#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:10:51 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305384 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720025.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_7720025
loop_
_publ_author_name
'Panja, Anangamohan'
'Jagličić, Zvonko'
'Aravena, Daniel'
'Jana, Narayan Ch'
'Brandão, Paula'
_publ_section_title
;
 Magneto-structural and theoretical insights into
 Ni₂Dy₂ butterfly single-molecule magnets with
 diverse anionic co-ligands.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4495
_journal_page_last               4508
_journal_paper_doi               10.1039/d5dt02843d
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C62 H57 Dy2 N7 Ni2 O19'
_chemical_formula_sum            'C62 H57 Dy2 N7 Ni2 O19'
_chemical_formula_weight         1646.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-11-24 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3052(10)
_cell_length_b                   16.0611(13)
_cell_length_c                   26.251(2)
_cell_measurement_reflns_used    23923
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.99
_cell_volume                     6031.4(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'photon 100 COMS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            315079
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.251
_diffrn_reflns_theta_min         2.458
_exptl_absorpt_coefficient_mu    3.146
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_description       block
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.702
_refine_diff_density_min         -1.787
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+61.1746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6815
_reflns_number_total             8165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02843d2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 7720025--7720029.cif.'
_cod_database_code               7720025
_shelx_shelxl_version_number     2016/6
_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   0.884
_shelx_estimated_absorpt_t_min   0.704
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Dy1) \\sim Ueq, Uanis(Dy1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N4) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N4) = Uanis(O10)
3. Others
 Fixed Sof: Dy1(0.85) Dy1A(0.15) O10(0.5) H10A(0.5) H10B(0.5) C31(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5) N4(0.5)
4.a Rotating group:
 O10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C22(H22), C17(H17), C18(H18), C19(H19), C20(H20),
 C11(H11), C13(H13), C7(H7), C2(H2), C3(H3), C4(H4), C5(H5)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.35263(17) 0.52245(11) 0.41557(10) 0.02208(18) Uani 0.85 1 d . U P A 1
Dy1A Dy 0.3534(11) 0.5076(6) 0.4156(6) 0.034(2) Uani 0.15 1 d . U P A 2
Ni1 Ni 0.43528(5) 0.43390(5) 0.52841(2) 0.02331(14) Uani 1 1 d . . . . .
O5 O 0.3922(3) 0.4016(2) 0.45836(13) 0.0278(8) Uani 1 1 d . . . . .
O6 O 0.3825(3) 0.3985(3) 0.36065(14) 0.0338(9) Uani 1 1 d . . . . .
O4 O 0.4902(3) 0.4491(3) 0.60038(13) 0.0274(8) Uani 1 1 d . . . . .
O2 O 0.3121(3) 0.5786(3) 0.34460(14) 0.0334(9) Uani 1 1 d . . . . .
O3 O 0.2921(4) 0.5820(3) 0.24498(16) 0.0488(12) Uani 1 1 d . . . . .
O1 O 0.4239(2) 0.5535(2) 0.49633(13) 0.0249(7) Uani 1 1 d . . . . .
O8 O 0.2040(3) 0.4416(3) 0.40915(17) 0.0475(12) Uani 1 1 d . . . . .
O7 O 0.2140(4) 0.5290(4) 0.4706(2) 0.0577(15) Uani 1 1 d . . . . .
O9 O 0.0898(4) 0.4501(4) 0.4629(3) 0.0667(17) Uani 1 1 d . . . . .
N2 N 0.4351(3) 0.3141(3) 0.54886(16) 0.0272(9) Uani 1 1 d . . . . .
N1 N 0.3405(3) 0.6680(3) 0.43556(16) 0.0274(10) Uani 1 1 d . . . . .
N3 N 0.1670(4) 0.4729(4) 0.4479(2) 0.0438(13) Uani 1 1 d . . . . .
O10 O 0.2993(18) 0.4581(10) 0.5603(10) 0.027(2) Uani 0.5 1 d . U P B 2
H10A H 0.261262 0.498901 0.547145 0.040 Uiso 0.5 1 d R U P B 2
H10B H 0.314449 0.478241 0.590694 0.040 Uiso 0.5 1 d R U P B 2
C31 C 0.2274(9) 0.4730(9) 0.5643(4) 0.038(3) Uani 0.5 1 d . U P B 1
C32 C 0.1346(11) 0.5099(14) 0.5736(5) 0.067(5) Uani 0.5 1 d . U P B 1
H32A H 0.107469 0.528307 0.541267 0.101 Uiso 0.5 1 calc R U P B 1
H32B H 0.140935 0.557698 0.596589 0.101 Uiso 0.5 1 calc R U P B 1
H32C H 0.093643 0.468189 0.589296 0.101 Uiso 0.5 1 calc R U P B 1
C24 C 0.4040(4) 0.3266(4) 0.43726(19) 0.0268(11) Uani 1 1 d . . . . .
C25 C 0.3983(4) 0.3222(4) 0.3835(2) 0.0299(11) Uani 1 1 d . . . . .
C26 C 0.4087(4) 0.2478(4) 0.3585(2) 0.0337(12) Uani 1 1 d . . . . .
H26 H 0.403145 0.246649 0.322458 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4270(4) 0.1739(4) 0.3844(2) 0.0351(13) Uani 1 1 d . . . . .
C28 C 0.4348(4) 0.1779(4) 0.4375(2) 0.0327(12) Uani 1 1 d . . . . .
H28 H 0.447987 0.128424 0.455930 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4237(4) 0.2533(4) 0.4645(2) 0.0287(11) Uani 1 1 d . . . . .
C29 C 0.3856(5) 0.4008(4) 0.3058(2) 0.0382(14) Uani 1 1 d . . . . .
H29A H 0.447558 0.383100 0.294051 0.057 Uiso 1 1 calc R U . . .
H29B H 0.373424 0.457721 0.294011 0.057 Uiso 1 1 calc R U . . .
H29C H 0.337995 0.363272 0.291901 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4358(5) 0.0945(5) 0.3560(2) 0.0441(15) Uani 1 1 d . . . . .
H30A H 0.456539 0.050461 0.379309 0.066 Uiso 1 1 calc R U . . .
H30B H 0.481669 0.101045 0.328603 0.066 Uiso 1 1 calc R U . . .
H30C H 0.375054 0.079414 0.341481 0.066 Uiso 1 1 calc R U . . .
C22 C 0.4333(4) 0.2497(4) 0.5193(2) 0.0306(11) Uani 1 1 d . . . . .
H22 H 0.438647 0.196299 0.534606 0.037 Uiso 1 1 calc R U . . .
C21 C 0.4384(4) 0.3078(4) 0.60295(19) 0.0291(11) Uani 1 1 d . . . . .
C16 C 0.4653(4) 0.3810(4) 0.62795(19) 0.0279(11) Uani 1 1 d . . . . .
C17 C 0.4679(4) 0.3823(4) 0.6814(2) 0.0354(13) Uani 1 1 d . . . . .
H17 H 0.486082 0.431496 0.698848 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4439(5) 0.3120(5) 0.7084(2) 0.0430(16) Uani 1 1 d . . . . .
H18 H 0.445924 0.313083 0.744557 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4169(5) 0.2399(5) 0.6837(2) 0.0448(16) Uani 1 1 d . . . . .
H19 H 0.401333 0.191577 0.702778 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4127(5) 0.2384(4) 0.6308(2) 0.0376(14) Uani 1 1 d . . . . .
H20 H 0.392070 0.189615 0.613755 0.045 Uiso 1 1 calc R U . . .
C9 C 0.3159(4) 0.6515(4) 0.3226(2) 0.0314(12) Uani 1 1 d . . . . .
C10 C 0.3062(4) 0.6573(4) 0.2683(2) 0.0375(14) Uani 1 1 d . . . . .
C11 C 0.3128(5) 0.7326(5) 0.2438(2) 0.0449(17) Uani 1 1 d . . . . .
H11 H 0.305399 0.734788 0.207907 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3301(5) 0.8060(5) 0.2706(2) 0.0470(17) Uani 1 1 d . . . . .
C13 C 0.3386(5) 0.8029(4) 0.3228(2) 0.0397(14) Uani 1 1 d . . . . .
H13 H 0.349769 0.852683 0.341279 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3308(4) 0.7263(4) 0.3492(2) 0.0336(13) Uani 1 1 d . . . . .
C14 C 0.2857(6) 0.5831(6) 0.1908(2) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.231285 0.616024 0.180494 0.079 Uiso 1 1 calc R U . . .
H14B H 0.279005 0.525985 0.178163 0.079 Uiso 1 1 calc R U . . .
H14C H 0.342551 0.607947 0.176547 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3384(7) 0.8865(6) 0.2414(3) 0.066(2) Uani 1 1 d . . . . .
H15A H 0.346745 0.932693 0.265432 0.099 Uiso 1 1 calc R U . . .
H15B H 0.281476 0.895550 0.221443 0.099 Uiso 1 1 calc R U . . .
H15C H 0.392427 0.883710 0.218542 0.099 Uiso 1 1 calc R U . . .
C7 C 0.3389(4) 0.7300(4) 0.4048(2) 0.0331(12) Uani 1 1 d . . . . .
H7 H 0.343536 0.783819 0.419571 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3434(4) 0.6839(4) 0.48939(19) 0.0261(10) Uani 1 1 d . . . . .
C1 C 0.3847(4) 0.6213(4) 0.51948(19) 0.0267(11) Uani 1 1 d . . . . .
C2 C 0.3871(4) 0.6309(4) 0.5724(2) 0.0299(11) Uani 1 1 d . . . . .
H2 H 0.415157 0.589267 0.593073 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3485(4) 0.7010(4) 0.5948(2) 0.0333(12) Uani 1 1 d . . . . .
H3 H 0.350529 0.707437 0.630749 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3072(4) 0.7613(4) 0.5652(2) 0.0370(13) Uani 1 1 d . . . . .
H4 H 0.280796 0.808981 0.581029 0.044 Uiso 1 1 calc R U . . .
C5 C 0.3037(4) 0.7534(4) 0.5126(2) 0.0314(12) Uani 1 1 d . . . . .
H5 H 0.274283 0.795181 0.492611 0.038 Uiso 1 1 calc R U . . .
N4 N 0.300(2) 0.4413(13) 0.5573(12) 0.027(2) Uani 0.5 1 d . U P B 1
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_
_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
O5 Dy1 Ni1 75.38(12) . 5_666 ?
O5 Dy1 O6 64.46(14) . . ?
O5 Dy1 O4 90.89(16) . 5_666 ?
O5 Dy1 O1 69.01(15) . . ?
O5 Dy1 O8 78.74(17) . . ?
O5 Dy1 O7 87.01(19) . . ?
O5 Dy1 N1 136.74(17) . . ?
O6 Dy1 Ni1 104.96(13) . 5_666 ?
O6 Dy1 O8 72.05(17) . . ?
O4 Dy1 Ni1 35.65(9) 5_666 5_666 ?
O4 Dy1 O6 83.53(16) 5_666 . ?
O4 Dy1 O1 73.09(14) 5_666 . ?
O4 Dy1 O8 155.58(19) 5_666 . ?
O4 Dy1 O7 151.11(19) 5_666 . ?
O4 Dy1 N1 85.32(16) 5_666 . ?
O2 Dy1 Ni1 121.51(14) . 5_666 ?
O2 Dy1 O5 147.03(18) . . ?
O2 Dy1 O6 83.11(17) . . ?
O2 Dy1 O4 91.29(17) . 5_666 ?
O2 Dy1 O1 142.35(17) . . ?
O2 Dy1 O8 85.98(18) . . ?
O2 Dy1 O7 105.9(2) . . ?
O2 Dy1 N1 76.22(17) . . ?
O1 Dy1 Ni1 37.62(9) . 5_666 ?
O1 Dy1 O6 127.02(16) . . ?
O1 Dy1 O8 121.88(17) . . ?
O1 Dy1 O7 79.30(18) . . ?
O8 Dy1 Ni1 152.22(14) . 5_666 ?
O7 Dy1 Ni1 116.82(16) . 5_666 ?
O7 Dy1 O6 120.83(18) . . ?
O7 Dy1 O8 51.29(18) . . ?
N1 Dy1 Ni1 76.85(12) . 5_666 ?
N1 Dy1 O6 156.24(17) . . ?
N1 Dy1 O1 68.68(15) . . ?
N1 Dy1 O8 117.34(19) . . ?
N1 Dy1 O7 76.78(18) . . ?
O5 Dy1A Ni1 76.4(4) . 5_666 ?
O5 Dy1A O6 70.9(4) . . ?
O5 Dy1A O4 94.7(6) . 5_666 ?
O5 Dy1A O2 155.7(7) . . ?
O5 Dy1A O1 71.1(5) . . ?
O5 Dy1A O8 85.1(4) . . ?
O5 Dy1A O7 90.7(6) . . ?
O5 Dy1A N1 134.4(7) . . ?
O6 Dy1A Ni1 108.1(5) . 5_666 ?
O6 Dy1A O4 86.7(5) . 5_666 ?
O6 Dy1A O1 133.8(7) . . ?
O6 Dy1A O8 77.3(4) . . ?
O6 Dy1A O7 127.8(6) . . ?
O6 Dy1A N1 151.6(7) . . ?
O4 Dy1A Ni1 35.1(2) 5_666 5_666 ?
O4 Dy1A O1 71.3(4) 5_666 . ?
O4 Dy1A O8 163.1(7) 5_666 . ?
O4 Dy1A O7 144.7(6) 5_666 . ?
O4 Dy1A N1 79.4(4) 5_666 . ?
O2 Dy1A Ni1 116.0(5) . 5_666 ?
O2 Dy1A O6 85.1(5) . . ?
O2 Dy1A O4 87.4(5) . 5_666 ?
O2 Dy1A O1 131.8(5) . . ?
O2 Dy1A O8 86.1(5) . . ?
O2 Dy1A O7 101.5(6) . . ?
O2 Dy1A N1 69.7(3) . . ?
O1 Dy1A Ni1 37.0(2) . 5_666 ?
O1 Dy1A O7 77.7(5) . . ?
O1 Dy1A N1 64.2(3) . . ?
O8 Dy1A Ni1 157.3(6) . 5_666 ?
O8 Dy1A O1 124.0(7) . . ?
O8 Dy1A O7 52.1(4) . . ?
O8 Dy1A N1 112.6(6) . . ?
O7 Dy1A Ni1 114.4(5) . 5_666 ?
O7 Dy1A N1 72.1(4) . . ?
N1 Dy1A Ni1 73.4(3) . 5_666 ?
Dy1 Ni1 Dy1A 3.9(2) 5_666 5_666 ?
O5 Ni1 Dy1 135.56(12) . 5_666 ?
O5 Ni1 Dy1A 136.1(3) . 5_666 ?
O5 Ni1 O4 170.90(16) . . ?
O5 Ni1 O1 81.11(15) . . ?
O5 Ni1 O1 92.04(15) . 5_666 ?
O5 Ni1 O10 97.3(7) . . ?
O5 Ni1 N4 93.7(9) . . ?
O4 Ni1 Dy1 41.26(11) . 5_666 ?
O4 Ni1 Dy1A 41.5(3) . 5_666 ?
O4 Ni1 O1 106.77(16) . . ?
O4 Ni1 O1 84.67(14) . 5_666 ?
O4 Ni1 O10 88.1(7) . . ?
O4 Ni1 N4 90.8(9) . . ?
O1 Ni1 Dy1 43.63(10) 5_666 5_666 ?
O1 Ni1 Dy1 93.07(11) . 5_666 ?
O1 Ni1 Dy1A 89.4(2) . 5_666 ?
O1 Ni1 Dy1A 44.1(3) 5_666 5_666 ?
O1 Ni1 O1 82.19(15) . 5_666 ?
O1 Ni1 O10 85.5(5) . . ?
O1 Ni1 O10 163.2(5) 5_666 . ?
N2 Ni1 Dy1 94.72(14) . 5_666 ?
N2 Ni1 Dy1A 98.4(2) . 5_666 ?
N2 Ni1 O5 89.83(17) . . ?
N2 Ni1 O4 82.42(17) . . ?
N2 Ni1 O1 170.75(16) . . ?
N2 Ni1 O1 100.09(17) . 5_666 ?
N2 Ni1 O10 93.9(5) . . ?
N2 Ni1 N4 87.5(6) . . ?
N4 Ni1 Dy1 130.6(8) . 5_666 ?
N4 Ni1 Dy1A 129.5(9) . 5_666 ?
N4 Ni1 O1 91.2(7) . . ?
N4 Ni1 O1 170.5(6) . 5_666 ?
Ni1 O5 Dy1 107.64(18) . . ?
Ni1 O5 Dy1A 111.0(4) . . ?
C24 O5 Dy1 125.9(3) . . ?
C24 O5 Dy1A 122.6(5) . . ?
C24 O5 Ni1 125.0(3) . . ?
C25 O6 Dy1 119.0(3) . . ?
C25 O6 Dy1A 115.6(5) . . ?
C25 O6 C29 116.9(5) . . ?
C29 O6 Dy1 124.2(4) . . ?
C29 O6 Dy1A 127.6(5) . . ?
Dy1 O4 Dy1A 5.7(3) 5_666 5_666 ?
Ni1 O4 Dy1 103.08(16) . 5_666 ?
Ni1 O4 Dy1A 103.4(4) . 5_666 ?
C16 O4 Dy1 120.4(3) . 5_666 ?
C16 O4 Dy1A 125.1(4) . 5_666 ?
C16 O4 Ni1 107.0(3) . . ?
C9 O2 Dy1 138.4(4) . . ?
C9 O2 Dy1A 143.5(5) . . ?
C10 O3 C14 116.4(6) . . ?
Ni1 O1 Dy1 98.75(14) 5_666 . ?
Ni1 O1 Dy1 101.35(16) . . ?
Ni1 O1 Dy1A 98.8(4) 5_666 . ?
Ni1 O1 Dy1A 96.0(3) . . ?
Ni1 O1 Ni1 97.81(15) . 5_666 ?
C1 O1 Dy1 112.6(3) . . ?
C1 O1 Dy1A 117.0(4) . . ?
C1 O1 Ni1 125.5(3) . . ?
C1 O1 Ni1 116.6(3) . 5_666 ?
N3 O8 Dy1 95.6(4) . . ?
N3 O8 Dy1A 98.2(5) . . ?
N3 O7 Dy1 96.9(4) . . ?
N3 O7 Dy1A 93.1(5) . . ?
C22 N2 Ni1 127.5(4) . . ?
C22 N2 C21 122.8(5) . . ?
C21 N2 Ni1 109.7(4) . . ?
C7 N1 Dy1 128.3(4) . . ?
C7 N1 Dy1A 129.4(5) . . ?
C7 N1 C6 118.7(5) . . ?
C6 N1 Dy1 112.8(3) . . ?
C6 N1 Dy1A 111.6(5) . . ?
O8 N3 O7 116.2(5) . . ?
O9 N3 O8 121.5(7) . . ?
O9 N3 O7 122.3(7) . . ?
Ni1 O10 H10A 121.1 . . ?
Ni1 O10 H10B 101.3 . . ?
H10A O10 H10B 102.9 . . ?
N4 C31 C32 178(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C24 C25 116.8(5) . . ?
O5 C24 C23 124.7(5) . . ?
C23 C24 C25 118.5(5) . . ?
O6 C25 C24 113.5(5) . . ?
C26 C25 O6 125.6(5) . . ?
C26 C25 C24 121.0(6) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 121.9(5) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C28 117.5(6) . . ?
C26 C27 C30 120.3(6) . . ?
C28 C27 C30 122.2(6) . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C23 122.0(6) . . ?
C23 C28 H28 119.0 . . ?
C24 C23 C28 119.0(5) . . ?
C24 C23 C22 124.0(5) . . ?
C28 C23 C22 117.0(5) . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N2 C22 C23 124.5(6) . . ?
N2 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
C16 C21 N2 114.6(5) . . ?
C20 C21 N2 125.2(6) . . ?
C20 C21 C16 120.1(5) . . ?
O4 C16 C21 119.9(4) . . ?
O4 C16 C17 120.9(5) . . ?
C21 C16 C17 119.2(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(6) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(6) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(6) . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O2 C9 C10 119.5(6) . . ?
O2 C9 C8 123.6(5) . . ?
C8 C9 C10 116.9(6) . . ?
O3 C10 C9 113.6(6) . . ?
O3 C10 C11 125.4(5) . . ?
C11 C10 C9 121.0(6) . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.5(6) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C15 119.0(6) . . ?
C13 C12 C11 119.1(7) . . ?
C13 C12 C15 121.9(8) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C8 120.8(7) . . ?
C8 C13 H13 119.6 . . ?
C9 C8 C13 120.7(5) . . ?
C9 C8 C7 122.8(6) . . ?
C13 C8 C7 116.5(6) . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C7 C8 126.6(6) . . ?
N1 C7 H7 116.7 . . ?
C8 C7 H7 116.7 . . ?
C1 C6 N1 115.8(5) . . ?
C5 C6 N1 124.2(5) . . ?
C5 C6 C1 119.8(5) . . ?
O1 C1 C6 119.4(4) . . ?
O1 C1 C2 121.3(5) . . ?
C2 C1 C6 119.2(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(6) . . ?
C5 C4 H4 119.5 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C31 N4 Ni1 155(2) . . ?
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 Ni1 3.444(2) 5_666 ?
Dy1 O5 2.313(4) . ?
Dy1 O6 2.495(5) . ?
Dy1 O4 2.332(4) 5_666 ?
Dy1 O2 2.149(4) . ?
Dy1 O1 2.404(4) . ?
Dy1 O8 2.497(5) . ?
Dy1 O7 2.456(5) . ?
Dy1 N1 2.402(5) . ?
Dy1A Ni1 3.490(15) 5_666 ?
Dy1A O5 2.115(13) . ?
Dy1A O6 2.308(14) . ?
Dy1A O4 2.379(15) 5_666 ?
Dy1A O2 2.262(15) . ?
Dy1A O1 2.460(16) . ?
Dy1A O8 2.392(15) . ?
Dy1A O7 2.487(16) . ?
Dy1A N1 2.634(12) . ?
Ni1 O5 2.007(4) . ?
Ni1 O4 2.061(3) . ?
Ni1 O1 2.103(4) . ?
Ni1 O1 2.127(4) 5_666 ?
Ni1 N2 1.997(5) . ?
Ni1 O10 2.15(3) . ?
Ni1 N4 2.08(3) . ?
O5 C24 1.337(7) . ?
O6 C25 1.383(7) . ?
O6 C29 1.442(6) . ?
O4 C16 1.359(7) . ?
O2 C9 1.307(7) . ?
O3 C10 1.370(8) . ?
O3 C14 1.425(7) . ?
O1 C1 1.367(6) . ?
O8 N3 1.252(8) . ?
O7 N3 1.274(8) . ?
O9 N3 1.228(7) . ?
N2 C22 1.295(8) . ?
N2 C21 1.425(6) . ?
N1 C7 1.282(7) . ?
N1 C6 1.437(6) . ?
O10 H10A 0.9195 . ?
O10 H10B 0.8866 . ?
C31 C32 1.475(19) . ?
C31 N4 1.18(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C24 C25 1.415(7) . ?
C24 C23 1.404(8) . ?
C25 C26 1.371(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(9) . ?
C27 C28 1.399(8) . ?
C27 C30 1.482(9) . ?
C28 H28 0.9500 . ?
C28 C23 1.412(8) . ?
C23 C22 1.446(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22 0.9500 . ?
C21 C16 1.400(8) . ?
C21 C20 1.382(8) . ?
C16 C17 1.403(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(8) . ?
C20 H20 0.9500 . ?
C9 C10 1.436(7) . ?
C9 C8 1.405(9) . ?
C10 C11 1.372(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(11) . ?
C12 C13 1.376(9) . ?
C12 C15 1.508(10) . ?
C13 H13 0.9500 . ?
C13 C8 1.417(9) . ?
C8 C7 1.466(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7 H7 0.9500 . ?
C6 C1 1.409(7) . ?
C6 C5 1.394(8) . ?
C1 C2 1.399(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(8) . ?
C5 H5 0.9500 . ?
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
O10 H10A O7 0.92 2.17 2.89(3) 133.7 .
C32 H32A O7 0.98 2.40 2.949(16) 114.8 .
C32 H32A O9 0.98 2.42 3.128(17) 128.4 .
C29 H29B O2 0.98 2.51 3.209(8) 128.1 .
C29 H29B O3 0.98 2.64 3.578(8) 159.3 .
C7 H7 O8 0.95 2.64 3.455(8) 144.5 8_665
C2 H2 O4 0.95 2.50 3.353(7) 149.2 .
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 O5 C24 C25 4.9(7) . . . . ?
Dy1 O5 C24 C23 -176.8(4) . . . . ?
Dy1 O6 C25 C24 -5.7(6) . . . . ?
Dy1 O6 C25 C26 174.8(5) . . . . ?
Dy1 O4 C16 C21 -97.1(5) 5_666 . . . ?
Dy1 O4 C16 C17 81.5(6) 5_666 . . . ?
Dy1 O2 C9 C10 160.8(5) . . . . ?
Dy1 O2 C9 C8 -18.0(9) . . . . ?
Dy1 O1 C1 C6 -27.7(6) . . . . ?
Dy1 O1 C1 C2 154.1(4) . . . . ?
Dy1 O8 N3 O7 2.3(6) . . . . ?
Dy1 O8 N3 O9 -177.3(6) . . . . ?
Dy1 O7 N3 O8 -2.4(6) . . . . ?
Dy1 O7 N3 O9 177.3(6) . . . . ?
Dy1 N1 C7 C8 9.5(9) . . . . ?
Dy1 N1 C6 C1 21.6(6) . . . . ?
Dy1 N1 C6 C5 -154.3(5) . . . . ?
Dy1A O5 C24 C25 6.1(8) . . . . ?
Dy1A O5 C24 C23 -175.6(6) . . . . ?
Dy1A O6 C25 C24 -6.6(7) . . . . ?
Dy1A O6 C25 C26 173.8(6) . . . . ?
Dy1A O4 C16 C21 -100.9(7) 5_666 . . . ?
Dy1A O4 C16 C17 77.8(7) 5_666 . . . ?
Dy1A O2 C9 C10 158.0(8) . . . . ?
Dy1A O2 C9 C8 -20.8(12) . . . . ?
Dy1A O1 C1 C6 -31.2(7) . . . . ?
Dy1A O1 C1 C2 150.6(6) . . . . ?
Dy1A O8 N3 O7 6.6(7) . . . . ?
Dy1A O8 N3 O9 -173.0(7) . . . . ?
Dy1A O7 N3 O8 -6.3(7) . . . . ?
Dy1A O7 N3 O9 173.4(7) . . . . ?
Dy1A N1 C7 C8 9.4(10) . . . . ?
Dy1A N1 C6 C1 21.8(7) . . . . ?
Dy1A N1 C6 C5 -154.1(6) . . . . ?
Ni1 O5 C24 C25 -159.6(4) . . . . ?
Ni1 O5 C24 C23 18.8(7) . . . . ?
Ni1 O4 C16 C21 19.9(6) . . . . ?
Ni1 O4 C16 C17 -161.5(4) . . . . ?
Ni1 O1 C1 C6 -151.6(4) . . . . ?
Ni1 O1 C1 C6 85.4(5) 5_666 . . . ?
Ni1 O1 C1 C2 30.1(7) . . . . ?
Ni1 O1 C1 C2 -92.8(6) 5_666 . . . ?
Ni1 N2 C22 C23 -5.0(8) . . . . ?
Ni1 N2 C21 C16 -15.9(6) . . . . ?
Ni1 N2 C21 C20 160.3(5) . . . . ?
O5 C24 C25 O6 1.0(7) . . . . ?
O5 C24 C25 C26 -179.4(5) . . . . ?
O5 C24 C23 C28 -179.8(5) . . . . ?
O5 C24 C23 C22 0.3(9) . . . . ?
O6 C25 C26 C27 178.2(5) . . . . ?
O4 C16 C17 C18 -178.8(5) . . . . ?
O2 C9 C10 O3 0.9(8) . . . . ?
O2 C9 C10 C11 -177.9(6) . . . . ?
O2 C9 C8 C13 176.9(6) . . . . ?
O2 C9 C8 C7 -3.1(9) . . . . ?
O3 C10 C11 C12 -177.9(7) . . . . ?
O1 C1 C2 C3 178.7(5) . . . . ?
N2 C21 C16 O4 -3.4(7) . . . . ?
N2 C21 C16 C17 178.0(5) . . . . ?
N2 C21 C20 C19 -178.6(6) . . . . ?
N1 C6 C1 O1 4.1(8) . . . . ?
N1 C6 C1 C2 -177.6(5) . . . . ?
N1 C6 C5 C4 177.4(6) . . . . ?
C24 C25 C26 C27 -1.4(9) . . . . ?
C24 C23 C22 N2 -7.9(9) . . . . ?
C25 C24 C23 C28 -1.5(8) . . . . ?
C25 C24 C23 C22 178.6(5) . . . . ?
C25 C26 C27 C28 0.0(9) . . . . ?
C25 C26 C27 C30 178.7(6) . . . . ?
C26 C27 C28 C23 0.7(9) . . . . ?
C27 C28 C23 C24 0.1(9) . . . . ?
C27 C28 C23 C22 180.0(6) . . . . ?
C28 C23 C22 N2 172.2(5) . . . . ?
C23 C24 C25 O6 -177.5(5) . . . . ?
C23 C24 C25 C26 2.1(8) . . . . ?
C29 O6 C25 C24 173.7(5) . . . . ?
C29 O6 C25 C26 -5.9(8) . . . . ?
C30 C27 C28 C23 -178.1(6) . . . . ?
C22 N2 C21 C16 163.5(5) . . . . ?
C22 N2 C21 C20 -20.3(9) . . . . ?
C21 N2 C22 C23 175.7(5) . . . . ?
C21 C16 C17 C18 -0.1(9) . . . . ?
C16 C21 C20 C19 -2.6(9) . . . . ?
C16 C17 C18 C19 -0.2(10) . . . . ?
C17 C18 C19 C20 -0.8(11) . . . . ?
C18 C19 C20 C21 2.2(11) . . . . ?
C20 C21 C16 O4 -179.8(5) . . . . ?
C20 C21 C16 C17 1.5(8) . . . . ?
C9 C10 C11 C12 0.7(10) . . . . ?
C9 C8 C7 N1 5.3(10) . . . . ?
C10 C9 C8 C13 -1.9(9) . . . . ?
C10 C9 C8 C7 178.0(5) . . . . ?
C10 C11 C12 C13 -1.6(11) . . . . ?
C10 C11 C12 C15 178.9(7) . . . . ?
C11 C12 C13 C8 0.6(11) . . . . ?
C12 C13 C8 C9 1.1(10) . . . . ?
C12 C13 C8 C7 -178.8(6) . . . . ?
C13 C8 C7 N1 -174.8(6) . . . . ?
C8 C9 C10 O3 179.8(5) . . . . ?
C8 C9 C10 C11 1.0(9) . . . . ?
C14 O3 C10 C9 -177.5(6) . . . . ?
C14 O3 C10 C11 1.2(10) . . . . ?
C15 C12 C13 C8 -179.8(7) . . . . ?
C7 N1 C6 C1 -153.3(5) . . . . ?
C7 N1 C6 C5 30.7(8) . . . . ?
C6 N1 C7 C8 -176.4(5) . . . . ?
C6 C1 C2 C3 0.5(9) . . . . ?
C1 C6 C5 C4 1.6(9) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C5 C6 C1 O1 -179.8(5) . . . . ?
C5 C6 C1 C2 -1.5(8) . . . . ?
