#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/50/1515040.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_1515040
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
_cell_angle_alpha                90.0
_cell_angle_beta                 102.308(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   11.2309(6)
_cell_length_b                   23.8183(12)
_cell_length_c                   20.3932(11)
_cell_measurement_reflns_used    22076
_cell_measurement_temperature    110
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     5329.8(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.872
_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  0.061
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47854
_diffrn_reflns_theta_full        26.382
_diffrn_reflns_theta_max         29.642
_diffrn_reflns_theta_min         3.340
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  0.40
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical Absorption (De Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2940
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.197
_refine_diff_density_max         2.41
_refine_diff_density_min         -1.94
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.012(16)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0638
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         18342
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.0077064
_refine_ls_shift/su_mean         0.0000767
_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:
29.5 -19.1 22.4
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0944
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0756
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              32
_reflns_limit_k_min              -31
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                20785
_reflns_number_total             23862
_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   0.0624
_oxford_refine_ls_scale          1.1784(16)
_oxford_reflns_number_all        23828
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c2sc00728b.txt
_cod_data_source_block           1
_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_cell_volume        5329.8(4)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               1515040
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE C ( 1,X'S) H ( 11,X'S) H ( 13,X'S) H ( 12,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 ( 212,X'S) H ( 211,X'S) H ( 213,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 ( 413,X'S) H ( 411,X'S) H ( 412,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 (1163,X'S) H (1162,X'S)
RIDE C ( 117,X'S) H (1172,X'S) H (1171,X'S) H (1173,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 (1261,X'S) H (1263,X'S)
RIDE C ( 127,X'S) H (1272,X'S) H (1273,X'S) H (1271,X'S)
RIDE O ( 131,X'S) H (1313,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 (2011,X'S) H (2012,X'S) H (2013,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 (2212,X'S) H (2213,X'S) H (2211,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 (3161,X'S) H (3163,X'S) H (3162,X'S)
RIDE C ( 317,X'S) H (3172,X'S) H (3171,X'S) H (3173,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 (3311,X'S) H (3312,X'S)
EQUIV C(7,U'S) UNTIL O(9)
FIX N(281,U'S) UNTIL O(284)
END
;
_iucr_refine_instruction_details_restraints
;
NO
DISTANCE 1.250000 , 0.020000 = N(281) TO O(282)
DISTANCE 1.250000 , 0.020000 = N(281) TO O(283)
DISTANCE 1.250000 , 0.020000 = N(281) TO O(284)
PLANAR 0.010000 N(281) O(282) O(283) O(284)
ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(283)
ANGLE 120.000000 , 0.500000 = O(282) TO N(281) TO O(284)
U(IJ)'S 0.0, 0.010000 = C(44) TO C(45)
U(IJ)'S 0.0, 0.010000 = C(127) TO N(128)
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(291) TO O(301)
U(IJ)'S 0.0, 0.010000 = O(321) TO C(322)
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 -0.02048(5) -0.35990(5) 0.09494(3) 0.0274 1.0000 Uani . .
Dy2 Dy -0.12302(5) -0.41197(5) -0.07013(3) 0.0261 1.0000 Uani . .
Dy3 Dy -0.09497(5) -0.26715(5) -0.04146(3) 0.0236 1.0000 Uani . .
Dy11 Dy 0.06984(5) -0.55058(5) -0.44170(3) 0.0282 1.0000 Uani . .
Dy12 Dy -0.01755(6) -0.61175(5) -0.60222(3) 0.0273 1.0000 Uani . .
Dy13 Dy 0.06519(7) -0.69738(5) -0.45793(4) 0.0367 1.0000 Uani . .
Cu1 Cu -0.57329(14) -0.35652(9) 0.00220(9) 0.0343 1.0000 Uani . .
Cu11 Cu -0.47016(17) -0.57389(12) -0.50849(9) 0.0492 1.0000 Uani . .
C1 C -0.1722(14) -0.1262(7) -0.0108(8) 0.0405 1.0000 Uani . .
O2 O -0.0929(9) -0.1710(5) 0.0128(5) 0.0402 1.0000 Uani . .
C3 C -0.0280(14) -0.1667(6) 0.0813(8) 0.0356 1.0000 Uani . .
C4 C -0.0001(14) -0.1164(9) 0.1148(9) 0.0489 1.0000 Uani . .
C5 C 0.0601(16) -0.1200(9) 0.1827(10) 0.0539 1.0000 Uani . .
C6 C 0.0871(16) -0.1698(9) 0.2131(9) 0.0523 1.0000 Uani . .
C7 C 0.0548(12) -0.2212(6) 0.1795(7) 0.0304 1.0000 Uani . .
C8 C -0.0012(12) -0.2189(6) 0.1131(7) 0.0304 1.0000 Uani . .
O9 O -0.0336(8) -0.2650(4) 0.0748(5) 0.0304 1.0000 Uani . .
C10 C 0.0698(15) -0.2708(7) 0.2178(10) 0.0462 1.0000 Uani . .
O11 O 0.0433(10) -0.3177(6) 0.2026(5) 0.0467 1.0000 Uani . .
C21 C -0.151(2) -0.4687(9) -0.2325(11) 0.0695 1.0000 Uani . .
O22 O -0.1826(10) -0.4218(5) -0.1963(6) 0.0448 1.0000 Uani . .
C23 C -0.2178(12) -0.3728(6) -0.2340(7) 0.0303 1.0000 Uani . .
C24 C -0.2687(16) -0.3717(8) -0.3035(9) 0.0500 1.0000 Uani . .
C25 C -0.2939(14) -0.3178(8) -0.3351(8) 0.0445 1.0000 Uani . .
C26 C -0.2724(13) -0.2697(8) -0.2977(8) 0.0454 1.0000 Uani . .
C27 C -0.2256(12) -0.2730(7) -0.2288(8) 0.0394 1.0000 Uani . .
C28 C -0.1943(9) -0.3244(6) -0.1955(6) 0.0263 1.0000 Uani . .
O29 O -0.1574(8) -0.3288(4) -0.1283(5) 0.0304 1.0000 Uani . .
C30 C -0.1975(12) -0.2168(8) -0.1974(7) 0.0388 1.0000 Uani . .
O31 O -0.1554(10) -0.2102(4) -0.1357(5) 0.0383 1.0000 Uani . .
C41 C 0.195(2) -0.4545(12) 0.2040(11) 0.0765 1.0000 Uani . .
O42 O 0.0912(13) -0.4489(7) 0.1517(7) 0.0698 1.0000 Uani . .
C43 C 0.0274(15) -0.5018(8) 0.1248(9) 0.0485 1.0000 Uani . .
C44 C 0.050(3) -0.5547(9) 0.1585(13) 0.0806 1.0000 Uani . U
C45 C -0.021(3) -0.6026(9) 0.1253(15) 0.0828 1.0000 Uani . U
C46 C -0.097(2) -0.5964(9) 0.0677(18) 0.0866 1.0000 Uani . .
C47 C -0.1061(18) -0.5445(8) 0.0317(10) 0.0526 1.0000 Uani . .
C48 C -0.0435(12) -0.4980(6) 0.0664(8) 0.0315 1.0000 Uani . .
O49 O -0.0617(10) -0.4448(4) 0.0389(6) 0.0396 1.0000 Uani . .
C50 C -0.1848(18) -0.5428(9) -0.0332(13) 0.0637 1.0000 Uani . .
O51 O -0.1999(13) -0.5068(5) -0.0713(9) 0.0641 1.0000 Uani . .
N61 N -0.2200(9) -0.3803(5) 0.1664(5) 0.0306 1.0000 Uani . .
O62 O -0.1399(10) -0.4153(5) 0.1616(6) 0.0443 1.0000 Uani . .
O63 O -0.2136(10) -0.3330(5) 0.1386(6) 0.0405 1.0000 Uani . .
O64 O -0.3032(11) -0.3895(6) 0.1940(6) 0.0530 1.0000 Uani . .
N71 N 0.1051(11) -0.4532(5) -0.1101(7) 0.0376 1.0000 Uani . .
O72 O 0.0353(10) -0.4804(5) -0.0806(6) 0.0440 1.0000 Uani . .
O73 O 0.0738(10) -0.4048(5) -0.1275(7) 0.0463 1.0000 Uani . .
O74 O 0.2000(10) -0.4726(5) -0.1200(6) 0.0481 1.0000 Uani . .
N81 N 0.1463(10) -0.2425(5) -0.0690(6) 0.0301 1.0000 Uani . .
O82 O 0.1122(8) -0.2276(5) -0.0181(5) 0.0356 1.0000 Uani . .
O83 O 0.0625(11) -0.2659(6) -0.1112(5) 0.0532 1.0000 Uani . .
O84 O 0.2482(9) -0.2364(5) -0.0779(7) 0.0509 1.0000 Uani . .
N91 N -0.3722(12) -0.2439(5) -0.0137(8) 0.0425 1.0000 Uani . .
O92 O -0.3081(10) -0.2438(5) -0.0578(6) 0.0440 1.0000 Uani . .
O93 O -0.3242(11) -0.2433(5) 0.0446(6) 0.0498 1.0000 Uani . .
O94 O -0.4881(11) -0.2465(8) -0.0362(8) 0.0755 1.0000 Uani . .
O101 O -0.1765(6) -0.3461(4) 0.0033(4) 0.0221 1.0000 Uani . .
O102 O 0.0226(7) -0.3501(4) -0.0123(4) 0.0221 1.0000 Uani . .
O111 O -0.3358(8) -0.4125(5) -0.0986(6) 0.0399 1.0000 Uani . .
C112 C -0.4233(13) -0.3924(6) -0.0785(8) 0.0345 1.0000 Uani . .
O113 O -0.4182(8) -0.3737(5) -0.0200(5) 0.0383 1.0000 Uani . .
C114 C -0.5517(12) -0.3942(6) -0.1280(7) 0.0351 1.0000 Uani . .
C115 C -0.5399(15) -0.3736(7) -0.1937(8) 0.0448 1.0000 Uani . .
C116 C -0.5127(15) -0.3118(10) -0.1954(9) 0.0577 1.0000 Uani . .
C117 C -0.6526(17) -0.3910(10) -0.2478(11) 0.0648 1.0000 Uani . .
N118 N -0.6366(10) -0.3655(5) -0.0952(6) 0.0331 1.0000 Uani . .
O121 O -0.7297(9) -0.3440(5) 0.0249(5) 0.0394 1.0000 Uani . .
C122 C -0.7247(13) -0.3393(7) 0.0891(8) 0.0409 1.0000 Uani . .
O123 O -0.8113(9) -0.3443(6) 0.1163(5) 0.0541 1.0000 Uani . .
C124 C -0.6013(14) -0.3289(9) 0.1352(8) 0.0501 1.0000 Uani . .
C125 C -0.6097(16) -0.2753(16) 0.1766(11) 0.0927 1.0000 Uani . .
C126 C -0.636(3) -0.2233(14) 0.1283(14) 0.0961 1.0000 Uani . .
C127 C -0.4927(18) -0.2708(13) 0.2282(12) 0.0791 1.0000 Uani . U
N128 N -0.5069(11) -0.3222(8) 0.0933(7) 0.0551 1.0000 Uani . U
O131 O -0.5809(12) -0.4487(6) 0.0382(9) 0.0702 1.0000 Uani . .
C132 C -0.6802(19) -0.4807(9) 0.0497(10) 0.0606 1.0000 Uani . .
C201 C 0.163(2) -0.7855(11) -0.3203(11) 0.0705 1.0000 Uani . .
O202 O 0.1294(17) -0.7309(5) -0.3360(7) 0.0684 1.0000 Uani . .
C203 C 0.1695(15) -0.6919(8) -0.2856(7) 0.0429 1.0000 Uani . .
C204 C 0.2253(18) -0.7020(8) -0.2194(8) 0.0526 1.0000 Uani . .
C205 C 0.2584(18) -0.6569(9) -0.1766(8) 0.0575 1.0000 Uani . .
C206 C 0.2309(16) -0.6035(8) -0.1979(8) 0.0496 1.0000 Uani . .
C207 C 0.1803(14) -0.5926(7) -0.2656(8) 0.0388 1.0000 Uani . .
C208 C 0.1519(12) -0.6360(7) -0.3080(7) 0.0324 1.0000 Uani . .
O209 O 0.0982(10) -0.6311(6) -0.3746(5) 0.0475 1.0000 Uani . .
C210 C 0.1551(15) -0.5328(9) -0.2771(9) 0.0530 1.0000 Uani . .
O211 O 0.1111(11) -0.5131(6) -0.3323(6) 0.0521 1.0000 Uani . .
C221 C -0.191(2) -0.6699(9) -0.7544(9) 0.0674 1.0000 Uani . .
O222 O -0.1101(11) -0.6814(5) -0.6919(6) 0.0503 1.0000 Uani . .
C223 C -0.0710(14) -0.7376(7) -0.6830(8) 0.0414 1.0000 Uani . .
C224 C -0.0803(14) -0.7813(9) -0.7290(7) 0.0473 1.0000 Uani . .
C225 C -0.0435(17) -0.8355(9) -0.7115(11) 0.0618 1.0000 Uani . .
C226 C 0.0023(17) -0.8486(6) -0.6453(9) 0.0473 1.0000 Uani . .
C227 C 0.0150(13) -0.8048(6) -0.5957(8) 0.0354 1.0000 Uani . .
C228 C -0.0201(11) -0.7501(5) -0.6169(7) 0.0261 1.0000 Uani . .
O229 O -0.0014(11) -0.7059(5) -0.5715(6) 0.0441 1.0000 Uani . .
C230 C 0.0676(19) -0.8202(10) -0.5292(9) 0.0594 1.0000 Uani . .
O231 O 0.0785(17) -0.7942(6) -0.4789(8) 0.0739 1.0000 Uani . .
C241 C 0.232(2) -0.4230(9) -0.4251(10) 0.0649 1.0000 Uani . .
O242 O 0.1400(12) -0.4556(5) -0.4703(5) 0.0485 1.0000 Uani . .
C243 C 0.1124(13) -0.4358(6) -0.5361(7) 0.0344 1.0000 Uani . .
C244 C 0.1385(18) -0.3848(7) -0.5594(10) 0.0499 1.0000 Uani . .
C245 C 0.104(2) -0.3716(7) -0.6269(10) 0.0561 1.0000 Uani . .
C246 C 0.0368(18) -0.4066(7) -0.6701(9) 0.0521 1.0000 Uani . .
C247 C 0.0057(13) -0.4604(6) -0.6466(7) 0.0374 1.0000 Uani . .
C248 C 0.0375(15) -0.4768(6) -0.5764(8) 0.0367 1.0000 Uani . .
O249 O 0.0120(8) -0.5231(5) -0.5529(5) 0.0353 1.0000 Uani . .
C250 C -0.0553(14) -0.4991(7) -0.6994(8) 0.0410 1.0000 Uani . .
O251 O -0.0726(10) -0.5488(5) -0.6924(5) 0.0405 1.0000 Uani . .
N261 N -0.1629(13) -0.5045(6) -0.4146(7) 0.0444 1.0000 Uani . .
O262 O -0.1276(11) -0.5520(6) -0.3894(6) 0.0470 1.0000 Uani . .
O263 O -0.0955(11) -0.4796(5) -0.4473(6) 0.0468 1.0000 Uani . .
O264 O -0.2596(12) -0.4849(6) -0.4077(7) 0.0622 1.0000 Uani . .
N271 N 0.1970(11) -0.6036(5) -0.6672(5) 0.0314 1.0000 Uani . .
O272 O 0.1240(10) -0.6459(5) -0.6712(6) 0.0435 1.0000 Uani . .
O273 O 0.1831(10) -0.5649(4) -0.6288(5) 0.0410 1.0000 Uani . .
O274 O 0.2777(10) -0.6023(6) -0.6984(7) 0.0548 1.0000 Uani . .
N281 N -0.1672(12) -0.7170(5) -0.4198(6) 0.1000 1.0000 Uani D U
O282 O -0.1414(16) -0.7393(5) -0.4683(8) 0.1000 1.0000 Uani D U
O283 O -0.0917(16) -0.6923(5) -0.3817(8) 0.1000 1.0000 Uani D U
O284 O -0.2781(15) -0.7208(5) -0.4091(8) 0.1000 1.0000 Uani D U
O291 O 0.2791(14) -0.7156(7) -0.4456(10) 0.0775 1.0000 Uani . U
O301 O -0.0636(8) -0.6199(4) -0.4955(5) 0.0311 1.0000 Uani . U
O302 O 0.1416(7) -0.6201(4) -0.5082(4) 0.0266 1.0000 Uani . .
O311 O -0.2275(9) -0.5992(4) -0.6220(5) 0.0347 1.0000 Uani . .
C312 C -0.3152(13) -0.5842(6) -0.5956(7) 0.0344 1.0000 Uani . .
O313 O -0.3155(9) -0.5900(5) -0.5333(5) 0.0410 1.0000 Uani . .
C314 C -0.4264(11) -0.5587(7) -0.6390(7) 0.0387 1.0000 Uani . .
C315 C -0.3922(17) -0.5102(9) -0.6852(9) 0.0545 1.0000 Uani . .
C316 C -0.503(2) -0.4880(11) -0.7311(10) 0.0704 1.0000 Uani . .
C317 C -0.3229(15) -0.4656(8) -0.6428(12) 0.0580 1.0000 Uani . .
N318 N -0.5113(12) -0.5395(7) -0.5966(8) 0.0509 1.0000 Uani . .
O321 O -0.6184(10) -0.5499(8) -0.4813(6) 0.0698 1.0000 Uani . U
C322 C -0.6263(14) -0.5597(11) -0.4217(9) 0.0624 1.0000 Uani . U
O323 O -0.7177(10) -0.5513(6) -0.4012(6) 0.0538 1.0000 Uani . .
C324 C -0.5228(13) -0.5923(8) -0.3797(8) 0.0440 1.0000 Uani . .
C325 C -0.4918(18) -0.5668(11) -0.3070(9) 0.0637 1.0000 Uani . .
C326 C -0.4751(18) -0.5041(9) -0.3074(11) 0.0631 1.0000 Uani . .
C327 C -0.387(2) -0.5977(11) -0.2655(11) 0.0734 1.0000 Uani . .
N328 N -0.4204(13) -0.5942(10) -0.4113(8) 0.0743 1.0000 Uani . U
O331 O -0.5534(15) -0.6755(11) -0.5587(9) 0.1047 1.0000 Uani . U
H11 H -0.2139 -0.1341 -0.0563 0.0640 1.0000 Uiso R .
H13 H -0.2313 -0.1217 0.0169 0.0642 1.0000 Uiso R .
H12 H -0.1261 -0.0922 -0.0102 0.0639 1.0000 Uiso R .
H41 H -0.0207 -0.0815 0.0936 0.0599 1.0000 Uiso R .
H51 H 0.0830 -0.0874 0.2076 0.0660 1.0000 Uiso R .
H61 H 0.1280 -0.1702 0.2582 0.0631 1.0000 Uiso R .
H101 H 0.1099 -0.2658 0.2632 0.0563 1.0000 Uiso R .
H212 H -0.1028 -0.4949 -0.2021 0.1070 1.0000 Uiso R .
H211 H -0.2235 -0.4861 -0.2584 0.1070 1.0000 Uiso R .
H213 H -0.1015 -0.4546 -0.2641 0.1070 1.0000 Uiso R .
H241 H -0.2871 -0.4043 -0.3281 0.0601 1.0000 Uiso R .
H251 H -0.3249 -0.3151 -0.3811 0.0531 1.0000 Uiso R .
H261 H -0.2888 -0.2354 -0.3188 0.0561 1.0000 Uiso R .
H301 H -0.2133 -0.1848 -0.2251 0.0472 1.0000 Uiso R .
H413 H 0.2368 -0.4181 0.2134 0.1190 1.0000 Uiso R .
H411 H 0.1723 -0.4666 0.2449 0.1190 1.0000 Uiso R .
H412 H 0.2517 -0.4807 0.1926 0.1190 1.0000 Uiso R .
H451 H -0.0120 -0.6380 0.1459 0.1040 1.0000 Uiso R .
H461 H -0.1512 -0.6260 0.0472 0.0980 1.0000 Uiso R .
H1141 H -0.5781 -0.4338 -0.1331 0.0420 1.0000 Uiso R .
H1151 H -0.4691 -0.3926 -0.2049 0.0530 1.0000 Uiso R .
H1161 H -0.4861 -0.3024 -0.2361 0.0860 1.0000 Uiso R .
H1163 H -0.5866 -0.2901 -0.1947 0.0860 1.0000 Uiso R .
H1162 H -0.4505 -0.3012 -0.1573 0.0860 1.0000 Uiso R .
H1172 H -0.6383 -0.3834 -0.2922 0.0950 1.0000 Uiso R .
H1171 H -0.6687 -0.4303 -0.2441 0.0950 1.0000 Uiso R .
H1173 H -0.7223 -0.3697 -0.2420 0.0951 1.0000 Uiso R .
H1241 H -0.5790 -0.3613 0.1662 0.0620 1.0000 Uiso R .
H1251 H -0.6784 -0.2794 0.1992 0.1101 1.0000 Uiso R .
H1262 H -0.5949 -0.1894 0.1482 0.1391 1.0000 Uiso R .
H1261 H -0.7229 -0.2140 0.1157 0.1390 1.0000 Uiso R .
H1263 H -0.6093 -0.2294 0.0863 0.1390 1.0000 Uiso R .
H1272 H -0.4962 -0.2410 0.2600 0.1180 1.0000 Uiso R .
H1273 H -0.4786 -0.3062 0.2537 0.1179 1.0000 Uiso R .
H1271 H -0.4244 -0.2650 0.2077 0.1180 1.0000 Uiso R .
H2011 H 0.1265 -0.8104 -0.3563 0.1080 1.0000 Uiso R .
H2012 H 0.2519 -0.7890 -0.3140 0.1080 1.0000 Uiso R .
H2013 H 0.1397 -0.7966 -0.2797 0.1080 1.0000 Uiso R .
H2041 H 0.2402 -0.7392 -0.2038 0.0621 1.0000 Uiso R .
H2051 H 0.3014 -0.6635 -0.1327 0.0671 1.0000 Uiso R .
H2061 H 0.2452 -0.5737 -0.1671 0.0610 1.0000 Uiso R .
H2101 H 0.1728 -0.5082 -0.2401 0.0622 1.0000 Uiso R .
H2212 H -0.2267 -0.6327 -0.7528 0.1000 1.0000 Uiso R .
H2213 H -0.1455 -0.6701 -0.7895 0.1000 1.0000 Uiso R .
H2211 H -0.2541 -0.6970 -0.7638 0.1000 1.0000 Uiso R .
H2241 H -0.1127 -0.7730 -0.7744 0.0551 1.0000 Uiso R .
H2251 H -0.0496 -0.8627 -0.7456 0.0751 1.0000 Uiso R .
H2261 H 0.0258 -0.8857 -0.6329 0.0581 1.0000 Uiso R .
H2301 H 0.1002 -0.8574 -0.5233 0.0711 1.0000 Uiso R .
H2411 H 0.2472 -0.4391 -0.3813 0.0951 1.0000 Uiso R .
H2413 H 0.3054 -0.4210 -0.4413 0.0950 1.0000 Uiso R .
H2412 H 0.1993 -0.3854 -0.4231 0.0950 1.0000 Uiso R .
H2441 H 0.1789 -0.3579 -0.5291 0.0641 1.0000 Uiso R .
H2451 H 0.1305 -0.3378 -0.6431 0.0640 1.0000 Uiso R .
H2461 H 0.0084 -0.3966 -0.7157 0.0629 1.0000 Uiso R .
H2501 H -0.0845 -0.4838 -0.7418 0.0510 1.0000 Uiso R .
H3141 H -0.4686 -0.5885 -0.6689 0.0480 1.0000 Uiso R .
H3151 H -0.3383 -0.5269 -0.7130 0.0630 1.0000 Uiso R .
H3161 H -0.4829 -0.4727 -0.7713 0.1040 1.0000 Uiso R .
H3163 H -0.5601 -0.5197 -0.7448 0.1040 1.0000 Uiso R .
H3162 H -0.5424 -0.4606 -0.7093 0.1040 1.0000 Uiso R .
H3172 H -0.3035 -0.4355 -0.6706 0.0851 1.0000 Uiso R .
H3171 H -0.2478 -0.4796 -0.6154 0.0850 1.0000 Uiso R .
H3173 H -0.3714 -0.4500 -0.6134 0.0851 1.0000 Uiso R .
H3241 H -0.5519 -0.6315 -0.3765 0.0540 1.0000 Uiso R .
H3251 H -0.5610 -0.5740 -0.2850 0.0740 1.0000 Uiso R .
H3262 H -0.4434 -0.4910 -0.2620 0.0921 1.0000 Uiso R .
H3261 H -0.5521 -0.4859 -0.3248 0.0920 1.0000 Uiso R .
H3263 H -0.4181 -0.4947 -0.3348 0.0921 1.0000 Uiso R .
H3272 H -0.3820 -0.5912 -0.2182 0.1061 1.0000 Uiso R .
H3273 H -0.3930 -0.6372 -0.2739 0.1060 1.0000 Uiso R .
H3271 H -0.3119 -0.5841 -0.2764 0.1060 1.0000 Uiso R .
H501 H -0.2325 -0.5767 -0.0475 0.0768 1.0000 Uiso R .
H1321 H -0.6542 -0.5174 0.0647 0.0691 1.0000 Uiso R .
H1322 H -0.7403 -0.4835 0.0090 0.0691 1.0000 Uiso R .
H1323 H -0.7159 -0.4629 0.0828 0.0691 1.0000 Uiso R .
H1313 H -0.5008 -0.4608 0.0596 0.0846 1.0000 Uiso R .
H1021 H 0.1046 -0.3518 -0.0181 0.0269 1.0000 Uiso R .
H1011 H -0.2584 -0.3451 0.0094 0.0267 1.0000 Uiso R .
H3011 H -0.1462 -0.6202 -0.4908 0.0374 1.0000 Uiso R .
H3021 H 0.2241 -0.6196 -0.5131 0.0322 1.0000 Uiso R .
H3311 H -0.6147 -0.6994 -0.5845 0.1221 1.0000 Uiso R .
H3312 H -0.4854 -0.7004 -0.5385 0.1221 1.0000 Uiso R .
H2911 H 0.2961 -0.7189 -0.4905 0.0922 1.0000 Uiso R .
H441 H 0.1077 -0.5587 0.1997 0.0976 1.0000 Uiso R .
H3281 H -0.3874 -0.6318 -0.4073 0.0879 1.0000 Uiso . .
H3282 H -0.3589 -0.5693 -0.3891 0.0879 1.0000 Uiso . .
H3181 H -0.5928 -0.5492 -0.6178 0.0625 1.0000 Uiso . .
H3182 H -0.5062 -0.4995 -0.5919 0.0625 1.0000 Uiso . .
H1181 H -0.7106 -0.3865 -0.1022 0.0408 1.0000 Uiso . .
H1182 H -0.6531 -0.3294 -0.1150 0.0408 1.0000 Uiso . .
H1281 H -0.4331 -0.3403 0.1143 0.0673 1.0000 Uiso . .
H1282 H -0.4906 -0.2830 0.0884 0.0673 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 84.3(4) yes
O123 1_655 Dy1 O11 70.5(4) yes
O9 . Dy1 O11 75.2(4) yes
O123 1_655 Dy1 O42 71.1(5) yes
O9 . Dy1 O42 152.5(5) yes
O11 . Dy1 O42 85.0(5) yes
O123 1_655 Dy1 O49 108.6(5) yes
O9 . Dy1 O49 140.5(3) yes
O11 . Dy1 O49 144.2(4) yes
O42 . Dy1 O49 62.4(5) yes
O123 1_655 Dy1 O62 128.6(4) yes
O9 . Dy1 O62 126.8(3) yes
O11 . Dy1 O62 79.1(4) yes
O42 . Dy1 O62 65.8(4) yes
O49 . Dy1 O62 74.4(4) yes
O123 1_655 Dy1 O63 141.3(4) yes
O9 . Dy1 O63 78.0(3) yes
O11 . Dy1 O63 71.9(4) yes
O42 . Dy1 O63 114.0(4) yes
O49 . Dy1 O63 106.9(4) yes
O123 1_655 Dy1 O101 134.0(3) yes
O9 . Dy1 O101 72.8(3) yes
O11 . Dy1 O101 135.8(4) yes
O42 . Dy1 O101 133.6(5) yes
O49 . Dy1 O101 71.7(3) yes
O123 1_655 Dy1 O102 76.0(3) yes
O9 . Dy1 O102 75.7(3) yes
O11 . Dy1 O102 137.3(4) yes
O42 . Dy1 O102 108.6(4) yes
O49 . Dy1 O102 71.8(3) yes
O62 . Dy1 O63 49.8(3) yes
O62 . Dy1 O101 96.5(3) yes
O63 . Dy1 O101 72.2(3) yes
O62 . Dy1 O102 143.6(4) yes
O63 . Dy1 O102 130.4(3) yes
O101 . Dy1 O102 60.1(3) yes
O22 . Dy2 O29 64.9(3) yes
O22 . Dy2 O49 154.8(4) yes
O29 . Dy2 O49 140.2(4) yes
O22 . Dy2 O51 83.5(5) yes
O29 . Dy2 O51 141.3(5) yes
O49 . Dy2 O51 74.1(5) yes
O22 . Dy2 O72 83.7(4) yes
O29 . Dy2 O72 124.9(3) yes
O49 . Dy2 O72 77.7(4) yes
O51 . Dy2 O72 69.1(4) yes
O22 . Dy2 O73 68.3(4) yes
O29 . Dy2 O73 77.6(3) yes
O49 . Dy2 O73 109.4(4) yes
O51 . Dy2 O73 112.1(4) yes
O72 . Dy2 O73 48.2(3) yes
O22 . Dy2 O101 131.8(3) yes
O29 . Dy2 O101 73.4(3) yes
O49 . Dy2 O101 71.1(3) yes
O51 . Dy2 O101 119.6(4) yes
O72 . Dy2 O101 142.4(3) yes
O22 . Dy2 O102 125.4(3) yes
O29 . Dy2 O102 74.8(3) yes
O49 . Dy2 O102 72.3(3) yes
O51 . Dy2 O102 143.9(5) yes
O72 . Dy2 O102 91.2(3) yes
O22 . Dy2 O111 73.2(4) yes
O29 . Dy2 O111 80.0(4) yes
O49 . Dy2 O111 108.4(4) yes
O51 . Dy2 O111 69.4(5) yes
O72 . Dy2 O111 134.2(4) yes
O73 . Dy2 O101 125.3(3) yes
O73 . Dy2 O102 68.3(3) yes
O101 . Dy2 O102 59.9(3) yes
O73 . Dy2 O111 140.9(4) yes
O101 . Dy2 O111 76.9(3) yes
O102 . Dy2 O111 134.4(3) yes
O2 . Dy3 O9 64.1(3) yes
O2 . Dy3 O29 152.4(3) yes
O9 . Dy3 O29 141.0(3) yes
O2 . Dy3 O31 79.0(4) yes
O9 . Dy3 O31 143.0(4) yes
O29 . Dy3 O31 75.4(3) yes
O2 . Dy3 O82 69.5(3) yes
O9 . Dy3 O82 74.4(3) yes
O29 . Dy3 O82 121.0(3) yes
O31 . Dy3 O82 91.9(3) yes
O2 . Dy3 O83 107.2(4) yes
O9 . Dy3 O83 119.3(4) yes
O29 . Dy3 O83 72.8(4) yes
O31 . Dy3 O83 68.9(4) yes
O82 . Dy3 O83 49.4(4) yes
O2 . Dy3 O92 76.7(4) yes
O9 . Dy3 O92 101.9(4) yes
O29 . Dy3 O92 84.8(4) yes
O31 . Dy3 O92 69.3(4) yes
O82 . Dy3 O92 144.0(4) yes
O2 . Dy3 O101 121.2(3) yes
O9 . Dy3 O101 71.2(3) yes
O29 . Dy3 O101 73.1(3) yes
O31 . Dy3 O101 135.6(3) yes
O82 . Dy3 O101 131.3(3) yes
O2 . Dy3 O102 133.3(3) yes
O9 . Dy3 O102 74.7(3) yes
O29 . Dy3 O102 73.9(3) yes
O31 . Dy3 O102 137.5(3) yes
O82 . Dy3 O102 79.5(3) yes
O83 . Dy3 O92 136.2(4) yes
O83 . Dy3 O101 127.7(4) yes
O92 . Dy3 O101 77.3(3) yes
O83 . Dy3 O102 74.3(4) yes
O92 . Dy3 O102 135.0(3) yes
O101 . Dy3 O102 58.8(3) yes
O323 1_655 Dy11 O209 77.7(4) yes
O323 1_655 Dy11 O211 71.9(4) yes
O209 . Dy11 O211 77.4(5) yes
O323 1_655 Dy11 O242 75.0(5) yes
O209 . Dy11 O242 150.1(4) yes
O211 . Dy11 O242 82.6(4) yes
O323 1_655 Dy11 O249 113.4(4) yes
O209 . Dy11 O249 141.2(4) yes
O211 . Dy11 O249 141.1(5) yes
O242 . Dy11 O249 63.5(4) yes
O323 1_655 Dy11 O262 136.8(4) yes
O209 . Dy11 O262 77.0(4) yes
O211 . Dy11 O262 68.7(4) yes
O242 . Dy11 O262 115.8(4) yes
O249 . Dy11 O262 108.2(3) yes
O323 1_655 Dy11 O263 135.2(5) yes
O209 . Dy11 O263 126.1(4) yes
O211 . Dy11 O263 77.3(4) yes
O242 . Dy11 O263 69.3(4) yes
O249 . Dy11 O263 73.3(4) yes
O323 1_655 Dy11 O301 131.3(4) yes
O209 . Dy11 O301 71.9(4) yes
O211 . Dy11 O301 133.5(4) yes
O242 . Dy11 O301 136.9(3) yes
O249 . Dy11 O301 73.9(3) yes
O323 1_655 Dy11 O302 75.8(4) yes
O209 . Dy11 O302 75.1(4) yes
O211 . Dy11 O302 141.2(4) yes
O242 . Dy11 O302 109.4(3) yes
O249 . Dy11 O302 72.4(4) yes
O262 . Dy11 O263 49.5(4) yes
O262 . Dy11 O301 71.0(4) yes
O263 . Dy11 O301 93.5(4) yes
O262 . Dy11 O302 129.1(3) yes
O263 . Dy11 O302 141.4(3) yes
O301 . Dy11 O302 60.2(3) yes
O222 . Dy12 O229 63.7(4) yes
O222 . Dy12 O249 155.1(4) yes
O229 . Dy12 O249 139.6(4) yes
O222 . Dy12 O251 81.6(4) yes
O229 . Dy12 O251 144.9(4) yes
O249 . Dy12 O251 75.5(4) yes
O222 . Dy12 O272 65.6(4) yes
O229 . Dy12 O272 79.2(4) yes
O249 . Dy12 O272 119.6(3) yes
O251 . Dy12 O272 81.9(4) yes
O222 . Dy12 O273 111.3(4) yes
O229 . Dy12 O273 115.9(4) yes
O249 . Dy12 O273 70.2(3) yes
O251 . Dy12 O273 70.6(4) yes
O272 . Dy12 O273 49.5(3) yes
O222 . Dy12 O301 118.6(4) yes
O229 . Dy12 O301 72.0(4) yes
O249 . Dy12 O301 73.4(3) yes
O251 . Dy12 O301 134.7(4) yes
O272 . Dy12 O301 142.6(4) yes
O222 . Dy12 O302 131.6(4) yes
O229 . Dy12 O302 72.2(4) yes
O249 . Dy12 O302 73.1(3) yes
O251 . Dy12 O302 136.4(3) yes
O272 . Dy12 O302 88.1(4) yes
O222 . Dy12 O311 73.3(4) yes
O229 . Dy12 O311 100.9(4) yes
O249 . Dy12 O311 90.2(3) yes
O251 . Dy12 O311 72.2(4) yes
O272 . Dy12 O311 134.0(4) yes
O273 . Dy12 O301 125.7(3) yes
O273 . Dy12 O302 70.8(3) yes
O301 . Dy12 O302 60.9(3) yes
O273 . Dy12 O311 141.2(3) yes
O301 . Dy12 O311 75.9(3) yes
O302 . Dy12 O311 136.4(3) yes
O202 . Dy13 O209 61.8(4) yes
O202 . Dy13 O229 156.7(4) yes
O209 . Dy13 O229 141.2(4) yes
O202 . Dy13 O231 81.7(5) yes
O209 . Dy13 O231 143.4(5) yes
O229 . Dy13 O231 75.5(5) yes
O202 . Dy13 O282 91.3(5) yes
O209 . Dy13 O282 109.8(5) yes
O229 . Dy13 O282 77.3(5) yes
O231 . Dy13 O282 71.8(5) yes
O202 . Dy13 O283 61.3(5) yes
O209 . Dy13 O283 63.0(5) yes
O229 . Dy13 O283 119.7(5) yes
O231 . Dy13 O283 103.5(5) yes
O282 . Dy13 O283 47.9(5) yes
O202 . Dy13 O291 76.9(6) yes
O209 . Dy13 O291 92.7(5) yes
O229 . Dy13 O291 101.2(5) yes
O231 . Dy13 O291 75.0(6) yes
O282 . Dy13 O291 146.0(5) yes
O202 . Dy13 O301 125.6(4) yes
O209 . Dy13 O301 72.2(4) yes
O229 . Dy13 O301 72.3(4) yes
O231 . Dy13 O301 139.6(5) yes
O282 . Dy13 O301 77.9(3) yes
O202 . Dy13 O302 127.7(4) yes
O209 . Dy13 O302 76.6(4) yes
O229 . Dy13 O302 72.5(4) yes
O231 . Dy13 O302 130.0(5) yes
O282 . Dy13 O302 134.0(3) yes
O283 . Dy13 O291 137.7(6) yes
O283 . Dy13 O301 73.2(3) yes
O291 . Dy13 O301 134.7(4) yes
O283 . Dy13 O302 125.6(4) yes
O291 . Dy13 O302 74.8(5) yes
O301 . Dy13 O302 60.3(3) yes
O113 . Cu1 N118 83.7(4) yes
O113 . Cu1 O121 176.6(5) yes
N118 . Cu1 O121 96.1(5) yes
O113 . Cu1 N128 97.3(4) yes
N118 . Cu1 N128 162.2(7) yes
O121 . Cu1 N128 83.9(5) yes
O113 . Cu1 O131 88.3(5) yes
N118 . Cu1 O131 100.7(6) yes
O121 . Cu1 O131 88.5(5) yes
N128 . Cu1 O131 97.1(7) yes
O313 . Cu11 N318 83.8(5) yes
O313 . Cu11 O321 174.0(7) yes
N318 . Cu11 O321 95.2(6) yes
O313 . Cu11 N328 97.7(5) yes
N318 . Cu11 N328 169.0(9) yes
O321 . Cu11 N328 82.2(6) yes
O313 . Cu11 O331 88.9(6) yes
N318 . Cu11 O331 91.8(7) yes
O321 . Cu11 O331 97.0(7) yes
N328 . Cu11 O331 99.1(8) yes
Dy3 . O2 C1 126.0(9) yes
Dy3 . O2 C3 116.4(8) yes
C1 . O2 C3 115.5(12) yes
O2 . C3 C4 123.9(14) yes
O2 . C3 C8 113.6(12) yes
C4 . C3 C8 122.4(15) yes
C3 . C4 C5 116.3(18) yes
C3 . C4 H41 122.1 no
C5 . C4 H41 121.6 no
C4 . C5 C6 121.4(17) yes
C4 . C5 H51 120.1 no
C6 . C5 H51 118.5 no
C5 . C6 C7 122.2(15) yes
C5 . C6 H61 118.4 no
C7 . C6 H61 119.4 no
C6 . C7 C8 117.6(14) yes
C6 . C7 C10 118.1(15) yes
C8 . C7 C10 123.9(14) yes
C3 . C8 C7 120.0(13) yes
C3 . C8 O9 116.6(12) yes
C7 . C8 O9 123.4(13) yes
C8 . O9 Dy3 126.3(9) yes
C8 . O9 Dy1 134.2(8) yes
Dy3 . O9 Dy1 98.9(4) yes
C7 . C10 O11 131.0(18) yes
C7 . C10 H101 114.3 no
O11 . C10 H101 114.7 no
Dy1 . O11 C10 130.7(12) yes
O22 . C21 H212 110.1 no
O22 . C21 H211 110.6 no
H212 . C21 H211 111.7 no
O22 . C21 H213 107.8 no
H212 . C21 H213 108.4 no
H211 . C21 H213 108.3 no
Dy2 . O22 C21 124.0(11) yes
Dy2 . O22 C23 117.6(8) yes
C21 . O22 C23 116.0(14) yes
O22 . C23 C24 124.8(14) yes
O22 . C23 C28 112.4(12) yes
C24 . C23 C28 122.8(14) yes
C23 . C24 C25 117.7(15) yes
C23 . C24 H241 121.8 no
C25 . C24 H241 120.5 no
C24 . C25 C26 120.2(15) yes
C24 . C25 H251 120.5 no
C26 . C25 H251 119.4 no
C25 . C26 C27 120.0(16) yes
C25 . C26 H261 119.0 no
C27 . C26 H261 121.0 no
C26 . C27 C28 122.4(15) yes
C26 . C27 C30 112.6(13) yes
C28 . C27 C30 124.5(13) yes
C27 . C28 C23 116.9(13) yes
C27 . C28 O29 123.2(13) yes
C23 . C28 O29 119.4(14) yes
C28 . O29 Dy2 124.9(9) yes
C28 . O29 Dy3 135.5(9) yes
Dy2 . O29 Dy3 99.4(3) yes
C27 . C30 O31 122.9(14) yes
C27 . C30 H301 118.3 no
O31 . C30 H301 118.7 no
Dy3 . O31 C30 137.2(11) yes
O42 . C41 H413 110.3 no
O42 . C41 H411 110.8 no
H413 . C41 H411 107.2 no
O42 . C41 H412 111.3 no
H413 . C41 H412 107.8 no
H411 . C41 H412 109.2 no
Dy1 . O42 C41 131.0(16) yes
Dy1 . O42 C43 112.0(9) yes
C41 . O42 C43 116.9(17) yes
O42 . C43 C44 122.9(19) yes
O42 . C43 C48 115.7(15) yes
C44 . C43 C48 121(2) yes
C43 . C44 C45 116(2) yes
C43 . C44 H441 122.1 no
C45 . C44 H441 121.9 no
C44 . C45 C46 120.7(20) yes
C44 . C45 H451 119.7 no
C46 . C45 H451 119.5 no
C45 . C46 C47 122(2) yes
C45 . C46 H461 122.5 no
C47 . C46 H461 115.9 no
C46 . C47 C48 116.3(20) yes
C46 . C47 C50 118(2) yes
C48 . C47 C50 125.8(17) yes
C47 . C48 C43 123.4(15) yes
C47 . C48 O49 119.8(15) yes
C43 . C48 O49 116.7(16) yes
C48 . O49 Dy1 127.0(10) yes
C48 . O49 Dy2 133.3(10) yes
Dy1 . O49 Dy2 99.5(4) yes
C47 . C50 O51 128(2) yes
C47 . C50 H501 116.5 no
O51 . C50 H501 115.0 no
Dy2 . O51 C50 133.8(17) yes
O62 . N61 O63 116.7(10) yes
O62 . N61 O64 123.8(13) yes
O63 . N61 O64 119.5(12) yes
Dy1 . O62 N61 99.8(8) yes
Dy1 . O63 N61 93.7(7) yes
O72 . N71 O73 116.6(12) yes
O72 . N71 O74 122.6(14) yes
O73 . N71 O74 120.8(14) yes
Dy2 . O72 N71 103.6(9) yes
Dy2 . O73 N71 91.4(8) yes
O82 . N81 O83 112.5(10) yes
O82 . N81 O84 124.6(13) yes
O83 . N81 O84 123.0(13) yes
Dy3 . O82 N81 100.2(8) yes
Dy3 . O83 N81 97.6(8) yes
O92 . N91 O93 120.1(13) yes
O92 . N91 O94 115.6(14) yes
O93 . N91 O94 124.3(15) yes
Dy3 . O92 N91 126.9(9) yes
Dy3 . O101 Dy2 96.5(3) yes
Dy3 . O101 Dy1 97.9(3) yes
Dy2 . O101 Dy1 99.8(3) yes
Dy3 . O101 H1011 119.6 no
Dy2 . O101 H1011 119.2 no
Dy1 . O101 H1011 119.2 no
Dy3 . O102 Dy1 95.8(3) yes
Dy3 . O102 Dy2 96.1(3) yes
Dy1 . O102 Dy2 98.4(3) yes
Dy3 . O102 H1021 120.3 no
Dy1 . O102 H1021 120.3 no
Dy2 . O102 H1021 120.3 no
Dy2 . O111 C112 139.3(9) yes
O111 . C112 O113 124.7(13) yes
O111 . C112 C114 117.4(12) yes
O113 . C112 C114 117.7(12) yes
C112 . O113 Cu1 115.7(9) yes
C112 . C114 C115 109.2(12) yes
C112 . C114 N118 107.1(11) yes
C115 . C114 N118 117.5(14) yes
C112 . C114 H1141 107.9 no
C115 . C114 H1141 108.0 no
N118 . C114 H1141 106.7 no
C114 . C115 C116 114.2(13) yes
C114 . C115 C117 110.1(15) yes
C116 . C115 C117 112.5(16) yes
C114 . C115 H1151 107.1 no
C116 . C115 H1151 105.5 no
C117 . C115 H1151 106.9 no
C115 . C116 H1161 110.4 no
C115 . C116 H1163 109.8 no
H1161 . C116 H1163 108.0 no
C115 . C116 H1162 110.6 no
H1161 . C116 H1162 109.3 no
H1163 . C116 H1162 108.7 no
C115 . C117 H1172 110.0 no
C115 . C117 H1171 110.1 no
H1172 . C117 H1171 109.0 no
C115 . C117 H1173 109.6 no
H1172 . C117 H1173 108.6 no
H1171 . C117 H1173 109.5 no
C114 . N118 Cu1 112.6(9) yes
C114 . N118 H1181 108.8 no
Cu1 . N118 H1181 108.8 no
C114 . N118 H1182 108.6 no
Cu1 . N118 H1182 108.9 no
H1181 . N118 H1182 109.0 no
Cu1 . O121 C122 114.1(9) yes
O121 . C122 O123 125.4(14) yes
O121 . C122 C124 118.3(12) yes
O123 . C122 C124 116.2(14) yes
Dy1 1_455 O123 C122 143.0(10) yes
C122 . C124 C125 108.6(14) yes
C122 . C124 N128 109.0(12) yes
C125 . C124 N128 110.7(18) yes
C122 . C124 H1241 109.9 no
C125 . C124 H1241 109.3 no
N128 . C124 H1241 109.3 no
C124 . C125 C126 109.6(17) yes
C124 . C125 C127 107(2) yes
C126 . C125 C127 114(3) yes
C124 . C125 H1251 108.6 no
C126 . C125 H1251 108.1 no
C127 . C125 H1251 109.6 no
C125 . C126 H1262 112.6 no
C125 . C126 H1261 112.6 no
H1262 . C126 H1261 106.1 no
C125 . C126 H1263 112.5 no
H1262 . C126 H1263 106.4 no
H1261 . C126 H1263 106.0 no
C125 . C127 H1272 111.6 no
C125 . C127 H1273 109.0 no
H1272 . C127 H1273 107.4 no
C125 . C127 H1271 111.5 no
H1272 . C127 H1271 109.7 no
H1273 . C127 H1271 107.4 no
C124 . N128 Cu1 108.2(10) yes
C124 . N128 H1281 110.4 no
Cu1 . N128 H1281 110.2 no
C124 . N128 H1282 109.7 no
Cu1 . N128 H1282 109.8 no
H1281 . N128 H1282 108.6 no
Cu1 . O131 C132 130.4(12) yes
Cu1 . O131 H1313 109.6 no
C132 . O131 H1313 117.4 no
O131 . C132 H1321 110.5 no
O131 . C132 H1322 109.2 no
H1321 . C132 H1322 109.1 no
O131 . C132 H1323 110.1 no
H1321 . C132 H1323 109.1 no
H1322 . C132 H1323 108.7 no
O202 . C201 H2011 110.7 no
O202 . C201 H2012 109.3 no
H2011 . C201 H2012 107.7 no
O202 . C201 H2013 110.5 no
H2011 . C201 H2013 109.8 no
H2012 . C201 H2013 108.7 no
Dy13 . O202 C201 121.8(13) yes
Dy13 . O202 C203 119.3(10) yes
C201 . O202 C203 115.7(16) yes
O202 . C203 C204 127.9(17) yes
O202 . C203 C208 113.1(13) yes
C204 . C203 C208 119.0(16) yes
C203 . C204 C205 119.0(17) yes
C203 . C204 H2041 120.3 no
C205 . C204 H2041 120.7 no
C204 . C205 C206 120.9(14) yes
C204 . C205 H2051 119.2 no
C206 . C205 H2051 119.9 no
C205 . C206 C207 120.4(16) yes
C205 . C206 H2061 120.0 no
C207 . C206 H2061 119.6 no
C206 . C207 C208 118.8(15) yes
C206 . C207 C210 111.3(15) yes
C208 . C207 C210 129.6(15) yes
C203 . C208 C207 121.5(13) yes
C203 . C208 O209 113.8(13) yes
C207 . C208 O209 124.6(14) yes
C208 . O209 Dy11 128.8(10) yes
C208 . O209 Dy13 130.2(10) yes
Dy11 . O209 Dy13 98.7(4) yes
C207 . C210 O211 123.2(17) yes
C207 . C210 H2101 118.6 no
O211 . C210 H2101 118.2 no
Dy11 . O211 C210 133.4(13) yes
O222 . C221 H2212 109.5 no
O222 . C221 H2213 109.4 no
H2212 . C221 H2213 108.6 no
O222 . C221 H2211 110.7 no
H2212 . C221 H2211 108.9 no
H2213 . C221 H2211 109.8 no
Dy12 . O222 C221 127.3(11) yes
Dy12 . O222 C223 117.6(9) yes
C221 . O222 C223 114.8(14) yes
O222 . C223 C224 130.5(15) yes
O222 . C223 C228 112.5(14) yes
C224 . C223 C228 116.9(16) yes
C223 . C224 C225 123.5(15) yes
C223 . C224 H2241 117.6 no
C225 . C224 H2241 118.9 no
C224 . C225 C226 119.7(14) yes
C224 . C225 H2251 118.8 no
C226 . C225 H2251 121.5 no
C225 . C226 C227 119.2(15) yes
C225 . C226 H2261 120.0 no
C227 . C226 H2261 120.8 no
C226 . C227 C228 118.5(14) yes
C226 . C227 C230 116.6(16) yes
C228 . C227 C230 124.9(15) yes
C227 . C228 C223 122.2(13) yes
C227 . C228 O229 120.4(13) yes
C223 . C228 O229 117.4(13) yes
C228 . O229 Dy12 124.1(9) yes
C228 . O229 Dy13 135.5(10) yes
Dy12 . O229 Dy13 100.2(4) yes
C227 . C230 O231 130(2) yes
C227 . C230 H2301 115.7 no
O231 . C230 H2301 114.1 no
Dy13 . O231 C230 132.2(15) yes
O242 . C241 H2411 110.1 no
O242 . C241 H2413 110.8 no
H2411 . C241 H2413 110.1 no
O242 . C241 H2412 107.5 no
H2411 . C241 H2412 109.1 no
H2413 . C241 H2412 109.1 no
C241 . O242 Dy11 123.4(11) yes
C241 . O242 C243 114.4(13) yes
Dy11 . O242 C243 120.9(8) yes
O242 . C243 C244 128.3(14) yes
O242 . C243 C248 107.7(13) yes
C244 . C243 C248 123.7(15) yes
C243 . C244 C245 121.0(16) yes
C243 . C244 H2441 119.3 no
C245 . C244 H2441 119.7 no
C244 . C245 C246 121.2(15) yes
C244 . C245 H2451 119.9 no
C246 . C245 H2451 118.8 no
C245 . C246 C247 118.9(15) yes
C245 . C246 H2461 121.3 no
C247 . C246 H2461 119.8 no
C246 . C247 C248 122.8(14) yes
C246 . C247 C250 115.0(14) yes
C248 . C247 C250 122.1(14) yes
C247 . C248 C243 112.0(12) yes
C247 . C248 O249 125.6(14) yes
C243 . C248 O249 122.2(15) yes
Dy12 . O249 C248 130.6(9) yes
Dy12 . O249 Dy11 98.7(4) yes
C248 . O249 Dy11 125.5(10) yes
C247 . C250 O251 125.9(14) yes
C247 . C250 H2501 116.9 no
O251 . C250 H2501 117.3 no
Dy12 . O251 C250 133.9(10) yes
O262 . N261 O263 117.6(13) yes
O262 . N261 O264 120.2(15) yes
O263 . N261 O264 122.1(16) yes
Dy11 . O262 N261 92.3(8) yes
Dy11 . O263 N261 100.5(10) yes
O272 . N271 O273 117.1(11) yes
O272 . N271 O274 121.5(12) yes
O273 . N271 O274 121.4(13) yes
Dy12 . O272 N271 100.6(8) yes
Dy12 . O273 N271 92.5(8) yes
Dy13 . O282 N281 97.8(8) yes
Dy13 . O283 N281 93.9(8) yes
Dy13 . O291 H2911 107.9 no
Dy13 . O301 Dy12 97.2(4) yes
Dy13 . O301 Dy11 96.4(3) yes
Dy12 . O301 Dy11 97.5(3) yes
Dy13 . O301 H3011 120.2 no
Dy12 . O301 H3011 120.3 no
Dy11 . O301 H3011 119.8 no
Dy11 . O302 Dy13 95.5(3) yes
Dy11 . O302 Dy12 96.6(3) yes
Dy13 . O302 Dy12 97.9(3) yes
Dy11 . O302 H3021 120.3 no
Dy13 . O302 H3021 120.5 no
Dy12 . O302 H3021 120.3 no
Dy12 . O311 C312 144.4(9) yes
O311 . C312 O313 123.9(13) yes
O311 . C312 C314 119.3(12) yes
O313 . C312 C314 116.8(13) yes
C312 . O313 Cu11 115.4(9) yes
C312 . C314 C315 111.7(11) yes
C312 . C314 N318 109.8(12) yes
C315 . C314 N318 112.8(14) yes
C312 . C314 H3141 107.5 no
C315 . C314 H3141 107.5 no
N318 . C314 H3141 107.2 no
C314 . C315 C316 111.1(15) yes
C314 . C315 C317 109.8(15) yes
C316 . C315 C317 112.1(18) yes
C314 . C315 H3151 107.6 no
C316 . C315 H3151 108.0 no
C317 . C315 H3151 108.0 no
C315 . C316 H3161 111.1 no
C315 . C316 H3163 108.2 no
H3161 . C316 H3163 107.4 no
C315 . C316 H3162 111.2 no
H3161 . C316 H3162 110.7 no
H3163 . C316 H3162 108.0 no
C315 . C317 H3172 110.2 no
C315 . C317 H3171 112.0 no
H3172 . C317 H3171 108.5 no
C315 . C317 H3173 109.9 no
H3172 . C317 H3173 108.0 no
H3171 . C317 H3173 108.2 no
C314 . N318 Cu11 110.7(10) yes
C314 . N318 H3181 109.6 no
Cu11 . N318 H3181 109.5 no
C314 . N318 H3182 109.3 no
Cu11 . N318 H3182 109.2 no
H3181 . N318 H3182 108.5 no
Cu11 . O321 C322 117.4(12) yes
O321 . C322 O323 123.0(16) yes
O321 . C322 C324 116.1(15) yes
O323 . C322 C324 120.1(16) yes
Dy11 1_455 O323 C322 138.9(11) yes
C322 . C324 C325 109.1(15) yes
C322 . C324 N328 111.0(15) yes
C325 . C324 N328 113.5(14) yes
C322 . C324 H3241 107.3 no
C325 . C324 H3241 108.1 no
N328 . C324 H3241 107.7 no
C324 . C325 C326 112.4(17) yes
C324 . C325 C327 109.5(17) yes
C326 . C325 C327 114.2(19) yes
C324 . C325 H3251 108.8 no
C326 . C325 H3251 106.6 no
C327 . C325 H3251 104.9 no
C325 . C326 H3262 109.4 no
C325 . C326 H3261 110.2 no
H3262 . C326 H3261 109.0 no
C325 . C326 H3263 109.4 no
H3262 . C326 H3263 109.1 no
H3261 . C326 H3263 109.7 no
C325 . C327 H3272 111.0 no
C325 . C327 H3273 111.6 no
H3272 . C327 H3273 108.8 no
C325 . C327 H3271 108.9 no
H3272 . C327 H3271 107.9 no
H3273 . C327 H3271 108.5 no
C324 . N328 Cu11 110.8(10) yes
C324 . N328 H3281 108.7 no
Cu11 . N328 H3281 109.3 no
C324 . N328 H3282 109.6 no
Cu11 . N328 H3282 110.1 no
H3281 . N328 H3282 108.2 no
Cu11 . O331 H3311 152.4 no
Cu11 . O331 H3312 101.8 no
H3311 . O331 H3312 105.8 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 2.326(10) yes
Dy1 O9 . 2.296(10) yes
Dy1 O11 . 2.381(12) yes
Dy1 O42 . 2.606(13) yes
Dy1 O49 . 2.321(11) yes
Dy1 O62 . 2.483(10) yes
Dy1 O63 . 2.594(10) yes
Dy1 O101 . 2.297(8) yes
Dy1 O102 . 2.351(8) yes
Dy2 O22 . 2.527(12) yes
Dy2 O29 . 2.300(10) yes
Dy2 O49 . 2.319(11) yes
Dy2 O51 . 2.416(12) yes
Dy2 O72 . 2.455(11) yes
Dy2 O73 . 2.718(11) yes
Dy2 O101 . 2.335(8) yes
Dy2 O102 . 2.327(9) yes
Dy2 O111 . 2.335(9) yes
Dy3 O2 . 2.542(12) yes
Dy3 O9 . 2.324(9) yes
Dy3 O29 . 2.293(10) yes
Dy3 O31 . 2.332(10) yes
Dy3 O82 . 2.461(9) yes
Dy3 O83 . 2.495(12) yes
Dy3 O92 . 2.410(11) yes
Dy3 O101 . 2.359(9) yes
Dy3 O102 . 2.379(8) yes
Dy11 O323 1_655 2.353(11) yes
Dy11 O209 . 2.338(12) yes
Dy11 O211 . 2.355(11) yes
Dy11 O242 . 2.505(12) yes
Dy11 O249 . 2.316(9) yes
Dy11 O262 . 2.659(11) yes
Dy11 O263 . 2.496(11) yes
Dy11 O301 . 2.341(10) yes
Dy11 O302 . 2.387(10) yes
Dy12 O222 . 2.524(12) yes
Dy12 O229 . 2.325(12) yes
Dy12 O249 . 2.332(12) yes
Dy12 O251 . 2.351(11) yes
Dy12 O272 . 2.473(10) yes
Dy12 O273 . 2.671(11) yes
Dy12 O301 . 2.349(9) yes
Dy12 O302 . 2.334(8) yes
Dy12 O311 . 2.325(10) yes
Dy13 O202 . 2.565(13) yes
Dy13 O209 . 2.291(13) yes
Dy13 O229 . 2.287(11) yes
Dy13 O231 . 2.357(16) yes
Dy13 O282 . 2.493(18) yes
Dy13 O283 . 2.589(19) yes
Dy13 O291 . 2.401(15) yes
Dy13 O301 . 2.368(10) yes
Dy13 O302 . 2.356(9) yes
Cu1 O113 . 1.934(9) yes
Cu1 N118 . 1.974(12) yes
Cu1 O121 . 1.932(10) yes
Cu1 N128 . 2.022(15) yes
Cu1 O131 . 2.322(14) yes
Cu11 O313 . 1.948(11) yes
Cu11 N318 . 1.939(14) yes
Cu11 O321 . 1.948(13) yes
Cu11 N328 . 2.000(17) yes
Cu11 O331 . 2.71(2) yes
C1 O2 . 1.408(18) yes
C1 H11 . 0.965 no
C1 H13 . 0.964 no
C1 H12 . 0.959 no
O2 C3 . 1.435(18) yes
C3 C4 . 1.38(2) yes
C3 C8 . 1.41(2) yes
C4 C5 . 1.41(3) yes
C4 H41 . 0.944 no
C5 C6 . 1.34(3) yes
C5 H51 . 0.934 no
C6 C7 . 1.41(2) yes
C6 H61 . 0.937 no
C7 C8 . 1.367(18) yes
C7 C10 . 1.41(2) yes
C8 O9 . 1.352(17) yes
C10 O11 . 1.18(2) yes
C10 H101 . 0.947 no
C21 O22 . 1.43(2) yes
C21 H212 . 0.964 no
C21 H211 . 0.961 no
C21 H213 . 0.999 no
O22 C23 . 1.407(18) yes
C23 C24 . 1.41(2) yes
C23 C28 . 1.39(2) yes
C24 C25 . 1.44(3) yes
C24 H241 . 0.924 no
C25 C26 . 1.37(3) yes
C25 H251 . 0.930 no
C26 C27 . 1.39(2) yes
C26 H261 . 0.923 no
C27 C28 . 1.41(2) yes
C27 C30 . 1.49(2) yes
C28 O29 . 1.349(15) yes
C30 O31 . 1.255(17) yes
C30 H301 . 0.943 no
C41 O42 . 1.41(2) yes
C41 H413 . 0.986 no
C41 H411 . 0.967 no
C41 H412 . 0.955 no
O42 C43 . 1.49(3) yes
C43 C44 . 1.43(3) yes
C43 C48 . 1.29(2) yes
C44 C45 . 1.47(4) yes
C44 H441 . 0.950 no
C45 C46 . 1.30(4) yes
C45 H451 . 0.936 no
C46 C47 . 1.43(3) yes
C46 H461 . 0.968 no
C47 C48 . 1.42(3) yes
C47 C50 . 1.43(3) yes
C48 O49 . 1.383(16) yes
C50 O51 . 1.15(3) yes
C50 H501 . 0.979 no
N61 O62 . 1.246(15) yes
N61 O63 . 1.269(16) yes
N61 O64 . 1.210(15) yes
N71 O72 . 1.262(17) yes
N71 O73 . 1.236(17) yes
N71 O74 . 1.218(16) yes
N81 O82 . 1.233(15) yes
N81 O83 . 1.261(16) yes
N81 O84 . 1.205(14) yes
N91 O92 . 1.266(18) yes
N91 O93 . 1.197(18) yes
N91 O94 . 1.286(19) yes
O101 H1011 . 0.954 no
O102 H1021 . 0.954 no
O111 C112 . 1.238(18) yes
C112 O113 . 1.264(18) yes
C112 C114 . 1.574(19) yes
C114 C115 . 1.46(2) yes
C114 N118 . 1.448(18) yes
C114 H1141 . 0.988 no
C115 C116 . 1.51(3) yes
C115 C117 . 1.55(2) yes
C115 H1151 . 0.982 no
C116 H1161 . 0.965 no
C116 H1163 . 0.981 no
C116 H1162 . 0.962 no
C117 H1172 . 0.970 no
C117 H1171 . 0.960 no
C117 H1173 . 0.961 no
N118 H1181 . 0.954 no
N118 H1182 . 0.952 no
O121 C122 . 1.304(18) yes
C122 O123 . 1.224(18) yes
C122 C124 . 1.52(2) yes
C124 C125 . 1.54(3) yes
C124 N128 . 1.51(2) yes
C124 H1241 . 0.994 no
C125 C126 . 1.57(5) yes
C125 C127 . 1.50(3) yes
C125 H1251 . 0.984 no
C126 H1262 . 0.975 no
C126 H1261 . 0.982 no
C126 H1263 . 0.976 no
C127 H1272 . 0.967 no
C127 H1273 . 0.986 no
C127 H1271 . 0.958 no
N128 H1281 . 0.951 no
N128 H1282 . 0.960 no
O131 C132 . 1.41(2) yes
O131 H1313 . 0.957 no
C132 H1321 . 0.949 no
C132 H1322 . 0.955 no
C132 H1323 . 0.955 no
C201 O202 . 1.37(3) yes
C201 H2011 . 0.964 no
C201 H2012 . 0.983 no
C201 H2013 . 0.958 no
O202 C203 . 1.39(2) yes
C203 C204 . 1.38(2) yes
C203 C208 . 1.41(2) yes
C204 C205 . 1.38(3) yes
C204 H2041 . 0.945 no
C205 C206 . 1.36(3) yes
C205 H2051 . 0.936 no
C206 C207 . 1.40(2) yes
C206 H2061 . 0.938 no
C207 C208 . 1.34(2) yes
C207 C210 . 1.46(3) yes
C208 O209 . 1.368(17) yes
C210 O211 . 1.22(2) yes
C210 H2101 . 0.943 no
C221 O222 . 1.42(2) yes
C221 H2212 . 0.978 no
C221 H2213 . 0.959 no
C221 H2211 . 0.953 no
O222 C223 . 1.41(2) yes
C223 C224 . 1.39(2) yes
C223 C228 . 1.38(2) yes
C224 C225 . 1.38(3) yes
C224 H2241 . 0.942 no
C225 C226 . 1.37(3) yes
C225 H2251 . 0.944 no
C226 C227 . 1.44(2) yes
C226 H2261 . 0.942 no
C227 C228 . 1.40(2) yes
C227 C230 . 1.41(2) yes
C228 O229 . 1.387(16) yes
C230 O231 . 1.18(2) yes
C230 H2301 . 0.956 no
C241 O242 . 1.45(2) yes
C241 H2411 . 0.952 no
C241 H2413 . 0.957 no
C241 H2412 . 0.972 no
O242 C243 . 1.394(19) yes
C243 C244 . 1.36(2) yes
C243 C248 . 1.430(19) yes
C244 C245 . 1.38(3) yes
C244 H2441 . 0.937 no
C245 C246 . 1.32(3) yes
C245 H2451 . 0.944 no
C246 C247 . 1.44(2) yes
C246 H2461 . 0.947 no
C247 C248 . 1.45(2) yes
C247 C250 . 1.47(2) yes
C248 O249 . 1.260(17) yes
C250 O251 . 1.21(2) yes
C250 H2501 . 0.932 no
N261 O262 . 1.27(2) yes
N261 O263 . 1.258(18) yes
N261 O264 . 1.218(18) yes
N271 O272 . 1.291(16) yes
N271 O273 . 1.241(15) yes
N271 O274 . 1.213(16) yes
N281 O282 . 1.212(16) yes
N281 O283 . 1.179(15) yes
N281 O284 . 1.312(16) yes
O291 H2911 . 0.977 no
O301 H3011 . 0.953 no
O302 H3021 . 0.953 no
O311 C312 . 1.269(17) yes
C312 O313 . 1.279(17) yes
C312 C314 . 1.50(2) yes
C314 C315 . 1.59(2) yes
C314 N318 . 1.49(2) yes
C314 H3141 . 0.990 no
C315 C316 . 1.48(2) yes
C315 C317 . 1.48(3) yes
C315 H3151 . 0.996 no
C316 H3161 . 0.965 no
C316 H3163 . 0.994 no
C316 H3162 . 0.954 no
C317 H3172 . 0.967 no
C317 H3171 . 0.966 no
C317 H3173 . 0.965 no
N318 H3181 . 0.953 no
N318 H3182 . 0.959 no
O321 C322 . 1.26(2) yes
C322 O323 . 1.21(2) yes
C322 C324 . 1.50(2) yes
C324 C325 . 1.57(2) yes
C324 N328 . 1.43(2) yes
C324 H3241 . 0.997 no
C325 C326 . 1.51(3) yes
C325 C327 . 1.49(3) yes
C325 H3251 . 0.992 no
C326 H3262 . 0.969 no
C326 H3261 . 0.964 no
C326 H3263 . 0.962 no
C327 H3272 . 0.967 no
C327 H3273 . 0.955 no
C327 H3271 . 0.973 no
N328 H3281 . 0.964 no
N328 H3282 . 0.950 no
O331 H3311 . 0.960 no
O331 H3312 . 0.986 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
C4 H41 O72 2_555 158.5 0.94360 2.42 3.32(3) yes
C24 H241 O264 . 157.9 0.92388 2.57 3.45(3) yes
C30 H301 O274 2_554 174.1 0.94336 2.52 3.46(3) yes
C45 H451 O31 2_545 124.9 0.93568 2.59 3.22(3) yes
C46 H461 O82 2_545 131.9 0.96802 2.55 3.28(3) yes
C201 H2011 O231 . 129.8 0.96377 2.47 3.18(3) yes
C205 H2051 O93 2_545 137.9 0.9359 2.59 3.34(3) yes
C210 H2101 O74 . 159.6 0.94342 2.55 3.45(3) yes
C224 H2241 O83 2_544 144.0 0.9418 2.520 3.33(3) yes
C246 H2461 O11 1_554 138.3 0.9467 2.598 3.36(3) yes
C250 H2501 O62 1_554 162.6 0.93200 2.531 3.43(3) yes
C326 H3263 O264 . 171.7 0.9621 2.56 3.52(3) yes
C132 H1322 O74 1_455 149. 0.9547 2.58 3.44(3) yes
O102 H1021 O121 1_655 145.2 0.9538 1.889 2.727(13) yes
O101 H1011 O113 . 145.5 0.9541 1.894 2.734(12) yes
O301 H3011 O313 . 142.4 0.9529 2.045 2.859(14) yes
O302 H3021 O321 1_655 130.9 0.9533 2.412 3.12(3) yes
N328 H3281 O284 . 169.6 0.96 2.455 3.41(3) yes
N328 H3282 O264 . 140.7 0.950 2.367 3.16(3) yes
N318 H3181 O273 1_455 157.7 0.953 2.507 3.41(3) yes
N318 H3181 O274 1_455 148.0 0.953 2.323 3.17(3) yes
N118 H1181 N71 1_455 172.2 0.954 2.588 3.54(3) yes
N118 H1181 O73 1_455 158.7 0.954 2.406 3.31(3) yes
N118 H1181 O74 1_455 146.7 0.954 2.279 3.12(3) yes
N128 H1281 N61 . 173.6 0.951 2.585 3.53(3) yes
N128 H1281 O63 . 144.5 0.951 2.416 3.24(3) yes
N128 H1281 O64 . 157.4 0.951 2.267 3.17(3) yes
N128 H1282 O93 . 126.6 0.960 2.429 3.10(3) yes
