#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:57:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179460 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/57/4335778.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_4335778
loop_
_publ_author_name
'Silvia Titos-Padilla'
'José Ruiz'
'Juan Manuel Herrera'
'Euan K. Brechin'
'Wolfgang Wersndorfer'
'Francesc Lloret'
'Enrique Colacio'
_publ_section_title
;
 Dilution-Triggered SMM Behavior under Zero Field in a Luminescent Zn2Dy2
 Tetranuclear Complex Incorporating Carbonato-Bridging Ligands Derived
 from Atmospheric CO2 Fixation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9620
_journal_page_last               9626
_journal_paper_doi               10.1021/ic401378k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C56 H90 Dy0.19 N8 O24 Y1.81 Zn2'
_chemical_formula_weight         1581.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.062(5)
_cell_angle_beta                 104.528(5)
_cell_angle_gamma                99.199(5)
_cell_formula_units_Z            1
_cell_length_a                   10.992(5)
_cell_length_b                   12.342(5)
_cell_length_c                   14.176(5)
_cell_measurement_reflns_used    7615
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.7295
_cell_measurement_theta_min      2.3075
_cell_volume                     1669.4(12)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.560
_exptl_absorpt_correction_T_max  0.6205
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             817
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0324
_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)+(0.0438P)²+1.3146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                5067
_reflns_number_total             5830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401378k_si_002.cif
_cod_data_source_block           ec499_pr
_cod_database_code               4335778
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_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
Zn1 Zn -0.12359(3) 0.14086(3) 0.29728(3) 0.02504(12) Uani 1 1 d . A .
Y1 Y 0.12236(2) 0.39407(2) 0.494867(19) 0.0170(3) Uani 0.906(2) 1 d P . .
Dy1 Dy 0.12236(2) 0.39407(2) 0.494867(19) 0.067(3) Uani 0.094(2) 1 d P . .
C1A C 0.1517(3) 0.4606(3) 0.7600(2) 0.0338(7) Uani 1 1 d . . .
H1A1 H 0.1106 0.5029 0.8084 0.051 Uiso 1 1 calc R . .
H1A2 H 0.2276 0.5161 0.7652 0.051 Uiso 1 1 calc R . .
H1A3 H 0.1773 0.3980 0.7786 0.051 Uiso 1 1 calc R . .
C3A C -0.0406(3) 0.3074(3) 0.6289(2) 0.0244(6) Uani 1 1 d . . .
C4A C -0.0666(3) 0.2071(3) 0.5329(2) 0.0239(6) Uani 1 1 d . A .
C6A C -0.1628(3) 0.1035(3) 0.5118(2) 0.0298(7) Uani 1 1 d . . .
C7A C -0.2347(3) 0.1072(3) 0.5804(3) 0.0388(8) Uani 1 1 d . . .
H7A H -0.3004 0.0388 0.5635 0.047 Uiso 1 1 calc R . .
C8A C -0.2117(3) 0.2091(3) 0.6727(3) 0.0375(8) Uani 1 1 d . . .
C9A C -0.2931(4) 0.2130(4) 0.7449(3) 0.0538(11) Uani 1 1 d . . .
H9A1 H -0.3694 0.2368 0.7198 0.081 Uiso 1 1 calc R . .
H9A2 H -0.2423 0.2702 0.8168 0.081 Uiso 1 1 calc R . .
H9A3 H -0.3191 0.1343 0.7437 0.081 Uiso 1 1 calc R . .
C1OA C -0.1102(3) 0.3094(3) 0.6974(2) 0.0307(7) Uani 1 1 d . . .
H1OA H -0.0895 0.3780 0.7608 0.037 Uiso 1 1 calc R . .
C11A C -0.1749(3) -0.0109(3) 0.4204(3) 0.0380(8) Uani 1 1 d . . .
H11A H -0.2272 -0.0780 0.4260 0.046 Uiso 1 1 calc R . .
H11B H -0.0884 -0.0225 0.4266 0.046 Uiso 1 1 calc R . .
C13A C -0.3750(3) -0.0214(3) 0.2952(3) 0.0361(8) Uani 1 1 d . . .
H13A H -0.4170 -0.0287 0.2243 0.054 Uiso 1 1 calc R . .
H13B H -0.3829 0.0504 0.3470 0.054 Uiso 1 1 calc R . .
H13C H -0.4159 -0.0907 0.3034 0.054 Uiso 1 1 calc R . .
C14A C -0.2220(3) -0.1233(3) 0.2319(3) 0.0464(9) Uani 1 1 d . . .
H14A H -0.2802 -0.1399 0.1613 0.056 Uiso 1 1 calc R . .
H14B H -0.2477 -0.1918 0.2479 0.056 Uiso 1 1 calc R . .
C15A C -0.0817(4) -0.1077(3) 0.2311(3) 0.0495(10) Uani 1 1 d . A .
H15A H -0.0265 -0.1066 0.2969 0.059 Uiso 1 1 calc R . .
H15B H -0.0789 -0.1765 0.1715 0.059 Uiso 1 1 calc R . .
C17A C 0.1125(4) 0.0451(4) 0.2740(5) 0.0851(19) Uani 1 1 d . A .
H17A H 0.1514 -0.0131 0.2363 0.128 Uiso 1 1 calc R . .
H17B H 0.1332 0.0539 0.3468 0.128 Uiso 1 1 calc R . .
H17C H 0.1460 0.1215 0.2734 0.128 Uiso 1 1 calc R . .
C18A C -0.0276(6) 0.0133(5) 0.1206(4) 0.0318(17) Uani 0.593(10) 1 d P A 1
H18A H 0.0395 0.0854 0.1375 0.038 Uiso 0.593(10) 1 calc PR A 1
H18B H -0.0046 -0.0558 0.0770 0.038 Uiso 0.593(10) 1 calc PR A 1
C18B C -0.1109(9) -0.0647(7) 0.0920(6) 0.034(3) Uani 0.407(10) 1 d P A 2
H18C H -0.0554 -0.1000 0.0535 0.040 Uiso 0.407(10) 1 calc PR A 2
H18D H -0.1860 -0.1289 0.0777 0.040 Uiso 0.407(10) 1 calc PR A 2
C19A C -0.1506(5) 0.0182(4) 0.0595(3) 0.0586(12) Uani 1 1 d . . .
H19A H -0.2118 -0.0615 0.0274 0.070 Uiso 1 1 calc R A 1
H19B H -0.1385 0.0382 0.0017 0.070 Uiso 1 1 calc R A 1
C21A C -0.3518(3) 0.0576(3) 0.0789(3) 0.0469(10) Uani 1 1 d . . .
H21A H -0.3838 0.0482 0.0061 0.070 Uiso 1 1 calc R A .
H21B H -0.3888 0.1132 0.1220 0.070 Uiso 1 1 calc R . .
H21C H -0.3762 -0.0192 0.0815 0.070 Uiso 1 1 calc R . .
C22A C -0.1798(3) 0.2200(3) 0.1083(2) 0.0318(7) Uani 1 1 d . . .
H22A H -0.2187 0.2747 0.1516 0.038 Uiso 1 1 calc R A .
H22B H -0.2240 0.2031 0.0341 0.038 Uiso 1 1 calc R . .
C23A C -0.0390(3) 0.2850(3) 0.1377(2) 0.0295(7) Uani 1 1 d . A .
C24A C 0.0478(3) 0.3248(2) 0.2418(2) 0.0239(6) Uani 1 1 d . . .
C26A C 0.1690(3) 0.4070(2) 0.2706(2) 0.0238(6) Uani 1 1 d . A .
C28A C 0.3633(3) 0.5418(3) 0.4163(3) 0.0331(7) Uani 1 1 d . A .
H28A H 0.4181 0.5060 0.3785 0.050 Uiso 1 1 calc R . .
H28B H 0.4042 0.5664 0.4918 0.050 Uiso 1 1 calc R . .
H28C H 0.3509 0.6110 0.4031 0.050 Uiso 1 1 calc R . .
C29A C 0.2098(3) 0.4377(3) 0.1971(2) 0.0301(7) Uani 1 1 d . . .
H29A H 0.2930 0.4886 0.2180 0.036 Uiso 1 1 calc R A .
C30A C 0.1265(3) 0.3924(3) 0.0915(2) 0.0344(7) Uani 1 1 d . A .
C31A C 0.1714(4) 0.4256(4) 0.0102(3) 0.0502(10) Uani 1 1 d . . .
H31A H 0.2320 0.3816 -0.0103 0.075 Uiso 1 1 calc R A .
H31B H 0.2135 0.5107 0.0413 0.075 Uiso 1 1 calc R . .
H31C H 0.0972 0.4055 -0.0520 0.075 Uiso 1 1 calc R . .
C32A C 0.0031(3) 0.3188(3) 0.0641(2) 0.0369(8) Uani 1 1 d . . .
H32A H -0.0542 0.2906 -0.0056 0.044 Uiso 1 1 calc R A .
N12A N -0.2351(2) -0.0142(2) 0.3120(2) 0.0303(6) Uani 1 1 d . . .
N16A N -0.0292(3) 0.0039(3) 0.2216(2) 0.0499(8) Uani 1 1 d . . .
N20A N -0.2082(2) 0.1049(2) 0.1208(2) 0.0321(6) Uani 1 1 d . A .
O2A O 0.06068(19) 0.40728(17) 0.65131(15) 0.0262(5) Uani 1 1 d . . .
O5A O -0.00170(18) 0.20832(17) 0.46416(15) 0.0233(4) Uani 1 1 d . . .
O25A O 0.01859(19) 0.29238(18) 0.31564(15) 0.0267(5) Uani 1 1 d . A .
O27A O 0.23846(19) 0.45486(18) 0.37937(15) 0.0283(5) Uani 1 1 d . . .
N1B N 0.3336(2) 0.2876(3) 0.5540(2) 0.0367(7) Uani 1 1 d . . .
O1B O 0.2749(2) 0.32876(19) 0.61872(18) 0.0362(5) Uani 1 1 d . A .
O2B O 0.2989(3) 0.3021(3) 0.4680(2) 0.0536(7) Uani 1 1 d . A .
O3B O 0.4185(2) 0.2378(2) 0.5716(2) 0.0508(7) Uani 1 1 d . A .
C1C C 0.2117(3) 0.6445(3) 0.6126(2) 0.0243(6) Uani 1 1 d . . .
O1C O -0.24902(19) 0.24338(17) 0.32848(16) 0.0271(5) Uani 1 1 d . . .
O2C O -0.09861(18) 0.40970(17) 0.46283(15) 0.0248(4) Uani 1 1 d . . .
O3C O 0.28443(18) 0.57386(17) 0.62347(15) 0.0263(5) Uani 1 1 d . A .
C1M C 0.4119(4) 0.2295(3) 0.2412(3) 0.0481(9) Uani 1 1 d . . .
H1M1 H 0.4535 0.1657 0.2349 0.072 Uiso 1 1 calc R . .
H1M2 H 0.3242 0.1970 0.1912 0.072 Uiso 1 1 calc R . .
H1M3 H 0.4098 0.2660 0.3129 0.072 Uiso 1 1 calc R . .
O1M O 0.4840(2) 0.3188(2) 0.21833(19) 0.0467(6) Uani 1 1 d . . .
H1M H 0.5610 0.3407 0.2562 0.070 Uiso 1 1 calc R . .
C2M C 0.5287(4) 0.3426(4) -0.0066(4) 0.0636(12) Uani 1 1 d . . .
H2M1 H 0.5250 0.4209 0.0379 0.095 Uiso 1 1 calc R . .
H2M2 H 0.4973 0.3294 -0.0805 0.095 Uiso 1 1 calc R . .
H2M3 H 0.6174 0.3382 0.0120 0.095 Uiso 1 1 calc R . .
O2M O 0.4510(4) 0.2545(3) 0.0091(2) 0.0874(12) Uani 1 1 d . . .
H2M H 0.4614 0.2771 0.0732 0.131 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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O1C Zn1 O25A 91.01(9) . .
O1C Zn1 O5A 94.83(8) . .
O25A Zn1 O5A 77.81(7) . .
O1C Zn1 N12A 95.03(9) . .
O25A Zn1 N12A 166.25(8) . .
O5A Zn1 N12A 89.36(8) . .
O1C Zn1 N16A 164.77(10) . .
O25A Zn1 N16A 95.79(11) . .
O5A Zn1 N16A 99.91(10) . .
N12A Zn1 N16A 81.41(12) . .
O1C Zn1 N20A 88.15(9) . .
O25A Zn1 N20A 87.42(8) . .
O5A Zn1 N20A 164.96(8) . .
N12A Zn1 N20A 105.09(9) . .
N16A Zn1 N20A 78.59(10) . .
O1C Zn1 Y1 85.91(6) . .
O25A Zn1 Y1 38.92(5) . .
O5A Zn1 Y1 40.20(5) . .
N12A Zn1 Y1 129.19(7) . .
N16A Zn1 Y1 107.87(10) . .
N20A Zn1 Y1 125.71(6) . .
O1C Zn1 Dy1 85.91(6) . .
O25A Zn1 Dy1 38.92(5) . .
O5A Zn1 Dy1 40.20(5) . .
N12A Zn1 Dy1 129.19(7) . .
N16A Zn1 Dy1 107.87(10) . .
N20A Zn1 Dy1 125.71(6) . .
Y1 Zn1 Dy1 0.000(9) . .
O25A Y1 O5A 72.53(7) . .
O25A Y1 O2C 105.12(7) . 2_566
O5A Y1 O2C 137.31(7) . 2_566
O25A Y1 O3C 141.16(7) . .
O5A Y1 O3C 145.73(7) . .
O2C Y1 O3C 55.08(7) 2_566 .
O25A Y1 O2C 73.78(7) . .
O5A Y1 O2C 74.77(7) . .
O2C Y1 O2C 64.19(7) 2_566 .
O3C Y1 O2C 114.53(7) . .
O25A Y1 O2A 133.83(7) . .
O5A Y1 O2A 70.07(7) . .
O2C Y1 O2A 85.47(7) 2_566 .
O3C Y1 O2A 81.69(7) . .
O2C Y1 O2A 71.08(7) . .
O25A Y1 O2B 87.08(9) . .
O5A Y1 O2B 88.21(9) . .
O2C Y1 O2B 134.48(8) 2_566 .
O3C Y1 O2B 87.94(9) . .
O2C Y1 O2B 157.37(9) . .
O2A Y1 O2B 117.40(7) . .
O25A Y1 O27A 64.92(7) . .
O5A Y1 O27A 130.00(7) . .
O2C Y1 O27A 80.36(7) 2_566 .
O3C Y1 O27A 78.07(7) . .
O2C Y1 O27A 114.80(7) . .
O2A Y1 O27A 159.51(7) . .
O2B Y1 O27A 65.29(7) . .
O25A Y1 O1B 127.83(8) . .
O5A Y1 O1B 76.80(7) . .
O2C Y1 O1B 125.80(7) 2_566 .
O3C Y1 O1B 74.57(7) . .
O2C Y1 O1B 135.45(7) . .
O2A Y1 O1B 67.29(8) . .
O2B Y1 O1B 50.51(8) . .
O27A Y1 O1B 109.75(8) . .
O25A Y1 C1C 126.94(7) . .
O5A Y1 C1C 150.30(8) . .
O2C Y1 C1C 27.59(7) 2_566 .
O3C Y1 C1C 27.55(7) . .
O2C Y1 C1C 88.80(8) . .
O2A Y1 C1C 81.33(7) . .
O2B Y1 C1C 112.72(10) . .
O27A Y1 C1C 79.25(8) . .
O1B Y1 C1C 99.83(8) . .
O25A Y1 N1B 107.56(8) . .
O5A Y1 N1B 80.86(8) . .
O2C Y1 N1B 136.20(7) 2_566 .
O3C Y1 N1B 81.28(8) . .
O2C Y1 N1B 153.98(7) . .
O2A Y1 N1B 92.27(8) . .
O2B Y1 N1B 25.24(8) . .
O27A Y1 N1B 87.86(7) . .
O1B Y1 N1B 25.30(7) . .
C1C Y1 N1B 108.83(8) . .
O25A Y1 Zn1 36.14(5) . .
O5A Y1 Zn1 37.58(5) . .
O2C Y1 Zn1 121.60(5) 2_566 .
O3C Y1 Zn1 176.29(5) . .
O2C Y1 Zn1 63.26(5) . .
O2A Y1 Zn1 100.01(5) . .
O2B Y1 Zn1 94.16(8) . .
O27A Y1 Zn1 100.02(5) . .
O1B Y1 Zn1 109.12(6) . .
C1C Y1 Zn1 149.19(6) . .
N1B Y1 Zn1 101.90(6) . .
O25A Dy1 O5A 72.53(7) . .
O25A Dy1 O2C 105.12(7) . 2_566
O5A Dy1 O2C 137.31(7) . 2_566
O25A Dy1 O3C 141.16(7) . .
O5A Dy1 O3C 145.73(7) . .
O2C Dy1 O3C 55.08(7) 2_566 .
O25A Dy1 O2C 73.78(7) . .
O5A Dy1 O2C 74.77(7) . .
O2C Dy1 O2C 64.19(7) 2_566 .
O3C Dy1 O2C 114.53(7) . .
O25A Dy1 O2A 133.83(7) . .
O5A Dy1 O2A 70.07(7) . .
O2C Dy1 O2A 85.47(7) 2_566 .
O3C Dy1 O2A 81.69(7) . .
O2C Dy1 O2A 71.08(7) . .
O25A Dy1 O2B 87.08(9) . .
O5A Dy1 O2B 88.21(9) . .
O2C Dy1 O2B 134.48(8) 2_566 .
O3C Dy1 O2B 87.94(9) . .
O2C Dy1 O2B 157.37(9) . .
O2A Dy1 O2B 117.40(7) . .
O25A Dy1 O27A 64.92(7) . .
O5A Dy1 O27A 130.00(7) . .
O2C Dy1 O27A 80.36(7) 2_566 .
O3C Dy1 O27A 78.07(7) . .
O2C Dy1 O27A 114.80(7) . .
O2A Dy1 O27A 159.51(7) . .
O2B Dy1 O27A 65.29(7) . .
O25A Dy1 O1B 127.83(8) . .
O5A Dy1 O1B 76.80(7) . .
O2C Dy1 O1B 125.80(7) 2_566 .
O3C Dy1 O1B 74.57(7) . .
O2C Dy1 O1B 135.45(7) . .
O2A Dy1 O1B 67.29(8) . .
O2B Dy1 O1B 50.51(8) . .
O27A Dy1 O1B 109.75(8) . .
O25A Dy1 C1C 126.94(7) . .
O5A Dy1 C1C 150.30(8) . .
O2C Dy1 C1C 27.59(7) 2_566 .
O3C Dy1 C1C 27.55(7) . .
O2C Dy1 C1C 88.80(8) . .
O2A Dy1 C1C 81.33(7) . .
O2B Dy1 C1C 112.72(10) . .
O27A Dy1 C1C 79.25(8) . .
O1B Dy1 C1C 99.83(8) . .
O25A Dy1 N1B 107.56(8) . .
O5A Dy1 N1B 80.86(8) . .
O2C Dy1 N1B 136.20(7) 2_566 .
O3C Dy1 N1B 81.28(8) . .
O2C Dy1 N1B 153.98(7) . .
O2A Dy1 N1B 92.27(8) . .
O2B Dy1 N1B 25.24(8) . .
O27A Dy1 N1B 87.86(7) . .
O1B Dy1 N1B 25.30(7) . .
C1C Dy1 N1B 108.83(8) . .
O25A Dy1 Zn1 36.14(5) . .
O5A Dy1 Zn1 37.58(5) . .
O2C Dy1 Zn1 121.60(5) 2_566 .
O3C Dy1 Zn1 176.29(5) . .
O2C Dy1 Zn1 63.26(5) . .
O2A Dy1 Zn1 100.01(5) . .
O2B Dy1 Zn1 94.16(8) . .
O27A Dy1 Zn1 100.02(5) . .
O1B Dy1 Zn1 109.12(6) . .
C1C Dy1 Zn1 149.19(6) . .
N1B Dy1 Zn1 101.90(6) . .
C1OA C3A C4A 122.5(3) . .
C1OA C3A O2A 121.6(3) . .
C4A C3A O2A 115.8(2) . .
O5A C4A C3A 121.9(2) . .
O5A C4A C6A 121.3(3) . .
C3A C4A C6A 116.8(3) . .
C7A C6A C4A 120.1(3) . .
C7A C6A C11A 122.2(3) . .
C4A C6A C11A 117.4(3) . .
C8A C7A C6A 122.2(3) . .
C7A C8A C1OA 117.6(3) . .
C7A C8A C9A 121.6(3) . .
C1OA C8A C9A 120.8(3) . .
C3A C1OA C8A 120.5(3) . .
C6A C11A N12A 114.3(3) . .
N12A C14A C15A 111.3(3) . .
N16A C15A C14A 112.7(3) . .
C19A C18A N16A 113.0(4) . .
C19A C18B N16A 108.0(5) . .
C18B C19A C18A 45.8(4) . .
C18B C19A N20A 121.5(5) . .
C18A C19A N20A 114.8(3) . .
N20A C22A C23A 117.5(3) . .
C24A C23A C32A 119.0(3) . .
C24A C23A C22A 120.7(3) . .
C32A C23A C22A 119.9(3) . .
O25A C24A C23A 123.2(3) . .
O25A C24A C26A 119.0(2) . .
C23A C24A C26A 117.7(2) . .
C29A C26A O27A 124.9(3) . .
C29A C26A C24A 122.3(3) . .
O27A C26A C24A 112.7(2) . .
C26A C29A C30A 120.0(3) . .
C32A C30A C29A 118.3(3) . .
C32A C30A C31A 121.6(3) . .
C29A C30A C31A 120.1(3) . .
C30A C32A C23A 122.4(3) . .
C14A N12A C13A 109.9(2) . .
C14A N12A C11A 107.7(3) . .
C13A N12A C11A 108.0(3) . .
C14A N12A Zn1 106.2(2) . .
C13A N12A Zn1 114.81(18) . .
C11A N12A Zn1 110.09(18) . .
C17A N16A C15A 109.3(3) . .
C17A N16A C18A 95.8(4) . .
C15A N16A C18A 125.6(4) . .
C17A N16A C18B 127.5(4) . .
C15A N16A C18B 88.6(4) . .
C18A N16A C18B 40.2(3) . .
C17A N16A Zn1 111.2(3) . .
C15A N16A Zn1 108.2(2) . .
C18A N16A Zn1 105.9(3) . .
C18B N16A Zn1 108.6(3) . .
C19A N20A C21A 109.9(3) . .
C19A N20A C22A 111.3(3) . .
C21A N20A C22A 105.5(2) . .
C19A N20A Zn1 108.2(2) . .
C21A N20A Zn1 112.1(2) . .
C22A N20A Zn1 109.92(17) . .
C3A O2A C1A 114.2(2) . .
C3A O2A Y1 112.61(16) . .
C1A O2A Y1 124.21(18) . .
C3A O2A Dy1 112.61(16) . .
C1A O2A Dy1 124.21(18) . .
Y1 O2A Dy1 0.000(4) . .
C4A O5A Zn1 115.32(16) . .
C4A O5A Y1 116.35(17) . .
Zn1 O5A Y1 102.22(7) . .
C4A O5A Dy1 116.35(17) . .
Zn1 O5A Dy1 102.22(7) . .
Y1 O5A Dy1 0.000(11) . .
C24A O25A Zn1 130.27(17) . .
C24A O25A Y1 124.77(17) . .
Zn1 O25A Y1 104.94(8) . .
C24A O25A Dy1 124.77(17) . .
Zn1 O25A Dy1 104.94(8) . .
Y1 O25A Dy1 0.000(8) . .
C26A O27A C28A 116.5(2) . .
C26A O27A Dy1 116.37(16) . .
C28A O27A Dy1 126.88(17) . .
C26A O27A Y1 116.37(16) . .
C28A O27A Y1 126.88(17) . .
Dy1 O27A Y1 0.000(15) . .
O3B N1B O1B 123.4(3) . .
O3B N1B O2B 121.5(3) . .
O1B N1B O2B 115.1(3) . .
O3B N1B Y1 175.7(3) . .
O1B N1B Y1 60.09(14) . .
O2B N1B Y1 55.12(15) . .
O3B N1B Dy1 175.7(3) . .
O1B N1B Dy1 60.09(14) . .
O2B N1B Dy1 55.12(15) . .
Y1 N1B Dy1 0.000(6) . .
N1B O1B Y1 94.61(17) . .
N1B O1B Dy1 94.61(17) . .
Y1 O1B Dy1 0.000(10) . .
N1B O2B Y1 99.64(19) . .
N1B O2B Dy1 99.64(19) . .
Y1 O2B Dy1 0.000(12) . .
O1C C1C O3C 122.0(2) 2_566 .
O1C C1C O2C 123.5(3) 2_566 2_566
O3C C1C O2C 114.5(2) . 2_566
O1C C1C Dy1 175.5(2) 2_566 .
O3C C1C Dy1 57.78(14) . .
O2C C1C Dy1 56.95(14) 2_566 .
O1C C1C Y1 175.5(2) 2_566 .
O3C C1C Y1 57.78(14) . .
O2C C1C Y1 56.95(14) 2_566 .
Dy1 C1C Y1 0.000(10) . .
C1C O1C Zn1 123.44(18) 2_566 .
C1C O2C Dy1 95.46(16) 2_566 2_566
C1C O2C Y1 95.46(16) 2_566 2_566
Dy1 O2C Y1 0.000(12) 2_566 2_566
C1C O2C Y1 138.00(18) 2_566 .
Dy1 O2C Y1 115.81(7) 2_566 .
Y1 O2C Y1 115.81(7) 2_566 .
C1C O2C Dy1 138.00(18) 2_566 .
Dy1 O2C Dy1 115.81(7) 2_566 .
Y1 O2C Dy1 115.81(7) 2_566 .
Y1 O2C Dy1 0.000(12) . .
C1C O3C Y1 94.66(16) . .
C1C O3C Dy1 94.66(16) . .
Y1 O3C Dy1 0.000(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1C 2.039(2) .
Zn1 O25A 2.126(2) .
Zn1 O5A 2.173(2) .
Zn1 N12A 2.207(3) .
Zn1 N16A 2.213(3) .
Zn1 N20A 2.285(3) .
Zn1 Y1 3.4827(10) .
Zn1 Dy1 3.4827(10) .
Y1 O25A 2.265(2) .
Y1 O5A 2.300(2) .
Y1 O2C 2.352(2) 2_566
Y1 O3C 2.371(2) .
Y1 O2C 2.409(2) .
Y1 O2A 2.436(2) .
Y1 O2B 2.442(3) .
Y1 O27A 2.549(2) .
Y1 O1B 2.552(2) .
Y1 C1C 2.793(3) .
Y1 N1B 2.935(3) .
Dy1 O25A 2.265(2) .
Dy1 O5A 2.300(2) .
Dy1 O2C 2.352(2) 2_566
Dy1 O3C 2.371(2) .
Dy1 O2C 2.409(2) .
Dy1 O2A 2.436(2) .
Dy1 O2B 2.442(3) .
Dy1 O27A 2.549(2) .
Dy1 O1B 2.552(2) .
Dy1 C1C 2.793(3) .
Dy1 N1B 2.935(3) .
C1A O2A 1.448(3) .
C3A C1OA 1.375(4) .
C3A C4A 1.396(4) .
C3A O2A 1.401(3) .
C4A O5A 1.347(3) .
C4A C6A 1.406(4) .
C6A C7A 1.391(5) .
C6A C11A 1.493(5) .
C7A C8A 1.382(5) .
C8A C1OA 1.396(5) .
C8A C9A 1.512(5) .
C11A N12A 1.495(4) .
C13A N12A 1.478(4) .
C14A N12A 1.473(4) .
C14A C15A 1.526(5) .
C15A N16A 1.473(5) .
C17A N16A 1.460(6) .
C18A C19A 1.434(7) .
C18A N16A 1.483(6) .
C18B C19A 1.353(9) .
C18B N16A 1.647(8) .
C19A N20A 1.458(5) .
C21A N20A 1.473(4) .
C22A N20A 1.487(4) .
C22A C23A 1.501(4) .
C23A C24A 1.397(4) .
C23A C32A 1.404(4) .
C24A O25A 1.337(3) .
C24A C26A 1.403(4) .
C26A C29A 1.375(4) .
C26A O27A 1.386(3) .
C28A O27A 1.440(3) .
C29A C30A 1.393(4) .
C30A C32A 1.380(5) .
C30A C31A 1.516(4) .
N1B O3B 1.219(3) .
N1B O1B 1.259(4) .
N1B O2B 1.270(3) .
C1C O1C 1.264(3) 2_566
C1C O3C 1.296(3) .
C1C O2C 1.299(3) 2_566
O1C C1C 1.264(3) 2_566
O2C C1C 1.299(3) 2_566
O2C Dy1 2.352(2) 2_566
O2C Y1 2.352(2) 2_566
C1M O1M 1.434(4) .
C2M O2M 1.390(5) .
