#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:36:40 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/48/7044813.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_7044813
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            'C99.5 H129.5 Dy5 N67.5 Ni10 O44.5'
_chemical_formula_weight         4382.80
_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                 100.8810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.4358(15)
_cell_length_b                   26.7521(16)
_cell_length_c                   21.9223(13)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.41
_cell_volume                     15225.0(15)
_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 0.974
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            43512
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         1.093
_exptl_absorpt_coefficient_mu    3.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8660
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.587
_exptl_transmission_factor_min   0.554
_platon_squeeze_details
; The unit cell contains 20 nitrate ions, 26 methanol molecules 
and 26 acetonitrile molecules which have been treated as a diffuse 
contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;
_refine_diff_density_max         1.262
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         13434
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0456P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0874
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10943
_reflns_number_total             13434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03692b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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_original_formula_sum        'C99.50 H129.50 Dy5 N67.50 Ni10 O44.50'
_cod_database_code               7044813
_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   0.554
_shelx_estimated_absorpt_t_max   0.587
_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
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 1.0000 0.20067(2) 0.7500 0.01113(8) Uani 1 2 d S T P . .
Dy2 Dy 0.90797(2) 0.20150(2) 0.60703(2) 0.01309(7) Uani 1 1 d . . . . .
Dy3 Dy 0.96538(2) 0.17268(2) 0.91503(2) 0.01228(7) Uani 1 1 d . . . . .
Ni1 Ni 1.07620(2) 0.08005(2) 0.78581(3) 0.01297(14) Uani 1 1 d . . . . .
Ni2 Ni 0.80903(2) 0.09741(2) 0.59125(3) 0.01728(14) Uani 1 1 d . . . . .
Ni3 Ni 1.13473(2) 0.20190(2) 0.73651(3) 0.01465(14) Uani 1 1 d . . . . .
Ni4 Ni 0.88474(2) 0.15515(2) 0.43983(3) 0.01868(15) Uani 1 1 d . . . . .
Ni5 Ni 0.88418(3) 0.27315(2) 0.95852(3) 0.02048(15) Uani 1 1 d . . . . .
O1 O 0.91233(12) 0.22941(11) 0.70839(14) 0.0155(7) Uani 1 1 d . . . . .
H1A H 0.9244 0.2589 0.7121 0.023 Uiso 1 1 d R U . . .
O2 O 1.00642(12) 0.22405(11) 0.85450(14) 0.0148(7) Uani 1 1 d . . . . .
H2A H 0.9924 0.2527 0.8548 0.022 Uiso 1 1 d R U . . .
O3 O 1.06566(12) 0.16046(11) 0.69675(14) 0.0136(7) Uani 1 1 d . . . . .
O4 O 1.04460(12) 0.13485(12) 0.81465(14) 0.0145(7) Uani 1 1 d . . . . .
O5 O 0.95645(12) 0.21180(12) 0.52750(14) 0.0178(7) Uani 1 1 d . . . . .
O6 O 0.87567(13) 0.14626(13) 0.51978(15) 0.0211(8) Uani 1 1 d . . . . .
O7 O 0.90291(16) 0.29169(13) 0.58853(19) 0.0361(10) Uani 1 1 d . . . . .
O8 O 0.83586(14) 0.24494(14) 0.55416(19) 0.0344(10) Uani 1 1 d . . . . .
O9 O 0.93845(14) 0.18439(12) 1.00773(15) 0.0226(8) Uani 1 1 d . . . . .
O10 O 0.90177(12) 0.23410(13) 0.89756(14) 0.0205(8) Uani 1 1 d . . . . .
O11 O 1.15625(13) 0.14980(12) 0.86537(15) 0.0197(8) Uani 1 1 d . . . . .
O12 O 1.0000 0.28956(19) 0.7500 0.0114(14) Uani 0.746(10) 2 d S T P A 1
O12' O 1.0084(9) 0.3243(8) 0.7221(10) 0.0114(14) Uani 0.127(5) 1 d . . P A 2
N1 N 1.11300(15) 0.02978(14) 0.75209(17) 0.0140(8) Uani 1 1 d . . . . .
N2 N 1.17249(17) -0.03235(16) 0.6918(2) 0.0256(10) Uani 1 1 d . . . . .
N3 N 1.07902(15) 0.11026(14) 0.71105(18) 0.0160(9) Uani 1 1 d . . . . .
N4 N 1.08733(16) 0.10147(15) 0.60794(18) 0.0198(9) Uani 1 1 d . . . . .
H4A H 1.0992 0.0771 0.5861 0.030 Uiso 1 1 d R U . . .
N5 N 1.01020(15) 0.10086(14) 0.98350(17) 0.0134(8) Uani 1 1 d . . . . .
N6 N 1.05854(16) 0.01808(15) 1.04997(18) 0.0203(9) Uani 1 1 d . . . . .
N7 N 1.03271(15) 0.12657(14) 0.87577(16) 0.0134(9) Uani 1 1 d . . . . .
N8 N 1.06848(15) 0.05013(14) 0.85927(18) 0.0171(9) Uani 1 1 d . . . . .
H8A H 1.0689 0.0197 0.8770 0.026 Uiso 1 1 d R U . . .
N9 N 0.89421(16) 0.17590(15) 0.36092(17) 0.0170(9) Uani 1 1 d . . . . .
N10 N 0.91464(17) 0.21738(17) 0.25251(19) 0.0258(10) Uani 1 1 d . . . . .
N11 N 0.93567(15) 0.20217(14) 0.46725(17) 0.0161(9) Uani 1 1 d . . . . .
N12 N 0.97545(17) 0.27377(15) 0.43759(19) 0.0249(10) Uani 1 1 d . . . . .
H12A H 0.9969 0.2794 0.4740 0.037 Uiso 1 1 d R U . . .
H12B H 0.9835 0.2919 0.4062 0.037 Uiso 1 1 d R U . . .
N13 N 0.77180(17) 0.05005(15) 0.5368(2) 0.0242(10) Uani 1 1 d . . . . .
N14 N 0.7137(2) -0.00665(19) 0.4416(2) 0.0434(14) Uani 1 1 d . . . . .
N15 N 0.83894(15) 0.10987(15) 0.52308(18) 0.0176(9) Uani 1 1 d . . . . .
N16 N 0.83438(16) 0.10600(15) 0.41867(18) 0.0195(9) Uani 1 1 d . . . . .
H16A H 0.8217 0.0872 0.3853 0.029 Uiso 1 1 d R U . . .
N17 N 0.87345(16) 0.31071(15) 1.02755(19) 0.0210(10) Uani 1 1 d . . . . .
N18 N 0.86851(19) 0.35685(17) 1.1407(2) 0.0334(12) Uani 1 1 d . . . . .
N19 N 0.91598(15) 0.22837(15) 1.01854(18) 0.0180(9) Uani 1 1 d . . . . .
N20 N 0.93720(19) 0.21196(17) 1.1252(2) 0.0323(12) Uani 1 1 d . . . . .
H20A H 0.9558 0.1843 1.1219 0.048 Uiso 1 1 d R U . . .
H20B H 0.9256 0.2135 1.1612 0.048 Uiso 1 1 d R U . . .
N21 N 0.81239(16) 0.26076(16) 0.73512(19) 0.0226(10) Uani 1 1 d . . . . .
N22 N 0.7525(2) 0.34664(19) 0.7110(2) 0.0384(13) Uani 1 1 d . . . . .
N23 N 0.87760(16) 0.24799(15) 0.83754(17) 0.0184(9) Uani 1 1 d . . . . .
N24 N 0.84670(17) 0.30965(16) 0.89343(19) 0.0268(11) Uani 1 1 d . . . . .
H24A H 0.8240 0.3347 0.8936 0.040 Uiso 1 1 d R U . . .
N25 N 1.18607(16) 0.15758(16) 0.69448(19) 0.0224(10) Uani 1 1 d . . . . .
N26 N 1.2520(2) 0.0906(2) 0.6513(2) 0.0425(14) Uani 1 1 d . . . . .
N27 N 1.16633(15) 0.15393(15) 0.80551(17) 0.0164(9) Uani 1 1 d . . . . .
N28 N 1.21959(16) 0.08829(15) 0.83931(19) 0.0210(10) Uani 1 1 d . . . . .
H28A H 1.2454 0.0660 0.8411 0.032 Uiso 1 1 d R U . . .
C1 C 1.13988(18) -0.00787(18) 0.7819(2) 0.0179(11) Uani 1 1 d . . . . .
H1 H 1.1386 -0.0139 0.8243 0.022 Uiso 1 1 calc R U . . .
C2 C 1.1693(2) -0.03786(19) 0.7522(2) 0.0230(12) Uani 1 1 d . . . . .
H2 H 1.1886 -0.0639 0.7752 0.028 Uiso 1 1 calc R U . . .
C3 C 1.14482(18) 0.00543(18) 0.6623(2) 0.0185(11) Uani 1 1 d . . . . .
H3 H 1.1453 0.0106 0.6196 0.022 Uiso 1 1 calc R U . . .
C4 C 1.11544(19) 0.03736(18) 0.6917(2) 0.0185(11) Uani 1 1 d . . . . .
C5 C 1.09201(17) 0.08411(17) 0.6659(2) 0.0148(10) Uani 1 1 d . . . . .
C6 C 1.02903(19) 0.05027(18) 1.0749(2) 0.0201(11) Uani 1 1 d . . . . .
H6 H 1.0244 0.0448 1.1163 0.024 Uiso 1 1 calc R U . . .
C7 C 1.00524(18) 0.09096(19) 1.0429(2) 0.0182(11) Uani 1 1 d . . . . .
H7 H 0.9849 0.1126 1.0629 0.022 Uiso 1 1 calc R U . . .
C8 C 1.06341(18) 0.02786(18) 0.9912(2) 0.0165(10) Uani 1 1 d . . . . .
H8 H 1.0834 0.0059 0.9712 0.020 Uiso 1 1 calc R U . . .
C9 C 1.04037(18) 0.06866(17) 0.9591(2) 0.0136(10) Uani 1 1 d . . . . .
C10 C 1.04755(17) 0.08049(16) 0.8947(2) 0.0111(10) Uani 1 1 d . . . . .
C11 C 0.8837(2) 0.17840(19) 0.2521(2) 0.0233(12) Uani 1 1 d . . . . .
H11 H 0.8683 0.1644 0.2132 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8731(2) 0.1574(2) 0.3053(2) 0.0250(12) Uani 1 1 d . . . . .
H12 H 0.8506 0.1295 0.3027 0.030 Uiso 1 1 calc R U . . .
C13 C 0.9352(2) 0.23622(19) 0.3074(2) 0.0231(12) Uani 1 1 d . . . . .
H13 H 0.9572 0.2645 0.3092 0.028 Uiso 1 1 calc R U . . .
C14 C 0.92558(19) 0.21598(18) 0.3627(2) 0.0179(11) Uani 1 1 d . . . . .
C15 C 0.94711(18) 0.23230(17) 0.4255(2) 0.0151(10) Uani 1 1 d . . . . .
C16 C 0.7075(3) -0.0086(2) 0.4995(3) 0.0487(19) Uani 1 1 d . . . . .
H16 H 0.6812 -0.0299 0.5088 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7361(2) 0.0177(2) 0.5480(3) 0.0385(15) Uani 1 1 d . . . . .
H17 H 0.7305 0.0130 0.5891 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7510(2) 0.0249(2) 0.4306(3) 0.0295(13) Uani 1 1 d . . . . .
H18 H 0.7576 0.0276 0.3896 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7793(2) 0.05288(18) 0.4769(2) 0.0230(12) Uani 1 1 d . . . . .
C20 C 0.81955(18) 0.09077(18) 0.4703(2) 0.0175(11) Uani 1 1 d . . . . .
C21 C 0.8514(2) 0.3553(2) 1.0300(3) 0.0285(13) Uani 1 1 d . . . . .
H21 H 0.8371 0.3719 0.9923 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8488(2) 0.3779(2) 1.0851(3) 0.0313(14) Uani 1 1 d . . . . .
H22 H 0.8326 0.4096 1.0845 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8895(2) 0.3125(2) 1.1377(2) 0.0281(13) Uani 1 1 d . . . . .
H23 H 0.9033 0.2959 1.1755 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8925(2) 0.28887(18) 1.0826(2) 0.0202(11) Uani 1 1 d . . . . .
C25 C 0.91573(19) 0.24029(18) 1.0760(2) 0.0191(11) Uani 1 1 d . . . . .
C26 C 0.7522(2) 0.3108(2) 0.6693(3) 0.0343(15) Uani 1 1 d . . . . .
H26 H 0.7306 0.3149 0.6297 0.041 Uiso 1 1 calc R U . . .
C27 C 0.78163(19) 0.2674(2) 0.6803(2) 0.0237(12) Uani 1 1 d . . . . .
H27 H 0.7797 0.2427 0.6489 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7829(2) 0.3392(2) 0.7664(3) 0.0354(15) Uani 1 1 d . . . . .
H28 H 0.7833 0.3636 0.7979 0.042 Uiso 1 1 calc R U . . .
C29 C 0.8137(2) 0.2972(2) 0.7797(2) 0.0249(12) Uani 1 1 d . . . . .
C30 C 0.8480(2) 0.28634(19) 0.8392(2) 0.0204(11) Uani 1 1 d . . . . .
C31 C 1.1949(2) 0.1591(2) 0.6366(2) 0.0279(13) Uani 1 1 d . . . . .
H31 H 1.1785 0.1841 0.6090 0.034 Uiso 1 1 calc R U . . .
C32 C 1.2271(2) 0.1255(3) 0.6159(3) 0.0382(16) Uani 1 1 d . . . . .
H32 H 1.2316 0.1276 0.5739 0.046 Uiso 1 1 calc R U . . .
C33 C 1.2440(2) 0.0891(2) 0.7109(3) 0.0303(13) Uani 1 1 d . . . . .
H33 H 1.2612 0.0645 0.7385 0.036 Uiso 1 1 calc R U . . .
C34 C 1.21163(19) 0.12224(19) 0.7319(2) 0.0214(12) Uani 1 1 d . . . . .
C35 C 1.20052(18) 0.12061(18) 0.7957(2) 0.0164(11) Uani 1 1 d . . . . .
C36 C 0.8588(2) 0.2857(2) 0.5543(3) 0.0258(12) Uani 1 1 d . . . . .
C37 C 0.8350(2) 0.3277(2) 0.5128(3) 0.0464(18) Uani 1 1 d D . . . .
C38 C 0.8627(4) 0.3344(5) 0.4602(4) 0.089(4) Uani 0.685(7) 1 d D U P B 1
H38A H 0.8999 0.3345 0.4761 0.133 Uiso 0.685(7) 1 calc R U P B 1
H38B H 0.8525 0.3662 0.4393 0.133 Uiso 0.685(7) 1 calc R U P B 1
H38C H 0.8540 0.3068 0.4307 0.133 Uiso 0.685(7) 1 calc R U P B 1
C39 C 0.7777(3) 0.3196(4) 0.4903(5) 0.063(3) Uani 0.685(7) 1 d D U P B 1
H39A H 0.7639 0.3461 0.4610 0.095 Uiso 0.685(7) 1 calc R U P B 1
H39B H 0.7601 0.3204 0.5259 0.095 Uiso 0.685(7) 1 calc R U P B 1
H39C H 0.7721 0.2870 0.4697 0.095 Uiso 0.685(7) 1 calc R U P B 1
C40 C 0.8411(4) 0.3773(3) 0.5528(5) 0.068(3) Uani 0.685(7) 1 d D U P B 1
H40A H 0.8775 0.3826 0.5708 0.102 Uiso 0.685(7) 1 calc R U P B 1
H40B H 0.8213 0.3744 0.5862 0.102 Uiso 0.685(7) 1 calc R U P B 1
H40C H 0.8282 0.4058 0.5262 0.102 Uiso 0.685(7) 1 calc R U P B 1
C38' C 0.8269(7) 0.3016(8) 0.4471(7) 0.089(4) Uani 0.315(7) 1 d D U P B 2
H38D H 0.8322 0.3261 0.4156 0.133 Uiso 0.315(7) 1 calc R U P B 2
H38E H 0.7918 0.2883 0.4366 0.133 Uiso 0.315(7) 1 calc R U P B 2
H38F H 0.8517 0.2743 0.4482 0.133 Uiso 0.315(7) 1 calc R U P B 2
C39' C 0.7810(4) 0.3426(7) 0.5199(10) 0.063(3) Uani 0.315(7) 1 d D U P B 2
H39D H 0.7820 0.3558 0.5618 0.095 Uiso 0.315(7) 1 calc R U P B 2
H39E H 0.7584 0.3133 0.5134 0.095 Uiso 0.315(7) 1 calc R U P B 2
H39F H 0.7678 0.3684 0.4892 0.095 Uiso 0.315(7) 1 calc R U P B 2
C40' C 0.8647(7) 0.3743(5) 0.5061(10) 0.068(3) Uani 0.315(7) 1 d D U P B 2
H40D H 0.8951 0.3659 0.4886 0.102 Uiso 0.315(7) 1 calc R U P B 2
H40E H 0.8756 0.3898 0.5469 0.102 Uiso 0.315(7) 1 calc R U P B 2
H40F H 0.8429 0.3976 0.4783 0.102 Uiso 0.315(7) 1 calc R U P B 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'
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
O2 Dy1 O2 149.13(15) 2_756 .
O2 Dy1 O12 74.56(8) 2_756 .
O2 Dy1 O12 74.56(8) . .
O2 Dy1 O4 134.55(10) 2_756 .
O2 Dy1 O4 71.67(10) . .
O12 Dy1 O4 136.63(7) . .
O2 Dy1 O4 71.67(10) 2_756 2_756
O2 Dy1 O4 134.54(10) . 2_756
O12 Dy1 O4 136.63(7) . 2_756
O4 Dy1 O4 86.74(15) . 2_756
O2 Dy1 O1 99.71(10) 2_756 2_756
O2 Dy1 O1 70.38(10) . 2_756
O12 Dy1 O1 71.70(7) . 2_756
O4 Dy1 O1 71.85(10) . 2_756
O4 Dy1 O1 140.17(10) 2_756 2_756
O2 Dy1 O1 70.38(10) 2_756 .
O2 Dy1 O1 99.71(10) . .
O12 Dy1 O1 71.70(7) . .
O4 Dy1 O1 140.18(10) . .
O4 Dy1 O1 71.85(10) 2_756 .
O1 Dy1 O1 143.40(15) 2_756 .
O2 Dy1 O3 65.77(10) 2_756 .
O2 Dy1 O3 129.69(10) . .
O12 Dy1 O3 115.39(7) . .
O4 Dy1 O3 69.97(10) . .
O4 Dy1 O3 73.69(10) 2_756 .
O1 Dy1 O3 67.59(10) 2_756 .
O1 Dy1 O3 130.57(10) . .
O2 Dy1 O3 129.69(10) 2_756 2_756
O2 Dy1 O3 65.77(10) . 2_756
O12 Dy1 O3 115.39(7) . 2_756
O4 Dy1 O3 73.69(10) . 2_756
O4 Dy1 O3 69.97(10) 2_756 2_756
O1 Dy1 O3 130.57(10) 2_756 2_756
O1 Dy1 O3 67.59(10) . 2_756
O3 Dy1 O3 129.23(14) . 2_756
O2 Dy1 Dy2 139.69(8) 2_756 2_756
O2 Dy1 Dy2 40.02(8) . 2_756
O12 Dy1 Dy2 89.647(6) . 2_756
O4 Dy1 Dy2 47.02(7) . 2_756
O4 Dy1 Dy2 133.68(7) 2_756 2_756
O1 Dy1 Dy2 40.04(7) 2_756 2_756
O1 Dy1 Dy2 139.62(7) . 2_756
O3 Dy1 Dy2 89.68(7) . 2_756
O3 Dy1 Dy2 90.62(7) 2_756 2_756
O2 Dy1 Dy3 31.54(7) 2_756 2_756
O2 Dy1 Dy3 162.31(8) . 2_756
O12 Dy1 Dy3 100.881(5) . 2_756
O4 Dy1 Dy3 103.05(7) . 2_756
O4 Dy1 Dy3 59.99(7) 2_756 2_756
O1 Dy1 Dy3 91.94(7) 2_756 2_756
O1 Dy1 Dy3 94.86(7) . 2_756
O3 Dy1 Dy3 36.48(7) . 2_756
O3 Dy1 Dy3 129.96(7) 2_756 2_756
Dy2 Dy1 Dy3 124.253(6) 2_756 2_756
O2 Dy1 H1A 67.1 2_756 .
O2 Dy1 H1A 93.6 . .
O12 Dy1 H1A 52.3 . .
O4 Dy1 H1A 154.3 . .
O4 Dy1 H1A 89.4 2_756 .
O1 Dy1 H1A 123.9 2_756 .
O1 Dy1 H1A 19.5 . .
O3 Dy1 H1A 132.8 . .
O3 Dy1 H1A 81.1 2_756 .
Dy2 Dy1 H1A 130.0 2_756 .
Dy3 Dy1 H1A 96.9 2_756 .
O1 Dy2 O2 72.71(11) . 2_756
O1 Dy2 O8 101.68(13) . .
O2 Dy2 O8 133.74(12) 2_756 .
O1 Dy2 O11 81.45(11) . 2_756
O2 Dy2 O11 138.91(11) 2_756 2_756
O8 Dy2 O11 81.94(13) . 2_756
O1 Dy2 O5 136.90(11) . .
O2 Dy2 O5 67.30(11) 2_756 .
O8 Dy2 O5 94.64(12) . .
O11 Dy2 O5 140.73(11) 2_756 .
O1 Dy2 O6 152.88(11) . .
O2 Dy2 O6 127.59(11) 2_756 .
O8 Dy2 O6 77.35(13) . .
O11 Dy2 O6 71.53(11) 2_756 .
O5 Dy2 O6 69.57(11) . .
O1 Dy2 O7 80.39(12) . .
O2 Dy2 O7 79.88(13) 2_756 .
O8 Dy2 O7 54.20(14) . .
O11 Dy2 O7 127.03(12) 2_756 .
O5 Dy2 O7 77.49(12) . .
O6 Dy2 O7 117.86(13) . .
O1 Dy2 N7 101.21(11) . 2_756
O2 Dy2 N7 67.68(12) 2_756 2_756
O8 Dy2 N7 152.90(13) . 2_756
O11 Dy2 N7 87.31(11) 2_756 2_756
O5 Dy2 N7 78.18(11) . 2_756
O6 Dy2 N7 75.65(12) . 2_756
O7 Dy2 N7 145.03(13) . 2_756
O1 Dy2 O4 70.23(10) . 2_756
O2 Dy2 O4 68.24(10) 2_756 2_756
O8 Dy2 O4 154.69(12) . 2_756
O11 Dy2 O4 73.24(10) 2_756 2_756
O5 Dy2 O4 107.62(10) . 2_756
O6 Dy2 O4 98.89(10) . 2_756
O7 Dy2 O4 141.55(12) . 2_756
N7 Dy2 O4 32.61(10) 2_756 2_756
O1 Dy2 Dy3 108.73(8) . 2_756
O2 Dy2 Dy3 39.97(7) 2_756 2_756
O8 Dy2 Dy3 137.63(10) . 2_756
O11 Dy2 Dy3 130.56(8) 2_756 2_756
O5 Dy2 Dy3 43.16(8) . 2_756
O6 Dy2 Dy3 87.78(8) . 2_756
O7 Dy2 Dy3 102.40(10) . 2_756
N7 Dy2 Dy3 43.55(8) 2_756 2_756
O4 Dy2 Dy3 66.16(6) 2_756 2_756
O9 Dy3 O2 133.01(11) . .
O9 Dy3 O10 73.43(11) . .
O2 Dy3 O10 83.63(11) . .
O9 Dy3 N4 91.71(13) . 2_756
O2 Dy3 N4 132.73(12) . 2_756
O10 Dy3 N4 98.96(13) . 2_756
O9 Dy3 O5 81.87(12) . 2_756
O2 Dy3 O5 66.39(11) . 2_756
O10 Dy3 O5 107.25(11) . 2_756
N4 Dy3 O5 149.80(13) 2_756 2_756
O9 Dy3 N7 138.22(12) . .
O2 Dy3 N7 69.38(11) . .
O10 Dy3 N7 147.82(11) . .
N4 Dy3 N7 87.56(13) 2_756 .
O5 Dy3 N7 78.28(12) 2_756 .
O9 Dy3 O3 143.13(12) . 2_756
O2 Dy3 O3 67.16(10) . 2_756
O10 Dy3 O3 80.51(11) . 2_756
N4 Dy3 O3 66.83(11) 2_756 2_756
O5 Dy3 O3 131.50(10) 2_756 2_756
N7 Dy3 O3 73.17(11) . 2_756
O9 Dy3 N5 76.84(11) . .
O2 Dy3 N5 124.10(11) . .
O10 Dy3 N5 149.00(11) . .
N4 Dy3 N5 73.20(13) 2_756 .
O5 Dy3 N5 76.61(11) 2_756 .
N7 Dy3 N5 63.00(12) . .
O3 Dy3 N5 120.73(11) 2_756 .
O9 Dy3 Dy2 123.19(9) . 2_756
O2 Dy3 Dy2 40.45(8) . 2_756
O10 Dy3 Dy2 119.56(8) . 2_756
N4 Dy3 Dy2 132.81(9) 2_756 2_756
O5 Dy3 Dy2 41.49(7) 2_756 2_756
N7 Dy3 Dy2 45.31(9) . 2_756
O3 Dy3 Dy2 92.24(7) 2_756 2_756
N5 Dy3 Dy2 84.26(8) . 2_756
N3 Ni1 N8 176.03(18) . .
N3 Ni1 O4 93.03(15) . .
N8 Ni1 O4 85.08(15) . .
N3 Ni1 N1 81.61(16) . .
N8 Ni1 N1 100.53(16) . .
O4 Ni1 N1 173.20(15) . .
O11 Ni2 N28 85.20(16) 2_756 2_756
O11 Ni2 N15 91.88(16) 2_756 .
N28 Ni2 N15 176.98(19) 2_756 .
O11 Ni2 N13 171.67(16) 2_756 .
N28 Ni2 N13 100.82(18) 2_756 .
N15 Ni2 N13 82.01(17) . .
N23 Ni3 O1 103.49(15) 2_756 2_756
N23 Ni3 N27 164.61(16) 2_756 .
O1 Ni3 N27 89.89(14) 2_756 .
N23 Ni3 N21 77.25(16) 2_756 2_756
O1 Ni3 N21 90.02(14) 2_756 2_756
N27 Ni3 N21 95.44(17) . 2_756
N23 Ni3 N25 90.66(17) 2_756 .
O1 Ni3 N25 165.59(15) 2_756 .
N27 Ni3 N25 76.48(16) . .
N21 Ni3 N25 95.82(16) 2_756 .
N23 Ni3 O3 89.60(14) 2_756 .
O1 Ni3 O3 81.98(12) 2_756 .
N27 Ni3 O3 99.91(14) . .
N21 Ni3 O3 162.64(15) 2_756 .
N25 Ni3 O3 95.62(13) . .
O6 Ni4 N11 89.77(15) . .
O6 Ni4 N16 86.00(16) . .
N11 Ni4 N16 175.49(17) . .
O6 Ni4 N9 170.27(16) . .
N11 Ni4 N9 83.30(17) . .
N16 Ni4 N9 101.08(18) . .
O10 Ni5 N24 84.89(16) . .
O10 Ni5 N19 90.33(15) . .
N24 Ni5 N19 171.4(2) . .
O10 Ni5 N17 173.06(17) . .
N24 Ni5 N17 101.41(18) . .
N19 Ni5 N17 83.78(17) . .
Ni3 O1 Dy2 121.79(15) 2_756 .
Ni3 O1 Dy1 107.94(13) 2_756 .
Dy2 O1 Dy1 97.35(11) . .
Ni3 O1 H1A 122.8 2_756 .
Dy2 O1 H1A 109.8 . .
Dy1 O1 H1A 86.8 . .
Dy3 O2 Dy2 99.57(12) . 2_756
Dy3 O2 Dy1 116.42(13) . .
Dy2 O2 Dy1 99.76(11) 2_756 .
Dy3 O2 H2A 106.2 . .
Dy2 O2 H2A 128.4 2_756 .
Dy1 O2 H2A 107.2 . .
N3 O3 Ni3 103.9(2) . .
N3 O3 Dy3 111.8(2) . 2_756
Ni3 O3 Dy3 115.44(12) . 2_756
N3 O3 Dy1 118.1(2) . .
Ni3 O3 Dy1 101.38(11) . .
Dy3 O3 Dy1 106.08(11) 2_756 .
N7 O4 Ni1 112.6(2) . .
N7 O4 Dy1 119.0(2) . .
Ni1 O4 Dy1 125.13(14) . .
N7 O4 Dy2 70.08(19) . 2_756
Ni1 O4 Dy2 124.69(14) . 2_756
Dy1 O4 Dy2 90.49(10) . 2_756
N11 O5 Dy2 121.3(3) . .
N11 O5 Dy3 124.7(2) . 2_756
Dy2 O5 Dy3 95.35(11) . 2_756
N15 O6 Ni4 111.2(3) . .
N15 O6 Dy2 121.9(2) . .
Ni4 O6 Dy2 125.64(16) . .
C36 O7 Dy2 89.3(3) . .
C36 O8 Dy2 94.7(3) . .
N19 O9 Dy3 119.4(2) . .
N23 O10 Ni5 113.7(3) . .
N23 O10 Dy3 121.9(2) . .
Ni5 O10 Dy3 124.00(16) . .
N27 O11 Ni2 112.5(2) . 2_756
N27 O11 Dy2 118.1(3) . 2_756
Ni2 O11 Dy2 128.92(15) 2_756 2_756
C1 N1 C4 118.3(4) . .
C1 N1 Ni1 127.8(3) . .
C4 N1 Ni1 113.5(3) . .
C3 N2 C2 115.2(4) . .
C5 N3 O3 115.5(4) . .
C5 N3 Ni1 119.9(3) . .
O3 N3 Ni1 124.5(3) . .
C5 N4 Dy3 115.4(3) . 2_756
C5 N4 H4A 106.0 . .
Dy3 N4 H4A 136.3 2_756 .
C9 N5 C7 115.2(4) . .
C9 N5 Dy3 118.9(3) . .
C7 N5 Dy3 125.8(3) . .
C8 N6 C6 115.6(4) . .
C10 N7 O4 109.0(3) . .
C10 N7 Dy3 123.1(3) . .
O4 N7 Dy3 123.1(2) . .
C10 N7 Dy2 123.2(3) . 2_756
O4 N7 Dy2 77.3(2) . 2_756
Dy3 N7 Dy2 91.14(12) . 2_756
C10 N8 Ni1 112.1(3) . .
C10 N8 H8A 106.0 . .
Ni1 N8 H8A 140.8 . .
C12 N9 C14 118.0(4) . .
C12 N9 Ni4 128.7(4) . .
C14 N9 Ni4 113.3(3) . .
C11 N10 C13 116.9(4) . .
C15 N11 O5 117.6(4) . .
C15 N11 Ni4 116.3(3) . .
O5 N11 Ni4 125.4(3) . .
C15 N12 H12A 123.4 . .
C15 N12 H12B 120.0 . .
H12A N12 H12B 112.8 . .
C17 N13 C19 116.6(5) . .
C17 N13 Ni2 128.4(4) . .
C19 N13 Ni2 114.7(3) . .
C16 N14 C18 115.2(5) . .
C20 N15 O6 113.5(4) . .
C20 N15 Ni2 119.9(3) . .
O6 N15 Ni2 125.4(3) . .
C20 N16 Ni4 108.4(3) . .
C20 N16 H16A 113.4 . .
Ni4 N16 H16A 137.3 . .
C21 N17 C24 116.4(4) . .
C21 N17 Ni5 130.0(4) . .
C24 N17 Ni5 113.5(3) . .
C23 N18 C22 115.1(5) . .
C25 N19 O9 117.6(4) . .
C25 N19 Ni5 116.3(3) . .
O9 N19 Ni5 126.1(3) . .
C25 N20 H20A 123.5 . .
C25 N20 H20B 120.8 . .
H20A N20 H20B 112.9 . .
C27 N21 C29 118.4(4) . .
C27 N21 Ni3 128.4(4) . 2_756
C29 N21 Ni3 113.1(3) . 2_756
C26 N22 C28 116.3(5) . .
C30 N23 O10 110.8(4) . .
C30 N23 Ni3 120.0(3) . 2_756
O10 N23 Ni3 124.8(3) . 2_756
C30 N24 Ni5 109.7(3) . .
C30 N24 H24A 118.4 . .
Ni5 N24 H24A 130.4 . .
C31 N25 C34 116.3(4) . .
C31 N25 Ni3 129.3(4) . .
C34 N25 Ni3 114.4(3) . .
C32 N26 C33 116.0(5) . .
C35 N27 O11 111.1(4) . .
C35 N27 Ni3 120.2(3) . .
O11 N27 Ni3 128.7(3) . .
C35 N28 Ni2 110.7(3) . 2_756
C35 N28 H28A 130.5 . .
Ni2 N28 H28A 118.5 2_756 .
N1 C1 C2 120.6(4) . .
N1 C1 H1 119.7 . .
C2 C1 H1 119.7 . .
N2 C2 C1 123.4(5) . .
N2 C2 H2 118.3 . .
C1 C2 H2 118.3 . .
N2 C3 C4 122.7(5) . .
N2 C3 H3 118.6 . .
C4 C3 H3 118.6 . .
N1 C4 C3 119.7(5) . .
N1 C4 C5 114.4(4) . .
C3 C4 C5 125.3(4) . .
N3 C5 N4 122.9(4) . .
N3 C5 C4 108.4(4) . .
N4 C5 C4 128.5(4) . .
N6 C6 C7 122.8(4) . .
N6 C6 H6 118.6 . .
C7 C6 H6 118.6 . .
N5 C7 C6 121.6(4) . .
N5 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
N6 C8 C9 122.1(4) . .
N6 C8 H8 118.9 . .
C9 C8 H8 118.9 . .
N5 C9 C8 122.6(4) . .
N5 C9 C10 115.4(4) . .
C8 C9 C10 121.9(4) . .
N8 C10 N7 121.2(4) . .
N8 C10 C9 124.7(4) . .
N7 C10 C9 114.0(4) . .
N10 C11 C12 122.9(5) . .
N10 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
N9 C12 C11 120.5(5) . .
N9 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
N10 C13 C14 122.2(5) . .
N10 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
N9 C14 C13 119.6(4) . .
N9 C14 C15 113.3(4) . .
C13 C14 C15 127.1(5) . .
N11 C15 N12 124.9(4) . .
N11 C15 C14 112.3(4) . .
N12 C15 C14 122.8(4) . .
N14 C16 C17 125.1(5) . .
N14 C16 H16 117.4 . .
C17 C16 H16 117.4 . .
N13 C17 C16 119.6(5) . .
N13 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
N14 C18 C19 121.6(5) . .
N14 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
N13 C19 C18 121.7(5) . .
N13 C19 C20 111.4(4) . .
C18 C19 C20 126.8(5) . .
N15 C20 N16 121.0(5) . .
N15 C20 C19 110.7(4) . .
N16 C20 C19 128.3(5) . .
N17 C21 C22 121.8(5) . .
N17 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
N18 C22 C21 122.6(5) . .
N18 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
N18 C23 C24 123.4(5) . .
N18 C23 H23 118.3 . .
C24 C23 H23 118.3 . .
N17 C24 C23 120.7(5) . .
N17 C24 C25 113.1(4) . .
C23 C24 C25 126.2(5) . .
N19 C25 N20 123.8(4) . .
N19 C25 C24 113.1(4) . .
N20 C25 C24 122.9(4) . .
N22 C26 C27 123.6(5) . .
N22 C26 H26 118.2 . .
C27 C26 H26 118.2 . .
N21 C27 C26 119.6(5) . .
N21 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
N22 C28 C29 122.6(5) . .
N22 C28 H28 118.7 . .
C29 C28 H28 118.7 . .
N21 C29 C28 119.4(5) . .
N21 C29 C30 114.7(4) . .
C28 C29 C30 125.9(5) . .
N23 C30 N24 120.5(5) . .
N23 C30 C29 114.0(4) . .
N24 C30 C29 125.2(4) . .
N25 C31 C32 121.8(5) . .
N25 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
N26 C32 C31 122.9(5) . .
N26 C32 H32 118.5 . .
C31 C32 H32 118.5 . .
N26 C33 C34 121.6(6) . .
N26 C33 H33 119.2 . .
C34 C33 H33 119.2 . .
N25 C34 C33 121.5(5) . .
N25 C34 C35 115.4(4) . .
C33 C34 C35 123.1(5) . .
N27 C35 N28 120.4(4) . .
N27 C35 C34 113.5(4) . .
N28 C35 C34 126.0(4) . .
O8 C36 O7 120.2(5) . .
O8 C36 C37 120.2(5) . .
O7 C36 C37 119.5(5) . .
C38 C37 C36 110.3(6) . .
C40' C37 C36 120.9(10) . .
C40' C37 C39' 108.3(8) . .
C36 C37 C39' 115.2(9) . .
C38 C37 C39 111.9(5) . .
C36 C37 C39 111.4(6) . .
C40' C37 C38' 105.2(7) . .
C36 C37 C38' 101.0(10) . .
C39' C37 C38' 104.0(7) . .
C38 C37 C40 108.4(5) . .
C36 C37 C40 107.7(6) . .
C39 C37 C40 106.9(5) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C37 C38' H38D 109.5 . .
C37 C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
C37 C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C37 C39' H39D 109.5 . .
C37 C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C37 C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C37 C40' H40D 109.5 . .
C37 C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C37 C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.350(3) 2_756
Dy1 O2 2.350(3) .
Dy1 O12 2.378(5) .
Dy1 O4 2.422(3) .
Dy1 O4 2.423(3) 2_756
Dy1 O1 2.449(3) 2_756
Dy1 O1 2.449(3) .
Dy1 O3 2.510(3) .
Dy1 O3 2.510(3) 2_756
Dy1 Dy2 3.5866(3) 2_756
Dy1 Dy3 3.9669(3) 2_756
Dy1 H1A 2.5464 .
Dy2 O1 2.326(3) .
Dy2 O2 2.340(3) 2_756
Dy2 O8 2.344(4) .
Dy2 O11 2.356(3) 2_756
Dy2 O5 2.367(3) .
Dy2 O6 2.440(3) .
Dy2 O7 2.446(4) .
Dy2 N7 2.529(4) 2_756
Dy2 O4 2.624(3) 2_756
Dy2 Dy3 3.5567(3) 2_756
Dy3 O9 2.298(3) .
Dy3 O2 2.317(3) .
Dy3 O10 2.330(3) .
Dy3 N4 2.358(4) 2_756
Dy3 O5 2.443(3) 2_756
Dy3 N7 2.451(4) .
Dy3 O3 2.455(3) 2_756
Dy3 N5 2.584(4) .
Dy3 Dy2 3.5568(4) 2_756
Ni1 N3 1.841(4) .
Ni1 N8 1.844(4) .
Ni1 O4 1.856(3) .
Ni1 N1 1.890(4) .
Ni2 O11 1.839(3) 2_756
Ni2 N28 1.840(4) 2_756
Ni2 N15 1.848(4) .
Ni2 N13 1.886(4) .
Ni3 N23 2.016(4) 2_756
Ni3 O1 2.029(3) 2_756
Ni3 N27 2.038(4) .
Ni3 N21 2.119(4) 2_756
Ni3 N25 2.137(4) .
Ni3 O3 2.173(3) .
Ni4 O6 1.829(3) .
Ni4 N11 1.858(4) .
Ni4 N16 1.866(4) .
Ni4 N9 1.878(4) .
Ni5 O10 1.824(3) .
Ni5 N24 1.854(4) .
Ni5 N19 1.859(4) .
Ni5 N17 1.882(4) .
O1 Ni3 2.029(3) 2_756
O1 H1A 0.8501 .
O2 Dy2 2.340(3) 2_756
O2 H2A 0.8502 .
O3 N3 1.409(5) .
O3 Dy3 2.455(3) 2_756
O4 N7 1.450(4) .
O4 Dy2 2.624(3) 2_756
O5 N11 1.356(5) .
O5 Dy3 2.443(3) 2_756
O6 N15 1.386(5) .
O7 C36 1.272(7) .
O8 C36 1.247(6) .
O9 N19 1.359(5) .
O10 N23 1.400(5) .
O11 N27 1.392(5) .
O11 Ni2 1.839(3) 2_756
O11 Dy2 2.356(3) 2_756
O12' O12' 1.38(4) 2_756
N1 C1 1.331(6) .
N1 C4 1.353(6) .
N2 C3 1.340(6) .
N2 C2 1.350(6) .
N3 C5 1.310(6) .
N4 C5 1.336(6) .
N4 Dy3 2.358(4) 2_756
N4 H4A 0.9001 .
N5 C9 1.351(6) .
N5 C7 1.359(6) .
N6 C8 1.344(6) .
N6 C6 1.345(6) .
N7 C10 1.336(6) .
N7 Dy2 2.529(4) 2_756
N8 C10 1.316(6) .
N8 H8A 0.9003 .
N9 C12 1.336(6) .
N9 C14 1.352(6) .
N10 C11 1.324(7) .
N10 C13 1.324(6) .
N11 C15 1.298(6) .
N12 C15 1.337(6) .
N12 H12A 0.9002 .
N12 H12B 0.9000 .
N13 C17 1.336(7) .
N13 C19 1.365(6) .
N14 C16 1.311(8) .
N14 C18 1.354(7) .
N15 C20 1.280(6) .
N16 C20 1.330(6) .
N16 H16A 0.9000 .
N17 C21 1.334(6) .
N17 C24 1.349(6) .
N18 C23 1.316(7) .
N18 C22 1.353(7) .
N19 C25 1.302(6) .
N20 C25 1.352(6) .
N20 H20A 0.9003 .
N20 H20B 0.9009 .
N21 C27 1.329(6) .
N21 C29 1.376(6) .
N21 Ni3 2.119(4) 2_756
N22 C26 1.322(7) .
N22 C28 1.339(7) .
N23 C30 1.295(6) .
N23 Ni3 2.015(4) 2_756
N24 C30 1.348(6) .
N24 H24A 0.9005 .
N25 C31 1.334(6) .
N25 C34 1.347(7) .
N26 C32 1.309(8) .
N26 C33 1.362(7) .
N27 C35 1.316(6) .
N28 C35 1.317(6) .
N28 Ni2 1.839(4) 2_756
N28 H28A 0.9004 .
C1 C2 1.367(7) .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 C4 1.392(6) .
C3 H3 0.9500 .
C4 C5 1.461(7) .
C6 C7 1.381(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.377(7) .
C8 H8 0.9500 .
C9 C10 1.493(6) .
C11 C12 1.371(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.394(6) .
C13 H13 0.9500 .
C14 C15 1.453(7) .
C16 C17 1.377(8) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.366(7) .
C18 H18 0.9500 .
C19 C20 1.497(7) .
C21 C22 1.364(7) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.380(7) .
C23 H23 0.9500 .
C24 C25 1.455(7) .
C26 C27 1.395(7) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.384(7) .
C28 H28 0.9500 .
C29 C30 1.471(7) .
C31 C32 1.373(8) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.370(7) .
C33 H33 0.9500 .
C34 C35 1.482(7) .
C36 C37 1.508(7) .
C37 C38 1.488(8) .
C37 C40' 1.493(9) .
C37 C39' 1.519(9) .
C37 C39 1.518(8) .
C37 C38' 1.578(9) .
C37 C40 1.582(8) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C38' H38D 0.9800 .
C38' H38E 0.9800 .
C38' H38F 0.9800 .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 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
C31 H31 N23 0.95 2.68 3.173(7) 113.2 2_756
C31 H31 O10 0.95 2.49 3.225(7) 134.1 2_756
C23 H23 N10 0.95 2.68 3.553(7) 153.6 1_556
C22 H22 N14 0.95 2.56 3.500(7) 168.1 4_656
C12 H12 N2 0.95 2.68 3.560(7) 155.0 5_756
C7 H7 O9 0.95 2.47 3.073(6) 121.3 .
C3 H3 N6 0.95 2.62 3.089(6) 111.0 6
N20 H20B N10 0.90 2.08 2.966(6) 168.2 1_556
N16 H16A N2 0.90 2.26 3.101(6) 154.5 5_756
N12 H12A N19 0.90 2.66 3.098(6) 111.3 2_756
O2 H2A O12' 0.85 2.55 3.15(2) 128.4 2_756
O1 H1A O12 0.85 2.17 2.827(4) 133.5 .
C31 H31 N23 0.95 2.68 3.173(7) 113.2 2_756
C31 H31 O10 0.95 2.49 3.225(7) 134.1 2_756
C23 H23 N10 0.95 2.68 3.553(7) 153.6 1_556
C22 H22 N14 0.95 2.56 3.500(7) 168.1 4_656
C12 H12 N2 0.95 2.68 3.560(7) 155.0 5_756
C7 H7 O9 0.95 2.47 3.073(6) 121.3 .
C3 H3 N6 0.95 2.62 3.089(6) 111.0 6
N20 H20B N10 0.90 2.08 2.966(6) 168.2 1_556
N16 H16A N2 0.90 2.26 3.101(6) 154.5 5_756
N12 H12A N19 0.90 2.66 3.098(6) 111.3 2_756
O2 H2A O12' 0.85 2.55 3.15(2) 128.4 2_756
O1 H1A O12 0.85 2.17 2.827(4) 133.5 .
O1 H1A O12 0.85 2.17 2.827(4) 133.5 .
O2 H2A O12' 0.85 2.55 3.15(2) 128.4 2_756
N12 H12A N19 0.90 2.66 3.098(6) 111.3 2_756
N16 H16A N2 0.90 2.26 3.101(6) 154.5 5_756
N20 H20B N10 0.90 2.08 2.966(6) 168.2 1_556
C3 H3 N6 0.95 2.62 3.089(6) 111.0 6
C7 H7 O9 0.95 2.47 3.073(6) 121.3 .
C12 H12 N2 0.95 2.68 3.560(7) 155.0 5_756
C22 H22 N14 0.95 2.56 3.500(7) 168.1 4_656
C23 H23 N10 0.95 2.68 3.553(7) 153.6 1_556
C31 H31 O10 0.95 2.49 3.225(7) 134.1 2_756
C31 H31 N23 0.95 2.68 3.173(7) 113.2 2_756
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Ni1 O4 N7 178.1(3) . .
N8 Ni1 O4 N7 1.6(3) . .
N3 Ni1 O4 Dy1 18.8(2) . .
N8 Ni1 O4 Dy1 -157.7(2) . .
N3 Ni1 O4 Dy2 -101.19(19) . 2_756
N8 Ni1 O4 Dy2 82.31(19) . 2_756
N11 Ni4 O6 N15 -178.0(3) . .
N16 Ni4 O6 N15 0.4(3) . .
N11 Ni4 O6 Dy2 14.6(2) . .
N16 Ni4 O6 Dy2 -166.9(2) . .
N24 Ni5 O10 N23 -3.7(3) . .
N19 Ni5 O10 N23 169.1(3) . .
N24 Ni5 O10 Dy3 169.5(2) . .
N19 Ni5 O10 Dy3 -17.7(2) . .
N3 Ni1 N1 C1 163.9(4) . .
N8 Ni1 N1 C1 -19.5(4) . .
N3 Ni1 N1 C4 -9.0(3) . .
N8 Ni1 N1 C4 167.6(3) . .
Ni3 O3 N3 C5 -100.0(4) . .
Dy3 O3 N3 C5 25.2(4) 2_756 .
Dy1 O3 N3 C5 148.7(3) . .
Ni3 O3 N3 Ni1 83.0(3) . .
Dy3 O3 N3 Ni1 -151.8(2) 2_756 .
Dy1 O3 N3 Ni1 -28.3(4) . .
O4 Ni1 N3 C5 -169.8(4) . .
N1 Ni1 N3 C5 14.4(4) . .
O4 Ni1 N3 O3 7.1(3) . .
N1 Ni1 N3 O3 -168.7(4) . .
Ni1 O4 N7 C10 -0.7(4) . .
Dy1 O4 N7 C10 159.9(3) . .
Dy2 O4 N7 C10 -121.1(3) 2_756 .
Ni1 O4 N7 Dy3 -156.72(17) . .
Dy1 O4 N7 Dy3 4.0(4) . .
Dy2 O4 N7 Dy3 83.0(2) 2_756 .
Ni1 O4 N7 Dy2 120.32(18) . 2_756
Dy1 O4 N7 Dy2 -79.01(19) . 2_756
O4 Ni1 N8 C10 -2.1(3) . .
N1 Ni1 N8 C10 174.0(3) . .
N11 Ni4 N9 C12 174.4(5) . .
N16 Ni4 N9 C12 -4.5(5) . .
N11 Ni4 N9 C14 -7.8(3) . .
N16 Ni4 N9 C14 173.3(3) . .
Dy2 O5 N11 C15 140.2(3) . .
Dy3 O5 N11 C15 -96.2(4) 2_756 .
Dy2 O5 N11 Ni4 -30.3(4) . .
Dy3 O5 N11 Ni4 93.3(3) 2_756 .
O6 Ni4 N11 C15 -161.3(4) . .
N9 Ni4 N11 C15 11.9(4) . .
O6 Ni4 N11 O5 9.3(4) . .
N9 Ni4 N11 O5 -177.5(4) . .
N28 Ni2 N13 C17 -2.5(5) 2_756 .
N15 Ni2 N13 C17 178.6(5) . .
N28 Ni2 N13 C19 170.8(4) 2_756 .
N15 Ni2 N13 C19 -8.1(4) . .
Ni4 O6 N15 C20 -0.2(5) . .
Dy2 O6 N15 C20 167.8(3) . .
Ni4 O6 N15 Ni2 -167.7(2) . .
Dy2 O6 N15 Ni2 0.2(5) . .
O11 Ni2 N15 C20 -163.7(4) 2_756 .
N13 Ni2 N15 C20 10.7(4) . .
O11 Ni2 N15 O6 3.2(4) 2_756 .
N13 Ni2 N15 O6 177.5(4) . .
O6 Ni4 N16 C20 -0.6(3) . .
N9 Ni4 N16 C20 -173.9(3) . .
N24 Ni5 N17 C21 -8.7(5) . .
N19 Ni5 N17 C21 178.3(5) . .
N24 Ni5 N17 C24 173.2(4) . .
N19 Ni5 N17 C24 0.2(4) . .
Dy3 O9 N19 C25 -159.1(3) . .
Dy3 O9 N19 Ni5 22.0(5) . .
O10 Ni5 N19 C25 178.2(4) . .
N17 Ni5 N19 C25 1.8(4) . .
O10 Ni5 N19 O9 -3.0(4) . .
N17 Ni5 N19 O9 -179.3(4) . .
Ni5 O10 N23 C30 0.4(5) . .
Dy3 O10 N23 C30 -172.9(3) . .
Ni5 O10 N23 Ni3 -155.8(2) . 2_756
Dy3 O10 N23 Ni3 30.9(5) . 2_756
O10 Ni5 N24 C30 6.0(4) . .
N17 Ni5 N24 C30 -176.9(4) . .
Ni2 O11 N27 C35 -3.2(4) 2_756 .
Dy2 O11 N27 C35 -175.9(3) 2_756 .
Ni2 O11 N27 Ni3 175.6(2) 2_756 .
Dy2 O11 N27 Ni3 2.9(5) 2_756 .
C4 N1 C1 C2 0.3(7) . .
Ni1 N1 C1 C2 -172.3(4) . .
C3 N2 C2 C1 0.7(8) . .
N1 C1 C2 N2 -1.3(8) . .
C2 N2 C3 C4 0.9(7) . .
C1 N1 C4 C3 1.2(7) . .
Ni1 N1 C4 C3 174.9(4) . .
C1 N1 C4 C5 -170.2(4) . .
Ni1 N1 C4 C5 3.5(5) . .
N2 C3 C4 N1 -1.9(7) . .
N2 C3 C4 C5 168.4(5) . .
O3 N3 C5 N4 -7.6(7) . .
Ni1 N3 C5 N4 169.6(4) . .
O3 N3 C5 C4 167.5(4) . .
Ni1 N3 C5 C4 -15.3(5) . .
Dy3 N4 C5 N3 -15.5(6) 2_756 .
Dy3 N4 C5 C4 170.5(4) 2_756 .
N1 C4 C5 N3 6.9(6) . .
C3 C4 C5 N3 -163.9(5) . .
N1 C4 C5 N4 -178.4(5) . .
C3 C4 C5 N4 10.8(8) . .
C8 N6 C6 C7 -0.3(7) . .
C9 N5 C7 C6 -0.9(7) . .
Dy3 N5 C7 C6 177.1(3) . .
N6 C6 C7 N5 0.2(8) . .
C6 N6 C8 C9 1.0(7) . .
C7 N5 C9 C8 1.7(7) . .
Dy3 N5 C9 C8 -176.4(3) . .
C7 N5 C9 C10 -177.8(4) . .
Dy3 N5 C9 C10 4.1(5) . .
N6 C8 C9 N5 -1.9(7) . .
N6 C8 C9 C10 177.6(4) . .
Ni1 N8 C10 N7 2.3(6) . .
Ni1 N8 C10 C9 -174.7(3) . .
O4 N7 C10 N8 -1.0(6) . .
Dy3 N7 C10 N8 154.9(3) . .
Dy2 N7 C10 N8 -88.0(5) 2_756 .
O4 N7 C10 C9 176.3(3) . .
Dy3 N7 C10 C9 -27.8(5) . .
Dy2 N7 C10 C9 89.3(4) 2_756 .
N5 C9 C10 N8 -168.8(4) . .
C8 C9 C10 N8 11.7(7) . .
N5 C9 C10 N7 14.0(6) . .
C8 C9 C10 N7 -165.5(4) . .
C13 N10 C11 C12 -0.6(8) . .
C14 N9 C12 C11 0.7(7) . .
Ni4 N9 C12 C11 178.4(4) . .
N10 C11 C12 N9 -0.2(8) . .
C11 N10 C13 C14 0.7(8) . .
C12 N9 C14 C13 -0.5(7) . .
Ni4 N9 C14 C13 -178.6(4) . .
C12 N9 C14 C15 -178.8(4) . .
Ni4 N9 C14 C15 3.1(5) . .
N10 C13 C14 N9 -0.2(8) . .
N10 C13 C14 C15 177.8(5) . .
O5 N11 C15 N12 -4.1(7) . .
Ni4 N11 C15 N12 167.3(4) . .
O5 N11 C15 C14 175.8(4) . .
Ni4 N11 C15 C14 -12.8(5) . .
N9 C14 C15 N11 6.1(6) . .
C13 C14 C15 N11 -172.1(5) . .
N9 C14 C15 N12 -174.0(4) . .
C13 C14 C15 N12 7.8(8) . .
C18 N14 C16 C17 -1.2(10) . .
C19 N13 C17 C16 -3.2(8) . .
Ni2 N13 C17 C16 170.0(5) . .
N14 C16 C17 N13 3.4(11) . .
C16 N14 C18 C19 -0.9(9) . .
C17 N13 C19 C18 1.4(8) . .
Ni2 N13 C19 C18 -172.8(4) . .
C17 N13 C19 C20 179.2(5) . .
Ni2 N13 C19 C20 5.1(5) . .
N14 C18 C19 N13 0.8(8) . .
N14 C18 C19 C20 -176.7(5) . .
O6 N15 C20 N16 -0.4(6) . .
Ni2 N15 C20 N16 167.9(3) . .
O6 N15 C20 C19 -178.5(4) . .
Ni2 N15 C20 C19 -10.1(5) . .
Ni4 N16 C20 N15 0.7(6) . .
Ni4 N16 C20 C19 178.4(4) . .
N13 C19 C20 N15 2.9(6) . .
C18 C19 C20 N15 -179.4(5) . .
N13 C19 C20 N16 -175.0(4) . .
C18 C19 C20 N16 2.7(8) . .
C24 N17 C21 C22 0.8(8) . .
Ni5 N17 C21 C22 -177.3(4) . .
C23 N18 C22 C21 -1.2(9) . .
N17 C21 C22 N18 0.3(9) . .
C22 N18 C23 C24 1.1(9) . .
C21 N17 C24 C23 -0.8(7) . .
Ni5 N17 C24 C23 177.6(4) . .
C21 N17 C24 C25 179.7(5) . .
Ni5 N17 C24 C25 -1.9(5) . .
N18 C23 C24 N17 -0.1(9) . .
N18 C23 C24 C25 179.2(5) . .
O9 N19 C25 N20 1.2(7) . .
Ni5 N19 C25 N20 -179.9(4) . .
O9 N19 C25 C24 177.8(4) . .
Ni5 N19 C25 C24 -3.2(6) . .
N17 C24 C25 N19 3.3(6) . .
C23 C24 C25 N19 -176.1(5) . .
N17 C24 C25 N20 180.0(5) . .
C23 C24 C25 N20 0.6(9) . .
C28 N22 C26 C27 -0.8(9) . .
C29 N21 C27 C26 0.6(7) . .
Ni3 N21 C27 C26 -175.3(4) 2_756 .
N22 C26 C27 N21 -0.5(9) . .
C26 N22 C28 C29 1.9(9) . .
C27 N21 C29 C28 0.4(8) . .
Ni3 N21 C29 C28 176.9(4) 2_756 .
C27 N21 C29 C30 178.9(4) . .
Ni3 N21 C29 C30 -4.6(6) 2_756 .
N22 C28 C29 N21 -1.8(9) . .
N22 C28 C29 C30 180.0(5) . .
O10 N23 C30 N24 5.1(7) . .
Ni3 N23 C30 N24 162.6(4) 2_756 .
O10 N23 C30 C29 -168.7(4) . .
Ni3 N23 C30 C29 -11.2(6) 2_756 .
Ni5 N24 C30 N23 -8.0(6) . .
Ni5 N24 C30 C29 165.1(4) . .
N21 C29 C30 N23 10.1(7) . .
C28 C29 C30 N23 -171.6(5) . .
N21 C29 C30 N24 -163.4(5) . .
C28 C29 C30 N24 15.0(9) . .
C34 N25 C31 C32 1.9(8) . .
Ni3 N25 C31 C32 -175.8(4) . .
C33 N26 C32 C31 0.3(9) . .
N25 C31 C32 N26 -1.4(9) . .
C32 N26 C33 C34 0.2(8) . .
C31 N25 C34 C33 -1.4(7) . .
Ni3 N25 C34 C33 176.6(4) . .
C31 N25 C34 C35 -178.9(4) . .
Ni3 N25 C34 C35 -0.9(5) . .
N26 C33 C34 N25 0.4(8) . .
N26 C33 C34 C35 177.7(5) . .
O11 N27 C35 N28 1.5(6) . .
Ni3 N27 C35 N28 -177.4(3) . .
O11 N27 C35 C34 178.3(4) . .
Ni3 N27 C35 C34 -0.6(5) . .
Ni2 N28 C35 N27 1.0(6) 2_756 .
Ni2 N28 C35 C34 -175.4(4) 2_756 .
N25 C34 C35 N27 1.0(6) . .
C33 C34 C35 N27 -176.5(5) . .
N25 C34 C35 N28 177.6(5) . .
C33 C34 C35 N28 0.1(8) . .
Dy2 O8 C36 O7 -12.9(5) . .
Dy2 O8 C36 C37 165.8(4) . .
Dy2 O7 C36 O8 12.3(5) . .
Dy2 O7 C36 C37 -166.4(4) . .
O8 C36 C37 C38 -107.1(6) . .
O7 C36 C37 C38 71.5(7) . .
O8 C36 C37 C40' -172.0(9) . .
O7 C36 C37 C40' 6.6(10) . .
O8 C36 C37 C39' 54.7(9) . .
O7 C36 C37 C39' -126.7(8) . .
O8 C36 C37 C39 17.8(7) . .
O7 C36 C37 C39 -163.6(5) . .
O8 C36 C37 C38' -56.7(8) . .
O7 C36 C37 C38' 122.0(8) . .
O8 C36 C37 C40 134.8(6) . .
O7 C36 C37 C40 -46.6(7) . .
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 -0.073 0.204 0.211 5864.9 1628.6
