# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_1111
_database_code_depnum_ccdc_archive 'CCDC 2086980'
loop_
_audit_author_name
_audit_author_address
'Zhi-min Zhai'
;Nanjing university
China
;
_audit_update_record             
;
2024-10-20 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H39 Dy N3 O9 P3, H2 O'
_chemical_formula_sum            'C27 H41 Dy N3 O10 P3'
_chemical_formula_weight         823.04

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'
P P 0.1023 0.0942 '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      hexagonal
_space_group_IT_number           170
_space_group_name_H-M_alt        'P 65'
_space_group_name_Hall           'P 65'

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

_cell_length_a                   15.8363(5)
_cell_length_b                   15.8363(5)
_cell_length_c                   24.1650(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5248.4(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.246
_cell_measurement_theta_max      27.091

_exptl_crystal_description       rod
_exptl_crystal_colour            color
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_F_000             2490
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.326
_shelx_estimated_absorpt_T_min   0.542
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32053
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6843
_reflns_number_gt                6454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.987

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

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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)+(0.1158P)²+22.8633P] 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_abs_structure_details 
;
 Flack x determined using 3042 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.009(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6843
_refine_ls_number_parameters     364
_refine_ls_number_restraints     352
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1682
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.004
_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 0.00537(4) 0.02766(3) 0.00667(4) 0.04216(9) Uani 1 1 d . . . . .
P1 P 0.10444(16) -0.06578(15) -0.05704(9) 0.0406(5) Uani 1 1 d D . . . .
P2 P 0.1901(2) 0.19922(19) 0.06282(12) 0.0570(8) Uani 1 1 d . . . . .
P3 P -0.1422(2) 0.06196(19) 0.10113(12) 0.0595(6) Uani 1 1 d D U . . .
C1 C 0.0418(6) -0.1999(5) -0.0608(4) 0.053(2) Uani 1 1 d D U . . .
H1A H 0.0300 -0.2188 -0.0994 0.064 Uiso 1 1 calc R U . . .
H1B H 0.0856 -0.2209 -0.0465 0.064 Uiso 1 1 calc R U . . .
C2 C -0.0997(5) -0.3605(5) -0.0390(4) 0.083(4) Uani 1 1 d D U . . .
H2 H -0.1225 -0.3726 -0.0774 0.100 Uiso 1 1 calc R U . . .
C3 C -0.1898(7) -0.4081(10) -0.0034(5) 0.105(5) Uani 1 1 d D U . . .
H3A H -0.1718 -0.3920 0.0347 0.158 Uiso 1 1 calc R U . . .
H3B H -0.2219 -0.4776 -0.0080 0.158 Uiso 1 1 calc R U . . .
H3C H -0.2331 -0.3851 -0.0142 0.158 Uiso 1 1 calc R U . . .
C4 C -0.0351(5) -0.3993(4) -0.0332(4) 0.133(3) Uani 1 1 d DG U . . .
C5 C -0.0148(8) -0.4393(8) -0.0790(4) 0.150(3) Uani 1 1 d DG U . . .
H5 H -0.0432 -0.4412 -0.1130 0.180 Uiso 1 1 calc R U . . .
C6 C 0.0480(11) -0.4763(11) -0.0740(6) 0.163(3) Uani 1 1 d G U . . .
H6 H 0.0616 -0.5030 -0.1047 0.196 Uiso 1 1 calc R U . . .
C7 C 0.0906(11) -0.4734(12) -0.0232(7) 0.157(3) Uani 1 1 d G U . . .
H7 H 0.1326 -0.4982 -0.0199 0.189 Uiso 1 1 calc R U . . .
C8 C 0.0703(10) -0.4335(11) 0.0226(6) 0.148(3) Uani 1 1 d G U . . .
H8 H 0.0987 -0.4315 0.0566 0.177 Uiso 1 1 calc R U . . .
C9 C 0.0075(8) -0.3964(7) 0.0176(4) 0.133(3) Uani 1 1 d G U . . .
H9 H -0.0061 -0.3697 0.0482 0.159 Uiso 1 1 calc R U . . .
C10 C 0.2909(9) 0.1833(9) 0.0711(5) 0.071(3) Uani 1 1 d . U . . .
H10A H 0.3369 0.2180 0.0416 0.085 Uiso 1 1 calc R U . . .
H10B H 0.3227 0.2132 0.1058 0.085 Uiso 1 1 calc R U . . .
C11 C 0.3546(8) 0.0618(9) 0.0611(5) 0.098(3) Uani 1 1 d D U . . .
H11 H 0.3717 0.0750 0.0218 0.118 Uiso 1 1 calc R U . . .
C12 C 0.3258(11) -0.0389(12) 0.0701(8) 0.106(4) Uani 1 1 d . U . . .
H12A H 0.3551 -0.0447 0.1035 0.160 Uiso 1 1 calc R U . . .
H12B H 0.3468 -0.0623 0.0394 0.160 Uiso 1 1 calc R U . . .
H12C H 0.2561 -0.0767 0.0732 0.160 Uiso 1 1 calc R U . . .
C13 C 0.4425(8) 0.1279(8) 0.0923(4) 0.153(4) Uani 1 1 d G U . . .
C14 C 0.5318(9) 0.1791(11) 0.0654(6) 0.180(5) Uani 1 1 d DG U . . .
H14 H 0.5359 0.1711 0.0276 0.217 Uiso 1 1 calc R U . . .
C15 C 0.6150(9) 0.2420(13) 0.0952(9) 0.201(5) Uani 1 1 d G U . . .
H15 H 0.6748 0.2762 0.0772 0.242 Uiso 1 1 calc R U . . .
C16 C 0.6089(12) 0.2538(14) 0.1517(9) 0.202(5) Uani 1 1 d G U . . .
H16 H 0.6646 0.2959 0.1716 0.242 Uiso 1 1 calc R U . . .
C17 C 0.5196(14) 0.2027(14) 0.1786(6) 0.192(5) Uani 1 1 d G U . . .
H17 H 0.5155 0.2106 0.2165 0.230 Uiso 1 1 calc R U . . .
C18 C 0.4364(11) 0.1398(11) 0.1489(5) 0.183(5) Uani 1 1 d DG U . . .
H18 H 0.3766 0.1055 0.1668 0.220 Uiso 1 1 calc R U . . .
C19 C -0.1469(6) 0.1707(4) 0.1229(4) 0.064(2) Uani 1 1 d D U . . .
H19A H -0.1650 0.1962 0.0914 0.077 Uiso 1 1 calc R U . . .
H19B H -0.1971 0.1520 0.1509 0.077 Uiso 1 1 calc R U . . .
N1 N -0.0519(6) -0.2537(5) -0.0307(3) 0.061(2) Uani 1 1 d D U . . .
H1C H -0.0954 -0.2311 -0.0433 0.073 Uiso 1 1 calc R U . . .
H1D H -0.0404 -0.2394 0.0085 0.073 Uiso 1 1 calc R U . . .
N2 N 0.2694(7) 0.0811(7) 0.0710(4) 0.064(2) Uani 1 1 d . U . . .
H2A H 0.2206 0.0462 0.0428 0.076 Uiso 1 1 calc R U . . .
H2B H 0.2402 0.0524 0.1064 0.076 Uiso 1 1 calc R U . . .
O1 O 0.1135(4) -0.0388(4) 0.0036(3) 0.0473(15) Uani 1 1 d . . . . .
O2 O 0.0354(4) -0.0360(4) -0.0808(3) 0.0424(14) Uani 1 1 d . . . . .
O3 O 0.1968(5) -0.0341(5) -0.0876(3) 0.0530(17) Uani 1 1 d . . . . .
O4 O 0.1573(5) 0.1749(5) 0.0027(3) 0.0580(19) Uani 1 1 d . . . . .
O5 O 0.1056(5) 0.1175(5) 0.0966(3) 0.060(2) Uani 1 1 d . . . . .
O6 O 0.2230(9) 0.3023(7) 0.0777(5) 0.105(4) Uani 1 1 d . . . . .
O7 O -0.0757(5) 0.0952(6) 0.0504(3) 0.0649(17) Uani 1 1 d . U . . .
O8 O -0.1024(5) 0.0378(5) 0.1506(3) 0.0622(15) Uani 1 1 d . U . . .
O9 O -0.2340(7) -0.0152(6) 0.0889(3) 0.073(2) Uani 1 1 d . U . . .
O1W O 0.0580(15) 0.3149(13) 0.0468(7) 0.179(7) Uani 1 1 d . . . . .
H1WA H 0.1018 0.3025 0.0576 0.268 Uiso 1 1 d R U . . .
H1WB H 0.0135 0.2655 0.0299 0.268 Uiso 1 1 d R U . . .
N3 N -0.0533(5) 0.2483(4) 0.1455(5) 0.080(3) Uani 1 1 d D U . . .
H3D H -0.0482 0.2286 0.1828 0.096 Uiso 1 1 calc R U . . .
H3E H -0.0022 0.2469 0.1241 0.096 Uiso 1 1 calc R U . . .
C21 C -0.0282(4) 0.3508(5) 0.1487(4) 0.129(4) Uani 1 1 d D U . . .
H21 H -0.0208 0.3702 0.1097 0.155 Uiso 1 1 calc R U . . .
C22 C 0.0725(5) 0.4163(7) 0.1717(6) 0.157(7) Uani 1 1 d D U . . .
H22A H 0.0845 0.4819 0.1738 0.236 Uiso 1 1 calc R U . . .
H22B H 0.1200 0.4144 0.1478 0.236 Uiso 1 1 calc R U . . .
H22C H 0.0771 0.3943 0.2079 0.236 Uiso 1 1 calc R U . . .
C23 C -0.1005(4) 0.3724(5) 0.1677(4) 0.165(2) Uani 1 1 d DG U . . .
C24 C -0.1539(8) 0.3937(10) 0.1303(5) 0.171(2) Uani 1 1 d DG U . . .
H24A H -0.1434 0.3927 0.0925 0.206 Uiso 1 1 calc R U . . .
C26 C -0.2229(10) 0.4165(13) 0.1494(7) 0.174(2) Uani 1 1 d G U . . .
H26A H -0.2586 0.4308 0.1243 0.209 Uiso 1 1 calc R U . . .
C27 C -0.2385(11) 0.4180(14) 0.2059(8) 0.176(2) Uani 1 1 d G U . . .
H27A H -0.2847 0.4332 0.2186 0.212 Uiso 1 1 calc R U . . .
C28 C -0.1851(12) 0.3967(16) 0.2433(6) 0.175(2) Uani 1 1 d G U . . .
H28A H -0.1956 0.3977 0.2811 0.210 Uiso 1 1 calc R U . . .
C25 C -0.1161(9) 0.3739(11) 0.2242(4) 0.172(2) Uani 1 1 d DG U . . .
H25A H -0.0804 0.3596 0.2493 0.207 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O8 2.262(8) 6_554 ?
Dy1 O7 2.299(9) . ?
Dy1 O5 2.318(7) 6_554 ?
Dy1 O2 2.350(6) 5 ?
Dy1 O4 2.371(6) . ?
Dy1 O1 2.417(7) . ?
Dy1 O2 2.489(7) . ?
Dy1 O5 2.648(7) . ?
P1 O3 1.483(7) . ?
P1 O2 1.504(7) . ?
P1 O1 1.513(7) . ?
P1 C1 1.843(7) . ?
P2 O6 1.488(11) . ?
P2 O4 1.526(8) . ?
P2 O5 1.550(7) . ?
P2 C10 1.748(16) . ?
P3 O9 1.384(9) . ?
P3 O8 1.487(8) . ?
P3 O7 1.527(8) . ?
P3 C19 1.837(7) . ?
C1 N1 1.480(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.440(10) . ?
C2 N1 1.481(9) . ?
C2 C3 1.506(9) . ?
C2 H2 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9300 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N2 1.478(18) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.44(2) . ?
C11 C13 1.465(16) . ?
C11 N2 1.543(17) . ?
C11 H11 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N3 1.477(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
N1 H1C 0.9700 . ?
N1 H1D 0.9700 . ?
N2 H2A 0.9700 . ?
N2 H2B 0.9700 . ?
O2 Dy1 2.350(6) 6_554 ?
O5 Dy1 2.318(7) 5 ?
O8 Dy1 2.262(8) 5 ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8501 . ?
N3 C21 1.468(10) . ?
N3 H3D 0.9700 . ?
N3 H3E 0.9700 . ?
C21 C23 1.425(10) . ?
C21 C22 1.508(8) . ?
C21 H21 0.9800 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.3900 . ?
C23 C25 1.3900 . ?
C24 C26 1.3900 . ?
C24 H24A 0.9300 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9300 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9300 . ?
C28 C25 1.3900 . ?
C28 H28A 0.9300 . ?
C25 H25A 0.9300 . ?

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
O8 Dy1 O7 89.0(3) 6_554 . ?
O8 Dy1 O5 87.3(3) 6_554 6_554 ?
O7 Dy1 O5 83.0(3) . 6_554 ?
O8 Dy1 O2 76.9(2) 6_554 5 ?
O7 Dy1 O2 84.4(2) . 5 ?
O5 Dy1 O2 159.9(2) 6_554 5 ?
O8 Dy1 O4 163.2(3) 6_554 . ?
O7 Dy1 O4 95.1(3) . . ?
O5 Dy1 O4 77.1(3) 6_554 . ?
O2 Dy1 O4 119.8(2) 5 . ?
O8 Dy1 O1 102.6(2) 6_554 . ?
O7 Dy1 O1 154.0(2) . . ?
O5 Dy1 O1 120.3(2) 6_554 . ?
O2 Dy1 O1 75.89(19) 5 . ?
O4 Dy1 O1 80.5(2) . . ?
O8 Dy1 O2 74.9(2) 6_554 . ?
O7 Dy1 O2 147.5(2) . . ?
O5 Dy1 O2 68.5(2) 6_554 . ?
O2 Dy1 O2 117.8(2) 5 . ?
O4 Dy1 O2 93.4(2) . . ?
O1 Dy1 O2 58.5(2) . . ?
O8 Dy1 O5 138.9(2) 6_554 . ?
O7 Dy1 O5 72.3(3) . . ?
O5 Dy1 O5 124.7(2) 6_554 . ?
O2 Dy1 O5 65.3(2) 5 . ?
O4 Dy1 O5 57.6(2) . . ?
O1 Dy1 O5 83.9(2) . . ?
O2 Dy1 O5 136.9(2) . . ?
O3 P1 O2 116.8(4) . . ?
O3 P1 O1 116.6(4) . . ?
O2 P1 O1 105.2(4) . . ?
O3 P1 C1 103.7(4) . . ?
O2 P1 C1 106.6(4) . . ?
O1 P1 C1 107.1(4) . . ?
O6 P2 O4 113.3(6) . . ?
O6 P2 O5 118.1(6) . . ?
O4 P2 O5 104.3(4) . . ?
O6 P2 C10 106.7(7) . . ?
O4 P2 C10 107.0(5) . . ?
O5 P2 C10 106.8(5) . . ?
O9 P3 O8 109.7(5) . . ?
O9 P3 O7 111.8(5) . . ?
O8 P3 O7 115.2(4) . . ?
O9 P3 C19 111.8(5) . . ?
O8 P3 C19 103.4(4) . . ?
O7 P3 C19 104.5(4) . . ?
N1 C1 P1 116.5(6) . . ?
N1 C1 H1A 108.2 . . ?
P1 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
P1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C4 C2 N1 114.1(6) . . ?
C4 C2 C3 115.4(9) . . ?
N1 C2 C3 108.1(8) . . ?
C4 C2 H2 106.2 . . ?
N1 C2 H2 106.2 . . ?
C3 C2 H2 106.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C2 119.5(6) . . ?
C9 C4 C2 120.5(6) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
N2 C10 P2 115.5(8) . . ?
N2 C10 H10A 108.4 . . ?
P2 C10 H10A 108.4 . . ?
N2 C10 H10B 108.4 . . ?
P2 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C13 112.1(12) . . ?
C12 C11 N2 111.8(10) . . ?
C13 C11 N2 113.0(9) . . ?
C12 C11 H11 106.5 . . ?
C13 C11 H11 106.5 . . ?
N2 C11 H11 106.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C11 120.2(5) . . ?
C18 C13 C11 119.8(5) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
N3 C19 P3 113.0(6) . . ?
N3 C19 H19A 109.0 . . ?
P3 C19 H19A 109.0 . . ?
N3 C19 H19B 109.0 . . ?
P3 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C1 N1 C2 112.6(7) . . ?
C1 N1 H1C 109.1 . . ?
C2 N1 H1C 109.1 . . ?
C1 N1 H1D 109.1 . . ?
C2 N1 H1D 109.1 . . ?
H1C N1 H1D 107.8 . . ?
C10 N2 C11 118.1(9) . . ?
C10 N2 H2A 107.8 . . ?
C11 N2 H2A 107.8 . . ?
C10 N2 H2B 107.8 . . ?
C11 N2 H2B 107.8 . . ?
H2A N2 H2B 107.1 . . ?
P1 O1 Dy1 99.5(3) . . ?
P1 O2 Dy1 147.5(4) . 6_554 ?
P1 O2 Dy1 96.8(3) . . ?
Dy1 O2 Dy1 113.5(3) 6_554 . ?
P2 O4 Dy1 105.1(3) . . ?
P2 O5 Dy1 157.1(5) . 5 ?
P2 O5 Dy1 93.0(3) . . ?
Dy1 O5 Dy1 109.0(2) 5 . ?
P3 O7 Dy1 131.1(5) . . ?
P3 O8 Dy1 138.5(4) . 5 ?
H1WA O1W H1WB 109.4 . . ?
C21 N3 C19 122.9(7) . . ?
C21 N3 H3D 106.6 . . ?
C19 N3 H3D 106.6 . . ?
C21 N3 H3E 106.6 . . ?
C19 N3 H3E 106.6 . . ?
H3D N3 H3E 106.6 . . ?
C23 C21 N3 118.5(5) . . ?
C23 C21 C22 114.6(7) . . ?
N3 C21 C22 112.9(7) . . ?
C23 C21 H21 102.7 . . ?
N3 C21 H21 102.7 . . ?
C22 C21 H21 102.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 120.0 . . ?
C24 C23 C21 120.5(5) . . ?
C25 C23 C21 119.5(5) . . ?
C26 C24 C23 120.0 . . ?
C26 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C26 C27 120.0 . . ?
C24 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C25 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C25 C28 H28A 120.0 . . ?
C28 C25 C23 120.0 . . ?
C28 C25 H25A 120.0 . . ?
C23 C25 H25A 120.0 . . ?

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
O3 P1 C1 N1 176.7(7) . . . . ?
O2 P1 C1 N1 -59.4(8) . . . . ?
O1 P1 C1 N1 52.8(8) . . . . ?
N1 C2 C4 C5 -114.0(8) . . . . ?
C3 C2 C4 C5 120.0(9) . . . . ?
N1 C2 C4 C9 65.5(9) . . . . ?
C3 C2 C4 C9 -60.5(9) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C2 C4 C5 C6 179.5(6) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C2 C4 C9 C8 -179.5(6) . . . . ?
O6 P2 C10 N2 166.5(9) . . . . ?
O4 P2 C10 N2 -72.0(9) . . . . ?
O5 P2 C10 N2 39.3(10) . . . . ?
C12 C11 C13 C14 104.0(12) . . . . ?
N2 C11 C13 C14 -128.6(9) . . . . ?
C12 C11 C13 C18 -76.2(13) . . . . ?
N2 C11 C13 C18 51.2(12) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C11 C13 C14 C15 179.8(9) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C11 C13 C18 C17 -179.8(9) . . . . ?
O9 P3 C19 N3 170.0(7) . . . . ?
O8 P3 C19 N3 52.0(8) . . . . ?
O7 P3 C19 N3 -68.9(8) . . . . ?
P1 C1 N1 C2 176.4(7) . . . . ?
C4 C2 N1 C1 46.0(11) . . . . ?
C3 C2 N1 C1 175.7(9) . . . . ?
P2 C10 N2 C11 162.5(8) . . . . ?
C12 C11 N2 C10 171.6(12) . . . . ?
C13 C11 N2 C10 44.0(13) . . . . ?
O3 P1 O1 Dy1 131.7(4) . . . . ?
O2 P1 O1 Dy1 0.4(3) . . . . ?
C1 P1 O1 Dy1 -112.7(4) . . . . ?
O3 P1 O2 Dy1 27.5(8) . . . 6_554 ?
O1 P1 O2 Dy1 158.7(5) . . . 6_554 ?
C1 P1 O2 Dy1 -87.8(6) . . . 6_554 ?
O3 P1 O2 Dy1 -131.6(4) . . . . ?
O1 P1 O2 Dy1 -0.4(3) . . . . ?
C1 P1 O2 Dy1 113.1(3) . . . . ?
O6 P2 O4 Dy1 -131.9(6) . . . . ?
O5 P2 O4 Dy1 -2.2(6) . . . . ?
C10 P2 O4 Dy1 110.8(5) . . . . ?
O6 P2 O5 Dy1 -67.2(16) . . . 5 ?
O4 P2 O5 Dy1 166.1(13) . . . 5 ?
C10 P2 O5 Dy1 52.9(15) . . . 5 ?
O6 P2 O5 Dy1 128.6(7) . . . . ?
O4 P2 O5 Dy1 1.9(5) . . . . ?
C10 P2 O5 Dy1 -111.3(5) . . . . ?
O9 P3 O7 Dy1 -76.0(7) . . . . ?
O8 P3 O7 Dy1 50.1(7) . . . . ?
C19 P3 O7 Dy1 162.8(5) . . . . ?
O9 P3 O8 Dy1 120.3(7) . . . 5 ?
O7 P3 O8 Dy1 -6.9(8) . . . 5 ?
C19 P3 O8 Dy1 -120.3(6) . . . 5 ?
P3 C19 N3 C21 159.5(8) . . . . ?
C19 N3 C21 C23 43.8(13) . . . . ?
C19 N3 C21 C22 -178.3(10) . . . . ?
N3 C21 C23 C24 -100.0(10) . . . . ?
C22 C21 C23 C24 122.7(10) . . . . ?
N3 C21 C23 C25 81.3(11) . . . . ?
C22 C21 C23 C25 -56.0(11) . . . . ?
C25 C23 C24 C26 0.0 . . . . ?
C21 C23 C24 C26 -178.8(6) . . . . ?
C23 C24 C26 C27 0.0 . . . . ?
C24 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C25 0.0 . . . . ?
C27 C28 C25 C23 0.0 . . . . ?
C24 C23 C25 C28 0.0 . . . . ?
C21 C23 C25 C28 178.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C22 H22C O9 0.96 2.67 3.388(16) 132.1 5
C21 H21 O1W 0.98 2.39 3.00(2) 119.9 .
N3 H3D O9 0.97 1.86 2.817(13) 167.3 5
N3 H3E O1W 0.97 2.13 2.84(2) 128.7 .
O1W H1WB O7 0.85 2.39 3.037(19) 133.6 .
O1W H1WA O6 0.85 1.98 2.82(3) 167.9 .
N2 H2B O4 0.97 1.77 2.720(11) 166.8 5
N2 H2A O1 0.97 1.82 2.770(11) 166.2 .
N1 H1D O3 0.97 1.71 2.675(11) 171.7 5
N1 H1C O9 0.97 2.10 3.033(13) 160.0 6_554
N1 H1C O8 0.97 2.56 3.342(12) 138.1 6_554
C3 H3A O3 0.96 2.62 3.319(14) 130.1 5

_refine_diff_density_max         4.622
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.201

_shelxl_version_number           2013-4



