#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:36:40 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/48/7044815.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_7044815
loop_
_publ_author_name
'Dong, Hui-Ming'
'Zhang, Zhi-Chao'
'Li, Hai-Yan'
'Liu, Zhong-Yi'
'Yang, En-Cui'
'Zhao, Xiao-Jun'
_publ_section_title
;
 High-nuclear heterometallic oxime clusters assembled from triangular
 subunits: solvothermal syntheses, crystal structures and magnetic
 properties.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              169
_journal_page_last               179
_journal_paper_doi               10.1039/c7dt03692b
_journal_volume                  47
_journal_year                    2017
_chemical_formula_sum            'C83 H106 Dy5 N61 Ni8 O44'
_chemical_formula_weight         3944.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-10 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.6580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.9830(12)
_cell_length_b                   13.9322(5)
_cell_length_c                   28.2518(10)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.16
_cell_volume                     13258.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            37800
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.497
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             7748
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.550
_exptl_transmission_factor_min   0.518
_platon_squeeze_details          ' ? '
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.593
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         11710
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0372P)²+44.3920P] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10110
_reflns_number_total             11710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03692b2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/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_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7044813--7044818.cif.
;
_cod_database_code               7044815
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.550
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 1.0000 0.62501(2) 0.2500 0.01421(7) Uani 1 2 d S T P
Dy2 Dy 0.92326(2) 0.49500(2) 0.12768(2) 0.02254(6) Uani 1 1 d . . .
Dy3 Dy 0.88707(2) 0.67476(2) 0.20919(2) 0.01853(6) Uani 1 1 d . . .
Ni1 Ni 0.99565(2) 0.84118(4) 0.32769(2) 0.01797(12) Uani 1 1 d . . .
Ni2 Ni 0.92904(2) 0.72133(4) 0.07147(2) 0.02694(14) Uani 1 1 d . U .
Ni3 Ni 0.95123(2) 0.57487(4) 0.33692(2) 0.01821(12) Uani 1 1 d . . .
Ni4 Ni 0.82472(2) 0.48320(5) 0.24180(3) 0.03543(17) Uani 1 1 d . . .
O1 O 0.94640(8) 0.6821(2) 0.28087(10) 0.0170(6) Uani 1 1 d . . .
O2 O 0.97553(8) 0.7564(2) 0.19840(11) 0.0187(6) Uani 1 1 d . . .
O3 O 0.88126(9) 0.6256(2) 0.12580(11) 0.0259(7) Uani 1 1 d . . .
O4 O 0.81932(9) 0.6495(3) 0.18082(13) 0.0392(9) Uani 1 1 d . . .
O5 O 0.87058(8) 0.5529(2) 0.25759(11) 0.0246(7) Uani 1 1 d . . .
O10 O 1.01630(8) 0.5017(2) 0.20202(10) 0.0181(6) Uani 1 1 d . . .
O11 O 1.04081(8) 0.6319(2) 0.38662(11) 0.0228(7) Uani 1 1 d . . .
O12 O 0.93598(8) 0.5635(2) 0.20579(10) 0.0187(6) Uani 1 1 d . . .
H12' H 0.9343 0.5176 0.2250 0.028 Uiso 1 1 d R U .
O13 O 0.91384(10) 0.3710(3) 0.19516(14) 0.0408(9) Uani 1 1 d . . .
O14 O 0.86465(11) 0.4131(3) 0.13450(16) 0.0541(11) Uani 1 1 d . . .
O15 O 0.87948(13) 0.4846(3) 0.04659(15) 0.0534(7) Uani 1 1 d . U .
O16 O 0.93981(13) 0.4806(3) 0.04398(15) 0.0539(8) Uani 1 1 d . U .
N1 N 0.96135(11) 0.9230(3) 0.34990(13) 0.0234(8) Uani 1 1 d . . .
N2 N 0.90193(14) 1.0308(3) 0.37384(18) 0.0455(12) Uani 1 1 d . . .
N3 N 0.94936(10) 0.7723(2) 0.30315(13) 0.0185(8) Uani 1 1 d . . .
N4 N 0.88087(10) 0.7851(3) 0.27090(14) 0.0258(9) Uani 1 1 d . . .
H4 H 0.8579 0.8030 0.2751 0.031 Uiso 1 1 calc R U .
N5 N 0.85994(11) 0.8338(3) 0.16335(14) 0.0254(9) Uani 1 1 d . . .
N6 N 0.83558(13) 1.0076(3) 0.1143(2) 0.0479(13) Uani 1 1 d . . .
N7 N 0.93486(10) 0.7801(3) 0.18810(13) 0.0204(8) Uani 1 1 d . . .
N8 N 0.95737(11) 0.9071(3) 0.15104(13) 0.0229(8) Uani 1 1 d . . .
H8' H 0.9545 0.9619 0.1350 0.027 Uiso 1 1 calc R U .
N9 N 0.89331(14) 0.8035(4) 0.02774(17) 0.0479(7) Uani 1 1 d . U .
C14 C 0.85435(18) 0.7919(5) 0.0272(2) 0.0529(8) Uani 1 1 d . U .
C11 C 0.9010(2) 0.8679(5) -0.0024(2) 0.0609(9) Uani 1 1 d . U .
H11 H 0.9275 0.8799 -0.0032 0.073 Uiso 1 1 calc R U .
C12 C 0.8693(2) 0.9190(6) -0.0337(3) 0.0702(10) Uani 1 1 d . U .
H12" H 0.8755 0.9666 -0.0545 0.084 Uiso 1 1 calc R U .
N10 N 0.83095(17) 0.9046(5) -0.0359(2) 0.0711(9) Uani 1 1 d . U .
C13 C 0.8248(2) 0.8433(5) -0.0039(2) 0.0628(9) Uani 1 1 d . U .
H13 H 0.7984 0.8339 -0.0021 0.075 Uiso 1 1 calc R U .
N11 N 0.88319(11) 0.6876(3) 0.08894(14) 0.0275(9) Uani 1 1 d . . .
N12 N 0.81401(12) 0.7005(4) 0.07046(17) 0.0460(12) Uani 1 1 d . . .
H12A H 0.8127 0.6598 0.0938 0.055 Uiso 1 1 calc R U .
H12B H 0.7922 0.7267 0.0519 0.055 Uiso 1 1 calc R U .
N13 N 0.77555(12) 0.4203(4) 0.22144(19) 0.0501(13) Uani 1 1 d . . .
N14 N 0.69883(15) 0.3498(4) 0.1831(3) 0.077(2) Uani 1 1 d . . .
N15 N 0.80195(11) 0.5685(3) 0.19163(16) 0.0363(11) Uani 1 1 d . . .
N16 N 0.74648(13) 0.6019(4) 0.1262(2) 0.0670(18) Uani 1 1 d . . .
H16A H 0.7578 0.6535 0.1182 0.080 Uiso 1 1 calc R U .
H16B H 0.7224 0.5857 0.1090 0.080 Uiso 1 1 calc R U .
N17 N 0.94590(10) 0.4543(3) 0.37981(13) 0.0234(8) Uani 1 1 d . . .
N18 N 0.93395(13) 0.2816(3) 0.42351(16) 0.0394(11) Uani 1 1 d . . .
N19 N 0.89933(10) 0.5158(3) 0.29841(14) 0.0236(8) Uani 1 1 d . . .
N20 N 0.85023(12) 0.4046(3) 0.29291(17) 0.0447(12) Uani 1 1 d . . .
H20 H 0.8400 0.3519 0.3016 0.054 Uiso 1 1 calc R U .
N21 N 0.93971(12) 0.3233(3) 0.11059(14) 0.0289(9) Uani 1 1 d . . .
N22 N 0.95329(12) 0.1282(3) 0.10697(15) 0.0333(10) Uani 1 1 d . . .
N23 N 0.98905(10) 0.4398(3) 0.17081(13) 0.0204(8) Uani 1 1 d . . .
N24 N 1.03150(11) 0.3156(3) 0.20847(14) 0.0255(9) Uani 1 1 d . . .
H24A H 1.0481 0.3550 0.2282 0.031 Uiso 1 1 calc R U .
H24B H 1.0362 0.2534 0.2099 0.031 Uiso 1 1 calc R U .
N25 N 0.92517(11) 0.6635(3) 0.37948(14) 0.0256(9) Uani 1 1 d . . .
N26 N 0.90028(15) 0.7836(4) 0.44423(17) 0.0546(15) Uani 1 1 d . . .
N27 N 1.00039(10) 0.6327(3) 0.38651(13) 0.0225(8) Uani 1 1 d . . .
N28 N 1.02406(11) 0.7517(3) 0.44285(13) 0.0272(9) Uani 1 1 d . . .
H28' H 1.0217 0.7948 0.4647 0.033 Uiso 1 1 calc R U .
C1 C 0.97020(15) 0.9950(3) 0.38187(19) 0.0305(11) Uani 1 1 d . . .
H1 H 0.9972 1.0106 0.3967 0.037 Uiso 1 1 calc R U .
C2 C 0.94029(17) 1.0478(4) 0.3939(2) 0.0412(14) Uani 1 1 d . . .
H2 H 0.9476 1.0980 0.4174 0.049 Uiso 1 1 calc R U .
C3 C 0.89346(15) 0.9577(4) 0.3420(2) 0.0365(12) Uani 1 1 d . . .
H3 H 0.8664 0.9425 0.3272 0.044 Uiso 1 1 calc R U .
C4 C 0.92246(13) 0.9031(3) 0.32963(17) 0.0245(10) Uani 1 1 d . . .
C5 C 0.91512(13) 0.8167(3) 0.29801(16) 0.0215(10) Uani 1 1 d . . .
C6 C 0.82243(14) 0.8634(4) 0.15298(19) 0.0343(12) Uani 1 1 d . . .
H6 H 0.8032 0.8244 0.1620 0.041 Uiso 1 1 calc R U .
C7 C 0.81076(16) 0.9504(4) 0.1291(2) 0.0478(15) Uani 1 1 d . . .
H7A H 0.7838 0.9697 0.1232 0.057 Uiso 1 1 calc R U .
C8 C 0.87311(15) 0.9763(4) 0.1250(2) 0.0387(13) Uani 1 1 d . . .
H8 H 0.8919 1.0144 0.1148 0.046 Uiso 1 1 calc R U .
C9 C 0.88627(13) 0.8924(3) 0.15005(16) 0.0225(10) Uani 1 1 d . . .
C10 C 0.92811(12) 0.8600(3) 0.16336(16) 0.0200(9) Uani 1 1 d . . .
C15 C 0.84916(16) 0.7227(4) 0.06327(18) 0.0374(13) Uani 1 1 d . . .
C16 C 0.76255(17) 0.3441(5) 0.2407(3) 0.063(2) Uani 1 1 d . . .
H16 H 0.7800 0.3118 0.2675 0.076 Uiso 1 1 calc R U .
C17 C 0.72397(18) 0.3105(5) 0.2223(3) 0.075(2) Uani 1 1 d . . .
H17 H 0.7153 0.2580 0.2382 0.090 Uiso 1 1 calc R U .
C18 C 0.71192(17) 0.4249(5) 0.1625(3) 0.065(2) Uani 1 1 d . . .
H18 H 0.6948 0.4536 0.1341 0.078 Uiso 1 1 calc R U .
C19 C 0.75038(15) 0.4629(5) 0.1816(2) 0.0510(16) Uani 1 1 d . . .
C20 C 0.76603(15) 0.5474(5) 0.1648(2) 0.0467(15) Uani 1 1 d . . .
C21 C 0.97139(14) 0.4250(4) 0.42163(17) 0.0296(11) Uani 1 1 d . . .
H21 H 0.9940 0.4629 0.4367 0.035 Uiso 1 1 calc R U .
C22 C 0.96474(16) 0.3391(4) 0.44292(19) 0.0376(13) Uani 1 1 d . . .
H22 H 0.9830 0.3201 0.4729 0.045 Uiso 1 1 calc R U .
C23 C 0.90863(15) 0.3131(4) 0.38182(19) 0.0377(13) Uani 1 1 d . . .
H23 H 0.8863 0.2746 0.3667 0.045 Uiso 1 1 calc R U .
C24 C 0.91382(14) 0.3997(3) 0.35985(17) 0.0275(11) Uani 1 1 d . . .
C25 C 0.88620(13) 0.4384(4) 0.31487(18) 0.0300(11) Uani 1 1 d . . .
C26 C 0.88703(15) 0.6759(4) 0.37613(19) 0.0367(13) Uani 1 1 d . . .
H26 H 0.8677 0.6430 0.3513 0.044 Uiso 1 1 calc R U .
C27 C 0.87488(17) 0.7363(5) 0.4085(2) 0.0485(16) Uani 1 1 d . . .
H27 H 0.8472 0.7440 0.4048 0.058 Uiso 1 1 calc R U .
C28 C 0.93897(17) 0.7710(4) 0.44743(19) 0.0401(14) Uani 1 1 d . . .
H28 H 0.9581 0.8033 0.4727 0.048 Uiso 1 1 calc R U .
C29 C 0.95202(14) 0.7124(3) 0.41522(17) 0.0276(11) Uani 1 1 d . . .
C30 C 0.99408(13) 0.6997(3) 0.41573(16) 0.0224(10) Uani 1 1 d . . .
C31 C 0.91618(15) 0.2665(4) 0.07726(18) 0.0337(12) Uani 1 1 d . . .
H31 H 0.8937 0.2935 0.0544 0.040 Uiso 1 1 calc R U .
C32 C 0.92353(15) 0.1695(4) 0.07510(19) 0.0346(12) Uani 1 1 d . . .
H32 H 0.9067 0.1317 0.0500 0.042 Uiso 1 1 calc R U .
C33 C 0.97756(14) 0.1852(3) 0.13994(18) 0.0288(11) Uani 1 1 d . . .
H33 H 0.9997 0.1573 0.1630 0.035 Uiso 1 1 calc R U .
C34 C 0.97170(13) 0.2834(3) 0.14170(16) 0.0216(10) Uani 1 1 d . . .
C35 C 0.99909(13) 0.3501(3) 0.17628(16) 0.0205(9) Uani 1 1 d . . .
C36 C 0.87897(16) 0.3586(4) 0.1710(2) 0.0409(13) Uani 1 1 d . . .
C37 C 0.8554(2) 0.2761(5) 0.1813(3) 0.070(2) Uani 1 1 d . . .
H37A H 0.8615 0.2187 0.1647 0.106 Uiso 1 1 calc R U .
H37B H 0.8270 0.2908 0.1692 0.106 Uiso 1 1 calc R U .
H37C H 0.8622 0.2646 0.2168 0.106 Uiso 1 1 calc R U .
C38 C 0.9039(2) 0.4846(4) 0.0210(2) 0.0535(7) Uani 1 1 d . U .
C39 C 0.8907(2) 0.4932(5) -0.0306(2) 0.0577(10) Uani 1 1 d . U .
H39A H 0.8866 0.5611 -0.0396 0.087 Uiso 1 1 calc R U .
H39B H 0.8656 0.4584 -0.0428 0.087 Uiso 1 1 calc R U .
H39C H 0.9106 0.4661 -0.0454 0.087 Uiso 1 1 calc R U .
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'
Ni Ni 0.3393 1.1124 '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
O10 Dy1 O10 86.15(14) . 2_755
O10 Dy1 O2 145.20(9) . 2_755
O10 Dy1 O2 108.40(10) 2_755 2_755
O10 Dy1 O2 108.40(10) . .
O10 Dy1 O2 145.20(9) 2_755 .
O2 Dy1 O2 77.81(14) 2_755 .
O10 Dy1 O1 72.45(9) . 2_755
O10 Dy1 O1 141.63(9) 2_755 2_755
O2 Dy1 O1 77.21(10) 2_755 2_755
O2 Dy1 O1 72.98(9) . 2_755
O10 Dy1 O1 141.63(9) . .
O10 Dy1 O1 72.45(9) 2_755 .
O2 Dy1 O1 72.98(9) 2_755 .
O2 Dy1 O1 77.21(10) . .
O1 Dy1 O1 141.42(13) 2_755 .
O10 Dy1 O12 77.14(9) . .
O10 Dy1 O12 72.70(10) 2_755 .
O2 Dy1 O12 136.90(9) 2_755 .
O2 Dy1 O12 79.85(9) . .
O1 Dy1 O12 129.50(9) 2_755 .
O1 Dy1 O12 66.36(9) . .
O10 Dy1 O12 72.70(10) . 2_755
O10 Dy1 O12 77.14(9) 2_755 2_755
O2 Dy1 O12 79.85(9) 2_755 2_755
O2 Dy1 O12 136.89(9) . 2_755
O1 Dy1 O12 66.36(9) 2_755 2_755
O1 Dy1 O12 129.50(9) . 2_755
O12 Dy1 O12 138.30(14) . 2_755
O10 Dy1 Ni3 36.02(7) . 2_755
O10 Dy1 Ni3 120.69(7) 2_755 2_755
O2 Dy1 Ni3 115.80(7) 2_755 2_755
O2 Dy1 Ni3 83.27(7) . 2_755
O1 Dy1 Ni3 38.61(7) 2_755 2_755
O1 Dy1 Ni3 156.41(7) . 2_755
O12 Dy1 Ni3 97.43(7) . 2_755
O12 Dy1 Ni3 74.05(7) 2_755 2_755
O10 Dy1 Dy3 85.16(7) . 2_755
O10 Dy1 Dy3 110.26(7) 2_755 2_755
O2 Dy1 Dy3 60.28(6) 2_755 2_755
O2 Dy1 Dy3 102.52(6) . 2_755
O1 Dy1 Dy3 38.34(7) 2_755 2_755
O1 Dy1 Dy3 131.75(7) . 2_755
O12 Dy1 Dy3 161.89(7) . 2_755
O12 Dy1 Dy3 34.62(7) 2_755 2_755
Ni3 Dy1 Dy3 65.363(9) 2_755 2_755
O3 Dy2 O12 70.16(10) . .
O3 Dy2 O11 74.24(10) . 2_755
O12 Dy2 O11 81.84(10) . 2_755
O3 Dy2 O15 77.81(13) . .
O12 Dy2 O15 147.11(13) . .
O11 Dy2 O15 96.72(12) 2_755 .
O3 Dy2 O14 79.98(13) . .
O12 Dy2 O14 93.87(13) . .
O11 Dy2 O14 153.81(12) 2_755 .
O15 Dy2 O14 73.02(15) . .
O3 Dy2 N23 140.12(11) . .
O12 Dy2 N23 74.99(11) . .
O11 Dy2 N23 82.30(11) 2_755 .
O15 Dy2 N23 137.64(14) . .
O14 Dy2 N23 121.71(13) . .
O3 Dy2 N21 154.95(11) . .
O12 Dy2 N21 124.76(11) . .
O11 Dy2 N21 124.52(12) 2_755 .
O15 Dy2 N21 83.11(13) . .
O14 Dy2 N21 79.02(14) . .
N23 Dy2 N21 64.06(12) . .
O3 Dy2 O16 109.54(12) . .
O12 Dy2 O16 149.58(11) . .
O11 Dy2 O16 69.40(12) 2_755 .
O15 Dy2 O16 50.50(15) . .
O14 Dy2 O16 116.31(14) . .
N23 Dy2 O16 91.07(13) . .
N21 Dy2 O16 68.61(13) . .
O3 Dy2 O13 108.93(11) . .
O12 Dy2 O13 67.45(11) . .
O11 Dy2 O13 144.75(10) 2_755 .
O15 Dy2 O13 118.44(13) . .
O14 Dy2 O13 50.16(12) . .
N23 Dy2 O13 73.60(11) . .
N21 Dy2 O13 66.55(12) . .
O16 Dy2 O13 134.93(12) . .
O4 Dy3 O12 125.40(12) . .
O4 Dy3 O5 72.68(11) . .
O12 Dy3 O5 80.86(10) . .
O4 Dy3 N4 93.71(13) . .
O12 Dy3 N4 132.36(11) . .
O5 Dy3 N4 87.45(12) . .
O4 Dy3 O3 79.04(12) . .
O12 Dy3 O3 68.88(10) . .
O5 Dy3 O3 113.26(11) . .
N4 Dy3 O3 154.22(12) . .
O4 Dy3 N7 135.95(12) . .
O12 Dy3 N7 80.17(11) . .
O5 Dy3 N7 151.37(11) . .
N4 Dy3 N7 89.67(13) . .
O3 Dy3 N7 79.21(11) . .
O4 Dy3 O1 147.36(11) . .
O12 Dy3 O1 66.35(9) . .
O5 Dy3 O1 80.62(9) . .
N4 Dy3 O1 66.22(11) . .
O3 Dy3 O1 129.90(9) . .
N7 Dy3 O1 72.19(10) . .
O4 Dy3 N5 75.88(12) . .
O12 Dy3 N5 135.77(11) . .
O5 Dy3 N5 142.07(11) . .
N4 Dy3 N5 73.87(12) . .
O3 Dy3 N5 80.36(11) . .
N7 Dy3 N5 62.99(11) . .
O1 Dy3 N5 118.83(11) . .
O2 Ni1 N8 84.98(14) 2_755 2_755
O2 Ni1 N3 92.09(13) 2_755 .
N8 Ni1 N3 176.62(16) 2_755 .
O2 Ni1 N1 174.10(14) 2_755 .
N8 Ni1 N1 100.54(16) 2_755 .
N3 Ni1 N1 82.33(16) . .
O11 Ni2 N28 84.67(15) 2_755 2_755
O11 Ni2 N11 92.51(15) 2_755 .
N28 Ni2 N11 177.02(17) 2_755 .
O11 Ni2 N9 173.62(19) 2_755 .
N28 Ni2 N9 100.86(19) 2_755 .
N11 Ni2 N9 82.01(19) . .
N19 Ni3 O10 93.19(13) . 2_755
N19 Ni3 N27 170.22(15) . .
O10 Ni3 N27 94.43(13) 2_755 .
N19 Ni3 N25 94.72(15) . .
O10 Ni3 N25 171.56(14) 2_755 .
N27 Ni3 N25 78.03(15) . .
N19 Ni3 N17 77.25(14) . .
O10 Ni3 N17 93.43(13) 2_755 .
N27 Ni3 N17 96.18(15) . .
N25 Ni3 N17 91.16(14) . .
N19 Ni3 O1 90.33(13) . .
O10 Ni3 O1 83.97(11) 2_755 .
N27 Ni3 O1 96.54(13) . .
N25 Ni3 O1 93.05(13) . .
N17 Ni3 O1 167.18(13) . .
O5 Ni4 N20 85.22(15) . .
O5 Ni4 N15 90.79(15) . .
N20 Ni4 N15 175.97(18) . .
O5 Ni4 N13 174.80(18) . .
N20 Ni4 N13 99.95(19) . .
N15 Ni4 N13 84.03(19) . .
N3 O1 Ni3 108.2(2) . .
N3 O1 Dy1 119.4(2) . .
Ni3 O1 Dy1 97.10(10) . .
N3 O1 Dy3 110.4(2) . .
Ni3 O1 Dy3 117.07(11) . .
Dy1 O1 Dy3 104.64(10) . .
N7 O2 Ni1 113.6(2) . 2_755
N7 O2 Dy1 119.1(2) . .
Ni1 O2 Dy1 127.09(13) 2_755 .
N11 O3 Dy2 110.5(2) . .
N11 O3 Dy3 123.8(2) . .
Dy2 O3 Dy3 108.26(11) . .
N15 O4 Dy3 121.9(3) . .
N19 O5 Ni4 113.0(2) . .
N19 O5 Dy3 120.6(2) . .
Ni4 O5 Dy3 125.49(14) . .
N23 O10 Ni3 110.4(2) . 2_755
N23 O10 Dy1 125.5(2) . .
Ni3 O10 Dy1 101.62(11) 2_755 .
N27 O11 Ni2 113.3(2) . 2_755
N27 O11 Dy2 125.4(2) . 2_755
Ni2 O11 Dy2 114.49(13) 2_755 2_755
Dy3 O12 Dy2 110.86(11) . .
Dy3 O12 Dy1 109.41(11) . .
Dy2 O12 Dy1 123.30(12) . .
Dy3 O12 H12' 107.3 . .
Dy2 O12 H12' 105.4 . .
Dy1 O12 H12' 98.7 . .
C36 O13 Dy2 89.5(3) . .
C36 O14 Dy2 101.0(3) . .
C38 O15 Dy2 101.0(4) . .
C38 O16 Dy2 91.7(4) . .
C1 N1 C4 117.7(4) . .
C1 N1 Ni1 129.1(3) . .
C4 N1 Ni1 113.2(3) . .
C2 N2 C3 115.9(4) . .
C5 N3 O1 114.6(3) . .
C5 N3 Ni1 118.4(3) . .
O1 N3 Ni1 125.9(2) . .
C5 N4 Dy3 113.3(3) . .
C5 N4 H4 123.4 . .
Dy3 N4 H4 123.4 . .
C6 N5 C9 117.0(4) . .
C6 N5 Dy3 125.2(3) . .
C9 N5 Dy3 117.7(3) . .
C7 N6 C8 114.7(5) . .
C10 N7 O2 109.7(3) . .
C10 N7 Dy3 127.9(3) . .
O2 N7 Dy3 122.2(2) . .
C10 N8 Ni1 110.5(3) . 2_755
C10 N8 H8' 124.8 . .
Ni1 N8 H8' 124.8 2_755 .
C11 N9 C14 116.8(5) . .
C11 N9 Ni2 128.6(4) . .
C14 N9 Ni2 114.6(4) . .
C13 C14 N9 121.5(6) . .
C13 C14 C15 125.8(6) . .
N9 C14 C15 112.6(5) . .
N9 C11 C12 119.2(6) . .
N9 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
N10 C12 C11 124.2(7) . .
N10 C12 H12" 117.9 . .
C11 C12 H12" 117.9 . .
C13 N10 C12 114.5(6) . .
N10 C13 C14 123.6(7) . .
N10 C13 H13 118.2 . .
C14 C13 H13 118.2 . .
C15 N11 O3 115.6(4) . .
C15 N11 Ni2 118.6(4) . .
O3 N11 Ni2 125.7(3) . .
C15 N12 H12A 120.0 . .
C15 N12 H12B 120.0 . .
H12A N12 H12B 120.0 . .
C16 N13 C19 118.0(5) . .
C16 N13 Ni4 129.4(4) . .
C19 N13 Ni4 112.6(4) . .
C17 N14 C18 117.2(5) . .
C20 N15 O4 118.3(4) . .
C20 N15 Ni4 116.3(4) . .
O4 N15 Ni4 125.4(3) . .
C20 N16 H16A 120.0 . .
C20 N16 H16B 120.0 . .
H16A N16 H16B 120.0 . .
C21 N17 C24 118.6(4) . .
C21 N17 Ni3 127.6(3) . .
C24 N17 Ni3 113.7(3) . .
C22 N18 C23 115.7(4) . .
C25 N19 O5 110.6(4) . .
C25 N19 Ni3 119.7(3) . .
O5 N19 Ni3 129.1(3) . .
C25 N20 Ni4 110.6(3) . .
C25 N20 H20 124.7 . .
Ni4 N20 H20 124.7 . .
C31 N21 C34 117.7(4) . .
C31 N21 Dy2 124.5(3) . .
C34 N21 Dy2 117.2(3) . .
C32 N22 C33 117.0(4) . .
C35 N23 O10 113.6(3) . .
C35 N23 Dy2 123.8(3) . .
O10 N23 Dy2 120.9(2) . .
C35 N24 H24A 120.0 . .
C35 N24 H24B 120.0 . .
H24A N24 H24B 120.0 . .
C26 N25 C29 118.0(4) . .
C26 N25 Ni3 128.4(4) . .
C29 N25 Ni3 113.6(3) . .
C27 N26 C28 116.2(5) . .
C30 N27 O11 110.1(3) . .
C30 N27 Ni3 117.1(3) . .
O11 N27 Ni3 130.4(3) . .
C30 N28 Ni2 111.0(3) . 2_755
C30 N28 H28' 124.5 . .
Ni2 N28 H28' 124.5 2_755 .
N1 C1 C2 120.7(5) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
N2 C2 C1 122.7(5) . .
N2 C2 H2 118.7 . .
C1 C2 H2 118.7 . .
N2 C3 C4 122.9(5) . .
N2 C3 H3 118.6 . .
C4 C3 H3 118.6 . .
N1 C4 C3 120.1(4) . .
N1 C4 C5 114.4(4) . .
C3 C4 C5 125.4(4) . .
N4 C5 N3 124.5(4) . .
N4 C5 C4 127.4(4) . .
N3 C5 C4 108.0(4) . .
N5 C6 C7 121.3(5) . .
N5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
N6 C7 C6 122.9(5) . .
N6 C7 H7A 118.5 . .
C6 C7 H7A 118.5 . .
N6 C8 C9 124.3(5) . .
N6 C8 H8 117.8 . .
C9 C8 H8 117.8 . .
N5 C9 C8 119.6(4) . .
N5 C9 C10 116.4(4) . .
C8 C9 C10 124.0(4) . .
N7 C10 N8 121.2(4) . .
N7 C10 C9 114.9(4) . .
N8 C10 C9 123.9(4) . .
N11 C15 N12 124.5(5) . .
N11 C15 C14 111.7(5) . .
N12 C15 C14 123.8(5) . .
N13 C16 C17 121.5(6) . .
N13 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
N14 C17 C16 121.9(6) . .
N14 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
N14 C18 C19 122.1(6) . .
N14 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
N13 C19 C18 119.3(6) . .
N13 C19 C20 114.3(5) . .
C18 C19 C20 126.4(6) . .
N15 C20 N16 122.4(5) . .
N15 C20 C19 112.7(5) . .
N16 C20 C19 124.9(5) . .
N17 C21 C22 119.8(5) . .
N17 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
N18 C22 C21 123.4(5) . .
N18 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
N18 C23 C24 122.7(5) . .
N18 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
N17 C24 C23 119.8(4) . .
N17 C24 C25 115.6(4) . .
C23 C24 C25 124.6(4) . .
N19 C25 N20 120.4(4) . .
N19 C25 C24 113.4(4) . .
N20 C25 C24 126.1(4) . .
N25 C26 C27 120.8(5) . .
N25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
N26 C27 C26 122.7(5) . .
N26 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
N26 C28 C29 122.4(5) . .
N26 C28 H28 118.8 . .
C29 C28 H28 118.8 . .
N25 C29 C28 119.8(5) . .
N25 C29 C30 115.7(4) . .
C28 C29 C30 124.5(5) . .
N27 C30 N28 120.8(4) . .
N27 C30 C29 114.7(4) . .
N28 C30 C29 124.5(4) . .
N21 C31 C32 121.7(5) . .
N21 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
N22 C32 C31 121.5(5) . .
N22 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
N22 C33 C34 122.6(4) . .
N22 C33 H33 118.7 . .
C34 C33 H33 118.7 . .
N21 C34 C33 119.3(4) . .
N21 C34 C35 116.4(4) . .
C33 C34 C35 124.2(4) . .
N23 C35 N24 125.5(4) . .
N23 C35 C34 114.6(4) . .
N24 C35 C34 119.9(4) . .
O13 C36 O14 118.5(5) . .
O13 C36 C37 121.1(6) . .
O14 C36 C37 120.2(5) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
O16 C38 O15 116.4(6) . .
O16 C38 C39 123.0(7) . .
O15 C38 C39 120.6(6) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O10 2.352(3) .
Dy1 O10 2.352(3) 2_755
Dy1 O2 2.353(3) 2_755
Dy1 O2 2.353(3) .
Dy1 O1 2.406(3) 2_755
Dy1 O1 2.406(3) .
Dy1 O12 2.408(3) .
Dy1 O12 2.409(3) 2_755
Dy1 Ni3 3.4193(5) 2_755
Dy1 Dy3 3.8677(2) 2_755
Dy2 O3 2.331(3) .
Dy2 O12 2.334(3) .
Dy2 O11 2.379(3) 2_755
Dy2 O15 2.392(4) .
Dy2 O14 2.399(4) .
Dy2 N23 2.421(4) .
Dy2 N21 2.538(4) .
Dy2 O16 2.590(4) .
Dy2 O13 2.658(4) .
Dy3 O4 2.315(3) .
Dy3 O12 2.330(3) .
Dy3 O5 2.348(3) .
Dy3 N4 2.378(4) .
Dy3 O3 2.409(3) .
Dy3 N7 2.417(4) .
Dy3 O1 2.480(3) .
Dy3 N5 2.612(4) .
Ni1 O2 1.832(3) 2_755
Ni1 N8 1.836(4) 2_755
Ni1 N3 1.848(3) .
Ni1 N1 1.882(4) .
Ni2 O11 1.841(3) 2_755
Ni2 N28 1.842(4) 2_755
Ni2 N11 1.861(4) .
Ni2 N9 1.888(5) .
Ni3 N19 2.023(4) .
Ni3 O10 2.053(3) 2_755
Ni3 N27 2.066(4) .
Ni3 N25 2.096(4) .
Ni3 N17 2.109(4) .
Ni3 O1 2.150(3) .
Ni4 O5 1.825(3) .
Ni4 N20 1.840(4) .
Ni4 N15 1.856(4) .
Ni4 N13 1.877(4) .
O1 N3 1.398(4) .
O2 N7 1.412(4) .
O2 Ni1 1.832(3) 2_755
O3 N11 1.368(5) .
O4 N15 1.355(5) .
O5 N19 1.408(4) .
O10 N23 1.406(4) .
O10 Ni3 2.053(3) 2_755
O11 N27 1.413(4) .
O11 Ni2 1.841(3) 2_755
O11 Dy2 2.379(3) 2_755
O12 H12' 0.8500 .
O13 C36 1.238(6) .
O14 C36 1.271(7) .
O15 C38 1.260(8) .
O16 C38 1.250(7) .
N1 C1 1.329(6) .
N1 C4 1.355(6) .
N2 C2 1.329(7) .
N2 C3 1.339(7) .
N3 C5 1.320(5) .
N4 C5 1.312(6) .
N4 H4 0.8800 .
N5 C6 1.330(6) .
N5 C9 1.358(6) .
N6 C7 1.327(7) .
N6 C8 1.338(7) .
N7 C10 1.302(6) .
N8 C10 1.338(6) .
N8 Ni1 1.836(4) 2_755
N8 H8' 0.8800 .
N9 C11 1.315(8) .
N9 C14 1.369(8) .
C14 C13 1.365(8) .
C14 C15 1.449(8) .
C11 C12 1.409(9) .
C11 H11 0.9500 .
C12 N10 1.342(9) .
C12 H12" 0.9500 .
N10 C13 1.304(8) .
C13 H13 0.9500 .
N11 C15 1.310(6) .
N12 C15 1.335(7) .
N12 H12A 0.8800 .
N12 H12B 0.8800 .
N13 C16 1.328(7) .
N13 C19 1.364(7) .
N14 C17 1.332(9) .
N14 C18 1.337(9) .
N15 C20 1.314(6) .
N16 C20 1.355(7) .
N16 H16A 0.8800 .
N16 H16B 0.8800 .
N17 C21 1.338(6) .
N17 C24 1.347(6) .
N18 C22 1.335(7) .
N18 C23 1.342(6) .
N19 C25 1.305(6) .
N20 C25 1.330(6) .
N20 H20 0.8800 .
N21 C31 1.331(6) .
N21 C34 1.343(6) .
N22 C32 1.311(6) .
N22 C33 1.339(6) .
N23 C35 1.297(6) .
N24 C35 1.337(6) .
N24 H24A 0.8800 .
N24 H24B 0.8800 .
N25 C26 1.323(6) .
N25 C29 1.361(6) .
N26 C27 1.326(8) .
N26 C28 1.344(7) .
N27 C30 1.304(6) .
N28 C30 1.334(6) .
N28 Ni2 1.842(4) 2_755
N28 H28' 0.8800 .
C1 C2 1.394(7) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.385(6) .
C3 H3 0.9500 .
C4 C5 1.480(6) .
C6 C7 1.394(7) .
C6 H6 0.9500 .
C7 H7A 0.9500 .
C8 C9 1.379(7) .
C8 H8 0.9500 .
C9 C10 1.480(6) .
C16 C17 1.390(8) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.410(8) .
C18 H18 0.9500 .
C19 C20 1.431(8) .
C21 C22 1.387(7) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.391(7) .
C23 H23 0.9500 .
C24 C25 1.475(7) .
C26 C27 1.391(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.388(7) .
C28 H28 0.9500 .
C29 C30 1.478(6) .
C31 C32 1.381(7) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.386(6) .
C33 H33 0.9500 .
C34 C35 1.493(6) .
C36 C37 1.487(8) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.411(8) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
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
_geom_hbond_site_symmetry_A
C22 H22 N28 0.95 2.66 3.389(6) 134.4 5_766
C21 H21 O16 0.95 2.25 3.093(7) 148.1 2_755
C6 H6 O4 0.95 2.52 3.091(6) 118.3 .
C3 H3 N14 0.95 2.57 3.457(8) 155.7 4_655
C2 H2 N18 0.95 2.62 3.386(7) 138.2 1_565
C1 H1 N22 0.95 2.41 3.202(6) 141.2 2_765
N24 H24A O13 0.88 2.23 2.976(5) 143.0 2_755
N16 H16B N10 0.88 2.38 3.180(8) 150.6 7_665
N12 H12A O4 0.88 2.41 3.154(6) 142.3 .
C12 H12" N2 0.95 2.44 3.197(8) 136.5 6_575
N8 H8' N22 0.88 2.45 3.312(5) 168.2 1_565
N4 H4 N14 0.88 2.65 3.497(7) 162.1 4_655
O12 H12' N19 0.85 2.68 3.278(5) 128.6 .
O12 H12' O13 0.85 2.25 2.785(5) 120.9 .
O12 H12' O10 0.85 2.32 2.822(4) 118.5 2_755
C22 H22 N28 0.95 2.66 3.389(6) 134.4 5_766
C21 H21 O16 0.95 2.25 3.093(7) 148.1 2_755
C6 H6 O4 0.95 2.52 3.091(6) 118.3 .
C3 H3 N14 0.95 2.57 3.457(8) 155.7 4_655
C2 H2 N18 0.95 2.62 3.386(7) 138.2 1_565
C1 H1 N22 0.95 2.41 3.202(6) 141.2 2_765
N24 H24A O13 0.88 2.23 2.976(5) 143.0 2_755
N16 H16B N10 0.88 2.38 3.180(8) 150.6 7_665
N12 H12A O4 0.88 2.41 3.154(6) 142.3 .
C12 H12" N2 0.95 2.44 3.197(8) 136.5 6_575
N8 H8' N22 0.88 2.45 3.312(5) 168.2 1_565
N4 H4 N14 0.88 2.65 3.497(7) 162.1 4_655
O12 H12' N19 0.85 2.68 3.278(5) 128.6 .
O12 H12' O13 0.85 2.25 2.785(5) 120.9 .
O12 H12' O10 0.85 2.32 2.822(4) 118.5 2_755
O12 H12' O10 0.85 2.32 2.822(4) 118.5 2_755
O12 H12' O13 0.85 2.25 2.785(5) 120.9 .
O12 H12' N19 0.85 2.68 3.278(5) 128.6 .
N4 H4 N14 0.88 2.65 3.497(7) 162.1 4_655
N8 H8' N22 0.88 2.45 3.312(5) 168.2 1_565
C12 H12" N2 0.95 2.44 3.197(8) 136.5 6_575
N12 H12A O4 0.88 2.41 3.154(6) 142.3 .
N16 H16B N10 0.88 2.38 3.180(8) 150.6 7_665
N24 H24A O13 0.88 2.23 2.976(5) 143.0 2_755
C1 H1 N22 0.95 2.41 3.202(6) 141.2 2_765
C2 H2 N18 0.95 2.62 3.386(7) 138.2 1_565
C3 H3 N14 0.95 2.57 3.457(8) 155.7 4_655
C6 H6 O4 0.95 2.52 3.091(6) 118.3 .
C21 H21 O16 0.95 2.25 3.093(7) 148.1 2_755
C22 H22 N28 0.95 2.66 3.389(6) 134.4 5_766
O12 H12' O10 0.85 2.32 2.822(4) 118.5 2_755
O12 H12' O13 0.85 2.25 2.785(5) 120.9 .
O12 H12' N19 0.85 2.68 3.278(5) 128.6 .
N4 H4 N14 0.88 2.65 3.497(7) 162.1 4_655
N8 H8' N22 0.88 2.45 3.312(5) 168.2 1_565
C12 H12" N2 0.95 2.44 3.197(8) 136.5 6_575
N12 H12A O4 0.88 2.41 3.154(6) 142.3 .
N16 H16B N10 0.88 2.38 3.180(8) 150.6 7_665
N24 H24A O13 0.88 2.23 2.976(5) 143.0 2_755
C1 H1 N22 0.95 2.41 3.202(6) 141.2 2_765
C2 H2 N18 0.95 2.62 3.386(7) 138.2 1_565
C3 H3 N14 0.95 2.57 3.457(8) 155.7 4_655
C6 H6 O4 0.95 2.52 3.091(6) 118.3 .
C21 H21 O16 0.95 2.25 3.093(7) 148.1 2_755
C22 H22 N28 0.95 2.66 3.389(6) 134.4 5_766
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
N20 Ni4 O5 N19 -1.7(3) .
N15 Ni4 O5 N19 177.7(3) .
N20 Ni4 O5 Dy3 167.7(2) .
N15 Ni4 O5 Dy3 -12.9(2) .
N8 Ni1 N1 C1 -14.3(4) 2_755
N3 Ni1 N1 C1 167.6(4) .
N8 Ni1 N1 C4 165.9(3) 2_755
N3 Ni1 N1 C4 -12.3(3) .
Ni3 O1 N3 C5 -101.0(3) .
Dy1 O1 N3 C5 149.5(3) .
Dy3 O1 N3 C5 28.3(4) .
Ni3 O1 N3 Ni1 91.1(3) .
Dy1 O1 N3 Ni1 -18.4(4) .
Dy3 O1 N3 Ni1 -139.6(2) .
O2 Ni1 N3 C5 -159.1(3) 2_755
N1 Ni1 N3 C5 19.0(3) .
O2 Ni1 N3 O1 8.4(3) 2_755
N1 Ni1 N3 O1 -173.5(3) .
Ni1 O2 N7 C10 -2.2(4) 2_755
Dy1 O2 N7 C10 173.5(3) .
Ni1 O2 N7 Dy3 173.13(15) 2_755
Dy1 O2 N7 Dy3 -11.3(4) .
N28 Ni2 N9 C11 -3.2(6) 2_755
N11 Ni2 N9 C11 176.0(6) .
N28 Ni2 N9 C14 175.3(4) 2_755
N11 Ni2 N9 C14 -5.5(4) .
C11 N9 C14 C13 1.4(10) .
Ni2 N9 C14 C13 -177.3(5) .
C11 N9 C14 C15 -177.3(6) .
Ni2 N9 C14 C15 4.0(7) .
C14 N9 C11 C12 -1.3(10) .
Ni2 N9 C11 C12 177.2(5) .
N9 C11 C12 N10 -1.8(12) .
C11 C12 N10 C13 4.7(12) .
C12 N10 C13 C14 -4.6(11) .
N9 C14 C13 N10 1.8(12) .
C15 C14 C13 N10 -179.7(7) .
Dy2 O3 N11 C15 137.8(4) .
Dy3 O3 N11 C15 -91.4(4) .
Dy2 O3 N11 Ni2 -39.8(4) .
Dy3 O3 N11 Ni2 91.0(3) .
O11 Ni2 N11 C15 -170.2(4) 2_755
N9 Ni2 N11 C15 6.5(4) .
O11 Ni2 N11 O3 7.3(4) 2_755
N9 Ni2 N11 O3 -176.0(4) .
N20 Ni4 N13 C16 3.4(7) .
N15 Ni4 N13 C16 -175.9(7) .
N20 Ni4 N13 C19 -177.9(5) .
N15 Ni4 N13 C19 2.8(5) .
Dy3 O4 N15 C20 -162.8(4) .
Dy3 O4 N15 Ni4 17.3(6) .
O5 Ni4 N15 C20 177.3(4) .
N13 Ni4 N15 C20 -3.2(5) .
O5 Ni4 N15 O4 -2.8(4) .
N13 Ni4 N15 O4 176.7(4) .
Ni4 O5 N19 C25 1.0(4) .
Dy3 O5 N19 C25 -169.0(3) .
Ni4 O5 N19 Ni3 -170.0(2) .
Dy3 O5 N19 Ni3 20.0(4) .
O5 Ni4 N20 C25 2.0(4) .
N13 Ni4 N20 C25 -177.4(4) .
Ni3 O10 N23 C35 105.7(3) 2_755
Dy1 O10 N23 C35 -132.4(3) .
Ni3 O10 N23 Dy2 -88.8(2) 2_755
Dy1 O10 N23 Dy2 33.2(4) .
Ni2 O11 N27 C30 1.7(4) 2_755
Dy2 O11 N27 C30 151.1(3) 2_755
Ni2 O11 N27 Ni3 163.5(2) 2_755
Dy2 O11 N27 Ni3 -47.1(4) 2_755
C4 N1 C1 C2 0.0(7) .
Ni1 N1 C1 C2 -179.8(4) .
C3 N2 C2 C1 1.7(8) .
N1 C1 C2 N2 -1.3(8) .
C2 N2 C3 C4 -1.0(8) .
C1 N1 C4 C3 0.7(7) .
Ni1 N1 C4 C3 -179.5(4) .
C1 N1 C4 C5 -174.7(4) .
Ni1 N1 C4 C5 5.2(5) .
N2 C3 C4 N1 -0.2(8) .
N2 C3 C4 C5 174.6(5) .
Dy3 N4 C5 N3 -21.4(6) .
Dy3 N4 C5 C4 161.8(4) .
O1 N3 C5 N4 -5.9(6) .
Ni1 N3 C5 N4 163.0(4) .
O1 N3 C5 C4 171.4(3) .
Ni1 N3 C5 C4 -19.7(5) .
N1 C4 C5 N4 -174.2(4) .
C3 C4 C5 N4 10.8(8) .
N1 C4 C5 N3 8.6(5) .
C3 C4 C5 N3 -166.4(5) .
C9 N5 C6 C7 0.5(7) .
Dy3 N5 C6 C7 178.8(4) .
C8 N6 C7 C6 -1.5(9) .
N5 C6 C7 N6 1.7(9) .
C7 N6 C8 C9 -0.9(9) .
C6 N5 C9 C8 -2.7(7) .
Dy3 N5 C9 C8 178.9(4) .
C6 N5 C9 C10 178.0(4) .
Dy3 N5 C9 C10 -0.4(5) .
N6 C8 C9 N5 3.1(8) .
N6 C8 C9 C10 -177.7(5) .
O2 N7 C10 N8 0.4(6) .
Dy3 N7 C10 N8 -174.5(3) .
O2 N7 C10 C9 179.7(3) .
Dy3 N7 C10 C9 4.8(6) .
Ni1 N8 C10 N7 1.5(5) 2_755
Ni1 N8 C10 C9 -177.8(3) 2_755
N5 C9 C10 N7 -2.5(6) .
C8 C9 C10 N7 178.3(5) .
N5 C9 C10 N8 176.8(4) .
C8 C9 C10 N8 -2.4(7) .
O3 N11 C15 N12 -1.2(7) .
Ni2 N11 C15 N12 176.6(4) .
O3 N11 C15 C14 176.4(4) .
Ni2 N11 C15 C14 -5.8(6) .
C13 C14 C15 N11 -177.7(6) .
N9 C14 C15 N11 1.0(7) .
C13 C14 C15 N12 0.0(10) .
N9 C14 C15 N12 178.6(5) .
C19 N13 C16 C17 -2.7(11) .
Ni4 N13 C16 C17 176.0(6) .
C18 N14 C17 C16 -1.4(13) .
N13 C16 C17 N14 3.5(13) .
C17 N14 C18 C19 -1.2(12) .
C16 N13 C19 C18 0.1(10) .
Ni4 N13 C19 C18 -178.8(5) .
C16 N13 C19 C20 176.9(6) .
Ni4 N13 C19 C20 -2.0(7) .
N14 C18 C19 N13 1.9(11) .
N14 C18 C19 C20 -174.5(7) .
O4 N15 C20 N16 2.1(9) .
Ni4 N15 C20 N16 -177.9(5) .
O4 N15 C20 C19 -177.1(5) .
Ni4 N15 C20 C19 2.9(7) .
N13 C19 C20 N15 -0.5(9) .
C18 C19 C20 N15 176.0(7) .
N13 C19 C20 N16 -179.7(6) .
C18 C19 C20 N16 -3.1(12) .
C24 N17 C21 C22 1.1(7) .
Ni3 N17 C21 C22 -174.6(4) .
C23 N18 C22 C21 -1.4(8) .
N17 C21 C22 N18 0.9(8) .
C22 N18 C23 C24 0.1(8) .
C21 N17 C24 C23 -2.4(7) .
Ni3 N17 C24 C23 173.9(4) .
C21 N17 C24 C25 177.6(4) .
Ni3 N17 C24 C25 -6.1(5) .
N18 C23 C24 N17 1.9(8) .
N18 C23 C24 C25 -178.2(5) .
O5 N19 C25 N20 0.8(7) .
Ni3 N19 C25 N20 172.7(4) .
O5 N19 C25 C24 -175.9(4) .
Ni3 N19 C25 C24 -3.9(6) .
Ni4 N20 C25 N19 -2.1(7) .
Ni4 N20 C25 C24 174.1(4) .
N17 C24 C25 N19 6.6(6) .
C23 C24 C25 N19 -173.3(5) .
N17 C24 C25 N20 -169.9(5) .
C23 C24 C25 N20 10.2(8) .
C29 N25 C26 C27 -0.5(7) .
Ni3 N25 C26 C27 178.4(4) .
C28 N26 C27 C26 0.7(9) .
N25 C26 C27 N26 -0.6(9) .
C27 N26 C28 C29 0.4(9) .
C26 N25 C29 C28 1.5(7) .
Ni3 N25 C29 C28 -177.5(4) .
C26 N25 C29 C30 -177.1(4) .
Ni3 N25 C29 C30 3.9(5) .
N26 C28 C29 N25 -1.5(8) .
N26 C28 C29 C30 177.0(5) .
O11 N27 C30 N28 -4.2(6) .
Ni3 N27 C30 N28 -168.7(3) .
O11 N27 C30 C29 175.1(3) .
Ni3 N27 C30 C29 10.6(5) .
Ni2 N28 C30 N27 4.6(5) 2_755
Ni2 N28 C30 C29 -174.6(3) 2_755
N25 C29 C30 N27 -9.5(6) .
C28 C29 C30 N27 171.9(5) .
N25 C29 C30 N28 169.7(4) .
C28 C29 C30 N28 -8.9(7) .
C34 N21 C31 C32 1.5(8) .
Dy2 N21 C31 C32 -169.1(4) .
C33 N22 C32 C31 -3.8(8) .
N21 C31 C32 N22 2.5(8) .
C32 N22 C33 C34 1.3(7) .
C31 N21 C34 C33 -3.9(7) .
Dy2 N21 C34 C33 167.4(3) .
C31 N21 C34 C35 175.8(4) .
Dy2 N21 C34 C35 -12.9(5) .
N22 C33 C34 N21 2.7(7) .
N22 C33 C34 C35 -177.0(4) .
O10 N23 C35 N24 1.1(6) .
Dy2 N23 C35 N24 -164.0(3) .
O10 N23 C35 C34 -176.9(3) .
Dy2 N23 C35 C34 18.0(5) .
N21 C34 C35 N23 -2.1(6) .
C33 C34 C35 N23 177.6(4) .
N21 C34 C35 N24 179.7(4) .
C33 C34 C35 N24 -0.6(7) .
Dy2 O13 C36 O14 -8.7(5) .
Dy2 O13 C36 C37 165.5(6) .
Dy2 O14 C36 O13 9.8(6) .
Dy2 O14 C36 C37 -164.4(5) .
Dy2 O16 C38 O15 -5.8(6) .
Dy2 O16 C38 C39 171.3(6) .
Dy2 O15 C38 O16 6.4(6) .
Dy2 O15 C38 C39 -170.8(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 35.2 31.0
2 0.215 0.711 -0.003 3443.3 882.2
3 0.500 0.500 0.000 35.2 31.0
4 0.000 0.000 0.500 35.2 31.0
5 0.500 0.500 0.500 35.2 31.0
