# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2225044'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Airea
Argentina
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H90 Co2 Dy2 N2 O18'
_chemical_formula_weight         1402.05

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'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.1479(5)
_cell_length_b                   14.3681(6)
_cell_length_c                   25.5601(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.754(3)
_cell_angle_gamma                90
_cell_volume                     5917.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6314
_cell_measurement_theta_min      3.8360
_cell_measurement_theta_max      28.9270

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_F_000             2840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    3.111
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            28678
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.713
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12689
_reflns_number_gt                8498
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0513P)²+43.2064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12689
_refine_ls_number_parameters     615
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.27843(2) 0.27961(3) 0.67905(2) 0.02711(11) Uani 1 1 d . . . . .
Dy2 Dy 0.51431(2) 0.27907(3) 0.62861(2) 0.02887(11) Uani 1 1 d . . . . .
Co1 Co 0.45341(6) 0.33806(8) 0.74416(4) 0.0278(2) Uani 1 1 d . . . . .
Co2 Co 0.34148(6) 0.20130(8) 0.56756(4) 0.0278(2) Uani 1 1 d . . . . .
O2 O 0.4242(3) 0.2346(4) 0.69844(19) 0.0280(12) Uani 1 1 d . . . . .
O1 O 0.3669(3) 0.3130(4) 0.60831(19) 0.0280(12) Uani 1 1 d . . . . .
O3 O 0.2889(3) 0.1525(4) 0.62576(19) 0.0317(12) Uani 1 1 d . . . . .
O6 O 0.5047(3) 0.3938(4) 0.6880(2) 0.0321(13) Uani 1 1 d . . . . .
O5 O 0.3527(3) 0.3940(4) 0.7210(2) 0.0304(12) Uani 1 1 d . . . . .
O4 O 0.4458(3) 0.1522(4) 0.5934(2) 0.0320(12) Uani 1 1 d . . . . .
O12 O 0.4050(3) 0.2819(4) 0.8027(2) 0.0334(13) Uani 1 1 d . . . . .
O14 O 0.1774(4) 0.3755(4) 0.7135(2) 0.0438(15) Uani 1 1 d . . . . .
O10 O 0.3868(3) 0.2474(4) 0.50606(19) 0.0341(13) Uani 1 1 d . . . . .
O13 O 0.1379(4) 0.2325(4) 0.6969(2) 0.0418(15) Uani 1 1 d . . . . .
O9 O 0.4990(4) 0.3232(5) 0.5388(2) 0.0433(16) Uani 1 1 d . . . . .
O18 O 0.6322(4) 0.3691(5) 0.6158(2) 0.0477(16) Uani 1 1 d . . . . .
O15 O 0.5561(3) 0.2831(4) 0.7711(2) 0.0343(13) Uani 1 1 d . . . . .
O11 O 0.2879(4) 0.2209(5) 0.7650(2) 0.0408(15) Uani 1 1 d . . . . .
O8 O 0.2383(3) 0.2462(4) 0.5368(2) 0.0350(13) Uani 1 1 d . . . . .
O16 O 0.6010(4) 0.2202(5) 0.6981(2) 0.0444(16) Uani 1 1 d . . . . .
O7 O 0.1907(4) 0.3229(5) 0.6047(2) 0.0464(16) Uani 1 1 d . . . . .
O17 O 0.6384(4) 0.2246(5) 0.5882(2) 0.0471(16) Uani 1 1 d . . . . .
N2 N 0.3200(4) 0.0760(5) 0.5359(3) 0.0362(16) Uani 1 1 d . . . . .
N1 N 0.4796(4) 0.4549(5) 0.7826(2) 0.0330(16) Uani 1 1 d . . . . .
C36 C 0.4512(5) 0.2967(6) 0.5019(3) 0.0316(19) Uani 1 1 d . . . . .
C16 C 0.1237(6) 0.3132(7) 0.7131(3) 0.041(2) Uani 1 1 d . . . . .
C21 C 0.3376(5) 0.2379(6) 0.8034(3) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.4353(6) 0.1405(6) 0.7158(3) 0.041(2) Uani 1 1 d . . . . .
H1A H 0.4630(14) 0.1399(6) 0.7528(18) 0.061 Uiso 1 1 calc R U . . .
H1B H 0.4717(18) 0.1059(18) 0.6912(12) 0.061 Uiso 1 1 calc R U . . .
H1C H 0.379(3) 0.1085(17) 0.7159(3) 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6703(5) 0.3043(8) 0.5953(3) 0.047(3) Uani 1 1 d . . . . .
C11 C 0.1860(5) 0.2960(6) 0.5588(3) 0.035(2) Uani 1 1 d . . . . .
C6 C 0.5467(6) 0.4768(7) 0.7010(4) 0.049(3) Uani 1 1 d . . . . .
H6A H 0.5160 0.5289 0.6853 0.059 Uiso 1 1 calc R U . . .
H6B H 0.6011 0.4756 0.6870 0.059 Uiso 1 1 calc R U . . .
C3 C 0.3315(5) 0.4628(6) 0.7575(4) 0.042(2) Uani 1 1 d . . . . .
H3A H 0.3137 0.4339 0.7891 0.050 Uiso 1 1 calc R U . . .
H3B H 0.2866 0.5014 0.7426 0.050 Uiso 1 1 calc R U . . .
C26 C 0.6070(5) 0.2376(7) 0.7459(4) 0.040(2) Uani 1 1 d . . . . .
C22 C 0.3161(6) 0.2023(7) 0.8575(3) 0.047(2) Uani 1 1 d D . . . .
C9 C 0.2461(7) 0.0704(7) 0.6161(4) 0.056(3) Uani 1 1 d . . . . .
H9A H 0.1901 0.0770 0.6272 0.067 Uiso 1 1 calc R U . . .
H9B H 0.2730 0.0208 0.6366 0.067 Uiso 1 1 calc R U . . .
C37 C 0.4698(6) 0.3220(7) 0.4466(3) 0.050(3) Uani 1 1 d D . . . .
C4 C 0.4076(6) 0.5205(7) 0.7696(4) 0.045(2) Uani 1 1 d . . . . .
H4A H 0.3995 0.5610 0.7992 0.054 Uiso 1 1 calc R U . . .
H4B H 0.4189 0.5588 0.7397 0.054 Uiso 1 1 calc R U . . .
C7 C 0.4669(6) 0.0766(7) 0.5631(4) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.5115 0.0415 0.5810 0.060 Uiso 1 1 calc R U . . .
H7B H 0.4856 0.0979 0.5298 0.060 Uiso 1 1 calc R U . . .
C12 C 0.1082(6) 0.3217(8) 0.5237(4) 0.051(3) Uani 1 1 d D . . . .
C44 C 0.4938(6) 0.4422(7) 0.8407(3) 0.049(2) Uani 1 1 d . . . . .
H44A H 0.5324 0.3911 0.8471 0.058 Uiso 1 1 calc R U . . .
H44B H 0.4417 0.4241 0.8546 0.058 Uiso 1 1 calc R U . . .
C2 C 0.3531(6) 0.4035(7) 0.5877(4) 0.051(3) Uani 1 1 d . . . . .
H2A H 0.3264(16) 0.3989(7) 0.550(2) 0.077 Uiso 1 1 calc R U . . .
H2B H 0.409(3) 0.438(2) 0.5871(4) 0.077 Uiso 1 1 calc R U . . .
H2C H 0.314(2) 0.439(2) 0.6107(13) 0.077 Uiso 1 1 calc R U . . .
C41 C 0.3096(6) 0.0803(7) 0.4773(3) 0.050(2) Uani 1 1 d . . . . .
H41A H 0.3622 0.0987 0.4643 0.060 Uiso 1 1 calc R U . . .
H41B H 0.2698 0.1289 0.4677 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5560(6) 0.4892(7) 0.7591(3) 0.043(2) Uani 1 1 d . . . . .
H5A H 0.6039 0.4547 0.7734 0.051 Uiso 1 1 calc R U . . .
H5B H 0.5645 0.5545 0.7675 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3920(7) 0.0168(7) 0.5541(5) 0.060(3) Uani 1 1 d . . . . .
H8A H 0.3803 -0.0147 0.5863 0.073 Uiso 1 1 calc R U . . .
H8B H 0.4018 -0.0300 0.5278 0.073 Uiso 1 1 calc R U . . .
C10 C 0.2422(6) 0.0441(7) 0.5587(4) 0.049(2) Uani 1 1 d . . . . .
H10A H 0.2366 -0.0229 0.5549 0.059 Uiso 1 1 calc R U . . .
H10B H 0.1945 0.0732 0.5404 0.059 Uiso 1 1 calc R U . . .
C27 C 0.6834(6) 0.2003(9) 0.7783(4) 0.074(3) Uani 1 1 d D U . . .
C42 C 0.2811(7) -0.0087(8) 0.4494(4) 0.059(3) Uani 1 1 d . . . . .
H42A H 0.2260 -0.0254 0.4591 0.071 Uiso 1 1 calc R U . . .
H42B H 0.3187 -0.0592 0.4594 0.071 Uiso 1 1 calc R U . . .
C45 C 0.5270(7) 0.5260(8) 0.8710(4) 0.058(3) Uani 1 1 d . . . . .
H45A H 0.4916 0.5794 0.8631 0.070 Uiso 1 1 calc R U . . .
H45B H 0.5824 0.5406 0.8609 0.070 Uiso 1 1 calc R U . . .
C46 C 0.5295(8) 0.5052(10) 0.9292(4) 0.084(4) Uani 1 1 d . . . . .
H46A H 0.5506 0.5584 0.9485 0.126 Uiso 1 1 calc R U . . .
H46B H 0.4745 0.4913 0.9391 0.126 Uiso 1 1 calc R U . . .
H46C H 0.5650 0.4527 0.9369 0.126 Uiso 1 1 calc R U . . .
C17 C 0.0406(6) 0.3341(9) 0.7347(4) 0.073(4) Uani 1 1 d D . . . .
C43 C 0.2800(9) 0.0071(11) 0.3905(4) 0.090(5) Uani 1 1 d . . . . .
H43A H 0.2621 -0.0487 0.3725 0.135 Uiso 1 1 calc R U . . .
H43B H 0.2424 0.0569 0.3807 0.135 Uiso 1 1 calc R U . . .
H43C H 0.3348 0.0231 0.3810 0.135 Uiso 1 1 calc R U . . .
C28A C 0.6588(14) 0.1041(14) 0.7974(9) 0.094(3) Uani 0.5 1 d D U P A 1
H28A H 0.6107 0.1094 0.8173 0.141 Uiso 0.5 1 calc R U P A 1
H28B H 0.6465 0.0642 0.7678 0.141 Uiso 0.5 1 calc R U P A 1
H28C H 0.7039 0.0781 0.8191 0.141 Uiso 0.5 1 calc R U P A 1
C29A C 0.7039(14) 0.2664(16) 0.8237(7) 0.094(3) Uani 0.5 1 d D U P A 1
H29A H 0.6566 0.2723 0.8444 0.141 Uiso 0.5 1 calc R U P A 1
H29B H 0.7500 0.2422 0.8452 0.141 Uiso 0.5 1 calc R U P A 1
H29C H 0.7181 0.3263 0.8104 0.141 Uiso 0.5 1 calc R U P A 1
C30A C 0.7592(12) 0.1928(17) 0.7468(9) 0.094(3) Uani 0.5 1 d D U P A 1
H30A H 0.7478 0.1513 0.7178 0.141 Uiso 0.5 1 calc R U P A 1
H30B H 0.7731 0.2532 0.7339 0.141 Uiso 0.5 1 calc R U P A 1
H30C H 0.8050 0.1691 0.7687 0.141 Uiso 0.5 1 calc R U P A 1
C28B C 0.6618(15) 0.1797(17) 0.8347(7) 0.094(3) Uani 0.5 1 d D U P A 2
H28D H 0.7100 0.1565 0.8544 0.141 Uiso 0.5 1 calc R U P A 2
H28E H 0.6433 0.2358 0.8507 0.141 Uiso 0.5 1 calc R U P A 2
H28F H 0.6184 0.1339 0.8344 0.141 Uiso 0.5 1 calc R U P A 2
C29B C 0.7479(13) 0.2788(16) 0.7769(9) 0.094(3) Uani 0.5 1 d D U P A 2
H29D H 0.7603 0.2903 0.7412 0.141 Uiso 0.5 1 calc R U P A 2
H29E H 0.7260 0.3344 0.7915 0.141 Uiso 0.5 1 calc R U P A 2
H29F H 0.7976 0.2608 0.7969 0.141 Uiso 0.5 1 calc R U P A 2
C30B C 0.7130(14) 0.1090(15) 0.7539(9) 0.094(3) Uani 0.5 1 d D U P A 2
H30D H 0.7269 0.1205 0.7185 0.141 Uiso 0.5 1 calc R U P A 2
H30E H 0.7611 0.0863 0.7740 0.141 Uiso 0.5 1 calc R U P A 2
H30F H 0.6695 0.0634 0.7539 0.141 Uiso 0.5 1 calc R U P A 2
C32 C 0.7577(6) 0.3190(11) 0.5792(4) 0.092(4) Uani 1 1 d D U . . .
C18A C 0.0225(16) 0.2782(18) 0.7819(9) 0.110(5) Uani 0.5 1 d D . P B 1
H18A H 0.0674 0.2847 0.8082 0.165 Uiso 0.5 1 calc R U P B 1
H18B H -0.0279 0.3001 0.7956 0.165 Uiso 0.5 1 calc R U P B 1
H18C H 0.0164 0.2139 0.7723 0.165 Uiso 0.5 1 calc R U P B 1
C19A C 0.0298(16) 0.4317(15) 0.7531(11) 0.110(5) Uani 0.5 1 d D . P B 1
H19A H 0.0739 0.4471 0.7787 0.165 Uiso 0.5 1 calc R U P B 1
H19B H 0.0311 0.4736 0.7239 0.165 Uiso 0.5 1 calc R U P B 1
H19C H -0.0225 0.4374 0.7686 0.165 Uiso 0.5 1 calc R U P B 1
C20A C -0.0312(13) 0.3208(19) 0.6959(10) 0.110(5) Uani 0.5 1 d D . P B 1
H20A H -0.0296 0.2591 0.6816 0.165 Uiso 0.5 1 calc R U P B 1
H20B H -0.0819 0.3293 0.7129 0.165 Uiso 0.5 1 calc R U P B 1
H20C H -0.0283 0.3655 0.6682 0.165 Uiso 0.5 1 calc R U P B 1
C18B C 0.0595(16) 0.367(2) 0.7914(8) 0.110(5) Uani 0.5 1 d D . P B 2
H18D H 0.0085 0.3816 0.8069 0.165 Uiso 0.5 1 calc R U P B 2
H18E H 0.0882 0.3191 0.8112 0.165 Uiso 0.5 1 calc R U P B 2
H18F H 0.0937 0.4220 0.7914 0.165 Uiso 0.5 1 calc R U P B 2
C19B C 0.0014(15) 0.4131(17) 0.7012(10) 0.110(5) Uani 0.5 1 d D . P B 2
H19D H -0.0517 0.4286 0.7136 0.165 Uiso 0.5 1 calc R U P B 2
H19E H 0.0370 0.4667 0.7038 0.165 Uiso 0.5 1 calc R U P B 2
H19F H -0.0055 0.3934 0.6653 0.165 Uiso 0.5 1 calc R U P B 2
C20B C -0.0177(14) 0.2503(16) 0.7337(11) 0.110(5) Uani 0.5 1 d D . P B 2
H20D H -0.0691 0.2679 0.7478 0.165 Uiso 0.5 1 calc R U P B 2
H20E H -0.0282 0.2293 0.6982 0.165 Uiso 0.5 1 calc R U P B 2
H20F H 0.0076 0.2010 0.7545 0.165 Uiso 0.5 1 calc R U P B 2
C23A C 0.3936(13) 0.1732(17) 0.8905(8) 0.104(5) Uani 0.5 1 d D . P C 1
H23A H 0.4314 0.2247 0.8939 0.156 Uiso 0.5 1 calc R U P C 1
H23B H 0.3785 0.1544 0.9247 0.156 Uiso 0.5 1 calc R U P C 1
H23C H 0.4197 0.1222 0.8739 0.156 Uiso 0.5 1 calc R U P C 1
C24A C 0.2727(15) 0.2840(15) 0.8827(9) 0.104(5) Uani 0.5 1 d D . P C 1
H24A H 0.2241 0.3010 0.8612 0.156 Uiso 0.5 1 calc R U P C 1
H24B H 0.2569 0.2661 0.9169 0.156 Uiso 0.5 1 calc R U P C 1
H24C H 0.3098 0.3361 0.8859 0.156 Uiso 0.5 1 calc R U P C 1
C25A C 0.2593(14) 0.1174(15) 0.8539(9) 0.104(5) Uani 0.5 1 d D . P C 1
H25A H 0.2092 0.1326 0.8333 0.156 Uiso 0.5 1 calc R U P C 1
H25B H 0.2870 0.0670 0.8376 0.156 Uiso 0.5 1 calc R U P C 1
H25C H 0.2458 0.0993 0.8885 0.156 Uiso 0.5 1 calc R U P C 1
C23B C 0.3549(15) 0.2617(16) 0.9011(7) 0.104(5) Uani 0.5 1 d D . P C 2
H23D H 0.3325 0.3235 0.8984 0.156 Uiso 0.5 1 calc R U P C 2
H23E H 0.3431 0.2353 0.9343 0.156 Uiso 0.5 1 calc R U P C 2
H23F H 0.4139 0.2640 0.8984 0.156 Uiso 0.5 1 calc R U P C 2
C24B C 0.2236(11) 0.2051(18) 0.8617(9) 0.104(5) Uani 0.5 1 d D . P C 2
H24D H 0.2048 0.2685 0.8600 0.156 Uiso 0.5 1 calc R U P C 2
H24E H 0.1968 0.1703 0.8333 0.156 Uiso 0.5 1 calc R U P C 2
H24F H 0.2101 0.1782 0.8944 0.156 Uiso 0.5 1 calc R U P C 2
C25B C 0.3491(15) 0.1045(14) 0.8600(9) 0.104(5) Uani 0.5 1 d D . P C 2
H25D H 0.4081 0.1056 0.8572 0.156 Uiso 0.5 1 calc R U P C 2
H25E H 0.3369 0.0767 0.8927 0.156 Uiso 0.5 1 calc R U P C 2
H25F H 0.3235 0.0688 0.8316 0.156 Uiso 0.5 1 calc R U P C 2
C33A C 0.8178(14) 0.331(2) 0.6270(8) 0.110(4) Uani 0.5 1 d D U P D 1
H33A H 0.8729 0.3398 0.6159 0.165 Uiso 0.5 1 calc R U P D 1
H33B H 0.8018 0.3837 0.6468 0.165 Uiso 0.5 1 calc R U P D 1
H33C H 0.8167 0.2759 0.6484 0.165 Uiso 0.5 1 calc R U P D 1
C34A C 0.7579(15) 0.4076(17) 0.5461(9) 0.110(4) Uani 0.5 1 d D U P D 1
H34A H 0.8129 0.4187 0.5353 0.165 Uiso 0.5 1 calc R U P D 1
H34B H 0.7203 0.4004 0.5158 0.165 Uiso 0.5 1 calc R U P D 1
H34C H 0.7408 0.4594 0.5666 0.165 Uiso 0.5 1 calc R U P D 1
C35A C 0.7913(15) 0.2414(18) 0.5463(9) 0.110(4) Uani 0.5 1 d D U P D 1
H35A H 0.8468 0.2563 0.5379 0.165 Uiso 0.5 1 calc R U P D 1
H35B H 0.7916 0.1841 0.5656 0.165 Uiso 0.5 1 calc R U P D 1
H35C H 0.7567 0.2347 0.5145 0.165 Uiso 0.5 1 calc R U P D 1
C33B C 0.7918(15) 0.4134(17) 0.6009(9) 0.110(4) Uani 0.5 1 d D U P D 2
H33D H 0.8473 0.4223 0.5905 0.165 Uiso 0.5 1 calc R U P D 2
H33E H 0.7571 0.4630 0.5871 0.165 Uiso 0.5 1 calc R U P D 2
H33F H 0.7920 0.4133 0.6385 0.165 Uiso 0.5 1 calc R U P D 2
C34B C 0.7567(16) 0.321(2) 0.5195(7) 0.110(4) Uani 0.5 1 d D U P D 2
H34D H 0.8122 0.3306 0.5090 0.165 Uiso 0.5 1 calc R U P D 2
H34E H 0.7355 0.2634 0.5055 0.165 Uiso 0.5 1 calc R U P D 2
H34F H 0.7220 0.3714 0.5064 0.165 Uiso 0.5 1 calc R U P D 2
C35B C 0.8151(14) 0.2412(18) 0.6015(9) 0.110(4) Uani 0.5 1 d D U P D 2
H35D H 0.8703 0.2514 0.5910 0.165 Uiso 0.5 1 calc R U P D 2
H35E H 0.8155 0.2414 0.6391 0.165 Uiso 0.5 1 calc R U P D 2
H35F H 0.7952 0.1821 0.5884 0.165 Uiso 0.5 1 calc R U P D 2
C38A C 0.4485(15) 0.2479(16) 0.4065(8) 0.111(6) Uani 0.5 1 d D . P E 1
H38A H 0.4622 0.2694 0.3725 0.166 Uiso 0.5 1 calc R U P E 1
H38B H 0.4795 0.1925 0.4154 0.166 Uiso 0.5 1 calc R U P E 1
H38C H 0.3902 0.2346 0.4059 0.166 Uiso 0.5 1 calc R U P E 1
C39A C 0.4183(14) 0.4095(14) 0.4363(9) 0.111(6) Uani 0.5 1 d D . P E 1
H39A H 0.4335 0.4552 0.4626 0.166 Uiso 0.5 1 calc R U P E 1
H39B H 0.4285 0.4338 0.4024 0.166 Uiso 0.5 1 calc R U P E 1
H39C H 0.3605 0.3946 0.4375 0.166 Uiso 0.5 1 calc R U P E 1
C40A C 0.5609(11) 0.3402(17) 0.4409(9) 0.111(6) Uani 0.5 1 d D . P E 1
H40A H 0.5800 0.3873 0.4655 0.166 Uiso 0.5 1 calc R U P E 1
H40B H 0.5917 0.2839 0.4478 0.166 Uiso 0.5 1 calc R U P E 1
H40C H 0.5688 0.3610 0.4059 0.166 Uiso 0.5 1 calc R U P E 1
C38B C 0.3934(13) 0.3251(17) 0.4082(8) 0.111(6) Uani 0.5 1 d D . P E 2
H38D H 0.4099 0.3415 0.3740 0.166 Uiso 0.5 1 calc R U P E 2
H38E H 0.3673 0.2650 0.4067 0.166 Uiso 0.5 1 calc R U P E 2
H38F H 0.3551 0.3706 0.4196 0.166 Uiso 0.5 1 calc R U P E 2
C39B C 0.5084(14) 0.4190(14) 0.4440(9) 0.111(6) Uani 0.5 1 d D . P E 2
H39D H 0.5195 0.4329 0.4084 0.166 Uiso 0.5 1 calc R U P E 2
H39E H 0.4706 0.4643 0.4564 0.166 Uiso 0.5 1 calc R U P E 2
H39F H 0.5594 0.4206 0.4655 0.166 Uiso 0.5 1 calc R U P E 2
C40B C 0.5305(14) 0.2448(15) 0.4336(9) 0.111(6) Uani 0.5 1 d D . P E 2
H40D H 0.5473 0.2534 0.3986 0.166 Uiso 0.5 1 calc R U P E 2
H40E H 0.5784 0.2472 0.4579 0.166 Uiso 0.5 1 calc R U P E 2
H40F H 0.5039 0.1854 0.4362 0.166 Uiso 0.5 1 calc R U P E 2
C13A C 0.1321(16) 0.4055(16) 0.4919(9) 0.106(5) Uani 0.5 1 d D . P F 1
H13A H 0.1503 0.4549 0.5152 0.159 Uiso 0.5 1 calc R U P F 1
H13B H 0.1762 0.3888 0.4703 0.159 Uiso 0.5 1 calc R U P F 1
H13C H 0.0850 0.4260 0.4701 0.159 Uiso 0.5 1 calc R U P F 1
C14A C 0.0349(13) 0.3458(18) 0.5557(10) 0.106(5) Uani 0.5 1 d D . P F 1
H14A H 0.0201 0.2925 0.5757 0.159 Uiso 0.5 1 calc R U P F 1
H14B H 0.0499 0.3963 0.5791 0.159 Uiso 0.5 1 calc R U P F 1
H14C H -0.0115 0.3639 0.5325 0.159 Uiso 0.5 1 calc R U P F 1
C15A C 0.0788(16) 0.2414(16) 0.4886(9) 0.106(5) Uani 0.5 1 d D . P F 1
H15A H 0.0642 0.1896 0.5099 0.159 Uiso 0.5 1 calc R U P F 1
H15B H 0.0312 0.2605 0.4668 0.159 Uiso 0.5 1 calc R U P F 1
H15C H 0.1225 0.2233 0.4670 0.159 Uiso 0.5 1 calc R U P F 1
C13B C 0.0829(16) 0.4205(14) 0.5370(10) 0.106(5) Uani 0.5 1 d D . P F 2
H13D H 0.0736 0.4244 0.5737 0.159 Uiso 0.5 1 calc R U P F 2
H13E H 0.1262 0.4629 0.5290 0.159 Uiso 0.5 1 calc R U P F 2
H13F H 0.0327 0.4366 0.5168 0.159 Uiso 0.5 1 calc R U P F 2
C14B C 0.0439(14) 0.2503(17) 0.5388(10) 0.106(5) Uani 0.5 1 d D . P F 2
H14D H 0.0365 0.2548 0.5757 0.159 Uiso 0.5 1 calc R U P F 2
H14E H -0.0079 0.2623 0.5195 0.159 Uiso 0.5 1 calc R U P F 2
H14F H 0.0628 0.1889 0.5308 0.159 Uiso 0.5 1 calc R U P F 2
C15B C 0.1223(17) 0.3175(19) 0.4657(7) 0.106(5) Uani 0.5 1 d D . P F 2
H15D H 0.1383 0.2555 0.4567 0.159 Uiso 0.5 1 calc R U P F 2
H15E H 0.0720 0.3340 0.4458 0.159 Uiso 0.5 1 calc R U P F 2
H15F H 0.1655 0.3603 0.4580 0.159 Uiso 0.5 1 calc R U P F 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 O5 2.263(5) . ?
Dy1 O3 2.291(5) . ?
Dy1 O11 2.350(5) . ?
Dy1 O14 2.351(6) . ?
Dy1 O7 2.378(6) . ?
Dy1 O1 2.425(5) . ?
Dy1 O13 2.439(6) . ?
Dy1 O2 2.459(5) . ?
Dy1 C16 2.742(9) . ?
Dy1 Co2 3.2871(10) . ?
Dy1 Co1 3.2928(11) . ?
Dy2 O6 2.253(5) . ?
Dy2 O4 2.286(6) . ?
Dy2 O18 2.343(6) . ?
Dy2 O16 2.346(6) . ?
Dy2 O9 2.379(6) . ?
Dy2 O17 2.442(6) . ?
Dy2 O1 2.451(5) . ?
Dy2 O2 2.460(5) . ?
Dy2 C31 2.735(8) . ?
Dy2 Co1 3.2845(10) . ?
Dy2 Co2 3.3019(11) . ?
Co1 O5 1.875(5) . ?
Co1 O6 1.884(5) . ?
Co1 O12 1.912(5) . ?
Co1 O15 1.923(6) . ?
Co1 O2 1.930(5) . ?
Co1 N1 1.976(7) . ?
Co2 O3 1.895(5) . ?
Co2 O10 1.896(5) . ?
Co2 O4 1.904(5) . ?
Co2 O8 1.907(6) . ?
Co2 O1 1.942(5) . ?
Co2 N2 1.995(7) . ?
O2 C1 1.432(10) . ?
O1 C2 1.416(10) . ?
O3 C9 1.382(11) . ?
O6 C6 1.400(10) . ?
O5 C3 1.416(9) . ?
O4 C7 1.391(10) . ?
O12 C21 1.259(10) . ?
O14 C16 1.245(11) . ?
O10 C36 1.269(10) . ?
O13 C16 1.258(11) . ?
O9 C36 1.240(10) . ?
O18 C31 1.250(11) . ?
O15 C26 1.259(10) . ?
O11 C21 1.251(10) . ?
O8 C11 1.266(10) . ?
O16 C26 1.245(10) . ?
O7 C11 1.233(10) . ?
O17 C31 1.264(12) . ?
N2 C8 1.490(12) . ?
N2 C10 1.491(10) . ?
N2 C41 1.497(11) . ?
N1 C5 1.492(10) . ?
N1 C44 1.500(10) . ?
N1 C4 1.516(11) . ?
C36 C37 1.507(11) . ?
C16 C17 1.514(13) . ?
C21 C22 1.535(11) . ?
C1 H1A 1.02(5) . ?
C1 H1B 1.02(5) . ?
C1 H1C 1.02(5) . ?
C31 C32 1.511(12) . ?
C11 C12 1.541(12) . ?
C6 C5 1.493(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 C4 1.498(12) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C26 C27 1.537(13) . ?
C22 C25B 1.503(17) . ?
C22 C24B 1.505(16) . ?
C22 C23B 1.507(16) . ?
C22 C23A 1.521(16) . ?
C22 C25A 1.525(16) . ?
C22 C24A 1.531(16) . ?
C9 C10 1.512(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C37 C38A 1.503(16) . ?
C37 C40A 1.510(16) . ?
C37 C39A 1.520(17) . ?
C37 C38B 1.526(16) . ?
C37 C39B 1.530(16) . ?
C37 C40B 1.531(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 C8 1.489(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 C15B 1.516(16) . ?
C12 C13A 1.518(17) . ?
C12 C15A 1.518(16) . ?
C12 C14A 1.521(16) . ?
C12 C13B 1.523(17) . ?
C12 C14B 1.526(17) . ?
C44 C45 1.511(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C2 H2A 1.02(5) . ?
C2 H2B 1.02(5) . ?
C2 H2C 1.02(5) . ?
C41 C42 1.521(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C27 C30A 1.513(16) . ?
C27 C29A 1.520(16) . ?
C27 C28A 1.527(17) . ?
C27 C28B 1.534(16) . ?
C27 C29B 1.538(17) . ?
C27 C30B 1.542(16) . ?
C42 C43 1.521(14) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C45 C46 1.515(14) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C17 C20A 1.487(16) . ?
C17 C19A 1.494(16) . ?
C17 C18A 1.495(16) . ?
C17 C20B 1.528(16) . ?
C17 C19B 1.532(16) . ?
C17 C18B 1.538(17) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C32 C33A 1.518(16) . ?
C32 C35A 1.518(16) . ?
C32 C34B 1.527(16) . ?
C32 C34A 1.529(17) . ?
C32 C35B 1.537(17) . ?
C32 C33B 1.553(17) . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A H20A 0.9600 . ?
C20A H20B 0.9600 . ?
C20A H20C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C39A H39A 0.9600 . ?
C39A H39B 0.9600 . ?
C39A H39C 0.9600 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C39B H39D 0.9600 . ?
C39B H39E 0.9600 . ?
C39B H39F 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?

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 O3 143.44(18) . . ?
O5 Dy1 O11 79.4(2) . . ?
O3 Dy1 O11 105.5(2) . . ?
O5 Dy1 O14 75.9(2) . . ?
O3 Dy1 O14 140.4(2) . . ?
O11 Dy1 O14 82.2(2) . . ?
O5 Dy1 O7 117.3(2) . . ?
O3 Dy1 O7 78.3(2) . . ?
O11 Dy1 O7 147.2(2) . . ?
O14 Dy1 O7 75.8(2) . . ?
O5 Dy1 O1 83.70(18) . . ?
O3 Dy1 O1 69.15(18) . . ?
O11 Dy1 O1 139.73(19) . . ?
O14 Dy1 O1 128.4(2) . . ?
O7 Dy1 O1 72.65(19) . . ?
O5 Dy1 O13 125.68(19) . . ?
O3 Dy1 O13 89.8(2) . . ?
O11 Dy1 O13 74.3(2) . . ?
O14 Dy1 O13 54.2(2) . . ?
O7 Dy1 O13 73.1(2) . . ?
O1 Dy1 O13 142.69(19) . . ?
O5 Dy1 O2 67.97(18) . . ?
O3 Dy1 O2 78.65(18) . . ?
O11 Dy1 O2 73.41(18) . . ?
O14 Dy1 O2 139.20(19) . . ?
O7 Dy1 O2 137.91(18) . . ?
O1 Dy1 O2 66.38(17) . . ?
O13 Dy1 O2 141.14(19) . . ?
O5 Dy1 C16 100.8(2) . . ?
O3 Dy1 C16 115.7(3) . . ?
O11 Dy1 C16 76.7(2) . . ?
O14 Dy1 C16 26.9(2) . . ?
O7 Dy1 C16 72.6(2) . . ?
O1 Dy1 C16 142.7(2) . . ?
O13 Dy1 C16 27.3(2) . . ?
O2 Dy1 C16 149.5(2) . . ?
O5 Dy1 Co2 118.37(12) . . ?
O3 Dy1 Co2 34.16(13) . . ?
O11 Dy1 Co2 133.11(16) . . ?
O14 Dy1 Co2 141.98(16) . . ?
O7 Dy1 Co2 66.35(14) . . ?
O1 Dy1 Co2 35.91(13) . . ?
O13 Dy1 Co2 114.33(15) . . ?
O2 Dy1 Co2 74.82(11) . . ?
C16 Dy1 Co2 132.5(2) . . ?
O5 Dy1 Co1 33.35(14) . . ?
O3 Dy1 Co1 114.16(14) . . ?
O11 Dy1 Co1 67.52(14) . . ?
O14 Dy1 Co1 104.76(15) . . ?
O7 Dy1 Co1 141.62(17) . . ?
O1 Dy1 Co1 78.36(12) . . ?
O13 Dy1 Co1 138.94(15) . . ?
O2 Dy1 Co1 35.62(12) . . ?
C16 Dy1 Co1 124.3(2) . . ?
Co2 Dy1 Co1 102.78(3) . . ?
O6 Dy2 O4 142.72(18) . . ?
O6 Dy2 O18 77.4(2) . . ?
O4 Dy2 O18 139.70(19) . . ?
O6 Dy2 O16 79.5(2) . . ?
O4 Dy2 O16 105.1(2) . . ?
O18 Dy2 O16 81.6(2) . . ?
O6 Dy2 O9 116.6(2) . . ?
O4 Dy2 O9 79.4(2) . . ?
O18 Dy2 O9 75.7(2) . . ?
O16 Dy2 O9 147.7(2) . . ?
O6 Dy2 O17 127.9(2) . . ?
O4 Dy2 O17 88.1(2) . . ?
O18 Dy2 O17 54.7(2) . . ?
O16 Dy2 O17 74.9(2) . . ?
O9 Dy2 O17 73.4(2) . . ?
O6 Dy2 O1 83.61(18) . . ?
O4 Dy2 O1 68.71(18) . . ?
O18 Dy2 O1 130.4(2) . . ?
O16 Dy2 O1 139.03(18) . . ?
O9 Dy2 O1 72.81(18) . . ?
O17 Dy2 O1 141.82(19) . . ?
O6 Dy2 O2 68.37(18) . . ?
O4 Dy2 O2 77.53(17) . . ?
O18 Dy2 O2 140.30(19) . . ?
O16 Dy2 O2 73.12(19) . . ?
O9 Dy2 O2 137.75(18) . . ?
O17 Dy2 O2 139.8(2) . . ?
O1 Dy2 O2 65.97(17) . . ?
O6 Dy2 C31 102.6(3) . . ?
O4 Dy2 C31 114.5(3) . . ?
O18 Dy2 C31 27.1(3) . . ?
O16 Dy2 C31 76.5(3) . . ?
O9 Dy2 C31 72.8(2) . . ?
O17 Dy2 C31 27.5(3) . . ?
O1 Dy2 C31 144.0(2) . . ?
O2 Dy2 C31 149.4(2) . . ?
O6 Dy2 Co1 33.68(13) . . ?
O4 Dy2 Co1 113.18(13) . . ?
O18 Dy2 Co1 106.06(15) . . ?
O16 Dy2 Co1 67.15(14) . . ?
O9 Dy2 Co1 141.32(16) . . ?
O17 Dy2 Co1 139.93(15) . . ?
O1 Dy2 Co1 78.19(12) . . ?
O2 Dy2 Co1 35.75(12) . . ?
C31 Dy2 Co1 125.6(2) . . ?
O6 Dy2 Co2 118.22(14) . . ?
O4 Dy2 Co2 34.08(13) . . ?
O18 Dy2 Co2 142.25(16) . . ?
O16 Dy2 Co2 132.83(17) . . ?
O9 Dy2 Co2 66.60(14) . . ?
O17 Dy2 Co2 112.52(16) . . ?
O1 Dy2 Co2 35.74(12) . . ?
O2 Dy2 Co2 74.52(12) . . ?
C31 Dy2 Co2 131.67(19) . . ?
Co1 Dy2 Co2 102.63(3) . . ?
O5 Co1 O6 89.6(2) . . ?
O5 Co1 O12 92.1(2) . . ?
O6 Co1 O12 177.9(2) . . ?
O5 Co1 O15 177.3(2) . . ?
O6 Co1 O15 92.0(2) . . ?
O12 Co1 O15 86.2(2) . . ?
O5 Co1 O2 88.1(2) . . ?
O6 Co1 O2 88.2(2) . . ?
O12 Co1 O2 93.0(2) . . ?
O15 Co1 O2 94.1(2) . . ?
O5 Co1 N1 86.9(3) . . ?
O6 Co1 N1 85.8(3) . . ?
O12 Co1 N1 93.1(3) . . ?
O15 Co1 N1 91.1(3) . . ?
O2 Co1 N1 172.2(3) . . ?
O5 Co1 Dy2 97.58(15) . . ?
O6 Co1 Dy2 41.55(17) . . ?
O12 Co1 Dy2 139.19(18) . . ?
O15 Co1 Dy2 85.05(15) . . ?
O2 Co1 Dy2 48.14(15) . . ?
N1 Co1 Dy2 126.81(19) . . ?
O5 Co1 Dy1 41.58(17) . . ?
O6 Co1 Dy1 97.42(17) . . ?
O12 Co1 Dy1 84.63(16) . . ?
O15 Co1 Dy1 140.15(18) . . ?
O2 Co1 Dy1 47.91(16) . . ?
N1 Co1 Dy1 128.0(2) . . ?
Dy2 Co1 Dy1 77.13(2) . . ?
O3 Co2 O10 175.6(2) . . ?
O3 Co2 O4 91.2(2) . . ?
O10 Co2 O4 92.1(2) . . ?
O3 Co2 O8 91.4(2) . . ?
O10 Co2 O8 85.1(2) . . ?
O4 Co2 O8 175.8(2) . . ?
O3 Co2 O1 88.5(2) . . ?
O10 Co2 O1 94.4(2) . . ?
O4 Co2 O1 88.2(2) . . ?
O8 Co2 O1 95.2(2) . . ?
O3 Co2 N2 84.8(3) . . ?
O10 Co2 N2 92.6(3) . . ?
O4 Co2 N2 86.1(3) . . ?
O8 Co2 N2 90.8(3) . . ?
O1 Co2 N2 171.2(3) . . ?
O3 Co2 Dy1 42.77(17) . . ?
O10 Co2 Dy1 139.24(19) . . ?
O4 Co2 Dy1 98.21(15) . . ?
O8 Co2 Dy1 85.97(16) . . ?
O1 Co2 Dy1 47.08(15) . . ?
N2 Co2 Dy1 127.2(2) . . ?
O3 Co2 Dy2 99.34(17) . . ?
O10 Co2 Dy2 85.05(17) . . ?
O4 Co2 Dy2 42.29(17) . . ?
O8 Co2 Dy2 140.26(19) . . ?
O1 Co2 Dy2 47.49(16) . . ?
N2 Co2 Dy2 128.0(2) . . ?
Dy1 Co2 Dy2 76.97(2) . . ?
C1 O2 Co1 121.3(5) . . ?
C1 O2 Dy1 114.2(5) . . ?
Co1 O2 Dy1 96.5(2) . . ?
C1 O2 Dy2 113.7(4) . . ?
Co1 O2 Dy2 96.1(2) . . ?
Dy1 O2 Dy2 112.92(19) . . ?
C2 O1 Co2 122.5(5) . . ?
C2 O1 Dy1 111.9(5) . . ?
Co2 O1 Dy1 97.0(2) . . ?
C2 O1 Dy2 112.9(5) . . ?
Co2 O1 Dy2 96.8(2) . . ?
Dy1 O1 Dy2 114.5(2) . . ?
C9 O3 Co2 114.8(5) . . ?
C9 O3 Dy1 137.0(5) . . ?
Co2 O3 Dy1 103.1(2) . . ?
C6 O6 Co1 114.2(5) . . ?
C6 O6 Dy2 136.9(5) . . ?
Co1 O6 Dy2 104.8(2) . . ?
C3 O5 Co1 109.5(5) . . ?
C3 O5 Dy1 132.5(5) . . ?
Co1 O5 Dy1 105.1(2) . . ?
C7 O4 Co2 109.8(5) . . ?
C7 O4 Dy2 135.4(5) . . ?
Co2 O4 Dy2 103.6(2) . . ?
C21 O12 Co1 128.4(5) . . ?
C16 O14 Dy1 94.3(5) . . ?
C36 O10 Co2 128.9(5) . . ?
C16 O13 Dy1 89.9(5) . . ?
C36 O9 Dy2 132.3(5) . . ?
C31 O18 Dy2 94.2(6) . . ?
C26 O15 Co1 127.3(5) . . ?
C21 O11 Dy1 131.5(6) . . ?
C11 O8 Co2 126.7(5) . . ?
C26 O16 Dy2 132.4(6) . . ?
C11 O7 Dy1 132.4(6) . . ?
C31 O17 Dy2 89.2(5) . . ?
C8 N2 C10 111.3(8) . . ?
C8 N2 C41 111.7(8) . . ?
C10 N2 C41 111.2(7) . . ?
C8 N2 Co2 106.1(6) . . ?
C10 N2 Co2 104.3(5) . . ?
C41 N2 Co2 111.9(6) . . ?
C5 N1 C44 111.2(7) . . ?
C5 N1 C4 110.4(7) . . ?
C44 N1 C4 110.9(7) . . ?
C5 N1 Co1 103.7(5) . . ?
C44 N1 Co1 113.8(6) . . ?
C4 N1 Co1 106.5(5) . . ?
O9 C36 O10 125.5(7) . . ?
O9 C36 C37 119.1(7) . . ?
O10 C36 C37 115.4(7) . . ?
O14 C16 O13 121.6(8) . . ?
O14 C16 C17 119.1(9) . . ?
O13 C16 C17 119.2(9) . . ?
O14 C16 Dy1 58.8(4) . . ?
O13 C16 Dy1 62.8(4) . . ?
C17 C16 Dy1 176.8(7) . . ?
O11 C21 O12 126.6(7) . . ?
O11 C21 C22 118.0(8) . . ?
O12 C21 C22 115.3(7) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O18 C31 O17 121.9(8) . . ?
O18 C31 C32 120.3(10) . . ?
O17 C31 C32 117.8(10) . . ?
O18 C31 Dy2 58.7(4) . . ?
O17 C31 Dy2 63.3(4) . . ?
C32 C31 Dy2 177.7(7) . . ?
O7 C11 O8 126.8(8) . . ?
O7 C11 C12 118.4(8) . . ?
O8 C11 C12 114.8(7) . . ?
O6 C6 C5 110.8(7) . . ?
O6 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O5 C3 C4 107.0(7) . . ?
O5 C3 H3A 110.3 . . ?
C4 C3 H3A 110.3 . . ?
O5 C3 H3B 110.3 . . ?
C4 C3 H3B 110.3 . . ?
H3A C3 H3B 108.6 . . ?
O16 C26 O15 126.5(8) . . ?
O16 C26 C27 117.8(8) . . ?
O15 C26 C27 115.6(8) . . ?
C25B C22 C24B 111.9(10) . . ?
C25B C22 C23B 111.6(10) . . ?
C24B C22 C23B 107.4(11) . . ?
C23A C22 C25A 106.5(11) . . ?
C23A C22 C24A 111.1(10) . . ?
C25A C22 C24A 110.4(10) . . ?
C25B C22 C21 104.4(11) . . ?
C24B C22 C21 109.8(11) . . ?
C23B C22 C21 111.6(11) . . ?
C23A C22 C21 111.4(11) . . ?
C25A C22 C21 112.5(11) . . ?
C24A C22 C21 105.1(11) . . ?
O3 C9 C10 112.1(7) . . ?
O3 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
O3 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C38A C37 C36 114.7(12) . . ?
C38A C37 C40A 103.8(12) . . ?
C36 C37 C40A 112.8(11) . . ?
C38A C37 C39A 111.6(10) . . ?
C36 C37 C39A 102.8(11) . . ?
C40A C37 C39A 111.4(10) . . ?
C36 C37 C38B 114.1(11) . . ?
C36 C37 C39B 111.6(11) . . ?
C38B C37 C39B 105.0(11) . . ?
C36 C37 C40B 101.4(11) . . ?
C38B C37 C40B 112.5(9) . . ?
C39B C37 C40B 112.4(9) . . ?
C3 C4 N1 108.0(7) . . ?
C3 C4 H4A 110.1 . . ?
N1 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
N1 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O4 C7 C8 108.1(8) . . ?
O4 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
O4 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
C13A C12 C15A 111.6(10) . . ?
C13A C12 C14A 110.0(11) . . ?
C15A C12 C14A 105.5(12) . . ?
C15B C12 C13B 108.4(12) . . ?
C15B C12 C14B 111.7(10) . . ?
C13B C12 C14B 111.9(10) . . ?
C15B C12 C11 113.0(12) . . ?
C13A C12 C11 106.0(12) . . ?
C15A C12 C11 111.9(13) . . ?
C14A C12 C11 112.0(12) . . ?
C13B C12 C11 108.3(12) . . ?
C14B C12 C11 103.5(12) . . ?
N1 C44 C45 115.9(8) . . ?
N1 C44 H44A 108.3 . . ?
C45 C44 H44A 108.3 . . ?
N1 C44 H44B 108.3 . . ?
C45 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
O1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C41 C42 116.5(8) . . ?
N2 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
N2 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.3 . . ?
N1 C5 C6 109.1(7) . . ?
N1 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
N1 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C7 C8 N2 109.2(8) . . ?
C7 C8 H8A 109.8 . . ?
N2 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
N2 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
N2 C10 C9 108.6(7) . . ?
N2 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N2 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C30A C27 C29A 107.9(11) . . ?
C30A C27 C28A 110.0(10) . . ?
C29A C27 C28A 111.7(10) . . ?
C30A C27 C26 112.8(12) . . ?
C29A C27 C26 108.7(12) . . ?
C28A C27 C26 105.8(12) . . ?
C28B C27 C26 110.5(12) . . ?
C28B C27 C29B 111.1(10) . . ?
C26 C27 C29B 104.6(12) . . ?
C28B C27 C30B 108.2(11) . . ?
C26 C27 C30B 109.7(12) . . ?
C29B C27 C30B 112.7(10) . . ?
C41 C42 C43 108.9(10) . . ?
C41 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C44 C45 C46 109.4(9) . . ?
C44 C45 H45A 109.8 . . ?
C46 C45 H45A 109.8 . . ?
C44 C45 H45B 109.8 . . ?
C46 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C20A C17 C19A 103.2(12) . . ?
C20A C17 C18A 106.5(11) . . ?
C19A C17 C18A 102.5(12) . . ?
C20A C17 C16 113.8(13) . . ?
C19A C17 C16 115.2(13) . . ?
C18A C17 C16 114.3(13) . . ?
C16 C17 C20B 113.4(14) . . ?
C16 C17 C19B 106.7(12) . . ?
C20B C17 C19B 110.1(11) . . ?
C16 C17 C18B 106.1(12) . . ?
C20B C17 C18B 110.2(11) . . ?
C19B C17 C18B 110.2(10) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C31 C32 C33A 110.9(12) . . ?
C31 C32 C35A 115.0(14) . . ?
C33A C32 C35A 107.1(11) . . ?
C31 C32 C34B 109.1(12) . . ?
C31 C32 C34A 107.6(13) . . ?
C33A C32 C34A 109.1(11) . . ?
C35A C32 C34A 106.9(11) . . ?
C31 C32 C35B 110.4(14) . . ?
C34B C32 C35B 110.7(10) . . ?
C31 C32 C33B 109.9(13) . . ?
C34B C32 C33B 108.5(11) . . ?
C35B C32 C33B 108.2(11) . . ?
C17 C18A H18A 109.5 . . ?
C17 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17 C19A H19A 109.5 . . ?
C17 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22 C23A H23A 109.5 . . ?
C22 C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22 C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22 C24A H24A 109.5 . . ?
C22 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22 C25A H25A 109.5 . . ?
C22 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C22 C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22 C23B H23D 109.5 . . ?
C22 C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22 C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22 C24B H24D 109.5 . . ?
C22 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22 C25B H25D 109.5 . . ?
C22 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C22 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C32 C33A H33A 109.5 . . ?
C32 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C32 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32 C34A H34A 109.5 . . ?
C32 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C32 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C32 C35A H35A 109.5 . . ?
C32 C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C32 C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C32 C33B H33D 109.5 . . ?
C32 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C32 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C32 C34B H34D 109.5 . . ?
C32 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C32 C35B H35D 109.5 . . ?
C32 C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C32 C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C39A H39A 109.5 . . ?
C37 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C37 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C37 C40A H40A 109.5 . . ?
C37 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C37 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39B H39D 109.5 . . ?
C37 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C37 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C37 C40B H40D 109.5 . . ?
C37 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C37 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C12 C13A H13A 109.5 . . ?
C12 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12 C14A H14A 109.5 . . ?
C12 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12 C15A H15A 109.5 . . ?
C12 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C12 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12 C13B H13D 109.5 . . ?
C12 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12 C14B H14D 109.5 . . ?
C12 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C12 C15B H15D 109.5 . . ?
C12 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C12 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?

_refine_diff_density_max         1.912
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.169


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile/methanol'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2225045'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Airea
Argentina
;
_audit_update_record             
;
2023-11-14 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H122 Co3 Dy3 N4 O29'
_chemical_formula_weight         2015.89

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'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.3759(4)
_cell_length_b                   19.4907(5)
_cell_length_c                   27.2707(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.159(2)
_cell_angle_gamma                90
_cell_volume                     8704.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11241
_cell_measurement_theta_min      3.5700
_cell_measurement_theta_max      26.9090

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             4060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    3.171
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.68911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            25479
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.333
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.691
_diffrn_reflns_point_group_measured_fraction_full 0.714
_reflns_number_total             13127
_reflns_number_gt                10271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.409
_reflns_Friedel_fraction_max     0.402
_reflns_Friedel_fraction_full    0.430

_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       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1411P)²+135.6147P] 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 2392 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13127
_refine_ls_number_parameters     928
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2422
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_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 0.09012(7) 0.17336(6) 0.16808(4) 0.0504(3) Uani 1 1 d . . . . .
Dy2 Dy 0.05192(7) 0.11250(5) 0.30261(4) 0.0475(3) Uani 1 1 d . . . . .
Dy3 Dy 0.27614(8) 0.12896(6) 0.25432(5) 0.0532(3) Uani 1 1 d . . . . .
Co4 Co -0.0784(2) 0.10436(16) 0.20903(12) 0.0485(7) Uani 1 1 d . . . . .
Co5 Co 0.1966(2) 0.21577(17) 0.34655(12) 0.0551(8) Uani 1 1 d . . . . .
Co6 Co 0.2784(2) 0.13875(19) 0.13353(13) 0.0602(9) Uani 1 1 d . . . . .
O8 O -0.0275(14) 0.2270(9) 0.1380(7) 0.070(5) Uani 1 1 d . . . . .
O10 O -0.0285(11) 0.0419(7) 0.2527(6) 0.054(4) Uani 1 1 d D . . . .
O6 O -0.0028(11) 0.0848(9) 0.1571(6) 0.057(4) Uani 1 1 d D . . . .
O2 O 0.2445(13) 0.2360(9) 0.2851(6) 0.065(5) Uani 1 1 d . . . . .
O4 O -0.1578(12) 0.1265(9) 0.2557(7) 0.060(4) Uani 1 1 d . . . . .
O25 O 0.0563(14) 0.1203(10) 0.3888(6) 0.069(5) Uani 1 1 d . . . . .
O11 O -0.0810(13) 0.1388(11) 0.3227(7) 0.073(5) Uani 1 1 d . . . . .
O13 O 0.2998(13) 0.0728(9) 0.1820(7) 0.070(5) Uani 1 1 d D . . . .
O12 O 0.3638(14) 0.1362(11) 0.3224(8) 0.076(5) Uani 1 1 d . . . . .
O16 O -0.1342(11) 0.1679(9) 0.1667(6) 0.057(4) Uani 1 1 d . . . . .
O17 O 0.3838(11) 0.1813(10) 0.1396(8) 0.066(5) Uani 1 1 d . . . . .
O14 O 0.1524(14) 0.1952(10) 0.4088(6) 0.070(5) Uani 1 1 d . . . . .
O18 O 0.3899(12) 0.1861(12) 0.2246(8) 0.076(5) Uani 1 1 d . . . . .
O19 O 0.3009(14) 0.2056(11) 0.3780(8) 0.072(5) Uani 1 1 d . . . . .
O20 O 0.0829(13) 0.0015(10) 0.3237(9) 0.077(6) Uani 1 1 d . . . . .
O21 O 0.2589(14) 0.2088(12) 0.0844(7) 0.071(5) Uani 1 1 d . . . . .
O22 O 0.1736(13) 0.1025(10) 0.1227(7) 0.071(6) Uani 1 1 d D . . . .
C23 C -0.1036(17) 0.2140(17) 0.1406(11) 0.071(8) Uani 1 1 d . . . . .
O23 O 0.1346(13) 0.2440(13) 0.1028(7) 0.084(6) Uani 1 1 d . . . . .
O24 O 0.0931(12) 0.2269(9) 0.3162(6) 0.061(4) Uani 1 1 d . . . . .
N25 N 0.1971(18) 0.3147(12) 0.3575(9) 0.071(6) Uani 1 1 d D U . . .
C10 C -0.1478(17) 0.1375(15) 0.3018(10) 0.058(6) Uani 1 1 d . . . . .
N26 N 0.3184(17) 0.0733(15) 0.0845(11) 0.087(7) Uani 1 1 d D U . . .
N8 N -0.1419(15) 0.0247(13) 0.1828(8) 0.065(5) Uani 1 1 d D U . . .
C9 C 0.095(2) 0.1536(17) 0.4193(10) 0.070(8) Uani 1 1 d . . . . .
C1 C 0.055(2) 0.2856(13) 0.3379(10) 0.066(7) Uani 1 1 d . . . . .
H1A H 0.0400 0.2764 0.3716 0.079 Uiso 1 1 calc R U . . .
H1B H 0.0071 0.2992 0.3196 0.079 Uiso 1 1 calc R U . . .
C2 C 0.354(2) 0.1706(17) 0.3659(11) 0.076(10) Uani 1 1 d D . . . .
C4 C 0.498(2) 0.2333(16) 0.1773(12) 0.099(8) Uani 1 1 d D U . . .
C3 C 0.4169(19) 0.1990(15) 0.1819(11) 0.066(7) Uani 1 1 d . . . . .
C6 C 0.269(2) 0.3042(15) 0.2835(16) 0.088(11) Uani 1 1 d . . . . .
H6A H 0.3246 0.3053 0.2705 0.106 Uiso 1 1 calc R U . . .
H6B H 0.2347 0.3281 0.2602 0.106 Uiso 1 1 calc R U . . .
C11 C 0.195(2) 0.2476(18) 0.0796(11) 0.076(9) Uani 1 1 d . . . . .
C12 C 0.073(2) 0.1474(17) 0.4736(11) 0.083(9) Uani 1 1 d D . . . .
C13 C -0.161(2) 0.2620(19) 0.1110(15) 0.109(10) Uani 1 1 d D U . . .
C14 C 0.206(2) 0.2968(18) 0.0387(11) 0.102(9) Uani 1 1 d D U . . .
C15A C -0.126(8) -0.041(3) 0.209(4) 0.079(11) Uani 0.5 1 d D U P A 1
H15A H -0.1078 -0.0762 0.1865 0.094 Uiso 0.5 1 calc R U P A 1
H15B H -0.1747 -0.0569 0.2257 0.094 Uiso 0.5 1 calc R U P A 1
C16A C -0.047(3) 0.048(4) 0.125(2) 0.071(14) Uani 0.5 1 d D U P A 1
H16A H -0.0126 0.0091 0.1172 0.085 Uiso 0.5 1 calc R U P A 1
H16B H -0.0483 0.0762 0.0957 0.085 Uiso 0.5 1 calc R U P A 1
C17A C -0.125(3) 0.022(5) 0.1296(15) 0.071(14) Uani 0.5 1 d D U P A 1
H17A H -0.1276 -0.0253 0.1178 0.085 Uiso 0.5 1 calc R U P A 1
H17B H -0.1644 0.0491 0.1114 0.085 Uiso 0.5 1 calc R U P A 1
C18A C -0.060(4) -0.024(2) 0.246(3) 0.071(10) Uani 0.5 1 d D U P A 1
H18A H -0.0791 -0.0391 0.2774 0.085 Uiso 0.5 1 calc R U P A 1
H18B H -0.0133 -0.0527 0.2375 0.085 Uiso 0.5 1 calc R U P A 1
C15B C -0.110(8) -0.033(3) 0.214(4) 0.079(11) Uani 0.5 1 d D U P A 2
H15C H -0.0615 -0.0522 0.1982 0.094 Uiso 0.5 1 calc R U P A 2
H15D H -0.1506 -0.0686 0.2161 0.094 Uiso 0.5 1 calc R U P A 2
C16B C -0.017(3) 0.027(3) 0.133(3) 0.071(14) Uani 0.5 1 d D U P A 2
H16C H 0.0120 -0.0111 0.1487 0.085 Uiso 0.5 1 calc R U P A 2
H16D H 0.0007 0.0303 0.0995 0.085 Uiso 0.5 1 calc R U P A 2
C17B C -0.101(3) 0.015(5) 0.1351(16) 0.071(14) Uani 0.5 1 d D U P A 2
H17C H -0.1114 -0.0322 0.1246 0.085 Uiso 0.5 1 calc R U P A 2
H17D H -0.1276 0.0446 0.1114 0.085 Uiso 0.5 1 calc R U P A 2
C18B C -0.088(4) -0.006(3) 0.264(2) 0.071(10) Uani 0.5 1 d D U P A 2
H18C H -0.1349 0.0147 0.2798 0.085 Uiso 0.5 1 calc R U P A 2
H18D H -0.0668 -0.0426 0.2848 0.085 Uiso 0.5 1 calc R U P A 2
C20 C 0.122(3) 0.3415(18) 0.3354(11) 0.093(12) Uani 1 1 d . . . . .
H20A H 0.1315 0.3542 0.3015 0.112 Uiso 1 1 calc R U . . .
H20B H 0.1040 0.3820 0.3530 0.112 Uiso 1 1 calc R U . . .
C21A C 0.204(8) 0.333(5) 0.4125(17) 0.096(12) Uani 0.5 1 d D U P B 1
H21A H 0.2400 0.3005 0.4287 0.115 Uiso 0.5 1 calc R U P B 1
H21B H 0.1507 0.3296 0.4277 0.115 Uiso 0.5 1 calc R U P B 1
C22A C 0.240(10) 0.411(5) 0.420(3) 0.115(15) Uani 0.5 1 d D U P B 1
H22A H 0.2086 0.4439 0.4006 0.138 Uiso 0.5 1 calc R U P B 1
H22B H 0.2967 0.4138 0.4095 0.138 Uiso 0.5 1 calc R U P B 1
C43A C 0.232(7) 0.428(4) 0.479(3) 0.129(16) Uani 0.5 1 d D U P B 1
H43A H 0.2066 0.3882 0.4944 0.155 Uiso 0.5 1 calc R U P B 1
H43B H 0.2861 0.4324 0.4924 0.155 Uiso 0.5 1 calc R U P B 1
C41A C 0.179(7) 0.496(5) 0.494(4) 0.15(2) Uani 0.5 1 d D U P B 1
H41A H 0.1778 0.5008 0.5291 0.221 Uiso 0.5 1 calc R U P B 1
H41B H 0.2036 0.5363 0.4800 0.221 Uiso 0.5 1 calc R U P B 1
H41C H 0.1238 0.4920 0.4820 0.221 Uiso 0.5 1 calc R U P B 1
C21B C 0.227(8) 0.328(5) 0.4106(18) 0.096(12) Uani 0.5 1 d D U P B 2
H21C H 0.2825 0.3118 0.4140 0.115 Uiso 0.5 1 calc R U P B 2
H21D H 0.1931 0.3016 0.4331 0.115 Uiso 0.5 1 calc R U P B 2
C22B C 0.222(9) 0.410(5) 0.426(3) 0.115(15) Uani 0.5 1 d D U P B 2
H22C H 0.1675 0.4239 0.4346 0.138 Uiso 0.5 1 calc R U P B 2
H22D H 0.2428 0.4392 0.3997 0.138 Uiso 0.5 1 calc R U P B 2
C43B C 0.285(7) 0.407(4) 0.473(3) 0.129(16) Uani 0.5 1 d D U P B 2
H43C H 0.2597 0.3826 0.5004 0.155 Uiso 0.5 1 calc R U P B 2
H43D H 0.3356 0.3845 0.4648 0.155 Uiso 0.5 1 calc R U P B 2
C41B C 0.299(8) 0.488(4) 0.486(4) 0.15(2) Uani 0.5 1 d D U P B 2
H41D H 0.3349 0.4922 0.5140 0.221 Uiso 0.5 1 calc R U P B 2
H41E H 0.3227 0.5112 0.4586 0.221 Uiso 0.5 1 calc R U P B 2
H41F H 0.2474 0.5093 0.4940 0.221 Uiso 0.5 1 calc R U P B 2
C24A C 0.245(3) 0.033(4) 0.071(2) 0.092(11) Uani 0.5 1 d D U P C 1
H24A H 0.2377 -0.0038 0.0949 0.110 Uiso 0.5 1 calc R U P C 1
H24B H 0.2518 0.0131 0.0391 0.110 Uiso 0.5 1 calc R U P C 1
C26A C 0.169(3) 0.083(3) 0.0721(14) 0.080(12) Uani 0.5 1 d D U P C 1
H26A H 0.1758 0.1222 0.0504 0.096 Uiso 0.5 1 calc R U P C 1
H26B H 0.1182 0.0597 0.0644 0.096 Uiso 0.5 1 calc R U P C 1
C27A C 0.375(6) 0.033(4) 0.113(3) 0.093(13) Uani 0.5 1 d D U P C 1
H27A H 0.4283 0.0532 0.1096 0.111 Uiso 0.5 1 calc R U P C 1
H27B H 0.3772 -0.0125 0.0979 0.111 Uiso 0.5 1 calc R U P C 1
C37A C 0.357(4) 0.023(4) 0.168(4) 0.099(16) Uani 0.5 1 d D U P C 1
H37A H 0.3361 -0.0226 0.1743 0.119 Uiso 0.5 1 calc R U P C 1
H37B H 0.4073 0.0287 0.1870 0.119 Uiso 0.5 1 calc R U P C 1
C24B C 0.251(3) 0.046(5) 0.054(2) 0.092(11) Uani 0.5 1 d D U P C 2
H24C H 0.2639 0.0008 0.0422 0.110 Uiso 0.5 1 calc R U P C 2
H24D H 0.2398 0.0762 0.0268 0.110 Uiso 0.5 1 calc R U P C 2
C26B C 0.176(4) 0.044(3) 0.091(2) 0.080(12) Uani 0.5 1 d D U P C 2
H26C H 0.1258 0.0418 0.0724 0.096 Uiso 0.5 1 calc R U P C 2
H26D H 0.1798 0.0028 0.1109 0.096 Uiso 0.5 1 calc R U P C 2
C27B C 0.361(6) 0.018(4) 0.108(3) 0.093(13) Uani 0.5 1 d D U P C 2
H27C H 0.4195 0.0281 0.1089 0.111 Uiso 0.5 1 calc R U P C 2
H27D H 0.3530 -0.0241 0.0904 0.111 Uiso 0.5 1 calc R U P C 2
C37B C 0.329(5) 0.011(4) 0.161(4) 0.099(16) Uani 0.5 1 d D U P C 2
H37C H 0.2845 -0.0220 0.1613 0.119 Uiso 0.5 1 calc R U P C 2
H37D H 0.3719 -0.0067 0.1819 0.119 Uiso 0.5 1 calc R U P C 2
C25A C 0.392(3) 0.100(3) 0.056(2) 0.068(12) Uani 0.5 1 d D U P C 1
H25A H 0.4388 0.1059 0.0770 0.081 Uiso 0.5 1 calc R U P C 1
H25B H 0.3791 0.1444 0.0408 0.081 Uiso 0.5 1 calc R U P C 1
C28A C 0.411(7) 0.043(4) 0.013(3) 0.107(16) Uani 0.5 1 d D U P C 1
H28A H 0.3609 0.0282 -0.0029 0.128 Uiso 0.5 1 calc R U P C 1
H28B H 0.4389 0.0036 0.0266 0.128 Uiso 0.5 1 calc R U P C 1
C35A C 0.469(5) 0.088(4) -0.024(3) 0.122(19) Uani 0.5 1 d D U P C 1
H35A H 0.5056 0.0589 -0.0427 0.146 Uiso 0.5 1 calc R U P C 1
H35B H 0.4996 0.1232 -0.0068 0.146 Uiso 0.5 1 calc R U P C 1
C60A C 0.393(8) 0.118(11) -0.056(4) 0.24(6) Uani 0.5 1 d D U P C 1
H60A H 0.4131 0.1470 -0.0814 0.353 Uiso 0.5 1 calc R U P C 1
H60B H 0.3628 0.0803 -0.0704 0.353 Uiso 0.5 1 calc R U P C 1
H60C H 0.3569 0.1436 -0.0350 0.353 Uiso 0.5 1 calc R U P C 1
C25B C 0.358(3) 0.108(3) 0.0403(18) 0.068(12) Uani 0.5 1 d D U P C 2
H25C H 0.3968 0.1413 0.0533 0.081 Uiso 0.5 1 calc R U P C 2
H25D H 0.3158 0.1341 0.0239 0.081 Uiso 0.5 1 calc R U P C 2
C28B C 0.406(7) 0.065(4) -0.002(3) 0.107(16) Uani 0.5 1 d D U P C 2
H28C H 0.3733 0.0258 -0.0106 0.128 Uiso 0.5 1 calc R U P C 2
H28D H 0.4567 0.0483 0.0120 0.128 Uiso 0.5 1 calc R U P C 2
C35B C 0.430(6) 0.104(5) -0.054(3) 0.122(19) Uani 0.5 1 d D U P C 2
H35C H 0.4551 0.1456 -0.0410 0.146 Uiso 0.5 1 calc R U P C 2
H35D H 0.4760 0.0763 -0.0641 0.146 Uiso 0.5 1 calc R U P C 2
C60B C 0.399(8) 0.132(10) -0.107(4) 0.24(6) Uani 0.5 1 d D U P C 2
H60D H 0.4435 0.1531 -0.1242 0.353 Uiso 0.5 1 calc R U P C 2
H60E H 0.3777 0.0947 -0.1261 0.353 Uiso 0.5 1 calc R U P C 2
H60F H 0.3563 0.1658 -0.1024 0.353 Uiso 0.5 1 calc R U P C 2
C30 C -0.222(2) 0.160(2) 0.3285(12) 0.116(11) Uani 1 1 d D U . . .
C32A C -0.237(4) 0.238(3) 0.322(2) 0.117(11) Uani 0.5 1 d D U P D 1
H32A H -0.2853 0.2509 0.3396 0.175 Uiso 0.5 1 calc R U P D 1
H32B H -0.1910 0.2627 0.3346 0.175 Uiso 0.5 1 calc R U P D 1
H32C H -0.2439 0.2480 0.2878 0.175 Uiso 0.5 1 calc R U P D 1
C33A C -0.218(4) 0.137(3) 0.3825(17) 0.117(11) Uani 0.5 1 d D U P D 1
H33A H -0.2668 0.1517 0.3992 0.175 Uiso 0.5 1 calc R U P D 1
H33B H -0.2147 0.0877 0.3839 0.175 Uiso 0.5 1 calc R U P D 1
H33C H -0.1712 0.1567 0.3979 0.175 Uiso 0.5 1 calc R U P D 1
C36A C -0.268(4) 0.113(3) 0.292(2) 0.117(11) Uani 0.5 1 d D U P D 1
H36A H -0.3259 0.1141 0.2993 0.175 Uiso 0.5 1 calc R U P D 1
H36B H -0.2592 0.1279 0.2594 0.175 Uiso 0.5 1 calc R U P D 1
H36C H -0.2490 0.0664 0.2960 0.175 Uiso 0.5 1 calc R U P D 1
C32B C -0.294(3) 0.187(3) 0.297(2) 0.117(11) Uani 0.5 1 d D U P D 2
H32D H -0.3381 0.1999 0.3184 0.175 Uiso 0.5 1 calc R U P D 2
H32E H -0.2762 0.2263 0.2789 0.175 Uiso 0.5 1 calc R U P D 2
H32F H -0.3118 0.1518 0.2752 0.175 Uiso 0.5 1 calc R U P D 2
C33B C -0.202(4) 0.212(3) 0.3698(19) 0.117(11) Uani 0.5 1 d D U P D 2
H33D H -0.2516 0.2249 0.3861 0.175 Uiso 0.5 1 calc R U P D 2
H33E H -0.1656 0.1908 0.3930 0.175 Uiso 0.5 1 calc R U P D 2
H33F H -0.1766 0.2516 0.3559 0.175 Uiso 0.5 1 calc R U P D 2
C36B C -0.255(4) 0.089(3) 0.345(2) 0.117(11) Uani 0.5 1 d D U P D 2
H36D H -0.3041 0.0947 0.3629 0.175 Uiso 0.5 1 calc R U P D 2
H36E H -0.2652 0.0613 0.3162 0.175 Uiso 0.5 1 calc R U P D 2
H36F H -0.2144 0.0667 0.3648 0.175 Uiso 0.5 1 calc R U P D 2
C19A C -0.235(2) 0.027(5) 0.188(6) 0.087(11) Uani 0.5 1 d D U P A 1
H19A H -0.2490 0.0171 0.2217 0.104 Uiso 0.5 1 calc R U P A 1
H19B H -0.2531 0.0738 0.1813 0.104 Uiso 0.5 1 calc R U P A 1
C34A C -0.285(5) -0.021(8) 0.155(4) 0.111(13) Uani 0.5 1 d D U P A 1
H34A H -0.2879 -0.0040 0.1217 0.133 Uiso 0.5 1 calc R U P A 1
H34B H -0.2631 -0.0669 0.1554 0.133 Uiso 0.5 1 calc R U P A 1
C58A C -0.368(4) -0.018(6) 0.180(4) 0.124(15) Uani 0.5 1 d D U P A 1
H58A H -0.3627 -0.0356 0.2132 0.149 Uiso 0.5 1 calc R U P A 1
H58B H -0.3846 0.0301 0.1829 0.149 Uiso 0.5 1 calc R U P A 1
C49A C -0.434(5) -0.057(6) 0.153(4) 0.13(2) Uani 0.5 1 d D U P A 1
H49A H -0.4847 -0.0531 0.1710 0.194 Uiso 0.5 1 calc R U P A 1
H49B H -0.4410 -0.0388 0.1210 0.194 Uiso 0.5 1 calc R U P A 1
H49C H -0.4190 -0.1046 0.1514 0.194 Uiso 0.5 1 calc R U P A 1
C19B C -0.233(2) 0.043(5) 0.187(7) 0.087(11) Uani 0.5 1 d D U P A 2
H19C H -0.2451 0.0540 0.2210 0.104 Uiso 0.5 1 calc R U P A 2
H19D H -0.2443 0.0830 0.1674 0.104 Uiso 0.5 1 calc R U P A 2
C34B C -0.289(5) -0.015(7) 0.171(4) 0.111(13) Uani 0.5 1 d D U P A 2
H34C H -0.2973 -0.0453 0.1986 0.133 Uiso 0.5 1 calc R U P A 2
H34D H -0.2613 -0.0410 0.1458 0.133 Uiso 0.5 1 calc R U P A 2
C58B C -0.373(5) 0.004(5) 0.151(4) 0.124(15) Uani 0.5 1 d D U P A 2
H58C H -0.3677 0.0482 0.1349 0.149 Uiso 0.5 1 calc R U P A 2
H58D H -0.4085 0.0110 0.1790 0.149 Uiso 0.5 1 calc R U P A 2
C49B C -0.418(6) -0.043(6) 0.116(4) 0.13(2) Uani 0.5 1 d D U P A 2
H49D H -0.4700 -0.0226 0.1071 0.194 Uiso 0.5 1 calc R U P A 2
H49E H -0.3864 -0.0490 0.0865 0.194 Uiso 0.5 1 calc R U P A 2
H49F H -0.4275 -0.0865 0.1309 0.194 Uiso 0.5 1 calc R U P A 2
C31A C -0.121(5) 0.328(3) 0.098(3) 0.114(10) Uani 0.5 1 d D U P E 1
H31A H -0.0717 0.3185 0.0806 0.172 Uiso 0.5 1 calc R U P E 1
H31B H -0.1575 0.3539 0.0777 0.172 Uiso 0.5 1 calc R U P E 1
H31C H -0.1093 0.3527 0.1274 0.172 Uiso 0.5 1 calc R U P E 1
C50A C -0.169(4) 0.213(3) 0.070(2) 0.114(10) Uani 0.5 1 d D U P E 1
H50A H -0.1163 0.2061 0.0551 0.172 Uiso 0.5 1 calc R U P E 1
H50B H -0.1885 0.1696 0.0823 0.172 Uiso 0.5 1 calc R U P E 1
H50C H -0.2064 0.2304 0.0462 0.172 Uiso 0.5 1 calc R U P E 1
C51A C -0.237(3) 0.277(3) 0.138(3) 0.114(10) Uani 0.5 1 d D U P E 1
H51A H -0.2634 0.2352 0.1463 0.172 Uiso 0.5 1 calc R U P E 1
H51B H -0.2241 0.3028 0.1668 0.172 Uiso 0.5 1 calc R U P E 1
H51C H -0.2723 0.3040 0.1170 0.172 Uiso 0.5 1 calc R U P E 1
C31B C -0.119(4) 0.272(3) 0.064(2) 0.114(10) Uani 0.5 1 d D U P E 2
H31D H -0.0694 0.2975 0.0692 0.172 Uiso 0.5 1 calc R U P E 2
H31E H -0.1064 0.2285 0.0497 0.172 Uiso 0.5 1 calc R U P E 2
H31F H -0.1539 0.2975 0.0420 0.172 Uiso 0.5 1 calc R U P E 2
C50B C -0.237(3) 0.223(4) 0.102(3) 0.114(10) Uani 0.5 1 d D U P E 2
H50D H -0.2647 0.2162 0.1323 0.172 Uiso 0.5 1 calc R U P E 2
H50E H -0.2709 0.2488 0.0798 0.172 Uiso 0.5 1 calc R U P E 2
H50F H -0.2234 0.1798 0.0875 0.172 Uiso 0.5 1 calc R U P E 2
C51B C -0.170(4) 0.324(3) 0.141(3) 0.114(10) Uani 0.5 1 d D U P E 2
H51D H -0.1179 0.3457 0.1454 0.172 Uiso 0.5 1 calc R U P E 2
H51E H -0.2072 0.3552 0.1257 0.172 Uiso 0.5 1 calc R U P E 2
H51F H -0.1913 0.3115 0.1730 0.172 Uiso 0.5 1 calc R U P E 2
C38 C 0.269(3) 0.3404(15) 0.3264(19) 0.119(17) Uani 1 1 d . . . . .
H38A H 0.2631 0.3890 0.3197 0.143 Uiso 1 1 calc R U . . .
H38B H 0.3201 0.3334 0.3439 0.143 Uiso 1 1 calc R U . . .
C29A C 0.423(3) 0.163(3) 0.4067(18) 0.079(17) Uani 0.5 1 d D . P F 1
C39A C 0.507(5) 0.145(5) 0.378(4) 0.16(3) Uani 0.5 1 d D . P F 1
H39A H 0.5506 0.1395 0.4021 0.245 Uiso 0.5 1 calc R U P F 1
H39B H 0.5009 0.1027 0.3605 0.245 Uiso 0.5 1 calc R U P F 1
H39C H 0.5207 0.1811 0.3562 0.245 Uiso 0.5 1 calc R U P F 1
C40A C 0.430(5) 0.233(5) 0.439(3) 0.16(3) Uani 0.5 1 d D . P F 1
H40A H 0.4715 0.2274 0.4632 0.245 Uiso 0.5 1 calc R U P F 1
H40B H 0.4437 0.2703 0.4175 0.245 Uiso 0.5 1 calc R U P F 1
H40C H 0.3785 0.2419 0.4542 0.245 Uiso 0.5 1 calc R U P F 1
C47A C 0.389(6) 0.099(5) 0.439(4) 0.16(3) Uani 0.5 1 d D . P F 1
H47A H 0.4266 0.0892 0.4651 0.245 Uiso 0.5 1 calc R U P F 1
H47B H 0.3366 0.1100 0.4521 0.245 Uiso 0.5 1 calc R U P F 1
H47C H 0.3843 0.0589 0.4182 0.245 Uiso 0.5 1 calc R U P F 1
C29B C 0.435(3) 0.150(3) 0.3947(19) 0.079(17) Uani 0.5 1 d D . P F 2
C39B C 0.498(5) 0.216(5) 0.386(3) 0.16(3) Uani 0.5 1 d D . P F 2
H39D H 0.5491 0.2069 0.4022 0.245 Uiso 0.5 1 calc R U P F 2
H39E H 0.5079 0.2213 0.3513 0.245 Uiso 0.5 1 calc R U P F 2
H39F H 0.4742 0.2568 0.3987 0.245 Uiso 0.5 1 calc R U P F 2
C40B C 0.398(6) 0.149(5) 0.452(3) 0.16(3) Uani 0.5 1 d D . P F 2
H40D H 0.4410 0.1370 0.4742 0.245 Uiso 0.5 1 calc R U P F 2
H40E H 0.3777 0.1938 0.4597 0.245 Uiso 0.5 1 calc R U P F 2
H40F H 0.3549 0.1161 0.4539 0.245 Uiso 0.5 1 calc R U P F 2
C47B C 0.480(5) 0.075(5) 0.381(3) 0.16(3) Uani 0.5 1 d D . P F 2
H47D H 0.5276 0.0694 0.4010 0.245 Uiso 0.5 1 calc R U P F 2
H47E H 0.4425 0.0383 0.3868 0.245 Uiso 0.5 1 calc R U P F 2
H47F H 0.4954 0.0753 0.3470 0.245 Uiso 0.5 1 calc R U P F 2
C44A C 0.003(4) 0.099(3) 0.482(3) 0.130(15) Uani 0.5 1 d D . P G 1
H44A H -0.0432 0.1137 0.4627 0.195 Uiso 0.5 1 calc R U P G 1
H44B H 0.0182 0.0536 0.4729 0.195 Uiso 0.5 1 calc R U P G 1
H44C H -0.0119 0.1001 0.5162 0.195 Uiso 0.5 1 calc R U P G 1
C45A C 0.047(5) 0.218(3) 0.490(3) 0.130(15) Uani 0.5 1 d D . P G 1
H45A H 0.0019 0.2328 0.4700 0.195 Uiso 0.5 1 calc R U P G 1
H45B H 0.0302 0.2159 0.5236 0.195 Uiso 0.5 1 calc R U P G 1
H45C H 0.0916 0.2492 0.4865 0.195 Uiso 0.5 1 calc R U P G 1
C46A C 0.144(4) 0.123(4) 0.505(3) 0.130(15) Uani 0.5 1 d D . P G 1
H46A H 0.1603 0.0785 0.4940 0.195 Uiso 0.5 1 calc R U P G 1
H46B H 0.1886 0.1547 0.5012 0.195 Uiso 0.5 1 calc R U P G 1
H46C H 0.1272 0.1214 0.5383 0.195 Uiso 0.5 1 calc R U P G 1
C44B C -0.014(3) 0.170(4) 0.478(3) 0.130(15) Uani 0.5 1 d D . P G 2
H44D H -0.0476 0.1422 0.4572 0.195 Uiso 0.5 1 calc R U P G 2
H44E H -0.0313 0.1634 0.5118 0.195 Uiso 0.5 1 calc R U P G 2
H44F H -0.0189 0.2170 0.4696 0.195 Uiso 0.5 1 calc R U P G 2
C45B C 0.121(4) 0.192(4) 0.508(3) 0.130(15) Uani 0.5 1 d D . P G 2
H45D H 0.1778 0.1803 0.5061 0.195 Uiso 0.5 1 calc R U P G 2
H45E H 0.1141 0.2394 0.4984 0.195 Uiso 0.5 1 calc R U P G 2
H45F H 0.1017 0.1858 0.5406 0.195 Uiso 0.5 1 calc R U P G 2
C46B C 0.081(5) 0.077(3) 0.495(3) 0.130(15) Uani 0.5 1 d D . P G 2
H46D H 0.0514 0.0447 0.4743 0.195 Uiso 0.5 1 calc R U P G 2
H46E H 0.1374 0.0635 0.4958 0.195 Uiso 0.5 1 calc R U P G 2
H46F H 0.0586 0.0759 0.5271 0.195 Uiso 0.5 1 calc R U P G 2
C5A C 0.497(4) 0.279(3) 0.1336(19) 0.103(8) Uani 0.5 1 d D U P H 1
H5A1 H 0.4837 0.2523 0.1050 0.155 Uiso 0.5 1 calc R U P H 1
H5A2 H 0.4560 0.3138 0.1380 0.155 Uiso 0.5 1 calc R U P H 1
H5A3 H 0.5492 0.2999 0.1295 0.155 Uiso 0.5 1 calc R U P H 1
C7A C 0.518(4) 0.277(3) 0.2205(19) 0.103(8) Uani 0.5 1 d D U P H 1
H7A1 H 0.4763 0.3101 0.2252 0.155 Uiso 0.5 1 calc R U P H 1
H7A2 H 0.5226 0.2481 0.2491 0.155 Uiso 0.5 1 calc R U P H 1
H7A3 H 0.5696 0.2994 0.2151 0.155 Uiso 0.5 1 calc R U P H 1
C48A C 0.564(3) 0.182(3) 0.171(2) 0.103(8) Uani 0.5 1 d D U P H 1
H48A H 0.5525 0.1535 0.1431 0.155 Uiso 0.5 1 calc R U P H 1
H48B H 0.6154 0.2053 0.1657 0.155 Uiso 0.5 1 calc R U P H 1
H48C H 0.5684 0.1540 0.1998 0.155 Uiso 0.5 1 calc R U P H 1
C5B C 0.486(4) 0.308(2) 0.179(2) 0.103(8) Uani 0.5 1 d D U P H 2
H5B1 H 0.4476 0.3216 0.1545 0.155 Uiso 0.5 1 calc R U P H 2
H5B2 H 0.4660 0.3208 0.2109 0.155 Uiso 0.5 1 calc R U P H 2
H5B3 H 0.5374 0.3308 0.1734 0.155 Uiso 0.5 1 calc R U P H 2
C7B C 0.558(3) 0.215(3) 0.216(2) 0.103(8) Uani 0.5 1 d D U P H 2
H7B1 H 0.5670 0.1659 0.2153 0.155 Uiso 0.5 1 calc R U P H 2
H7B2 H 0.6089 0.2378 0.2098 0.155 Uiso 0.5 1 calc R U P H 2
H7B3 H 0.5375 0.2278 0.2473 0.155 Uiso 0.5 1 calc R U P H 2
C48B C 0.539(4) 0.217(3) 0.1299(18) 0.103(8) Uani 0.5 1 d D U P H 2
H48D H 0.5475 0.1688 0.1275 0.155 Uiso 0.5 1 calc R U P H 2
H48E H 0.5046 0.2323 0.1033 0.155 Uiso 0.5 1 calc R U P H 2
H48F H 0.5903 0.2408 0.1283 0.155 Uiso 0.5 1 calc R U P H 2
C55A C 0.272(3) 0.280(4) 0.001(2) 0.112(9) Uani 0.5 1 d D U P I 1
H55A H 0.2733 0.3154 -0.0239 0.167 Uiso 0.5 1 calc R U P I 1
H55B H 0.3243 0.2779 0.0167 0.167 Uiso 0.5 1 calc R U P I 1
H55C H 0.2603 0.2368 -0.0145 0.167 Uiso 0.5 1 calc R U P I 1
C56A C 0.226(4) 0.366(3) 0.063(3) 0.112(9) Uani 0.5 1 d D U P I 1
H56A H 0.2333 0.4003 0.0386 0.167 Uiso 0.5 1 calc R U P I 1
H56B H 0.1816 0.3789 0.0844 0.167 Uiso 0.5 1 calc R U P I 1
H56C H 0.2749 0.3612 0.0823 0.167 Uiso 0.5 1 calc R U P I 1
C57A C 0.120(3) 0.297(3) 0.015(2) 0.112(9) Uani 0.5 1 d D U P I 1
H57A H 0.1203 0.3276 -0.0129 0.167 Uiso 0.5 1 calc R U P I 1
H57B H 0.1074 0.2514 0.0036 0.167 Uiso 0.5 1 calc R U P I 1
H57C H 0.0805 0.3116 0.0381 0.167 Uiso 0.5 1 calc R U P I 1
C55B C 0.187(4) 0.263(4) -0.0110(19) 0.112(9) Uani 0.5 1 d D U P I 2
H55D H 0.1946 0.2959 -0.0367 0.167 Uiso 0.5 1 calc R U P I 2
H55E H 0.2239 0.2251 -0.0159 0.167 Uiso 0.5 1 calc R U P I 2
H55F H 0.1320 0.2466 -0.0113 0.167 Uiso 0.5 1 calc R U P I 2
C56B C 0.292(3) 0.328(3) 0.040(2) 0.112(9) Uani 0.5 1 d D U P I 2
H56D H 0.2986 0.3594 0.0138 0.167 Uiso 0.5 1 calc R U P I 2
H56E H 0.3000 0.3510 0.0710 0.167 Uiso 0.5 1 calc R U P I 2
H56F H 0.3317 0.2915 0.0374 0.167 Uiso 0.5 1 calc R U P I 2
C57B C 0.143(4) 0.356(3) 0.044(3) 0.112(9) Uani 0.5 1 d D U P I 2
H57D H 0.1495 0.3880 0.0179 0.167 Uiso 0.5 1 calc R U P I 2
H57E H 0.0886 0.3376 0.0436 0.167 Uiso 0.5 1 calc R U P I 2
H57F H 0.1520 0.3790 0.0750 0.167 Uiso 0.5 1 calc R U P I 2
O41 O 0.2002(14) -0.0030(11) 0.3686(8) 0.095(7) Uani 1 1 d D . . . .
C8 C 0.131(2) -0.0257(14) 0.3580(14) 0.083(10) Uani 1 1 d D . . . .
C42A C 0.101(5) -0.083(3) 0.385(2) 0.15(2) Uani 0.5 1 d D . P J 1
C52A C 0.139(6) -0.152(3) 0.367(3) 0.134(17) Uani 0.5 1 d D . P J 1
H52A H 0.1181 -0.1897 0.3862 0.201 Uiso 0.5 1 calc R U P J 1
H52B H 0.1259 -0.1594 0.3331 0.201 Uiso 0.5 1 calc R U P J 1
H52C H 0.1978 -0.1508 0.3707 0.201 Uiso 0.5 1 calc R U P J 1
C53A C 0.006(5) -0.094(4) 0.384(3) 0.134(17) Uani 0.5 1 d D . P J 1
H53A H -0.0070 -0.1341 0.4037 0.201 Uiso 0.5 1 calc R U P J 1
H53B H -0.0205 -0.0549 0.3978 0.201 Uiso 0.5 1 calc R U P J 1
H53C H -0.0117 -0.1014 0.3512 0.201 Uiso 0.5 1 calc R U P J 1
C59A C 0.126(6) -0.077(4) 0.441(3) 0.134(17) Uani 0.5 1 d D . P J 1
H59A H 0.1055 -0.1157 0.4585 0.201 Uiso 0.5 1 calc R U P J 1
H59B H 0.1844 -0.0751 0.4437 0.201 Uiso 0.5 1 calc R U P J 1
H59C H 0.1030 -0.0355 0.4542 0.201 Uiso 0.5 1 calc R U P J 1
C42B C 0.098(4) -0.086(3) 0.381(2) 0.15(2) Uani 0.5 1 d D . P J 2
C52B C 0.096(7) -0.143(4) 0.340(3) 0.134(17) Uani 0.5 1 d D . P J 2
H52D H 0.0745 -0.1848 0.3534 0.201 Uiso 0.5 1 calc R U P J 2
H52E H 0.0622 -0.1284 0.3131 0.201 Uiso 0.5 1 calc R U P J 2
H52F H 0.1505 -0.1513 0.3281 0.201 Uiso 0.5 1 calc R U P J 2
C53B C 0.009(5) -0.065(4) 0.396(3) 0.134(17) Uani 0.5 1 d D . P J 2
H53D H -0.0171 -0.1038 0.4116 0.201 Uiso 0.5 1 calc R U P J 2
H53E H 0.0110 -0.0276 0.4185 0.201 Uiso 0.5 1 calc R U P J 2
H53F H -0.0218 -0.0524 0.3674 0.201 Uiso 0.5 1 calc R U P J 2
C59B C 0.149(7) -0.111(4) 0.426(3) 0.134(17) Uani 0.5 1 d D . P J 2
H59D H 0.1241 -0.1513 0.4398 0.201 Uiso 0.5 1 calc R U P J 2
H59E H 0.2038 -0.1212 0.4165 0.201 Uiso 0.5 1 calc R U P J 2
H59F H 0.1499 -0.0754 0.4507 0.201 Uiso 0.5 1 calc R U P J 2
N1A N -0.098(4) 0.349(2) 0.244(3) 0.148(14) Uani 0.5 1 d D U P K 1
O28A O -0.113(5) 0.285(3) 0.256(3) 0.156(13) Uani 0.5 1 d D U P K 1
O29A O -0.024(4) 0.368(3) 0.233(3) 0.156(13) Uani 0.5 1 d D U P K 1
O30A O -0.156(4) 0.395(3) 0.246(3) 0.156(13) Uani 0.5 1 d D U P K 1
N1B N -0.084(4) 0.368(3) 0.250(3) 0.148(14) Uani 0.5 1 d D U P L 12
O28B O -0.159(4) 0.378(3) 0.266(3) 0.156(13) Uani 0.5 1 d D U P L 12
O29B O -0.063(5) 0.307(3) 0.235(3) 0.156(13) Uani 0.5 1 d D U P L 12
O30B O -0.027(4) 0.410(3) 0.265(3) 0.156(13) Uani 0.5 1 d D U P L 12
O3 O -0.0037(9) 0.1723(7) 0.2336(5) 0.039(3) Uani 1 1 d D . . . .
H1O3 H -0.0255 0.2125 0.2483 0.059 Uiso 1 1 d DR U . . .
O9 O 0.2302(10) 0.1932(8) 0.1847(5) 0.048(3) Uani 1 1 d D . . . .
H1O9 H 0.2454 0.2336 0.1801 0.072 Uiso 1 1 d DR U . . .
O5 O 0.1915(9) 0.1245(7) 0.3259(6) 0.043(3) Uani 1 1 d D . . . .
H1O5 H 0.1988 0.0837 0.3439 0.064 Uiso 1 1 d DR U . . .
O1 O 0.1389(10) 0.1017(8) 0.2331(6) 0.046(4) Uani 1 1 d D . . . .
H1O1 H 0.1346 0.0619 0.2226 0.070 Uiso 1 1 d DR U . . .
O15 O 0.1007(13) 0.2800(10) 0.2155(6) 0.070(5) Uani 1 1 d D . . . .
H115 H 0.0944 0.2711 0.2458 0.105 Uiso 1 1 d DR U . . .
H215 H 0.0635 0.3081 0.2072 0.105 Uiso 1 1 d DR U . . .
O27 O 0.2873(16) 0.0111(12) 0.2803(9) 0.101(8) Uani 1 1 d D . . . .
H127 H 0.2802 0.0078 0.3178 0.152 Uiso 1 1 d DR U . . .
H227 H 0.3332 -0.0103 0.2692 0.152 Uiso 1 1 d DR 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 O22 2.307(19) . ?
Dy1 O6 2.321(15) . ?
Dy1 O8 2.34(2) . ?
Dy1 O3 2.360(15) . ?
Dy1 O23 2.367(18) . ?
Dy1 O9 2.368(17) . ?
Dy1 O1 2.394(16) . ?
Dy1 O15 2.455(17) . ?
Dy1 Co4 3.270(3) . ?
Dy1 Co6 3.296(4) . ?
Dy1 Dy2 3.9079(14) . ?
Dy1 Dy3 3.9396(17) . ?
Dy2 O20 2.296(19) . ?
Dy2 O11 2.30(2) . ?
Dy2 O10 2.339(17) . ?
Dy2 O25 2.357(18) . ?
Dy2 O24 2.358(19) . ?
Dy2 O5 2.383(15) . ?
Dy2 O1 2.384(16) . ?
Dy2 O3 2.391(14) . ?
Dy2 Co4 3.326(3) . ?
Dy2 Co5 3.329(4) . ?
Dy2 Dy3 3.9174(15) . ?
Dy3 O13 2.290(17) . ?
Dy3 O2 2.308(17) . ?
Dy3 O18 2.32(2) . ?
Dy3 O12 2.35(2) . ?
Dy3 O1 2.379(17) . ?
Dy3 O9 2.394(16) . ?
Dy3 O5 2.400(15) . ?
Dy3 O27 2.41(2) . ?
Dy3 Co6 3.300(4) . ?
Dy3 Co5 3.302(4) . ?
Co4 O4 1.872(18) . ?
Co4 O10 1.887(17) . ?
Co4 O6 1.921(18) . ?
Co4 O16 1.922(19) . ?
Co4 O3 1.923(15) . ?
Co4 N8 2.00(2) . ?
Co5 O5 1.868(14) . ?
Co5 O14 1.891(18) . ?
Co5 O2 1.894(19) . ?
Co5 O24 1.895(19) . ?
Co5 O19 1.92(2) . ?
Co5 N25 1.95(2) . ?
Co6 O13 1.88(2) . ?
Co6 O22 1.878(19) . ?
Co6 O17 1.922(18) . ?
Co6 O9 1.925(15) . ?
Co6 O21 1.94(2) . ?
Co6 N26 1.96(2) . ?
O8 C23 1.27(3) . ?
O10 C18A 1.39(4) . ?
O10 C18B 1.39(4) . ?
O6 C16B 1.33(4) . ?
O6 C16A 1.33(4) . ?
O2 C6 1.39(3) . ?
O4 C10 1.29(3) . ?
O25 C9 1.23(4) . ?
O11 C10 1.23(3) . ?
O13 C37A 1.40(4) . ?
O13 C37B 1.41(4) . ?
O12 C2 1.37(4) . ?
O16 C23 1.25(4) . ?
O17 C3 1.32(3) . ?
O14 C9 1.27(4) . ?
O18 C3 1.27(4) . ?
O19 C2 1.16(4) . ?
O20 C8 1.33(4) . ?
O21 C11 1.30(4) . ?
O22 C26B 1.43(4) . ?
O22 C26A 1.43(4) . ?
C23 C13 1.55(5) . ?
O23 C11 1.18(4) . ?
O24 C1 1.43(3) . ?
N25 C20 1.47(5) . ?
N25 C38 1.54(5) . ?
N25 C21B 1.55(5) . ?
N25 C21A 1.55(5) . ?
C10 C30 1.49(4) . ?
N26 C27B 1.44(5) . ?
N26 C27A 1.44(5) . ?
N26 C24B 1.47(5) . ?
N26 C24A 1.47(5) . ?
N26 C25B 1.53(4) . ?
N26 C25A 1.53(4) . ?
N8 C17B 1.48(4) . ?
N8 C17A 1.48(4) . ?
N8 C15A 1.49(4) . ?
N8 C15B 1.49(4) . ?
N8 C19B 1.54(4) . ?
N8 C19A 1.54(4) . ?
C9 C12 1.53(4) . ?
C1 C20 1.54(5) . ?
C2 C29A 1.59(5) . ?
C2 C29B 1.59(5) . ?
C4 C5B 1.47(3) . ?
C4 C7B 1.48(3) . ?
C4 C7A 1.49(3) . ?
C4 C48A 1.49(3) . ?
C4 C5A 1.49(3) . ?
C4 C48B 1.49(3) . ?
C4 C3 1.50(4) . ?
C6 C38 1.37(6) . ?
C11 C14 1.48(4) . ?
C12 C45B 1.50(4) . ?
C12 C44B 1.50(4) . ?
C12 C46B 1.50(4) . ?
C12 C46A 1.50(4) . ?
C12 C45A 1.50(4) . ?
C12 C44A 1.51(4) . ?
C13 C51A 1.47(4) . ?
C13 C50B 1.47(4) . ?
C13 C31B 1.47(4) . ?
C13 C51B 1.47(4) . ?
C13 C31A 1.48(4) . ?
C13 C50A 1.48(4) . ?
C14 C55B 1.53(4) . ?
C14 C56A 1.54(4) . ?
C14 C57A 1.54(4) . ?
C14 C56B 1.54(4) . ?
C14 C55A 1.54(4) . ?
C14 C57B 1.55(4) . ?
C15A C18A 1.51(6) . ?
C16A C17A 1.40(5) . ?
C15B C18B 1.51(7) . ?
C16B C17B 1.40(5) . ?
C21A C22A 1.65(6) . ?
C22A C43A 1.65(6) . ?
C43A C41A 1.65(6) . ?
C21B C22B 1.65(6) . ?
C22B C43B 1.65(6) . ?
C43B C41B 1.65(6) . ?
C24A C26A 1.59(6) . ?
C27A C37A 1.55(6) . ?
C24B C26B 1.59(6) . ?
C27B C37B 1.55(6) . ?
C25A C28A 1.63(4) . ?
C28A C35A 1.64(4) . ?
C35A C60A 1.64(4) . ?
C25B C28B 1.63(4) . ?
C28B C35B 1.64(4) . ?
C35B C60B 1.64(4) . ?
C30 C32B 1.54(4) . ?
C30 C33A 1.54(4) . ?
C30 C32A 1.55(4) . ?
C30 C36A 1.55(4) . ?
C30 C36B 1.55(4) . ?
C30 C33B 1.55(4) . ?
C19A C34A 1.52(5) . ?
C34A C58A 1.52(5) . ?
C58A C49A 1.52(5) . ?
C19B C34B 1.52(5) . ?
C34B C58B 1.52(5) . ?
C58B C49B 1.52(5) . ?
C29A C40A 1.62(7) . ?
C29A C47A 1.62(7) . ?
C29A C39A 1.62(7) . ?
C29B C40B 1.67(7) . ?
C29B C39B 1.67(7) . ?
C29B C47B 1.67(7) . ?
O41 C8 1.25(4) . ?
C8 C42A 1.43(7) . ?
C8 C42B 1.43(7) . ?
C42A C53A 1.57(4) . ?
C42A C52A 1.57(4) . ?
C42A C59A 1.57(4) . ?
C42B C52B 1.57(4) . ?
C42B C53B 1.58(4) . ?
C42B C59B 1.58(4) . ?
N1A O28A 1.30(3) . ?
N1A O29A 1.30(3) . ?
N1A O30A 1.31(3) . ?
N1B O29B 1.30(3) . ?
N1B O30B 1.31(3) . ?
N1B O28B 1.32(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O22 Dy1 O6 82.8(6) . . ?
O22 Dy1 O8 124.7(8) . . ?
O6 Dy1 O8 75.4(7) . . ?
O22 Dy1 O3 142.1(6) . . ?
O6 Dy1 O3 70.3(5) . . ?
O8 Dy1 O3 74.5(6) . . ?
O22 Dy1 O23 76.2(8) . . ?
O6 Dy1 O23 122.6(7) . . ?
O8 Dy1 O23 74.4(7) . . ?
O3 Dy1 O23 141.0(7) . . ?
O22 Dy1 O9 68.0(6) . . ?
O6 Dy1 O9 141.3(6) . . ?
O8 Dy1 O9 142.2(6) . . ?
O3 Dy1 O9 119.2(5) . . ?
O23 Dy1 O9 75.5(7) . . ?
O22 Dy1 O1 81.4(7) . . ?
O6 Dy1 O1 83.0(6) . . ?
O8 Dy1 O1 142.6(6) . . ?
O3 Dy1 O1 69.5(5) . . ?
O23 Dy1 O1 142.6(7) . . ?
O9 Dy1 O1 68.4(5) . . ?
O22 Dy1 O15 138.5(7) . . ?
O6 Dy1 O15 138.0(7) . . ?
O8 Dy1 O15 82.1(7) . . ?
O3 Dy1 O15 69.7(6) . . ?
O23 Dy1 O15 83.2(8) . . ?
O9 Dy1 O15 72.2(6) . . ?
O1 Dy1 O15 94.6(6) . . ?
O22 Dy1 Co4 116.1(4) . . ?
O6 Dy1 Co4 35.3(4) . . ?
O8 Dy1 Co4 66.9(5) . . ?
O3 Dy1 Co4 35.5(3) . . ?
O23 Dy1 Co4 139.3(6) . . ?
O9 Dy1 Co4 145.1(4) . . ?
O1 Dy1 Co4 77.7(4) . . ?
O15 Dy1 Co4 103.1(5) . . ?
O22 Dy1 Co6 33.7(4) . . ?
O6 Dy1 Co6 115.1(5) . . ?
O8 Dy1 Co6 139.6(5) . . ?
O3 Dy1 Co6 145.7(4) . . ?
O23 Dy1 Co6 67.3(6) . . ?
O9 Dy1 Co6 35.1(4) . . ?
O1 Dy1 Co6 77.4(4) . . ?
O15 Dy1 Co6 105.0(5) . . ?
Co4 Dy1 Co6 143.57(9) . . ?
O22 Dy1 Dy2 114.7(6) . . ?
O6 Dy1 Dy2 77.8(4) . . ?
O8 Dy1 Dy2 109.3(5) . . ?
O3 Dy1 Dy2 34.9(4) . . ?
O23 Dy1 Dy2 158.9(6) . . ?
O9 Dy1 Dy2 91.6(4) . . ?
O1 Dy1 Dy2 35.0(4) . . ?
O15 Dy1 Dy2 76.9(4) . . ?
Co4 Dy1 Dy2 54.34(6) . . ?
Co6 Dy1 Dy2 111.01(8) . . ?
O22 Dy1 Dy3 74.3(6) . . ?
O6 Dy1 Dy3 114.8(5) . . ?
O8 Dy1 Dy3 160.5(5) . . ?
O3 Dy1 Dy3 92.8(4) . . ?
O23 Dy1 Dy3 109.7(5) . . ?
O9 Dy1 Dy3 34.4(4) . . ?
O1 Dy1 Dy3 34.2(4) . . ?
O15 Dy1 Dy3 79.5(5) . . ?
Co4 Dy1 Dy3 110.96(7) . . ?
Co6 Dy1 Dy3 53.37(7) . . ?
Dy2 Dy1 Dy3 59.89(3) . . ?
O20 Dy2 O11 111.0(8) . . ?
O20 Dy2 O10 73.5(7) . . ?
O11 Dy2 O10 74.8(7) . . ?
O20 Dy2 O25 78.7(8) . . ?
O11 Dy2 O25 77.0(8) . . ?
O10 Dy2 O25 129.3(6) . . ?
O20 Dy2 O24 142.1(7) . . ?
O11 Dy2 O24 91.3(7) . . ?
O10 Dy2 O24 143.9(6) . . ?
O25 Dy2 O24 77.0(6) . . ?
O20 Dy2 O5 79.3(6) . . ?
O11 Dy2 O5 145.2(7) . . ?
O10 Dy2 O5 138.7(6) . . ?
O25 Dy2 O5 72.6(7) . . ?
O24 Dy2 O5 65.9(5) . . ?
O20 Dy2 O1 89.0(7) . . ?
O11 Dy2 O1 140.9(6) . . ?
O10 Dy2 O1 79.7(6) . . ?
O25 Dy2 O1 141.5(7) . . ?
O24 Dy2 O1 92.1(6) . . ?
O5 Dy2 O1 69.3(5) . . ?
O20 Dy2 O3 137.7(7) . . ?
O11 Dy2 O3 73.8(6) . . ?
O10 Dy2 O3 67.4(5) . . ?
O25 Dy2 O3 139.8(6) . . ?
O24 Dy2 O3 76.8(6) . . ?
O5 Dy2 O3 121.7(5) . . ?
O1 Dy2 O3 69.2(5) . . ?
O20 Dy2 Co4 106.8(5) . . ?
O11 Dy2 Co4 65.7(5) . . ?
O10 Dy2 Co4 33.5(4) . . ?
O25 Dy2 Co4 141.8(6) . . ?
O24 Dy2 Co4 110.4(4) . . ?
O5 Dy2 Co4 145.4(4) . . ?
O1 Dy2 Co4 76.7(4) . . ?
O3 Dy2 Co4 34.7(3) . . ?
O20 Dy2 Co5 108.9(5) . . ?
O11 Dy2 Co5 116.9(6) . . ?
O10 Dy2 Co5 164.6(4) . . ?
O25 Dy2 Co5 65.3(5) . . ?
O24 Dy2 Co5 33.8(5) . . ?
O5 Dy2 Co5 33.2(3) . . ?
O1 Dy2 Co5 85.0(4) . . ?
O3 Dy2 Co5 104.9(3) . . ?
Co4 Dy2 Co5 139.41(9) . . ?
O20 Dy2 Dy1 119.0(6) . . ?
O11 Dy2 Dy1 108.0(5) . . ?
O10 Dy2 Dy1 73.9(4) . . ?
O25 Dy2 Dy1 155.9(5) . . ?
O24 Dy2 Dy1 79.3(4) . . ?
O5 Dy2 Dy1 93.7(4) . . ?
O1 Dy2 Dy1 35.2(4) . . ?
O3 Dy2 Dy1 34.4(4) . . ?
Co4 Dy2 Dy1 53.00(6) . . ?
Co5 Dy2 Dy1 92.22(6) . . ?
O20 Dy2 Dy3 87.4(6) . . ?
O11 Dy2 Dy3 161.6(6) . . ?
O10 Dy2 Dy3 112.3(4) . . ?
O25 Dy2 Dy3 107.7(6) . . ?
O24 Dy2 Dy3 73.0(4) . . ?
O5 Dy2 Dy3 35.1(4) . . ?
O1 Dy2 Dy3 34.6(4) . . ?
O3 Dy2 Dy3 92.9(4) . . ?
Co4 Dy2 Dy3 110.25(6) . . ?
Co5 Dy2 Dy3 53.48(7) . . ?
Dy1 Dy2 Dy3 60.46(3) . . ?
O13 Dy3 O2 141.6(7) . . ?
O13 Dy3 O18 77.9(7) . . ?
O2 Dy3 O18 82.8(8) . . ?
O13 Dy3 O12 127.3(8) . . ?
O2 Dy3 O12 78.2(7) . . ?
O18 Dy3 O12 75.9(8) . . ?
O13 Dy3 O1 81.1(7) . . ?
O2 Dy3 O1 94.4(7) . . ?
O18 Dy3 O1 141.4(7) . . ?
O12 Dy3 O1 141.3(7) . . ?
O13 Dy3 O9 67.7(6) . . ?
O2 Dy3 O9 75.2(6) . . ?
O18 Dy3 O9 73.9(7) . . ?
O12 Dy3 O9 141.8(7) . . ?
O1 Dy3 O9 68.3(5) . . ?
O13 Dy3 O5 141.6(6) . . ?
O2 Dy3 O5 66.8(6) . . ?
O18 Dy3 O5 140.2(7) . . ?
O12 Dy3 O5 73.2(7) . . ?
O1 Dy3 O5 69.1(5) . . ?
O9 Dy3 O5 118.9(5) . . ?
O13 Dy3 O27 77.6(7) . . ?
O2 Dy3 O27 140.5(7) . . ?
O18 Dy3 O27 120.0(8) . . ?
O12 Dy3 O27 77.2(9) . . ?
O1 Dy3 O27 86.0(8) . . ?
O9 Dy3 O27 139.1(8) . . ?
O5 Dy3 O27 76.7(6) . . ?
O13 Dy3 Co6 33.4(5) . . ?
O2 Dy3 Co6 108.3(4) . . ?
O18 Dy3 Co6 67.2(6) . . ?
O12 Dy3 Co6 141.0(6) . . ?
O1 Dy3 Co6 77.5(4) . . ?
O9 Dy3 Co6 35.2(4) . . ?
O5 Dy3 Co6 145.4(4) . . ?
O27 Dy3 Co6 110.4(5) . . ?
O13 Dy3 Co5 165.7(6) . . ?
O2 Dy3 Co5 34.0(5) . . ?
O18 Dy3 Co5 109.8(6) . . ?
O12 Dy3 Co5 66.9(6) . . ?
O1 Dy3 Co5 85.7(4) . . ?
O9 Dy3 Co5 102.2(4) . . ?
O5 Dy3 Co5 33.8(3) . . ?
O27 Dy3 Co5 107.1(5) . . ?
Co6 Dy3 Co5 137.41(10) . . ?
O13 Dy3 Dy2 114.3(5) . . ?
O2 Dy3 Dy2 74.9(5) . . ?
O18 Dy3 Dy2 155.7(6) . . ?
O12 Dy3 Dy2 108.1(6) . . ?
O1 Dy3 Dy2 34.7(4) . . ?
O9 Dy3 Dy2 90.9(4) . . ?
O5 Dy3 Dy2 34.9(4) . . ?
O27 Dy3 Dy2 83.9(6) . . ?
Co6 Dy3 Dy2 110.70(7) . . ?
Co5 Dy3 Dy2 54.11(7) . . ?
O13 Dy3 Dy1 73.9(6) . . ?
O2 Dy3 Dy1 81.0(5) . . ?
O18 Dy3 Dy1 107.9(6) . . ?
O12 Dy3 Dy1 158.2(6) . . ?
O1 Dy3 Dy1 34.5(4) . . ?
O9 Dy3 Dy1 34.0(4) . . ?
O5 Dy3 Dy1 92.7(4) . . ?
O27 Dy3 Dy1 116.3(7) . . ?
Co6 Dy3 Dy1 53.29(7) . . ?
Co5 Dy3 Dy1 92.07(7) . . ?
Dy2 Dy3 Dy1 59.65(3) . . ?
O4 Co4 O10 91.2(8) . . ?
O4 Co4 O6 175.3(8) . . ?
O10 Co4 O6 93.3(8) . . ?
O4 Co4 O16 86.0(8) . . ?
O10 Co4 O16 177.1(8) . . ?
O6 Co4 O16 89.5(8) . . ?
O4 Co4 O3 92.7(8) . . ?
O10 Co4 O3 87.1(7) . . ?
O6 Co4 O3 89.0(7) . . ?
O16 Co4 O3 93.8(7) . . ?
O4 Co4 N8 93.5(9) . . ?
O10 Co4 N8 87.1(9) . . ?
O6 Co4 N8 85.3(8) . . ?
O16 Co4 N8 92.3(9) . . ?
O3 Co4 N8 171.6(9) . . ?
O4 Co4 Dy1 136.5(6) . . ?
O10 Co4 Dy1 96.7(5) . . ?
O6 Co4 Dy1 44.3(5) . . ?
O16 Co4 Dy1 86.0(5) . . ?
O3 Co4 Dy1 45.5(4) . . ?
N8 Co4 Dy1 129.5(6) . . ?
O4 Co4 Dy2 85.0(6) . . ?
O10 Co4 Dy2 43.2(5) . . ?
O6 Co4 Dy2 99.3(5) . . ?
O16 Co4 Dy2 137.1(5) . . ?
O3 Co4 Dy2 45.0(4) . . ?
N8 Co4 Dy2 130.0(7) . . ?
Dy1 Co4 Dy2 72.66(7) . . ?
O5 Co5 O14 92.9(8) . . ?
O5 Co5 O2 87.1(7) . . ?
O14 Co5 O2 178.0(10) . . ?
O5 Co5 O24 86.5(7) . . ?
O14 Co5 O24 94.2(9) . . ?
O2 Co5 O24 87.8(8) . . ?
O5 Co5 O19 94.3(8) . . ?
O14 Co5 O19 85.4(10) . . ?
O2 Co5 O19 92.7(9) . . ?
O24 Co5 O19 179.1(9) . . ?
O5 Co5 N25 171.0(9) . . ?
O14 Co5 N25 94.3(9) . . ?
O2 Co5 N25 85.9(9) . . ?
O24 Co5 N25 87.6(10) . . ?
O19 Co5 N25 91.7(11) . . ?
O5 Co5 Dy3 45.6(5) . . ?
O14 Co5 Dy3 136.7(6) . . ?
O2 Co5 Dy3 42.9(5) . . ?
O24 Co5 Dy3 94.6(5) . . ?
O19 Co5 Dy3 86.3(7) . . ?
N25 Co5 Dy3 128.4(7) . . ?
O5 Co5 Dy2 44.3(5) . . ?
O14 Co5 Dy2 85.5(6) . . ?
O2 Co5 Dy2 95.9(6) . . ?
O24 Co5 Dy2 43.8(6) . . ?
O19 Co5 Dy2 136.9(7) . . ?
N25 Co5 Dy2 131.0(9) . . ?
Dy3 Co5 Dy2 72.42(7) . . ?
O13 Co6 O22 91.2(9) . . ?
O13 Co6 O17 94.0(9) . . ?
O22 Co6 O17 174.8(10) . . ?
O13 Co6 O9 86.8(7) . . ?
O22 Co6 O9 86.8(8) . . ?
O17 Co6 O9 94.1(8) . . ?
O13 Co6 O21 178.1(9) . . ?
O22 Co6 O21 90.5(9) . . ?
O17 Co6 O21 84.3(9) . . ?
O9 Co6 O21 92.6(8) . . ?
O13 Co6 N26 88.4(12) . . ?
O22 Co6 N26 87.4(10) . . ?
O17 Co6 N26 92.1(10) . . ?
O9 Co6 N26 172.4(9) . . ?
O21 Co6 N26 92.4(12) . . ?
O13 Co6 Dy1 96.4(6) . . ?
O22 Co6 Dy1 42.9(6) . . ?
O17 Co6 Dy1 136.7(6) . . ?
O9 Co6 Dy1 45.1(5) . . ?
O21 Co6 Dy1 84.3(7) . . ?
N26 Co6 Dy1 130.0(8) . . ?
O13 Co6 Dy3 42.3(5) . . ?
O22 Co6 Dy3 97.0(6) . . ?
O17 Co6 Dy3 87.3(6) . . ?
O9 Co6 Dy3 45.8(5) . . ?
O21 Co6 Dy3 136.7(6) . . ?
N26 Co6 Dy3 130.4(11) . . ?
Dy1 Co6 Dy3 73.35(7) . . ?
C23 O8 Dy1 134(2) . . ?
C18A O10 Co4 110(3) . . ?
C18B O10 Co4 106(3) . . ?
C18A O10 Dy2 146(3) . . ?
C18B O10 Dy2 132(3) . . ?
Co4 O10 Dy2 103.3(6) . . ?
C16B O6 Co4 115(3) . . ?
C16A O6 Co4 104(3) . . ?
C16B O6 Dy1 145(3) . . ?
C16A O6 Dy1 146(4) . . ?
Co4 O6 Dy1 100.4(7) . . ?
C6 O2 Co5 110.4(19) . . ?
C6 O2 Dy3 142(2) . . ?
Co5 O2 Dy3 103.2(8) . . ?
C10 O4 Co4 128.0(18) . . ?
C9 O25 Dy2 136.2(18) . . ?
C10 O11 Dy2 136.4(17) . . ?
C37A O13 Co6 114(5) . . ?
C37B O13 Co6 111(5) . . ?
C37A O13 Dy3 133(4) . . ?
C37B O13 Dy3 144(5) . . ?
Co6 O13 Dy3 104.3(8) . . ?
C2 O12 Dy3 130(2) . . ?
C23 O16 Co4 128(2) . . ?
C3 O17 Co6 123.6(19) . . ?
C9 O14 Co5 128.3(18) . . ?
C3 O18 Dy3 134(2) . . ?
C2 O19 Co5 127(2) . . ?
C8 O20 Dy2 133(2) . . ?
C11 O21 Co6 127.8(18) . . ?
C26B O22 Co6 112(3) . . ?
C26A O22 Co6 107(2) . . ?
C26B O22 Dy1 145(3) . . ?
C26A O22 Dy1 130(3) . . ?
Co6 O22 Dy1 103.5(7) . . ?
O16 C23 O8 125(3) . . ?
O16 C23 C13 119(3) . . ?
O8 C23 C13 116(3) . . ?
C11 O23 Dy1 134(2) . . ?
C1 O24 Co5 107.3(16) . . ?
C1 O24 Dy2 134.2(17) . . ?
Co5 O24 Dy2 102.5(7) . . ?
C20 N25 C38 108(3) . . ?
C20 N25 C21B 126(5) . . ?
C38 N25 C21B 103(5) . . ?
C20 N25 C21A 112(5) . . ?
C38 N25 C21A 114(5) . . ?
C20 N25 Co5 107(2) . . ?
C38 N25 Co5 104.0(18) . . ?
C21B N25 Co5 108(4) . . ?
C21A N25 Co5 112(4) . . ?
O11 C10 O4 124(2) . . ?
O11 C10 C30 120(3) . . ?
O4 C10 C30 115(3) . . ?
C27B N26 C24B 110(6) . . ?
C27A N26 C24A 111(6) . . ?
C27B N26 C25B 118(5) . . ?
C24B N26 C25B 92(4) . . ?
C27A N26 C25A 88(6) . . ?
C24A N26 C25A 134(4) . . ?
C27B N26 Co6 110(4) . . ?
C27A N26 Co6 102(4) . . ?
C24B N26 Co6 111(3) . . ?
C24A N26 Co6 104(3) . . ?
C25B N26 Co6 113(3) . . ?
C25A N26 Co6 113(3) . . ?
C17A N8 C15A 114(7) . . ?
C17B N8 C15B 104(7) . . ?
C17B N8 C19B 122(7) . . ?
C15B N8 C19B 118(8) . . ?
C17A N8 C19A 106(7) . . ?
C15A N8 C19A 99(8) . . ?
C17B N8 Co4 101(3) . . ?
C17A N8 Co4 107(3) . . ?
C15A N8 Co4 114(3) . . ?
C15B N8 Co4 102(3) . . ?
C19B N8 Co4 107(4) . . ?
C19A N8 Co4 117(4) . . ?
O25 C9 O14 124(2) . . ?
O25 C9 C12 119(3) . . ?
O14 C9 C12 116(3) . . ?
O24 C1 C20 104(2) . . ?
O19 C2 O12 129(3) . . ?
O19 C2 C29A 113(4) . . ?
O12 C2 C29A 118(4) . . ?
O19 C2 C29B 130(4) . . ?
O12 C2 C29B 102(4) . . ?
C5B C4 C7B 108(2) . . ?
C7A C4 C48A 108(2) . . ?
C7A C4 C5A 108(3) . . ?
C48A C4 C5A 109(2) . . ?
C5B C4 C48B 107(3) . . ?
C7B C4 C48B 106(3) . . ?
C5B C4 C3 109(4) . . ?
C7B C4 C3 115(3) . . ?
C7A C4 C3 113(4) . . ?
C48A C4 C3 111(3) . . ?
C5A C4 C3 109(3) . . ?
C48B C4 C3 112(4) . . ?
O18 C3 O17 127(3) . . ?
O18 C3 C4 118(3) . . ?
O17 C3 C4 114(3) . . ?
C38 C6 O2 118(3) . . ?
O23 C11 O21 126(3) . . ?
O23 C11 C14 123(4) . . ?
O21 C11 C14 111(3) . . ?
C45B C12 C44B 106(3) . . ?
C45B C12 C46B 105(3) . . ?
C44B C12 C46B 108(3) . . ?
C46A C12 C45A 110(2) . . ?
C46A C12 C44A 108(3) . . ?
C45A C12 C44A 107(3) . . ?
C45B C12 C9 116(4) . . ?
C44B C12 C9 107(4) . . ?
C46B C12 C9 115(4) . . ?
C46A C12 C9 113(4) . . ?
C45A C12 C9 106(4) . . ?
C44A C12 C9 112(4) . . ?
C50B C13 C31B 108(3) . . ?
C50B C13 C51B 115(2) . . ?
C31B C13 C51B 115(2) . . ?
C51A C13 C31A 108(3) . . ?
C51A C13 C50A 116(2) . . ?
C31A C13 C50A 115(2) . . ?
C51A C13 C23 112(4) . . ?
C50B C13 C23 107(4) . . ?
C31B C13 C23 105(4) . . ?
C51B C13 C23 105(4) . . ?
C31A C13 C23 112(4) . . ?
C50A C13 C23 93(4) . . ?
C11 C14 C55B 111(4) . . ?
C11 C14 C56A 105(4) . . ?
C11 C14 C57A 102(4) . . ?
C56A C14 C57A 112.3(19) . . ?
C11 C14 C56B 110(4) . . ?
C55B C14 C56B 112(2) . . ?
C11 C14 C55A 117(4) . . ?
C56A C14 C55A 109(3) . . ?
C57A C14 C55A 111(2) . . ?
C11 C14 C57B 109(4) . . ?
C55B C14 C57B 106(3) . . ?
C56B C14 C57B 108(3) . . ?
N8 C15A C18A 105(4) . . ?
O6 C16A C17A 129(6) . . ?
C16A C17A N8 104(5) . . ?
O10 C18A C15A 124(5) . . ?
N8 C15B C18B 110(6) . . ?
O6 C16B C17B 107(6) . . ?
C16B C17B N8 117(5) . . ?
O10 C18B C15B 101(5) . . ?
N25 C20 C1 109(2) . . ?
N25 C21A C22A 111(6) . . ?
C21A C22A C43A 105(7) . . ?
C41A C43A C22A 117(8) . . ?
N25 C21B C22B 112(6) . . ?
C21B C22B C43B 98(7) . . ?
C41B C43B C22B 103(7) . . ?
N26 C24A C26A 108(5) . . ?
O22 C26A C24A 97(4) . . ?
N26 C27A C37A 118(7) . . ?
O13 C37A C27A 107(8) . . ?
N26 C24B C26B 104(4) . . ?
O22 C26B C24B 112(4) . . ?
N26 C27B C37B 108(7) . . ?
O13 C37B C27B 115(7) . . ?
N26 C25A C28A 106(4) . . ?
C25A C28A C35A 101(5) . . ?
C28A C35A C60A 94(9) . . ?
N26 C25B C28B 123(5) . . ?
C25B C28B C35B 119(6) . . ?
C60B C35B C28B 147(10) . . ?
C10 C30 C32B 117(3) . . ?
C10 C30 C33A 110(3) . . ?
C10 C30 C32A 111(3) . . ?
C33A C30 C32A 114(2) . . ?
C10 C30 C36A 85(3) . . ?
C33A C30 C36A 117.0(18) . . ?
C32A C30 C36A 115.9(14) . . ?
C10 C30 C36B 99(3) . . ?
C32B C30 C36B 102(3) . . ?
C10 C30 C33B 112(3) . . ?
C32B C30 C33B 110(2) . . ?
C36B C30 C33B 116.7(19) . . ?
C34A C19A N8 117(7) . . ?
C58A C34A C19A 101(6) . . ?
C49A C58A C34A 114(8) . . ?
C34B C19B N8 114(6) . . ?
C19B C34B C58B 118(10) . . ?
C34B C58B C49B 121(9) . . ?
C6 C38 N25 108(3) . . ?
C2 C29A C40A 110(5) . . ?
C2 C29A C47A 102(5) . . ?
C40A C29A C47A 112(2) . . ?
C2 C29A C39A 107(5) . . ?
C40A C29A C39A 112(2) . . ?
C47A C29A C39A 112(2) . . ?
C2 C29B C40B 99(5) . . ?
C2 C29B C39B 104(5) . . ?
C40B C29B C39B 112(2) . . ?
C2 C29B C47B 119(5) . . ?
C40B C29B C47B 111(2) . . ?
C39B C29B C47B 111(2) . . ?
O41 C8 O20 124(3) . . ?
O41 C8 C42A 118(4) . . ?
O20 C8 C42A 118(4) . . ?
O41 C8 C42B 122(4) . . ?
O20 C8 C42B 114(4) . . ?
C8 C42A C53A 116(6) . . ?
C8 C42A C52A 112(5) . . ?
C53A C42A C52A 106(3) . . ?
C8 C42A C59A 111(5) . . ?
C53A C42A C59A 106(3) . . ?
C52A C42A C59A 106(3) . . ?
C8 C42B C52B 107(5) . . ?
C8 C42B C53B 105(6) . . ?
C52B C42B C53B 111(3) . . ?
C8 C42B C59B 113(6) . . ?
C52B C42B C59B 111(3) . . ?
C53B C42B C59B 111(3) . . ?
O28A N1A O29A 120.4(17) . . ?
O28A N1A O30A 120.0(17) . . ?
O29A N1A O30A 119.5(17) . . ?
O29B N1B O30B 119(2) . . ?
O29B N1B O28B 119(2) . . ?
O30B N1B O28B 118(2) . . ?
Co4 O3 Dy1 99.0(6) . . ?
Co4 O3 Dy2 100.3(6) . . ?
Dy1 O3 Dy2 110.7(6) . . ?
Co6 O9 Dy1 99.8(7) . . ?
Co6 O9 Dy3 99.1(7) . . ?
Dy1 O9 Dy3 111.6(6) . . ?
Co5 O5 Dy2 102.4(6) . . ?
Co5 O5 Dy3 100.7(6) . . ?
Dy2 O5 Dy3 110.0(6) . . ?
Dy3 O1 Dy2 110.7(7) . . ?
Dy3 O1 Dy1 111.3(6) . . ?
Dy2 O1 Dy1 109.8(6) . . ?

_refine_diff_density_max         2.416
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.168



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2225046'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Airea
Argentina
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H134 Co3 Dy3 N4 O29'
_chemical_formula_weight         2100.04

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'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   25.5185(18)
_cell_length_b                   19.1773(11)
_cell_length_c                   18.9054(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.943(6)
_cell_angle_gamma                90
_cell_volume                     9229.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4666
_cell_measurement_theta_min      3.7000
_cell_measurement_theta_max      22.9620

_exptl_crystal_description       rod
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             4252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    2.994
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.53447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            41144
_diffrn_reflns_av_unetI/netI     0.1860
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.695
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             19693
_reflns_number_gt                9691
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+1274.4493P] 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         19693
_refine_ls_number_parameters     1037
_refine_ls_number_restraints     1834
_refine_ls_R_factor_all          0.2785
_refine_ls_R_factor_gt           0.1788
_refine_ls_wR_factor_ref         0.4413
_refine_ls_wR_factor_gt          0.3750
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_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
C1A C 0.134(3) 1.119(3) 1.058(4) 0.065(15) Uiso 0.5 1 d D . P A 1
H1A1 H 0.1211 1.0742 1.0723 0.078 Uiso 0.5 1 calc R U P A 1
H1A2 H 0.1649 1.1312 1.0879 0.078 Uiso 0.5 1 calc R U P A 1
C2A C 0.095(3) 1.171(4) 1.062(3) 0.054(13) Uiso 0.5 1 d D . P A 1
H2A1 H 0.0932 1.1838 1.1108 0.064 Uiso 0.5 1 calc R U P A 1
H2A2 H 0.0614 1.1502 1.0458 0.064 Uiso 0.5 1 calc R U P A 1
C3A C 0.140(4) 1.277(6) 1.065(4) 0.10(2) Uiso 0.5 1 d D . P A 1
H3A1 H 0.1568 1.2511 1.1040 0.122 Uiso 0.5 1 calc R U P A 1
H3A2 H 0.1210 1.3163 1.0847 0.122 Uiso 0.5 1 calc R U P A 1
C4A C 0.180(2) 1.303(3) 1.015(3) 0.038(10) Uiso 0.5 1 d D . P A 1
H4A1 H 0.1629 1.3348 0.9799 0.045 Uiso 0.5 1 calc R U P A 1
H4A2 H 0.2076 1.3287 1.0411 0.045 Uiso 0.5 1 calc R U P A 1
C1B C 0.119(3) 1.110(3) 1.037(4) 0.065(15) Uiso 0.5 1 d D . P A 2
H1B1 H 0.1045 1.0628 1.0373 0.078 Uiso 0.5 1 calc R U P A 2
H1B2 H 0.1430 1.1142 1.0786 0.078 Uiso 0.5 1 calc R U P A 2
C2B C 0.077(2) 1.156(4) 1.045(3) 0.054(13) Uiso 0.5 1 d D . P A 2
H2B1 H 0.0673 1.1575 1.0933 0.064 Uiso 0.5 1 calc R U P A 2
H2B2 H 0.0467 1.1438 1.0137 0.064 Uiso 0.5 1 calc R U P A 2
C3B C 0.144(3) 1.255(7) 1.077(4) 0.10(2) Uiso 0.5 1 d D . P A 2
H3B1 H 0.1573 1.2149 1.1038 0.122 Uiso 0.5 1 calc R U P A 2
H3B2 H 0.1291 1.2877 1.1088 0.122 Uiso 0.5 1 calc R U P A 2
C4B C 0.187(2) 1.289(3) 1.037(3) 0.038(10) Uiso 0.5 1 d D . P A 2
H4B1 H 0.1752 1.3336 1.0181 0.045 Uiso 0.5 1 calc R U P A 2
H4B2 H 0.2178 1.2968 1.0693 0.045 Uiso 0.5 1 calc R U P A 2
C5A C 0.333(3) 1.309(3) 1.024(3) 0.056(14) Uiso 0.5 1 d D . P B 1
H5A1 H 0.3286 1.3518 0.9983 0.067 Uiso 0.5 1 calc R U P B 1
H5A2 H 0.3089 1.3089 1.0616 0.067 Uiso 0.5 1 calc R U P B 1
C6A C 0.384(3) 1.307(5) 1.056(5) 0.10(2) Uiso 0.5 1 d D . P B 1
H6A1 H 0.3829 1.2927 1.1052 0.122 Uiso 0.5 1 calc R U P B 1
H6A2 H 0.3984 1.3544 1.0564 0.122 Uiso 0.5 1 calc R U P B 1
C7A C 0.423(4) 1.190(3) 1.071(4) 0.081(19) Uiso 0.5 1 d D . P B 1
H7A1 H 0.4598 1.1784 1.0813 0.097 Uiso 0.5 1 calc R U P B 1
H7A2 H 0.4097 1.2053 1.1154 0.097 Uiso 0.5 1 calc R U P B 1
C8A C 0.395(3) 1.124(4) 1.049(3) 0.074(18) Uiso 0.5 1 d D . P B 1
H8A1 H 0.4182 1.0847 1.0548 0.089 Uiso 0.5 1 calc R U P B 1
H8A2 H 0.3653 1.1167 1.0783 0.089 Uiso 0.5 1 calc R U P B 1
C5B C 0.329(3) 1.284(4) 1.045(3) 0.056(14) Uiso 0.5 1 d D . P B 2
H5B1 H 0.3282 1.3342 1.0411 0.067 Uiso 0.5 1 calc R U P B 2
H5B2 H 0.3024 1.2695 1.0764 0.067 Uiso 0.5 1 calc R U P B 2
C6B C 0.378(3) 1.262(6) 1.072(4) 0.10(2) Uiso 0.5 1 d D . P B 2
H6B1 H 0.3749 1.2159 1.0931 0.122 Uiso 0.5 1 calc R U P B 2
H6B2 H 0.3904 1.2933 1.1104 0.122 Uiso 0.5 1 calc R U P B 2
C7B C 0.449(3) 1.188(3) 1.053(5) 0.081(19) Uiso 0.5 1 d D . P B 2
H7B1 H 0.4833 1.1811 1.0346 0.097 Uiso 0.5 1 calc R U P B 2
H7B2 H 0.4541 1.1930 1.1042 0.097 Uiso 0.5 1 calc R U P B 2
C8B C 0.414(3) 1.126(4) 1.035(4) 0.074(18) Uiso 0.5 1 d D . P B 2
H8B1 H 0.4370 1.0871 1.0252 0.089 Uiso 0.5 1 calc R U P B 2
H8B2 H 0.3964 1.1142 1.0767 0.089 Uiso 0.5 1 calc R U P B 2
C9 C 0.1817(12) 1.0718(19) 0.7083(14) 0.048(8) Uani 1 1 d . . . . .
H9A H 0.1921 1.1196 0.7002 0.058 Uiso 1 1 calc R U . . .
H9B H 0.1437 1.0715 0.7092 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1943(16) 1.033(2) 0.651(2) 0.077(13) Uani 1 1 d . . . . .
H10A H 0.1955 1.0633 0.6097 0.093 Uiso 1 1 calc R U . . .
H10B H 0.1681 0.9976 0.6407 0.093 Uiso 1 1 calc R U . . .
C11 C 0.3294(11) 1.0638(18) 0.720(2) 0.056(10) Uani 1 1 d . . . . .
H11A H 0.3444 1.1102 0.7188 0.067 Uiso 1 1 calc R U . . .
H11B H 0.3581 1.0308 0.7188 0.067 Uiso 1 1 calc R U . . .
C12 C 0.296(2) 1.055(2) 0.659(2) 0.094(16) Uani 1 1 d . . . . .
H12A H 0.3172 1.0392 0.6208 0.112 Uiso 1 1 calc R U . . .
H12B H 0.2809 1.0993 0.6452 0.112 Uiso 1 1 calc R U . . .
C13 C 0.0628(15) 1.117(2) 0.859(2) 0.067(12) Uani 1 1 d . . . . .
C14A C 0.005(3) 1.105(3) 0.814(4) 0.096(14) Uani 0.5 1 d D U P C 1
C15A C -0.024(3) 1.171(5) 0.807(5) 0.097(15) Uani 0.5 1 d D U P C 1
H15A H -0.0317 1.1870 0.8527 0.146 Uiso 0.5 1 calc R U P C 1
H15B H -0.0024 1.2044 0.7846 0.146 Uiso 0.5 1 calc R U P C 1
H15C H -0.0557 1.1634 0.7779 0.146 Uiso 0.5 1 calc R U P C 1
C16A C 0.018(3) 1.077(5) 0.745(5) 0.098(14) Uani 0.5 1 d D U P C 1
H16A H 0.0371 1.1120 0.7209 0.147 Uiso 0.5 1 calc R U P C 1
H16B H 0.0398 1.0364 0.7524 0.147 Uiso 0.5 1 calc R U P C 1
H16C H -0.0134 1.0652 0.7177 0.147 Uiso 0.5 1 calc R U P C 1
C17A C -0.024(3) 1.053(5) 0.854(5) 0.100(14) Uani 0.5 1 d D U P C 1
H17A H -0.0318 1.0723 0.8984 0.151 Uiso 0.5 1 calc R U P C 1
H17B H -0.0557 1.0408 0.8268 0.151 Uiso 0.5 1 calc R U P C 1
H17C H -0.0025 1.0120 0.8615 0.151 Uiso 0.5 1 calc R U P C 1
C14B C 0.014(3) 1.101(4) 0.848(4) 0.096(14) Uani 0.5 1 d D U P C 2
C15B C -0.031(3) 1.160(5) 0.860(4) 0.097(15) Uani 0.5 1 d D U P C 2
H15D H -0.0649 1.1401 0.8496 0.146 Uiso 0.5 1 calc R U P C 2
H15E H -0.0275 1.1754 0.9084 0.146 Uiso 0.5 1 calc R U P C 2
H15F H -0.0259 1.1986 0.8291 0.146 Uiso 0.5 1 calc R U P C 2
C16B C -0.004(3) 1.078(5) 0.768(5) 0.098(14) Uani 0.5 1 d D U P C 2
H16D H -0.0407 1.0672 0.7640 0.147 Uiso 0.5 1 calc R U P C 2
H16E H 0.0032 1.1150 0.7358 0.147 Uiso 0.5 1 calc R U P C 2
H16F H 0.0158 1.0372 0.7559 0.147 Uiso 0.5 1 calc R U P C 2
C17B C -0.010(3) 1.037(5) 0.891(5) 0.100(14) Uani 0.5 1 d D U P C 2
H17D H -0.0469 1.0318 0.8774 0.151 Uiso 0.5 1 calc R U P C 2
H17E H 0.0080 0.9948 0.8803 0.151 Uiso 0.5 1 calc R U P C 2
H17F H -0.0057 1.0459 0.9411 0.151 Uiso 0.5 1 calc R U P C 2
C18 C 0.1675(13) 0.906(2) 0.807(2) 0.063(11) Uani 1 1 d D . . . .
C19A C 0.134(3) 0.840(4) 0.790(4) 0.131(17) Uani 0.5 1 d D U P D 1
C20A C 0.149(4) 0.784(6) 0.850(6) 0.139(19) Uani 0.5 1 d D U P D 1
H20A H 0.1284 0.7419 0.8409 0.208 Uiso 0.5 1 calc R U P D 1
H20B H 0.1854 0.7726 0.8513 0.208 Uiso 0.5 1 calc R U P D 1
H20C H 0.1407 0.8021 0.8956 0.208 Uiso 0.5 1 calc R U P D 1
C21A C 0.073(4) 0.856(6) 0.792(6) 0.137(19) Uani 0.5 1 d D U P D 1
H21A H 0.0532 0.8143 0.7810 0.205 Uiso 0.5 1 calc R U P D 1
H21B H 0.0657 0.8721 0.8384 0.205 Uiso 0.5 1 calc R U P D 1
H21C H 0.0630 0.8914 0.7576 0.205 Uiso 0.5 1 calc R U P D 1
C22A C 0.142(4) 0.802(6) 0.716(5) 0.130(18) Uani 0.5 1 d D U P D 1
H22A H 0.1195 0.7624 0.7107 0.195 Uiso 0.5 1 calc R U P D 1
H22B H 0.1333 0.8345 0.6775 0.195 Uiso 0.5 1 calc R U P D 1
H22C H 0.1780 0.7880 0.7139 0.195 Uiso 0.5 1 calc R U P D 1
C19B C 0.133(3) 0.846(4) 0.776(4) 0.131(17) Uani 0.5 1 d D U P D 2
C20B C 0.171(4) 0.791(6) 0.763(6) 0.139(19) Uani 0.5 1 d D U P D 2
H20D H 0.1944 0.8067 0.7293 0.208 Uiso 0.5 1 calc R U P D 2
H20E H 0.1904 0.7803 0.8073 0.208 Uiso 0.5 1 calc R U P D 2
H20F H 0.1525 0.7502 0.7459 0.208 Uiso 0.5 1 calc R U P D 2
C21B C 0.099(4) 0.818(6) 0.828(5) 0.137(19) Uani 0.5 1 d D U P D 2
H21D H 0.0730 0.8526 0.8375 0.205 Uiso 0.5 1 calc R U P D 2
H21E H 0.0817 0.7770 0.8090 0.205 Uiso 0.5 1 calc R U P D 2
H21F H 0.1196 0.8071 0.8704 0.205 Uiso 0.5 1 calc R U P D 2
C22B C 0.100(4) 0.852(6) 0.710(5) 0.130(18) Uani 0.5 1 d D U P D 2
H22D H 0.1208 0.8703 0.6731 0.195 Uiso 0.5 1 calc R U P D 2
H22E H 0.0868 0.8070 0.6957 0.195 Uiso 0.5 1 calc R U P D 2
H22F H 0.0714 0.8830 0.7163 0.195 Uiso 0.5 1 calc R U P D 2
C23 C 0.220(2) 0.926(2) 1.008(2) 0.084(14) Uani 1 1 d D . . . .
C24A C 0.203(2) 0.887(5) 1.078(3) 0.15(2) Uani 0.5 1 d D U P E 1
C25A C 0.165(4) 0.930(7) 1.128(6) 0.15(2) Uani 0.5 1 d D U P E 1
H25A H 0.1574 0.9014 1.1681 0.227 Uiso 0.5 1 calc R U P E 1
H25B H 0.1817 0.9719 1.1443 0.227 Uiso 0.5 1 calc R U P E 1
H25C H 0.1324 0.9407 1.1014 0.227 Uiso 0.5 1 calc R U P E 1
C26A C 0.173(4) 0.820(6) 1.039(5) 0.15(2) Uani 0.5 1 d D U P E 1
H26A H 0.1604 0.7896 1.0747 0.224 Uiso 0.5 1 calc R U P E 1
H26B H 0.1445 0.8357 1.0082 0.224 Uiso 0.5 1 calc R U P E 1
H26C H 0.1976 0.7944 1.0123 0.224 Uiso 0.5 1 calc R U P E 1
C27A C 0.258(3) 0.864(7) 1.121(6) 0.15(2) Uani 0.5 1 d D U P E 1
H27A H 0.2504 0.8399 1.1642 0.226 Uiso 0.5 1 calc R U P E 1
H27B H 0.2776 0.8332 1.0927 0.226 Uiso 0.5 1 calc R U P E 1
H27C H 0.2788 0.9045 1.1333 0.226 Uiso 0.5 1 calc R U P E 1
C24B C 0.203(3) 0.894(5) 1.081(3) 0.15(2) Uani 0.5 1 d D U P E 2
C25B C 0.191(4) 0.938(7) 1.147(6) 0.15(2) Uani 0.5 1 d D U P E 2
H25D H 0.2209 0.9655 1.1615 0.227 Uiso 0.5 1 calc R U P E 2
H25E H 0.1614 0.9680 1.1350 0.227 Uiso 0.5 1 calc R U P E 2
H25F H 0.1825 0.9074 1.1848 0.227 Uiso 0.5 1 calc R U P E 2
C26B C 0.150(3) 0.854(6) 1.067(6) 0.15(2) Uani 0.5 1 d D U P E 2
H26D H 0.1516 0.8244 1.0266 0.224 Uiso 0.5 1 calc R U P E 2
H26E H 0.1429 0.8269 1.1079 0.224 Uiso 0.5 1 calc R U P E 2
H26F H 0.1218 0.8875 1.0580 0.224 Uiso 0.5 1 calc R U P E 2
C27B C 0.237(4) 0.835(6) 1.117(6) 0.15(2) Uani 0.5 1 d D U P E 2
H27D H 0.2477 0.8032 1.0812 0.226 Uiso 0.5 1 calc R U P E 2
H27E H 0.2679 0.8554 1.1409 0.226 Uiso 0.5 1 calc R U P E 2
H27F H 0.2174 0.8106 1.1502 0.226 Uiso 0.5 1 calc R U P E 2
C28 C 0.3451(19) 0.911(2) 0.810(2) 0.071(12) Uani 1 1 d . . . . .
C29 C 0.3801(15) 0.843(2) 0.805(2) 0.097(12) Uani 1 1 d D U . . .
C30A C 0.331(2) 0.802(4) 0.795(4) 0.095(13) Uani 0.5 1 d D U P F 1
H30A H 0.3116 0.8164 0.7521 0.143 Uiso 0.5 1 calc R U P F 1
H30B H 0.3393 0.7531 0.7915 0.143 Uiso 0.5 1 calc R U P F 1
H30C H 0.3098 0.8089 0.8345 0.143 Uiso 0.5 1 calc R U P F 1
C31A C 0.417(2) 0.829(4) 0.868(3) 0.095(13) Uani 0.5 1 d D U P F 1
H31A H 0.3969 0.8143 0.9070 0.143 Uiso 0.5 1 calc R U P F 1
H31B H 0.4410 0.7934 0.8572 0.143 Uiso 0.5 1 calc R U P F 1
H31C H 0.4354 0.8712 0.8812 0.143 Uiso 0.5 1 calc R U P F 1
C32A C 0.402(3) 0.867(4) 0.739(3) 0.101(13) Uani 0.5 1 d D U P F 1
H32A H 0.3741 0.8733 0.7028 0.152 Uiso 0.5 1 calc R U P F 1
H32B H 0.4204 0.9099 0.7471 0.152 Uiso 0.5 1 calc R U P F 1
H32C H 0.4260 0.8322 0.7231 0.152 Uiso 0.5 1 calc R U P F 1
C30B C 0.366(3) 0.792(4) 0.860(3) 0.101(13) Uani 0.5 1 d D U P F 2
H30D H 0.3283 0.7858 0.8567 0.152 Uiso 0.5 1 calc R U P F 2
H30E H 0.3826 0.7485 0.8524 0.152 Uiso 0.5 1 calc R U P F 2
H30F H 0.3768 0.8098 0.9061 0.152 Uiso 0.5 1 calc R U P F 2
C31B C 0.437(2) 0.859(4) 0.803(4) 0.095(13) Uani 0.5 1 d D U P F 2
H31D H 0.4422 0.8916 0.7665 0.143 Uiso 0.5 1 calc R U P F 2
H31E H 0.4499 0.8777 0.8482 0.143 Uiso 0.5 1 calc R U P F 2
H31F H 0.4558 0.8163 0.7945 0.143 Uiso 0.5 1 calc R U P F 2
C32B C 0.367(3) 0.805(4) 0.737(3) 0.095(13) Uani 0.5 1 d D U P F 2
H32D H 0.3751 0.8345 0.6984 0.143 Uiso 0.5 1 calc R U P F 2
H32E H 0.3871 0.7631 0.7366 0.143 Uiso 0.5 1 calc R U P F 2
H32F H 0.3302 0.7942 0.7336 0.143 Uiso 0.5 1 calc R U P F 2
C33 C 0.4510(18) 1.129(3) 0.861(2) 0.079(13) Uani 1 1 d . . . . .
C34 C 0.5062(19) 1.120(3) 0.829(2) 0.107(13) Uani 1 1 d D U . . .
C35A C 0.547(3) 1.143(4) 0.885(4) 0.105(14) Uani 0.5 1 d D U P G 1
H35A H 0.5508 1.1083 0.9214 0.158 Uiso 0.5 1 calc R U P G 1
H35B H 0.5796 1.1497 0.8640 0.158 Uiso 0.5 1 calc R U P G 1
H35C H 0.5359 1.1862 0.9050 0.158 Uiso 0.5 1 calc R U P G 1
C36A C 0.514(4) 1.045(3) 0.811(4) 0.110(13) Uani 0.5 1 d D U P G 1
H36A H 0.5212 1.0187 0.8540 0.164 Uiso 0.5 1 calc R U P G 1
H36B H 0.4833 1.0273 0.7858 0.164 Uiso 0.5 1 calc R U P G 1
H36C H 0.5436 1.0410 0.7822 0.164 Uiso 0.5 1 calc R U P G 1
C37A C 0.495(4) 1.168(4) 0.768(4) 0.109(14) Uani 0.5 1 d D U P G 1
H37A H 0.4905 1.2144 0.7857 0.163 Uiso 0.5 1 calc R U P G 1
H37B H 0.5238 1.1671 0.7382 0.163 Uiso 0.5 1 calc R U P G 1
H37C H 0.4635 1.1533 0.7417 0.163 Uiso 0.5 1 calc R U P G 1
C35B C 0.537(3) 1.185(4) 0.821(4) 0.110(13) Uani 0.5 1 d D U P G 2
H35D H 0.5454 1.2051 0.8672 0.164 Uiso 0.5 1 calc R U P G 2
H35E H 0.5689 1.1743 0.7994 0.164 Uiso 0.5 1 calc R U P G 2
H35F H 0.5166 1.2175 0.7923 0.164 Uiso 0.5 1 calc R U P G 2
C36B C 0.532(4) 1.070(4) 0.882(4) 0.109(14) Uani 0.5 1 d D U P G 2
H36D H 0.5368 1.0922 0.9271 0.163 Uiso 0.5 1 calc R U P G 2
H36E H 0.5096 1.0297 0.8856 0.163 Uiso 0.5 1 calc R U P G 2
H36F H 0.5651 1.0556 0.8661 0.163 Uiso 0.5 1 calc R U P G 2
C37B C 0.495(4) 1.093(4) 0.756(3) 0.105(14) Uani 0.5 1 d D U P G 2
H37D H 0.4755 1.0507 0.7569 0.158 Uiso 0.5 1 calc R U P G 2
H37E H 0.4758 1.1272 0.7278 0.158 Uiso 0.5 1 calc R U P G 2
H37F H 0.5281 1.0841 0.7350 0.158 Uiso 0.5 1 calc R U P G 2
C38 C 0.3518(19) 1.3413(19) 0.857(2) 0.073(12) Uani 1 1 d . . . . .
C39 C 0.3739(13) 1.4054(19) 0.807(2) 0.085(9) Uani 1 1 d D U . . .
C40A C 0.335(2) 1.430(3) 0.753(3) 0.083(8) Uani 0.5 1 d D U P H 1
H40A H 0.3244 1.3930 0.7217 0.124 Uiso 0.5 1 calc R U P H 1
H40B H 0.3045 1.4467 0.7763 0.124 Uiso 0.5 1 calc R U P H 1
H40C H 0.3490 1.4678 0.7273 0.124 Uiso 0.5 1 calc R U P H 1
C41A C 0.390(2) 1.460(3) 0.856(3) 0.083(8) Uani 0.5 1 d D U P H 1
H41A H 0.3606 1.4768 0.8793 0.124 Uiso 0.5 1 calc R U P H 1
H41B H 0.4164 1.4429 0.8900 0.124 Uiso 0.5 1 calc R U P H 1
H41C H 0.4049 1.4983 0.8300 0.124 Uiso 0.5 1 calc R U P H 1
C42A C 0.417(2) 1.378(3) 0.769(3) 0.083(8) Uani 0.5 1 d D U P H 1
H42A H 0.4046 1.3421 0.7373 0.124 Uiso 0.5 1 calc R U P H 1
H42B H 0.4320 1.4153 0.7425 0.124 Uiso 0.5 1 calc R U P H 1
H42C H 0.4436 1.3599 0.8025 0.124 Uiso 0.5 1 calc R U P H 1
C40B C 0.367(2) 1.376(3) 0.736(3) 0.083(8) Uani 0.5 1 d D U P H 2
H40D H 0.3885 1.3353 0.7335 0.124 Uiso 0.5 1 calc R U P H 2
H40E H 0.3310 1.3646 0.7256 0.124 Uiso 0.5 1 calc R U P H 2
H40F H 0.3779 1.4101 0.7024 0.124 Uiso 0.5 1 calc R U P H 2
C41B C 0.343(2) 1.468(3) 0.815(4) 0.083(8) Uani 0.5 1 d D U P H 2
H41D H 0.3072 1.4585 0.8006 0.124 Uiso 0.5 1 calc R U P H 2
H41E H 0.3461 1.4815 0.8641 0.124 Uiso 0.5 1 calc R U P H 2
H41F H 0.3563 1.5043 0.7866 0.124 Uiso 0.5 1 calc R U P H 2
C42B C 0.4283(18) 1.419(3) 0.829(4) 0.083(8) Uani 0.5 1 d D U P H 2
H42D H 0.4485 1.3773 0.8227 0.124 Uiso 0.5 1 calc R U P H 2
H42E H 0.4413 1.4555 0.8000 0.124 Uiso 0.5 1 calc R U P H 2
H42F H 0.4311 1.4327 0.8774 0.124 Uiso 0.5 1 calc R U P H 2
C43 C 0.1474(19) 1.331(3) 0.8657(16) 0.071(12) Uani 1 1 d . . . . .
C44A C 0.123(2) 1.402(4) 0.836(4) 0.098(11) Uani 0.5 1 d D U P I 1
C45A C 0.062(3) 1.417(4) 0.860(4) 0.096(12) Uani 0.5 1 d D U P I 1
H45A H 0.0500 1.4609 0.8405 0.145 Uiso 0.5 1 calc R U P I 1
H45B H 0.0394 1.3805 0.8432 0.145 Uiso 0.5 1 calc R U P I 1
H45C H 0.0630 1.4195 0.9110 0.145 Uiso 0.5 1 calc R U P I 1
C46A C 0.166(3) 1.463(4) 0.863(4) 0.104(13) Uani 0.5 1 d D U P I 1
H46A H 0.1541 1.5078 0.8468 0.155 Uiso 0.5 1 calc R U P I 1
H46B H 0.1707 1.4626 0.9138 0.155 Uiso 0.5 1 calc R U P I 1
H46C H 0.1994 1.4529 0.8438 0.155 Uiso 0.5 1 calc R U P I 1
C47A C 0.125(3) 1.379(4) 0.751(4) 0.101(12) Uani 0.5 1 d D U P I 1
H47A H 0.1117 1.4165 0.7215 0.152 Uiso 0.5 1 calc R U P I 1
H47B H 0.1612 1.3703 0.7417 0.152 Uiso 0.5 1 calc R U P I 1
H47C H 0.1048 1.3380 0.7422 0.152 Uiso 0.5 1 calc R U P I 1
C44B C 0.129(2) 1.399(4) 0.800(3) 0.098(11) Uani 0.5 1 d D U P I 2
C45B C 0.068(3) 1.370(4) 0.756(4) 0.104(13) Uani 0.5 1 d D U P I 2
H45D H 0.0749 1.3422 0.7156 0.155 Uiso 0.5 1 calc R U P I 2
H45E H 0.0487 1.3435 0.7882 0.155 Uiso 0.5 1 calc R U P I 2
H45F H 0.0475 1.4103 0.7402 0.155 Uiso 0.5 1 calc R U P I 2
C46B C 0.119(3) 1.452(4) 0.876(4) 0.101(12) Uani 0.5 1 d D U P I 2
H46D H 0.1529 1.4659 0.8973 0.152 Uiso 0.5 1 calc R U P I 2
H46E H 0.0995 1.4928 0.8614 0.152 Uiso 0.5 1 calc R U P I 2
H46F H 0.1006 1.4260 0.9093 0.152 Uiso 0.5 1 calc R U P I 2
C47B C 0.171(3) 1.439(4) 0.740(4) 0.096(12) Uani 0.5 1 d D U P I 2
H47D H 0.2034 1.4534 0.7652 0.145 Uiso 0.5 1 calc R U P I 2
H47E H 0.1793 1.4063 0.7034 0.145 Uiso 0.5 1 calc R U P I 2
H47F H 0.1542 1.4791 0.7180 0.145 Uiso 0.5 1 calc R U P I 2
C48 C 0.255(2) 0.936(3) 0.6284(15) 0.092(10) Uani 1 1 d D U . . .
H48A H 0.2283 0.9037 0.6415 0.111 Uiso 1 1 calc R U . J 1
H48B H 0.2889 0.9152 0.6421 0.111 Uiso 1 1 calc R U . J 1
C49A C 0.251(11) 0.943(6) 0.5492(16) 0.096(9) Uani 0.5 1 d D U P K 1
H49A H 0.2770 0.9749 0.5333 0.115 Uiso 0.5 1 calc R U P K 1
H49B H 0.2161 0.9596 0.5323 0.115 Uiso 0.5 1 calc R U P K 1
C50A C 0.260(4) 0.870(6) 0.525(4) 0.100(8) Uani 0.5 1 d D U P K 1
H50A H 0.2967 0.8677 0.5143 0.120 Uiso 0.5 1 calc R U P K 1
H50B H 0.2560 0.8400 0.5650 0.120 Uiso 0.5 1 calc R U P K 1
C51A C 0.230(3) 0.837(5) 0.463(3) 0.104(8) Uani 0.5 1 d D U P K 1
H51A H 0.2270 0.7871 0.4722 0.125 Uiso 0.5 1 calc R U P K 1
H51B H 0.1942 0.8554 0.4601 0.125 Uiso 0.5 1 calc R U P K 1
C52A C 0.252(4) 0.846(5) 0.392(3) 0.106(9) Uani 0.5 1 d D U P K 1
H52A H 0.2745 0.8070 0.3836 0.127 Uiso 0.5 1 calc R U P K 1
H52B H 0.2235 0.8465 0.3557 0.127 Uiso 0.5 1 calc R U P K 1
C53A C 0.283(4) 0.912(5) 0.388(4) 0.107(10) Uani 0.5 1 d D U P K 1
H53A H 0.2962 0.9155 0.3414 0.160 Uiso 0.5 1 calc R U P K 1
H53B H 0.2606 0.9515 0.3951 0.160 Uiso 0.5 1 calc R U P K 1
H53C H 0.3117 0.9119 0.4230 0.160 Uiso 0.5 1 calc R U P K 1
C49B C 0.245(11) 0.940(6) 0.5494(18) 0.096(9) Uani 0.5 1 d D U P K 2
H49C H 0.2737 0.9657 0.5301 0.115 Uiso 0.5 1 calc R U P K 2
H49D H 0.2131 0.9660 0.5384 0.115 Uiso 0.5 1 calc R U P K 2
C50B C 0.241(4) 0.870(6) 0.513(4) 0.100(8) Uani 0.5 1 d D U P K 2
H50C H 0.2623 0.8373 0.5408 0.120 Uiso 0.5 1 calc R U P K 2
H50D H 0.2045 0.8547 0.5141 0.120 Uiso 0.5 1 calc R U P K 2
C51B C 0.256(4) 0.868(6) 0.438(3) 0.104(8) Uani 0.5 1 d D U P K 2
H51C H 0.2689 0.8216 0.4306 0.125 Uiso 0.5 1 calc R U P K 2
H51D H 0.2857 0.8993 0.4361 0.125 Uiso 0.5 1 calc R U P K 2
C52B C 0.220(3) 0.885(6) 0.374(3) 0.106(9) Uani 0.5 1 d D U P K 2
H52C H 0.2081 0.9332 0.3750 0.127 Uiso 0.5 1 calc R U P K 2
H52D H 0.1893 0.8546 0.3712 0.127 Uiso 0.5 1 calc R U P K 2
C53B C 0.254(4) 0.872(6) 0.314(4) 0.107(10) Uani 0.5 1 d D U P K 2
H53D H 0.2347 0.8814 0.2699 0.160 Uiso 0.5 1 calc R U P K 2
H53E H 0.2842 0.9023 0.3190 0.160 Uiso 0.5 1 calc R U P K 2
H53F H 0.2656 0.8245 0.3153 0.160 Uiso 0.5 1 calc R U P K 2
C54A C 0.470(4) 1.295(10) 1.012(5) 0.103(8) Uani 0.5 1 d D U P B 1
H54A H 0.4622 1.3351 0.9810 0.124 Uiso 0.5 1 calc R U P B 1
H54B H 0.4930 1.2649 0.9871 0.124 Uiso 0.5 1 calc R U P B 1
C55A C 0.501(3) 1.322(8) 1.077(5) 0.113(8) Uani 0.5 1 d D U P B 1
H55A H 0.4880 1.3666 1.0923 0.135 Uiso 0.5 1 calc R U P B 1
H55B H 0.5012 1.2887 1.1158 0.135 Uiso 0.5 1 calc R U P B 1
C56A C 0.553(3) 1.327(5) 1.045(5) 0.118(8) Uani 0.5 1 d D U P B 1
H56A H 0.5622 1.2858 1.0200 0.141 Uiso 0.5 1 calc R U P B 1
H56B H 0.5812 1.3405 1.0798 0.141 Uiso 0.5 1 calc R U P B 1
C57A C 0.535(2) 1.386(5) 0.997(6) 0.123(8) Uani 0.5 1 d D U P B 1
H57A H 0.5113 1.3687 0.9593 0.147 Uiso 0.5 1 calc R U P B 1
H57B H 0.5165 1.4205 1.0236 0.147 Uiso 0.5 1 calc R U P B 1
C58A C 0.581(3) 1.421(5) 0.966(6) 0.128(9) Uani 0.5 1 d D U P B 1
H58A H 0.5929 1.3917 0.9280 0.153 Uiso 0.5 1 calc R U P B 1
H58B H 0.6098 1.4248 1.0019 0.153 Uiso 0.5 1 calc R U P B 1
C59A C 0.568(4) 1.492(5) 0.936(6) 0.129(13) Uani 0.5 1 d D U P B 1
H59A H 0.5987 1.5118 0.9171 0.194 Uiso 0.5 1 calc R U P B 1
H59B H 0.5404 1.4886 0.8998 0.194 Uiso 0.5 1 calc R U P B 1
H59C H 0.5573 1.5217 0.9737 0.194 Uiso 0.5 1 calc R U P B 1
C54B C 0.465(4) 1.299(10) 0.996(5) 0.103(8) Uani 0.5 1 d D U P B 2
H54C H 0.4497 1.3403 0.9735 0.124 Uiso 0.5 1 calc R U P B 2
H54D H 0.4802 1.2722 0.9593 0.124 Uiso 0.5 1 calc R U P B 2
C55B C 0.510(4) 1.324(7) 1.045(5) 0.113(8) Uani 0.5 1 d D U P B 2
H55C H 0.5277 1.2810 1.0607 0.135 Uiso 0.5 1 calc R U P B 2
H55D H 0.4933 1.3409 1.0863 0.135 Uiso 0.5 1 calc R U P B 2
C56B C 0.554(4) 1.374(6) 1.035(5) 0.118(8) Uani 0.5 1 d D U P B 2
H56C H 0.5843 1.3614 1.0654 0.141 Uiso 0.5 1 calc R U P B 2
H56D H 0.5429 1.4208 1.0484 0.141 Uiso 0.5 1 calc R U P B 2
C57B C 0.567(4) 1.374(5) 0.959(4) 0.123(8) Uani 0.5 1 d D U P B 2
H57C H 0.5845 1.3305 0.9492 0.147 Uiso 0.5 1 calc R U P B 2
H57D H 0.5345 1.3755 0.9288 0.147 Uiso 0.5 1 calc R U P B 2
C58B C 0.601(4) 1.434(6) 0.941(5) 0.128(9) Uani 0.5 1 d D U P B 2
H58C H 0.6340 1.4178 0.9235 0.153 Uiso 0.5 1 calc R U P B 2
H58D H 0.6084 1.4646 0.9807 0.153 Uiso 0.5 1 calc R U P B 2
C59B C 0.567(4) 1.469(7) 0.883(6) 0.129(13) Uani 0.5 1 d D U P B 2
H59D H 0.5855 1.5091 0.8661 0.194 Uiso 0.5 1 calc R U P B 2
H59E H 0.5603 1.4370 0.8442 0.194 Uiso 0.5 1 calc R U P B 2
H59F H 0.5349 1.4833 0.9010 0.194 Uiso 0.5 1 calc R U P B 2
C60 C 0.052(2) 1.273(3) 1.014(3) 0.118(13) Uani 1 1 d . U . . .
H60A H 0.0600 1.3160 0.9909 0.141 Uiso 1 1 calc R U . . .
H60B H 0.0288 1.2469 0.9803 0.141 Uiso 1 1 calc R U . . .
C61 C 0.021(2) 1.290(3) 1.070(3) 0.114(10) Uani 1 1 d D U . . .
H61A H 0.0448 1.2980 1.1121 0.137 Uiso 1 1 calc R U . L 1
H61B H -0.0006 1.2507 1.0800 0.137 Uiso 1 1 calc R U . L 1
C62A C -0.016(4) 1.358(5) 1.060(6) 0.118(9) Uani 0.5 1 d D U P M 1
H62A H 0.0041 1.3977 1.0457 0.142 Uiso 0.5 1 calc R U P M 1
H62B H -0.0319 1.3688 1.1036 0.142 Uiso 0.5 1 calc R U P M 1
C63A C -0.062(4) 1.338(6) 0.996(6) 0.122(9) Uani 0.5 1 d D U P M 1
H63A H -0.0866 1.3031 1.0123 0.146 Uiso 0.5 1 calc R U P M 1
H63B H -0.0472 1.3213 0.9537 0.146 Uiso 0.5 1 calc R U P M 1
C64A C -0.090(5) 1.416(6) 0.986(8) 0.124(10) Uani 0.5 1 d D U P M 1
H64A H -0.1265 1.4072 0.9718 0.149 Uiso 0.5 1 calc R U P M 1
H64B H -0.0890 1.4364 1.0327 0.149 Uiso 0.5 1 calc R U P M 1
C65A C -0.071(5) 1.479(6) 0.932(7) 0.126(12) Uani 0.5 1 d D U P M 1
H65A H -0.0938 1.5187 0.9362 0.189 Uiso 0.5 1 calc R U P M 1
H65B H -0.0356 1.4922 0.9458 0.189 Uiso 0.5 1 calc R U P M 1
H65C H -0.0736 1.4626 0.8843 0.189 Uiso 0.5 1 calc R U P M 1
C62B C -0.038(3) 1.316(7) 1.055(6) 0.118(9) Uani 0.5 1 d D U P M 2
H62C H -0.0481 1.3465 1.0927 0.142 Uiso 0.5 1 calc R U P M 2
H62D H -0.0617 1.2756 1.0539 0.142 Uiso 0.5 1 calc R U P M 2
C63B C -0.045(4) 1.357(7) 0.978(5) 0.122(9) Uani 0.5 1 d D U P M 2
H63C H -0.0441 1.3263 0.9370 0.146 Uiso 0.5 1 calc R U P M 2
H63D H -0.0196 1.3949 0.9739 0.146 Uiso 0.5 1 calc R U P M 2
C64B C -0.105(4) 1.384(5) 0.994(8) 0.124(10) Uani 0.5 1 d D U P M 2
H64C H -0.1147 1.3763 1.0419 0.149 Uiso 0.5 1 calc R U P M 2
H64D H -0.1323 1.3723 0.9583 0.149 Uiso 0.5 1 calc R U P M 2
C65B C -0.073(5) 1.458(6) 0.981(7) 0.126(12) Uani 0.5 1 d D U P M 2
H65D H -0.0964 1.4970 0.9859 0.189 Uiso 0.5 1 calc R U P M 2
H65E H -0.0436 1.4625 1.0152 0.189 Uiso 0.5 1 calc R U P M 2
H65F H -0.0606 1.4586 0.9341 0.189 Uiso 0.5 1 calc R U P M 2
N1 N 0.2502(12) 0.9989(14) 0.6693(13) 0.052(7) Uani 1 1 d . . . . .
N2 N 0.4213(13) 1.258(2) 1.0183(19) 0.084(9) Uani 1 1 d D U . . .
N3 N 0.1027(11) 1.2320(17) 1.0210(16) 0.060(8) Uani 1 1 d D . . . .
O5 O 0.3768(9) 1.1316(13) 0.9784(10) 0.053(6) Uani 1 1 d D . . . .
O6 O 0.3060(8) 1.0557(10) 0.7846(15) 0.056(7) Uani 1 1 d . . . . .
O7 O 0.2016(10) 1.0535(9) 0.7732(11) 0.054(6) Uani 1 1 d D . . . .
O8 O 0.1477(8) 1.1169(13) 0.9761(12) 0.056(5) Uani 1 1 d D U . . .
O9 O 0.2016(10) 1.2445(13) 0.9793(10) 0.061(6) Uani 1 1 d D U . . .
O10 O 0.3198(9) 1.2527(13) 0.9779(11) 0.058(6) Uani 1 1 d D . . . .
N4A N 0.2593(15) 1.256(4) 0.716(3) 0.065(6) Uani 0.5 1 d D U P N 1
O11A O 0.2430(19) 1.232(4) 0.7672(13) 0.061(6) Uani 0.5 1 d D U P N 1
O12A O 0.3049(18) 1.252(3) 0.709(3) 0.069(7) Uani 0.5 1 d D U P N 1
O13A O 0.236(2) 1.301(3) 0.686(3) 0.076(7) Uani 0.5 1 d D U P N 1
N4B N 0.2730(12) 1.259(4) 0.720(3) 0.065(6) Uani 0.5 1 d D U P O 2
O11B O 0.2403(13) 1.236(4) 0.7674(12) 0.061(6) Uani 0.5 1 d D U P O 2
O12B O 0.3251(17) 1.243(3) 0.7287(19) 0.069(7) Uani 0.5 1 d D U P O 2
O13B O 0.2548(14) 1.292(3) 0.660(2) 0.076(7) Uani 0.5 1 d D U P O 2
O15 O 0.1173(9) 1.2928(13) 0.8877(13) 0.057(6) Uani 1 1 d . . . . .
O16 O 0.1968(11) 1.3269(14) 0.8596(17) 0.077(8) Uani 1 1 d . . . . .
O17 O 0.3040(11) 1.3305(14) 0.8519(14) 0.069(8) Uani 1 1 d . . . . .
O18 O 0.3877(8) 1.3044(11) 0.8860(11) 0.048(5) Uani 1 1 d D . . . .
O19 O 0.4435(9) 1.1903(12) 0.8932(14) 0.063(7) Uani 1 1 d . . . . .
O20 O 0.4157(11) 1.0858(16) 0.8533(17) 0.091(11) Uani 1 1 d . . . . .
O21 O 0.3648(9) 0.9532(12) 0.8614(12) 0.053(6) Uani 1 1 d . . . . .
O22 O 0.3072(10) 0.9161(12) 0.7697(12) 0.053(6) Uani 1 1 d . . . . .
O23 O 0.2060(10) 0.9145(11) 0.7669(11) 0.052(6) Uani 1 1 d . . . . .
O24 O 0.1534(11) 0.9430(13) 0.8546(14) 0.070(8) Uani 1 1 d . . . . .
O25 O 0.0943(10) 1.0712(14) 0.8464(15) 0.069(8) Uani 1 1 d . . . . .
O26 O 0.0704(9) 1.1726(15) 0.8908(16) 0.071(8) Uani 1 1 d . . . . .
O27 O 0.1982(11) 0.9865(13) 0.9985(12) 0.069(7) Uani 1 1 d D . . . .
O28A O 0.2614(11) 0.9046(17) 0.986(2) 0.051(8) Uiso 0.5 1 d D . P E 1
O28B O 0.2447(17) 0.8934(16) 0.9650(19) 0.051(8) Uiso 0.5 1 d D . P E 2
Co1 Co 0.25516(18) 0.9872(2) 0.7725(2) 0.0440(10) Uani 1 1 d . . . O 2
Co2 Co 0.38098(18) 1.2200(3) 0.9354(2) 0.0488(11) Uani 1 1 d . . . O 2
Co3 Co 0.13557(19) 1.2082(3) 0.9362(2) 0.0521(12) Uani 1 1 d . U . O 2
Dy1 Dy 0.18355(6) 1.05449(9) 0.89289(9) 0.0477(4) Uani 1 1 d . . . O 2
Dy2 Dy 0.33481(6) 1.06319(9) 0.89399(8) 0.0455(4) Uani 1 1 d . . . O 2
Dy3 Dy 0.25525(6) 1.23681(8) 0.88973(8) 0.0416(4) Uani 1 1 d D . . O 2
O3 O 0.3363(8) 1.1869(9) 0.8645(8) 0.040(5) Uani 1 1 d D . . O 2
H1O3 H 0.3345 1.1931 0.8173 0.060 Uiso 1 1 d DR U . O 2
O4 O 0.2562(9) 0.9918(10) 0.8735(9) 0.047(5) Uani 1 1 d D . . O 2
H1O4 H 0.2589 0.9617 0.9118 0.070 Uiso 1 1 d DR U . O 2
O1 O 0.2587(8) 1.1207(11) 0.9303(9) 0.042(5) Uani 1 1 d D . . O 2
H1O1 H 0.2599 1.1216 0.9782 0.063 Uiso 1 1 d DR U . O 2
O2 O 0.1746(8) 1.1770(10) 0.8596(11) 0.050(6) Uani 1 1 d D . . O 2
H1O2 H 0.1599 1.1865 0.8159 0.074 Uiso 1 1 d DR U . O 2
O14 O 0.3319(10) 0.9997(14) 1.0027(11) 0.082(9) Uani 1 1 d D . . O 2
H141 H 0.3148 0.9579 0.9934 0.123 Uiso 1 1 d DR U . O 2
H142 H 0.3108 1.0313 1.0227 0.123 Uiso 1 1 d DR U . O 2
O29A O 0.2648(14) 1.075(2) 1.086(2) 0.079(12) Uiso 0.5 1 d D . P P 1
H129 H 0.2614 1.1376 1.0811 0.118 Uiso 0.5 1 d DR U P P 1
H229 H 0.2310 1.0551 1.0697 0.118 Uiso 0.5 1 d DR U P P 1
O29B O 0.2856(15) 1.0964(17) 1.0716(13) 0.079(12) Uiso 0.5 1 d D . P Q 2
H329 H 0.2665 1.1327 1.0908 0.118 Uiso 0.5 1 d DR U P Q 2
H429 H 0.2520 1.0576 1.0694 0.118 Uiso 0.5 1 d DR U P Q 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
C1A C2A 1.40(5) . ?
C1A O8 1.60(8) . ?
C2A N3 1.43(7) . ?
C3A N3 1.50(6) . ?
C3A C4A 1.53(6) . ?
C4A O9 1.44(4) . ?
C1B C2B 1.40(6) . ?
C1B O8 1.42(7) . ?
C2B N3 1.67(8) . ?
C3B N3 1.50(6) . ?
C3B C4B 1.53(6) . ?
C4B O9 1.45(4) . ?
C5A C6A 1.39(7) . ?
C5A O10 1.41(5) . ?
C6A N2 1.55(7) . ?
C7A C8A 1.51(7) . ?
C7A N2 1.64(6) . ?
C8A O5 1.39(5) . ?
C5B C6B 1.39(7) . ?
C5B O10 1.41(5) . ?
C6B N2 1.55(7) . ?
C7B C8B 1.51(7) . ?
C7B N2 1.64(6) . ?
C8B O5 1.39(5) . ?
C9 O7 1.34(3) . ?
C9 C10 1.37(5) . ?
C10 N1 1.59(5) . ?
C11 C12 1.39(5) . ?
C11 O6 1.41(4) . ?
C12 N1 1.62(5) . ?
C13 O25 1.22(5) . ?
C13 O26 1.23(5) . ?
C13 C14B 1.30(8) . ?
C13 C14A 1.67(8) . ?
C14A C16A 1.46(6) . ?
C14A C17A 1.46(6) . ?
C14A C15A 1.46(6) . ?
C14B C15B 1.62(7) . ?
C14B C16B 1.62(7) . ?
C14B C17B 1.62(7) . ?
C18 O24 1.22(5) . ?
C18 O23 1.29(4) . ?
C18 C19B 1.54(6) . ?
C18 C19A 1.54(6) . ?
C19A C20A 1.60(7) . ?
C19A C21A 1.60(7) . ?
C19A C22A 1.60(7) . ?
C19B C21B 1.46(7) . ?
C19B C20B 1.46(7) . ?
C19B C22B 1.46(7) . ?
C23 O28A 1.23(5) . ?
C23 O28B 1.23(5) . ?
C23 O27 1.30(5) . ?
C23 C24A 1.60(6) . ?
C23 C24B 1.60(6) . ?
C24A C25A 1.64(8) . ?
C24A C26A 1.64(8) . ?
C24A C27A 1.64(8) . ?
C24B C25B 1.55(7) . ?
C24B C26B 1.55(8) . ?
C24B C27B 1.56(7) . ?
C28 O22 1.19(5) . ?
C28 O21 1.33(4) . ?
C28 C29 1.60(6) . ?
C29 C30B 1.48(4) . ?
C29 C31A 1.48(4) . ?
C29 C32A 1.48(4) . ?
C29 C30A 1.49(4) . ?
C29 C31B 1.49(4) . ?
C29 C32B 1.49(4) . ?
C33 O20 1.22(5) . ?
C33 O19 1.35(5) . ?
C33 C34 1.58(6) . ?
C34 C37A 1.49(4) . ?
C34 C37B 1.49(4) . ?
C34 C36A 1.49(4) . ?
C34 C35B 1.49(4) . ?
C34 C35A 1.49(4) . ?
C34 C36B 1.49(4) . ?
C38 O17 1.23(5) . ?
C38 O18 1.25(5) . ?
C38 C39 1.68(5) . ?
C39 C41B 1.44(3) . ?
C39 C42B 1.44(3) . ?
C39 C40B 1.44(3) . ?
C39 C41A 1.45(3) . ?
C39 C42A 1.45(3) . ?
C39 C40A 1.45(3) . ?
C43 O15 1.16(5) . ?
C43 O16 1.27(5) . ?
C43 C44A 1.59(10) . ?
C43 C44B 1.84(9) . ?
C44A C47A 1.66(5) . ?
C44A C45A 1.66(5) . ?
C44A C46A 1.67(5) . ?
C44B C45B 1.79(6) . ?
C44B C46B 1.80(6) . ?
C44B C47B 1.80(6) . ?
C48 N1 1.44(5) . ?
C48 C49A 1.498(16) . ?
C48 C49B 1.499(16) . ?
C49A C50A 1.500(14) . ?
C50A C51A 1.499(14) . ?
C51A C52A 1.498(13) . ?
C52A C53A 1.496(14) . ?
C49B C50B 1.500(14) . ?
C50B C51B 1.499(14) . ?
C51B C52B 1.50(2) . ?
C52B C53B 1.50(2) . ?
C54A N2 1.44(6) . ?
C54A C55A 1.504(14) . ?
C55A C56A 1.503(14) . ?
C56A C57A 1.504(14) . ?
C57A C58A 1.502(14) . ?
C58A C59A 1.503(14) . ?
C54B N2 1.44(6) . ?
C54B C55B 1.501(14) . ?
C55B C56B 1.503(14) . ?
C56B C57B 1.503(14) . ?
C57B C58B 1.502(14) . ?
C58B C59B 1.502(14) . ?
C60 C61 1.41(6) . ?
C60 N3 1.51(6) . ?
C61 C62B 1.61(8) . ?
C61 C62A 1.61(8) . ?
C62A C63A 1.66(5) . ?
C63A C64A 1.67(5) . ?
C64A C65A 1.67(5) . ?
C62B C63B 1.66(5) . ?
C63B C64B 1.67(5) . ?
C64B C65B 1.67(5) . ?
N1 Co1 1.96(3) . ?
N2 Co2 1.96(3) . ?
N3 Co3 1.92(3) . ?
O5 Co2 1.89(2) . ?
O5 Dy2 2.28(2) . ?
O6 Co1 1.85(2) . ?
O6 Dy2 2.15(3) . ?
O7 Co1 1.866(19) . ?
O7 Dy1 2.34(2) . ?
O8 Co3 1.92(3) . ?
O8 Dy1 2.22(2) . ?
O9 Co3 1.95(2) . ?
O9 Dy3 2.26(2) . ?
O10 Co2 1.91(2) . ?
O10 Dy3 2.28(2) . ?
N4A O11A 1.17(3) . ?
N4A O13A 1.18(3) . ?
N4A O12A 1.18(3) . ?
N4B O11B 1.34(2) . ?
N4B O13B 1.35(2) . ?
N4B O12B 1.36(2) . ?
O11B Dy3 2.32(2) . ?
O15 Co3 1.91(2) . ?
O16 Dy3 2.33(3) . ?
O17 Dy3 2.33(2) . ?
O18 Co2 1.88(2) . ?
O19 Co2 1.92(3) . ?
O20 Dy2 2.29(3) . ?
O21 Dy2 2.34(2) . ?
O22 Co1 1.91(2) . ?
O23 Co1 1.87(2) . ?
O24 Dy1 2.37(2) . ?
O25 Dy1 2.41(2) . ?
O26 Co3 1.94(3) . ?
O27 Dy1 2.39(2) . ?
Co1 O4 1.910(18) . ?
Co1 Dy1 3.279(4) . ?
Co1 Dy2 3.299(5) . ?
Co2 O3 1.814(18) . ?
Co2 Dy3 3.281(5) . ?
Co2 Dy2 3.304(5) . ?
Co3 O2 1.909(19) . ?
Co3 Dy3 3.282(5) . ?
Co3 Dy1 3.316(5) . ?
Dy1 O4 2.26(2) . ?
Dy1 O1 2.37(2) . ?
Dy1 O2 2.44(2) . ?
Dy1 Dy2 3.862(2) . ?
Dy1 Dy3 3.949(2) . ?
Dy2 O1 2.37(2) . ?
Dy2 O14 2.39(2) . ?
Dy2 O4 2.44(2) . ?
Dy2 O3 2.439(17) . ?
Dy2 Dy3 3.898(2) . ?
Dy3 O1 2.35(2) . ?
Dy3 O3 2.356(19) . ?
Dy3 O2 2.39(2) . ?

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
C2A C1A O8 106(5) . . ?
C1A C2A N3 115(5) . . ?
N3 C3A C4A 105(5) . . ?
O9 C4A C3A 109(6) . . ?
C2B C1B O8 118(5) . . ?
C1B C2B N3 103(5) . . ?
N3 C3B C4B 106(5) . . ?
O9 C4B C3B 110(6) . . ?
C6A C5A O10 116(6) . . ?
C5A C6A N2 113(6) . . ?
C8A C7A N2 121(6) . . ?
O5 C8A C7A 107(6) . . ?
C6B C5B O10 107(6) . . ?
C5B C6B N2 116(7) . . ?
C8B C7B N2 109(6) . . ?
O5 C8B C7B 119(6) . . ?
O7 C9 C10 119(3) . . ?
C9 C10 N1 108(3) . . ?
C12 C11 O6 116(3) . . ?
C11 C12 N1 113(3) . . ?
O25 C13 O26 129(3) . . ?
O25 C13 C14B 116(5) . . ?
O26 C13 C14B 113(5) . . ?
O25 C13 C14A 111(4) . . ?
O26 C13 C14A 118(4) . . ?
C16A C14A C17A 111(3) . . ?
C16A C14A C15A 112(3) . . ?
C17A C14A C15A 112(3) . . ?
C16A C14A C13 105(6) . . ?
C17A C14A C13 107(5) . . ?
C15A C14A C13 110(5) . . ?
C13 C14B C15B 120(6) . . ?
C13 C14B C16B 115(7) . . ?
C15B C14B C16B 100(4) . . ?
C13 C14B C17B 119(6) . . ?
C15B C14B C17B 100(4) . . ?
C16B C14B C17B 100(4) . . ?
O24 C18 O23 129(4) . . ?
O24 C18 C19B 122(4) . . ?
O23 C18 C19B 108(4) . . ?
O24 C18 C19A 117(4) . . ?
O23 C18 C19A 114(4) . . ?
C18 C19A C20A 108(7) . . ?
C18 C19A C21A 111(6) . . ?
C20A C19A C21A 107(4) . . ?
C18 C19A C22A 117(6) . . ?
C20A C19A C22A 107(4) . . ?
C21A C19A C22A 107(3) . . ?
C21B C19B C20B 106(4) . . ?
C21B C19B C22B 106(4) . . ?
C20B C19B C22B 106(4) . . ?
C21B C19B C18 111(7) . . ?
C20B C19B C18 103(6) . . ?
C22B C19B C18 123(7) . . ?
O28A C23 O27 128(4) . . ?
O28B C23 O27 127(4) . . ?
O28A C23 C24A 114(5) . . ?
O27 C23 C24A 113(5) . . ?
O28B C23 C24B 124(5) . . ?
O27 C23 C24B 109(5) . . ?
C23 C24A C25A 117(7) . . ?
C23 C24A C26A 98(6) . . ?
C25A C24A C26A 112(3) . . ?
C23 C24A C27A 106(6) . . ?
C25A C24A C27A 112(3) . . ?
C26A C24A C27A 112(3) . . ?
C25B C24B C26B 101(4) . . ?
C25B C24B C27B 100(4) . . ?
C26B C24B C27B 101(4) . . ?
C25B C24B C23 124(7) . . ?
C26B C24B C23 109(6) . . ?
C27B C24B C23 118(6) . . ?
O22 C28 O21 132(4) . . ?
O22 C28 C29 117(3) . . ?
O21 C28 C29 110(4) . . ?
C31A C29 C32A 119(2) . . ?
C31A C29 C30A 119(2) . . ?
C32A C29 C30A 114.7(16) . . ?
C30B C29 C31B 116(3) . . ?
C30B C29 C32B 103(4) . . ?
C31B C29 C32B 104(4) . . ?
C30B C29 C28 110(4) . . ?
C31A C29 C28 115(4) . . ?
C32A C29 C28 92(4) . . ?
C30A C29 C28 88(4) . . ?
C31B C29 C28 113(4) . . ?
C32B C29 C28 111(4) . . ?
O20 C33 O19 121(4) . . ?
O20 C33 C34 124(4) . . ?
O19 C33 C34 115(4) . . ?
C37A C34 C36A 116(3) . . ?
C37B C34 C35B 105(4) . . ?
C37A C34 C35A 116.5(17) . . ?
C36A C34 C35A 110(4) . . ?
C37B C34 C36B 116(2) . . ?
C35B C34 C36B 113(3) . . ?
C37A C34 C33 95(5) . . ?
C37B C34 C33 106(5) . . ?
C36A C34 C33 109(5) . . ?
C35B C34 C33 116(5) . . ?
C35A C34 C33 107(5) . . ?
C36B C34 C33 100(5) . . ?
O17 C38 O18 129(4) . . ?
O17 C38 C39 117(4) . . ?
O18 C38 C39 114(4) . . ?
C41B C39 C42B 110(3) . . ?
C41B C39 C40B 113(2) . . ?
C42B C39 C40B 113(2) . . ?
C41A C39 C42A 112(2) . . ?
C41A C39 C40A 111(3) . . ?
C42A C39 C40A 107(3) . . ?
C41B C39 C38 110(4) . . ?
C42B C39 C38 109(4) . . ?
C40B C39 C38 103(4) . . ?
C41A C39 C38 105(4) . . ?
C42A C39 C38 108(4) . . ?
C40A C39 C38 113(4) . . ?
O15 C43 O16 133(4) . . ?
O15 C43 C44A 114(4) . . ?
O16 C43 C44A 113(4) . . ?
O15 C43 C44B 123(4) . . ?
O16 C43 C44B 101(4) . . ?
C43 C44A C47A 94(4) . . ?
C43 C44A C45A 114(5) . . ?
C47A C44A C45A 114(3) . . ?
C43 C44A C46A 104(5) . . ?
C47A C44A C46A 114(3) . . ?
C45A C44A C46A 114(3) . . ?
C45B C44B C46B 112(3) . . ?
C45B C44B C47B 112(3) . . ?
C46B C44B C47B 112(3) . . ?
C45B C44B C43 106(4) . . ?
C46B C44B C43 84(4) . . ?
C47B C44B C43 126(5) . . ?
N1 C48 C49A 117(5) . . ?
N1 C48 C49B 119(5) . . ?
C48 C49A C50A 103(5) . . ?
C51A C50A C49A 124(10) . . ?
C52A C51A C50A 115(6) . . ?
C53A C52A C51A 113(3) . . ?
C48 C49B C50B 114(6) . . ?
C51B C50B C49B 116(8) . . ?
C50B C51B C52B 125(7) . . ?
C51B C52B C53B 102(6) . . ?
N2 C54A C55A 120(7) . . ?
C56A C55A C54A 97(6) . . ?
C55A C56A C57A 93(7) . . ?
C58A C57A C56A 111(3) . . ?
C57A C58A C59A 113(3) . . ?
N2 C54B C55B 124(6) . . ?
C54B C55B C56B 132(8) . . ?
C55B C56B C57B 110(7) . . ?
C58B C57B C56B 113(3) . . ?
C57B C58B C59B 101(8) . . ?
C61 C60 N3 125(5) . . ?
C60 C61 C62B 121(6) . . ?
C60 C61 C62A 117(6) . . ?
C61 C62A C63A 107(7) . . ?
C62A C63A C64A 99(9) . . ?
C65A C64A C63A 126(9) . . ?
C61 C62B C63B 109(6) . . ?
C62B C63B C64B 91(7) . . ?
C63B C64B C65B 77(8) . . ?
C48 N1 C10 110(3) . . ?
C48 N1 C12 113(3) . . ?
C10 N1 C12 110(3) . . ?
C48 N1 Co1 116(2) . . ?
C10 N1 Co1 105(2) . . ?
C12 N1 Co1 101(2) . . ?
C54A N2 C6A 107(9) . . ?
C54B N2 C6B 139(9) . . ?
C54A N2 C7A 117(8) . . ?
C6A N2 C7A 101(6) . . ?
C54B N2 C7B 104(8) . . ?
C6B N2 C7B 94(6) . . ?
C54B N2 Co2 110(4) . . ?
C6B N2 Co2 101(4) . . ?
C7B N2 Co2 102(4) . . ?
C2A N3 C3A 107(5) . . ?
C2A N3 C60 109(4) . . ?
C3B N3 C60 118(6) . . ?
C3A N3 C60 105(6) . . ?
C3B N3 C2B 109(5) . . ?
C60 N3 C2B 97(3) . . ?
C3B N3 Co3 109(4) . . ?
C60 N3 Co3 118(3) . . ?
C2B N3 Co3 103(2) . . ?
C8B O5 Co2 110(4) . . ?
C8B O5 Dy2 140(4) . . ?
Co2 O5 Dy2 104.7(8) . . ?
C11 O6 Co1 108(2) . . ?
C11 O6 Dy2 133.7(18) . . ?
Co1 O6 Dy2 110.9(13) . . ?
C9 O7 Co1 113.8(18) . . ?
C9 O7 Dy1 142.6(19) . . ?
Co1 O7 Dy1 101.8(9) . . ?
C1B O8 Co3 109(2) . . ?
C1B O8 Dy1 142(3) . . ?
Co3 O8 Dy1 106.0(9) . . ?
C4B O9 Co3 106(3) . . ?
C4B O9 Dy3 143(3) . . ?
Co3 O9 Dy3 102.4(9) . . ?
C5B O10 Co2 115(3) . . ?
C5B O10 Dy3 142(3) . . ?
Co2 O10 Dy3 102.6(9) . . ?
O11A N4A O13A 119(3) . . ?
O11A N4A O12A 118(2) . . ?
O13A N4A O12A 118(2) . . ?
O11B N4B O13B 121.3(14) . . ?
O11B N4B O12B 119.4(14) . . ?
O13B N4B O12B 119.1(13) . . ?
N4B O11B Dy3 127(3) . . ?
C43 O15 Co3 124(3) . . ?
C43 O16 Dy3 130(3) . . ?
C38 O17 Dy3 131(3) . . ?
C38 O18 Co2 128(2) . . ?
C33 O19 Co2 127(3) . . ?
C33 O20 Dy2 140(3) . . ?
C28 O21 Dy2 128(2) . . ?
C28 O22 Co1 125(3) . . ?
C18 O23 Co1 127(2) . . ?
C18 O24 Dy1 130(2) . . ?
C13 O25 Dy1 130(2) . . ?
C13 O26 Co3 128(2) . . ?
C23 O27 Dy1 130(2) . . ?
O6 Co1 O7 91.3(10) . . ?
O6 Co1 O23 175.4(11) . . ?
O7 Co1 O23 91.1(10) . . ?
O6 Co1 O22 91.6(10) . . ?
O7 Co1 O22 176.9(11) . . ?
O23 Co1 O22 86.0(10) . . ?
O6 Co1 O4 83.2(11) . . ?
O7 Co1 O4 85.5(9) . . ?
O23 Co1 O4 93.1(9) . . ?
O22 Co1 O4 95.7(9) . . ?
O6 Co1 N1 92.3(12) . . ?
O7 Co1 N1 86.1(11) . . ?
O23 Co1 N1 91.8(11) . . ?
O22 Co1 N1 93.0(11) . . ?
O4 Co1 N1 170.4(11) . . ?
O6 Co1 Dy1 93.1(8) . . ?
O7 Co1 Dy1 44.3(6) . . ?
O23 Co1 Dy1 85.9(7) . . ?
O22 Co1 Dy1 136.3(7) . . ?
O4 Co1 Dy1 42.1(7) . . ?
N1 Co1 Dy1 130.2(9) . . ?
O6 Co1 Dy2 37.5(9) . . ?
O7 Co1 Dy2 96.4(7) . . ?
O23 Co1 Dy2 138.2(7) . . ?
O22 Co1 Dy2 86.5(7) . . ?
O4 Co1 Dy2 47.0(7) . . ?
N1 Co1 Dy2 129.6(8) . . ?
Dy1 Co1 Dy2 71.90(9) . . ?
O3 Co2 O18 90.5(7) . . ?
O3 Co2 O5 87.3(9) . . ?
O18 Co2 O5 175.2(10) . . ?
O3 Co2 O10 86.3(9) . . ?
O18 Co2 O10 91.7(10) . . ?
O5 Co2 O10 92.4(11) . . ?
O3 Co2 O19 95.0(9) . . ?
O18 Co2 O19 86.7(10) . . ?
O5 Co2 O19 89.2(11) . . ?
O10 Co2 O19 178.0(11) . . ?
O3 Co2 N2 172.8(12) . . ?
O18 Co2 N2 90.7(14) . . ?
O5 Co2 N2 92.0(14) . . ?
O10 Co2 N2 86.6(12) . . ?
O19 Co2 N2 92.2(13) . . ?
O3 Co2 Dy3 44.4(6) . . ?
O18 Co2 Dy3 84.6(7) . . ?
O5 Co2 Dy3 96.8(7) . . ?
O10 Co2 Dy3 42.7(7) . . ?
O19 Co2 Dy3 138.2(8) . . ?
N2 Co2 Dy3 128.7(11) . . ?
O3 Co2 Dy2 46.5(6) . . ?
O18 Co2 Dy2 135.1(6) . . ?
O5 Co2 Dy2 41.8(6) . . ?
O10 Co2 Dy2 96.3(7) . . ?
O19 Co2 Dy2 85.6(7) . . ?
N2 Co2 Dy2 133.7(13) . . ?
Dy3 Co2 Dy2 72.60(10) . . ?
O15 Co3 O2 91.4(10) . . ?
O15 Co3 N3 95.3(13) . . ?
O2 Co3 N3 172.3(11) . . ?
O15 Co3 O8 172.4(11) . . ?
O2 Co3 O8 86.3(9) . . ?
N3 Co3 O8 87.5(12) . . ?
O15 Co3 O26 85.0(12) . . ?
O2 Co3 O26 91.8(10) . . ?
N3 Co3 O26 92.4(12) . . ?
O8 Co3 O26 87.8(11) . . ?
O15 Co3 O9 94.1(10) . . ?
O2 Co3 O9 87.0(9) . . ?
N3 Co3 O9 88.9(11) . . ?
O8 Co3 O9 92.9(10) . . ?
O26 Co3 O9 178.5(11) . . ?
O15 Co3 Dy3 86.0(8) . . ?
O2 Co3 Dy3 46.0(6) . . ?
N3 Co3 Dy3 130.8(9) . . ?
O8 Co3 Dy3 97.5(6) . . ?
O26 Co3 Dy3 136.5(8) . . ?
O9 Co3 Dy3 42.2(7) . . ?
O15 Co3 Dy1 136.1(8) . . ?
O2 Co3 Dy1 46.7(6) . . ?
N3 Co3 Dy1 127.5(10) . . ?
O8 Co3 Dy1 40.1(6) . . ?
O26 Co3 Dy1 84.1(8) . . ?
O9 Co3 Dy1 95.6(8) . . ?
Dy3 Co3 Dy1 73.52(10) . . ?
O8 Dy1 O4 141.6(8) . . ?
O8 Dy1 O7 143.8(7) . . ?
O4 Dy1 O7 67.7(7) . . ?
O8 Dy1 O1 82.2(8) . . ?
O4 Dy1 O1 71.2(7) . . ?
O7 Dy1 O1 94.8(8) . . ?
O8 Dy1 O24 124.1(9) . . ?
O4 Dy1 O24 73.9(9) . . ?
O7 Dy1 O24 77.2(8) . . ?
O1 Dy1 O24 144.6(9) . . ?
O8 Dy1 O27 75.6(9) . . ?
O4 Dy1 O27 76.3(8) . . ?
O7 Dy1 O27 140.6(8) . . ?
O1 Dy1 O27 88.1(7) . . ?
O24 Dy1 O27 78.0(9) . . ?
O8 Dy1 O25 76.1(9) . . ?
O4 Dy1 O25 141.1(8) . . ?
O7 Dy1 O25 83.8(9) . . ?
O1 Dy1 O25 139.9(8) . . ?
O24 Dy1 O25 74.3(10) . . ?
O27 Dy1 O25 117.8(10) . . ?
O8 Dy1 O2 68.2(8) . . ?
O4 Dy1 O2 122.3(7) . . ?
O7 Dy1 O2 77.3(6) . . ?
O1 Dy1 O2 67.6(7) . . ?
O24 Dy1 O2 140.2(9) . . ?
O27 Dy1 O2 138.3(7) . . ?
O25 Dy1 O2 73.0(8) . . ?
O8 Dy1 Co1 168.2(6) . . ?
O4 Dy1 Co1 34.5(5) . . ?
O7 Dy1 Co1 33.8(5) . . ?
O1 Dy1 Co1 86.5(5) . . ?
O24 Dy1 Co1 67.5(6) . . ?
O27 Dy1 Co1 107.6(7) . . ?
O25 Dy1 Co1 111.0(6) . . ?
O2 Dy1 Co1 104.3(5) . . ?
O8 Dy1 Co3 33.9(6) . . ?
O4 Dy1 Co3 146.5(5) . . ?
O7 Dy1 Co3 110.3(4) . . ?
O1 Dy1 Co3 75.8(5) . . ?
O24 Dy1 Co3 139.5(7) . . ?
O27 Dy1 Co3 108.5(6) . . ?
O25 Dy1 Co3 67.4(6) . . ?
O2 Dy1 Co3 34.7(5) . . ?
Co1 Dy1 Co3 138.92(13) . . ?
O8 Dy1 Dy2 115.7(6) . . ?
O4 Dy1 Dy2 36.2(5) . . ?
O7 Dy1 Dy2 75.1(6) . . ?
O1 Dy1 Dy2 35.5(5) . . ?
O24 Dy1 Dy2 110.1(7) . . ?
O27 Dy1 Dy2 85.4(6) . . ?
O25 Dy1 Dy2 156.5(7) . . ?
O2 Dy1 Dy2 92.0(5) . . ?
Co1 Dy1 Dy2 54.29(9) . . ?
Co3 Dy1 Dy2 110.25(10) . . ?
O8 Dy1 Dy3 75.4(6) . . ?
O4 Dy1 Dy3 94.7(5) . . ?
O7 Dy1 Dy3 82.6(5) . . ?
O1 Dy1 Dy3 33.2(5) . . ?
O24 Dy1 Dy3 159.4(6) . . ?
O27 Dy1 Dy3 116.7(6) . . ?
O25 Dy1 Dy3 107.7(7) . . ?
O2 Dy1 Dy3 34.7(5) . . ?
Co1 Dy1 Dy3 93.26(9) . . ?
Co3 Dy1 Dy3 52.84(9) . . ?
Dy2 Dy1 Dy3 59.86(4) . . ?
O6 Dy2 O5 145.7(8) . . ?
O6 Dy2 O20 87.0(10) . . ?
O5 Dy2 O20 74.6(9) . . ?
O6 Dy2 O21 77.5(8) . . ?
O5 Dy2 O21 123.9(8) . . ?
O20 Dy2 O21 76.4(10) . . ?
O6 Dy2 O1 94.3(7) . . ?
O5 Dy2 O1 83.4(8) . . ?
O20 Dy2 O1 141.4(10) . . ?
O21 Dy2 O1 141.5(8) . . ?
O6 Dy2 O14 139.7(8) . . ?
O5 Dy2 O14 74.4(8) . . ?
O20 Dy2 O14 117.8(11) . . ?
O21 Dy2 O14 78.4(8) . . ?
O1 Dy2 O14 85.0(8) . . ?
O6 Dy2 O4 65.6(7) . . ?
O5 Dy2 O4 141.0(7) . . ?
O20 Dy2 O4 143.4(8) . . ?
O21 Dy2 O4 74.5(7) . . ?
O1 Dy2 O4 68.1(7) . . ?
O14 Dy2 O4 77.1(7) . . ?
O6 Dy2 O3 81.6(7) . . ?
O5 Dy2 O3 65.5(7) . . ?
O20 Dy2 O3 73.2(10) . . ?
O21 Dy2 O3 143.8(7) . . ?
O1 Dy2 O3 68.9(7) . . ?
O14 Dy2 O3 133.8(7) . . ?
O4 Dy2 O3 122.4(7) . . ?
O6 Dy2 Co1 31.6(6) . . ?
O5 Dy2 Co1 168.6(6) . . ?
O20 Dy2 Co1 112.1(7) . . ?
O21 Dy2 Co1 67.4(5) . . ?
O1 Dy2 Co1 85.9(5) . . ?
O14 Dy2 Co1 108.6(6) . . ?
O4 Dy2 Co1 35.0(4) . . ?
O3 Dy2 Co1 106.8(4) . . ?
O6 Dy2 Co2 112.4(6) . . ?
O5 Dy2 Co2 33.5(5) . . ?
O20 Dy2 Co2 66.0(7) . . ?
O21 Dy2 Co2 139.9(6) . . ?
O1 Dy2 Co2 78.1(5) . . ?
O14 Dy2 Co2 106.9(6) . . ?
O4 Dy2 Co2 145.6(5) . . ?
O3 Dy2 Co2 32.6(4) . . ?
Co1 Dy2 Co2 139.40(12) . . ?
O6 Dy2 Dy1 73.5(6) . . ?
O5 Dy2 Dy1 116.8(6) . . ?
O20 Dy2 Dy1 158.2(9) . . ?
O21 Dy2 Dy1 107.7(6) . . ?
O1 Dy2 Dy1 35.4(5) . . ?
O14 Dy2 Dy1 83.8(6) . . ?
O4 Dy2 Dy1 33.2(5) . . ?
O3 Dy2 Dy1 94.1(5) . . ?
Co1 Dy2 Dy1 53.81(8) . . ?
Co2 Dy2 Dy1 112.37(10) . . ?
O6 Dy2 Dy3 83.9(5) . . ?
O5 Dy2 Dy3 75.0(6) . . ?
O20 Dy2 Dy3 108.1(9) . . ?
O21 Dy2 Dy3 160.6(5) . . ?
O1 Dy2 Dy3 34.3(5) . . ?
O14 Dy2 Dy3 113.9(6) . . ?
O4 Dy2 Dy3 93.1(5) . . ?
O3 Dy2 Dy3 34.9(4) . . ?
Co1 Dy2 Dy3 93.87(9) . . ?
Co2 Dy2 Dy3 53.43(9) . . ?
Dy1 Dy2 Dy3 61.17(4) . . ?
O9 Dy3 O10 83.5(8) . . ?
O9 Dy3 O11B 133.1(11) . . ?
O10 Dy3 O11B 142.3(9) . . ?
O9 Dy3 O17 123.1(10) . . ?
O10 Dy3 O17 75.3(9) . . ?
O11B Dy3 O17 75.7(14) . . ?
O9 Dy3 O16 73.9(9) . . ?
O10 Dy3 O16 119.9(10) . . ?
O11B Dy3 O16 72.6(19) . . ?
O17 Dy3 O16 72.5(10) . . ?
O9 Dy3 O1 80.1(8) . . ?
O10 Dy3 O1 83.1(8) . . ?
O11B Dy3 O1 108.6(18) . . ?
O17 Dy3 O1 145.2(9) . . ?
O16 Dy3 O1 142.2(8) . . ?
O9 Dy3 O3 139.9(7) . . ?
O10 Dy3 O3 66.6(7) . . ?
O11B Dy3 O3 83.2(14) . . ?
O17 Dy3 O3 75.9(9) . . ?
O16 Dy3 O3 144.0(8) . . ?
O1 Dy3 O3 70.6(6) . . ?
O9 Dy3 O2 69.7(8) . . ?
O10 Dy3 O2 143.5(8) . . ?
O11B Dy3 O2 71.3(7) . . ?
O17 Dy3 O2 140.1(9) . . ?
O16 Dy3 O2 76.7(8) . . ?
O1 Dy3 O2 68.7(7) . . ?
O3 Dy3 O2 120.7(6) . . ?
O9 Dy3 Co2 116.2(6) . . ?
O10 Dy3 Co2 34.7(5) . . ?
O11B Dy3 Co2 110.7(10) . . ?
O17 Dy3 Co2 67.8(7) . . ?
O16 Dy3 Co2 137.4(7) . . ?
O1 Dy3 Co2 78.9(5) . . ?
O3 Dy3 Co2 32.6(4) . . ?
O2 Dy3 Co2 145.7(4) . . ?
O9 Dy3 Co3 35.5(6) . . ?
O10 Dy3 Co3 117.7(5) . . ?
O11B Dy3 Co3 100.0(7) . . ?
O17 Dy3 Co3 137.7(7) . . ?
O16 Dy3 Co3 66.2(7) . . ?
O1 Dy3 Co3 76.7(5) . . ?
O3 Dy3 Co3 146.3(4) . . ?
O2 Dy3 Co3 35.1(5) . . ?
Co2 Dy3 Co3 145.51(13) . . ?
O9 Dy3 Dy2 112.5(6) . . ?
O10 Dy3 Dy2 75.5(6) . . ?
O11B Dy3 Dy2 93.7(18) . . ?
O17 Dy3 Dy2 112.1(7) . . ?
O16 Dy3 Dy2 164.4(8) . . ?
O1 Dy3 Dy2 34.7(5) . . ?
O3 Dy3 Dy2 36.3(4) . . ?
O2 Dy3 Dy2 91.9(4) . . ?
Co2 Dy3 Dy2 53.97(9) . . ?
Co3 Dy3 Dy2 110.15(10) . . ?
O9 Dy3 Dy1 75.0(6) . . ?
O10 Dy3 Dy1 114.8(6) . . ?
O11B Dy3 Dy1 88.0(14) . . ?
O17 Dy3 Dy1 161.2(7) . . ?
O16 Dy3 Dy1 111.8(7) . . ?
O1 Dy3 Dy1 33.4(5) . . ?
O3 Dy3 Dy1 93.3(4) . . ?
O2 Dy3 Dy1 35.6(5) . . ?
Co2 Dy3 Dy1 110.77(10) . . ?
Co3 Dy3 Dy1 53.63(9) . . ?
Dy2 Dy3 Dy1 58.97(4) . . ?
Co2 O3 Dy3 103.0(8) . . ?
Co2 O3 Dy2 100.9(7) . . ?
Dy3 O3 Dy2 108.7(7) . . ?
Co1 O4 Dy1 103.4(9) . . ?
Co1 O4 Dy2 98.0(9) . . ?
Dy1 O4 Dy2 110.5(8) . . ?
Dy3 O1 Dy1 113.5(7) . . ?
Dy3 O1 Dy2 111.0(8) . . ?
Dy1 O1 Dy2 109.1(8) . . ?
Co3 O2 Dy3 98.9(8) . . ?
Co3 O2 Dy1 98.6(10) . . ?
Dy3 O2 Dy1 109.7(7) . . ?

_refine_diff_density_max         5.356
_refine_diff_density_min         -4.911
_refine_diff_density_rms         0.304


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2225047'
loop_
_audit_author_name
_audit_author_address
'Pablo Albores'
;Universidad de Buenos Airea
Argentina
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C71 H148 Co3 Dy3 N4 O30'
_chemical_formula_weight         2202.22

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'
Co Co 0.3494 0.9721 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   28.532(2)
_cell_length_b                   10.5787(10)
_cell_length_c                   33.001(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.753(7)
_cell_angle_gamma                90
_cell_volume                     9939.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5852
_cell_measurement_theta_min      3.9490
_cell_measurement_theta_max      26.7220

_exptl_crystal_description       rod
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             4484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    2.785
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.46150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1158
_diffrn_reflns_number            51992
_diffrn_reflns_av_unetI/netI     0.1375
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.601
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             21276
_reflns_number_gt                11740
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1109P)²+192.2491P] 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         21276
_refine_ls_number_parameters     1097
_refine_ls_number_restraints     819
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.1157
_refine_ls_wR_factor_ref         0.3355
_refine_ls_wR_factor_gt          0.2672
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.006
_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
C1 C 0.5667(9) 0.237(2) 0.0951(7) 0.095(8) Uani 1 1 d . . . . .
C2A C 0.5799(15) 0.165(7) 0.056(3) 0.142(11) Uani 0.5 1 d D U P A 1
C3A C 0.6274(17) 0.177(6) 0.0445(17) 0.149(13) Uani 0.5 1 d D U P A 1
H3A1 H 0.6331 0.2629 0.0367 0.223 Uiso 0.5 1 calc R U P A 1
H3A2 H 0.6485 0.1549 0.0673 0.223 Uiso 0.5 1 calc R U P A 1
H3A3 H 0.6325 0.1218 0.0222 0.223 Uiso 0.5 1 calc R U P A 1
C4A C 0.572(2) 0.037(6) 0.0671(19) 0.164(13) Uani 0.5 1 d D U P A 1
H4A1 H 0.5927 0.0154 0.0902 0.246 Uiso 0.5 1 calc R U P A 1
H4A2 H 0.5400 0.0271 0.0741 0.246 Uiso 0.5 1 calc R U P A 1
H4A3 H 0.5778 -0.0184 0.0449 0.246 Uiso 0.5 1 calc R U P A 1
C5A C 0.5489(18) 0.196(6) 0.0214(14) 0.142(13) Uani 0.5 1 d D U P A 1
H5A1 H 0.5541 0.2817 0.0135 0.213 Uiso 0.5 1 calc R U P A 1
H5A2 H 0.5547 0.1404 -0.0008 0.213 Uiso 0.5 1 calc R U P A 1
H5A3 H 0.5169 0.1859 0.0284 0.213 Uiso 0.5 1 calc R U P A 1
C2B C 0.5802(15) 0.136(8) 0.064(3) 0.142(11) Uani 0.5 1 d D U P A 2
C3B C 0.6232(19) 0.054(6) 0.0804(16) 0.149(13) Uani 0.5 1 d D U P A 2
H3B1 H 0.6301 -0.0076 0.0602 0.223 Uiso 0.5 1 calc R U P A 2
H3B2 H 0.6500 0.1071 0.0860 0.223 Uiso 0.5 1 calc R U P A 2
H3B3 H 0.6157 0.0109 0.1048 0.223 Uiso 0.5 1 calc R U P A 2
C4B C 0.594(2) 0.220(6) 0.0284(18) 0.164(13) Uani 0.5 1 d D U P A 2
H4B1 H 0.6035 0.1677 0.0067 0.246 Uiso 0.5 1 calc R U P A 2
H4B2 H 0.5677 0.2710 0.0189 0.246 Uiso 0.5 1 calc R U P A 2
H4B3 H 0.6197 0.2747 0.0373 0.246 Uiso 0.5 1 calc R U P A 2
C5B C 0.5379(18) 0.049(6) 0.0510(15) 0.142(13) Uani 0.5 1 d D U P A 2
H5B1 H 0.5477 -0.0121 0.0319 0.213 Uiso 0.5 1 calc R U P A 2
H5B2 H 0.5270 0.0071 0.0743 0.213 Uiso 0.5 1 calc R U P A 2
H5B3 H 0.5130 0.0998 0.0384 0.213 Uiso 0.5 1 calc R U P A 2
C6 C 0.3930(8) 0.377(2) 0.0766(6) 0.080(6) Uani 1 1 d . . . . .
C7A C 0.367(3) 0.321(6) 0.038(4) 0.136(10) Uani 0.5 1 d D U P B 1
C8A C 0.3977(17) 0.232(5) 0.0170(15) 0.135(11) Uani 0.5 1 d D U P B 1
H8A1 H 0.4071 0.1645 0.0352 0.202 Uiso 0.5 1 calc R U P B 1
H8A2 H 0.3807 0.1978 -0.0066 0.202 Uiso 0.5 1 calc R U P B 1
H8A3 H 0.4251 0.2755 0.0089 0.202 Uiso 0.5 1 calc R U P B 1
C9A C 0.3528(18) 0.426(5) 0.0097(17) 0.141(12) Uani 0.5 1 d D U P B 1
H9A1 H 0.3331 0.4833 0.0233 0.211 Uiso 0.5 1 calc R U P B 1
H9A2 H 0.3801 0.4693 0.0016 0.211 Uiso 0.5 1 calc R U P B 1
H9A3 H 0.3357 0.3917 -0.0139 0.211 Uiso 0.5 1 calc R U P B 1
C10A C 0.3251(19) 0.255(6) 0.0503(19) 0.153(12) Uani 0.5 1 d D U P B 1
H10A H 0.3055 0.3133 0.0637 0.230 Uiso 0.5 1 calc R U P B 1
H10B H 0.3079 0.2206 0.0268 0.230 Uiso 0.5 1 calc R U P B 1
H10C H 0.3344 0.1874 0.0686 0.230 Uiso 0.5 1 calc R U P B 1
C7B C 0.374(2) 0.318(7) 0.038(4) 0.136(10) Uani 0.5 1 d D U P B 2
C8B C 0.4144(16) 0.340(5) 0.0074(15) 0.135(11) Uani 0.5 1 d D U P B 2
H8B1 H 0.4050 0.3053 -0.0187 0.202 Uiso 0.5 1 calc R U P B 2
H8B2 H 0.4200 0.4294 0.0047 0.202 Uiso 0.5 1 calc R U P B 2
H8B3 H 0.4427 0.2998 0.0180 0.202 Uiso 0.5 1 calc R U P B 2
C9B C 0.3278(16) 0.387(6) 0.0200(18) 0.141(12) Uani 0.5 1 d D U P B 2
H9B1 H 0.3167 0.3475 -0.0050 0.211 Uiso 0.5 1 calc R U P B 2
H9B2 H 0.3041 0.3811 0.0393 0.211 Uiso 0.5 1 calc R U P B 2
H9B3 H 0.3345 0.4745 0.0150 0.211 Uiso 0.5 1 calc R U P B 2
C10B C 0.364(2) 0.171(5) 0.0403(19) 0.153(12) Uani 0.5 1 d D U P B 2
H10D H 0.3522 0.1407 0.0142 0.230 Uiso 0.5 1 calc R U P B 2
H10E H 0.3928 0.1277 0.0483 0.230 Uiso 0.5 1 calc R U P B 2
H10F H 0.3414 0.1561 0.0599 0.230 Uiso 0.5 1 calc R U P B 2
C11 C 0.3133(8) 0.4955(17) 0.1913(7) 0.072(5) Uani 1 1 d . . . . .
C12 C 0.2612(9) 0.470(3) 0.1943(9) 0.110(9) Uani 1 1 d D . . . .
C13A C 0.253(2) 0.360(5) 0.2220(18) 0.159(14) Uani 0.5 1 d D . P C 1
H13A H 0.2679 0.2857 0.2120 0.239 Uiso 0.5 1 calc R U P C 1
H13B H 0.2658 0.3785 0.2489 0.239 Uiso 0.5 1 calc R U P C 1
H13C H 0.2198 0.3446 0.2225 0.239 Uiso 0.5 1 calc R U P C 1
C14A C 0.2359(19) 0.432(6) 0.1542(14) 0.159(14) Uani 0.5 1 d D . P C 1
H14A H 0.2393 0.4973 0.1345 0.239 Uiso 0.5 1 calc R U P C 1
H14B H 0.2493 0.3548 0.1448 0.239 Uiso 0.5 1 calc R U P C 1
H14C H 0.2032 0.4190 0.1581 0.239 Uiso 0.5 1 calc R U P C 1
C15A C 0.2373(19) 0.586(4) 0.210(2) 0.159(14) Uani 0.5 1 d D . P C 1
H15A H 0.2424 0.6571 0.1928 0.239 Uiso 0.5 1 calc R U P C 1
H15B H 0.2042 0.5710 0.2108 0.239 Uiso 0.5 1 calc R U P C 1
H15C H 0.2502 0.6049 0.2372 0.239 Uiso 0.5 1 calc R U P C 1
C13B C 0.255(2) 0.335(4) 0.180(2) 0.159(14) Uani 0.5 1 d D . P C 2
H13D H 0.2221 0.3116 0.1809 0.239 Uiso 0.5 1 calc R U P C 2
H13E H 0.2637 0.3275 0.1526 0.239 Uiso 0.5 1 calc R U P C 2
H13F H 0.2735 0.2798 0.1973 0.239 Uiso 0.5 1 calc R U P C 2
C14B C 0.2272(17) 0.554(5) 0.1689(18) 0.159(14) Uani 0.5 1 d D . P C 2
H14D H 0.2310 0.6403 0.1776 0.239 Uiso 0.5 1 calc R U P C 2
H14E H 0.2336 0.5475 0.1408 0.239 Uiso 0.5 1 calc R U P C 2
H14F H 0.1956 0.5273 0.1724 0.239 Uiso 0.5 1 calc R U P C 2
C15B C 0.244(2) 0.482(6) 0.2368(13) 0.159(14) Uani 0.5 1 d D . P C 2
H15D H 0.2481 0.5677 0.2462 0.239 Uiso 0.5 1 calc R U P C 2
H15E H 0.2114 0.4599 0.2363 0.239 Uiso 0.5 1 calc R U P C 2
H15F H 0.2618 0.4263 0.2549 0.239 Uiso 0.5 1 calc R U P C 2
C16 C 0.3931(7) 0.428(2) 0.3297(7) 0.076(6) Uani 1 1 d . . . . .
C17 C 0.3583(8) 0.450(2) 0.3646(7) 0.102(8) Uani 1 1 d D . . . .
C18A C 0.384(2) 0.557(5) 0.3838(19) 0.34(8) Uani 0.5 1 d D . P D 1
H18A H 0.3855 0.6245 0.3645 0.510 Uiso 0.5 1 calc R U P D 1
H18B H 0.3681 0.5851 0.4068 0.510 Uiso 0.5 1 calc R U P D 1
H18C H 0.4153 0.5303 0.3924 0.510 Uiso 0.5 1 calc R U P D 1
C19A C 0.3538(18) 0.340(5) 0.3913(16) 0.115(15) Uani 0.5 1 d D . P D 1
H19A H 0.3367 0.2746 0.3767 0.172 Uiso 0.5 1 calc R U P D 1
H19B H 0.3845 0.3097 0.4001 0.172 Uiso 0.5 1 calc R U P D 1
H19C H 0.3373 0.3645 0.4145 0.172 Uiso 0.5 1 calc R U P D 1
C20A C 0.3107(12) 0.481(6) 0.3481(19) 0.25(5) Uani 0.5 1 d D . P D 1
H20A H 0.2962 0.4069 0.3361 0.372 Uiso 0.5 1 calc R U P D 1
H20B H 0.2925 0.5111 0.3695 0.372 Uiso 0.5 1 calc R U P D 1
H20C H 0.3124 0.5456 0.3278 0.372 Uiso 0.5 1 calc R U P D 1
C18B C 0.3829(17) 0.442(6) 0.4048(12) 0.25(5) Uani 0.5 1 d D . P D 2
H18D H 0.3969 0.3595 0.4082 0.372 Uiso 0.5 1 calc R U P D 2
H18E H 0.4069 0.5052 0.4074 0.372 Uiso 0.5 1 calc R U P D 2
H18F H 0.3609 0.4544 0.4253 0.372 Uiso 0.5 1 calc R U P D 2
C19B C 0.3214(19) 0.354(5) 0.3578(19) 0.34(8) Uani 0.5 1 d D . P D 2
H19D H 0.3065 0.3644 0.3310 0.510 Uiso 0.5 1 calc R U P D 2
H19E H 0.3349 0.2715 0.3604 0.510 Uiso 0.5 1 calc R U P D 2
H19F H 0.2984 0.3647 0.3776 0.510 Uiso 0.5 1 calc R U P D 2
C20B C 0.3393(19) 0.579(4) 0.3645(17) 0.115(15) Uani 0.5 1 d D . P D 2
H20D H 0.3222 0.5947 0.3390 0.172 Uiso 0.5 1 calc R U P D 2
H20E H 0.3186 0.5874 0.3862 0.172 Uiso 0.5 1 calc R U P D 2
H20F H 0.3646 0.6382 0.3683 0.172 Uiso 0.5 1 calc R U P D 2
C21 C 0.5504(6) 0.3030(16) 0.3470(6) 0.062(4) Uani 1 1 d . . . . .
C22A C 0.574(3) 0.284(4) 0.390(6) 0.092(9) Uani 0.5 1 d D U P E 1
C23A C 0.6250(18) 0.323(5) 0.391(2) 0.107(9) Uani 0.5 1 d D U P E 1
H23A H 0.6270 0.4110 0.3838 0.160 Uiso 0.5 1 calc R U P E 1
H23B H 0.6397 0.3095 0.4173 0.160 Uiso 0.5 1 calc R U P E 1
H23C H 0.6407 0.2735 0.3713 0.160 Uiso 0.5 1 calc R U P E 1
C24A C 0.5472(17) 0.369(5) 0.4169(19) 0.112(9) Uani 0.5 1 d D U P E 1
H24A H 0.5516 0.4554 0.4093 0.168 Uiso 0.5 1 calc R U P E 1
H24B H 0.5145 0.3479 0.4136 0.168 Uiso 0.5 1 calc R U P E 1
H24C H 0.5583 0.3569 0.4447 0.168 Uiso 0.5 1 calc R U P E 1
C25A C 0.569(3) 0.148(5) 0.401(3) 0.114(10) Uani 0.5 1 d D U P E 1
H25A H 0.5359 0.1272 0.4000 0.171 Uiso 0.5 1 calc R U P E 1
H25B H 0.5838 0.0965 0.3814 0.171 Uiso 0.5 1 calc R U P E 1
H25C H 0.5828 0.1324 0.4275 0.171 Uiso 0.5 1 calc R U P E 1
C22B C 0.575(4) 0.279(4) 0.386(5) 0.092(9) Uani 0.5 1 d D U P E 2
C23B C 0.6288(17) 0.256(5) 0.380(2) 0.107(9) Uani 0.5 1 d D U P E 2
H23D H 0.6448 0.2401 0.4065 0.160 Uiso 0.5 1 calc R U P E 2
H23E H 0.6325 0.1847 0.3630 0.160 Uiso 0.5 1 calc R U P E 2
H23F H 0.6420 0.3298 0.3686 0.160 Uiso 0.5 1 calc R U P E 2
C24B C 0.5699(19) 0.404(4) 0.4108(18) 0.112(9) Uani 0.5 1 d D U P E 2
H24D H 0.5857 0.3947 0.4372 0.168 Uiso 0.5 1 calc R U P E 2
H24E H 0.5836 0.4730 0.3968 0.168 Uiso 0.5 1 calc R U P E 2
H24F H 0.5372 0.4207 0.4136 0.168 Uiso 0.5 1 calc R U P E 2
C25B C 0.556(3) 0.166(5) 0.411(3) 0.114(10) Uani 0.5 1 d D U P E 2
H25D H 0.5744 0.1575 0.4360 0.171 Uiso 0.5 1 calc R U P E 2
H25E H 0.5238 0.1831 0.4164 0.171 Uiso 0.5 1 calc R U P E 2
H25F H 0.5573 0.0896 0.3955 0.171 Uiso 0.5 1 calc R U P E 2
C26 C 0.5619(6) 0.6582(19) 0.3108(6) 0.066(5) Uani 1 1 d . . . . .
C27 C 0.6034(6) 0.7291(16) 0.3328(5) 0.061(4) Uani 1 1 d D . . . .
C28A C 0.6448(14) 0.639(4) 0.3342(14) 0.118(8) Uiso 0.5 1 d D . P F 1
H28A H 0.6383 0.5674 0.3508 0.177 Uiso 0.5 1 calc R U P F 1
H28B H 0.6500 0.6109 0.3072 0.177 Uiso 0.5 1 calc R U P F 1
H28C H 0.6723 0.6816 0.3455 0.177 Uiso 0.5 1 calc R U P F 1
C29A C 0.6108(17) 0.845(3) 0.3072(14) 0.118(8) Uiso 0.5 1 d D . P F 1
H29A H 0.5836 0.8984 0.3074 0.177 Uiso 0.5 1 calc R U P F 1
H29B H 0.6379 0.8902 0.3181 0.177 Uiso 0.5 1 calc R U P F 1
H29C H 0.6155 0.8195 0.2799 0.177 Uiso 0.5 1 calc R U P F 1
C30A C 0.5901(19) 0.765(4) 0.3751(9) 0.118(8) Uiso 0.5 1 d D . P F 1
H30A H 0.5856 0.6895 0.3907 0.177 Uiso 0.5 1 calc R U P F 1
H30B H 0.6147 0.8147 0.3883 0.177 Uiso 0.5 1 calc R U P F 1
H30C H 0.5615 0.8129 0.3732 0.177 Uiso 0.5 1 calc R U P F 1
C28B C 0.6486(12) 0.757(4) 0.3137(16) 0.118(8) Uiso 0.5 1 d D . P F 2
H28D H 0.6620 0.6789 0.3048 0.177 Uiso 0.5 1 calc R U P F 2
H28E H 0.6425 0.8116 0.2908 0.177 Uiso 0.5 1 calc R U P F 2
H28F H 0.6702 0.7965 0.3332 0.177 Uiso 0.5 1 calc R U P F 2
C29B C 0.589(2) 0.860(3) 0.3444(13) 0.118(8) Uiso 0.5 1 d D . P F 2
H29D H 0.5594 0.8557 0.3573 0.177 Uiso 0.5 1 calc R U P F 2
H29E H 0.6122 0.8966 0.3629 0.177 Uiso 0.5 1 calc R U P F 2
H29F H 0.5846 0.9117 0.3205 0.177 Uiso 0.5 1 calc R U P F 2
C30B C 0.6236(17) 0.667(5) 0.3714(10) 0.118(8) Uiso 0.5 1 d D . P F 2
H30D H 0.5986 0.6429 0.3878 0.177 Uiso 0.5 1 calc R U P F 2
H30E H 0.6412 0.5937 0.3646 0.177 Uiso 0.5 1 calc R U P F 2
H30F H 0.6440 0.7258 0.3862 0.177 Uiso 0.5 1 calc R U P F 2
C31 C 0.6488(6) 0.256(2) 0.2227(8) 0.082(6) Uani 1 1 d . . . . .
C32 C 0.6908(8) 0.170(3) 0.2358(7) 0.121(8) Uani 1 1 d D U . . .
C33A C 0.7251(17) 0.252(5) 0.2610(14) 0.143(14) Uani 0.5 1 d D U P G 1
H33A H 0.7099 0.2853 0.2839 0.215 Uiso 0.5 1 calc R U P G 1
H33B H 0.7518 0.2028 0.2704 0.215 Uiso 0.5 1 calc R U P G 1
H33C H 0.7351 0.3210 0.2447 0.215 Uiso 0.5 1 calc R U P G 1
C34A C 0.6726(16) 0.061(4) 0.2606(14) 0.138(13) Uani 0.5 1 d D U P G 1
H34A H 0.6511 0.0108 0.2438 0.208 Uiso 0.5 1 calc R U P G 1
H34B H 0.6985 0.0092 0.2706 0.208 Uiso 0.5 1 calc R U P G 1
H34C H 0.6568 0.0940 0.2831 0.208 Uiso 0.5 1 calc R U P G 1
C35A C 0.7140(17) 0.116(5) 0.1993(14) 0.137(14) Uani 0.5 1 d D U P G 1
H35A H 0.6919 0.0643 0.1837 0.206 Uiso 0.5 1 calc R U P G 1
H35B H 0.7240 0.1843 0.1827 0.206 Uiso 0.5 1 calc R U P G 1
H35C H 0.7407 0.0662 0.2085 0.206 Uiso 0.5 1 calc R U P G 1
C33B C 0.6979(16) 0.161(5) 0.2822(10) 0.127(13) Uani 0.5 1 d D U P G 2
H33D H 0.6701 0.1260 0.2929 0.190 Uiso 0.5 1 calc R U P G 2
H33E H 0.7242 0.1066 0.2893 0.190 Uiso 0.5 1 calc R U P G 2
H33F H 0.7038 0.2432 0.2934 0.190 Uiso 0.5 1 calc R U P G 2
C34B C 0.6797(14) 0.039(3) 0.2183(14) 0.121(11) Uani 0.5 1 d D U P G 2
H34D H 0.6516 0.0070 0.2292 0.181 Uiso 0.5 1 calc R U P G 2
H34E H 0.6752 0.0441 0.1893 0.181 Uiso 0.5 1 calc R U P G 2
H34F H 0.7053 -0.0175 0.2256 0.181 Uiso 0.5 1 calc R U P G 2
C35B C 0.7351(12) 0.225(5) 0.2196(15) 0.128(13) Uani 0.5 1 d D U P G 2
H35D H 0.7410 0.3068 0.2312 0.193 Uiso 0.5 1 calc R U P G 2
H35E H 0.7612 0.1700 0.2269 0.193 Uiso 0.5 1 calc R U P G 2
H35F H 0.7312 0.2316 0.1906 0.193 Uiso 0.5 1 calc R U P G 2
C36A C 0.6274(18) 0.616(4) 0.204(2) 0.090(18) Uani 0.5 1 d D U P H 1
H36A H 0.6484 0.6188 0.2281 0.108 Uiso 0.5 1 calc R U P H 1
H36B H 0.6073 0.6897 0.2038 0.108 Uiso 0.5 1 calc R U P H 1
C37A C 0.6539(15) 0.619(5) 0.1695(14) 0.079(14) Uani 0.5 1 d D U P H 1
H37A H 0.6869 0.6193 0.1788 0.094 Uiso 0.5 1 calc R U P H 1
H37B H 0.6475 0.6986 0.1557 0.094 Uiso 0.5 1 calc R U P H 1
C38A C 0.628(2) 0.575(9) 0.1025(18) 0.111(15) Uani 0.5 1 d D U P H 1
H38A H 0.6401 0.5372 0.0786 0.133 Uiso 0.5 1 calc R U P H 1
H38B H 0.6358 0.6639 0.1031 0.133 Uiso 0.5 1 calc R U P H 1
C39A C 0.578(2) 0.560(6) 0.101(2) 0.111(15) Uani 0.5 1 d D U P H 1
H39A H 0.5690 0.5165 0.0756 0.133 Uiso 0.5 1 calc R U P H 1
H39B H 0.5645 0.6448 0.0979 0.133 Uiso 0.5 1 calc R U P H 1
C36B C 0.6436(14) 0.566(5) 0.208(2) 0.090(18) Uani 0.5 1 d D U P H 2
H36C H 0.6618 0.5248 0.2303 0.108 Uiso 0.5 1 calc R U P H 2
H36D H 0.6385 0.6523 0.2168 0.108 Uiso 0.5 1 calc R U P H 2
C37B C 0.6726(14) 0.573(5) 0.1753(13) 0.079(14) Uani 0.5 1 d D U P H 2
H37C H 0.7017 0.5273 0.1818 0.094 Uiso 0.5 1 calc R U P H 2
H37D H 0.6802 0.6599 0.1697 0.094 Uiso 0.5 1 calc R U P H 2
C38B C 0.619(2) 0.597(9) 0.1132(19) 0.111(15) Uani 0.5 1 d D U P H 2
H38C H 0.6288 0.5848 0.0861 0.133 Uiso 0.5 1 calc R U P H 2
H38D H 0.6287 0.6812 0.1214 0.133 Uiso 0.5 1 calc R U P H 2
C39B C 0.568(2) 0.604(5) 0.108(2) 0.111(15) Uani 0.5 1 d D U P H 2
H39C H 0.5573 0.5964 0.0798 0.133 Uiso 0.5 1 calc R U P H 2
H39D H 0.5568 0.6838 0.1186 0.133 Uiso 0.5 1 calc R U P H 2
C40A C 0.3777(16) 0.769(3) 0.1858(18) 0.084(10) Uani 0.5 1 d D U P I 1
H40A H 0.4003 0.8350 0.1926 0.100 Uiso 0.5 1 calc R U P I 1
H40B H 0.3550 0.7697 0.2063 0.100 Uiso 0.5 1 calc R U P I 1
C41A C 0.3536(15) 0.802(5) 0.1480(14) 0.091(10) Uani 0.5 1 d D U P I 1
H41A H 0.3593 0.8899 0.1422 0.110 Uiso 0.5 1 calc R U P I 1
H41B H 0.3201 0.7902 0.1500 0.110 Uiso 0.5 1 calc R U P I 1
C42A C 0.4062(13) 0.734(5) 0.0847(13) 0.082(8) Uani 0.5 1 d D U P I 1
H42A H 0.3957 0.6922 0.0596 0.098 Uiso 0.5 1 calc R U P I 1
H42B H 0.4120 0.8223 0.0787 0.098 Uiso 0.5 1 calc R U P I 1
C43A C 0.4479(14) 0.676(5) 0.1014(11) 0.086(8) Uani 0.5 1 d D U P I 1
H43A H 0.4669 0.6587 0.0787 0.103 Uiso 0.5 1 calc R U P I 1
H43B H 0.4645 0.7409 0.1175 0.103 Uiso 0.5 1 calc R U P I 1
C40B C 0.3975(16) 0.785(3) 0.1877(18) 0.084(10) Uani 0.5 1 d D U P I 12
H40C H 0.4282 0.8243 0.1912 0.100 Uiso 0.5 1 calc R U P I 12
H40D H 0.3783 0.8149 0.2088 0.100 Uiso 0.5 1 calc R U P I 12
C41B C 0.3759(16) 0.813(5) 0.1484(15) 0.091(10) Uani 0.5 1 d D U P I 12
H41C H 0.3935 0.8837 0.1381 0.110 Uiso 0.5 1 calc R U P I 12
H41D H 0.3449 0.8460 0.1531 0.110 Uiso 0.5 1 calc R U P I 12
C42B C 0.4148(11) 0.763(5) 0.0987(15) 0.082(8) Uani 0.5 1 d D U P I 12
H42C H 0.4100 0.7607 0.0693 0.098 Uiso 0.5 1 calc R U P I 12
H42D H 0.4190 0.8518 0.1059 0.098 Uiso 0.5 1 calc R U P I 12
C43B C 0.4587(14) 0.704(5) 0.1083(12) 0.086(8) Uani 0.5 1 d D U P I 12
H43C H 0.4767 0.7524 0.1289 0.103 Uiso 0.5 1 calc R U P I 12
H43D H 0.4767 0.6997 0.0843 0.103 Uiso 0.5 1 calc R U P I 12
C44A C 0.5188(15) 0.096(2) 0.2726(18) 0.064(7) Uani 0.5 1 d D U P J 1
H44A H 0.5348 0.0953 0.2994 0.077 Uiso 0.5 1 calc R U P J 1
H44B H 0.5394 0.0573 0.2538 0.077 Uiso 0.5 1 calc R U P J 1
C45A C 0.4744(12) 0.021(3) 0.2731(15) 0.073(7) Uani 0.5 1 d D U P J 1
H45A H 0.4804 -0.0624 0.2845 0.087 Uiso 0.5 1 calc R U P J 1
H45B H 0.4598 0.0117 0.2459 0.087 Uiso 0.5 1 calc R U P J 1
C46A C 0.3919(9) 0.113(4) 0.2888(14) 0.083(7) Uani 0.5 1 d D U P J 1
H46A H 0.3771 0.1658 0.3084 0.099 Uiso 0.5 1 calc R U P J 1
H46B H 0.3760 0.0321 0.2868 0.099 Uiso 0.5 1 calc R U P J 1
C47A C 0.3921(12) 0.178(3) 0.2477(16) 0.071(8) Uani 0.5 1 d D U P J 1
H47A H 0.4044 0.1196 0.2283 0.085 Uiso 0.5 1 calc R U P J 1
H47B H 0.3601 0.1987 0.2383 0.085 Uiso 0.5 1 calc R U P J 1
C44B C 0.5216(16) 0.093(2) 0.2607(18) 0.064(7) Uani 0.5 1 d D U P J 2
H44C H 0.5538 0.0823 0.2714 0.077 Uiso 0.5 1 calc R U P J 2
H44D H 0.5181 0.0570 0.2336 0.077 Uiso 0.5 1 calc R U P J 2
C45B C 0.4882(11) 0.033(4) 0.2880(15) 0.073(7) Uani 0.5 1 d D U P J 2
H45C H 0.5062 0.0128 0.3132 0.087 Uiso 0.5 1 calc R U P J 2
H45D H 0.4789 -0.0474 0.2757 0.087 Uiso 0.5 1 calc R U P J 2
C46B C 0.4032(13) 0.080(3) 0.2690(14) 0.083(7) Uani 0.5 1 d D U P J 2
H46C H 0.3788 0.0324 0.2813 0.099 Uiso 0.5 1 calc R U P J 2
H46D H 0.4139 0.0293 0.2468 0.099 Uiso 0.5 1 calc R U P J 2
C47B C 0.3823(11) 0.202(3) 0.2518(18) 0.071(8) Uani 0.5 1 d D U P J 2
H47C H 0.3673 0.1871 0.2249 0.085 Uiso 0.5 1 calc R U P J 2
H47D H 0.3589 0.2338 0.2692 0.085 Uiso 0.5 1 calc R U P J 2
C48 C 0.4398(11) 0.055(2) 0.3407(9) 0.120(9) Uani 1 1 d D U . . .
H48A H 0.4194 0.1133 0.3537 0.143 Uiso 1 1 calc R U . . .
H48B H 0.4708 0.0632 0.3544 0.143 Uiso 1 1 calc R U . . .
C49 C 0.4228(10) -0.076(2) 0.3493(9) 0.119(8) Uani 1 1 d D U . . .
H49A H 0.4446 -0.1367 0.3390 0.143 Uiso 1 1 calc R U . . .
H49B H 0.3926 -0.0887 0.3345 0.143 Uiso 1 1 calc R U . . .
C50 C 0.4175(14) -0.103(4) 0.3936(10) 0.190(12) Uani 1 1 d D U . . .
H50A H 0.4022 -0.0323 0.4058 0.228 Uiso 1 1 calc R U . . .
H50B H 0.3980 -0.1773 0.3962 0.228 Uiso 1 1 calc R U . . .
C51 C 0.4647(16) -0.125(5) 0.4156(14) 0.230(14) Uani 1 1 d D U . . .
H51A H 0.4815 -0.1827 0.3988 0.276 Uiso 1 1 calc R U . . .
H51B H 0.4813 -0.0452 0.4153 0.276 Uiso 1 1 calc R U . . .
C52 C 0.471(2) -0.175(6) 0.4583(15) 0.266(17) Uani 1 1 d D U . . .
H52A H 0.4409 -0.2031 0.4660 0.319 Uiso 1 1 calc R U . . .
H52B H 0.4801 -0.1031 0.4756 0.319 Uiso 1 1 calc R U . . .
C53 C 0.546(2) -0.200(6) 0.487(2) 0.31(2) Uani 1 1 d D U . . .
H53A H 0.5369 -0.1464 0.5097 0.370 Uiso 1 1 calc R U . . .
H53B H 0.5615 -0.1510 0.4675 0.370 Uiso 1 1 calc R U . . .
C54 C 0.506(2) -0.279(6) 0.469(2) 0.296(19) Uani 1 1 d D U . . .
H54A H 0.4940 -0.3371 0.4890 0.355 Uiso 1 1 calc R U . . .
H54B H 0.5147 -0.3257 0.4457 0.355 Uiso 1 1 calc R U . . .
C55 C 0.571(2) -0.318(7) 0.5009(16) 0.34(3) Uani 1 1 d D U . . .
H55A H 0.6007 -0.2963 0.5147 0.503 Uiso 1 1 calc R U . . .
H55B H 0.5525 -0.3647 0.5189 0.503 Uiso 1 1 calc R U . . .
H55C H 0.5766 -0.3692 0.4776 0.503 Uiso 1 1 calc R U . . .
C56 C 0.3242(8) 0.721(2) 0.0880(7) 0.092(6) Uani 1 1 d D U . . .
H56A H 0.3277 0.6574 0.0673 0.111 Uiso 1 1 calc R U . . .
H56B H 0.2994 0.6931 0.1045 0.111 Uiso 1 1 calc R U . . .
C57 C 0.3082(8) 0.835(2) 0.0676(8) 0.104(7) Uani 1 1 d D U . . .
H57A H 0.3027 0.8976 0.0881 0.125 Uiso 1 1 calc R U . . .
H57B H 0.3334 0.8657 0.0520 0.125 Uiso 1 1 calc R U . . .
C58 C 0.2666(10) 0.826(3) 0.0409(9) 0.135(9) Uani 1 1 d D U . . .
H58A H 0.2722 0.7647 0.0201 0.162 Uiso 1 1 calc R U . . .
H58B H 0.2415 0.7940 0.0564 0.162 Uiso 1 1 calc R U . . .
C59 C 0.2504(14) 0.940(3) 0.0213(11) 0.179(12) Uani 1 1 d D U . . .
H59A H 0.2300 0.9847 0.0388 0.215 Uiso 1 1 calc R U . . .
H59B H 0.2772 0.9945 0.0172 0.215 Uiso 1 1 calc R U . . .
C60 C 0.2260(18) 0.918(4) -0.0165(11) 0.236(15) Uani 1 1 d D U . . .
H60A H 0.2380 0.8400 -0.0275 0.283 Uiso 1 1 calc R U . . .
H60B H 0.1933 0.9031 -0.0116 0.283 Uiso 1 1 calc R U . . .
C61 C 0.2277(19) 1.012(5) -0.0465(15) 0.248(16) Uani 1 1 d D U . . .
H61A H 0.2060 1.0725 -0.0361 0.298 Uiso 1 1 calc R U . . .
H61B H 0.2094 0.9703 -0.0685 0.298 Uiso 1 1 calc R U . . .
C62 C 0.2548(19) 1.094(6) -0.0693(14) 0.252(18) Uani 1 1 d D U . . .
H62A H 0.2870 1.0949 -0.0580 0.302 Uiso 1 1 calc R U . . .
H62B H 0.2424 1.1792 -0.0683 0.302 Uiso 1 1 calc R U . . .
C63 C 0.2531(16) 1.051(6) -0.1100(16) 0.26(2) Uani 1 1 d D U . . .
H63A H 0.2714 1.1064 -0.1258 0.395 Uiso 1 1 calc R U . . .
H63B H 0.2656 0.9669 -0.1108 0.395 Uiso 1 1 calc R U . . .
H63C H 0.2211 1.0509 -0.1211 0.395 Uiso 1 1 calc R U . . .
C64 C 0.6866(8) 0.439(3) 0.1219(9) 0.120(9) Uani 1 1 d D U . . .
H64A H 0.7002 0.3861 0.1436 0.144 Uiso 1 1 calc R U . . .
H64B H 0.6737 0.3837 0.1006 0.144 Uiso 1 1 calc R U . . .
C65 C 0.7244(8) 0.513(3) 0.1056(9) 0.128(9) Uani 1 1 d D U . . .
H65A H 0.7401 0.5614 0.1274 0.153 Uiso 1 1 calc R U . . .
H65B H 0.7109 0.5723 0.0857 0.153 Uiso 1 1 calc R U . . .
C66 C 0.7594(11) 0.435(4) 0.0864(13) 0.184(12) Uani 1 1 d D U . . .
H66A H 0.7740 0.3817 0.1075 0.220 Uiso 1 1 calc R U . . .
H66B H 0.7422 0.3797 0.0673 0.220 Uiso 1 1 calc R U . . .
C67 C 0.7973(12) 0.492(4) 0.0649(12) 0.212(14) Uani 1 1 d D U . . .
H67A H 0.7912 0.5818 0.0659 0.255 Uiso 1 1 calc R U . . .
H67B H 0.8252 0.4778 0.0827 0.255 Uiso 1 1 calc R U . . .
C68 C 0.8129(17) 0.471(5) 0.0244(12) 0.265(17) Uani 1 1 d D U . . .
H68A H 0.7860 0.4382 0.0083 0.317 Uiso 1 1 calc R U . . .
H68B H 0.8356 0.4026 0.0269 0.317 Uiso 1 1 calc R U . . .
C69 C 0.8336(16) 0.567(5) -0.0006(15) 0.30(2) Uani 1 1 d D U . . .
H69A H 0.8667 0.5486 -0.0027 0.363 Uiso 1 1 calc R U . . .
H69B H 0.8311 0.6490 0.0122 0.363 Uiso 1 1 calc R U . . .
C70 C 0.807(3) 0.708(6) -0.040(2) 0.38(3) Uani 1 1 d D U . . .
H70A H 0.7920 0.7381 -0.0653 0.566 Uiso 1 1 calc R U . . .
H70B H 0.7896 0.7346 -0.0180 0.566 Uiso 1 1 calc R U . . .
H70C H 0.8383 0.7431 -0.0371 0.566 Uiso 1 1 calc R U . . .
C71 C 0.810(3) 0.570(5) -0.0411(12) 0.33(2) Uani 1 1 d D U . . .
H71A H 0.7794 0.5296 -0.0426 0.396 Uiso 1 1 calc R U . . .
H71B H 0.8291 0.5382 -0.0621 0.396 Uiso 1 1 calc R U . . .
N1 N 0.4433(5) 0.0978(15) 0.2997(5) 0.070(4) Uani 1 1 d D U . . .
N2 N 0.3693(5) 0.7237(17) 0.1149(5) 0.077(4) Uani 1 1 d D U . . .
N3 N 0.6466(6) 0.5136(18) 0.1383(5) 0.081(5) Uani 1 1 d D . . . .
O5 O 0.5519(4) 0.4993(14) 0.1315(3) 0.070(4) Uani 1 1 d D . . . .
O6 O 0.5996(4) 0.5072(12) 0.2049(3) 0.060(3) Uani 1 1 d D . . . .
O7 O 0.5083(4) 0.2229(10) 0.2603(4) 0.058(3) Uani 1 1 d D U . . .
O8 O 0.4202(3) 0.2913(10) 0.2495(4) 0.064(3) Uani 1 1 d D U . . .
O9 O 0.4016(4) 0.6531(12) 0.1890(4) 0.068(3) Uani 1 1 d D . . . .
O10 O 0.4493(4) 0.5763(12) 0.1233(4) 0.069(3) Uani 1 1 d . U . . .
O11 O 0.4296(5) 0.3332(14) 0.0902(4) 0.080(4) Uani 1 1 d . . . . .
O12 O 0.3673(4) 0.4618(12) 0.0933(4) 0.067(3) Uani 1 1 d . . . . .
O13 O 0.3243(4) 0.5291(12) 0.1571(4) 0.066(3) Uani 1 1 d . . . . .
O14 O 0.3379(4) 0.4761(15) 0.2231(4) 0.077(4) Uani 1 1 d . . . . .
O15 O 0.3889(5) 0.5042(14) 0.3003(4) 0.077(4) Uani 1 1 d . . . . .
O16 O 0.4194(4) 0.3311(12) 0.3330(4) 0.063(3) Uani 1 1 d . . . . .
O17 O 0.5067(5) 0.2636(12) 0.3429(4) 0.068(3) Uani 1 1 d . . . . .
O18 O 0.5713(4) 0.3574(12) 0.3195(4) 0.066(3) Uani 1 1 d . . . . .
O19 O 0.5219(5) 0.6583(14) 0.3250(5) 0.109(6) Uani 1 1 d D . . . .
O20 O 0.5704(4) 0.6014(12) 0.2786(3) 0.062(3) Uani 1 1 d . . . . .
O21 O 0.6199(4) 0.2780(13) 0.2488(4) 0.072(4) Uani 1 1 d . . . . .
O22 O 0.6473(4) 0.2953(13) 0.1870(4) 0.070(3) Uani 1 1 d . . . . .
O23 O 0.6016(5) 0.2811(16) 0.1162(4) 0.091(5) Uani 1 1 d . . . . .
O24 O 0.5255(5) 0.2565(15) 0.1009(4) 0.090(5) Uani 1 1 d . . . . .
N4A N 0.550(2) -0.024(3) 0.1629(13) 0.288(18) Uani 0.5 1 d D U P K 1
O28A O 0.512(3) -0.036(5) 0.182(2) 0.305(18) Uani 0.5 1 d D U P K 1
O30A O 0.570(3) 0.086(4) 0.161(2) 0.305(18) Uani 0.5 1 d D U P K 1
O32A O 0.568(4) -0.122(4) 0.146(2) 0.305(18) Uani 0.5 1 d D U P K 1
N4B N 0.546(3) -0.036(4) 0.1663(13) 0.288(18) Uani 0.5 1 d D U P L 2
O28B O 0.503(3) -0.013(6) 0.155(2) 0.305(18) Uani 0.5 1 d D U P L 2
O30B O 0.574(3) 0.055(5) 0.179(2) 0.305(18) Uani 0.5 1 d D U P L 2
O32B O 0.562(3) -0.151(4) 0.166(2) 0.305(18) Uani 0.5 1 d D U P L 2
Co1 Co 0.59915(8) 0.3989(3) 0.16036(7) 0.0642(7) Uani 1 1 d . . . . .
Co2 Co 0.38662(8) 0.5571(2) 0.14144(8) 0.0594(6) Uani 1 1 d . . . . .
Co3 Co 0.46411(8) 0.2771(2) 0.29613(8) 0.0576(6) Uani 1 1 d . . . . .
Dy1 Dy 0.55305(2) 0.40558(8) 0.24999(2) 0.0520(2) Uani 1 1 d . . . . .
Dy2 Dy 0.42006(3) 0.50232(8) 0.23723(3) 0.0585(3) Uani 1 1 d . . . . .
Dy3 Dy 0.48521(3) 0.39070(9) 0.14326(3) 0.0609(3) Uani 1 1 d . . . . .
O4 O 0.4838(3) 0.4450(9) 0.2840(3) 0.049(2) Uani 1 1 d D . . . .
H1O4 H 0.5001 0.4961 0.3049 0.074 Uiso 1 1 d DR U . . .
O2 O 0.4931(3) 0.4974(10) 0.2058(3) 0.056(3) Uani 1 1 d D . . . .
H1O2 H 0.5076 0.5829 0.2090 0.084 Uiso 1 1 d DR U . . .
O1 O 0.5496(4) 0.3103(11) 0.1837(3) 0.059(3) Uani 1 1 d D . . . .
H1O1 H 0.5441 0.2196 0.1847 0.089 Uiso 1 1 d DR U . . .
O3 O 0.4102(3) 0.4133(10) 0.1703(3) 0.055(3) Uani 1 1 d D . . . .
H1O3 H 0.3881 0.3444 0.1716 0.082 Uiso 1 1 d DR U . . .
O25 O 0.4615(4) 0.1902(14) 0.1710(5) 0.092(5) Uani 1 1 d D . . . .
H125 H 0.4590 0.1796 0.1978 0.138 Uiso 1 1 d DR U . . .
H225 H 0.4715 0.1133 0.1636 0.138 Uiso 1 1 d DR U . . .
O26 O 0.4491(4) 0.6987(11) 0.2637(4) 0.071(4) Uani 1 1 d D . . . .
H126 H 0.4661 0.7315 0.2432 0.107 Uiso 1 1 d DR U . . .
H226 H 0.4718 0.6981 0.2840 0.107 Uiso 1 1 d DR U . . .
O27 O 0.5239(5) 0.7580(15) 0.2151(7) 0.139(8) Uani 1 1 d D . . . .
H127 H 0.5188 0.8346 0.2262 0.209 Uiso 1 1 d DR U . . .
H227 H 0.5325 0.7817 0.1900 0.209 Uiso 1 1 d DR 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
C1 O24 1.22(2) . ?
C1 O23 1.27(3) . ?
C1 C2B 1.54(11) . ?
C1 C2A 1.58(11) . ?
C2A C4A 1.43(5) . ?
C2A C5A 1.43(5) . ?
C2A C3A 1.44(5) . ?
C2B C5B 1.56(5) . ?
C2B C4B 1.56(5) . ?
C2B C3B 1.57(5) . ?
C6 O11 1.20(2) . ?
C6 O12 1.30(2) . ?
C6 C7B 1.50(15) . ?
C6 C7A 1.55(15) . ?
C7A C8A 1.48(6) . ?
C7A C9A 1.48(6) . ?
C7A C10A 1.48(6) . ?
C7B C9B 1.58(7) . ?
C7B C8B 1.59(6) . ?
C7B C10B 1.59(6) . ?
C11 O14 1.24(2) . ?
C11 O13 1.25(2) . ?
C11 C12 1.52(3) . ?
C12 C13A 1.51(3) . ?
C12 C15A 1.52(3) . ?
C12 C13B 1.52(3) . ?
C12 C14A 1.52(3) . ?
C12 C14B 1.52(3) . ?
C12 C15B 1.52(3) . ?
C16 O15 1.26(3) . ?
C16 O16 1.27(2) . ?
C16 C17 1.59(3) . ?
C17 C18B 1.46(3) . ?
C17 C20B 1.47(3) . ?
C17 C18A 1.47(3) . ?
C17 C19A 1.47(3) . ?
C17 C19B 1.47(3) . ?
C17 C20A 1.47(3) . ?
C21 O18 1.26(2) . ?
C21 O17 1.311(19) . ?
C21 C22B 1.4(2) . ?
C21 C22A 1.6(2) . ?
C22A C25A 1.50(7) . ?
C22A C23A 1.50(7) . ?
C22A C24A 1.50(7) . ?
C22B C25B 1.57(8) . ?
C22B C23B 1.57(8) . ?
C22B C24B 1.57(8) . ?
C26 O20 1.26(2) . ?
C26 O19 1.26(2) . ?
C26 C27 1.54(2) . ?
C27 C28B 1.50(2) . ?
C27 C29B 1.51(2) . ?
C27 C29A 1.51(2) . ?
C27 C30B 1.51(2) . ?
C27 C28A 1.52(2) . ?
C27 C30A 1.52(2) . ?
C31 O22 1.25(3) . ?
C31 O21 1.25(2) . ?
C31 C32 1.54(3) . ?
C32 C33A 1.52(2) . ?
C32 C35B 1.52(2) . ?
C32 C35A 1.52(2) . ?
C32 C34A 1.52(2) . ?
C32 C34B 1.53(2) . ?
C32 C33B 1.53(2) . ?
C36A O6 1.40(3) . ?
C36A C37A 1.40(3) . ?
C37A N3 1.52(3) . ?
C38A N3 1.43(3) . ?
C38A C39A 1.43(3) . ?
C39A O5 1.44(3) . ?
C36B O6 1.40(3) . ?
C36B C37B 1.41(3) . ?
C37B N3 1.52(3) . ?
C38B N3 1.42(3) . ?
C38B C39B 1.44(3) . ?
C39B O5 1.44(3) . ?
C40A O9 1.40(3) . ?
C40A C41A 1.43(4) . ?
C41A N2 1.46(3) . ?
C42A C43A 1.42(3) . ?
C42A N2 1.50(3) . ?
C43A O10 1.28(5) . ?
C40B O9 1.40(3) . ?
C40B C41B 1.43(4) . ?
C41B N2 1.46(3) . ?
C42B C43B 1.42(3) . ?
C42B N2 1.50(3) . ?
C43B O10 1.47(5) . ?
C44A O7 1.43(2) . ?
C44A C45A 1.49(4) . ?
C45A N1 1.52(3) . ?
C46A N1 1.50(3) . ?
C46A C47A 1.52(4) . ?
C47A O8 1.45(2) . ?
C44B O7 1.43(2) . ?
C44B C45B 1.49(4) . ?
C45B N1 1.53(3) . ?
C46B N1 1.49(3) . ?
C46B C47B 1.52(4) . ?
C47B O8 1.44(2) . ?
C48 N1 1.44(3) . ?
C48 C49 1.50(2) . ?
C49 C50 1.51(2) . ?
C50 C51 1.51(2) . ?
C51 C52 1.50(2) . ?
C52 C54 1.51(2) . ?
C53 C54 1.50(2) . ?
C53 C55 1.50(2) . ?
C56 C57 1.433(19) . ?
C56 N2 1.52(3) . ?
C57 C58 1.432(19) . ?
C58 C59 1.43(2) . ?
C59 C60 1.41(2) . ?
C60 C61 1.41(2) . ?
C61 C62 1.41(2) . ?
C62 C63 1.41(2) . ?
C64 C65 1.46(2) . ?
C64 N3 1.52(3) . ?
C65 C66 1.47(2) . ?
C66 C67 1.46(2) . ?
C67 C68 1.45(2) . ?
C68 C69 1.46(2) . ?
C69 C71 1.46(2) . ?
C70 C71 1.46(2) . ?
N1 Co3 1.993(16) . ?
N2 Co2 2.015(18) . ?
N3 Co1 1.991(17) . ?
O5 Co1 1.919(13) . ?
O5 Dy3 2.278(13) . ?
O6 Co1 1.863(11) . ?
O6 Dy1 2.323(11) . ?
O7 Co3 1.873(11) . ?
O7 Dy1 2.353(11) . ?
O8 Co3 1.924(12) . ?
O8 Dy2 2.269(11) . ?
O9 Co2 1.895(12) . ?
O9 Dy2 2.290(14) . ?
O10 Co2 1.933(12) . ?
O10 Dy3 2.292(13) . ?
O11 Dy3 2.365(12) . ?
O12 Co2 1.932(11) . ?
O13 Co2 1.906(13) . ?
O14 Dy2 2.377(12) . ?
O15 Dy2 2.317(13) . ?
O16 Co3 1.905(11) . ?
O17 Co3 1.906(13) . ?
O18 Dy1 2.374(12) . ?
O20 Dy1 2.316(11) . ?
O21 Dy1 2.338(11) . ?
O22 Co1 1.925(13) . ?
O23 Co1 1.922(13) . ?
O24 Dy3 2.347(13) . ?
N4A O30A 1.29(3) . ?
N4A O28A 1.29(3) . ?
N4A O32A 1.30(3) . ?
N4B O30B 1.29(3) . ?
N4B O28B 1.29(3) . ?
N4B O32B 1.30(3) . ?
Co1 O1 1.902(12) . ?
Co1 Dy3 3.264(2) . ?
Co1 Dy1 3.316(2) . ?
Co2 O3 1.895(11) . ?
Co2 Dy2 3.293(3) . ?
Co2 Dy3 3.316(2) . ?
Co3 O4 1.913(10) . ?
Co3 Dy2 3.273(3) . ?
Co3 Dy1 3.334(2) . ?
Dy1 O4 2.372(10) . ?
Dy1 O2 2.382(11) . ?
Dy1 O1 2.404(10) . ?
Dy1 Dy3 3.9096(11) . ?
Dy1 Dy2 3.9259(11) . ?
Dy2 O26 2.381(11) . ?
Dy2 O4 2.387(10) . ?
Dy2 O2 2.387(10) . ?
Dy2 O3 2.401(10) . ?
Dy2 Dy3 3.9014(11) . ?
Dy3 O2 2.350(9) . ?
Dy3 O1 2.358(11) . ?
Dy3 O3 2.383(10) . ?
Dy3 O25 2.424(15) . ?

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
O24 C1 O23 125.6(17) . . ?
O24 C1 C2B 120(2) . . ?
O23 C1 C2B 113(2) . . ?
O24 C1 C2A 120(2) . . ?
O23 C1 C2A 114(2) . . ?
C4A C2A C5A 109(5) . . ?
C4A C2A C3A 109(5) . . ?
C5A C2A C3A 109(5) . . ?
C4A C2A C1 101(6) . . ?
C5A C2A C1 112(5) . . ?
C3A C2A C1 117(5) . . ?
C1 C2B C5B 112(5) . . ?
C1 C2B C4B 101(5) . . ?
C5B C2B C4B 111(4) . . ?
C1 C2B C3B 113(5) . . ?
C5B C2B C3B 110(4) . . ?
C4B C2B C3B 110(4) . . ?
O11 C6 O12 127.3(18) . . ?
O11 C6 C7B 115(2) . . ?
O12 C6 C7B 118(2) . . ?
O11 C6 C7A 121(2) . . ?
O12 C6 C7A 111(2) . . ?
C8A C7A C9A 110(6) . . ?
C8A C7A C10A 110(6) . . ?
C9A C7A C10A 109(6) . . ?
C8A C7A C6 111(6) . . ?
C9A C7A C6 109(6) . . ?
C10A C7A C6 107(6) . . ?
C6 C7B C9B 112(6) . . ?
C6 C7B C8B 104(5) . . ?
C9B C7B C8B 109(6) . . ?
C6 C7B C10B 114(6) . . ?
C9B C7B C10B 109(6) . . ?
C8B C7B C10B 109(6) . . ?
O14 C11 O13 131(2) . . ?
O14 C11 C12 115(2) . . ?
O13 C11 C12 114(2) . . ?
C13A C12 C15A 109(2) . . ?
C13A C12 C14A 104(3) . . ?
C15A C12 C14A 109(2) . . ?
C13A C12 C11 111(3) . . ?
C15A C12 C11 110(3) . . ?
C13B C12 C11 104(3) . . ?
C14A C12 C11 114(3) . . ?
C13B C12 C14B 108(2) . . ?
C11 C12 C14B 117(3) . . ?
C13B C12 C15B 109(2) . . ?
C11 C12 C15B 115(3) . . ?
C14B C12 C15B 103(3) . . ?
O15 C16 O16 127.3(18) . . ?
O15 C16 C17 115.5(18) . . ?
O16 C16 C17 117(2) . . ?
C18B C17 C20B 102(3) . . ?
C18A C17 C19A 114.3(17) . . ?
C18B C17 C19B 113.2(18) . . ?
C20B C17 C19B 112(2) . . ?
C18A C17 C20A 114.3(15) . . ?
C19A C17 C20A 107(3) . . ?
C18B C17 C16 111(3) . . ?
C20B C17 C16 113(3) . . ?
C18A C17 C16 96(3) . . ?
C19A C17 C16 114(3) . . ?
C19B C17 C16 105(3) . . ?
C20A C17 C16 112(3) . . ?
O18 C21 O17 124.1(17) . . ?
O18 C21 C22B 120(2) . . ?
O17 C21 C22B 116(2) . . ?
O18 C21 C22A 121.3(18) . . ?
O17 C21 C22A 114.5(19) . . ?
C25A C22A C23A 112(7) . . ?
C25A C22A C24A 112(7) . . ?
C23A C22A C24A 111(7) . . ?
C25A C22A C21 107(10) . . ?
C23A C22A C21 110(8) . . ?
C24A C22A C21 104(8) . . ?
C21 C22B C25B 116(10) . . ?
C21 C22B C23B 111(7) . . ?
C25B C22B C23B 109(8) . . ?
C21 C22B C24B 105(7) . . ?
C25B C22B C24B 108(8) . . ?
C23B C22B C24B 108(7) . . ?
O20 C26 O19 123.0(16) . . ?
O20 C26 C27 116.5(14) . . ?
O19 C26 C27 120.5(16) . . ?
C28B C27 C29B 101(2) . . ?
C28B C27 C30B 98(3) . . ?
C29B C27 C30B 106(2) . . ?
C29A C27 C28A 112.9(12) . . ?
C29A C27 C30A 111.4(18) . . ?
C28A C27 C30A 111.7(17) . . ?
C28B C27 C26 123(3) . . ?
C29B C27 C26 110(3) . . ?
C29A C27 C26 105(3) . . ?
C30B C27 C26 115(3) . . ?
C28A C27 C26 106(3) . . ?
C30A C27 C26 109(3) . . ?
O22 C31 O21 127.2(19) . . ?
O22 C31 C32 116.0(18) . . ?
O21 C31 C32 117(2) . . ?
C33A C32 C35A 110.5(18) . . ?
C33A C32 C34A 111.7(16) . . ?
C35A C32 C34A 109.0(18) . . ?
C35B C32 C34B 111.7(15) . . ?
C35B C32 C33B 108.4(18) . . ?
C34B C32 C33B 109.3(17) . . ?
C33A C32 C31 106(3) . . ?
C35B C32 C31 109(2) . . ?
C35A C32 C31 112(3) . . ?
C34A C32 C31 108(2) . . ?
C34B C32 C31 107(2) . . ?
C33B C32 C31 111(2) . . ?
O6 C36A C37A 112(4) . . ?
C36A C37A N3 118(4) . . ?
N3 C38A C39A 108(5) . . ?
C38A C39A O5 125(6) . . ?
O6 C36B C37B 122(4) . . ?
C36B C37B N3 109(4) . . ?
N3 C38B C39B 128(6) . . ?
C38B C39B O5 104(5) . . ?
O9 C40A C41A 119(4) . . ?
C40A C41A N2 111(4) . . ?
C43A C42A N2 108(3) . . ?
O10 C43A C42A 125(4) . . ?
O9 C40B C41B 106(4) . . ?
C40B C41B N2 125(5) . . ?
C43B C42B N2 125(3) . . ?
C42B C43B O10 108(3) . . ?
O7 C44A C45A 110(4) . . ?
C44A C45A N1 105(3) . . ?
N1 C46A C47A 102(3) . . ?
O8 C47A C46A 112(3) . . ?
O7 C44B C45B 104(3) . . ?
C44B C45B N1 123(3) . . ?
N1 C46B C47B 114(3) . . ?
O8 C47B C46B 107(3) . . ?
N1 C48 C49 121(2) . . ?
C48 C49 C50 114(3) . . ?
C51 C50 C49 111(4) . . ?
C52 C51 C50 124(5) . . ?
C51 C52 C54 122(6) . . ?
C54 C53 C55 89(5) . . ?
C53 C54 C52 99(5) . . ?
C57 C56 N2 120(2) . . ?
C58 C57 C56 118(2) . . ?
C59 C58 C57 117(3) . . ?
C60 C59 C58 113(3) . . ?
C61 C60 C59 118(4) . . ?
C60 C61 C62 149(5) . . ?
C61 C62 C63 109(5) . . ?
C65 C64 N3 116(2) . . ?
C64 C65 C66 114(3) . . ?
C67 C66 C65 122(3) . . ?
C68 C67 C66 132(4) . . ?
C67 C68 C69 125(5) . . ?
C68 C69 C71 111(3) . . ?
C69 C71 C70 91.8(19) . . ?
C48 N1 C46B 120(3) . . ?
C48 N1 C46A 98(2) . . ?
C48 N1 C45A 117(3) . . ?
C46A N1 C45A 121(3) . . ?
C48 N1 C45B 102(2) . . ?
C46B N1 C45B 113(3) . . ?
C48 N1 Co3 113.4(13) . . ?
C46B N1 Co3 107.5(18) . . ?
C46A N1 Co3 100.0(18) . . ?
C45A N1 Co3 106.7(17) . . ?
C45B N1 Co3 99.0(17) . . ?
C41B N2 C42B 91(3) . . ?
C41A N2 C42A 136(4) . . ?
C41B N2 C56 121(2) . . ?
C41A N2 C56 99(2) . . ?
C42B N2 C56 121(2) . . ?
C42A N2 C56 103(2) . . ?
C41B N2 Co2 103(3) . . ?
C41A N2 Co2 104(3) . . ?
C42B N2 Co2 102(2) . . ?
C42A N2 Co2 101(2) . . ?
C56 N2 Co2 114.6(13) . . ?
C38B N3 C64 122(3) . . ?
C38A N3 C64 101(3) . . ?
C38B N3 C37B 116(5) . . ?
C64 N3 C37B 99(2) . . ?
C38A N3 C37A 105(5) . . ?
C64 N3 C37A 123(2) . . ?
C38B N3 Co1 103(3) . . ?
C38A N3 Co1 110(4) . . ?
C64 N3 Co1 111.2(15) . . ?
C37B N3 Co1 105(2) . . ?
C37A N3 Co1 105(2) . . ?
C39A O5 Co1 103(2) . . ?
C39B O5 Co1 117(3) . . ?
C39A O5 Dy3 145(4) . . ?
C39B O5 Dy3 141(3) . . ?
Co1 O5 Dy3 101.8(7) . . ?
C36A O6 Co1 117(2) . . ?
C36B O6 Co1 107(2) . . ?
C36A O6 Dy1 138(2) . . ?
C36B O6 Dy1 135(3) . . ?
Co1 O6 Dy1 104.2(5) . . ?
C44B O7 Co3 118.6(17) . . ?
C44A O7 Co3 104.3(18) . . ?
C44B O7 Dy1 130.3(17) . . ?
C44A O7 Dy1 135.1(19) . . ?
Co3 O7 Dy1 103.6(5) . . ?
C47B O8 Co3 111(2) . . ?
C47A O8 Co3 107.4(19) . . ?
C47B O8 Dy2 131.5(16) . . ?
C47A O8 Dy2 144.8(17) . . ?
Co3 O8 Dy2 102.3(4) . . ?
C40A O9 Co2 109(2) . . ?
C40B O9 Co2 120(2) . . ?
C40A O9 Dy2 139(3) . . ?
C40B O9 Dy2 137(2) . . ?
Co2 O9 Dy2 103.4(5) . . ?
C43A O10 Co2 105.5(18) . . ?
C43B O10 Co2 113.2(17) . . ?
C43A O10 Dy3 150.1(18) . . ?
C43B O10 Dy3 142.8(17) . . ?
Co2 O10 Dy3 103.1(5) . . ?
C6 O11 Dy3 134.6(13) . . ?
C6 O12 Co2 124.8(12) . . ?
C11 O13 Co2 125.9(14) . . ?
C11 O14 Dy2 130.0(13) . . ?
C16 O15 Dy2 131.5(12) . . ?
C16 O16 Co3 127.3(14) . . ?
C21 O17 Co3 127.8(12) . . ?
C21 O18 Dy1 135.4(11) . . ?
C26 O20 Dy1 136.3(12) . . ?
C31 O21 Dy1 133.8(14) . . ?
C31 O22 Co1 126.8(12) . . ?
C1 O23 Co1 126.1(12) . . ?
C1 O24 Dy3 135.3(14) . . ?
O30A N4A O28A 120.2(14) . . ?
O30A N4A O32A 120.0(14) . . ?
O28A N4A O32A 119.9(14) . . ?
O30B N4B O28B 120.3(14) . . ?
O30B N4B O32B 119.8(14) . . ?
O28B N4B O32B 119.9(14) . . ?
O6 Co1 O1 87.2(5) . . ?
O6 Co1 O5 91.2(5) . . ?
O1 Co1 O5 87.5(5) . . ?
O6 Co1 O23 176.4(6) . . ?
O1 Co1 O23 93.0(6) . . ?
O5 Co1 O23 92.4(6) . . ?
O6 Co1 O22 91.3(5) . . ?
O1 Co1 O22 93.6(6) . . ?
O5 Co1 O22 177.4(5) . . ?
O23 Co1 O22 85.2(6) . . ?
O6 Co1 N3 86.8(6) . . ?
O1 Co1 N3 172.0(6) . . ?
O5 Co1 N3 87.4(7) . . ?
O23 Co1 N3 93.4(7) . . ?
O22 Co1 N3 91.8(7) . . ?
O6 Co1 Dy3 96.3(3) . . ?
O1 Co1 Dy3 45.4(3) . . ?
O5 Co1 Dy3 43.1(4) . . ?
O23 Co1 Dy3 86.4(4) . . ?
O22 Co1 Dy3 137.5(5) . . ?
N3 Co1 Dy3 130.3(5) . . ?
O6 Co1 Dy1 42.8(4) . . ?
O1 Co1 Dy1 45.6(3) . . ?
O5 Co1 Dy1 97.1(4) . . ?
O23 Co1 Dy1 136.5(5) . . ?
O22 Co1 Dy1 85.3(4) . . ?
N3 Co1 Dy1 129.2(5) . . ?
Dy3 Co1 Dy1 72.90(5) . . ?
O3 Co2 O9 87.7(5) . . ?
O3 Co2 O13 92.6(5) . . ?
O9 Co2 O13 91.3(5) . . ?
O3 Co2 O12 93.8(5) . . ?
O9 Co2 O12 176.5(5) . . ?
O13 Co2 O12 85.5(5) . . ?
O3 Co2 O10 86.3(5) . . ?
O9 Co2 O10 92.2(5) . . ?
O13 Co2 O10 176.3(5) . . ?
O12 Co2 O10 91.1(5) . . ?
O3 Co2 N2 171.7(6) . . ?
O9 Co2 N2 85.8(7) . . ?
O13 Co2 N2 92.7(6) . . ?
O12 Co2 N2 92.9(7) . . ?
O10 Co2 N2 88.8(6) . . ?
O3 Co2 Dy2 46.0(3) . . ?
O9 Co2 Dy2 42.6(4) . . ?
O13 Co2 Dy2 85.9(4) . . ?
O12 Co2 Dy2 138.3(4) . . ?
O10 Co2 Dy2 95.8(4) . . ?
N2 Co2 Dy2 128.2(5) . . ?
O3 Co2 Dy3 44.9(3) . . ?
O9 Co2 Dy3 97.1(3) . . ?
O13 Co2 Dy3 135.8(4) . . ?
O12 Co2 Dy3 86.2(3) . . ?
O10 Co2 Dy3 42.3(4) . . ?
N2 Co2 Dy3 131.0(5) . . ?
Dy2 Co2 Dy3 72.36(5) . . ?
O7 Co3 O16 179.4(6) . . ?
O7 Co3 O17 93.8(5) . . ?
O16 Co3 O17 85.7(6) . . ?
O7 Co3 O4 86.2(5) . . ?
O16 Co3 O4 94.2(5) . . ?
O17 Co3 O4 93.3(5) . . ?
O7 Co3 O8 87.2(5) . . ?
O16 Co3 O8 93.3(5) . . ?
O17 Co3 O8 179.0(5) . . ?
O4 Co3 O8 86.9(5) . . ?
O7 Co3 N1 87.8(6) . . ?
O16 Co3 N1 91.9(6) . . ?
O17 Co3 N1 93.3(6) . . ?
O4 Co3 N1 171.3(6) . . ?
O8 Co3 N1 86.6(6) . . ?
O7 Co3 Dy2 95.5(4) . . ?
O16 Co3 Dy2 85.1(4) . . ?
O17 Co3 Dy2 137.3(4) . . ?
O4 Co3 Dy2 46.1(3) . . ?
O8 Co3 Dy2 42.6(3) . . ?
N1 Co3 Dy2 128.6(5) . . ?
O7 Co3 Dy1 43.3(3) . . ?
O16 Co3 Dy1 136.9(4) . . ?
O17 Co3 Dy1 86.3(4) . . ?
O4 Co3 Dy1 44.2(3) . . ?
O8 Co3 Dy1 94.5(4) . . ?
N1 Co3 Dy1 130.8(4) . . ?
Dy2 Co3 Dy1 72.90(6) . . ?
O20 Dy1 O6 74.4(4) . . ?
O20 Dy1 O21 111.7(4) . . ?
O6 Dy1 O21 75.8(5) . . ?
O20 Dy1 O7 141.2(4) . . ?
O6 Dy1 O7 144.3(4) . . ?
O21 Dy1 O7 88.8(4) . . ?
O20 Dy1 O4 79.2(4) . . ?
O6 Dy1 O4 138.7(4) . . ?
O21 Dy1 O4 144.5(4) . . ?
O7 Dy1 O4 66.4(3) . . ?
O20 Dy1 O18 76.8(4) . . ?
O6 Dy1 O18 128.3(4) . . ?
O21 Dy1 O18 76.4(4) . . ?
O7 Dy1 O18 76.7(4) . . ?
O4 Dy1 O18 73.5(4) . . ?
O20 Dy1 O2 90.6(4) . . ?
O6 Dy1 O2 80.7(4) . . ?
O21 Dy1 O2 141.2(4) . . ?
O7 Dy1 O2 92.8(4) . . ?
O4 Dy1 O2 68.4(4) . . ?
O18 Dy1 O2 141.5(4) . . ?
O20 Dy1 O1 137.7(4) . . ?
O6 Dy1 O1 66.6(4) . . ?
O21 Dy1 O1 74.2(4) . . ?
O7 Dy1 O1 78.3(4) . . ?
O4 Dy1 O1 121.2(4) . . ?
O18 Dy1 O1 141.5(4) . . ?
O2 Dy1 O1 68.2(3) . . ?
O20 Dy1 Co1 107.2(3) . . ?
O6 Dy1 Co1 33.0(3) . . ?
O21 Dy1 Co1 66.5(3) . . ?
O7 Dy1 Co1 111.3(3) . . ?
O4 Dy1 Co1 144.8(3) . . ?
O18 Dy1 Co1 141.5(3) . . ?
O2 Dy1 Co1 76.9(2) . . ?
O1 Dy1 Co1 34.4(3) . . ?
O20 Dy1 Co3 109.1(3) . . ?
O6 Dy1 Co3 165.0(3) . . ?
O21 Dy1 Co3 114.7(4) . . ?
O7 Dy1 Co3 33.1(3) . . ?
O4 Dy1 Co3 34.2(2) . . ?
O18 Dy1 Co3 66.2(3) . . ?
O2 Dy1 Co3 84.7(3) . . ?
O1 Dy1 Co3 104.9(3) . . ?
Co1 Dy1 Co3 139.22(6) . . ?
O20 Dy1 Dy3 118.9(3) . . ?
O6 Dy1 Dy3 73.3(3) . . ?
O21 Dy1 Dy3 108.6(3) . . ?
O7 Dy1 Dy3 81.8(3) . . ?
O4 Dy1 Dy3 93.2(3) . . ?
O18 Dy1 Dy3 157.8(3) . . ?
O2 Dy1 Dy3 34.0(2) . . ?
O1 Dy1 Dy3 34.4(3) . . ?
Co1 Dy1 Dy3 52.94(4) . . ?
Co3 Dy1 Dy3 92.77(5) . . ?
O20 Dy1 Dy2 89.4(3) . . ?
O6 Dy1 Dy2 113.6(3) . . ?
O21 Dy1 Dy2 158.8(3) . . ?
O7 Dy1 Dy2 72.5(3) . . ?
O4 Dy1 Dy2 34.5(3) . . ?
O18 Dy1 Dy2 108.0(3) . . ?
O2 Dy1 Dy2 34.6(3) . . ?
O1 Dy1 Dy2 91.7(2) . . ?
Co1 Dy1 Dy2 110.30(5) . . ?
Co3 Dy1 Dy2 52.84(5) . . ?
Dy3 Dy1 Dy2 59.72(2) . . ?
O8 Dy2 O9 143.9(4) . . ?
O8 Dy2 O15 81.0(5) . . ?
O9 Dy2 O15 122.3(5) . . ?
O8 Dy2 O14 84.9(4) . . ?
O9 Dy2 O14 76.5(5) . . ?
O15 Dy2 O14 75.3(5) . . ?
O8 Dy2 O26 142.8(4) . . ?
O9 Dy2 O26 72.9(4) . . ?
O15 Dy2 O26 78.9(5) . . ?
O14 Dy2 O26 119.3(4) . . ?
O8 Dy2 O4 69.0(4) . . ?
O9 Dy2 O4 139.3(4) . . ?
O15 Dy2 O4 75.0(4) . . ?
O14 Dy2 O4 142.9(4) . . ?
O26 Dy2 O4 75.6(4) . . ?
O8 Dy2 O2 93.7(4) . . ?
O9 Dy2 O2 83.1(4) . . ?
O15 Dy2 O2 141.9(4) . . ?
O14 Dy2 O2 142.2(4) . . ?
O26 Dy2 O2 83.4(4) . . ?
O4 Dy2 O2 68.0(4) . . ?
O8 Dy2 O3 77.2(4) . . ?
O9 Dy2 O3 68.1(4) . . ?
O15 Dy2 O3 143.3(4) . . ?
O14 Dy2 O3 73.7(4) . . ?
O26 Dy2 O3 134.2(4) . . ?
O4 Dy2 O3 122.3(3) . . ?
O2 Dy2 O3 69.2(3) . . ?
O8 Dy2 Co3 35.1(3) . . ?
O9 Dy2 Co3 169.0(3) . . ?
O15 Dy2 Co3 68.1(4) . . ?
O14 Dy2 Co3 111.5(4) . . ?
O26 Dy2 Co3 107.8(3) . . ?
O4 Dy2 Co3 35.3(2) . . ?
O2 Dy2 Co3 86.0(3) . . ?
O3 Dy2 Co3 106.1(3) . . ?
O8 Dy2 Co2 110.0(3) . . ?
O9 Dy2 Co2 34.1(3) . . ?
O15 Dy2 Co2 139.2(4) . . ?
O14 Dy2 Co2 67.2(3) . . ?
O26 Dy2 Co2 105.7(3) . . ?
O4 Dy2 Co2 145.8(2) . . ?
O2 Dy2 Co2 78.0(3) . . ?
O3 Dy2 Co2 34.6(3) . . ?
Co3 Dy2 Co2 140.71(6) . . ?
O8 Dy2 Dy3 81.3(3) . . ?
O9 Dy2 Dy3 76.0(3) . . ?
O15 Dy2 Dy3 161.4(4) . . ?
O14 Dy2 Dy3 108.9(3) . . ?
O26 Dy2 Dy3 112.5(3) . . ?
O4 Dy2 Dy3 93.2(2) . . ?
O2 Dy2 Dy3 34.2(2) . . ?
O3 Dy2 Dy3 35.2(2) . . ?
Co3 Dy2 Dy3 93.86(5) . . ?
Co2 Dy2 Dy3 54.09(4) . . ?
O8 Dy2 Dy1 74.6(2) . . ?
O9 Dy2 Dy1 115.6(3) . . ?
O15 Dy2 Dy1 109.3(4) . . ?
O14 Dy2 Dy1 157.6(4) . . ?
O26 Dy2 Dy1 82.9(2) . . ?
O4 Dy2 Dy1 34.3(2) . . ?
O2 Dy2 Dy1 34.6(3) . . ?
O3 Dy2 Dy1 92.9(2) . . ?
Co3 Dy2 Dy1 54.25(4) . . ?
Co2 Dy2 Dy1 111.48(5) . . ?
Dy3 Dy2 Dy1 59.93(2) . . ?
O5 Dy3 O10 83.2(5) . . ?
O5 Dy3 O24 75.9(5) . . ?
O10 Dy3 O24 125.0(5) . . ?
O5 Dy3 O2 82.8(4) . . ?
O10 Dy3 O2 81.7(4) . . ?
O24 Dy3 O2 142.4(4) . . ?
O5 Dy3 O1 69.5(4) . . ?
O10 Dy3 O1 142.1(4) . . ?
O24 Dy3 O1 74.1(4) . . ?
O2 Dy3 O1 69.5(3) . . ?
O5 Dy3 O11 122.1(5) . . ?
O10 Dy3 O11 75.0(5) . . ?
O24 Dy3 O11 74.6(5) . . ?
O2 Dy3 O11 142.6(4) . . ?
O1 Dy3 O11 141.9(4) . . ?
O5 Dy3 O3 142.5(4) . . ?
O10 Dy3 O3 68.1(4) . . ?
O24 Dy3 O3 140.4(4) . . ?
O2 Dy3 O3 70.1(3) . . ?
O1 Dy3 O3 120.6(4) . . ?
O11 Dy3 O3 74.2(4) . . ?
O5 Dy3 O25 139.7(4) . . ?
O10 Dy3 O25 136.7(4) . . ?
O24 Dy3 O25 81.7(6) . . ?
O2 Dy3 O25 95.8(5) . . ?
O1 Dy3 O25 72.3(4) . . ?
O11 Dy3 O25 82.2(5) . . ?
O3 Dy3 O25 70.6(4) . . ?
O5 Dy3 Co1 35.1(3) . . ?
O10 Dy3 Co1 116.6(3) . . ?
O24 Dy3 Co1 66.3(3) . . ?
O2 Dy3 Co1 78.4(2) . . ?
O1 Dy3 Co1 35.1(3) . . ?
O11 Dy3 Co1 138.4(3) . . ?
O3 Dy3 Co1 147.2(2) . . ?
O25 Dy3 Co1 104.9(3) . . ?
O5 Dy3 Co2 116.5(3) . . ?
O10 Dy3 Co2 34.6(3) . . ?
O24 Dy3 Co2 139.4(3) . . ?
O2 Dy3 Co2 78.0(2) . . ?
O1 Dy3 Co2 146.1(2) . . ?
O11 Dy3 Co2 66.2(3) . . ?
O3 Dy3 Co2 34.1(3) . . ?
O25 Dy3 Co2 102.4(3) . . ?
Co1 Dy3 Co2 145.40(7) . . ?
O5 Dy3 Dy2 115.4(3) . . ?
O10 Dy3 Dy2 75.1(3) . . ?
O24 Dy3 Dy2 159.2(4) . . ?
O2 Dy3 Dy2 34.9(2) . . ?
O1 Dy3 Dy2 93.0(3) . . ?
O11 Dy3 Dy2 109.6(3) . . ?
O3 Dy3 Dy2 35.5(2) . . ?
O25 Dy3 Dy2 78.8(4) . . ?
Co1 Dy3 Dy2 112.05(5) . . ?
Co2 Dy3 Dy2 53.55(5) . . ?
O5 Dy3 Dy1 76.3(3) . . ?
O10 Dy3 Dy1 114.2(3) . . ?
O24 Dy3 Dy1 109.2(3) . . ?
O2 Dy3 Dy1 34.6(3) . . ?
O1 Dy3 Dy1 35.2(2) . . ?
O11 Dy3 Dy1 161.2(4) . . ?
O3 Dy3 Dy1 93.6(3) . . ?
O25 Dy3 Dy1 80.2(4) . . ?
Co1 Dy3 Dy1 54.15(4) . . ?
Co2 Dy3 Dy1 111.37(5) . . ?
Dy2 Dy3 Dy1 60.35(2) . . ?
Co3 O4 Dy1 101.6(4) . . ?
Co3 O4 Dy2 98.6(4) . . ?
Dy1 O4 Dy2 111.2(4) . . ?
Dy3 O2 Dy1 111.4(4) . . ?
Dy3 O2 Dy2 110.9(4) . . ?
Dy1 O2 Dy2 110.8(5) . . ?
Co1 O1 Dy3 99.5(5) . . ?
Co1 O1 Dy1 100.1(4) . . ?
Dy3 O1 Dy1 110.4(4) . . ?
Co2 O3 Dy3 101.0(5) . . ?
Co2 O3 Dy2 99.4(4) . . ?
Dy3 O3 Dy2 109.3(4) . . ?

_refine_diff_density_max         3.488
_refine_diff_density_min         -2.504
_refine_diff_density_rms         0.218



#END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_preparation       'Magnetic properties'
