#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:09:12 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193798 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041672.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_7041672
loop_
_publ_author_name
'Wang, Shiqing'
'Yang, Xiaoping'
'Qian, Jinjie'
'Li, Qipeng'
'Chen, Zhongning'
'Zhang, Lijie'
'Huang, Shaoming'
'Wang, Chengri'
'Jones, Richard A.'
_publ_section_title
;
 Anion dependent self-assembly of sandwich 13-metal Ni-Ln nanoclusters
 with a long-chain Schiff base ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1748
_journal_page_last               1752
_journal_paper_doi               10.1039/c6dt03830a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C156 H192 Dy6 N12 Ni7 O66, 4(C H4 O), O2, 9(O)'
_chemical_formula_sum            'C160 H208 Dy6 N12 Ni7 O81'
_chemical_formula_weight         4981.35
_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
_audit_update_record
;
2016-09-16 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.0562(9)
_cell_length_b                   37.109(2)
_cell_length_c                   17.9813(10)
_cell_measurement_reflns_used    8901
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.6322
_cell_measurement_theta_min      1.3329
_cell_volume                     10316.6(10)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            63077
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.276
_refine_diff_density_min         -4.960
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         18037
_refine_ls_number_restraints     818
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0981
_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)+(0.1557P)²+367.5341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.2855
_reflns_number_gt                14007
_reflns_number_total             18037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03830a2.cif
_cod_data_source_block           cluster-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041671--7041674.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7041672
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 0.45989(4) 0.149111(17) 0.57690(4) 0.02605(19) Uani 1 1 d U
Dy2 Dy 0.29474(4) 0.116281(19) 0.32121(4) 0.0306(2) Uani 1 1 d U
Dy3 Dy 0.23512(5) 0.078082(19) 0.52402(4) 0.0343(2) Uani 1 1 d U
Ni2 Ni 0.48903(10) 0.16436(4) 0.41115(10) 0.0206(3) Uani 1 1 d U
Ni3 Ni 0.13632(10) 0.06286(4) 0.31150(10) 0.0212(4) Uani 1 1 d U
Ni4 Ni 0.38051(10) 0.10604(4) 0.70325(10) 0.0208(3) Uani 1 1 d U
N1 N 0.4809(8) 0.0741(3) 0.7742(7) 0.030(3) Uani 1 1 d U
N2 N 0.3529(7) 0.1237(3) 0.7986(7) 0.027(2) Uani 1 1 d U
N3 N 0.5725(7) 0.1340(3) 0.3827(7) 0.030(3) Uani 1 1 d U
N4 N 0.5272(7) 0.2133(3) 0.3845(7) 0.029(3) Uani 1 1 d U
N5 N 0.1396(7) 0.0081(3) 0.2992(7) 0.030(3) Uani 1 1 d U
N6 N 0.0110(7) 0.0683(3) 0.2242(7) 0.027(2) Uani 1 1 d U
O1 O 0.1719(9) 0.0187(4) 0.6162(9) 0.061(4) Uani 1 1 d U
O2 O 0.2984(6) 0.0638(3) 0.6713(6) 0.028(2) Uani 1 1 d U
O3 O 0.5575(9) 0.0939(4) 0.9412(8) 0.061(3) Uani 1 1 d U
O4 O 0.4066(9) 0.1077(4) 0.9743(8) 0.056(3) Uani 1 1 d U
O5 O 0.4514(5) 0.1515(2) 0.7108(5) 0.0215(18) Uani 1 1 d U
O6 O 0.4930(6) 0.2090(2) 0.6539(6) 0.026(2) Uani 1 1 d U
O7 O 0.6533(6) 0.1725(3) 0.6881(6) 0.036(2) Uani 1 1 d U
O8 O 0.5721(5) 0.1639(2) 0.5317(5) 0.0229(19) Uani 1 1 d U
O9 O 0.6419(10) 0.1624(5) 0.2722(9) 0.072(4) Uani 1 1 d U
O10 O 0.6610(10) 0.2361(5) 0.3360(10) 0.079(4) Uani 1 1 d U
O11 O 0.3863(6) 0.1624(2) 0.2978(5) 0.0243(19) Uani 1 1 d U
O12 O 0.2233(6) 0.1581(3) 0.1983(6) 0.031(2) Uani 1 1 d U
O13 O 0.2675(9) 0.0943(3) 0.1467(8) 0.051(3) Uani 1 1 d U
O14 O 0.1927(6) 0.0705(2) 0.2348(5) 0.0243(19) Uani 1 1 d U
O15 O -0.0212(8) -0.0343(4) 0.2471(8) 0.059(3) Uani 1 1 d U
O16 O -0.1233(8) 0.0195(4) 0.1251(9) 0.058(3) Uani 1 1 d U
O17 O 0.0953(6) 0.0634(2) 0.4040(5) 0.0235(19) Uani 1 1 d U
O18 O 0.0923(6) 0.0866(3) 0.5392(6) 0.034(2) Uani 1 1 d U
O19 O 0.4279(5) 0.1214(2) 0.4428(5) 0.0176(17) Uani 1 1 d U
O20 O 0.2621(5) 0.0709(2) 0.4038(5) 0.0224(18) Uani 1 1 d U
O21 O 0.3860(5) 0.0966(2) 0.5892(5) 0.0186(17) Uani 1 1 d U
O22 O 0.1688(6) 0.1322(2) 0.4433(6) 0.0250(19) Uani 1 1 d U
O23 O 0.1446(6) 0.1213(2) 0.3132(5) 0.0237(19) Uani 1 1 d U
O24 O 0.2796(6) 0.1739(2) 0.3793(5) 0.0246(19) Uani 1 1 d U
O25 O 0.4113(5) 0.1940(2) 0.4621(5) 0.0199(18) Uani 1 1 d U
O26 O 0.2626(5) 0.1330(2) 0.6176(5) 0.0225(18) Uani 1 1 d U
O27 O 0.3198(5) 0.1730(2) 0.5612(5) 0.0213(18) Uani 1 1 d U
O28 O 0.2672(10) 0.0152(4) 0.5247(8) 0.060(3) Uani 1 1 d U
O29 O 0.3973(19) 0.0171(8) 0.5503(18) 0.145(9) Uani 1 1 d U
O30 O 0.5670(6) 0.1034(3) 0.6327(7) 0.038(2) Uani 1 1 d U
O31 O 0.5396(10) 0.0583(4) 0.5502(10) 0.077(4) Uani 1 1 d U
O32 O 0.4000(11) 0.0273(4) 0.3852(11) 0.077(4) Uani 1 1 d U
O33 O 0.3874(7) 0.0729(3) 0.3022(8) 0.051(3) Uani 1 1 d U
C1 C 0.1143(14) -0.0077(6) 0.5644(14) 0.067(6) Uani 1 1 d U
H1A H 0.0728 0.0037 0.5158 0.101 Uiso 1 1 calc R
H1B H 0.0848 -0.0194 0.5929 0.101 Uiso 1 1 calc R
H1C H 0.1464 -0.0253 0.5494 0.101 Uiso 1 1 calc R
C2 C 0.2443(12) 0.0064(5) 0.6790(11) 0.047(4) Uani 1 1 d U
C3 C 0.2570(14) -0.0275(5) 0.7167(13) 0.058(5) Uani 1 1 d U
H3A H 0.2110 -0.0437 0.6996 0.069 Uiso 1 1 calc R
C4 C 0.3329(14) -0.0374(5) 0.7763(13) 0.057(5) Uani 1 1 d U
H4A H 0.3403 -0.0602 0.7995 0.069 Uiso 1 1 calc R
C5 C 0.4004(13) -0.0127(5) 0.8029(12) 0.054(5) Uani 1 1 d U
H5A H 0.4523 -0.0192 0.8460 0.065 Uiso 1 1 calc R
C6 C 0.3940(11) 0.0213(5) 0.7680(10) 0.042(4) Uani 1 1 d U
C7 C 0.3146(10) 0.0316(4) 0.7061(9) 0.034(3) Uani 1 1 d U
C8 C 0.4717(11) 0.0425(5) 0.7958(10) 0.042(4) Uani 1 1 d U
H8A H 0.5213 0.0316 0.8345 0.051 Uiso 1 1 calc R
C9 C 0.5705(10) 0.0900(5) 0.8148(10) 0.038(3) Uani 1 1 d U
H9A H 0.6127 0.0707 0.8354 0.046 Uiso 1 1 calc R
H9B H 0.5826 0.1036 0.7749 0.046 Uiso 1 1 calc R
C10 C 0.5780(12) 0.1142(5) 0.8846(11) 0.049(4) Uani 1 1 d U
H10A H 0.6364 0.1236 0.9116 0.058 Uiso 1 1 calc R
H10B H 0.5385 0.1344 0.8639 0.058 Uiso 1 1 calc R
C12 C 0.5578(16) 0.1154(7) 1.0093(15) 0.073(6) Uani 1 1 d U
H12A H 0.5426 0.1402 0.9923 0.088 Uiso 1 1 calc R
H12B H 0.6145 0.1150 1.0550 0.088 Uiso 1 1 calc R
C13 C 0.4913(15) 0.0986(7) 1.0338(13) 0.067(6) Uani 1 1 d U
H13A H 0.4983 0.0727 1.0372 0.080 Uiso 1 1 calc R
H13B H 0.4994 0.1075 1.0873 0.080 Uiso 1 1 calc R
C15 C 0.3703(12) 0.0812(5) 0.9100(10) 0.046(4) Uani 1 1 d U
H15A H 0.3406 0.0626 0.9262 0.055 Uiso 1 1 calc R
H15B H 0.4157 0.0700 0.8991 0.055 Uiso 1 1 calc R
C16 C 0.3072(10) 0.1006(4) 0.8340(9) 0.036(3) Uani 1 1 d U
H16A H 0.2725 0.0831 0.7936 0.044 Uiso 1 1 calc R
H16B H 0.2685 0.1153 0.8483 0.044 Uiso 1 1 calc R
C17 C 0.3622(9) 0.1568(4) 0.8226(9) 0.032(3) Uani 1 1 d U
H17A H 0.3413 0.1627 0.8612 0.038 Uiso 1 1 calc R
C18 C 0.4016(9) 0.1858(4) 0.7963(9) 0.030(3) Uani 1 1 d U
C19 C 0.3945(11) 0.2200(4) 0.8263(10) 0.040(4) Uani 1 1 d U
H19A H 0.3708 0.2219 0.8642 0.048 Uiso 1 1 calc R
C20 C 0.4216(11) 0.2508(4) 0.8015(11) 0.043(4) Uani 1 1 d U
H20A H 0.4177 0.2731 0.8234 0.052 Uiso 1 1 calc R
C21 C 0.4553(10) 0.2481(4) 0.7427(10) 0.036(3) Uani 1 1 d U
H21A H 0.4722 0.2687 0.7238 0.044 Uiso 1 1 calc R
C22 C 0.4632(8) 0.2147(3) 0.7131(8) 0.023(3) Uani 1 1 d U
C23 C 0.4383(8) 0.1819(3) 0.7405(8) 0.023(3) Uani 1 1 d U
C24 C 0.5243(10) 0.2397(4) 0.6252(9) 0.033(3) Uani 1 1 d U
H24A H 0.5715 0.2506 0.6705 0.050 Uiso 1 1 calc R
H24B H 0.4785 0.2569 0.6011 0.050 Uiso 1 1 calc R
H24C H 0.5437 0.2319 0.5848 0.050 Uiso 1 1 calc R
C25 C 0.6932(12) 0.1759(5) 0.7747(10) 0.049(4) Uani 1 1 d U
H25A H 0.6534 0.1869 0.7929 0.073 Uiso 1 1 calc R
H25B H 0.7440 0.1906 0.7907 0.073 Uiso 1 1 calc R
H25C H 0.7090 0.1525 0.7991 0.073 Uiso 1 1 calc R
C26 C 0.7010(8) 0.1571(4) 0.6510(8) 0.026(3) Uani 1 1 d U
C27 C 0.7862(10) 0.1464(4) 0.6912(10) 0.038(3) Uani 1 1 d U
H27A H 0.8168 0.1501 0.7473 0.045 Uiso 1 1 calc R
C28 C 0.8252(10) 0.1300(5) 0.6461(11) 0.045(4) Uani 1 1 d U
H28A H 0.8822 0.1223 0.6722 0.054 Uiso 1 1 calc R
C29 C 0.7801(10) 0.1253(5) 0.5636(11) 0.042(4) Uani 1 1 d U
H29A H 0.8079 0.1147 0.5343 0.051 Uiso 1 1 calc R
C30 C 0.6943(9) 0.1356(4) 0.5218(10) 0.034(3) Uani 1 1 d U
C31 C 0.6526(9) 0.1533(4) 0.5652(9) 0.029(3) Uani 1 1 d U
C32 C 0.6500(11) 0.1263(5) 0.4348(10) 0.041(4) Uani 1 1 d U
H32A H 0.6825 0.1130 0.4140 0.050 Uiso 1 1 calc R
C33 C 0.5476(11) 0.1222(5) 0.2980(11) 0.047(4) Uani 1 1 d U
H33A H 0.4890 0.1128 0.2755 0.056 Uiso 1 1 calc R
H33B H 0.5858 0.1031 0.2969 0.056 Uiso 1 1 calc R
C34 C 0.5525(12) 0.1530(5) 0.2467(11) 0.051(4) Uani 1 1 d U
H34A H 0.5269 0.1462 0.1892 0.062 Uiso 1 1 calc R
H34D H 0.5208 0.1735 0.2535 0.062 Uiso 1 1 calc R
C36 C 0.651(2) 0.1916(9) 0.230(2) 0.112(10) Uani 1 1 d U
H36A H 0.5941 0.2013 0.1955 0.134 Uiso 1 1 calc R
H36B H 0.6791 0.1847 0.1959 0.134 Uiso 1 1 calc R
C37 C 0.7045(16) 0.2204(7) 0.2920(16) 0.079(7) Uani 1 1 d U
H37D H 0.7579 0.2095 0.3307 0.095 Uiso 1 1 calc R
H37B H 0.7195 0.2392 0.2628 0.095 Uiso 1 1 calc R
C39 C 0.6810(11) 0.2198(5) 0.4122(12) 0.052(4) Uani 1 1 d U
H39A H 0.7366 0.2283 0.4522 0.063 Uiso 1 1 calc R
H39B H 0.6842 0.1938 0.4074 0.063 Uiso 1 1 calc R
C40 C 0.6105(9) 0.2294(4) 0.4393(9) 0.037(3) Uani 1 1 d U
H40A H 0.6268 0.2208 0.4948 0.045 Uiso 1 1 calc R
H40B H 0.6046 0.2554 0.4393 0.045 Uiso 1 1 calc R
C41 C 0.4776(9) 0.2340(4) 0.3282(9) 0.033(3) Uani 1 1 d U
H41A H 0.4989 0.2569 0.3264 0.040 Uiso 1 1 calc R
C42 C 0.3898(9) 0.2259(4) 0.2649(8) 0.028(3) Uani 1 1 d U
C43 C 0.3453(10) 0.2548(4) 0.2143(9) 0.038(3) Uani 1 1 d U
H43A H 0.3733 0.2769 0.2212 0.045 Uiso 1 1 calc R
C44 C 0.2639(10) 0.2518(4) 0.1561(10) 0.037(3) Uani 1 1 d U
H44A H 0.2373 0.2712 0.1219 0.044 Uiso 1 1 calc R
C45 C 0.2191(10) 0.2190(4) 0.1474(8) 0.032(3) Uani 1 1 d U
H45A H 0.1623 0.2168 0.1084 0.039 Uiso 1 1 calc R
C46 C 0.2608(8) 0.1900(4) 0.1978(8) 0.027(3) Uani 1 1 d U
C47 C 0.3498(8) 0.1921(4) 0.2563(8) 0.023(3) Uani 1 1 d U
C48 C 0.1343(10) 0.1532(5) 0.1402(10) 0.040(4) Uani 1 1 d U
H48A H 0.1229 0.1675 0.0922 0.060 Uiso 1 1 calc R
H48B H 0.0968 0.1607 0.1648 0.060 Uiso 1 1 calc R
H48C H 0.1241 0.1283 0.1252 0.060 Uiso 1 1 calc R
C49 C 0.3225(15) 0.1063(6) 0.1105(14) 0.068(6) Uani 1 1 d U
H49A H 0.3308 0.1319 0.1180 0.102 Uiso 1 1 calc R
H49B H 0.2965 0.1008 0.0530 0.102 Uiso 1 1 calc R
H49C H 0.3774 0.0943 0.1362 0.102 Uiso 1 1 calc R
C50 C 0.2478(10) 0.0576(4) 0.1382(9) 0.038(3) Uani 1 1 d U
C51 C 0.2678(11) 0.0334(5) 0.0899(10) 0.046(4) Uani 1 1 d U
H51A H 0.2956 0.0413 0.0582 0.055 Uiso 1 1 calc R
C52 C 0.2458(11) -0.0028(5) 0.0892(10) 0.043(4) Uani 1 1 d U
H52A H 0.2570 -0.0189 0.0552 0.052 Uiso 1 1 calc R
C53 C 0.2091(10) -0.0146(4) 0.1363(10) 0.042(4) Uani 1 1 d U
H53A H 0.1955 -0.0389 0.1354 0.050 Uiso 1 1 calc R
C54 C 0.1902(9) 0.0093(4) 0.1885(9) 0.030(3) Uani 1 1 d U
C55 C 0.2086(8) 0.0459(4) 0.1886(8) 0.027(3) Uani 1 1 d U
C56 C 0.1589(8) -0.0078(4) 0.2453(9) 0.029(3) Uani 1 1 d U
H56A H 0.1525 -0.0327 0.2418 0.035 Uiso 1 1 calc R
C57 C 0.1141(9) -0.0158(4) 0.3491(9) 0.035(3) Uani 1 1 d U
H57A H 0.1437 -0.0085 0.4062 0.042 Uiso 1 1 calc R
H57B H 0.1323 -0.0401 0.3446 0.042 Uiso 1 1 calc R
C58 C 0.0191(10) -0.0156(5) 0.3248(10) 0.040(4) Uani 1 1 d U
H58A H 0.0060 -0.0278 0.3660 0.047 Uiso 1 1 calc R
H58B H -0.0022 0.0089 0.3194 0.047 Uiso 1 1 calc R
C60 C -0.1136(15) -0.0331(7) 0.2097(14) 0.074(6) Uani 1 1 d U
H60A H -0.1335 -0.0182 0.2427 0.089 Uiso 1 1 calc R
H60B H -0.1363 -0.0572 0.2079 0.089 Uiso 1 1 calc R
C61 C -0.1465(13) -0.0185(6) 0.1268(12) 0.057(5) Uani 1 1 d U
H61A H -0.2090 -0.0208 0.1011 0.069 Uiso 1 1 calc R
H61B H -0.1237 -0.0326 0.0950 0.069 Uiso 1 1 calc R
C63 C -0.0459(10) 0.0249(5) 0.1103(10) 0.037(3) Uani 1 1 d U
H63A H -0.0603 0.0219 0.0523 0.045 Uiso 1 1 calc R
H63B H -0.0022 0.0072 0.1407 0.045 Uiso 1 1 calc R
C64 C -0.0115(9) 0.0624(4) 0.1375(9) 0.033(3) Uani 1 1 d U
H64A H 0.0394 0.0662 0.1274 0.040 Uiso 1 1 calc R
H64B H -0.0548 0.0798 0.1053 0.040 Uiso 1 1 calc R
C65 C -0.0479(9) 0.0809(4) 0.2413(9) 0.033(3) Uani 1 1 d U
H65A H -0.1002 0.0853 0.1964 0.040 Uiso 1 1 calc R
C66 C -0.0462(9) 0.0895(4) 0.3218(9) 0.032(3) Uani 1 1 d U
C67 C -0.1193(10) 0.1076(4) 0.3210(11) 0.039(4) Uani 1 1 d U
H67A H -0.1665 0.1121 0.2714 0.047 Uiso 1 1 calc R
C68 C -0.1213(10) 0.1187(4) 0.3929(11) 0.040(4) Uani 1 1 d U
H68A H -0.1698 0.1307 0.3915 0.048 Uiso 1 1 calc R
C69 C -0.0524(10) 0.1122(4) 0.4671(11) 0.040(4) Uani 1 1 d U
H69A H -0.0538 0.1199 0.5157 0.048 Uiso 1 1 calc R
C70 C 0.0188(9) 0.0943(4) 0.4683(9) 0.030(3) Uani 1 1 d U
C71 C 0.0246(9) 0.0809(4) 0.3962(9) 0.029(3) Uani 1 1 d U
C72 C 0.0936(10) 0.0985(4) 0.6159(10) 0.037(3) Uani 1 1 d U
H72A H 0.0377 0.0946 0.6154 0.055 Uiso 1 1 calc R
H72B H 0.1075 0.1237 0.6233 0.055 Uiso 1 1 calc R
H72C H 0.1363 0.0851 0.6601 0.055 Uiso 1 1 calc R
C73 C 0.0766(9) 0.1721(4) 0.3414(9) 0.033(3) Uani 1 1 d U
H73A H 0.0741 0.1835 0.3882 0.049 Uiso 1 1 calc R
H73B H 0.0195 0.1647 0.3039 0.049 Uiso 1 1 calc R
H73C H 0.0992 0.1888 0.3145 0.049 Uiso 1 1 calc R
C74 C 0.1333(8) 0.1403(4) 0.3682(9) 0.025(3) Uani 1 1 d U
C75 C 0.2957(10) 0.2369(4) 0.4189(10) 0.039(4) Uani 1 1 d U
H75A H 0.2345 0.2375 0.3854 0.058 Uiso 1 1 calc R
H75B H 0.3242 0.2533 0.3970 0.058 Uiso 1 1 calc R
H75C H 0.3071 0.2439 0.4739 0.058 Uiso 1 1 calc R
C76 C 0.3298(8) 0.1984(3) 0.4193(8) 0.021(3) Uani 1 1 d U
C77 C 0.2025(10) 0.1920(4) 0.5887(10) 0.036(3) Uani 1 1 d U
H77A H 0.2117 0.2141 0.5660 0.054 Uiso 1 1 calc R
H77B H 0.2095 0.1961 0.6439 0.054 Uiso 1 1 calc R
H77C H 0.1451 0.1833 0.5561 0.054 Uiso 1 1 calc R
C78 C 0.2668(8) 0.1645(3) 0.5891(8) 0.020(3) Uani 1 1 d U
C79 C 0.3407(19) -0.0412(7) 0.5559(18) 0.094(8) Uani 1 1 d U
H79A H 0.2851 -0.0519 0.5428 0.140 Uiso 1 1 calc R
H79B H 0.3763 -0.0438 0.6135 0.140 Uiso 1 1 calc R
H79C H 0.3678 -0.0531 0.5254 0.140 Uiso 1 1 calc R
C80 C 0.3290(13) 0.0001(5) 0.5327(12) 0.054(5) Uani 1 1 d U
C81 C 0.6742(11) 0.0587(5) 0.6653(12) 0.052(4) Uani 1 1 d U
H81A H 0.7009 0.0723 0.7153 0.077 Uiso 1 1 calc R
H81B H 0.7098 0.0597 0.6359 0.077 Uiso 1 1 calc R
H81C H 0.6675 0.0341 0.6779 0.077 Uiso 1 1 calc R
C82 C 0.5866(11) 0.0746(5) 0.6131(11) 0.043(4) Uani 1 1 d U
C83 C 0.4460(18) 0.0191(8) 0.2759(17) 0.087(7) Uani 1 1 d U
H83A H 0.4500 0.0332 0.2328 0.130 Uiso 1 1 calc R
H83B H 0.4059 -0.0003 0.2524 0.130 Uiso 1 1 calc R
H83C H 0.5019 0.0095 0.3103 0.130 Uiso 1 1 calc R
C84 C 0.4132(9) 0.0441(4) 0.3294(10) 0.032(3) Uani 1 1 d U
O34 O -0.047(2) 0.2082(10) 0.542(2) 0.089(10) Uani 0.50 1 d PU
H34B H -0.0593 0.1968 0.5749 0.107 Uiso 0.50 1 calc PR
C85 C -0.046(2) 0.2465(9) 0.560(2) 0.043(8) Uani 0.50 1 d PU
H85A H -0.0028 0.2582 0.5476 0.065 Uiso 0.50 1 calc PR
H85B H -0.0333 0.2498 0.6167 0.065 Uiso 0.50 1 calc PR
H85C H -0.1018 0.2566 0.5266 0.065 Uiso 0.50 1 calc PR
O35 O -0.168(3) 0.1669(16) 0.111(4) 0.150(19) Uani 0.50 1 d PDU
H35B H -0.1559 0.1798 0.1515 0.180 Uiso 0.50 1 calc PR
C86 C -0.100(4) 0.1698(18) 0.082(4) 0.11(2) Uani 0.50 1 d PDU
H86A H -0.0468 0.1609 0.1239 0.164 Uiso 0.50 1 calc PR
H86B H -0.0932 0.1946 0.0712 0.164 Uiso 0.50 1 calc PR
H86C H -0.1159 0.1559 0.0332 0.164 Uiso 0.50 1 calc PR
O36 O 1.015(3) 0.0866(15) 0.949(3) 0.28(2) Uani 1 1 d DU
H36D H 1.0009 0.0668 0.9598 0.337 Uiso 1 1 calc R
C88 C 0.964(3) 0.0947(15) 0.863(3) 0.19(2) Uani 1 1 d DU
H88A H 0.9829 0.1172 0.8498 0.224 Uiso 1 1 calc R
H88B H 0.9041 0.0962 0.8520 0.224 Uiso 1 1 calc R
H88C H 0.9721 0.0759 0.8301 0.224 Uiso 1 1 calc R
O37 O 0.104(3) 0.1693(15) 0.774(3) 0.27(2) Uani 1 1 d U
O38 O 0.8064(9) 0.1048(4) 0.9492(9) 0.065(4) Uani 1 1 d U
O39 O -0.2624(12) 0.0641(5) 0.0648(12) 0.093(5) Uani 1 1 d U
O40 O 0.3633(18) 0.2000(7) 1.0318(16) 0.058(7) Uani 0.50 1 d PU
O41 O 0.5931(16) 0.0090(7) 0.9990(14) 0.050(6) Uani 0.50 1 d PU
O42 O -0.0361(8) 0.1891(3) -0.0478(7) 0.046(3) Uiso 1 1 d .
O43 O 0.2720(19) 0.1879(8) 0.9784(17) 0.064(7) Uani 0.50 1 d PU
Ni1 Ni 0.5000 0.0000 0.5000 0.061 Uani 1 2 d SU
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
O21 Dy1 O30 73.7(3) . .
O21 Dy1 O8 137.4(3) . .
O30 Dy1 O8 74.3(3) . .
O21 Dy1 O27 77.2(3) . .
O30 Dy1 O27 147.5(3) . .
O8 Dy1 O27 138.2(3) . .
O21 Dy1 O19 80.9(3) . .
O30 Dy1 O19 85.9(3) . .
O8 Dy1 O19 69.4(3) . .
O27 Dy1 O19 103.6(3) . .
O21 Dy1 O5 71.8(3) . .
O30 Dy1 O5 88.0(3) . .
O8 Dy1 O5 133.9(3) . .
O27 Dy1 O5 69.2(3) . .
O19 Dy1 O5 152.7(3) . .
O21 Dy1 O25 128.1(3) . .
O30 Dy1 O25 138.5(3) . .
O8 Dy1 O25 67.0(3) . .
O27 Dy1 O25 72.4(3) . .
O19 Dy1 O25 67.1(3) . .
O5 Dy1 O25 130.0(3) . .
O21 Dy1 O6 131.8(3) . .
O30 Dy1 O6 115.9(4) . .
O8 Dy1 O6 87.7(3) . .
O27 Dy1 O6 74.3(3) . .
O19 Dy1 O6 143.3(3) . .
O5 Dy1 O6 62.1(3) . .
O25 Dy1 O6 77.8(3) . .
O21 Dy1 Ni2 121.09(19) . .
O30 Dy1 Ni2 97.0(3) . .
O8 Dy1 Ni2 38.2(2) . .
O27 Dy1 Ni2 110.4(2) . .
O19 Dy1 Ni2 40.17(19) . .
O5 Dy1 Ni2 167.0(2) . .
O25 Dy1 Ni2 42.20(19) . .
O6 Dy1 Ni2 105.1(2) . .
O21 Dy1 Ni4 36.62(19) . .
O30 Dy1 Ni4 80.7(2) . .
O8 Dy1 Ni4 153.7(2) . .
O27 Dy1 Ni4 67.2(2) . .
O19 Dy1 Ni4 117.41(19) . .
O5 Dy1 Ni4 35.3(2) . .
O25 Dy1 Ni4 139.24(19) . .
O6 Dy1 Ni4 95.9(2) . .
Ni2 Dy1 Ni4 157.44(4) . .
O33 Dy2 O19 75.8(4) . .
O33 Dy2 O24 148.3(3) . .
O19 Dy2 O24 76.8(3) . .
O33 Dy2 O14 77.1(3) . .
O19 Dy2 O14 140.7(3) . .
O24 Dy2 O14 134.5(3) . .
O33 Dy2 O20 87.5(4) . .
O19 Dy2 O20 82.7(3) . .
O24 Dy2 O20 104.4(3) . .
O14 Dy2 O20 68.2(3) . .
O33 Dy2 O11 86.5(4) . .
O19 Dy2 O11 71.2(3) . .
O24 Dy2 O11 69.8(3) . .
O14 Dy2 O11 134.5(3) . .
O20 Dy2 O11 153.9(3) . .
O33 Dy2 O23 139.9(4) . .
O19 Dy2 O23 126.5(3) . .
O24 Dy2 O23 70.7(3) . .
O14 Dy2 O23 65.3(3) . .
O20 Dy2 O23 66.4(3) . .
O11 Dy2 O23 129.9(3) . .
O33 Dy2 O12 113.0(4) . .
O19 Dy2 O12 131.5(3) . .
O24 Dy2 O12 75.0(3) . .
O14 Dy2 O12 85.5(3) . .
O20 Dy2 O12 142.5(3) . .
O11 Dy2 O12 62.3(3) . .
O23 Dy2 O12 78.6(3) . .
O33 Dy2 Ni3 99.5(3) . .
O19 Dy2 Ni3 122.29(19) . .
O24 Dy2 Ni3 108.5(2) . .
O14 Dy2 Ni3 37.4(2) . .
O20 Dy2 Ni3 39.7(2) . .
O11 Dy2 Ni3 166.2(2) . .
O23 Dy2 Ni3 41.2(2) . .
O12 Dy2 Ni3 103.8(2) . .
O28 Dy3 O20 76.5(4) . .
O28 Dy3 O21 94.6(4) . .
O20 Dy3 O21 84.2(3) . .
O28 Dy3 O22 147.8(4) . .
O20 Dy3 O22 77.0(3) . .
O21 Dy3 O22 100.5(3) . .
O28 Dy3 O2 77.8(4) . .
O20 Dy3 O2 141.2(3) . .
O21 Dy3 O2 69.4(3) . .
O22 Dy3 O2 134.1(3) . .
O28 Dy3 O17 85.7(4) . .
O20 Dy3 O17 71.1(3) . .
O21 Dy3 O17 154.6(3) . .
O22 Dy3 O17 68.7(3) . .
O2 Dy3 O17 134.8(3) . .
O28 Dy3 O26 142.7(4) . .
O20 Dy3 O26 128.8(3) . .
O21 Dy3 O26 66.1(3) . .
O22 Dy3 O26 69.4(3) . .
O2 Dy3 O26 65.7(3) . .
O17 Dy3 O26 125.7(3) . .
O28 Dy3 O18 110.1(4) . .
O20 Dy3 O18 130.9(3) . .
O21 Dy3 O18 140.1(3) . .
O22 Dy3 O18 75.1(3) . .
O2 Dy3 O18 85.3(3) . .
O17 Dy3 O18 61.4(3) . .
O26 Dy3 O18 75.6(3) . .
O28 Dy3 Ni4 103.0(3) . .
O20 Dy3 Ni4 124.2(2) . .
O21 Dy3 Ni4 40.00(19) . .
O22 Dy3 Ni4 106.8(2) . .
O2 Dy3 Ni4 37.6(2) . .
O17 Dy3 Ni4 163.5(2) . .
O26 Dy3 Ni4 41.6(2) . .
O18 Dy3 Ni4 102.2(2) . .
O8 Ni2 N3 90.9(4) . .
O8 Ni2 O11 168.3(3) . .
N3 Ni2 O11 97.2(4) . .
O8 Ni2 N4 96.3(4) . .
N3 Ni2 N4 96.2(5) . .
O11 Ni2 N4 91.2(4) . .
O8 Ni2 O19 84.7(3) . .
N3 Ni2 O19 97.3(4) . .
O11 Ni2 O19 85.9(3) . .
N4 Ni2 O19 166.5(4) . .
O8 Ni2 O25 80.3(3) . .
N3 Ni2 O25 170.7(4) . .
O11 Ni2 O25 91.1(3) . .
N4 Ni2 O25 87.8(4) . .
O19 Ni2 O25 79.1(3) . .
O8 Ni2 Dy1 48.0(2) . .
N3 Ni2 Dy1 121.5(4) . .
O11 Ni2 Dy1 120.2(2) . .
N4 Ni2 Dy1 123.4(3) . .
O19 Ni2 Dy1 48.8(2) . .
O25 Ni2 Dy1 49.9(2) . .
O14 Ni3 N5 91.3(4) . .
O14 Ni3 O17 168.2(4) . .
N5 Ni3 O17 97.5(4) . .
O14 Ni3 N6 96.2(4) . .
N5 Ni3 N6 94.7(5) . .
O17 Ni3 N6 91.0(4) . .
O14 Ni3 O20 84.1(3) . .
N5 Ni3 O20 99.2(4) . .
O17 Ni3 O20 86.7(3) . .
N6 Ni3 O20 166.0(4) . .
O14 Ni3 O23 79.7(3) . .
N5 Ni3 O23 171.0(4) . .
O17 Ni3 O23 91.2(3) . .
N6 Ni3 O23 87.3(4) . .
O20 Ni3 O23 79.0(3) . .
O14 Ni3 Dy2 48.0(3) . .
N5 Ni3 Dy2 122.9(3) . .
O17 Ni3 Dy2 120.1(2) . .
N6 Ni3 Dy2 123.0(3) . .
O20 Ni3 Dy2 48.2(2) . .
O23 Ni3 Dy2 49.6(2) . .
O2 Ni4 N1 91.4(4) . .
O2 Ni4 O5 168.3(4) . .
N1 Ni4 O5 97.0(4) . .
O2 Ni4 N2 96.3(4) . .
N1 Ni4 N2 95.2(5) . .
O5 Ni4 N2 91.1(4) . .
O2 Ni4 O21 84.6(3) . .
N1 Ni4 O21 98.1(4) . .
O5 Ni4 O21 86.2(3) . .
N2 Ni4 O21 166.6(4) . .
O2 Ni4 O26 80.5(4) . .
N1 Ni4 O26 171.4(4) . .
O5 Ni4 O26 90.6(3) . .
N2 Ni4 O26 88.6(4) . .
O21 Ni4 O26 78.3(3) . .
O2 Ni4 Dy3 48.1(3) . .
N1 Ni4 Dy3 121.2(3) . .
O5 Ni4 Dy3 120.3(3) . .
N2 Ni4 Dy3 124.8(3) . .
O21 Ni4 Dy3 47.5(2) . .
O26 Ni4 Dy3 50.8(2) . .
O2 Ni4 Dy1 125.8(3) . .
N1 Ni4 Dy1 102.7(3) . .
O5 Ni4 Dy1 44.3(2) . .
N2 Ni4 Dy1 133.1(3) . .
O21 Ni4 Dy1 42.0(2) . .
O26 Ni4 Dy1 80.0(2) . .
Dy3 Ni4 Dy1 81.14(4) . .
C8 N1 C9 116.4(13) . .
C8 N1 Ni4 123.5(11) . .
C9 N1 Ni4 119.4(9) . .
C17 N2 C16 114.9(12) . .
C17 N2 Ni4 122.7(9) . .
C16 N2 Ni4 121.5(9) . .
C32 N3 C33 116.7(13) . .
C32 N3 Ni2 123.3(10) . .
C33 N3 Ni2 119.8(10) . .
C41 N4 C40 114.8(13) . .
C41 N4 Ni2 123.5(10) . .
C40 N4 Ni2 121.0(9) . .
C56 N5 C57 115.0(12) . .
C56 N5 Ni3 124.2(10) . .
C57 N5 Ni3 120.7(10) . .
C65 N6 C64 116.2(12) . .
C65 N6 Ni3 122.0(10) . .
C64 N6 Ni3 121.3(9) . .
C2 O1 C1 116.6(16) . .
C7 O2 Ni4 125.9(9) . .
C7 O2 Dy3 127.9(9) . .
Ni4 O2 Dy3 94.3(3) . .
C10 O3 C12 113.3(16) . .
C13 O4 C15 113.4(15) . .
C23 O5 Ni4 122.7(8) . .
C23 O5 Dy1 121.2(8) . .
Ni4 O5 Dy1 100.5(3) . .
C22 O6 C24 118.0(10) . .
C22 O6 Dy1 119.0(7) . .
C24 O6 Dy1 121.5(8) . .
C26 O7 C25 117.5(12) . .
C31 O8 Ni2 128.4(8) . .
C31 O8 Dy1 126.8(8) . .
Ni2 O8 Dy1 93.8(3) . .
C36 O9 C34 111(2) . .
C39 O10 C37 113.4(18) . .
C47 O11 Ni2 121.9(8) . .
C47 O11 Dy2 119.5(7) . .
Ni2 O11 Dy2 101.1(3) . .
C46 O12 C48 117.4(11) . .
C46 O12 Dy2 119.1(8) . .
C48 O12 Dy2 121.5(9) . .
C50 O13 C49 115.5(14) . .
C55 O14 Ni3 127.7(9) . .
C55 O14 Dy2 126.2(8) . .
Ni3 O14 Dy2 94.6(3) . .
C60 O15 C58 114.6(16) . .
C63 O16 C61 114.0(14) . .
C71 O17 Ni3 121.6(8) . .
C71 O17 Dy3 118.5(8) . .
Ni3 O17 Dy3 100.0(3) . .
C70 O18 C72 117.4(11) . .
C70 O18 Dy3 117.0(8) . .
C72 O18 Dy3 120.4(8) . .
Ni2 O19 Dy2 101.5(3) . .
Ni2 O19 Dy1 91.0(3) . .
Dy2 O19 Dy1 131.1(3) . .
Ni3 O20 Dy3 101.9(3) . .
Ni3 O20 Dy2 92.1(3) . .
Dy3 O20 Dy2 130.1(4) . .
Ni4 O21 Dy1 101.4(3) . .
Ni4 O21 Dy3 92.5(3) . .
Dy1 O21 Dy3 132.9(4) . .
C74 O22 Dy3 136.0(8) . .
C74 O23 Ni3 121.6(8) . .
C74 O23 Dy2 118.3(8) . .
Ni3 O23 Dy2 89.1(3) . .
C76 O24 Dy2 135.5(8) . .
C76 O25 Ni2 120.2(8) . .
C76 O25 Dy1 118.4(7) . .
Ni2 O25 Dy1 87.9(3) . .
C78 O26 Ni4 120.4(8) . .
C78 O26 Dy3 119.1(7) . .
Ni4 O26 Dy3 87.5(3) . .
C78 O27 Dy1 134.5(8) . .
C80 O28 Dy3 132.4(15) . .
C80 O29 Ni1 122(2) . .
C82 O30 Dy1 139.5(11) . .
C82 O31 Ni1 141.2(13) . .
C84 O32 Ni1 127.8(12) . .
C84 O33 Dy2 135.0(11) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C2 C3 127.4(17) . .
O1 C2 C7 113.6(14) . .
C3 C2 C7 119.0(17) . .
C4 C3 C2 122.2(19) . .
C4 C3 H3A 118.9 . .
C2 C3 H3A 118.9 . .
C3 C4 C5 118.5(18) . .
C3 C4 H4A 120.7 . .
C5 C4 H4A 120.7 . .
C4 C5 C6 123.1(18) . .
C4 C5 H5A 118.4 . .
C6 C5 H5A 118.4 . .
C7 C6 C5 118.1(16) . .
C7 C6 C8 124.9(15) . .
C5 C6 C8 117.0(16) . .
O2 C7 C6 124.2(14) . .
O2 C7 C2 116.8(14) . .
C6 C7 C2 119.0(15) . .
N1 C8 C6 128.0(15) . .
N1 C8 H8A 116.0 . .
C6 C8 H8A 116.0 . .
C10 C9 N1 110.5(13) . .
C10 C9 H9A 109.5 . .
N1 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
N1 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
O3 C10 C9 108.7(15) . .
O3 C10 H10A 110.0 . .
C9 C10 H10A 110.0 . .
O3 C10 H10B 110.0 . .
C9 C10 H10B 110.0 . .
H10A C10 H10B 108.3 . .
O3 C12 C13 106.4(18) . .
O3 C12 H12A 110.5 . .
C13 C12 H12A 110.5 . .
O3 C12 H12B 110.5 . .
C13 C12 H12B 110.5 . .
H12A C12 H12B 108.6 . .
O4 C13 C12 109.3(18) . .
O4 C13 H13A 109.8 . .
C12 C13 H13A 109.8 . .
O4 C13 H13B 109.8 . .
C12 C13 H13B 109.8 . .
H13A C13 H13B 108.3 . .
O4 C15 C16 107.4(14) . .
O4 C15 H15A 110.2 . .
C16 C15 H15A 110.2 . .
O4 C15 H15B 110.2 . .
C16 C15 H15B 110.2 . .
H15A C15 H15B 108.5 . .
N2 C16 C15 111.2(13) . .
N2 C16 H16A 109.4 . .
C15 C16 H16A 109.4 . .
N2 C16 H16B 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
N2 C17 C18 127.4(13) . .
N2 C17 H17A 116.3 . .
C18 C17 H17A 116.3 . .
C23 C18 C19 120.5(13) . .
C23 C18 C17 124.5(13) . .
C19 C18 C17 114.8(13) . .
C20 C19 C18 122.1(14) . .
C20 C19 H19A 118.9 . .
C18 C19 H19A 118.9 . .
C19 C20 C21 119.0(15) . .
C19 C20 H20A 120.5 . .
C21 C20 H20A 120.5 . .
C22 C21 C20 119.5(14) . .
C22 C21 H21A 120.2 . .
C20 C21 H21A 120.2 . .
O6 C22 C21 124.5(12) . .
O6 C22 C23 113.1(11) . .
C21 C22 C23 122.5(12) . .
O5 C23 C18 126.1(12) . .
O5 C23 C22 117.6(11) . .
C18 C23 C22 116.3(12) . .
O6 C24 H24A 109.5 . .
O6 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
O6 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O7 C25 H25A 109.5 . .
O7 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O7 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O7 C26 C27 125.0(13) . .
O7 C26 C31 112.1(11) . .
C27 C26 C31 122.9(13) . .
C26 C27 C28 118.6(15) . .
C26 C27 H27A 120.7 . .
C28 C27 H27A 120.7 . .
C29 C28 C27 120.2(15) . .
C29 C28 H28A 119.9 . .
C27 C28 H28A 119.9 . .
C28 C29 C30 122.3(15) . .
C28 C29 H29A 118.8 . .
C30 C29 H29A 118.8 . .
C29 C30 C31 119.2(14) . .
C29 C30 C32 117.8(14) . .
C31 C30 C32 123.0(13) . .
O8 C31 C26 119.3(12) . .
O8 C31 C30 124.0(13) . .
C26 C31 C30 116.6(13) . .
N3 C32 C30 129.4(14) . .
N3 C32 H32A 115.3 . .
C30 C32 H32A 115.3 . .
N3 C33 C34 110.4(15) . .
N3 C33 H33A 109.6 . .
C34 C33 H33A 109.6 . .
N3 C33 H33B 109.6 . .
C34 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
O9 C34 C33 108.5(16) . .
O9 C34 H34A 110.0 . .
C33 C34 H34A 110.0 . .
O9 C34 H34D 110.0 . .
C33 C34 H34D 110.0 . .
H34A C34 H34D 108.4 . .
O9 C36 C37 109(3) . .
O9 C36 H36A 109.9 . .
C37 C36 H36A 109.9 . .
O9 C36 H36B 109.9 . .
C37 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
O10 C37 C36 113(2) . .
O10 C37 H37D 108.9 . .
C36 C37 H37D 108.9 . .
O10 C37 H37B 108.9 . .
C36 C37 H37B 108.9 . .
H37D C37 H37B 107.7 . .
O10 C39 C40 108.2(16) . .
O10 C39 H39A 110.1 . .
C40 C39 H39A 110.1 . .
O10 C39 H39B 110.1 . .
C40 C39 H39B 110.1 . .
H39A C39 H39B 108.4 . .
N4 C40 C39 111.2(13) . .
N4 C40 H40A 109.4 . .
C39 C40 H40A 109.4 . .
N4 C40 H40B 109.4 . .
C39 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
N4 C41 C42 127.6(13) . .
N4 C41 H41A 116.2 . .
C42 C41 H41A 116.2 . .
C43 C42 C47 120.4(13) . .
C43 C42 C41 116.1(13) . .
C47 C42 C41 123.5(12) . .
C44 C43 C42 122.6(15) . .
C44 C43 H43A 118.7 . .
C42 C43 H43A 118.7 . .
C43 C44 C45 119.4(14) . .
C43 C44 H44A 120.3 . .
C45 C44 H44A 120.3 . .
C46 C45 C44 119.5(14) . .
C46 C45 H45A 120.3 . .
C44 C45 H45A 120.3 . .
O12 C46 C45 124.8(12) . .
O12 C46 C47 113.6(12) . .
C45 C46 C47 121.6(13) . .
O11 C47 C42 126.1(12) . .
O11 C47 C46 117.6(12) . .
C42 C47 C46 116.3(12) . .
O12 C48 H48A 109.5 . .
O12 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
O12 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O13 C49 H49A 109.5 . .
O13 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
O13 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 O13 126.0(15) . .
C51 C50 C55 121.0(15) . .
O13 C50 C55 112.9(13) . .
C50 C51 C52 119.5(16) . .
C50 C51 H51A 120.3 . .
C52 C51 H51A 120.3 . .
C53 C52 C51 120.7(15) . .
C53 C52 H52A 119.6 . .
C51 C52 H52A 119.6 . .
C52 C53 C54 121.2(16) . .
C52 C53 H53A 119.4 . .
C54 C53 H53A 119.4 . .
C55 C54 C53 119.6(14) . .
C55 C54 C56 124.3(12) . .
C53 C54 C56 115.9(14) . .
O14 C55 C54 124.2(13) . .
O14 C55 C50 117.8(13) . .
C54 C55 C50 118.0(13) . .
N5 C56 C54 127.1(13) . .
N5 C56 H56A 116.4 . .
C54 C56 H56A 116.4 . .
N5 C57 C58 112.9(12) . .
N5 C57 H57A 109.0 . .
C58 C57 H57A 109.0 . .
N5 C57 H57B 109.0 . .
C58 C57 H57B 109.0 . .
H57A C57 H57B 107.8 . .
O15 C58 C57 107.1(13) . .
O15 C58 H58A 110.3 . .
C57 C58 H58A 110.3 . .
O15 C58 H58B 110.3 . .
C57 C58 H58B 110.3 . .
H58A C58 H58B 108.5 . .
O15 C60 C61 111.3(18) . .
O15 C60 H60A 109.4 . .
C61 C60 H60A 109.4 . .
O15 C60 H60B 109.4 . .
C61 C60 H60B 109.4 . .
H60A C60 H60B 108.0 . .
C60 C61 O16 112.8(17) . .
C60 C61 H61A 109.0 . .
O16 C61 H61A 109.0 . .
C60 C61 H61B 109.0 . .
O16 C61 H61B 109.0 . .
H61A C61 H61B 107.8 . .
O16 C63 C64 108.8(13) . .
O16 C63 H63A 109.9 . .
C64 C63 H63A 109.9 . .
O16 C63 H63B 109.9 . .
C64 C63 H63B 109.9 . .
H63A C63 H63B 108.3 . .
N6 C64 C63 112.2(12) . .
N6 C64 H64A 109.2 . .
C63 C64 H64A 109.2 . .
N6 C64 H64B 109.2 . .
C63 C64 H64B 109.2 . .
H64A C64 H64B 107.9 . .
N6 C65 C66 129.4(14) . .
N6 C65 H65A 115.3 . .
C66 C65 H65A 115.3 . .
C71 C66 C67 121.1(14) . .
C71 C66 C65 122.5(13) . .
C67 C66 C65 116.3(14) . .
C68 C67 C66 120.5(15) . .
C68 C67 H67A 119.8 . .
C66 C67 H67A 119.8 . .
C67 C68 C69 120.7(15) . .
C67 C68 H68A 119.7 . .
C69 C68 H68A 119.7 . .
C70 C69 C68 119.1(15) . .
C70 C69 H69A 120.4 . .
C68 C69 H69A 120.4 . .
C69 C70 O18 124.2(14) . .
C69 C70 C71 123.6(14) . .
O18 C70 C71 112.3(12) . .
O17 C71 C66 126.1(13) . .
O17 C71 C70 118.9(13) . .
C66 C71 C70 114.9(13) . .
O18 C72 H72A 109.5 . .
O18 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O18 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 C73 H73A 109.5 . .
C74 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C74 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
O22 C74 O23 122.1(12) . .
O22 C74 C73 119.6(12) . .
O23 C74 C73 118.3(12) . .
C76 C75 H75A 109.5 . .
C76 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C76 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O24 C76 O25 124.1(11) . .
O24 C76 C75 120.4(12) . .
O25 C76 C75 115.5(11) . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C78 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
O27 C78 O26 124.1(11) . .
O27 C78 C77 118.8(11) . .
O26 C78 C77 117.1(11) . .
C80 C79 H79A 109.5 . .
C80 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C80 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
O28 C80 O29 120(2) . .
O28 C80 C79 121(2) . .
O29 C80 C79 115(2) . .
C82 C81 H81A 109.5 . .
C82 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C82 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
O30 C82 O31 123.0(15) . .
O30 C82 C81 118.9(16) . .
O31 C82 C81 118.0(16) . .
C84 C83 H83A 109.5 . .
C84 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C84 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
O33 C84 O32 127.3(15) . .
O33 C84 C83 116.1(17) . .
O32 C84 C83 114.5(17) . .
C85 O34 H34B 109.5 . .
O34 C85 H85A 109.5 . .
O34 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
O34 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C86 O35 H35B 109.5 . .
O35 C86 H86A 109.5 . .
O35 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
O35 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C88 O36 H36D 109.5 . .
O36 C88 H88A 109.5 . .
O36 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
O36 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O32 Ni1 O32 179.998(2) . 3_656
O32 Ni1 O31 85.5(5) . .
O32 Ni1 O31 94.5(5) 3_656 .
O32 Ni1 O31 94.5(5) . 3_656
O32 Ni1 O31 85.5(5) 3_656 3_656
O31 Ni1 O31 179.999(1) . 3_656
O32 Ni1 O29 80.6(8) . .
O32 Ni1 O29 99.4(8) 3_656 .
O31 Ni1 O29 75.2(8) . .
O31 Ni1 O29 104.8(8) 3_656 .
O32 Ni1 O29 99.4(8) . 3_656
O32 Ni1 O29 80.6(8) 3_656 3_656
O31 Ni1 O29 104.8(8) . 3_656
O31 Ni1 O29 75.2(8) 3_656 3_656
O29 Ni1 O29 179.997(4) . 3_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O21 2.380(8) .
Dy1 O30 2.384(10) .
Dy1 O8 2.437(8) .
Dy1 O27 2.450(8) .
Dy1 O19 2.462(8) .
Dy1 O5 2.473(9) .
Dy1 O25 2.505(8) .
Dy1 O6 2.553(9) .
Dy1 Ni2 3.2713(17) .
Dy1 Ni4 3.4853(17) .
Dy2 O33 2.380(12) .
Dy2 O19 2.403(8) .
Dy2 O24 2.441(9) .
Dy2 O14 2.458(9) .
Dy2 O20 2.459(8) .
Dy2 O11 2.469(9) .
Dy2 O23 2.511(9) .
Dy2 O12 2.550(10) .
Dy2 Ni3 3.2959(17) .
Dy3 O28 2.395(14) .
Dy3 O20 2.408(9) .
Dy3 O21 2.434(8) .
Dy3 O22 2.457(9) .
Dy3 O2 2.458(9) .
Dy3 O17 2.509(9) .
Dy3 O26 2.558(9) .
Dy3 O18 2.582(10) .
Dy3 Ni4 3.2958(18) .
Ni2 O8 2.028(9) .
Ni2 N3 2.043(11) .
Ni2 O11 2.053(9) .
Ni2 N4 2.053(12) .
Ni2 O19 2.111(8) .
Ni2 O25 2.199(8) .
Ni3 O14 2.008(9) .
Ni3 N5 2.046(12) .
Ni3 O17 2.058(9) .
Ni3 N6 2.060(11) .
Ni3 O20 2.107(9) .
Ni3 O23 2.173(9) .
Ni4 O2 2.017(10) .
Ni4 N1 2.030(12) .
Ni4 O5 2.046(9) .
Ni4 N2 2.067(11) .
Ni4 O21 2.121(8) .
Ni4 O26 2.192(9) .
N1 C8 1.27(2) .
N1 C9 1.51(2) .
N2 C17 1.290(19) .
N2 C16 1.472(18) .
N3 C32 1.29(2) .
N3 C33 1.46(2) .
N4 C41 1.267(19) .
N4 C40 1.471(18) .
N5 C56 1.291(19) .
N5 C57 1.453(19) .
N6 C65 1.257(19) .
N6 C64 1.457(18) .
O1 C2 1.35(2) .
O1 C1 1.42(2) .
O2 C7 1.323(18) .
O3 C10 1.42(2) .
O3 C12 1.46(3) .
O4 C13 1.43(3) .
O4 C15 1.44(2) .
O5 C23 1.308(15) .
O6 C22 1.376(16) .
O6 C24 1.442(17) .
O7 C26 1.375(17) .
O7 C25 1.418(19) .
O8 C31 1.304(16) .
O9 C36 1.36(3) .
O9 C34 1.44(2) .
O10 C39 1.40(2) .
O10 C37 1.42(3) .
O11 C47 1.330(16) .
O12 C46 1.347(17) .
O12 C48 1.445(17) .
O13 C50 1.40(2) .
O13 C49 1.42(2) .
O14 C55 1.338(16) .
O15 C60 1.43(3) .
O15 C58 1.45(2) .
O16 C63 1.466(19) .
O16 C61 1.47(2) .
O17 C71 1.323(17) .
O18 C70 1.389(18) .
O18 C72 1.439(18) .
O22 C74 1.260(17) .
O23 C74 1.293(16) .
O24 C76 1.247(16) .
O25 C76 1.283(15) .
O26 C78 1.290(15) .
O27 C78 1.246(15) .
O28 C80 1.15(2) .
O29 C80 1.24(3) .
O29 Ni1 2.37(3) .
O30 C82 1.21(2) .
O31 C82 1.23(2) .
O31 Ni1 2.332(14) .
O32 C84 1.28(2) .
O32 Ni1 2.286(17) .
O33 C84 1.181(19) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.40(3) .
C2 C7 1.43(2) .
C3 C4 1.34(3) .
C3 H3A 0.9300 .
C4 C5 1.39(3) .
C4 H4A 0.9300 .
C5 C6 1.40(2) .
C5 H5A 0.9300 .
C6 C7 1.39(2) .
C6 C8 1.44(2) .
C8 H8A 0.9300 .
C9 C10 1.50(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 C13 1.51(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C15 C16 1.52(2) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.45(2) .
C17 H17A 0.9300 .
C18 C23 1.397(19) .
C18 C19 1.40(2) .
C19 C20 1.38(2) .
C19 H19A 0.9300 .
C20 C21 1.41(2) .
C20 H20A 0.9300 .
C21 C22 1.38(2) .
C21 H21A 0.9300 .
C22 C23 1.443(18) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.38(2) .
C26 C31 1.42(2) .
C27 C28 1.39(2) .
C27 H27A 0.9300 .
C28 C29 1.36(2) .
C28 H28A 0.9300 .
C29 C30 1.39(2) .
C29 H29A 0.9300 .
C30 C31 1.42(2) .
C30 C32 1.46(2) .
C32 H32A 0.9300 .
C33 C34 1.49(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34D 0.9700 .
C36 C37 1.53(4) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 H37D 0.9700 .
C37 H37B 0.9700 .
C39 C40 1.52(2) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 C42 1.48(2) .
C41 H41A 0.9300 .
C42 C43 1.40(2) .
C42 C47 1.405(19) .
C43 C44 1.35(2) .
C43 H43A 0.9300 .
C44 C45 1.41(2) .
C44 H44A 0.9300 .
C45 C46 1.39(2) .
C45 H45A 0.9300 .
C46 C47 1.439(18) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.39(2) .
C50 C55 1.40(2) .
C51 C52 1.40(3) .
C51 H51A 0.9300 .
C52 C53 1.32(3) .
C52 H52A 0.9300 .
C53 C54 1.42(2) .
C53 H53A 0.9300 .
C54 C55 1.39(2) .
C54 C56 1.48(2) .
C56 H56A 0.9300 .
C57 C58 1.49(2) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C60 C61 1.46(3) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C63 C64 1.51(2) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 H64A 0.9700 .
C64 H64B 0.9700 .
C65 C66 1.47(2) .
C65 H65A 0.9300 .
C66 C71 1.41(2) .
C66 C67 1.41(2) .
C67 C68 1.37(2) .
C67 H67A 0.9300 .
C68 C69 1.38(2) .
C68 H68A 0.9300 .
C69 C70 1.38(2) .
C69 H69A 0.9300 .
C70 C71 1.43(2) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 C74 1.473(19) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C75 C76 1.543(19) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C77 C78 1.494(19) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C79 C80 1.58(3) .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C81 C82 1.51(2) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C83 C84 1.60(3) .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
O34 C85 1.45(5) .
O34 H34B 0.8200 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
O35 C86 1.454(10) .
O35 H35B 0.8200 .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
O36 C88 1.453(10) .
O36 H36D 0.8200 .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
O40 O43 1.51(4) .
Ni1 O32 2.286(17) 3_656
Ni1 O31 2.332(14) 3_656
Ni1 O29 2.37(3) 3_656
