# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_p14403
_database_code_depnum_ccdc_archive 'CCDC 1519272'
_audit_update_record             
;
2016-11-25 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H52 Dy2 N6 O20 Zn2, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H56 Cl4 Dy2 N6 O20 Zn2'
_chemical_formula_weight         1778.64

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5972(3)
_cell_length_b                   11.1817(3)
_cell_length_c                   13.6846(4)
_cell_angle_alpha                100.366(2)
_cell_angle_beta                 91.738(2)
_cell_angle_gamma                97.091(2)
_cell_volume                     1580.59(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16799
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      28.60

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_F_000             878
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.336
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) Microfocus Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle kappa-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_type            'Eos CCD'
_diffrn_detector_area_resol_mean 8.0534
_diffrn_reflns_number            29062
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         28.900
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7554
_reflns_number_gt                7014
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.37.34 (Agilent Technologies, 2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          'O10-H10 restrained to 0.88(4) Ang'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+2.4864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual-space direct methods'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7554
_refine_ls_number_parameters     429
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.42236(2) 0.34647(2) 0.66255(2) 0.01202(4) Uani 1 1 d . . . . .
Zn1 Zn 0.35665(3) 0.46603(3) 0.44819(2) 0.01188(7) Uani 1 1 d . . . . .
O1 O 0.46503(19) 0.26548(18) 0.79022(14) 0.0187(4) Uani 1 1 d . . . . .
C1 C 0.5532(3) 0.2089(2) 0.8242(2) 0.0160(5) Uani 1 1 d . . . . .
C2 C 0.5560(3) 0.1962(3) 0.9258(2) 0.0199(6) Uani 1 1 d . . . . .
O2 O 0.4610(2) 0.2474(2) 0.97800(14) 0.0261(5) Uani 1 1 d . . . . .
C8 C 0.4485(3) 0.2280(3) 1.0779(2) 0.0322(8) Uani 1 1 d . . . . .
H8A H 0.4340 0.1398 1.0781 0.048 Uiso 1 1 calc R U . . .
H8B H 0.3763 0.2665 1.1062 0.048 Uiso 1 1 calc R U . . .
H8C H 0.5267 0.2645 1.1178 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6492(3) 0.1401(3) 0.9654(2) 0.0248(7) Uani 1 1 d . . . . .
H3A H 0.6490 0.1326 1.0334 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7444(3) 0.0940(3) 0.9060(2) 0.0254(7) Uani 1 1 d . . . . .
H4A H 0.8093 0.0569 0.9339 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7427(3) 0.1031(3) 0.8077(2) 0.0214(6) Uani 1 1 d . . . . .
H5A H 0.8067 0.0714 0.7674 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6475(3) 0.1588(2) 0.7646(2) 0.0165(5) Uani 1 1 d . . . . .
C7 C 0.6497(3) 0.1582(2) 0.6591(2) 0.0162(5) Uani 1 1 d . . . . .
H7A H 0.7148 0.1191 0.6251 0.019 Uiso 1 1 calc R U . . .
N1 N 0.5730(2) 0.2049(2) 0.60557(16) 0.0132(4) Uani 1 1 d . . . . .
C9 C 0.5812(2) 0.1827(2) 0.50024(19) 0.0131(5) Uani 1 1 d . . . . .
C10 C 0.6244(3) 0.0781(2) 0.4475(2) 0.0161(5) Uani 1 1 d . . . . .
H10A H 0.6521 0.0191 0.4824 0.019 Uiso 1 1 calc R U . . .
C11 C 0.6274(3) 0.0596(3) 0.3450(2) 0.0194(6) Uani 1 1 d . . . . .
H11A H 0.6579 -0.0113 0.3097 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5854(3) 0.1451(3) 0.2940(2) 0.0176(6) Uani 1 1 d . . . . .
H12A H 0.5877 0.1328 0.2236 0.021 Uiso 1 1 calc R U . . .
C13 C 0.5400(2) 0.2486(2) 0.34527(19) 0.0148(5) Uani 1 1 d . . . . .
H13A H 0.5109 0.3064 0.3097 0.018 Uiso 1 1 calc R U . . .
C14 C 0.5370(2) 0.2683(2) 0.44845(19) 0.0127(5) Uani 1 1 d . . . . .
O3 O 0.49270(17) 0.36992(16) 0.50100(13) 0.0120(4) Uani 1 1 d . . . . .
O4 O 0.30926(17) 0.47548(16) 0.59432(13) 0.0140(4) Uani 1 1 d . . . . .
C15 C 0.2353(2) 0.5496(2) 0.64573(19) 0.0133(5) Uani 1 1 d . . . . .
C16 C 0.2433(2) 0.5644(2) 0.75050(19) 0.0139(5) Uani 1 1 d . . . . .
O5 O 0.33210(18) 0.49936(18) 0.78691(13) 0.0177(4) Uani 1 1 d . . . . .
C22 C 0.3272(3) 0.4882(3) 0.8900(2) 0.0206(6) Uani 1 1 d . . . . .
H22A H 0.3517 0.5689 0.9321 0.031 Uiso 1 1 calc R U . . .
H22B H 0.3861 0.4319 0.9046 0.031 Uiso 1 1 calc R U . . .
H22C H 0.2404 0.4562 0.9035 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1713(3) 0.6397(2) 0.8096(2) 0.0164(5) Uani 1 1 d . . . . .
H17A H 0.1792 0.6488 0.8799 0.020 Uiso 1 1 calc R U . . .
C18 C 0.0864(3) 0.7027(3) 0.7650(2) 0.0209(6) Uani 1 1 d . . . . .
H18A H 0.0356 0.7543 0.8050 0.025 Uiso 1 1 calc R U . . .
C19 C 0.0766(3) 0.6899(3) 0.6635(2) 0.0189(6) Uani 1 1 d . . . . .
H19A H 0.0184 0.7329 0.6339 0.023 Uiso 1 1 calc R U . . .
C20 C 0.1509(2) 0.6147(2) 0.60165(19) 0.0140(5) Uani 1 1 d . . . . .
C21 C 0.1377(3) 0.6132(2) 0.4956(2) 0.0157(5) Uani 1 1 d . . . . .
H21A H 0.0732 0.6557 0.4736 0.019 Uiso 1 1 calc R U . . .
N2 N 0.2049(2) 0.5601(2) 0.42861(16) 0.0127(4) Uani 1 1 d . . . . .
C23 C 0.1862(2) 0.5641(2) 0.32607(19) 0.0131(5) Uani 1 1 d . . . . .
C24 C 0.0770(3) 0.5951(3) 0.2825(2) 0.0175(6) Uani 1 1 d . . . . .
H24A H 0.0087 0.6166 0.3225 0.021 Uiso 1 1 calc R U . . .
C25 C 0.0677(3) 0.5948(3) 0.1815(2) 0.0195(6) Uani 1 1 d . . . . .
H25A H -0.0064 0.6170 0.1523 0.023 Uiso 1 1 calc R U . . .
C26 C 0.1669(3) 0.5620(3) 0.1230(2) 0.0207(6) Uani 1 1 d . . . . .
H26A H 0.1602 0.5613 0.0535 0.025 Uiso 1 1 calc R U . . .
C27 C 0.2756(3) 0.5302(3) 0.1648(2) 0.0173(6) Uani 1 1 d . . . . .
H27A H 0.3423 0.5070 0.1235 0.021 Uiso 1 1 calc R U . . .
C28 C 0.2884(2) 0.5319(2) 0.26661(19) 0.0138(5) Uani 1 1 d . . . . .
O6 O 0.39606(17) 0.50599(17) 0.30965(13) 0.0142(4) Uani 1 1 d . . . . .
O7 O 0.27889(19) 0.18979(18) 0.55078(15) 0.0200(4) Uani 1 1 d . . . . .
O8 O 0.2020(2) 0.2624(2) 0.69282(16) 0.0274(5) Uani 1 1 d . . . . .
N3 N 0.1858(3) 0.1950(3) 0.6082(2) 0.0380(7) Uani 1 1 d . . . . .
O9 O 0.0698(3) 0.1230(5) 0.5766(4) 0.124(2) Uani 1 1 d . . . . .
O10 O 0.24250(19) 0.29150(18) 0.39034(15) 0.0194(4) Uani 1 1 d D . . . .
H10 H 0.246(3) 0.240(3) 0.427(2) 0.023 Uiso 1 1 d D U . . .
C29 C 0.2246(3) 0.2212(3) 0.2916(2) 0.0259(7) Uani 1 1 d . . . . .
H29A H 0.1662 0.1461 0.2917 0.039 Uiso 1 1 calc R U . . .
H29B H 0.1885 0.2696 0.2474 0.039 Uiso 1 1 calc R U . . .
H29C H 0.3067 0.1997 0.2681 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.10353(10) 0.22937(11) 1.00513(7) 0.0515(3) Uani 1 1 d . . . . .
C31 C 0.1595(4) 0.1700(3) 0.8894(3) 0.0403(9) Uani 1 1 d . . . . .
H31A H 0.1196 0.2065 0.8375 0.048 Uiso 1 1 calc R U . . .
H31B H 0.2527 0.1947 0.8908 0.048 Uiso 1 1 calc R U . . .
Cl2 Cl 0.12820(14) 0.01102(10) 0.85730(9) 0.0664(3) 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 O1 2.1679(18) . ?
Dy1 O4 2.2875(17) . ?
Dy1 O6 2.3484(19) 2_666 ?
Dy1 O3 2.4025(17) . ?
Dy1 N1 2.433(2) . ?
Dy1 O7 2.441(2) . ?
Dy1 O8 2.483(2) . ?
Dy1 O5 2.4878(18) . ?
Zn1 N2 2.063(2) . ?
Zn1 O4 2.0641(17) . ?
Zn1 O6 2.0677(18) . ?
Zn1 O3 2.0868(18) . ?
Zn1 O10 2.168(2) . ?
Zn1 O3 2.2688(18) 2_666 ?
O1 C1 1.310(3) . ?
C1 C6 1.414(4) . ?
C1 C2 1.423(4) . ?
C2 O2 1.375(3) . ?
C2 C3 1.380(4) . ?
O2 C8 1.429(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.403(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.368(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.415(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.443(4) . ?
C7 N1 1.295(3) . ?
C7 H7A 0.9500 . ?
N1 C9 1.425(3) . ?
C9 C10 1.395(4) . ?
C9 C14 1.404(4) . ?
C10 C11 1.382(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(4) . ?
C13 H13A 0.9500 . ?
C14 O3 1.373(3) . ?
O3 Zn1 2.2688(18) 2_666 ?
O4 C15 1.335(3) . ?
C15 C20 1.407(4) . ?
C15 C16 1.412(4) . ?
C16 C17 1.377(4) . ?
C16 O5 1.391(3) . ?
O5 C22 1.441(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 C18 1.399(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.370(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.411(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.450(4) . ?
C21 N2 1.284(3) . ?
C21 H21A 0.9500 . ?
N2 C23 1.421(3) . ?
C23 C24 1.395(4) . ?
C23 C28 1.417(4) . ?
C24 C25 1.382(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.387(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.383(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.393(4) . ?
C27 H27A 0.9500 . ?
C28 O6 1.355(3) . ?
O6 Dy1 2.3484(18) 2_666 ?
O7 N3 1.280(3) . ?
O8 N3 1.257(4) . ?
N3 O9 1.394(5) . ?
O10 C29 1.430(3) . ?
O10 H10 0.83(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl1 C31 1.754(4) . ?
C31 Cl2 1.740(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?

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
O1 Dy1 O4 148.39(7) . . ?
O1 Dy1 O6 94.51(7) . 2_666 ?
O4 Dy1 O6 91.43(6) . 2_666 ?
O1 Dy1 O3 142.75(6) . . ?
O4 Dy1 O3 68.51(6) . . ?
O6 Dy1 O3 73.84(6) 2_666 . ?
O1 Dy1 N1 75.10(7) . . ?
O4 Dy1 N1 136.46(7) . . ?
O6 Dy1 N1 84.15(7) 2_666 . ?
O3 Dy1 N1 68.68(6) . . ?
O1 Dy1 O7 105.82(7) . . ?
O4 Dy1 O7 82.40(7) . . ?
O6 Dy1 O7 150.55(6) 2_666 . ?
O3 Dy1 O7 77.12(6) . . ?
N1 Dy1 O7 80.86(7) . . ?
O1 Dy1 O8 81.53(7) . . ?
O4 Dy1 O8 79.71(7) . . ?
O6 Dy1 O8 154.07(7) 2_666 . ?
O3 Dy1 O8 123.59(7) . . ?
N1 Dy1 O8 118.94(7) . . ?
O7 Dy1 O8 52.79(7) . . ?
O1 Dy1 O5 84.07(7) . . ?
O4 Dy1 O5 65.86(6) . . ?
O6 Dy1 O5 83.06(6) 2_666 . ?
O3 Dy1 O5 127.71(6) . . ?
N1 Dy1 O5 154.54(7) . . ?
O7 Dy1 O5 119.49(6) . . ?
O8 Dy1 O5 71.06(7) . . ?
N2 Zn1 O4 87.46(8) . . ?
N2 Zn1 O6 81.48(8) . . ?
O4 Zn1 O6 164.40(7) . . ?
N2 Zn1 O3 166.39(8) . . ?
O4 Zn1 O3 79.04(7) . . ?
O6 Zn1 O3 112.10(7) . . ?
N2 Zn1 O10 91.51(8) . . ?
O4 Zn1 O10 96.52(7) . . ?
O6 Zn1 O10 94.74(7) . . ?
O3 Zn1 O10 88.36(7) . . ?
N2 Zn1 O3 98.16(7) . 2_666 ?
O4 Zn1 O3 88.58(7) . 2_666 ?
O6 Zn1 O3 82.18(7) . 2_666 ?
O3 Zn1 O3 83.34(7) . 2_666 ?
O10 Zn1 O3 169.27(7) . 2_666 ?
C1 O1 Dy1 139.73(17) . . ?
O1 C1 C6 123.2(2) . . ?
O1 C1 C2 119.3(3) . . ?
C6 C1 C2 117.5(2) . . ?
O2 C2 C3 125.3(3) . . ?
O2 C2 C1 113.5(2) . . ?
C3 C2 C1 121.2(3) . . ?
C2 O2 C8 117.2(2) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C1 C6 C5 119.9(2) . . ?
C1 C6 C7 122.8(2) . . ?
C5 C6 C7 117.3(3) . . ?
N1 C7 C6 127.3(3) . . ?
N1 C7 H7A 116.4 . . ?
C6 C7 H7A 116.4 . . ?
C7 N1 C9 119.0(2) . . ?
C7 N1 Dy1 127.89(18) . . ?
C9 N1 Dy1 112.87(16) . . ?
C10 C9 C14 119.7(2) . . ?
C10 C9 N1 123.0(2) . . ?
C14 C9 N1 117.3(2) . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11A 120.2 . . ?
C12 C11 H11A 120.2 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
O3 C14 C13 121.6(2) . . ?
O3 C14 C9 119.2(2) . . ?
C13 C14 C9 119.2(2) . . ?
C14 O3 Zn1 125.69(15) . . ?
C14 O3 Zn1 114.92(15) . 2_666 ?
Zn1 O3 Zn1 96.66(7) . 2_666 ?
C14 O3 Dy1 114.36(14) . . ?
Zn1 O3 Dy1 103.07(7) . . ?
Zn1 O3 Dy1 97.40(6) 2_666 . ?
C15 O4 Zn1 128.01(16) . . ?
C15 O4 Dy1 123.87(15) . . ?
Zn1 O4 Dy1 107.89(7) . . ?
O4 C15 C20 123.8(2) . . ?
O4 C15 C16 118.0(2) . . ?
C20 C15 C16 118.2(2) . . ?
C17 C16 O5 124.2(2) . . ?
C17 C16 C15 122.0(2) . . ?
O5 C16 C15 113.8(2) . . ?
C16 O5 C22 117.0(2) . . ?
C16 O5 Dy1 116.54(15) . . ?
C22 O5 Dy1 121.67(16) . . ?
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 . . ?
C16 C17 C18 119.4(2) . . ?
C16 C17 H17A 120.3 . . ?
C18 C17 H17A 120.3 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19A 119.1 . . ?
C20 C19 H19A 119.1 . . ?
C15 C20 C19 118.9(2) . . ?
C15 C20 C21 124.1(2) . . ?
C19 C20 C21 117.0(2) . . ?
N2 C21 C20 126.3(2) . . ?
N2 C21 H21A 116.9 . . ?
C20 C21 H21A 116.9 . . ?
C21 N2 C23 122.6(2) . . ?
C21 N2 Zn1 127.92(19) . . ?
C23 N2 Zn1 109.42(16) . . ?
C24 C23 C28 119.9(2) . . ?
C24 C23 N2 125.0(2) . . ?
C28 C23 N2 115.1(2) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
O6 C28 C27 121.7(2) . . ?
O6 C28 C23 119.8(2) . . ?
C27 C28 C23 118.4(2) . . ?
C28 O6 Zn1 108.87(15) . . ?
C28 O6 Dy1 119.68(15) . 2_666 ?
Zn1 O6 Dy1 105.12(7) . 2_666 ?
N3 O7 Dy1 94.55(18) . . ?
N3 O8 Dy1 93.19(17) . . ?
O8 N3 O7 119.3(3) . . ?
O8 N3 O9 121.5(3) . . ?
O7 N3 O9 119.2(3) . . ?
C29 O10 Zn1 130.90(18) . . ?
C29 O10 H10 105(2) . . ?
Zn1 O10 H10 113(2) . . ?
O10 C29 H29A 109.5 . . ?
O10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl2 C31 Cl1 113.5(2) . . ?
Cl2 C31 H31A 108.9 . . ?
Cl1 C31 H31A 108.9 . . ?
Cl2 C31 H31B 108.9 . . ?
Cl1 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10 O7 0.83(3) 1.91(3) 2.687(3) 155(3) .
C31 H31A O8 0.99 2.34 3.077(4) 130.3 .
C31 H31B O2 0.99 2.43 3.336(5) 151.6 .

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.099

# start Validation Reply Form
_vrf_PLAT220_p14403              
;
PROBLEM: Non-Solvent Resd 1 O eq(max)/Ueq(min) Range 10.0 Ratio
RESPONSE: This reflects the difference between O atoms in the cluster 
core and the outer O of a chelating NO3 with large thermal motion.
;
_vrf_PLAT230_p14403              
;
PROBLEM: Hirshfeld Test Diff for O8--N3   11.5 s.u
RESPONSE: This is often observed between the N and outer O of a chelating NO3 
with large thermal motion (or perhaps unresolved disorder.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_co2dy2m
_database_code_depnum_ccdc_archive 'CCDC 1519270'
_audit_update_record             
;
2016-11-25 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H52 Co2 Dy2 N6 O20, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H56 Cl4 Co2 Dy2 N6 O20'
_chemical_formula_weight         1765.76

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.2372(9)
_cell_length_b                   24.2022(18)
_cell_length_c                   11.0898(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.717(2)
_cell_angle_gamma                90
_cell_volume                     3161.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1593
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      27.81

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.101
_shelx_estimated_absorpt_T_min   0.446
_shelx_estimated_absorpt_T_max   0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.354
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, ω-scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            21072
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.729
_diffrn_reflns_theta_max         27.952
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6971
_reflns_number_gt                6385
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2000)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'
_refine_special_details          
;
O10-H10 was restrained to 0.88(4) Ang.
The methylene group of the lattice CH2Cl2 was disordered (89:11) and 
refined as an anisotropic C with sof 0.89 and an isotropic C with sof 
0.11, applying similarity restraints to the C-Cl distances.
The largest peak in the final difference map was 5.10 e Ang-3 near Dy1.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0882P)²+11.2587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual-space direct methods'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6971
_refine_ls_number_parameters     433
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.077
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.51789(2) 0.59781(2) 0.67907(2) 0.01525(11) Uani 1 1 d . . . . .
Co1 Co 0.36072(6) 0.50509(3) 0.45664(6) 0.01488(16) Uani 1 1 d . . . . .
O1 O 0.6196(3) 0.65223(16) 0.8196(3) 0.0212(8) Uani 1 1 d . . . . .
C1 C 0.7062(4) 0.6510(2) 0.9197(5) 0.0187(10) Uani 1 1 d . . . . .
C2 C 0.7685(5) 0.7002(2) 0.9598(5) 0.0219(11) Uani 1 1 d . . . . .
O2 O 0.7298(3) 0.74498(16) 0.8828(4) 0.0255(8) Uani 1 1 d . . . . .
C8 C 0.7950(6) 0.7943(3) 0.9085(7) 0.0407(16) Uani 1 1 d . . . . .
H8A H 0.7654 0.8211 0.8414 0.061 Uiso 1 1 calc R U . . .
H8B H 0.8744 0.7860 0.9131 0.061 Uiso 1 1 calc R U . . .
H8C H 0.7902 0.8097 0.9885 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8593(5) 0.7012(3) 1.0656(5) 0.0286(12) Uani 1 1 d . . . . .
H3A H 0.8988 0.7348 1.0918 0.034 Uiso 1 1 calc R U . . .
C4 C 0.8932(5) 0.6524(3) 1.1348(5) 0.0282(12) Uani 1 1 d . . . . .
H4A H 0.9560 0.6531 1.2074 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8357(5) 0.6036(2) 1.0977(5) 0.0248(12) Uani 1 1 d . . . . .
H5A H 0.8590 0.5709 1.1449 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7415(5) 0.6020(2) 0.9888(5) 0.0204(11) Uani 1 1 d . . . . .
C7 C 0.6880(4) 0.5492(2) 0.9560(5) 0.0190(10) Uani 1 1 d . . . . .
H7A H 0.7155 0.5197 1.0125 0.023 Uiso 1 1 calc R U . . .
N1 N 0.6060(4) 0.53752(17) 0.8573(4) 0.0173(8) Uani 1 1 d . . . . .
C9 C 0.5594(4) 0.4836(2) 0.8437(4) 0.0153(9) Uani 1 1 d . . . . .
C10 C 0.5639(5) 0.4473(2) 0.9440(5) 0.0192(10) Uani 1 1 d . . . . .
H10A H 0.6029 0.4581 1.0269 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5116(5) 0.3955(2) 0.9231(5) 0.0222(11) Uani 1 1 d . . . . .
H11A H 0.5168 0.3709 0.9911 0.027 Uiso 1 1 calc R U . . .
C12 C 0.4523(5) 0.3802(2) 0.8031(5) 0.0213(11) Uani 1 1 d . . . . .
H12A H 0.4164 0.3451 0.7892 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4447(5) 0.4158(2) 0.7024(5) 0.0195(10) Uani 1 1 d . . . . .
H13A H 0.4031 0.4051 0.6204 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4980(4) 0.4671(2) 0.7222(5) 0.0171(10) Uani 1 1 d . . . . .
O3 O 0.4938(3) 0.50254(14) 0.6236(3) 0.0167(7) Uani 1 1 d . . . . .
O4 O 0.3922(3) 0.58739(15) 0.4841(3) 0.0187(7) Uani 1 1 d . . . . .
C15 C 0.3607(4) 0.6272(2) 0.3983(5) 0.0181(10) Uani 1 1 d . . . . .
C16 C 0.4167(5) 0.6783(2) 0.4253(5) 0.0229(11) Uani 1 1 d . . . . .
O5 O 0.4974(3) 0.68010(14) 0.5408(3) 0.0211(8) Uani 1 1 d . . . . .
C22 C 0.5488(5) 0.7330(2) 0.5808(5) 0.0263(12) Uani 1 1 d . . . . .
H22A H 0.5956 0.7442 0.5259 0.039 Uiso 1 1 calc R U . . .
H22B H 0.5965 0.7302 0.6672 0.039 Uiso 1 1 calc R U . . .
H22C H 0.4893 0.7606 0.5765 0.039 Uiso 1 1 calc R U . . .
C17 C 0.3957(5) 0.7215(2) 0.3406(6) 0.0285(13) Uani 1 1 d . . . . .
H17A H 0.4359 0.7553 0.3604 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3141(6) 0.7148(2) 0.2244(6) 0.0344(15) Uani 1 1 d . . . . .
H18A H 0.2991 0.7440 0.1650 0.041 Uiso 1 1 calc R U . . .
C19 C 0.2563(6) 0.6656(2) 0.1975(6) 0.0319(14) Uani 1 1 d . . . . .
H19A H 0.1999 0.6617 0.1200 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2786(5) 0.6207(2) 0.2823(5) 0.0232(11) Uani 1 1 d . . . . .
C21 C 0.2156(5) 0.5701(2) 0.2409(5) 0.0228(11) Uani 1 1 d . . . . .
H21A H 0.1571 0.5714 0.1645 0.027 Uiso 1 1 calc R U . . .
N2 N 0.2329(4) 0.52381(18) 0.2997(4) 0.0192(9) Uani 1 1 d . . . . .
C23 C 0.1663(4) 0.4759(2) 0.2563(5) 0.0194(10) Uani 1 1 d . . . . .
C24 C 0.0567(5) 0.4769(2) 0.1759(5) 0.0250(11) Uani 1 1 d . . . . .
H24A H 0.0231 0.5110 0.1432 0.030 Uiso 1 1 calc R U . . .
C25 C -0.0030(5) 0.4278(3) 0.1436(6) 0.0312(13) Uani 1 1 d . . . . .
H25A H -0.0779 0.4283 0.0895 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0468(5) 0.3783(3) 0.1906(6) 0.0292(13) Uani 1 1 d . . . . .
H26A H 0.0063 0.3448 0.1670 0.035 Uiso 1 1 calc R U . . .
C27 C 0.1549(5) 0.3769(2) 0.2713(5) 0.0237(11) Uani 1 1 d . . . . .
H27A H 0.1873 0.3424 0.3034 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2174(4) 0.4258(2) 0.3067(5) 0.0187(10) Uani 1 1 d . . . . .
O6 O 0.3225(3) 0.42597(15) 0.3850(3) 0.0188(7) Uani 1 1 d . . . . .
N3 N 0.3152(4) 0.6162(2) 0.7624(5) 0.0250(10) Uani 1 1 d . . . . .
O7 O 0.3564(3) 0.56753(16) 0.7574(4) 0.0227(8) Uani 1 1 d D . . . .
O8 O 0.3646(4) 0.65548(17) 0.7226(4) 0.0292(9) Uani 1 1 d . . . . .
O9 O 0.2317(4) 0.6230(2) 0.8031(5) 0.0454(12) Uani 1 1 d . . . . .
O10 O 0.2427(3) 0.50083(17) 0.5663(4) 0.0250(8) Uani 1 1 d D . . . .
H10 H 0.267(5) 0.521(3) 0.635(5) 0.030 Uiso 1 1 d D U . . .
C29 C 0.1556(6) 0.4633(3) 0.5759(6) 0.0346(14) Uani 1 1 d . . . . .
H29A H 0.1198 0.4766 0.6395 0.052 Uiso 1 1 calc R U . . .
H29B H 0.0985 0.4607 0.4949 0.052 Uiso 1 1 calc R U . . .
H29C H 0.1888 0.4267 0.6001 0.052 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1115(2) 0.73335(10) 0.4278(3) 0.0702(7) Uani 1 1 d D U . . .
C31A C 0.1069(10) 0.6845(3) 0.5432(10) 0.071(3) Uani 0.89 1 d D U P A 1
H31A H 0.1784 0.6865 0.6112 0.085 Uiso 0.89 1 calc R U P A 1
H31B H 0.0437 0.6937 0.5795 0.085 Uiso 0.89 1 calc R U P A 1
C31B C 0.180(3) 0.6728(16) 0.489(13) 0.11(4) Uiso 0.11 1 d D . P A 2
H31C H 0.2244 0.6794 0.5764 0.130 Uiso 0.11 1 calc R U P A 2
H31D H 0.2345 0.6627 0.4404 0.130 Uiso 0.11 1 calc R U P A 2
Cl2 Cl 0.0888(2) 0.61769(10) 0.4854(3) 0.0702(7) Uani 1 1 d D U . . .


_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 O1 2.159(4) . ?
Dy1 O4 2.303(4) . ?
Dy1 O6 2.325(4) 3_666 ?
Dy1 O3 2.384(3) . ?
Dy1 N1 2.458(4) . ?
Dy1 O7 2.475(4) . ?
Dy1 O5 2.485(4) . ?
Dy1 O8 2.488(4) . ?
Co1 O4 2.036(4) . ?
Co1 N2 2.051(4) . ?
Co1 O6 2.077(4) . ?
Co1 O3 2.109(4) . ?
Co1 O10 2.127(4) . ?
Co1 O3 2.203(4) 3_666 ?
O1 C1 1.311(6) . ?
C1 C6 1.415(7) . ?
C1 C2 1.418(7) . ?
C2 C3 1.381(8) . ?
C2 O2 1.382(7) . ?
O2 C8 1.421(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.408(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.426(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.437(7) . ?
C7 N1 1.300(7) . ?
C7 H7A 0.9500 . ?
N1 C9 1.417(6) . ?
C9 C10 1.407(7) . ?
C9 C14 1.411(7) . ?
C10 C11 1.397(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(8) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(7) . ?
C13 H13A 0.9500 . ?
C14 O3 1.380(6) . ?
O3 Co1 2.203(4) 3_666 ?
O4 C15 1.337(6) . ?
C15 C16 1.405(7) . ?
C15 C20 1.410(7) . ?
C16 C17 1.383(7) . ?
C16 O5 1.390(6) . ?
O5 C22 1.442(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 C18 1.410(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.375(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.415(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.454(8) . ?
C21 N2 1.284(7) . ?
C21 H21A 0.9500 . ?
N2 C23 1.424(7) . ?
C23 C24 1.395(7) . ?
C23 C28 1.409(7) . ?
C24 C25 1.391(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.379(10) . ?
C25 H25A 0.9500 . ?
C26 C27 1.382(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.406(8) . ?
C27 H27A 0.9500 . ?
C28 O6 1.342(6) . ?
O6 Dy1 2.325(4) 3_666 ?
N3 O9 1.236(7) . ?
N3 O8 1.268(7) . ?
N3 O7 1.288(6) . ?
O10 C29 1.427(7) . ?
O10 H10 0.88(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cl1 C31B 1.733(19) . ?
Cl1 C31A 1.754(10) . ?
C31A Cl2 1.730(9) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31B Cl2 1.734(19) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?

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
O1 Dy1 O4 148.47(13) . . ?
O1 Dy1 O6 90.22(14) . 3_666 ?
O4 Dy1 O6 95.11(13) . 3_666 ?
O1 Dy1 O3 141.55(13) . . ?
O4 Dy1 O3 69.34(12) . . ?
O6 Dy1 O3 74.77(12) 3_666 . ?
O1 Dy1 N1 74.94(14) . . ?
O4 Dy1 N1 136.53(13) . . ?
O6 Dy1 N1 82.94(14) 3_666 . ?
O3 Dy1 N1 68.29(13) . . ?
O1 Dy1 O7 106.64(13) . . ?
O4 Dy1 O7 84.44(13) . . ?
O6 Dy1 O7 148.30(13) 3_666 . ?
O3 Dy1 O7 75.48(12) . . ?
N1 Dy1 O7 76.11(14) . . ?
O1 Dy1 O5 84.18(13) . . ?
O4 Dy1 O5 65.06(12) . . ?
O6 Dy1 O5 87.83(13) 3_666 . ?
O3 Dy1 O5 129.14(11) . . ?
N1 Dy1 O5 157.07(13) . . ?
O7 Dy1 O5 119.83(13) . . ?
O1 Dy1 O8 80.52(14) . . ?
O4 Dy1 O8 84.06(14) . . ?
O6 Dy1 O8 159.77(13) 3_666 . ?
O3 Dy1 O8 123.05(13) . . ?
N1 Dy1 O8 111.49(15) . . ?
O7 Dy1 O8 51.86(13) . . ?
O5 Dy1 O8 73.44(14) . . ?
O4 Co1 N2 88.90(16) . . ?
O4 Co1 O6 166.65(15) . . ?
N2 Co1 O6 80.68(16) . . ?
O4 Co1 O3 80.07(14) . . ?
N2 Co1 O3 168.89(16) . . ?
O6 Co1 O3 110.43(14) . . ?
O4 Co1 O10 95.27(16) . . ?
N2 Co1 O10 90.91(17) . . ?
O6 Co1 O10 93.23(15) . . ?
O3 Co1 O10 88.79(15) . . ?
O4 Co1 O3 90.10(14) . 3_666 ?
N2 Co1 O3 100.95(16) . 3_666 ?
O6 Co1 O3 83.77(14) . 3_666 ?
O3 Co1 O3 80.56(14) . 3_666 ?
O10 Co1 O3 167.09(15) . 3_666 ?
C1 O1 Dy1 140.6(3) . . ?
O1 C1 C6 122.4(5) . . ?
O1 C1 C2 119.3(5) . . ?
C6 C1 C2 118.3(5) . . ?
C3 C2 O2 125.0(5) . . ?
C3 C2 C1 121.5(5) . . ?
O2 C2 C1 113.6(5) . . ?
C2 O2 C8 117.1(5) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 119.6(5) . . ?
C1 C6 C7 123.8(5) . . ?
C5 C6 C7 116.6(5) . . ?
N1 C7 C6 127.0(5) . . ?
N1 C7 H7A 116.5 . . ?
C6 C7 H7A 116.5 . . ?
C7 N1 C9 119.1(4) . . ?
C7 N1 Dy1 128.2(3) . . ?
C9 N1 Dy1 112.7(3) . . ?
C10 C9 C14 118.4(5) . . ?
C10 C9 N1 124.3(4) . . ?
C14 C9 N1 117.2(4) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
O3 C14 C13 121.0(5) . . ?
O3 C14 C9 118.5(4) . . ?
C13 C14 C9 120.5(4) . . ?
C14 O3 Co1 124.6(3) . . ?
C14 O3 Co1 114.0(3) . 3_666 ?
Co1 O3 Co1 99.44(14) . 3_666 ?
C14 O3 Dy1 114.9(3) . . ?
Co1 O3 Dy1 102.15(14) . . ?
Co1 O3 Dy1 97.36(13) 3_666 . ?
C15 O4 Co1 126.4(3) . . ?
C15 O4 Dy1 125.5(3) . . ?
Co1 O4 Dy1 107.40(16) . . ?
O4 C15 C16 116.9(5) . . ?
O4 C15 C20 124.4(5) . . ?
C16 C15 C20 118.7(5) . . ?
C17 C16 O5 123.8(5) . . ?
C17 C16 C15 122.0(5) . . ?
O5 C16 C15 114.1(4) . . ?
C16 O5 C22 117.0(4) . . ?
C16 O5 Dy1 118.1(3) . . ?
C22 O5 Dy1 124.0(3) . . ?
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 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 121.7(5) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
C15 C20 C19 118.8(5) . . ?
C15 C20 C21 124.7(5) . . ?
C19 C20 C21 116.5(5) . . ?
N2 C21 C20 125.0(5) . . ?
N2 C21 H21A 117.5 . . ?
C20 C21 H21A 117.5 . . ?
C21 N2 C23 122.5(5) . . ?
C21 N2 Co1 127.3(4) . . ?
C23 N2 Co1 110.0(3) . . ?
C24 C23 C28 121.0(5) . . ?
C24 C23 N2 124.4(5) . . ?
C28 C23 N2 114.5(4) . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 121.0(6) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
O6 C28 C27 122.5(5) . . ?
O6 C28 C23 119.9(5) . . ?
C27 C28 C23 117.7(5) . . ?
C28 O6 Co1 109.1(3) . . ?
C28 O6 Dy1 122.6(3) . 3_666 ?
Co1 O6 Dy1 102.95(15) . 3_666 ?
O9 N3 O8 123.1(5) . . ?
O9 N3 O7 120.7(5) . . ?
O8 N3 O7 116.2(5) . . ?
O9 N3 Dy1 177.1(4) . . ?
O8 N3 Dy1 58.4(3) . . ?
O7 N3 Dy1 57.9(3) . . ?
N3 O7 Dy1 95.9(3) . . ?
N3 O8 Dy1 95.9(3) . . ?
C29 O10 Co1 135.3(4) . . ?
C29 O10 H10 111(4) . . ?
Co1 O10 H10 110(4) . . ?
O10 C29 H29A 109.5 . . ?
O10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl2 C31A Cl1 112.7(7) . . ?
Cl2 C31A H31A 109.0 . . ?
Cl1 C31A H31A 109.0 . . ?
Cl2 C31A H31B 109.0 . . ?
Cl1 C31A H31B 109.0 . . ?
H31A C31A H31B 107.8 . . ?
Cl1 C31B Cl2 113.6(16) . . ?
Cl1 C31B H31C 108.9 . . ?
Cl2 C31B H31C 108.9 . . ?
Cl1 C31B H31D 108.9 . . ?
Cl2 C31B H31D 108.9 . . ?
H31C C31B H31D 107.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O10 H10 O7 0.88(3) 1.88(3) 2.727(6) 161(6) .

_refine_diff_density_max         5.102
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.238

# start Validation Reply Form
_vrf_PLAT213_co2dy2m             
;
PROBLEM: Atom C18 has ADP max/min Ratio 5.7 prolate
RESPONSE: There is a degree of unresolved disorder in some atoms 
of this ligand, which could not be satisfactorily modelled.
;
_vrf_DIFMX02_co2dy2m             
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
         The relevant atom site should be identified.
RESPONSE: This difference \"upeak is near the dysprosium Dy(1).
;
# end Validation Reply Form
####################################################################### 
# 
# 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_p164
_database_code_depnum_ccdc_archive 'CCDC 1519271'
_audit_update_record             
;
2016-11-25 deposited with the CCDC.
2017-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H58 Co2 Dy2 N8 O20, 2(C3 H6 O)'
_chemical_formula_sum            'C68 H70 Co2 Dy2 N8 O22'
_chemical_formula_weight         1794.18

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   13.9549(8)
_cell_length_b                   14.4077(7)
_cell_length_c                   17.3933(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.113(4)
_cell_angle_gamma                90
_cell_volume                     3483.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24096
_cell_measurement_theta_min      2.04
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    2.671
_shelx_estimated_absorpt_T_min   0.430
_shelx_estimated_absorpt_T_max   0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_process_details   
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_diffrn_detector_area_resol_mean 6.667
_diffrn_reflns_number            24484
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7974
_reflns_number_gt                6757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual-space direct methods'
_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         7974
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.67556(2) 0.63218(2) 0.50757(2) 0.03137(5) Uani 1 1 d . . . . .
Co1 Co 0.44626(2) 0.56389(3) 0.43199(2) 0.02914(8) Uani 1 1 d . . . . .
O1 O 0.81866(14) 0.66504(18) 0.55806(13) 0.0467(5) Uani 1 1 d . . . . .
C1 C 0.8661(2) 0.6760(2) 0.62560(19) 0.0439(7) Uani 1 1 d . . . . .
C2 C 0.9690(2) 0.6778(3) 0.6306(2) 0.0538(8) Uani 1 1 d . . . . .
O2 O 1.00727(17) 0.6661(2) 0.56187(17) 0.0673(7) Uani 1 1 d . . . . .
C8 C 1.1088(3) 0.6773(4) 0.5615(3) 0.0754(12) Uani 1 1 d . . . . .
H8A H 1.141741 0.630510 0.595191 0.113 Uiso 1 1 calc R U . . .
H8B H 1.127265 0.739445 0.580399 0.113 Uiso 1 1 calc R U . . .
H8C H 1.127140 0.669630 0.508828 0.113 Uiso 1 1 calc R U . . .
C3 C 1.0214(3) 0.6902(4) 0.7007(3) 0.0700(12) Uani 1 1 d . . . . .
H3A H 1.089601 0.692129 0.703109 0.084 Uiso 1 1 calc R U . . .
C4 C 0.9752(3) 0.6999(4) 0.7681(3) 0.0796(14) Uani 1 1 d . . . . .
H4A H 1.012047 0.708609 0.816174 0.096 Uiso 1 1 calc R U . . .
C5 C 0.8765(3) 0.6969(3) 0.7652(2) 0.0655(11) Uani 1 1 d . . . . .
H5A H 0.845640 0.703061 0.811437 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8204(2) 0.6847(2) 0.69440(19) 0.0466(7) Uani 1 1 d . . . . .
C7 C 0.7177(2) 0.6831(2) 0.69833(17) 0.0432(7) Uani 1 1 d . . . . .
H7A H 0.695653 0.692047 0.747918 0.052 Uiso 1 1 calc R U . . .
N1 N 0.65215(16) 0.67073(17) 0.64176(13) 0.0347(5) Uani 1 1 d . . . . .
C9 C 0.55310(18) 0.6761(2) 0.65633(15) 0.0337(5) Uani 1 1 d . . . . .
C10 C 0.5191(2) 0.7204(2) 0.71981(17) 0.0448(7) Uani 1 1 d . . . . .
H10A H 0.563468 0.748180 0.757556 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4219(2) 0.7245(3) 0.72856(19) 0.0493(8) Uani 1 1 d . . . . .
H11A H 0.399897 0.753594 0.772712 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3564(2) 0.6860(2) 0.67277(19) 0.0451(7) Uani 1 1 d . . . . .
H12A H 0.289334 0.690255 0.678073 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3885(2) 0.6417(2) 0.60970(17) 0.0367(6) Uani 1 1 d . . . . .
H13A H 0.343317 0.615223 0.571827 0.044 Uiso 1 1 calc R U . . .
C14 C 0.48662(18) 0.63533(18) 0.60098(14) 0.0300(5) Uani 1 1 d . . . . .
O3 O 0.52027(12) 0.58911(13) 0.54019(10) 0.0298(4) Uani 1 1 d . . . . .
O4 O 0.58325(12) 0.57397(14) 0.40187(10) 0.0333(4) Uani 1 1 d . . . . .
C15 C 0.61542(19) 0.5619(2) 0.33309(15) 0.0345(5) Uani 1 1 d . . . . .
C16 C 0.7158(2) 0.5648(2) 0.32855(17) 0.0413(6) Uani 1 1 d . . . . .
O5 O 0.76808(14) 0.57507(17) 0.39993(12) 0.0439(5) Uani 1 1 d . . . . .
C22 C 0.8712(2) 0.5832(3) 0.4006(2) 0.0558(9) Uani 1 1 d . . . . .
H22A H 0.886918 0.632544 0.365092 0.084 Uiso 1 1 calc R U . . .
H22B H 0.897966 0.524255 0.384356 0.084 Uiso 1 1 calc R U . . .
H22C H 0.898618 0.598328 0.452962 0.084 Uiso 1 1 calc R U . . .
C17 C 0.7562(2) 0.5575(3) 0.2598(2) 0.0644(11) Uani 1 1 d . . . . .
H17A H 0.824097 0.560169 0.258448 0.077 Uiso 1 1 calc R U . . .
C18 C 0.6961(3) 0.5462(4) 0.1917(2) 0.0812(15) Uani 1 1 d . . . . .
H18A H 0.722974 0.543957 0.143423 0.097 Uiso 1 1 calc R U . . .
C19 C 0.5986(3) 0.5383(4) 0.19439(19) 0.0650(11) Uani 1 1 d . . . . .
H19A H 0.559018 0.527393 0.147982 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5559(2) 0.5461(2) 0.26455(16) 0.0414(6) Uani 1 1 d . . . . .
C21 C 0.4522(2) 0.5408(2) 0.26012(15) 0.0409(6) Uani 1 1 d . . . . .
H21A H 0.419211 0.530071 0.210736 0.049 Uiso 1 1 calc R U . . .
N2 N 0.40099(16) 0.54926(17) 0.31719(12) 0.0335(5) Uani 1 1 d . . . . .
C23 C 0.29923(19) 0.5522(2) 0.30772(15) 0.0357(6) Uani 1 1 d . . . . .
C24 C 0.2451(2) 0.5743(3) 0.23887(19) 0.0528(8) Uani 1 1 d . . . . .
H24A H 0.276460 0.585316 0.193478 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1466(3) 0.5801(4) 0.2363(2) 0.0675(12) Uani 1 1 d . . . . .
H25A H 0.109913 0.594784 0.189214 0.081 Uiso 1 1 calc R U . . .
C26 C 0.1010(2) 0.5643(3) 0.3026(2) 0.0611(10) Uani 1 1 d . . . . .
H26A H 0.032822 0.567770 0.300579 0.073 Uiso 1 1 calc R U . . .
C27 C 0.1535(2) 0.5436(2) 0.37193(19) 0.0459(7) Uani 1 1 d . . . . .
H27A H 0.121203 0.533718 0.417054 0.055 Uiso 1 1 calc R U . . .
C28 C 0.25346(18) 0.5373(2) 0.37568(16) 0.0345(5) Uani 1 1 d . . . . .
O6 O 0.30772(12) 0.51700(14) 0.44179(10) 0.0328(4) Uani 1 1 d . . . . .
N3 N 0.6434(3) 0.8161(2) 0.44090(19) 0.0618(8) Uani 1 1 d . . . . .
O7 O 0.6137(2) 0.7916(2) 0.50486(17) 0.0683(7) Uani 1 1 d . . . . .
O8 O 0.6921(2) 0.75641(19) 0.40804(15) 0.0632(7) Uani 1 1 d . . . . .
O9 O 0.6261(4) 0.8925(3) 0.4135(3) 0.1135(15) Uani 1 1 d . . . . .
O10 O 0.39600(19) 0.70122(17) 0.41908(14) 0.0548(6) Uani 1 1 d . . . . .
C29 C 0.3887(3) 0.7691(3) 0.4594(2) 0.0543(8) Uani 1 1 d . . . . .
H29A H 0.440293 0.780130 0.497730 0.065 Uiso 1 1 calc R U . . .
N4 N 0.3181(3) 0.8288(2) 0.4561(2) 0.0609(8) Uani 1 1 d . . . . .
C30 C 0.2357(4) 0.8140(4) 0.3974(3) 0.0903(15) Uani 1 1 d . . . . .
H30A H 0.228610 0.747481 0.386447 0.136 Uiso 1 1 calc R U . . .
H30B H 0.247438 0.847052 0.349895 0.136 Uiso 1 1 calc R U . . .
H30C H 0.176771 0.837593 0.417058 0.136 Uiso 1 1 calc R U . . .
C31 C 0.3153(5) 0.9077(5) 0.5059(3) 0.113(2) Uani 1 1 d . . . . .
H31A H 0.375659 0.911608 0.539052 0.169 Uiso 1 1 calc R U . . .
H31B H 0.261362 0.901274 0.537934 0.169 Uiso 1 1 calc R U . . .
H31C H 0.306807 0.964211 0.474635 0.169 Uiso 1 1 calc R U . . .
O41 O 1.0583(2) 0.9009(3) 0.5384(2) 0.0882(10) Uani 1 1 d . . . . .
C41 C 0.9714(3) 0.8978(4) 0.5352(3) 0.0720(11) Uani 1 1 d . . . . .
C42 C 0.9103(6) 0.8636(6) 0.4685(5) 0.148(4) Uani 1 1 d . . . . .
H42A H 0.948023 0.859734 0.423722 0.222 Uiso 1 1 calc R U . . .
H42B H 0.856230 0.906344 0.457085 0.222 Uiso 1 1 calc R U . . .
H42C H 0.885661 0.801943 0.480011 0.222 Uiso 1 1 calc R U . . .
C43 C 0.9201(4) 0.9300(5) 0.6004(4) 0.113(2) Uani 1 1 d . . . . .
H43A H 0.964141 0.965678 0.636105 0.170 Uiso 1 1 calc R U . . .
H43B H 0.895835 0.876381 0.627379 0.170 Uiso 1 1 calc R U . . .
H43C H 0.865977 0.969486 0.581106 0.170 Uiso 1 1 calc R U . . .


_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 O1 2.1611(19) . ?
Dy1 O4 2.3066(17) . ?
Dy1 O6 2.3266(19) 3_666 ?
Dy1 O3 2.3711(17) . ?
Dy1 N1 2.449(2) . ?
Dy1 O7 2.452(3) . ?
Dy1 O5 2.506(2) . ?
Dy1 O8 2.515(3) . ?
Co1 O4 2.0319(17) . ?
Co1 N2 2.051(2) . ?
Co1 O6 2.0694(18) . ?
Co1 O3 2.0961(17) . ?
Co1 O10 2.105(2) . ?
Co1 O3 2.296(2) 3_666 ?
O1 C1 1.306(4) . ?
C1 C6 1.411(5) . ?
C1 C2 1.430(4) . ?
C2 O2 1.363(5) . ?
C2 C3 1.376(5) . ?
O2 C8 1.426(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.395(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.410(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.441(4) . ?
C7 N1 1.295(4) . ?
C7 H7A 0.9500 . ?
N1 C9 1.429(3) . ?
C9 C10 1.395(4) . ?
C9 C14 1.404(4) . ?
C10 C11 1.379(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.378(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.394(4) . ?
C13 H13A 0.9500 . ?
C14 O3 1.368(3) . ?
O4 C15 1.326(3) . ?
C15 C20 1.410(4) . ?
C15 C16 1.411(4) . ?
C16 C17 1.371(4) . ?
C16 O5 1.391(4) . ?
O5 C22 1.442(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C17 C18 1.399(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.370(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.410(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.444(4) . ?
C21 N2 1.279(4) . ?
C21 H21A 0.9500 . ?
N2 C23 1.416(3) . ?
C23 C24 1.395(4) . ?
C23 C28 1.409(4) . ?
C24 C25 1.374(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.385(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.386(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.394(4) . ?
C27 H27A 0.9500 . ?
C28 O6 1.351(3) . ?
N3 O9 1.216(5) . ?
N3 O8 1.263(4) . ?
N3 O7 1.271(4) . ?
O10 C29 1.213(4) . ?
C29 N4 1.305(5) . ?
C29 H29A 0.9500 . ?
N4 C31 1.432(6) . ?
N4 C30 1.483(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O41 C41 1.210(5) . ?
C41 C42 1.463(8) . ?
C41 C43 1.469(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O1 Dy1 O4 146.48(7) . . ?
O1 Dy1 O6 89.47(8) . 3_666 ?
O4 Dy1 O6 89.76(7) . 3_666 ?
O1 Dy1 O3 142.30(7) . . ?
O4 Dy1 O3 68.79(6) . . ?
O6 Dy1 O3 74.38(6) 3_666 . ?
O1 Dy1 N1 76.11(8) . . ?
O4 Dy1 N1 136.85(7) . . ?
O6 Dy1 N1 82.31(7) 3_666 . ?
O3 Dy1 N1 68.22(7) . . ?
O1 Dy1 O7 96.52(10) . . ?
O4 Dy1 O7 98.89(9) . . ?
O6 Dy1 O7 153.60(8) 3_666 . ?
O3 Dy1 O7 85.53(9) . . ?
N1 Dy1 O7 74.30(9) . . ?
O1 Dy1 O5 81.76(8) . . ?
O4 Dy1 O5 64.75(6) . . ?
O6 Dy1 O5 86.47(7) 3_666 . ?
O3 Dy1 O5 129.46(6) . . ?
N1 Dy1 O5 155.20(7) . . ?
O7 Dy1 O5 119.80(9) . . ?
O1 Dy1 O8 89.19(9) . . ?
O4 Dy1 O8 77.82(8) . . ?
O6 Dy1 O8 154.93(8) 3_666 . ?
O3 Dy1 O8 119.51(8) . . ?
N1 Dy1 O8 121.52(9) . . ?
O7 Dy1 O8 51.23(10) . . ?
O5 Dy1 O8 68.57(9) . . ?
O4 Co1 N2 88.37(8) . . ?
O4 Co1 O6 162.17(8) . . ?
N2 Co1 O6 80.66(8) . . ?
O4 Co1 O3 79.60(7) . . ?
N2 Co1 O3 167.51(8) . . ?
O6 Co1 O3 111.83(7) . . ?
O4 Co1 O10 102.57(10) . . ?
N2 Co1 O10 85.52(10) . . ?
O6 Co1 O10 90.62(9) . . ?
O3 Co1 O10 93.77(9) . . ?
O4 Co1 O3 86.82(7) . 3_666 ?
N2 Co1 O3 98.38(8) . 3_666 ?
O6 Co1 O3 80.97(7) . 3_666 ?
O3 Co1 O3 84.41(7) . 3_666 ?
O10 Co1 O3 169.98(8) . 3_666 ?
C1 O1 Dy1 140.2(2) . . ?
O1 C1 C6 122.8(3) . . ?
O1 C1 C2 118.8(3) . . ?
C6 C1 C2 118.3(3) . . ?
O2 C2 C3 125.0(3) . . ?
O2 C2 C1 114.5(3) . . ?
C3 C2 C1 120.5(4) . . ?
C2 O2 C8 117.2(3) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C7 116.0(3) . . ?
C1 C6 C7 124.5(3) . . ?
N1 C7 C6 127.2(3) . . ?
N1 C7 H7A 116.4 . . ?
C6 C7 H7A 116.4 . . ?
C7 N1 C9 119.1(2) . . ?
C7 N1 Dy1 127.6(2) . . ?
C9 N1 Dy1 113.22(16) . . ?
C10 C9 C14 118.9(2) . . ?
C10 C9 N1 124.6(2) . . ?
C14 C9 N1 116.5(2) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10A 119.5 . . ?
C9 C10 H10A 119.5 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13A 119.7 . . ?
C14 C13 H13A 119.7 . . ?
O3 C14 C13 121.6(2) . . ?
O3 C14 C9 118.8(2) . . ?
C13 C14 C9 119.5(2) . . ?
C14 O3 Co1 127.07(15) . . ?
C14 O3 Co1 112.45(15) . 3_666 ?
Co1 O3 Co1 95.59(7) . 3_666 ?
C14 O3 Dy1 116.21(15) . . ?
Co1 O3 Dy1 102.61(7) . . ?
Co1 O3 Dy1 97.39(6) 3_666 . ?
C15 O4 Co1 128.68(16) . . ?
C15 O4 Dy1 123.84(16) . . ?
Co1 O4 Dy1 106.97(7) . . ?
O4 C15 C20 124.2(2) . . ?
O4 C15 C16 117.7(2) . . ?
C20 C15 C16 118.1(2) . . ?
C17 C16 O5 124.3(3) . . ?
C17 C16 C15 122.3(3) . . ?
O5 C16 C15 113.4(2) . . ?
C16 O5 C22 117.4(2) . . ?
C16 O5 Dy1 115.96(16) . . ?
C22 O5 Dy1 123.14(19) . . ?
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 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H17A 120.5 . . ?
C18 C17 H17A 120.5 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
C15 C20 C19 118.8(3) . . ?
C15 C20 C21 124.5(2) . . ?
C19 C20 C21 116.7(3) . . ?
N2 C21 C20 125.4(3) . . ?
N2 C21 H21A 117.3 . . ?
C20 C21 H21A 117.3 . . ?
C21 N2 C23 122.4(2) . . ?
C21 N2 Co1 128.36(19) . . ?
C23 N2 Co1 109.21(17) . . ?
C24 C23 C28 120.2(3) . . ?
C24 C23 N2 124.6(3) . . ?
C28 C23 N2 115.0(2) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C25 C26 C27 120.9(3) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
O6 C28 C27 122.5(3) . . ?
O6 C28 C23 119.0(2) . . ?
C27 C28 C23 118.5(3) . . ?
C28 O6 Co1 108.43(16) . . ?
C28 O6 Dy1 123.46(17) . 3_666 ?
Co1 O6 Dy1 105.66(8) . 3_666 ?
O9 N3 O8 122.3(4) . . ?
O9 N3 O7 121.8(4) . . ?
O8 N3 O7 115.9(3) . . ?
O9 N3 Dy1 177.5(4) . . ?
O8 N3 Dy1 59.40(17) . . ?
O7 N3 Dy1 56.57(18) . . ?
N3 O7 Dy1 97.8(2) . . ?
N3 O8 Dy1 95.0(2) . . ?
C29 O10 Co1 137.8(2) . . ?
O10 C29 N4 127.4(4) . . ?
O10 C29 H29A 116.3 . . ?
N4 C29 H29A 116.3 . . ?
C29 N4 C31 123.9(4) . . ?
C29 N4 C30 118.1(4) . . ?
C31 N4 C30 118.0(4) . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O41 C41 C42 124.0(6) . . ?
O41 C41 C43 120.6(5) . . ?
C42 C41 C43 115.4(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8B O41 0.98 2.60 3.315(7) 130.1 .
C22 H22C O1 0.98 2.42 3.128(4) 128.3 .
C22 H22C O2 0.98 2.52 3.457(5) 160.9 .
C29 H29A O7 0.95 2.42 3.186(5) 137.7 .
C42 H42C O1 0.98 2.61 3.550(8) 159.8 .

_refine_diff_density_max         0.376
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.113

