Dy1 O2 2.295(3) . ?
Dy1 O3 2.337(3) . ?
Dy1 O1 2.343(3) . ?
Dy1 N1 2.514(3) . ?
Dy1 N10 2.522(4) . ?
Dy1 N7 2.531(3) . ?
Dy1 N4 2.580(4) . ?
Dy1 Rb1 4.0553(5) . ?
Rb1 O5 2.870(4) . ?
Rb1 O6 2.895(3) . ?
Rb1 O3 2.905(3) . ?
Rb1 O2 2.988(3) . ?
Rb1 O1 3.005(3) . ?
Rb1 N6 3.325(4) 2_566 ?
Rb1 N6 3.378(4) . ?
Rb1 C20 3.628(4) . ?
Rb1 C20 3.631(4) 2_566 ?
O1 C7 1.285(5) . ?
N1 C1 1.316(6) . ?
N1 C8 1.364(5) . ?
C1 C2 1.396(6) . ?
C1 H1A 0.9500 . ?
O2 C17 1.288(5) . ?
N2 C5 1.304(6) . ?
N2 C4 1.383(6) . ?
C2 C3 1.372(7) . ?
C2 H2B 0.9500 . ?
O3 C27 1.284(5) . ?
C3 C4 1.412(6) . ?
C3 C9 1.501(6) . ?
N3 C10 1.134(6) . ?
N4 C11 1.330(6) . ?
N4 C18 1.364(6) . ?
O4 C37 1.276(6) . ?
C4 C8 1.403(6) . ?
N5 C15 1.301(6) . ?
N5 C14 1.368(6) . ?
C5 C6 1.416(6) . ?
C5 H5B 0.9500 . ?
O5 C42 1.204(6) . ?
O6 C44 1.413(7) . ?
O6 H6A 0.8400 . ?
C6 C7 1.402(6) . ?
C6 C10 1.440(7) . ?
N6 C20 1.145(6) . ?
N6 Rb1 3.325(4) 2_566 ?
N7 C21 1.322(5) . ?
N7 C28 1.363(5) . ?
C7 C8 1.429(6) . ?
N8 C25 1.314(6) . ?
N8 C24 1.376(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N9 C30 1.143(7) . ?
N10 C31 1.313(6) . ?
N10 C38 1.356(6) . ?
C11 C12 1.405(6) . ?
C11 H11A 0.9500 . ?
N11 C35 1.309(9) . ?
N11 C34 1.381(8) . ?
C12 C13 1.382(7) . ?
C12 H12A 0.9500 . ?
N12 C40 1.148(9) . ?
C13 C14 1.411(7) . ?
C13 C19 1.503(6) . ?
C14 C18 1.407(6) . ?
C15 C16 1.420(6) . ?
C15 H15A 0.9500 . ?
C16 C17 1.395(6) . ?
C16 C20 1.421(7) . ?
C17 C18 1.441(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Rb1 3.631(4) 2_566 ?
C21 C22 1.402(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.423(6) . ?
C23 C29 1.492(6) . ?
C24 C28 1.404(6) . ?
C25 C26 1.406(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.405(6) . ?
C26 C30 1.422(7) . ?
C27 C28 1.441(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.422(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.353(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.409(9) . ?
C33 C39 1.510(7) . ?
C34 C38 1.411(7) . ?
C35 C36 1.390(9) . ?
C35 H35A 0.9500 . ?
C36 C37 1.410(7) . ?
C36 C40 1.439(10) . ?
C37 C38 1.428(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.457(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.489(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1S C1S 1.355(16) . ?
C1S C3S 1.404(15) . ?
C1S C2S 1.460(15) . ?
C2S H10B 0.9800 . ?
C2S H10C 0.9800 . ?
C2S H10D 0.9800 . ?
C3S H10E 0.9800 . ?
C3S H10F 0.9800 . ?
C3S H10G 0.9800 . ?
O1S' C4S 1.247(17) . ?
C4S C5S 1.425(16) . ?
C4S C6S 1.476(16) . ?
C5S H10H 0.9800 . ?
C5S H10I 0.9800 . ?
C5S H10J 0.9800 . ?
C6S H10K 0.9800 . ?
C6S H10L 0.9800 . ?
C6S H10M 0.9800 . ?

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
O4 Dy1 O2 139.11(11) . . ?
O4 Dy1 O3 131.67(10) . . ?
O2 Dy1 O3 78.84(10) . . ?
O4 Dy1 O1 129.57(11) . . ?
O2 Dy1 O1 80.15(10) . . ?
O3 Dy1 O1 72.81(9) . . ?
O4 Dy1 N1 78.23(11) . . ?
O2 Dy1 N1 93.74(11) . . ?
O3 Dy1 N1 139.55(10) . . ?
O1 Dy1 N1 66.74(10) . . ?
O4 Dy1 N10 67.36(12) . . ?
O2 Dy1 N10 152.98(11) . . ?
O3 Dy1 N10 76.07(11) . . ?
O1 Dy1 N10 82.98(11) . . ?
N1 Dy1 N10 98.81(11) . . ?
O4 Dy1 N7 78.78(11) . . ?
O2 Dy1 N7 95.00(11) . . ?
O3 Dy1 N7 66.88(10) . . ?
O1 Dy1 N7 139.55(10) . . ?
N1 Dy1 N7 153.46(11) . . ?
N10 Dy1 N7 84.33(11) . . ?
O4 Dy1 N4 72.23(12) . . ?
O2 Dy1 N4 66.87(11) . . ?
O3 Dy1 N4 130.97(10) . . ?
O1 Dy1 N4 129.98(10) . . ?
N1 Dy1 N4 78.63(11) . . ?
N10 Dy1 N4 139.09(12) . . ?
N7 Dy1 N4 81.88(11) . . ?
O4 Dy1 Rb1 174.27(8) . . ?
O2 Dy1 Rb1 46.62(7) . . ?
O3 Dy1 Rb1 44.72(7) . . ?
O1 Dy1 Rb1 47.22(7) . . ?
N1 Dy1 Rb1 102.69(8) . . ?
N10 Dy1 Rb1 106.92(9) . . ?
N7 Dy1 Rb1 101.52(8) . . ?
N4 Dy1 Rb1 113.50(8) . . ?
O5 Rb1 O6 74.17(12) . . ?
O5 Rb1 O3 133.99(11) . . ?
O6 Rb1 O3 90.63(9) . . ?
O5 Rb1 O2 163.13(12) . . ?
O6 Rb1 O2 98.53(10) . . ?
O3 Rb1 O2 59.88(8) . . ?
O5 Rb1 O1 133.52(11) . . ?
O6 Rb1 O1 145.71(10) . . ?
O3 Rb1 O1 56.05(8) . . ?
O2 Rb1 O1 59.77(8) . . ?
O5 Rb1 N6 87.78(12) . 2_566 ?
O6 Rb1 N6 128.31(10) . 2_566 ?
O3 Rb1 N6 132.29(9) . 2_566 ?
O2 Rb1 N6 85.05(10) . 2_566 ?
O1 Rb1 N6 79.20(9) . 2_566 ?
O5 Rb1 N6 95.78(13) . . ?
O6 Rb1 N6 72.51(10) . . ?
O3 Rb1 N6 121.10(10) . . ?
O2 Rb1 N6 67.38(9) . . ?
O1 Rb1 N6 115.49(9) . . ?
N6 Rb1 N6 61.46(13) 2_566 . ?
O5 Rb1 C20 114.13(13) . . ?
O6 Rb1 C20 78.20(10) . . ?
O3 Rb1 C20 104.30(9) . . ?
O2 Rb1 C20 49.02(9) . . ?
O1 Rb1 C20 100.70(9) . . ?
N6 Rb1 C20 65.72(10) 2_566 . ?
N6 Rb1 C20 18.38(10) . . ?
O5 Rb1 C20 69.50(12) . 2_566 ?
O6 Rb1 C20 119.51(10) . 2_566 ?
O3 Rb1 C20 148.21(9) . 2_566 ?
O2 Rb1 C20 102.61(10) . 2_566 ?
O1 Rb1 C20 92.48(9) . 2_566 ?
N6 Rb1 C20 18.28(10) 2_566 2_566 ?
N6 Rb1 C20 65.18(10) . 2_566 ?
C20 Rb1 C20 74.91(12) . 2_566 ?
O5 Rb1 Dy1 162.93(10) . . ?
O6 Rb1 Dy1 112.53(8) . . ?
O3 Rb1 Dy1 34.49(5) . . ?
O2 Rb1 Dy1 33.94(5) . . ?
O1 Rb1 Dy1 34.91(5) . . ?
N6 Rb1 Dy1 98.82(8) 2_566 . ?
N6 Rb1 Dy1 101.20(8) . . ?
C20 Rb1 Dy1 82.89(8) . . ?
C20 Rb1 Dy1 116.41(8) 2_566 . ?
C7 O1 Dy1 121.5(3) . . ?
C7 O1 Rb1 118.8(2) . . ?
Dy1 O1 Rb1 97.86(9) . . ?
C1 N1 C8 117.0(4) . . ?
C1 N1 Dy1 127.8(3) . . ?
C8 N1 Dy1 115.1(3) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C17 O2 Dy1 123.3(3) . . ?
C17 O2 Rb1 137.1(3) . . ?
Dy1 O2 Rb1 99.44(9) . . ?
C5 N2 C4 116.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2B 119.5 . . ?
C1 C2 H2B 119.5 . . ?
C27 O3 Dy1 120.9(3) . . ?
C27 O3 Rb1 129.1(2) . . ?
Dy1 O3 Rb1 100.79(9) . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 C9 122.3(4) . . ?
C4 C3 C9 120.6(4) . . ?
C11 N4 C18 116.9(4) . . ?
C11 N4 Dy1 129.9(3) . . ?
C18 N4 Dy1 113.1(3) . . ?
C37 O4 Dy1 122.1(3) . . ?
N2 C4 C8 122.7(4) . . ?
N2 C4 C3 119.2(4) . . ?
C8 C4 C3 118.1(4) . . ?
C15 N5 C14 116.5(4) . . ?
N2 C5 C6 125.2(4) . . ?
N2 C5 H5B 117.4 . . ?
C6 C5 H5B 117.4 . . ?
C42 O5 Rb1 142.2(4) . . ?
C44 O6 Rb1 133.5(3) . . ?
C44 O6 H6A 109.5 . . ?
Rb1 O6 H6A 116.9 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 C10 119.6(4) . . ?
C5 C6 C10 119.8(4) . . ?
C20 N6 Rb1 96.1(3) . 2_566 ?
C20 N6 Rb1 93.2(3) . . ?
Rb1 N6 Rb1 118.54(13) 2_566 . ?
C21 N7 C28 116.9(4) . . ?
C21 N7 Dy1 128.5(3) . . ?
C28 N7 Dy1 114.2(3) . . ?
O1 C7 C6 125.0(4) . . ?
O1 C7 C8 120.7(4) . . ?
C6 C7 C8 114.4(4) . . ?
C25 N8 C24 116.7(4) . . ?
N1 C8 C4 123.5(4) . . ?
N1 C8 C7 115.5(4) . . ?
C4 C8 C7 121.0(4) . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C31 N10 C38 118.4(4) . . ?
C31 N10 Dy1 128.1(3) . . ?
C38 N10 Dy1 113.3(3) . . ?
N3 C10 C6 179.0(5) . . ?
N4 C11 C12 122.5(5) . . ?
N4 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C35 N11 C34 115.9(5) . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C12 C13 C14 116.9(4) . . ?
C12 C13 C19 122.0(5) . . ?
C14 C13 C19 121.1(5) . . ?
N5 C14 C18 122.8(4) . . ?
N5 C14 C13 118.9(4) . . ?
C18 C14 C13 118.3(4) . . ?
N5 C15 C16 125.8(4) . . ?
N5 C15 H15A 117.1 . . ?
C16 C15 H15A 117.1 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 C20 118.8(4) . . ?
C15 C16 C20 121.6(4) . . ?
O2 C17 C16 124.0(4) . . ?
O2 C17 C18 120.8(4) . . ?
C16 C17 C18 115.3(4) . . ?
N4 C18 C14 124.0(4) . . ?
N4 C18 C17 115.8(4) . . ?
C14 C18 C17 120.1(4) . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 C16 178.5(5) . . ?
N6 C20 Rb1 68.4(3) . . ?
C16 C20 Rb1 111.1(3) . . ?
N6 C20 Rb1 65.6(3) . 2_566 ?
C16 C20 Rb1 113.5(3) . 2_566 ?
Rb1 C20 Rb1 105.09(12) . 2_566 ?
N7 C21 C22 123.4(4) . . ?
N7 C21 H21A 118.3 . . ?
C22 C21 H21A 118.3 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C22 C23 C24 116.7(4) . . ?
C22 C23 C29 122.1(4) . . ?
C24 C23 C29 121.2(4) . . ?
N8 C24 C28 121.9(4) . . ?
N8 C24 C23 119.7(4) . . ?
C28 C24 C23 118.4(4) . . ?
N8 C25 C26 126.2(4) . . ?
N8 C25 H25A 116.9 . . ?
C26 C25 H25A 116.9 . . ?
C25 C26 C27 119.0(4) . . ?
C25 C26 C30 121.8(4) . . ?
C27 C26 C30 119.2(4) . . ?
O3 C27 C26 123.8(4) . . ?
O3 C27 C28 120.6(4) . . ?
C26 C27 C28 115.5(4) . . ?
N7 C28 C24 123.6(4) . . ?
N7 C28 C27 115.6(4) . . ?
C24 C28 C27 120.7(4) . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N9 C30 C26 177.5(5) . . ?
N10 C31 C32 121.3(5) . . ?
N10 C31 H31A 119.3 . . ?
C32 C31 H31A 119.3 . . ?
C33 C32 C31 121.5(5) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C32 C33 C34 117.8(5) . . ?
C32 C33 C39 122.3(6) . . ?
C34 C33 C39 119.9(6) . . ?
N11 C34 C33 120.3(5) . . ?
N11 C34 C38 121.9(6) . . ?
C33 C34 C38 117.8(5) . . ?
N11 C35 C36 127.1(6) . . ?
N11 C35 H35A 116.5 . . ?
C36 C35 H35A 116.5 . . ?
C35 C36 C37 119.0(6) . . ?
C35 C36 C40 122.1(5) . . ?
C37 C36 C40 118.9(5) . . ?
O4 C37 C36 124.0(5) . . ?
O4 C37 C38 120.5(4) . . ?
C36 C37 C38 115.4(5) . . ?
N10 C38 C34 123.1(5) . . ?
N10 C38 C37 116.2(4) . . ?
C34 C38 C37 120.6(5) . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N12 C40 C36 177.2(8) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C42 C41 121.6(6) . . ?
O5 C42 C43 119.3(6) . . ?
C41 C42 C43 119.1(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1S C1S C3S 124.7(19) . . ?
O1S C1S C2S 117.4(15) . . ?
C3S C1S C2S 117.8(14) . . ?
C1S C2S H10B 109.5 . . ?
C1S C2S H10C 109.5 . . ?
H10B C2S H10C 109.5 . . ?
C1S C2S H10D 109.5 . . ?
H10B C2S H10D 109.5 . . ?
H10C C2S H10D 109.5 . . ?
C1S C3S H10E 109.5 . . ?
C1S C3S H10F 109.5 . . ?
H10E C3S H10F 109.5 . . ?
C1S C3S H10G 109.5 . . ?
H10E C3S H10G 109.5 . . ?
H10F C3S H10G 109.5 . . ?
O1S' C4S C5S 115.3(16) . . ?
O1S' C4S C6S 118.8(17) . . ?
C5S C4S C6S 126.0(17) . . ?
C4S C5S H10H 109.5 . . ?
C4S C5S H10I 109.5 . . ?
H10H C5S H10I 109.5 . . ?
C4S C5S H10J 109.5 . . ?
H10H C5S H10J 109.5 . . ?
H10I C5S H10J 109.5 . . ?
C4S C6S H10K 109.5 . . ?
C4S C6S H10L 109.5 . . ?
H10K C6S H10L 109.5 . . ?
C4S C6S H10M 109.5 . . ?
H10K C6S H10M 109.5 . . ?
H10L C6S H10M 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A N8 0.84 1.99 2.816(5) 166.6 2_665

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.443
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_cs
_database_code_depnum_ccdc_archive 'CCDC 1446712'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H40 Cs Dy N12 O7'
_chemical_formula_weight         1180.32

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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           TRICLINIC
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1005(5)
_cell_length_b                   14.5976(6)
_cell_length_c                   14.9807(6)
_cell_angle_alpha                82.535(4)
_cell_angle_beta                 69.080(4)
_cell_angle_gamma                81.967(3)
_cell_volume                     2438.30(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    12192
_cell_measurement_theta_min      3.0650
_cell_measurement_theta_max      28.9190

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1166
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.68797
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '/W SCAN'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         28976
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28101
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         27.48
_reflns_number_total             10779
_reflns_number_gt                8791
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+3.3507P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10779
_refine_ls_number_parameters     608
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0954
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.677682(15) 0.739974(13) 0.168759(12) 0.02159(6) Uani 1 1 d . . .
Cs1 Cs 0.90158(2) 0.924015(18) 0.202986(18) 0.03121(8) Uani 1 1 d . . .
O1 O 0.8771(2) 0.72231(19) 0.15826(19) 0.0262(6) Uani 1 1 d . . .
N1 N 0.8131(3) 0.6504(2) 0.0305(2) 0.0274(7) Uani 1 1 d . . .
C1 C 0.7841(4) 0.6116(3) -0.0316(3) 0.0346(10) Uani 1 1 d . . .
H1A H 0.7021 0.6098 -0.0208 0.042 Uiso 1 1 calc R . .
O2 O 0.7318(2) 0.88260(19) 0.09370(18) 0.0265(6) Uani 1 1 d . . .
N2 N 1.1396(3) 0.6079(3) -0.0770(3) 0.0344(8) Uani 1 1 d . . .
C2 C 0.8673(4) 0.5733(3) -0.1122(3) 0.0341(10) Uani 1 1 d . . .
H2B H 0.8409 0.5466 -0.1546 0.041 Uiso 1 1 calc R . .
O3 O 0.6870(2) 0.81218(19) 0.29576(18) 0.0250(6) Uani 1 1 d . . .
N3 N 1.1536(4) 0.7508(3) 0.1877(3) 0.0486(11) Uani 1 1 d . . .
C3 C 0.9866(4) 0.5734(3) -0.1311(3) 0.0311(9) Uani 1 1 d . . .
O4 O 0.5607(2) 0.6308(2) 0.1645(2) 0.0313(7) Uani 1 1 d . . .
N4 N 0.5850(3) 0.7992(2) 0.0379(2) 0.0264(7) Uani 1 1 d . . .
C4 C 1.0215(3) 0.6106(3) -0.0634(3) 0.0262(9) Uani 1 1 d . . .
O5 O 1.0660(3) 1.0199(3) 0.2687(3) 0.0670(12) Uani 1 1 d . . .
N5 N 0.6277(3) 1.0088(3) -0.1333(3) 0.0361(9) Uani 1 1 d . . .
C5 C 1.1658(4) 0.6424(3) -0.0114(3) 0.0348(10) Uani 1 1 d . . .
H5B H 1.2476 0.6404 -0.0194 0.042 Uiso 1 1 calc R . .
O6 O 0.7627(3) 1.1025(3) 0.2879(2) 0.0498(9) Uani 1 1 d . . .
H6A H 0.7397 1.0980 0.3481 0.075 Uiso 1 1 calc R . .
N6 N 0.8787(4) 1.0892(3) 0.0235(3) 0.0424(10) Uani 1 1 d . . .
C6 C 1.0823(3) 0.6824(3) 0.0701(3) 0.0286(9) Uani 1 1 d . . .
N7 N 0.4751(3) 0.8016(2) 0.2797(2) 0.0243(7) Uani 1 1 d . . .
C7 C 0.9598(3) 0.6876(3) 0.0870(3) 0.0241(8) Uani 1 1 d . . .
N8 N 0.3790(3) 0.8931(3) 0.5174(2) 0.0342(8) Uani 1 1 d . . .
C8 C 0.9311(3) 0.6487(3) 0.0155(3) 0.0242(8) Uani 1 1 d . . .
N9 N 0.7967(4) 0.8682(4) 0.4686(4) 0.0617(13) Uani 1 1 d . . .
C9 C 1.0783(4) 0.5346(4) -0.2186(3) 0.0429(12) Uani 1 1 d . . .
H9B H 1.0387 0.5123 -0.2571 0.064 Uiso 1 1 calc R . .
H9C H 1.1282 0.4829 -0.1990 0.064 Uiso 1 1 calc R . .
H9D H 1.1280 0.5832 -0.2567 0.064 Uiso 1 1 calc R . .
N10 N 0.6596(3) 0.6105(2) 0.3007(2) 0.0273(7) Uani 1 1 d . . .
C10 C 1.1225(4) 0.7195(3) 0.1360(3) 0.0335(10) Uani 1 1 d . . .
N11 N 0.5218(4) 0.3901(3) 0.3487(4) 0.0564(13) Uani 1 1 d . . .
C11 C 0.5146(4) 0.7588(3) 0.0077(3) 0.0334(10) Uani 1 1 d . . .
H11B H 0.4870 0.7015 0.0398 0.040 Uiso 1 1 calc R . .
N12 N 0.3736(5) 0.5113(5) 0.0934(5) 0.093(2) Uani 1 1 d . . .
C12 C 0.4793(4) 0.7978(3) -0.0704(3) 0.0371(11) Uani 1 1 d . . .
H12A H 0.4295 0.7659 -0.0897 0.045 Uiso 1 1 calc R . .
C13 C 0.5156(4) 0.8809(3) -0.1189(3) 0.0338(10) Uani 1 1 d . . .
C14 C 0.5899(4) 0.9252(3) -0.0868(3) 0.0287(9) Uani 1 1 d . . .
C15 C 0.6973(4) 1.0460(3) -0.1023(3) 0.0363(10) Uani 1 1 d . . .
H15A H 0.7238 1.1039 -0.1336 0.044 Uiso 1 1 calc R . .
C16 C 0.7369(4) 1.0077(3) -0.0261(3) 0.0295(9) Uani 1 1 d . . .
C17 C 0.6996(3) 0.9225(3) 0.0239(3) 0.0256(8) Uani 1 1 d . . .
C18 C 0.6217(3) 0.8814(3) -0.0091(3) 0.0256(8) Uani 1 1 d . . .
C19 C 0.4792(5) 0.9243(4) -0.2022(4) 0.0498(13) Uani 1 1 d . . .
H19A H 0.4283 0.8842 -0.2143 0.075 Uiso 1 1 calc R . .
H19B H 0.5502 0.9316 -0.2594 0.075 Uiso 1 1 calc R . .
H19C H 0.4352 0.9853 -0.1872 0.075 Uiso 1 1 calc R . .
C20 C 0.8149(4) 1.0535(3) 0.0013(3) 0.0319(10) Uani 1 1 d . . .
C21 C 0.3696(3) 0.7987(3) 0.2729(3) 0.0286(9) Uani 1 1 d . . .
H21A H 0.3660 0.7741 0.2184 0.034 Uiso 1 1 calc R . .
C22 C 0.2631(4) 0.8303(3) 0.3424(3) 0.0336(10) Uani 1 1 d . . .
H22A H 0.1900 0.8288 0.3328 0.040 Uiso 1 1 calc R . .
C23 C 0.2626(4) 0.8631(3) 0.4236(3) 0.0313(9) Uani 1 1 d . . .
C24 C 0.3745(4) 0.8649(3) 0.4342(3) 0.0277(9) Uani 1 1 d . . .
C25 C 0.4846(4) 0.8915(3) 0.5224(3) 0.0359(10) Uani 1 1 d . . .
H25A H 0.4888 0.9093 0.5798 0.043 Uiso 1 1 calc R . .
C26 C 0.5931(4) 0.8659(3) 0.4505(3) 0.0293(9) Uani 1 1 d . . .
C27 C 0.5929(3) 0.8369(3) 0.3650(3) 0.0233(8) Uani 1 1 d . . .
C28 C 0.4772(3) 0.8361(3) 0.3593(3) 0.0219(8) Uani 1 1 d . . .
C29 C 0.1486(4) 0.8939(4) 0.5014(4) 0.0514(14) Uani 1 1 d . . .
H29A H 0.0807 0.8872 0.4825 0.077 Uiso 1 1 calc R . .
H29B H 0.1486 0.9591 0.5108 0.077 Uiso 1 1 calc R . .
H29C H 0.1426 0.8555 0.5613 0.077 Uiso 1 1 calc R . .
C30 C 0.7056(4) 0.8677(4) 0.4624(3) 0.0411(11) Uani 1 1 d . . .
C31 C 0.7046(4) 0.6004(3) 0.3689(3) 0.0366(10) Uani 1 1 d . . .
H31A H 0.7457 0.6487 0.3752 0.044 Uiso 1 1 calc R . .
C32 C 0.6943(4) 0.5196(4) 0.4343(3) 0.0448(12) Uani 1 1 d . . .
H32A H 0.7283 0.5153 0.4830 0.054 Uiso 1 1 calc R . .
C33 C 0.6368(4) 0.4486(3) 0.4284(3) 0.0433(13) Uani 1 1 d . . .
C34 C 0.5841(4) 0.4595(3) 0.3565(4) 0.0410(12) Uani 1 1 d . . .
C35 C 0.4736(5) 0.4064(4) 0.2818(5) 0.0586(16) Uani 1 1 d . . .
H35A H 0.4286 0.3600 0.2770 0.070 Uiso 1 1 calc R . .
C36 C 0.4819(4) 0.4851(4) 0.2171(4) 0.0461(13) Uani 1 1 d . . .
C37 C 0.5473(3) 0.5568(3) 0.2201(3) 0.0310(9) Uani 1 1 d . . .
C38 C 0.5980(4) 0.5416(3) 0.2946(3) 0.0330(10) Uani 1 1 d . . .
C39 C 0.6284(5) 0.3615(4) 0.4935(4) 0.0645(18) Uani 1 1 d . . .
H39A H 0.6695 0.3656 0.5384 0.097 Uiso 1 1 calc R . .
H39B H 0.6657 0.3085 0.4555 0.097 Uiso 1 1 calc R . .
H39C H 0.5446 0.3532 0.5295 0.097 Uiso 1 1 calc R . .
C40 C 0.4223(5) 0.4965(4) 0.1479(5) 0.0594(16) Uani 1 1 d . . .
C41 C 1.0707(6) 1.1680(5) 0.1894(6) 0.086(2) Uani 1 1 d . . .
H41A H 1.0257 1.1426 0.1571 0.129 Uiso 1 1 calc R . .
H41B H 1.1446 1.1884 0.1418 0.129 Uiso 1 1 calc R . .
H41C H 1.0229 1.2211 0.2234 0.129 Uiso 1 1 calc R . .
C42 C 1.0990(4) 1.0964(4) 0.2582(4) 0.0447(12) Uani 1 1 d . . .
C43 C 1.1670(6) 1.1179(6) 0.3161(5) 0.085(2) Uani 1 1 d . . .
H43A H 1.1779 1.0630 0.3584 0.128 Uiso 1 1 calc R . .
H43B H 1.1234 1.1693 0.3547 0.128 Uiso 1 1 calc R . .
H43C H 1.2449 1.1358 0.2734 0.128 Uiso 1 1 calc R . .
C44 C 0.7519(5) 1.1971(4) 0.2534(4) 0.0604(15) Uani 1 1 d . . .
H44A H 0.6974 1.2331 0.3054 0.091 Uiso 1 1 calc R . .
H44B H 0.7207 1.2031 0.2007 0.091 Uiso 1 1 calc R . .
H44C H 0.8302 1.2206 0.2303 0.091 Uiso 1 1 calc R . .
O1S O 0.9842(14) 0.6626(13) 0.4221(11) 0.153(4) Uiso 0.50 1 d PD A 1
C1S C 1.0741(15) 0.5971(12) 0.5287(10) 0.098(5) Uiso 0.50 1 d PD A 1
H1SA H 1.0116 0.6366 0.5727 0.148 Uiso 0.50 1 calc PR A 1
H1SB H 1.1522 0.6124 0.5247 0.148 Uiso 0.50 1 calc PR A 1
H1SC H 1.0656 0.5318 0.5524 0.148 Uiso 0.50 1 calc PR A 1
C3S C 1.157(2) 0.5654(18) 0.3512(14) 0.184(11) Uiso 0.50 1 d PD A 1
H3SA H 1.1358 0.5832 0.2934 0.276 Uiso 0.50 1 calc PR A 1
H3SB H 1.1589 0.4979 0.3655 0.276 Uiso 0.50 1 calc PR A 1
H3SC H 1.2350 0.5849 0.3406 0.276 Uiso 0.50 1 calc PR A 1
C2S C 1.0639(17) 0.6126(13) 0.4355(13) 0.157(9) Uiso 0.50 1 d PD A 1
O1S' O 0.8544(13) 0.6357(11) 0.5946(11) 0.153(4) Uiso 0.50 1 d PD B 2
C2S' C 0.9671(15) 0.6418(12) 0.5305(12) 0.115(6) Uiso 0.50 1 d PD B 2
C1S' C 1.0442(15) 0.6711(15) 0.5708(15) 0.132(7) Uiso 0.50 1 d PD B 2
H1SD H 1.0027 0.6761 0.6396 0.199 Uiso 0.50 1 calc PR B 2
H1SE H 1.0691 0.7318 0.5395 0.199 Uiso 0.50 1 calc PR B 2
H1SF H 1.1144 0.6257 0.5612 0.199 Uiso 0.50 1 calc PR B 2
C3S' C 0.982(3) 0.614(3) 0.4361(17) 0.41(4) Uiso 0.50 1 d PD B 2
H3SD H 0.9079 0.5943 0.4373 0.611 Uiso 0.50 1 calc PR B 2
H3SE H 1.0456 0.5629 0.4197 0.611 Uiso 0.50 1 calc PR B 2
H3SF H 1.0042 0.6671 0.3880 0.611 Uiso 0.50 1 calc PR B 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
Dy1 O4 2.295(3) . ?
Dy1 O2 2.297(3) . ?
Dy1 O3 2.335(3) . ?
Dy1 O1 2.341(3) . ?
Dy1 N10 2.522(3) . ?
Dy1 N1 2.523(3) . ?
Dy1 N7 2.538(3) . ?
Dy1 N4 2.591(3) . ?
Dy1 Cs1 4.2668(3) . ?
Cs1 O3 3.059(3) . ?
Cs1 O6 3.056(3) . ?
Cs1 O5 3.069(4) . ?
Cs1 O1 3.179(3) . ?
Cs1 O2 3.205(3) . ?
Cs1 N6 3.433(4) . ?
Cs1 N6 3.493(4) 2_775 ?
Cs1 N3 3.639(4) . ?
Cs1 C10 3.701(4) . ?
Cs1 C20 3.714(4) 2_775 ?
Cs1 N9 3.734(5) . ?
Cs1 C20 3.745(4) . ?
O1 C7 1.278(5) . ?
N1 C1 1.318(5) . ?
N1 C8 1.360(5) . ?
C1 C2 1.391(6) . ?
O2 C17 1.286(5) . ?
N2 C5 1.310(6) . ?
N2 C4 1.365(5) . ?
C2 C3 1.368(6) . ?
O3 C27 1.281(4) . ?
N3 C10 1.139(6) . ?
C3 C4 1.419(6) . ?
C3 C9 1.499(6) . ?
O4 C37 1.267(5) . ?
N4 C11 1.327(5) . ?
N4 C18 1.356(5) . ?
C4 C8 1.407(5) . ?
O5 C42 1.211(6) . ?
N5 C15 1.301(6) . ?
N5 C14 1.376(6) . ?
C5 C6 1.411(6) . ?
O6 C44 1.416(7) . ?
N6 C20 1.149(6) . ?
N6 Cs1 3.493(4) 2_775 ?
C6 C7 1.404(5) . ?
C6 C10 1.436(6) . ?
N7 C21 1.323(5) . ?
N7 C28 1.364(5) . ?
C7 C8 1.439(5) . ?
N8 C25 1.303(6) . ?
N8 C24 1.384(5) . ?
N9 C30 1.140(6) . ?
N10 C31 1.303(6) . ?
N10 C38 1.363(5) . ?
N11 C35 1.311(8) . ?
N11 C34 1.384(7) . ?
C11 C12 1.410(6) . ?
N12 C40 1.150(9) . ?
C12 C13 1.373(7) . ?
C13 C14 1.419(6) . ?
C13 C19 1.504(6) . ?
C14 C18 1.402(6) . ?
C15 C16 1.412(6) . ?
C16 C17 1.409(6) . ?
C16 C20 1.425(6) . ?
C17 C18 1.435(6) . ?
C20 Cs1 3.714(4) 2_775 ?
C21 C22 1.399(6) . ?
C22 C23 1.362(6) . ?
C23 C24 1.423(6) . ?
C23 C29 1.509(6) . ?
C24 C28 1.400(5) . ?
C25 C26 1.407(6) . ?
C26 C27 1.401(5) . ?
C26 C30 1.439(6) . ?
C27 C28 1.434(5) . ?
C31 C32 1.421(7) . ?
C32 C33 1.355(7) . ?
C33 C34 1.417(8) . ?
C33 C39 1.491(7) . ?
C34 C38 1.407(6) . ?
C35 C36 1.394(8) . ?
C36 C37 1.412(6) . ?
C36 C40 1.442(9) . ?
C37 C38 1.434(7) . ?
C41 C42 1.465(9) . ?
C42 C43 1.476(9) . ?
O1S C2S 1.186(16) . ?
C1S C2S 1.430(16) . ?
C3S C2S 1.525(16) . ?
O1S' C2S' 1.366(14) . ?
C2S' C1S' 1.414(15) . ?
C2S' C3S' 1.461(16) . ?

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
O4 Dy1 O2 138.73(10) . . ?
O4 Dy1 O3 131.64(9) . . ?
O2 Dy1 O3 79.05(9) . . ?
O4 Dy1 O1 129.55(10) . . ?
O2 Dy1 O1 80.50(10) . . ?
O3 Dy1 O1 72.97(9) . . ?
O4 Dy1 N10 67.33(11) . . ?
O2 Dy1 N10 153.33(11) . . ?
O3 Dy1 N10 76.08(10) . . ?
O1 Dy1 N10 83.12(10) . . ?
O4 Dy1 N1 77.66(10) . . ?
O2 Dy1 N1 94.69(10) . . ?
O3 Dy1 N1 139.65(10) . . ?
O1 Dy1 N1 66.68(10) . . ?
N10 Dy1 N1 97.98(11) . . ?
O4 Dy1 N7 78.49(10) . . ?
O2 Dy1 N7 95.31(10) . . ?
O3 Dy1 N7 66.77(10) . . ?
O1 Dy1 N7 139.55(10) . . ?
N10 Dy1 N7 83.70(10) . . ?
N1 Dy1 N7 153.29(11) . . ?
O4 Dy1 N4 72.10(11) . . ?
O2 Dy1 N4 66.63(10) . . ?
O3 Dy1 N4 131.32(10) . . ?
O1 Dy1 N4 129.63(10) . . ?
N10 Dy1 N4 138.98(11) . . ?
N1 Dy1 N4 78.73(11) . . ?
N7 Dy1 N4 82.65(10) . . ?
O4 Dy1 Cs1 173.61(8) . . ?
O2 Dy1 Cs1 47.64(7) . . ?
O3 Dy1 Cs1 44.13(6) . . ?
O1 Dy1 Cs1 47.17(7) . . ?
N10 Dy1 Cs1 106.29(8) . . ?
N1 Dy1 Cs1 103.57(7) . . ?
N7 Dy1 Cs1 101.46(7) . . ?
N4 Dy1 Cs1 114.27(8) . . ?
O3 Cs1 O6 93.04(8) . . ?
O3 Cs1 O5 137.52(10) . . ?
O6 Cs1 O5 72.46(11) . . ?
O3 Cs1 O1 52.89(7) . . ?
O6 Cs1 O1 144.28(8) . . ?
O5 Cs1 O1 138.65(10) . . ?
O3 Cs1 O2 56.09(7) . . ?
O6 Cs1 O2 98.30(9) . . ?
O5 Cs1 O2 162.38(10) . . ?
O1 Cs1 O2 55.98(7) . . ?
O3 Cs1 N6 114.82(9) . . ?
O6 Cs1 N6 69.71(10) . . ?
O5 Cs1 N6 97.62(12) . . ?
O1 Cs1 N6 111.70(9) . . ?
O2 Cs1 N6 64.85(9) . . ?
O3 Cs1 N6 128.76(8) . 2_775 ?
O6 Cs1 N6 125.58(9) . 2_775 ?
O5 Cs1 N6 89.86(11) . 2_775 ?
O1 Cs1 N6 79.59(8) . 2_775 ?
O2 Cs1 N6 83.42(9) . 2_775 ?
N6 Cs1 N6 62.10(12) . 2_775 ?
O3 Cs1 N3 103.34(9) . . ?
O6 Cs1 N3 146.49(10) . . ?
O5 Cs1 N3 75.80(11) . . ?
O1 Cs1 N3 63.57(8) . . ?
O2 Cs1 N3 115.12(8) . . ?
N6 Cs1 N3 125.73(10) . . ?
N6 Cs1 N3 64.06(10) 2_775 . ?
O3 Cs1 C10 95.37(8) . . ?
O6 Cs1 C10 164.29(10) . . ?
O5 Cs1 C10 92.47(11) . . ?
O1 Cs1 C10 48.45(8) . . ?
O2 Cs1 C10 97.40(9) . . ?
N6 Cs1 C10 117.99(10) . . ?
N6 Cs1 C10 56.90(10) 2_775 . ?
N3 Cs1 C10 17.82(9) . . ?
O3 Cs1 C20 145.38(9) . 2_775 ?
O6 Cs1 C20 117.36(10) . 2_775 ?
O5 Cs1 C20 71.86(11) . 2_775 ?
O1 Cs1 C20 93.46(9) . 2_775 ?
O2 Cs1 C20 100.70(9) . 2_775 ?
N6 Cs1 C20 66.18(10) . 2_775 ?
N6 Cs1 C20 18.00(9) 2_775 2_775 ?
N3 Cs1 C20 60.57(10) . 2_775 ?
C10 Cs1 C20 59.64(10) . 2_775 ?
O3 Cs1 N9 61.61(9) . . ?
O6 Cs1 N9 74.51(10) . . ?
O5 Cs1 N9 75.96(11) . . ?
O1 Cs1 N9 94.36(9) . . ?
O2 Cs1 N9 116.76(9) . . ?
N6 Cs1 N9 143.86(11) . . ?
N6 Cs1 N9 151.00(11) 2_775 . ?
N3 Cs1 N9 87.74(11) . . ?
C10 Cs1 N9 97.95(11) . . ?
C20 Cs1 N9 139.14(10) 2_775 . ?
O3 Cs1 C20 98.77(9) . . ?
O6 Cs1 C20 76.65(9) . . ?
O5 Cs1 C20 115.34(12) . . ?
O1 Cs1 C20 96.34(9) . . ?
O2 Cs1 C20 47.11(9) . . ?
N6 Cs1 C20 17.73(9) . . ?
N6 Cs1 C20 65.27(10) 2_775 . ?
N3 Cs1 C20 127.92(10) . . ?
C10 Cs1 C20 114.97(10) . . ?
C20 Cs1 C20 74.60(11) 2_775 . ?
N9 Cs1 C20 143.70(10) . . ?
C7 O1 Dy1 121.8(2) . . ?
C7 O1 Cs1 117.0(2) . . ?
Dy1 O1 Cs1 100.15(9) . . ?
C1 N1 C8 117.1(3) . . ?
C1 N1 Dy1 128.1(3) . . ?
C8 N1 Dy1 114.7(2) . . ?
N1 C1 C2 123.3(4) . . ?
C17 O2 Dy1 123.2(2) . . ?
C17 O2 Cs1 136.3(2) . . ?
Dy1 O2 Cs1 100.39(9) . . ?
C5 N2 C4 116.4(3) . . ?
C3 C2 C1 121.0(4) . . ?
C27 O3 Dy1 121.5(2) . . ?
C27 O3 Cs1 125.2(2) . . ?
Dy1 O3 Cs1 103.76(8) . . ?
C10 N3 Cs1 84.2(3) . . ?
C2 C3 C4 117.3(4) . . ?
C2 C3 C9 122.2(4) . . ?
C4 C3 C9 120.5(4) . . ?
C37 O4 Dy1 122.6(3) . . ?
C11 N4 C18 117.2(4) . . ?
C11 N4 Dy1 129.7(3) . . ?
C18 N4 Dy1 113.0(3) . . ?
N2 C4 C8 123.0(4) . . ?
N2 C4 C3 119.4(3) . . ?
C8 C4 C3 117.6(4) . . ?
C42 O5 Cs1 137.4(4) . . ?
C15 N5 C14 116.2(4) . . ?
N2 C5 C6 125.2(4) . . ?
C44 O6 Cs1 135.6(3) . . ?
C20 N6 Cs1 96.7(3) . . ?
C20 N6 Cs1 92.0(3) . 2_775 ?
Cs1 N6 Cs1 117.90(12) . 2_775 ?
C7 C6 C5 120.8(4) . . ?
C7 C6 C10 119.3(4) . . ?
C5 C6 C10 119.9(4) . . ?
C21 N7 C28 117.1(3) . . ?
C21 N7 Dy1 128.4(3) . . ?
C28 N7 Dy1 114.3(2) . . ?
O1 C7 C6 125.7(4) . . ?
O1 C7 C8 120.3(3) . . ?
C6 C7 C8 114.0(3) . . ?
C25 N8 C24 116.2(4) . . ?
N1 C8 C4 123.5(4) . . ?
N1 C8 C7 115.7(3) . . ?
C4 C8 C7 120.7(4) . . ?
C30 N9 Cs1 85.2(4) . . ?
C31 N10 C38 118.0(4) . . ?
C31 N10 Dy1 128.7(3) . . ?
C38 N10 Dy1 113.2(3) . . ?
N3 C10 C6 178.6(5) . . ?
N3 C10 Cs1 78.0(3) . . ?
C6 C10 Cs1 100.8(3) . . ?
C35 N11 C34 116.0(5) . . ?
N4 C11 C12 122.5(4) . . ?
C13 C12 C11 121.3(4) . . ?
C12 C13 C14 116.8(4) . . ?
C12 C13 C19 122.5(4) . . ?
C14 C13 C19 120.8(4) . . ?
N5 C14 C18 123.1(4) . . ?
N5 C14 C13 118.5(4) . . ?
C18 C14 C13 118.4(4) . . ?
N5 C15 C16 125.7(4) . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 C20 118.9(4) . . ?
C15 C16 C20 121.2(4) . . ?
O2 C17 C16 123.9(4) . . ?
O2 C17 C18 121.2(4) . . ?
C16 C17 C18 114.9(4) . . ?
N4 C18 C14 123.9(4) . . ?
N4 C18 C17 115.9(4) . . ?
C14 C18 C17 120.2(4) . . ?
N6 C20 C16 179.1(5) . . ?
N6 C20 Cs1 70.0(3) . 2_775 ?
C16 C20 Cs1 109.8(3) . 2_775 ?
N6 C20 Cs1 65.6(3) . . ?
C16 C20 Cs1 113.7(3) . . ?
Cs1 C20 Cs1 105.40(11) 2_775 . ?
N7 C21 C22 122.9(4) . . ?
C23 C22 C21 121.1(4) . . ?
C22 C23 C24 117.3(4) . . ?
C22 C23 C29 122.1(4) . . ?
C24 C23 C29 120.6(4) . . ?
N8 C24 C28 122.2(4) . . ?
N8 C24 C23 119.8(3) . . ?
C28 C24 C23 118.0(4) . . ?
N8 C25 C26 126.0(4) . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 C30 118.4(4) . . ?
C25 C26 C30 121.8(4) . . ?
O3 C27 C26 124.2(4) . . ?
O3 C27 C28 120.9(3) . . ?
C26 C27 C28 114.9(3) . . ?
N7 C28 C24 123.4(4) . . ?
N7 C28 C27 115.6(3) . . ?
C24 C28 C27 120.9(4) . . ?
N9 C30 C26 177.6(5) . . ?
N9 C30 Cs1 77.5(4) . . ?
C26 C30 Cs1 100.4(3) . . ?
N10 C31 C32 122.3(5) . . ?
C33 C32 C31 121.2(5) . . ?
C32 C33 C34 117.4(4) . . ?
C32 C33 C39 122.4(6) . . ?
C34 C33 C39 120.2(5) . . ?
N11 C34 C38 122.2(5) . . ?
N11 C34 C33 119.8(5) . . ?
C38 C34 C33 118.0(5) . . ?
N11 C35 C36 126.3(5) . . ?
C35 C36 C37 119.9(5) . . ?
C35 C36 C40 121.4(5) . . ?
C37 C36 C40 118.6(5) . . ?
O4 C37 C36 124.9(4) . . ?
O4 C37 C38 120.4(4) . . ?
C36 C37 C38 114.7(4) . . ?
N10 C38 C34 123.1(5) . . ?
N10 C38 C37 116.0(4) . . ?
C34 C38 C37 120.9(4) . . ?
N12 C40 C36 175.8(7) . . ?
O5 C42 C41 120.5(6) . . ?
O5 C42 C43 119.7(6) . . ?
C41 C42 C43 119.8(6) . . ?
O1S C2S C1S 121.0(16) . . ?
O1S C2S C3S 118.8(16) . . ?
C1S C2S C3S 120.2(15) . . ?
O1S' C2S' C1S' 112.9(13) . . ?
O1S' C2S' C3S' 113.1(15) . . ?
C1S' C2S' C3S' 134.0(17) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A N8 0.84 2.02 2.810(4) 156.0 2_676

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         2.550
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.115
####################################################################### 
# 
# 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_cs
_database_code_depnum_ccdc_archive 'CCDC 1446713'
_audit_update_record             
;
2016-01-12 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H49 Cs2 Dy2 N24 O8.50'
_chemical_formula_weight         2073.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   19.5421(4)
_cell_length_b                   19.8322(4)
_cell_length_c                   20.8863(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.266(2)
_cell_angle_gamma                90.00
_cell_volume                     8029.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    11301
_cell_measurement_theta_min      3.9640
_cell_measurement_theta_max      73.8000

_exptl_crystal_description       CYLINDER
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4028
_exptl_absorpt_coefficient_mu    17.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59817
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasCCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34525
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         73.94
_reflns_number_total             15847
_reflns_number_gt                12812
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0646P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15847
_refine_ls_number_parameters     1055
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.699225(14) 0.198560(15) 0.799180(13) 0.02717(8) Uani 1 1 d . . .
Cs1 Cs 0.821665(17) 0.082906(18) 0.931153(15) 0.03924(9) Uani 1 1 d . . .
Dy2 Dy 0.810248(14) -0.139558(14) 1.202429(12) 0.02458(7) Uani 1 1 d . . .
Cs2 Cs 0.891740(18) 0.053196(16) 1.148069(15) 0.03662(8) Uani 1 1 d . . .
O1 O 0.68067(18) 0.09800(17) 0.85036(17) 0.0298(7) Uani 1 1 d . . .
O2 O 0.75311(19) 0.22104(19) 0.90164(16) 0.0339(8) Uani 1 1 d . . .
O3 O 0.80330(18) 0.1408(2) 0.79712(17) 0.0341(8) Uani 1 1 d . . .
O4 O 0.63223(19) 0.24594(18) 0.71318(16) 0.0321(7) Uani 1 1 d . . .
O5 O 0.88905(17) -0.10062(16) 1.13867(17) 0.0280(7) Uani 1 1 d . . .
O6 O 0.86271(19) -0.05101(17) 1.26192(15) 0.0310(7) Uani 1 1 d . . .
O7 O 0.75468(17) -0.05043(17) 1.14644(15) 0.0258(7) Uani 1 1 d . . .
O8 O 0.76398(19) -0.24476(17) 1.21093(15) 0.0306(7) Uani 1 1 d . . .
N1 N 0.5772(2) 0.1875(2) 0.8283(2) 0.0284(8) Uani 1 1 d . . .
N2 N 0.5063(2) 0.0727(2) 0.9429(2) 0.0368(10) Uani 1 1 d . . .
N3 N 0.7176(3) -0.0499(2) 0.9441(2) 0.0435(11) Uani 1 1 d . . .
N4 N 0.6764(2) 0.3177(2) 0.8390(2) 0.0352(10) Uani 1 1 d . . .
N5 N 0.7331(3) 0.4049(3) 0.9942(2) 0.0457(12) Uani 1 1 d . . .
N6 N 0.8566(3) 0.2016(3) 1.0565(3) 0.0536(14) Uani 1 1 d . . .
N7 N 0.7867(2) 0.2645(3) 0.7466(2) 0.0372(10) Uani 1 1 d . . .
N8 N 0.9504(3) 0.2157(3) 0.6873(3) 0.0512(13) Uani 1 1 d . . .
N9 N 0.9405(4) 0.0144(4) 0.8081(4) 0.076(2) Uani 1 1 d . . .
N10 N 0.6771(2) 0.1194(2) 0.7037(2) 0.0359(10) Uani 1 1 d . . .
N11 N 0.5597(3) 0.1321(3) 0.5513(2) 0.0505(13) Uani 1 1 d . . .
N12 N 1.0180(4) 0.1430(3) 1.1185(3) 0.0635(17) Uani 1 1 d . . .
N13 N 0.9100(2) -0.2225(2) 1.19335(19) 0.0302(9) Uani 1 1 d . . .
N14 N 1.0367(2) -0.2259(3) 1.0753(2) 0.0380(10) Uani 1 1 d . . .
N15 N 0.9240(3) -0.0167(3) 1.0043(3) 0.0570(15) Uani 1 1 d . . .
N16 N 0.8429(2) -0.1675(2) 1.3211(2) 0.0332(9) Uani 1 1 d . . .
N17 N 0.9506(3) -0.0763(3) 1.4523(2) 0.0420(11) Uani 1 1 d . . .
N18 N 0.9497(3) 0.1064(3) 1.3026(3) 0.0501(13) Uani 1 1 d . . .
N19 N 0.6935(2) -0.1138(2) 1.2371(2) 0.0334(9) Uani 1 1 d . . .
N20 N 0.5673(3) 0.0226(3) 1.1922(3) 0.0498(13) Uani 1 1 d . . .
N21 N 0.7206(3) 0.0951(3) 1.0442(2) 0.0469(12) Uani 1 1 d . . .
N22 N 0.7779(2) -0.1948(2) 1.09458(19) 0.0266(8) Uani 1 1 d . . .
N23 N 0.7265(3) -0.3693(2) 1.0493(2) 0.0409(11) Uani 1 1 d . . .
N24 N 0.7271(3) -0.3992(3) 1.2784(3) 0.0562(15) Uani 1 1 d . . .
C1 C 0.5244(3) 0.2296(3) 0.8170(3) 0.0325(10) Uani 1 1 d . . .
H1A H 0.5275 0.2656 0.7874 0.039 Uiso 1 1 calc R . .
C2 C 0.4637(3) 0.2236(3) 0.8470(3) 0.0346(11) Uani 1 1 d . . .
H2B H 0.4271 0.2550 0.8371 0.042 Uiso 1 1 calc R . .
C3 C 0.4575(3) 0.1725(3) 0.8902(3) 0.0337(11) Uani 1 1 d . . .
C4 C 0.5115(3) 0.1252(2) 0.9017(2) 0.0280(10) Uani 1 1 d . . .
C5 C 0.5581(3) 0.0302(3) 0.9515(2) 0.0349(11) Uani 1 1 d . . .
H5B H 0.5549 -0.0061 0.9806 0.042 Uiso 1 1 calc R . .
C6 C 0.6181(3) 0.0344(2) 0.9206(2) 0.0288(10) Uani 1 1 d . . .
C7 C 0.6261(2) 0.0883(2) 0.8788(2) 0.0257(9) Uani 1 1 d . . .
C8 C 0.5698(2) 0.1346(2) 0.8691(2) 0.0251(9) Uani 1 1 d . . .
C9 C 0.3960(3) 0.1679(3) 0.9266(3) 0.0459(14) Uani 1 1 d . . .
H9A H 0.3637 0.2045 0.9128 0.069 Uiso 1 1 calc R . .
H9B H 0.4112 0.1720 0.9730 0.069 Uiso 1 1 calc R . .
H9C H 0.3730 0.1244 0.9177 0.069 Uiso 1 1 calc R . .
C10 C 0.6724(3) -0.0128(2) 0.9343(2) 0.0313(10) Uani 1 1 d . . .
C11 C 0.6372(3) 0.3663(3) 0.8101(3) 0.0366(11) Uani 1 1 d . . .
H11B H 0.6139 0.3582 0.7681 0.044 Uiso 1 1 calc R . .
C12 C 0.6288(3) 0.4288(3) 0.8386(3) 0.0416(13) Uani 1 1 d . . .
H12C H 0.6013 0.4622 0.8150 0.050 Uiso 1 1 calc R . .
C13 C 0.6592(3) 0.4435(3) 0.8998(3) 0.0402(12) Uani 1 1 d . . .
C14 C 0.7014(3) 0.3922(3) 0.9323(3) 0.0375(12) Uani 1 1 d . . .
C15 C 0.7710(3) 0.3548(3) 1.0207(3) 0.0458(14) Uani 1 1 d . . .
H15A H 0.7942 0.3625 1.0629 0.055 Uiso 1 1 calc R . .
C16 C 0.7808(3) 0.2913(3) 0.9932(3) 0.0379(12) Uani 1 1 d . . .
C17 C 0.7491(3) 0.2765(3) 0.9308(2) 0.0316(10) Uani 1 1 d . . .
C18 C 0.7078(3) 0.3312(3) 0.9001(2) 0.0319(10) Uani 1 1 d . . .
C19 C 0.6501(4) 0.5092(3) 0.9328(3) 0.0532(16) Uani 1 1 d . . .
H19A H 0.6197 0.5386 0.9040 0.080 Uiso 1 1 calc R . .
H19B H 0.6951 0.5310 0.9434 0.080 Uiso 1 1 calc R . .
H19C H 0.6295 0.5012 0.9725 0.080 Uiso 1 1 calc R . .
C20 C 0.8225(3) 0.2413(3) 1.0280(3) 0.0410(13) Uani 1 1 d . . .
C21 C 0.7816(3) 0.3271(3) 0.7224(3) 0.0482(15) Uani 1 1 d . . .
H21A H 0.7429 0.3536 0.7298 0.058 Uiso 1 1 calc R . .
C22 C 0.8301(4) 0.3553(4) 0.6869(3) 0.0578(18) Uani 1 1 d . . .
H22A H 0.8239 0.4002 0.6713 0.069 Uiso 1 1 calc R . .
C23 C 0.8864(3) 0.3196(4) 0.6740(3) 0.0536(18) Uani 1 1 d . . .
C24 C 0.8947(3) 0.2537(4) 0.6991(3) 0.0431(14) Uani 1 1 d . . .
C25 C 0.9555(3) 0.1565(4) 0.7140(3) 0.0522(17) Uani 1 1 d . . .
H25A H 0.9937 0.1297 0.7059 0.063 Uiso 1 1 calc R . .
C26 C 0.9099(3) 0.1279(3) 0.7540(3) 0.0411(13) Uani 1 1 d . . .
C27 C 0.8500(3) 0.1627(3) 0.7648(2) 0.0342(11) Uani 1 1 d . . .
C28 C 0.8436(3) 0.2292(3) 0.7364(2) 0.0342(11) Uani 1 1 d . . .
C29 C 0.9388(4) 0.3487(5) 0.6340(4) 0.071(2) Uani 1 1 d . . .
H29A H 0.9251 0.3946 0.6205 0.106 Uiso 1 1 calc R . .
H29B H 0.9409 0.3206 0.5958 0.106 Uiso 1 1 calc R . .
H29C H 0.9843 0.3499 0.6599 0.106 Uiso 1 1 calc R . .
C30 C 0.9248(3) 0.0645(4) 0.7833(3) 0.0465(14) Uani 1 1 d . . .
C31 C 0.7004(3) 0.0569(3) 0.6972(3) 0.0427(13) Uani 1 1 d . . .
H31A H 0.7318 0.0385 0.7311 0.051 Uiso 1 1 calc R . .
C32 C 0.6807(3) 0.0174(3) 0.6428(3) 0.0457(14) Uani 1 1 d . . .
H32A H 0.6994 -0.0266 0.6404 0.055 Uiso 1 1 calc R . .
C33 C 0.6348(3) 0.0408(3) 0.5928(3) 0.0449(14) Uani 1 1 d . . .
C34 C 0.6078(3) 0.1072(3) 0.5986(2) 0.0369(12) Uani 1 1 d . . .
C35 C 0.5373(4) 0.1934(3) 0.5599(3) 0.0493(15) Uani 1 1 d . . .
H35A H 0.5028 0.2107 0.5281 0.059 Uiso 1 1 calc R . .
C36 C 0.5604(3) 0.2356(3) 0.6123(2) 0.0372(12) Uani 1 1 d . . .
C37 C 0.6089(3) 0.2120(3) 0.6632(2) 0.0281(10) Uani 1 1 d . . .
C38 C 0.6315(3) 0.1440(3) 0.6548(2) 0.0308(10) Uani 1 1 d . . .
C39 C 0.6142(4) 0.0010(4) 0.5323(4) 0.0611(19) Uani 1 1 d . . .
H39A H 0.6370 -0.0431 0.5359 0.092 Uiso 1 1 calc R . .
H39B H 0.6280 0.0254 0.4952 0.092 Uiso 1 1 calc R . .
H39C H 0.5640 -0.0053 0.5262 0.092 Uiso 1 1 calc R . .
C40 C 0.5363(3) 0.3034(3) 0.6167(3) 0.0438(14) Uani 1 1 d . . .
C41 C 0.9220(3) -0.2836(3) 1.2185(3) 0.0382(12) Uani 1 1 d . . .
H41A H 0.8949 -0.2983 1.2505 0.046 Uiso 1 1 calc R . .
C42 C 0.9723(3) -0.3274(3) 1.2004(3) 0.0456(14) Uani 1 1 d . . .
H42A H 0.9785 -0.3703 1.2205 0.055 Uiso 1 1 calc R . .
C43 C 1.0126(3) -0.3091(3) 1.1543(3) 0.0426(13) Uani 1 1 d . . .
C44 C 1.0001(3) -0.2450(3) 1.1246(2) 0.0322(11) Uani 1 1 d . . .
C45 C 1.0183(3) -0.1689(3) 1.0461(3) 0.0359(11) Uani 1 1 d . . .
H45A H 1.0405 -0.1568 1.0098 0.043 Uiso 1 1 calc R . .
C46 C 0.9678(3) -0.1241(3) 1.0643(2) 0.0319(10) Uani 1 1 d . . .
C47 C 0.9331(2) -0.1394(2) 1.1175(2) 0.0240(9) Uani 1 1 d . . .
C48 C 0.9487(3) -0.2037(3) 1.1465(2) 0.0300(10) Uani 1 1 d . . .
C49 C 1.0671(4) -0.3544(4) 1.1326(4) 0.064(2) Uani 1 1 d . . .
H49A H 1.0693 -0.3965 1.1574 0.097 Uiso 1 1 calc R . .
H49B H 1.1120 -0.3317 1.1397 0.097 Uiso 1 1 calc R . .
H49C H 1.0556 -0.3645 1.0866 0.097 Uiso 1 1 calc R . .
C50 C 0.9457(3) -0.0649(3) 1.0286(3) 0.0418(13) Uani 1 1 d . . .
C51 C 0.8348(3) -0.2256(3) 1.3530(3) 0.0392(12) Uani 1 1 d . . .
H51A H 0.8073 -0.2601 1.3312 0.047 Uiso 1 1 calc R . .
C52 C 0.8645(3) -0.2374(3) 1.4158(3) 0.0411(13) Uani 1 1 d . . .
H52A H 0.8570 -0.2795 1.4356 0.049 Uiso 1 1 calc R . .
C53 C 0.9044(3) -0.1895(3) 1.4500(3) 0.0371(12) Uani 1 1 d . . .
C54 C 0.9127(3) -0.1265(3) 1.4196(2) 0.0330(11) Uani 1 1 d . . .
C55 C 0.9566(3) -0.0199(3) 1.4214(3) 0.0389(12) Uani 1 1 d . . .
H55A H 0.9819 0.0154 1.4441 0.047 Uiso 1 1 calc R . .
C56 C 0.9281(3) -0.0070(3) 1.3564(2) 0.0324(11) Uani 1 1 d . . .
C57 C 0.8889(3) -0.0569(3) 1.3208(2) 0.0293(10) Uani 1 1 d . . .
C58 C 0.8810(2) -0.1198(3) 1.3553(2) 0.0282(10) Uani 1 1 d . . .
C59 C 0.9405(4) -0.2026(4) 1.5174(3) 0.0541(17) Uani 1 1 d . . .
H59A H 0.9295 -0.2482 1.5310 0.081 Uiso 1 1 calc R . .
H59B H 0.9249 -0.1696 1.5473 0.081 Uiso 1 1 calc R . .
H59C H 0.9905 -0.1985 1.5174 0.081 Uiso 1 1 calc R . .
C60 C 0.9398(3) 0.0565(3) 1.3268(3) 0.0390(12) Uani 1 1 d . . .
C61 C 0.6610(3) -0.1446(3) 1.2808(3) 0.0459(14) Uani 1 1 d . . .
H61A H 0.6816 -0.1838 1.3011 0.055 Uiso 1 1 calc R . .
C62 C 0.5982(4) -0.1229(4) 1.2988(3) 0.0527(16) Uani 1 1 d . . .
H62A H 0.5777 -0.1469 1.3309 0.063 Uiso 1 1 calc R . .
C63 C 0.5658(3) -0.0670(4) 1.2704(3) 0.0514(16) Uani 1 1 d . . .
C64 C 0.5982(3) -0.0325(3) 1.2223(3) 0.0387(12) Uani 1 1 d . . .
C65 C 0.5999(3) 0.0501(3) 1.1476(3) 0.0442(13) Uani 1 1 d . . .
H65A H 0.5788 0.0884 1.1261 0.053 Uiso 1 1 calc R . .
C66 C 0.6623(3) 0.0290(3) 1.1286(2) 0.0332(11) Uani 1 1 d . . .
C67 C 0.6972(2) -0.0269(2) 1.1590(2) 0.0266(9) Uani 1 1 d . . .
C68 C 0.6621(3) -0.0586(3) 1.2080(2) 0.0340(11) Uani 1 1 d . . .
C69 C 0.4983(4) -0.0417(4) 1.2879(5) 0.074(3) Uani 1 1 d . . .
H69A H 0.4833 -0.0706 1.3215 0.111 Uiso 1 1 calc R . .
H69B H 0.4637 -0.0427 1.2496 0.111 Uiso 1 1 calc R . .
H69C H 0.5039 0.0046 1.3039 0.111 Uiso 1 1 calc R . .
C70 C 0.6942(3) 0.0659(3) 1.0814(3) 0.0341(11) Uani 1 1 d . . .
C71 C 0.7805(3) -0.1693(3) 1.0359(2) 0.0300(10) Uani 1 1 d . . .
H71A H 0.7930 -0.1233 1.0320 0.036 Uiso 1 1 calc R . .
C72 C 0.7656(3) -0.2076(3) 0.9801(2) 0.0326(11) Uani 1 1 d . . .
H72A H 0.7682 -0.1871 0.9394 0.039 Uiso 1 1 calc R . .
C73 C 0.7472(3) -0.2741(3) 0.9824(2) 0.0310(10) Uani 1 1 d . . .
C74 C 0.7441(3) -0.3028(2) 1.0444(2) 0.0291(10) Uani 1 1 d . . .
C75 C 0.7233(4) -0.3915(3) 1.1083(3) 0.0433(13) Uani 1 1 d . . .
H75A H 0.7119 -0.4377 1.1129 0.052 Uiso 1 1 calc R . .
C76 C 0.7353(3) -0.3531(3) 1.1648(3) 0.0362(12) Uani 1 1 d . . .
C77 C 0.7534(2) -0.2847(2) 1.1623(2) 0.0263(9) Uani 1 1 d . . .
C78 C 0.7591(2) -0.2602(2) 1.0984(2) 0.0246(9) Uani 1 1 d . . .
C79 C 0.7271(3) -0.3155(3) 0.9228(3) 0.0423(13) Uani 1 1 d . . .
H79A H 0.7322 -0.2885 0.8845 0.063 Uiso 1 1 calc R . .
H79B H 0.6790 -0.3300 0.9215 0.063 Uiso 1 1 calc R . .
H79C H 0.7570 -0.3553 0.9237 0.063 Uiso 1 1 calc R . .
C80 C 0.7301(3) -0.3804(3) 1.2274(3) 0.0412(13) Uani 1 1 d . . .
O1W O 0.8266(8) -0.0589(8) 0.8485(7) 0.092(4) Uiso 0.50 1 d PD . .
H1WA H 0.875(3) -0.051(11) 0.845(11) 0.138 Uiso 0.50 1 d PD . .
H1WB H 0.827(10) -0.090(10) 0.884(8) 0.138 Uiso 0.50 1 d PD . .


_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
Dy1 O4 2.287(3) . ?
Dy1 O2 2.306(3) . ?
Dy1 O1 2.313(3) . ?
Dy1 O3 2.339(3) . ?
Dy1 N7 2.513(5) . ?
Dy1 N10 2.531(5) . ?
Dy1 N1 2.543(4) . ?
Dy1 N4 2.562(5) . ?
Dy1 Cs1 4.1129(4) . ?
Cs1 O3 3.005(4) . ?
Cs1 O1 3.058(4) . ?
Cs1 N15 3.077(5) . ?
Cs1 O2 3.077(4) . ?
Cs1 N21 3.274(5) . ?
Cs1 O1W 3.307(16) . ?
Cs1 N3 3.358(5) . ?
Cs1 C10 3.488(5) . ?
Cs1 N6 3.522(6) . ?
Cs1 C45 3.542(6) 3_757 ?
Cs1 C20 3.735(6) . ?
Cs1 C7 3.841(5) . ?
Dy2 O8 2.290(3) . ?
Dy2 O5 2.293(3) . ?
Dy2 O7 2.313(3) . ?
Dy2 O6 2.315(3) . ?
Dy2 N22 2.512(4) . ?
Dy2 N19 2.531(4) . ?
Dy2 N16 2.542(4) . ?
Dy2 N13 2.576(4) . ?
Dy2 Cs2 4.3469(4) . ?
Cs2 O5 3.057(3) . ?
Cs2 N24 3.090(6) 2_657 ?
Cs2 N12 3.166(6) . ?
Cs2 O6 3.254(3) . ?
Cs2 O7 3.373(3) . ?
Cs2 N15 3.437(7) . ?
Cs2 N18 3.448(5) . ?
Cs2 N6 3.529(6) . ?
Cs2 N9 3.554(7) 3_757 ?
Cs2 C50 3.673(6) . ?
Cs2 C60 3.733(5) . ?
Cs2 N21 3.840(6) . ?
O1 C7 1.298(6) . ?
O2 C17 1.263(7) . ?
O3 C27 1.279(6) . ?
O4 C37 1.278(6) . ?
O5 C47 1.275(6) . ?
O6 C57 1.275(6) . ?
O7 C67 1.273(6) . ?
O8 C77 1.285(6) . ?
N1 C1 1.326(7) . ?
N1 C8 1.370(6) . ?
N2 C5 1.313(7) . ?
N2 C4 1.363(7) . ?
N3 C10 1.149(7) . ?
N4 C11 1.330(7) . ?
N4 C18 1.370(7) . ?
N5 C15 1.317(8) . ?
N5 C14 1.384(8) . ?
N6 C20 1.147(8) . ?
N7 C21 1.340(8) . ?
N7 C28 1.353(7) . ?
N8 C25 1.298(10) . ?
N8 C24 1.372(9) . ?
N9 C30 1.144(10) . ?
N9 Cs2 3.554(7) 3_757 ?
N10 C31 1.333(7) . ?
N10 C38 1.358(7) . ?
N11 C35 1.313(8) . ?
N11 C34 1.366(8) . ?
N12 C40 1.124(8) 4_666 ?
N13 C41 1.329(7) . ?
N13 C48 1.362(7) . ?
N14 C45 1.314(8) . ?
N14 C44 1.379(7) . ?
N15 C50 1.138(8) . ?
N16 C51 1.350(7) . ?
N16 C58 1.351(7) . ?
N17 C55 1.304(8) . ?
N17 C54 1.371(7) . ?
N18 C60 1.140(8) . ?
N19 C61 1.326(7) . ?
N19 C68 1.362(7) . ?
N20 C65 1.312(8) . ?
N20 C64 1.362(8) . ?
N21 C70 1.142(8) . ?
N22 C71 1.333(6) . ?
N22 C78 1.355(6) . ?
N23 C75 1.318(8) . ?
N23 C74 1.370(7) . ?
N24 C80 1.138(8) . ?
N24 Cs2 3.090(6) 2_647 ?
C1 C2 1.414(8) . ?
C2 C3 1.373(8) . ?
C3 C4 1.410(7) . ?
C3 C9 1.503(7) . ?
C4 C8 1.412(7) . ?
C5 C6 1.410(7) . ?
C6 C7 1.403(7) . ?
C6 C10 1.416(7) . ?
C7 C8 1.429(7) . ?
C11 C12 1.394(8) . ?
C12 C13 1.370(9) . ?
C13 C14 1.427(8) . ?
C13 C19 1.496(9) . ?
C14 C18 1.397(8) . ?
C15 C16 1.409(9) . ?
C16 C17 1.403(7) . ?
C16 C20 1.423(8) . ?
C17 C18 1.452(7) . ?
C21 C22 1.394(9) . ?
C22 C23 1.363(11) . ?
C23 C24 1.410(10) . ?
C23 C29 1.515(8) . ?
C24 C28 1.428(7) . ?
C25 C26 1.414(9) . ?
C26 C27 1.401(8) . ?
C26 C30 1.412(10) . ?
C27 C28 1.444(8) . ?
C31 C32 1.393(9) . ?
C32 C33 1.369(9) . ?
C33 C34 1.430(8) . ?
C33 C39 1.502(9) . ?
C34 C38 1.410(8) . ?
C35 C36 1.407(8) . ?
C36 C37 1.410(7) . ?
C36 C40 1.431(8) . ?
C37 C38 1.437(7) . ?
C40 N12 1.124(8) 4_565 ?
C41 C42 1.399(8) . ?
C42 C43 1.369(9) . ?
C43 C44 1.422(8) . ?
C43 C49 1.506(9) . ?
C44 C48 1.415(7) . ?
C45 C46 1.415(7) . ?
C45 Cs1 3.542(6) 3_757 ?
C46 C47 1.406(7) . ?
C46 C50 1.428(8) . ?
C47 C48 1.427(7) . ?
C51 C52 1.387(8) . ?
C52 C53 1.370(9) . ?
C53 C54 1.421(8) . ?
C53 C59 1.515(8) . ?
C54 C58 1.411(7) . ?
C55 C56 1.425(7) . ?
C56 C57 1.406(7) . ?
C56 C60 1.433(8) . ?
C57 C58 1.459(7) . ?
C61 C62 1.396(9) . ?
C62 C63 1.374(11) . ?
C63 C64 1.429(9) . ?
C63 C69 1.498(9) . ?
C64 C68 1.418(8) . ?
C65 C66 1.395(8) . ?
C66 C67 1.411(7) . ?
C66 C70 1.432(8) . ?
C67 C68 1.445(7) . ?
C71 C72 1.391(7) . ?
C72 C73 1.368(8) . ?
C73 C74 1.424(7) . ?
C73 C79 1.502(7) . ?
C74 C78 1.410(7) . ?
C75 C76 1.400(8) . ?
C76 C77 1.404(7) . ?
C76 C80 1.429(8) . ?
C77 C78 1.437(6) . ?

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
O4 Dy1 O2 142.98(13) . . ?
O4 Dy1 O1 127.57(13) . . ?
O2 Dy1 O1 79.50(13) . . ?
O4 Dy1 O3 126.83(12) . . ?
O2 Dy1 O3 79.37(13) . . ?
O1 Dy1 O3 76.94(13) . . ?
O4 Dy1 N7 78.27(14) . . ?
O2 Dy1 N7 92.79(14) . . ?
O1 Dy1 N7 143.68(14) . . ?
O3 Dy1 N7 66.75(15) . . ?
O4 Dy1 N10 67.19(14) . . ?
O2 Dy1 N10 149.69(14) . . ?
O1 Dy1 N10 78.95(13) . . ?
O3 Dy1 N10 75.19(14) . . ?
N7 Dy1 N10 92.09(15) . . ?
O4 Dy1 N1 76.27(13) . . ?
O2 Dy1 N1 97.25(13) . . ?
O1 Dy1 N1 66.96(13) . . ?
O3 Dy1 N1 143.69(13) . . ?
N7 Dy1 N1 149.28(14) . . ?
N10 Dy1 N1 93.63(14) . . ?
O4 Dy1 N4 76.73(13) . . ?
O2 Dy1 N4 66.30(13) . . ?
O1 Dy1 N4 126.95(13) . . ?
O3 Dy1 N4 130.12(14) . . ?
N7 Dy1 N4 79.50(15) . . ?
N10 Dy1 N4 143.91(14) . . ?
N1 Dy1 N4 78.17(14) . . ?
O4 Dy1 Cs1 169.24(9) . . ?
O2 Dy1 Cs1 47.71(9) . . ?
O1 Dy1 Cs1 47.26(9) . . ?
O3 Dy1 Cs1 46.04(9) . . ?
N7 Dy1 Cs1 102.27(10) . . ?
N10 Dy1 Cs1 102.07(10) . . ?
N1 Dy1 Cs1 105.96(9) . . ?
N4 Dy1 Cs1 114.00(10) . . ?
O3 Cs1 O1 57.01(9) . . ?
O3 Cs1 N15 134.56(13) . . ?
O1 Cs1 N15 145.16(14) . . ?
O3 Cs1 O2 58.36(10) . . ?
O1 Cs1 O2 57.54(10) . . ?
N15 Cs1 O2 155.54(15) . . ?
O3 Cs1 N21 129.19(12) . . ?
O1 Cs1 N21 78.88(12) . . ?
N15 Cs1 N21 95.90(14) . . ?
O2 Cs1 N21 77.97(12) . . ?
O3 Cs1 O1W 81.2(3) . . ?
O1 Cs1 O1W 83.0(3) . . ?
N15 Cs1 O1W 69.7(3) . . ?
O2 Cs1 O1W 133.9(3) . . ?
N21 Cs1 O1W 120.0(3) . . ?
O3 Cs1 N3 111.89(12) . . ?
O1 Cs1 N3 66.98(10) . . ?
N15 Cs1 N3 79.56(15) . . ?
O2 Cs1 N3 117.48(11) . . ?
N21 Cs1 N3 64.73(13) . . ?
O1W Cs1 N3 55.5(3) . . ?
O3 Cs1 C10 102.94(11) . . ?
O1 Cs1 C10 50.67(11) . . ?
N15 Cs1 C10 97.71(14) . . ?
O2 Cs1 C10 98.29(11) . . ?
N21 Cs1 C10 56.23(13) . . ?
O1W Cs1 C10 68.1(3) . . ?
N3 Cs1 C10 19.20(12) . . ?
O3 Cs1 N6 115.21(12) . . ?
O1 Cs1 N6 114.91(12) . . ?
N15 Cs1 N6 90.40(16) . . ?
O2 Cs1 N6 65.96(11) . . ?
N21 Cs1 N6 59.49(14) . . ?
O1W Cs1 N6 160.1(3) . . ?
N3 Cs1 N6 121.75(13) . . ?
C10 Cs1 N6 115.68(13) . . ?
O3 Cs1 C45 86.59(11) . 3_757 ?
O1 Cs1 C45 138.23(11) . 3_757 ?
N15 Cs1 C45 74.61(15) . 3_757 ?
O2 Cs1 C45 87.31(12) . 3_757 ?
N21 Cs1 C45 118.08(13) . 3_757 ?
O1W Cs1 C45 113.3(3) . 3_757 ?
N3 Cs1 C45 154.16(12) . 3_757 ?
C10 Cs1 C45 170.44(12) . 3_757 ?
N6 Cs1 C45 59.57(13) . 3_757 ?
O3 Cs1 C20 100.08(11) . . ?
O1 Cs1 C20 99.13(11) . . ?
N15 Cs1 C20 108.22(16) . . ?
O2 Cs1 C20 48.09(11) . . ?
N21 Cs1 C20 60.58(13) . . ?
O1W Cs1 C20 177.8(3) . . ?
N3 Cs1 C20 125.22(13) . . ?
C10 Cs1 C20 113.18(13) . . ?
N6 Cs1 C20 17.88(12) . . ?
C45 Cs1 C20 65.10(13) 3_757 . ?
O3 Cs1 C7 74.13(10) . . ?
O1 Cs1 C7 17.37(9) . . ?
N15 Cs1 C7 136.09(14) . . ?
O2 Cs1 C7 61.69(10) . . ?
N21 Cs1 C7 62.24(12) . . ?
O1W Cs1 C7 88.2(3) . . ?
N3 Cs1 C7 56.93(11) . . ?
C10 Cs1 C7 38.39(11) . . ?
N6 Cs1 C7 106.58(12) . . ?
C45 Cs1 C7 148.73(11) 3_757 . ?
C20 Cs1 C7 93.84(12) . . ?
O8 Dy2 O5 130.74(12) . . ?
O8 Dy2 O7 124.81(12) . . ?
O5 Dy2 O7 75.87(12) . . ?
O8 Dy2 O6 143.34(11) . . ?
O5 Dy2 O6 76.82(12) . . ?
O7 Dy2 O6 80.76(12) . . ?
O8 Dy2 N22 67.38(12) . . ?
O5 Dy2 N22 74.78(13) . . ?
O7 Dy2 N22 80.27(12) . . ?
O6 Dy2 N22 148.89(12) . . ?
O8 Dy2 N19 77.44(14) . . ?
O5 Dy2 N19 142.55(13) . . ?
O7 Dy2 N19 66.93(13) . . ?
O6 Dy2 N19 92.71(14) . . ?
N22 Dy2 N19 102.18(14) . . ?
O8 Dy2 N16 77.22(13) . . ?
O5 Dy2 N16 122.38(14) . . ?
O7 Dy2 N16 134.72(13) . . ?
O6 Dy2 N16 66.55(13) . . ?
N22 Dy2 N16 141.56(13) . . ?
N19 Dy2 N16 83.62(14) . . ?
O8 Dy2 N13 74.57(14) . . ?
O5 Dy2 N13 66.56(13) . . ?
O7 Dy2 N13 139.64(12) . . ?
O6 Dy2 N13 103.65(13) . . ?
N22 Dy2 N13 76.27(13) . . ?
N19 Dy2 N13 150.20(14) . . ?
N16 Dy2 N13 80.43(13) . . ?
O8 Dy2 Cs2 169.39(8) . . ?
O5 Dy2 Cs2 42.02(8) . . ?
O7 Dy2 Cs2 50.21(8) . . ?
O6 Dy2 Cs2 47.23(8) . . ?
N22 Dy2 Cs2 102.00(9) . . ?
N19 Dy2 Cs2 105.70(10) . . ?
N16 Dy2 Cs2 113.03(10) . . ?
N13 Dy2 Cs2 103.68(10) . . ?
O5 Cs2 N24 109.21(14) . 2_657 ?
O5 Cs2 N12 123.81(15) . . ?
N24 Cs2 N12 125.32(18) 2_657 . ?
O5 Cs2 O6 53.84(9) . . ?
N24 Cs2 O6 67.64(14) 2_657 . ?
N12 Cs2 O6 135.38(13) . . ?
O5 Cs2 O7 51.98(8) . . ?
N24 Cs2 O7 62.95(13) 2_657 . ?
N12 Cs2 O7 168.01(13) . . ?
O6 Cs2 O7 53.76(8) . . ?
O5 Cs2 N15 62.93(11) . . ?
N24 Cs2 N15 142.18(15) 2_657 . ?
N12 Cs2 N15 79.81(17) . . ?
O6 Cs2 N15 116.77(11) . . ?
O7 Cs2 N15 88.78(12) . . ?
O5 Cs2 N18 111.51(11) . . ?
N24 Cs2 N18 67.65(15) 2_657 . ?
N12 Cs2 N18 80.70(15) . . ?
O6 Cs2 N18 65.00(10) . . ?
O7 Cs2 N18 111.24(11) . . ?
N15 Cs2 N18 150.04(15) . . ?
O5 Cs2 N6 142.81(12) . . ?
N24 Cs2 N6 84.68(16) 2_657 . ?
N12 Cs2 N6 61.86(15) . . ?
O6 Cs2 N6 152.32(12) . . ?
O7 Cs2 N6 113.75(11) . . ?
N15 Cs2 N6 84.70(13) . . ?
N18 Cs2 N6 105.68(13) . . ?
O5 Cs2 N9 69.40(14) . 3_757 ?
N24 Cs2 N9 135.60(17) 2_657 3_757 ?
N12 Cs2 N9 62.99(18) . 3_757 ?
O6 Cs2 N9 79.20(15) . 3_757 ?
O7 Cs2 N9 118.60(14) . 3_757 ?
N15 Cs2 N9 78.91(15) . 3_757 ?
N18 Cs2 N9 72.01(16) . 3_757 ?
N6 Cs2 N9 124.34(17) . 3_757 ?
O5 Cs2 C50 47.47(12) . . ?
N24 Cs2 C50 146.19(14) 2_657 . ?
N12 Cs2 C50 85.92(16) . . ?
O6 Cs2 C50 100.55(12) . . ?
O7 Cs2 C50 84.28(11) . . ?
N15 Cs2 C50 18.02(13) . . ?
N18 Cs2 C50 137.98(14) . . ?
N6 Cs2 C50 102.50(14) . . ?
N9 Cs2 C50 66.43(15) 3_757 . ?
O5 Cs2 C60 94.68(11) . . ?
N24 Cs2 C60 66.92(15) 2_657 . ?
N12 Cs2 C60 94.66(15) . . ?
O6 Cs2 C60 47.57(11) . . ?
O7 Cs2 C60 96.88(11) . . ?
N15 Cs2 C60 146.06(13) . . ?
N18 Cs2 C60 17.70(12) . . ?
N6 Cs2 C60 122.32(13) . . ?
N9 Cs2 C60 68.98(15) 3_757 . ?
C50 Cs2 C60 129.27(13) . . ?
O5 Cs2 N21 99.97(11) . . ?
N24 Cs2 N21 63.80(14) 2_657 . ?
N12 Cs2 N21 114.38(14) . . ?
O6 Cs2 N21 109.28(10) . . ?
O7 Cs2 N21 59.49(10) . . ?
N15 Cs2 N21 80.63(12) . . ?
N18 Cs2 N21 128.44(13) . . ?
N6 Cs2 N21 54.38(13) . . ?
N9 Cs2 N21 159.50(14) 3_757 . ?
C50 Cs2 N21 93.36(12) . . ?
C60 Cs2 N21 130.70(12) . . ?
C7 O1 Dy1 121.6(3) . . ?
C7 O1 Cs1 117.9(3) . . ?
Dy1 O1 Cs1 99.00(12) . . ?
C17 O2 Dy1 124.5(3) . . ?
C17 O2 Cs1 136.9(3) . . ?
Dy1 O2 Cs1 98.62(12) . . ?
C27 O3 Dy1 121.7(3) . . ?
C27 O3 Cs1 127.8(3) . . ?
Dy1 O3 Cs1 99.88(12) . . ?
C37 O4 Dy1 122.4(3) . . ?
C47 O5 Dy2 122.0(3) . . ?
C47 O5 Cs2 128.2(3) . . ?
Dy2 O5 Cs2 107.83(12) . . ?
C57 O6 Dy2 123.0(3) . . ?
C57 O6 Cs2 132.6(3) . . ?
Dy2 O6 Cs2 101.29(11) . . ?
C67 O7 Dy2 123.1(3) . . ?
C67 O7 Cs2 119.6(3) . . ?
Dy2 O7 Cs2 97.99(11) . . ?
C77 O8 Dy2 121.8(3) . . ?
C1 N1 C8 116.8(4) . . ?
C1 N1 Dy1 129.5(3) . . ?
C8 N1 Dy1 113.0(3) . . ?
C5 N2 C4 117.3(4) . . ?
C10 N3 Cs1 86.8(4) . . ?
C11 N4 C18 116.4(5) . . ?
C11 N4 Dy1 129.5(4) . . ?
C18 N4 Dy1 114.1(3) . . ?
C15 N5 C14 114.7(5) . . ?
C20 N6 Cs1 91.6(4) . . ?
C20 N6 Cs2 156.0(5) . . ?
Cs1 N6 Cs2 81.48(13) . . ?
C21 N7 C28 116.4(5) . . ?
C21 N7 Dy1 128.6(4) . . ?
C28 N7 Dy1 114.6(4) . . ?
C25 N8 C24 116.1(5) . . ?
C30 N9 Cs2 129.0(6) . 3_757 ?
C31 N10 C38 117.1(5) . . ?
C31 N10 Dy1 129.1(4) . . ?
C38 N10 Dy1 113.6(4) . . ?
C35 N11 C34 116.5(5) . . ?
C40 N12 Cs2 142.9(6) 4_666 . ?
C41 N13 C48 116.6(5) . . ?
C41 N13 Dy2 130.5(4) . . ?
C48 N13 Dy2 111.9(3) . . ?
C45 N14 C44 116.5(5) . . ?
C50 N15 Cs1 160.4(5) . . ?
C50 N15 Cs2 92.8(5) . . ?
Cs1 N15 Cs2 89.72(15) . . ?
C51 N16 C58 115.4(5) . . ?
C51 N16 Dy2 129.5(4) . . ?
C58 N16 Dy2 114.6(3) . . ?
C55 N17 C54 116.9(5) . . ?
C60 N18 Cs2 95.4(4) . . ?
C61 N19 C68 116.8(5) . . ?
C61 N19 Dy2 129.2(4) . . ?
C68 N19 Dy2 113.9(3) . . ?
C65 N20 C64 115.7(5) . . ?
C70 N21 Cs1 144.9(4) . . ?
C70 N21 Cs2 86.7(4) . . ?
Cs1 N21 Cs2 80.18(12) . . ?
C71 N22 C78 117.4(4) . . ?
C71 N22 Dy2 128.7(3) . . ?
C78 N22 Dy2 113.9(3) . . ?
C75 N23 C74 115.7(5) . . ?
C80 N24 Cs2 134.1(5) . 2_647 ?
N1 C1 C2 123.1(5) . . ?
C3 C2 C1 120.2(5) . . ?
C2 C3 C4 118.4(5) . . ?
C2 C3 C9 121.4(5) . . ?
C4 C3 C9 120.2(5) . . ?
N2 C4 C3 120.1(5) . . ?
N2 C4 C8 122.4(5) . . ?
C3 C4 C8 117.5(5) . . ?
N2 C5 C6 124.9(5) . . ?
C7 C6 C5 119.7(5) . . ?
C7 C6 C10 119.3(4) . . ?
C5 C6 C10 120.9(4) . . ?
O1 C7 C6 124.1(4) . . ?
O1 C7 C8 120.2(4) . . ?
C6 C7 C8 115.7(4) . . ?
O1 C7 Cs1 44.7(2) . . ?
C6 C7 Cs1 89.2(3) . . ?
C8 C7 Cs1 141.2(3) . . ?
N1 C8 C4 123.9(4) . . ?
N1 C8 C7 116.0(4) . . ?
C4 C8 C7 120.1(4) . . ?
N3 C10 C6 177.8(6) . . ?
N3 C10 Cs1 74.0(4) . . ?
C6 C10 Cs1 104.1(3) . . ?
N4 C11 C12 122.9(5) . . ?
C13 C12 C11 121.8(5) . . ?
C12 C13 C14 116.7(5) . . ?
C12 C13 C19 123.5(6) . . ?
C14 C13 C19 119.8(6) . . ?
N5 C14 C18 123.4(5) . . ?
N5 C14 C13 118.6(5) . . ?
C18 C14 C13 118.0(5) . . ?
N5 C15 C16 126.9(5) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 C20 119.1(5) . . ?
C15 C16 C20 120.9(5) . . ?
O2 C17 C16 125.6(5) . . ?
O2 C17 C18 120.2(5) . . ?
C16 C17 C18 114.1(5) . . ?
N4 C18 C14 124.2(5) . . ?
N4 C18 C17 114.9(5) . . ?
C14 C18 C17 120.9(5) . . ?
N6 C20 C16 179.2(8) . . ?
N6 C20 Cs1 70.5(4) . . ?
C16 C20 Cs1 110.2(4) . . ?
N7 C21 C22 123.3(6) . . ?
C23 C22 C21 121.1(7) . . ?
C22 C23 C24 117.8(5) . . ?
C22 C23 C29 121.9(7) . . ?
C24 C23 C29 120.3(7) . . ?
N8 C24 C23 120.0(5) . . ?
N8 C24 C28 122.4(6) . . ?
C23 C24 C28 117.7(6) . . ?
N8 C25 C26 126.6(6) . . ?
C27 C26 C30 120.0(6) . . ?
C27 C26 C25 119.8(6) . . ?
C30 C26 C25 120.1(6) . . ?
O3 C27 C26 125.8(6) . . ?
O3 C27 C28 119.6(5) . . ?
C26 C27 C28 114.6(5) . . ?
N7 C28 C24 123.6(6) . . ?
N7 C28 C27 116.1(5) . . ?
C24 C28 C27 120.3(5) . . ?
N9 C30 C26 176.3(8) . . ?
N9 C30 Cs1 81.9(5) . . ?
C26 C30 Cs1 99.2(4) . . ?
N10 C31 C32 123.0(6) . . ?
C33 C32 C31 121.2(5) . . ?
C32 C33 C34 117.4(6) . . ?
C32 C33 C39 123.0(6) . . ?
C34 C33 C39 119.5(6) . . ?
N11 C34 C38 122.7(5) . . ?
N11 C34 C33 119.9(5) . . ?
C38 C34 C33 117.4(5) . . ?
N11 C35 C36 125.3(6) . . ?
C35 C36 C37 120.5(5) . . ?
C35 C36 C40 122.1(5) . . ?
C37 C36 C40 117.4(5) . . ?
O4 C37 C36 125.2(5) . . ?
O4 C37 C38 120.7(4) . . ?
C36 C37 C38 114.1(5) . . ?
N10 C38 C34 123.9(5) . . ?
N10 C38 C37 115.3(5) . . ?
C34 C38 C37 120.8(5) . . ?
N12 C40 C36 178.1(8) 4_565 . ?
N13 C41 C42 123.7(6) . . ?
C43 C42 C41 120.8(5) . . ?
C42 C43 C44 117.4(5) . . ?
C42 C43 C49 123.1(6) . . ?
C44 C43 C49 119.4(6) . . ?
N14 C44 C48 122.6(5) . . ?
N14 C44 C43 119.6(5) . . ?
C48 C44 C43 117.8(5) . . ?
N14 C45 C46 125.1(5) . . ?
N14 C45 Cs1 99.6(3) . 3_757 ?
C46 C45 Cs1 107.2(4) . 3_757 ?
C47 C46 C45 119.9(5) . . ?
C47 C46 C50 116.5(5) . . ?
C45 C46 C50 123.4(5) . . ?
O5 C47 C46 123.8(5) . . ?
O5 C47 C48 120.6(4) . . ?
C46 C47 C48 115.5(4) . . ?
N13 C48 C44 123.7(5) . . ?
N13 C48 C47 116.2(4) . . ?
C44 C48 C47 120.1(5) . . ?
N15 C50 C46 173.6(6) . . ?
N15 C50 Cs2 69.2(4) . . ?
C46 C50 Cs2 105.3(3) . . ?
N16 C51 C52 123.4(6) . . ?
C53 C52 C51 121.2(5) . . ?
C52 C53 C54 117.8(5) . . ?
C52 C53 C59 122.2(5) . . ?
C54 C53 C59 120.0(6) . . ?
N17 C54 C58 123.4(5) . . ?
N17 C54 C53 120.1(5) . . ?
C58 C54 C53 116.6(5) . . ?
N17 C55 C56 125.3(5) . . ?
C57 C56 C55 119.9(5) . . ?
C57 C56 C60 119.8(5) . . ?
C55 C56 C60 120.3(5) . . ?
O6 C57 C56 124.8(5) . . ?
O6 C57 C58 120.0(4) . . ?
C56 C57 C58 115.1(4) . . ?
N16 C58 C54 125.6(5) . . ?
N16 C58 C57 115.0(4) . . ?
C54 C58 C57 119.4(5) . . ?
N18 C60 C56 179.0(7) . . ?
N18 C60 Cs2 66.9(4) . . ?
C56 C60 Cs2 112.5(3) . . ?
N19 C61 C62 123.9(6) . . ?
C63 C62 C61 120.4(6) . . ?
C62 C63 C64 118.0(6) . . ?
C62 C63 C69 122.4(6) . . ?
C64 C63 C69 119.6(7) . . ?
N20 C64 C68 123.1(5) . . ?
N20 C64 C63 119.9(5) . . ?
C68 C64 C63 117.0(6) . . ?
N20 C65 C66 126.8(6) . . ?
C65 C66 C67 119.8(5) . . ?
C65 C66 C70 121.0(5) . . ?
C67 C66 C70 119.0(5) . . ?
O7 C67 C66 125.7(4) . . ?
O7 C67 C68 119.8(5) . . ?
C66 C67 C68 114.5(5) . . ?
N19 C68 C64 123.9(5) . . ?
N19 C68 C67 116.0(5) . . ?
C64 C68 C67 120.0(5) . . ?
N21 C70 C66 178.9(6) . . ?
N22 C71 C72 122.3(5) . . ?
C73 C72 C71 121.8(5) . . ?
C72 C73 C74 117.3(5) . . ?
C72 C73 C79 122.8(5) . . ?
C74 C73 C79 119.8(5) . . ?
N23 C74 C78 123.0(5) . . ?
N23 C74 C73 119.6(5) . . ?
C78 C74 C73 117.4(4) . . ?
N23 C75 C76 125.7(5) . . ?
C75 C76 C77 120.7(5) . . ?
C75 C76 C80 122.7(5) . . ?
C77 C76 C80 116.6(5) . . ?
O8 C77 C76 125.6(5) . . ?
O8 C77 C78 120.2(4) . . ?
C76 C77 C78 114.3(4) . . ?
N22 C78 C74 123.9(4) . . ?
N22 C78 C77 115.6(4) . . ?
C74 C78 C77 120.5(4) . . ?
N24 C80 C76 176.7(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB N3 0.960(10) 2.7(2) 3.103(16) 104(14) .
O1W H1WA N9 0.961(10) 2.05(12) 2.873(18) 143(17) .

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        73.94
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         1.175
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.114
