#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105000.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_7105000
loop_
_publ_author_name
'Hewitt, Ian J'
'Lan, Yanhua'
'Anson, Christopher E'
'Luzon, Javier'
'Sessoli, Roberta'
'Powell, Annie K'
_publ_section_title
;
 Opening up a dysprosium triangle by ligand oximation.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6765
_journal_page_last               6767
_journal_paper_doi               10.1039/b908194a
_journal_year                    2009
_chemical_formula_moiety
'C52 H58 Dy3 N6 O20, Cl O4, H2 O, 1.5(C2 H6 O)'
_chemical_formula_sum            'C55 H69 Cl Dy3 N6 O26.5'
_chemical_formula_weight         1761.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.405(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.3234(13)
_cell_length_b                   12.1453(7)
_cell_length_c                   24.1194(14)
_cell_measurement_reflns_used    26289
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.38
_cell_volume                     6520.0(7)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34986
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    3.530
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.145
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         14520
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0525P)²+16.4468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                13671
_reflns_number_total             14520
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908194a.txt
_cod_data_source_block           3q
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C55 H69 Cl Dy3 N6 O26.50'
_cod_database_code               7105000
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.316942(7) 0.429850(13) 0.403706(6) 0.01387(5) Uani 1 1 d . . .
Dy2 Dy 0.236312(7) 0.347004(14) 0.526425(6) 0.01545(5) Uani 1 1 d . . .
Dy3 Dy 0.387229(7) 0.445990(14) 0.268379(7) 0.01688(5) Uani 1 1 d . . .
O1 O 0.29198(11) 0.4359(2) 0.31016(10) 0.0171(5) Uani 1 1 d . . .
C1 C 0.24054(17) 0.4386(3) 0.27754(15) 0.0170(7) Uani 1 1 d . . .
C2 C 0.18523(17) 0.3999(3) 0.29303(15) 0.0186(7) Uani 1 1 d . . .
C3 C 0.13495(18) 0.4019(4) 0.25399(17) 0.0246(8) Uani 1 1 d . . .
H3A H 0.0975 0.3746 0.2643 0.030 Uiso 1 1 calc R . .
C4 C 0.13918(18) 0.4431(3) 0.20104(16) 0.0225(8) Uani 1 1 d . . .
H4A H 0.1050 0.4421 0.1750 0.027 Uiso 1 1 calc R . .
C5 C 0.19318(18) 0.4858(3) 0.18570(15) 0.0208(7) Uani 1 1 d . . .
H5A H 0.1961 0.5159 0.1497 0.025 Uiso 1 1 calc R . .
C6 C 0.24289(16) 0.4834(3) 0.22411(15) 0.0184(7) Uani 1 1 d . . .
C7 C 0.17455(17) 0.3610(3) 0.34862(15) 0.0192(7) Uani 1 1 d . . .
H7A H 0.1359 0.3325 0.3543 0.023 Uiso 1 1 calc R . .
N1 N 0.21394(14) 0.3624(3) 0.39041(12) 0.0160(6) Uani 1 1 d . . .
O2 O 0.19322(12) 0.3191(2) 0.43824(10) 0.0191(5) Uani 1 1 d . . .
O3 O 0.29861(12) 0.5267(2) 0.21425(11) 0.0212(5) Uani 1 1 d . . .
C8 C 0.2996(2) 0.5986(4) 0.16696(19) 0.0327(10) Uani 1 1 d . . .
H8A H 0.2583 0.6182 0.1538 0.049 Uiso 1 1 calc R . .
H8B H 0.3191 0.5611 0.1372 0.049 Uiso 1 1 calc R . .
H8C H 0.3220 0.6657 0.1777 0.049 Uiso 1 1 calc R . .
O4 O 0.31829(11) 0.3002(2) 0.47186(10) 0.0170(5) Uani 1 1 d . . .
C9 C 0.35130(15) 0.2107(3) 0.48609(15) 0.0171(7) Uani 1 1 d . . .
C10 C 0.38275(16) 0.1489(3) 0.44907(15) 0.0160(7) Uani 1 1 d . . .
C11 C 0.41209(16) 0.0511(3) 0.46796(16) 0.0184(7) Uani 1 1 d . . .
H11A H 0.4322 0.0074 0.4425 0.022 Uiso 1 1 calc R . .
C12 C 0.41210(17) 0.0181(3) 0.52255(15) 0.0199(7) Uani 1 1 d . . .
H12A H 0.4311 -0.0489 0.5343 0.024 Uiso 1 1 calc R . .
C13 C 0.38414(17) 0.0835(3) 0.56077(16) 0.0201(7) Uani 1 1 d . . .
H13A H 0.3853 0.0627 0.5988 0.024 Uiso 1 1 calc R . .
C14 C 0.35493(16) 0.1780(3) 0.54262(15) 0.0178(7) Uani 1 1 d . . .
C15 C 0.39080(16) 0.1818(3) 0.39225(15) 0.0173(7) Uani 1 1 d . . .
H15A H 0.4106 0.1319 0.3694 0.021 Uiso 1 1 calc R . .
N2 N 0.37283(13) 0.2742(3) 0.37081(12) 0.0175(6) Uani 1 1 d . . .
O5 O 0.38922(12) 0.2875(2) 0.31707(10) 0.0198(5) Uani 1 1 d . . .
O6 O 0.32652(12) 0.2507(2) 0.57676(10) 0.0188(5) Uani 1 1 d . . .
C16 C 0.34311(18) 0.2409(4) 0.63566(15) 0.0236(8) Uani 1 1 d . . .
H16A H 0.3805 0.1988 0.6414 0.035 Uiso 1 1 calc R . .
H16B H 0.3111 0.2028 0.6536 0.035 Uiso 1 1 calc R . .
H16C H 0.3490 0.3144 0.6519 0.035 Uiso 1 1 calc R . .
O7 O 0.26880(11) 0.5031(2) 0.48058(10) 0.0175(5) Uani 1 1 d . . .
C17 C 0.27430(16) 0.6109(3) 0.48874(15) 0.0179(7) Uani 1 1 d . . .
C18 C 0.27371(18) 0.6621(3) 0.54127(16) 0.0222(8) Uani 1 1 d . . .
C19 C 0.28203(19) 0.7772(3) 0.54612(18) 0.0274(9) Uani 1 1 d . . .
H19A H 0.2818 0.8109 0.5816 0.033 Uiso 1 1 calc R . .
C20 C 0.29047(19) 0.8410(3) 0.50040(19) 0.0283(9) Uani 1 1 d . . .
H20A H 0.2960 0.9182 0.5045 0.034 Uiso 1 1 calc R . .
C21 C 0.29094(17) 0.7928(3) 0.44799(18) 0.0246(8) Uani 1 1 d . . .
H21A H 0.2966 0.8367 0.4162 0.030 Uiso 1 1 calc R . .
C22 C 0.28308(16) 0.6804(3) 0.44295(16) 0.0185(7) Uani 1 1 d . . .
C23 C 0.26596(17) 0.6022(3) 0.59252(16) 0.0227(8) Uani 1 1 d . . .
H23A H 0.2685 0.6438 0.6260 0.027 Uiso 1 1 calc R . .
N3 N 0.25613(15) 0.4992(3) 0.59677(13) 0.0221(7) Uani 1 1 d . . .
O8 O 0.25067(15) 0.4710(3) 0.65277(11) 0.0292(6) Uani 1 1 d . . .
H8 H 0.2357 0.4077 0.6545 0.044 Uiso 1 1 calc R . .
O9 O 0.28438(12) 0.6240(2) 0.39263(11) 0.0195(5) Uani 1 1 d . . .
C24 C 0.29149(18) 0.6911(3) 0.34356(16) 0.0237(8) Uani 1 1 d . . .
H24A H 0.2752 0.7649 0.3493 0.036 Uiso 1 1 calc R . .
H24B H 0.2698 0.6569 0.3111 0.036 Uiso 1 1 calc R . .
H24C H 0.3342 0.6968 0.3373 0.036 Uiso 1 1 calc R . .
O10 O 0.39519(11) 0.5172(2) 0.35977(11) 0.0188(5) Uani 1 1 d . . .
C25 C 0.42581(16) 0.5942(3) 0.38973(15) 0.0180(7) Uani 1 1 d . . .
C26 C 0.45471(16) 0.6837(3) 0.36593(16) 0.0196(7) Uani 1 1 d . . .
C27 C 0.48261(17) 0.7652(3) 0.40114(18) 0.0235(8) Uani 1 1 d . . .
H27A H 0.5014 0.8263 0.3850 0.028 Uiso 1 1 calc R . .
C28 C 0.48314(17) 0.7579(3) 0.45794(17) 0.0240(8) Uani 1 1 d . . .
H28A H 0.5023 0.8134 0.4807 0.029 Uiso 1 1 calc R . .
C29 C 0.45563(17) 0.6693(3) 0.48221(17) 0.0229(8) Uani 1 1 d . . .
H29A H 0.4557 0.6640 0.5215 0.028 Uiso 1 1 calc R . .
C30 C 0.42824(16) 0.5890(3) 0.44844(16) 0.0186(7) Uani 1 1 d . . .
C31 C 0.45758(17) 0.7004(3) 0.30683(17) 0.0224(8) Uani 1 1 d . . .
H31A H 0.4765 0.7658 0.2955 0.027 Uiso 1 1 calc R . .
N4 N 0.43680(15) 0.6348(3) 0.26834(14) 0.0221(7) Uani 1 1 d . . .
O11 O 0.44827(15) 0.6777(3) 0.21612(12) 0.0307(7) Uani 1 1 d . . .
H11 H 0.4448 0.6274 0.1922 0.046 Uiso 1 1 calc R . .
O12 O 0.39881(11) 0.4984(2) 0.46852(10) 0.0189(5) Uani 1 1 d . . .
C32 C 0.40569(18) 0.4824(4) 0.52810(15) 0.0229(8) Uani 1 1 d . . .
H32A H 0.4427 0.5182 0.5433 0.034 Uiso 1 1 calc R . .
H32B H 0.4077 0.4034 0.5364 0.034 Uiso 1 1 calc R . .
H32C H 0.3712 0.5147 0.5450 0.034 Uiso 1 1 calc R . .
O13 O 0.20782(12) 0.2829(2) 0.60673(11) 0.0212(5) Uani 1 1 d . . .
C33 C 0.20393(16) 0.1898(3) 0.63441(15) 0.0192(7) Uani 1 1 d . . .
C34 C 0.20144(17) 0.0857(3) 0.60902(16) 0.0216(8) Uani 1 1 d . . .
C35 C 0.19510(19) -0.0094(4) 0.64134(18) 0.0284(9) Uani 1 1 d . . .
H35A H 0.1923 -0.0793 0.6237 0.034 Uiso 1 1 calc R . .
C36 C 0.1929(2) -0.0030(4) 0.69814(19) 0.0326(10) Uani 1 1 d . . .
H36A H 0.1886 -0.0680 0.7194 0.039 Uiso 1 1 calc R . .
C37 C 0.19702(19) 0.0998(4) 0.72426(17) 0.0301(9) Uani 1 1 d . . .
H37A H 0.1965 0.1048 0.7635 0.036 Uiso 1 1 calc R . .
C38 C 0.20187(17) 0.1935(4) 0.69319(16) 0.0241(8) Uani 1 1 d . . .
C39 C 0.20335(17) 0.0708(3) 0.54947(16) 0.0203(7) Uani 1 1 d . . .
H39A H 0.1986 -0.0016 0.5349 0.024 Uiso 1 1 calc R . .
N5 N 0.21109(15) 0.1494(3) 0.51537(13) 0.0200(6) Uani 1 1 d . . .
O14 O 0.21134(14) 0.1113(2) 0.46025(11) 0.0249(6) Uani 1 1 d . . .
H14 H 0.2057 0.1645 0.4382 0.037 Uiso 1 1 calc R . .
O15 O 0.20594(14) 0.2981(3) 0.71440(12) 0.0294(6) Uani 1 1 d . . .
C40 C 0.1914(2) 0.3123(5) 0.77071(19) 0.0389(11) Uani 1 1 d . . .
H40A H 0.1958 0.3901 0.7811 0.058 Uiso 1 1 calc R . .
H40B H 0.2186 0.2677 0.7953 0.058 Uiso 1 1 calc R . .
H40C H 0.1499 0.2889 0.7743 0.058 Uiso 1 1 calc R . .
O16 O 0.41688(12) 0.4778(2) 0.18291(11) 0.0221(6) Uani 1 1 d . . .
C41 C 0.40920(17) 0.4464(3) 0.13048(16) 0.0213(8) Uani 1 1 d . . .
C42 C 0.38185(17) 0.3457(3) 0.11373(16) 0.0217(8) Uani 1 1 d . . .
C43 C 0.37596(18) 0.3170(4) 0.05703(16) 0.0262(8) Uani 1 1 d . . .
H43A H 0.3574 0.2491 0.0461 0.031 Uiso 1 1 calc R . .
C44 C 0.39657(18) 0.3855(4) 0.01721(16) 0.0271(9) Uani 1 1 d . . .
H44A H 0.3930 0.3641 -0.0208 0.033 Uiso 1 1 calc R . .
C45 C 0.42269(19) 0.4862(4) 0.03275(17) 0.0277(9) Uani 1 1 d . . .
H45A H 0.4365 0.5341 0.0053 0.033 Uiso 1 1 calc R . .
C46 C 0.42845(17) 0.5163(4) 0.08822(17) 0.0248(8) Uani 1 1 d . . .
C47 C 0.36056(18) 0.2678(4) 0.15298(16) 0.0236(8) Uani 1 1 d . . .
H47A H 0.3466 0.1986 0.1388 0.028 Uiso 1 1 calc R . .
N6 N 0.35890(14) 0.2845(3) 0.20576(13) 0.0211(6) Uani 1 1 d . . .
O17 O 0.33613(14) 0.1920(2) 0.23199(12) 0.0279(6) Uani 1 1 d . . .
H17 H 0.3422 0.1988 0.2666 0.042 Uiso 1 1 calc R . .
O18 O 0.45258(14) 0.6133(3) 0.10814(12) 0.0302(6) Uani 1 1 d . . .
C48 C 0.4641(2) 0.6968(4) 0.06878(19) 0.0343(10) Uani 1 1 d . . .
H48A H 0.4812 0.7615 0.0884 0.051 Uiso 1 1 calc R . .
H48B H 0.4264 0.7172 0.0477 0.051 Uiso 1 1 calc R . .
H48C H 0.4926 0.6689 0.0432 0.051 Uiso 1 1 calc R . .
O19 O 0.14002(13) 0.4221(3) 0.53108(12) 0.0254(6) Uani 1 1 d D . .
H19 H 0.117(2) 0.394(4) 0.550(2) 0.030 Uiso 1 1 d D . .
C49 C 0.1053(2) 0.4866(4) 0.49011(19) 0.0318(9) Uani 1 1 d . . .
H49A H 0.0742 0.4392 0.4708 0.038 Uiso 1 1 calc R . .
H49B H 0.1319 0.5136 0.4621 0.038 Uiso 1 1 calc R . .
C50 C 0.0754(3) 0.5832(4) 0.5155(2) 0.0450(13) Uani 1 1 d . . .
H50A H 0.0528 0.6253 0.4862 0.068 Uiso 1 1 calc R . .
H50B H 0.1060 0.6305 0.5345 0.068 Uiso 1 1 calc R . .
H50C H 0.0479 0.5567 0.5423 0.068 Uiso 1 1 calc R . .
O20 O 0.48901(13) 0.3977(3) 0.28535(13) 0.0314(7) Uani 1 1 d D . .
H20 H 0.497(2) 0.333(3) 0.300(2) 0.038 Uiso 1 1 d D . .
C51 C 0.54500(19) 0.4431(4) 0.26991(19) 0.0327(10) Uani 1 1 d . . .
H51A H 0.5370 0.5071 0.2450 0.039 Uiso 1 1 calc R . .
H51B H 0.5669 0.3871 0.2495 0.039 Uiso 1 1 calc R . .
C52 C 0.5831(2) 0.4787(5) 0.3214(2) 0.0381(11) Uani 1 1 d . . .
H52A H 0.6209 0.5100 0.3106 0.057 Uiso 1 1 calc R . .
H52B H 0.5917 0.4149 0.3456 0.057 Uiso 1 1 calc R . .
H52C H 0.5614 0.5343 0.3415 0.057 Uiso 1 1 calc R . .
O21 O 0.51233(17) 0.0413(3) 0.35140(16) 0.0472(9) Uani 1 1 d D . .
Cl1A Cl 0.54897(7) 0.14579(15) 0.34915(7) 0.0385(4) Uani 0.72 1 d PDU A 1
O22A O 0.5385(4) 0.1897(8) 0.2921(3) 0.079(3) Uani 0.72 1 d PDU A 1
O23A O 0.6113(2) 0.1235(5) 0.3604(2) 0.0539(16) Uani 0.72 1 d PD A 1
O24A O 0.5286(3) 0.2214(5) 0.3888(3) 0.0659(18) Uani 0.72 1 d PD A 1
Cl1B Cl 0.53590(16) 0.0679(3) 0.30780(16) 0.0317(8) Uani 0.28 1 d PDU A 2
O22B O 0.5938(4) 0.0135(9) 0.3039(5) 0.033(2) Uiso 0.28 1 d PD A 2
O23B O 0.4991(8) 0.0576(15) 0.2559(6) 0.076(5) Uiso 0.28 1 d PD A 2
O24B O 0.5466(9) 0.1874(12) 0.3118(8) 0.048(5) Uiso 0.28 1 d PDU A 2
O31 O 0.0575(2) 0.3748(4) 0.60118(17) 0.0570(11) Uani 1 1 d . . .
H31 H 0.0560 0.4322 0.6204 0.086 Uiso 1 1 calc R . .
C61 C 0.0518(3) 0.2835(6) 0.6346(3) 0.0533(14) Uani 1 1 d . . .
H61A H 0.0143 0.2867 0.6539 0.064 Uiso 1 1 calc R . .
H61B H 0.0865 0.2767 0.6626 0.064 Uiso 1 1 calc R . .
C62 C 0.0504(2) 0.1937(6) 0.5952(2) 0.0533(16) Uani 1 1 d . . .
H62A H 0.0469 0.1237 0.6149 0.080 Uiso 1 1 calc R . .
H62B H 0.0875 0.1938 0.5760 0.080 Uiso 1 1 calc R . .
H62C H 0.0158 0.2027 0.5680 0.080 Uiso 1 1 calc R . .
O32A O 0.4324(9) 0.1308(19) 0.7454(8) 0.168(8) Uiso 0.50 1 d PD B 1
H32 H 0.4435 0.0702 0.7596 0.252 Uiso 0.50 1 calc PR B 1
C63A C 0.4041(9) 0.2038(17) 0.7906(8) 0.092(5) Uiso 0.50 1 d P B 1
H63A H 0.4356 0.2370 0.8165 0.111 Uiso 0.50 1 calc PR B 1
H63B H 0.3786 0.2630 0.7732 0.111 Uiso 0.50 1 calc PR B 1
C64A C 0.3768(3) 0.1423(5) 0.8121(3) 0.115(7) Uiso 0.50 1 d PD B 1
H64A H 0.3556 0.1794 0.8409 0.173 Uiso 0.50 1 calc PR B 1
H64B H 0.4033 0.0855 0.8293 0.173 Uiso 0.50 1 calc PR B 1
H64C H 0.3475 0.1081 0.7851 0.173 Uiso 0.50 1 calc PR B 1
O33A O 0.5388(3) -0.0783(5) 0.7885(3) 0.057(2) Uiso 0.50 1 d PR B 1
O33B O 0.4634(3) 0.0622(5) 0.8348(3) 0.069(3) Uiso 0.50 1 d PR B 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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O4 Dy1 O1 136.48(9) . . ?
O4 Dy1 O10 131.72(9) . . ?
O1 Dy1 O10 71.04(9) . . ?
O4 Dy1 O7 71.22(9) . . ?
O1 Dy1 O7 131.74(9) . . ?
O10 Dy1 O7 125.03(9) . . ?
O4 Dy1 N2 73.68(10) . . ?
O1 Dy1 N2 78.17(10) . . ?
O10 Dy1 N2 77.71(10) . . ?
O7 Dy1 N2 144.74(10) . . ?
O4 Dy1 N1 79.78(9) . . ?
O1 Dy1 N1 74.03(10) . . ?
O10 Dy1 N1 144.47(9) . . ?
O7 Dy1 N1 75.58(9) . . ?
N2 Dy1 N1 101.43(10) . . ?
O4 Dy1 O12 78.86(9) . . ?
O1 Dy1 O12 136.96(9) . . ?
O10 Dy1 O12 66.04(9) . . ?
O7 Dy1 O12 74.73(8) . . ?
N2 Dy1 O12 95.50(9) . . ?
N1 Dy1 O12 147.68(9) . . ?
O4 Dy1 O9 136.44(9) . . ?
O1 Dy1 O9 79.35(9) . . ?
O10 Dy1 O9 75.24(9) . . ?
O7 Dy1 O9 65.34(9) . . ?
N2 Dy1 O9 149.21(9) . . ?
N1 Dy1 O9 92.26(10) . . ?
O12 Dy1 O9 86.78(9) . . ?
O13 Dy2 O2 128.96(10) . . ?
O13 Dy2 O7 144.60(9) . . ?
O2 Dy2 O7 78.70(9) . . ?
O13 Dy2 O19 76.71(10) . . ?
O2 Dy2 O19 77.35(10) . . ?
O7 Dy2 O19 91.49(10) . . ?
O13 Dy2 O4 132.42(9) . . ?
O2 Dy2 O4 74.91(9) . . ?
O7 Dy2 O4 69.86(9) . . ?
O19 Dy2 O4 149.03(9) . . ?
O13 Dy2 N5 71.14(10) . . ?
O2 Dy2 N5 71.39(10) . . ?
O7 Dy2 N5 144.25(9) . . ?
O19 Dy2 N5 100.41(11) . . ?
O4 Dy2 N5 83.58(10) . . ?
O13 Dy2 N3 73.63(10) . . ?
O2 Dy2 N3 140.47(10) . . ?
O7 Dy2 N3 71.31(10) . . ?
O19 Dy2 N3 78.29(11) . . ?
O4 Dy2 N3 116.08(10) . . ?
N5 Dy2 N3 144.00(10) . . ?
O13 Dy2 O6 72.16(9) . . ?
O2 Dy2 O6 129.28(9) . . ?
O7 Dy2 O6 109.53(9) . . ?
O19 Dy2 O6 147.93(9) . . ?
O4 Dy2 O6 63.01(8) . . ?
N5 Dy2 O6 76.79(10) . . ?
N3 Dy2 O6 85.69(10) . . ?
O16 Dy3 O5 129.03(10) . . ?
O16 Dy3 O20 81.59(10) . . ?
O5 Dy3 O20 73.51(11) . . ?
O16 Dy3 O10 141.93(10) . . ?
O5 Dy3 O10 80.16(9) . . ?
O20 Dy3 O10 85.78(10) . . ?
O16 Dy3 O1 136.02(9) . . ?
O5 Dy3 O1 73.93(9) . . ?
O20 Dy3 O1 141.38(10) . . ?
O10 Dy3 O1 68.66(8) . . ?
O16 Dy3 O3 74.28(9) . . ?
O5 Dy3 O3 126.40(9) . . ?
O20 Dy3 O3 155.33(10) . . ?
O10 Dy3 O3 110.22(9) . . ?
O1 Dy3 O3 63.29(8) . . ?
O16 Dy3 N6 70.28(10) . . ?
O5 Dy3 N6 69.06(10) . . ?
O20 Dy3 N6 96.00(12) . . ?
O10 Dy3 N6 147.11(10) . . ?
O1 Dy3 N6 91.27(9) . . ?
O3 Dy3 N6 80.76(10) . . ?
O16 Dy3 N4 71.71(10) . . ?
O5 Dy3 N4 141.10(10) . . ?
O20 Dy3 N4 79.08(12) . . ?
O10 Dy3 N4 70.68(10) . . ?
O1 Dy3 N4 116.14(10) . . ?
O3 Dy3 N4 88.46(10) . . ?
N6 Dy3 N4 141.98(10) . . ?
C1 O1 Dy1 135.5(2) . . ?
C1 O1 Dy3 119.6(2) . . ?
Dy1 O1 Dy3 104.90(10) . . ?
O1 C1 C2 124.7(3) . . ?
O1 C1 C6 117.2(3) . . ?
C2 C1 C6 118.1(3) . . ?
C1 C2 C3 119.3(3) . . ?
C1 C2 C7 124.4(3) . . ?
C3 C2 C7 116.2(3) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
O3 C6 C5 123.9(3) . . ?
O3 C6 C1 113.7(3) . . ?
C5 C6 C1 122.4(3) . . ?
N1 C7 C2 124.5(3) . . ?
N1 C7 H7A 117.8 . . ?
C2 C7 H7A 117.8 . . ?
C7 N1 O2 113.4(3) . . ?
C7 N1 Dy1 133.5(3) . . ?
O2 N1 Dy1 113.0(2) . . ?
N1 O2 Dy2 125.2(2) . . ?
C6 O3 C8 115.7(3) . . ?
C6 O3 Dy3 116.6(2) . . ?
C8 O3 Dy3 126.6(2) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 O4 Dy1 136.2(2) . . ?
C9 O4 Dy2 118.5(2) . . ?
Dy1 O4 Dy2 105.29(10) . . ?
O4 C9 C10 124.4(3) . . ?
O4 C9 C14 117.6(3) . . ?
C10 C9 C14 118.0(3) . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 C15 124.1(3) . . ?
C11 C10 C15 116.6(3) . . ?
C12 C11 C10 121.2(4) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13A 120.4 . . ?
C12 C13 H13A 120.4 . . ?
C13 C14 O6 124.6(3) . . ?
C13 C14 C9 122.1(3) . . ?
O6 C14 C9 113.3(3) . . ?
N2 C15 C10 124.2(3) . . ?
N2 C15 H15A 117.9 . . ?
C10 C15 H15A 117.9 . . ?
C15 N2 O5 112.5(3) . . ?
C15 N2 Dy1 134.3(3) . . ?
O5 N2 Dy1 113.2(2) . . ?
N2 O5 Dy3 126.3(2) . . ?
C14 O6 C16 115.8(3) . . ?
C14 O6 Dy2 112.8(2) . . ?
C16 O6 Dy2 129.7(2) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O7 Dy2 139.3(2) . . ?
C17 O7 Dy1 116.1(2) . . ?
Dy2 O7 Dy1 103.89(10) . . ?
O7 C17 C18 124.0(3) . . ?
O7 C17 C22 119.3(3) . . ?
C18 C17 C22 116.7(3) . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 C23 123.5(4) . . ?
C19 C18 C23 116.6(4) . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C21 120.2(4) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 O9 123.5(4) . . ?
C21 C22 C17 123.0(4) . . ?
O9 C22 C17 113.5(3) . . ?
N3 C23 C18 126.2(4) . . ?
N3 C23 H23A 116.9 . . ?
C18 C23 H23A 116.9 . . ?
C23 N3 O8 110.1(3) . . ?
C23 N3 Dy2 133.3(3) . . ?
O8 N3 Dy2 116.3(2) . . ?
N3 O8 H8 109.5 . . ?
C22 O9 C24 116.2(3) . . ?
C22 O9 Dy1 113.6(2) . . ?
C24 O9 Dy1 124.9(2) . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 O10 Dy3 139.4(2) . . ?
C25 O10 Dy1 115.9(2) . . ?
Dy3 O10 Dy1 104.42(10) . . ?
O10 C25 C26 123.4(3) . . ?
O10 C25 C30 119.3(3) . . ?
C26 C25 C30 117.3(3) . . ?
C25 C26 C27 119.3(4) . . ?
C25 C26 C31 124.5(3) . . ?
C27 C26 C31 116.3(4) . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C29 120.0(4) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29A 120.4 . . ?
C28 C29 H29A 120.4 . . ?
C29 C30 O12 123.6(3) . . ?
C29 C30 C25 122.7(4) . . ?
O12 C30 C25 113.7(3) . . ?
N4 C31 C26 125.8(4) . . ?
N4 C31 H31A 117.1 . . ?
C26 C31 H31A 117.1 . . ?
C31 N4 O11 109.8(3) . . ?
C31 N4 Dy3 133.8(3) . . ?
O11 N4 Dy3 116.3(2) . . ?
N4 O11 H11 109.5 . . ?
C30 O12 C32 115.9(3) . . ?
C30 O12 Dy1 113.3(2) . . ?
C32 O12 Dy1 127.1(2) . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O13 Dy2 140.8(2) . . ?
O13 C33 C34 123.6(3) . . ?
O13 C33 C38 119.1(4) . . ?
C34 C33 C38 117.4(4) . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 C39 122.7(4) . . ?
C35 C34 C39 117.2(4) . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C37 119.5(4) . . ?
C35 C36 H36A 120.3 . . ?
C37 C36 H36A 120.3 . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
O15 C38 C37 124.8(4) . . ?
O15 C38 C33 113.3(4) . . ?
C37 C38 C33 121.9(4) . . ?
N5 C39 C34 123.9(4) . . ?
N5 C39 H39A 118.0 . . ?
C34 C39 H39A 118.0 . . ?
C39 N5 O14 111.8(3) . . ?
C39 N5 Dy2 134.0(3) . . ?
O14 N5 Dy2 113.8(2) . . ?
N5 O14 H14 109.5 . . ?
C38 O15 C40 117.0(4) . . ?
O15 C40 H40A 109.5 . . ?
O15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O16 Dy3 143.5(3) . . ?
O16 C41 C42 123.1(4) . . ?
O16 C41 C46 119.5(4) . . ?
C42 C41 C46 117.4(4) . . ?
C43 C42 C41 119.9(4) . . ?
C43 C42 C47 117.6(4) . . ?
C41 C42 C47 122.5(4) . . ?
C44 C43 C42 121.1(4) . . ?
C44 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C43 C44 C45 119.9(4) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C46 C45 C44 119.8(4) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
O18 C46 C45 124.9(4) . . ?
O18 C46 C41 113.3(4) . . ?
C45 C46 C41 121.8(4) . . ?
N6 C47 C42 125.3(4) . . ?
N6 C47 H47A 117.3 . . ?
C42 C47 H47A 117.3 . . ?
C47 N6 O17 110.9(3) . . ?
C47 N6 Dy3 133.3(3) . . ?
O17 N6 Dy3 115.8(2) . . ?
N6 O17 H17 109.5 . . ?
C46 O18 C48 117.7(3) . . ?
O18 C48 H48A 109.5 . . ?
O18 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O18 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 O19 Dy2 128.7(3) . . ?
C49 O19 H19 107(4) . . ?
Dy2 O19 H19 120(4) . . ?
O19 C49 C50 112.2(4) . . ?
O19 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
O19 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 O20 Dy3 134.9(3) . . ?
C51 O20 H20 107(4) . . ?
Dy3 O20 H20 117(4) . . ?
O20 C51 C52 110.0(4) . . ?
O20 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
O20 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl1B O21 Cl1A 59.4(3) . . ?
O23A Cl1A O24A 110.6(4) . . ?
O23A Cl1A O22A 109.2(4) . . ?
O24A Cl1A O22A 110.9(5) . . ?
O23A Cl1A O21 110.9(3) . . ?
O24A Cl1A O21 108.3(3) . . ?
O22A Cl1A O21 106.8(4) . . ?
O21 Cl1B O23B 117.1(8) . . ?
O21 Cl1B O22B 111.6(5) . . ?
O23B Cl1B O22B 110.5(9) . . ?
O21 Cl1B O24B 106.0(8) . . ?
O23B Cl1B O24B 102.7(10) . . ?
O22B Cl1B O24B 108.0(9) . . ?
C61 O31 H31 109.5 . . ?
O31 C61 C62 102.7(5) . . ?
O31 C61 H61A 111.2 . . ?
C62 C61 H61A 111.2 . . ?
O31 C61 H61B 111.2 . . ?
C62 C61 H61B 111.2 . . ?
H61A C61 H61B 109.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63A O32A H32 109.5 . . ?
C64A C63A O32A 101.9(16) . . ?
C64A C63A H63A 111.4 . . ?
O32A C63A H63A 111.4 . . ?
C64A C63A H63B 111.4 . . ?
O32A C63A H63B 111.4 . . ?
H63A C63A H63B 109.2 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 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 O4 2.275(3) . ?
Dy1 O1 2.283(2) . ?
Dy1 O10 2.363(3) . ?
Dy1 O7 2.385(2) . ?
Dy1 N2 2.431(3) . ?
Dy1 N1 2.439(3) . ?
Dy1 O12 2.457(2) . ?
Dy1 O9 2.475(3) . ?
Dy2 O13 2.225(3) . ?
Dy2 O2 2.291(2) . ?
Dy2 O7 2.338(3) . ?
Dy2 O19 2.346(3) . ?
Dy2 O4 2.403(3) . ?
Dy2 N5 2.474(3) . ?
Dy2 N3 2.525(3) . ?
Dy2 O6 2.554(3) . ?
Dy3 O16 2.246(3) . ?
Dy3 O5 2.253(3) . ?
Dy3 O20 2.352(3) . ?
Dy3 O10 2.362(3) . ?
Dy3 O1 2.425(3) . ?
Dy3 O3 2.486(3) . ?
Dy3 N6 2.526(3) . ?
Dy3 N4 2.547(3) . ?
O1 C1 1.342(4) . ?
C1 C2 1.399(5) . ?
C1 C6 1.404(5) . ?
C2 C3 1.409(5) . ?
C2 C7 1.459(5) . ?
C3 C4 1.381(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.388(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5A 0.9500 . ?
C6 O3 1.388(4) . ?
C7 N1 1.286(5) . ?
C7 H7A 0.9500 . ?
N1 O2 1.380(4) . ?
O3 C8 1.438(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O4 C9 1.343(4) . ?
C9 C10 1.396(5) . ?
C9 C14 1.417(5) . ?
C10 C11 1.415(5) . ?
C10 C15 1.452(5) . ?
C11 C12 1.376(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.399(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.375(5) . ?
C13 H13A 0.9500 . ?
C14 O6 1.393(4) . ?
C15 N2 1.287(5) . ?
C15 H15A 0.9500 . ?
N2 O5 1.383(4) . ?
O6 C16 1.445(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O7 C17 1.329(5) . ?
C17 C18 1.412(5) . ?
C17 C22 1.416(5) . ?
C18 C19 1.413(6) . ?
C18 C23 1.456(6) . ?
C19 C20 1.373(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.393(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.380(6) . ?
C21 H21A 0.9500 . ?
C22 O9 1.396(4) . ?
C23 N3 1.276(6) . ?
C23 H23A 0.9500 . ?
N3 O8 1.408(4) . ?
O8 H8 0.8400 . ?
O9 C24 1.456(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O10 C25 1.337(4) . ?
C25 C26 1.409(5) . ?
C25 C30 1.414(5) . ?
C26 C27 1.417(5) . ?
C26 C31 1.446(5) . ?
C27 C28 1.372(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.390(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H29A 0.9500 . ?
C30 O12 1.388(5) . ?
C31 N4 1.283(5) . ?
C31 H31A 0.9500 . ?
N4 O11 1.404(4) . ?
O11 H11 0.8400 . ?
O12 C32 1.447(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O13 C33 1.319(5) . ?
C33 C34 1.404(6) . ?
C33 C38 1.423(5) . ?
C34 C35 1.407(6) . ?
C34 C39 1.452(5) . ?
C35 C36 1.377(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.399(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.371(6) . ?
C37 H37A 0.9500 . ?
C38 O15 1.369(5) . ?
C39 N5 1.281(5) . ?
C39 H39A 0.9500 . ?
N5 O14 1.408(4) . ?
O14 H14 0.8400 . ?
O15 C40 1.431(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O16 C41 1.319(5) . ?
C41 C42 1.412(6) . ?
C41 C46 1.418(6) . ?
C42 C43 1.408(5) . ?
C42 C47 1.445(6) . ?
C43 C44 1.376(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.394(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(6) . ?
C45 H45A 0.9500 . ?
C46 O18 1.367(5) . ?
C47 N6 1.292(5) . ?
C47 H47A 0.9500 . ?
N6 O17 1.404(4) . ?
O17 H17 0.8400 . ?
O18 C48 1.426(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O19 C49 1.440(5) . ?
O19 H19 0.78(3) . ?
C49 C50 1.503(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O20 C51 1.441(5) . ?
O20 H20 0.87(3) . ?
C51 C52 1.514(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O21 Cl1B 1.254(5) . ?
O21 Cl1A 1.513(5) . ?
Cl1A O23A 1.424(5) . ?
Cl1A O24A 1.426(6) . ?
Cl1A O22A 1.478(6) . ?
Cl1B O23B 1.450(14) . ?
Cl1B O22B 1.461(10) . ?
Cl1B O24B 1.473(14) . ?
O31 C61 1.383(8) . ?
O31 H31 0.8400 . ?
C61 C62 1.446(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O32A C63A 1.57(2) . ?
O32A H32 0.8400 . ?
C63A C64A 1.12(2) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8 O13 0.84 1.97 2.683(4) 141.5 .
O8 H8 O15 0.84 2.11 2.801(4) 139.3 .
O11 H11 O16 0.84 1.93 2.634(4) 141.0 .
O11 H11 O18 0.84 2.06 2.728(4) 136.7 .
O14 H14 O2 0.84 1.90 2.605(4) 140.8 .
O17 H17 O5 0.84 1.88 2.567(4) 137.6 .
O19 H19 O31 0.78(3) 1.90(4) 2.657(5) 161(6) .
O20 H20 O22A 0.87(3) 1.99(4) 2.757(9) 146(5) .
O20 H20 O24B 0.87(3) 2.10(4) 2.908(17) 154(5) .
O31 H31 O33B 0.84 1.98 2.811(8) 169.6 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 N1 O2 Dy2 16.4(3) . . . . ?
Dy1 N2 O5 Dy3 14.3(3) . . . . ?
