# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1042130'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H110 Cl2 Dy6 N10 O30'
_chemical_formula_weight         2809.74

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'
Cl Cl 0.1484 0.1585 '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                   12.4846(3)
_cell_length_b                   14.5722(2)
_cell_length_c                   15.5223(2)
_cell_angle_alpha                79.1570(10)
_cell_angle_beta                 67.587(2)
_cell_angle_gamma                69.131(2)
_cell_volume                     2434.88(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1366
_exptl_absorpt_coefficient_mu    4.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4398
_exptl_absorpt_correction_T_max  0.5813
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16896
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         26.00
_reflns_number_total             9574
_reflns_number_gt                8398
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0256P)²+4.4625P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9574
_refine_ls_number_parameters     612
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.061
_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 0.05946(2) 0.078143(15) 0.292891(15) 0.01654(6) Uani 1 1 d . . .
Dy2 Dy 0.161601(19) 0.261730(15) 0.323912(16) 0.01576(6) Uani 1 1 d . . .
Dy3 Dy 0.111213(19) 0.065108(15) 0.502283(15) 0.01571(6) Uani 1 1 d . . .
O1 O 0.0105(3) 0.1861(2) 0.4113(2) 0.0158(7) Uani 1 1 d . . .
H1 H -0.0628 0.2213 0.4365 0.019 Uiso 1 1 d R . .
O2 O -0.0813(3) 0.0392(2) 0.5819(2) 0.0178(7) Uani 1 1 d . . .
H2 H -0.1407 0.0916 0.5978 0.021 Uiso 1 1 d R . .
O3 O 0.0455(3) -0.0347(3) 0.2178(3) 0.0324(9) Uani 1 1 d . . .
O4 O -0.0886(4) -0.1026(3) 0.1699(3) 0.0391(10) Uani 1 1 d . . .
O5 O 0.2218(3) 0.0852(2) 0.3324(2) 0.0180(7) Uani 1 1 d . . .
O6 O 0.2326(3) 0.3747(2) 0.2296(2) 0.0223(8) Uani 1 1 d . . .
O7 O 0.2110(3) 0.5573(3) 0.1620(3) 0.0340(9) Uani 1 1 d . . .
O8 O -0.1231(3) -0.2121(2) 0.7937(2) 0.0197(7) Uani 1 1 d . . .
O9 O -0.3126(3) -0.2472(3) 0.9354(3) 0.0351(9) Uani 1 1 d . . .
O10 O 0.1961(3) 0.1952(2) 0.4625(2) 0.0210(7) Uani 1 1 d . . .
O11 O 0.1732(3) 0.3783(2) 0.4276(3) 0.0257(8) Uani 1 1 d . . .
O12 O 0.1268(3) -0.0643(2) 0.6077(2) 0.0250(8) Uani 1 1 d D . .
O13 O -0.0213(3) 0.3965(2) 0.3401(3) 0.0269(8) Uani 1 1 d . . .
H13A H -0.0795 0.3951 0.3912 0.032 Uiso 1 1 d R . .
O14 O 0.0334(3) 0.1547(2) 0.6372(3) 0.0291(9) Uani 1 1 d . . .
H14B H 0.0406 0.1186 0.6859 0.035 Uiso 1 1 d R . .
N1 N 0.2654(4) 0.0052(3) 0.1725(3) 0.0238(9) Uani 1 1 d . . .
N2 N 0.3856(3) 0.1894(3) 0.2680(3) 0.0196(9) Uani 1 1 d . . .
N3 N 0.3064(4) 0.0123(3) 0.5389(3) 0.0223(9) Uani 1 1 d . . .
N4 N 0.1142(4) -0.2015(4) 0.7516(4) 0.0489(16) Uani 1 1 d D . .
C1 C 0.0901(5) -0.0644(4) 0.1342(4) 0.0282(12) Uani 1 1 d . . .
C2 C 0.2078(5) -0.0651(4) 0.0721(4) 0.0294(12) Uani 1 1 d . . .
C3 C 0.2493(6) -0.0974(4) -0.0188(4) 0.0374(14) Uani 1 1 d . . .
H3A H 0.3290 -0.0991 -0.0601 0.045 Uiso 1 1 calc R . .
C4 C 0.1764(6) -0.1263(4) -0.0483(4) 0.0409(15) Uani 1 1 d . . .
H4A H 0.2039 -0.1444 -0.1107 0.049 Uiso 1 1 calc R . .
C5 C 0.0616(6) -0.1289(4) 0.0133(4) 0.0360(14) Uani 1 1 d . . .
H5A H 0.0119 -0.1504 -0.0068 0.043 Uiso 1 1 calc R . .
C6 C 0.0202(5) -0.1005(4) 0.1031(4) 0.0295(12) Uani 1 1 d . . .
C7 C -0.1627(6) -0.1440(5) 0.1466(5) 0.0491(17) Uani 1 1 d . . .
H7A H -0.2378 -0.1411 0.2000 0.074 Uiso 1 1 calc R . .
H7B H -0.1173 -0.2126 0.1315 0.074 Uiso 1 1 calc R . .
H7C H -0.1832 -0.1063 0.0926 0.074 Uiso 1 1 calc R . .
C8 C 0.2896(5) -0.0345(4) 0.0972(4) 0.0288(12) Uani 1 1 d . . .
H8A H 0.3700 -0.0449 0.0533 0.035 Uiso 1 1 calc R . .
C9 C 0.3635(4) 0.0318(4) 0.1809(4) 0.0267(12) Uani 1 1 d . . .
H9A H 0.3637 0.0975 0.1494 0.032 Uiso 1 1 calc R . .
H9B H 0.4432 -0.0165 0.1499 0.032 Uiso 1 1 calc R . .
C10 C 0.3457(4) 0.0333(3) 0.2839(3) 0.0213(11) Uani 1 1 d . . .
H10A H 0.3656 -0.0358 0.3114 0.026 Uiso 1 1 calc R . .
C11 C 0.4278(4) 0.0833(3) 0.2952(4) 0.0209(11) Uani 1 1 d . . .
H11A H 0.4245 0.0744 0.3609 0.025 Uiso 1 1 calc R . .
H11B H 0.5133 0.0533 0.2552 0.025 Uiso 1 1 calc R . .
C12 C 0.4678(4) 0.2314(4) 0.2221(3) 0.0218(11) Uani 1 1 d . . .
H12A H 0.5502 0.1906 0.2085 0.026 Uiso 1 1 calc R . .
C13 C 0.4490(4) 0.3329(4) 0.1891(3) 0.0208(11) Uani 1 1 d . . .
C14 C 0.5536(5) 0.3641(4) 0.1468(4) 0.0267(12) Uani 1 1 d . . .
H14A H 0.6320 0.3184 0.1416 0.032 Uiso 1 1 calc R . .
C15 C 0.5428(5) 0.4597(4) 0.1131(4) 0.0332(13) Uani 1 1 d . . .
H15A H 0.6134 0.4803 0.0864 0.040 Uiso 1 1 calc R . .
C16 C 0.4296(5) 0.5264(4) 0.1176(4) 0.0308(13) Uani 1 1 d . . .
H16A H 0.4232 0.5925 0.0939 0.037 Uiso 1 1 calc R . .
C17 C 0.3260(5) 0.4978(4) 0.1563(4) 0.0267(12) Uani 1 1 d . . .
C18 C 0.3324(5) 0.3995(4) 0.1938(4) 0.0228(11) Uani 1 1 d . . .
C19 C 0.2001(5) 0.6526(4) 0.1164(4) 0.0377(14) Uani 1 1 d . . .
H19A H 0.1149 0.6863 0.1210 0.056 Uiso 1 1 calc R . .
H19B H 0.2519 0.6467 0.0505 0.056 Uiso 1 1 calc R . .
H19C H 0.2259 0.6905 0.1462 0.056 Uiso 1 1 calc R . .
C20 C 0.2504(4) 0.2293(4) 0.5021(4) 0.0211(11) Uani 1 1 d . . .
C21 C 0.3214(5) 0.1708(4) 0.5548(4) 0.0274(12) Uani 1 1 d . . .
C22 C 0.3734(5) 0.2151(4) 0.5950(4) 0.0351(14) Uani 1 1 d . . .
H22A H 0.4201 0.1755 0.6325 0.042 Uiso 1 1 calc R . .
C23 C 0.3583(5) 0.3139(4) 0.5813(4) 0.0386(15) Uani 1 1 d . . .
H23A H 0.3925 0.3427 0.6101 0.046 Uiso 1 1 calc R . .
C24 C 0.2918(5) 0.3723(4) 0.5242(4) 0.0305(13) Uani 1 1 d . . .
H24A H 0.2827 0.4406 0.5127 0.037 Uiso 1 1 calc R . .
C25 C 0.2404(4) 0.3303(4) 0.4855(4) 0.0238(11) Uani 1 1 d . . .
C26 C 0.1541(5) 0.4824(4) 0.4077(4) 0.0342(14) Uani 1 1 d . . .
H26A H 0.1105 0.5161 0.4661 0.051 Uiso 1 1 calc R . .
H26B H 0.1056 0.5078 0.3664 0.051 Uiso 1 1 calc R . .
H26C H 0.2331 0.4941 0.3770 0.051 Uiso 1 1 calc R . .
C27 C 0.3471(4) 0.0644(4) 0.5688(4) 0.0271(12) Uani 1 1 d . . .
H27A H 0.3994 0.0303 0.6036 0.033 Uiso 1 1 calc R . .
C28 C 0.3420(4) -0.0927(4) 0.5628(4) 0.0362(15) Uani 1 1 d D . .
H28A H 0.4098 -0.1127 0.5876 0.043 Uiso 1 1 calc R . .
H28B H 0.3678 -0.1304 0.5076 0.043 Uiso 1 1 calc R . .
C29 C 0.2275(5) -0.1092(6) 0.6372(6) 0.081(3) Uani 1 1 d DU . .
H29A H 0.2105 -0.0641 0.6853 0.097 Uiso 1 1 calc R . .
C43 C 0.2335(6) -0.1981(6) 0.6893(6) 0.093(3) Uani 1 1 d DU . .
H43A H 0.2866 -0.2080 0.7263 0.112 Uiso 1 1 calc R . .
H43B H 0.2707 -0.2523 0.6466 0.112 Uiso 1 1 calc R . .
C30 C -0.1039(4) -0.2650(3) 0.8712(3) 0.0176(10) Uani 1 1 d . . .
C31 C 0.0124(5) -0.2982(4) 0.8790(4) 0.0270(12) Uani 1 1 d . . .
C32 C 0.0311(6) -0.3595(4) 0.9569(4) 0.0331(13) Uani 1 1 d . . .
H32A H 0.1108 -0.3855 0.9604 0.040 Uiso 1 1 calc R . .
C33 C -0.0643(6) -0.3822(4) 1.0281(4) 0.0406(15) Uani 1 1 d . . .
H33A H -0.0507 -0.4232 1.0808 0.049 Uiso 1 1 calc R . .
C34 C -0.1803(6) -0.3448(4) 1.0226(4) 0.0360(14) Uani 1 1 d . . .
H34A H -0.2468 -0.3589 1.0724 0.043 Uiso 1 1 calc R . .
C35 C -0.2002(5) -0.2872(4) 0.9452(4) 0.0288(12) Uani 1 1 d . . .
C36 C -0.4113(6) -0.2744(5) 1.0046(4) 0.0449(16) Uani 1 1 d . . .
H36A H -0.4855 -0.2417 0.9889 0.067 Uiso 1 1 calc R . .
H36B H -0.4236 -0.2543 1.0654 0.067 Uiso 1 1 calc R . .
H36C H -0.3930 -0.3459 1.0074 0.067 Uiso 1 1 calc R . .
C37 C 0.1171(5) -0.2735(5) 0.8113(4) 0.0362(14) Uani 1 1 d . . .
H37A H 0.1952 -0.3153 0.8118 0.043 Uiso 1 1 calc R . .
C38 C -0.0486(5) 0.4804(4) 0.2768(4) 0.0324(13) Uani 1 1 d . . .
H38A H -0.0906 0.5402 0.3114 0.049 Uiso 1 1 calc R . .
H38B H -0.1012 0.4718 0.2475 0.049 Uiso 1 1 calc R . .
H38C H 0.0275 0.4860 0.2284 0.049 Uiso 1 1 calc R . .
C39 C -0.0221(6) 0.2563(4) 0.6534(5) 0.0457(17) Uani 1 1 d . . .
H39A H 0.0146 0.2747 0.6905 0.068 Uiso 1 1 calc R . .
H39B H -0.1098 0.2695 0.6873 0.068 Uiso 1 1 calc R . .
H39C H -0.0095 0.2949 0.5935 0.068 Uiso 1 1 calc R . .
Cl1 Cl 0.75050(11) 0.36167(9) 0.48647(10) 0.0290(3) Uani 1 1 d . . .
C40 C -0.3703(9) 0.2433(6) 0.7187(6) 0.087(3) Uani 1 1 d . . .
H40A H -0.3589 0.3079 0.7107 0.104 Uiso 1 1 calc R . .
H40B H -0.3386 0.2029 0.7671 0.104 Uiso 1 1 calc R . .
H40C H -0.4574 0.2515 0.7375 0.104 Uiso 1 1 calc R . .
O15 O -0.3062(4) 0.1959(3) 0.6326(4) 0.0622(14) Uani 1 1 d . . .
H15D H -0.2881 0.2391 0.5895 0.075 Uiso 1 1 d R . .
C41 C 0.4707(6) 0.5399(5) -0.3621(5) 0.0521(18) Uani 1 1 d . . .
H41A H 0.4275 0.5872 -0.4012 0.063 Uiso 1 1 calc R . .
H41B H 0.5375 0.4882 -0.4005 0.063 Uiso 1 1 calc R . .
H41C H 0.5038 0.5738 -0.3345 0.063 Uiso 1 1 calc R . .
C42 C 0.3887(7) 0.4971(7) -0.2902(6) 0.065(2) Uani 1 1 d . . .
N5 N 0.3252(7) 0.4581(7) -0.2299(5) 0.089(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.275(4) . ?
Dy1 O12 2.304(3) 2_556 ?
Dy1 O8 2.357(3) 2_556 ?
Dy1 O2 2.366(3) 2_556 ?
Dy1 O5 2.370(3) . ?
Dy1 O1 2.403(3) . ?
Dy1 N4 2.511(5) 2_556 ?
Dy1 N1 2.524(4) . ?
Dy1 Dy3 3.8095(3) 2_556 ?
Dy2 O6 2.187(3) . ?
Dy2 O10 2.320(3) . ?
Dy2 O8 2.346(3) 2_556 ?
Dy2 O1 2.362(3) . ?
Dy2 O13 2.385(3) . ?
Dy2 O5 2.402(3) . ?
Dy2 N2 2.466(4) . ?
Dy2 O11 2.623(3) . ?
Dy3 O12 2.257(3) . ?
Dy3 O1 2.349(3) . ?
Dy3 O10 2.364(3) . ?
Dy3 O14 2.369(3) . ?
Dy3 O2 2.378(3) . ?
Dy3 O2 2.383(3) 2_556 ?
Dy3 O5 2.483(3) . ?
Dy3 N3 2.532(4) . ?
Dy3 Dy1 3.8095(3) 2_556 ?
Dy3 Dy3 3.9079(4) 2_556 ?
O1 H1 0.8500 . ?
O2 Dy1 2.366(3) 2_556 ?
O2 Dy3 2.383(3) 2_556 ?
O2 H2 0.8499 . ?
O3 C1 1.292(6) . ?
O4 C6 1.365(7) . ?
O4 C7 1.443(7) . ?
O5 C10 1.423(5) . ?
O6 C18 1.307(6) . ?
O7 C17 1.366(6) . ?
O7 C19 1.419(6) . ?
O8 C30 1.355(6) . ?
O8 Dy2 2.346(3) 2_556 ?
O8 Dy1 2.357(3) 2_556 ?
O9 C35 1.370(7) . ?
O9 C36 1.417(6) . ?
O10 C20 1.325(6) . ?
O11 C25 1.386(6) . ?
O11 C26 1.440(6) . ?
O12 C29 1.398(6) . ?
O12 Dy1 2.304(3) 2_556 ?
O13 C38 1.443(6) . ?
O13 H13A 0.8501 . ?
O14 C39 1.418(6) . ?
O14 H14B 0.8500 . ?
N1 C8 1.286(6) . ?
N1 C9 1.465(6) . ?
N2 C12 1.289(6) . ?
N2 C11 1.479(6) . ?
N3 C27 1.279(7) . ?
N3 C28 1.450(6) . ?
N4 C37 1.263(7) . ?
N4 C43 1.446(7) . ?
N4 Dy1 2.511(5) 2_556 ?
C1 C2 1.415(8) . ?
C1 C6 1.419(8) . ?
C2 C3 1.414(7) . ?
C2 C8 1.445(8) . ?
C3 C4 1.371(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.397(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(8) . ?
C5 H5A 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9500 . ?
C9 C10 1.531(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.526(7) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.436(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.414(7) . ?
C13 C18 1.417(7) . ?
C14 C15 1.370(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.428(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.392(7) . ?
C20 C25 1.414(7) . ?
C21 C22 1.410(8) . ?
C21 C27 1.458(7) . ?
C22 C23 1.370(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.404(8) . ?
C23 H23A 0.9500 . ?
C24 C25 1.365(7) . ?
C24 H24A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9500 . ?
C28 C29 1.522(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C43 1.386(7) . ?
C29 H29A 1.0000 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C30 C35 1.398(7) . ?
C30 C31 1.403(7) . ?
C31 C32 1.405(7) . ?
C31 C37 1.444(8) . ?
C32 C33 1.374(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.385(9) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(8) . ?
C34 H34A 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 O15 1.429(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O15 H15D 0.8500 . ?
C41 C42 1.416(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N5 1.176(10) . ?

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
O3 Dy1 O12 81.10(13) . 2_556 ?
O3 Dy1 O8 119.55(12) . 2_556 ?
O12 Dy1 O8 133.14(11) 2_556 2_556 ?
O3 Dy1 O2 90.34(12) . 2_556 ?
O12 Dy1 O2 68.80(11) 2_556 2_556 ?
O8 Dy1 O2 142.67(11) 2_556 2_556 ?
O3 Dy1 O5 131.69(12) . . ?
O12 Dy1 O5 128.02(12) 2_556 . ?
O8 Dy1 O5 71.51(11) 2_556 . ?
O2 Dy1 O5 71.79(11) 2_556 . ?
O3 Dy1 O1 159.75(12) . . ?
O12 Dy1 O1 78.78(12) 2_556 . ?
O8 Dy1 O1 76.92(11) 2_556 . ?
O2 Dy1 O1 80.23(10) 2_556 . ?
O5 Dy1 O1 62.14(10) . . ?
O3 Dy1 N4 87.84(18) . 2_556 ?
O12 Dy1 N4 68.01(13) 2_556 2_556 ?
O8 Dy1 N4 71.19(14) 2_556 2_556 ?
O2 Dy1 N4 136.51(13) 2_556 2_556 ?
O5 Dy1 N4 135.75(16) . 2_556 ?
O1 Dy1 N4 86.84(16) . 2_556 ?
O3 Dy1 N1 71.41(13) . . ?
O12 Dy1 N1 149.71(13) 2_556 . ?
O8 Dy1 N1 73.71(12) 2_556 . ?
O2 Dy1 N1 98.28(12) 2_556 . ?
O5 Dy1 N1 67.58(12) . . ?
O1 Dy1 N1 127.44(12) . . ?
N4 Dy1 N1 121.94(15) 2_556 . ?
O3 Dy1 Dy3 78.79(9) . 2_556 ?
O12 Dy1 Dy3 32.98(7) 2_556 2_556 ?
O8 Dy1 Dy3 158.72(8) 2_556 2_556 ?
O2 Dy1 Dy3 36.68(8) 2_556 2_556 ?
O5 Dy1 Dy3 105.34(8) . 2_556 ?
O1 Dy1 Dy3 83.05(7) . 2_556 ?
N4 Dy1 Dy3 100.84(10) 2_556 2_556 ?
N1 Dy1 Dy3 125.44(9) . 2_556 ?
O6 Dy2 O10 126.21(12) . . ?
O6 Dy2 O8 91.90(12) . 2_556 ?
O10 Dy2 O8 137.86(11) . 2_556 ?
O6 Dy2 O1 155.28(11) . . ?
O10 Dy2 O1 72.57(11) . . ?
O8 Dy2 O1 77.95(11) 2_556 . ?
O6 Dy2 O13 78.73(12) . . ?
O10 Dy2 O13 115.04(12) . . ?
O8 Dy2 O13 86.86(12) 2_556 . ?
O1 Dy2 O13 78.25(11) . . ?
O6 Dy2 O5 135.71(11) . . ?
O10 Dy2 O5 68.72(11) . . ?
O8 Dy2 O5 71.13(11) 2_556 . ?
O1 Dy2 O5 62.27(10) . . ?
O13 Dy2 O5 137.63(11) . . ?
O6 Dy2 N2 73.98(12) . . ?
O10 Dy2 N2 78.74(12) . . ?
O8 Dy2 N2 98.40(12) 2_556 . ?
O1 Dy2 N2 129.41(11) . . ?
O13 Dy2 N2 152.34(12) . . ?
O5 Dy2 N2 68.81(12) . . ?
O6 Dy2 O11 72.89(12) . . ?
O10 Dy2 O11 61.91(11) . . ?
O8 Dy2 O11 159.51(11) 2_556 . ?
O1 Dy2 O11 110.24(11) . . ?
O13 Dy2 O11 76.92(12) . . ?
O5 Dy2 O11 129.35(11) . . ?
N2 Dy2 O11 90.63(12) . . ?
O12 Dy3 O1 153.85(11) . . ?
O12 Dy3 O10 131.57(12) . . ?
O1 Dy3 O10 72.01(11) . . ?
O12 Dy3 O14 82.17(13) . . ?
O1 Dy3 O14 97.87(12) . . ?
O10 Dy3 O14 72.74(12) . . ?
O12 Dy3 O2 69.35(11) . . ?
O1 Dy3 O2 85.06(11) . . ?
O10 Dy3 O2 139.00(11) . . ?
O14 Dy3 O2 77.50(12) . . ?
O12 Dy3 O2 85.03(12) . 2_556 ?
O1 Dy3 O2 80.99(10) . 2_556 ?
O10 Dy3 O2 135.60(11) . 2_556 ?
O14 Dy3 O2 147.14(12) . 2_556 ?
O2 Dy3 O2 69.66(12) . 2_556 ?
O12 Dy3 O5 132.90(11) . . ?
O1 Dy3 O5 61.23(10) . . ?
O10 Dy3 O5 66.69(11) . . ?
O14 Dy3 O5 138.34(11) . . ?
O2 Dy3 O5 130.08(11) . . ?
O2 Dy3 O5 69.55(11) 2_556 . ?
O12 Dy3 N3 66.38(12) . . ?
O1 Dy3 N3 139.72(12) . . ?
O10 Dy3 N3 69.69(12) . . ?
O14 Dy3 N3 82.41(13) . . ?
O2 Dy3 N3 133.27(12) . . ?
O2 Dy3 N3 119.47(12) 2_556 . ?
O5 Dy3 N3 92.01(12) . . ?
O12 Dy3 Dy1 33.76(8) . 2_556 ?
O1 Dy3 Dy1 121.40(7) . 2_556 ?
O10 Dy3 Dy1 143.52(8) . 2_556 ?
O14 Dy3 Dy1 71.83(9) . 2_556 ?
O2 Dy3 Dy1 36.47(8) . 2_556 ?
O2 Dy3 Dy1 80.76(8) 2_556 2_556 ?
O5 Dy3 Dy1 149.60(7) . 2_556 ?
N3 Dy3 Dy1 97.14(9) . 2_556 ?
O12 Dy3 Dy3 74.49(9) . 2_556 ?
O1 Dy3 Dy3 81.49(7) . 2_556 ?
O10 Dy3 Dy3 153.50(8) . 2_556 ?
O14 Dy3 Dy3 112.37(9) . 2_556 ?
O2 Dy3 Dy3 34.88(7) . 2_556 ?
O2 Dy3 Dy3 34.79(8) 2_556 2_556 ?
O5 Dy3 Dy3 100.29(7) . 2_556 ?
N3 Dy3 Dy3 135.81(9) . 2_556 ?
Dy1 Dy3 Dy3 54.039(6) 2_556 2_556 ?
Dy3 O1 Dy2 101.14(11) . . ?
Dy3 O1 Dy1 95.10(10) . . ?
Dy2 O1 Dy1 95.28(11) . . ?
Dy3 O1 H1 119.9 . . ?
Dy2 O1 H1 120.0 . . ?
Dy1 O1 H1 119.9 . . ?
Dy1 O2 Dy3 106.85(12) 2_556 . ?
Dy1 O2 Dy3 95.20(11) 2_556 2_556 ?
Dy3 O2 Dy3 110.34(12) . 2_556 ?
Dy1 O2 H2 114.3 2_556 . ?
Dy3 O2 H2 114.2 . . ?
Dy3 O2 H2 114.2 2_556 . ?
C1 O3 Dy1 137.4(3) . . ?
C6 O4 C7 117.5(5) . . ?
C10 O5 Dy1 122.0(3) . . ?
C10 O5 Dy2 117.8(3) . . ?
Dy1 O5 Dy2 95.10(11) . . ?
C10 O5 Dy3 125.9(3) . . ?
Dy1 O5 Dy3 92.53(11) . . ?
Dy2 O5 Dy3 96.30(11) . . ?
C18 O6 Dy2 140.4(3) . . ?
C17 O7 C19 116.8(4) . . ?
C30 O8 Dy2 128.3(3) . 2_556 ?
C30 O8 Dy1 131.2(3) . 2_556 ?
Dy2 O8 Dy1 96.97(12) 2_556 2_556 ?
C35 O9 C36 117.7(5) . . ?
C20 O10 Dy2 124.0(3) . . ?
C20 O10 Dy3 134.1(3) . . ?
Dy2 O10 Dy3 101.96(13) . . ?
C25 O11 C26 117.1(4) . . ?
C25 O11 Dy2 114.2(3) . . ?
C26 O11 Dy2 125.2(3) . . ?
C29 O12 Dy3 124.6(3) . . ?
C29 O12 Dy1 117.9(3) . 2_556 ?
Dy3 O12 Dy1 113.26(12) . 2_556 ?
C38 O13 Dy2 130.1(3) . . ?
C38 O13 H13A 114.8 . . ?
Dy2 O13 H13A 115.1 . . ?
C39 O14 Dy3 133.1(4) . . ?
C39 O14 H14B 113.5 . . ?
Dy3 O14 H14B 113.4 . . ?
C8 N1 C9 116.8(4) . . ?
C8 N1 Dy1 128.2(4) . . ?
C9 N1 Dy1 113.6(3) . . ?
C12 N2 C11 117.5(4) . . ?
C12 N2 Dy2 129.2(3) . . ?
C11 N2 Dy2 113.3(3) . . ?
C27 N3 C28 117.3(4) . . ?
C27 N3 Dy3 128.0(3) . . ?
C28 N3 Dy3 109.8(3) . . ?
C37 N4 C43 113.9(5) . . ?
C37 N4 Dy1 131.4(4) . 2_556 ?
C43 N4 Dy1 114.1(3) . 2_556 ?
O3 C1 C2 122.9(5) . . ?
O3 C1 C6 119.2(5) . . ?
C2 C1 C6 117.8(5) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 C8 117.5(5) . . ?
C1 C2 C8 122.9(5) . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 120.0(6) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.2(6) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
O4 C6 C5 125.2(5) . . ?
O4 C6 C1 113.4(5) . . ?
C5 C6 C1 121.3(5) . . ?
O4 C7 H7A 109.5 . . ?
O4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 127.1(5) . . ?
N1 C8 H8A 116.5 . . ?
C2 C8 H8A 116.5 . . ?
N1 C9 C10 110.3(4) . . ?
N1 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
O5 C10 C11 109.1(4) . . ?
O5 C10 C9 109.2(4) . . ?
C11 C10 C9 111.3(4) . . ?
O5 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
N2 C11 C10 108.9(4) . . ?
N2 C11 H11A 109.9 . . ?
C10 C11 H11A 109.9 . . ?
N2 C11 H11B 109.9 . . ?
C10 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N2 C12 C13 127.5(5) . . ?
N2 C12 H12A 116.3 . . ?
C13 C12 H12A 116.3 . . ?
C14 C13 C18 120.1(5) . . ?
C14 C13 C12 117.2(4) . . ?
C18 C13 C12 122.6(4) . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C17 C16 C15 120.6(5) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
O7 C17 C16 125.0(5) . . ?
O7 C17 C18 114.0(4) . . ?
C16 C17 C18 121.0(5) . . ?
O6 C18 C13 123.2(4) . . ?
O6 C18 C17 119.5(5) . . ?
C13 C18 C17 117.3(5) . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C20 C21 123.8(5) . . ?
O10 C20 C25 117.8(4) . . ?
C21 C20 C25 118.3(5) . . ?
C20 C21 C22 119.2(5) . . ?
C20 C21 C27 122.7(5) . . ?
C22 C21 C27 118.1(5) . . ?
C23 C22 C21 121.5(5) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C25 C24 C23 119.5(5) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 O11 126.0(5) . . ?
C24 C25 C20 121.9(5) . . ?
O11 C25 C20 112.1(4) . . ?
O11 C26 H26A 109.5 . . ?
O11 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O11 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C21 126.6(5) . . ?
N3 C27 H27A 116.7 . . ?
C21 C27 H27A 116.7 . . ?
N3 C28 C29 104.4(4) . . ?
N3 C28 H28A 110.9 . . ?
C29 C28 H28A 110.9 . . ?
N3 C28 H28B 110.9 . . ?
C29 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
C43 C29 O12 117.8(6) . . ?
C43 C29 C28 120.3(5) . . ?
O12 C29 C28 110.5(5) . . ?
C43 C29 H29A 101.3 . . ?
O12 C29 H29A 101.3 . . ?
C28 C29 H29A 101.3 . . ?
C29 C43 N4 111.8(6) . . ?
C29 C43 H43A 109.3 . . ?
N4 C43 H43A 109.3 . . ?
C29 C43 H43B 109.3 . . ?
N4 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
O8 C30 C35 120.4(5) . . ?
O8 C30 C31 121.0(4) . . ?
C35 C30 C31 118.7(5) . . ?
C30 C31 C32 119.3(5) . . ?
C30 C31 C37 124.2(5) . . ?
C32 C31 C37 116.5(5) . . ?
C33 C32 C31 121.0(6) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C35 C34 C33 120.6(6) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
O9 C35 C34 123.7(5) . . ?
O9 C35 C30 115.6(5) . . ?
C34 C35 C30 120.8(5) . . ?
O9 C36 H36A 109.5 . . ?
O9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C31 126.0(5) . . ?
N4 C37 H37A 117.0 . . ?
C31 C37 H37A 117.0 . . ?
O13 C38 H38A 109.5 . . ?
O13 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O13 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O14 C39 H39A 109.5 . . ?
O14 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O14 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O15 C40 H40A 109.5 . . ?
O15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C40 O15 H15D 108.0 . . ?
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 . . ?
N5 C42 C41 176.9(11) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.139
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1042131'
_audit_update_record             
;
2015-01-05 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H124 Dy6 N2 O34'
_chemical_formula_weight         2584.77

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'
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   P21/c

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

_cell_length_a                   13.4065(3)
_cell_length_b                   21.7010(4)
_cell_length_c                   17.9936(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.840(2)
_cell_angle_gamma                90.00
_cell_volume                     5157.95(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2524
_exptl_absorpt_coefficient_mu    4.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_T_max  0.6009
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24217
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.97
_diffrn_reflns_theta_max         25.10
_reflns_number_total             9168
_reflns_number_gt                7692
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0323P)²+45.2489P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9168
_refine_ls_number_parameters     543
_refine_ls_number_restraints     630
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.780
_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 0.36655(5) 0.44169(3) 0.49631(3) 0.03328(18) Uani 1 1 d . . .
Dy2 Dy 0.39718(5) 0.55402(3) 0.35751(3) 0.03500(18) Uani 1 1 d . . .
Dy3 Dy 0.21625(5) 0.43413(3) 0.30782(4) 0.0404(2) Uani 1 1 d . . .
O1 O 0.2414(10) 0.3776(6) 0.5402(8) 0.076(4) Uani 1 1 d . . .
O2 O 0.0770(8) 0.4642(6) 0.3644(6) 0.068(3) Uani 1 1 d . . .
O3 O 0.0754(9) 0.3964(6) 0.2333(6) 0.066(3) Uani 1 1 d . . .
O4 O 0.1726(10) 0.5272(5) 0.2521(6) 0.064(3) Uani 1 1 d . . .
O5 O 0.5104(9) 0.3646(5) 0.7196(6) 0.061(3) Uani 1 1 d . . .
O6 O 0.2329(9) 0.3717(6) 0.4165(6) 0.064(3) Uani 1 1 d . . .
O7 O 0.2664(11) 0.3271(6) 0.2840(8) 0.088(4) Uani 1 1 d . . .
O8 O 0.3956(9) 0.5189(5) 0.2341(6) 0.056(3) Uani 1 1 d . . .
O9 O 0.2630(8) 0.6100(5) 0.2920(6) 0.060(3) Uani 1 1 d . . .
O10 O 0.5983(8) 0.3585(5) 0.5707(6) 0.052(3) Uani 1 1 d . . .
O11 O 0.2980(9) 0.4380(6) 0.2037(6) 0.061(3) Uani 1 1 d . . .
O12 O 0.4458(8) 0.3455(5) 0.5033(6) 0.052(3) Uani 1 1 d . . .
O13 O 0.2600(6) 0.5078(4) 0.4091(5) 0.036(2) Uani 1 1 d . . .
O14 O 0.5331(6) 0.4718(4) 0.5083(5) 0.034(2) Uani 1 1 d . . .
O15 O 0.4314(7) 0.4451(5) 0.6236(5) 0.044(2) Uani 1 1 d . . .
O16 O 0.3891(7) 0.4455(4) 0.3666(5) 0.039(2) Uani 1 1 d . . .
O17 O -0.0655(12) 0.4355(8) 0.2619(10) 0.108(5) Uani 1 1 d . . .
N1 N 0.2621(9) 0.5135(6) 0.5617(6) 0.045(3) Uani 1 1 d . . .
C1 C 0.1865(13) 0.5838(9) 0.2534(9) 0.059(3) Uani 1 1 d U . .
C2 C 0.1054(14) 0.6262(8) 0.2093(10) 0.082(5) Uani 1 1 d DU . .
C3 C 0.1547(19) 0.6694(16) 0.1644(19) 0.265(8) Uani 1 1 d DU . .
H3A H 0.1036 0.6967 0.1360 0.398 Uiso 1 1 calc R . .
H3B H 0.1886 0.6462 0.1291 0.398 Uiso 1 1 calc R . .
H3C H 0.2046 0.6940 0.1979 0.398 Uiso 1 1 calc R . .
C4 C 0.054(3) 0.6582(16) 0.2586(13) 0.303(8) Uani 1 1 d DU . .
H4A H 0.0028 0.6850 0.2296 0.454 Uiso 1 1 calc R . .
H4B H 0.1023 0.6833 0.2931 0.454 Uiso 1 1 calc R . .
H4C H 0.0210 0.6287 0.2878 0.454 Uiso 1 1 calc R . .
C5 C 0.033(2) 0.5897(12) 0.1548(17) 0.206(8) Uani 1 1 d DU . .
H5A H -0.0186 0.6172 0.1272 0.310 Uiso 1 1 calc R . .
H5B H -0.0003 0.5589 0.1822 0.310 Uiso 1 1 calc R . .
H5C H 0.0691 0.5689 0.1192 0.310 Uiso 1 1 calc R . .
C6 C 0.3583(14) 0.4780(9) 0.1900(9) 0.059(3) Uani 1 1 d U . .
C7 C 0.3918(19) 0.4778(12) 0.1115(10) 0.092(5) Uani 1 1 d U . .
C8 C 0.504(2) 0.4609(18) 0.1267(16) 0.163(7) Uani 1 1 d U . .
H8A H 0.5301 0.4599 0.0790 0.244 Uiso 1 1 calc R . .
H8B H 0.5128 0.4202 0.1507 0.244 Uiso 1 1 calc R . .
H8C H 0.5417 0.4917 0.1603 0.244 Uiso 1 1 calc R . .
C9 C 0.383(3) 0.5420(14) 0.0801(13) 0.157(7) Uani 1 1 d U . .
H9A H 0.4044 0.5423 0.0305 0.235 Uiso 1 1 calc R . .
H9B H 0.4272 0.5697 0.1143 0.235 Uiso 1 1 calc R . .
H9C H 0.3131 0.5560 0.0749 0.235 Uiso 1 1 calc R . .
C10 C 0.336(3) 0.4302(16) 0.0612(14) 0.179(7) Uani 1 1 d U . .
H10A H 0.3583 0.4310 0.0122 0.268 Uiso 1 1 calc R . .
H10B H 0.2630 0.4389 0.0541 0.268 Uiso 1 1 calc R . .
H10C H 0.3489 0.3894 0.0841 0.268 Uiso 1 1 calc R . .
C11 C 0.5311(13) 0.3271(7) 0.5309(9) 0.054(4) Uani 1 1 d U . .
C12 C 0.5615(15) 0.2595(8) 0.5165(11) 0.069(4) Uani 1 1 d U . .
C13 C 0.655(2) 0.2602(11) 0.4810(18) 0.137(7) Uani 1 1 d U . .
H13A H 0.6747 0.2178 0.4717 0.206 Uiso 1 1 calc R . .
H13B H 0.7100 0.2806 0.5150 0.206 Uiso 1 1 calc R . .
H13C H 0.6411 0.2827 0.4331 0.206 Uiso 1 1 calc R . .
C14 C 0.583(2) 0.2270(10) 0.5926(14) 0.136(7) Uani 1 1 d U . .
H14A H 0.6024 0.1842 0.5854 0.204 Uiso 1 1 calc R . .
H14B H 0.5220 0.2278 0.6159 0.204 Uiso 1 1 calc R . .
H14C H 0.6383 0.2482 0.6255 0.204 Uiso 1 1 calc R . .
C15 C 0.4776(19) 0.2261(10) 0.4653(15) 0.118(6) Uani 1 1 d U . .
H15A H 0.4989 0.1838 0.4573 0.177 Uiso 1 1 calc R . .
H15B H 0.4627 0.2475 0.4167 0.177 Uiso 1 1 calc R . .
H15C H 0.4167 0.2254 0.4887 0.177 Uiso 1 1 calc R . .
C16 C 0.3789(12) 0.4316(8) 0.6773(8) 0.056(3) Uani 1 1 d U . .
C17 C 0.2873(13) 0.4610(9) 0.6828(9) 0.063(3) Uani 1 1 d U . .
C18 C 0.2383(15) 0.4476(10) 0.7444(10) 0.076(3) Uani 1 1 d U . .
H18A H 0.1778 0.4686 0.7497 0.092 Uiso 1 1 calc R . .
C19 C 0.2792(16) 0.4031(12) 0.7980(11) 0.093(3) Uani 1 1 d U . .
H19A H 0.2459 0.3935 0.8391 0.112 Uiso 1 1 calc R . .
C20 C 0.3678(15) 0.3735(11) 0.7906(10) 0.081(3) Uani 1 1 d U . .
H20A H 0.3944 0.3425 0.8258 0.097 Uiso 1 1 calc R . .
C21 C 0.4186(13) 0.3887(9) 0.7321(9) 0.063(3) Uani 1 1 d U . .
C22 C 0.5579(14) 0.3209(9) 0.7720(11) 0.079(5) Uani 1 1 d U . .
H22A H 0.5063 0.2970 0.7919 0.118 Uiso 1 1 calc R . .
H22B H 0.6011 0.3423 0.8136 0.118 Uiso 1 1 calc R . .
H22C H 0.5994 0.2932 0.7471 0.118 Uiso 1 1 calc R . .
C23 C 0.2410(12) 0.5079(9) 0.6290(8) 0.059(3) Uani 1 1 d U . .
H23A H 0.1933 0.5354 0.6442 0.071 Uiso 1 1 calc R . .
C24 C 0.2167(12) 0.5654(7) 0.5150(8) 0.050(3) Uani 1 1 d U . .
H24A H 0.2673 0.5986 0.5145 0.060 Uiso 1 1 calc R . .
H24B H 0.1586 0.5823 0.5356 0.060 Uiso 1 1 calc R . .
C25 C 0.1808(11) 0.5408(7) 0.4336(8) 0.045(3) Uani 1 1 d U . .
C26 C 0.0872(12) 0.4999(8) 0.4303(8) 0.054(3) Uani 1 1 d U . .
H26A H 0.0950 0.4727 0.4751 0.065 Uiso 1 1 calc R . .
H26B H 0.0262 0.5257 0.4298 0.065 Uiso 1 1 calc R . .
C27 C 0.125(2) 0.3017(13) 0.4748(16) 0.112(6) Uani 1 1 d U . .
C28 C 0.2049(17) 0.3529(11) 0.4752(14) 0.088(5) Uani 1 1 d U . .
C29 C -0.0167(18) 0.4064(10) 0.2185(12) 0.082(5) Uani 1 1 d U . .
C30 C 0.4729(13) 0.4106(8) 0.3452(9) 0.060(4) Uani 1 1 d U . .
H30A H 0.4734 0.4161 0.2912 0.090 Uiso 1 1 calc R . .
H30B H 0.4646 0.3668 0.3559 0.090 Uiso 1 1 calc R . .
H30C H 0.5370 0.4254 0.3741 0.090 Uiso 1 1 calc R . .
C33 C 0.252(2) 0.2913(13) 0.2198(16) 0.141(10) Uani 1 1 d U . .
H33A H 0.2823 0.2506 0.2314 0.212 Uiso 1 1 calc R . .
H33B H 0.2833 0.3112 0.1808 0.212 Uiso 1 1 calc R . .
H33C H 0.1789 0.2865 0.2014 0.212 Uiso 1 1 calc R . .
C34 C -0.077(3) 0.3231(15) 0.1357(19) 0.166(8) Uani 1 1 d U . .
H34A H -0.1219 0.3073 0.1692 0.249 Uiso 1 1 calc R . .
H34B H -0.0090 0.3067 0.1515 0.249 Uiso 1 1 calc R . .
H34C H -0.1032 0.3101 0.0838 0.249 Uiso 1 1 calc R . .
C35 C -0.173(3) 0.4237(17) 0.1178(19) 0.169(8) Uani 1 1 d U . .
H35A H -0.2171 0.4145 0.1544 0.254 Uiso 1 1 calc R . .
H35B H -0.2057 0.4104 0.0675 0.254 Uiso 1 1 calc R . .
H35C H -0.1601 0.4682 0.1172 0.254 Uiso 1 1 calc R . .
C36 C -0.075(2) 0.3902(13) 0.1394(15) 0.107(6) Uani 1 1 d U . .
C37 C 0.001(3) 0.4034(19) 0.0812(19) 0.176(8) Uani 1 1 d U . .
H37A H -0.0324 0.3937 0.0298 0.263 Uiso 1 1 calc R . .
H37B H 0.0619 0.3776 0.0942 0.263 Uiso 1 1 calc R . .
H37C H 0.0211 0.4469 0.0840 0.263 Uiso 1 1 calc R . .
C38 C 0.039(3) 0.310(2) 0.416(3) 0.238(9) Uani 1 1 d U . .
H38A H 0.0586 0.3021 0.3665 0.356 Uiso 1 1 calc R . .
H38B H 0.0140 0.3526 0.4168 0.356 Uiso 1 1 calc R . .
H38C H -0.0151 0.2815 0.4232 0.356 Uiso 1 1 calc R . .
C39 C 0.054(3) 0.3186(19) 0.536(2) 0.204(9) Uani 1 1 d U . .
H39A H 0.0030 0.2862 0.5361 0.307 Uiso 1 1 calc R . .
H39B H 0.0202 0.3581 0.5226 0.307 Uiso 1 1 calc R . .
H39C H 0.0956 0.3216 0.5862 0.307 Uiso 1 1 calc R . .
C40 C 0.178(3) 0.2439(17) 0.497(2) 0.197(9) Uani 1 1 d U . .
H40A H 0.2213 0.2332 0.4599 0.295 Uiso 1 1 calc R . .
H40B H 0.1284 0.2111 0.4986 0.295 Uiso 1 1 calc R . .
H40C H 0.2200 0.2487 0.5467 0.295 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O14 2.301(9) . ?
Dy1 O15 2.308(9) . ?
Dy1 O14 2.320(9) 3_666 ?
Dy1 O12 2.335(10) . ?
Dy1 O16 2.406(9) . ?
Dy1 O13 2.408(8) . ?
Dy1 O1 2.414(12) . ?
Dy1 N1 2.517(12) . ?
Dy1 O6 2.589(11) . ?
Dy1 C28 2.88(2) . ?
Dy1 Dy2 3.5636(8) . ?
Dy1 Dy3 3.6406(8) . ?
Dy2 O15 2.264(9) 3_666 ?
Dy2 O10 2.291(10) 3_666 ?
Dy2 O9 2.319(10) . ?
Dy2 O8 2.345(10) . ?
Dy2 O16 2.364(9) . ?
Dy2 O13 2.415(9) . ?
Dy2 O14 2.499(8) 3_666 ?
Dy2 O5 2.677(11) 3_666 ?
Dy2 Dy3 3.5652(9) . ?
Dy2 Dy1 3.7567(8) 3_666 ?
Dy3 O3 2.274(10) . ?
Dy3 O4 2.287(11) . ?
Dy3 O11 2.329(11) . ?
Dy3 O6 2.359(10) . ?
Dy3 O2 2.365(11) . ?
Dy3 O16 2.390(9) . ?
Dy3 O13 2.419(9) . ?
Dy3 O7 2.476(13) . ?
O1 C28 1.30(2) . ?
O2 C26 1.403(18) . ?
O3 C29 1.24(2) . ?
O4 C1 1.24(2) . ?
O5 C21 1.39(2) . ?
O5 C22 1.410(18) . ?
O5 Dy2 2.677(11) 3_666 ?
O6 C28 1.25(2) . ?
O7 C33 1.38(3) . ?
O8 C6 1.24(2) . ?
O9 C1 1.27(2) . ?
O10 C11 1.252(18) . ?
O10 Dy2 2.291(10) 3_666 ?
O11 C6 1.24(2) . ?
O12 C11 1.234(18) . ?
O13 C25 1.412(16) . ?
O14 O14 1.513(17) 3_666 ?
O14 Dy1 2.320(9) 3_666 ?
O14 Dy2 2.499(8) 3_666 ?
O15 C16 1.322(17) . ?
O15 Dy2 2.264(9) 3_666 ?
O16 C30 1.460(18) . ?
O17 C29 1.27(3) . ?
N1 C23 1.295(18) . ?
N1 C24 1.474(18) . ?
C1 C2 1.54(2) . ?
C2 C4 1.397(13) . ?
C2 C3 1.466(13) . ?
C2 C5 1.489(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.55(2) . ?
C7 C10 1.49(3) . ?
C7 C9 1.50(3) . ?
C7 C8 1.53(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.55(2) . ?
C12 C13 1.50(3) . ?
C12 C15 1.51(3) . ?
C12 C14 1.52(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.39(2) . ?
C16 C17 1.40(2) . ?
C17 C18 1.41(2) . ?
C17 C23 1.47(2) . ?
C18 C19 1.41(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.38(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.39(2) . ?
C20 H20A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9500 . ?
C24 C25 1.556(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.53(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C38 1.45(4) . ?
C27 C40 1.46(4) . ?
C27 C28 1.54(3) . ?
C27 C39 1.62(4) . ?
C29 C36 1.54(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.46(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.50(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.61(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
O14 Dy1 O15 72.7(3) . . ?
O14 Dy1 O14 38.2(4) . 3_666 ?
O15 Dy1 O14 83.5(3) . 3_666 ?
O14 Dy1 O12 79.8(3) . . ?
O15 Dy1 O12 83.4(4) . . ?
O14 Dy1 O12 117.6(3) 3_666 . ?
O14 Dy1 O16 78.5(3) . . ?
O15 Dy1 O16 150.8(3) . . ?
O14 Dy1 O16 76.6(3) 3_666 . ?
O12 Dy1 O16 87.2(3) . . ?
O14 Dy1 O13 110.5(3) . . ?
O15 Dy1 O13 135.2(3) . . ?
O14 Dy1 O13 77.1(3) 3_666 . ?
O12 Dy1 O13 141.4(3) . . ?
O16 Dy1 O13 60.4(3) . . ?
O14 Dy1 O1 148.3(4) . . ?
O15 Dy1 O1 81.9(4) . . ?
O14 Dy1 O1 156.6(4) 3_666 . ?
O12 Dy1 O1 78.7(4) . . ?
O16 Dy1 O1 123.2(4) . . ?
O13 Dy1 O1 100.9(4) . . ?
O14 Dy1 N1 112.9(3) . . ?
O15 Dy1 N1 70.2(3) . . ?
O14 Dy1 N1 83.6(4) 3_666 . ?
O12 Dy1 N1 144.3(4) . . ?
O16 Dy1 N1 127.2(3) . . ?
O13 Dy1 N1 67.7(3) . . ?
O1 Dy1 N1 74.3(4) . . ?
O14 Dy1 O6 141.9(3) . . ?
O15 Dy1 O6 132.6(3) . . ?
O14 Dy1 O6 143.7(3) 3_666 . ?
O12 Dy1 O6 76.8(4) . . ?
O16 Dy1 O6 70.9(3) . . ?
O13 Dy1 O6 73.2(3) . . ?
O1 Dy1 O6 52.4(4) . . ?
N1 Dy1 O6 103.6(4) . . ?
O14 Dy1 C28 154.1(5) . . ?
O15 Dy1 C28 107.5(5) . . ?
O14 Dy1 C28 165.0(5) 3_666 . ?
O12 Dy1 C28 74.6(5) . . ?
O16 Dy1 C28 96.4(5) . . ?
O13 Dy1 C28 87.9(5) . . ?
O1 Dy1 C28 26.8(5) . . ?
N1 Dy1 C28 90.6(6) . . ?
O6 Dy1 C28 25.7(5) . . ?
O14 Dy1 Dy2 69.2(2) . . ?
O15 Dy1 Dy2 127.2(2) . . ?
O14 Dy1 Dy2 44.3(2) 3_666 . ?
O12 Dy1 Dy2 122.9(3) . . ?
O16 Dy1 Dy2 41.2(2) . . ?
O13 Dy1 Dy2 42.4(2) . . ?
O1 Dy1 Dy2 142.5(3) . . ?
N1 Dy1 Dy2 92.5(3) . . ?
O6 Dy1 Dy2 99.5(2) . . ?
C28 Dy1 Dy2 122.7(5) . . ?
O14 Dy1 Dy3 118.3(2) . . ?
O15 Dy1 Dy3 168.7(2) . . ?
O14 Dy1 Dy3 103.6(2) 3_666 . ?
O12 Dy1 Dy3 100.6(2) . . ?
O16 Dy1 Dy3 40.5(2) . . ?
O13 Dy1 Dy3 41.2(2) . . ?
O1 Dy1 Dy3 88.5(3) . . ?
N1 Dy1 Dy3 101.5(2) . . ?
O6 Dy1 Dy3 40.2(2) . . ?
C28 Dy1 Dy3 64.0(5) . . ?
Dy2 Dy1 Dy3 59.312(17) . . ?
O15 Dy2 O10 88.9(4) 3_666 3_666 ?
O15 Dy2 O9 138.7(4) 3_666 . ?
O10 Dy2 O9 78.2(4) 3_666 . ?
O15 Dy2 O8 89.4(4) 3_666 . ?
O10 Dy2 O8 143.0(4) 3_666 . ?
O9 Dy2 O8 78.9(4) . . ?
O15 Dy2 O16 93.1(3) 3_666 . ?
O10 Dy2 O16 141.6(3) 3_666 . ?
O9 Dy2 O16 121.1(4) . . ?
O8 Dy2 O16 75.5(3) . . ?
O15 Dy2 O13 139.9(3) 3_666 . ?
O10 Dy2 O13 94.4(3) 3_666 . ?
O9 Dy2 O13 80.6(4) . . ?
O8 Dy2 O13 110.2(3) . . ?
O16 Dy2 O13 60.9(3) . . ?
O15 Dy2 O14 69.8(3) 3_666 3_666 ?
O10 Dy2 O14 70.8(3) 3_666 3_666 ?
O9 Dy2 O14 137.6(3) . 3_666 ?
O8 Dy2 O14 141.6(3) . 3_666 ?
O16 Dy2 O14 74.0(3) . 3_666 ?
O13 Dy2 O14 73.7(3) . 3_666 ?
O15 Dy2 O5 61.6(3) 3_666 3_666 ?
O10 Dy2 O5 77.0(4) 3_666 3_666 ?
O9 Dy2 O5 77.2(4) . 3_666 ?
O8 Dy2 O5 69.7(4) . 3_666 ?
O16 Dy2 O5 136.3(3) . 3_666 ?
O13 Dy2 O5 157.4(3) . 3_666 ?
O14 Dy2 O5 121.3(3) 3_666 3_666 ?
O15 Dy2 Dy1 97.8(2) 3_666 . ?
O10 Dy2 Dy1 99.6(3) 3_666 . ?
O9 Dy2 Dy1 122.9(3) . . ?
O8 Dy2 Dy1 117.3(3) . . ?
O16 Dy2 Dy1 42.1(2) . . ?
O13 Dy2 Dy1 42.3(2) . . ?
O14 Dy2 Dy1 40.4(2) 3_666 . ?
O5 Dy2 Dy1 159.0(2) 3_666 . ?
O15 Dy2 Dy3 132.3(3) 3_666 . ?
O10 Dy2 Dy3 134.2(3) 3_666 . ?
O9 Dy2 Dy3 79.6(3) . . ?
O8 Dy2 Dy3 68.3(3) . . ?
O16 Dy2 Dy3 41.7(2) . . ?
O13 Dy2 Dy3 42.5(2) . . ?
O14 Dy2 Dy3 101.8(2) 3_666 . ?
O5 Dy2 Dy3 135.0(2) 3_666 . ?
Dy1 Dy2 Dy3 61.420(17) . . ?
O15 Dy2 Dy1 35.1(2) 3_666 3_666 ?
O10 Dy2 Dy1 69.3(3) 3_666 3_666 ?
O9 Dy2 Dy1 146.2(3) . 3_666 ?
O8 Dy2 Dy1 122.8(3) . 3_666 ?
O16 Dy2 Dy1 91.1(2) . 3_666 ?
O13 Dy2 Dy1 110.35(19) . 3_666 ?
O14 Dy2 Dy1 36.7(2) 3_666 3_666 ?
O5 Dy2 Dy1 86.4(2) 3_666 3_666 ?
Dy1 Dy2 Dy1 73.178(19) . 3_666 ?
Dy3 Dy2 Dy1 130.53(2) . 3_666 ?
O3 Dy3 O4 86.3(4) . . ?
O3 Dy3 O11 89.8(4) . . ?
O4 Dy3 O11 74.7(4) . . ?
O3 Dy3 O6 103.5(4) . . ?
O4 Dy3 O6 148.4(4) . . ?
O11 Dy3 O6 134.2(4) . . ?
O3 Dy3 O2 73.5(4) . . ?
O4 Dy3 O2 77.4(5) . . ?
O11 Dy3 O2 148.3(4) . . ?
O6 Dy3 O2 76.8(4) . . ?
O3 Dy3 O16 160.5(4) . . ?
O4 Dy3 O16 105.0(4) . . ?
O11 Dy3 O16 78.3(4) . . ?
O6 Dy3 O16 75.3(4) . . ?
O2 Dy3 O16 123.9(3) . . ?
O3 Dy3 O13 138.8(4) . . ?
O4 Dy3 O13 75.9(3) . . ?
O11 Dy3 O13 119.7(4) . . ?
O6 Dy3 O13 77.2(4) . . ?
O2 Dy3 O13 66.5(3) . . ?
O16 Dy3 O13 60.5(3) . . ?
O3 Dy3 O7 77.4(5) . . ?
O4 Dy3 O7 144.1(4) . . ?
O11 Dy3 O7 73.5(5) . . ?
O6 Dy3 O7 67.3(5) . . ?
O2 Dy3 O7 126.2(5) . . ?
O16 Dy3 O7 84.4(4) . . ?
O13 Dy3 O7 135.4(4) . . ?
O3 Dy3 Dy2 150.6(3) . . ?
O4 Dy3 Dy2 65.0(3) . . ?
O11 Dy3 Dy2 77.4(3) . . ?
O6 Dy3 Dy2 104.3(3) . . ?
O2 Dy3 Dy2 104.1(3) . . ?
O16 Dy3 Dy2 41.1(2) . . ?
O13 Dy3 Dy2 42.4(2) . . ?
O7 Dy3 Dy2 122.3(4) . . ?
O3 Dy3 Dy1 146.9(3) . . ?
O4 Dy3 Dy1 115.3(3) . . ?
O11 Dy3 Dy1 119.1(3) . . ?
O6 Dy3 Dy1 45.1(3) . . ?
O2 Dy3 Dy1 86.5(3) . . ?
O16 Dy3 Dy1 40.8(2) . . ?
O13 Dy3 Dy1 40.9(2) . . ?
O7 Dy3 Dy1 94.6(3) . . ?
Dy2 Dy3 Dy1 59.267(17) . . ?
C28 O1 Dy1 96.8(12) . . ?
C26 O2 Dy3 123.1(9) . . ?
C29 O3 Dy3 139.6(13) . . ?
C1 O4 Dy3 147.1(11) . . ?
C21 O5 C22 117.1(13) . . ?
C21 O5 Dy2 109.7(9) . 3_666 ?
C22 O5 Dy2 126.4(10) . 3_666 ?
C28 O6 Dy3 152.9(14) . . ?
C28 O6 Dy1 90.2(12) . . ?
Dy3 O6 Dy1 94.6(4) . . ?
C33 O7 Dy3 132.1(15) . . ?
C6 O8 Dy2 141.0(11) . . ?
C1 O9 Dy2 121.7(11) . . ?
C11 O10 Dy2 136.2(11) . 3_666 ?
C6 O11 Dy3 126.7(10) . . ?
C11 O12 Dy1 133.9(10) . . ?
C25 O13 Dy1 119.5(8) . . ?
C25 O13 Dy2 124.8(8) . . ?
Dy1 O13 Dy2 95.3(3) . . ?
C25 O13 Dy3 118.2(7) . . ?
Dy1 O13 Dy3 97.9(3) . . ?
Dy2 O13 Dy3 95.0(3) . . ?
O14 O14 Dy1 71.6(6) 3_666 . ?
O14 O14 Dy1 70.2(6) 3_666 3_666 ?
Dy1 O14 Dy1 141.8(4) . 3_666 ?
O14 O14 Dy2 118.8(7) 3_666 3_666 ?
Dy1 O14 Dy2 102.9(3) . 3_666 ?
Dy1 O14 Dy2 95.3(3) 3_666 3_666 ?
C16 O15 Dy2 123.0(9) . 3_666 ?
C16 O15 Dy1 124.1(9) . . ?
Dy2 O15 Dy1 110.5(4) 3_666 . ?
C30 O16 Dy2 116.9(9) . . ?
C30 O16 Dy3 124.1(9) . . ?
Dy2 O16 Dy3 97.1(3) . . ?
C30 O16 Dy1 117.9(8) . . ?
Dy2 O16 Dy1 96.7(3) . . ?
Dy3 O16 Dy1 98.8(3) . . ?
C23 N1 C24 118.1(13) . . ?
C23 N1 Dy1 127.4(11) . . ?
C24 N1 Dy1 114.5(8) . . ?
O4 C1 O9 123.9(15) . . ?
O4 C1 C2 119.5(16) . . ?
O9 C1 C2 116.5(16) . . ?
C4 C2 C3 110.5(13) . . ?
C4 C2 C5 110.2(13) . . ?
C3 C2 C5 106.4(12) . . ?
C4 C2 C1 110.6(15) . . ?
C3 C2 C1 108.8(16) . . ?
C5 C2 C1 110.2(16) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O8 C6 O11 125.6(15) . . ?
O8 C6 C7 115.9(18) . . ?
O11 C6 C7 118.5(17) . . ?
C10 C7 C9 115(2) . . ?
C10 C7 C8 109(3) . . ?
C9 C7 C8 107(3) . . ?
C10 C7 C6 111(2) . . ?
C9 C7 C6 108.9(19) . . ?
C8 C7 C6 105.5(18) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O12 C11 O10 125.4(14) . . ?
O12 C11 C12 119.3(15) . . ?
O10 C11 C12 115.2(14) . . ?
C13 C12 C15 109(2) . . ?
C13 C12 C14 110(2) . . ?
C15 C12 C14 109(2) . . ?
C13 C12 C11 108.8(17) . . ?
C15 C12 C11 111.4(16) . . ?
C14 C12 C11 107.5(16) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O15 C16 C21 118.6(15) . . ?
O15 C16 C17 122.2(14) . . ?
C21 C16 C17 119.1(15) . . ?
C16 C17 C18 119.5(16) . . ?
C16 C17 C23 123.1(15) . . ?
C18 C17 C23 117.4(16) . . ?
C19 C18 C17 120.0(19) . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C20 C19 C18 119.6(17) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 120.5(18) . . ?
C19 C20 H20A 119.8 . . ?
C21 C20 H20A 119.8 . . ?
C20 C21 O5 126.6(16) . . ?
C20 C21 C16 121.2(18) . . ?
O5 C21 C16 112.2(14) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C17 123.1(16) . . ?
N1 C23 H23A 118.4 . . ?
C17 C23 H23A 118.4 . . ?
N1 C24 C25 107.9(12) . . ?
N1 C24 H24A 110.1 . . ?
C25 C24 H24A 110.1 . . ?
N1 C24 H24B 110.1 . . ?
C25 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O13 C25 C26 110.4(12) . . ?
O13 C25 C24 109.8(11) . . ?
C26 C25 C24 110.8(12) . . ?
O2 C26 C25 108.2(12) . . ?
O2 C26 H26A 110.1 . . ?
C25 C26 H26A 110.1 . . ?
O2 C26 H26B 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C38 C27 C40 127(3) . . ?
C38 C27 C28 112(3) . . ?
C40 C27 C28 108(3) . . ?
C38 C27 C39 89(3) . . ?
C40 C27 C39 109(3) . . ?
C28 C27 C39 109(2) . . ?
O6 C28 O1 120(2) . . ?
O6 C28 C27 123(2) . . ?
O1 C28 C27 117(2) . . ?
O6 C28 Dy1 64.2(11) . . ?
O1 C28 Dy1 56.4(10) . . ?
C27 C28 Dy1 171.8(17) . . ?
O3 C29 O17 123.8(19) . . ?
O3 C29 C36 119(2) . . ?
O17 C29 C36 117(2) . . ?
O16 C30 H30A 109.5 . . ?
O16 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O16 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 H34A 109.5 . . ?
C36 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C36 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 C35 117(3) . . ?
C34 C36 C29 106(2) . . ?
C35 C36 C29 114(2) . . ?
C34 C36 C37 99(3) . . ?
C35 C36 C37 112(3) . . ?
C29 C36 C37 107(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C38 H38A 109.5 . . ?
C27 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C27 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C27 C39 H39A 109.5 . . ?
C27 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C27 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C27 C40 H40A 109.5 . . ?
C27 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C27 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.784
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.147
