#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:26:38 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229581 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/52/7045261.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_7045261
loop_
_publ_author_name
'Pei, Shaomin'
'Hu, Zhaobo'
'Chen, Zilu'
'Yu, Shui'
'Li, Bo'
'Liang, Yuning'
'Liu, Dongcheng'
'Yao, Di'
'Liang, Fupei'
_publ_section_title
;
 Heterometallic hexanuclear Ni₄M₂ (M = Dy, Y)
 complexes: structure and single-molecule magnet for the Dy(iii)
 derivative.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1801
_journal_page_last               1807
_journal_paper_doi               10.1039/c7dt04003b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C28 H62 Dy2 N8 Ni4 O22, H2 O'
_chemical_formula_sum            'C28 H64 Dy2 N8 Ni4 O23'
_chemical_formula_weight         1440.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-17 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.786(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6575(10)
_cell_length_b                   12.7612(6)
_cell_length_c                   17.9948(9)
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.8410
_cell_measurement_theta_min      3.7400
_cell_volume                     4626.1(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0233
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8872
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         3.397
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.872
_exptl_absorpt_correction_T_max  0.296
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0198P)²+20.6705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3678
_reflns_number_total             4029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04003b2.cif
_cod_data_source_block           czl-hzb-ps474
_cod_depositor_comments
'Adding full bibliography for 7045261--7045262.cif.'
_cod_database_code               7045261
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.280
_shelx_estimated_absorpt_t_max   0.376
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.20761(2) 0.03984(2) 0.05658(2) 0.02221(7) Uani 1 1 d . . .
Ni1 Ni 0.35932(3) 0.07530(4) 0.10683(3) 0.02310(13) Uani 1 1 d . . .
Ni2 Ni 0.23850(2) 0.30145(4) 0.07162(3) 0.01935(12) Uani 1 1 d . . .
O1 O 0.18467(15) 0.0079(3) 0.18276(17) 0.0364(8) Uani 1 1 d . . .
O2 O 0.11178(15) 0.0978(3) 0.10018(17) 0.0364(8) Uani 1 1 d . . .
C1 C 0.1313(2) 0.0573(4) 0.1660(2) 0.0301(10) Uani 1 1 d . . .
C2 C 0.0895(3) 0.0724(5) 0.2237(3) 0.0485(14) Uani 1 1 d . . .
H2A H 0.0725 0.1426 0.2202 0.073 Uiso 1 1 calc R U .
H2B H 0.1162 0.0606 0.2739 0.073 Uiso 1 1 calc R U .
H2C H 0.0533 0.0235 0.2138 0.073 Uiso 1 1 calc R U .
O3 O 0.14464(17) -0.1201(3) 0.0345(2) 0.0479(9) Uani 1 1 d . . .
O4 O 0.14248(19) -0.0202(3) -0.06392(18) 0.0479(9) Uani 1 1 d . . .
C3 C 0.1202(2) -0.0969(4) -0.0332(3) 0.0354(11) Uani 1 1 d . . .
C4 C 0.0631(3) -0.1582(4) -0.0786(3) 0.0517(14) Uani 1 1 d . . .
H4A H 0.0601 -0.2244 -0.0543 0.078 Uiso 1 1 calc R U .
H4B H 0.0699 -0.1697 -0.1290 0.078 Uiso 1 1 calc R U .
H4C H 0.0227 -0.1197 -0.0815 0.078 Uiso 1 1 calc R U .
O5 O 0.29507(14) -0.0650(2) 0.11581(16) 0.0297(7) Uani 1 1 d . . .
O6 O 0.3562(2) -0.1571(3) 0.2103(2) 0.0558(11) Uani 1 1 d . . .
C5 C 0.3105(2) -0.1510(4) 0.1533(2) 0.0317(10) Uani 1 1 d . . .
C6 C 0.2710(3) -0.2462(4) 0.1222(3) 0.0403(12) Uani 1 1 d . . .
H6A H 0.2867 -0.3056 0.1539 0.060 Uiso 1 1 calc R U .
H6B H 0.2761 -0.2595 0.0713 0.060 Uiso 1 1 calc R U .
H6C H 0.2250 -0.2344 0.1215 0.060 Uiso 1 1 calc R U .
O7 O 0.41317(14) 0.2035(2) 0.09026(17) 0.0319(7) Uani 1 1 d . . .
O8 O 0.5147(2) 0.1436(4) 0.1303(3) 0.0952(18) Uani 1 1 d . . .
C7 C 0.4749(2) 0.2162(4) 0.1114(3) 0.0394(12) Uani 1 1 d . . .
C8 C 0.4999(3) 0.3264(5) 0.1100(4) 0.0687(19) Uani 1 1 d . . .
H8A H 0.4915 0.3642 0.1530 0.103 Uiso 1 1 calc R U .
H8B H 0.4774 0.3602 0.0638 0.103 Uiso 1 1 calc R U .
H8C H 0.5467 0.3252 0.1122 0.103 Uiso 1 1 calc R U .
O9 O 0.19155(13) 0.1944(2) -0.00682(14) 0.0200(6) Uani 1 1 d . . .
H9 H 0.1514 0.2050 -0.0283 0.030 Uiso 1 1 d R U .
N1 N 0.39124(18) 0.0707(3) 0.22335(19) 0.0318(9) Uani 1 1 d . . .
H1A H 0.4034 0.0059 0.2386 0.038 Uiso 1 1 calc R U .
H1B H 0.4259 0.1131 0.2383 0.038 Uiso 1 1 calc R U .
C9 C 0.3355(2) 0.1052(4) 0.2563(2) 0.0295(10) Uani 1 1 d . . .
H9A H 0.3523 0.1295 0.3081 0.035 Uiso 1 1 calc R U .
H9B H 0.3059 0.0467 0.2579 0.035 Uiso 1 1 calc R U .
O10 O 0.28053(13) 0.1641(2) 0.13013(13) 0.0200(6) Uani 1 1 d . . .
C10 C 0.2977(2) 0.1935(3) 0.2084(2) 0.0242(9) Uani 1 1 d . . .
H10 H 0.2566 0.2061 0.2257 0.029 Uiso 1 1 calc R U .
C11 C 0.3371(2) 0.2950(4) 0.2166(2) 0.0303(10) Uani 1 1 d . . .
H11A H 0.3444 0.3196 0.2689 0.036 Uiso 1 1 calc R U .
H11B H 0.3801 0.2825 0.2049 0.036 Uiso 1 1 calc R U .
N2 N 0.30096(18) 0.3762(3) 0.16463(19) 0.0291(8) Uani 1 1 d . . .
H2D H 0.3297 0.4173 0.1483 0.035 Uiso 1 1 calc R U .
H2E H 0.2770 0.4158 0.1891 0.035 Uiso 1 1 calc R U .
N3 N 0.15483(17) 0.3218(3) 0.11861(19) 0.0270(8) Uani 1 1 d . . .
H3A H 0.1298 0.2643 0.1115 0.032 Uiso 1 1 calc R U .
H3B H 0.1675 0.3336 0.1685 0.032 Uiso 1 1 calc R U .
C12 C 0.1165(2) 0.4122(4) 0.0806(2) 0.0303(10) Uani 1 1 d . . .
H12A H 0.0957 0.4482 0.1167 0.036 Uiso 1 1 calc R U .
H12B H 0.0816 0.3873 0.0390 0.036 Uiso 1 1 calc R U .
C13 C 0.1607(2) 0.4883(4) 0.0499(2) 0.0269(10) Uani 1 1 d . . .
H13 H 0.1917 0.5201 0.0931 0.032 Uiso 1 1 calc R U .
O11 O 0.19828(13) 0.4328(2) 0.00449(14) 0.0228(6) Uani 1 1 d . . .
C14 C 0.1191(2) 0.5754(4) 0.0043(2) 0.0350(11) Uani 1 1 d . . .
H14A H 0.0890 0.6042 0.0333 0.042 Uiso 1 1 calc R U .
H14B H 0.1480 0.6312 -0.0056 0.042 Uiso 1 1 calc R U .
N4 N 0.08092(18) 0.5324(3) -0.0688(2) 0.0326(9) Uani 1 1 d . . .
H4D H 0.0696 0.5836 -0.1028 0.039 Uiso 1 1 calc R U .
H4E H 0.0440 0.5016 -0.0619 0.039 Uiso 1 1 calc R U .
O12 O 0.5000 0.8623(11) 0.2500 0.281(10) Uani 1 2 d S T P
H12 H 0.5379 0.8350 0.2687 0.422 Uiso 1 1 d R U .
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'
Ni Ni 0.3393 1.1124 '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
O9 Dy1 O5 138.49(10) . .
O9 Dy1 O10 72.77(9) . .
O5 Dy1 O10 78.18(10) . .
O9 Dy1 O2 81.78(10) . .
O5 Dy1 O2 130.13(10) . .
O10 Dy1 O2 94.54(10) . .
O9 Dy1 O3 129.94(10) . .
O5 Dy1 O3 85.62(11) . .
O10 Dy1 O3 155.59(10) . .
O2 Dy1 O3 81.99(13) . .
O9 Dy1 O4 80.40(11) . .
O5 Dy1 O4 117.06(12) . .
O10 Dy1 O4 150.64(10) . .
O2 Dy1 O4 93.18(12) . .
O3 Dy1 O4 53.71(11) . .
O9 Dy1 O1 125.02(10) . .
O5 Dy1 O1 76.60(10) . .
O10 Dy1 O1 79.87(10) . .
O2 Dy1 O1 53.64(10) . .
O3 Dy1 O1 78.67(12) . .
O4 Dy1 O1 126.59(11) . .
O9 Dy1 O11 72.17(9) . 7
O5 Dy1 O11 70.95(9) . 7
O10 Dy1 O11 71.83(9) . 7
O2 Dy1 O11 153.13(10) . 7
O3 Dy1 O11 119.89(12) . 7
O4 Dy1 O11 88.98(11) . 7
O1 Dy1 O11 140.37(9) . 7
O9 Dy1 C3 104.58(12) . .
O5 Dy1 C3 104.32(13) . .
O10 Dy1 C3 177.31(12) . .
O2 Dy1 C3 84.59(12) . .
O3 Dy1 C3 26.81(12) . .
O4 Dy1 C3 27.16(13) . .
O1 Dy1 C3 101.58(13) . .
O11 Dy1 C3 107.92(12) 7 .
O9 Dy1 C1 104.08(11) . .
O5 Dy1 C1 103.11(12) . .
O10 Dy1 C1 86.63(11) . .
O2 Dy1 C1 27.09(12) . .
O3 Dy1 C1 79.34(13) . .
O4 Dy1 C1 111.74(13) . .
O1 Dy1 C1 26.55(12) . .
O11 Dy1 C1 158.35(11) 7 .
C3 Dy1 C1 93.70(14) . .
O9 Dy1 Ni1 92.62(7) . .
O5 Dy1 Ni1 46.57(8) . .
O10 Dy1 Ni1 42.65(6) . .
O2 Dy1 Ni1 135.53(8) . .
O3 Dy1 Ni1 130.35(9) . .
O4 Dy1 Ni1 129.54(9) . .
O1 Dy1 Ni1 98.29(7) . .
O11 Dy1 Ni1 42.37(6) 7 .
C3 Dy1 Ni1 138.76(10) . .
C1 Dy1 Ni1 118.39(9) . .
O9 Dy1 Ni2 35.81(7) . .
O5 Dy1 Ni2 114.73(8) . .
O10 Dy1 Ni2 38.35(6) . .
O2 Dy1 Ni2 79.94(8) . .
O3 Dy1 Ni2 158.72(9) . .
O4 Dy1 Ni2 116.20(9) . .
O1 Dy1 Ni2 99.26(8) . .
O11 Dy1 Ni2 75.13(7) 7 .
C3 Dy1 Ni2 138.97(10) . .
C1 Dy1 Ni2 89.47(9) . .
Ni1 Dy1 Ni2 70.918(14) . .
O7 Ni1 N1 96.31(14) . .
O7 Ni1 N4 95.76(14) . 7
N1 Ni1 N4 103.85(14) . 7
O7 Ni1 O11 96.48(11) . 7
N1 Ni1 O11 163.92(13) . 7
N4 Ni1 O11 84.51(12) 7 7
O7 Ni1 O10 93.91(11) . .
N1 Ni1 O10 84.23(12) . .
N4 Ni1 O10 166.61(13) 7 .
O11 Ni1 O10 85.21(10) 7 .
O7 Ni1 O5 175.53(11) . .
N1 Ni1 O5 88.02(13) . .
N4 Ni1 O5 84.24(13) 7 .
O11 Ni1 O5 79.07(11) 7 .
O10 Ni1 O5 85.41(11) . .
O7 Ni1 Dy1 128.66(8) . .
N1 Ni1 Dy1 111.67(11) . .
N4 Ni1 Dy1 116.54(11) 7 .
O11 Ni1 Dy1 52.36(7) 7 .
O10 Ni1 Dy1 50.08(7) . .
O5 Ni1 Dy1 48.05(7) . .
O9 Ni2 O9 84.90(11) . 7
O9 Ni2 N3 93.07(12) . .
O9 Ni2 N3 166.49(12) 7 .
O9 Ni2 N2 164.80(13) . .
O9 Ni2 N2 93.18(12) 7 .
N3 Ni2 N2 92.18(14) . .
O9 Ni2 O11 93.93(11) . .
O9 Ni2 O11 83.82(10) 7 .
N3 Ni2 O11 83.00(12) . .
N2 Ni2 O11 100.86(13) . .
O9 Ni2 O10 82.57(10) . .
O9 Ni2 O10 92.35(10) 7 .
N3 Ni2 O10 100.64(12) . .
N2 Ni2 O10 82.44(12) . .
O11 Ni2 O10 175.05(10) . .
O9 Ni2 Dy1 40.34(7) . .
O9 Ni2 Dy1 97.11(8) 7 .
N3 Ni2 Dy1 89.82(10) . .
N2 Ni2 Dy1 125.49(10) . .
O11 Ni2 Dy1 133.38(8) . .
O10 Ni2 Dy1 43.89(7) . .
O9 Ni2 Dy1 96.02(7) . 7
O9 Ni2 Dy1 39.48(8) 7 7
N3 Ni2 Dy1 127.94(10) . 7
N2 Ni2 Dy1 91.95(10) . 7
O11 Ni2 Dy1 45.35(7) . 7
O10 Ni2 Dy1 131.33(7) . 7
Dy1 Ni2 Dy1 127.497(15) . 7
C1 O1 Dy1 91.9(2) . .
C1 O2 Dy1 93.7(3) . .
O1 C1 O2 120.8(4) . .
O1 C1 C2 120.6(4) . .
O2 C1 C2 118.6(4) . .
O1 C1 Dy1 61.6(2) . .
O2 C1 Dy1 59.2(2) . .
C2 C1 Dy1 177.1(4) . .
C3 O3 Dy1 92.7(3) . .
C3 O4 Dy1 92.1(3) . .
O3 C3 O4 120.3(4) . .
O3 C3 C4 120.6(5) . .
O4 C3 C4 119.1(4) . .
O3 C3 Dy1 60.5(2) . .
O4 C3 Dy1 60.7(2) . .
C4 C3 Dy1 169.5(4) . .
C5 O5 Ni1 129.1(3) . .
C5 O5 Dy1 144.2(3) . .
Ni1 O5 Dy1 85.39(10) . .
O6 C5 O5 122.9(4) . .
O6 C5 C6 120.8(4) . .
O5 C5 C6 116.2(4) . .
C7 O7 Ni1 127.5(3) . .
O8 C7 O7 123.7(5) . .
O8 C7 C8 119.7(5) . .
O7 C7 C8 116.5(5) . .
Ni2 O9 Ni2 95.11(11) . 7
Ni2 O9 Dy1 103.86(11) . .
Ni2 O9 Dy1 105.43(11) 7 .
C9 N1 Ni1 107.4(2) . .
N1 C9 C10 109.9(3) . .
C10 O10 Ni1 107.8(2) . .
C10 O10 Ni2 104.9(2) . .
Ni1 O10 Ni2 126.51(12) . .
C10 O10 Dy1 135.6(2) . .
Ni1 O10 Dy1 87.27(9) . .
Ni2 O10 Dy1 97.76(10) . .
O10 C10 C11 109.4(3) . .
O10 C10 C9 110.4(3) . .
C11 C10 C9 112.2(3) . .
N2 C11 C10 110.5(3) . .
C11 N2 Ni2 108.7(3) . .
C12 N3 Ni2 108.3(2) . .
N3 C12 C13 111.3(3) . .
O11 C13 C12 109.7(4) . .
O11 C13 C14 111.4(3) . .
C12 C13 C14 110.5(4) . .
C13 O11 Ni1 107.7(2) . 7
C13 O11 Ni2 105.0(2) . .
Ni1 O11 Ni2 124.93(14) 7 .
C13 O11 Dy1 140.0(3) . 7
Ni1 O11 Dy1 85.27(9) 7 7
Ni2 O11 Dy1 96.74(10) . 7
N4 C14 C13 109.5(4) . .
C14 N4 Ni1 107.5(3) . 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O9 2.266(3) .
Dy1 O5 2.311(3) .
Dy1 O10 2.378(3) .
Dy1 O2 2.402(3) .
Dy1 O3 2.406(3) .
Dy1 O4 2.410(3) .
Dy1 O1 2.454(3) .
Dy1 O11 2.461(3) 7
Dy1 C3 2.761(5) .
Dy1 C1 2.789(4) .
Dy1 Ni1 3.0968(6) .
Dy1 Ni2 3.3985(6) .
Ni1 O7 2.037(3) .
Ni1 N1 2.055(3) .
Ni1 N4 2.063(4) 7
Ni1 O11 2.094(3) 7
Ni1 O10 2.100(3) .
Ni1 O5 2.256(3) .
Ni2 O9 2.048(3) .
Ni2 O9 2.048(3) 7
Ni2 N3 2.102(3) .
Ni2 N2 2.102(3) .
Ni2 O11 2.125(3) .
Ni2 O10 2.128(3) .
Ni2 Dy1 3.4352(5) 7
O1 C1 1.247(5) .
O2 C1 1.273(5) .
C1 C2 1.503(6) .
O3 C3 1.247(6) .
O4 C3 1.261(6) .
C3 C4 1.497(6) .
O5 C5 1.291(5) .
O6 C5 1.232(5) .
C5 C6 1.501(7) .
O7 C7 1.257(5) .
O8 C7 1.236(7) .
C7 C8 1.500(8) .
O9 Ni2 2.048(2) 7
N1 C9 1.474(5) .
C9 C10 1.525(6) .
O10 C10 1.424(4) .
C10 C11 1.519(6) .
C11 N2 1.482(5) .
N3 C12 1.478(5) .
C12 C13 1.518(6) .
C13 O11 1.432(5) .
C13 C14 1.528(6) .
O11 Ni1 2.094(3) 7
O11 Dy1 2.461(3) 7
C14 N4 1.480(6) .
N4 Ni1 2.063(4) 7
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6C O3 0.96 2.49 3.173(6) 128.4 .
O9 H9 O7 0.84 1.93 2.682(4) 147.6 7
N1 H1A O6 0.89 2.31 2.993(6) 133.9 .
N1 H1A O12 0.89 2.68 3.446(12) 144.4 1_545
N1 H1B O8 0.89 2.44 3.051(6) 126.0 2_655
C9 H9B O1 0.97 2.62 3.344(5) 132.0 .
C11 H11B O7 0.97 2.52 3.254(5) 132.1 .
N2 H2D O4 0.89 2.18 2.994(5) 152.1 7
N2 H2E O1 0.89 2.55 3.177(4) 127.8 4
N3 H3A O2 0.89 2.16 2.991(5) 155.2 .
N3 H3B O6 0.89 2.34 3.149(5) 150.8 4
C12 H12B O7 0.97 2.62 3.343(5) 131.3 7
C14 H14A O8 0.97 2.62 3.567(7) 166.9 3_455
N4 H4E O8 0.89 2.40 3.034(6) 128.4 7
O12 H12 O6 0.85 2.14 2.909(4) 149.5 2_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Dy1 O1 C1 O2 0.8(5) .
Dy1 O1 C1 C2 -177.8(4) .
Dy1 O2 C1 O1 -0.8(5) .
Dy1 O2 C1 C2 177.8(4) .
Dy1 O3 C3 O4 10.9(5) .
Dy1 O3 C3 C4 -167.9(4) .
Dy1 O4 C3 O3 -10.9(5) .
Dy1 O4 C3 C4 167.9(4) .
Ni1 O5 C5 O6 25.6(6) .
Dy1 O5 C5 O6 -136.4(5) .
Ni1 O5 C5 C6 -152.4(3) .
Dy1 O5 C5 C6 45.6(7) .
Ni1 O7 C7 O8 17.6(8) .
Ni1 O7 C7 C8 -164.8(4) .
Ni1 N1 C9 C10 -37.8(4) .
Ni1 O10 C10 C11 87.2(3) .
Ni2 O10 C10 C11 -49.8(3) .
Dy1 O10 C10 C11 -168.0(3) .
Ni1 O10 C10 C9 -36.8(4) .
Ni2 O10 C10 C9 -173.8(3) .
Dy1 O10 C10 C9 68.1(4) .
N1 C9 C10 O10 51.4(5) .
N1 C9 C10 C11 -70.9(4) .
O10 C10 C11 N2 52.6(4) .
C9 C10 C11 N2 175.5(3) .
C10 C11 N2 Ni2 -26.0(4) .
Ni2 N3 C12 C13 -25.8(4) .
N3 C12 C13 O11 51.4(4) .
N3 C12 C13 C14 174.6(3) .
C12 C13 O11 Ni1 87.0(3) 7
C14 C13 O11 Ni1 -35.6(4) 7
C12 C13 O11 Ni2 -48.0(3) .
C14 C13 O11 Ni2 -170.7(3) .
C12 C13 O11 Dy1 -168.6(3) 7
C14 C13 O11 Dy1 68.7(5) 7
O11 C13 C14 N4 50.4(5) .
C12 C13 C14 N4 -71.8(4) .
C13 C14 N4 Ni1 -37.6(4) 7
