#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515042.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_1515042
loop_
_publ_author_name
'Novitchi, Ghenadie'
'Pilet, Guillaume'
'Ungur, Liviu'
'Moshchalkov, Victor V.'
'Wernsdorfer, Wolfgang'
'Chibotaru, Liviu F.'
'Luneau, Dominique'
'Powell, Annie K.'
_publ_section_title
;
 Heterometallic CuII/DyIII 1D chiral polymers: chirogenesis and exchange
 coupling of toroidal moments in trinuclear Dy3 single molecule magnets
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1169
_journal_paper_doi               10.1039/c2sc00728b
_journal_volume                  3
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C69 H93 Cu2 Dy6 N11 O54'
_chemical_formula_sum            'C69 H93 Cu2 Dy6 N11 O54'
_chemical_formula_weight         3042.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             10-10-15
_audit_creation_method           CRYSTALS_ver_14.11
_cell_angle_alpha                90
_cell_angle_beta                 101.793(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.259(5)
_cell_length_b                   24.017(5)
_cell_length_c                   20.506(5)
_cell_measurement_reflns_used    15147
_cell_measurement_temperature    110
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     5428(3)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28776
_diffrn_reflns_theta_full        26.247
_diffrn_reflns_theta_max         29.491
_diffrn_reflns_theta_min         3.419
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.554
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.299
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.162
_refine_diff_density_max         2.16
_refine_diff_density_min         -1.49
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.959(17)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0794
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1280
_refine_ls_number_reflns         14613
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.0010250
_refine_ls_shift/su_mean         0.0000270
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
10.1 -6.36 6.51
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0723
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0576
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              30
_reflns_limit_k_min              -32
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                16065
_reflns_number_total             20498
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0542
_oxford_refine_ls_scale          0.7122(8)
_oxford_reflns_number_all        20461
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c2sc00728b.txt
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               1515042
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
CONT ENANTIO
RIDE C ( 1,X'S) H ( 11,X'S) H ( 12,X'S) H ( 13,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 5,X'S) H ( 51,X'S)
RIDE C ( 6,X'S) H ( 61,X'S)
RIDE C ( 10,X'S) H ( 101,X'S)
RIDE C ( 21,X'S) H ( 213,X'S) H ( 211,X'S) H ( 212,X'S)
RIDE C ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 26,X'S) H ( 261,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 41,X'S) H ( 412,X'S) H ( 413,X'S) H ( 411,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
RIDE C ( 46,X'S) H ( 461,X'S)
RIDE C ( 50,X'S) H ( 501,X'S)
RIDE O ( 101,X'S) H (1011,X'S)
RIDE O ( 102,X'S) H (1021,X'S)
RIDE C ( 114,X'S) H (1141,X'S)
RIDE C ( 115,X'S) H (1151,X'S)
RIDE C ( 116,X'S) H (1161,X'S) H (1162,X'S) H (1163,X'S)
RIDE C ( 117,X'S) H (1172,X'S) H (1173,X'S) H (1171,X'S)
RIDE C ( 124,X'S) H (1241,X'S)
RIDE C ( 125,X'S) H (1251,X'S)
RIDE C ( 126,X'S) H (1262,X'S) H (1263,X'S) H (1261,X'S)
RIDE C ( 127,X'S) H (1272,X'S) H (1271,X'S) H (1273,X'S)
RIDE O ( 131,X'S) H (1311,X'S)
RIDE C ( 132,X'S) H (1321,X'S) H (1322,X'S) H (1323,X'S)
RIDE C ( 201,X'S) H (2012,X'S) H (2013,X'S) H (2011,X'S)
RIDE C ( 204,X'S) H (2041,X'S)
RIDE C ( 205,X'S) H (2051,X'S)
RIDE C ( 206,X'S) H (2061,X'S)
RIDE C ( 210,X'S) H (2101,X'S)
RIDE C ( 221,X'S) H (2211,X'S) H (2213,X'S) H (2212,X'S)
RIDE C ( 224,X'S) H (2241,X'S)
RIDE C ( 225,X'S) H (2251,X'S)
RIDE C ( 226,X'S) H (2261,X'S)
RIDE C ( 230,X'S) H (2301,X'S)
RIDE C ( 241,X'S) H (2411,X'S) H (2413,X'S) H (2412,X'S)
RIDE C ( 244,X'S) H (2441,X'S)
RIDE C ( 245,X'S) H (2451,X'S)
RIDE C ( 246,X'S) H (2461,X'S)
RIDE C ( 250,X'S) H (2501,X'S)
RIDE O ( 291,X'S) H (2911,X'S)
RIDE O ( 301,X'S) H (3011,X'S)
RIDE O ( 302,X'S) H (3021,X'S)
RIDE C ( 314,X'S) H (3141,X'S)
RIDE C ( 315,X'S) H (3151,X'S)
RIDE C ( 316,X'S) H (3163,X'S) H (3162,X'S) H (3161,X'S)
RIDE C ( 317,X'S) H (3173,X'S) H (3171,X'S) H (3172,X'S)
RIDE C ( 324,X'S) H (3241,X'S)
RIDE C ( 325,X'S) H (3251,X'S)
RIDE C ( 326,X'S) H (3262,X'S) H (3261,X'S) H (3263,X'S)
RIDE C ( 327,X'S) H (3272,X'S) H (3273,X'S) H (3271,X'S)
RIDE O ( 331,X'S) H (3312,X'S) H (3311,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
DISTANCE 1.500000 , 0.020000 = C(207) TO C(210)
ANGLE 120.000000 , 0.200000 = O(284) TO N(281) TO O(283)
ANGLE 120.000000 , 0.200000 = O(282) TO N(281) TO O(283)
DISTANCE 2.400000 , 0.020000 = CU(11) TO O(331)
U(IJ)'S 0.0, 0.010000 = C(5) TO C(6)
U(IJ)'S 0.0, 0.010000 = C(6) TO C(7)
U(IJ)'S 0.0, 0.010000 = C(8) TO O(9)
U(IJ)'S 0.0, 0.010000 = C(10) TO O(11)
U(IJ)'S 0.0, 0.010000 = C(21) TO O(22)
U(IJ)'S 0.0, 0.010000 = C(24) TO C(25)
U(IJ)'S 0.0, 0.010000 = C(27) TO C(28)
U(IJ)'S 0.0, 0.010000 = C(28) TO O(29)
U(IJ)'S 0.0, 0.010000 = O(42) TO C(43)
U(IJ)'S 0.0, 0.010000 = C(43) TO C(44)
U(IJ)'S 0.0, 0.010000 = C(44) TO C(45)
U(IJ)'S 0.0, 0.010000 = C(45) TO C(46)
U(IJ)'S 0.0, 0.010000 = C(46) TO C(47)
U(IJ)'S 0.0, 0.010000 = C(47) TO C(48)
U(IJ)'S 0.0, 0.010000 = C(48) TO O(49)
U(IJ)'S 0.0, 0.010000 = C(50) TO O(51)
U(IJ)'S 0.0, 0.010000 = N(71) TO O(72)
U(IJ)'S 0.0, 0.010000 = N(91) TO O(92)
U(IJ)'S 0.0, 0.010000 = O(111) TO C(112)
U(IJ)'S 0.0, 0.010000 = C(124) TO C(125)
U(IJ)'S 0.0, 0.010000 = C(125) TO C(126)
U(IJ)'S 0.0, 0.010000 = C(126) TO C(127)
U(IJ)'S 0.0, 0.010000 = C(201) TO O(202)
U(IJ)'S 0.0, 0.010000 = O(202) TO C(203)
U(IJ)'S 0.0, 0.010000 = C(203) TO C(204)
U(IJ)'S 0.0, 0.010000 = C(204) TO C(205)
U(IJ)'S 0.0, 0.010000 = C(207) TO C(208)
U(IJ)'S 0.0, 0.010000 = C(210) TO O(211)
U(IJ)'S 0.0, 0.010000 = C(221) TO O(222)
U(IJ)'S 0.0, 0.010000 = C(225) TO C(226)
U(IJ)'S 0.0, 0.010000 = C(230) TO O(231)
U(IJ)'S 0.0, 0.010000 = O(242) TO C(243)
U(IJ)'S 0.0, 0.010000 = C(245) TO C(246)
U(IJ)'S 0.0, 0.010000 = C(246) TO C(247)
U(IJ)'S 0.0, 0.010000 = C(248) TO O(249)
U(IJ)'S 0.0, 0.010000 = N(261) TO O(262)
U(IJ)'S 0.0, 0.010000 = O(263) TO O(264)
U(IJ)'S 0.0, 0.010000 = N(281) TO O(282)
U(IJ)'S 0.0, 0.010000 = O(282) TO O(283)
U(IJ)'S 0.0, 0.010000 = O(283) TO O(284)
U(IJ)'S 0.0, 0.010000 = O(321) TO C(322)
U(IJ)'S 0.0, 0.010000 = C(322) TO O(323)
U(IJ)'S 0.0, 0.010000 = C(327) TO N(328)
U(IJ)'S 0.0, 0.010000 = N(328) TO O(331)
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy -0.01640(5) -0.35706(7) 0.09618(3) 0.0330 1.0000 Uani . .
Dy2 Dy -0.11737(6) -0.41214(7) -0.06533(3) 0.0363 1.0000 Uani . .
Dy3 Dy -0.09206(5) -0.26753(7) -0.04108(3) 0.0328 1.0000 Uani . .
Dy11 Dy 0.07722(7) -0.55465(7) -0.44213(4) 0.0500 1.0000 Uani . .
Dy12 Dy -0.01319(6) -0.61135(7) -0.60287(3) 0.0432 1.0000 Uani . .
Dy13 Dy 0.06510(8) -0.69961(7) -0.46221(5) 0.0595 1.0000 Uani . .
Cu1 Cu -0.57086(13) -0.35497(11) 0.00257(9) 0.0435 1.0000 Uani . .
Cu11 Cu -0.46375(18) -0.57344(16) -0.50931(10) 0.0839 1.0000 Uani D .
C1 C -0.1737(17) -0.1267(7) -0.0119(9) 0.0617 1.0000 Uani . .
O2 O -0.0947(10) -0.1695(6) 0.0139(6) 0.0604 1.0000 Uani . .
C3 C -0.0284(14) -0.1668(7) 0.0782(9) 0.0487 1.0000 Uani . .
C4 C -0.0001(15) -0.1165(7) 0.1151(9) 0.0542 1.0000 Uani . .
C5 C 0.0599(18) -0.1201(10) 0.1806(10) 0.0717 1.0000 Uani . U
C6 C 0.0813(17) -0.1694(10) 0.2117(10) 0.0657 1.0000 Uani . U
C7 C 0.0499(14) -0.2224(9) 0.1784(8) 0.0516 1.0000 Uani . U
C8 C -0.0041(10) -0.2176(6) 0.1090(7) 0.0281 1.0000 Uani . U
O9 O -0.0316(7) -0.2633(5) 0.0735(4) 0.0335 1.0000 Uani . U
C10 C 0.0682(14) -0.2691(10) 0.2174(9) 0.0628 1.0000 Uani . U
O11 O 0.0425(10) -0.3146(6) 0.2015(5) 0.0641 1.0000 Uani . U
C21 C -0.173(2) -0.4680(10) -0.2258(12) 0.0905 1.0000 Uani . U
O22 O -0.1758(12) -0.4209(7) -0.1898(7) 0.0751 1.0000 Uani . U
C23 C -0.2097(11) -0.3743(7) -0.2290(8) 0.0400 1.0000 Uani . .
C24 C -0.2553(17) -0.3735(10) -0.2956(9) 0.0688 1.0000 Uani . U
C25 C -0.2797(18) -0.3199(10) -0.3279(9) 0.0697 1.0000 Uani . U
C26 C -0.2585(15) -0.2739(9) -0.2920(8) 0.0604 1.0000 Uani . .
C27 C -0.2135(11) -0.2761(7) -0.2222(7) 0.0421 1.0000 Uani . U
C28 C -0.1905(10) -0.3267(6) -0.1920(7) 0.0312 1.0000 Uani . U
O29 O -0.1513(8) -0.3304(4) -0.1256(5) 0.0369 1.0000 Uani . U
C30 C -0.1904(13) -0.2245(9) -0.1916(9) 0.0608 1.0000 Uani . .
O31 O -0.1465(12) -0.2109(5) -0.1352(5) 0.0609 1.0000 Uani . .
C41 C 0.201(3) -0.4461(16) 0.2089(14) 0.1398 1.0000 Uani . .
O42 O 0.0990(13) -0.4443(7) 0.1550(7) 0.0875 1.0000 Uani . U
C43 C 0.032(2) -0.5001(11) 0.1308(11) 0.0829 1.0000 Uani . U
C44 C 0.055(2) -0.5522(11) 0.1594(12) 0.0896 1.0000 Uani . U
C45 C -0.022(2) -0.5975(10) 0.1242(13) 0.0907 1.0000 Uani . U
C46 C -0.096(2) -0.5910(10) 0.0683(13) 0.0862 1.0000 Uani . U
C47 C -0.100(2) -0.5421(9) 0.0376(12) 0.0708 1.0000 Uani . U
C48 C -0.0365(16) -0.4943(8) 0.0719(9) 0.0541 1.0000 Uani . U
O49 O -0.0513(11) -0.4429(5) 0.0432(6) 0.0526 1.0000 Uani . U
C50 C -0.172(2) -0.5385(11) -0.0242(15) 0.0881 1.0000 Uani . U
O51 O -0.1906(15) -0.5048(7) -0.0618(10) 0.0899 1.0000 Uani . U
N61 N -0.2145(11) -0.3764(7) 0.1683(7) 0.0505 1.0000 Uani . .
O62 O -0.1312(10) -0.4088(6) 0.1667(6) 0.0618 1.0000 Uani . .
O63 O -0.2129(9) -0.3312(4) 0.1368(5) 0.0440 1.0000 Uani . .
O64 O -0.2981(12) -0.3862(6) 0.1972(6) 0.0692 1.0000 Uani . .
N71 N 0.1074(11) -0.4534(6) -0.1079(7) 0.0494 1.0000 Uani . U
O72 O 0.0371(9) -0.4798(5) -0.0800(6) 0.0532 1.0000 Uani . U
O73 O 0.0810(10) -0.4061(5) -0.1215(6) 0.0546 1.0000 Uani . .
O74 O 0.1996(9) -0.4765(6) -0.1205(6) 0.0616 1.0000 Uani . .
N81 N 0.1499(11) -0.2413(5) -0.0706(7) 0.0431 1.0000 Uani . .
O82 O 0.1105(9) -0.2247(5) -0.0211(5) 0.0457 1.0000 Uani . .
O83 O 0.0715(12) -0.2693(7) -0.1102(6) 0.0674 1.0000 Uani . .
O84 O 0.2484(11) -0.2334(6) -0.0809(7) 0.0717 1.0000 Uani . .
N91 N -0.3702(11) -0.2433(6) -0.0170(7) 0.0532 1.0000 Uani . U
O92 O -0.3042(9) -0.2457(5) -0.0613(6) 0.0525 1.0000 Uani . U
O93 O -0.3221(10) -0.2427(5) 0.0433(6) 0.0629 1.0000 Uani . .
O94 O -0.4847(10) -0.2469(8) -0.0373(7) 0.0906 1.0000 Uani . .
O101 O -0.1729(6) -0.3456(4) 0.0056(4) 0.0271 1.0000 Uani . .
O102 O 0.0249(7) -0.3479(5) -0.0108(4) 0.0359 1.0000 Uani . .
O111 O -0.3304(8) -0.4126(5) -0.0948(6) 0.0496 1.0000 Uani . U
C112 C -0.4188(13) -0.3939(8) -0.0770(9) 0.0533 1.0000 Uani . U
O113 O -0.4150(7) -0.3732(5) -0.0173(5) 0.0505 1.0000 Uani . .
C114 C -0.5431(12) -0.3954(8) -0.1231(9) 0.0578 1.0000 Uani . .
C115 C -0.5343(13) -0.3782(10) -0.1946(9) 0.0634 1.0000 Uani . .
C116 C -0.5074(16) -0.3191(10) -0.1975(9) 0.0695 1.0000 Uani . .
C117 C -0.6472(19) -0.3940(14) -0.2416(12) 0.1070 1.0000 Uani . .
N118 N -0.6307(9) -0.3657(6) -0.0929(6) 0.0454 1.0000 Uani . .
O121 O -0.7260(7) -0.3411(4) 0.0255(5) 0.0389 1.0000 Uani . .
C122 C -0.7224(12) -0.3360(7) 0.0883(7) 0.0457 1.0000 Uani . .
O123 O -0.8081(8) -0.3393(6) 0.1148(5) 0.0570 1.0000 Uani . .
C124 C -0.5995(15) -0.3215(12) 0.1316(11) 0.0948 1.0000 Uani . U
C125 C -0.6021(19) -0.2655(14) 0.1681(12) 0.1081 1.0000 Uani . U
C126 C -0.644(2) -0.2172(14) 0.1234(13) 0.1181 1.0000 Uani . U
C127 C -0.497(2) -0.2575(15) 0.2166(13) 0.1244 1.0000 Uani . U
N128 N -0.5058(11) -0.3210(8) 0.0921(7) 0.0665 1.0000 Uani . .
O131 O -0.5856(14) -0.4494(6) 0.0345(7) 0.0830 1.0000 Uani . .
C132 C -0.685(2) -0.4773(10) 0.0509(11) 0.0852 1.0000 Uani . .
C201 C 0.160(2) -0.7819(13) -0.3191(12) 0.1079 1.0000 Uani . U
O202 O 0.1341(16) -0.7345(10) -0.3443(8) 0.1064 1.0000 Uani . U
C203 C 0.168(2) -0.6947(12) -0.2895(10) 0.0863 1.0000 Uani . U
C204 C 0.2181(18) -0.7047(12) -0.2225(10) 0.0809 1.0000 Uani . U
C205 C 0.2469(19) -0.6609(12) -0.1804(10) 0.0786 1.0000 Uani . U
C206 C 0.2276(17) -0.6078(11) -0.2008(9) 0.0730 1.0000 Uani . .
C207 C 0.1790(14) -0.5964(9) -0.2694(8) 0.0606 1.0000 Uani D U
C208 C 0.1525(14) -0.6422(10) -0.3127(8) 0.0619 1.0000 Uani . U
O209 O 0.1039(11) -0.6350(7) -0.3783(5) 0.0748 1.0000 Uani . .
C210 C 0.1573(19) -0.5348(10) -0.2820(10) 0.0868 1.0000 Uani D U
O211 O 0.1205(12) -0.5163(7) -0.3334(6) 0.0832 1.0000 Uani . U
C221 C -0.173(3) -0.6697(13) -0.7549(11) 0.1067 1.0000 Uani . U
O222 O -0.1061(15) -0.6791(8) -0.6934(7) 0.0951 1.0000 Uani . U
C223 C -0.0707(18) -0.7420(10) -0.6827(11) 0.0682 1.0000 Uani . .
C224 C -0.0829(15) -0.7801(11) -0.7289(10) 0.0732 1.0000 Uani . .
C225 C -0.0541(19) -0.8351(12) -0.7124(14) 0.0882 1.0000 Uani . U
C226 C -0.0053(17) -0.8487(12) -0.6483(13) 0.0877 1.0000 Uani . U
C227 C 0.0140(17) -0.8054(9) -0.5948(10) 0.0636 1.0000 Uani . .
C228 C -0.0187(14) -0.7493(8) -0.6175(10) 0.0517 1.0000 Uani . .
O229 O -0.0005(11) -0.7056(6) -0.5759(6) 0.0624 1.0000 Uani . .
C230 C 0.061(3) -0.8175(13) -0.5294(13) 0.0938 1.0000 Uani . U
O231 O 0.0845(17) -0.7943(7) -0.4828(8) 0.0942 1.0000 Uani . U
C241 C 0.228(2) -0.4218(12) -0.4312(12) 0.1075 1.0000 Uani . .
O242 O 0.1481(11) -0.4572(7) -0.4705(7) 0.0715 1.0000 Uani . U
C243 C 0.1142(14) -0.4357(8) -0.5344(9) 0.0541 1.0000 Uani . U
C244 C 0.1421(18) -0.3854(9) -0.5561(12) 0.0778 1.0000 Uani . .
C245 C 0.103(2) -0.3719(9) -0.6280(10) 0.0764 1.0000 Uani . U
C246 C 0.0364(19) -0.4074(9) -0.6664(10) 0.0716 1.0000 Uani . U
C247 C 0.0108(18) -0.4622(9) -0.6452(9) 0.0654 1.0000 Uani . U
C248 C 0.0442(16) -0.4754(8) -0.5750(9) 0.0513 1.0000 Uani . U
O249 O 0.0171(10) -0.5252(5) -0.5518(6) 0.0502 1.0000 Uani . U
C250 C -0.059(2) -0.4989(8) -0.6976(12) 0.0781 1.0000 Uani . .
O251 O -0.0670(13) -0.5462(7) -0.6894(7) 0.0826 1.0000 Uani . .
N261 N -0.1511(18) -0.5067(11) -0.4089(10) 0.0894 1.0000 Uani . U
O262 O -0.1128(13) -0.5579(8) -0.3886(7) 0.0841 1.0000 Uani . U
O263 O -0.0836(14) -0.4838(8) -0.4406(8) 0.0967 1.0000 Uani . U
O264 O -0.2427(14) -0.4884(8) -0.3995(9) 0.1046 1.0000 Uani . U
N271 N 0.2030(11) -0.6044(6) -0.6682(6) 0.0449 1.0000 Uani . .
O272 O 0.1278(13) -0.6454(6) -0.6715(7) 0.0746 1.0000 Uani . .
O273 O 0.1862(12) -0.5642(6) -0.6312(6) 0.0686 1.0000 Uani . .
O274 O 0.2835(11) -0.6028(6) -0.6972(7) 0.0731 1.0000 Uani . .
N281 N -0.1669(16) -0.7167(13) -0.4224(12) 0.1553 1.0000 Uani D U
O282 O -0.1400(18) -0.7402(11) -0.4755(13) 0.1458 1.0000 Uani D U
O283 O -0.091(2) -0.6936(12) -0.3839(14) 0.1576 1.0000 Uani D U
O284 O -0.281(2) -0.7215(12) -0.4104(14) 0.1664 1.0000 Uani D U
O291 O 0.2827(16) -0.7166(10) -0.4468(13) 0.1462 1.0000 Uani . .
O301 O -0.0561(8) -0.6203(5) -0.4974(5) 0.0424 1.0000 Uani . .
O302 O 0.1457(8) -0.6227(5) -0.5105(4) 0.0428 1.0000 Uani . .
O311 O -0.2245(9) -0.5957(6) -0.6220(5) 0.0634 1.0000 Uani . .
C312 C -0.3065(14) -0.5832(8) -0.5936(8) 0.0566 1.0000 Uani . .
O313 O -0.3083(10) -0.5873(7) -0.5340(5) 0.0706 1.0000 Uani . .
C314 C -0.4211(15) -0.5563(10) -0.6384(8) 0.0691 1.0000 Uani . .
C315 C -0.386(2) -0.5079(11) -0.6836(10) 0.0808 1.0000 Uani . .
C316 C -0.497(2) -0.4882(13) -0.7290(10) 0.1052 1.0000 Uani . .
C317 C -0.328(3) -0.4585(11) -0.6431(14) 0.1061 1.0000 Uani . .
N318 N -0.5078(13) -0.5385(8) -0.5961(8) 0.0770 1.0000 Uani . .
O321 O -0.6101(12) -0.5486(9) -0.4791(7) 0.1025 1.0000 Uani . U
C322 C -0.6195(16) -0.5649(13) -0.4269(10) 0.0877 1.0000 Uani . U
O323 O -0.7124(10) -0.5566(8) -0.4037(6) 0.0868 1.0000 Uani . U
C324 C -0.5176(15) -0.5947(11) -0.3848(9) 0.0737 1.0000 Uani . .
C325 C -0.4867(17) -0.5718(12) -0.3124(9) 0.0752 1.0000 Uani . .
C326 C -0.478(2) -0.5124(14) -0.3063(13) 0.1138 1.0000 Uani . .
C327 C -0.380(2) -0.6016(16) -0.2677(13) 0.1245 1.0000 Uani . U
N328 N -0.4117(19) -0.5941(13) -0.4160(12) 0.1284 1.0000 Uani . U
O331 O -0.5603(19) -0.6638(8) -0.5530(11) 0.1644 1.0000 Uani D U
H11 H -0.1971 -0.1316 -0.0593 0.0970 1.0000 Uiso R .
H12 H -0.2439 -0.1273 0.0074 0.0970 1.0000 Uiso R .
H13 H -0.1317 -0.0917 -0.0025 0.0969 1.0000 Uiso R .
H41 H -0.0237 -0.0825 0.0952 0.0639 1.0000 Uiso R .
H51 H 0.0891 -0.0864 0.2019 0.0959 1.0000 Uiso R .
H61 H 0.1154 -0.1682 0.2566 0.0940 1.0000 Uiso R .
H241 H -0.2713 -0.4064 -0.3194 0.0830 1.0000 Uiso R .
H251 H -0.3087 -0.3176 -0.3738 0.0831 1.0000 Uiso R .
H261 H -0.2733 -0.2397 -0.3121 0.0731 1.0000 Uiso R .
H301 H -0.2159 -0.1939 -0.2203 0.0723 1.0000 Uiso R .
H412 H 0.2180 -0.4085 0.2256 0.2090 1.0000 Uiso R .
H413 H 0.1859 -0.4692 0.2444 0.2090 1.0000 Uiso R .
H411 H 0.2712 -0.4599 0.1939 0.2090 1.0000 Uiso R .
H441 H 0.1126 -0.5604 0.1977 0.1100 1.0000 Uiso R .
H451 H -0.0122 -0.6323 0.1418 0.1100 1.0000 Uiso R .
H461 H -0.1468 -0.6199 0.0511 0.1101 1.0000 Uiso R .
H1141 H -0.5691 -0.4341 -0.1246 0.0718 1.0000 Uiso R .
H1151 H -0.4660 -0.3979 -0.2066 0.0819 1.0000 Uiso R .
H1172 H -0.6387 -0.3872 -0.2861 0.1760 1.0000 Uiso R .
H1173 H -0.6631 -0.4323 -0.2351 0.1760 1.0000 Uiso R .
H1171 H -0.7148 -0.3719 -0.2324 0.1759 1.0000 Uiso R .
H1241 H -0.5793 -0.3508 0.1662 0.1039 1.0000 Uiso R .
H1262 H -0.6273 -0.1848 0.1494 0.1291 1.0000 Uiso R .
H1263 H -0.7281 -0.2218 0.1070 0.1290 1.0000 Uiso R .
H1261 H -0.6002 -0.2178 0.0886 0.1290 1.0000 Uiso R .
H1272 H -0.5194 -0.2378 0.2548 0.1291 1.0000 Uiso R .
H1271 H -0.4605 -0.2919 0.2322 0.1289 1.0000 Uiso R .
H1273 H -0.4415 -0.2340 0.1995 0.1289 1.0000 Uiso R .
H2041 H 0.2302 -0.7403 -0.2057 0.0911 1.0000 Uiso R .
H2051 H 0.2812 -0.6677 -0.1358 0.0899 1.0000 Uiso R .
H2061 H 0.2436 -0.5779 -0.1710 0.0889 1.0000 Uiso R .
H2241 H -0.1108 -0.7720 -0.7735 0.0869 1.0000 Uiso R .
H2251 H -0.0667 -0.8636 -0.7439 0.1280 1.0000 Uiso R .
H2261 H 0.0174 -0.8843 -0.6389 0.1281 1.0000 Uiso R .
H2411 H 0.2394 -0.4319 -0.3860 0.1810 1.0000 Uiso R .
H2413 H 0.3057 -0.4233 -0.4453 0.1810 1.0000 Uiso R .
H2412 H 0.1973 -0.3844 -0.4381 0.1810 1.0000 Uiso R .
H2441 H 0.1856 -0.3586 -0.5264 0.0959 1.0000 Uiso R .
H2451 H 0.1225 -0.3394 -0.6461 0.1090 1.0000 Uiso R .
H2461 H 0.0035 -0.3983 -0.7102 0.0890 1.0000 Uiso R .
H3141 H -0.4618 -0.5856 -0.6685 0.0810 1.0000 Uiso R .
H3151 H -0.3284 -0.5229 -0.7101 0.0949 1.0000 Uiso R .
H3163 H -0.4772 -0.4718 -0.7672 0.1570 1.0000 Uiso R .
H3162 H -0.5502 -0.5202 -0.7424 0.1570 1.0000 Uiso R .
H3161 H -0.5385 -0.4626 -0.7059 0.1570 1.0000 Uiso R .
H3173 H -0.3309 -0.4269 -0.6732 0.1699 1.0000 Uiso R .
H3171 H -0.2441 -0.4666 -0.6242 0.1700 1.0000 Uiso R .
H3172 H -0.3709 -0.4501 -0.6091 0.1700 1.0000 Uiso R .
H3241 H -0.5410 -0.6334 -0.3819 0.0910 1.0000 Uiso R .
H3251 H -0.5572 -0.5827 -0.2926 0.0840 1.0000 Uiso R .
H3272 H -0.3801 -0.5899 -0.2209 0.1610 1.0000 Uiso R .
H3273 H -0.3855 -0.6404 -0.2731 0.1610 1.0000 Uiso R .
H3271 H -0.3061 -0.5858 -0.2802 0.1610 1.0000 Uiso R .
H101 H 0.1060 -0.2641 0.2622 0.0741 1.0000 Uiso R .
H501 H -0.2163 -0.5677 -0.0349 0.1110 1.0000 Uiso R .
H213 H -0.1500 -0.4988 -0.1956 0.1231 1.0000 Uiso R .
H211 H -0.2517 -0.4748 -0.2531 0.1230 1.0000 Uiso R .
H212 H -0.1142 -0.4636 -0.2536 0.1229 1.0000 Uiso R .
H1161 H -0.4551 -0.3079 -0.1554 0.1069 1.0000 Uiso R .
H1162 H -0.4656 -0.3125 -0.2333 0.1070 1.0000 Uiso R .
H1163 H -0.5819 -0.2986 -0.2041 0.1070 1.0000 Uiso R .
H1251 H -0.6660 -0.2704 0.1931 0.1041 1.0000 Uiso R .
H1321 H -0.6706 -0.5167 0.0520 0.1259 1.0000 Uiso R .
H1322 H -0.7566 -0.4695 0.0179 0.1260 1.0000 Uiso R .
H1323 H -0.6976 -0.4656 0.0937 0.1260 1.0000 Uiso R .
H3262 H -0.5498 -0.4957 -0.3306 0.1580 1.0000 Uiso R .
H3261 H -0.4087 -0.5006 -0.3234 0.1580 1.0000 Uiso R .
H3263 H -0.4662 -0.5029 -0.2599 0.1580 1.0000 Uiso R .
H2012 H 0.1271 -0.8101 -0.3573 0.1650 1.0000 Uiso R .
H2013 H 0.2478 -0.7888 -0.3101 0.1649 1.0000 Uiso R .
H2011 H 0.1253 -0.7919 -0.2834 0.1650 1.0000 Uiso R .
H2211 H -0.2207 -0.6345 -0.7554 0.1390 1.0000 Uiso R .
H2213 H -0.1251 -0.6674 -0.7878 0.1390 1.0000 Uiso R .
H2212 H -0.2340 -0.6998 -0.7669 0.1390 1.0000 Uiso R .
H2301 H 0.0782 -0.8558 -0.5212 0.1110 1.0000 Uiso R .
H2101 H 0.1757 -0.5108 -0.2460 0.1110 1.0000 Uiso R .
H2501 H -0.0950 -0.4836 -0.7390 0.0950 1.0000 Uiso R .
H1311 H -0.5143 -0.4457 0.0586 0.1220 1.0000 Uiso R .
H2911 H 0.3526 -0.7102 -0.4232 0.2170 1.0000 Uiso R .
H3011 H -0.1248 -0.6201 -0.4812 0.0649 1.0000 Uiso R .
H1011 H -0.2438 -0.3459 0.0101 0.0401 1.0000 Uiso R .
H3312 H -0.4953 -0.6763 -0.5262 0.1465 1.0000 Uiso R .
H3311 H -0.6392 -0.6737 -0.5663 0.1465 1.0000 Uiso R .
H1021 H 0.1060 -0.3493 -0.0170 0.0433 1.0000 Uiso R .
H3021 H 0.2270 -0.6229 -0.5161 0.0498 1.0000 Uiso R .
H3181 H -0.5889 -0.5481 -0.6171 0.0946 1.0000 Uiso . .
H3182 H -0.5048 -0.4983 -0.5911 0.0946 1.0000 Uiso . .
H3281 H -0.3743 -0.6306 -0.4125 0.1438 1.0000 Uiso . .
H3282 H -0.3519 -0.5684 -0.3934 0.1438 1.0000 Uiso . .
H1181 H -0.7054 -0.3856 -0.1003 0.0574 1.0000 Uiso . .
H1182 H -0.6459 -0.3297 -0.1141 0.0574 1.0000 Uiso . .
H1281 H -0.4363 -0.3412 0.1146 0.0815 1.0000 Uiso . .
H1282 H -0.4812 -0.2831 0.0867 0.0815 1.0000 Uiso . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Dy -0.1892 4.4098 26.5070 2.1802 17.6383 0.2022 14.5596 12.1899 2.9658 111.8740
4.2973 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O123 1_655 Dy1 O9 83.4(4) yes
O123 1_655 Dy1 O11 71.7(4) yes
O9 . Dy1 O11 75.9(4) yes
O123 1_655 Dy1 O42 71.6(5) yes
O9 . Dy1 O42 152.1(5) yes
O11 . Dy1 O42 84.5(5) yes
O123 1_655 Dy1 O49 107.8(4) yes
O9 . Dy1 O49 140.8(3) yes
O11 . Dy1 O49 143.2(5) yes
O42 . Dy1 O49 61.8(5) yes
O123 1_655 Dy1 O62 128.7(4) yes
O9 . Dy1 O62 125.9(4) yes
O11 . Dy1 O62 76.3(4) yes
O42 . Dy1 O62 66.3(4) yes
O49 . Dy1 O62 76.6(4) yes
O123 1_655 Dy1 O63 142.9(4) yes
O9 . Dy1 O63 78.3(3) yes
O11 . Dy1 O63 72.6(4) yes
O42 . Dy1 O63 114.7(4) yes
O49 . Dy1 O63 106.8(4) yes
O123 1_655 Dy1 O101 133.4(3) yes
O9 . Dy1 O101 73.0(3) yes
O11 . Dy1 O101 135.5(4) yes
O42 . Dy1 O101 133.8(5) yes
O49 . Dy1 O101 72.6(4) yes
O123 1_655 Dy1 O102 75.6(3) yes
O9 . Dy1 O102 74.9(4) yes
O11 . Dy1 O102 138.1(4) yes
O42 . Dy1 O102 109.3(4) yes
O49 . Dy1 O102 72.1(4) yes
O62 . Dy1 O63 49.3(4) yes
O62 . Dy1 O101 97.3(4) yes
O63 . Dy1 O101 70.6(3) yes
O62 . Dy1 O102 145.6(4) yes
O63 . Dy1 O102 128.6(3) yes
O101 . Dy1 O102 59.9(3) yes
O22 . Dy2 O29 63.0(4) yes
O22 . Dy2 O49 156.2(5) yes
O29 . Dy2 O49 140.4(4) yes
O22 . Dy2 O51 86.1(6) yes
O29 . Dy2 O51 142.3(5) yes
O49 . Dy2 O51 73.6(6) yes
O22 . Dy2 O72 82.2(4) yes
O29 . Dy2 O72 122.9(3) yes
O49 . Dy2 O72 79.0(4) yes
O51 . Dy2 O72 69.0(4) yes
O22 . Dy2 O73 68.9(4) yes
O29 . Dy2 O73 77.7(3) yes
O49 . Dy2 O73 107.1(4) yes
O51 . Dy2 O73 112.5(4) yes
O72 . Dy2 O73 46.9(4) yes
O22 . Dy2 O101 130.1(4) yes
O29 . Dy2 O101 73.4(3) yes
O49 . Dy2 O101 72.2(4) yes
O51 . Dy2 O101 118.9(4) yes
O72 . Dy2 O101 145.2(3) yes
O22 . Dy2 O102 123.5(4) yes
O29 . Dy2 O102 73.5(3) yes
O49 . Dy2 O102 72.4(4) yes
O51 . Dy2 O102 144.2(5) yes
O72 . Dy2 O102 93.6(3) yes
O22 . Dy2 O111 72.4(4) yes
O29 . Dy2 O111 79.5(4) yes
O49 . Dy2 O111 110.8(4) yes
O51 . Dy2 O111 70.2(5) yes
O72 . Dy2 O111 132.8(4) yes
O73 . Dy2 O101 125.2(3) yes
O73 . Dy2 O102 68.0(3) yes
O101 . Dy2 O102 59.6(3) yes
O73 . Dy2 O111 140.8(4) yes
O101 . Dy2 O111 76.9(3) yes
O102 . Dy2 O111 133.6(4) yes
O2 . Dy3 O9 63.2(4) yes
O2 . Dy3 O29 153.2(3) yes
O9 . Dy3 O29 141.0(4) yes
O2 . Dy3 O31 78.9(4) yes
O9 . Dy3 O31 141.9(4) yes
O29 . Dy3 O31 76.9(4) yes
O2 . Dy3 O82 69.1(4) yes
O9 . Dy3 O82 75.0(3) yes
O29 . Dy3 O82 121.2(3) yes
O31 . Dy3 O82 88.4(4) yes
O2 . Dy3 O83 109.2(4) yes
O9 . Dy3 O83 118.1(3) yes
O29 . Dy3 O83 72.5(4) yes
O31 . Dy3 O83 69.3(5) yes
O82 . Dy3 O83 49.2(4) yes
O2 . Dy3 O92 77.2(4) yes
O9 . Dy3 O92 104.0(3) yes
O29 . Dy3 O92 83.6(4) yes
O31 . Dy3 O92 69.3(4) yes
O82 . Dy3 O92 142.7(4) yes
O2 . Dy3 O101 120.0(3) yes
O9 . Dy3 O101 71.5(3) yes
O29 . Dy3 O101 73.0(3) yes
O31 . Dy3 O101 137.4(4) yes
O82 . Dy3 O101 133.1(3) yes
O2 . Dy3 O102 133.0(3) yes
O9 . Dy3 O102 74.6(3) yes
O29 . Dy3 O102 73.7(3) yes
O31 . Dy3 O102 137.3(4) yes
O82 . Dy3 O102 81.3(3) yes
O83 . Dy3 O92 135.8(4) yes
O83 . Dy3 O101 126.4(4) yes
O92 . Dy3 O101 78.0(3) yes
O83 . Dy3 O102 72.7(4) yes
O92 . Dy3 O102 135.3(4) yes
O101 . Dy3 O102 58.9(3) yes
O323 1_655 Dy11 O209 77.8(6) yes
O323 1_655 Dy11 O211 72.0(5) yes
O209 . Dy11 O211 79.3(6) yes
O323 1_655 Dy11 O242 75.8(6) yes
O209 . Dy11 O242 150.9(4) yes
O211 . Dy11 O242 81.1(5) yes
O323 1_655 Dy11 O249 114.0(4) yes
O209 . Dy11 O249 141.2(5) yes
O211 . Dy11 O249 139.1(6) yes
O242 . Dy11 O249 63.1(4) yes
O323 1_655 Dy11 O262 136.2(5) yes
O209 . Dy11 O262 76.1(6) yes
O211 . Dy11 O262 69.1(4) yes
O242 . Dy11 O262 116.3(5) yes
O249 . Dy11 O262 108.4(5) yes
O323 1_655 Dy11 O263 134.3(6) yes
O209 . Dy11 O263 125.0(5) yes
O211 . Dy11 O263 74.5(6) yes
O242 . Dy11 O263 69.0(5) yes
O249 . Dy11 O263 74.6(5) yes
O323 1_655 Dy11 O301 131.6(5) yes
O209 . Dy11 O301 72.8(4) yes
O211 . Dy11 O301 135.7(4) yes
O242 . Dy11 O301 135.2(4) yes
O249 . Dy11 O301 72.6(4) yes
O323 1_655 Dy11 O302 76.0(4) yes
O209 . Dy11 O302 75.0(4) yes
O211 . Dy11 O302 142.4(5) yes
O242 . Dy11 O302 109.8(4) yes
O249 . Dy11 O302 72.8(4) yes
O262 . Dy11 O263 49.6(6) yes
O262 . Dy11 O301 71.2(4) yes
O263 . Dy11 O301 94.1(4) yes
O262 . Dy11 O302 128.4(4) yes
O263 . Dy11 O302 143.1(4) yes
O301 . Dy11 O302 59.9(3) yes
O222 . Dy12 O229 62.9(5) yes
O222 . Dy12 O249 155.3(5) yes
O229 . Dy12 O249 140.0(4) yes
O222 . Dy12 O251 82.5(6) yes
O229 . Dy12 O251 145.2(5) yes
O249 . Dy12 O251 74.8(5) yes
O222 . Dy12 O272 65.5(5) yes
O229 . Dy12 O272 78.3(5) yes
O249 . Dy12 O272 120.2(4) yes
O251 . Dy12 O272 83.5(5) yes
O222 . Dy12 O273 110.6(4) yes
O229 . Dy12 O273 116.7(4) yes
O249 . Dy12 O273 70.6(4) yes
O251 . Dy12 O273 69.7(5) yes
O272 . Dy12 O273 49.6(4) yes
O222 . Dy12 O301 119.4(4) yes
O229 . Dy12 O301 72.7(4) yes
O249 . Dy12 O301 72.6(4) yes
O251 . Dy12 O301 134.0(5) yes
O272 . Dy12 O301 141.4(4) yes
O222 . Dy12 O302 130.7(5) yes
O229 . Dy12 O302 72.2(4) yes
O249 . Dy12 O302 73.8(4) yes
O251 . Dy12 O302 136.5(5) yes
O272 . Dy12 O302 87.0(4) yes
O222 . Dy12 O311 74.3(5) yes
O229 . Dy12 O311 101.8(5) yes
O249 . Dy12 O311 89.0(4) yes
O251 . Dy12 O311 70.9(4) yes
O272 . Dy12 O311 134.6(4) yes
O273 . Dy12 O301 125.7(4) yes
O273 . Dy12 O302 71.9(4) yes
O301 . Dy12 O302 60.3(3) yes
O273 . Dy12 O311 139.2(4) yes
O301 . Dy12 O311 77.0(3) yes
O302 . Dy12 O311 136.9(3) yes
O202 . Dy13 O209 62.1(6) yes
O202 . Dy13 O229 157.0(6) yes
O209 . Dy13 O229 140.9(5) yes
O202 . Dy13 O231 80.1(7) yes
O209 . Dy13 O231 141.8(5) yes
O229 . Dy13 O231 77.2(6) yes
O202 . Dy13 O282 94.1(7) yes
O209 . Dy13 O282 112.4(7) yes
O229 . Dy13 O282 76.4(7) yes
O231 . Dy13 O282 73.5(8) yes
O202 . Dy13 O283 62.9(8) yes
O209 . Dy13 O283 63.3(7) yes
O229 . Dy13 O283 120.5(7) yes
O231 . Dy13 O283 105.3(8) yes
O282 . Dy13 O283 50.1(8) yes
O202 . Dy13 O291 73.5(7) yes
O209 . Dy13 O291 89.1(8) yes
O229 . Dy13 O291 103.1(7) yes
O231 . Dy13 O291 74.4(8) yes
O282 . Dy13 O291 147.1(9) yes
O202 . Dy13 O301 127.1(5) yes
O209 . Dy13 O301 72.2(4) yes
O229 . Dy13 O301 72.3(4) yes
O231 . Dy13 O301 143.0(5) yes
O282 . Dy13 O301 79.4(7) yes
O202 . Dy13 O302 126.2(5) yes
O209 . Dy13 O302 75.8(4) yes
O229 . Dy13 O302 72.3(4) yes
O231 . Dy13 O302 128.9(5) yes
O282 . Dy13 O302 133.9(6) yes
O283 . Dy13 O291 135.5(9) yes
O283 . Dy13 O301 74.1(7) yes
O291 . Dy13 O301 132.4(6) yes
O283 . Dy13 O302 125.3(7) yes
O291 . Dy13 O302 73.9(6) yes
O301 . Dy13 O302 59.3(3) yes
O113 . Cu1 N118 84.3(4) yes
O113 . Cu1 O121 176.4(5) yes
N118 . Cu1 O121 97.0(4) yes
O113 . Cu1 N128 96.2(4) yes
N118 . Cu1 N128 163.3(7) yes
O121 . Cu1 N128 83.5(4) yes
O113 . Cu1 O131 87.7(5) yes
N118 . Cu1 O131 97.0(6) yes
O121 . Cu1 O131 88.9(5) yes
N128 . Cu1 O131 99.7(7) yes
O313 . Cu11 N318 84.9(5) yes
O313 . Cu11 O321 171.3(8) yes
N318 . Cu11 O321 94.8(7) yes
O313 . Cu11 N328 96.0(8) yes
N318 . Cu11 N328 169.0(11) yes
O321 . Cu11 N328 82.6(9) yes
O313 . Cu11 O331 96.1(7) yes
N318 . Cu11 O331 92.0(7) yes
O321 . Cu11 O331 92.6(8) yes
N328 . Cu11 O331 98.7(10) yes
O2 . C1 H11 108.5 no
O2 . C1 H12 110.6 no
H11 . C1 H12 109.9 no
O2 . C1 H13 108.6 no
H11 . C1 H13 109.1 no
H12 . C1 H13 110.1 no
Dy3 . O2 C1 124.3(11) yes
Dy3 . O2 C3 113.8(10) yes
C1 . O2 C3 120.6(14) yes
O2 . C3 C4 124.4(17) yes
O2 . C3 C8 114.6(13) yes
C4 . C3 C8 120.4(16) yes
C3 . C4 C5 118.3(18) yes
C3 . C4 H41 120.0 no
C5 . C4 H41 121.6 no
C4 . C5 C6 122(2) yes
C4 . C5 H51 116.7 no
C6 . C5 H51 121.7 no
C5 . C6 C7 123.2(18) yes
C5 . C6 H61 116.4 no
C7 . C6 H61 120.4 no
C6 . C7 C8 114.0(17) yes
C6 . C7 C10 116.8(16) yes
C8 . C7 C10 129.0(17) yes
C7 . C8 C3 122.2(15) yes
C7 . C8 O9 118.9(14) yes
C3 . C8 O9 118.9(13) yes
C8 . O9 Dy3 125.8(9) yes
C8 . O9 Dy1 134.9(9) yes
Dy3 . O9 Dy1 99.0(4) yes
C7 . C10 O11 127.4(18) yes
C7 . C10 H101 116.8 no
O11 . C10 H101 115.8 no
Dy1 . O11 C10 132.3(13) yes
O22 . C21 H213 108.8 no
O22 . C21 H211 109.9 no
H213 . C21 H211 110.0 no
O22 . C21 H212 108.9 no
H213 . C21 H212 109.4 no
H211 . C21 H212 109.7 no
Dy2 . O22 C21 126.4(14) yes
Dy2 . O22 C23 120.4(10) yes
C21 . O22 C23 113.1(16) yes
O22 . C23 C24 126.7(16) yes
O22 . C23 C28 111.1(14) yes
C24 . C23 C28 122.2(17) yes
C23 . C24 C25 118.0(18) yes
C23 . C24 H241 120.8 no
C25 . C24 H241 121.2 no
C24 . C25 C26 119.5(17) yes
C24 . C25 H251 120.6 no
C26 . C25 H251 119.9 no
C25 . C26 C27 121.1(19) yes
C25 . C26 H261 120.1 no
C27 . C26 H261 118.8 no
C26 . C27 C28 119.2(16) yes
C26 . C27 C30 114.6(17) yes
C28 . C27 C30 126.1(14) yes
C27 . C28 C23 120.0(13) yes
C27 . C28 O29 120.7(13) yes
C23 . C28 O29 119.4(14) yes
C28 . O29 Dy2 125.5(9) yes
C28 . O29 Dy3 134.9(9) yes
Dy2 . O29 Dy3 99.5(3) yes
C27 . C30 O31 133(2) yes
C27 . C30 H301 114.0 no
O31 . C30 H301 113.4 no
Dy3 . O31 C30 128.3(14) yes
O42 . C41 H412 108.3 no
O42 . C41 H413 111.5 no
H412 . C41 H413 108.9 no
O42 . C41 H411 110.3 no
H412 . C41 H411 108.5 no
H413 . C41 H411 109.3 no
Dy1 . O42 C41 128.8(19) yes
Dy1 . O42 C43 112.2(10) yes
C41 . O42 C43 118.6(20) yes
O42 . C43 C44 127(2) yes
O42 . C43 C48 111.0(18) yes
C44 . C43 C48 121(3) yes
C43 . C44 C45 115(2) yes
C43 . C44 H441 126.0 no
C45 . C44 H441 119.4 no
C44 . C45 C46 124(2) yes
C44 . C45 H451 118.2 no
C46 . C45 H451 118.0 no
C45 . C46 C47 119(3) yes
C45 . C46 H461 119.4 no
C47 . C46 H461 121.7 no
C46 . C47 C48 120(2) yes
C46 . C47 C50 117(3) yes
C48 . C47 C50 123(2) yes
C47 . C48 C43 120(2) yes
C47 . C48 O49 120.1(18) yes
C43 . C48 O49 120(2) yes
C48 . O49 Dy1 127.3(11) yes
C48 . O49 Dy2 133.6(12) yes
Dy1 . O49 Dy2 99.0(4) yes
C47 . C50 O51 133(3) yes
C47 . C50 H501 112.9 no
O51 . C50 H501 113.8 no
Dy2 . O51 C50 133(2) yes
O62 . N61 O63 116.1(11) yes
O62 . N61 O64 123.8(15) yes
O63 . N61 O64 120.0(13) yes
Dy1 . O62 N61 101.1(9) yes
Dy1 . O63 N61 93.5(7) yes
O72 . N71 O73 116.2(12) yes
O72 . N71 O74 120.3(15) yes
O73 . N71 O74 123.5(15) yes
Dy2 . O72 N71 104.8(9) yes
Dy2 . O73 N71 92.1(8) yes
O82 . N81 O83 111.9(11) yes
O82 . N81 O84 126.4(15) yes
O83 . N81 O84 121.7(14) yes
Dy3 . O82 N81 101.7(9) yes
Dy3 . O83 N81 97.1(8) yes
O92 . N91 O93 120.3(12) yes
O92 . N91 O94 117.3(14) yes
O93 . N91 O94 122.1(13) yes
Dy3 . O92 N91 126.0(9) yes
Dy3 . O101 Dy2 96.7(3) yes
Dy3 . O101 Dy1 97.3(3) yes
Dy2 . O101 Dy1 99.4(3) yes
Dy3 . O101 H1011 120.9 no
Dy2 . O101 H1011 117.1 no
Dy1 . O101 H1011 120.6 no
Dy3 . O102 Dy1 96.7(3) yes
Dy3 . O102 Dy2 97.1(3) yes
Dy1 . O102 Dy2 97.9(3) yes
Dy3 . O102 H1021 120.0 no
Dy1 . O102 H1021 120.1 no
Dy2 . O102 H1021 119.8 no
Dy2 . O111 C112 141.0(10) yes
O111 . C112 O113 123.2(14) yes
O111 . C112 C114 120.8(15) yes
O113 . C112 C114 116.0(13) yes
C112 . O113 Cu1 115.1(9) yes
C112 . C114 C115 110.8(13) yes
C112 . C114 N118 110.0(13) yes
C115 . C114 N118 117.0(16) yes
C112 . C114 H1141 105.9 no
C115 . C114 H1141 107.7 no
N118 . C114 H1141 104.7 no
C114 . C115 C116 110.7(16) yes
C114 . C115 C117 109.6(16) yes
C116 . C115 C117 112(2) yes
C114 . C115 H1151 108.4 no
C116 . C115 H1151 106.3 no
C117 . C115 H1151 109.2 no
C115 . C116 H1161 109.0 no
C115 . C116 H1162 109.3 no
H1161 . C116 H1162 109.1 no
C115 . C116 H1163 108.9 no
H1161 . C116 H1163 109.3 no
H1162 . C116 H1163 111.1 no
C115 . C117 H1172 109.8 no
C115 . C117 H1173 108.6 no
H1172 . C117 H1173 111.0 no
C115 . C117 H1171 109.5 no
H1172 . C117 H1171 109.0 no
H1173 . C117 H1171 108.9 no
C114 . N118 Cu1 111.5(10) yes
C114 . N118 H1181 109.8 no
Cu1 . N118 H1181 109.8 no
C114 . N118 H1182 108.6 no
Cu1 . N118 H1182 109.1 no
H1181 . N118 H1182 108.0 no
Cu1 . O121 C122 114.6(8) yes
O121 . C122 O123 125.7(13) yes
O121 . C122 C124 116.3(12) yes
O123 . C122 C124 117.9(14) yes
Dy1 1_455 O123 C122 143.9(10) yes
C122 . C124 C125 112.2(17) yes
C122 . C124 N128 110.7(14) yes
C125 . C124 N128 111(2) yes
C122 . C124 H1241 107.6 no
C125 . C124 H1241 107.1 no
N128 . C124 H1241 108.5 no
C124 . C125 C126 114(2) yes
C124 . C125 C127 112(2) yes
C126 . C125 C127 117(3) yes
C124 . C125 H1251 103.9 no
C126 . C125 H1251 103.9 no
C127 . C125 H1251 104.5 no
C125 . C126 H1262 107.0 no
C125 . C126 H1263 107.5 no
H1262 . C126 H1263 111.8 no
C125 . C126 H1261 107.5 no
H1262 . C126 H1261 111.2 no
H1263 . C126 H1261 111.6 no
C125 . C127 H1272 108.5 no
C125 . C127 H1271 111.6 no
H1272 . C127 H1271 108.3 no
C125 . C127 H1273 109.9 no
H1272 . C127 H1273 107.2 no
H1271 . C127 H1273 111.2 no
C124 . N128 Cu1 109.6(10) yes
C124 . N128 H1281 110.1 no
Cu1 . N128 H1281 110.3 no
C124 . N128 H1282 109.2 no
Cu1 . N128 H1282 109.8 no
H1281 . N128 H1282 107.9 no
Cu1 . O131 C132 128.7(13) yes
Cu1 . O131 H1311 87.2 no
C132 . O131 H1311 127.5 no
O131 . C132 H1321 109.8 no
O131 . C132 H1322 109.5 no
H1321 . C132 H1322 108.7 no
O131 . C132 H1323 110.9 no
H1321 . C132 H1323 108.9 no
H1322 . C132 H1323 109.1 no
O202 . C201 H2012 105.1 no
O202 . C201 H2013 112.0 no
H2012 . C201 H2013 103.0 no
O202 . C201 H2011 117.0 no
H2012 . C201 H2011 106.0 no
H2013 . C201 H2011 112.3 no
Dy13 . O202 C201 133.8(19) yes
Dy13 . O202 C203 120.0(15) yes
C201 . O202 C203 105.8(20) yes
O202 . C203 C204 129(3) yes
O202 . C203 C208 110.1(18) yes
C204 . C203 C208 120(3) yes
C203 . C204 C205 119(3) yes
C203 . C204 H2041 121.7 no
C205 . C204 H2041 118.9 no
C204 . C205 C206 122.3(19) yes
C204 . C205 H2051 119.0 no
C206 . C205 H2051 118.7 no
C205 . C206 C207 120(2) yes
C205 . C206 H2061 121.9 no
C207 . C206 H2061 118.6 no
C206 . C207 C208 117.4(19) yes
C206 . C207 C210 111.9(19) yes
C208 . C207 C210 130.6(16) yes
C207 . C208 C203 120.9(17) yes
C207 . C208 O209 121.1(18) yes
C203 . C208 O209 118(2) yes
C208 . O209 Dy11 130.3(14) yes
C208 . O209 Dy13 129.4(14) yes
Dy11 . O209 Dy13 99.1(4) yes
C207 . C210 O211 123.7(19) yes
C207 . C210 H2101 118.2 no
O211 . C210 H2101 118.1 no
Dy11 . O211 C210 133.1(17) yes
O222 . C221 H2211 110.3 no
O222 . C221 H2213 112.8 no
H2211 . C221 H2213 108.9 no
O222 . C221 H2212 109.7 no
H2211 . C221 H2212 105.5 no
H2213 . C221 H2212 109.4 no
Dy12 . O222 C221 130.4(17) yes
Dy12 . O222 C223 117.6(11) yes
C221 . O222 C223 111.6(19) yes
O222 . C223 C224 126.1(20) yes
O222 . C223 C228 107.9(18) yes
C224 . C223 C228 126(2) yes
C223 . C224 C225 120(2) yes
C223 . C224 H2241 122.5 no
C225 . C224 H2241 117.1 no
C224 . C225 C226 119.6(20) yes
C224 . C225 H2251 122.4 no
C226 . C225 H2251 118.0 no
C225 . C226 C227 121(3) yes
C225 . C226 H2261 118.5 no
C227 . C226 H2261 120.6 no
C226 . C227 C228 115(2) yes
C226 . C227 C230 123(2) yes
C228 . C227 C230 122(2) yes
C227 . C228 C223 117.8(18) yes
C227 . C228 O229 121.8(18) yes
C223 . C228 O229 120.4(19) yes
C228 . O229 Dy12 127.9(12) yes
C228 . O229 Dy13 132.0(13) yes
Dy12 . O229 Dy13 99.8(5) yes
C227 . C230 O231 137(3) yes
C227 . C230 H2301 113.7 no
O231 . C230 H2301 109.7 no
Dy13 . O231 C230 130(2) yes
O242 . C241 H2411 111.1 no
O242 . C241 H2413 108.9 no
H2411 . C241 H2413 109.5 no
O242 . C241 H2412 108.6 no
H2411 . C241 H2412 110.8 no
H2413 . C241 H2412 107.9 no
Dy11 . O242 C241 128.7(15) yes
Dy11 . O242 C243 120.8(11) yes
C241 . O242 C243 110.2(18) yes
O242 . C243 C244 127.5(18) yes
O242 . C243 C248 108.7(15) yes
C244 . C243 C248 123.8(19) yes
C243 . C244 C245 118.8(20) yes
C243 . C244 H2441 121.3 no
C245 . C244 H2441 120.0 no
C244 . C245 C246 118.7(19) yes
C244 . C245 H2451 122.8 no
C246 . C245 H2451 118.5 no
C245 . C246 C247 123.3(19) yes
C245 . C246 H2461 120.2 no
C247 . C246 H2461 116.4 no
C246 . C247 C248 118.4(18) yes
C246 . C247 C250 115.8(17) yes
C248 . C247 C250 125.5(18) yes
C247 . C248 C243 116.2(16) yes
C247 . C248 O249 121.0(17) yes
C243 . C248 O249 122.5(17) yes
C248 . O249 Dy11 124.8(11) yes
C248 . O249 Dy12 131.2(11) yes
Dy11 . O249 Dy12 98.8(5) yes
C247 . C250 O251 122(2) yes
C247 . C250 H2501 119.3 no
O251 . C250 H2501 119.1 no
Dy12 . O251 C250 138.6(18) yes
O262 . N261 O263 112.4(18) yes
O262 . N261 O264 122(2) yes
O263 . N261 O264 125(3) yes
Dy11 . O262 N261 94.7(10) yes
Dy11 . O263 N261 103.3(17) yes
O272 . N271 O273 115.9(12) yes
O272 . N271 O274 124.0(14) yes
O273 . N271 O274 120.1(15) yes
Dy12 . O272 N271 102.0(9) yes
Dy12 . O273 N271 92.4(9) yes
O282 . N281 O283 120(2) yes
O282 . N281 O284 120(2) yes
O283 . N281 O284 120(3) yes
Dy13 . O282 N281 96.2(11) yes
Dy13 . O283 N281 92.8(11) yes
Dy13 . O291 H2911 146.4 no
Dy13 . O301 Dy12 98.2(4) yes
Dy13 . O301 Dy11 97.1(3) yes
Dy12 . O301 Dy11 99.0(4) yes
Dy13 . O301 H3011 112.1 no
Dy12 . O301 H3011 134.5 no
Dy11 . O301 H3011 109.6 no
Dy11 . O302 Dy13 95.2(3) yes
Dy11 . O302 Dy12 96.4(4) yes
Dy13 . O302 Dy12 97.8(3) yes
Dy11 . O302 H3021 120.8 no
Dy13 . O302 H3021 120.7 no
Dy12 . O302 H3021 120.1 no
Dy12 . O311 C312 142.4(10) yes
O311 . C312 O313 128.2(15) yes
O311 . C312 C314 115.7(14) yes
O313 . C312 C314 116.0(15) yes
C312 . O313 Cu11 116.2(10) yes
C312 . C314 C315 111.8(14) yes
C312 . C314 N318 109.6(13) yes
C315 . C314 N318 113.7(19) yes
C312 . C314 H3141 107.1 no
C315 . C314 H3141 107.3 no
N318 . C314 H3141 107.0 no
C314 . C315 C316 108.5(19) yes
C314 . C315 C317 112.6(17) yes
C316 . C315 C317 108(2) yes
C314 . C315 H3151 108.8 no
C316 . C315 H3151 109.6 no
C317 . C315 H3151 109.2 no
C315 . C316 H3163 109.6 no
C315 . C316 H3162 108.5 no
H3163 . C316 H3162 109.2 no
C315 . C316 H3161 109.3 no
H3163 . C316 H3161 111.5 no
H3162 . C316 H3161 108.7 no
C315 . C317 H3173 107.9 no
C315 . C317 H3171 109.8 no
H3173 . C317 H3171 108.6 no
C315 . C317 H3172 109.9 no
H3173 . C317 H3172 110.1 no
H3171 . C317 H3172 110.5 no
C314 . N318 Cu11 109.5(12) yes
C314 . N318 H3181 110.3 no
Cu11 . N318 H3181 110.6 no
C314 . N318 H3182 109.4 no
Cu11 . N318 H3182 109.7 no
H3181 . N318 H3182 107.3 no
Cu11 . O321 C322 115.2(16) yes
O321 . C322 O323 122(2) yes
O321 . C322 C324 119.8(18) yes
O323 . C322 C324 117.8(19) yes
Dy11 1_455 O323 C322 137.9(12) yes
C322 . C324 C325 112.6(19) yes
C322 . C324 N328 110.1(17) yes
C325 . C324 N328 111.7(17) yes
C322 . C324 H3241 108.2 no
C325 . C324 H3241 107.0 no
N328 . C324 H3241 106.9 no
C324 . C325 C326 116(2) yes
C324 . C325 C327 114(2) yes
C326 . C325 C327 112(2) yes
C324 . C325 H3251 104.6 no
C326 . C325 H3251 105.8 no
C327 . C325 H3251 103.1 no
C325 . C326 H3262 109.9 no
C325 . C326 H3261 108.0 no
H3262 . C326 H3261 110.5 no
C325 . C326 H3263 108.5 no
H3262 . C326 H3263 110.4 no
H3261 . C326 H3263 109.5 no
C325 . C327 H3272 106.5 no
C325 . C327 H3273 111.5 no
H3272 . C327 H3273 112.1 no
C325 . C327 H3271 105.2 no
H3272 . C327 H3271 107.9 no
H3273 . C327 H3271 113.2 no
C324 . N328 Cu11 108.9(13) yes
C324 . N328 H3281 109.8 no
Cu11 . N328 H3281 110.1 no
C324 . N328 H3282 110.4 no
Cu11 . N328 H3282 110.5 no
H3281 . N328 H3282 107.1 no
Cu11 . O331 H3312 79.9 no
Cu11 . O331 H3311 131.4 no
H3312 . O331 H3311 138.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Dy1 O123 1_655 2.337(10) yes
Dy1 O9 . 2.298(11) yes
Dy1 O11 . 2.357(11) yes
Dy1 O42 . 2.626(13) yes
Dy1 O49 . 2.326(13) yes
Dy1 O62 . 2.464(10) yes
Dy1 O63 . 2.594(9) yes
Dy1 O101 . 2.301(8) yes
Dy1 O102 . 2.345(8) yes
Dy2 O22 . 2.511(14) yes
Dy2 O29 . 2.309(10) yes
Dy2 O49 . 2.318(11) yes
Dy2 O51 . 2.380(16) yes
Dy2 O72 . 2.443(10) yes
Dy2 O73 . 2.718(11) yes
Dy2 O101 . 2.330(8) yes
Dy2 O102 . 2.338(10) yes
Dy2 O111 . 2.351(9) yes
Dy3 O2 . 2.614(14) yes
Dy3 O9 . 2.312(9) yes
Dy3 O29 . 2.293(10) yes
Dy3 O31 . 2.339(10) yes
Dy3 O82 . 2.459(10) yes
Dy3 O83 . 2.543(12) yes
Dy3 O92 . 2.397(10) yes
Dy3 O101 . 2.370(9) yes
Dy3 O102 . 2.347(10) yes
Dy11 O323 1_655 2.339(12) yes
Dy11 O209 . 2.317(15) yes
Dy11 O211 . 2.370(11) yes
Dy11 O242 . 2.578(15) yes
Dy11 O249 . 2.323(12) yes
Dy11 O262 . 2.597(12) yes
Dy11 O263 . 2.490(16) yes
Dy11 O301 . 2.309(11) yes
Dy11 O302 . 2.382(10) yes
Dy12 O222 . 2.528(16) yes
Dy12 O229 . 2.329(14) yes
Dy12 O249 . 2.313(12) yes
Dy12 O251 . 2.350(13) yes
Dy12 O272 . 2.466(13) yes
Dy12 O273 . 2.682(12) yes
Dy12 O301 . 2.320(9) yes
Dy12 O302 . 2.340(10) yes
Dy12 O311 . 2.361(11) yes
Dy13 O202 . 2.526(16) yes
Dy13 O209 . 2.291(15) yes
Dy13 O229 . 2.301(13) yes
Dy13 O231 . 2.331(18) yes
Dy13 O282 . 2.470(18) yes
Dy13 O283 . 2.62(2) yes
Dy13 O291 . 2.439(17) yes
Dy13 O301 . 2.368(11) yes
Dy13 O302 . 2.363(11) yes
Cu1 O113 . 1.930(8) yes
Cu1 N118 . 1.953(12) yes
Cu1 O121 . 1.928(8) yes
Cu1 N128 . 2.006(14) yes
Cu1 O131 . 2.375(14) yes
Cu11 O313 . 1.947(12) yes
Cu11 N318 . 1.938(16) yes
Cu11 O321 . 1.967(15) yes
Cu11 N328 . 1.95(2) yes
Cu11 O331 . 2.510(16) yes
C1 O2 . 1.39(2) yes
C1 H11 . 0.960 no
C1 H12 . 0.953 no
C1 H13 . 0.965 no
O2 C3 . 1.38(2) yes
C3 C4 . 1.43(2) yes
C3 C8 . 1.37(2) yes
C4 C5 . 1.38(3) yes
C4 H41 . 0.928 no
C5 C6 . 1.34(3) yes
C5 H51 . 0.946 no
C6 C7 . 1.45(3) yes
C6 H61 . 0.923 no
C7 C8 . 1.43(2) yes
C7 C10 . 1.37(3) yes
C8 O9 . 1.319(17) yes
C10 O11 . 1.16(2) yes
C10 H101 . 0.938 no
C21 O22 . 1.35(3) yes
C21 H213 . 0.966 no
C21 H211 . 0.959 no
C21 H212 . 0.965 no
O22 C23 . 1.39(2) yes
C23 C24 . 1.36(2) yes
C23 C28 . 1.36(2) yes
C24 C25 . 1.45(3) yes
C24 H241 . 0.925 no
C25 C26 . 1.32(3) yes
C25 H251 . 0.932 no
C26 C27 . 1.42(2) yes
C26 H261 . 0.917 no
C27 C28 . 1.36(2) yes
C27 C30 . 1.39(2) yes
C28 O29 . 1.346(16) yes
C30 O31 . 1.207(19) yes
C30 H301 . 0.949 no
C41 O42 . 1.42(3) yes
C41 H412 . 0.971 no
C41 H413 . 0.958 no
C41 H411 . 0.963 no
O42 C43 . 1.57(3) yes
C43 C44 . 1.38(3) yes
C43 C48 . 1.30(3) yes
C44 C45 . 1.48(4) yes
C44 H441 . 0.929 no
C45 C46 . 1.28(3) yes
C45 H451 . 0.910 no
C46 C47 . 1.33(3) yes
C46 H461 . 0.924 no
C47 C48 . 1.45(3) yes
C47 C50 . 1.36(4) yes
C48 O49 . 1.36(2) yes
C50 O51 . 1.11(3) yes
C50 H501 . 0.860 no
N61 O62 . 1.224(17) yes
N61 O63 . 1.265(17) yes
N61 O64 . 1.232(15) yes
N71 O72 . 1.240(17) yes
N71 O73 . 1.195(19) yes
N71 O74 . 1.249(16) yes
N81 O82 . 1.252(16) yes
N81 O83 . 1.264(18) yes
N81 O84 . 1.186(15) yes
N91 O92 . 1.286(16) yes
N91 O93 . 1.246(17) yes
N91 O94 . 1.273(17) yes
O101 H1011 . 0.822 no
O102 H1021 . 0.946 no
O111 C112 . 1.213(18) yes
C112 O113 . 1.32(2) yes
C112 C114 . 1.52(2) yes
C114 C115 . 1.55(3) yes
C114 N118 . 1.455(18) yes
C114 H1141 . 0.973 no
C115 C116 . 1.45(3) yes
C115 C117 . 1.48(3) yes
C115 H1151 . 0.977 no
C116 H1161 . 0.980 no
C116 H1162 . 0.962 no
C116 H1163 . 0.960 no
C117 H1172 . 0.950 no
C117 H1173 . 0.951 no
C117 H1171 . 0.978 no
N118 H1181 . 0.952 no
N118 H1182 . 0.966 no
O121 C122 . 1.286(16) yes
C122 O123 . 1.203(15) yes
C122 C124 . 1.52(2) yes
C124 C125 . 1.54(4) yes
C124 N128 . 1.45(2) yes
C124 H1241 . 0.993 no
C125 C126 . 1.49(4) yes
C125 C127 . 1.39(3) yes
C125 H1251 . 0.972 no
C126 H1262 . 0.942 no
C126 H1263 . 0.941 no
C126 H1261 . 0.950 no
C127 H1272 . 0.989 no
C127 H1271 . 0.949 no
C127 H1273 . 0.963 no
N128 H1281 . 0.955 no
N128 H1282 . 0.964 no
O131 C132 . 1.40(3) yes
O131 H1311 . 0.857 no
C132 H1321 . 0.960 no
C132 H1322 . 0.961 no
C132 H1323 . 0.958 no
C201 O202 . 1.26(3) yes
C201 H2012 . 1.046 no
C201 H2013 . 0.976 no
C201 H2011 . 0.933 no
O202 C203 . 1.46(3) yes
C203 C204 . 1.40(3) yes
C203 C208 . 1.35(3) yes
C204 C205 . 1.36(4) yes
C204 H2041 . 0.922 no
C205 C206 . 1.34(3) yes
C205 H2051 . 0.931 no
C206 C207 . 1.43(2) yes
C206 H2061 . 0.937 no
C207 C208 . 1.41(3) yes
C207 C210 . 1.511(17) yes
C208 O209 . 1.356(19) yes
C210 O211 . 1.14(2) yes
C210 H2101 . 0.927 no
C221 O222 . 1.35(3) yes
C221 H2211 . 1.002 no
C221 H2213 . 0.946 no
C221 H2212 . 0.993 no
O222 C223 . 1.57(3) yes
C223 C224 . 1.30(3) yes
C223 C228 . 1.36(3) yes
C224 C225 . 1.39(3) yes
C224 H2241 . 0.926 no
C225 C226 . 1.36(4) yes
C225 H2251 . 0.932 no
C226 C227 . 1.49(3) yes
C226 H2261 . 0.903 no
C227 C228 . 1.45(3) yes
C227 C230 . 1.37(3) yes
C228 O229 . 1.34(2) yes
C230 O231 . 1.09(3) yes
C230 H2301 . 0.950 no
C241 O242 . 1.37(2) yes
C241 H2411 . 0.941 no
C241 H2413 . 0.976 no
C241 H2412 . 0.964 no
O242 C243 . 1.39(2) yes
C243 C244 . 1.35(3) yes
C243 C248 . 1.40(3) yes
C244 C245 . 1.48(3) yes
C244 H2441 . 0.951 no
C245 C246 . 1.29(3) yes
C245 H2451 . 0.913 no
C246 C247 . 1.43(3) yes
C246 H2461 . 0.926 no
C247 C248 . 1.45(2) yes
C247 C250 . 1.49(3) yes
C248 O249 . 1.34(2) yes
C250 O251 . 1.15(2) yes
C250 H2501 . 0.937 no
N261 O262 . 1.34(3) yes
N261 O263 . 1.23(2) yes
N261 O264 . 1.17(2) yes
N271 O272 . 1.293(18) yes
N271 O273 . 1.265(17) yes
N271 O274 . 1.183(15) yes
N281 O282 . 1.31(3) yes
N281 O283 . 1.18(3) yes
N281 O284 . 1.36(3) yes
O291 H2911 . 0.850 no
O301 H3011 . 0.904 no
O302 H3021 . 0.945 no
O311 C312 . 1.225(19) yes
C312 O313 . 1.231(18) yes
C312 C314 . 1.56(2) yes
C314 C315 . 1.59(3) yes
C314 N318 . 1.49(2) yes
C314 H3141 . 0.987 no
C315 C316 . 1.48(3) yes
C315 C317 . 1.52(3) yes
C315 H3151 . 0.992 no
C316 H3163 . 0.945 no
C316 H3162 . 0.974 no
C316 H3161 . 0.952 no
C317 H3173 . 0.973 no
C317 H3171 . 0.963 no
C317 H3172 . 0.949 no
N318 H3181 . 0.955 no
N318 H3182 . 0.971 no
O321 C322 . 1.17(2) yes
C322 O323 . 1.25(2) yes
C322 C324 . 1.47(3) yes
C324 C325 . 1.55(3) yes
C324 N328 . 1.46(3) yes
C324 H3241 . 0.970 no
C325 C326 . 1.43(4) yes
C325 C327 . 1.53(3) yes
C325 H3251 . 0.998 no
C326 H3262 . 0.949 no
C326 H3261 . 0.962 no
C326 H3263 . 0.961 no
C327 H3272 . 1.001 no
C327 H3273 . 0.938 no
C327 H3271 . 0.992 no
N328 H3281 . 0.968 no
N328 H3282 . 0.960 no
O331 H3312 . 0.873 no
O331 H3311 . 0.906 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C1 H11 O31 . 130.3 0.9603 2.60 3.30(3) yes
C4 H41 O72 2_555 159.0 0.92769 2.49 3.37(3) yes
C127 H1273 C204 2_555 141.5 0.9627 2.56 3.37(3) yes
C205 H2051 O93 2_545 144.9 0.9312 2.59 3.39(3) yes
C224 H2241 O83 2_544 148.6 0.9256 2.51 3.34(3) yes
C201 H2012 O231 . 128.6 1.04616 2.55 3.30(3) yes
O301 H3011 O313 . 126.3 0.9035 2.268 2.90(3) yes
O101 H1011 O113 . 150.6 0.8224 2.004 2.75(3) yes
O102 H1021 O121 1_655 145.2 0.9464 1.924 2.75(3) yes
O302 H3021 O321 1_655 127.8 0.9454 2.56 3.23(3) yes
N318 H3181 O273 1_455 159.2 0.955 2.520 3.43(3) yes
N318 H3181 O274 1_455 147.4 0.955 2.350 3.20(3) yes
N328 H3281 O284 . 176.7 0.97 2.42 3.39(3) yes
N328 H3282 O264 . 147.3 0.96 2.298 3.15(3) yes
N118 H1181 O73 1_455 161.6 0.952 2.406 3.32(3) yes
N118 H1181 O74 1_455 145.3 0.952 2.430 3.26(3) yes
N128 H1281 O63 . 137.9 0.955 2.475 3.25(3) yes
N128 H1281 O64 . 161.8 0.955 2.319 3.24(3) yes
N128 H1282 O93 . 133.5 0.964 2.366 3.11(3) yes
