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#$Date: 2024-03-04 22:15:30 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/50/7715018.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715018
loop_
_publ_author_name
'Bonnenfant, Chloë'
'Vadra, Nahir'
'Rouzières, Mathieu'
'Clérac, Rodolphe'
'Cukiernik, Fabio D.'
'Alborés, Pablo'
_publ_section_title
;
 Alkyl chain length influence of the functionalized diethanolamine ligand
 on the slow relaxation of the magnetization in {CoIII3DyIII3} complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2815
_journal_page_last               2825
_journal_paper_doi               10.1039/d3dt03656a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C46 H90 Co2 Dy2 N2 O18'
_chemical_formula_weight         1402.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-07 deposited with the CCDC.	2024-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.754(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1479(5)
_cell_length_b                   14.3681(6)
_cell_length_c                   25.5601(8)
_cell_measurement_reflns_used    6314
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9270
_cell_measurement_theta_min      3.8360
_cell_volume                     5917.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28678
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         3.713
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63024
_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_crystal_colour            blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       prism
_exptl_crystal_F_000             2840
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/methanol'
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.912
_refine_diff_density_min         -1.601
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         12689
_refine_ls_number_restraints     348
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+43.2064P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8498
_reflns_number_total             12689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03656a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7715018--7715021.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715018
_shelx_shelxl_version_number     2014/7
_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'
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
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'
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 . . ?
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 . ?
