#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:10:51 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305384 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720027.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_7720027
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         'C64 H62 Dy2 N4 Ni2 O18, 7(H2 O)'
_chemical_formula_sum            'C64 H76 Dy2 N4 Ni2 O25'
_chemical_formula_weight         1743.70
_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             2026-01-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-01-27 deposited with the CCDC.	2026-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.826(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.470(5)
_cell_length_b                   12.5293(19)
_cell_length_c                   22.778(5)
_cell_measurement_reflns_used    23545
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.99
_cell_volume                     6685(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'photon 100 COMS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            137934
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.153
_diffrn_reflns_theta_min         2.439
_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0147P)²+13.6181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0412
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8595
_reflns_number_total             8989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02843d2.cif
_cod_data_source_block           complex-4
_cod_depositor_comments
'Adding full bibliography for 7720025--7720029.cif.'
_cod_original_cell_volume        6684(2)
_cod_database_code               7720027
_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   0.919
_shelx_estimated_absorpt_t_min   0.548
_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,H,H,H,H,H,H,H,H) groups
2. Others
 Fixed Sof: O13(0.75) O14(0.25) H13A(0.75) H13B(0.75) H14D(0.25) H14E(0.25)
 H10A(0.5) H10B(0.5)
 Fixed X: H11A(0.528151) H11B(0.50573)
 Fixed Y: H11A(0.3738) H11B(0.472349)
 Fixed Z: H11A(0.4717) H11B(0.449069)
3.a 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)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C32(H32A,H32B,H32C)
;
_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 0.64205(2) 0.34309(2) 0.40944(2) 0.01207(2) Uani 1 1 d . . . . .
Ni1 Ni 0.71293(2) 0.14610(2) 0.50325(2) 0.01077(4) Uani 1 1 d . . . . .
O5 O 0.67337(5) 0.17301(8) 0.41412(5) 0.01396(19) Uani 1 1 d . . . . .
O6 O 0.64675(5) 0.26083(9) 0.30837(5) 0.0184(2) Uani 1 1 d . . . . .
O4 O 0.76492(4) 0.09636(8) 0.58832(5) 0.01296(19) Uani 1 1 d . . . . .
O2 O 0.61364(5) 0.48239(9) 0.34921(5) 0.0171(2) Uani 1 1 d . . . . .
O3 O 0.58152(5) 0.58483(10) 0.24409(5) 0.0213(2) Uani 1 1 d . . . . .
O1 O 0.70710(4) 0.31269(8) 0.50988(4) 0.01157(18) Uani 1 1 d . . . . .
O7 O 0.63707(5) 0.12862(9) 0.52605(5) 0.0176(2) Uani 1 1 d . . . . .
O8 O 0.58993(5) 0.26955(9) 0.47407(5) 0.0177(2) Uani 1 1 d . . . . .
O9 O 0.54665(6) 0.29573(15) 0.35167(7) 0.0382(4) Uani 1 1 d . . . . .
N2 N 0.71375(5) -0.01103(10) 0.48550(6) 0.0129(2) Uani 1 1 d . . . . .
N1 N 0.64160(5) 0.49209(10) 0.47980(6) 0.0143(2) Uani 1 1 d . . . . .
C24 C 0.67116(6) 0.10716(12) 0.36775(6) 0.0131(3) Uani 1 1 d . . . . .
C25 C 0.65534(7) 0.15139(12) 0.30818(7) 0.0155(3) Uani 1 1 d . . . . .
C26 C 0.65085(7) 0.09033(13) 0.25663(7) 0.0180(3) Uani 1 1 d . . . . .
H26 H 0.639886 0.122474 0.217170 0.022 Uiso 1 1 calc R U . . .
C27 C 0.66261(7) -0.02017(13) 0.26268(7) 0.0186(3) Uani 1 1 d . . . . .
C28 C 0.67884(7) -0.06414(12) 0.32067(7) 0.0165(3) Uani 1 1 d . . . . .
H28 H 0.687023 -0.138334 0.324945 0.020 Uiso 1 1 calc R U . . .
C23 C 0.68373(6) -0.00257(12) 0.37401(6) 0.0143(3) Uani 1 1 d . . . . .
C29 C 0.63503(10) 0.31486(14) 0.25079(8) 0.0296(4) Uani 1 1 d . . . . .
H29A H 0.666663 0.303374 0.233188 0.044 Uiso 1 1 calc R U . . .
H29B H 0.630710 0.391448 0.256971 0.044 Uiso 1 1 calc R U . . .
H29C H 0.599671 0.286806 0.222735 0.044 Uiso 1 1 calc R U . . .
C30 C 0.65677(9) -0.08799(14) 0.20630(8) 0.0278(4) Uani 1 1 d . . . . .
H30A H 0.668887 -0.161165 0.218771 0.042 Uiso 1 1 calc R U . . .
H30B H 0.680816 -0.058497 0.182525 0.042 Uiso 1 1 calc R U . . .
H30C H 0.616835 -0.088266 0.181059 0.042 Uiso 1 1 calc R U . . .
C22 C 0.70116(6) -0.05716(12) 0.43260(7) 0.0150(3) Uani 1 1 d . . . . .
H22 H 0.703513 -0.132822 0.432012 0.018 Uiso 1 1 calc R U . . .
C21 C 0.72781(6) -0.06907(11) 0.54140(6) 0.0138(3) Uani 1 1 d . . . . .
C16 C 0.75299(6) -0.00682(11) 0.59430(6) 0.0130(3) Uani 1 1 d . . . . .
C17 C 0.76393(7) -0.05639(12) 0.65191(7) 0.0172(3) Uani 1 1 d . . . . .
H17 H 0.781261 -0.016811 0.688087 0.021 Uiso 1 1 calc R U . . .
C18 C 0.74963(7) -0.16269(13) 0.65640(7) 0.0200(3) Uani 1 1 d . . . . .
H18 H 0.756882 -0.194646 0.695737 0.024 Uiso 1 1 calc R U . . .
C19 C 0.72479(7) -0.22337(13) 0.60411(7) 0.0199(3) Uani 1 1 d . . . . .
H19 H 0.715014 -0.295940 0.607782 0.024 Uiso 1 1 calc R U . . .
C20 C 0.71449(7) -0.17660(12) 0.54662(7) 0.0177(3) Uani 1 1 d . . . . .
H20 H 0.698364 -0.217759 0.510752 0.021 Uiso 1 1 calc R U . . .
C9 C 0.60198(6) 0.58375(12) 0.35170(7) 0.0156(3) Uani 1 1 d . . . . .
C10 C 0.58427(7) 0.64410(13) 0.29603(7) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.56951(7) 0.75050(13) 0.29584(7) 0.0193(3) Uani 1 1 d . . . . .
H11 H 0.559188 0.788836 0.258249 0.023 Uiso 1 1 calc R U . . .
C12 C 0.56952(7) 0.80338(12) 0.35079(8) 0.0203(3) Uani 1 1 d . . . . .
C13 C 0.58785(7) 0.74766(12) 0.40496(8) 0.0192(3) Uani 1 1 d . . . . .
H13 H 0.589055 0.782767 0.442278 0.023 Uiso 1 1 calc R U . . .
C8 C 0.60508(7) 0.63875(12) 0.40675(7) 0.0167(3) Uani 1 1 d . . . . .
C14 C 0.55916(8) 0.63687(15) 0.18587(8) 0.0256(3) Uani 1 1 d . . . . .
H14A H 0.521568 0.667077 0.183156 0.038 Uiso 1 1 calc R U . . .
H14B H 0.555520 0.584879 0.152812 0.038 Uiso 1 1 calc R U . . .
H14C H 0.585140 0.694148 0.181920 0.038 Uiso 1 1 calc R U . . .
C15 C 0.54696(8) 0.91633(14) 0.34832(9) 0.0264(4) Uani 1 1 d . . . . .
H15A H 0.505187 0.915369 0.333021 0.040 Uiso 1 1 calc R U . . .
H15B H 0.562335 0.959241 0.320783 0.040 Uiso 1 1 calc R U . . .
H15C H 0.558771 0.947476 0.389538 0.040 Uiso 1 1 calc R U . . .
C7 C 0.62516(7) 0.58997(12) 0.46677(7) 0.0168(3) Uani 1 1 d . . . . .
H7 H 0.626460 0.635002 0.500706 0.020 Uiso 1 1 calc R U . . .
C6 C 0.66021(6) 0.45962(12) 0.54272(7) 0.0139(3) Uani 1 1 d . . . . .
C1 C 0.69207(6) 0.36402(11) 0.55565(6) 0.0124(2) Uani 1 1 d . . . . .
C2 C 0.70779(6) 0.32311(12) 0.61538(7) 0.0154(3) Uani 1 1 d . . . . .
H2 H 0.727054 0.256540 0.623867 0.018 Uiso 1 1 calc R U . . .
C3 C 0.69525(7) 0.37981(13) 0.66222(7) 0.0191(3) Uani 1 1 d . . . . .
H3 H 0.707128 0.352908 0.702946 0.023 Uiso 1 1 calc R U . . .
C4 C 0.66544(7) 0.47562(13) 0.65004(7) 0.0207(3) Uani 1 1 d . . . . .
H4 H 0.657868 0.514810 0.682527 0.025 Uiso 1 1 calc R U . . .
C5 C 0.64678(7) 0.51394(12) 0.59046(7) 0.0184(3) Uani 1 1 d . . . . .
H5 H 0.624723 0.577498 0.581965 0.022 Uiso 1 1 calc R U . . .
C31 C 0.59534(7) 0.19265(13) 0.51134(7) 0.0177(3) Uani 1 1 d . . . . .
C32 C 0.54770(8) 0.17581(19) 0.54059(10) 0.0348(5) Uani 1 1 d . . . . .
H32A H 0.532876 0.245195 0.548711 0.052 Uiso 1 1 calc R U . . .
H32B H 0.562499 0.136824 0.579250 0.052 Uiso 1 1 calc R U . . .
H32C H 0.516937 0.134526 0.512740 0.052 Uiso 1 1 calc R U . . .
O13 O 0.45259(11) 0.2335(3) 0.38679(12) 0.0584(8) Uani 0.75 1 d . . P A 1
O14 O 0.4729(3) 0.1425(6) 0.3678(4) 0.0437(16) Uani 0.25 1 d . . P B 2
O12 O 0.39873(8) 0.07405(15) 0.43542(11) 0.0511(5) Uani 1 1 d . . . . .
O11 O 0.49608(8) 0.40822(17) 0.46237(13) 0.0740(7) Uani 1 1 d . . . . .
O10 O 0.500000 0.42030(18) 0.250000 0.0248(4) Uani 1 2 d S T P . .
H9A H 0.5252(11) 0.259(2) 0.3618(12) 0.037 Uiso 1 1 d . U . . .
H9B H 0.5310(12) 0.326(2) 0.3221(13) 0.037 Uiso 1 1 d . U . . .
H13A H 0.4407(15) 0.175(3) 0.4035(16) 0.037 Uiso 0.75 1 d . U P C 1
H13B H 0.4605(16) 0.281(3) 0.4159(17) 0.037 Uiso 0.75 1 d . U P D 1
H14D H 0.481(5) 0.111(9) 0.350(5) 0.037 Uiso 0.25 1 d . U P E 2
H14E H 0.456(4) 0.101(9) 0.393(5) 0.037 Uiso 0.25 1 d . U P F 2
H11A H 0.528151 0.373800 0.471700 0.037 Uiso 1 1 d . U . . .
H10A H 0.471(3) 0.468(5) 0.250(4) 0.037 Uiso 0.5 1 d . U P . .
H10B H 0.521(4) 0.445(6) 0.255(5) 0.037 Uiso 0.5 1 d . U P . .
H11B H 0.505730 0.472349 0.449069 0.037 Uiso 1 1 d . U . G 2
H12A H 0.3654(16) 0.111(3) 0.4244(17) 0.079(11) Uiso 1 1 d . . . . .
H12B H 0.3895(18) 0.011(4) 0.4483(19) 0.102(14) Uiso 1 1 d . . . . .
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 O6 63.79(4) . . ?
O5 Dy1 O4 89.45(4) . 7_656 ?
O5 Dy1 O1 71.57(4) . . ?
O5 Dy1 O8 80.88(4) . . ?
O5 Dy1 O9 93.19(5) . . ?
O5 Dy1 N1 138.64(4) . . ?
O4 Dy1 O6 81.72(4) 7_656 . ?
O4 Dy1 O1 70.49(4) 7_656 . ?
O4 Dy1 O8 141.64(4) 7_656 . ?
O4 Dy1 O9 149.47(5) 7_656 . ?
O4 Dy1 N1 85.93(4) 7_656 . ?
O2 Dy1 O5 144.95(4) . . ?
O2 Dy1 O6 81.20(4) . . ?
O2 Dy1 O4 83.61(4) . 7_656 ?
O2 Dy1 O1 135.96(4) . . ?
O2 Dy1 O8 124.01(4) . . ?
O2 Dy1 O9 76.88(5) . . ?
O2 Dy1 N1 75.22(4) . . ?
O1 Dy1 O6 127.02(4) . . ?
O1 Dy1 N1 68.16(4) . . ?
O8 Dy1 O6 124.73(4) . . ?
O8 Dy1 O1 71.24(4) . . ?
O8 Dy1 O9 68.59(5) . . ?
O8 Dy1 N1 77.76(4) . . ?
O9 Dy1 O6 72.33(5) . . ?
O9 Dy1 O1 138.79(4) . . ?
O9 Dy1 N1 110.95(6) . . ?
N1 Dy1 O6 154.43(4) . . ?
O5 Ni1 O4 167.64(4) . . ?
O5 Ni1 O1 83.28(4) . . ?
O5 Ni1 O1 90.62(4) . 7_656 ?
O5 Ni1 O7 93.80(5) . . ?
O5 Ni1 N2 89.49(5) . . ?
O4 Ni1 O1 82.20(4) . 7_656 ?
O4 Ni1 O1 105.46(4) . . ?
O1 Ni1 O1 81.56(4) . 7_656 ?
O7 Ni1 O4 94.89(5) . . ?
O7 Ni1 O1 170.09(4) . 7_656 ?
O7 Ni1 O1 90.15(4) . . ?
N2 Ni1 O4 81.67(5) . . ?
N2 Ni1 O1 172.76(5) . . ?
N2 Ni1 O1 98.41(5) . 7_656 ?
N2 Ni1 O7 90.50(5) . . ?
Ni1 O5 Dy1 105.30(4) . . ?
C24 O5 Dy1 127.84(9) . . ?
C24 O5 Ni1 126.58(9) . . ?
C25 O6 Dy1 116.60(9) . . ?
C25 O6 C29 117.11(12) . . ?
C29 O6 Dy1 125.89(10) . . ?
Ni1 O4 Dy1 104.30(4) . 7_656 ?
C16 O4 Dy1 122.60(9) . 7_656 ?
C16 O4 Ni1 106.91(9) . . ?
C9 O2 Dy1 140.91(10) . . ?
C10 O3 C14 117.24(13) . . ?
Ni1 O1 Dy1 102.12(4) 7_656 . ?
Ni1 O1 Dy1 97.40(4) . . ?
Ni1 O1 Ni1 98.44(4) . 7_656 ?
C1 O1 Dy1 113.66(8) . . ?
C1 O1 Ni1 117.13(9) . 7_656 ?
C1 O1 Ni1 124.25(9) . . ?
C31 O7 Ni1 125.28(10) . . ?
C31 O8 Dy1 137.29(10) . . ?
Dy1 O9 H9A 127.8(19) . . ?
Dy1 O9 H9B 121(2) . . ?
H9A O9 H9B 110(3) . . ?
C22 N2 Ni1 127.77(10) . . ?
C22 N2 C21 122.57(13) . . ?
C21 N2 Ni1 109.58(9) . . ?
C7 N1 Dy1 128.83(10) . . ?
C7 N1 C6 119.02(13) . . ?
C6 N1 Dy1 112.09(9) . . ?
O5 C24 C25 117.19(13) . . ?
O5 C24 C23 124.65(13) . . ?
C23 C24 C25 118.16(13) . . ?
O6 C25 C24 112.62(13) . . ?
C26 C25 O6 125.18(14) . . ?
C26 C25 C24 122.18(14) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.79(14) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C30 120.10(14) . . ?
C28 C27 C26 118.62(14) . . ?
C28 C27 C30 121.29(15) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C23 122.28(14) . . ?
C23 C28 H28 118.9 . . ?
C24 C23 C28 118.95(13) . . ?
C24 C23 C22 123.50(13) . . ?
C28 C23 C22 117.55(13) . . ?
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 125.11(14) . . ?
N2 C22 H22 117.4 . . ?
C23 C22 H22 117.4 . . ?
C16 C21 N2 114.41(12) . . ?
C20 C21 N2 124.59(13) . . ?
C20 C21 C16 120.80(13) . . ?
O4 C16 C21 119.86(12) . . ?
O4 C16 C17 122.19(13) . . ?
C17 C16 C21 117.95(13) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.58(14) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.10(14) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.34(14) . . ?
C20 C19 H19 120.3 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.20(14) . . ?
C19 C20 H20 119.9 . . ?
O2 C9 C10 119.27(14) . . ?
O2 C9 C8 123.78(14) . . ?
C8 C9 C10 116.94(14) . . ?
O3 C10 C9 113.69(13) . . ?
C11 C10 O3 124.63(14) . . ?
C11 C10 C9 121.64(15) . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.05(15) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C15 119.84(15) . . ?
C13 C12 C11 118.17(14) . . ?
C13 C12 C15 121.92(16) . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C8 121.92(15) . . ?
C8 C13 H13 119.0 . . ?
C9 C8 C13 120.12(14) . . ?
C9 C8 C7 123.26(14) . . ?
C13 C8 C7 116.61(14) . . ?
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 127.80(14) . . ?
N1 C7 H7 116.1 . . ?
C8 C7 H7 116.1 . . ?
C1 C6 N1 116.49(12) . . ?
C5 C6 N1 124.14(13) . . ?
C5 C6 C1 119.31(13) . . ?
O1 C1 C6 119.69(13) . . ?
O1 C1 C2 120.77(13) . . ?
C2 C1 C6 119.53(13) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.00(14) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.56(14) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.97(14) . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.47(15) . . ?
C4 C5 H5 119.8 . . ?
O7 C31 O8 125.47(14) . . ?
O7 C31 C32 117.37(15) . . ?
O8 C31 C32 117.16(15) . . ?
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 . . ?
H13A O13 H13B 105(3) . . ?
H14D O14 H14E 108(10) . . ?
H12A O12 H12B 104(3) . . ?
H11A O11 H11B 102.5(2) . . ?
H10A O10 H10B 107(6) . . ?
H10A O10 H10B 12(10) . 2_655 ?
H10B O10 H10B 116(10) . 2_655 ?
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 O5 2.2568(11) . ?
Dy1 O6 2.5552(12) . ?
Dy1 O4 2.3859(11) 7_656 ?
Dy1 O2 2.2044(11) . ?
Dy1 O1 2.4091(11) . ?
Dy1 O8 2.3936(12) . ?
Dy1 O9 2.3990(14) . ?
Dy1 N1 2.4624(13) . ?
Ni1 O5 2.0086(11) . ?
Ni1 O4 2.0818(11) . ?
Ni1 O1 2.1006(11) . ?
Ni1 O1 2.1270(11) 7_656 ?
Ni1 O7 2.0788(12) . ?
Ni1 N2 2.0110(13) . ?
O5 C24 1.3289(17) . ?
O6 C25 1.3873(18) . ?
O6 C29 1.4293(19) . ?
O4 C16 1.3409(17) . ?
O2 C9 1.3065(18) . ?
O3 C10 1.382(2) . ?
O3 C14 1.4363(19) . ?
O1 C1 1.3630(17) . ?
O7 C31 1.265(2) . ?
O8 C31 1.2655(19) . ?
O9 H9A 0.78(3) . ?
O9 H9B 0.77(3) . ?
N2 C22 1.2909(19) . ?
N2 C21 1.4194(18) . ?
N1 C7 1.2980(19) . ?
N1 C6 1.4314(18) . ?
C24 C25 1.412(2) . ?
C24 C23 1.407(2) . ?
C25 C26 1.379(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.413(2) . ?
C27 C28 1.379(2) . ?
C27 C30 1.512(2) . ?
C28 H28 0.9500 . ?
C28 C23 1.415(2) . ?
C23 C22 1.449(2) . ?
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 1.418(2) . ?
C21 C20 1.399(2) . ?
C16 C17 1.406(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(2) . ?
C20 H20 0.9500 . ?
C9 C10 1.431(2) . ?
C9 C8 1.414(2) . ?
C10 C11 1.381(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.416(2) . ?
C12 C13 1.375(2) . ?
C12 C15 1.514(2) . ?
C13 H13 0.9500 . ?
C13 C8 1.425(2) . ?
C8 C7 1.448(2) . ?
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 1.413(2) . ?
C6 C5 1.400(2) . ?
C1 C2 1.400(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C31 C32 1.516(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O13 H13A 0.91(4) . ?
O13 H13B 0.87(4) . ?
O14 H14D 0.64(11) . ?
O14 H14E 0.94(11) . ?
O12 H12A 0.91(4) . ?
O12 H12B 0.89(4) . ?
O11 H11A 0.8662(18) . ?
O11 H11B 0.914(2) . ?
O10 H10A 0.93(6) . ?
O10 H10B 0.59(6) . ?
O10 H10B 0.59(6) 2_655 ?
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
C29 H29B O2 0.98 2.53 3.222(2) 127.7 .
C29 H29C O13 0.98 2.54 3.401(3) 146.4 2_655
C2 H2 O4 0.95 2.44 3.3022(19) 150.1 .
O9 H9A O13 0.78(3) 2.04(3) 2.759(3) 153(3) .
O9 H9A O14 0.78(3) 1.97(3) 2.732(7) 164(3) .
O9 H9B O10 0.77(3) 1.98(3) 2.752(2) 172(3) .
O13 H13A O12 0.91(4) 1.90(4) 2.793(3) 166(3) .
O13 H13B O11 0.87(4) 1.97(4) 2.798(4) 158(3) .
O14 H14E O12 0.94(11) 1.95(11) 2.832(8) 154(9) .
O11 H11A O8 0.8662(18) 1.9868(12) 2.830(2) 164.18(16) .
O10 H10A O3 0.93(6) 1.98(6) 2.899(2) 171(7) 2_655
O10 H10B O2 0.59(6) 2.67(9) 3.1316(14) 137(10) .
O10 H10B O3 0.59(6) 2.34(6) 2.899(2) 158(11) .
O11 H11B O11 0.914(2) 2.522(2) 2.842(5) 100.98(15) 5_666
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 10.28(19) . . . . ?
Dy1 O5 C24 C23 -170.11(11) . . . . ?
Dy1 O6 C25 C24 -11.66(16) . . . . ?
Dy1 O6 C25 C26 170.02(13) . . . . ?
Dy1 O4 C16 C21 -98.04(14) 7_656 . . . ?
Dy1 O4 C16 C17 82.81(15) 7_656 . . . ?
Dy1 O2 C9 C10 179.62(11) . . . . ?
Dy1 O2 C9 C8 -1.2(3) . . . . ?
Dy1 O1 C1 C6 -27.81(16) . . . . ?
Dy1 O1 C1 C2 152.15(11) . . . . ?
Dy1 O8 C31 O7 2.0(3) . . . . ?
Dy1 O8 C31 C32 -177.80(13) . . . . ?
Dy1 N1 C7 C8 -3.2(2) . . . . ?
Dy1 N1 C6 C1 19.67(15) . . . . ?
Dy1 N1 C6 C5 -157.62(12) . . . . ?
Ni1 O5 C24 C25 -162.89(10) . . . . ?
Ni1 O5 C24 C23 16.7(2) . . . . ?
Ni1 O4 C16 C21 22.02(15) . . . . ?
Ni1 O4 C16 C17 -157.13(12) . . . . ?
Ni1 O1 C1 C6 -145.74(11) . . . . ?
Ni1 O1 C1 C6 91.01(14) 7_656 . . . ?
Ni1 O1 C1 C2 34.22(18) . . . . ?
Ni1 O1 C1 C2 -89.03(14) 7_656 . . . ?
Ni1 O7 C31 O8 9.7(2) . . . . ?
Ni1 O7 C31 C32 -170.50(13) . . . . ?
Ni1 N2 C22 C23 0.3(2) . . . . ?
Ni1 N2 C21 C16 -16.91(15) . . . . ?
Ni1 N2 C21 C20 157.99(13) . . . . ?
O5 C24 C25 O6 2.6(2) . . . . ?
O5 C24 C25 C26 -179.05(14) . . . . ?
O5 C24 C23 C28 179.03(14) . . . . ?
O5 C24 C23 C22 -0.4(2) . . . . ?
O6 C25 C26 C27 177.79(15) . . . . ?
O4 C16 C17 C18 178.30(14) . . . . ?
O2 C9 C10 O3 0.1(2) . . . . ?
O2 C9 C10 C11 177.71(14) . . . . ?
O2 C9 C8 C13 -175.68(14) . . . . ?
O2 C9 C8 C7 4.2(2) . . . . ?
O3 C10 C11 C12 175.26(15) . . . . ?
O1 C1 C2 C3 175.96(14) . . . . ?
N2 C21 C16 O4 -4.25(19) . . . . ?
N2 C21 C16 C17 174.93(13) . . . . ?
N2 C21 C20 C19 -173.29(15) . . . . ?
N1 C6 C1 O1 4.9(2) . . . . ?
N1 C6 C1 C2 -175.02(13) . . . . ?
N1 C6 C5 C4 178.47(14) . . . . ?
C24 C25 C26 C27 -0.4(2) . . . . ?
C24 C23 C22 N2 -8.7(2) . . . . ?
C25 C24 C23 C28 -1.4(2) . . . . ?
C25 C24 C23 C22 179.18(14) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C25 C26 C27 C30 178.92(16) . . . . ?
C26 C27 C28 C23 0.4(2) . . . . ?
C27 C28 C23 C24 0.5(2) . . . . ?
C27 C28 C23 C22 -179.97(15) . . . . ?
C28 C23 C22 N2 171.83(15) . . . . ?
C23 C24 C25 O6 -177.07(13) . . . . ?
C23 C24 C25 C26 1.3(2) . . . . ?
C29 O6 C25 C24 175.16(15) . . . . ?
C29 O6 C25 C26 -3.2(2) . . . . ?
C30 C27 C28 C23 -179.01(16) . . . . ?
C22 N2 C21 C16 166.06(14) . . . . ?
C22 N2 C21 C20 -19.0(2) . . . . ?
C21 N2 C22 C23 176.76(14) . . . . ?
C21 C16 C17 C18 -0.9(2) . . . . ?
C16 C21 C20 C19 1.3(2) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 -1.4(2) . . . . ?
C20 C21 C16 O4 -179.37(14) . . . . ?
C20 C21 C16 C17 -0.2(2) . . . . ?
C9 C10 C11 C12 -2.1(2) . . . . ?
C9 C8 C7 N1 -1.7(3) . . . . ?
C10 C9 C8 C13 3.5(2) . . . . ?
C10 C9 C8 C7 -176.60(14) . . . . ?
C10 C11 C12 C13 3.7(2) . . . . ?
C10 C11 C12 C15 -173.27(15) . . . . ?
C11 C12 C13 C8 -1.7(2) . . . . ?
C12 C13 C8 C9 -2.0(2) . . . . ?
C12 C13 C8 C7 178.15(15) . . . . ?
C13 C8 C7 N1 178.13(15) . . . . ?
C8 C9 C10 O3 -179.20(13) . . . . ?
C8 C9 C10 C11 -1.6(2) . . . . ?
C14 O3 C10 C9 174.49(14) . . . . ?
C14 O3 C10 C11 -3.1(2) . . . . ?
C15 C12 C13 C8 175.24(15) . . . . ?
C7 N1 C6 C1 -162.90(14) . . . . ?
C7 N1 C6 C5 19.8(2) . . . . ?
C6 N1 C7 C8 179.85(15) . . . . ?
C6 C1 C2 C3 -4.1(2) . . . . ?
C1 C6 C5 C4 1.2(2) . . . . ?
C1 C2 C3 C4 2.1(2) . . . . ?
C2 C3 C4 C5 1.6(2) . . . . ?
C3 C4 C5 C6 -3.3(2) . . . . ?
C5 C6 C1 O1 -177.63(13) . . . . ?
C5 C6 C1 C2 2.4(2) . . . . ?
