#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:59:49 +0200 (lun 06 de sep de 2021) $
#$Revision: 268726 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/77/7707710.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_7707710
loop_
_publ_author_name
'Basak, Dipmalya'
'Martí, Emma Regincós'
'Murrie, Mark'
'Nemec, Ivan'
'Ray, Debashis'
_publ_section_title
;
 Solvent-induced structural transformation from heptanuclear to
 decanuclear [Co-Ln] coordination clusters: trapping of unique
 counteranion and understanding of aggregation pathways.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9574
_journal_page_last               9588
_journal_paper_doi               10.1039/d1dt01278a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C86 H136 Co7 Dy3 N4 O38'
_chemical_formula_sum            'C86 H136 Co7 Dy3 N4 O38'
_chemical_formula_weight         2734.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.441(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1864(11)
_cell_length_b                   38.561(2)
_cell_length_c                   18.5641(11)
_cell_measurement_reflns_used    47139
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.209
_cell_measurement_theta_min      2.893
_cell_volume                     12350.2(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47139
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.209
_diffrn_reflns_theta_max         25.209
_diffrn_reflns_theta_min         2.893
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       Block
_exptl_crystal_F_000             5484
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.088
_refine_diff_density_min         -1.940
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10999
_refine_ls_number_restraints     488
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0892
_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)+(0.1240P)²+266.5813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.3104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5523
_reflns_number_total             10999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01278a2.cif
_cod_data_source_block           Complex5
_cod_depositor_comments
'Adding full bibliography for 7707708--7707712.cif.'
_cod_original_cell_volume        12350.3(13)
_cod_database_code               7707710
_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.
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.37121(5) 0.64292(2) 0.32289(4) 0.0820(3) Uani 1 1 d D . . . .
Dy2 Dy 0.5000 0.73469(4) 0.2500 0.1213(6) Uani 1 2 d DS T P . .
Co3 Co 0.5000 0.60108(7) 0.2500 0.0645(7) Uani 1 2 d S T P . .
Co2 Co 0.40016(12) 0.55679(5) 0.30960(10) 0.0680(5) Uani 1 1 d D . . . .
Co1 Co 0.53944(12) 0.60044(5) 0.42083(11) 0.0721(6) Uani 1 1 d D . . . .
Co4 Co 0.33440(17) 0.70694(7) 0.20278(14) 0.1016(8) Uani 1 1 d D . . . .
O1 O 0.3973(6) 0.5269(3) 0.2289(5) 0.071(2) Uani 1 1 d . . . . .
O15 O 0.5081(5) 0.5646(2) 0.3306(5) 0.067(2) Uani 1 1 d D . . . .
O16 O 0.3905(6) 0.5965(2) 0.2434(5) 0.069(2) Uani 1 1 d D . . . .
O2 O 0.4146(6) 0.5889(3) 0.3914(5) 0.071(2) Uani 1 1 d . . . . .
O5 O 0.5339(7) 0.6292(3) 0.5104(6) 0.089(3) Uani 1 1 d . . . . .
O14 O 0.6576(6) 0.5984(3) 0.4306(6) 0.088(3) Uani 1 1 d . . . . .
O17 O 0.5031(6) 0.6344(3) 0.3328(6) 0.077(3) Uani 1 1 d D . . . .
O13 O 0.6159(6) 0.5607(3) 0.4955(6) 0.086(3) Uani 1 1 d . . . . .
O4 O 0.3077(7) 0.6596(3) 0.2011(6) 0.090(3) Uani 1 1 d . . . . .
O7 O 0.2896(6) 0.5521(3) 0.2857(6) 0.080(3) Uani 1 1 d . . . . .
O8 O 0.2617(7) 0.6074(3) 0.3017(7) 0.095(3) Uani 1 1 d . . . . .
O18 O 0.4129(7) 0.7001(3) 0.2985(6) 0.092(3) Uani 1 1 d D . . . .
N1 N 0.4117(7) 0.5218(3) 0.3821(6) 0.069(3) Uani 1 1 d . . . . .
O19 O 0.4165(7) 0.6968(3) 0.1641(7) 0.101(4) Uani 1 1 d D . . . .
O6 O 0.4284(7) 0.6584(3) 0.4483(7) 0.099(3) Uani 1 1 d . . . . .
O9 O 0.2787(8) 0.6823(3) 0.3390(7) 0.104(4) Uani 1 1 d . . . . .
O10 O 0.2585(8) 0.7206(3) 0.2459(7) 0.109(4) Uani 1 1 d . . . . .
O3 O 0.3660(9) 0.7535(4) 0.2056(8) 0.124(4) Uani 1 1 d . . . . .
C20 C 0.6710(10) 0.5736(5) 0.4759(9) 0.080(4) Uani 1 1 d . . . . .
C7 C 0.4014(9) 0.4894(4) 0.3682(9) 0.077(4) Uani 1 1 d . . . . .
H7 H 0.4032 0.4749 0.4087 0.092 Uiso 1 1 calc R . . . .
C2 C 0.3896(10) 0.4933(4) 0.2305(9) 0.080(4) Uani 1 1 d . . . . .
C10 C 0.2449(10) 0.5774(5) 0.2890(9) 0.081(4) Uani 1 1 d . . . . .
C9 C 0.3926(9) 0.5718(4) 0.4499(8) 0.079(4) Uani 1 1 d . . . . .
H9A H 0.3366 0.5706 0.4363 0.095 Uiso 1 1 calc R . . . .
H9B H 0.4125 0.5843 0.4974 0.095 Uiso 1 1 calc R . . . .
C15 C 0.4812(11) 0.6504(4) 0.5076(9) 0.082(4) Uani 1 1 d . . . . .
C8 C 0.4265(10) 0.5357(4) 0.4578(8) 0.081(4) Uani 1 1 d . . . . .
H8A H 0.4819 0.5366 0.4841 0.097 Uiso 1 1 calc R . . . .
H8B H 0.4026 0.5212 0.4868 0.097 Uiso 1 1 calc R . . . .
N2 N 0.2607(10) 0.7098(5) 0.1074(9) 0.113(5) Uani 1 1 d . . . . .
C1 C 0.3874(11) 0.4738(5) 0.2952(11) 0.095(5) Uani 1 1 d . . . . .
C16 C 0.4729(12) 0.6656(5) 0.5794(11) 0.099(5) Uani 1 1 d . . . . .
C34 C 0.2411(12) 0.7067(6) 0.3007(11) 0.104(6) Uani 1 1 d . . . . .
C3 C 0.3822(12) 0.4760(5) 0.1631(11) 0.105(6) Uani 1 1 d . . . . .
H3 H 0.3831 0.4882 0.1201 0.126 Uiso 1 1 calc R . . . .
C31 C 0.2275(13) 0.7400(6) 0.0776(11) 0.108(6) Uani 1 1 d . . . . .
H31 H 0.1856 0.7397 0.0331 0.130 Uiso 1 1 calc R . . . .
C6 C 0.3788(13) 0.4382(6) 0.2909(13) 0.119(7) Uani 1 1 d . . . . .
H6 H 0.3791 0.4256 0.3337 0.142 Uiso 1 1 calc R . . . .
C26 C 0.2552(13) 0.7726(6) 0.1129(12) 0.110(6) Uani 1 1 d . . . . .
C21 C 0.7508(13) 0.5584(6) 0.5043(13) 0.110(6) Uani 1 1 d D . . . .
C25 C 0.3201(14) 0.7785(6) 0.1684(13) 0.111(6) Uani 1 1 d . . . . .
C32 C 0.2365(12) 0.6754(5) 0.0786(11) 0.108(6) Uani 1 1 d . . . . .
H32A H 0.2713 0.6662 0.0531 0.129 Uiso 1 1 calc R . . . .
H32B H 0.1845 0.6760 0.0427 0.129 Uiso 1 1 calc R . . . .
C11 C 0.1600(12) 0.5654(6) 0.2756(13) 0.114(6) Uani 1 1 d D . . . .
C35 C 0.1763(14) 0.7221(6) 0.3247(13) 0.119(7) Uani 1 1 d D . . . .
C33 C 0.2385(13) 0.6531(6) 0.1455(11) 0.110(6) Uani 1 1 d . . . . .
H33A H 0.1955 0.6589 0.1637 0.132 Uiso 1 1 calc R . . . .
H33B H 0.2347 0.6288 0.1314 0.132 Uiso 1 1 calc R . . . .
C17 C 0.4838(16) 0.7049(6) 0.5756(14) 0.147(9) Uani 1 1 d . . . . .
H17A H 0.5302 0.7096 0.5633 0.221 Uiso 1 1 calc GR . . . .
H17B H 0.4877 0.7150 0.6239 0.221 Uiso 1 1 calc GR . . . .
H17C H 0.4401 0.7146 0.5372 0.221 Uiso 1 1 calc GR . . . .
C27 C 0.2009(15) 0.8003(7) 0.0730(14) 0.134(8) Uani 1 1 d . . . . .
H27 H 0.1571 0.7963 0.0314 0.161 Uiso 1 1 calc R . . . .
C4 C 0.3734(15) 0.4395(7) 0.1610(15) 0.141(8) Uani 1 1 d . . . . .
H4 H 0.3699 0.4275 0.1165 0.169 Uiso 1 1 calc R . . . .
C18 C 0.5327(17) 0.6531(7) 0.6464(14) 0.166(10) Uani 1 1 d . . . . .
H18A H 0.5212 0.6297 0.6567 0.249 Uiso 1 1 calc GR . . . .
H18B H 0.5343 0.6676 0.6890 0.249 Uiso 1 1 calc GR . . . .
H18C H 0.5820 0.6538 0.6378 0.249 Uiso 1 1 calc GR . . . .
O11 O 0.4934(14) 0.7742(7) 0.3367(15) 0.218 Uani 1 1 d D . . . .
C5 C 0.3699(16) 0.4214(7) 0.2236(16) 0.151(9) Uani 1 1 d . . . . .
H5 H 0.3614 0.3976 0.2203 0.181 Uiso 1 1 calc R . . . .
C28 C 0.2227(17) 0.8326(8) 0.1045(16) 0.149(9) Uani 1 1 d . . . . .
H28 H 0.1882 0.8506 0.0851 0.178 Uiso 1 1 calc R . . . .
C19 C 0.3891(16) 0.6605(7) 0.5811(15) 0.158(9) Uani 1 1 d . . . . .
H19A H 0.3538 0.6727 0.5393 0.237 Uiso 1 1 calc GR . . . .
H19B H 0.3850 0.6694 0.6280 0.237 Uiso 1 1 calc GR . . . .
H19C H 0.3766 0.6363 0.5770 0.237 Uiso 1 1 calc GR . . . .
C30 C 0.3349(17) 0.8123(7) 0.1940(16) 0.155(9) Uani 1 1 d . . . . .
H30 H 0.3780 0.8167 0.2360 0.186 Uiso 1 1 calc R . . . .
C14 C 0.1425(15) 0.5313(8) 0.2443(18) 0.171(10) Uani 1 1 d . . . . .
H14A H 0.1563 0.5145 0.2846 0.257 Uiso 1 1 calc GR . . . .
H14B H 0.1715 0.5269 0.2101 0.257 Uiso 1 1 calc GR . . . .
H14C H 0.0881 0.5296 0.2173 0.257 Uiso 1 1 calc GR . . . .
C29 C 0.286(2) 0.8407(9) 0.1582(19) 0.172(11) Uani 1 1 d . . . . .
H29 H 0.2992 0.8635 0.1725 0.206 Uiso 1 1 calc R . . . .
C22 C 0.8095(16) 0.5855(8) 0.5338(18) 0.181(11) Uani 1 1 d . . . . .
H22A H 0.8130 0.5907 0.5853 0.272 Uiso 1 1 calc GR . . . .
H22B H 0.7949 0.6060 0.5033 0.272 Uiso 1 1 calc GR . . . .
H22C H 0.8588 0.5774 0.5320 0.272 Uiso 1 1 calc GR . . . .
C40 C 0.506(2) 0.7693(9) 0.4017(17) 0.192 Uani 1 1 d D . . . .
C23 C 0.7751(18) 0.5466(8) 0.4347(18) 0.187(12) Uani 1 1 d . . . . .
H23A H 0.8291 0.5515 0.4441 0.280 Uiso 1 1 calc GR . . . .
H23B H 0.7450 0.5590 0.3903 0.280 Uiso 1 1 calc GR . . . .
H23C H 0.7662 0.5222 0.4268 0.280 Uiso 1 1 calc GR . . . .
C37A C 0.119(2) 0.6938(10) 0.320(3) 0.145(15) Uani 0.62(4) 1 d D U . A 1
H37A H 0.0764 0.7028 0.3354 0.217 Uiso 0.62(4) 1 calc R . . A 1
H37B H 0.0992 0.6853 0.2693 0.217 Uiso 0.62(4) 1 calc R . . A 1
H37C H 0.1432 0.6753 0.3538 0.217 Uiso 0.62(4) 1 calc R . . A 1
C13A C 0.106(2) 0.5937(14) 0.224(3) 0.141(16) Uani 0.68(9) 1 d D U . B 1
H13A H 0.1196 0.6161 0.2465 0.212 Uiso 0.68(9) 1 calc R . . B 1
H13B H 0.1132 0.5935 0.1746 0.212 Uiso 0.68(9) 1 calc R . . B 1
H13C H 0.0531 0.5887 0.2185 0.212 Uiso 0.68(9) 1 calc R . . B 1
C37B C 0.168(4) 0.7086(18) 0.397(3) 0.13(2) Uani 0.38(4) 1 d D U . A 2
H37E H 0.1250 0.7201 0.4073 0.195 Uiso 0.38(4) 1 calc R . . A 2
H37F H 0.1581 0.6841 0.3929 0.195 Uiso 0.38(4) 1 calc R . . A 2
H37G H 0.2144 0.7130 0.4383 0.195 Uiso 0.38(4) 1 calc R . . A 2
C13B C 0.105(5) 0.576(4) 0.194(4) 0.14(3) Uani 0.32(9) 1 d D U . B 2
H13D H 0.1008 0.6004 0.1904 0.213 Uiso 0.32(9) 1 calc R . . B 2
H13E H 0.1272 0.5672 0.1566 0.213 Uiso 0.32(9) 1 calc R . . B 2
H13F H 0.0552 0.5655 0.1856 0.213 Uiso 0.32(9) 1 calc R . . B 2
C24A C 0.753(2) 0.5225(9) 0.535(2) 0.148(14) Uani 0.73(4) 1 d D U . C 1
H24A H 0.7079 0.5100 0.5053 0.222 Uiso 0.73(4) 1 calc R . . C 1
H24B H 0.7988 0.5108 0.5316 0.222 Uiso 0.73(4) 1 calc R . . C 1
H24C H 0.7543 0.5234 0.5867 0.222 Uiso 0.73(4) 1 calc R . . C 1
C36A C 0.124(2) 0.7452(12) 0.263(2) 0.152(16) Uani 0.69(5) 1 d D U . A 1
H36A H 0.1514 0.7656 0.2575 0.229 Uiso 0.69(5) 1 calc R . . A 1
H36B H 0.1067 0.7327 0.2162 0.229 Uiso 0.69(5) 1 calc R . . A 1
H36C H 0.0792 0.7518 0.2777 0.229 Uiso 0.69(5) 1 calc R . . A 1
C24B C 0.769(5) 0.552(3) 0.587(2) 0.13(3) Uani 0.27(4) 1 d D U . C 2
H24D H 0.7381 0.5329 0.5950 0.198 Uiso 0.27(4) 1 calc R . . C 2
H24E H 0.8229 0.5462 0.6090 0.198 Uiso 0.27(4) 1 calc R . . C 2
H24F H 0.7577 0.5723 0.6115 0.198 Uiso 0.27(4) 1 calc R . . C 2
C36B C 0.182(6) 0.7609(11) 0.310(6) 0.15(3) Uani 0.31(5) 1 d D U . A 2
H36D H 0.1873 0.7643 0.2608 0.232 Uiso 0.31(5) 1 calc R . . A 2
H36E H 0.1361 0.7724 0.3127 0.232 Uiso 0.31(5) 1 calc R . . A 2
H36F H 0.2265 0.7704 0.3481 0.232 Uiso 0.31(5) 1 calc R . . A 2
C38 C 0.216(2) 0.7356(10) 0.405(2) 0.220(15) Uani 1 1 d . . . . .
H37D H 0.1778 0.7379 0.4306 0.331 Uiso 1 1 calc GR . . . .
H38A H 0.2383 0.7578 0.4019 0.331 Uiso 1 1 calc GR . . . .
H38B H 0.2552 0.7197 0.4316 0.331 Uiso 1 1 calc GR . . . .
C42 C 0.5221(19) 0.7977(8) 0.5290(16) 0.191 Uani 1 1 d D . . . .
H42A H 0.4988 0.8152 0.5514 0.287 Uiso 1 1 calc GR . . . .
H42B H 0.5772 0.8012 0.5446 0.287 Uiso 1 1 calc GR . . . .
H42C H 0.5111 0.7752 0.5454 0.287 Uiso 1 1 calc GR . . . .
C12 C 0.1464(17) 0.5688(8) 0.3500(17) 0.181(11) Uani 1 1 d . . . . .
H12A H 0.0974 0.5585 0.3469 0.271 Uiso 1 1 calc GR . . . .
H12B H 0.1459 0.5928 0.3628 0.271 Uiso 1 1 calc GR . . . .
H12C H 0.1870 0.5571 0.3883 0.271 Uiso 1 1 calc GR . . . .
O12 O 0.5633(19) 0.7540(8) 0.4366(18) 0.259 Uani 1 1 d D . . . .
C41 C 0.4898(19) 0.7999(8) 0.4444(16) 0.175 Uani 1 1 d D . . . .
C44 C 0.403(2) 0.8020(11) 0.428(2) 0.251 Uani 1 1 d D . . . .
H44A H 0.3803 0.7797 0.4119 0.377 Uiso 1 1 calc GR . . . .
H44B H 0.3817 0.8188 0.3890 0.377 Uiso 1 1 calc GR . . . .
H44C H 0.3921 0.8089 0.4735 0.377 Uiso 1 1 calc GR . . . .
C43 C 0.504(3) 0.8353(9) 0.416(2) 0.256 Uani 1 1 d D . . . .
H43A H 0.5098 0.8521 0.4559 0.385 Uiso 1 1 calc GR . . . .
H43B H 0.4603 0.8416 0.3732 0.385 Uiso 1 1 calc GR . . . .
H43C H 0.5499 0.8347 0.4017 0.385 Uiso 1 1 calc GR . . . .
H15 H 0.532(5) 0.548(2) 0.328(5) 0.070 Uiso 1 1 d D . . . .
H16 H 0.355(5) 0.5907(19) 0.206(3) 0.070 Uiso 1 1 d D . . . .
H17 H 0.507(3) 0.6539(12) 0.321(8) 0.070 Uiso 1 1 d D . . . .
H18 H 0.414(6) 0.7185(15) 0.320(4) 0.070 Uiso 1 1 d D . . . .
H19 H 0.402(3) 0.7067(13) 0.1241(15) 0.070 Uiso 1 1 d D . . . .
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
Co3 Dy1 H17 44(2) . . ?
Co2 Dy1 Co3 51.13(5) . . ?
Co2 Dy1 Co1 55.82(5) . . ?
Co2 Dy1 H17 89.3(13) . . ?
Co1 Dy1 Co3 52.01(3) . . ?
Co1 Dy1 H17 51.4(14) . . ?
Co4 Dy1 Co3 95.97(6) . . ?
Co4 Dy1 Co2 134.29(6) . . ?
Co4 Dy1 Co1 132.83(7) . . ?
Co4 Dy1 H17 81.4(14) . . ?
O16 Dy1 Co3 33.5(2) . . ?
O16 Dy1 Co2 34.1(2) . . ?
O16 Dy1 Co1 72.1(2) . . ?
O16 Dy1 Co4 100.5(2) . . ?
O16 Dy1 O2 66.4(3) . . ?
O16 Dy1 O18 116.5(3) . . ?
O16 Dy1 H17 77(3) . . ?
O2 Dy1 Co3 70.0(2) . . ?
O2 Dy1 Co2 33.6(2) . . ?
O2 Dy1 Co1 39.7(2) . . ?
O2 Dy1 Co4 165.7(2) . . ?
O2 Dy1 H17 89.8(10) . . ?
O17 Dy1 Co3 34.0(2) . . ?
O17 Dy1 Co2 72.1(2) . . ?
O17 Dy1 Co1 35.3(2) . . ?
O17 Dy1 Co4 98.2(2) . . ?
O17 Dy1 O16 66.8(3) . . ?
O17 Dy1 O2 71.9(3) . . ?
O17 Dy1 O18 76.8(4) . . ?
O17 Dy1 H17 18.4(6) . . ?
O4 Dy1 Co3 86.3(3) . . ?
O4 Dy1 Co2 104.2(3) . . ?
O4 Dy1 Co1 138.1(3) . . ?
O4 Dy1 Co4 34.6(3) . . ?
O4 Dy1 O16 74.2(4) . . ?
O4 Dy1 O2 137.4(4) . . ?
O4 Dy1 O17 107.3(4) . . ?
O4 Dy1 O8 82.0(4) . . ?
O4 Dy1 O18 69.4(4) . . ?
O4 Dy1 O6 148.5(4) . . ?
O4 Dy1 O9 77.7(4) . . ?
O4 Dy1 H17 97(3) . . ?
O8 Dy1 Co3 107.9(3) . . ?
O8 Dy1 Co2 63.8(3) . . ?
O8 Dy1 Co1 112.2(3) . . ?
O8 Dy1 Co4 110.4(3) . . ?
O8 Dy1 O16 75.2(4) . . ?
O8 Dy1 O2 72.9(4) . . ?
O8 Dy1 O17 135.8(4) . . ?
O8 Dy1 O18 143.1(4) . . ?
O8 Dy1 O9 78.2(4) . . ?
O8 Dy1 H17 152(2) . . ?
O18 Dy1 Co3 93.5(3) . . ?
O18 Dy1 Co2 144.6(3) . . ?
O18 Dy1 Co1 104.7(3) . . ?
O18 Dy1 Co4 35.8(3) . . ?
O18 Dy1 O2 143.8(4) . . ?
O18 Dy1 H17 58.5(8) . . ?
O6 Dy1 Co3 111.8(3) . . ?
O6 Dy1 Co2 107.2(3) . . ?
O6 Dy1 Co1 63.1(3) . . ?
O6 Dy1 Co4 115.2(3) . . ?
O6 Dy1 O16 134.6(4) . . ?
O6 Dy1 O2 74.1(4) . . ?
O6 Dy1 O17 80.5(4) . . ?
O6 Dy1 O8 114.1(4) . . ?
O6 Dy1 O18 83.4(4) . . ?
O6 Dy1 O9 79.5(4) . . ?
O6 Dy1 H17 81(3) . . ?
O9 Dy1 Co3 162.1(3) . . ?
O9 Dy1 Co2 140.9(3) . . ?
O9 Dy1 Co1 142.4(3) . . ?
O9 Dy1 Co4 66.2(3) . . ?
O9 Dy1 O16 143.5(4) . . ?
O9 Dy1 O2 127.7(4) . . ?
O9 Dy1 O17 145.6(4) . . ?
O9 Dy1 O18 73.4(4) . . ?
O9 Dy1 H17 129.5(15) . . ?
Co4 Dy2 Co4 138.94(11) . 2_655 ?
Co4 Dy2 H18 46.8(11) . . ?
Co4 Dy2 H18 120.2(12) 2_655 . ?
O18 Dy2 Co4 38.8(3) . . ?
O18 Dy2 Co4 38.8(3) 2_655 2_655 ?
O18 Dy2 Co4 113.5(3) 2_655 . ?
O18 Dy2 Co4 113.5(3) . 2_655 ?
O18 Dy2 O18 114.1(5) . 2_655 ?
O18 Dy2 H18 131.5(10) 2_655 . ?
O18 Dy2 H18 19.2(6) . . ?
O19 Dy2 Co4 110.3(3) . 2_655 ?
O19 Dy2 Co4 110.3(3) 2_655 . ?
O19 Dy2 Co4 38.3(3) 2_655 2_655 ?
O19 Dy2 Co4 38.3(3) . . ?
O19 Dy2 O18 63.5(4) 2_655 2_655 ?
O19 Dy2 O18 63.5(4) . . ?
O19 Dy2 O18 76.4(4) . 2_655 ?
O19 Dy2 O18 76.4(4) 2_655 . ?
O19 Dy2 O19 102.6(6) 2_655 . ?
O19 Dy2 O3 141.8(4) 2_655 . ?
O19 Dy2 O3 65.7(5) 2_655 2_655 ?
O19 Dy2 O3 65.7(5) . . ?
O19 Dy2 O3 141.8(4) . 2_655 ?
O19 Dy2 H18 79.3(9) . . ?
O19 Dy2 H18 82.0(12) 2_655 . ?
O3 Dy2 Co4 175.9(4) . 2_655 ?
O3 Dy2 Co4 38.0(3) 2_655 2_655 ?
O3 Dy2 Co4 175.9(4) 2_655 . ?
O3 Dy2 Co4 38.0(3) . . ?
O3 Dy2 O18 137.4(4) 2_655 . ?
O3 Dy2 O18 65.8(4) 2_655 2_655 ?
O3 Dy2 O18 137.4(4) . 2_655 ?
O3 Dy2 O18 65.8(4) . . ?
O3 Dy2 O3 145.2(7) 2_655 . ?
O3 Dy2 H18 60.5(13) . . ?
O3 Dy2 H18 130.3(11) 2_655 . ?
O11 Dy2 Co4 99.9(7) . . ?
O11 Dy2 Co4 107.7(6) 2_655 . ?
O11 Dy2 Co4 99.9(7) 2_655 2_655 ?
O11 Dy2 Co4 107.7(6) . 2_655 ?
O11 Dy2 O18 145.0(7) . 2_655 ?
O11 Dy2 O18 145.0(7) 2_655 . ?
O11 Dy2 O18 85.3(7) . . ?
O11 Dy2 O18 85.3(7) 2_655 2_655 ?
O11 Dy2 O19 138.0(7) . . ?
O11 Dy2 O19 96.1(7) . 2_655 ?
O11 Dy2 O19 138.0(7) 2_655 2_655 ?
O11 Dy2 O19 96.1(7) 2_655 . ?
O11 Dy2 O3 80.2(7) 2_655 . ?
O11 Dy2 O3 80.2(7) . 2_655 ?
O11 Dy2 O3 76.4(7) . . ?
O11 Dy2 O3 76.4(7) 2_655 2_655 ?
O11 Dy2 O11 94.6(14) 2_655 . ?
O11 Dy2 H18 66.3(10) . . ?
O11 Dy2 H18 138.9(13) 2_655 . ?
Dy1 Co3 Dy1 124.30(8) . 2_655 ?
Co2 Co3 Dy1 63.22(4) . . ?
Co2 Co3 Dy1 172.43(9) 2_655 . ?
Co2 Co3 Dy1 172.44(9) . 2_655 ?
Co2 Co3 Dy1 63.22(4) 2_655 2_655 ?
Co2 Co3 Co2 109.27(11) . 2_655 ?
O15 Co3 Dy1 86.3(2) . . ?
O15 Co3 Dy1 86.3(2) 2_655 2_655 ?
O15 Co3 Dy1 135.6(3) 2_655 . ?
O15 Co3 Dy1 135.6(3) . 2_655 ?
O15 Co3 Co2 39.7(3) . . ?
O15 Co3 Co2 88.0(3) . 2_655 ?
O15 Co3 Co2 39.7(3) 2_655 2_655 ?
O15 Co3 Co2 88.0(3) 2_655 . ?
O15 Co3 O15 91.9(5) 2_655 . ?
O16 Co3 Dy1 42.8(3) . . ?
O16 Co3 Dy1 144.8(3) . 2_655 ?
O16 Co3 Dy1 144.8(3) 2_655 . ?
O16 Co3 Dy1 42.8(3) 2_655 2_655 ?
O16 Co3 Co2 40.5(3) . . ?
O16 Co3 Co2 40.5(3) 2_655 2_655 ?
O16 Co3 Co2 131.0(3) . 2_655 ?
O16 Co3 Co2 131.0(3) 2_655 . ?
O16 Co3 O15 93.2(4) . 2_655 ?
O16 Co3 O15 79.6(4) 2_655 2_655 ?
O16 Co3 O15 79.6(4) . . ?
O16 Co3 O15 93.2(4) 2_655 . ?
O16 Co3 O16 169.7(6) . 2_655 ?
O16 Co3 O17 103.2(4) . 2_655 ?
O16 Co3 O17 103.2(4) 2_655 . ?
O16 Co3 O17 83.5(4) . . ?
O16 Co3 O17 83.5(4) 2_655 2_655 ?
O17 Co3 Dy1 98.3(3) . 2_655 ?
O17 Co3 Dy1 98.3(3) 2_655 . ?
O17 Co3 Dy1 41.7(3) 2_655 2_655 ?
O17 Co3 Dy1 41.7(3) . . ?
O17 Co3 Co2 87.4(3) 2_655 2_655 ?
O17 Co3 Co2 142.4(3) . 2_655 ?
O17 Co3 Co2 87.4(3) . . ?
O17 Co3 Co2 142.4(3) 2_655 . ?
O17 Co3 O15 84.3(4) 2_655 2_655 ?
O17 Co3 O15 84.3(4) . . ?
O17 Co3 O15 175.4(4) . 2_655 ?
O17 Co3 O15 175.4(4) 2_655 . ?
O17 Co3 O17 99.6(6) . 2_655 ?
Co3 Co2 Dy1 65.65(6) . . ?
O1 Co2 Dy1 134.1(3) . . ?
O1 Co2 Co3 85.5(3) . . ?
O1 Co2 O15 91.5(4) . . ?
O1 Co2 O16 90.3(4) . . ?
O1 Co2 O2 173.4(4) . . ?
O1 Co2 O7 89.7(4) . . ?
O15 Co2 Dy1 90.2(3) . . ?
O15 Co2 Co3 42.9(3) . . ?
O15 Co2 O16 83.4(4) . . ?
O15 Co2 O2 82.0(4) . . ?
O15 Co2 O7 176.1(5) . . ?
O16 Co2 Dy1 44.4(3) . . ?
O16 Co2 Co3 41.2(3) . . ?
O2 Co2 Dy1 45.0(3) . . ?
O2 Co2 Co3 88.7(3) . . ?
O2 Co2 O16 87.4(4) . . ?
O2 Co2 O7 96.6(4) . . ?
O7 Co2 Dy1 86.2(3) . . ?
O7 Co2 Co3 133.6(3) . . ?
O7 Co2 O16 92.9(4) . . ?
N1 Co2 Dy1 129.8(4) . . ?
N1 Co2 Co3 138.1(4) . . ?
N1 Co2 O1 95.7(5) . . ?
N1 Co2 O15 95.3(5) . . ?
N1 Co2 O16 173.9(5) . . ?
N1 Co2 O2 86.5(5) . . ?
N1 Co2 O7 88.2(5) . . ?
O15 Co1 Dy1 85.4(3) . . ?
O15 Co1 O2 70.9(3) . . ?
O15 Co1 O13 90.1(4) . . ?
O15 Co1 C20 92.1(5) . . ?
O2 Co1 Dy1 44.9(2) . . ?
O2 Co1 O13 113.9(4) . . ?
O2 Co1 C20 142.3(5) . . ?
O5 Co1 Dy1 84.6(3) . . ?
O5 Co1 O15 160.1(4) . . ?
O5 Co1 O2 90.0(4) . . ?
O5 Co1 O14 105.3(5) . . ?
O5 Co1 O17 102.6(4) . . ?
O5 Co1 O13 92.8(4) . . ?
O5 Co1 C20 100.4(5) . . ?
O14 Co1 Dy1 141.1(3) . . ?
O14 Co1 O15 93.2(4) . . ?
O14 Co1 O2 163.5(4) . . ?
O14 Co1 O13 60.1(4) . . ?
O14 Co1 C20 29.7(4) . . ?
O17 Co1 Dy1 42.3(3) . . ?
O17 Co1 O15 81.2(4) . . ?
O17 Co1 O2 83.4(4) . . ?
O17 Co1 O14 99.0(4) . . ?
O17 Co1 O13 157.1(4) . . ?
O17 Co1 C20 128.2(5) . . ?
O13 Co1 Dy1 158.5(3) . . ?
O13 Co1 C20 30.4(4) . . ?
C20 Co1 Dy1 170.4(4) . . ?
Dy2 Co4 Dy1 95.68(8) . . ?
O4 Co4 Dy1 43.3(3) . . ?
O4 Co4 Dy2 124.7(4) . . ?
O4 Co4 O18 89.7(5) . . ?
O4 Co4 O19 91.4(5) . . ?
O18 Co4 Dy1 47.8(4) . . ?
O18 Co4 Dy2 53.3(4) . . ?
O19 Co4 Dy1 95.0(4) . . ?
O19 Co4 Dy2 49.8(4) . . ?
O19 Co4 O18 82.9(5) . . ?
O10 Co4 Dy1 86.6(4) . . ?
O10 Co4 Dy2 124.8(5) . . ?
O10 Co4 O4 93.4(5) . . ?
O10 Co4 O18 94.3(5) . . ?
O10 Co4 O19 174.5(6) . . ?
O10 Co4 O3 88.9(6) . . ?
O3 Co4 Dy1 135.3(5) . . ?
O3 Co4 Dy2 52.6(5) . . ?
O3 Co4 O4 177.2(6) . . ?
O3 Co4 O18 88.5(6) . . ?
O3 Co4 O19 86.3(6) . . ?
N2 Co4 Dy1 129.0(6) . . ?
N2 Co4 Dy2 127.0(6) . . ?
N2 Co4 O4 86.4(7) . . ?
N2 Co4 O18 175.0(7) . . ?
N2 Co4 O19 93.9(6) . . ?
N2 Co4 O10 89.1(7) . . ?
N2 Co4 O3 95.3(7) . . ?
C2 O1 Co2 124.6(9) . . ?
Co3 O15 Co1 94.0(4) . . ?
Co3 O15 H15 116(10) . . ?
Co2 O15 Co3 97.4(4) . . ?
Co2 O15 Co1 105.6(4) . . ?
Co2 O15 H15 114(8) . . ?
Co1 O15 H15 125(5) . . ?
Dy1 O16 H16 120(10) . . ?
Co3 O16 Dy1 103.6(4) . . ?
Co3 O16 H16 126(10) . . ?
Co2 O16 Dy1 101.5(4) . . ?
Co2 O16 Co3 98.3(4) . . ?
Co2 O16 H16 102(4) . . ?
Co2 O2 Dy1 101.4(4) . . ?
Co2 O2 Co1 101.5(4) . . ?
Co1 O2 Dy1 95.4(3) . . ?
C9 O2 Dy1 131.8(8) . . ?
C9 O2 Co2 107.7(9) . . ?
C9 O2 Co1 114.8(9) . . ?
C15 O5 Co1 124.1(11) . . ?
C20 O14 Co1 93.6(10) . . ?
Dy1 O17 H17 92(3) . . ?
Co3 O17 Dy1 104.4(5) . . ?
Co3 O17 Co1 97.3(4) . . ?
Co3 O17 H17 112(10) . . ?
Co1 O17 Dy1 102.4(4) . . ?
Co1 O17 H17 143(10) . . ?
C20 O13 Co1 87.0(10) . . ?
Co4 O4 Dy1 102.1(5) . . ?
C33 O4 Dy1 138.5(12) . . ?
C33 O4 Co4 110.9(12) . . ?
C10 O7 Co2 123.2(11) . . ?
C10 O8 Dy1 138.2(11) . . ?
Dy1 O18 Dy2 147.3(5) . . ?
Dy1 O18 H18 131(10) . . ?
Dy2 O18 H18 78(10) . . ?
Co4 O18 Dy1 96.5(5) . . ?
Co4 O18 Dy2 87.9(4) . . ?
Co4 O18 H18 104(4) . . ?
C7 N1 Co2 125.8(10) . . ?
C7 N1 C8 121.9(13) . . ?
C8 N1 Co2 112.0(10) . . ?
Dy2 O19 H19 107(4) . . ?
Co4 O19 Dy2 91.9(5) . . ?
Co4 O19 H19 100(4) . . ?
C15 O6 Dy1 143.3(11) . . ?
C34 O9 Dy1 134.5(12) . . ?
C34 O10 Co4 128.7(13) . . ?
Co4 O3 Dy2 89.4(6) . . ?
C25 O3 Dy2 143.0(14) . . ?
C25 O3 Co4 123.1(15) . . ?
O14 C20 Co1 56.7(8) . . ?
O14 C20 O13 119.3(15) . . ?
O14 C20 C21 119.9(16) . . ?
O13 C20 Co1 62.7(9) . . ?
O13 C20 C21 120.7(16) . . ?
C21 C20 Co1 176.2(14) . . ?
N1 C7 H7 117.5 . . ?
N1 C7 C1 125.0(15) . . ?
C1 C7 H7 117.5 . . ?
O1 C2 C1 125.0(15) . . ?
O1 C2 C3 116.0(15) . . ?
C3 C2 C1 119.0(17) . . ?
O7 C10 C11 112.1(17) . . ?
O8 C10 O7 128.1(16) . . ?
O8 C10 C11 119.8(17) . . ?
O2 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
O2 C9 C8 107.1(11) . . ?
H9A C9 H9B 108.6 . . ?
C8 C9 H9A 110.3 . . ?
C8 C9 H9B 110.3 . . ?
O5 C15 O6 124.3(15) . . ?
O5 C15 C16 120.5(16) . . ?
O6 C15 C16 114.9(16) . . ?
N1 C8 C9 107.6(12) . . ?
N1 C8 H8A 110.2 . . ?
N1 C8 H8B 110.2 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C31 N2 Co4 122.5(15) . . ?
C31 N2 C32 126.7(18) . . ?
C32 N2 Co4 110.0(13) . . ?
C2 C1 C7 122.1(16) . . ?
C6 C1 C7 117.2(18) . . ?
C6 C1 C2 120.5(18) . . ?
C15 C16 C17 107.1(16) . . ?
C15 C16 C19 110.1(17) . . ?
C17 C16 C19 105.6(19) . . ?
C18 C16 C15 111.9(18) . . ?
C18 C16 C17 107(2) . . ?
C18 C16 C19 115(2) . . ?
O9 C34 O10 122.8(18) . . ?
O9 C34 C35 117.9(18) . . ?
O10 C34 C35 119.1(19) . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 119(2) . . ?
C4 C3 H3 120.6 . . ?
N2 C31 H31 119.2 . . ?
N2 C31 C26 122(2) . . ?
C26 C31 H31 119.2 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120(2) . . ?
C5 C6 H6 119.9 . . ?
C31 C26 C27 109(2) . . ?
C25 C26 C31 128(2) . . ?
C25 C26 C27 124(2) . . ?
C20 C21 C23 108.6(19) . . ?
C22 C21 C20 111(2) . . ?
C22 C21 C23 99(2) . . ?
C22 C21 C24A 126(2) . . ?
C22 C21 C24B 81(4) . . ?
C24A C21 C20 114(2) . . ?
C24A C21 C23 94(2) . . ?
C24B C21 C20 108(4) . . ?
C24B C21 C23 141(4) . . ?
O3 C25 C26 123(2) . . ?
O3 C25 C30 119(2) . . ?
C26 C25 C30 117(2) . . ?
N2 C32 H32A 110.3 . . ?
N2 C32 H32B 110.3 . . ?
N2 C32 C33 107.1(16) . . ?
H32A C32 H32B 108.6 . . ?
C33 C32 H32A 110.3 . . ?
C33 C32 H32B 110.3 . . ?
C10 C11 C13A 106(2) . . ?
C10 C11 C13B 112(4) . . ?
C14 C11 C10 115(2) . . ?
C14 C11 C13A 112(3) . . ?
C14 C11 C13B 81(5) . . ?
C14 C11 C12 112(2) . . ?
C12 C11 C10 105.9(19) . . ?
C12 C11 C13A 105(3) . . ?
C12 C11 C13B 129(5) . . ?
C34 C35 C36A 112(2) . . ?
C34 C35 C36B 103(4) . . ?
C34 C35 C38 105(2) . . ?
C37A C35 C34 107(2) . . ?
C37A C35 C36A 97(3) . . ?
C37A C35 C38 114(3) . . ?
C37B C35 C34 116(3) . . ?
C37B C35 C36B 122(5) . . ?
C37B C35 C38 53(3) . . ?
C38 C35 C36A 121(3) . . ?
C38 C35 C36B 78(4) . . ?
O4 C33 C32 107.1(17) . . ?
O4 C33 H33A 110.3 . . ?
O4 C33 H33B 110.3 . . ?
C32 C33 H33A 110.3 . . ?
C32 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C27 H27 123.8 . . ?
C28 C27 C26 112(2) . . ?
C28 C27 H27 123.8 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121(2) . . ?
C5 C4 H4 119.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C40 O11 Dy2 126(3) . . ?
C6 C5 C4 121(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C27 C28 H28 116.3 . . ?
C29 C28 C27 127(3) . . ?
C29 C28 H28 116.3 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C30 H30 118.8 . . ?
C25 C30 C29 122(3) . . ?
C29 C30 H30 118.8 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.4 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C28 C29 C30 116(3) . . ?
C28 C29 H29 122.0 . . ?
C30 C29 H29 121.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.4 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O11 C40 O12 119(4) . . ?
O11 C40 C41 114(3) . . ?
O12 C40 C41 112(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.4 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C35 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
C35 C37A H37C 109.4 . . ?
H37A C37A H37B 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.4 . . ?
C11 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C35 C37B H37E 109.1 . . ?
C35 C37B H37F 109.9 . . ?
C35 C37B H37G 109.4 . . ?
H37E C37B H37F 109.5 . . ?
H37E C37B H37G 109.5 . . ?
H37F C37B H37G 109.5 . . ?
C11 C13B H13D 109.6 . . ?
C11 C13B H13E 109.4 . . ?
C11 C13B H13F 109.4 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C21 C24A H24A 109.5 . . ?
C21 C24A H24B 109.5 . . ?
C21 C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C35 C36A H36A 109.4 . . ?
C35 C36A H36B 109.5 . . ?
C35 C36A H36C 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C21 C24B H24D 109.5 . . ?
C21 C24B H24E 109.5 . . ?
C21 C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C35 C36B H36D 110.0 . . ?
C35 C36B H36E 109.2 . . ?
C35 C36B H36F 109.3 . . ?
H36D C36B H36E 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C35 C38 H37D 109.9 . . ?
C35 C38 H38A 109.7 . . ?
C35 C38 H38B 109.6 . . ?
H37D C38 H38A 109.2 . . ?
H37D C38 H38B 109.2 . . ?
H38A C38 H38B 109.2 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C40 C41 C42 116(3) . . ?
C40 C41 C44 107(3) . . ?
C40 C41 C43 117(3) . . ?
C42 C41 C44 104(3) . . ?
C42 C41 C43 111(3) . . ?
C43 C41 C44 99(3) . . ?
C41 C44 H44A 109.4 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C43 H43A 109.4 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 Co3 3.4532(15) . ?
Dy1 Co2 3.384(2) . ?
Dy1 Co1 3.439(2) . ?
Dy1 Co4 3.251(3) . ?
Dy1 O16 2.415(9) . ?
Dy1 O2 2.440(9) . ?
Dy1 O17 2.370(11) . ?
Dy1 O4 2.282(11) . ?
Dy1 O8 2.344(13) . ?
Dy1 O18 2.422(12) . ?
Dy1 O6 2.307(12) . ?
Dy1 O9 2.355(12) . ?
Dy1 H17 2.52(4) . ?
Dy2 Co4 3.052(3) . ?
Dy2 Co4 3.052(3) 2_655 ?
Dy2 O18 2.449(13) 2_655 ?
Dy2 O18 2.449(13) . ?
Dy2 O19 2.333(14) . ?
Dy2 O19 2.333(14) 2_655 ?
Dy2 O3 2.423(15) 2_655 ?
Dy2 O3 2.423(15) . ?
Dy2 O11 2.25(3) 2_655 ?
Dy2 O11 2.25(3) . ?
Dy2 H18 2.41(14) . ?
Co3 Dy1 3.4532(15) 2_655 ?
Co3 Co2 2.951(2) 2_655 ?
Co3 Co2 2.951(2) . ?
Co3 O15 2.025(10) 2_655 ?
Co3 O15 2.025(10) . ?
Co3 O16 1.963(10) 2_655 ?
Co3 O16 1.963(10) . ?
Co3 O17 1.991(10) . ?
Co3 O17 1.991(10) 2_655 ?
Co2 O1 1.878(9) . ?
Co2 O15 1.901(10) . ?
Co2 O16 1.937(9) . ?
Co2 O2 1.911(9) . ?
Co2 O7 1.926(10) . ?
Co2 N1 1.870(12) . ?
Co1 O15 2.107(9) . ?
Co1 O2 2.207(10) . ?
Co1 O5 2.029(10) . ?
Co1 O14 2.100(11) . ?
Co1 O17 2.035(10) . ?
Co1 O13 2.232(11) . ?
Co1 C20 2.509(17) . ?
Co4 O4 1.888(12) . ?
Co4 O18 1.912(12) . ?
Co4 O19 1.891(11) . ?
Co4 O10 1.876(12) . ?
Co4 O3 1.881(15) . ?
Co4 N2 1.855(17) . ?
O1 C2 1.302(18) . ?
O15 H15 0.80(2) . ?
O16 H16 0.81(2) . ?
O2 C9 1.430(16) . ?
O5 C15 1.247(19) . ?
O14 C20 1.246(18) . ?
O17 H17 0.80(2) . ?
O13 C20 1.270(18) . ?
O4 C33 1.37(2) . ?
O7 C10 1.283(19) . ?
O8 C10 1.202(19) . ?
O18 H18 0.81(2) . ?
N1 C7 1.276(18) . ?
N1 C8 1.449(18) . ?
O19 H19 0.80(2) . ?
O6 C15 1.249(19) . ?
O9 C34 1.25(2) . ?
O10 C34 1.27(2) . ?
O3 C25 1.32(2) . ?
C20 C21 1.50(3) . ?
C7 H7 0.9300 . ?
C7 C1 1.43(2) . ?
C2 C1 1.43(2) . ?
C2 C3 1.39(2) . ?
C10 C11 1.56(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.51(2) . ?
C15 C16 1.51(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N2 C31 1.35(2) . ?
N2 C32 1.45(2) . ?
C1 C6 1.38(3) . ?
C16 C17 1.53(3) . ?
C16 C18 1.45(3) . ?
C16 C19 1.55(3) . ?
C34 C35 1.51(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.42(3) . ?
C31 H31 0.9300 . ?
C31 C26 1.43(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.37(3) . ?
C26 C25 1.32(3) . ?
C26 C27 1.48(3) . ?
C21 C22 1.47(3) . ?
C21 C23 1.56(3) . ?
C21 C24A 1.49(3) . ?
C21 C24B 1.49(4) . ?
C25 C30 1.38(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.50(3) . ?
C11 C14 1.43(3) . ?
C11 C13A 1.57(3) . ?
C11 C13B 1.57(4) . ?
C11 C12 1.48(3) . ?
C35 C37A 1.50(3) . ?
C35 C37B 1.50(4) . ?
C35 C36A 1.52(3) . ?
C35 C36B 1.53(4) . ?
C35 C38 1.52(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.38(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.37(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O11 C40 1.17(2) . ?
C5 H5 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.30(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C29 1.43(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C29 H29 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C40 O12 1.20(2) . ?
C40 C41 1.498(18) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C37B H37G 0.9600 . ?
C13B H13D 0.9600 . ?
C13B H13E 0.9600 . ?
C13B H13F 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C38 H37D 0.9628 . ?
C38 H38A 0.9628 . ?
C38 H38B 0.9627 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C41 1.496(18) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C41 C44 1.513(19) . ?
C41 C43 1.510(19) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.067 1345.6 31.7 ?
2 0.500 0.000 -0.858 1345.6 31.7 ?
