# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_dy_a
_database_code_depnum_ccdc_archive 'CCDC 1943271'
loop_
_audit_author_name
_audit_author_address
'Konstantin Lyssenko' 'INEOS RAS '
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2020-11-27 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         'C54 H62 Dy O6, C24 H20 B'
_chemical_formula_sum            'C78 H82 B Dy O6'
_chemical_formula_weight         1288.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   25.613(3)
_cell_length_b                   13.7071(11)
_cell_length_c                   17.8695(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.698(3)
_cell_angle_gamma                90
_cell_volume                     6266.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      32.21

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             2676
_exptl_transmission_factor_min   0.691
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.248
_shelx_estimated_absorpt_T_min   0.691
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS-2016 (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38310
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         33.613
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11640
_reflns_number_gt                9348
_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       'Bruker APEX II (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX II (Bruker, 2008)'
_computing_data_reduction        'Bruker APEX II (Bruker, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015a)'
_computing_molecular_graphics    
'SHELXTL (Sheldrick, 2015b) and Mercury (Macrae et al., 2006)'
_computing_publication_material  
'SHELXTL (Sheldrick, 2008), and publCIF (Westrip, 2010)'
_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     
'w=1/[σ²(Fo²)+(0.0259P)²+5.6711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11640
_refine_ls_number_parameters     402
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0619
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.042
_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 0.750000 0.750000 0.500000 0.01137(3) Uani 1 2 d S . P C .
O1 O 0.68749(4) 0.84953(7) 0.49204(6) 0.01451(19) Uani 1 1 d . . . . .
O2 O 0.80886(4) 0.87890(8) 0.47724(6) 0.0195(2) Uani 1 1 d . . . . .
O3 O 0.76008(4) 0.77968(9) 0.63217(6) 0.0227(2) Uani 1 1 d D . . . .
C1 C 0.64802(5) 0.92114(10) 0.49106(8) 0.0135(2) Uani 1 1 d . . . . .
C2 C 0.67144(5) 1.02046(11) 0.51558(8) 0.0151(2) Uani 1 1 d . . . . .
C3 C 0.71795(6) 1.02376(12) 0.55950(9) 0.0198(3) Uani 1 1 d . . . . .
H3A H 0.735649 0.964766 0.572381 0.024 Uiso 1 1 calc R U . . .
C4 C 0.73874(7) 1.11233(13) 0.58467(10) 0.0269(3) Uani 1 1 d . . . . .
H4A H 0.770358 1.113131 0.614679 0.032 Uiso 1 1 calc R U . . .
C5 C 0.71373(7) 1.19937(13) 0.56635(10) 0.0269(3) Uani 1 1 d . . . . .
H5A H 0.727942 1.259614 0.583944 0.032 Uiso 1 1 calc R U . . .
C6 C 0.66779(6) 1.19771(12) 0.52211(10) 0.0243(3) Uani 1 1 d . . . . .
H6A H 0.650665 1.257058 0.508601 0.029 Uiso 1 1 calc R U . . .
C7 C 0.64679(6) 1.10918(11) 0.49754(9) 0.0204(3) Uani 1 1 d . . . . .
H7A H 0.615029 1.108833 0.467863 0.025 Uiso 1 1 calc R U . . .
C8 C 0.60581(5) 0.89453(11) 0.54697(8) 0.0146(2) Uani 1 1 d . . . . .
C9 C 0.56279(6) 0.95573(12) 0.55629(9) 0.0205(3) Uani 1 1 d . . . . .
H9A H 0.559447 1.014219 0.527948 0.025 Uiso 1 1 calc R U . . .
C10 C 0.52486(6) 0.93194(13) 0.60654(9) 0.0232(3) Uani 1 1 d . . . . .
H10A H 0.495681 0.973755 0.611797 0.028 Uiso 1 1 calc R U . . .
C11 C 0.52953(6) 0.84758(13) 0.64886(9) 0.0245(3) Uani 1 1 d . . . . .
H11A H 0.504071 0.832197 0.683997 0.029 Uiso 1 1 calc R U . . .
C12 C 0.57158(6) 0.78552(14) 0.63973(9) 0.0247(3) Uani 1 1 d . . . . .
H12A H 0.574885 0.727357 0.668470 0.030 Uiso 1 1 calc R U . . .
C13 C 0.60895(6) 0.80865(12) 0.58832(9) 0.0195(3) Uani 1 1 d . . . . .
H13A H 0.637095 0.764910 0.581427 0.023 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.48328(18) 0.750000 0.0167(4) Uani 1 2 d S T P . .
C28 C 0.45001(6) 0.55419(11) 0.72591(8) 0.0175(3) Uani 1 1 d . . . . .
C29 C 0.45699(6) 0.63241(12) 0.67673(9) 0.0225(3) Uani 1 1 d . . . . .
H29A H 0.491004 0.643910 0.659608 0.027 Uiso 1 1 calc R U . . .
C30 C 0.41662(6) 0.69407(13) 0.65172(9) 0.0253(3) Uani 1 1 d . . . . .
H30A H 0.423504 0.746255 0.618625 0.030 Uiso 1 1 calc R U . . .
C31 C 0.36634(6) 0.67927(13) 0.67516(9) 0.0242(3) Uani 1 1 d . . . . .
H31A H 0.338479 0.720911 0.658608 0.029 Uiso 1 1 calc R U . . .
C32 C 0.35778(6) 0.60236(13) 0.72322(9) 0.0239(3) Uani 1 1 d . . . . .
H32A H 0.323518 0.590648 0.739343 0.029 Uiso 1 1 calc R U . . .
C33 C 0.39872(6) 0.54173(12) 0.74838(8) 0.0204(3) Uani 1 1 d . . . . .
H33A H 0.391584 0.490181 0.781928 0.024 Uiso 1 1 calc R U . . .
C34 C 0.51297(5) 0.41255(11) 0.67871(8) 0.0174(3) Uani 1 1 d . . . . .
C35 C 0.54948(6) 0.33623(12) 0.68772(9) 0.0209(3) Uani 1 1 d . . . . .
H35A H 0.566506 0.326843 0.735556 0.025 Uiso 1 1 calc R U . . .
C36 C 0.56176(7) 0.27374(13) 0.62946(10) 0.0242(3) Uani 1 1 d . . . . .
H36A H 0.587136 0.223895 0.637823 0.029 Uiso 1 1 calc R U . . .
C37 C 0.53676(7) 0.28456(14) 0.55900(9) 0.0254(3) Uani 1 1 d . . . . .
H37A H 0.544428 0.241598 0.519271 0.031 Uiso 1 1 calc R U . . .
C38 C 0.50065(6) 0.35868(14) 0.54774(9) 0.0256(3) Uani 1 1 d . . . . .
H38A H 0.483523 0.367166 0.499865 0.031 Uiso 1 1 calc R U . . .
C39 C 0.48928(6) 0.42112(13) 0.60651(9) 0.0223(3) Uani 1 1 d . . . . .
H39A H 0.464421 0.471640 0.597262 0.027 Uiso 1 1 calc R U . . .
C14 C 0.62278(5) 0.92587(11) 0.41104(8) 0.0149(2) Uani 1 1 d . . . . .
C15 C 0.64316(6) 0.98479(13) 0.35562(9) 0.0233(3) Uani 1 1 d . . . . .
H15A H 0.672101 1.026081 0.367896 0.028 Uiso 1 1 calc R U . . .
C16 C 0.62156(8) 0.98370(14) 0.28266(10) 0.0309(4) Uani 1 1 d . . . . .
H16A H 0.635630 1.024621 0.245724 0.037 Uiso 1 1 calc R U . . .
C17 C 0.57965(7) 0.92322(14) 0.26362(10) 0.0302(4) Uani 1 1 d . . . . .
H17A H 0.564673 0.923166 0.213960 0.036 Uiso 1 1 calc R U . . .
C18 C 0.55983(6) 0.86305(13) 0.31738(9) 0.0246(3) Uani 1 1 d . . . . .
H18A H 0.531634 0.820360 0.304316 0.030 Uiso 1 1 calc R U . . .
C19 C 0.58095(5) 0.86459(11) 0.39079(9) 0.0183(3) Uani 1 1 d . . . . .
H19A H 0.566697 0.823421 0.427410 0.022 Uiso 1 1 calc R U . . .
C20 C 0.85570(7) 0.90972(14) 0.52053(11) 0.0302(4) Uani 1 1 d . . . . .
H20A H 0.880165 0.854381 0.528563 0.036 Uiso 1 1 calc R U . . .
H20B H 0.846564 0.935856 0.569874 0.036 Uiso 1 1 calc R U . . .
C21 C 0.87982(8) 0.98840(16) 0.47372(14) 0.0448(6) Uani 1 1 d . . . . .
H21A H 0.903656 0.960110 0.437464 0.054 Uiso 1 1 calc R U . . .
H21B H 0.899262 1.036436 0.505631 0.054 Uiso 1 1 calc R U . . .
C22 C 0.83224(7) 1.03462(13) 0.43393(11) 0.0289(4) Uani 1 1 d . . . . .
H22A H 0.814569 1.080639 0.467132 0.035 Uiso 1 1 calc R U . . .
H22B H 0.841793 1.069281 0.387936 0.035 Uiso 1 1 calc R U . . .
C23 C 0.79853(7) 0.94698(13) 0.41567(9) 0.0250(3) Uani 1 1 d . . . . .
H23A H 0.761125 0.965456 0.412123 0.030 Uiso 1 1 calc R U . . .
H23B H 0.807896 0.917587 0.367501 0.030 Uiso 1 1 calc R U . . .
C24 C 0.72344(6) 0.81870(13) 0.68432(8) 0.0221(3) Uani 1 1 d . . . . .
H24C H 0.698886 0.769376 0.697474 0.027 Uiso 0.5 1 d R U P A 1
H24D H 0.704486 0.872756 0.662293 0.027 Uiso 0.5 1 d R U P A 1
H24A H 0.705416 0.767176 0.708773 0.027 Uiso 0.5 1 d R U P B 2
H24B H 0.698256 0.860786 0.659294 0.027 Uiso 0.5 1 d R U P B 2
C25 C 0.75555(16) 0.8509(3) 0.7524(2) 0.0247(6) Uani 0.545(3) 1 d . U P C 1
H25A H 0.743759 0.817855 0.797895 0.030 Uiso 0.545(3) 1 calc R U P C 1
H25B H 0.752780 0.922351 0.759440 0.030 Uiso 0.545(3) 1 calc R U P C 1
C26 C 0.81086(12) 0.8223(3) 0.73732(18) 0.0260(5) Uani 0.545(3) 1 d . U P C 1
H26A H 0.830167 0.800456 0.783613 0.031 Uiso 0.545(3) 1 calc R U P C 1
H26B H 0.830057 0.876772 0.714747 0.031 Uiso 0.545(3) 1 calc R U P C 1
C27 C 0.80200(12) 0.7386(3) 0.68216(17) 0.0230(5) Uani 0.545(3) 1 d D U P C 1
H27A H 0.833817 0.724299 0.654747 0.028 Uiso 0.545(3) 1 calc R U P C 1
H27B H 0.790444 0.678653 0.707466 0.028 Uiso 0.545(3) 1 calc R U P C 1
C25' C 0.7593(2) 0.8752(4) 0.7410(3) 0.0247(6) Uani 0.455(3) 1 d . U P C 2
H25C H 0.741776 0.893228 0.787207 0.030 Uiso 0.455(3) 1 calc R U P C 2
H25D H 0.775681 0.933317 0.718903 0.030 Uiso 0.455(3) 1 calc R U P C 2
C26' C 0.80259(16) 0.7773(3) 0.7538(2) 0.0260(5) Uani 0.455(3) 1 d . U P C 2
H26C H 0.834490 0.794391 0.784385 0.031 Uiso 0.455(3) 1 calc R U P C 2
H26D H 0.785896 0.718453 0.774116 0.031 Uiso 0.455(3) 1 calc R U P C 2
C27' C 0.81199(11) 0.7693(3) 0.6714(2) 0.0230(5) Uani 0.455(3) 1 d D U P C 2
H27C H 0.835891 0.821514 0.655843 0.028 Uiso 0.455(3) 1 calc R U P C 2
H27D H 0.827658 0.705298 0.659954 0.028 Uiso 0.455(3) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O1 2.1032(10) . ?
Dy1 O1 2.1033(10) 7_666 ?
Dy1 O2 2.3703(11) . ?
Dy1 O2 2.3703(11) 7_666 ?
Dy1 O3 2.3984(11) . ?
Dy1 O3 2.3985(11) 7_666 ?
O1 C1 1.4086(16) . ?
O2 C20 1.4590(19) . ?
O2 C23 1.4574(19) . ?
O3 C24 1.4553(18) . ?
O3 C27 1.476(2) . ?
O3 C27' 1.481(2) . ?
C1 C14 1.5427(19) . ?
C1 C2 1.543(2) . ?
C1 C8 1.5496(19) . ?
C2 C3 1.396(2) . ?
C2 C7 1.401(2) . ?
C3 C4 1.392(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.390(2) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.390(2) . ?
C8 C9 1.401(2) . ?
C9 C10 1.392(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.384(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.394(2) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
B1 C34 1.647(2) 2_656 ?
B1 C34 1.647(2) . ?
B1 C28 1.648(2) 2_656 ?
B1 C28 1.648(2) . ?
C28 C33 1.402(2) . ?
C28 C29 1.403(2) . ?
C29 C30 1.393(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(2) . ?
C30 H30A 0.9500 . ?
C31 C32 1.384(2) . ?
C31 H31A 0.9500 . ?
C32 C33 1.396(2) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C39 1.405(2) . ?
C34 C35 1.407(2) . ?
C35 C36 1.395(2) . ?
C35 H35A 0.9500 . ?
C36 C37 1.393(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.382(3) . ?
C37 H37A 0.9500 . ?
C38 C39 1.396(2) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C14 C19 1.396(2) . ?
C14 C15 1.398(2) . ?
C15 C16 1.392(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.381(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.395(2) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.514(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.520(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.506(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.503(4) . ?
C24 C25' 1.544(5) . ?
C24 H24C 0.9600 . ?
C24 H24D 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C25 C26 1.507(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.523(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C25' C26' 1.749(7) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' C27' 1.507(6) . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C27' H27C 0.9900 . ?
C27' H27D 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 O1 180.0 . 7_666 ?
O1 Dy1 O2 89.61(4) . . ?
O1 Dy1 O2 90.39(4) 7_666 . ?
O1 Dy1 O2 90.39(4) . 7_666 ?
O1 Dy1 O2 89.62(4) 7_666 7_666 ?
O2 Dy1 O2 180.0 . 7_666 ?
O1 Dy1 O3 90.17(4) . . ?
O1 Dy1 O3 89.83(4) 7_666 . ?
O2 Dy1 O3 90.16(4) . . ?
O2 Dy1 O3 89.84(4) 7_666 . ?
O1 Dy1 O3 89.84(4) . 7_666 ?
O1 Dy1 O3 90.17(4) 7_666 7_666 ?
O2 Dy1 O3 89.84(4) . 7_666 ?
O2 Dy1 O3 90.16(4) 7_666 7_666 ?
O3 Dy1 O3 180.00(6) . 7_666 ?
C1 O1 Dy1 175.18(9) . . ?
C20 O2 C23 109.30(12) . . ?
C20 O2 Dy1 129.69(10) . . ?
C23 O2 Dy1 120.82(9) . . ?
C24 O3 C27 103.02(16) . . ?
C24 O3 C27' 108.91(19) . . ?
C24 O3 Dy1 130.56(9) . . ?
C27 O3 Dy1 124.95(14) . . ?
C27' O3 Dy1 120.17(17) . . ?
O1 C1 C14 108.06(11) . . ?
O1 C1 C2 110.01(11) . . ?
C14 C1 C2 111.50(11) . . ?
O1 C1 C8 110.49(11) . . ?
C14 C1 C8 109.44(11) . . ?
C2 C1 C8 107.36(11) . . ?
C3 C2 C7 117.69(14) . . ?
C3 C2 C1 119.89(13) . . ?
C7 C2 C1 122.39(12) . . ?
C4 C3 C2 120.88(15) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C5 C4 C3 120.59(15) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C6 C5 C4 119.40(15) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 119.98(16) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 121.44(14) . . ?
C6 C7 H7A 119.3 . . ?
C2 C7 H7A 119.3 . . ?
C13 C8 C9 118.03(13) . . ?
C13 C8 C1 121.15(12) . . ?
C9 C8 C1 120.81(13) . . ?
C10 C9 C8 120.86(15) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C11 C10 C9 120.21(15) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.70(14) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C13 119.92(16) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C8 C13 C12 121.23(15) . . ?
C8 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C34 B1 C34 107.89(18) 2_656 . ?
C34 B1 C28 109.12(7) 2_656 2_656 ?
C34 B1 C28 111.51(7) . 2_656 ?
C34 B1 C28 111.51(7) 2_656 . ?
C34 B1 C28 109.12(7) . . ?
C28 B1 C28 107.74(17) 2_656 . ?
C33 C28 C29 114.90(14) . . ?
C33 C28 B1 125.46(13) . . ?
C29 C28 B1 119.60(12) . . ?
C30 C29 C28 123.38(15) . . ?
C30 C29 H29A 118.3 . . ?
C28 C29 H29A 118.3 . . ?
C31 C30 C29 120.00(16) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 118.36(15) . . ?
C32 C31 H31A 120.8 . . ?
C30 C31 H31A 120.8 . . ?
C31 C32 C33 120.99(15) . . ?
C31 C32 H32A 119.5 . . ?
C33 C32 H32A 119.5 . . ?
C32 C33 C28 122.36(15) . . ?
C32 C33 H33A 118.8 . . ?
C28 C33 H33A 118.8 . . ?
C39 C34 C35 115.04(14) . . ?
C39 C34 B1 124.55(13) . . ?
C35 C34 B1 120.41(12) . . ?
C36 C35 C34 122.88(15) . . ?
C36 C35 H35A 118.6 . . ?
C34 C35 H35A 118.6 . . ?
C37 C36 C35 119.91(16) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C38 C37 C36 119.06(16) . . ?
C38 C37 H37A 120.5 . . ?
C36 C37 H37A 120.5 . . ?
C37 C38 C39 120.19(15) . . ?
C37 C38 H38A 119.9 . . ?
C39 C38 H38A 119.9 . . ?
C38 C39 C34 122.91(16) . . ?
C38 C39 H39A 118.5 . . ?
C34 C39 H39A 118.5 . . ?
C19 C14 C15 118.15(14) . . ?
C19 C14 C1 119.88(13) . . ?
C15 C14 C1 121.79(13) . . ?
C16 C15 C14 120.80(15) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C15 120.36(16) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 119.49(15) . . ?
C18 C17 H17A 120.3 . . ?
C16 C17 H17A 120.3 . . ?
C17 C18 C19 120.40(15) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C14 120.79(15) . . ?
C18 C19 H19A 119.6 . . ?
C14 C19 H19A 119.6 . . ?
O2 C20 C21 105.06(14) . . ?
O2 C20 H20A 110.7 . . ?
C21 C20 H20A 110.7 . . ?
O2 C20 H20B 110.7 . . ?
C21 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C20 C21 C22 102.50(14) . . ?
C20 C21 H21A 111.3 . . ?
C22 C21 H21A 111.3 . . ?
C20 C21 H21B 111.3 . . ?
C22 C21 H21B 111.3 . . ?
H21A C21 H21B 109.2 . . ?
C23 C22 C21 101.99(15) . . ?
C23 C22 H22A 111.4 . . ?
C21 C22 H22A 111.4 . . ?
C23 C22 H22B 111.4 . . ?
C21 C22 H22B 111.4 . . ?
H22A C22 H22B 109.2 . . ?
O2 C23 C22 105.37(13) . . ?
O2 C23 H23A 110.7 . . ?
C22 C23 H23A 110.7 . . ?
O2 C23 H23B 110.7 . . ?
C22 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
O3 C24 C25 106.37(19) . . ?
O3 C24 C25' 102.9(2) . . ?
O3 C24 H24C 110.3 . . ?
C25 C24 H24C 110.4 . . ?
O3 C24 H24D 110.5 . . ?
C25 C24 H24D 110.6 . . ?
H24C C24 H24D 108.6 . . ?
O3 C24 H24A 111.1 . . ?
C25' C24 H24A 110.8 . . ?
O3 C24 H24B 111.2 . . ?
C25' C24 H24B 111.7 . . ?
H24A C24 H24B 109.1 . . ?
C24 C25 C26 105.2(3) . . ?
C24 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C25 C26 C27 101.5(3) . . ?
C25 C26 H26A 111.5 . . ?
C27 C26 H26A 111.5 . . ?
C25 C26 H26B 111.5 . . ?
C27 C26 H26B 111.5 . . ?
H26A C26 H26B 109.3 . . ?
O3 C27 C26 100.7(2) . . ?
O3 C27 H27A 111.6 . . ?
C26 C27 H27A 111.6 . . ?
O3 C27 H27B 111.6 . . ?
C26 C27 H27B 111.6 . . ?
H27A C27 H27B 109.4 . . ?
C24 C25' C26' 93.1(3) . . ?
C24 C25' H25C 113.1 . . ?
C26' C25' H25C 113.1 . . ?
C24 C25' H25D 113.1 . . ?
C26' C25' H25D 113.1 . . ?
H25C C25' H25D 110.5 . . ?
C27' C26' C25' 93.3(3) . . ?
C27' C26' H26C 113.0 . . ?
C25' C26' H26C 113.0 . . ?
C27' C26' H26D 113.0 . . ?
C25' C26' H26D 113.0 . . ?
H26C C26' H26D 110.4 . . ?
O3 C27' C26' 105.9(3) . . ?
O3 C27' H27C 110.6 . . ?
C26' C27' H27C 110.6 . . ?
O3 C27' H27D 110.6 . . ?
C26' C27' H27D 110.6 . . ?
H27C C27' H27D 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -23.39(18) . . . . ?
C14 C1 C2 C3 -143.25(13) . . . . ?
C8 C1 C2 C3 96.88(15) . . . . ?
O1 C1 C2 C7 158.84(13) . . . . ?
C14 C1 C2 C7 38.98(18) . . . . ?
C8 C1 C2 C7 -80.89(16) . . . . ?
C7 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C4 -177.51(14) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C4 C5 C6 C7 1.0(3) . . . . ?
C5 C6 C7 C2 -0.9(3) . . . . ?
C3 C2 C7 C6 0.2(2) . . . . ?
C1 C2 C7 C6 178.04(14) . . . . ?
O1 C1 C8 C13 -1.79(18) . . . . ?
C14 C1 C8 C13 117.08(14) . . . . ?
C2 C1 C8 C13 -121.76(14) . . . . ?
O1 C1 C8 C9 179.37(13) . . . . ?
C14 C1 C8 C9 -61.76(17) . . . . ?
C2 C1 C8 C9 59.40(17) . . . . ?
C13 C8 C9 C10 1.2(2) . . . . ?
C1 C8 C9 C10 -179.95(14) . . . . ?
C8 C9 C10 C11 0.8(2) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C9 C8 C13 C12 -2.4(2) . . . . ?
C1 C8 C13 C12 178.72(14) . . . . ?
C11 C12 C13 C8 1.7(2) . . . . ?
C34 B1 C28 C33 -15.1(2) 2_656 . . . ?
C34 B1 C28 C33 103.96(15) . . . . ?
C28 B1 C28 C33 -134.83(16) 2_656 . . . ?
C34 B1 C28 C29 167.37(14) 2_656 . . . ?
C34 B1 C28 C29 -73.55(18) . . . . ?
C28 B1 C28 C29 47.66(12) 2_656 . . . ?
C33 C28 C29 C30 0.3(2) . . . . ?
B1 C28 C29 C30 178.02(15) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 C33 0.8(3) . . . . ?
C31 C32 C33 C28 -0.9(3) . . . . ?
C29 C28 C33 C32 0.4(2) . . . . ?
B1 C28 C33 C32 -177.23(14) . . . . ?
C34 B1 C34 C39 128.82(16) 2_656 . . . ?
C28 B1 C34 C39 -111.37(15) 2_656 . . . ?
C28 B1 C34 C39 7.5(2) . . . . ?
C34 B1 C34 C35 -50.29(11) 2_656 . . . ?
C28 B1 C34 C35 69.51(18) 2_656 . . . ?
C28 B1 C34 C35 -171.60(13) . . . . ?
C39 C34 C35 C36 0.4(2) . . . . ?
B1 C34 C35 C36 179.61(14) . . . . ?
C34 C35 C36 C37 -1.1(2) . . . . ?
C35 C36 C37 C38 1.1(3) . . . . ?
C36 C37 C38 C39 -0.5(3) . . . . ?
C37 C38 C39 C34 -0.2(3) . . . . ?
C35 C34 C39 C38 0.3(2) . . . . ?
B1 C34 C39 C38 -178.88(15) . . . . ?
O1 C1 C14 C19 87.98(15) . . . . ?
C2 C1 C14 C19 -151.01(13) . . . . ?
C8 C1 C14 C19 -32.38(17) . . . . ?
O1 C1 C14 C15 -86.90(16) . . . . ?
C2 C1 C14 C15 34.11(18) . . . . ?
C8 C1 C14 C15 152.73(14) . . . . ?
C19 C14 C15 C16 1.3(2) . . . . ?
C1 C14 C15 C16 176.28(15) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C16 C17 C18 C19 1.5(3) . . . . ?
C17 C18 C19 C14 -0.8(2) . . . . ?
C15 C14 C19 C18 -0.6(2) . . . . ?
C1 C14 C19 C18 -175.70(13) . . . . ?
C23 O2 C20 C21 -11.0(2) . . . . ?
Dy1 O2 C20 C21 174.01(12) . . . . ?
O2 C20 C21 C22 31.4(2) . . . . ?
C20 C21 C22 C23 -39.4(2) . . . . ?
C20 O2 C23 C22 -14.22(18) . . . . ?
Dy1 O2 C23 C22 161.30(10) . . . . ?
C21 C22 C23 O2 33.31(19) . . . . ?
C27 O3 C24 C25 31.6(2) . . . . ?
Dy1 O3 C24 C25 -162.04(18) . . . . ?
C27' O3 C24 C25' 26.1(3) . . . . ?
Dy1 O3 C24 C25' -146.7(2) . . . . ?
O3 C24 C25 C26 -3.4(3) . . . . ?
C24 C25 C26 C27 -25.0(4) . . . . ?
C24 O3 C27 C26 -47.0(3) . . . . ?
Dy1 O3 C27 C26 145.58(19) . . . . ?
C25 C26 C27 O3 44.1(4) . . . . ?
O3 C24 C25' C26' -49.3(3) . . . . ?
C24 C25' C26' C27' 55.6(4) . . . . ?
C24 O3 C27' C26' 15.0(4) . . . . ?
Dy1 O3 C27' C26' -171.3(2) . . . . ?
C25' C26' C27' O3 -43.1(4) . . . . ?

_refine_diff_density_max         0.524
_refine_diff_density_min         -0.604




_exptl_crystal_preparation       'Magnetic properties,Luminescent'
