#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:36:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179385 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/82/4328287.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_4328287
loop_
_publ_author_name
'Peng-Hu Guo'
'Jun-Liang Liu'
'Ze-Min Zhang'
'Liviu Ungur'
'Liviu F. Chibotaru'
'Ji-Dong Leng'
'Fu-Sheng Guo'
'Ming-Liang Tong'
_publ_contact_author
;
      Professor Ming-Liang Tong
      School of Chemistry and Chemical Engineering
      Sun Yat-Sen University 
      Guangzhou 510275
      PR China
;
_publ_contact_author_email       tongml@mail.sysu.edu.cn
_publ_contact_author_fax         81-20-8411-2245
_publ_contact_author_phone       86-20-8411-0966
_publ_section_title
;
 The First {Dy4} Single-Molecule Magnet with a Toroidal Magnetic Moment in
 the Ground State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1233
_journal_page_last               1235
_journal_paper_doi               10.1021/ic202650f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C52 H48 Dy4 N24 O18'
_chemical_formula_weight         1947.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.032(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7886(7)
_cell_length_b                   10.9248(6)
_cell_length_c                   23.7340(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3217.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20920
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    4.680
_exptl_absorpt_correction_T_max  0.6036
_exptl_absorpt_correction_T_min  0.4700
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0346P)²+7.5046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5170
_reflns_number_total             6139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202650f_si_001.cif
_cod_data_source_block           complex1
_cod_database_code               4328287
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Dy1 Dy 0.06349(2) 0.41043(3) 0.068554(10) 0.02882(9) Uani 1 1 d .
Dy2 Dy 0.15513(2) 0.38495(3) -0.092837(11) 0.03297(9) Uani 1 1 d .
O1 O 0.0967(3) 0.4970(4) -0.01879(13) 0.0290(8) Uani 1 1 d .
H1O H 0.1420 0.5544 -0.0081 0.035 Uiso 1 1 d R
O2 O 0.0112(3) 0.4996(4) -0.13464(15) 0.0372(10) Uani 1 1 d .
H2O H 0.0184 0.5447 -0.1626 0.045 Uiso 1 1 d R
N1 N 0.0042(4) 0.2615(5) -0.0078(2) 0.0382(12) Uani 1 1 d .
N2 N 0.0305(5) 0.2566(5) -0.0597(2) 0.0406(13) Uani 1 1 d .
N3 N -0.0888(5) 0.1052(5) -0.0585(2) 0.0443(13) Uani 1 1 d .
N4 N -0.0708(4) 0.2345(5) 0.0857(2) 0.0411(13) Uani 1 1 d .
N5 N 0.0654(5) 0.2007(5) -0.1625(2) 0.0458(13) Uani 1 1 d .
N6 N 0.2239(4) 0.3142(5) 0.0521(2) 0.0441(14) Uani 1 1 d .
N7 N 0.2546(4) 0.3086(5) 0.0013(2) 0.0455(14) Uani 1 1 d .
N8 N 0.3639(4) 0.1846(5) 0.0648(2) 0.0422(13) Uani 1 1 d .
N9 N 0.1887(4) 0.2915(5) 0.1567(2) 0.0419(13) Uani 1 1 d .
N10 N 0.3313(4) 0.2501(5) -0.0904(2) 0.0427(13) Uani 1 1 d .
C1 C -0.0662(5) 0.1711(6) -0.0090(3) 0.0391(14) Uani 1 1 d .
C2 C -0.0248(5) 0.1610(6) -0.0883(3) 0.0397(14) Uani 1 1 d .
C3 C -0.1091(5) 0.1523(6) 0.0420(3) 0.0402(14) Uani 1 1 d .
C4 C -0.1830(6) 0.0626(7) 0.0462(3) 0.0540(18) Uani 1 1 d .
H4 H -0.2082 0.0085 0.0157 0.065 Uiso 1 1 calc R
C5 C -0.2194(7) 0.0542(8) 0.0971(4) 0.069(2) Uani 1 1 d .
H5 H -0.2688 -0.0056 0.1010 0.083 Uiso 1 1 calc R
C6 C -0.1807(7) 0.1361(8) 0.1411(3) 0.062(2) Uani 1 1 d .
H6 H -0.2041 0.1332 0.1752 0.074 Uiso 1 1 calc R
C7 C -0.1070(6) 0.2224(7) 0.1339(3) 0.0516(18) Uani 1 1 d .
H7 H -0.0804 0.2760 0.1645 0.062 Uiso 1 1 calc R
C8 C -0.0114(6) 0.1325(6) -0.1460(3) 0.0424(15) Uani 1 1 d .
C9 C -0.0711(7) 0.0433(7) -0.1813(3) 0.058(2) Uani 1 1 d .
H9 H -0.1236 -0.0008 -0.1689 0.070 Uiso 1 1 calc R
C10 C -0.0516(8) 0.0209(8) -0.2347(3) 0.071(3) Uani 1 1 d .
H10 H -0.0904 -0.0385 -0.2592 0.086 Uiso 1 1 calc R
C11 C 0.0262(8) 0.0881(8) -0.2512(3) 0.071(3) Uani 1 1 d .
H11 H 0.0413 0.0738 -0.2870 0.085 Uiso 1 1 calc R
C12 C 0.0821(6) 0.1764(7) -0.2151(3) 0.0546(19) Uani 1 1 d .
H12 H 0.1339 0.2215 -0.2276 0.065 Uiso 1 1 calc R
C13 C 0.2906(5) 0.2398(6) 0.0886(2) 0.0392(14) Uani 1 1 d .
C14 C 0.3371(5) 0.2318(6) 0.0104(3) 0.0398(14) Uani 1 1 d .
C15 C 0.2752(5) 0.2275(6) 0.1481(3) 0.0435(16) Uani 1 1 d .
C16 C 0.3437(6) 0.1624(8) 0.1912(3) 0.059(2) Uani 1 1 d .
H16 H 0.4010 0.1190 0.1833 0.070 Uiso 1 1 calc R
C17 C 0.3264(7) 0.1621(9) 0.2470(3) 0.071(3) Uani 1 1 d .
H17 H 0.3711 0.1178 0.2769 0.085 Uiso 1 1 calc R
C18 C 0.2405(7) 0.2299(8) 0.2568(3) 0.063(2) Uani 1 1 d .
H18 H 0.2277 0.2344 0.2937 0.075 Uiso 1 1 calc R
C19 C 0.1750(6) 0.2900(8) 0.2109(3) 0.0557(19) Uani 1 1 d .
H19 H 0.1167 0.3331 0.2179 0.067 Uiso 1 1 calc R
C20 C 0.3871(5) 0.2064(6) -0.0376(3) 0.0405(14) Uani 1 1 d .
C21 C 0.4853(6) 0.1458(7) -0.0304(3) 0.0543(18) Uani 1 1 d .
H21 H 0.5226 0.1195 0.0063 0.065 Uiso 1 1 calc R
C22 C 0.5267(7) 0.1252(8) -0.0781(4) 0.068(2) Uani 1 1 d .
H22 H 0.5917 0.0841 -0.0744 0.082 Uiso 1 1 calc R
C23 C 0.4693(6) 0.1669(7) -0.1312(3) 0.059(2) Uani 1 1 d .
H23 H 0.4945 0.1529 -0.1643 0.071 Uiso 1 1 calc R
C24 C 0.3740(6) 0.2298(7) -0.1353(3) 0.0504(17) Uani 1 1 d .
H24 H 0.3378 0.2596 -0.1715 0.060 Uiso 1 1 calc R
N11 N 0.2787(5) 0.6009(6) 0.0935(2) 0.0510(16) Uani 1 1 d .
O3 O 0.1948(4) 0.5661(4) 0.10709(18) 0.0481(12) Uani 1 1 d .
O4 O 0.3604(5) 0.6135(8) 0.1320(3) 0.104(2) Uani 1 1 d U
O5 O 0.2768(4) 0.6272(5) 0.04243(19) 0.0575(14) Uani 1 1 d .
N12 N 0.1582(5) 0.4925(7) -0.2265(2) 0.0640(18) Uani 1 1 d DU
O6 O 0.1995(4) 0.4354(5) -0.18188(18) 0.0571(13) Uani 1 1 d D
O7 O 0.2160(7) 0.5216(12) -0.2579(4) 0.177(4) Uani 1 1 d DU
O8 O 0.0618(5) 0.5164(8) -0.2416(2) 0.097(2) Uani 1 1 d D
O9 O 0.2942(4) 0.5377(5) -0.06494(19) 0.0525(12) Uani 1 1 d D
H9O H 0.2799 0.5817 -0.0382 0.063 Uiso 1 1 d R
C25 C 0.3687(7) 0.6013(11) -0.0928(4) 0.099(4) Uani 1 1 d D
H25A H 0.3730 0.6868 -0.0814 0.119 Uiso 1 1 calc R
H25B H 0.3416 0.5975 -0.1346 0.119 Uiso 1 1 calc R
C26 C 0.4767(9) 0.5465(14) -0.0764(6) 0.154(6) Uani 1 1 d D
H26A H 0.5188 0.5756 -0.1021 0.231 Uiso 1 1 calc R
H26B H 0.4707 0.4590 -0.0793 0.231 Uiso 1 1 calc R
H26C H 0.5113 0.5690 -0.0373 0.231 Uiso 1 1 calc RD
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'
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
O2 Dy1 O1 72.21(12) 3_565 3_565
O2 Dy1 O1 128.43(14) 3_565 .
O1 Dy1 O1 73.14(13) 3_565 .
O2 Dy1 O3 78.57(15) 3_565 .
O1 Dy1 O3 109.38(15) 3_565 .
O1 Dy1 O3 78.32(13) . .
O2 Dy1 N1 135.04(16) 3_565 .
O1 Dy1 N1 80.50(16) 3_565 .
O1 Dy1 N1 73.00(14) . .
O3 Dy1 N1 145.39(16) . .
O2 Dy1 N6 145.27(15) 3_565 .
O1 Dy1 N6 141.40(13) 3_565 .
O1 Dy1 N6 72.46(14) . .
O3 Dy1 N6 80.07(19) . .
N1 Dy1 N6 73.18(19) . .
O2 Dy1 N9 86.62(15) 3_565 .
O1 Dy1 N9 154.40(14) 3_565 .
O1 Dy1 N9 132.40(14) . .
O3 Dy1 N9 79.28(16) . .
N1 Dy1 N9 106.37(17) . .
N6 Dy1 N9 62.62(16) . .
O2 Dy1 N4 79.10(15) 3_565 .
O1 Dy1 N4 82.60(15) 3_565 .
O1 Dy1 N4 131.85(13) . .
O3 Dy1 N4 149.77(14) . .
N1 Dy1 N4 62.21(16) . .
N6 Dy1 N4 108.26(18) . .
N9 Dy1 N4 79.31(16) . .
O2 Dy1 Dy2 33.93(9) 3_565 3_565
O1 Dy1 Dy2 38.71(8) 3_565 3_565
O1 Dy1 Dy2 101.10(9) . 3_565
O3 Dy1 Dy2 89.88(12) . 3_565
N1 Dy1 Dy2 114.12(13) . 3_565
N6 Dy1 Dy2 168.93(14) . 3_565
N9 Dy1 Dy2 120.28(12) . 3_565
N4 Dy1 Dy2 82.77(12) . 3_565
O2 Dy1 Dy1 101.89(10) 3_565 3_565
O1 Dy1 Dy1 37.25(8) 3_565 3_565
O1 Dy1 Dy1 35.89(8) . 3_565
O3 Dy1 Dy1 94.31(11) . 3_565
N1 Dy1 Dy1 73.38(12) . 3_565
N6 Dy1 Dy1 106.74(11) . 3_565
N9 Dy1 Dy1 168.23(11) . 3_565
N4 Dy1 Dy1 110.06(11) . 3_565
Dy2 Dy1 Dy1 69.134(9) 3_565 3_565
O2 Dy2 O6 79.94(15) . .
O2 Dy2 N2 86.13(17) . .
O6 Dy2 N2 138.37(17) . .
O2 Dy2 O1 70.88(12) . .
O6 Dy2 O1 135.55(16) . .
N2 Dy2 O1 73.07(15) . .
O2 Dy2 O9 101.89(17) . .
O6 Dy2 O9 76.41(17) . .
N2 Dy2 O9 145.15(15) . .
O1 Dy2 O9 77.67(14) . .
O2 Dy2 N7 141.76(15) . .
O6 Dy2 N7 135.19(17) . .
N2 Dy2 N7 74.90(18) . .
O1 Dy2 N7 71.92(15) . .
O9 Dy2 N7 78.37(18) . .
O2 Dy2 N10 155.45(14) . .
O6 Dy2 N10 76.50(16) . .
N2 Dy2 N10 107.07(18) . .
O1 Dy2 N10 132.25(13) . .
O9 Dy2 N10 79.29(17) . .
N7 Dy2 N10 62.76(16) . .
O2 Dy2 N5 87.93(16) . .
O6 Dy2 N5 77.57(18) . .
N2 Dy2 N5 62.80(16) . .
O1 Dy2 N5 132.12(15) . .
O9 Dy2 N5 150.01(16) . .
N7 Dy2 N5 111.07(18) . .
N10 Dy2 N5 80.38(16) . .
O2 Dy2 Dy1 33.97(9) . 3_565
O6 Dy2 Dy1 110.32(12) . 3_565
N2 Dy2 Dy1 73.57(13) . 3_565
O1 Dy2 Dy1 37.33(8) . 3_565
O9 Dy2 Dy1 94.21(12) . 3_565
N7 Dy2 Dy1 107.92(13) . 3_565
N10 Dy2 Dy1 169.41(11) . 3_565
N5 Dy2 Dy1 108.68(12) . 3_565
Dy1 O1 Dy2 103.96(12) 3_565 .
Dy1 O1 Dy1 106.86(13) 3_565 .
Dy2 O1 Dy1 125.45(17) . .
Dy1 O1 H1O 106.4 3_565 .
Dy2 O1 H1O 106.4 . .
Dy1 O1 H1O 106.4 . .
Dy2 O2 Dy1 112.09(14) . 3_565
Dy2 O2 H2O 115.9 . .
Dy1 O2 H2O 115.9 3_565 .
C1 N1 N2 105.4(5) . .
C1 N1 Dy1 127.1(4) . .
N2 N1 Dy1 127.4(4) . .
C2 N2 N1 105.8(5) . .
C2 N2 Dy2 126.8(4) . .
N1 N2 Dy2 127.4(4) . .
C1 N3 C2 100.8(5) . .
C7 N4 C3 116.7(6) . .
C7 N4 Dy1 124.6(4) . .
C3 N4 Dy1 118.7(4) . .
C12 N5 C8 116.6(6) . .
C12 N5 Dy2 125.5(5) . .
C8 N5 Dy2 117.6(4) . .
C13 N6 N7 105.8(5) . .
C13 N6 Dy1 126.5(4) . .
N7 N6 Dy1 127.0(4) . .
C14 N7 N6 105.9(5) . .
C14 N7 Dy2 125.8(4) . .
N6 N7 Dy2 126.9(4) . .
C13 N8 C14 100.8(5) . .
C19 N9 C15 115.9(5) . .
C19 N9 Dy1 124.8(5) . .
C15 N9 Dy1 119.3(4) . .
C24 N10 C20 116.8(6) . .
C24 N10 Dy2 125.5(5) . .
C20 N10 Dy2 117.5(4) . .
N1 C1 N3 114.6(5) . .
N1 C1 C3 118.3(5) . .
N3 C1 C3 127.1(6) . .
N2 C2 N3 113.4(5) . .
N2 C2 C8 118.2(6) . .
N3 C2 C8 128.4(6) . .
N4 C3 C4 122.3(6) . .
N4 C3 C1 113.5(5) . .
C4 C3 C1 124.2(6) . .
C3 C4 C5 119.1(7) . .
C3 C4 H4 120.5 . .
C5 C4 H4 120.5 . .
C6 C5 C4 118.7(7) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C7 C6 C5 119.0(7) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
N4 C7 C6 124.2(7) . .
N4 C7 H7 117.9 . .
C6 C7 H7 117.9 . .
N5 C8 C9 122.6(6) . .
N5 C8 C2 114.3(6) . .
C9 C8 C2 123.1(6) . .
C10 C9 C8 119.1(7) . .
C10 C9 H9 120.4 . .
C8 C9 H9 120.4 . .
C11 C10 C9 118.4(7) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C12 120.3(7) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
N5 C12 C11 122.9(7) . .
N5 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
N6 C13 N8 113.7(5) . .
N6 C13 C15 117.5(6) . .
N8 C13 C15 128.8(5) . .
N7 C14 N8 113.9(6) . .
N7 C14 C20 118.4(5) . .
N8 C14 C20 127.7(6) . .
N9 C15 C16 123.1(6) . .
N9 C15 C13 113.4(5) . .
C16 C15 C13 123.4(7) . .
C15 C16 C17 119.3(8) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 118.1(7) . .
C18 C17 H17 121.0 . .
C16 C17 H17 121.0 . .
C19 C18 C17 118.6(7) . .
C19 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
N9 C19 C18 124.9(8) . .
N9 C19 H19 117.5 . .
C18 C19 H19 117.5 . .
N10 C20 C21 122.2(6) . .
N10 C20 C14 114.6(6) . .
C21 C20 C14 123.2(6) . .
C22 C21 C20 119.4(7) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C23 C22 C21 118.2(7) . .
C23 C22 H22 120.9 . .
C21 C22 H22 120.9 . .
C22 C23 C24 119.7(7) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
N10 C24 C23 123.6(7) . .
N10 C24 H24 118.2 . .
C23 C24 H24 118.2 . .
O4 N11 O5 121.2(6) . .
O4 N11 O3 118.3(6) . .
O5 N11 O3 120.4(5) . .
N11 O3 Dy1 132.7(4) . .
O7 N12 O8 118.9(7) . .
O7 N12 O6 117.5(7) . .
O8 N12 O6 123.5(6) . .
N12 O6 Dy2 137.2(4) . .
C25 O9 Dy2 136.4(5) . .
C25 O9 H9O 110.4 . .
Dy2 O9 H9O 108.6 . .
O9 C25 C26 111.2(9) . .
O9 C25 H25A 109.4 . .
C26 C25 H25A 109.4 . .
O9 C25 H25B 109.4 . .
C26 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.251(4) 3_565
Dy1 O1 2.332(3) 3_565
Dy1 O1 2.408(3) .
Dy1 O3 2.409(4) .
Dy1 N1 2.416(5) .
Dy1 N6 2.420(5) .
Dy1 N9 2.646(5) .
Dy1 N4 2.674(5) .
Dy1 Dy2 3.7319(4) 3_565
Dy1 Dy1 3.8071(5) 3_565
Dy2 O2 2.248(4) .
Dy2 O6 2.382(4) .
Dy2 N2 2.394(5) .
Dy2 O1 2.405(3) .
Dy2 O9 2.411(4) .
Dy2 N7 2.434(5) .
Dy2 N10 2.680(5) .
Dy2 N5 2.680(6) .
Dy2 Dy1 3.7319(4) 3_565
O1 Dy1 2.332(3) 3_565
O1 H1O 0.8499 .
O2 Dy1 2.251(4) 3_565
O2 H2O 0.8501 .
N1 C1 1.332(8) .
N1 N2 1.356(6) .
N2 C2 1.349(8) .
N3 C1 1.349(8) .
N3 C2 1.350(8) .
N4 C7 1.340(8) .
N4 C3 1.370(8) .
N5 C12 1.342(8) .
N5 C8 1.364(8) .
N6 C13 1.334(7) .
N6 N7 1.357(7) .
N7 C14 1.324(8) .
N8 C13 1.348(8) .
N8 C14 1.355(7) .
N9 C19 1.341(8) .
N9 C15 1.365(8) .
N10 C24 1.330(8) .
N10 C20 1.370(8) .
C1 C3 1.459(9) .
C2 C8 1.453(8) .
C3 C4 1.383(9) .
C4 C5 1.397(10) .
C4 H4 0.9300 .
C5 C6 1.373(11) .
C5 H5 0.9300 .
C6 C7 1.373(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.388(9) .
C9 C10 1.372(10) .
C9 H9 0.9300 .
C10 C11 1.368(12) .
C10 H10 0.9300 .
C11 C12 1.370(11) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C15 1.479(8) .
C14 C20 1.461(8) .
C15 C16 1.374(9) .
C16 C17 1.395(11) .
C16 H16 0.9300 .
C17 C18 1.391(12) .
C17 H17 0.9300 .
C18 C19 1.370(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C21 1.392(9) .
C21 C22 1.380(10) .
C21 H21 0.9300 .
C22 C23 1.374(11) .
C22 H22 0.9300 .
C23 C24 1.382(10) .
C23 H23 0.9300 .
C24 H24 0.9300 .
N11 O4 1.217(8) .
N11 O5 1.240(7) .
N11 O3 1.252(7) .
N12 O7 1.213(7) .
N12 O8 1.225(6) .
N12 O6 1.232(6) .
O9 C25 1.460(7) .
O9 H9O 0.8500 .
C25 C26 1.469(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
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
O1 H1O O5 0.85 2.01 2.796(6) 153.4
O2 H2O O8 0.85 2.10 2.775(6) 135.5
O9 H9O O5 0.85 1.99 2.788(6) 156.6
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_1
_geom_torsion_site_symmetry_4
O2 Dy2 O1 Dy1 6.85(14) . 3_565
O6 Dy2 O1 Dy1 58.7(3) . 3_565
N2 Dy2 O1 Dy1 -84.92(17) . 3_565
O9 Dy2 O1 Dy1 114.24(18) . 3_565
N7 Dy2 O1 Dy1 -164.1(2) . 3_565
N10 Dy2 O1 Dy1 177.14(16) . 3_565
N5 Dy2 O1 Dy1 -61.7(2) . 3_565
O2 Dy2 O1 Dy1 129.8(2) . .
O6 Dy2 O1 Dy1 -178.33(19) . .
N2 Dy2 O1 Dy1 38.02(19) . .
O9 Dy2 O1 Dy1 -122.8(2) . .
N7 Dy2 O1 Dy1 -41.2(2) . .
N10 Dy2 O1 Dy1 -59.9(3) . .
N5 Dy2 O1 Dy1 61.2(3) . .
Dy1 Dy2 O1 Dy1 122.9(2) 3_565 .
O2 Dy1 O1 Dy1 -49.6(2) 3_565 3_565
O1 Dy1 O1 Dy1 0.0 3_565 3_565
O3 Dy1 O1 Dy1 -114.63(18) . 3_565
N1 Dy1 O1 Dy1 84.97(18) . 3_565
N6 Dy1 O1 Dy1 162.2(2) . 3_565
N9 Dy1 O1 Dy1 -178.14(17) . 3_565
N4 Dy1 O1 Dy1 63.1(2) . 3_565
Dy2 Dy1 O1 Dy1 -27.08(14) 3_565 3_565
O2 Dy1 O1 Dy2 -171.29(15) 3_565 .
O1 Dy1 O1 Dy2 -121.7(2) 3_565 .
O3 Dy1 O1 Dy2 123.7(2) . .
N1 Dy1 O1 Dy2 -36.7(2) . .
N6 Dy1 O1 Dy2 40.5(2) . .
N9 Dy1 O1 Dy2 60.2(3) . .
N4 Dy1 O1 Dy2 -58.6(3) . .
Dy2 Dy1 O1 Dy2 -148.76(15) 3_565 .
Dy1 Dy1 O1 Dy2 -121.7(2) 3_565 .
O6 Dy2 O2 Dy1 -153.4(2) . 3_565
N2 Dy2 O2 Dy1 65.98(19) . 3_565
O1 Dy2 O2 Dy1 -7.43(15) . 3_565
O9 Dy2 O2 Dy1 -79.74(19) . 3_565
N7 Dy2 O2 Dy1 6.5(4) . 3_565
N10 Dy2 O2 Dy1 -170.0(3) . 3_565
N5 Dy2 O2 Dy1 128.9(2) . 3_565
O2 Dy1 N1 C1 -30.3(6) 3_565 .
O1 Dy1 N1 C1 -83.0(5) 3_565 .
O1 Dy1 N1 C1 -158.2(6) . .
O3 Dy1 N1 C1 166.5(5) . .
N6 Dy1 N1 C1 125.5(6) . .
N9 Dy1 N1 C1 71.7(6) . .
N4 Dy1 N1 C1 3.6(5) . .
Dy2 Dy1 N1 C1 -63.4(6) 3_565 .
Dy1 Dy1 N1 C1 -120.6(6) 3_565 .
O2 Dy1 N1 N2 145.5(4) 3_565 .
O1 Dy1 N1 N2 92.8(5) 3_565 .
O1 Dy1 N1 N2 17.6(5) . .
O3 Dy1 N1 N2 -17.7(7) . .
N6 Dy1 N1 N2 -58.7(5) . .
N9 Dy1 N1 N2 -112.6(5) . .
N4 Dy1 N1 N2 179.4(6) . .
Dy2 Dy1 N1 N2 112.4(5) 3_565 .
Dy1 Dy1 N1 N2 55.2(5) 3_565 .
C1 N1 N2 C2 -1.2(7) . .
Dy1 N1 N2 C2 -177.7(4) . .
C1 N1 N2 Dy2 -178.8(4) . .
Dy1 N1 N2 Dy2 4.6(7) . .
O2 Dy2 N2 C2 88.3(5) . .
O6 Dy2 N2 C2 18.1(7) . .
O1 Dy2 N2 C2 159.5(6) . .
O9 Dy2 N2 C2 -166.4(5) . .
N7 Dy2 N2 C2 -125.2(6) . .
N10 Dy2 N2 C2 -70.6(5) . .
N5 Dy2 N2 C2 -1.4(5) . .
Dy1 Dy2 N2 C2 120.4(5) 3_565 .
O2 Dy2 N2 N1 -94.6(5) . .
O6 Dy2 N2 N1 -164.7(4) . .
O1 Dy2 N2 N1 -23.4(5) . .
O9 Dy2 N2 N1 10.8(7) . .
N7 Dy2 N2 N1 51.9(5) . .
N10 Dy2 N2 N1 106.5(5) . .
N5 Dy2 N2 N1 175.8(6) . .
Dy1 Dy2 N2 N1 -62.4(5) 3_565 .
O2 Dy1 N4 C7 -24.2(5) 3_565 .
O1 Dy1 N4 C7 -97.5(5) 3_565 .
O1 Dy1 N4 C7 -156.9(5) . .
O3 Dy1 N4 C7 18.8(7) . .
N1 Dy1 N4 C7 179.4(6) . .
N6 Dy1 N4 C7 120.6(5) . .
N9 Dy1 N4 C7 64.4(5) . .
Dy2 Dy1 N4 C7 -58.4(5) 3_565 .
Dy1 Dy1 N4 C7 -123.0(5) 3_565 .
O2 Dy1 N4 C3 153.5(5) 3_565 .
O1 Dy1 N4 C3 80.3(5) 3_565 .
O1 Dy1 N4 C3 20.9(5) . .
O3 Dy1 N4 C3 -163.5(4) . .
N1 Dy1 N4 C3 -2.8(4) . .
N6 Dy1 N4 C3 -61.6(5) . .
N9 Dy1 N4 C3 -117.9(5) . .
Dy2 Dy1 N4 C3 119.3(5) 3_565 .
Dy1 Dy1 N4 C3 54.7(5) 3_565 .
O2 Dy2 N5 C12 91.3(6) . .
O6 Dy2 N5 C12 11.2(6) . .
N2 Dy2 N5 C12 178.0(6) . .
O1 Dy2 N5 C12 153.0(5) . .
O9 Dy2 N5 C12 -19.1(8) . .
N7 Dy2 N5 C12 -122.7(6) . .
N10 Dy2 N5 C12 -67.0(6) . .
Dy1 Dy2 N5 C12 118.7(6) 3_565 .
O2 Dy2 N5 C8 -82.2(5) . .
O6 Dy2 N5 C8 -162.3(5) . .
N2 Dy2 N5 C8 4.6(4) . .
O1 Dy2 N5 C8 -20.5(5) . .
O9 Dy2 N5 C8 167.4(4) . .
N7 Dy2 N5 C8 63.8(5) . .
N10 Dy2 N5 C8 119.5(5) . .
Dy1 Dy2 N5 C8 -54.8(5) 3_565 .
O2 Dy1 N6 C13 37.9(7) 3_565 .
O1 Dy1 N6 C13 -160.6(5) 3_565 .
O1 Dy1 N6 C13 171.4(6) . .
O3 Dy1 N6 C13 90.6(6) . .
N1 Dy1 N6 C13 -111.6(6) . .
N9 Dy1 N6 C13 7.6(5) . .
N4 Dy1 N6 C13 -59.4(6) . .
Dy2 Dy1 N6 C13 115.7(6) 3_565 .
Dy1 Dy1 N6 C13 -177.8(5) 3_565 .
O2 Dy1 N6 N7 -153.5(5) 3_565 .
O1 Dy1 N6 N7 7.9(7) 3_565 .
O1 Dy1 N6 N7 -20.1(5) . .
O3 Dy1 N6 N7 -100.8(6) . .
N1 Dy1 N6 N7 57.0(5) . .
N9 Dy1 N6 N7 176.2(6) . .
N4 Dy1 N6 N7 109.2(5) . .
Dy2 Dy1 N6 N7 -75.7(9) 3_565 .
Dy1 Dy1 N6 N7 -9.3(6) 3_565 .
C13 N6 N7 C14 0.0(7) . .
Dy1 N6 N7 C14 -170.4(4) . .
C13 N6 N7 Dy2 167.3(4) . .
Dy1 N6 N7 Dy2 -3.2(8) . .
O2 Dy2 N7 C14 175.0(5) . .
O6 Dy2 N7 C14 -33.7(7) . .
N2 Dy2 N7 C14 112.1(6) . .
O1 Dy2 N7 C14 -171.1(6) . .
O9 Dy2 N7 C14 -90.5(6) . .
N10 Dy2 N7 C14 -6.6(5) . .
N5 Dy2 N7 C14 59.8(6) . .
Dy1 Dy2 N7 C14 178.8(5) 3_565 .
O2 Dy2 N7 N6 10.2(7) . .
O6 Dy2 N7 N6 161.5(5) . .
N2 Dy2 N7 N6 -52.7(5) . .
O1 Dy2 N7 N6 24.1(5) . .
O9 Dy2 N7 N6 104.7(6) . .
N10 Dy2 N7 N6 -171.4(6) . .
N5 Dy2 N7 N6 -105.0(5) . .
Dy1 Dy2 N7 N6 14.0(6) 3_565 .
O2 Dy1 N9 C19 10.4(6) 3_565 .
O1 Dy1 N9 C19 -23.4(8) 3_565 .
O1 Dy1 N9 C19 152.5(5) . .
O3 Dy1 N9 C19 89.4(6) . .
N1 Dy1 N9 C19 -125.8(5) . .
N6 Dy1 N9 C19 173.7(6) . .
N4 Dy1 N9 C19 -69.2(6) . .
Dy2 Dy1 N9 C19 5.9(6) 3_565 .
Dy1 Dy1 N9 C19 147.2(5) 3_565 .
O2 Dy1 N9 C15 -168.6(5) 3_565 .
O1 Dy1 N9 C15 157.7(4) 3_565 .
O1 Dy1 N9 C15 -26.4(5) . .
O3 Dy1 N9 C15 -89.6(5) . .
N1 Dy1 N9 C15 55.3(5) . .
N6 Dy1 N9 C15 -5.3(4) . .
N4 Dy1 N9 C15 111.9(5) . .
Dy2 Dy1 N9 C15 -173.1(4) 3_565 .
Dy1 Dy1 N9 C15 -31.8(9) 3_565 .
O2 Dy2 N10 C24 3.5(8) . .
O6 Dy2 N10 C24 -13.3(5) . .
N2 Dy2 N10 C24 123.6(5) . .
O1 Dy2 N10 C24 -154.0(5) . .
O9 Dy2 N10 C24 -91.7(5) . .
N7 Dy2 N10 C24 -174.1(6) . .
N5 Dy2 N10 C24 66.1(5) . .
Dy1 Dy2 N10 C24 -144.5(5) 3_565 .
O2 Dy2 N10 C20 177.9(4) . .
O6 Dy2 N10 C20 161.2(5) . .
N2 Dy2 N10 C20 -61.9(5) . .
O1 Dy2 N10 C20 20.5(5) . .
O9 Dy2 N10 C20 82.7(4) . .
N7 Dy2 N10 C20 0.4(4) . .
N5 Dy2 N10 C20 -119.4(5) . .
Dy1 Dy2 N10 C20 29.9(10) 3_565 .
N2 N1 C1 N3 0.2(8) . .
Dy1 N1 C1 N3 176.7(4) . .
N2 N1 C1 C3 179.5(5) . .
Dy1 N1 C1 C3 -4.0(9) . .
C2 N3 C1 N1 1.0(8) . .
C2 N3 C1 C3 -178.3(6) . .
N1 N2 C2 N3 2.0(8) . .
Dy2 N2 C2 N3 179.6(4) . .
N1 N2 C2 C8 -179.4(6) . .
Dy2 N2 C2 C8 -1.7(9) . .
C1 N3 C2 N2 -1.8(8) . .
C1 N3 C2 C8 179.7(7) . .
C7 N4 C3 C4 1.3(10) . .
Dy1 N4 C3 C4 -176.7(5) . .
C7 N4 C3 C1 -179.9(6) . .
Dy1 N4 C3 C1 2.2(7) . .
N1 C1 C3 N4 0.8(9) . .
N3 C1 C3 N4 -180.0(6) . .
N1 C1 C3 C4 179.6(7) . .
N3 C1 C3 C4 -1.2(11) . .
N4 C3 C4 C5 -0.6(11) . .
C1 C3 C4 C5 -179.3(7) . .
C3 C4 C5 C6 0.3(13) . .
C4 C5 C6 C7 -0.7(14) . .
C3 N4 C7 C6 -1.7(11) . .
Dy1 N4 C7 C6 176.1(6) . .
C5 C6 C7 N4 1.4(13) . .
C12 N5 C8 C9 -0.8(10) . .
Dy2 N5 C8 C9 173.2(6) . .
C12 N5 C8 C2 178.9(6) . .
Dy2 N5 C8 C2 -7.0(7) . .
N2 C2 C8 N5 5.9(9) . .
N3 C2 C8 N5 -175.6(7) . .
N2 C2 C8 C9 -174.3(7) . .
N3 C2 C8 C9 4.1(12) . .
N5 C8 C9 C10 1.0(12) . .
C2 C8 C9 C10 -178.8(7) . .
C8 C9 C10 C11 -0.1(13) . .
C9 C10 C11 C12 -0.8(14) . .
C8 N5 C12 C11 -0.1(11) . .
Dy2 N5 C12 C11 -173.6(6) . .
C10 C11 C12 N5 0.9(14) . .
N7 N6 C13 N8 -0.2(8) . .
Dy1 N6 C13 N8 170.3(4) . .
N7 N6 C13 C15 -179.7(6) . .
Dy1 N6 C13 C15 -9.2(9) . .
C14 N8 C13 N6 0.3(7) . .
C14 N8 C13 C15 179.7(7) . .
N6 N7 C14 N8 0.1(8) . .
Dy2 N7 C14 N8 -167.3(4) . .
N6 N7 C14 C20 179.4(6) . .
Dy2 N7 C14 C20 12.0(9) . .
C13 N8 C14 N7 -0.3(8) . .
C13 N8 C14 C20 -179.5(6) . .
C19 N9 C15 C16 1.6(10) . .
Dy1 N9 C15 C16 -179.4(6) . .
C19 N9 C15 C13 -175.8(6) . .
Dy1 N9 C15 C13 3.2(7) . .
N6 C13 C15 N9 3.1(9) . .
N8 C13 C15 N9 -176.3(6) . .
N6 C13 C15 C16 -174.3(7) . .
N8 C13 C15 C16 6.3(11) . .
N9 C15 C16 C17 -1.1(11) . .
C13 C15 C16 C17 176.1(7) . .
C15 C16 C17 C18 -0.9(12) . .
C16 C17 C18 C19 2.3(13) . .
C15 N9 C19 C18 -0.1(11) . .
Dy1 N9 C19 C18 -179.1(6) . .
C17 C18 C19 N9 -1.8(13) . .
C24 N10 C20 C21 1.4(10) . .
Dy2 N10 C20 C21 -173.5(5) . .
C24 N10 C20 C14 179.6(6) . .
Dy2 N10 C20 C14 4.7(7) . .
N7 C14 C20 N10 -10.3(9) . .
N8 C14 C20 N10 168.9(6) . .
N7 C14 C20 C21 167.9(7) . .
N8 C14 C20 C21 -13.0(11) . .
N10 C20 C21 C22 -2.1(11) . .
C14 C20 C21 C22 179.8(7) . .
C20 C21 C22 C23 0.7(12) . .
C21 C22 C23 C24 1.3(13) . .
C20 N10 C24 C23 0.7(10) . .
Dy2 N10 C24 C23 175.2(6) . .
C22 C23 C24 N10 -2.1(12) . .
O4 N11 O3 Dy1 -132.3(7) . .
O5 N11 O3 Dy1 51.1(9) . .
O2 Dy1 O3 N11 -174.4(6) 3_565 .
O1 Dy1 O3 N11 -108.1(6) 3_565 .
O1 Dy1 O3 N11 -40.8(6) . .
N1 Dy1 O3 N11 -6.4(7) . .
N6 Dy1 O3 N11 33.1(6) . .
N9 Dy1 O3 N11 96.9(6) . .
N4 Dy1 O3 N11 142.5(5) . .
Dy2 Dy1 O3 N11 -142.2(6) 3_565 .
Dy1 Dy1 O3 N11 -73.1(6) 3_565 .
O7 N12 O6 Dy2 164.0(9) . .
O8 N12 O6 Dy2 -19.2(13) . .
O2 Dy2 O6 N12 -2.0(7) . .
N2 Dy2 O6 N12 70.4(8) . .
O1 Dy2 O6 N12 -51.0(8) . .
O9 Dy2 O6 N12 -106.9(8) . .
N7 Dy2 O6 N12 -164.4(7) . .
N10 Dy2 O6 N12 171.0(8) . .
N5 Dy2 O6 N12 88.1(8) . .
Dy1 Dy2 O6 N12 -17.4(8) 3_565 .
O2 Dy2 O9 C25 -84.9(8) . .
O6 Dy2 O9 C25 -8.4(8) . .
N2 Dy2 O9 C25 174.7(7) . .
O1 Dy2 O9 C25 -152.0(8) . .
N7 Dy2 O9 C25 134.2(8) . .
N10 Dy2 O9 C25 70.1(8) . .
N5 Dy2 O9 C25 22.0(9) . .
Dy1 Dy2 O9 C25 -118.3(8) 3_565 .
Dy2 O9 C25 C26 -100.1(10) . .
