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#$Date: 2025-07-06 20:07:53 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718028.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_7718028
loop_
_publ_author_name
'Tziotzi, Thomais G.'
'Agapaki, Eleftheria'
'Charkiolakis, Emmanouil K.'
'Gracia, David'
'Ubach I Cervera, Marc'
'Dalgarno, Scott J.'
'Evangelisti, Marco'
'Brechin, Euan K.'
'Milios, Constantinos J.'
_publ_section_title
;
 Dodecanuclear [NiII8Ln₄] clusters and rings of corner-sharing
 {NiII2Ln₂} cubanes (Ln = Dy, Gd, Y); magnetic and
 magnetothermal properties.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4664
_journal_page_last               4671
_journal_paper_doi               10.1039/d5dt00175g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C80 H100 Dy4 N8 Ni8 O36, 6[H2O]'
_chemical_formula_sum            'C80 H112 Dy4 N8 Ni8 O42'
_chemical_formula_weight         2977.45
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-13 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.165(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9513(16)
_cell_length_b                   19.9583(16)
_cell_length_c                   25.322(2)
_cell_measurement_reflns_used    9041
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.62
_cell_volume                     10388.1(14)
_computing_cell_refinement       'SAINT Bruker-AXS, Madison WI'
_computing_data_collection       'Bruker APEX2 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT Bruker-AXS, Madison WI'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            126728
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.334
_diffrn_reflns_theta_min         2.311
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.338
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1262 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.8513.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_description       Needle
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12917
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0502P)²+62.0498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9989
_reflns_number_total             12917
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00175g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7718028--7718030.cif.'
_cod_database_code               7718028
_shelx_shelxl_version_number     2014/7
_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_max   0.846
_shelx_estimated_absorpt_t_min   0.493
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C29-C28 = C29-C28A
 1.54 with sigma of 0.02
 N3-C28 = N3-C28A
 1.45 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N3, C29, C28, C28A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: H29A(0.65) H29B(0.65) H29C(0.35) H29D(0.35) C28(0.65) H28A(0.65)
 H28B(0.65) C28A(0.35) H28C(0.35) H28D(0.35)
5.a Rotating group:
 O8(H8A,H8B), O13(H13A,H13B)
5.b Ternary CH refined with riding coordinates:
 O3(H3), O9(H9), O12(H12), O14(H14)
5.c Secondary CH2 refined with riding coordinates:
 C8(H8C,H8D), C9(H9A,H9B), C19(H19A,H19B), C20(H20A,H20B), C29(H29A,H29B),
 C29(H29C,H29D), C37(H37A,H37B), C38(H38A,H38B), C28(H28A,H28B), C28A(H28C,H28D)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C7(H7), C13(H13), C14(H14A), C15(H15),
 C16(H16), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C31(H31),
  C32(H32), C33(H33), C34(H34), C36(H36)
5.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C40(H40A,H40B,H40C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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 0.59170(2) 0.51589(2) 0.78176(2) 0.03502(7) Uani 1 1 d . . . . .
Dy2 Dy 0.59311(2) 0.32080(2) 0.77104(2) 0.03272(7) Uani 1 1 d . . . . .
Ni1 Ni 0.52898(4) 0.62828(3) 0.69813(3) 0.04522(17) Uani 1 1 d . . . . .
Ni2 Ni 0.71487(3) 0.43260(3) 0.75074(3) 0.04264(16) Uani 1 1 d . . . . .
Ni3 Ni 0.68388(3) 0.40129(4) 0.86477(3) 0.04417(17) Uani 1 1 d . . . . .
Ni4 Ni 0.50062(3) 0.20515(3) 0.68771(3) 0.04130(16) Uani 1 1 d . . . . .
O1 O 0.4982(2) 0.6346(2) 0.61869(16) 0.0550(10) Uani 1 1 d . . . . .
O2 O 0.56089(19) 0.62964(17) 0.78035(15) 0.0445(9) Uani 1 1 d . . . . .
O3 O 0.51359(17) 0.52695(17) 0.70152(14) 0.0382(8) Uani 1 1 d . . . . .
H3 H 0.5227 0.5007 0.6702 0.057 Uiso 1 1 calc R U . . .
O4 O 0.6362(2) 0.5774(2) 0.71623(19) 0.0614(12) Uani 1 1 d . . . . .
O5 O 0.7139(2) 0.5144(2) 0.6958(2) 0.0694(13) Uani 1 1 d . . . . .
O6 O 0.7396(2) 0.3756(2) 0.69282(17) 0.0530(10) Uani 1 1 d . . . . .
O7 O 0.69862(17) 0.48545(18) 0.81779(16) 0.0449(9) Uani 1 1 d . . . . .
O8 O 0.61504(19) 0.5584(2) 0.87368(15) 0.0480(9) Uani 1 1 d . . . . .
H8A H 0.6248 0.5250 0.8960 0.072 Uiso 1 1 d R U . . .
H8B H 0.5797 0.5753 0.8815 0.072 Uiso 1 1 d R U . . .
O9 O 0.61510(17) 0.42171(16) 0.72966(14) 0.0365(7) Uani 1 1 d . . . . .
H9 H 0.5968 0.4246 0.6902 0.055 Uiso 1 1 calc R U . . .
O10 O 0.67512(19) 0.4513(2) 0.93098(15) 0.0511(10) Uani 1 1 d . . . . .
O11 O 0.70357(16) 0.35069(17) 0.79917(15) 0.0403(8) Uani 1 1 d . . . . .
O12 O 0.58942(16) 0.41659(16) 0.82695(14) 0.0348(7) Uani 1 1 d . . . . .
H12 H 0.5566 0.4142 0.8508 0.052 Uiso 1 1 calc R U . . .
O13 O 0.65317(19) 0.27533(19) 0.70733(16) 0.0488(9) Uani 1 1 d . . . . .
H13A H 0.6262 0.2622 0.6781 0.073 Uiso 1 1 d R U . . .
H13B H 0.6762 0.3072 0.6958 0.073 Uiso 1 1 d R U . . .
O14 O 0.50787(16) 0.30782(16) 0.69924(14) 0.0348(7) Uani 1 1 d . . . . .
H14 H 0.5117 0.3343 0.6665 0.052 Uiso 1 1 calc R U . . .
O15 O 0.5717(2) 0.1913(2) 0.64679(16) 0.0514(10) Uani 1 1 d . . . . .
O16 O 0.43248(17) 0.20678(16) 0.73639(15) 0.0409(8) Uani 1 1 d . . . . .
O17 O 0.4364(2) 0.2220(2) 0.61148(17) 0.0595(11) Uani 1 1 d . . . . .
O18 O 0.36837(19) 0.2956(2) 0.63524(16) 0.0534(10) Uani 1 1 d . . . . .
N1 N 0.5596(3) 0.7221(2) 0.7030(2) 0.0535(12) Uani 1 1 d . . . . .
N2 N 0.8074(2) 0.4574(3) 0.7804(2) 0.0544(13) Uani 1 1 d . . . . .
N3 N 0.7692(3) 0.3641(3) 0.9003(2) 0.0667(15) Uani 1 1 d D U . . .
N4 N 0.4720(2) 0.1094(2) 0.6768(2) 0.0483(11) Uani 1 1 d . . . . .
C1 C 0.5012(3) 0.6889(3) 0.5888(3) 0.0545(15) Uani 1 1 d . . . . .
C2 C 0.4742(4) 0.6846(4) 0.5335(3) 0.073(2) Uani 1 1 d . . . . .
H2 H 0.4547 0.6439 0.5192 0.088 Uiso 1 1 calc R U . . .
C3 C 0.4755(5) 0.7387(5) 0.4997(3) 0.090(3) Uani 1 1 d . . . . .
H3A H 0.4563 0.7348 0.4626 0.108 Uiso 1 1 calc R U . . .
C4 C 0.5045(4) 0.7983(4) 0.5191(3) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.5057 0.8350 0.4955 0.095 Uiso 1 1 calc R U . . .
C5 C 0.5313(3) 0.8041(4) 0.5723(3) 0.0657(18) Uani 1 1 d . . . . .
H5 H 0.5514 0.8450 0.5855 0.079 Uiso 1 1 calc R U . . .
C6 C 0.5297(3) 0.7497(3) 0.6085(3) 0.0553(15) Uani 1 1 d . . . . .
C7 C 0.5572(3) 0.7629(3) 0.6641(3) 0.0565(16) Uani 1 1 d . . . . .
H7 H 0.5754 0.8061 0.6725 0.068 Uiso 1 1 calc R U . . .
C8 C 0.5861(4) 0.7438(3) 0.7591(3) 0.0647(18) Uani 1 1 d . . . . .
H8C H 0.5524 0.7688 0.7735 0.078 Uiso 1 1 calc R U . . .
H8D H 0.6238 0.7739 0.7596 0.078 Uiso 1 1 calc R U . . .
C9 C 0.6070(3) 0.6826(3) 0.7935(3) 0.0548(15) Uani 1 1 d . . . . .
H9A H 0.6501 0.6674 0.7878 0.066 Uiso 1 1 calc R U . . .
H9B H 0.6110 0.6945 0.8320 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6773(3) 0.5662(3) 0.6890(3) 0.0493(13) Uani 1 1 d . . . . .
C11 C 0.6886(4) 0.6148(4) 0.6467(3) 0.084(2) Uani 1 1 d . . . . .
H11A H 0.6475 0.6366 0.6308 0.126 Uiso 1 1 calc R U . . .
H11B H 0.7057 0.5909 0.6187 0.126 Uiso 1 1 calc R U . . .
H11C H 0.7201 0.6488 0.6631 0.126 Uiso 1 1 calc R U . . .
C12 C 0.7978(3) 0.3755(3) 0.6791(3) 0.0531(15) Uani 1 1 d . . . . .
C13 C 0.8061(4) 0.3399(4) 0.6345(3) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.7708 0.3145 0.6152 0.088 Uiso 1 1 calc R U . . .
C14 C 0.8650(5) 0.3401(5) 0.6168(4) 0.086(3) Uani 1 1 d . . . . .
H14A H 0.8692 0.3154 0.5856 0.103 Uiso 1 1 calc R U . . .
C15 C 0.9172(4) 0.3758(4) 0.6441(4) 0.086(3) Uani 1 1 d . . . . .
H15 H 0.9570 0.3767 0.6314 0.103 Uiso 1 1 calc R U . . .
C16 C 0.9113(4) 0.4096(3) 0.6889(4) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.9481 0.4330 0.7081 0.089 Uiso 1 1 calc R U . . .
C17 C 0.8534(3) 0.4119(3) 0.7086(3) 0.0575(17) Uani 1 1 d . . . . .
C18 C 0.8547(3) 0.4484(3) 0.7569(3) 0.0572(16) Uani 1 1 d . . . . .
H18 H 0.8951 0.4680 0.7731 0.069 Uiso 1 1 calc R U . . .
C19 C 0.8161(3) 0.4952(4) 0.8307(3) 0.0664(18) Uani 1 1 d . . . . .
H19A H 0.8516 0.5283 0.8322 0.080 Uiso 1 1 calc R U . . .
H19B H 0.8277 0.4644 0.8618 0.080 Uiso 1 1 calc R U . . .
C20 C 0.7516(3) 0.5314(3) 0.8330(3) 0.0641(18) Uani 1 1 d . . . . .
H20A H 0.7523 0.5482 0.8699 0.077 Uiso 1 1 calc R U . . .
H20B H 0.7460 0.5702 0.8082 0.077 Uiso 1 1 calc R U . . .
C21 C 0.7205(3) 0.4578(3) 0.9747(2) 0.0519(14) Uani 1 1 d . . . . .
C22 C 0.7101(4) 0.5045(4) 1.0131(3) 0.074(2) Uani 1 1 d . . . . .
H22 H 0.6719 0.5312 1.0064 0.089 Uiso 1 1 calc R U . . .
C23 C 0.7546(5) 0.5124(5) 1.0608(3) 0.095(3) Uani 1 1 d . . . . .
H23 H 0.7461 0.5441 1.0865 0.113 Uiso 1 1 calc R U . . .
C24 C 0.8099(4) 0.4760(5) 1.0713(3) 0.095(3) Uani 1 1 d . . . . .
H24 H 0.8401 0.4822 1.1042 0.114 Uiso 1 1 calc R U . . .
C25 C 0.8223(4) 0.4299(5) 1.0345(3) 0.078(2) Uani 1 1 d . . . . .
H25 H 0.8609 0.4038 1.0424 0.093 Uiso 1 1 calc R U . . .
C26 C 0.7789(3) 0.4205(3) 0.9851(2) 0.0537(15) Uani 1 1 d . . . . .
C27 C 0.7984(3) 0.3745(4) 0.9480(3) 0.0652(18) Uani 1 1 d . . . . .
H27 H 0.8369 0.3494 0.9603 0.078 Uiso 1 1 calc R U . . .
C29 C 0.7544(3) 0.3040(3) 0.8150(3) 0.0545(14) Uani 1 1 d D U . . .
H29A H 0.7762 0.2952 0.7843 0.065 Uiso 0.65 1 calc R U P A 1
H29B H 0.7360 0.2612 0.8249 0.065 Uiso 0.65 1 calc R U P A 1
H29C H 0.7917 0.3174 0.7986 0.065 Uiso 0.35 1 calc R U P B 2
H29D H 0.7394 0.2596 0.8001 0.065 Uiso 0.35 1 calc R U P B 2
C30 C 0.5759(3) 0.1406(3) 0.6141(2) 0.0490(14) Uani 1 1 d . . . . .
C31 C 0.6242(3) 0.1429(4) 0.5827(3) 0.0617(17) Uani 1 1 d . . . . .
H31 H 0.6535 0.1797 0.5865 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6300(4) 0.0923(4) 0.5461(3) 0.077(2) Uani 1 1 d . . . . .
H32 H 0.6631 0.0947 0.5253 0.092 Uiso 1 1 calc R U . . .
C33 C 0.5875(4) 0.0384(5) 0.5400(3) 0.081(2) Uani 1 1 d . . . . .
H33 H 0.5913 0.0042 0.5147 0.097 Uiso 1 1 calc R U . . .
C34 C 0.5401(4) 0.0344(4) 0.5702(3) 0.0665(19) Uani 1 1 d . . . . .
H34 H 0.5111 -0.0027 0.5652 0.080 Uiso 1 1 calc R U . . .
C35 C 0.5332(3) 0.0838(3) 0.6084(2) 0.0525(15) Uani 1 1 d . . . . .
C36 C 0.4847(3) 0.0715(3) 0.6399(3) 0.0533(15) Uani 1 1 d . . . . .
H36 H 0.4598 0.0317 0.6326 0.064 Uiso 1 1 calc R U . . .
C37 C 0.4215(3) 0.0916(3) 0.7075(3) 0.0566(16) Uani 1 1 d . . . . .
H37A H 0.4417 0.0694 0.7416 0.068 Uiso 1 1 calc R U . . .
H37B H 0.3902 0.0599 0.6863 0.068 Uiso 1 1 calc R U . . .
C38 C 0.3864(3) 0.1541(3) 0.7193(3) 0.0514(14) Uani 1 1 d . . . . .
H38A H 0.3553 0.1683 0.6867 0.062 Uiso 1 1 calc R U . . .
H38B H 0.3615 0.1447 0.7480 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3896(3) 0.2633(3) 0.6004(2) 0.0456(13) Uani 1 1 d . . . . .
C40 C 0.3582(4) 0.2712(4) 0.5431(3) 0.078(2) Uani 1 1 d . . . . .
H40A H 0.3822 0.2452 0.5205 0.117 Uiso 1 1 calc R U . . .
H40B H 0.3583 0.3186 0.5331 0.117 Uiso 1 1 calc R U . . .
H40C H 0.3132 0.2550 0.5377 0.117 Uiso 1 1 calc R U . . .
C28 C 0.8032(5) 0.3297(5) 0.8619(4) 0.058(2) Uani 0.65 1 d D U P C 1
H28A H 0.8292 0.2919 0.8802 0.070 Uiso 0.65 1 calc R U P C 1
H28B H 0.8333 0.3614 0.8491 0.070 Uiso 0.65 1 calc R U P C 1
C28A C 0.7783(11) 0.2967(9) 0.8762(6) 0.069(5) Uani 0.35 1 d D U P C 2
H28C H 0.7526 0.2622 0.8909 0.082 Uiso 0.35 1 calc R U P C 2
H28D H 0.8247 0.2835 0.8844 0.082 Uiso 0.35 1 calc R U P C 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'
Dy Dy -0.1892 4.4098 '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'
Ni Ni 0.3393 1.1124 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 0.00 0.00 0.0210
-1.00 -1.00 0.00 0.0020
1.00 -1.00 -1.00 0.0110
-1.00 1.00 0.00 0.0310
0.00 0.00 1.00 0.0080
-2.00 0.00 -1.00 0.0320
1.00 1.00 1.00 0.0050
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Dy1 O3 75.81(12) . . ?
O2 Dy1 O4 68.78(14) . . ?
O2 Dy1 O8 71.51(13) . . ?
O2 Dy1 O9 146.07(12) . . ?
O3 Dy1 O2 69.30(13) 2_656 . ?
O3 Dy1 O3 68.00(14) 2_656 . ?
O3 Dy1 O4 125.84(15) 2_656 . ?
O3 Dy1 O4 69.71(15) . . ?
O3 Dy1 O8 140.13(13) . . ?
O3 Dy1 O8 79.38(13) 2_656 . ?
O3 Dy1 O9 118.29(12) 2_656 . ?
O3 Dy1 O9 77.38(12) . . ?
O4 Dy1 O8 116.80(14) . . ?
O4 Dy1 O9 82.65(13) . . ?
O7 Dy1 O2 119.77(13) . . ?
O7 Dy1 O3 144.64(13) . . ?
O7 Dy1 O3 145.47(13) . 2_656 ?
O7 Dy1 O4 86.06(16) . . ?
O7 Dy1 O8 73.56(13) . . ?
O7 Dy1 O9 74.21(12) . . ?
O9 Dy1 O8 140.63(13) . . ?
O12 Dy1 O2 143.82(12) . . ?
O12 Dy1 O3 115.62(12) . . ?
O12 Dy1 O3 83.08(12) . 2_656 ?
O12 Dy1 O4 146.89(14) . . ?
O12 Dy1 O7 71.98(13) . . ?
O12 Dy1 O8 81.03(12) . . ?
O12 Dy1 O9 67.90(12) . . ?
O9 Dy2 O11 69.74(12) . . ?
O9 Dy2 O12 67.11(12) . . ?
O9 Dy2 O13 81.47(12) . . ?
O9 Dy2 O14 119.55(11) . 2_656 ?
O9 Dy2 O18 124.03(14) . 2_656 ?
O11 Dy2 O12 76.20(12) . . ?
O11 Dy2 O13 71.86(13) . . ?
O11 Dy2 O14 143.78(12) . 2_656 ?
O11 Dy2 O18 68.51(13) . 2_656 ?
O12 Dy2 O13 141.25(13) . . ?
O12 Dy2 O14 76.60(11) . 2_656 ?
O12 Dy2 O18 68.03(13) . 2_656 ?
O14 Dy2 O9 86.19(12) . . ?
O14 Dy2 O11 146.20(12) . . ?
O14 Dy2 O12 116.66(11) . . ?
O14 Dy2 O13 81.64(13) . . ?
O14 Dy2 O13 141.13(12) 2_656 . ?
O14 Dy2 O14 68.81(14) . 2_656 ?
O14 Dy2 O16 72.31(12) . 2_656 ?
O14 Dy2 O18 79.36(13) 2_656 2_656 ?
O14 Dy2 O18 144.64(13) . 2_656 ?
O16 Dy2 O9 149.08(12) 2_656 . ?
O16 Dy2 O11 117.80(12) 2_656 . ?
O16 Dy2 O12 142.53(12) 2_656 . ?
O16 Dy2 O13 73.78(13) 2_656 . ?
O16 Dy2 O14 73.55(12) 2_656 2_656 ?
O16 Dy2 O18 84.50(14) 2_656 2_656 ?
O18 Dy2 O13 117.59(14) 2_656 . ?
O1 Ni1 Dy1 94.94(12) . 2_656 ?
O1 Ni1 O2 97.63(17) . 2_656 ?
O1 Ni1 O2 175.62(15) . . ?
O1 Ni1 O3 94.69(15) . . ?
O2 Ni1 Dy1 87.91(10) . 2_656 ?
O2 Ni1 Dy1 40.93(10) 2_656 2_656 ?
O2 Ni1 O2 82.35(16) 2_656 . ?
O3 Ni1 Dy1 40.23(10) . 2_656 ?
O3 Ni1 O2 89.64(14) . . ?
O3 Ni1 O2 80.96(14) . 2_656 ?
N1 Ni1 Dy1 146.67(16) . 2_656 ?
N1 Ni1 O1 92.34(19) . . ?
N1 Ni1 O2 105.86(18) . 2_656 ?
N1 Ni1 O2 83.47(18) . . ?
N1 Ni1 O3 169.49(19) . . ?
O6 Ni2 O5 85.92(18) . . ?
O6 Ni2 O7 172.57(16) . . ?
O6 Ni2 O9 98.26(16) . . ?
O6 Ni2 O11 93.44(15) . . ?
O7 Ni2 O5 99.27(17) . . ?
O7 Ni2 O11 82.09(15) . . ?
O9 Ni2 O5 91.73(17) . . ?
O9 Ni2 O7 86.96(14) . . ?
O9 Ni2 O11 81.08(13) . . ?
O11 Ni2 O5 172.63(17) . . ?
N2 Ni2 O5 86.7(2) . . ?
N2 Ni2 O6 92.7(2) . . ?
N2 Ni2 O7 82.40(19) . . ?
N2 Ni2 O9 168.84(19) . . ?
N2 Ni2 O11 100.67(18) . . ?
O7 Ni3 O18 145.30(14) . 2_656 ?
O10 Ni3 O7 97.05(16) . . ?
O10 Ni3 O11 173.83(16) . . ?
O10 Ni3 O12 94.63(15) . . ?
O10 Ni3 O18 109.12(16) . 2_656 ?
O11 Ni3 O7 82.04(15) . . ?
O11 Ni3 O18 74.23(15) . 2_656 ?
O12 Ni3 O7 81.47(13) . . ?
O12 Ni3 O11 91.28(13) . . ?
O12 Ni3 O18 74.26(13) . 2_656 ?
N3 Ni3 O7 109.6(2) . . ?
N3 Ni3 O10 91.6(2) . . ?
N3 Ni3 O11 83.04(19) . . ?
N3 Ni3 O12 166.6(2) . . ?
N3 Ni3 O18 92.4(2) . 2_656 ?
O14 Ni4 Dy2 45.66(9) . 2_656 ?
O14 Ni4 O16 80.89(13) . 2_656 ?
O14 Ni4 O17 89.32(15) . . ?
O15 Ni4 Dy2 143.72(12) . 2_656 ?
O15 Ni4 O14 99.73(15) . . ?
O15 Ni4 O16 92.49(16) . 2_656 ?
O15 Ni4 O16 171.37(16) . . ?
O15 Ni4 O17 87.47(17) . . ?
O15 Ni4 N4 91.70(19) . . ?
O16 Ni4 Dy2 44.06(9) . 2_656 ?
O16 Ni4 Dy2 91.79(9) 2_656 2_656 ?
O16 Ni4 O14 86.59(13) . . ?
O16 Ni4 O16 82.65(15) . 2_656 ?
O16 Ni4 O17 170.06(15) 2_656 . ?
O16 Ni4 O17 98.55(16) . . ?
O17 Ni4 Dy2 82.47(12) . 2_656 ?
N4 Ni4 Dy2 121.69(15) . 2_656 ?
N4 Ni4 O14 166.86(17) . . ?
N4 Ni4 O16 82.75(18) . . ?
N4 Ni4 O16 105.24(16) . 2_656 ?
N4 Ni4 O17 84.70(18) . . ?
C1 O1 Ni1 125.7(4) . . ?
Ni1 O2 Dy1 92.12(13) . . ?
Ni1 O2 Dy1 104.18(15) 2_656 . ?
Ni1 O2 Ni1 97.63(16) 2_656 . ?
C9 O2 Dy1 122.6(4) . . ?
C9 O2 Ni1 124.0(4) . 2_656 ?
C9 O2 Ni1 108.6(3) . . ?
Dy1 O3 Dy1 110.91(14) 2_656 . ?
Dy1 O3 H3 115.3 . . ?
Dy1 O3 H3 115.3 2_656 . ?
Ni1 O3 Dy1 92.27(13) . . ?
Ni1 O3 Dy1 105.20(15) . 2_656 ?
Ni1 O3 H3 115.3 . . ?
C10 O4 Dy1 135.1(4) . . ?
C10 O5 Ni2 129.3(4) . . ?
C12 O6 Ni2 124.9(4) . . ?
Ni2 O7 Dy1 96.28(14) . . ?
Ni2 O7 Ni3 96.95(15) . . ?
Ni3 O7 Dy1 101.15(14) . . ?
C20 O7 Dy1 125.0(4) . . ?
C20 O7 Ni2 107.6(4) . . ?
C20 O7 Ni3 123.1(4) . . ?
Dy1 O8 H8A 109.4 . . ?
Dy1 O8 H8B 109.3 . . ?
H8A O8 H8B 104.5 . . ?
Dy1 O9 H9 115.1 . . ?
Dy2 O9 Dy1 110.27(14) . . ?
Dy2 O9 H9 115.1 . . ?
Ni2 O9 Dy1 94.57(13) . . ?
Ni2 O9 Dy2 104.49(14) . . ?
Ni2 O9 H9 115.1 . . ?
C21 O10 Ni3 126.0(4) . . ?
Ni2 O11 Dy2 103.71(14) . . ?
Ni3 O11 Dy2 91.70(13) . . ?
Ni3 O11 Ni2 98.85(15) . . ?
C29 O11 Dy2 124.0(3) . . ?
C29 O11 Ni2 121.3(4) . . ?
C29 O11 Ni3 110.7(3) . . ?
Dy1 O12 Dy2 112.93(14) . . ?
Dy1 O12 H12 115.2 . . ?
Dy2 O12 H12 115.2 . . ?
Ni3 O12 Dy1 104.51(14) . . ?
Ni3 O12 Dy2 91.06(12) . . ?
Ni3 O12 H12 115.2 . . ?
Dy2 O13 H13A 110.0 . . ?
Dy2 O13 H13B 109.9 . . ?
H13A O13 H13B 103.9 . . ?
Dy2 O14 Dy2 109.70(14) . 2_656 ?
Dy2 O14 H14 114.9 . . ?
Dy2 O14 H14 114.9 2_656 . ?
Ni4 O14 Dy2 96.09(13) . 2_656 ?
Ni4 O14 Dy2 104.30(14) . . ?
Ni4 O14 H14 114.9 . . ?
C30 O15 Ni4 125.4(4) . . ?
Ni4 O16 Dy2 100.75(13) 2_656 2_656 ?
Ni4 O16 Dy2 98.17(14) . 2_656 ?
Ni4 O16 Ni4 97.32(15) . 2_656 ?
C38 O16 Dy2 123.9(3) . 2_656 ?
C38 O16 Ni4 122.8(3) . 2_656 ?
C38 O16 Ni4 108.2(3) . . ?
C39 O17 Ni4 128.3(4) . . ?
Ni3 O18 Dy2 83.19(13) 2_656 2_656 ?
C39 O18 Dy2 135.2(4) . 2_656 ?
C39 O18 Ni3 133.6(4) . 2_656 ?
C7 N1 Ni1 126.5(5) . . ?
C7 N1 C8 120.4(5) . . ?
C8 N1 Ni1 113.2(4) . . ?
C18 N2 Ni2 125.4(5) . . ?
C18 N2 C19 120.4(5) . . ?
C19 N2 Ni2 113.8(4) . . ?
C27 N3 Ni3 127.0(5) . . ?
C27 N3 C28 119.8(6) . . ?
C27 N3 C28A 117.3(8) . . ?
C28 N3 Ni3 112.5(5) . . ?
C28A N3 Ni3 108.9(8) . . ?
C36 N4 Ni4 124.6(5) . . ?
C36 N4 C37 121.3(5) . . ?
C37 N4 Ni4 112.6(3) . . ?
O1 C1 C2 117.5(6) . . ?
O1 C1 C6 124.5(6) . . ?
C6 C1 C2 118.0(6) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(8) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3A 119.6 . . ?
C2 C3 C4 120.8(8) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(7) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(7) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 119.4(7) . . ?
C1 C6 C7 124.7(6) . . ?
C5 C6 C7 115.9(6) . . ?
N1 C7 C6 126.2(6) . . ?
N1 C7 H7 116.9 . . ?
C6 C7 H7 116.9 . . ?
N1 C8 H8C 109.9 . . ?
N1 C8 H8D 109.9 . . ?
N1 C8 C9 109.1(5) . . ?
H8C C8 H8D 108.3 . . ?
C9 C8 H8C 109.9 . . ?
C9 C8 H8D 109.9 . . ?
O2 C9 C8 110.8(5) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O4 C10 O5 122.8(6) . . ?
O4 C10 C11 120.8(6) . . ?
O5 C10 C11 116.5(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O6 C12 C13 118.9(7) . . ?
O6 C12 C17 123.4(6) . . ?
C13 C12 C17 117.8(6) . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.5(9) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 C13 120.7(8) . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.3(8) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 123.0(9) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C12 117.7(7) . . ?
C16 C17 C18 116.7(7) . . ?
C18 C17 C12 125.5(5) . . ?
N2 C18 C17 126.3(6) . . ?
N2 C18 H18 116.8 . . ?
C17 C18 H18 116.8 . . ?
N2 C19 H19A 110.1 . . ?
N2 C19 H19B 110.1 . . ?
N2 C19 C20 108.1(5) . . ?
H19A C19 H19B 108.4 . . ?
C20 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
O7 C20 C19 109.1(5) . . ?
O7 C20 H20A 109.9 . . ?
O7 C20 H20B 109.9 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
O10 C21 C22 117.9(6) . . ?
O10 C21 C26 124.2(6) . . ?
C22 C21 C26 117.9(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.1(8) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.7(7) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(8) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C27 124.3(6) . . ?
C25 C26 C21 118.8(7) . . ?
C25 C26 C27 116.9(7) . . ?
N3 C27 C26 126.0(6) . . ?
N3 C27 H27 117.0 . . ?
C26 C27 H27 117.0 . . ?
O11 C29 H29A 109.4 . . ?
O11 C29 H29B 109.4 . . ?
O11 C29 H29C 108.5 . . ?
O11 C29 H29D 108.5 . . ?
O11 C29 C28 111.1(6) . . ?
O11 C29 C28A 115.3(8) . . ?
H29A C29 H29B 108.0 . . ?
H29C C29 H29D 107.5 . . ?
C28 C29 H29A 109.4 . . ?
C28 C29 H29B 109.4 . . ?
C28A C29 H29C 108.5 . . ?
C28A C29 H29D 108.5 . . ?
O15 C30 C31 118.2(6) . . ?
O15 C30 C35 123.6(6) . . ?
C31 C30 C35 118.3(6) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(7) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(8) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(7) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C30 118.6(7) . . ?
C34 C35 C36 116.2(6) . . ?
C36 C35 C30 125.2(5) . . ?
N4 C36 C35 125.6(6) . . ?
N4 C36 H36 117.2 . . ?
C35 C36 H36 117.2 . . ?
N4 C37 H37A 109.8 . . ?
N4 C37 H37B 109.8 . . ?
N4 C37 C38 109.5(5) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.8 . . ?
C38 C37 H37B 109.8 . . ?
O16 C38 C37 109.9(5) . . ?
O16 C38 H38A 109.7 . . ?
O16 C38 H38B 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O17 C39 C40 117.6(5) . . ?
O18 C39 O17 123.2(5) . . ?
O18 C39 C40 119.1(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C28 C29 109.7(7) . . ?
N3 C28 H28A 109.7 . . ?
N3 C28 H28B 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
N3 C28A C29 106.4(10) . . ?
N3 C28A H28C 110.5 . . ?
N3 C28A H28D 110.5 . . ?
C29 C28A H28C 110.5 . . ?
C29 C28A H28D 110.5 . . ?
H28C C28A H28D 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.359(4) . ?
Dy1 O3 2.336(4) 2_656 ?
Dy1 O3 2.360(3) . ?
Dy1 O4 2.393(4) . ?
Dy1 O7 2.330(4) . ?
Dy1 O8 2.436(4) . ?
Dy1 O9 2.401(3) . ?
Dy1 O12 2.294(3) . ?
Dy2 O9 2.357(3) . ?
Dy2 O11 2.362(3) . ?
Dy2 O12 2.389(3) . ?
Dy2 O13 2.408(4) . ?
Dy2 O14 2.303(3) . ?
Dy2 O14 2.393(3) 2_656 ?
Dy2 O16 2.337(3) 2_656 ?
Dy2 O18 2.407(4) 2_656 ?
Ni1 Dy1 3.4904(8) 2_656 ?
Ni1 O1 1.994(4) . ?
Ni1 O2 2.060(4) . ?
Ni1 O2 2.059(4) 2_656 ?
Ni1 O3 2.052(3) . ?
Ni1 N1 1.976(5) . ?
Ni2 O5 2.144(5) . ?
Ni2 O6 2.003(4) . ?
Ni2 O7 2.082(4) . ?
Ni2 O9 2.066(3) . ?
Ni2 O11 2.084(4) . ?
Ni2 N2 2.001(5) . ?
Ni3 O7 2.115(4) . ?
Ni3 O10 1.990(4) . ?
Ni3 O11 2.053(4) . ?
Ni3 O12 2.048(3) . ?
Ni3 O18 2.376(4) 2_656 ?
Ni3 N3 1.982(5) . ?
Ni4 Dy2 3.3270(7) 2_656 ?
Ni4 O14 2.071(3) . ?
Ni4 O15 1.992(4) . ?
Ni4 O16 2.059(4) . ?
Ni4 O16 2.149(4) 2_656 ?
Ni4 O17 2.155(4) . ?
Ni4 N4 2.006(5) . ?
O1 C1 1.331(7) . ?
O2 Ni1 2.059(4) 2_656 ?
O2 C9 1.427(7) . ?
O3 Dy1 2.336(4) 2_656 ?
O3 H3 1.0000 . ?
O4 C10 1.223(7) . ?
O5 C10 1.278(7) . ?
O6 C12 1.331(7) . ?
O7 C20 1.434(6) . ?
O8 H8A 0.8718 . ?
O8 H8B 0.8715 . ?
O9 H9 1.0000 . ?
O10 C21 1.319(7) . ?
O11 C29 1.413(6) . ?
O12 H12 1.0000 . ?
O13 H13A 0.8807 . ?
O13 H13B 0.8813 . ?
O14 Dy2 2.393(3) 2_656 ?
O14 H14 1.0000 . ?
O15 C30 1.320(6) . ?
O16 Dy2 2.337(3) 2_656 ?
O16 Ni4 2.149(4) 2_656 ?
O16 C38 1.437(6) . ?
O17 C39 1.269(7) . ?
O18 Dy2 2.407(4) 2_656 ?
O18 Ni3 2.376(4) 2_656 ?
O18 C39 1.243(7) . ?
N1 C7 1.271(7) . ?
N1 C8 1.485(8) . ?
N2 C18 1.265(8) . ?
N2 C19 1.461(9) . ?
N3 C27 1.260(8) . ?
N3 C28 1.481(10) . ?
N3 C28A 1.505(15) . ?
N4 C36 1.269(7) . ?
N4 C37 1.471(9) . ?
C1 C2 1.408(9) . ?
C1 C6 1.401(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.383(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.425(9) . ?
C6 C7 1.438(9) . ?
C7 H7 0.9500 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C8 C9 1.517(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.497(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.375(10) . ?
C12 C17 1.450(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(11) . ?
C14 H14A 0.9500 . ?
C14 C15 1.373(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.348(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.398(9) . ?
C17 C18 1.419(10) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.544(9) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.392(9) . ?
C21 C26 1.414(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.351(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(9) . ?
C26 C27 1.430(10) . ?
C27 H27 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C28 1.502(10) . ?
C29 C28A 1.542(15) . ?
C30 C31 1.404(9) . ?
C30 C35 1.433(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.369(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.410(8) . ?
C35 C36 1.430(10) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.482(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C9 C8 144.4(4) . . . . ?
Dy1 O4 C10 O5 -8.4(10) . . . . ?
Dy1 O4 C10 C11 173.6(5) . . . . ?
Dy1 O7 C20 C19 -155.1(4) . . . . ?
Dy2 O11 C29 C28 -141.1(5) . . . . ?
Dy2 O11 C29 C28A -101.5(11) . . . . ?
Dy2 O16 C38 C37 156.0(4) 2_656 . . . ?
Dy2 O18 C39 O17 15.2(9) 2_656 . . . ?
Dy2 O18 C39 C40 -166.6(5) 2_656 . . . ?
Ni1 O1 C1 C2 -177.1(5) . . . . ?
Ni1 O1 C1 C6 3.4(9) . . . . ?
Ni1 O2 C9 C8 39.3(6) . . . . ?
Ni1 O2 C9 C8 -74.1(6) 2_656 . . . ?
Ni1 N1 C7 C6 2.3(10) . . . . ?
Ni1 N1 C8 C9 22.4(7) . . . . ?
Ni2 O5 C10 O4 2.2(10) . . . . ?
Ni2 O5 C10 C11 -179.8(5) . . . . ?
Ni2 O6 C12 C13 -172.4(4) . . . . ?
Ni2 O6 C12 C17 7.0(7) . . . . ?
Ni2 O7 C20 C19 -43.8(6) . . . . ?
Ni2 O11 C29 C28 80.9(7) . . . . ?
Ni2 O11 C29 C28A 120.5(11) . . . . ?
Ni2 N2 C18 C17 -8.5(9) . . . . ?
Ni2 N2 C19 C20 -25.1(7) . . . . ?
Ni3 O7 C20 C19 67.2(7) . . . . ?
Ni3 O10 C21 C22 168.4(5) . . . . ?
Ni3 O10 C21 C26 -11.6(9) . . . . ?
Ni3 O11 C29 C28 -34.1(7) . . . . ?
Ni3 O11 C29 C28A 5.6(12) . . . . ?
Ni3 O18 C39 O17 151.9(4) 2_656 . . . ?
Ni3 O18 C39 C40 -29.9(9) 2_656 . . . ?
Ni3 N3 C27 C26 -6.3(12) . . . . ?
Ni3 N3 C28 C29 -26.8(9) . . . . ?
Ni3 N3 C28A C29 42.2(16) . . . . ?
Ni4 O15 C30 C31 171.5(4) . . . . ?
Ni4 O15 C30 C35 -7.7(8) . . . . ?
Ni4 O16 C38 C37 42.4(6) . . . . ?
Ni4 O16 C38 C37 -69.5(6) 2_656 . . . ?
Ni4 O17 C39 O18 -9.5(9) . . . . ?
Ni4 O17 C39 C40 172.3(5) . . . . ?
Ni4 N4 C36 C35 16.0(8) . . . . ?
Ni4 N4 C37 C38 23.3(6) . . . . ?
O1 C1 C2 C3 -179.7(7) . . . . ?
O1 C1 C6 C5 178.5(6) . . . . ?
O1 C1 C6 C7 -2.8(10) . . . . ?
O6 C12 C13 C14 177.3(6) . . . . ?
O6 C12 C17 C16 -177.9(5) . . . . ?
O6 C12 C17 C18 4.0(9) . . . . ?
O10 C21 C22 C23 177.9(7) . . . . ?
O10 C21 C26 C25 -177.2(6) . . . . ?
O10 C21 C26 C27 4.7(10) . . . . ?
O11 C29 C28 N3 40.0(9) . . . . ?
O11 C29 C28A N3 -31.1(18) . . . . ?
O15 C30 C31 C32 -177.9(6) . . . . ?
O15 C30 C35 C34 176.7(5) . . . . ?
O15 C30 C35 C36 -5.4(9) . . . . ?
N1 C8 C9 O2 -40.9(8) . . . . ?
N2 C19 C20 O7 45.8(8) . . . . ?
N4 C37 C38 O16 -43.6(7) . . . . ?
C1 C2 C3 C4 1.1(14) . . . . ?
C1 C6 C7 N1 -0.3(11) . . . . ?
C2 C1 C6 C5 -1.0(9) . . . . ?
C2 C1 C6 C7 177.7(6) . . . . ?
C2 C3 C4 C5 -0.8(14) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
C4 C5 C6 C1 1.3(10) . . . . ?
C4 C5 C6 C7 -177.5(7) . . . . ?
C5 C6 C7 N1 178.5(6) . . . . ?
C6 C1 C2 C3 -0.1(11) . . . . ?
C7 N1 C8 C9 -158.8(6) . . . . ?
C8 N1 C7 C6 -176.4(6) . . . . ?
C12 C13 C14 C15 0.6(12) . . . . ?
C12 C17 C18 N2 -3.3(10) . . . . ?
C13 C12 C17 C16 1.5(8) . . . . ?
C13 C12 C17 C18 -176.6(6) . . . . ?
C13 C14 C15 C16 1.4(12) . . . . ?
C14 C15 C16 C17 -2.0(12) . . . . ?
C15 C16 C17 C12 0.5(10) . . . . ?
C15 C16 C17 C18 178.8(7) . . . . ?
C16 C17 C18 N2 178.6(6) . . . . ?
C17 C12 C13 C14 -2.0(10) . . . . ?
C18 N2 C19 C20 148.4(6) . . . . ?
C19 N2 C18 C17 178.8(6) . . . . ?
C21 C22 C23 C24 0.9(14) . . . . ?
C21 C26 C27 N3 5.0(12) . . . . ?
C22 C21 C26 C25 2.8(10) . . . . ?
C22 C21 C26 C27 -175.4(7) . . . . ?
C22 C23 C24 C25 -0.4(15) . . . . ?
C23 C24 C25 C26 1.1(14) . . . . ?
C24 C25 C26 C21 -2.3(11) . . . . ?
C24 C25 C26 C27 175.9(8) . . . . ?
C25 C26 C27 N3 -173.1(8) . . . . ?
C26 C21 C22 C23 -2.1(11) . . . . ?
C27 N3 C28 C29 162.1(7) . . . . ?
C27 N3 C28A C29 -164.5(10) . . . . ?
C30 C31 C32 C33 0.2(11) . . . . ?
C30 C35 C36 N4 0.8(9) . . . . ?
C31 C30 C35 C34 -2.5(8) . . . . ?
C31 C30 C35 C36 175.4(5) . . . . ?
C31 C32 C33 C34 -0.6(11) . . . . ?
C32 C33 C34 C35 -0.6(11) . . . . ?
C33 C34 C35 C30 2.2(9) . . . . ?
C33 C34 C35 C36 -175.9(6) . . . . ?
C34 C35 C36 N4 178.8(6) . . . . ?
C35 C30 C31 C32 1.4(9) . . . . ?
C36 N4 C37 C38 -143.2(5) . . . . ?
C37 N4 C36 C35 -179.1(5) . . . . ?
C28 N3 C27 C26 163.3(8) . . . . ?
C28A N3 C27 C26 -154.1(12) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.182 0.182 0.000 806.1 128.7 '12 H2O'
2 -0.788 0.788 0.500 806.1 128.7 '12 H2O'
