# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_ctp96
_database_code_depnum_ccdc_archive 'CCDC 1566075'
_audit_update_record             
;
2017-08-01 deposited with the CCDC.
2017-09-07 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         ?
_chemical_formula_sum            'C85 H121.37 Dy K N2 O10'
_chemical_formula_weight         1532.80

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'
K K 0.2009 0.2494 '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      cubic
_space_group_IT_number           198
_space_group_name_H-M_alt        'P 21 3'
_space_group_name_Hall           'P 2ac 2ab 3'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'

_cell_length_a                   19.798(3)
_cell_length_b                   19.798(3)
_cell_length_c                   19.798(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7760(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    9694
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.11

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      not_measured
_exptl_crystal_density_method    not_measured
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             3241
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.566
_exptl_crystal_size_mid          0.438
_exptl_crystal_size_min          0.371
_exptl_absorpt_coefficient_mu    1.076
_shelx_estimated_absorpt_T_min   0.581
_shelx_estimated_absorpt_T_max   0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7436
_exptl_absorpt_correction_T_max  0.8015
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_absorpt_special_details   
; 
Reflections not merged 
   94046 Corrected reflections written to file ctp96s.hkl 
 Estimated minimum and maximum transmission:  0.7436  0.8015 
 The ratio (0.9278) of these values is more reliable than their absolute values 
 Additional spherical absorption correction applied with mu*r =  0.1500 
 Lambda/2 correction factor = 0.00150 
  
;
_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94001
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.455
_diffrn_reflns_theta_max         28.901
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6642
_reflns_number_gt                6365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.840
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    1.000

_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       'Bruker APEX2 2014.11-0, 2014'
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
A red crystal of approximate dimensions 0.371 x 0.438 x 0.566 mm was 
mounted in a cryoloop and transferred to a Bruker SMART APEX II diffractometer.  
The APEX2 program package was used to determine the unit-cell parameters and 
for data collection (10 sec/frame scan time for a sphere of diffraction data).  
The raw frame data was processed using SAINT and SADABS to yield the 
reflection data file.  Subsequent calculations were carried out using the 
SHELXTL program.  The systematic absences were consistent with the cubic 
space group P213 that was later determined to be correct.

The structure was solved by dual space methods and refined on F2 by full-matrix 
least-squares techniques.  The analytical scattering factors for neutral atoms
 were used throughout the analysis.  Hydrogen atoms were included using a riding 
model.  The molecule and counter-ion were located on three-fold rotation axes.  
The complex appeared to be a mixed composition of approximately Dy2+(63%) / Dy3+(37%).  
There was approximately 37% hydride ligand present bound to Dy(2).  The position of 
the hydride was located from difference-map however it was necessary to fix the Dy-H 
distance and the hydride thermal parameter during refinement.  An ether solvent 
molecule was disordered about a three-fold rotation axis and included with partial 
site-occupancy-factors.

At convergence, wR2 = 0.0970 and Goof = 1.218 for 307 variables refined against 6642 
data (0.74), R1 = 0.0417 for those 6365 data with I > 2.0sigma(I).  The absolute 
structure was assigned by refinement of the Flack parameter.  The structure was 
refined as a two-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+12.9912P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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_abs_structure_details 
; 
 Flack x determined using 2700 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.002(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6642
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT430_ctp96               
;
PROBLEM: Short Inter D...A Contact  O4     ..  O4      ..       2.48 Ang.  
RESPONSE: ... The short contacts result from the three fold
disorder of the ether molecule
;
# end Validation Reply Form

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 0.31052(2) 0.31052(2) 0.31052(2) 0.01667(14) Uani 0.63 3 d S T P . 1
Dy2 Dy 0.29304(4) 0.29304(4) 0.29304(4) 0.0161(3) Uani 0.37 3 d DS T P . 2
H2 H 0.237(2) 0.237(2) 0.237(2) 0.040 Uiso 0.37 3 d DS U P A 2
O1 O 0.28296(17) 0.22335(16) 0.37205(16) 0.0242(7) Uani 1 1 d . . . . .
C1 C 0.3592(2) 0.3341(2) 0.4320(2) 0.0228(9) Uani 1 1 d . . . . .
C2 C 0.4174(2) 0.3198(2) 0.3923(3) 0.0255(10) Uani 1 1 d . . . . .
C3 C 0.4627(3) 0.2632(3) 0.4124(3) 0.0348(12) Uani 1 1 d . . . . .
H3A H 0.5093 0.2739 0.3995 0.052 Uiso 1 1 calc R U . . .
H3B H 0.4484 0.2216 0.3896 0.052 Uiso 1 1 calc R U . . .
H3C H 0.4603 0.2567 0.4615 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3401(3) 0.2887(2) 0.4899(2) 0.0276(10) Uani 1 1 d . . . . .
H4A H 0.2956 0.3040 0.5066 0.033 Uiso 1 1 calc R U . . .
H4B H 0.3731 0.2969 0.5266 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3358(2) 0.2129(2) 0.4798(2) 0.0238(9) Uani 1 1 d . . . . .
C6 C 0.3047(2) 0.1832(2) 0.4226(2) 0.0230(9) Uani 1 1 d . . . . .
C7 C 0.2954(2) 0.1120(2) 0.4208(2) 0.0229(9) Uani 1 1 d . . . . .
C8 C 0.3193(2) 0.0749(2) 0.4758(2) 0.0253(10) Uani 1 1 d . . . . .
H8A H 0.3134 0.0273 0.4749 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3508(3) 0.1026(3) 0.5313(2) 0.0274(10) Uani 1 1 d . . . . .
C10 C 0.3582(2) 0.1716(3) 0.5323(2) 0.0264(10) Uani 1 1 d . . . . .
H10A H 0.3794 0.1920 0.5702 0.032 Uiso 1 1 calc R U . . .
C11 C 0.3733(3) 0.0582(3) 0.5895(3) 0.0383(13) Uani 1 1 d . . . . .
H11A H 0.3375 0.0259 0.6005 0.057 Uiso 1 1 calc R U . . .
H11B H 0.3828 0.0864 0.6290 0.057 Uiso 1 1 calc R U . . .
H11C H 0.4143 0.0336 0.5766 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2588(3) 0.0762(2) 0.3623(3) 0.0262(10) Uani 1 1 d . . . . .
C13 C 0.2582(3) -0.0012(3) 0.3728(3) 0.0401(14) Uani 1 1 d . . . . .
H13A H 0.3052 -0.0181 0.3744 0.048 Uiso 1 1 calc R U . . .
H13B H 0.2364 -0.0119 0.4166 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2197(4) -0.0370(3) 0.3155(4) 0.0540(19) Uani 1 1 d . . . . .
H14A H 0.2205 -0.0868 0.3237 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1472(4) -0.0130(3) 0.3144(4) 0.0573(19) Uani 1 1 d . . . . .
H15A H 0.1251 -0.0236 0.3579 0.069 Uiso 1 1 calc R U . . .
H15B H 0.1221 -0.0363 0.2779 0.069 Uiso 1 1 calc R U . . .
C16 C 0.1465(3) 0.0637(3) 0.3021(4) 0.0411(14) Uani 1 1 d . . . . .
H16A H 0.0987 0.0799 0.3007 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1803(3) 0.0795(3) 0.2360(3) 0.0417(15) Uani 1 1 d . . . . .
H17A H 0.1794 0.1288 0.2280 0.050 Uiso 1 1 calc R U . . .
H17B H 0.1554 0.0573 0.1987 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2536(3) 0.0547(3) 0.2363(3) 0.0394(13) Uani 1 1 d . . . . .
H18A H 0.2751 0.0650 0.1918 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2913(3) 0.0929(3) 0.2932(3) 0.0414(15) Uani 1 1 d . . . . .
H19A H 0.2890 0.1422 0.2849 0.050 Uiso 1 1 calc R U . . .
H19B H 0.3395 0.0794 0.2935 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1840(3) 0.0996(2) 0.3604(3) 0.0310(10) Uani 1 1 d . . . . .
H20A H 0.1618 0.0889 0.4039 0.037 Uiso 1 1 calc R U . . .
H20B H 0.1820 0.1491 0.3537 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2541(4) -0.0221(3) 0.2484(4) 0.0546(19) Uani 1 1 d . . . . .
H21A H 0.2298 -0.0453 0.2113 0.066 Uiso 1 1 calc R U . . .
H21B H 0.3012 -0.0388 0.2493 0.066 Uiso 1 1 calc R U . . .
K1 K 0.64772(5) 0.14772(5) 0.35228(5) 0.0195(3) Uani 1 3 d S T P . .
O2 O 0.69803(19) 0.27060(16) 0.40552(17) 0.0271(7) Uani 1 1 d . . . . .
O3 O 0.60191(17) 0.19900(18) 0.47607(16) 0.0273(7) Uani 1 1 d . . . . .
N1 N 0.7348(2) 0.2348(2) 0.2652(2) 0.0246(14) Uani 1 3 d S T P . .
N2 N 0.5626(2) 0.0626(2) 0.4374(2) 0.0284(15) Uani 1 3 d S T P . .
C22 C 0.7664(2) 0.2875(2) 0.3076(3) 0.0290(10) Uani 1 1 d . . . . .
H22A H 0.7852 0.3230 0.2778 0.035 Uiso 1 1 calc R U . . .
H22B H 0.8044 0.2672 0.3329 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7186(3) 0.3199(2) 0.3571(3) 0.0283(10) Uani 1 1 d . . . . .
H23A H 0.7412 0.3580 0.3802 0.034 Uiso 1 1 calc R U . . .
H23B H 0.6786 0.3377 0.3330 0.034 Uiso 1 1 calc R U . . .
C24 C 0.6604(3) 0.3019(3) 0.4582(3) 0.0302(10) Uani 1 1 d . . . . .
H24A H 0.6196 0.3237 0.4392 0.036 Uiso 1 1 calc R U . . .
H24B H 0.6882 0.3370 0.4803 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6403(3) 0.2495(3) 0.5087(3) 0.0311(11) Uani 1 1 d . . . . .
H25A H 0.6812 0.2292 0.5292 0.037 Uiso 1 1 calc R U . . .
H25B H 0.6133 0.2706 0.5451 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5688(3) 0.1558(3) 0.5228(2) 0.0300(11) Uani 1 1 d . . . . .
H26A H 0.5402 0.1830 0.5534 0.036 Uiso 1 1 calc R U . . .
H26B H 0.6028 0.1317 0.5504 0.036 Uiso 1 1 calc R U . . .
C27 C 0.5255(3) 0.1051(3) 0.4854(3) 0.0318(11) Uani 1 1 d . . . . .
H27A H 0.5030 0.0756 0.5189 0.038 Uiso 1 1 calc R U . . .
H27B H 0.4898 0.1298 0.4606 0.038 Uiso 1 1 calc R U . . .
O4 O 0.5398(10) 0.4377(10) 0.4909(11) 0.079(5) Uani 0.3333 1 d . . P . .
C28 C 0.4913(15) 0.4307(14) 0.5410(14) 0.160(10) Uiso 0.6667 1 d . . P B -1
H28A H 0.4477 0.4265 0.5169 0.192 Uiso 0.6667 1 calc R U P B -1
H28B H 0.4898 0.4749 0.5645 0.192 Uiso 0.6667 1 calc R U P B -1
C29 C 0.4895(10) 0.3817(10) 0.5923(10) 0.108(6) Uiso 0.6667 1 d . . P B -1
H29A H 0.4494 0.3889 0.6206 0.162 Uiso 0.6667 1 calc R U P B -1
H29B H 0.4876 0.3366 0.5720 0.162 Uiso 0.6667 1 calc R U P B -1
H29C H 0.5302 0.3856 0.6202 0.162 Uiso 0.6667 1 calc R U P B -1


_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 Cnt 2.238 . ?
Dy1 O1 2.182(3) 9 ?
Dy1 O1 2.182(3) 5 ?
Dy1 O1 2.182(3) . ?
Dy1 C1 2.632(4) . ?
Dy1 C1 2.632(4) 9 ?
Dy1 C1 2.632(4) 5 ?
Dy1 C2 2.670(5) . ?
Dy1 C2 2.671(5) 9 ?
Dy1 C2 2.671(5) 5 ?
Dy2 H2 1.92(7) . ?
Dy2 O1 2.095(3) 9 ?
Dy2 O1 2.095(3) 5 ?
Dy2 O1 2.095(3) . ?
O1 C6 1.348(5) . ?
C1 C2 1.422(7) 9 ?
C1 C2 1.423(7) . ?
C1 C4 1.504(7) . ?
C2 C1 1.422(7) 5 ?
C2 C3 1.491(7) . ?
C4 C5 1.516(7) . ?
C5 C10 1.394(7) . ?
C5 C6 1.417(6) . ?
C6 C7 1.421(6) . ?
C7 C8 1.397(6) . ?
C7 C12 1.539(7) . ?
C8 C9 1.377(7) . ?
C9 C10 1.375(7) . ?
C9 C11 1.516(7) . ?
C12 C13 1.547(7) . ?
C12 C19 1.549(8) . ?
C12 C20 1.552(7) . ?
C13 C14 1.540(8) . ?
C14 C15 1.512(11) . ?
C14 C21 1.520(11) . ?
C15 C16 1.539(8) . ?
C16 C17 1.504(10) . ?
C16 C20 1.544(7) . ?
C17 C18 1.531(9) . ?
C18 C21 1.539(8) . ?
C18 C19 1.548(7) . ?
K1 O3 2.804(3) . ?
K1 O3 2.804(3) 8_645 ?
K1 O3 2.804(3) 11_556 ?
K1 O2 2.832(3) 8_645 ?
K1 O2 2.832(3) 11_556 ?
K1 O2 2.832(3) . ?
K1 N2 2.919(7) . ?
K1 N1 2.987(7) . ?
O2 C24 1.422(6) . ?
O2 C23 1.426(6) . ?
O3 C25 1.413(6) . ?
O3 C26 1.420(6) . ?
N1 C22 1.478(5) 8_645 ?
N1 C22 1.478(5) 11_556 ?
N1 C22 1.478(5) . ?
N2 C27 1.467(6) . ?
N2 C27 1.467(6) 8_645 ?
N2 C27 1.467(6) 11_556 ?
C22 C23 1.506(7) . ?
C24 C25 1.494(7) . ?
C26 C27 1.513(8) . ?
O4 C28 1.39(3) . ?
C28 C29 1.41(3) . ?

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 Cnt 106.1 . . ?
O1 Dy1 O1 112.55(8) 9 5 ?
O1 Dy1 O1 112.55(8) 9 . ?
O1 Dy1 O1 112.55(8) 5 . ?
O1 Dy1 C1 114.78(13) 9 . ?
O1 Dy1 C1 124.24(14) 5 . ?
O1 Dy1 C1 73.83(13) . . ?
O1 Dy1 C1 73.83(13) 9 9 ?
O1 Dy1 C1 114.78(14) 5 9 ?
O1 Dy1 C1 124.25(14) . 9 ?
C1 Dy1 C1 55.88(17) . 9 ?
O1 Dy1 C1 124.25(14) 9 5 ?
O1 Dy1 C1 73.83(13) 5 5 ?
O1 Dy1 C1 114.78(14) . 5 ?
C1 Dy1 C1 55.88(17) . 5 ?
C1 Dy1 C1 55.88(17) 9 5 ?
O1 Dy1 C2 137.73(14) 9 . ?
O1 Dy1 C2 93.13(14) 5 . ?
O1 Dy1 C2 85.06(13) . . ?
C1 Dy1 C2 31.12(15) . . ?
C1 Dy1 C2 64.86(14) 9 . ?
C1 Dy1 C2 31.10(14) 5 . ?
O1 Dy1 C2 85.06(13) 9 9 ?
O1 Dy1 C2 137.73(14) 5 9 ?
O1 Dy1 C2 93.13(14) . 9 ?
C1 Dy1 C2 31.10(14) . 9 ?
C1 Dy1 C2 31.12(15) 9 9 ?
C1 Dy1 C2 64.86(14) 5 9 ?
C2 Dy1 C2 54.80(17) . 9 ?
O1 Dy1 C2 93.13(14) 9 5 ?
O1 Dy1 C2 85.06(13) 5 5 ?
O1 Dy1 C2 137.73(14) . 5 ?
C1 Dy1 C2 64.86(14) . 5 ?
C1 Dy1 C2 31.10(14) 9 5 ?
C1 Dy1 C2 31.12(15) 5 5 ?
C2 Dy1 C2 54.80(17) . 5 ?
C2 Dy1 C2 54.80(17) 9 5 ?
H2 Dy2 O1 89.76(10) . 9 ?
H2 Dy2 O1 89.76(10) . 5 ?
O1 Dy2 O1 119.998(1) 9 5 ?
H2 Dy2 O1 89.76(10) . . ?
O1 Dy2 O1 120.000(1) 9 . ?
O1 Dy2 O1 119.996(1) 5 . ?
C6 O1 Dy2 155.7(3) . . ?
C6 O1 Dy1 143.2(3) . . ?
C2 C1 C2 119.6(5) 9 . ?
C2 C1 C4 120.1(4) 9 . ?
C2 C1 C4 120.3(4) . . ?
C2 C1 Dy1 76.0(3) 9 . ?
C2 C1 Dy1 75.9(3) . . ?
C4 C1 Dy1 119.9(3) . . ?
C1 C2 C1 120.2(5) 5 . ?
C1 C2 C3 120.4(5) 5 . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 Dy1 72.9(3) 5 . ?
C1 C2 Dy1 72.9(3) . . ?
C3 C2 Dy1 126.0(3) . . ?
C1 C4 C5 120.3(4) . . ?
C10 C5 C6 119.4(4) . . ?
C10 C5 C4 117.7(4) . . ?
C6 C5 C4 122.7(4) . . ?
O1 C6 C5 119.2(4) . . ?
O1 C6 C7 121.6(4) . . ?
C5 C6 C7 119.2(4) . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 C12 120.2(4) . . ?
C6 C7 C12 122.5(4) . . ?
C9 C8 C7 124.4(5) . . ?
C10 C9 C8 117.1(5) . . ?
C10 C9 C11 122.3(5) . . ?
C8 C9 C11 120.6(5) . . ?
C9 C10 C5 122.6(5) . . ?
C7 C12 C13 111.1(4) . . ?
C7 C12 C19 111.8(4) . . ?
C13 C12 C19 109.5(5) . . ?
C7 C12 C20 109.3(4) . . ?
C13 C12 C20 107.0(4) . . ?
C19 C12 C20 108.1(4) . . ?
C14 C13 C12 111.1(5) . . ?
C15 C14 C21 110.6(6) . . ?
C15 C14 C13 109.6(6) . . ?
C21 C14 C13 109.5(6) . . ?
C14 C15 C16 108.6(5) . . ?
C17 C16 C15 109.7(6) . . ?
C17 C16 C20 109.9(5) . . ?
C15 C16 C20 109.5(5) . . ?
C16 C17 C18 110.6(5) . . ?
C17 C18 C21 108.8(6) . . ?
C17 C18 C19 107.7(5) . . ?
C21 C18 C19 111.5(5) . . ?
C18 C19 C12 109.7(5) . . ?
C16 C20 C12 109.8(4) . . ?
C14 C21 C18 109.0(5) . . ?
O3 K1 O3 98.68(10) . 8_645 ?
O3 K1 O3 98.68(10) . 11_556 ?
O3 K1 O3 98.68(10) 8_645 11_556 ?
O3 K1 O2 120.21(10) . 8_645 ?
O3 K1 O2 58.49(10) 8_645 8_645 ?
O3 K1 O2 136.06(10) 11_556 8_645 ?
O3 K1 O2 136.06(10) . 11_556 ?
O3 K1 O2 120.21(10) 8_645 11_556 ?
O3 K1 O2 58.49(10) 11_556 11_556 ?
O2 K1 O2 98.54(10) 8_645 11_556 ?
O3 K1 O2 58.49(10) . . ?
O3 K1 O2 136.06(10) 8_645 . ?
O3 K1 O2 120.21(10) 11_556 . ?
O2 K1 O2 98.54(10) 8_645 . ?
O2 K1 O2 98.54(10) 11_556 . ?
O3 K1 N2 61.16(8) . . ?
O3 K1 N2 61.16(8) 8_645 . ?
O3 K1 N2 61.16(8) 11_556 . ?
O2 K1 N2 118.96(8) 8_645 . ?
O2 K1 N2 118.96(8) 11_556 . ?
O2 K1 N2 118.95(8) . . ?
O3 K1 N1 118.84(8) . . ?
O3 K1 N1 118.84(8) 8_645 . ?
O3 K1 N1 118.84(8) 11_556 . ?
O2 K1 N1 61.04(8) 8_645 . ?
O2 K1 N1 61.04(8) 11_556 . ?
O2 K1 N1 61.05(8) . . ?
N2 K1 N1 180.00(9) . . ?
C24 O2 C23 110.1(4) . . ?
C24 O2 K1 117.5(3) . . ?
C23 O2 K1 116.0(3) . . ?
C25 O3 C26 112.2(4) . . ?
C25 O3 K1 118.8(3) . . ?
C26 O3 K1 120.0(3) . . ?
C22 N1 C22 110.1(3) 8_645 11_556 ?
C22 N1 C22 110.1(3) 8_645 . ?
C22 N1 C22 110.1(3) 11_556 . ?
C22 N1 K1 108.9(3) 8_645 . ?
C22 N1 K1 108.9(3) 11_556 . ?
C22 N1 K1 108.9(3) . . ?
C27 N2 C27 109.6(3) . 8_645 ?
C27 N2 C27 109.6(3) . 11_556 ?
C27 N2 C27 109.6(3) 8_645 11_556 ?
C27 N2 K1 109.4(3) . . ?
C27 N2 K1 109.4(3) 8_645 . ?
C27 N2 K1 109.4(3) 11_556 . ?
N1 C22 C23 113.9(4) . . ?
O2 C23 C22 109.0(4) . . ?
O2 C24 C25 109.1(4) . . ?
O3 C25 C24 109.2(4) . . ?
O3 C26 C27 110.1(4) . . ?
N2 C27 C26 114.4(4) . . ?
O4 C28 C29 127(3) . . ?

_refine_diff_density_max         0.613
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.071

