#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:36:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179253 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317348.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_4317348
loop_
_publ_author_name
'Mengyuan Li'
'Yanhua Lan'
'Ayuk M. Ako'
'Wolfgang Wernsdorfer'
'Christopher E. Anson'
'Gernot Buth'
'Annie K. Powell'
'Zheming Wang'
'Song Gao'
_publ_section_title
;
 A Family of 3d-4f Octa-Nuclear [MnIII4LnIII4] Wheels (Ln = Sm, Gd, Tb,
 Dy, Ho, Er, and Y): Synthesis, Structure, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11587
_journal_page_last               11594
_journal_paper_doi               10.1021/ic101754g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C68 H140 Dy4 Mn4 N4 O40'
_chemical_formula_weight         2523.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.373(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.9152(13)
_cell_length_b                   8.6807(3)
_cell_length_c                   33.5005(11)
_cell_measurement_reflns_used    10196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.43
_cell_volume                     9346.2(6)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            21843
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    3.763
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            pinkish-brown
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5040
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9823
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0307P)²+4.3212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                8175
_reflns_number_total             9823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101754g_si_001_4.cif
_cod_data_source_block           4Dy-CCDC-752001
_cod_original_cell_volume        9346.2(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4317348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.121503(5) 0.090121(19) 0.320033(6) 0.01457(5) Uani 1 1 d . . .
Dy2 Dy 0.016654(5) 0.321627(19) 0.379147(6) 0.01471(5) Uani 1 1 d . . .
Mn1 Mn 0.088188(16) 0.21252(6) 0.20684(2) 0.01391(11) Uani 1 1 d . . .
Mn2 Mn 0.110125(16) 0.20025(6) 0.41295(2) 0.01414(11) Uani 1 1 d . . .
N1 N 0.13935(9) 0.3758(3) 0.21805(11) 0.0161(6) Uani 1 1 d . . .
C1 C 0.11623(11) 0.5075(4) 0.18379(13) 0.0189(8) Uani 1 1 d . . .
H1A H 0.1298 0.5392 0.1682 0.023 Uiso 1 1 calc R . .
H1B H 0.1168 0.5963 0.2027 0.023 Uiso 1 1 calc R . .
C2 C 0.07156(11) 0.4615(4) 0.14397(14) 0.0187(8) Uani 1 1 d . . .
H2A H 0.0548 0.5543 0.1260 0.022 Uiso 1 1 calc R . .
H2B H 0.0705 0.3921 0.1198 0.022 Uiso 1 1 calc R . .
O1 O 0.05468(7) 0.3849(3) 0.16621(9) 0.0160(5) Uani 1 1 d . . .
C3 C 0.16147(11) 0.4217(4) 0.27071(13) 0.0185(8) Uani 1 1 d . . .
H3A H 0.1766 0.5196 0.2770 0.022 Uiso 1 1 calc R . .
H3B H 0.1819 0.3415 0.2927 0.022 Uiso 1 1 calc R . .
C4 C 0.12964(12) 0.4415(4) 0.28143(14) 0.0185(8) Uani 1 1 d . . .
H4A H 0.1440 0.4651 0.3170 0.022 Uiso 1 1 calc R . .
H4B H 0.1108 0.5284 0.2617 0.022 Uiso 1 1 calc R . .
O2 O 0.10616(7) 0.3032(3) 0.26891(9) 0.0161(5) Uani 1 1 d . . .
C5 C 0.16573(11) 0.2915(4) 0.20795(15) 0.0215(8) Uani 1 1 d . . .
H5A H 0.1486 0.2671 0.1721 0.026 Uiso 1 1 calc R . .
H5B H 0.1739 0.1924 0.2261 0.026 Uiso 1 1 calc R . .
C6 C 0.20521(12) 0.3722(5) 0.22160(15) 0.0238(9) Uani 1 1 d . . .
H6A H 0.1978 0.4727 0.2044 0.029 Uiso 1 1 calc R . .
H6B H 0.2237 0.3918 0.2577 0.029 Uiso 1 1 calc R . .
C7 C 0.22814(14) 0.2747(5) 0.20716(18) 0.0359(11) Uani 1 1 d . . .
H7A H 0.2109 0.2665 0.1706 0.043 Uiso 1 1 calc R . .
H7B H 0.2319 0.1695 0.2207 0.043 Uiso 1 1 calc R . .
C8 C 0.27076(15) 0.3402(6) 0.2260(2) 0.0482(14) Uani 1 1 d . . .
H8A H 0.2840 0.2729 0.2156 0.072 Uiso 1 1 calc R . .
H8B H 0.2883 0.3463 0.2623 0.072 Uiso 1 1 calc R . .
H8C H 0.2673 0.4435 0.2122 0.072 Uiso 1 1 calc R . .
N2 N 0.13629(9) 0.0349(4) 0.48069(11) 0.0197(7) Uani 1 1 d . . .
C9 C 0.15611(13) -0.0918(5) 0.47167(14) 0.0259(9) Uani 1 1 d . . .
H9A H 0.1385 -0.1851 0.4611 0.031 Uiso 1 1 calc R . .
H9B H 0.1835 -0.1163 0.5030 0.031 Uiso 1 1 calc R . .
C10 C 0.16204(13) -0.0506(5) 0.43302(15) 0.0299(10) Uani 1 1 d . . .
H10A H 0.1869 0.0157 0.4480 0.036 Uiso 1 1 calc R . .
H10B H 0.1670 -0.1457 0.4209 0.036 Uiso 1 1 calc R . .
O3 O 0.12688(7) 0.0280(3) 0.39223(9) 0.0156(5) Uani 1 1 d . . .
C11 C 0.09759(12) -0.0177(5) 0.47276(14) 0.0224(8) Uani 1 1 d . . .
H11A H 0.0893 0.0568 0.4878 0.027 Uiso 1 1 calc R . .
H11B H 0.1023 -0.1188 0.4890 0.027 Uiso 1 1 calc R . .
C12 C 0.06300(11) -0.0321(4) 0.41732(14) 0.0199(8) Uani 1 1 d . . .
H12A H 0.0699 -0.1150 0.4030 0.024 Uiso 1 1 calc R . .
H12B H 0.0365 -0.0590 0.4119 0.024 Uiso 1 1 calc R . .
O4 O 0.05864(7) 0.1101(3) 0.39370(9) 0.0168(5) Uani 1 1 d . . .
C13 C 0.16490(13) 0.1127(5) 0.52853(14) 0.0287(9) Uani 1 1 d . . .
H13A H 0.1507 0.2049 0.5292 0.034 Uiso 1 1 calc R . .
H13B H 0.1892 0.1491 0.5302 0.034 Uiso 1 1 calc R . .
C14 C 0.18071(15) 0.0186(6) 0.57452(16) 0.0385(11) Uani 1 1 d . . .
H14A H 0.1928 -0.0783 0.5728 0.046 Uiso 1 1 calc R . .
H14B H 0.1569 -0.0090 0.5750 0.046 Uiso 1 1 calc R . .
C15 C 0.21327(17) 0.1010(6) 0.62270(18) 0.0489(13) Uani 1 1 d . . .
H15A H 0.2282 0.0246 0.6498 0.059 Uiso 1 1 calc R . .
H15B H 0.2338 0.1507 0.6194 0.059 Uiso 1 1 calc R . .
C16 C 0.1943(2) 0.2205(8) 0.6358(2) 0.080(2) Uani 1 1 d . . .
H16A H 0.2163 0.2729 0.6664 0.120 Uiso 1 1 calc R . .
H16B H 0.1750 0.1711 0.6408 0.120 Uiso 1 1 calc R . .
H16C H 0.1793 0.2958 0.6089 0.120 Uiso 1 1 calc R . .
O5 O 0.02840(7) 0.1453(3) 0.18937(9) 0.0172(5) Uani 1 1 d . . .
C17 C 0.02215(11) 0.0734(4) 0.21739(13) 0.0161(7) Uani 1 1 d . . .
H17 H -0.0056 0.0429 0.2035 0.019 Uiso 1 1 calc R . .
O6 O 0.04935(8) 0.0392(3) 0.26158(9) 0.0188(5) Uani 1 1 d . . .
O7 O 0.08422(7) 0.2686(3) 0.33717(9) 0.0165(5) Uani 1 1 d . . .
C18 C 0.05026(11) 0.3410(4) 0.30741(13) 0.0157(7) Uani 1 1 d . . .
H18 H 0.0440 0.3708 0.2764 0.019 Uiso 1 1 calc R . .
O8 O 0.02465(7) 0.3758(3) 0.31551(9) 0.0172(5) Uani 1 1 d . . .
O9 O 0.11976(7) 0.0443(3) 0.24945(9) 0.0157(5) Uani 1 1 d . . .
C19 C 0.12265(12) -0.1013(4) 0.23220(14) 0.0223(8) Uani 1 1 d . . .
H19A H 0.0951 -0.1495 0.2118 0.033 Uiso 1 1 calc R . .
H19B H 0.1418 -0.1678 0.2606 0.033 Uiso 1 1 calc R . .
H19C H 0.1330 -0.0871 0.2123 0.033 Uiso 1 1 calc R . .
O10 O 0.08913(7) 0.3681(3) 0.42833(9) 0.0170(5) Uani 1 1 d . . .
C20 C 0.10963(12) 0.5131(4) 0.44589(15) 0.0223(8) Uani 1 1 d . . .
H20A H 0.1376 0.4980 0.4766 0.033 Uiso 1 1 calc R . .
H20B H 0.0937 0.5810 0.4524 0.033 Uiso 1 1 calc R . .
H20C H 0.1117 0.5602 0.4208 0.033 Uiso 1 1 calc R . .
O11 O 0.17092(8) 0.2661(3) 0.37980(9) 0.0189(5) Uani 1 1 d . . .
O12 O 0.16255(8) 0.3080(3) 0.43962(9) 0.0192(5) Uani 1 1 d . . .
C21 C 0.18129(11) 0.3253(4) 0.41920(14) 0.0195(8) Uani 1 1 d . . .
C22 C 0.21969(13) 0.4264(5) 0.44661(16) 0.0316(10) Uani 1 1 d . . .
H22A H 0.2445 0.3592 0.4654 0.038 Uiso 1 1 calc R . .
H22B H 0.2209 0.4835 0.4219 0.038 Uiso 1 1 calc R . .
C23 C 0.22201(15) 0.5397(6) 0.4817(2) 0.0523(15) Uani 1 1 d . . .
H23A H 0.2479 0.5986 0.4979 0.079 Uiso 1 1 calc R . .
H23B H 0.2214 0.4847 0.5068 0.079 Uiso 1 1 calc R . .
H23C H 0.1982 0.6101 0.4633 0.079 Uiso 1 1 calc R . .
O13 O -0.00926(8) 0.1421(3) 0.40745(9) 0.0216(6) Uani 1 1 d . . .
O14 O -0.07794(8) 0.1033(3) 0.35053(9) 0.0185(5) Uani 1 1 d . . .
C24 C -0.04319(12) 0.0846(4) 0.39352(14) 0.0185(8) Uani 1 1 d . . .
C25 C -0.04360(13) -0.0146(5) 0.43021(15) 0.0303(10) Uani 1 1 d . . .
H25A H -0.0355 0.0502 0.4590 0.036 Uiso 1 1 calc R . .
H25B H -0.0221 -0.0954 0.4424 0.036 Uiso 1 1 calc R . .
C26 C -0.08460(16) -0.0918(6) 0.41078(19) 0.0495(14) Uani 1 1 d . . .
H26A H -0.0817 -0.1529 0.4373 0.074 Uiso 1 1 calc R . .
H26B H -0.0926 -0.1594 0.3830 0.074 Uiso 1 1 calc R . .
H26C H -0.1061 -0.0132 0.3995 0.074 Uiso 1 1 calc R . .
O15 O 0.18638(8) -0.0213(3) 0.35569(10) 0.0234(6) Uani 1 1 d . . .
O16 O 0.18658(10) -0.2784(3) 0.35999(12) 0.0402(8) Uani 1 1 d . . .
C27 C 0.20411(13) -0.1518(5) 0.36823(15) 0.0283(9) Uani 1 1 d . . .
C28 C 0.24932(17) -0.1610(7) 0.3967(2) 0.0582(15) Uani 1 1 d . . .
H28A H 0.2564 -0.2352 0.3803 0.070 Uiso 1 1 calc R . .
H28B H 0.2607 -0.2020 0.4301 0.070 Uiso 1 1 calc R . .
C29 C 0.2705(2) -0.0071(9) 0.4025(3) 0.102(3) Uani 1 1 d . . .
H29A H 0.3006 -0.0226 0.4219 0.153 Uiso 1 1 calc R . .
H29B H 0.2644 0.0664 0.4196 0.153 Uiso 1 1 calc R . .
H29C H 0.2600 0.0333 0.3697 0.153 Uiso 1 1 calc R . .
O17 O 0.02850(8) 0.4286(3) 0.44934(10) 0.0222(6) Uani 1 1 d . . .
O18 O 0.02261(9) 0.6850(3) 0.44758(11) 0.0307(7) Uani 1 1 d . . .
C30 C 0.03294(12) 0.5577(5) 0.46978(15) 0.0240(9) Uani 1 1 d . . .
C31 C 0.05379(14) 0.5558(5) 0.52476(15) 0.0318(10) Uani 1 1 d . . .
H31A H 0.0464 0.4595 0.5337 0.038 Uiso 1 1 calc R . .
H31B H 0.0436 0.6436 0.5337 0.038 Uiso 1 1 calc R . .
C32 C 0.10055(17) 0.5662(10) 0.5537(2) 0.084(2) Uani 1 1 d . . .
H32A H 0.1133 0.5658 0.5893 0.126 Uiso 1 1 calc R . .
H32B H 0.1079 0.6617 0.5450 0.126 Uiso 1 1 calc R . .
H32C H 0.1108 0.4777 0.5456 0.126 Uiso 1 1 calc R . .
O19 O 0.11096(9) -0.1840(3) 0.31445(10) 0.0231(6) Uani 1 1 d D . .
H19 H 0.1353(10) -0.233(5) 0.3301(14) 0.028 Uiso 1 1 d D . .
C33 C 0.08308(14) -0.2715(5) 0.31901(16) 0.0295(10) Uani 1 1 d . . .
H33A H 0.0861 -0.3812 0.3149 0.044 Uiso 1 1 calc R . .
H33B H 0.0544 -0.2390 0.2934 0.044 Uiso 1 1 calc R . .
H33C H 0.0896 -0.2543 0.3519 0.044 Uiso 1 1 calc R . .
O20 O 0.01423(8) 0.5967(3) 0.36818(10) 0.0209(6) Uani 1 1 d D . .
H20 H 0.0149(13) 0.638(5) 0.3914(13) 0.025 Uiso 1 1 d D . .
C34 C -0.01183(12) 0.6835(4) 0.32366(15) 0.0255(9) Uani 1 1 d . . .
H34A H -0.0056 0.7935 0.3310 0.038 Uiso 1 1 calc R . .
H34B H -0.0411 0.6647 0.3098 0.038 Uiso 1 1 calc R . .
H34C H -0.0067 0.6520 0.2996 0.038 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Dy1 O2 115.65(9) . . ?
O15 Dy1 O11 73.55(9) . . ?
O2 Dy1 O11 80.41(8) . . ?
O15 Dy1 O9 78.84(8) . . ?
O2 Dy1 O9 63.92(8) . . ?
O11 Dy1 O9 118.27(8) . . ?
O15 Dy1 O3 88.95(8) . . ?
O2 Dy1 O3 139.05(8) . . ?
O11 Dy1 O3 75.86(8) . . ?
O9 Dy1 O3 156.90(8) . . ?
O15 Dy1 O6 141.60(9) . . ?
O2 Dy1 O6 83.14(8) . . ?
O11 Dy1 O6 144.73(8) . . ?
O9 Dy1 O6 80.89(8) . . ?
O3 Dy1 O6 97.55(8) . . ?
O15 Dy1 O19 73.65(9) . . ?
O2 Dy1 O19 140.08(9) . . ?
O11 Dy1 O19 136.69(9) . . ?
O9 Dy1 O19 81.69(8) . . ?
O3 Dy1 O19 76.05(9) . . ?
O6 Dy1 O19 71.39(9) . . ?
O15 Dy1 O7 142.40(9) . . ?
O2 Dy1 O7 74.89(8) . . ?
O11 Dy1 O7 73.04(8) . . ?
O9 Dy1 O7 133.11(8) . . ?
O3 Dy1 O7 66.53(8) . . ?
O6 Dy1 O7 72.63(8) . . ?
O19 Dy1 O7 122.92(8) . . ?
O17 Dy2 O4 114.64(9) . . ?
O17 Dy2 O13 74.29(9) . . ?
O4 Dy2 O13 80.08(8) . . ?
O17 Dy2 O1 90.14(9) . 2 ?
O4 Dy2 O1 139.37(8) . 2 ?
O13 Dy2 O1 76.33(8) . 2 ?
O17 Dy2 O10 78.12(9) . . ?
O4 Dy2 O10 63.82(8) . . ?
O13 Dy2 O10 118.67(9) . . ?
O1 Dy2 O10 156.60(8) 2 . ?
O17 Dy2 O8 141.21(9) . . ?
O4 Dy2 O8 83.20(8) . . ?
O13 Dy2 O8 144.46(9) . . ?
O1 Dy2 O8 97.38(8) 2 . ?
O10 Dy2 O8 80.33(8) . . ?
O17 Dy2 O20 73.82(9) . . ?
O4 Dy2 O20 140.39(8) . . ?
O13 Dy2 O20 136.80(9) . . ?
O1 Dy2 O20 75.38(8) 2 . ?
O10 Dy2 O20 81.89(9) . . ?
O8 Dy2 O20 71.48(8) . . ?
O17 Dy2 O5 143.59(8) . 2 ?
O4 Dy2 O5 74.95(8) . 2 ?
O13 Dy2 O5 73.10(8) . 2 ?
O1 Dy2 O5 66.79(8) 2 2 ?
O10 Dy2 O5 132.64(8) . 2 ?
O8 Dy2 O5 72.35(8) . 2 ?
O20 Dy2 O5 122.54(9) . 2 ?
O9 Mn1 O2 81.16(10) . . ?
O9 Mn1 O1 176.10(10) . . ?
O2 Mn1 O1 95.95(10) . . ?
O9 Mn1 O14 91.42(10) . 2 ?
O2 Mn1 O14 171.28(11) . 2 ?
O1 Mn1 O14 91.66(10) . 2 ?
O9 Mn1 O5 97.42(10) . . ?
O2 Mn1 O5 92.70(10) . . ?
O1 Mn1 O5 80.03(10) . . ?
O14 Mn1 O5 92.81(10) 2 . ?
O9 Mn1 N1 102.65(10) . . ?
O2 Mn1 N1 81.20(10) . . ?
O1 Mn1 N1 79.40(10) . . ?
O14 Mn1 N1 96.07(10) 2 . ?
O5 Mn1 N1 157.79(10) . . ?
O10 Mn2 O4 81.21(10) . . ?
O10 Mn2 O3 175.23(11) . . ?
O4 Mn2 O3 95.38(10) . . ?
O10 Mn2 O12 91.93(10) . . ?
O4 Mn2 O12 171.95(11) . . ?
O3 Mn2 O12 91.71(10) . . ?
O10 Mn2 O7 97.24(10) . . ?
O4 Mn2 O7 92.63(10) . . ?
O3 Mn2 O7 79.53(9) . . ?
O12 Mn2 O7 92.40(10) . . ?
O10 Mn2 N2 102.86(11) . . ?
O4 Mn2 N2 81.31(10) . . ?
O3 Mn2 N2 79.80(10) . . ?
O12 Mn2 N2 96.24(11) . . ?
O7 Mn2 N2 157.79(10) . . ?
C5 N1 C3 113.7(3) . . ?
C5 N1 C1 113.8(3) . . ?
C3 N1 C1 111.7(3) . . ?
C5 N1 Mn1 109.7(2) . . ?
C3 N1 Mn1 101.6(2) . . ?
C1 N1 Mn1 105.1(2) . . ?
N1 C1 C2 110.1(3) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
O1 C2 C1 109.6(3) . . ?
O1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
O1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 O1 Mn1 112.6(2) . . ?
C2 O1 Dy2 122.2(2) . 2 ?
Mn1 O1 Dy2 109.89(11) . 2 ?
N1 C3 C4 108.6(3) . . ?
N1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 109.3(3) . . ?
O2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C4 O2 Mn1 115.0(2) . . ?
C4 O2 Dy1 127.5(2) . . ?
Mn1 O2 Dy1 103.65(10) . . ?
N1 C5 C6 117.0(3) . . ?
N1 C5 H5A 108.1 . . ?
C6 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
C6 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C7 C6 C5 111.0(3) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 113.2(4) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C13 N2 C11 113.1(3) . . ?
C13 N2 C9 113.5(3) . . ?
C11 N2 C9 111.1(3) . . ?
C13 N2 Mn2 112.8(2) . . ?
C11 N2 Mn2 101.4(2) . . ?
C9 N2 Mn2 104.0(2) . . ?
N2 C9 C10 112.1(3) . . ?
N2 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O3 C10 C9 112.0(3) . . ?
O3 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
O3 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 O3 Mn2 112.4(2) . . ?
C10 O3 Dy1 122.1(2) . . ?
Mn2 O3 Dy1 110.58(10) . . ?
N2 C11 C12 109.8(3) . . ?
N2 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O4 C12 C11 109.3(3) . . ?
O4 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
O4 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C12 O4 Mn2 114.5(2) . . ?
C12 O4 Dy2 129.5(2) . . ?
Mn2 O4 Dy2 104.03(10) . . ?
N2 C13 C14 116.6(3) . . ?
N2 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
N2 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 C15 113.9(4) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 112.0(5) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O5 Mn1 126.8(2) . . ?
C17 O5 Dy2 130.3(2) . 2 ?
Mn1 O5 Dy2 99.45(9) . 2 ?
O6 C17 O5 125.5(3) . . ?
O6 C17 H17 117.2 . . ?
O5 C17 H17 117.2 . . ?
C17 O6 Dy1 135.4(2) . . ?
C18 O7 Mn2 126.5(2) . . ?
C18 O7 Dy1 130.0(2) . . ?
Mn2 O7 Dy1 99.60(9) . . ?
O8 C18 O7 125.5(3) . . ?
O8 C18 H18 117.2 . . ?
O7 C18 H18 117.2 . . ?
C18 O8 Dy2 135.5(2) . . ?
C19 O9 Mn1 123.6(2) . . ?
C19 O9 Dy1 126.6(2) . . ?
Mn1 O9 Dy1 103.61(10) . . ?
O9 C19 H19A 109.5 . . ?
O9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 O10 Mn2 123.5(2) . . ?
C20 O10 Dy2 127.2(2) . . ?
Mn2 O10 Dy2 103.55(10) . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O11 Dy1 139.3(2) . . ?
C21 O12 Mn2 127.9(2) . . ?
O11 C21 O12 125.9(3) . . ?
O11 C21 C22 117.8(3) . . ?
O12 C21 C22 116.3(3) . . ?
C23 C22 C21 115.3(4) . . ?
C23 C22 H22A 108.5 . . ?
C21 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C21 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O13 Dy2 138.8(2) . . ?
C24 O14 Mn1 128.3(2) . 2 ?
O13 C24 O14 125.4(3) . . ?
O13 C24 C25 117.3(3) . . ?
O14 C24 C25 117.3(3) . . ?
C24 C25 C26 115.7(4) . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25B 108.3 . . ?
C26 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O15 Dy1 140.8(3) . . ?
O16 C27 O15 125.9(4) . . ?
O16 C27 C28 114.3(4) . . ?
O15 C27 C28 119.8(4) . . ?
C27 C28 C29 114.2(5) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O17 Dy2 141.8(3) . . ?
O18 C30 O17 124.4(4) . . ?
O18 C30 C31 118.9(4) . . ?
O17 C30 C31 116.7(4) . . ?
C30 C31 C32 111.1(4) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O19 Dy1 129.0(2) . . ?
C33 O19 H19 109(3) . . ?
Dy1 O19 H19 110(3) . . ?
O19 C33 H33A 109.5 . . ?
O19 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O19 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O20 Dy2 128.4(2) . . ?
C34 O20 H20 110(3) . . ?
Dy2 O20 H20 108(3) . . ?
O20 C34 H34A 109.5 . . ?
O20 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O20 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O15 2.324(2) . ?
Dy1 O2 2.342(2) . ?
Dy1 O11 2.356(3) . ?
Dy1 O9 2.358(2) . ?
Dy1 O3 2.360(2) . ?
Dy1 O6 2.374(2) . ?
Dy1 O19 2.405(3) . ?
Dy1 O7 2.441(2) . ?
Dy1 Mn1 3.3608(6) . ?
Dy1 Mn2 3.5336(5) . ?
Dy2 O17 2.301(2) . ?
Dy2 O4 2.334(2) . ?
Dy2 O13 2.358(2) . ?
Dy2 O1 2.364(2) 2 ?
Dy2 O10 2.365(2) . ?
Dy2 O8 2.382(2) . ?
Dy2 O20 2.409(3) . ?
Dy2 O5 2.439(2) 2 ?
Dy2 Mn2 3.3617(6) . ?
Dy2 Mn1 3.5227(6) 2 ?
Mn1 O9 1.903(2) . ?
Mn1 O2 1.920(2) . ?
Mn1 O1 1.929(2) . ?
Mn1 O14 1.957(2) 2 ?
Mn1 O5 2.173(2) . ?
Mn1 N1 2.326(3) . ?
Mn1 Dy2 3.5227(6) 2 ?
Mn2 O10 1.898(2) . ?
Mn2 O4 1.918(2) . ?
Mn2 O3 1.928(2) . ?
Mn2 O12 1.958(2) . ?
Mn2 O7 2.180(2) . ?
Mn2 N2 2.343(3) . ?
N1 C5 1.477(4) . ?
N1 C3 1.484(4) . ?
N1 C1 1.490(4) . ?
C1 C2 1.515(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.431(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 Dy2 2.364(2) 2 ?
C3 C4 1.521(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.425(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.521(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.531(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2 C13 1.469(5) . ?
N2 C11 1.476(5) . ?
N2 C9 1.487(5) . ?
C9 C10 1.491(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.424(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.526(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.420(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.512(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.523(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.495(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O5 C17 1.269(4) . ?
O5 Dy2 2.439(2) 2 ?
C17 O6 1.246(4) . ?
C17 H17 0.9500 . ?
O7 C18 1.274(4) . ?
C18 O8 1.241(4) . ?
C18 H18 0.9500 . ?
O9 C19 1.423(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O10 C20 1.424(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O11 C21 1.237(4) . ?
O12 C21 1.287(4) . ?
C21 C22 1.514(5) . ?
C22 C23 1.491(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O13 C24 1.245(4) . ?
O14 C24 1.287(4) . ?
O14 Mn1 1.956(2) 2 ?
C24 C25 1.508(5) . ?
C25 C26 1.513(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O15 C27 1.268(5) . ?
O16 C27 1.243(5) . ?
C27 C28 1.460(7) . ?
C28 C29 1.531(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O17 C30 1.270(5) . ?
O18 C30 1.258(5) . ?
C30 C31 1.506(5) . ?
C31 C32 1.512(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O19 C33 1.428(4) . ?
O19 H19 0.89(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O20 C34 1.426(4) . ?
O20 H20 0.84(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
