# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Dy9
_database_code_depnum_ccdc_archive 'CCDC 2253521'
loop_
_audit_author_name
_audit_author_address
'Haiquan Tian'
;Liaocheng University
China
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C200 H228 Cl Dy9 N32 O36 P6 S2, 4(C3 H7 N O), 5(C2 H3 N), 1(H2 O)'
_chemical_formula_sum            'C222 H273 Cl Dy9 N41 O41 P6 S2'
_chemical_formula_weight         5919.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   24.09003(14)
_cell_length_b                   24.09003(14)
_cell_length_c                   79.8295(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     40120.7(6)
_cell_formula_units_Z            6
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    34526
_cell_measurement_theta_min      2.3780
_cell_measurement_theta_max      74.9700

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             16038
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    14.258
_shelx_estimated_absorpt_T_min   0.360
_shelx_estimated_absorpt_T_max   0.395
_exptl_absorpt_correction_T_min  0.08859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku (Cu) X-ray Source'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84053
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -95
_diffrn_reflns_limit_l_max       95
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_full        67.248
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8000
_reflns_number_gt                7258
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.89a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1725P)²+296.7844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8000
_refine_ls_number_parameters     439
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1635
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_restrained_S_all      0.767
_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 0.666667 0.58262(2) 0.583333 0.04148(15) Uani 1 2 d S T P . .
Dy2 Dy 0.54364(2) 0.25614(2) 0.61171(2) 0.03919(14) Uani 1 1 d . . . . .
Cl1 Cl 0.666667 0.333333 0.583333 0.0398(6) Uani 1 6 d S T P . .
N6 N 0.5026(2) 0.4042(2) 0.54389(6) 0.0516(11) Uani 1 1 d . . . . .
N2 N 0.5116(2) 0.5241(2) 0.57123(7) 0.0561(13) Uani 1 1 d . . . . .
N3 N 0.5538(2) 0.5652(2) 0.58355(6) 0.0497(11) Uani 1 1 d . . . . .
N4 N 0.4842(7) 0.1808(7) 0.67035(15) 0.184(6) Uani 1 1 d D U . . .
O1 O 0.62195(17) 0.48738(17) 0.59800(4) 0.0427(8) Uani 1 1 d . . . . .
O2 O 0.54119(19) 0.39054(18) 0.58272(5) 0.0482(9) Uani 1 1 d . . . . .
O3 O 0.57561(17) 0.38077(16) 0.61198(5) 0.0420(8) Uani 1 1 d . . . . .
O4 O 0.59015(18) 0.50620(17) 0.56239(5) 0.0450(8) Uani 1 1 d . . . . .
O5 O 0.6574(2) 0.63804(18) 0.60420(5) 0.0512(9) Uani 1 1 d . . . . .
O6 O 0.5109(3) 0.2104(4) 0.64261(7) 0.0920(19) Uani 1 1 d D . . . .
P1 P 0.56255(6) 0.42240(6) 0.60023(2) 0.0419(3) Uani 1 1 d . . . . .
C1 C 0.4974(3) 0.4325(3) 0.60746(9) 0.0570(14) Uani 1 1 d . . . . .
C2 C 0.4427(4) 0.4076(5) 0.59808(13) 0.084(2) Uani 1 1 d . . . . .
H2 H 0.441001 0.385454 0.588071 0.101 Uiso 1 1 calc R U . . .
C3 C 0.3892(5) 0.4128(7) 0.60232(17) 0.122(4) Uani 1 1 d . . . . .
H3 H 0.352218 0.395103 0.595401 0.147 Uiso 1 1 calc R U . . .
C4 C 0.3923(6) 0.4439(7) 0.61670(19) 0.128(5) Uani 1 1 d . . . . .
H4 H 0.355523 0.445737 0.620145 0.154 Uiso 1 1 calc R U . . .
C5 C 0.4469(6) 0.4733(5) 0.62665(13) 0.097(3) Uani 1 1 d . . . . .
C6 C 0.4497(6) 0.5047(6) 0.64123(15) 0.110(3) Uani 1 1 d . . . . .
H6 H 0.413063 0.507162 0.644532 0.132 Uiso 1 1 calc R U . . .
C7 C 0.5010(6) 0.5316(5) 0.65087(12) 0.095(3) Uani 1 1 d . . . . .
H7 H 0.501079 0.553161 0.660830 0.114 Uiso 1 1 calc R U . . .
C8 C 0.5563(6) 0.5281(5) 0.64633(11) 0.097(3) Uani 1 1 d . . . . .
H8 H 0.593955 0.548983 0.653003 0.116 Uiso 1 1 calc R U . . .
C9 C 0.5552(4) 0.4948(3) 0.63236(9) 0.0689(18) Uani 1 1 d . . . . .
H9 H 0.591513 0.490886 0.629635 0.083 Uiso 1 1 calc R U . . .
C10 C 0.5017(4) 0.4668(3) 0.62216(9) 0.0659(17) Uani 1 1 d . . . . .
C11 C 0.4633(4) 0.3609(3) 0.53312(9) 0.0655(18) Uani 1 1 d . . . . .
H11 H 0.472758 0.329471 0.529092 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4091(4) 0.3601(4) 0.52759(12) 0.085(2) Uani 1 1 d . . . . .
H12 H 0.381041 0.326848 0.520227 0.102 Uiso 1 1 calc R U . . .
N1 N 0.3946(4) 0.4041(5) 0.53218(13) 0.116(4) Uani 1 1 d . . . . .
C14 C 0.4343(5) 0.4483(5) 0.54297(12) 0.092(3) Uani 1 1 d . . . . .
H14 H 0.425117 0.480210 0.546805 0.111 Uiso 1 1 calc R U . . .
C15 C 0.4884(3) 0.4486(3) 0.54866(8) 0.0559(14) Uani 1 1 d . . . . .
C16 C 0.5345(3) 0.4959(3) 0.56128(8) 0.0492(13) Uani 1 1 d . . . . .
C17 C 0.5273(3) 0.5882(3) 0.59323(8) 0.0563(14) Uani 1 1 d . . . . .
H17 H 0.483557 0.574719 0.591047 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5563(3) 0.6315(3) 0.60679(9) 0.0548(14) Uani 1 1 d . . . . .
C19 C 0.5169(4) 0.6497(3) 0.61529(9) 0.0639(16) Uani 1 1 d . . . . .
H19 H 0.473664 0.632596 0.611803 0.077 Uiso 1 1 calc R U . . .
C20 C 0.5395(4) 0.6919(3) 0.62864(10) 0.0700(19) Uani 1 1 d . . . . .
C21 C 0.6027(4) 0.7153(3) 0.63336(8) 0.0643(18) Uani 1 1 d . . . . .
H21 H 0.618650 0.745066 0.642349 0.077 Uiso 1 1 calc R U . . .
C22 C 0.6444(3) 0.6987(3) 0.62601(8) 0.0577(15) Uani 1 1 d . . . . .
C23 C 0.6212(3) 0.6552(3) 0.61204(7) 0.0509(13) Uani 1 1 d . . . . .
C24 C 0.7137(4) 0.7260(4) 0.63207(9) 0.0710(19) Uani 1 1 d . . . . .
C25 C 0.7245(5) 0.6705(4) 0.63815(10) 0.081(2) Uani 1 1 d . . . . .
H25A H 0.700389 0.652203 0.648521 0.122 Uiso 1 1 calc R U . . .
H25B H 0.770240 0.687333 0.640236 0.122 Uiso 1 1 calc R U . . .
H25C H 0.709588 0.637180 0.629520 0.122 Uiso 1 1 calc R U . . .
C26 C 0.7604(4) 0.7645(4) 0.61811(11) 0.080(2) Uani 1 1 d . . . . .
H26A H 0.753491 0.736452 0.608498 0.120 Uiso 1 1 calc R U . . .
H26B H 0.804454 0.782356 0.622155 0.120 Uiso 1 1 calc R U . . .
H26C H 0.753174 0.799478 0.614688 0.120 Uiso 1 1 calc R U . . .
C27 C 0.7290(5) 0.7718(5) 0.64721(11) 0.094(3) Uani 1 1 d . . . . .
H27A H 0.728013 0.810213 0.643588 0.141 Uiso 1 1 calc R U . . .
H27B H 0.771623 0.784212 0.651579 0.141 Uiso 1 1 calc R U . . .
H27C H 0.696897 0.750005 0.656006 0.141 Uiso 1 1 calc R U . . .
C28 C 0.4977(5) 0.7123(5) 0.63851(12) 0.089(3) Uani 1 1 d . . . . .
C29 C 0.4976(6) 0.6973(5) 0.65680(13) 0.105(3) Uani 1 1 d . . . . .
H29A H 0.475204 0.714985 0.663157 0.157 Uiso 1 1 calc R U . . .
H29B H 0.541905 0.716470 0.660803 0.157 Uiso 1 1 calc R U . . .
H29C H 0.475747 0.650751 0.658368 0.157 Uiso 1 1 calc R U . . .
C30 C 0.4291(6) 0.6772(7) 0.6317(2) 0.137(5) Uani 1 1 d . . . . .
H30A H 0.406106 0.698692 0.635625 0.205 Uiso 1 1 calc R U . . .
H30B H 0.407054 0.632739 0.635651 0.205 Uiso 1 1 calc R U . . .
H30C H 0.430216 0.677718 0.619413 0.205 Uiso 1 1 calc R U . . .
C31 C 0.5259(6) 0.7849(4) 0.63641(13) 0.100(3) Uani 1 1 d . . . . .
H31A H 0.523024 0.794631 0.624632 0.150 Uiso 1 1 calc R U . . .
H31B H 0.570954 0.807263 0.639906 0.150 Uiso 1 1 calc R U . . .
H31C H 0.501807 0.799083 0.643353 0.150 Uiso 1 1 calc R U . . .
C32 C 0.5073(10) 0.1531(11) 0.68388(18) 0.195(8) Uani 1 1 d D U . . .
H32A H 0.473277 0.109527 0.686559 0.293 Uiso 1 1 calc R U . . .
H32B H 0.518354 0.179942 0.693933 0.293 Uiso 1 1 calc R U . . .
H32C H 0.545235 0.152045 0.679900 0.293 Uiso 1 1 calc R U . . .
C33 C 0.4315(7) 0.1990(7) 0.67007(16) 0.145(5) Uani 1 1 d D U . . .
H33A H 0.429980 0.215585 0.658966 0.218 Uiso 1 1 calc R U . . .
H33B H 0.440848 0.232016 0.678531 0.218 Uiso 1 1 calc R U . . .
H33C H 0.389965 0.161023 0.672523 0.218 Uiso 1 1 calc R U . . .
C34 C 0.5185(8) 0.1883(7) 0.65553(13) 0.142(4) Uani 1 1 d D U . . .
H34 H 0.549741 0.175262 0.655581 0.171 Uiso 1 1 calc R U . . .
N5 N 0.666667 0.333333 0.62993(10) 0.0408(16) Uani 1 3 d S T P . .
S1 S 0.666667 0.333333 0.66441(9) 0.234(6) Uani 1 3 d S T P . .
C36 C 0.666667 0.333333 0.64397(19) 0.088(4) Uani 1 3 d S T P . .


_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 O5 2.214(4) . ?
Dy1 O5 2.214(4) 18_655 ?
Dy1 O1 2.307(4) . ?
Dy1 O1 2.307(4) 18_655 ?
Dy1 O4 2.487(4) 18_655 ?
Dy1 O4 2.488(4) . ?
Dy1 N3 2.536(5) 18_655 ?
Dy1 N3 2.536(5) . ?
Dy2 O6 2.656(5) . ?
Dy2 O3 2.701(3) . ?
Dy2 O2 2.811(4) 17 ?
Dy2 O4 2.813(3) 17 ?
Dy2 O1 2.854(3) 2_655 ?
Dy2 O3 2.861(4) 2_655 ?
Dy2 N6 2.912(5) 17 ?
N6 C11 1.318(8) . ?
N6 C15 1.331(8) . ?
N2 C16 1.332(8) . ?
N2 N3 1.404(7) . ?
N3 C17 1.291(8) . ?
N4 C34 1.401(9) . ?
N4 C32 1.513(9) . ?
N4 C33 1.539(9) . ?
O1 P1 1.513(4) . ?
O2 P1 1.554(4) . ?
O3 P1 1.517(4) . ?
O4 C16 1.238(7) . ?
O5 C23 1.298(7) . ?
O6 C34 1.215(9) . ?
P1 C1 1.800(6) . ?
C1 C2 1.365(10) . ?
C1 C10 1.408(10) . ?
C2 C3 1.397(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.352(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(14) . ?
C5 C10 1.451(11) . ?
C6 C7 1.320(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.422(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(12) . ?
C9 H9 0.9500 . ?
C11 C12 1.367(11) . ?
C11 H11 0.9500 . ?
C12 N1 1.324(11) . ?
C12 H12 0.9500 . ?
N1 C14 1.331(10) . ?
C14 C15 1.377(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.511(8) . ?
C17 C18 1.421(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(9) . ?
C18 C23 1.435(9) . ?
C19 C20 1.382(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(12) . ?
C20 C28 1.540(11) . ?
C21 C22 1.384(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.438(8) . ?
C22 C24 1.534(11) . ?
C24 C26 1.525(13) . ?
C24 C27 1.552(10) . ?
C24 C25 1.560(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.504(14) . ?
C28 C30 1.531(16) . ?
C28 C31 1.537(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
N5 C36 1.121(16) . ?
S1 C36 1.632(16) . ?

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
O5 Dy1 O5 98.5(2) . 18_655 ?
O5 Dy1 O1 94.60(14) . . ?
O5 Dy1 O1 156.04(14) 18_655 . ?
O5 Dy1 O1 156.04(13) . 18_655 ?
O5 Dy1 O1 94.59(14) 18_655 18_655 ?
O1 Dy1 O1 80.91(18) . 18_655 ?
O5 Dy1 O4 77.98(13) . 18_655 ?
O5 Dy1 O4 133.71(14) 18_655 18_655 ?
O1 Dy1 O4 68.74(12) . 18_655 ?
O1 Dy1 O4 78.48(12) 18_655 18_655 ?
O5 Dy1 O4 133.72(14) . . ?
O5 Dy1 O4 77.97(13) 18_655 . ?
O1 Dy1 O4 78.48(12) . . ?
O1 Dy1 O4 68.73(12) 18_655 . ?
O4 Dy1 O4 136.62(16) 18_655 . ?
O5 Dy1 N3 81.01(16) . 18_655 ?
O5 Dy1 N3 70.85(15) 18_655 18_655 ?
O1 Dy1 N3 131.38(13) . 18_655 ?
O1 Dy1 N3 84.44(15) 18_655 18_655 ?
O4 Dy1 N3 62.97(13) 18_655 18_655 ?
O4 Dy1 N3 136.75(15) . 18_655 ?
O5 Dy1 N3 70.85(15) . . ?
O5 Dy1 N3 81.01(16) 18_655 . ?
O1 Dy1 N3 84.44(14) . . ?
O1 Dy1 N3 131.38(13) 18_655 . ?
O4 Dy1 N3 136.76(15) 18_655 . ?
O4 Dy1 N3 62.98(13) . . ?
N3 Dy1 N3 136.5(2) 18_655 . ?
O6 Dy2 O3 108.32(19) . . ?
O6 Dy2 O2 137.08(15) . 17 ?
O3 Dy2 O2 72.67(11) . 17 ?
O6 Dy2 O4 83.16(17) . 17 ?
O3 Dy2 O4 120.19(11) . 17 ?
O2 Dy2 O4 62.45(11) 17 17 ?
O6 Dy2 O1 93.39(19) . 2_655 ?
O3 Dy2 O1 157.92(11) . 2_655 ?
O2 Dy2 O1 88.82(11) 17 2_655 ?
O4 Dy2 O1 57.14(10) 17 2_655 ?
O6 Dy2 O3 84.97(16) . 2_655 ?
O3 Dy2 O3 132.24(13) . 2_655 ?
O2 Dy2 O3 127.33(11) 17 2_655 ?
O4 Dy2 O3 106.61(11) 17 2_655 ?
O1 Dy2 O3 51.76(10) 2_655 2_655 ?
O6 Dy2 N6 69.47(17) . 17 ?
O3 Dy2 N6 72.34(13) . 17 ?
O2 Dy2 N6 70.38(13) 17 17 ?
O4 Dy2 N6 57.05(12) 17 17 ?
O1 Dy2 N6 113.30(12) 2_655 17 ?
O3 Dy2 N6 150.37(13) 2_655 17 ?
C11 N6 C15 116.8(5) . . ?
C11 N6 Dy2 122.5(4) . 17 ?
C15 N6 Dy2 120.6(4) . 17 ?
C16 N2 N3 116.0(5) . . ?
C17 N3 N2 112.5(5) . . ?
C17 N3 Dy1 130.7(4) . . ?
N2 N3 Dy1 116.7(3) . . ?
C34 N4 C32 109.7(11) . . ?
C34 N4 C33 117.9(11) . . ?
C32 N4 C33 132.4(13) . . ?
P1 O1 Dy1 144.9(2) . . ?
P1 O1 Dy2 97.77(16) . 3_665 ?
Dy1 O1 Dy2 114.65(14) . 3_665 ?
P1 O2 Dy2 126.6(2) . 17 ?
P1 O3 Dy2 133.8(2) . . ?
P1 O3 Dy2 97.39(17) . 3_665 ?
Dy2 O3 Dy2 107.74(12) . 3_665 ?
C16 O4 Dy1 121.6(3) . . ?
C16 O4 Dy2 121.5(3) . 17 ?
Dy1 O4 Dy2 110.31(12) . 17 ?
C23 O5 Dy1 147.3(4) . . ?
C34 O6 Dy2 153.1(8) . . ?
O1 P1 O3 110.8(2) . . ?
O1 P1 O2 108.3(2) . . ?
O3 P1 O2 110.9(2) . . ?
O1 P1 C1 109.6(3) . . ?
O3 P1 C1 112.0(3) . . ?
O2 P1 C1 105.1(3) . . ?
C2 C1 C10 119.2(7) . . ?
C2 C1 P1 118.6(6) . . ?
C10 C1 P1 122.2(5) . . ?
C1 C2 C3 123.9(9) . . ?
C1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
C4 C3 C2 117.3(10) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 122.9(9) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 122.6(10) . . ?
C6 C5 C10 118.3(10) . . ?
C4 C5 C10 119.0(9) . . ?
C7 C6 C5 122.7(10) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 119.9(9) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 119.9(10) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.5(9) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C1 123.7(7) . . ?
C9 C10 C5 118.6(7) . . ?
C1 C10 C5 117.6(8) . . ?
N6 C11 C12 121.7(7) . . ?
N6 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
N1 C12 C11 122.1(7) . . ?
N1 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 N1 C14 116.6(7) . . ?
N1 C14 C15 121.1(7) . . ?
N1 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
N6 C15 C14 121.7(6) . . ?
N6 C15 C16 114.1(5) . . ?
C14 C15 C16 124.2(6) . . ?
O4 C16 N2 122.6(5) . . ?
O4 C16 C15 120.9(5) . . ?
N2 C16 C15 116.5(5) . . ?
N3 C17 C18 127.2(6) . . ?
N3 C17 H17 116.4 . . ?
C18 C17 H17 116.4 . . ?
C19 C18 C17 115.9(6) . . ?
C19 C18 C23 120.5(6) . . ?
C17 C18 C23 123.5(6) . . ?
C20 C19 C18 121.5(7) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 117.3(7) . . ?
C19 C20 C28 123.2(8) . . ?
C21 C20 C28 119.5(7) . . ?
C22 C21 C20 125.2(6) . . ?
C22 C21 H21 117.4 . . ?
C20 C21 H21 117.4 . . ?
C21 C22 C23 117.7(6) . . ?
C21 C22 C24 122.3(6) . . ?
C23 C22 C24 120.0(6) . . ?
O5 C23 C18 120.4(5) . . ?
O5 C23 C22 121.9(6) . . ?
C18 C23 C22 117.7(6) . . ?
C26 C24 C22 110.1(6) . . ?
C26 C24 C27 107.2(7) . . ?
C22 C24 C27 111.7(7) . . ?
C26 C24 C25 111.1(7) . . ?
C22 C24 C25 110.0(6) . . ?
C27 C24 C25 106.6(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C30 110.0(11) . . ?
C29 C28 C31 109.0(8) . . ?
C30 C28 C31 109.3(10) . . ?
C29 C28 C20 110.0(8) . . ?
C30 C28 C20 109.9(7) . . ?
C31 C28 C20 108.6(8) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 N4 124.4(12) . . ?
O6 C34 H34 117.8 . . ?
N4 C34 H34 117.8 . . ?
N5 C36 S1 180.0 . . ?

_refine_diff_density_max         1.577
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.125




####################################################################### 
# 
# 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_Dy24
_database_code_depnum_ccdc_archive 'CCDC 2253522'
loop_
_audit_author_name
_audit_author_address
'Haiquan Tian'
;Liaocheng University
China
;
_audit_update_record             
;
2023-10-05 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C189 H213 Dy24 N24 Na3 O117 P6, 20(C H4 O), 90(H2 O)'
_chemical_formula_sum            'C209 H473 Dy24 N24 Na3 O227 P6'
_chemical_formula_weight         11109.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c :H'
_space_group_name_Hall           '-R 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   40.2966(4)
_cell_length_b                   40.2966(4)
_cell_length_c                   42.4712(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     59725.8(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18158
_cell_measurement_theta_min      1.617
_cell_measurement_theta_max      30.892

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_F_000             24948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.531
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            124818
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         1.617
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_full        25.020
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11735
_reflns_number_gt                9571
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1499P)²+1831.0388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11735
_refine_ls_number_parameters     579
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1385
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_restrained_S_all      0.766
_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
O9 O 0.5478(3) 0.3258(3) 0.5009(3) 0.122(4) Uani 1 1 d . . . A 1
H9B H 0.567032 0.344423 0.492091 0.183 Uiso 1 1 d R U . A 1
H9C H 0.555292 0.312883 0.511621 0.183 Uiso 1 1 d R U . A 1
Dy1 Dy 0.51792(2) 0.34970(2) 0.53421(2) 0.04856(14) Uani 1 1 d . . . . .
Dy2 Dy 0.58404(2) 0.41164(2) 0.59516(2) 0.05430(15) Uani 1 1 d D . . . .
Dy3 Dy 0.60038(2) 0.51649(2) 0.59757(2) 0.04748(13) Uani 1 1 d . . . . .
Dy4 Dy 0.57796(2) 0.44945(2) 0.52091(2) 0.05206(14) Uani 1 1 d . . . . .
Na1 Na 0.666667 0.61473(10) 0.583333 0.0482(10) Uani 1 2 d S T P . .
P1 P 0.65111(6) 0.54684(6) 0.52620(5) 0.0446(4) Uani 1 1 d . . . . .
N1 N 0.4818(2) 0.3497(2) 0.67274(18) 0.0552(18) Uani 1 1 d . . . . .
N2 N 0.4950(2) 0.3895(2) 0.66796(18) 0.0588(19) Uani 1 1 d . . . . .
N3 N 0.5264(2) 0.4662(2) 0.64814(19) 0.0589(19) Uani 1 1 d . . . . .
N4 N 0.5507(2) 0.5042(2) 0.63843(16) 0.0525(17) Uani 1 1 d . . . . .
O1 O 0.4440(2) 0.20939(19) 0.70279(16) 0.0662(17) Uani 1 1 d . . . . .
O2 O 0.46866(17) 0.27280(17) 0.67116(14) 0.0536(14) Uani 1 1 d . . . . .
O3 O 0.5294(2) 0.38285(18) 0.62723(18) 0.079(2) Uani 1 1 d . . . . .
O4 O 0.56893(17) 0.45561(16) 0.61888(14) 0.0519(14) Uani 1 1 d . . . . .
O5 O 0.60800(16) 0.57372(15) 0.61124(13) 0.0468(12) Uani 1 1 d . . . . .
O6 O 0.64712(19) 0.64918(16) 0.61560(14) 0.0571(15) Uani 1 1 d . . . . .
O7 O 0.46323(18) 0.34340(18) 0.55823(15) 0.0596(15) Uani 1 1 d . . . . .
O8 O 0.5337(3) 0.333333 0.583333 0.092(4) Uani 1 2 d S T P A .
O10 O 0.58389(17) 0.39603(18) 0.53976(15) 0.0556(14) Uani 1 1 d . . . . .
O12 O 0.61221(18) 0.47115(17) 0.56927(14) 0.0568(15) Uani 1 1 d . . . . .
H12A H 0.636067 0.479998 0.566486 0.068 Uiso 1 1 d R U . . .
O13 O 0.53688(17) 0.40854(16) 0.56069(14) 0.0540(14) Uani 1 1 d . . . . .
H13A H 0.519610 0.412647 0.567970 0.065 Uiso 1 1 d R U . . .
O14 O 0.62108(18) 0.51020(17) 0.51048(14) 0.0579(15) Uani 1 1 d . . . . .
O15 O 0.68865(17) 0.54675(17) 0.53219(14) 0.0531(14) Uani 1 1 d . . . . .
O16 O 0.63737(16) 0.55509(15) 0.55703(13) 0.0497(13) Uani 1 1 d . . . . .
O17 O 0.52831(19) 0.46503(19) 0.51789(15) 0.0610(16) Uani 1 1 d . . . . .
O18 O 0.5522(2) 0.4920(2) 0.56229(18) 0.092(3) Uani 1 1 d . . . . .
O19 O 0.6256(3) 0.4435(3) 0.4933(3) 0.128(4) Uani 1 1 d . . . . .
H19B H 0.647085 0.456619 0.502502 0.192 Uiso 1 1 d R U . . .
H19C H 0.619755 0.420149 0.492732 0.192 Uiso 1 1 d R U . . .
C1 C 0.4343(4) 0.1758(3) 0.7216(3) 0.090(4) Uani 1 1 d . . . . .
H1A H 0.445958 0.183796 0.742515 0.134 Uiso 1 1 calc R U . . .
H1B H 0.443864 0.160527 0.711333 0.134 Uiso 1 1 calc R U . . .
H1C H 0.406353 0.160443 0.723821 0.134 Uiso 1 1 calc R U . . .
C2 C 0.4366(3) 0.2366(3) 0.7164(2) 0.059(2) Uani 1 1 d . . . . .
C3 C 0.4500(2) 0.2693(2) 0.6988(2) 0.053(2) Uani 1 1 d . . . . .
C4 C 0.4447(3) 0.2997(3) 0.7107(2) 0.061(2) Uani 1 1 d . . . . .
C5 C 0.4248(3) 0.2933(3) 0.7396(3) 0.076(3) Uani 1 1 d . . . . .
H5 H 0.420482 0.312718 0.747848 0.091 Uiso 1 1 calc R U . . .
C6 C 0.4120(3) 0.2607(3) 0.7556(3) 0.080(3) Uani 1 1 d . . . . .
H6 H 0.398752 0.257430 0.774849 0.095 Uiso 1 1 calc R U . . .
C7 C 0.4177(3) 0.2312(3) 0.7446(3) 0.079(3) Uani 1 1 d . . . . .
H7 H 0.408709 0.208177 0.756214 0.095 Uiso 1 1 calc R U . . .
C8 C 0.4607(3) 0.3375(3) 0.6969(2) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.454683 0.354861 0.706958 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5186(3) 0.4028(2) 0.6445(2) 0.056(2) Uani 1 1 d . . . . .
C10 C 0.5384(3) 0.4444(3) 0.6373(2) 0.056(2) Uani 1 1 d . . . . .
C11 C 0.5421(3) 0.5278(3) 0.6520(2) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.520219 0.516657 0.665334 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5618(3) 0.5686(3) 0.6491(2) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.5470(3) 0.5874(3) 0.6683(2) 0.068(3) Uani 1 1 d . . . . .
H13 H 0.524397 0.573004 0.680319 0.082 Uiso 1 1 calc R U . . .
C14 C 0.5665(4) 0.6270(3) 0.6688(2) 0.072(3) Uani 1 1 d . . . . .
H14 H 0.557083 0.639973 0.681519 0.086 Uiso 1 1 calc R U . . .
C15 C 0.5989(3) 0.6479(3) 0.6513(2) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.611774 0.675093 0.651999 0.078 Uiso 1 1 calc R U . . .
C16 C 0.6133(3) 0.6298(3) 0.6327(2) 0.054(2) Uani 1 1 d . . . . .
C17 C 0.5948(3) 0.5897(3) 0.63011(19) 0.052(2) Uani 1 1 d . . . . .
C18 C 0.6720(4) 0.6898(3) 0.6218(2) 0.073(3) Uani 1 1 d . . . . .
H18A H 0.660289 0.704149 0.613209 0.109 Uiso 1 1 calc R U . . .
H18B H 0.696911 0.698609 0.611742 0.109 Uiso 1 1 calc R U . . .
H18C H 0.675503 0.694075 0.644547 0.109 Uiso 1 1 calc R U . . .
C19 C 0.6606(2) 0.5851(2) 0.49844(17) 0.051(2) Uani 1 1 d D . . . .
C20 C 0.6944(2) 0.6013(3) 0.48220(19) 0.068(3) Uani 1 1 d D . . . .
H20 H 0.711775 0.592200 0.485561 0.082 Uiso 1 1 calc R U . . .
C21 C 0.7037(3) 0.6306(3) 0.4611(2) 0.102(5) Uani 1 1 d D . . . .
H21 H 0.727362 0.641651 0.450032 0.123 Uiso 1 1 calc R U . . .
C22 C 0.6785(4) 0.6435(3) 0.4564(3) 0.141(9) Uani 1 1 d D . . . .
H22 H 0.684642 0.663702 0.441814 0.169 Uiso 1 1 calc R U . . .
C23 C 0.6443(3) 0.6276(3) 0.4724(2) 0.118(7) Uani 1 1 d D . . . .
C24 C 0.6197(4) 0.6416(4) 0.4671(3) 0.157(10) Uani 1 1 d D . . . .
H24 H 0.627594 0.663476 0.454099 0.189 Uiso 1 1 calc R U . . .
C25 C 0.5841(4) 0.6242(5) 0.4806(4) 0.139(7) Uani 1 1 d D U . . .
H25 H 0.566066 0.631818 0.475059 0.167 Uiso 1 1 calc R U . . .
C26 C 0.5747(3) 0.5954(4) 0.5025(3) 0.150(9) Uani 1 1 d D . . . .
H26 H 0.550990 0.584721 0.513433 0.180 Uiso 1 1 calc R U . . .
C27 C 0.5995(3) 0.5824(3) 0.5082(2) 0.090(4) Uani 1 1 d D . . . .
H27 H 0.592402 0.562027 0.522750 0.108 Uiso 1 1 calc R U . . .
C28 C 0.6347(2) 0.5981(2) 0.4933(2) 0.074(3) Uani 1 1 d D . . . .
C30 C 0.4449(4) 0.333333 0.583333 0.073(4) Uani 1 2 d S T P . .
H30 H 0.421329 0.333335 0.583336 0.088 Uiso 1 2 calc R U P . .
C31 C 0.5273(3) 0.4825(3) 0.5410(2) 0.059(2) Uani 1 1 d . . . . .
C32 C 0.4964(5) 0.4915(5) 0.5457(4) 0.119(6) Uani 1 1 d . . . . .
H32A H 0.501306 0.513467 0.532506 0.179 Uiso 1 1 calc R U . . .
H32B H 0.495690 0.497845 0.567871 0.179 Uiso 1 1 calc R U . . .
H32C H 0.471820 0.469302 0.539820 0.179 Uiso 1 1 calc R U . . .
O29 O 0.6364(4) 0.4019(5) 0.5862(3) 0.098(5) Uani 0.617(10) 1 d . U P A 1
H29B H 0.646528 0.410574 0.568364 0.147 Uiso 0.617(10) 1 d R U P A 1
H29C H 0.653279 0.412204 0.600514 0.147 Uiso 0.617(10) 1 d R U P A 1
O30 O 0.6290(4) 0.4443(4) 0.6364(3) 0.107(6) Uani 0.617(10) 1 d D . P A 1
C33 C 0.6455(3) 0.4732(3) 0.6568(2) 0.031(2) Uani 0.617(10) 1 d D . P A 1
H33A H 0.652165 0.497283 0.646029 0.046 Uiso 0.617(10) 1 calc R U P A 1
H33B H 0.668823 0.474633 0.665226 0.046 Uiso 0.617(10) 1 calc R U P A 1
H33C H 0.627716 0.469029 0.674045 0.046 Uiso 0.617(10) 1 calc R U P A 1
O29' O 0.6501(5) 0.4486(5) 0.5998(4) 0.073(5) Uani 0.383(10) 1 d . U P A 2
H29E H 0.659884 0.462395 0.583596 0.109 Uiso 0.383(10) 1 d R U P A 2
H29F H 0.660574 0.461755 0.616256 0.109 Uiso 0.383(10) 1 d R U P A 2
O30' O 0.5959(4) 0.4072(4) 0.6475(3) 0.045(4) Uani 0.383(10) 1 d D . P A 2
C33' C 0.5845(6) 0.3751(6) 0.6658(5) 0.077(8) Uani 0.383(10) 1 d D U P A 2
H33D H 0.584626 0.380509 0.688343 0.115 Uiso 0.383(10) 1 d R U P A 2
H33E H 0.601636 0.364789 0.661963 0.115 Uiso 0.383(10) 1 d R U P A 2
H33F H 0.558446 0.356239 0.659284 0.115 Uiso 0.383(10) 1 d R U P A 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
O9 Dy1 2.355(9) . ?
O9 H9B 0.8500 . ?
O9 H9C 0.8500 . ?
Dy1 O2 2.295(6) 17 ?
Dy1 O3 2.319(7) 17 ?
Dy1 O7 2.324(6) . ?
Dy1 O10 2.376(6) . ?
Dy1 O13 2.379(5) . ?
Dy1 O8 2.369(4) . ?
Dy1 N1 2.519(7) 17 ?
Dy1 Dy4 3.5503(6) . ?
Dy1 Dy2 3.6579(6) . ?
Dy1 Dy2 3.9280(6) 17 ?
Dy2 O30' 2.298(13) . ?
Dy2 O29 2.362(10) . ?
Dy2 O3 2.344(7) . ?
Dy2 O13 2.352(6) . ?
Dy2 O12 2.351(6) . ?
Dy2 O4 2.367(6) . ?
Dy2 O30 2.389(8) . ?
Dy2 O10 2.435(6) . ?
Dy2 O29' 2.318(17) . ?
Dy2 O8 2.8148(18) . ?
Dy2 Dy4 3.5638(6) . ?
Dy3 O5 2.246(5) . ?
Dy3 O18 2.253(7) . ?
Dy3 O15 2.272(6) 18_655 ?
Dy3 O16 2.299(6) . ?
Dy3 O4 2.310(6) . ?
Dy3 O12 2.425(6) . ?
Dy3 N4 2.506(7) . ?
Dy3 Na1 3.549(3) . ?
Dy4 O14 2.226(6) . ?
Dy4 O13 2.363(6) . ?
Dy4 O19 2.361(8) . ?
Dy4 O2 2.375(6) 17 ?
Dy4 O12 2.384(6) . ?
Dy4 O17 2.381(6) . ?
Dy4 O10 2.418(6) . ?
Dy4 O1 2.501(7) 17 ?
Na1 O6 2.349(7) . ?
Na1 O6 2.350(7) 18_655 ?
Na1 O16 2.362(6) . ?
Na1 O16 2.362(6) 18_655 ?
Na1 O5 2.412(6) 18_655 ?
Na1 O5 2.412(6) . ?
P1 O14 1.518(6) . ?
P1 O16 1.522(6) . ?
P1 O15 1.536(6) . ?
P1 C19 1.823(6) . ?
N1 C8 1.264(11) . ?
N1 N2 1.430(10) . ?
N2 C9 1.296(12) . ?
N3 C10 1.282(12) . ?
N3 N4 1.407(10) . ?
N4 C11 1.295(11) . ?
O1 C2 1.396(12) . ?
O1 C1 1.447(12) . ?
O2 C3 1.362(11) . ?
O3 C9 1.313(11) . ?
O4 C10 1.329(11) . ?
O5 C17 1.299(10) . ?
O6 C16 1.389(11) . ?
O6 C18 1.454(11) . ?
O7 C30 1.244(9) . ?
O12 H12A 0.8501 . ?
O13 H13A 0.8501 . ?
O17 C31 1.221(11) . ?
O18 C31 1.259(12) . ?
O19 H19B 0.8501 . ?
O19 H19C 0.8502 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.373(13) . ?
C2 C7 1.376(15) . ?
C3 C4 1.434(13) . ?
C4 C5 1.421(13) . ?
C4 C8 1.449(13) . ?
C5 C6 1.329(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(17) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.483(13) . ?
C11 C12 1.431(13) . ?
C11 H11 0.9500 . ?
C12 C17 1.417(13) . ?
C12 C13 1.427(12) . ?
C13 C14 1.384(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.368(7) . ?
C19 C28 1.399(7) . ?
C20 C21 1.374(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(8) . ?
C22 H22 0.9500 . ?
C23 C28 1.374(7) . ?
C23 C24 1.382(8) . ?
C24 C25 1.369(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.362(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.384(7) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.474(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O29 H29B 0.8495 . ?
O29 H29C 0.8500 . ?
O30 C33 1.330(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O29' O29' 1.82(4) 18_655 ?
O29' H29E 0.8502 . ?
O29' H29F 0.8499 . ?
O29' H29E 1.14(3) 18_655 ?
O30' C33' 1.378(10) . ?
C33' H33D 0.9798 . ?
C33' H33E 0.9803 . ?
C33' H33F 0.9802 . ?

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
Dy1 O9 H9B 109.1 . . ?
Dy1 O9 H9C 109.7 . . ?
H9B O9 H9C 109.4 . . ?
O2 Dy1 O3 135.9(2) 17 17 ?
O2 Dy1 O7 102.0(2) 17 . ?
O3 Dy1 O7 77.6(3) 17 . ?
O2 Dy1 O9 86.8(4) 17 . ?
O3 Dy1 O9 76.7(4) 17 . ?
O7 Dy1 O9 150.5(3) . . ?
O2 Dy1 O10 75.6(2) 17 . ?
O3 Dy1 O10 136.9(2) 17 . ?
O7 Dy1 O10 132.0(2) . . ?
O9 Dy1 O10 77.3(3) . . ?
O2 Dy1 O13 74.1(2) 17 . ?
O3 Dy1 O13 142.6(3) 17 . ?
O7 Dy1 O13 73.5(2) . . ?
O9 Dy1 O13 135.8(3) . . ?
O10 Dy1 O13 59.6(2) . . ?
O2 Dy1 O8 150.47(17) 17 . ?
O3 Dy1 O8 73.31(17) 17 . ?
O7 Dy1 O8 87.4(3) . . ?
O9 Dy1 O8 98.7(4) . . ?
O10 Dy1 O8 77.3(2) . . ?
O13 Dy1 O8 82.18(17) . . ?
O2 Dy1 N1 73.1(2) 17 17 ?
O3 Dy1 N1 64.2(2) 17 17 ?
O7 Dy1 N1 74.9(3) . 17 ?
O9 Dy1 N1 81.1(3) . 17 ?
O10 Dy1 N1 142.7(2) . 17 ?
O13 Dy1 N1 127.6(2) . 17 ?
O8 Dy1 N1 136.4(2) . 17 ?
O2 Dy1 Dy4 41.36(14) 17 . ?
O3 Dy1 Dy4 176.0(2) 17 . ?
O7 Dy1 Dy4 105.40(16) . . ?
O9 Dy1 Dy4 99.8(3) . . ?
O10 Dy1 Dy4 42.68(15) . . ?
O13 Dy1 Dy4 41.35(15) . . ?
O8 Dy1 Dy4 109.24(7) . . ?
N1 Dy1 Dy4 113.78(16) 17 . ?
O2 Dy1 Dy2 100.57(14) 17 . ?
O3 Dy1 Dy2 123.54(16) 17 . ?
O7 Dy1 Dy2 95.23(17) . . ?
O9 Dy1 Dy2 110.9(2) . . ?
O10 Dy1 Dy2 41.11(15) . . ?
O13 Dy1 Dy2 39.09(15) . . ?
O8 Dy1 Dy2 50.31(4) . . ?
N1 Dy1 Dy2 166.44(17) 17 . ?
Dy4 Dy1 Dy2 59.239(11) . . ?
O2 Dy1 Dy2 157.23(14) 17 17 ?
O3 Dy1 Dy2 32.81(16) 17 17 ?
O7 Dy1 Dy2 93.76(15) . 17 ?
O9 Dy1 Dy2 71.7(3) . 17 ?
O10 Dy1 Dy2 105.70(16) . 17 ?
O13 Dy1 Dy2 126.81(15) . 17 ?
O8 Dy1 Dy2 45.18(3) . 17 ?
N1 Dy1 Dy2 95.76(16) 17 17 ?
Dy4 Dy1 Dy2 147.917(15) . 17 ?
Dy2 Dy1 Dy2 94.133(13) . 17 ?
O30' Dy2 O3 65.2(4) . . ?
O29 Dy2 O3 135.0(4) . . ?
O30' Dy2 O13 142.3(4) . . ?
O29 Dy2 O13 131.0(3) . . ?
O3 Dy2 O13 78.5(3) . . ?
O30' Dy2 O12 121.2(4) . . ?
O29 Dy2 O12 94.5(4) . . ?
O3 Dy2 O12 129.2(2) . . ?
O13 Dy2 O12 74.2(2) . . ?
O30' Dy2 O4 77.8(4) . . ?
O29 Dy2 O4 141.1(4) . . ?
O3 Dy2 O4 66.0(2) . . ?
O13 Dy2 O4 78.5(2) . . ?
O12 Dy2 O4 67.0(2) . . ?
O29 Dy2 O30 73.4(5) . . ?
O3 Dy2 O30 96.5(5) . . ?
O13 Dy2 O30 148.9(4) . . ?
O12 Dy2 O30 86.2(4) . . ?
O4 Dy2 O30 71.5(4) . . ?
O30' Dy2 O10 152.6(4) . . ?
O29 Dy2 O10 71.8(3) . . ?
O3 Dy2 O10 123.6(2) . . ?
O13 Dy2 O10 59.2(2) . . ?
O12 Dy2 O10 75.5(2) . . ?
O4 Dy2 O10 129.5(2) . . ?
O30 Dy2 O10 139.0(4) . . ?
O30' Dy2 O29' 75.6(5) . . ?
O3 Dy2 O29' 139.5(5) . . ?
O13 Dy2 O29' 136.5(4) . . ?
O12 Dy2 O29' 64.6(5) . . ?
O4 Dy2 O29' 97.2(6) . . ?
O10 Dy2 O29' 95.9(5) . . ?
O30' Dy2 O8 98.4(3) . . ?
O29 Dy2 O8 89.3(5) . . ?
O3 Dy2 O8 65.0(2) . . ?
O13 Dy2 O8 73.7(2) . . ?
O12 Dy2 O8 140.34(16) . . ?
O4 Dy2 O8 127.2(2) . . ?
O30 Dy2 O8 132.2(4) . . ?
O10 Dy2 O8 68.32(16) . . ?
O29' Dy2 O8 133.4(6) . . ?
O30' Dy2 Dy4 161.8(3) . . ?
O29 Dy2 Dy4 100.8(3) . . ?
O3 Dy2 Dy4 118.5(2) . . ?
O13 Dy2 Dy4 41.02(15) . . ?
O12 Dy2 Dy4 41.52(16) . . ?
O4 Dy2 Dy4 87.60(15) . . ?
O30 Dy2 Dy4 127.5(4) . . ?
O10 Dy2 Dy4 42.56(15) . . ?
O29' Dy2 Dy4 95.9(4) . . ?
O8 Dy2 Dy4 98.99(7) . . ?
O30' Dy2 Dy1 137.7(3) . . ?
O29 Dy2 Dy1 100.3(3) . . ?
O3 Dy2 Dy1 83.7(2) . . ?
O13 Dy2 Dy1 39.63(13) . . ?
O12 Dy2 Dy1 100.39(16) . . ?
O4 Dy2 Dy1 116.09(15) . . ?
O30 Dy2 Dy1 171.3(3) . . ?
O10 Dy2 Dy1 39.91(14) . . ?
O29' Dy2 Dy1 135.2(5) . . ?
O8 Dy2 Dy1 40.36(9) . . ?
Dy4 Dy2 Dy1 58.877(11) . . ?
O5 Dy3 O18 105.5(3) . . ?
O5 Dy3 O15 88.7(2) . 18_655 ?
O18 Dy3 O15 164.9(3) . 18_655 ?
O5 Dy3 O16 77.8(2) . . ?
O18 Dy3 O16 85.6(2) . . ?
O15 Dy3 O16 102.8(2) 18_655 . ?
O5 Dy3 O4 135.2(2) . . ?
O18 Dy3 O4 84.2(3) . . ?
O15 Dy3 O4 81.9(2) 18_655 . ?
O16 Dy3 O4 146.92(19) . . ?
O5 Dy3 O12 157.6(2) . . ?
O18 Dy3 O12 77.9(3) . . ?
O15 Dy3 O12 91.0(2) 18_655 . ?
O16 Dy3 O12 80.4(2) . . ?
O4 Dy3 O12 66.7(2) . . ?
O5 Dy3 N4 73.0(2) . . ?
O18 Dy3 N4 86.9(3) . . ?
O15 Dy3 N4 92.5(2) 18_655 . ?
O16 Dy3 N4 146.7(2) . . ?
O4 Dy3 N4 63.9(2) . . ?
O12 Dy3 N4 129.3(2) . . ?
O5 Dy3 Na1 42.13(15) . . ?
O18 Dy3 Na1 112.3(2) . . ?
O15 Dy3 Na1 81.71(15) 18_655 . ?
O16 Dy3 Na1 41.07(14) . . ?
O4 Dy3 Na1 163.48(16) . . ?
O12 Dy3 Na1 115.73(15) . . ?
N4 Dy3 Na1 114.78(17) . . ?
O5 Dy3 Dy2 166.44(14) . . ?
O18 Dy3 Dy2 82.4(2) . . ?
O15 Dy3 Dy2 82.71(14) 18_655 . ?
O16 Dy3 Dy2 114.24(14) . . ?
O4 Dy3 Dy2 33.09(14) . . ?
O12 Dy3 Dy2 33.84(14) . . ?
N4 Dy3 Dy2 96.80(17) . . ?
Na1 Dy3 Dy2 145.19(5) . . ?
O14 Dy4 O13 143.0(2) . . ?
O14 Dy4 O19 77.6(3) . . ?
O13 Dy4 O19 127.3(3) . . ?
O14 Dy4 O2 140.3(2) . 17 ?
O13 Dy4 O2 72.9(2) . 17 ?
O19 Dy4 O2 90.6(3) . 17 ?
O14 Dy4 O12 77.1(2) . . ?
O13 Dy4 O12 73.4(2) . . ?
O19 Dy4 O12 96.5(3) . . ?
O2 Dy4 O12 142.3(2) 17 . ?
O14 Dy4 O17 89.8(2) . . ?
O13 Dy4 O17 80.5(2) . . ?
O19 Dy4 O17 146.4(4) . . ?
O2 Dy4 O17 79.4(2) 17 . ?
O12 Dy4 O17 111.0(2) . . ?
O14 Dy4 O10 132.4(2) . . ?
O13 Dy4 O10 59.2(2) . . ?
O19 Dy4 O10 68.1(4) . . ?
O2 Dy4 O10 73.4(2) 17 . ?
O12 Dy4 O10 75.2(2) . . ?
O17 Dy4 O10 136.3(2) . . ?
O14 Dy4 O1 75.8(2) . 17 ?
O13 Dy4 O1 132.8(2) . 17 ?
O19 Dy4 O1 73.9(4) . 17 ?
O2 Dy4 O1 64.5(2) 17 17 ?
O12 Dy4 O1 152.7(2) . 17 ?
O17 Dy4 O1 72.8(2) . 17 ?
O10 Dy4 O1 121.8(2) . 17 ?
O14 Dy4 Dy1 172.81(17) . . ?
O13 Dy4 Dy1 41.69(13) . . ?
O19 Dy4 Dy1 95.3(3) . . ?
O2 Dy4 Dy1 39.68(15) 17 . ?
O12 Dy4 Dy1 102.71(15) . . ?
O17 Dy4 Dy1 96.92(17) . . ?
O10 Dy4 Dy1 41.76(14) . . ?
O1 Dy4 Dy1 103.60(15) 17 . ?
O14 Dy4 Dy2 117.61(17) . . ?
O13 Dy4 Dy2 40.79(15) . . ?
O19 Dy4 Dy2 99.4(3) . . ?
O2 Dy4 Dy2 101.54(15) 17 . ?
O12 Dy4 Dy2 40.83(15) . . ?
O17 Dy4 Dy2 114.01(15) . . ?
O10 Dy4 Dy2 42.93(14) . . ?
O1 Dy4 Dy2 163.89(15) 17 . ?
Dy1 Dy4 Dy2 61.884(12) . . ?
O6 Na1 O6 81.3(3) . 18_655 ?
O6 Na1 O16 137.1(2) . . ?
O6 Na1 O16 115.6(2) 18_655 . ?
O6 Na1 O16 115.6(2) . 18_655 ?
O6 Na1 O16 137.1(2) 18_655 18_655 ?
O16 Na1 O16 79.7(3) . 18_655 ?
O6 Na1 O5 132.9(2) . 18_655 ?
O6 Na1 O5 67.3(2) 18_655 18_655 ?
O16 Na1 O5 89.2(2) . 18_655 ?
O16 Na1 O5 73.5(2) 18_655 18_655 ?
O6 Na1 O5 67.3(2) . . ?
O6 Na1 O5 132.9(2) 18_655 . ?
O16 Na1 O5 73.5(2) . . ?
O16 Na1 O5 89.2(2) 18_655 . ?
O5 Na1 O5 157.5(3) 18_655 . ?
O6 Na1 Dy3 105.79(15) . . ?
O6 Na1 Dy3 148.12(16) 18_655 . ?
O16 Na1 Dy3 39.76(15) . . ?
O16 Na1 Dy3 68.55(16) 18_655 . ?
O5 Na1 Dy3 119.53(19) 18_655 . ?
O5 Na1 Dy3 38.65(13) . . ?
O6 Na1 Dy3 148.12(16) . 18_655 ?
O6 Na1 Dy3 105.78(15) 18_655 18_655 ?
O16 Na1 Dy3 68.55(16) . 18_655 ?
O16 Na1 Dy3 39.75(15) 18_655 18_655 ?
O5 Na1 Dy3 38.65(13) 18_655 18_655 ?
O5 Na1 Dy3 119.53(19) . 18_655 ?
Dy3 Na1 Dy3 84.69(9) . 18_655 ?
O14 P1 O16 113.0(3) . . ?
O14 P1 O15 112.2(4) . . ?
O16 P1 O15 108.9(3) . . ?
O14 P1 C19 105.4(4) . . ?
O16 P1 C19 108.5(3) . . ?
O15 P1 C19 108.6(3) . . ?
C8 N1 N2 110.5(7) . . ?
C8 N1 Dy1 132.4(6) . 17 ?
N2 N1 Dy1 117.0(5) . 17 ?
C9 N2 N1 110.9(7) . . ?
C10 N3 N4 110.4(7) . . ?
C11 N4 N3 112.0(7) . . ?
C11 N4 Dy3 130.1(6) . . ?
N3 N4 Dy3 117.9(5) . . ?
C2 O1 C1 116.0(8) . . ?
C2 O1 Dy4 117.6(6) . 17 ?
C1 O1 Dy4 125.5(7) . 17 ?
C3 O2 Dy1 140.5(5) . 17 ?
C3 O2 Dy4 119.8(5) . 17 ?
Dy1 O2 Dy4 99.0(2) 17 17 ?
C9 O3 Dy1 122.0(6) . 17 ?
C9 O3 Dy2 122.5(6) . . ?
Dy1 O3 Dy2 114.8(3) 17 . ?
C10 O4 Dy3 121.0(5) . . ?
C10 O4 Dy2 122.4(5) . . ?
Dy3 O4 Dy2 114.7(2) . . ?
C17 O5 Dy3 142.2(6) . . ?
C17 O5 Na1 117.9(5) . . ?
Dy3 O5 Na1 99.2(2) . . ?
C16 O6 C18 117.9(7) . . ?
C16 O6 Na1 119.8(5) . . ?
C18 O6 Na1 121.7(6) . . ?
C30 O7 Dy1 142.0(7) . . ?
Dy1 O8 Dy1 131.9(5) 17 . ?
Dy1 O8 Dy2 98.17(6) 17 . ?
Dy1 O8 Dy2 89.34(5) . . ?
Dy1 O8 Dy2 89.34(5) 17 17 ?
Dy1 O8 Dy2 98.16(6) . 17 ?
Dy2 O8 Dy2 161.6(4) . 17 ?
Dy1 O10 Dy4 95.6(2) . . ?
Dy1 O10 Dy2 99.0(2) . . ?
Dy4 O10 Dy2 94.5(2) . . ?
Dy2 O12 Dy4 97.7(2) . . ?
Dy2 O12 Dy3 111.1(2) . . ?
Dy4 O12 Dy3 114.1(3) . . ?
Dy2 O12 H12A 111.2 . . ?
Dy4 O12 H12A 111.1 . . ?
Dy3 O12 H12A 111.1 . . ?
Dy2 O13 Dy4 98.2(2) . . ?
Dy2 O13 Dy1 101.3(2) . . ?
Dy4 O13 Dy1 97.0(2) . . ?
Dy2 O13 H13A 118.8 . . ?
Dy4 O13 H13A 118.7 . . ?
Dy1 O13 H13A 118.7 . . ?
P1 O14 Dy4 141.9(4) . . ?
P1 O15 Dy3 125.0(3) . 18_655 ?
P1 O16 Dy3 132.8(3) . . ?
P1 O16 Na1 125.3(3) . . ?
Dy3 O16 Na1 99.2(2) . . ?
C31 O17 Dy4 112.5(6) . . ?
C31 O18 Dy3 172.6(7) . . ?
Dy4 O19 H19B 109.7 . . ?
Dy4 O19 H19C 109.7 . . ?
H19B O19 H19C 109.4 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 113.1(8) . . ?
C3 C2 C7 123.0(10) . . ?
O1 C2 C7 123.9(9) . . ?
O2 C3 C2 120.0(8) . . ?
O2 C3 C4 121.7(8) . . ?
C2 C3 C4 118.3(8) . . ?
C3 C4 C5 117.5(9) . . ?
C3 C4 C8 125.3(8) . . ?
C5 C4 C8 117.1(9) . . ?
C6 C5 C4 121.7(11) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 121.4(11) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 118.1(11) . . ?
C2 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
N1 C8 C4 126.6(8) . . ?
N1 C8 H8 116.7 . . ?
C4 C8 H8 116.7 . . ?
N2 C9 O3 125.1(8) . . ?
N2 C9 C10 119.8(8) . . ?
O3 C9 C10 114.9(8) . . ?
N3 C10 O4 125.4(8) . . ?
N3 C10 C9 121.6(8) . . ?
O4 C10 C9 113.0(8) . . ?
N4 C11 C12 127.3(8) . . ?
N4 C11 H11 116.4 . . ?
C12 C11 H11 116.4 . . ?
C17 C12 C13 121.3(9) . . ?
C17 C12 C11 123.7(7) . . ?
C13 C12 C11 115.0(8) . . ?
C14 C13 C12 118.5(10) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C15 C14 C13 121.0(8) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.7(9) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 121.8(9) . . ?
C15 C16 O6 123.7(9) . . ?
C17 C16 O6 114.5(7) . . ?
O5 C17 C12 123.1(8) . . ?
O5 C17 C16 120.3(8) . . ?
C12 C17 C16 116.5(7) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C28 119.6(6) . . ?
C20 C19 P1 117.9(5) . . ?
C28 C19 P1 122.6(5) . . ?
C19 C20 C21 121.3(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C23 120.7(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C28 C23 C22 120.5(6) . . ?
C28 C23 C24 120.6(6) . . ?
C22 C23 C24 118.9(8) . . ?
C23 C24 C25 120.2(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 119.3(7) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C27 C26 C25 119.8(7) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 121.6(7) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C27 118.1(5) . . ?
C23 C28 C19 119.0(5) . . ?
C27 C28 C19 122.9(6) . . ?
O7 C30 O7 129.0(13) . 17 ?
O7 C30 H30 115.5 . . ?
O7 C30 H30 115.5 17 . ?
O17 C31 O18 120.1(10) . . ?
O17 C31 C32 121.8(10) . . ?
O18 C31 C32 118.1(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Dy2 O29 H29B 111.1 . . ?
Dy2 O29 H29C 111.5 . . ?
H29B O29 H29C 109.4 . . ?
C33 O30 Dy2 150.3(10) . . ?
O30 C33 H33A 109.5 . . ?
O30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O29' O29' Dy2 124.6(14) 18_655 . ?
O29' O29' H29E 28.0 18_655 . ?
Dy2 O29' H29E 111.1 . . ?
O29' O29' H29F 110.9 18_655 . ?
Dy2 O29' H29F 121.7 . . ?
H29E O29' H29F 109.4 . . ?
O29' O29' H29E 20.5(7) 18_655 18_655 ?
Dy2 O29' H29E 133(2) . 18_655 ?
H29E O29' H29E 21.9 . 18_655 ?
H29F O29' H29E 94.9 . 18_655 ?
C33' O30' Dy2 129.5(12) . . ?
O30' C33' H33D 112.3 . . ?
O30' C33' H33E 109.2 . . ?
H33D C33' H33E 109.5 . . ?
O30' C33' H33F 106.9 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.4 . . ?

_refine_diff_density_max         2.592
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.150




