#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:30:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179249 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/69/4316980.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_4316980
loop_
_publ_author_name
'Constantinos G. Efthymiou'
'Theocharis C. Stamatatos'
'Constantina Papatriantafyllopoulou'
'Anastasios J. Tasiopoulos'
'Wolfgang Wernsdorfer'
'Spyros P. Perlepes'
'George Christou'
_publ_section_title
;
 Nickel/Lanthanide Single-Molecule Magnets: {Ni3Ln} "Stars" with a Ligand
 Derived from the Metal-Promoted Reduction of Di-2-pyridyl Ketone under
 Solvothermal Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9737
_journal_page_last               9739
_journal_paper_doi               10.1021/ic101504c
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C66 H54 Dy N12 Ni3 O6 , 3(Cl O4)'
_chemical_formula_sum            'C66 H54 Cl3 Dy N12 Ni3 O18'
_chemical_formula_weight         1748.19
_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                 102.351(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7990(19)
_cell_length_b                   20.761(3)
_cell_length_c                   23.681(3)
_cell_measurement_reflns_used    10696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4327
_cell_measurement_theta_min      3.1508
_cell_volume                     7107.4(17)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)'
_computing_publication_material  'WINGX (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       'ω/φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24395
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.8300
_exptl_absorpt_correction_T_min  0.6654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            light-pink
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3516
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                5010
_reflns_number_total             6960
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic101504c_si_001_2.cif
_cod_data_source_block           253b-Dy
_cod_original_cell_volume        7107.4(16)
_cod_database_code               4316980
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 0.0000 0.266160(12) 0.7500 0.01751(9) Uani 1 2 d S . .
Ni1 Ni 0.01779(4) 0.34201(2) 0.63573(2) 0.01953(13) Uani 1 1 d . . .
Ni2 Ni 0.0000 0.11369(3) 0.7500 0.01734(17) Uani 1 2 d S . .
O1 O 0.10252(18) 0.28147(11) 0.69270(10) 0.0195(6) Uani 1 1 d . . .
O2 O -0.08166(18) 0.33525(11) 0.68412(10) 0.0188(6) Uani 1 1 d . . .
O3 O -0.08655(17) 0.18337(11) 0.70641(10) 0.0175(6) Uani 1 1 d . . .
N1 N 0.1258(2) 0.33262(14) 0.59418(13) 0.0221(8) Uani 1 1 d . . .
N2 N 0.0989(2) 0.40835(14) 0.69032(13) 0.0206(8) Uani 1 1 d . . .
N3 N -0.0688(2) 0.27005(16) 0.59013(12) 0.0239(8) Uani 1 1 d . . .
N4 N -0.0757(2) 0.40809(15) 0.59332(13) 0.0239(8) Uani 1 1 d . . .
N5 N -0.0993(2) 0.12011(14) 0.80125(13) 0.0176(7) Uani 1 1 d . . .
N6 N -0.0904(2) 0.05627(15) 0.69471(13) 0.0225(8) Uani 1 1 d . . .
C1 C 0.1313(3) 0.33804(18) 0.53874(18) 0.0273(10) Uani 1 1 d . . .
H1 H 0.0784 0.3497 0.5117 0.033 Uiso 1 1 calc R . .
C2 C 0.2116(3) 0.32706(19) 0.51992(18) 0.0306(11) Uani 1 1 d . . .
H2 H 0.2131 0.3317 0.4811 0.037 Uiso 1 1 calc R . .
C3 C 0.2902(3) 0.3090(2) 0.55981(18) 0.0304(10) Uani 1 1 d . . .
H3 H 0.3455 0.3014 0.5483 0.036 Uiso 1 1 calc R . .
C4 C 0.2850(3) 0.30253(18) 0.61694(17) 0.0256(10) Uani 1 1 d . . .
H4 H 0.3367 0.2896 0.6443 0.031 Uiso 1 1 calc R . .
C5 C 0.2034(3) 0.31531(17) 0.63307(16) 0.0213(9) Uani 1 1 d . . .
C6 C 0.1875(3) 0.31231(18) 0.69448(16) 0.0213(9) Uani 1 1 d . . .
H6 H 0.2380 0.2892 0.7200 0.026 Uiso 1 1 calc R . .
C7 C 0.1803(3) 0.38116(18) 0.71526(16) 0.0226(9) Uani 1 1 d . . .
C8 C 0.2461(3) 0.4137(2) 0.75493(16) 0.0279(10) Uani 1 1 d . . .
H8 H 0.3029 0.3948 0.7706 0.033 Uiso 1 1 calc R . .
C9 C 0.2257(3) 0.4755(2) 0.77108(18) 0.0324(11) Uani 1 1 d . . .
H9 H 0.2684 0.4982 0.7984 0.039 Uiso 1 1 calc R . .
C10 C 0.1419(3) 0.5026(2) 0.74633(19) 0.0333(11) Uani 1 1 d . . .
H10 H 0.1269 0.5438 0.7569 0.040 Uiso 1 1 calc R . .
C11 C 0.0807(3) 0.46823(19) 0.70589(17) 0.0255(10) Uani 1 1 d . . .
H11 H 0.0246 0.4871 0.6886 0.031 Uiso 1 1 calc R . .
C12 C -0.0524(3) 0.22009(19) 0.55793(17) 0.0328(11) Uani 1 1 d . . .
H12 H 0.0064 0.2155 0.5504 0.039 Uiso 1 1 calc R . .
C13 C -0.1186(4) 0.1757(2) 0.53570(19) 0.0438(14) Uani 1 1 d . . .
H13 H -0.1049 0.1413 0.5137 0.053 Uiso 1 1 calc R . .
C14 C -0.2057(4) 0.1827(2) 0.54640(18) 0.0407(13) Uani 1 1 d . . .
H14 H -0.2517 0.1528 0.5320 0.049 Uiso 1 1 calc R . .
C15 C -0.2247(3) 0.2346(2) 0.57887(16) 0.0310(10) Uani 1 1 d . . .
H15 H -0.2836 0.2408 0.5859 0.037 Uiso 1 1 calc R . .
C16 C -0.1537(3) 0.27668(18) 0.60044(15) 0.0234(10) Uani 1 1 d . . .
C17 C -0.1607(3) 0.33428(18) 0.63886(16) 0.0217(9) Uani 1 1 d . . .
H17 H -0.2172 0.3322 0.6540 0.026 Uiso 1 1 calc R . .
C18 C -0.1597(3) 0.39482(18) 0.60228(16) 0.0223(9) Uani 1 1 d . . .
C19 C -0.2355(3) 0.4321(2) 0.57939(16) 0.0291(10) Uani 1 1 d . . .
H19 H -0.2935 0.4217 0.5860 0.035 Uiso 1 1 calc R . .
C20 C -0.2245(3) 0.4848(2) 0.54665(18) 0.0353(12) Uani 1 1 d . . .
H20 H -0.2751 0.5100 0.5300 0.042 Uiso 1 1 calc R . .
C21 C -0.1377(4) 0.4998(2) 0.53872(18) 0.0369(12) Uani 1 1 d . . .
H21 H -0.1284 0.5362 0.5178 0.044 Uiso 1 1 calc R . .
C22 C -0.0649(3) 0.4602(2) 0.56207(17) 0.0312(11) Uani 1 1 d . . .
H22 H -0.0064 0.4699 0.5560 0.037 Uiso 1 1 calc R . .
C23 C -0.0951(3) 0.10883(17) 0.85723(16) 0.0246(10) Uani 1 1 d . . .
H23 H -0.0401 0.0937 0.8800 0.030 Uiso 1 1 calc R . .
C24 C -0.1694(3) 0.11885(19) 0.88224(17) 0.0287(10) Uani 1 1 d . . .
H24 H -0.1640 0.1116 0.9216 0.034 Uiso 1 1 calc R . .
C25 C -0.2515(3) 0.13962(19) 0.84901(19) 0.0293(11) Uani 1 1 d . . .
H25 H -0.3028 0.1458 0.8653 0.035 Uiso 1 1 calc R . .
C26 C -0.2571(3) 0.15144(17) 0.79047(18) 0.0235(10) Uani 1 1 d . . .
H26 H -0.3119 0.1657 0.7669 0.028 Uiso 1 1 calc R . .
C27 C -0.1798(3) 0.14148(17) 0.76853(16) 0.0188(9) Uani 1 1 d . . .
C28 C -0.1720(3) 0.15305(17) 0.70616(16) 0.0198(9) Uani 1 1 d . . .
H28 H -0.2236 0.1793 0.6856 0.024 Uiso 1 1 calc R . .
C29 C -0.1714(3) 0.08703(18) 0.67773(15) 0.0212(9) Uani 1 1 d . . .
C30 C -0.2451(3) 0.0595(2) 0.63948(16) 0.0280(10) Uani 1 1 d . . .
H30 H -0.3013 0.0810 0.6288 0.034 Uiso 1 1 calc R . .
C31 C -0.2329(3) -0.0013(2) 0.61749(18) 0.0342(11) Uani 1 1 d . . .
H31 H -0.2813 -0.0212 0.5919 0.041 Uiso 1 1 calc R . .
C32 C -0.1492(3) -0.0316(2) 0.63384(18) 0.0353(11) Uani 1 1 d . . .
H32 H -0.1398 -0.0718 0.6188 0.042 Uiso 1 1 calc R . .
C33 C -0.0799(3) -0.00220(19) 0.67239(17) 0.0292(10) Uani 1 1 d . . .
H33 H -0.0235 -0.0233 0.6837 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.51572(11) 0.14962(9) 0.62116(7) 0.0777(5) Uani 1 1 d D . .
O4 O 0.5393(3) 0.1144(3) 0.57453(17) 0.1041(17) Uani 1 1 d DU . .
O5 O 0.4841(4) 0.1066(2) 0.6618(2) 0.125(2) Uani 1 1 d DU . .
O6 O 0.4445(2) 0.19360(18) 0.60116(15) 0.0650(11) Uani 1 1 d DU . .
O7 O 0.5958(3) 0.1815(3) 0.6535(2) 0.1147(18) Uani 1 1 d DU . .
Cl2 Cl 0.49119(18) 0.47682(12) 0.51903(12) 0.0456(7) Uani 0.50 1 d PDU A -1
O8 O 0.4353(5) 0.4194(3) 0.5112(3) 0.064(2) Uani 0.50 1 d PDU A -1
O9 O 0.5553(5) 0.4721(4) 0.5738(3) 0.068(2) Uani 0.50 1 d PDU A -1
O10 O 0.4336(8) 0.5315(6) 0.5188(6) 0.074(4) Uani 0.50 1 d PDU A -1
O11 O 0.5417(9) 0.4793(6) 0.4726(5) 0.073(3) Uani 0.50 1 d PDU A -1
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O3 Dy1 O3 80.81(12) 2_556 . ?
O3 Dy1 O1 89.63(9) 2_556 . ?
O3 Dy1 O1 102.73(9) . . ?
O3 Dy1 O1 102.73(9) 2_556 2_556 ?
O3 Dy1 O1 89.63(9) . 2_556 ?
O1 Dy1 O1 163.85(12) . 2_556 ?
O3 Dy1 O2 164.33(8) 2_556 . ?
O3 Dy1 O2 90.02(9) . . ?
O1 Dy1 O2 79.96(9) . . ?
O1 Dy1 O2 89.81(9) 2_556 . ?
O3 Dy1 O2 90.02(9) 2_556 2_556 ?
O3 Dy1 O2 164.32(8) . 2_556 ?
O1 Dy1 O2 89.81(9) . 2_556 ?
O1 Dy1 O2 79.96(9) 2_556 2_556 ?
O2 Dy1 O2 101.55(12) . 2_556 ?
O3 Dy1 Ni2 40.40(6) 2_556 . ?
O3 Dy1 Ni2 40.40(6) . . ?
O1 Dy1 Ni2 98.07(6) . . ?
O1 Dy1 Ni2 98.07(6) 2_556 . ?
O2 Dy1 Ni2 129.23(6) . . ?
O2 Dy1 Ni2 129.23(6) 2_556 . ?
O3 Dy1 Ni1 128.47(6) 2_556 . ?
O3 Dy1 Ni1 97.45(6) . . ?
O1 Dy1 Ni1 40.07(6) . . ?
O1 Dy1 Ni1 128.80(6) 2_556 . ?
O2 Dy1 Ni1 39.91(7) . . ?
O2 Dy1 Ni1 98.21(6) 2_556 . ?
Ni2 Dy1 Ni1 119.579(10) . . ?
O3 Dy1 Ni1 97.45(6) 2_556 2_556 ?
O3 Dy1 Ni1 128.47(6) . 2_556 ?
O1 Dy1 Ni1 128.80(6) . 2_556 ?
O1 Dy1 Ni1 40.07(6) 2_556 2_556 ?
O2 Dy1 Ni1 98.21(6) . 2_556 ?
O2 Dy1 Ni1 39.91(7) 2_556 2_556 ?
Ni2 Dy1 Ni1 119.578(10) . 2_556 ?
Ni1 Dy1 Ni1 120.84(2) . 2_556 ?
N4 Ni1 O2 80.24(12) . . ?
N4 Ni1 N1 109.92(13) . . ?
O2 Ni1 N1 169.34(11) . . ?
N4 Ni1 O1 168.56(11) . . ?
O2 Ni1 O1 90.07(10) . . ?
N1 Ni1 O1 80.16(11) . . ?
N4 Ni1 N2 95.75(13) . . ?
O2 Ni1 N2 94.90(11) . . ?
N1 Ni1 N2 87.47(13) . . ?
O1 Ni1 N2 78.92(11) . . ?
N4 Ni1 N3 87.19(13) . . ?
O2 Ni1 N3 78.94(11) . . ?
N1 Ni1 N3 97.88(13) . . ?
O1 Ni1 N3 96.96(11) . . ?
N2 Ni1 N3 172.65(12) . . ?
N4 Ni1 Dy1 125.17(10) . . ?
O2 Ni1 Dy1 45.10(7) . . ?
N1 Ni1 Dy1 124.91(9) . . ?
O1 Ni1 Dy1 44.99(7) . . ?
N2 Ni1 Dy1 86.63(8) . . ?
N3 Ni1 Dy1 86.18(8) . . ?
N6 Ni2 N6 108.61(18) 2_556 . ?
N6 Ni2 O3 169.61(11) 2_556 . ?
N6 Ni2 O3 80.61(11) . . ?
N6 Ni2 O3 80.61(11) 2_556 2_556 ?
N6 Ni2 O3 169.61(11) . 2_556 ?
O3 Ni2 O3 90.65(13) . 2_556 ?
N6 Ni2 N5 96.29(12) 2_556 . ?
N6 Ni2 N5 87.96(12) . . ?
O3 Ni2 N5 78.93(11) . . ?
O3 Ni2 N5 95.90(10) 2_556 . ?
N6 Ni2 N5 87.96(12) 2_556 2_556 ?
N6 Ni2 N5 96.29(12) . 2_556 ?
O3 Ni2 N5 95.91(11) . 2_556 ?
O3 Ni2 N5 78.93(11) 2_556 2_556 ?
N5 Ni2 N5 172.73(16) . 2_556 ?
N6 Ni2 Dy1 125.69(9) 2_556 . ?
N6 Ni2 Dy1 125.69(9) . . ?
O3 Ni2 Dy1 45.32(7) . . ?
O3 Ni2 Dy1 45.32(7) 2_556 . ?
N5 Ni2 Dy1 86.36(8) . . ?
N5 Ni2 Dy1 86.36(8) 2_556 . ?
C6 O1 Ni1 99.0(2) . . ?
C6 O1 Dy1 139.2(2) . . ?
Ni1 O1 Dy1 94.94(10) . . ?
C17 O2 Ni1 98.8(2) . . ?
C17 O2 Dy1 138.5(2) . . ?
Ni1 O2 Dy1 94.99(10) . . ?
C28 O3 Ni2 98.6(2) . . ?
C28 O3 Dy1 139.6(2) . . ?
Ni2 O3 Dy1 94.27(9) . . ?
C1 N1 C5 118.0(4) . . ?
C1 N1 Ni1 132.7(3) . . ?
C5 N1 Ni1 109.3(2) . . ?
C11 N2 C7 118.8(3) . . ?
C11 N2 Ni1 131.3(3) . . ?
C7 N2 Ni1 109.7(2) . . ?
C16 N3 C12 118.4(4) . . ?
C16 N3 Ni1 109.0(2) . . ?
C12 N3 Ni1 132.5(3) . . ?
C18 N4 C22 118.7(4) . . ?
C18 N4 Ni1 109.7(2) . . ?
C22 N4 Ni1 131.5(3) . . ?
C23 N5 C27 118.4(4) . . ?
C23 N5 Ni2 132.3(3) . . ?
C27 N5 Ni2 109.2(2) . . ?
C29 N6 C33 118.8(3) . . ?
C29 N6 Ni2 109.6(2) . . ?
C33 N6 Ni2 131.6(3) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 112.2(3) . . ?
C4 C5 C6 125.7(3) . . ?
O1 C6 C7 108.3(3) . . ?
O1 C6 C5 108.1(3) . . ?
C7 C6 C5 107.8(3) . . ?
O1 C6 H6 110.9 . . ?
C7 C6 H6 110.9 . . ?
C5 C6 H6 110.9 . . ?
N2 C7 C8 121.9(4) . . ?
N2 C7 C6 111.7(3) . . ?
C8 C7 C6 126.4(4) . . ?
C7 C8 C9 118.6(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N2 C11 C10 122.3(4) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N3 C12 C13 122.7(5) . . ?
N3 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
N3 C16 C15 122.6(4) . . ?
N3 C16 C17 112.1(3) . . ?
C15 C16 C17 125.2(4) . . ?
O2 C17 C16 108.4(3) . . ?
O2 C17 C18 108.2(3) . . ?
C16 C17 C18 107.3(3) . . ?
O2 C17 H17 110.9 . . ?
C16 C17 H17 110.9 . . ?
C18 C17 H17 110.9 . . ?
N4 C18 C19 122.1(4) . . ?
N4 C18 C17 112.5(3) . . ?
C19 C18 C17 125.5(4) . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 119.1(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
N4 C22 C21 122.0(4) . . ?
N4 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
N5 C23 C24 122.1(4) . . ?
N5 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 118.3(4) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
N5 C27 C26 122.5(4) . . ?
N5 C27 C28 111.6(3) . . ?
C26 C27 C28 125.9(4) . . ?
O3 C28 C27 108.6(3) . . ?
O3 C28 C29 108.2(3) . . ?
C27 C28 C29 107.1(3) . . ?
O3 C28 H28 110.9 . . ?
C27 C28 H28 110.9 . . ?
C29 C28 H28 110.9 . . ?
N6 C29 C30 121.9(4) . . ?
N6 C29 C28 112.5(3) . . ?
C30 C29 C28 125.6(4) . . ?
C29 C30 C31 118.2(4) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C32 C31 C30 119.5(4) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
N6 C33 C32 122.2(4) . . ?
N6 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
O6 Cl1 O4 111.3(2) . . ?
O6 Cl1 O7 111.0(3) . . ?
O4 Cl1 O7 109.9(3) . . ?
O6 Cl1 O5 107.3(3) . . ?
O4 Cl1 O5 111.1(3) . . ?
O7 Cl1 O5 106.0(3) . . ?
O10 Cl2 O9 109.8(6) . . ?
O10 Cl2 O8 109.5(6) . . ?
O9 Cl2 O8 108.1(4) . . ?
O10 Cl2 O11 112.0(8) . . ?
O9 Cl2 O11 109.7(6) . . ?
O8 Cl2 O11 107.7(6) . . ?
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 O3 2.257(2) 2_556 ?
Dy1 O3 2.257(2) . ?
Dy1 O1 2.264(3) . ?
Dy1 O1 2.264(3) 2_556 ?
Dy1 O2 2.268(2) . ?
Dy1 O2 2.268(2) 2_556 ?
Dy1 Ni2 3.1654(8) . ?
Dy1 Ni1 3.1901(6) . ?
Dy1 Ni1 3.1902(6) 2_556 ?
Ni1 N4 2.052(3) . ?
Ni1 O2 2.054(3) . ?
Ni1 N1 2.058(3) . ?
Ni1 O1 2.061(2) . ?
Ni1 N2 2.085(3) . ?
Ni1 N3 2.109(3) . ?
Ni2 N6 2.043(3) 2_556 ?
Ni2 N6 2.043(3) . ?
Ni2 O3 2.057(2) . ?
Ni2 O3 2.057(2) 2_556 ?
Ni2 N5 2.101(3) . ?
Ni2 N5 2.101(3) 2_556 ?
O1 C6 1.404(4) . ?
O2 C17 1.407(4) . ?
O3 C28 1.411(4) . ?
N1 C1 1.337(5) . ?
N1 C5 1.357(5) . ?
N2 C11 1.340(5) . ?
N2 C7 1.347(5) . ?
N3 C16 1.338(5) . ?
N3 C12 1.340(5) . ?
N4 C18 1.334(5) . ?
N4 C22 1.340(5) . ?
N5 C23 1.334(5) . ?
N5 C27 1.349(5) . ?
N6 C29 1.342(5) . ?
N6 C33 1.346(5) . ?
C1 C2 1.375(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.523(5) . ?
C6 C7 1.523(5) . ?
C6 H6 0.9800 . ?
C7 C8 1.377(5) . ?
C8 C9 1.389(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.366(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.519(5) . ?
C17 C18 1.528(5) . ?
C17 H17 0.9800 . ?
C18 C19 1.376(5) . ?
C19 C20 1.370(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.372(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.372(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.370(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.525(5) . ?
C28 C29 1.528(5) . ?
C28 H28 0.9800 . ?
C29 C30 1.383(5) . ?
C30 C31 1.391(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.369(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
Cl1 O6 1.399(3) . ?
Cl1 O4 1.429(4) . ?
Cl1 O7 1.429(4) . ?
Cl1 O5 1.461(5) . ?
Cl2 O10 1.420(10) . ?
Cl2 O9 1.437(7) . ?
Cl2 O8 1.440(6) . ?
Cl2 O11 1.457(11) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.185 0.250 150 16 ' '
2 0.000 0.815 0.750 150 16 ' '
3 0.500 0.315 0.750 150 16 ' '
4 0.500 0.685 0.250 150 16 ' '
