#------------------------------------------------------------------------------
#$Date: 2017-01-03 13:12:59 +0200 (Tue, 03 Jan 2017) $
#$Revision: 189754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/50/4305027.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_4305027
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Balasubramanian Murugesa Pandian'
'Ramamoorthy Boomishankar'
'Alexander Steiner'
'Jagadese J. Vittal'
'Ahmad Houri'
'Rodolphe Clérac'
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
 Trinuclear Heterobimetallic Ni2Ln complexes [L2Ni2Ln][ClO4] (Ln = La, Ce,
 Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, and Er; LH3=
 (S)P[N(Me)N=CH-C6H3-2-OH-3-OMe]3): From Simple Paramagnetic Complexes
 to Single-Molecule Magnet Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4918
_journal_page_last               4929
_journal_paper_doi               10.1021/ic800199x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C57 H70 Cl7 Dy N12 Ni2 O19 P2 S2'
_chemical_formula_weight         1881.38
_chemical_name_systematic        ?
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 121.267(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.8539(13)
_cell_length_b                   11.7507(6)
_cell_length_c                   17.8638(12)
_cell_measurement_temperature    110(2)
_cell_volume                     3741.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex'
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9856
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    1.91
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1902
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.419(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0327
_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)+(0.0533P)²+8.7606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                6228
_reflns_number_total             6437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800199x-file004_09.cif
_cod_data_source_block           Ni2Dy
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-03

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305027
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
_atom_site_attached_hydrogens
Dy1 Dy 0.5000 -0.004216(12) 0.5000 0.01907(9) Uani 1 2 d S . . 0
Ni1 Ni 0.39464(3) 0.00237(7) 0.28573(3) 0.01568(12) Uani 1 1 d . . . 0
S1 S 0.22746(7) 0.01597(10) -0.05365(7) 0.0266(3) Uani 1 1 d . . . 0
P1 P 0.28929(6) 0.00951(12) 0.07210(7) 0.0195(3) Uani 1 1 d . . . 0
N11 N 0.2791(2) -0.1099(4) 0.1150(3) 0.0205(9) Uani 1 1 d . . . 0
N12 N 0.3418(2) -0.1335(3) 0.2023(2) 0.0185(8) Uani 1 1 d . . . 0
O11 O 0.4709(2) -0.1116(3) 0.3726(2) 0.0169(7) Uani 1 1 d . . . 0
O12 O 0.5740(2) -0.2148(3) 0.5097(2) 0.0196(8) Uani 1 1 d . . . 0
C11 C 0.2065(3) -0.1457(4) 0.1009(4) 0.0308(12) Uani 1 1 d . . . 0
H11A H 0.2042 -0.2290 0.1008 0.046 Uiso 1 1 calc R . . 0
H11B H 0.1662 -0.1164 0.0445 0.046 Uiso 1 1 calc R . . 0
H11C H 0.2004 -0.1157 0.1480 0.046 Uiso 1 1 calc R . . 0
C12 C 0.3668(2) -0.2353(4) 0.2099(3) 0.0193(9) Uani 1 1 d . . . 0
H12 H 0.3415 -0.2828 0.1598 0.023 Uiso 1 1 calc R . . 0
C13 C 0.4292(3) -0.2844(4) 0.2870(3) 0.0195(9) Uani 1 1 d . . . 0
C14 C 0.4768(3) -0.2224(4) 0.3648(3) 0.0180(9) Uani 1 1 d . . . 0
C15 C 0.5325(3) -0.2827(4) 0.4374(3) 0.0186(9) Uani 1 1 d . . . 0
C16 C 0.5417(2) -0.3991(4) 0.4349(3) 0.0205(10) Uani 1 1 d . . . 0
H16 H 0.5791 -0.4381 0.4854 0.025 Uiso 1 1 calc R . . 0
C17 C 0.4952(3) -0.4588(4) 0.3572(3) 0.0257(10) Uani 1 1 d . . . 0
H17 H 0.5016 -0.5385 0.3547 0.031 Uiso 1 1 calc R . . 0
C18 C 0.4404(3) -0.4026(4) 0.2845(3) 0.0216(10) Uani 1 1 d . . . 0
H18 H 0.4097 -0.4437 0.2319 0.026 Uiso 1 1 calc R . . 0
C19 C 0.6434(3) -0.2600(4) 0.5794(3) 0.0242(10) Uani 1 1 d . . . 0
H19A H 0.6337 -0.3307 0.6009 0.036 Uiso 1 1 calc R . . 0
H19B H 0.6670 -0.2045 0.6272 0.036 Uiso 1 1 calc R . . 0
H19C H 0.6771 -0.2757 0.5576 0.036 Uiso 1 1 calc R . . 0
N21 N 0.3805(2) 0.0179(3) 0.1088(2) 0.0210(9) Uani 1 1 d . . . 0
N22 N 0.4247(2) 0.0569(3) 0.1980(2) 0.0195(8) Uani 1 1 d . . . 0
O21 O 0.4781(2) 0.1080(3) 0.3771(2) 0.0183(7) Uani 1 1 d . . . 0
O22 O 0.5752(2) 0.2144(3) 0.5151(2) 0.0206(8) Uani 1 1 d . . . 0
C21 C 0.4191(3) -0.0646(5) 0.0843(3) 0.0299(11) Uani 1 1 d . . . 0
H21A H 0.4598 -0.0266 0.0820 0.045 Uiso 1 1 calc R . . 0
H21B H 0.3834 -0.0968 0.0267 0.045 Uiso 1 1 calc R . . 0
H21C H 0.4398 -0.1258 0.1279 0.045 Uiso 1 1 calc R . . 0
C22 C 0.4677(3) 0.1409(4) 0.2062(3) 0.0213(10) Uani 1 1 d . . . 0
H22 H 0.4664 0.1655 0.1548 0.026 Uiso 1 1 calc R . . 0
C23 C 0.5174(3) 0.2007(4) 0.2863(3) 0.0204(9) Uani 1 1 d . . . 0
C24 C 0.5215(3) 0.1803(4) 0.3669(3) 0.0196(9) Uani 1 1 d . . . 0
C25 C 0.5758(3) 0.2416(4) 0.4412(3) 0.0194(9) Uani 1 1 d . . . 0
C26 C 0.6240(3) 0.3161(4) 0.4367(3) 0.0216(10) Uani 1 1 d . . . 0
H26 H 0.6613 0.3537 0.4882 0.026 Uiso 1 1 calc R . . 0
C27 C 0.6184(3) 0.3373(4) 0.3557(3) 0.0249(10) Uani 1 1 d . . . 0
H27 H 0.6511 0.3904 0.3522 0.030 Uiso 1 1 calc R . . 0
C28 C 0.5662(3) 0.2816(4) 0.2829(3) 0.0215(9) Uani 1 1 d . . . 0
H28 H 0.5623 0.2971 0.2285 0.026 Uiso 1 1 calc R . . 0
C29 C 0.6126(3) 0.2915(4) 0.5869(3) 0.0259(11) Uani 1 1 d . . . 0
H29A H 0.6663 0.2927 0.6077 0.039 Uiso 1 1 calc R . . 0
H29B H 0.6055 0.2667 0.6346 0.039 Uiso 1 1 calc R . . 0
H29C H 0.5916 0.3680 0.5679 0.039 Uiso 1 1 calc R . . 0
N31 N 0.2713(2) 0.1153(4) 0.1209(3) 0.0205(9) Uani 1 1 d . . . 0
N32 N 0.2968(2) 0.0917(3) 0.2124(2) 0.0184(8) Uani 1 1 d . . . 0
O31 O 0.37105(14) 0.0022(3) 0.38478(17) 0.0175(6) Uani 1 1 d . . . 0
O32 O 0.37521(15) -0.0112(4) 0.53093(17) 0.0218(6) Uani 1 1 d . . . 0
C31 C 0.2777(3) 0.2343(4) 0.1031(3) 0.0261(11) Uani 1 1 d . . . 0
H31A H 0.2454 0.2808 0.1157 0.039 Uiso 1 1 calc R . . 0
H31B H 0.2620 0.2432 0.0413 0.039 Uiso 1 1 calc R . . 0
H31C H 0.3299 0.2592 0.1401 0.039 Uiso 1 1 calc R . . 0
C32 C 0.2457(3) 0.1141(4) 0.2298(3) 0.0245(10) Uani 1 1 d . . . 0
H32 H 0.2000 0.1449 0.1838 0.029 Uiso 1 1 calc R . . 0
C33 C 0.2514(3) 0.0967(4) 0.3131(3) 0.0225(10) Uani 1 1 d . . . 0
C34 C 0.3127(3) 0.0436(4) 0.3850(3) 0.0204(10) Uani 1 1 d . . . 0
C35 C 0.3121(3) 0.0358(4) 0.4644(3) 0.0207(10) Uani 1 1 d . . . 0
C36 C 0.2525(3) 0.0778(4) 0.4699(3) 0.0245(10) Uani 1 1 d . . . 0
H36 H 0.2528 0.0708 0.5230 0.029 Uiso 1 1 calc R . . 0
C37 C 0.1917(3) 0.1304(4) 0.3971(4) 0.0303(11) Uani 1 1 d . . . 0
H37 H 0.1511 0.1598 0.4008 0.036 Uiso 1 1 calc R . . 0
C38 C 0.1917(3) 0.1388(4) 0.3212(4) 0.0293(11) Uani 1 1 d . . . 0
H38 H 0.1502 0.1741 0.2720 0.035 Uiso 1 1 calc R . . 0
C39 C 0.3742(3) -0.0413(4) 0.6084(3) 0.0275(11) Uani 1 1 d . . . 0
H39A H 0.3642 0.0268 0.6324 0.041 Uiso 1 1 calc R . . 0
H39B H 0.4230 -0.0732 0.6521 0.041 Uiso 1 1 calc R . . 0
H39C H 0.3349 -0.0979 0.5935 0.041 Uiso 1 1 calc R . . 0
C1 C 0.3144(3) 0.0168(5) 0.8140(4) 0.0435(16) Uani 1 1 d . . . 0
H1 H 0.3242 0.0425 0.8724 0.052 Uiso 1 1 calc R A 1 0
Cl1 Cl 0.22140(9) -0.02728(15) 0.74613(9) 0.0502(4) Uani 1 1 d . B . 0
Cl2 Cl 0.3214(3) 0.1371(3) 0.7510(3) 0.0402(10) Uiso 0.554(10) 1 d P B 1 0
Cl3 Cl 0.3715(2) -0.0895(4) 0.8241(4) 0.0643(12) Uiso 0.554(10) 1 d P B 1 0
Cl2' Cl 0.3501(3) 0.1126(3) 0.7774(3) 0.0356(12) Uiso 0.446(10) 1 d P B 2 0
Cl3' Cl 0.3790(2) -0.1104(3) 0.8548(3) 0.0383(12) Uiso 0.446(10) 1 d P B 2 0
C2 C 0.0752(5) 0.1041(8) 0.0104(6) 0.0221(19) Uiso 0.50 1 d P . . 0
H2A H 0.1134 0.1138 -0.0054 0.033 Uiso 0.50 1 calc PR . . 0
H2B H 0.0304 0.0689 -0.0384 0.033 Uiso 0.50 1 calc PR . . 0
H2C H 0.0951 0.0553 0.0623 0.033 Uiso 0.50 1 calc PR . . 0
O2 O 0.0587(5) 0.1973(9) 0.0266(7) 0.060(2) Uiso 0.50 1 d P . . 0
H2 H 0.0569 0.1928 0.0724 0.090 Uiso 0.50 1 calc PR . . 0
Cl4 Cl 0.5000 0.23050(19) 0.0000 0.0391(4) Uani 1 2 d S . . 0
O41 O 0.5388(8) 0.3129(9) 0.0787(6) 0.041(3) Uiso 0.52(3) 1 d P C 1 0
O42 O 0.4426(6) 0.1780(12) 0.0010(9) 0.049(3) Uiso 0.52(3) 1 d P C 1 0
O41' O 0.5087(10) 0.2885(12) 0.0696(8) 0.057(4) Uiso 0.48(3) 1 d P C 2 0
O42' O 0.4378(7) 0.1454(15) -0.0229(11) 0.062(4) Uiso 0.48(3) 1 d P C 2 0
O5 O 1.0058(11) 0.0992(17) 0.8699(12) 0.048(4) Uiso 0.25 1 d P . . 2
O5' O 0.9829(11) 0.0435(17) 0.8446(13) 0.047(4) Uiso 0.25 1 d P . . 2
O5" O 0.9605(9) 0.0642(12) 0.8598(9) 0.022(3) Uiso 0.25 1 d P . . 2
O5'" O 0.9377(11) 0.016(2) 0.8622(14) 0.065(6) Uiso 0.25 1 d P . . 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O11 Dy1 O11 116.23(17) . 2_656 ?
O11 Dy1 O21 176.64(14) . 2_656 ?
O11 Dy1 O21 65.41(9) 2_656 2_656 ?
O11 Dy1 O21 65.41(9) . . ?
O11 Dy1 O21 176.64(14) 2_656 . ?
O21 Dy1 O21 113.12(16) 2_656 . ?
O11 Dy1 O31 65.22(11) . . ?
O11 Dy1 O31 116.91(11) 2_656 . ?
O21 Dy1 O31 111.46(11) 2_656 . ?
O21 Dy1 O31 66.37(11) . . ?
O11 Dy1 O31 116.91(11) . 2_656 ?
O11 Dy1 O31 65.22(11) 2_656 2_656 ?
O21 Dy1 O31 66.37(11) 2_656 2_656 ?
O21 Dy1 O31 111.46(11) . 2_656 ?
O31 Dy1 O31 176.38(18) . 2_656 ?
O11 Dy1 O12 67.96(11) . 2_656 ?
O11 Dy1 O12 57.69(11) 2_656 2_656 ?
O21 Dy1 O12 111.77(11) 2_656 2_656 ?
O21 Dy1 O12 125.33(11) . 2_656 ?
O31 Dy1 O12 69.32(11) . 2_656 ?
O31 Dy1 O12 114.05(11) 2_656 2_656 ?
O11 Dy1 O12 57.69(11) . . ?
O11 Dy1 O12 67.96(11) 2_656 . ?
O21 Dy1 O12 125.33(11) 2_656 . ?
O21 Dy1 O12 111.77(11) . . ?
O31 Dy1 O12 114.05(12) . . ?
O31 Dy1 O12 69.32(11) 2_656 . ?
O12 Dy1 O12 61.10(14) 2_656 . ?
O11 Dy1 O32 110.71(11) . . ?
O11 Dy1 O32 67.46(11) 2_656 . ?
O21 Dy1 O32 66.90(11) 2_656 . ?
O21 Dy1 O32 115.04(11) . . ?
O31 Dy1 O32 56.72(8) . . ?
O31 Dy1 O32 123.40(8) 2_656 . ?
O12 Dy1 O32 59.02(11) 2_656 . ?
O12 Dy1 O32 117.80(11) . . ?
O11 Dy1 O22 114.06(11) . . ?
O11 Dy1 O22 120.85(11) 2_656 . ?
O21 Dy1 O22 66.19(11) 2_656 . ?
O21 Dy1 O22 56.16(11) . . ?
O31 Dy1 O22 110.98(12) . . ?
O31 Dy1 O22 65.60(11) 2_656 . ?
O12 Dy1 O22 177.94(12) 2_656 . ?
O12 Dy1 O22 120.10(8) . . ?
O32 Dy1 O22 119.31(11) . . ?
O11 Dy1 Ni1 38.32(9) . . ?
O11 Dy1 Ni1 144.05(8) 2_656 . ?
O21 Dy1 Ni1 138.68(8) 2_656 . ?
O21 Dy1 Ni1 39.01(8) . . ?
O31 Dy1 Ni1 38.96(6) . . ?
O31 Dy1 Ni1 140.90(6) 2_656 . ?
O12 Dy1 Ni1 86.36(7) 2_656 . ?
O12 Dy1 Ni1 95.98(7) . . ?
O32 Dy1 Ni1 95.64(5) . . ?
O22 Dy1 Ni1 95.09(7) . . ?
O11 Dy1 Ni1 144.05(8) . 2_656 ?
O11 Dy1 Ni1 38.32(9) 2_656 2_656 ?
O21 Dy1 Ni1 39.01(8) 2_656 2_656 ?
O21 Dy1 Ni1 138.68(8) . 2_656 ?
O31 Dy1 Ni1 140.90(6) . 2_656 ?
O31 Dy1 Ni1 38.96(6) 2_656 2_656 ?
O12 Dy1 Ni1 95.98(7) 2_656 2_656 ?
O12 Dy1 Ni1 86.36(7) . 2_656 ?
O32 Dy1 Ni1 84.44(5) . 2_656 ?
O22 Dy1 Ni1 82.54(7) . 2_656 ?
Ni1 Dy1 Ni1 177.30(3) . 2_656 ?
O11 Ni1 N32 160.94(15) . . ?
O11 Ni1 N22 110.88(14) . . ?
N32 Ni1 N22 87.13(15) . . ?
O11 Ni1 O31 77.67(13) . . ?
N32 Ni1 O31 86.96(14) . . ?
N22 Ni1 O31 161.56(16) . . ?
O11 Ni1 N12 87.42(15) . . ?
N32 Ni1 N12 87.33(15) . . ?
N22 Ni1 N12 87.17(15) . . ?
O31 Ni1 N12 109.97(14) . . ?
O11 Ni1 O21 77.86(10) . . ?
N32 Ni1 O21 110.31(15) . . ?
N22 Ni1 O21 87.16(15) . . ?
O31 Ni1 O21 78.56(13) . . ?
N12 Ni1 O21 161.16(14) . . ?
O11 Ni1 Dy1 46.50(10) . . ?
N32 Ni1 Dy1 126.80(11) . . ?
N22 Ni1 Dy1 127.50(11) . . ?
O31 Ni1 Dy1 46.69(7) . . ?
N12 Ni1 Dy1 127.33(11) . . ?
O21 Ni1 Dy1 46.69(10) . . ?
N21 P1 N11 105.2(2) . . ?
N21 P1 N31 105.7(2) . . ?
N11 P1 N31 105.71(18) . . ?
N21 P1 S1 113.21(14) . . ?
N11 P1 S1 113.71(17) . . ?
N31 P1 S1 112.57(17) . . ?
N12 N11 C11 113.9(4) . . ?
N12 N11 P1 113.4(3) . . ?
C11 N11 P1 122.1(4) . . ?
C12 N12 N11 112.5(4) . . ?
C12 N12 Ni1 127.4(3) . . ?
N11 N12 Ni1 118.2(3) . . ?
C14 O11 Ni1 130.1(3) . . ?
C14 O11 Dy1 129.0(3) . . ?
Ni1 O11 Dy1 95.18(13) . . ?
C15 O12 C19 117.3(4) . . ?
C15 O12 Dy1 112.8(3) . . ?
C19 O12 Dy1 129.8(3) . . ?
N12 C12 C13 126.3(4) . . ?
C18 C13 C14 119.4(4) . . ?
C18 C13 C12 116.6(4) . . ?
C14 C13 C12 123.9(4) . . ?
O11 C14 C15 118.5(4) . . ?
O11 C14 C13 123.5(4) . . ?
C15 C14 C13 117.9(4) . . ?
O12 C15 C16 125.0(4) . . ?
O12 C15 C14 112.9(4) . . ?
C16 C15 C14 122.1(4) . . ?
C15 C16 C17 119.4(4) . . ?
C18 C17 C16 120.3(4) . . ?
C17 C18 C13 120.9(4) . . ?
N22 N21 C21 114.0(4) . . ?
N22 N21 P1 113.5(3) . . ?
C21 N21 P1 122.4(3) . . ?
C22 N22 N21 112.1(4) . . ?
C22 N22 Ni1 128.1(3) . . ?
N21 N22 Ni1 118.0(3) . . ?
C24 O21 Ni1 129.2(3) . . ?
C24 O21 Dy1 131.5(3) . . ?
Ni1 O21 Dy1 94.30(13) . . ?
C25 O22 C29 116.5(4) . . ?
C25 O22 Dy1 112.8(3) . . ?
C29 O22 Dy1 130.7(3) . . ?
N22 C22 C23 125.8(4) . . ?
C24 C23 C28 119.3(4) . . ?
C24 C23 C22 124.0(4) . . ?
C28 C23 C22 116.6(4) . . ?
O21 C24 C25 118.0(4) . . ?
O21 C24 C23 124.3(4) . . ?
C25 C24 C23 117.7(4) . . ?
C26 C25 O22 125.7(4) . . ?
C26 C25 C24 121.7(4) . . ?
O22 C25 C24 112.6(4) . . ?
C25 C26 C27 120.0(4) . . ?
C28 C27 C26 119.8(4) . . ?
C27 C28 C23 121.4(4) . . ?
C31 N31 N32 114.0(4) . . ?
C31 N31 P1 122.1(4) . . ?
N32 N31 P1 113.2(3) . . ?
C32 N32 N31 111.6(4) . . ?
C32 N32 Ni1 128.8(3) . . ?
N31 N32 Ni1 118.4(3) . . ?
C34 O31 Ni1 129.4(3) . . ?
C34 O31 Dy1 129.7(3) . . ?
Ni1 O31 Dy1 94.35(9) . . ?
C35 O32 C39 116.9(3) . . ?
C35 O32 Dy1 112.2(2) . . ?
C39 O32 Dy1 130.2(2) . . ?
N32 C32 C33 125.9(4) . . ?
C34 C33 C38 119.6(4) . . ?
C34 C33 C32 123.6(4) . . ?
C38 C33 C32 116.8(4) . . ?
O31 C34 C33 124.6(4) . . ?
O31 C34 C35 117.8(4) . . ?
C33 C34 C35 117.6(4) . . ?
O32 C35 C36 125.6(4) . . ?
O32 C35 C34 113.1(4) . . ?
C36 C35 C34 121.2(4) . . ?
C35 C36 C37 120.1(5) . . ?
C38 C37 C36 119.3(4) . . ?
C37 C38 C33 122.1(5) . . ?
Cl2' C1 Cl3 96.3(3) . . ?
Cl2' C1 Cl1 119.4(4) . . ?
Cl3 C1 Cl1 109.0(4) . . ?
Cl2' C1 Cl2 18.86(15) . . ?
Cl3 C1 Cl2 111.0(3) . . ?
Cl1 C1 Cl2 102.3(4) . . ?
Cl2' C1 Cl3' 108.3(3) . . ?
Cl3 C1 Cl3' 16.17(19) . . ?
Cl1 C1 Cl3' 110.2(3) . . ?
Cl2 C1 Cl3' 124.9(3) . . ?
O41' Cl4 O41' 119.1(12) 2_655 . ?
O41' Cl4 O42 85.1(8) 2_655 2_655 ?
O41' Cl4 O42 123.1(7) . 2_655 ?
O41' Cl4 O42 123.1(7) 2_655 . ?
O41' Cl4 O42 85.1(8) . . ?
O42 Cl4 O42 125.8(12) 2_655 . ?
O41' Cl4 O42' 113.5(7) 2_655 . ?
O41' Cl4 O42' 105.7(8) . . ?
O42 Cl4 O42' 109.5(10) 2_655 . ?
O42 Cl4 O42' 20.8(6) . . ?
O41' Cl4 O42' 105.7(8) 2_655 2_655 ?
O41' Cl4 O42' 113.5(7) . 2_655 ?
O42 Cl4 O42' 20.8(6) 2_655 2_655 ?
O42 Cl4 O42' 109.5(10) . 2_655 ?
O42' Cl4 O42' 97.5(12) . 2_655 ?
O41' Cl4 O41 106.2(6) 2_655 . ?
O41' Cl4 O41 23.9(6) . . ?
O42 Cl4 O41 104.4(6) 2_655 . ?
O42 Cl4 O41 108.8(6) . . ?
O42' Cl4 O41 129.0(6) . . ?
O42' Cl4 O41 101.4(6) 2_655 . ?
O41' Cl4 O41 23.9(6) 2_655 2_655 ?
O41' Cl4 O41 106.2(6) . 2_655 ?
O42 Cl4 O41 108.8(6) 2_655 2_655 ?
O42 Cl4 O41 104.4(6) . 2_655 ?
O42' Cl4 O41 101.4(6) . 2_655 ?
O42' Cl4 O41 129.0(6) 2_655 2_655 ?
O41 Cl4 O41 102.4(7) . 2_655 ?
O5' O5 O5" 45.6(17) . . ?
O5' O5 O5'" 41(2) . . ?
O5" O5 O5'" 11.2(13) . . ?
O5" O5' O5 79(3) . . ?
O5" O5' O5'" 36.7(19) . . ?
O5 O5' O5'" 113(3) . . ?
O5' O5" O5'" 110(3) . . ?
O5' O5" O5 55(2) . . ?
O5'" O5" O5 154(3) . . ?
O5" O5'" O5' 33.6(17) . . ?
O5" O5'" O5 14.3(16) . . ?
O5' O5'" O5 26.1(13) . . ?
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 O11 2.389(3) . ?
Dy1 O11 2.389(3) 2_656 ?
Dy1 O21 2.393(4) 2_656 ?
Dy1 O21 2.393(4) . ?
Dy1 O31 2.393(3) . ?
Dy1 O31 2.393(3) 2_656 ?
Dy1 O12 2.873(3) 2_656 ?
Dy1 O12 2.873(3) . ?
Dy1 O32 2.929(2) . ?
Dy1 O22 2.948(3) . ?
Dy1 Ni1 3.2795(5) . ?
Dy1 Ni1 3.2795(5) 2_656 ?
Ni1 O11 2.042(4) . ?
Ni1 N32 2.051(4) . ?
Ni1 N22 2.068(4) . ?
Ni1 O31 2.068(3) . ?
Ni1 N12 2.069(4) . ?
Ni1 O21 2.070(4) . ?
S1 P1 1.9257(15) . ?
P1 N21 1.662(4) . ?
P1 N11 1.664(4) . ?
P1 N31 1.669(4) . ?
N11 N12 1.450(6) . ?
N11 C11 1.462(7) . ?
N12 C12 1.284(6) . ?
O11 C14 1.323(6) . ?
O12 C15 1.377(6) . ?
O12 C19 1.434(6) . ?
C12 C13 1.435(6) . ?
C13 C18 1.413(6) . ?
C13 C14 1.420(6) . ?
C14 C15 1.404(7) . ?
C15 C16 1.384(6) . ?
C16 C17 1.401(7) . ?
C17 C18 1.374(7) . ?
N21 N22 1.440(5) . ?
N21 C21 1.464(6) . ?
N22 C22 1.290(6) . ?
O21 C24 1.322(6) . ?
O22 C25 1.366(6) . ?
O22 C29 1.427(6) . ?
C22 C23 1.440(7) . ?
C23 C24 1.417(6) . ?
C23 C28 1.417(6) . ?
C24 C25 1.415(7) . ?
C25 C26 1.366(7) . ?
C26 C27 1.413(7) . ?
C27 C28 1.354(7) . ?
N31 C31 1.455(6) . ?
N31 N32 1.460(6) . ?
N32 C32 1.282(6) . ?
O31 C34 1.311(5) . ?
O32 C35 1.352(6) . ?
O32 C39 1.438(5) . ?
C32 C33 1.443(7) . ?
C33 C34 1.404(7) . ?
C33 C38 1.416(7) . ?
C34 C35 1.428(6) . ?
C35 C36 1.387(7) . ?
C36 C37 1.403(7) . ?
C37 C38 1.358(7) . ?
C1 Cl2' 1.659(6) . ?
C1 Cl3 1.669(7) . ?
C1 Cl1 1.749(6) . ?
C1 Cl2 1.859(7) . ?
C1 Cl3' 1.887(8) . ?
C2 O2 1.226(13) . ?
Cl4 O41' 1.346(11) 2_655 ?
Cl4 O41' 1.346(11) . ?
Cl4 O42 1.355(10) 2_655 ?
Cl4 O42 1.355(10) . ?
Cl4 O42' 1.516(15) . ?
Cl4 O42' 1.516(15) 2_655 ?
Cl4 O41 1.545(11) . ?
Cl4 O41 1.545(11) 2_655 ?
O5 O5' 0.80(2) . ?
O5 O5" 0.96(2) . ?
O5 O5'" 1.67(3) . ?
O5' O5" 0.695(19) . ?
O5' O5'" 1.18(3) . ?
O5" O5'" 0.75(2) . ?
