# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_K1649
_database_code_depnum_ccdc_archive 'CCDC 2353555'
loop_
_audit_author_name
_audit_author_address
'Jeffrey S. Ovens'
;Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa
Canada
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C44 H60 Dy2 N4 O12'
_chemical_formula_moiety         'C44 H60 Dy2 N4 O12'
_chemical_formula_weight         1161.96
#=============================================================
# 6. CRYSTAL DATA

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

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

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

#------------------------------------------------
_cell_length_a                   9.2504(9)
_cell_length_b                   10.1281(10)
_cell_length_c                   14.0753(14)
_cell_angle_alpha                91.315(2)
_cell_angle_beta                 102.365(2)
_cell_angle_gamma                108.821(2)
_cell_volume                     1213.2(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7970
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.023
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_max          0.135

_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             580
_exptl_absorpt_coefficient_mu    3.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      200(2)
_diffrn_reflns_number            18083
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.488
_diffrn_reflns_theta_max         28.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000


#==========================================================================
# 8. REFINEMENT DATA

_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.
;

_reflns_number_total             6067
_reflns_number_gt                4906
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6067
_refine_ls_number_parameters     337
_refine_ls_number_restraints     227
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0582
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
Dy Dy -0.1892 4.4098 '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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.34904(2) 0.71226(2) 0.64189(2) 0.02660(6) Uani 1 1 d . . . . .
O1 O 0.2452(3) 0.8110(3) 0.50901(19) 0.0373(6) Uani 1 1 d . . . . .
O2 O 0.5269(3) 0.7579(3) 0.54551(18) 0.0318(6) Uani 1 1 d . . . . .
O3 O 0.2580(3) 0.6242(3) 0.77733(18) 0.0366(6) Uani 1 1 d . . . . .
O4 O 0.4527(3) 0.5345(3) 0.68519(17) 0.0330(6) Uani 1 1 d . . . . .
O5 O 0.5821(3) 0.8299(3) 0.75436(18) 0.0403(7) Uani 1 1 d . . . . .
O6 O 0.3080(3) 0.8975(3) 0.71723(19) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.0457(3) 0.6226(3) 0.6050(2) 0.0281(7) Uani 1 1 d . . . . .
N2 N -0.1985(3) 0.4890(3) 0.4994(2) 0.0284(7) Uani 1 1 d . . . . .
C1 C -0.0413(4) 0.5308(4) 0.5290(2) 0.0237(7) Uani 1 1 d . . . . .
C2 C -0.0308(4) 0.6772(4) 0.6565(3) 0.0334(9) Uani 1 1 d . . . . .
H2 H 0.027987 0.742433 0.711885 0.040 Uiso 1 1 calc R U . . .
C3 C -0.1906(4) 0.6425(4) 0.6323(3) 0.0376(9) Uani 1 1 d . . . . .
H3 H -0.243470 0.683329 0.668837 0.045 Uiso 1 1 calc R U . . .
C4 C -0.2713(4) 0.5456(4) 0.5526(3) 0.0351(9) Uani 1 1 d . . . . .
H4 H -0.382680 0.518134 0.534675 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1603(5) 0.8838(5) 0.3543(3) 0.0484(11) Uani 1 1 d D U . . .
H6A H 0.213093 0.963758 0.320594 0.058 Uiso 0.75(3) 1 calc R U P A 1
H6B H 0.089501 0.912567 0.387479 0.058 Uiso 0.75(3) 1 calc R U P A 1
H6C H 0.134969 0.962313 0.381640 0.058 Uiso 0.25(3) 1 calc R U P A 2
H6D H 0.202059 0.913264 0.296121 0.058 Uiso 0.25(3) 1 calc R U P A 2
C7 C 0.2828(5) 0.8495(4) 0.4298(3) 0.0327(9) Uani 1 1 d . . . . .
C8 C 0.4251(5) 0.8571(4) 0.4083(3) 0.0360(9) Uani 1 1 d . . . . .
H8 H 0.444568 0.893293 0.348852 0.043 Uiso 1 1 calc R U . . .
C9 C 0.5408(5) 0.8159(4) 0.4669(3) 0.0333(9) Uani 1 1 d . . . . .
C10 C 0.6925(5) 0.8348(4) 0.4357(3) 0.0466(11) Uani 1 1 d . . . . .
H10A H 0.685009 0.747689 0.400076 0.070 Uiso 1 1 calc R U . . .
H10B H 0.779974 0.858218 0.493624 0.070 Uiso 1 1 calc R U . . .
H10C H 0.710758 0.910873 0.393161 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3000(5) 0.5529(4) 0.8438(3) 0.0371(8) Uani 1 1 d D U . . .
C14 C 0.4097(5) 0.4874(4) 0.8425(3) 0.0403(9) Uani 1 1 d D . . . .
H14 H 0.439045 0.443408 0.898832 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4810(4) 0.4807(4) 0.7652(3) 0.0321(7) Uani 1 1 d . . . . .
C16 C 0.6016(5) 0.4079(5) 0.7773(3) 0.0469(10) Uani 1 1 d . . . . .
H16A H 0.600172 0.366376 0.713359 0.070 Uiso 1 1 calc R U . . .
H16B H 0.577004 0.333937 0.820892 0.070 Uiso 1 1 calc R U . . .
H16C H 0.706105 0.476019 0.805439 0.070 Uiso 1 1 calc R U . . .
C19 C 0.6180(5) 0.9139(4) 0.8306(3) 0.0419(9) Uani 1 1 d D U . . .
C20 C 0.5196(6) 0.9814(4) 0.8553(3) 0.0506(10) Uani 1 1 d D . . . .
H20 H 0.555756 1.038978 0.915632 0.061 Uiso 1 1 calc R U . . .
C21 C 0.3733(6) 0.9713(4) 0.7988(3) 0.0442(9) Uani 1 1 d . . . . .
C22 C 0.2801(7) 1.0553(5) 0.8324(4) 0.0722(16) Uani 1 1 d . . . . .
H22A H 0.273225 1.127381 0.788051 0.108 Uiso 1 1 calc R U . . .
H22B H 0.332987 1.100067 0.898790 0.108 Uiso 1 1 calc R U . . .
H22C H 0.174123 0.992456 0.831884 0.108 Uiso 1 1 calc R U . . .
C5A C 0.0636(16) 0.7597(10) 0.2791(11) 0.084(4) Uani 0.75(3) 1 d D U P A 1
H5AA H 0.130784 0.739402 0.239663 0.126 Uiso 0.75(3) 1 calc R U P A 1
H5AB H -0.022215 0.782127 0.236456 0.126 Uiso 0.75(3) 1 calc R U P A 1
H5AC H 0.019985 0.677560 0.312555 0.126 Uiso 0.75(3) 1 calc R U P A 1
C11A C 0.122(4) 0.630(4) 0.9299(19) 0.069(4) Uani 0.31(3) 1 d D U P B 1
H11A H 0.029921 0.568810 0.881581 0.104 Uiso 0.31(3) 1 calc R U P B 1
H11B H 0.154729 0.724046 0.907926 0.104 Uiso 0.31(3) 1 calc R U P B 1
H11C H 0.094027 0.635664 0.992941 0.104 Uiso 0.31(3) 1 calc R U P B 1
C12A C 0.254(3) 0.571(3) 0.9409(13) 0.055(4) Uani 0.31(3) 1 d D U P B 1
H12A H 0.222795 0.479067 0.967300 0.065 Uiso 0.31(3) 1 calc R U P B 1
H12B H 0.347362 0.634661 0.988592 0.065 Uiso 0.31(3) 1 calc R U P B 1
C17A C 0.851(4) 0.844(4) 0.894(4) 0.078(8) Uani 0.26(4) 1 d D U P C 1
H17A H 0.825598 0.797158 0.828256 0.117 Uiso 0.26(4) 1 calc R U P C 1
H17B H 0.806407 0.775715 0.937740 0.117 Uiso 0.26(4) 1 calc R U P C 1
H17C H 0.965300 0.882629 0.918628 0.117 Uiso 0.26(4) 1 calc R U P C 1
C18A C 0.784(2) 0.958(3) 0.892(3) 0.055(5) Uani 0.26(4) 1 d D U P C 1
H18A H 0.850635 1.039630 0.866100 0.066 Uiso 0.26(4) 1 calc R U P C 1
H18B H 0.784542 0.988318 0.959991 0.066 Uiso 0.26(4) 1 calc R U P C 1
C5B C 0.013(3) 0.756(3) 0.325(3) 0.082(8) Uani 0.25(3) 1 d D U P A 2
H5BA H -0.071478 0.783353 0.285031 0.123 Uiso 0.25(3) 1 calc R U P A 2
H5BB H -0.017819 0.718420 0.383595 0.123 Uiso 0.25(3) 1 calc R U P A 2
H5BC H 0.034112 0.685152 0.286875 0.123 Uiso 0.25(3) 1 calc R U P A 2
C11B C 0.186(2) 0.6633(12) 0.9580(11) 0.072(4) Uani 0.69(3) 1 d D U P B 2
H11D H 0.120943 0.692384 0.903915 0.108 Uiso 0.69(3) 1 calc R U P B 2
H11E H 0.288777 0.737500 0.979378 0.108 Uiso 0.69(3) 1 calc R U P B 2
H11F H 0.134573 0.646396 1.012601 0.108 Uiso 0.69(3) 1 calc R U P B 2
C12B C 0.2095(14) 0.5291(11) 0.9239(8) 0.048(2) Uani 0.69(3) 1 d D U P B 2
H12C H 0.267596 0.495300 0.980130 0.057 Uiso 0.69(3) 1 calc R U P B 2
H12D H 0.105682 0.455768 0.899081 0.057 Uiso 0.69(3) 1 calc R U P B 2
C17B C 0.8043(19) 0.8060(15) 0.9261(10) 0.072(3) Uani 0.74(4) 1 d D U P C 2
H17D H 0.788032 0.743514 0.867712 0.108 Uiso 0.74(4) 1 calc R U P C 2
H17E H 0.731589 0.758931 0.965956 0.108 Uiso 0.74(4) 1 calc R U P C 2
H17F H 0.912662 0.829292 0.964321 0.108 Uiso 0.74(4) 1 calc R U P C 2
C18B C 0.7751(11) 0.9354(15) 0.8966(11) 0.061(3) Uani 0.74(4) 1 d D U P C 2
H18C H 0.857280 0.987401 0.863381 0.073 Uiso 0.74(4) 1 calc R U P C 2
H18D H 0.785886 0.994922 0.956299 0.073 Uiso 0.74(4) 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 O2 2.292(2) . ?
Dy1 O6 2.308(3) . ?
Dy1 O1 2.315(3) . ?
Dy1 O5 2.317(2) . ?
Dy1 O3 2.328(2) . ?
Dy1 O4 2.334(3) . ?
Dy1 N1 2.585(3) . ?
Dy1 N2 2.617(3) 2_566 ?
O1 C7 1.270(4) . ?
O2 C9 1.275(4) . ?
O3 C13 1.266(4) . ?
O4 C15 1.277(4) . ?
O5 C19 1.268(4) . ?
O6 C21 1.271(5) . ?
N1 C1 1.326(4) . ?
N1 C2 1.336(4) . ?
N2 C4 1.337(4) . ?
N2 C1 1.343(4) . ?
C1 C1 1.480(6) 2_566 ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C5B 1.512(16) . ?
C6 C7 1.514(6) . ?
C6 C5A 1.519(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 C8 1.392(5) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.515(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 C14 1.382(5) . ?
C13 C12B 1.523(7) . ?
C13 C12A 1.538(12) . ?
C14 C15 1.399(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.508(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 C20 1.394(6) . ?
C19 C18B 1.494(8) . ?
C19 C18A 1.510(15) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.523(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C11A C12A 1.512(15) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C17A C18A 1.479(15) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C5B H5BA 0.9800 . ?
C5B H5BB 0.9800 . ?
C5B H5BC 0.9800 . ?
C11B C12B 1.525(10) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C17B C18B 1.473(10) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18C 0.9900 . ?
C18B H18D 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
O2 Dy1 O6 119.08(9) . . ?
O2 Dy1 O1 74.00(9) . . ?
O6 Dy1 O1 78.29(9) . . ?
O2 Dy1 O5 78.20(9) . . ?
O6 Dy1 O5 73.97(10) . . ?
O1 Dy1 O5 123.54(10) . . ?
O2 Dy1 O3 152.86(9) . . ?
O6 Dy1 O3 75.41(9) . . ?
O1 Dy1 O3 133.08(9) . . ?
O5 Dy1 O3 85.01(9) . . ?
O2 Dy1 O4 82.13(9) . . ?
O6 Dy1 O4 138.69(9) . . ?
O1 Dy1 O4 142.95(9) . . ?
O5 Dy1 O4 77.02(9) . . ?
O3 Dy1 O4 73.34(9) . . ?
O2 Dy1 N1 133.61(9) . . ?
O6 Dy1 N1 79.97(9) . . ?
O1 Dy1 N1 69.18(9) . . ?
O5 Dy1 N1 146.72(9) . . ?
O3 Dy1 N1 68.46(9) . . ?
O4 Dy1 N1 112.00(9) . . ?
O2 Dy1 N2 80.32(9) . 2_566 ?
O6 Dy1 N2 138.47(10) . 2_566 ?
O1 Dy1 N2 72.44(9) . 2_566 ?
O5 Dy1 N2 147.39(9) . 2_566 ?
O3 Dy1 N2 104.22(9) . 2_566 ?
O4 Dy1 N2 75.97(9) . 2_566 ?
N1 Dy1 N2 62.51(9) . 2_566 ?
C7 O1 Dy1 135.6(2) . . ?
C9 O2 Dy1 136.2(2) . . ?
C13 O3 Dy1 134.8(2) . . ?
C15 O4 Dy1 132.9(2) . . ?
C19 O5 Dy1 134.0(3) . . ?
C21 O6 Dy1 133.1(3) . . ?
C1 N1 C2 116.8(3) . . ?
C1 N1 Dy1 121.9(2) . . ?
C2 N1 Dy1 121.0(2) . . ?
C4 N2 C1 116.0(3) . . ?
C4 N2 Dy1 123.0(2) . 2_566 ?
C1 N2 Dy1 120.6(2) . 2_566 ?
N1 C1 N2 125.7(3) . . ?
N1 C1 C1 117.6(4) . 2_566 ?
N2 C1 C1 116.8(4) . 2_566 ?
N1 C2 C3 122.3(3) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C2 C3 C4 116.9(3) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
N2 C4 C3 122.3(3) . . ?
N2 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C5B C6 C7 109.8(12) . . ?
C7 C6 C5A 111.9(5) . . ?
C7 C6 H6A 109.2 . . ?
C5A C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5A C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C5B C6 H6C 109.7 . . ?
C7 C6 H6C 109.7 . . ?
C5B C6 H6D 109.7 . . ?
C7 C6 H6D 109.7 . . ?
H6C C6 H6D 108.2 . . ?
O1 C7 C8 124.2(4) . . ?
O1 C7 C6 116.5(4) . . ?
C8 C7 C6 119.3(4) . . ?
C9 C8 C7 125.0(4) . . ?
C9 C8 H8 117.5 . . ?
C7 C8 H8 117.5 . . ?
O2 C9 C8 124.3(3) . . ?
O2 C9 C10 116.5(4) . . ?
C8 C9 C10 119.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O3 C13 C14 124.4(3) . . ?
O3 C13 C12B 115.7(5) . . ?
C14 C13 C12B 119.6(5) . . ?
O3 C13 C12A 115.8(9) . . ?
C14 C13 C12A 118.1(8) . . ?
C13 C14 C15 125.4(4) . . ?
C13 C14 H14 117.3 . . ?
C15 C14 H14 117.3 . . ?
O4 C15 C14 124.2(4) . . ?
O4 C15 C16 117.4(3) . . ?
C14 C15 C16 118.4(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C19 C20 124.1(4) . . ?
O5 C19 C18B 115.6(6) . . ?
C20 C19 C18B 120.3(6) . . ?
O5 C19 C18A 118.5(13) . . ?
C20 C19 C18A 117.0(12) . . ?
C21 C20 C19 125.2(4) . . ?
C21 C20 H20 117.4 . . ?
C19 C20 H20 117.4 . . ?
O6 C21 C20 125.0(4) . . ?
O6 C21 C22 115.1(4) . . ?
C20 C21 C22 119.9(4) . . ?
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 . . ?
C6 C5A H5AA 109.5 . . ?
C6 C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C6 C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C12A C11A H11A 109.5 . . ?
C12A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C12A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C11A C12A C13 112.7(14) . . ?
C11A C12A H12A 109.0 . . ?
C13 C12A H12A 109.0 . . ?
C11A C12A H12B 109.0 . . ?
C13 C12A H12B 109.0 . . ?
H12A C12A H12B 107.8 . . ?
C18A C17A H17A 109.5 . . ?
C18A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C18A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C17A C18A C19 112.0(16) . . ?
C17A C18A H18A 109.2 . . ?
C19 C18A H18A 109.2 . . ?
C17A C18A H18B 109.2 . . ?
C19 C18A H18B 109.2 . . ?
H18A C18A H18B 107.9 . . ?
C6 C5B H5BA 109.5 . . ?
C6 C5B H5BB 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
C6 C5B H5BC 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C12B C11B H11D 109.5 . . ?
C12B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C12B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C13 C12B C11B 111.4(7) . . ?
C13 C12B H12C 109.3 . . ?
C11B C12B H12C 109.3 . . ?
C13 C12B H12D 109.3 . . ?
C11B C12B H12D 109.3 . . ?
H12C C12B H12D 108.0 . . ?
C18B C17B H17D 109.5 . . ?
C18B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C18B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C17B C18B C19 115.0(7) . . ?
C17B C18B H18C 108.5 . . ?
C19 C18B H18C 108.5 . . ?
C17B C18B H18D 108.5 . . ?
C19 C18B H18D 108.5 . . ?
H18C C18B H18D 107.5 . . ?

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
C2 N1 C1 N2 0.3(5) . . . . ?
Dy1 N1 C1 N2 -173.4(3) . . . . ?
C2 N1 C1 C1 -180.0(4) . . . 2_566 ?
Dy1 N1 C1 C1 6.3(5) . . . 2_566 ?
C4 N2 C1 N1 -0.3(5) . . . . ?
Dy1 N2 C1 N1 -173.8(3) 2_566 . . . ?
C4 N2 C1 C1 180.0(4) . . . 2_566 ?
Dy1 N2 C1 C1 6.6(5) 2_566 . . 2_566 ?
C1 N1 C2 C3 -0.8(6) . . . . ?
Dy1 N1 C2 C3 173.0(3) . . . . ?
N1 C2 C3 C4 1.2(6) . . . . ?
C1 N2 C4 C3 0.7(6) . . . . ?
Dy1 N2 C4 C3 174.0(3) 2_566 . . . ?
C2 C3 C4 N2 -1.1(6) . . . . ?
Dy1 O1 C7 C8 -9.5(6) . . . . ?
Dy1 O1 C7 C6 168.4(3) . . . . ?
C5B C6 C7 O1 -60(2) . . . . ?
C5A C6 C7 O1 -95.5(10) . . . . ?
C5B C6 C7 C8 118(2) . . . . ?
C5A C6 C7 C8 82.5(10) . . . . ?
O1 C7 C8 C9 4.2(6) . . . . ?
C6 C7 C8 C9 -173.6(4) . . . . ?
Dy1 O2 C9 C8 -8.4(6) . . . . ?
Dy1 O2 C9 C10 173.9(2) . . . . ?
C7 C8 C9 O2 4.4(6) . . . . ?
C7 C8 C9 C10 -178.0(4) . . . . ?
Dy1 O3 C13 C14 -10.7(6) . . . . ?
Dy1 O3 C13 C12B 175.3(6) . . . . ?
Dy1 O3 C13 C12A 154.4(14) . . . . ?
O3 C13 C14 C15 -5.3(7) . . . . ?
C12B C13 C14 C15 168.5(7) . . . . ?
C12A C13 C14 C15 -170.1(15) . . . . ?
Dy1 O4 C15 C14 21.4(5) . . . . ?
Dy1 O4 C15 C16 -157.4(3) . . . . ?
C13 C14 C15 O4 -0.2(7) . . . . ?
C13 C14 C15 C16 178.5(4) . . . . ?
Dy1 O5 C19 C20 -14.4(6) . . . . ?
Dy1 O5 C19 C18B 164.1(8) . . . . ?
Dy1 O5 C19 C18A 173.6(18) . . . . ?
O5 C19 C20 C21 -2.9(7) . . . . ?
C18B C19 C20 C21 178.7(9) . . . . ?
C18A C19 C20 C21 169.3(19) . . . . ?
Dy1 O6 C21 C20 18.2(6) . . . . ?
Dy1 O6 C21 C22 -163.2(3) . . . . ?
C19 C20 C21 O6 0.9(7) . . . . ?
C19 C20 C21 C22 -177.6(4) . . . . ?
O3 C13 C12A C11A 20(4) . . . . ?
C14 C13 C12A C11A -174(3) . . . . ?
O5 C19 C18A C17A -35(4) . . . . ?
C20 C19 C18A C17A 152(3) . . . . ?
O3 C13 C12B C11B -44.2(17) . . . . ?
C14 C13 C12B C11B 141.5(12) . . . . ?
O5 C19 C18B C17B -52.8(14) . . . . ?
C20 C19 C18B C17B 125.8(11) . . . . ?

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
_geom_hbond_publ_flag
C2 H2 O6 0.95 2.54 3.127(4) 120.0 . yes
C10 H10C O6 0.98 2.54 3.501(5) 166.6 2_676 yes

_refine_diff_density_max         1.730
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_K1648
_database_code_depnum_ccdc_archive 'CCDC 2353556'
loop_
_audit_author_name
_audit_author_address
'Jeffrey S. Ovens'
;Department of Chemistry and Biomolecular Sciences, University of Ottawa, Ottawa
Canada
;
_audit_update_record             
;
2024-05-06 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_name_systematic        
; 
;

_chemical_formula_sum            'C50 H72 Dy2 N4 O12'
_chemical_formula_moiety         'C50 H72 Dy2 N4 O12'
_chemical_formula_weight         1246.11
#=============================================================
# 6. CRYSTAL DATA

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

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

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

#------------------------------------------------
_cell_length_a                   9.3079(6)
_cell_length_b                   11.8110(8)
_cell_length_c                   13.0703(9)
_cell_angle_alpha                69.9700(10)
_cell_angle_beta                 84.764(2)
_cell_angle_gamma                80.764(2)
_cell_volume                     1331.46(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5407
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      26.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.02
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_max          0.059

_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'ω and φ scans'
_diffrn_ambient_temperature      200(2)
_diffrn_reflns_number            16998
_diffrn_reflns_av_unetI/netI     0.1096
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.660
_diffrn_reflns_theta_max         26.405
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000


#==========================================================================
# 8. REFINEMENT DATA

_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.
;

_reflns_number_total             5442
_reflns_number_gt                3946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_special_details          none

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5442
_refine_ls_number_parameters     364
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²] where P=(Fo²+2Fc²)/3'

#---------------------------------------------------------


#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    
; 
 SHELXT 2014/5 (Sheldrick, 2014)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_shelx_SHELXL_version_number     2018/3

#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom

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'
Dy Dy -0.1892 4.4098 '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'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

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 0.28712(3) 0.58916(3) 0.77927(2) 0.02505(9) Uani 1 1 d . . . . .
O1 O 0.4160(4) 0.3948(3) 0.8142(3) 0.0310(10) Uani 1 1 d . . . . .
O2 O 0.1181(4) 0.4565(3) 0.8180(3) 0.0331(10) Uani 1 1 d . . . . .
O3 O 0.4277(4) 0.6078(3) 0.6211(3) 0.0313(10) Uani 1 1 d . . . . .
O4 O 0.1288(4) 0.6813(4) 0.6420(3) 0.0385(11) Uani 1 1 d . . . . .
O5 O 0.3578(4) 0.7789(3) 0.7396(3) 0.0345(10) Uani 1 1 d . . . . .
O6 O 0.1090(4) 0.6993(3) 0.8571(3) 0.0323(10) Uani 1 1 d . . . . .
N1 N 0.5370(5) 0.5749(4) 0.8579(3) 0.0226(11) Uani 1 1 d . . . . .
N2 N 0.6895(5) 0.5069(4) 1.0098(3) 0.0245(11) Uani 1 1 d . . . . .
C1 C 0.5621(6) 0.5224(5) 0.9632(4) 0.0220(13) Uani 1 1 d . . . . .
C2 C 0.6522(6) 0.6151(5) 0.7930(4) 0.0295(15) Uani 1 1 d . . . . .
H2 H 0.639261 0.653965 0.717086 0.035 Uiso 1 1 calc R U . . .
C3 C 0.7875(6) 0.6020(5) 0.8327(5) 0.0326(15) Uani 1 1 d . . . . .
H3 H 0.868140 0.629479 0.785713 0.039 Uiso 1 1 calc R U . . .
C4 C 0.8017(6) 0.5478(5) 0.9425(5) 0.0313(15) Uani 1 1 d . . . . .
H4 H 0.893889 0.538838 0.972251 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5848(8) 0.1901(7) 0.9734(6) 0.073(3) Uani 1 1 d . . . . .
H5A H 0.666925 0.124405 0.992107 0.110 Uiso 1 1 calc R U . . .
H5B H 0.514737 0.179412 1.035519 0.110 Uiso 1 1 calc R U . . .
H5C H 0.620436 0.268636 0.955581 0.110 Uiso 1 1 calc R U . . .
C6 C 0.5113(7) 0.1870(5) 0.8761(5) 0.0411(17) Uani 1 1 d . . . . .
H6A H 0.583122 0.194966 0.814197 0.049 Uiso 1 1 calc R U . . .
H6AB H 0.475363 0.107676 0.894258 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3852(7) 0.2884(6) 0.8429(4) 0.0316(15) Uani 1 1 d . . . . .
C8 C 0.2455(7) 0.2599(5) 0.8452(5) 0.0375(16) Uani 1 1 d . . . . .
H8 H 0.234808 0.177688 0.856888 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1205(6) 0.3447(6) 0.8313(5) 0.0334(14) Uani 1 1 d D . . . .
C12 C 0.6801(7) 0.6233(7) 0.4868(6) 0.067(2) Uani 1 1 d . . . . .
H12A H 0.752411 0.622441 0.427589 0.100 Uiso 1 1 calc R U . . .
H12B H 0.681798 0.540760 0.539408 0.100 Uiso 1 1 calc R U . . .
H12C H 0.703037 0.677690 0.523330 0.100 Uiso 1 1 calc R U . . .
C13 C 0.5326(7) 0.6671(6) 0.4413(5) 0.0430(18) Uani 1 1 d . . . . .
H13A H 0.514054 0.613745 0.401167 0.052 Uiso 1 1 calc R U . . .
H13B H 0.533753 0.749848 0.387679 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4058(7) 0.6718(5) 0.5224(5) 0.0318(15) Uani 1 1 d . . . . .
C15 C 0.2751(7) 0.7420(5) 0.4818(5) 0.0371(16) Uani 1 1 d . . . . .
H15 H 0.275879 0.794086 0.408060 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1439(7) 0.7411(5) 0.5417(5) 0.0344(16) Uani 1 1 d . . . . .
C17 C 0.0079(7) 0.8136(6) 0.4843(5) 0.0500(19) Uani 1 1 d . . . . .
H17A H 0.036020 0.881294 0.420007 0.060 Uiso 1 1 calc R U . . .
H17B H -0.040082 0.760581 0.457686 0.060 Uiso 1 1 calc R U . . .
C18 C -0.0995(7) 0.8652(6) 0.5555(5) 0.061(2) Uani 1 1 d . . . . .
H18A H -0.050137 0.910509 0.588730 0.091 Uiso 1 1 calc R U . . .
H18B H -0.139973 0.798783 0.612842 0.091 Uiso 1 1 calc R U . . .
H18C H -0.178362 0.920050 0.511281 0.091 Uiso 1 1 calc R U . . .
C20 C 0.3813(7) 0.9884(6) 0.6901(6) 0.0504(18) Uani 1 1 d D . . . .
H20A H 0.356866 1.028493 0.612649 0.060 Uiso 0.643(16) 1 calc R U P A 1
H20B H 0.349784 1.048344 0.727995 0.060 Uiso 0.643(16) 1 calc R U P A 1
H20C H 0.312685 1.062695 0.656250 0.060 Uiso 0.357(16) 1 calc R U P A 2
H20D H 0.428493 1.001245 0.749381 0.060 Uiso 0.357(16) 1 calc R U P A 2
C21 C 0.2954(7) 0.8819(5) 0.7394(5) 0.0325(14) Uani 1 1 d . . . . .
C22 C 0.1541(7) 0.9025(5) 0.7832(5) 0.0383(16) Uani 1 1 d . . . . .
H22 H 0.113835 0.984285 0.774636 0.046 Uiso 1 1 calc R U . . .
C23 C 0.0698(6) 0.8127(5) 0.8378(4) 0.0313(14) Uani 1 1 d D . . . .
C19A C 0.5429(11) 0.9554(11) 0.6961(15) 0.078(5) Uani 0.643(16) 1 d D U P A 1
H19A H 0.590118 1.025586 0.651543 0.116 Uiso 0.643(16) 1 calc R U P A 1
H19B H 0.573976 0.887310 0.668791 0.116 Uiso 0.643(16) 1 calc R U P A 1
H19C H 0.570461 0.931486 0.771985 0.116 Uiso 0.643(16) 1 calc R U P A 1
C11A C -0.104(2) 0.350(3) 0.738(2) 0.061(5) Uani 0.63(5) 1 d D U P B 1
H11A H -0.042233 0.324401 0.682458 0.091 Uiso 0.63(5) 1 calc R U P B 1
H11B H -0.120786 0.438658 0.715220 0.091 Uiso 0.63(5) 1 calc R U P B 1
H11C H -0.196947 0.318299 0.747029 0.091 Uiso 0.63(5) 1 calc R U P B 1
C10A C -0.0274(18) 0.299(3) 0.846(2) 0.043(4) Uani 0.63(5) 1 d D U P B 1
H10A H -0.013434 0.209186 0.870439 0.052 Uiso 0.63(5) 1 calc R U P B 1
H10B H -0.088204 0.325792 0.901622 0.052 Uiso 0.63(5) 1 calc R U P B 1
C24A C -0.0887(11) 0.8444(10) 0.8720(12) 0.046(3) Uani 0.77(2) 1 d D U P C 1
H24A H -0.151958 0.831466 0.821216 0.055 Uiso 0.77(2) 1 calc R U P C 1
H24B H -0.108172 0.786616 0.945432 0.055 Uiso 0.77(2) 1 calc R U P C 1
C25A C -0.1330(13) 0.9719(8) 0.8748(13) 0.061(4) Uani 0.77(2) 1 d D U P C 1
H25A H -0.124675 1.030419 0.801050 0.091 Uiso 0.77(2) 1 calc R U P C 1
H25B H -0.068971 0.987733 0.922505 0.091 Uiso 0.77(2) 1 calc R U P C 1
H25C H -0.233978 0.980524 0.902853 0.091 Uiso 0.77(2) 1 calc R U P C 1
C19B C 0.495(2) 0.9722(18) 0.6071(19) 0.055(6) Uani 0.357(16) 1 d D U P A 2
H19D H 0.448870 0.962330 0.546646 0.083 Uiso 0.357(16) 1 calc R U P A 2
H19E H 0.564477 0.899701 0.640049 0.083 Uiso 0.357(16) 1 calc R U P A 2
H19F H 0.545718 1.043850 0.579705 0.083 Uiso 0.357(16) 1 calc R U P A 2
C11B C -0.092(4) 0.391(4) 0.701(3) 0.053(6) Uani 0.37(5) 1 d D U P B 2
H11D H -0.067513 0.474026 0.679728 0.080 Uiso 0.37(5) 1 calc R U P B 2
H11E H -0.198297 0.393956 0.707861 0.080 Uiso 0.37(5) 1 calc R U P B 2
H11F H -0.053724 0.355511 0.644492 0.080 Uiso 0.37(5) 1 calc R U P B 2
C10B C -0.025(3) 0.314(4) 0.810(3) 0.046(5) Uani 0.37(5) 1 d D U P B 2
H10C H -0.095804 0.321149 0.869119 0.055 Uiso 0.37(5) 1 calc R U P B 2
H10D H -0.010611 0.227293 0.813679 0.055 Uiso 0.37(5) 1 calc R U P B 2
C24B C -0.061(3) 0.855(4) 0.900(3) 0.046(6) Uani 0.23(2) 1 d D U P C 2
H24C H -0.029295 0.898579 0.945097 0.055 Uiso 0.23(2) 1 calc R U P C 2
H24D H -0.104319 0.783957 0.949730 0.055 Uiso 0.23(2) 1 calc R U P C 2
C25B C -0.177(4) 0.940(4) 0.824(3) 0.064(9) Uani 0.23(2) 1 d D U P C 2
H25D H -0.137383 1.014369 0.778695 0.097 Uiso 0.23(2) 1 calc R U P C 2
H25E H -0.262314 0.961456 0.866630 0.097 Uiso 0.23(2) 1 calc R U P C 2
H25F H -0.205596 0.899198 0.776538 0.097 Uiso 0.23(2) 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 O4 2.282(4) . ?
Dy1 O2 2.300(4) . ?
Dy1 O3 2.307(3) . ?
Dy1 O5 2.311(4) . ?
Dy1 O6 2.320(4) . ?
Dy1 O1 2.327(4) . ?
Dy1 N1 2.585(4) . ?
Dy1 N2 2.612(4) 2_667 ?
O1 C7 1.256(6) . ?
O2 C9 1.268(6) . ?
O3 C14 1.268(6) . ?
O4 C16 1.265(6) . ?
O5 C21 1.260(6) . ?
O6 C23 1.272(6) . ?
N1 C1 1.327(6) . ?
N1 C2 1.348(6) . ?
N2 C1 1.340(6) . ?
N2 C4 1.342(6) . ?
C1 C1 1.479(10) 2_667 ?
C2 C3 1.371(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C5 C6 1.512(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.512(8) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.390(8) . ?
C8 C9 1.389(8) . ?
C8 H8 0.9500 . ?
C9 C10A 1.529(11) . ?
C9 C10B 1.532(14) . ?
C12 C13 1.488(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.520(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.393(8) . ?
C15 C16 1.389(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.512(8) . ?
C17 C18 1.503(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C19B 1.482(14) . ?
C20 C19A 1.494(11) . ?
C20 C21 1.520(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 C22 1.405(8) . ?
C22 C23 1.378(8) . ?
C22 H22 0.9500 . ?
C23 C24B 1.520(16) . ?
C23 C24A 1.527(9) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C11A C10A 1.519(12) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C24A C25A 1.509(12) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C11B C10B 1.534(14) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C24B C25B 1.524(17) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Dy1 O2 77.43(14) . . ?
O4 Dy1 O3 75.08(13) . . ?
O2 Dy1 O3 116.04(14) . . ?
O4 Dy1 O5 85.90(14) . . ?
O2 Dy1 O5 153.83(13) . . ?
O3 Dy1 O5 77.98(13) . . ?
O4 Dy1 O6 77.43(14) . . ?
O2 Dy1 O6 83.23(14) . . ?
O3 Dy1 O6 141.36(13) . . ?
O5 Dy1 O6 73.45(13) . . ?
O4 Dy1 O1 124.53(15) . . ?
O2 Dy1 O1 72.99(13) . . ?
O3 Dy1 O1 77.43(13) . . ?
O5 Dy1 O1 133.09(13) . . ?
O6 Dy1 O1 141.15(12) . . ?
O4 Dy1 N1 148.69(13) . . ?
O2 Dy1 N1 132.78(13) . . ?
O3 Dy1 N1 82.20(13) . . ?
O5 Dy1 N1 68.29(13) . . ?
O6 Dy1 N1 109.87(14) . . ?
O1 Dy1 N1 69.27(14) . . ?
O4 Dy1 N2 144.93(13) . 2_667 ?
O2 Dy1 N2 80.42(14) . 2_667 ?
O3 Dy1 N2 139.70(13) . 2_667 ?
O5 Dy1 N2 103.40(14) . 2_667 ?
O6 Dy1 N2 73.21(13) . 2_667 ?
O1 Dy1 N2 72.87(13) . 2_667 ?
N1 Dy1 N2 62.22(13) . 2_667 ?
C7 O1 Dy1 136.4(4) . . ?
C9 O2 Dy1 136.2(4) . . ?
C14 O3 Dy1 132.4(4) . . ?
C16 O4 Dy1 133.9(4) . . ?
C21 O5 Dy1 135.4(4) . . ?
C23 O6 Dy1 133.1(3) . . ?
C1 N1 C2 115.8(5) . . ?
C1 N1 Dy1 122.5(3) . . ?
C2 N1 Dy1 121.7(3) . . ?
C1 N2 C4 116.2(5) . . ?
C1 N2 Dy1 121.4(3) . 2_667 ?
C4 N2 Dy1 122.3(4) . 2_667 ?
N1 C1 N2 126.2(5) . . ?
N1 C1 C1 117.3(6) . 2_667 ?
N2 C1 C1 116.5(6) . 2_667 ?
N1 C2 C3 122.4(5) . . ?
N1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 117.2(5) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
N2 C4 C3 122.1(5) . . ?
N2 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C5 111.4(5) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6AB 109.3 . . ?
C5 C6 H6AB 109.3 . . ?
H6A C6 H6AB 108.0 . . ?
O1 C7 C8 124.3(6) . . ?
O1 C7 C6 116.2(6) . . ?
C8 C7 C6 119.5(6) . . ?
C9 C8 C7 123.8(6) . . ?
C9 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
O2 C9 C8 124.9(6) . . ?
O2 C9 C10A 116.4(13) . . ?
C8 C9 C10A 118.4(13) . . ?
O2 C9 C10B 114(2) . . ?
C8 C9 C10B 121(2) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C12 C13 C14 116.7(5) . . ?
C12 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
C12 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
O3 C14 C15 125.8(5) . . ?
O3 C14 C13 116.5(5) . . ?
C15 C14 C13 117.6(5) . . ?
C16 C15 C14 124.6(5) . . ?
C16 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
O4 C16 C15 124.4(5) . . ?
O4 C16 C17 116.8(5) . . ?
C15 C16 C17 118.8(5) . . ?
C18 C17 C16 113.5(5) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19B C20 C21 114.2(9) . . ?
C19A C20 C21 114.8(7) . . ?
C19A C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C19A C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C19B C20 H20C 108.7 . . ?
C21 C20 H20C 108.7 . . ?
C19B C20 H20D 108.7 . . ?
C21 C20 H20D 108.7 . . ?
H20C C20 H20D 107.6 . . ?
O5 C21 C22 123.9(6) . . ?
O5 C21 C20 117.0(5) . . ?
C22 C21 C20 119.0(6) . . ?
C23 C22 C21 124.6(6) . . ?
C23 C22 H22 117.7 . . ?
C21 C22 H22 117.7 . . ?
O6 C23 C22 125.1(5) . . ?
O6 C23 C24B 119.7(19) . . ?
C22 C23 C24B 114(2) . . ?
O6 C23 C24A 113.7(6) . . ?
C22 C23 C24A 121.0(7) . . ?
C20 C19A H19A 109.5 . . ?
C20 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C20 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C11A C10A C9 109.8(14) . . ?
C11A C10A H10A 109.7 . . ?
C9 C10A H10A 109.7 . . ?
C11A C10A H10B 109.7 . . ?
C9 C10A H10B 109.7 . . ?
H10A C10A H10B 108.2 . . ?
C25A C24A C23 116.3(10) . . ?
C25A C24A H24A 108.2 . . ?
C23 C24A H24A 108.2 . . ?
C25A C24A H24B 108.2 . . ?
C23 C24A H24B 108.2 . . ?
H24A C24A H24B 107.4 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C20 C19B H19D 109.5 . . ?
C20 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C20 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9 C10B C11B 116(2) . . ?
C9 C10B H10C 108.3 . . ?
C11B C10B H10C 108.3 . . ?
C9 C10B H10D 108.3 . . ?
C11B C10B H10D 108.3 . . ?
H10C C10B H10D 107.4 . . ?
C23 C24B C25B 112(2) . . ?
C23 C24B H24C 109.3 . . ?
C25B C24B H24C 109.3 . . ?
C23 C24B H24D 109.3 . . ?
C25B C24B H24D 109.3 . . ?
H24C C24B H24D 107.9 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?

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
C2 N1 C1 N2 0.5(8) . . . . ?
Dy1 N1 C1 N2 177.2(4) . . . . ?
C2 N1 C1 C1 179.7(6) . . . 2_667 ?
Dy1 N1 C1 C1 -3.6(8) . . . 2_667 ?
C4 N2 C1 N1 -0.7(8) . . . . ?
Dy1 N2 C1 N1 176.8(4) 2_667 . . . ?
C4 N2 C1 C1 -179.9(6) . . . 2_667 ?
Dy1 N2 C1 C1 -2.4(8) 2_667 . . 2_667 ?
C1 N1 C2 C3 0.5(8) . . . . ?
Dy1 N1 C2 C3 -176.2(4) . . . . ?
N1 C2 C3 C4 -1.2(9) . . . . ?
C1 N2 C4 C3 -0.1(8) . . . . ?
Dy1 N2 C4 C3 -177.6(4) 2_667 . . . ?
C2 C3 C4 N2 1.0(9) . . . . ?
Dy1 O1 C7 C8 11.6(9) . . . . ?
Dy1 O1 C7 C6 -168.6(4) . . . . ?
C5 C6 C7 O1 61.2(7) . . . . ?
C5 C6 C7 C8 -119.0(7) . . . . ?
O1 C7 C8 C9 -9.8(10) . . . . ?
C6 C7 C8 C9 170.5(6) . . . . ?
Dy1 O2 C9 C8 12.9(9) . . . . ?
Dy1 O2 C9 C10A -174.2(12) . . . . ?
Dy1 O2 C9 C10B -156.2(17) . . . . ?
C7 C8 C9 O2 -2.0(10) . . . . ?
C7 C8 C9 C10A -174.8(13) . . . . ?
C7 C8 C9 C10B 166.4(18) . . . . ?
Dy1 O3 C14 C15 -7.7(9) . . . . ?
Dy1 O3 C14 C13 174.7(4) . . . . ?
C12 C13 C14 O3 -19.4(9) . . . . ?
C12 C13 C14 C15 162.8(6) . . . . ?
O3 C14 C15 C16 -8.0(11) . . . . ?
C13 C14 C15 C16 169.6(6) . . . . ?
Dy1 O4 C16 C15 16.1(10) . . . . ?
Dy1 O4 C16 C17 -165.2(4) . . . . ?
C14 C15 C16 O4 4.0(11) . . . . ?
C14 C15 C16 C17 -174.7(6) . . . . ?
O4 C16 C17 C18 34.1(9) . . . . ?
C15 C16 C17 C18 -147.1(6) . . . . ?
Dy1 O5 C21 C22 10.2(10) . . . . ?
Dy1 O5 C21 C20 -170.9(4) . . . . ?
C19B C20 C21 O5 26.2(15) . . . . ?
C19A C20 C21 O5 -27.7(11) . . . . ?
C19B C20 C21 C22 -154.9(14) . . . . ?
C19A C20 C21 C22 151.2(10) . . . . ?
O5 C21 C22 C23 4.3(11) . . . . ?
C20 C21 C22 C23 -174.5(6) . . . . ?
Dy1 O6 C23 C22 -20.5(9) . . . . ?
Dy1 O6 C23 C24B 175.4(18) . . . . ?
Dy1 O6 C23 C24A 154.1(7) . . . . ?
C21 C22 C23 O6 1.0(10) . . . . ?
C21 C22 C23 C24B 165.9(16) . . . . ?
C21 C22 C23 C24A -173.3(9) . . . . ?
O2 C9 C10A C11A 71.0(19) . . . . ?
C8 C9 C10A C11A -115.5(15) . . . . ?
O6 C23 C24A C25A 166.9(13) . . . . ?
C22 C23 C24A C25A -18(2) . . . . ?
O2 C9 C10B C11B 52(3) . . . . ?
C8 C9 C10B C11B -118(3) . . . . ?
O6 C23 C24B C25B -123(4) . . . . ?
C22 C23 C24B C25B 71(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O3 0.95 2.65 3.236(7) 120.6 . yes

_refine_diff_density_max         2.124
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.168

