# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_3
_database_code_depnum_ccdc_archive 'CCDC 1430222'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H94 Co2 Dy2 N12 O24'
_chemical_formula_sum            'C78 H94 Co2 Dy2 N12 O24'
_chemical_formula_weight         2026.51

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'
Co Co 0.3494 0.9721 '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                   11.8868(11)
_cell_length_b                   11.8963(11)
_cell_length_c                   14.6976(13)
_cell_angle_alpha                90.589(2)
_cell_angle_beta                 94.010(2)
_cell_angle_gamma                98.338(3)
_cell_volume                     2050.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1963
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      21.18

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    2.281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_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            7136
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.05
_reflns_number_total             7136
_reflns_number_gt                5578
_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)+(0.0816P)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         7136
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.000
_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
O1 O 0.3897(6) 0.4313(6) 0.4934(5) 0.0169(16) Uani 1 1 d . . .
N1 N 0.1911(7) 0.3851(8) 0.3897(6) 0.019(2) Uani 1 1 d . . .
Dy1 Dy 0.37706(5) 0.33818(5) 0.34762(4) 0.01801(17) Uani 1 1 d . . .
Co1 Co 0.54932(12) 0.39403(12) 0.55098(10) 0.0169(4) Uani 1 1 d . . .
C27 C 0.6338(9) 0.2848(10) 0.2882(8) 0.021(3) Uani 1 1 d . . .
C28 C 0.6433(9) 0.3009(9) 0.3846(7) 0.018(3) Uani 1 1 d . . .
C23 C 0.7415(9) 0.2747(9) 0.4356(7) 0.021(3) Uani 1 1 d . . .
C24 C 0.8236(10) 0.2287(10) 0.3871(8) 0.028(3) Uani 1 1 d . . .
H4 H 0.8898 0.2095 0.4197 0.034 Uiso 1 1 calc R . .
C25 C 0.8104(10) 0.2109(10) 0.2935(8) 0.025(3) Uani 1 1 d . . .
H5 H 0.8665 0.1791 0.2628 0.030 Uiso 1 1 calc R . .
C26 C 0.7132(10) 0.2400(9) 0.2442(8) 0.025(3) Uani 1 1 d . . .
H6 H 0.7037 0.2282 0.1799 0.030 Uiso 1 1 calc R . .
C29 C 0.5186(10) 0.3130(11) 0.1457(7) 0.031(3) Uani 1 1 d . . .
H7A H 0.4372 0.3134 0.1264 0.037 Uiso 1 1 calc R . .
H7B H 0.5410 0.2416 0.1225 0.037 Uiso 1 1 calc R . .
C30 C 0.5894(12) 0.4127(13) 0.1058(9) 0.048(4) Uani 1 1 d . . .
H8A H 0.5708 0.4833 0.1319 0.073 Uiso 1 1 calc R . .
H8B H 0.5732 0.4116 0.0395 0.073 Uiso 1 1 calc R . .
H8C H 0.6704 0.4082 0.1200 0.073 Uiso 1 1 calc R . .
C22 C 0.7613(9) 0.2865(9) 0.5316(8) 0.021(3) Uani 1 1 d . . .
H9 H 0.8252 0.2563 0.5586 0.025 Uiso 1 1 calc R . .
C16 C 0.6619(9) 0.4089(9) 0.7279(7) 0.021(3) Uani 1 1 d . . .
C21 C 0.7245(9) 0.3377(10) 0.6807(7) 0.021(2) Uani 1 1 d . . .
C20 C 0.7969(10) 0.2760(11) 0.7303(8) 0.031(3) Uani 1 1 d . . .
H12 H 0.8396 0.2275 0.6998 0.037 Uiso 1 1 calc R . .
C19 C 0.8067(11) 0.2853(11) 0.8238(8) 0.033(3) Uani 1 1 d . . .
H13 H 0.8572 0.2435 0.8575 0.039 Uiso 1 1 calc R . .
C18 C 0.7458(10) 0.3528(11) 0.8690(8) 0.034(3) Uani 1 1 d . . .
H14 H 0.7543 0.3574 0.9338 0.041 Uiso 1 1 calc R . .
C17 C 0.6719(10) 0.4148(10) 0.8231(7) 0.025(3) Uani 1 1 d . . .
H15 H 0.6285 0.4608 0.8555 0.030 Uiso 1 1 calc R . .
C12 C 0.1549(9) 0.3420(12) 0.0891(7) 0.027(3) Uani 1 1 d . . .
C13 C 0.1757(9) 0.3475(11) 0.1861(7) 0.024(3) Uani 1 1 d . . .
C8 C 0.0920(10) 0.3834(10) 0.2380(8) 0.024(3) Uani 1 1 d . . .
C9 C -0.0100(10) 0.4087(12) 0.1936(8) 0.032(3) Uani 1 1 d . . .
H19 H -0.0669 0.4323 0.2286 0.039 Uiso 1 1 calc R . .
C10 C -0.0282(10) 0.3996(12) 0.1002(9) 0.035(3) Uani 1 1 d . . .
H20 H -0.0981 0.4155 0.0715 0.042 Uiso 1 1 calc R . .
C11 C 0.0538(10) 0.3676(10) 0.0480(8) 0.031(3) Uani 1 1 d . . .
H21 H 0.0409 0.3631 -0.0165 0.037 Uiso 1 1 calc R . .
C14 C 0.2311(11) 0.3053(12) -0.0521(8) 0.040(4) Uani 1 1 d . . .
H22A H 0.2208 0.3800 -0.0777 0.048 Uiso 1 1 calc R . .
H22B H 0.1634 0.2496 -0.0720 0.048 Uiso 1 1 calc R . .
C15 C 0.3386(12) 0.2670(14) -0.0844(8) 0.048(4) Uani 1 1 d . . .
H23A H 0.3454 0.1910 -0.0614 0.072 Uiso 1 1 calc R . .
H23B H 0.4053 0.3205 -0.0613 0.072 Uiso 1 1 calc R . .
H23C H 0.3344 0.2647 -0.1512 0.072 Uiso 1 1 calc R . .
C7 C 0.1045(9) 0.3975(9) 0.3354(7) 0.020(3) Uani 1 1 d . . .
H24 H 0.0407 0.4187 0.3632 0.024 Uiso 1 1 calc R . .
C1 C 0.2910(9) 0.4169(9) 0.5367(7) 0.020(3) Uani 1 1 d . . .
C6 C 0.1859(9) 0.3977(9) 0.4855(7) 0.020(3) Uani 1 1 d . . .
C5 C 0.0871(9) 0.3865(10) 0.5299(8) 0.024(3) Uani 1 1 d . . .
H27 H 0.0161 0.3737 0.4947 0.028 Uiso 1 1 calc R . .
C4 C 0.0869(10) 0.3930(11) 0.6234(8) 0.030(3) Uani 1 1 d . . .
H28 H 0.0176 0.3831 0.6528 0.036 Uiso 1 1 calc R . .
C3 C 0.1914(10) 0.4146(10) 0.6731(8) 0.028(3) Uani 1 1 d . . .
H29 H 0.1935 0.4209 0.7377 0.034 Uiso 1 1 calc R . .
C2 C 0.2928(10) 0.4272(10) 0.6307(7) 0.022(3) Uani 1 1 d . . .
H30 H 0.3635 0.4430 0.6660 0.026 Uiso 1 1 calc R . .
C31 C 0.4661(10) 0.1985(10) 0.6726(8) 0.028(3) Uani 1 1 d . . .
H31 H 0.4898 0.2474 0.7239 0.034 Uiso 1 1 calc R . .
C32 C 0.4490(14) 0.0470(12) 0.7788(8) 0.050(4) Uani 1 1 d . . .
H32A H 0.4882 0.1069 0.8207 0.076 Uiso 1 1 calc R . .
H32B H 0.4933 -0.0163 0.7778 0.076 Uiso 1 1 calc R . .
H32C H 0.3733 0.0199 0.7993 0.076 Uiso 1 1 calc R . .
C33 C 0.4017(13) 0.0114(12) 0.6095(10) 0.047(4) Uani 1 1 d . . .
H33A H 0.3301 0.0280 0.5793 0.071 Uiso 1 1 calc R . .
H33B H 0.3908 -0.0664 0.6321 0.071 Uiso 1 1 calc R . .
H33C H 0.4609 0.0189 0.5659 0.071 Uiso 1 1 calc R . .
C37 C 0.9035(18) 0.8794(16) 0.2535(14) 0.083(6) Uani 1 1 d . . .
H34 H 0.8382 0.8232 0.2552 0.100 Uiso 1 1 calc R . .
C38 C 0.8905(17) 0.9075(15) 0.4156(11) 0.079(6) Uani 1 1 d . . .
H35A H 0.8203 0.8534 0.4042 0.119 Uiso 1 1 calc R . .
H35B H 0.8730 0.9763 0.4455 0.119 Uiso 1 1 calc R . .
H35C H 0.9453 0.8730 0.4551 0.119 Uiso 1 1 calc R . .
C39 C 1.0379(12) 1.0185(16) 0.3335(12) 0.069(5) Uani 1 1 d . . .
H36A H 1.0999 0.9886 0.3685 0.103 Uiso 1 1 calc R . .
H36B H 1.0224 1.0881 0.3634 0.103 Uiso 1 1 calc R . .
H36C H 1.0601 1.0356 0.2716 0.103 Uiso 1 1 calc R . .
C34 C 0.6515(17) 0.0461(17) 0.9830(12) 0.070(5) Uani 1 1 d . . .
H37 H 0.5892 0.0065 0.9461 0.083 Uiso 1 1 calc R . .
C35 C 0.765(2) -0.0410(17) 0.8882(14) 0.127(10) Uani 1 1 d . . .
H38A H 0.6964 -0.0970 0.8793 0.190 Uiso 1 1 calc R . .
H38B H 0.8319 -0.0804 0.8990 0.190 Uiso 1 1 calc R . .
H38C H 0.7741 0.0051 0.8336 0.190 Uiso 1 1 calc R . .
C36 C 0.8471(19) 0.086(2) 1.0181(15) 0.109(8) Uani 1 1 d . . .
H39A H 0.8229 0.1502 1.0500 0.164 Uiso 1 1 calc R . .
H39B H 0.9090 0.1142 0.9797 0.164 Uiso 1 1 calc R . .
H39C H 0.8741 0.0336 1.0628 0.164 Uiso 1 1 calc R . .
N2 N 0.7019(7) 0.3335(8) 0.5854(6) 0.020(2) Uani 1 1 d . . .
N3 N 0.3244(9) 0.0965(9) 0.3777(7) 0.030(3) Uani 1 1 d . . .
N4 N 0.4371(9) 0.0922(9) 0.6870(7) 0.036(3) Uani 1 1 d . . .
N6 N 0.9394(11) 0.9371(11) 0.3291(8) 0.053(3) Uani 1 1 d . . .
N5 N 0.7568(12) 0.0302(10) 0.9645(8) 0.049(3) Uani 1 1 d . . .
O6 O 0.5344(6) 0.3176(7) 0.2462(5) 0.0231(18) Uani 1 1 d . . .
O5 O 0.5556(6) 0.3401(7) 0.4203(4) 0.0200(16) Uani 1 1 d . . .
O4 O 0.5884(6) 0.4678(6) 0.6799(4) 0.0185(17) Uani 1 1 d . . .
O3 O 0.2444(7) 0.3131(7) 0.0437(5) 0.033(2) Uani 1 1 d . . .
O2 O 0.2716(6) 0.3207(7) 0.2214(5) 0.0236(18) Uani 1 1 d . . .
O8 O 0.2798(7) 0.1692(7) 0.4223(6) 0.035(2) Uani 1 1 d . . .
O7 O 0.3925(8) 0.1367(7) 0.3196(6) 0.038(2) Uani 1 1 d . . .
O9 O 0.3022(8) -0.0048(7) 0.3904(7) 0.047(3) Uani 1 1 d . . .
O10 O 0.4651(7) 0.2425(7) 0.5942(5) 0.030(2) Uani 1 1 d . . .
O12 O 0.9492(15) 0.8928(13) 0.1785(9) 0.113(6) Uani 1 1 d . . .
O11 O 0.6310(11) 0.1066(11) 1.0427(8) 0.080(4) 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
O1 C1 1.364(12) . ?
O1 Co1 2.131(7) . ?
O1 Co1 2.219(7) 2_666 ?
O1 Dy1 2.386(7) . ?
N1 C7 1.285(13) . ?
N1 C6 1.421(13) . ?
N1 Dy1 2.474(8) . ?
Dy1 O2 2.156(7) . ?
Dy1 O5 2.305(6) . ?
Dy1 O4 2.330(7) 2_666 ?
Dy1 O7 2.463(9) . ?
Dy1 O8 2.477(8) . ?
Dy1 O6 2.509(7) . ?
Dy1 N3 2.897(11) . ?
Dy1 Co1 3.4710(16) 2_666 ?
Co1 O5 2.028(7) . ?
Co1 O10 2.060(8) . ?
Co1 O4 2.074(7) . ?
Co1 N2 2.079(9) . ?
Co1 O1 2.219(7) 2_666 ?
Co1 Dy1 3.4710(16) 2_666 ?
C27 C26 1.348(15) . ?
C27 O6 1.403(13) . ?
C27 C28 1.423(15) . ?
C28 O5 1.339(12) . ?
C28 C23 1.417(15) . ?
C23 C22 1.416(15) . ?
C23 C24 1.417(15) . ?
C24 C25 1.384(15) . ?
C24 H4 0.9500 . ?
C25 C26 1.409(15) . ?
C25 H5 0.9500 . ?
C26 H6 0.9500 . ?
C29 O6 1.475(12) . ?
C29 C30 1.500(17) . ?
C29 H7A 0.9900 . ?
C29 H7B 0.9900 . ?
C30 H8A 0.9800 . ?
C30 H8B 0.9800 . ?
C30 H8C 0.9800 . ?
C22 N2 1.271(13) . ?
C22 H9 0.9500 . ?
C16 O4 1.361(12) . ?
C16 C17 1.397(15) . ?
C16 C21 1.412(15) . ?
C21 C20 1.385(16) . ?
C21 N2 1.407(12) . ?
C20 C19 1.373(16) . ?
C20 H12 0.9500 . ?
C19 C18 1.355(17) . ?
C19 H13 0.9500 . ?
C18 C17 1.373(16) . ?
C18 H14 0.9500 . ?
C17 H15 0.9500 . ?
C12 O3 1.377(13) . ?
C12 C11 1.382(16) . ?
C12 C13 1.430(15) . ?
C13 O2 1.303(13) . ?
C13 C8 1.405(16) . ?
C8 C9 1.409(16) . ?
C8 C7 1.435(15) . ?
C9 C10 1.375(16) . ?
C9 H19 0.9500 . ?
C10 C11 1.374(17) . ?
C10 H20 0.9500 . ?
C11 H21 0.9500 . ?
C14 O3 1.406(13) . ?
C14 C15 1.522(18) . ?
C14 H22A 0.9900 . ?
C14 H22B 0.9900 . ?
C15 H23A 0.9800 . ?
C15 H23B 0.9800 . ?
C15 H23C 0.9800 . ?
C7 H24 0.9500 . ?
C1 C2 1.384(14) . ?
C1 C6 1.401(15) . ?
C6 C5 1.373(15) . ?
C5 C4 1.376(15) . ?
C5 H27 0.9500 . ?
C4 C3 1.385(16) . ?
C4 H28 0.9500 . ?
C3 C2 1.386(15) . ?
C3 H29 0.9500 . ?
C2 H30 0.9500 . ?
C31 O10 1.271(13) . ?
C31 N4 1.285(15) . ?
C31 H31 0.9500 . ?
C32 N4 1.462(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N4 1.481(17) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 O12 1.26(2) . ?
C37 N6 1.31(2) . ?
C37 H34 0.9500 . ?
C38 N6 1.46(2) . ?
C38 H35A 0.9800 . ?
C38 H35B 0.9800 . ?
C38 H35C 0.9800 . ?
C39 N6 1.404(19) . ?
C39 H36A 0.9800 . ?
C39 H36B 0.9800 . ?
C39 H36C 0.9800 . ?
C34 O11 1.190(19) . ?
C34 N5 1.34(2) . ?
C34 H37 0.9500 . ?
C35 N5 1.42(2) . ?
C35 H38A 0.9800 . ?
C35 H38B 0.9800 . ?
C35 H38C 0.9800 . ?
C36 N5 1.37(2) . ?
C36 H39A 0.9800 . ?
C36 H39B 0.9800 . ?
C36 H39C 0.9800 . ?
N3 O9 1.215(13) . ?
N3 O7 1.267(12) . ?
N3 O8 1.277(13) . ?
O4 Dy1 2.330(7) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 Co1 124.6(6) . . ?
C1 O1 Co1 116.5(6) . 2_666 ?
Co1 O1 Co1 97.3(3) . 2_666 ?
C1 O1 Dy1 114.6(6) . . ?
Co1 O1 Dy1 101.6(3) . . ?
Co1 O1 Dy1 97.7(2) 2_666 . ?
C7 N1 C6 120.1(9) . . ?
C7 N1 Dy1 127.1(7) . . ?
C6 N1 Dy1 112.7(6) . . ?
O2 Dy1 O5 147.8(3) . . ?
O2 Dy1 O4 87.2(3) . 2_666 ?
O5 Dy1 O4 92.3(3) . 2_666 ?
O2 Dy1 O1 140.2(3) . . ?
O5 Dy1 O1 69.2(2) . . ?
O4 Dy1 O1 74.0(2) 2_666 . ?
O2 Dy1 O7 84.1(3) . . ?
O5 Dy1 O7 82.9(3) . . ?
O4 Dy1 O7 154.8(3) 2_666 . ?
O1 Dy1 O7 126.0(3) . . ?
O2 Dy1 N1 75.7(3) . . ?
O5 Dy1 N1 136.2(3) . . ?
O4 Dy1 N1 82.6(3) 2_666 . ?
O1 Dy1 N1 67.5(3) . . ?
O7 Dy1 N1 117.7(3) . . ?
O2 Dy1 O8 97.1(3) . . ?
O5 Dy1 O8 97.6(3) . . ?
O4 Dy1 O8 153.2(3) 2_666 . ?
O1 Dy1 O8 86.4(3) . . ?
O7 Dy1 O8 51.7(3) . . ?
N1 Dy1 O8 73.0(3) . . ?
O2 Dy1 O6 83.7(2) . . ?
O5 Dy1 O6 64.1(2) . . ?
O4 Dy1 O6 86.8(2) 2_666 . ?
O1 Dy1 O6 128.4(2) . . ?
O7 Dy1 O6 68.8(3) . . ?
N1 Dy1 O6 157.2(3) . . ?
O8 Dy1 O6 119.9(3) . . ?
O2 Dy1 N3 90.7(3) . . ?
O5 Dy1 N3 90.2(3) . . ?
O4 Dy1 N3 177.5(3) 2_666 . ?
O1 Dy1 N3 107.0(3) . . ?
O7 Dy1 N3 25.7(3) . . ?
N1 Dy1 N3 95.7(3) . . ?
O8 Dy1 N3 26.0(3) . . ?
O6 Dy1 N3 94.2(3) . . ?
O2 Dy1 Co1 118.9(2) . 2_666 ?
O5 Dy1 Co1 73.9(2) . 2_666 ?
O4 Dy1 Co1 35.46(16) 2_666 2_666 ?
O1 Dy1 Co1 39.31(17) . 2_666 ?
O7 Dy1 Co1 156.1(2) . 2_666 ?
N1 Dy1 Co1 77.4(2) . 2_666 ?
O8 Dy1 Co1 125.1(2) . 2_666 ?
O6 Dy1 Co1 104.97(18) . 2_666 ?
N3 Dy1 Co1 145.9(2) . 2_666 ?
O5 Co1 O10 95.2(3) . . ?
O5 Co1 O4 164.4(3) . . ?
O10 Co1 O4 96.1(3) . . ?
O5 Co1 N2 89.5(3) . . ?
O10 Co1 N2 88.1(3) . . ?
O4 Co1 N2 80.1(3) . . ?
O5 Co1 O1 79.7(3) . . ?
O10 Co1 O1 88.2(3) . . ?
O4 Co1 O1 111.3(3) . . ?
N2 Co1 O1 168.3(3) . . ?
O5 Co1 O1 88.0(3) . 2_666 ?
O10 Co1 O1 169.6(3) . 2_666 ?
O4 Co1 O1 82.7(3) . 2_666 ?
N2 Co1 O1 101.8(3) . 2_666 ?
O1 Co1 O1 82.7(3) . 2_666 ?
O5 Co1 Dy1 130.9(2) . 2_666 ?
O10 Co1 Dy1 133.3(2) . 2_666 ?
O4 Co1 Dy1 40.7(2) . 2_666 ?
N2 Co1 Dy1 97.4(3) . 2_666 ?
O1 Co1 Dy1 93.3(2) . 2_666 ?
O1 Co1 Dy1 42.94(18) 2_666 2_666 ?
C26 C27 O6 124.9(10) . . ?
C26 C27 C28 121.8(10) . . ?
O6 C27 C28 113.3(9) . . ?
O5 C28 C23 124.9(10) . . ?
O5 C28 C27 115.8(9) . . ?
C23 C28 C27 119.4(10) . . ?
C22 C23 C24 117.6(10) . . ?
C22 C23 C28 125.0(10) . . ?
C24 C23 C28 117.3(10) . . ?
C25 C24 C23 122.0(11) . . ?
C25 C24 H4 119.0 . . ?
C23 C24 H4 119.0 . . ?
C24 C25 C26 119.5(11) . . ?
C24 C25 H5 120.2 . . ?
C26 C25 H5 120.2 . . ?
C27 C26 C25 120.0(11) . . ?
C27 C26 H6 120.0 . . ?
C25 C26 H6 120.0 . . ?
O6 C29 C30 110.6(10) . . ?
O6 C29 H7A 109.5 . . ?
C30 C29 H7A 109.5 . . ?
O6 C29 H7B 109.5 . . ?
C30 C29 H7B 109.5 . . ?
H7A C29 H7B 108.1 . . ?
C29 C30 H8A 109.5 . . ?
C29 C30 H8B 109.5 . . ?
H8A C30 H8B 109.5 . . ?
C29 C30 H8C 109.5 . . ?
H8A C30 H8C 109.5 . . ?
H8B C30 H8C 109.5 . . ?
N2 C22 C23 126.4(10) . . ?
N2 C22 H9 116.8 . . ?
C23 C22 H9 116.8 . . ?
O4 C16 C17 120.4(10) . . ?
O4 C16 C21 119.4(9) . . ?
C17 C16 C21 120.1(10) . . ?
C20 C21 N2 126.2(10) . . ?
C20 C21 C16 118.9(10) . . ?
N2 C21 C16 114.8(9) . . ?
C19 C20 C21 119.7(11) . . ?
C19 C20 H12 120.2 . . ?
C21 C20 H12 120.2 . . ?
C18 C19 C20 121.3(11) . . ?
C18 C19 H13 119.3 . . ?
C20 C19 H13 119.3 . . ?
C19 C18 C17 121.3(11) . . ?
C19 C18 H14 119.3 . . ?
C17 C18 H14 119.3 . . ?
C18 C17 C16 118.6(11) . . ?
C18 C17 H15 120.7 . . ?
C16 C17 H15 120.7 . . ?
O3 C12 C11 125.3(10) . . ?
O3 C12 C13 113.9(9) . . ?
C11 C12 C13 120.8(11) . . ?
O2 C13 C8 123.7(9) . . ?
O2 C13 C12 118.3(10) . . ?
C8 C13 C12 118.0(10) . . ?
C13 C8 C9 119.5(10) . . ?
C13 C8 C7 123.6(10) . . ?
C9 C8 C7 116.9(10) . . ?
C10 C9 C8 120.9(11) . . ?
C10 C9 H19 119.6 . . ?
C8 C9 H19 119.6 . . ?
C11 C10 C9 120.6(11) . . ?
C11 C10 H20 119.7 . . ?
C9 C10 H20 119.7 . . ?
C10 C11 C12 120.3(11) . . ?
C10 C11 H21 119.9 . . ?
C12 C11 H21 119.9 . . ?
O3 C14 C15 107.1(10) . . ?
O3 C14 H22A 110.3 . . ?
C15 C14 H22A 110.3 . . ?
O3 C14 H22B 110.3 . . ?
C15 C14 H22B 110.3 . . ?
H22A C14 H22B 108.6 . . ?
C14 C15 H23A 109.5 . . ?
C14 C15 H23B 109.5 . . ?
H23A C15 H23B 109.5 . . ?
C14 C15 H23C 109.5 . . ?
H23A C15 H23C 109.5 . . ?
H23B C15 H23C 109.5 . . ?
N1 C7 C8 128.1(10) . . ?
N1 C7 H24 115.9 . . ?
C8 C7 H24 115.9 . . ?
O1 C1 C2 120.9(10) . . ?
O1 C1 C6 119.9(9) . . ?
C2 C1 C6 119.1(10) . . ?
C5 C6 C1 119.3(10) . . ?
C5 C6 N1 124.8(10) . . ?
C1 C6 N1 115.8(9) . . ?
C6 C5 C4 122.5(11) . . ?
C6 C5 H27 118.7 . . ?
C4 C5 H27 118.7 . . ?
C5 C4 C3 117.7(11) . . ?
C5 C4 H28 121.2 . . ?
C3 C4 H28 121.2 . . ?
C4 C3 C2 121.4(11) . . ?
C4 C3 H29 119.3 . . ?
C2 C3 H29 119.3 . . ?
C1 C2 C3 119.9(11) . . ?
C1 C2 H30 120.1 . . ?
C3 C2 H30 120.1 . . ?
O10 C31 N4 124.4(12) . . ?
O10 C31 H31 117.8 . . ?
N4 C31 H31 117.8 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O12 C37 N6 125.0(18) . . ?
O12 C37 H34 117.5 . . ?
N6 C37 H34 117.5 . . ?
N6 C38 H35A 109.5 . . ?
N6 C38 H35B 109.5 . . ?
H35A C38 H35B 109.5 . . ?
N6 C38 H35C 109.5 . . ?
H35A C38 H35C 109.5 . . ?
H35B C38 H35C 109.5 . . ?
N6 C39 H36A 109.5 . . ?
N6 C39 H36B 109.5 . . ?
H36A C39 H36B 109.5 . . ?
N6 C39 H36C 109.5 . . ?
H36A C39 H36C 109.5 . . ?
H36B C39 H36C 109.5 . . ?
O11 C34 N5 124.2(19) . . ?
O11 C34 H37 117.9 . . ?
N5 C34 H37 117.9 . . ?
N5 C35 H38A 109.5 . . ?
N5 C35 H38B 109.5 . . ?
H38A C35 H38B 109.5 . . ?
N5 C35 H38C 109.5 . . ?
H38A C35 H38C 109.5 . . ?
H38B C35 H38C 109.5 . . ?
N5 C36 H39A 109.5 . . ?
N5 C36 H39B 109.5 . . ?
H39A C36 H39B 109.5 . . ?
N5 C36 H39C 109.5 . . ?
H39A C36 H39C 109.5 . . ?
H39B C36 H39C 109.5 . . ?
C22 N2 C21 123.0(9) . . ?
C22 N2 Co1 126.6(7) . . ?
C21 N2 Co1 109.9(7) . . ?
O9 N3 O7 122.5(11) . . ?
O9 N3 O8 121.6(11) . . ?
O7 N3 O8 115.9(10) . . ?
O9 N3 Dy1 179.9(11) . . ?
O7 N3 Dy1 57.6(6) . . ?
O8 N3 Dy1 58.3(5) . . ?
C31 N4 C32 121.0(11) . . ?
C31 N4 C33 120.3(11) . . ?
C32 N4 C33 118.5(11) . . ?
C37 N6 C39 121.2(15) . . ?
C37 N6 C38 121.6(16) . . ?
C39 N6 C38 116.4(14) . . ?
C34 N5 C36 118.2(16) . . ?
C34 N5 C35 116.5(18) . . ?
C36 N5 C35 125.2(19) . . ?
C27 O6 C29 118.5(8) . . ?
C27 O6 Dy1 116.5(6) . . ?
C29 O6 Dy1 123.5(6) . . ?
C28 O5 Co1 126.5(6) . . ?
C28 O5 Dy1 125.4(6) . . ?
Co1 O5 Dy1 107.7(3) . . ?
C16 O4 Co1 109.3(6) . . ?
C16 O4 Dy1 124.8(6) . 2_666 ?
Co1 O4 Dy1 103.9(3) . 2_666 ?
C12 O3 C14 117.7(9) . . ?
C13 O2 Dy1 140.3(7) . . ?
N3 O8 Dy1 95.7(6) . . ?
N3 O7 Dy1 96.6(7) . . ?
C31 O10 Co1 130.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.387

#===end
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1430223'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H66 Dy2 Mn2 N8 O20'
_chemical_formula_sum            'C66 H66 Dy2 Mn2 N8 O20 '
_chemical_formula_weight         1726.15

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'
Mn Mn 0.3368 0.7283 '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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   10.970(2)
_cell_length_b                   16.084(3)
_cell_length_c                   20.340(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.546(7)
_cell_angle_gamma                90.00
_cell_volume                     3264.5(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6313
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.24

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    2.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_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            21390
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.57
_reflns_number_total             7530
_reflns_number_gt                5740
_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)+(0.0337P)²+4.2106P] 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         7530
_refine_ls_number_parameters     446
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_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 1.01356(2) 0.561395(12) 0.856334(11) 0.03548(7) Uani 1 1 d . . .
Mn1 Mn 1.14536(6) 0.55347(4) 1.04802(4) 0.03688(16) Uani 1 1 d . . .
O1 O 0.9628(3) 0.58241(17) 0.95736(15) 0.0347(7) Uani 1 1 d . . .
O2 O 0.9248(3) 0.5691(2) 0.73939(17) 0.0475(8) Uani 1 1 d . . .
O3 O 0.8848(4) 0.5031(3) 0.6146(2) 0.0674(11) Uani 1 1 d . . .
O4 O 0.8634(3) 0.45603(18) 0.84806(16) 0.0382(7) Uani 1 1 d . . .
O5 O 1.1854(3) 0.51072(17) 0.96001(15) 0.0358(7) Uani 1 1 d . . .
O6 O 1.1546(3) 0.45234(19) 0.83568(17) 0.0458(8) Uani 1 1 d . . .
O7 O 1.1000(4) 0.7007(2) 0.9000(2) 0.0648(10) Uani 1 1 d . . .
O8 O 1.1964(4) 0.6387(3) 0.8413(2) 0.0617(10) Uani 1 1 d . . .
O9 O 1.2606(4) 0.7629(3) 0.8844(3) 0.0929(15) Uani 1 1 d . . .
O10 O 1.2225(4) 0.6802(2) 1.0771(3) 0.0811(13) Uani 1 1 d U . .
N1 N 0.8136(4) 0.6487(2) 0.82528(19) 0.0356(8) Uani 1 1 d . . .
N2 N 0.6604(3) 0.4958(2) 0.88511(19) 0.0363(8) Uani 1 1 d . . .
N3 N 1.1879(4) 0.7028(3) 0.8752(3) 0.0575(12) Uani 1 1 d . . .
N4 N 1.2233(7) 0.7949(4) 1.1461(4) 0.1027(19) Uani 1 1 d U . .
C1 C 0.8854(4) 0.6500(2) 0.9548(2) 0.0325(9) Uani 1 1 d . . .
C2 C 0.8832(4) 0.6831(3) 1.0168(2) 0.0381(10) Uani 1 1 d . . .
H26 H 0.9365 0.6594 1.0612 0.046 Uiso 1 1 calc R . .
C3 C 0.8035(5) 0.7507(3) 1.0144(3) 0.0476(12) Uani 1 1 d . . .
H25 H 0.8035 0.7726 1.0567 0.057 Uiso 1 1 calc R . .
C4 C 0.7241(6) 0.7852(3) 0.9482(3) 0.0576(14) Uani 1 1 d . . .
H11A H 0.6687 0.8299 0.9457 0.069 Uiso 1 1 calc R . .
C5 C 0.7263(5) 0.7538(3) 0.8855(3) 0.0515(13) Uani 1 1 d . . .
H10 H 0.6747 0.7788 0.8414 0.062 Uiso 1 1 calc R . .
C6 C 0.8048(4) 0.6851(3) 0.8876(2) 0.0364(9) Uani 1 1 d . . .
C7 C 0.7169(5) 0.6604(3) 0.7619(3) 0.0453(11) Uani 1 1 d . . .
H7 H 0.6455 0.6926 0.7606 0.054 Uiso 1 1 calc R . .
C8 C 0.7071(5) 0.6299(3) 0.6941(2) 0.0458(12) Uani 1 1 d . . .
C9 C 0.5858(6) 0.6439(3) 0.6327(3) 0.0582(14) Uani 1 1 d . . .
H5 H 0.5194 0.6759 0.6375 0.070 Uiso 1 1 calc R . .
C10 C 0.5636(6) 0.6117(4) 0.5668(3) 0.0634(16) Uani 1 1 d . . .
H6 H 0.4831 0.6219 0.5271 0.076 Uiso 1 1 calc R . .
C11 C 0.6620(6) 0.5638(3) 0.5592(3) 0.0576(14) Uani 1 1 d . . .
H1 H 0.6460 0.5405 0.5145 0.069 Uiso 1 1 calc R . .
C12 C 0.7828(5) 0.5502(3) 0.6167(3) 0.0510(12) Uani 1 1 d . . .
C13 C 0.8101(5) 0.5838(3) 0.6858(2) 0.0432(11) Uani 1 1 d . . .
C14 C 0.8649(8) 0.4572(4) 0.5517(4) 0.089(2) Uani 1 1 d . . .
H12A H 0.8459 0.4944 0.5111 0.106 Uiso 1 1 calc R . .
H12B H 0.7899 0.4193 0.5401 0.106 Uiso 1 1 calc R . .
C15 C 0.9903(9) 0.4098(5) 0.5670(4) 0.102(3) Uani 1 1 d . . .
H27A H 0.9982 0.3654 0.6001 0.153 Uiso 1 1 calc R . .
H27B H 1.0660 0.4463 0.5880 0.153 Uiso 1 1 calc R . .
H27C H 0.9876 0.3872 0.5228 0.153 Uiso 1 1 calc R . .
C16 C 0.7358(4) 0.4505(2) 0.7957(2) 0.0380(10) Uani 1 1 d . . .
C17 C 0.7092(5) 0.4220(3) 0.7264(3) 0.0479(12) Uani 1 1 d . . .
H29 H 0.7793 0.4052 0.7150 0.057 Uiso 1 1 calc R . .
C18 C 0.5782(6) 0.4186(3) 0.6742(3) 0.0570(14) Uani 1 1 d . . .
H24 H 0.5613 0.4000 0.6279 0.068 Uiso 1 1 calc R . .
C19 C 0.4741(5) 0.4422(3) 0.6900(3) 0.0559(13) Uani 1 1 d . . .
H23 H 0.3870 0.4401 0.6543 0.067 Uiso 1 1 calc R . .
C20 C 0.4972(5) 0.4691(3) 0.7585(3) 0.0487(12) Uani 1 1 d . . .
H22 H 0.4255 0.4845 0.7690 0.058 Uiso 1 1 calc R . .
C21 C 0.6274(4) 0.4733(3) 0.8118(2) 0.0383(10) Uani 1 1 d . . .
C22 C 0.5832(4) 0.5403(3) 0.9036(3) 0.0411(11) Uani 1 1 d . . .
H20 H 0.5042 0.5590 0.8666 0.049 Uiso 1 1 calc R . .
C23 C 0.6063(4) 0.5645(3) 0.9761(2) 0.0375(10) Uani 1 1 d . . .
C24 C 0.5117(5) 0.6178(3) 0.9831(3) 0.0496(12) Uani 1 1 d . . .
H16 H 0.4380 0.6340 0.9418 0.060 Uiso 1 1 calc R . .
C25 C 0.5239(5) 0.6467(3) 1.0487(3) 0.0524(13) Uani 1 1 d . . .
H17 H 0.4582 0.6812 1.0516 0.063 Uiso 1 1 calc R . .
C26 C 0.6341(5) 0.6247(3) 1.1108(3) 0.0479(12) Uani 1 1 d . . .
H18 H 0.6438 0.6448 1.1556 0.057 Uiso 1 1 calc R . .
C27 C 1.2709(4) 0.4273(3) 0.8944(2) 0.0389(10) Uani 1 1 d . . .
C28 C 1.2823(4) 0.4603(2) 0.9607(2) 0.0348(9) Uani 1 1 d . . .
C29 C 1.1138(6) 0.4063(4) 0.7689(3) 0.0583(14) Uani 1 1 d . . .
H19A H 1.1891 0.4021 0.7558 0.070 Uiso 1 1 calc R . .
H19B H 1.0429 0.4365 0.7308 0.070 Uiso 1 1 calc R . .
C30 C 1.0651(6) 0.3209(4) 0.7744(3) 0.0765(19) Uani 1 1 d . . .
H28A H 0.9930 0.3247 0.7894 0.115 Uiso 1 1 calc R . .
H28B H 1.1371 0.2892 0.8093 0.115 Uiso 1 1 calc R . .
H28C H 1.0339 0.2940 0.7282 0.115 Uiso 1 1 calc R . .
C31 C 1.1935(9) 0.7457(4) 1.0876(4) 0.103(3) Uani 1 1 d U . .
H31 H 1.1350 0.7714 1.0453 0.123 Uiso 1 1 calc R . .
C32 C 1.3277(11) 0.7752(7) 1.2181(5) 0.165(4) Uani 1 1 d U . .
H32A H 1.3998 0.7462 1.2130 0.248 Uiso 1 1 calc R . .
H32B H 1.2906 0.7407 1.2437 0.248 Uiso 1 1 calc R . .
H32C H 1.3610 0.8257 1.2446 0.248 Uiso 1 1 calc R . .
C33 C 1.1583(12) 0.8763(6) 1.1518(6) 0.177(5) Uani 1 1 d U . .
H33A H 1.0641 0.8677 1.1375 0.265 Uiso 1 1 calc R . .
H33B H 1.1714 0.9169 1.1207 0.265 Uiso 1 1 calc R . .
H33C H 1.1984 0.8957 1.2009 0.265 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 O2 2.167(3) . ?
Dy1 O5 2.316(3) . ?
Dy1 O4 2.321(3) . ?
Dy1 O1 2.366(3) . ?
Dy1 O7 2.451(4) . ?
Dy1 N1 2.456(4) . ?
Dy1 O8 2.484(4) . ?
Dy1 O6 2.488(3) . ?
Dy1 N3 2.893(5) . ?
Dy1 Mn1 3.5532(9) . ?
Dy1 Mn1 3.6132(8) 3_767 ?
Mn1 O5 2.127(3) . ?
Mn1 O1 2.135(3) . ?
Mn1 N2 2.147(3) 3_767 ?
Mn1 O4 2.161(3) 3_767 ?
Mn1 O10 2.191(4) . ?
Mn1 O1 2.468(3) 3_767 ?
Mn1 Dy1 3.6132(8) 3_767 ?
O1 C1 1.367(5) . ?
O1 Mn1 2.468(3) 3_767 ?
O2 C13 1.299(5) . ?
O3 C12 1.368(6) . ?
O3 C14 1.412(7) . ?
O4 C16 1.364(5) . ?
O4 Mn1 2.161(3) 3_767 ?
O5 C28 1.333(5) . ?
O6 C27 1.396(5) . ?
O6 C29 1.445(6) . ?
O7 N3 1.260(6) . ?
O8 N3 1.266(6) . ?
O9 N3 1.217(6) . ?
O10 C31 1.146(7) . ?
N1 C7 1.299(5) . ?
N1 C6 1.435(6) . ?
N2 C22 1.280(6) . ?
N2 C21 1.427(6) . ?
N2 Mn1 2.147(3) 3_767 ?
N4 C31 1.353(9) . ?
N4 C32 1.470(10) . ?
N4 C33 1.518(11) . ?
C1 C2 1.378(6) . ?
C1 C6 1.402(6) . ?
C2 C3 1.383(6) . ?
C2 H26 0.9300 . ?
C3 C4 1.381(7) . ?
C3 H25 0.9300 . ?
C4 C5 1.381(7) . ?
C4 H11A 0.9300 . ?
C5 C6 1.390(6) . ?
C5 H10 0.9300 . ?
C7 C8 1.426(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(6) . ?
C8 C13 1.418(7) . ?
C9 C10 1.362(7) . ?
C9 H5 0.9300 . ?
C10 C11 1.387(8) . ?
C10 H6 0.9300 . ?
C11 C12 1.372(7) . ?
C11 H1 0.9300 . ?
C12 C13 1.417(7) . ?
C14 C15 1.488(10) . ?
C14 H12A 0.9700 . ?
C14 H12B 0.9700 . ?
C15 H27A 0.9600 . ?
C15 H27B 0.9600 . ?
C15 H27C 0.9600 . ?
C16 C17 1.393(6) . ?
C16 C21 1.407(6) . ?
C17 C18 1.388(7) . ?
C17 H29 0.9300 . ?
C18 C19 1.362(8) . ?
C18 H24 0.9300 . ?
C19 C20 1.378(7) . ?
C19 H23 0.9300 . ?
C20 C21 1.391(6) . ?
C20 H22 0.9300 . ?
C22 C23 1.441(6) . ?
C22 H20 0.9300 . ?
C23 C24 1.398(6) . ?
C23 C28 1.414(6) 3_767 ?
C24 C25 1.365(7) . ?
C24 H16 0.9300 . ?
C25 C26 1.384(7) . ?
C25 H17 0.9300 . ?
C26 C27 1.373(6) 3_767 ?
C26 H18 0.9300 . ?
C27 C26 1.373(6) 3_767 ?
C27 C28 1.406(6) . ?
C28 C23 1.414(6) 3_767 ?
C29 C30 1.495(8) . ?
C29 H19A 0.9700 . ?
C29 H19B 0.9700 . ?
C30 H28A 0.9600 . ?
C30 H28B 0.9600 . ?
C30 H28C 0.9600 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

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 O5 147.59(11) . . ?
O2 Dy1 O4 88.89(12) . . ?
O5 Dy1 O4 95.39(10) . . ?
O2 Dy1 O1 141.68(11) . . ?
O5 Dy1 O1 69.86(10) . . ?
O4 Dy1 O1 75.59(10) . . ?
O2 Dy1 O7 105.95(13) . . ?
O5 Dy1 O7 86.90(12) . . ?
O4 Dy1 O7 148.21(12) . . ?
O1 Dy1 O7 75.52(12) . . ?
O2 Dy1 N1 74.86(12) . . ?
O5 Dy1 N1 137.54(11) . . ?
O4 Dy1 N1 82.37(11) . . ?
O1 Dy1 N1 68.55(11) . . ?
O7 Dy1 N1 74.95(12) . . ?
O2 Dy1 O8 81.59(13) . . ?
O5 Dy1 O8 83.95(12) . . ?
O4 Dy1 O8 160.34(13) . . ?
O1 Dy1 O8 121.93(12) . . ?
O7 Dy1 O8 51.44(13) . . ?
N1 Dy1 O8 111.29(13) . . ?
O2 Dy1 O6 83.26(11) . . ?
O5 Dy1 O6 64.99(10) . . ?
O4 Dy1 O6 86.88(11) . . ?
O1 Dy1 O6 129.40(10) . . ?
O7 Dy1 O6 122.11(12) . . ?
N1 Dy1 O6 155.72(11) . . ?
O8 Dy1 O6 75.00(13) . . ?
O2 Dy1 N3 94.10(13) . . ?
O5 Dy1 N3 84.98(11) . . ?
O4 Dy1 N3 173.82(13) . . ?
O1 Dy1 N3 98.82(13) . . ?
O7 Dy1 N3 25.61(14) . . ?
N1 Dy1 N3 93.18(12) . . ?
O8 Dy1 N3 25.83(13) . . ?
O6 Dy1 N3 98.83(13) . . ?
O2 Dy1 Mn1 177.28(9) . . ?
O5 Dy1 Mn1 35.11(7) . . ?
O4 Dy1 Mn1 90.36(7) . . ?
O1 Dy1 Mn1 35.64(7) . . ?
O7 Dy1 Mn1 73.48(10) . . ?
N1 Dy1 Mn1 102.44(8) . . ?
O8 Dy1 Mn1 99.89(9) . . ?
O6 Dy1 Mn1 99.32(7) . . ?
N3 Dy1 Mn1 86.40(9) . . ?
O2 Dy1 Mn1 121.53(9) . 3_767 ?
O5 Dy1 Mn1 73.87(7) . 3_767 ?
O4 Dy1 Mn1 34.79(8) . 3_767 ?
O1 Dy1 Mn1 42.71(7) . 3_767 ?
O7 Dy1 Mn1 118.23(10) . 3_767 ?
N1 Dy1 Mn1 81.46(8) . 3_767 ?
O8 Dy1 Mn1 156.49(9) . 3_767 ?
O6 Dy1 Mn1 101.74(8) . 3_767 ?
N3 Dy1 Mn1 140.43(11) . 3_767 ?
Mn1 Dy1 Mn1 57.20(2) . 3_767 ?
O5 Mn1 O1 77.94(11) . . ?
O5 Mn1 N2 85.19(13) . 3_767 ?
O1 Mn1 N2 162.82(13) . 3_767 ?
O5 Mn1 O4 155.38(11) . 3_767 ?
O1 Mn1 O4 116.98(12) . 3_767 ?
N2 Mn1 O4 77.86(13) 3_767 3_767 ?
O5 Mn1 O10 109.65(15) . . ?
O1 Mn1 O10 98.55(14) . . ?
N2 Mn1 O10 90.12(15) 3_767 . ?
O4 Mn1 O10 88.32(15) 3_767 . ?
O5 Mn1 O1 86.57(11) . 3_767 ?
O1 Mn1 O1 83.89(10) . 3_767 ?
N2 Mn1 O1 91.93(12) 3_767 3_767 ?
O4 Mn1 O1 76.40(10) 3_767 3_767 ?
O10 Mn1 O1 163.78(14) . 3_767 ?
O5 Mn1 Dy1 38.76(7) . . ?
O1 Mn1 Dy1 40.21(8) . . ?
N2 Mn1 Dy1 123.55(10) 3_767 . ?
O4 Mn1 Dy1 155.90(8) 3_767 . ?
O10 Mn1 Dy1 101.44(13) . . ?
O1 Mn1 Dy1 90.81(7) 3_767 . ?
O5 Mn1 Dy1 127.05(8) . 3_767 ?
O1 Mn1 Dy1 95.01(8) . 3_767 ?
N2 Mn1 Dy1 92.52(10) 3_767 3_767 ?
O4 Mn1 Dy1 37.79(8) 3_767 3_767 ?
O10 Mn1 Dy1 123.27(13) . 3_767 ?
O1 Mn1 Dy1 40.56(7) 3_767 3_767 ?
Dy1 Mn1 Dy1 122.80(2) . 3_767 ?
C1 O1 Mn1 123.5(3) . . ?
C1 O1 Dy1 116.5(2) . . ?
Mn1 O1 Dy1 104.15(11) . . ?
C1 O1 Mn1 115.0(2) . 3_767 ?
Mn1 O1 Mn1 96.11(10) . 3_767 ?
Dy1 O1 Mn1 96.73(10) . 3_767 ?
C13 O2 Dy1 140.2(3) . . ?
C12 O3 C14 119.8(5) . . ?
C16 O4 Mn1 108.2(3) . 3_767 ?
C16 O4 Dy1 124.8(3) . . ?
Mn1 O4 Dy1 107.42(12) 3_767 . ?
C28 O5 Mn1 129.1(3) . . ?
C28 O5 Dy1 124.6(3) . . ?
Mn1 O5 Dy1 106.13(11) . . ?
C27 O6 C29 118.2(4) . . ?
C27 O6 Dy1 118.1(3) . . ?
C29 O6 Dy1 123.2(3) . . ?
N3 O7 Dy1 97.2(3) . . ?
N3 O8 Dy1 95.4(3) . . ?
C31 O10 Mn1 143.1(6) . . ?
C7 N1 C6 119.4(4) . . ?
C7 N1 Dy1 127.7(3) . . ?
C6 N1 Dy1 112.7(2) . . ?
C22 N2 C21 122.6(4) . . ?
C22 N2 Mn1 128.6(3) . 3_767 ?
C21 N2 Mn1 108.8(3) . 3_767 ?
O9 N3 O7 121.4(6) . . ?
O9 N3 O8 122.6(5) . . ?
O7 N3 O8 116.0(4) . . ?
O9 N3 Dy1 178.5(5) . . ?
O7 N3 Dy1 57.2(3) . . ?
O8 N3 Dy1 58.8(2) . . ?
C31 N4 C32 123.6(8) . . ?
C31 N4 C33 128.5(8) . . ?
C32 N4 C33 107.9(8) . . ?
O1 C1 C2 121.3(4) . . ?
O1 C1 C6 119.2(4) . . ?
C2 C1 C6 119.5(4) . . ?
C1 C2 C3 121.5(4) . . ?
C1 C2 H26 119.2 . . ?
C3 C2 H26 119.2 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H25 120.5 . . ?
C2 C3 H25 120.5 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H11A 119.8 . . ?
C5 C4 H11A 119.8 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H10 119.6 . . ?
C6 C5 H10 119.6 . . ?
C5 C6 C1 118.8(4) . . ?
C5 C6 N1 124.4(4) . . ?
C1 C6 N1 116.7(4) . . ?
N1 C7 C8 127.8(5) . . ?
N1 C7 H7 116.1 . . ?
C8 C7 H7 116.1 . . ?
C9 C8 C13 118.9(5) . . ?
C9 C8 C7 117.6(5) . . ?
C13 C8 C7 123.5(4) . . ?
C10 C9 C8 121.8(6) . . ?
C10 C9 H5 119.1 . . ?
C8 C9 H5 119.1 . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 H6 120.3 . . ?
C11 C10 H6 120.3 . . ?
C12 C11 C10 121.0(5) . . ?
C12 C11 H1 119.5 . . ?
C10 C11 H1 119.5 . . ?
O3 C12 C11 125.1(5) . . ?
O3 C12 C13 113.8(4) . . ?
C11 C12 C13 121.1(5) . . ?
O2 C13 C12 119.7(5) . . ?
O2 C13 C8 122.5(4) . . ?
C12 C13 C8 117.8(4) . . ?
O3 C14 C15 107.2(6) . . ?
O3 C14 H12A 110.3 . . ?
C15 C14 H12A 110.3 . . ?
O3 C14 H12B 110.3 . . ?
C15 C14 H12B 110.3 . . ?
H12A C14 H12B 108.5 . . ?
C14 C15 H27A 109.5 . . ?
C14 C15 H27B 109.5 . . ?
H27A C15 H27B 109.5 . . ?
C14 C15 H27C 109.5 . . ?
H27A C15 H27C 109.5 . . ?
H27B C15 H27C 109.5 . . ?
O4 C16 C17 121.9(4) . . ?
O4 C16 C21 119.5(4) . . ?
C17 C16 C21 118.6(4) . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H29 119.9 . . ?
C16 C17 H29 119.9 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H24 119.6 . . ?
C17 C18 H24 119.6 . . ?
C18 C19 C20 120.4(5) . . ?
C18 C19 H23 119.8 . . ?
C20 C19 H23 119.8 . . ?
C19 C20 C21 120.1(5) . . ?
C19 C20 H22 120.0 . . ?
C21 C20 H22 120.0 . . ?
C20 C21 C16 120.0(4) . . ?
C20 C21 N2 124.0(4) . . ?
C16 C21 N2 116.0(4) . . ?
N2 C22 C23 126.5(4) . . ?
N2 C22 H20 116.7 . . ?
C23 C22 H20 116.7 . . ?
C24 C23 C28 118.5(4) . 3_767 ?
C24 C23 C22 116.6(4) . . ?
C28 C23 C22 124.9(4) 3_767 . ?
C25 C24 C23 122.2(5) . . ?
C25 C24 H16 118.9 . . ?
C23 C24 H16 118.9 . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H17 120.1 . . ?
C26 C25 H17 120.1 . . ?
C27 C26 C25 119.3(5) 3_767 . ?
C27 C26 H18 120.4 3_767 . ?
C25 C26 H18 120.4 . . ?
C26 C27 O6 124.3(4) 3_767 . ?
C26 C27 C28 122.4(4) 3_767 . ?
O6 C27 C28 113.4(4) . . ?
O5 C28 C27 117.9(4) . . ?
O5 C28 C23 124.4(4) . 3_767 ?
C27 C28 C23 117.7(4) . 3_767 ?
O6 C29 C30 112.4(5) . . ?
O6 C29 H19A 109.1 . . ?
C30 C29 H19A 109.1 . . ?
O6 C29 H19B 109.1 . . ?
C30 C29 H19B 109.1 . . ?
H19A C29 H19B 107.9 . . ?
C29 C30 H28A 109.5 . . ?
C29 C30 H28B 109.5 . . ?
H28A C30 H28B 109.5 . . ?
C29 C30 H28C 109.5 . . ?
H28A C30 H28C 109.5 . . ?
H28B C30 H28C 109.5 . . ?
O10 C31 N4 135.9(9) . . ?
O10 C31 H31 112.0 . . ?
N4 C31 H31 112.0 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.095
####################################################################### 
# 
# 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 1430224'
_audit_update_record             
;
2016-10-27 deposited with the CCDC.
2016-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H60 Dy2 N6 O20 Zn2'
_chemical_formula_sum            'C62 H60 Dy2 N6 O20 Zn2'
_chemical_formula_weight         1664.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.4697(13)
_cell_length_b                   11.6701(14)
_cell_length_c                   13.4425(16)
_cell_angle_alpha                86.002(2)
_cell_angle_beta                 66.152(2)
_cell_angle_gamma                68.286(2)
_cell_volume                     1522.1(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3891
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      26.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             826
_exptl_absorpt_coefficient_mu    3.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_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            10244
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.63
_reflns_number_total             6969
_reflns_number_gt                5565
_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)+(0.0535P)²+1.6379P] 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         6969
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
O4 O 0.2810(3) 0.6923(3) 0.6509(3) 0.0361(8) Uani 1 1 d . . .
C16 C 0.1924(5) 0.8091(5) 0.6562(4) 0.0330(10) Uani 1 1 d . . .
Dy1 Dy 0.78425(2) 0.47692(2) 0.320658(18) 0.03162(8) Uani 1 1 d . . .
Zn1 Zn 0.44610(6) 0.65101(5) 0.49997(4) 0.03279(14) Uani 1 1 d . . .
O1 O 0.6184(3) 0.5122(3) 0.5059(3) 0.0303(7) Uani 1 1 d . . .
O5 O 0.5718(3) 0.6126(3) 0.3352(3) 0.0325(7) Uani 1 1 d . . .
O2 O 0.9900(4) 0.3569(4) 0.2174(3) 0.0424(9) Uani 1 1 d . . .
O6 O 0.7479(4) 0.4961(4) 0.1465(3) 0.0430(9) Uani 1 1 d . . .
N2 N 0.3038(4) 0.7904(4) 0.4602(3) 0.0325(9) Uani 1 1 d . . .
C7 C 1.0159(5) 0.3132(5) 0.4242(4) 0.0361(11) Uani 1 1 d . . .
H7 H 1.0412 0.2936 0.4826 0.043 Uiso 1 1 calc R . .
N1 N 0.8939(4) 0.3953(4) 0.4473(3) 0.0306(9) Uani 1 1 d . . .
O8 O 0.7872(4) 0.6629(4) 0.3965(3) 0.0508(10) Uani 1 1 d . . .
C28 C 0.5368(5) 0.6504(5) 0.2522(4) 0.0336(11) Uani 1 1 d . . .
C1 C 0.6679(5) 0.5104(5) 0.5839(4) 0.0324(10) Uani 1 1 d . . .
C6 C 0.8089(5) 0.4501(5) 0.5570(4) 0.0333(10) Uani 1 1 d . . .
O3 O 1.1759(4) 0.2215(4) 0.0353(3) 0.0605(12) Uani 1 1 d . . .
C21 C 0.1988(5) 0.8648(5) 0.5574(4) 0.0346(11) Uani 1 1 d . . .
C27 C 0.6296(5) 0.5918(5) 0.1477(4) 0.0388(12) Uani 1 1 d . . .
C23 C 0.4119(5) 0.7473(5) 0.2627(4) 0.0372(11) Uani 1 1 d . . .
C3 C 0.6329(6) 0.5615(6) 0.7668(5) 0.0509(15) Uani 1 1 d . . .
H3 H 0.5736 0.5981 0.8374 0.061 Uiso 1 1 calc R . .
C25 C 0.4790(7) 0.7204(6) 0.0687(5) 0.0559(17) Uani 1 1 d . . .
H25 H 0.4611 0.7451 0.0074 0.067 Uiso 1 1 calc R . .
C12 C 1.2043(6) 0.1971(5) 0.1256(5) 0.0461(14) Uani 1 1 d . . .
O10 O 0.5172(5) 0.7897(4) 0.5324(4) 0.0566(11) Uani 1 1 d . . .
H10A H 0.616(9) 0.770(7) 0.498(6) 0.085 Uiso 1 1 d . . .
C13 C 1.0997(5) 0.2702(5) 0.2230(4) 0.0368(11) Uani 1 1 d . . .
C22 C 0.3062(5) 0.8150(5) 0.3656(4) 0.0415(12) Uani 1 1 d . . .
H22 H 0.2331 0.8829 0.3624 0.050 Uiso 1 1 calc R . .
C2 C 0.5805(6) 0.5653(5) 0.6886(4) 0.0422(13) Uani 1 1 d . . .
H2 H 0.4867 0.6049 0.7070 0.051 Uiso 1 1 calc R . .
C24 C 0.3861(6) 0.7776(6) 0.1689(5) 0.0500(14) Uani 1 1 d . . .
H24 H 0.3028 0.8388 0.1757 0.060 Uiso 1 1 calc R . .
C5 C 0.8591(6) 0.4511(6) 0.6358(5) 0.0436(13) Uani 1 1 d . . .
H5 H 0.9532 0.4154 0.6174 0.052 Uiso 1 1 calc R . .
C9 C 1.2418(6) 0.1600(6) 0.3186(5) 0.0503(15) Uani 1 1 d . . .
H9 H 1.2556 0.1478 0.3827 0.060 Uiso 1 1 calc R . .
C4 C 0.7709(6) 0.5043(6) 0.7402(5) 0.0526(16) Uani 1 1 d . . .
H4 H 0.8050 0.5013 0.7929 0.063 Uiso 1 1 calc R . .
N3 N 0.8236(6) 0.7087(6) 0.3050(6) 0.0645(16) Uani 1 1 d . . .
C10 C 1.3415(6) 0.0927(6) 0.2242(6) 0.0588(17) Uani 1 1 d . . .
H10 H 1.4236 0.0355 0.2239 0.071 Uiso 1 1 calc R . .
C8 C 1.1174(5) 0.2482(5) 0.3204(4) 0.0370(11) Uani 1 1 d . . .
C11 C 1.3224(6) 0.1083(6) 0.1276(6) 0.0586(17) Uani 1 1 d . . .
H11 H 1.3896 0.0585 0.0642 0.070 Uiso 1 1 calc R . .
C20 C 0.1113(6) 0.9864(5) 0.5620(5) 0.0446(13) Uani 1 1 d . . .
H20 H 0.1149 1.0232 0.4978 0.054 Uiso 1 1 calc R . .
C19 C 0.0192(6) 1.0527(5) 0.6619(5) 0.0514(15) Uani 1 1 d . . .
H19 H -0.0388 1.1341 0.6647 0.062 Uiso 1 1 calc R . .
O7 O 0.8648(6) 0.6395(5) 0.2210(4) 0.0689(13) Uani 1 1 d . . .
C14 C 1.2637(7) 0.1417(7) -0.0630(5) 0.0650(19) Uani 1 1 d . . .
H14A H 1.3586 0.1215 -0.0749 0.078 Uiso 1 1 calc R . .
H14B H 1.2496 0.1851 -0.1238 0.078 Uiso 1 1 calc R . .
O9 O 0.8120(10) 0.8155(6) 0.3047(6) 0.128(3) Uani 1 1 d . . .
C15 C 1.2400(10) 0.0285(9) -0.0611(7) 0.095(3) Uani 1 1 d . . .
H15A H 1.2602 -0.0180 -0.0044 0.142 Uiso 1 1 calc R . .
H15B H 1.2984 -0.0197 -0.1304 0.142 Uiso 1 1 calc R . .
H15C H 1.1455 0.0477 -0.0474 0.142 Uiso 1 1 calc R . .
C17 C 0.0987(6) 0.8776(5) 0.7549(5) 0.0426(13) Uani 1 1 d . . .
H17 H 0.0934 0.8423 0.8200 0.051 Uiso 1 1 calc R . .
C26 C 0.6024(6) 0.6237(6) 0.0575(4) 0.0482(14) Uani 1 1 d . . .
H26 H 0.6650 0.5819 -0.0106 0.058 Uiso 1 1 calc R . .
C29 C 0.8534(6) 0.4303(6) 0.0420(5) 0.0557(17) Uani 1 1 d . . .
H29A H 0.9405 0.3908 0.0485 0.067 Uiso 1 1 calc R . .
H29B H 0.8640 0.4891 -0.0124 0.067 Uiso 1 1 calc R . .
C18 C 0.0128(6) 0.9985(6) 0.7572(5) 0.0497(15) Uani 1 1 d . . .
H18 H -0.0499 1.0437 0.8240 0.060 Uiso 1 1 calc R . .
C30 C 0.8186(10) 0.3344(7) 0.0049(7) 0.084(3) Uani 1 1 d . . .
H30A H 0.8086 0.2757 0.0584 0.127 Uiso 1 1 calc R . .
H30B H 0.8909 0.2923 -0.0636 0.127 Uiso 1 1 calc R . .
H30C H 0.7340 0.3735 -0.0038 0.127 Uiso 1 1 calc R . .
C31 C 0.4632(10) 0.8866(9) 0.6135(9) 0.108(4) Uani 1 1 d . . .
H31A H 0.3689 0.9341 0.6269 0.162 Uiso 1 1 calc R . .
H31B H 0.5152 0.9391 0.5898 0.162 Uiso 1 1 calc R . .
H31C H 0.4684 0.8531 0.6796 0.162 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
O4 C16 1.351(6) . ?
O4 Zn1 2.071(3) . ?
O4 Dy1 2.316(4) 2_666 ?
C16 C17 1.384(7) . ?
C16 C21 1.423(7) . ?
Dy1 O2 2.153(3) . ?
Dy1 O5 2.299(3) . ?
Dy1 O4 2.316(4) 2_666 ?
Dy1 O1 2.393(3) . ?
Dy1 N1 2.450(4) . ?
Dy1 O8 2.478(4) . ?
Dy1 O7 2.488(5) . ?
Dy1 O6 2.520(3) . ?
Dy1 Zn1 3.5054(7) 2_666 ?
Zn1 N2 2.053(4) . ?
Zn1 O5 2.065(3) . ?
Zn1 O1 2.068(3) . ?
Zn1 O10 2.200(4) . ?
Zn1 O1 2.301(3) 2_666 ?
Zn1 Dy1 3.5054(7) 2_666 ?
O1 C1 1.375(6) . ?
O1 Zn1 2.301(3) 2_666 ?
O5 C28 1.329(6) . ?
O2 C13 1.317(6) . ?
O6 C27 1.398(6) . ?
O6 C29 1.455(6) . ?
N2 C22 1.276(7) . ?
N2 C21 1.422(6) . ?
C7 N1 1.292(6) . ?
C7 C8 1.434(7) . ?
N1 C6 1.429(6) . ?
O8 N3 1.278(7) . ?
C28 C27 1.400(7) . ?
C28 C23 1.418(7) . ?
C1 C2 1.381(7) . ?
C1 C6 1.401(7) . ?
C6 C5 1.398(7) . ?
O3 C12 1.365(7) . ?
O3 C14 1.425(7) . ?
C21 C20 1.390(7) . ?
C27 C26 1.364(7) . ?
C23 C24 1.401(7) . ?
C23 C22 1.448(7) . ?
C3 C4 1.369(8) . ?
C3 C2 1.399(8) . ?
C25 C24 1.354(8) . ?
C25 C26 1.403(8) . ?
C12 C11 1.377(8) . ?
C12 C13 1.417(7) . ?
O10 C31 1.400(9) . ?
C13 C8 1.397(7) . ?
C5 C4 1.374(8) . ?
C9 C10 1.355(8) . ?
C9 C8 1.408(7) . ?
N3 O9 1.203(8) . ?
N3 O7 1.251(7) . ?
C10 C11 1.390(10) . ?
C20 C19 1.382(8) . ?
C19 C18 1.376(9) . ?
C14 C15 1.440(11) . ?
C17 C18 1.383(8) . ?
C29 C30 1.493(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
C16 O4 Zn1 108.7(3) . . ?
C16 O4 Dy1 122.7(3) . 2_666 ?
Zn1 O4 Dy1 105.92(14) . 2_666 ?
O4 C16 C17 121.9(5) . . ?
O4 C16 C21 119.1(4) . . ?
C17 C16 C21 119.0(5) . . ?
O2 Dy1 O5 148.34(13) . . ?
O2 Dy1 O4 89.18(14) . 2_666 ?
O5 Dy1 O4 93.30(12) . 2_666 ?
O2 Dy1 O1 141.27(13) . . ?
O5 Dy1 O1 69.05(11) . . ?
O4 Dy1 O1 74.75(11) 2_666 . ?
O2 Dy1 N1 75.73(13) . . ?
O5 Dy1 N1 135.92(12) . . ?
O4 Dy1 N1 86.44(13) 2_666 . ?
O1 Dy1 N1 68.42(12) . . ?
O2 Dy1 O8 110.34(15) . . ?
O5 Dy1 O8 82.35(13) . . ?
O4 Dy1 O8 149.27(13) 2_666 . ?
O1 Dy1 O8 75.31(13) . . ?
N1 Dy1 O8 76.27(14) . . ?
O2 Dy1 O7 82.37(17) . . ?
O5 Dy1 O7 84.05(16) . . ?
O4 Dy1 O7 158.66(14) 2_666 . ?
O1 Dy1 O7 123.16(14) . . ?
N1 Dy1 O7 110.14(15) . . ?
O8 Dy1 O7 51.45(15) . . ?
O2 Dy1 O6 83.96(13) . . ?
O5 Dy1 O6 64.61(11) . . ?
O4 Dy1 O6 88.12(13) 2_666 . ?
O1 Dy1 O6 129.23(11) . . ?
N1 Dy1 O6 159.03(13) . . ?
O8 Dy1 O6 116.53(14) . . ?
O7 Dy1 O6 71.58(15) . . ?
O2 Dy1 Zn1 119.65(11) . 2_666 ?
O5 Dy1 Zn1 75.59(9) . 2_666 ?
O4 Dy1 Zn1 34.62(8) 2_666 2_666 ?
O1 Dy1 Zn1 40.69(8) . 2_666 ?
N1 Dy1 Zn1 79.89(9) . 2_666 ?
O8 Dy1 Zn1 115.99(10) . 2_666 ?
O7 Dy1 Zn1 157.86(13) . 2_666 ?
O6 Dy1 Zn1 106.37(9) . 2_666 ?
N2 Zn1 O5 87.92(14) . . ?
N2 Zn1 O1 167.57(15) . . ?
O5 Zn1 O1 80.14(13) . . ?
N2 Zn1 O4 81.31(15) . . ?
O5 Zn1 O4 164.92(14) . . ?
O1 Zn1 O4 111.06(14) . . ?
N2 Zn1 O10 88.64(17) . . ?
O5 Zn1 O10 96.66(16) . . ?
O1 Zn1 O10 89.31(15) . . ?
O4 Zn1 O10 93.62(15) . . ?
N2 Zn1 O1 100.61(14) . 2_666 ?
O5 Zn1 O1 90.21(13) . 2_666 ?
O1 Zn1 O1 83.01(12) . 2_666 ?
O4 Zn1 O1 81.50(13) . 2_666 ?
O10 Zn1 O1 168.69(16) . 2_666 ?
N2 Zn1 Dy1 96.25(11) . 2_666 ?
O5 Zn1 Dy1 132.74(10) . 2_666 ?
O1 Zn1 Dy1 94.41(9) . 2_666 ?
O4 Zn1 Dy1 39.45(10) . 2_666 ?
O10 Zn1 Dy1 130.39(13) . 2_666 ?
O1 Zn1 Dy1 42.69(8) 2_666 2_666 ?
C1 O1 Zn1 124.8(3) . . ?
C1 O1 Zn1 114.8(3) . 2_666 ?
Zn1 O1 Zn1 96.99(12) . 2_666 ?
C1 O1 Dy1 115.5(3) . . ?
Zn1 O1 Dy1 103.28(13) . . ?
Zn1 O1 Dy1 96.63(11) 2_666 . ?
C28 O5 Zn1 127.6(3) . . ?
C28 O5 Dy1 125.6(3) . . ?
Zn1 O5 Dy1 106.69(14) . . ?
C13 O2 Dy1 140.9(3) . . ?
C27 O6 C29 118.4(4) . . ?
C27 O6 Dy1 116.9(3) . . ?
C29 O6 Dy1 123.6(3) . . ?
C22 N2 C21 122.8(4) . . ?
C22 N2 Zn1 128.3(3) . . ?
C21 N2 Zn1 108.9(3) . . ?
N1 C7 C8 128.7(5) . . ?
C7 N1 C6 119.7(4) . . ?
C7 N1 Dy1 127.2(3) . . ?
C6 N1 Dy1 113.1(3) . . ?
N3 O8 Dy1 94.9(3) . . ?
O5 C28 C27 118.0(4) . . ?
O5 C28 C23 124.1(4) . . ?
C27 C28 C23 118.0(4) . . ?
O1 C1 C2 121.0(5) . . ?
O1 C1 C6 119.4(4) . . ?
C2 C1 C6 119.6(5) . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 N1 123.9(4) . . ?
C1 C6 N1 116.9(4) . . ?
C12 O3 C14 119.6(5) . . ?
C20 C21 N2 125.2(5) . . ?
C20 C21 C16 119.5(5) . . ?
N2 C21 C16 115.1(4) . . ?
C26 C27 O6 124.3(5) . . ?
C26 C27 C28 122.2(5) . . ?
O6 C27 C28 113.4(4) . . ?
C24 C23 C28 118.7(5) . . ?
C24 C23 C22 117.4(5) . . ?
C28 C23 C22 123.9(5) . . ?
C4 C3 C2 120.4(5) . . ?
C24 C25 C26 119.9(5) . . ?
O3 C12 C11 125.1(5) . . ?
O3 C12 C13 114.9(5) . . ?
C11 C12 C13 120.0(6) . . ?
C31 O10 Zn1 135.0(5) . . ?
O2 C13 C8 122.8(4) . . ?
O2 C13 C12 118.3(5) . . ?
C8 C13 C12 118.9(5) . . ?
N2 C22 C23 126.2(5) . . ?
C1 C2 C3 120.1(5) . . ?
C25 C24 C23 121.8(5) . . ?
C4 C5 C6 120.7(5) . . ?
C10 C9 C8 120.5(6) . . ?
C3 C4 C5 120.0(5) . . ?
O9 N3 O7 124.2(7) . . ?
O9 N3 O8 118.8(7) . . ?
O7 N3 O8 117.0(5) . . ?
C9 C10 C11 120.7(6) . . ?
C13 C8 C9 119.5(5) . . ?
C13 C8 C7 123.5(5) . . ?
C9 C8 C7 117.0(5) . . ?
C12 C11 C10 120.2(6) . . ?
C19 C20 C21 120.1(6) . . ?
C18 C19 C20 120.3(5) . . ?
N3 O7 Dy1 95.2(4) . . ?
O3 C14 C15 113.0(7) . . ?
C18 C17 C16 120.3(5) . . ?
C27 C26 C25 119.3(5) . . ?
O6 C29 C30 111.8(6) . . ?
C19 C18 C17 120.8(5) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.128
