#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:30:58 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302658 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/92/7719204.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_7719204
loop_
_publ_author_name
'Dutta, Biswarup'
'Tarannum, Ibtesham'
'Jagličić, Zvonko'
'Singh, Saurabh Kumar'
'Ray, Debashis'
_publ_section_title
;
 Varying anion coordination in new families of dinuclear
 NiIILnIII complexes: zero-field slow relaxation of
 magnetization and theoretical validations.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13166
_journal_page_last               13183
_journal_paper_doi               10.1039/d4dt03529a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C34 H36 N2 Ni O11 Tb, Cl, 5(H2 O)'
_chemical_formula_sum            'C34 H46 Cl N2 Ni O16 Tb'
_chemical_formula_weight         991.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-11 deposited with the CCDC.	2025-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                104.400(9)
_cell_angle_beta                 92.825(12)
_cell_angle_gamma                100.121(9)
_cell_formula_units_Z            2
_cell_length_a                   11.348(3)
_cell_length_b                   13.020(3)
_cell_length_c                   13.672(4)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.381
_cell_measurement_theta_min      2.276
_cell_volume                     1917.0(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41489
_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         26.463
_diffrn_reflns_theta_min         1.832
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    2.465
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1095 before and 0.0864 after correction.
The Ratio of minimum to maximum transmission is 0.7294.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       needle
_exptl_crystal_F_000             1004.0
_refine_diff_density_max         0.646
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         7898
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+1.8644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7199
_reflns_number_total             7898
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03529a2.cif
_cod_data_source_block           biswarup_0m_a_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7719201--7719206.cif.'
_cod_original_cell_volume        1916.9(9)
_cod_database_code               7719204
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 O6-H6
 0.87 with sigma of 0.01
 C15-H3
 1.925334 with sigma of 0.02
 Ni1-H3
 2.765169 with sigma of 0.02
 C30-H6
 1.923302 with sigma of 0.02
 Ni1-H6
 2.781029 with sigma of 0.02
3.a Free rotating group:
 O2W(H2WA,H2WB), O4W(H4WA,H4WB), O3W(H3WA,H3WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB)
3.b Rotating group:
 O1W(H1WA,H1WB)
3.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C30(H30A,H30B)
3.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C20(H20), C18(H18), C23(H23), C9(H9), C12(H12), C4(H4),
 C5(H5), C19(H19), C3(H3A), C11(H11), C28(H28), C25(H25), C26(H26), C27(H27)
3.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C22(H22A,H22B,H22C), C32(H32A,H32B,H32C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Tb1 Tb 0.25649(2) 0.33568(2) 0.72684(2) 0.00970(6) Uani 1 1 d . . . . .
Ni1 Ni 0.25698(4) 0.23748(3) 0.47151(3) 0.00862(9) Uani 1 1 d D . . . .
Cl1 Cl 0.22863(10) 0.75203(8) 1.06227(7) 0.0304(2) Uani 1 1 d . . . . .
O4 O 0.1894(2) 0.35216(17) 0.56969(16) 0.0107(5) Uani 1 1 d . . . . .
O3 O 0.4014(2) 0.35939(18) 0.46369(17) 0.0119(5) Uani 1 1 d D . . . .
O1 O 0.3251(2) 0.21118(17) 0.60128(16) 0.0103(5) Uani 1 1 d . . . . .
O6 O 0.1099(2) 0.11068(18) 0.46582(17) 0.0121(5) Uani 1 1 d D . . . .
O7 O 0.0857(2) 0.18303(18) 0.66168(17) 0.0131(5) Uani 1 1 d . . . . .
O5 O 0.2048(2) 0.51594(18) 0.72752(17) 0.0153(5) Uani 1 1 d . . . . .
O10 O 0.4256(2) 0.44351(18) 0.66699(17) 0.0139(5) Uani 1 1 d . . . . .
O1W O 0.2502(2) 0.3933(2) 0.90265(17) 0.0196(5) Uani 1 1 d . . . . .
H1WA H 0.177383 0.372482 0.918456 0.029 Uiso 1 1 d GR . . . .
H1WB H 0.262235 0.464172 0.921828 0.029 Uiso 1 1 d GR . . . .
O8 O 0.0453(2) 0.33095(19) 0.75650(18) 0.0199(5) Uani 1 1 d . . . . .
O2 O 0.3070(2) 0.17598(18) 0.77937(17) 0.0159(5) Uani 1 1 d . . . . .
O2W O 0.0684(3) 0.3471(2) 1.0133(2) 0.0314(7) Uani 1 1 d . . . . .
H2WA H -0.005382 0.321340 0.986647 0.047 Uiso 1 1 d G . . . .
H2WB H 0.065102 0.408114 1.056176 0.047 Uiso 1 1 d G . . . .
N1 N 0.3511(2) 0.1281(2) 0.39585(19) 0.0105(5) Uani 1 1 d . . . . .
O9 O 0.4636(2) 0.3945(2) 0.80376(18) 0.0198(5) Uani 1 1 d . . . . .
O4W O 0.1132(3) 0.5479(2) 1.1490(2) 0.0325(7) Uani 1 1 d . . . . .
H4WA H 0.061650 0.580590 1.183159 0.049 Uiso 1 1 d G . . . .
H4WB H 0.154042 0.590836 1.117800 0.049 Uiso 1 1 d G . . . .
N2 N 0.1599(2) 0.2736(2) 0.3600(2) 0.0109(5) Uani 1 1 d . . . . .
O3W O 0.3950(3) 0.5763(2) 1.0104(2) 0.0293(6) Uani 1 1 d . . . . .
H3WA H 0.436114 0.589586 1.069122 0.044 Uiso 1 1 d G . . . .
H3WB H 0.439317 0.603689 0.969460 0.044 Uiso 1 1 d G . . . .
C16 C 0.1782(3) 0.4449(2) 0.5504(2) 0.0105(6) Uani 1 1 d . . . . .
O5W O 0.1909(3) 0.8704(3) 0.8843(3) 0.0449(8) Uani 1 1 d . . . . .
H5WA H 0.204533 0.840309 0.932831 0.067 Uiso 1 1 d G . . . .
H5WB H 0.114095 0.868452 0.874579 0.067 Uiso 1 1 d G . . . .
C17 C 0.1844(3) 0.5361(3) 0.6334(2) 0.0127(7) Uani 1 1 d . . . . .
C8 C 0.3677(3) 0.0447(3) 0.4247(2) 0.0116(6) Uani 1 1 d . . . . .
H8 H 0.400204 -0.008579 0.379112 0.014 Uiso 1 1 calc R . . . .
C10 C 0.4322(3) 0.0879(3) 0.1305(3) 0.0212(8) Uani 1 1 d . . . . .
H10 H 0.420011 0.033543 0.068039 0.025 Uiso 1 1 calc R . . . .
C13 C 0.4705(3) 0.2473(3) 0.3143(3) 0.0134(7) Uani 1 1 d . . . . .
C1 C 0.3258(3) 0.1104(2) 0.6059(2) 0.0100(6) Uani 1 1 d . . . . .
C14 C 0.4000(3) 0.1451(3) 0.3057(2) 0.0121(6) Uani 1 1 d . . . . .
C20 C 0.1400(3) 0.5587(3) 0.4404(3) 0.0160(7) Uani 1 1 d . . . . .
H20 H 0.122724 0.566686 0.374327 0.019 Uiso 1 1 calc R . . . .
C6 C 0.3402(3) 0.0262(2) 0.5221(2) 0.0102(6) Uani 1 1 d . . . . .
C34 C -0.1227(3) 0.1892(3) 0.6783(3) 0.0206(8) Uani 1 1 d . . . . .
H34A H -0.166659 0.243410 0.664879 0.031 Uiso 1 1 calc GR . . . .
H34B H -0.151818 0.165993 0.737203 0.031 Uiso 1 1 calc GR . . . .
H34C H -0.135699 0.126724 0.618912 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.1706(3) 0.6349(3) 0.6208(3) 0.0148(7) Uani 1 1 d . . . . .
H18 H 0.175612 0.695040 0.677968 0.018 Uiso 1 1 calc R . . . .
C23 C 0.1352(3) 0.3665(3) 0.3633(2) 0.0128(7) Uani 1 1 d . . . . .
H23 H 0.100494 0.376795 0.302597 0.015 Uiso 1 1 calc R . . . .
C9 C 0.3808(3) 0.0656(3) 0.2150(3) 0.0166(7) Uani 1 1 d . . . . .
H9 H 0.333034 -0.003448 0.210462 0.020 Uiso 1 1 calc R . . . .
C2 C 0.3157(3) 0.0869(3) 0.7006(2) 0.0126(7) Uani 1 1 d . . . . .
C12 C 0.5192(3) 0.2680(3) 0.2285(3) 0.0183(7) Uani 1 1 d . . . . .
H12 H 0.565774 0.337321 0.232375 0.022 Uiso 1 1 calc R . . . .
C21 C 0.1560(3) 0.4571(2) 0.4524(2) 0.0114(6) Uani 1 1 d . . . . .
C4 C 0.3270(3) -0.0973(3) 0.6286(3) 0.0152(7) Uani 1 1 d . . . . .
H4 H 0.324419 -0.168404 0.635773 0.018 Uiso 1 1 calc R . . . .
C22 C 0.1744(3) 0.5922(3) 0.8144(3) 0.0192(7) Uani 1 1 d . . . . .
H22A H 0.091296 0.600757 0.802382 0.029 Uiso 1 1 calc GR . . . .
H22B H 0.228804 0.662203 0.824906 0.029 Uiso 1 1 calc GR . . . .
H22C H 0.182636 0.565352 0.874807 0.029 Uiso 1 1 calc GR . . . .
C5 C 0.3429(3) -0.0768(3) 0.5354(3) 0.0135(7) Uani 1 1 d . . . . .
H5 H 0.355721 -0.132840 0.479852 0.016 Uiso 1 1 calc R . . . .
C19 C 0.1491(3) 0.6457(3) 0.5228(3) 0.0179(7) Uani 1 1 d . . . . .
H19 H 0.140678 0.713905 0.513160 0.022 Uiso 1 1 calc R . . . .
O6W O 0.6008(3) 0.2049(3) 0.7261(3) 0.0579(11) Uani 1 1 d . . . . .
H6WA H 0.549328 0.246505 0.744835 0.087 Uiso 1 1 d G . . . .
H6WB H 0.653645 0.220495 0.778528 0.087 Uiso 1 1 d G . . . .
C15 C 0.5059(3) 0.3273(3) 0.4166(3) 0.0147(7) Uani 1 1 d D . . . .
H15A H 0.549701 0.294421 0.461435 0.018 Uiso 1 1 calc R . . . .
H15B H 0.560702 0.392041 0.408523 0.018 Uiso 1 1 calc R . . . .
C3 C 0.3147(3) -0.0148(3) 0.7123(3) 0.0143(7) Uani 1 1 d . . . . .
H3A H 0.305799 -0.028837 0.776728 0.017 Uiso 1 1 calc R . . . .
C33 C 0.0088(3) 0.2372(3) 0.6997(2) 0.0142(7) Uani 1 1 d . . . . .
C24 C 0.1210(3) 0.1853(3) 0.2729(2) 0.0131(7) Uani 1 1 d . . . . .
C30 C 0.0077(3) 0.0956(3) 0.3922(2) 0.0135(7) Uani 1 1 d D . . . .
H30A H -0.036286 0.155632 0.412620 0.016 Uiso 1 1 calc R . . . .
H30B H -0.048125 0.027048 0.389335 0.016 Uiso 1 1 calc R . . . .
C11 C 0.5008(3) 0.1883(3) 0.1367(3) 0.0230(8) Uani 1 1 d . . . . .
H11 H 0.535396 0.203132 0.078580 0.028 Uiso 1 1 calc R . . . .
C31 C 0.4998(3) 0.4432(3) 0.7390(3) 0.0145(7) Uani 1 1 d . . . . .
C29 C 0.0511(3) 0.0926(3) 0.2895(2) 0.0134(7) Uani 1 1 d . . . . .
C28 C 0.0207(3) 0.0006(3) 0.2092(3) 0.0178(7) Uani 1 1 d . . . . .
H28 H -0.028587 -0.062534 0.218651 0.021 Uiso 1 1 calc R . . . .
C25 C 0.1574(3) 0.1874(3) 0.1780(3) 0.0181(7) Uani 1 1 d . . . . .
H25 H 0.201394 0.251951 0.166799 0.022 Uiso 1 1 calc R . . . .
C26 C 0.1282(3) 0.0928(3) 0.0991(3) 0.0210(8) Uani 1 1 d . . . . .
H26 H 0.154302 0.092407 0.034070 0.025 Uiso 1 1 calc R . . . .
C27 C 0.0619(4) 0.0001(3) 0.1150(3) 0.0227(8) Uani 1 1 d . . . . .
H27 H 0.044172 -0.064333 0.061397 0.027 Uiso 1 1 calc R . . . .
C32 C 0.6275(3) 0.4995(4) 0.7462(4) 0.0356(11) Uani 1 1 d . . . . .
H32A H 0.650119 0.549101 0.813897 0.053 Uiso 1 1 calc GR . . . .
H32B H 0.636683 0.540409 0.694893 0.053 Uiso 1 1 calc GR . . . .
H32C H 0.679681 0.445976 0.734591 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.3431(4) 0.1687(3) 0.8794(3) 0.0312(10) Uani 1 1 d . . . . .
H7A H 0.425106 0.154696 0.881689 0.047 Uiso 1 1 calc GR . . . .
H7B H 0.288118 0.109600 0.895578 0.047 Uiso 1 1 calc GR . . . .
H7C H 0.340614 0.236919 0.928985 0.047 Uiso 1 1 calc GR . . . .
H3 H 0.433(2) 0.412(2) 0.5182(17) 0.047 Uiso 1 1 d DR . . . .
H6 H 0.078(2) 0.099(3) 0.5210(12) 0.047 Uiso 1 1 d DR . . . .
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'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 '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
O4 Tb1 Ni1 35.53(5) . . ?
O4 Tb1 O1 71.03(8) . . ?
O4 Tb1 O7 74.62(8) . . ?
O4 Tb1 O5 65.05(7) . . ?
O4 Tb1 O10 72.92(8) . . ?
O4 Tb1 O1W 145.87(8) . . ?
O4 Tb1 O8 82.60(8) . . ?
O4 Tb1 O2 130.68(7) . . ?
O4 Tb1 O9 124.89(8) . . ?
O4 Tb1 C33 75.76(8) . . ?
O4 Tb1 C31 99.05(9) . . ?
O1 Tb1 Ni1 35.51(5) . . ?
O1 Tb1 O7 73.50(8) . . ?
O1 Tb1 O5 130.81(7) . . ?
O1 Tb1 O10 75.44(8) . . ?
O1 Tb1 O1W 142.91(8) . . ?
O1 Tb1 O8 124.62(8) . . ?
O1 Tb1 O2 65.02(7) . . ?
O1 Tb1 O9 87.39(8) . . ?
O1 Tb1 C33 98.88(9) . . ?
O1 Tb1 C31 80.56(9) . . ?
O7 Tb1 Ni1 70.08(5) . . ?
O7 Tb1 O5 113.16(8) . . ?
O7 Tb1 O10 140.70(7) . . ?
O7 Tb1 O2 72.49(8) . . ?
O7 Tb1 C33 26.45(9) . . ?
O7 Tb1 C31 153.98(9) . . ?
O5 Tb1 Ni1 98.26(5) . . ?
O5 Tb1 C33 91.02(9) . . ?
O5 Tb1 C31 85.37(9) . . ?
O10 Tb1 Ni1 70.63(5) . . ?
O10 Tb1 O5 71.56(8) . . ?
O10 Tb1 O2 114.47(8) . . ?
O10 Tb1 C33 148.31(8) . . ?
O10 Tb1 C31 26.34(8) . . ?
O1W Tb1 Ni1 176.68(6) . . ?
O1W Tb1 O7 106.92(8) . . ?
O1W Tb1 O5 84.19(8) . . ?
O1W Tb1 O10 112.38(8) . . ?
O1W Tb1 O8 73.13(8) . . ?
O1W Tb1 O2 79.52(8) . . ?
O1W Tb1 O9 72.60(9) . . ?
O1W Tb1 C33 91.14(9) . . ?
O1W Tb1 C31 92.48(9) . . ?
O8 Tb1 Ni1 105.51(6) . . ?
O8 Tb1 O7 52.54(8) . . ?
O8 Tb1 O5 70.78(8) . . ?
O8 Tb1 O10 141.07(8) . . ?
O8 Tb1 O2 104.46(8) . . ?
O8 Tb1 C33 26.18(9) . . ?
O8 Tb1 C31 152.98(9) . . ?
O2 Tb1 Ni1 98.03(5) . . ?
O2 Tb1 O5 163.71(7) . . ?
O2 Tb1 C33 89.70(9) . . ?
O2 Tb1 C31 94.89(9) . . ?
O9 Tb1 Ni1 109.03(6) . . ?
O9 Tb1 O7 146.87(8) . . ?
O9 Tb1 O5 99.85(8) . . ?
O9 Tb1 O10 52.44(8) . . ?
O9 Tb1 O8 145.20(8) . . ?
O9 Tb1 O2 74.95(8) . . ?
O9 Tb1 C33 159.23(9) . . ?
O9 Tb1 C31 26.10(9) . . ?
C33 Tb1 Ni1 86.59(7) . . ?
C33 Tb1 C31 174.61(9) . . ?
C31 Tb1 Ni1 89.95(7) . . ?
O4 Ni1 Tb1 41.51(6) . . ?
O4 Ni1 O3 87.96(9) . . ?
O4 Ni1 O6 95.16(9) . . ?
O4 Ni1 N1 168.59(10) . . ?
O4 Ni1 N2 86.16(10) . . ?
O3 Ni1 Tb1 92.77(6) . . ?
O3 Ni1 O6 175.16(9) . . ?
O1 Ni1 Tb1 41.53(6) . . ?
O1 Ni1 O4 83.03(9) . . ?
O1 Ni1 O3 95.83(9) . . ?
O1 Ni1 O6 88.23(9) . . ?
O1 Ni1 N1 86.92(10) . . ?
O1 Ni1 N2 167.55(10) . . ?
O6 Ni1 Tb1 92.02(6) . . ?
N1 Ni1 Tb1 128.26(7) . . ?
N1 Ni1 O3 87.69(10) . . ?
N1 Ni1 O6 89.90(10) . . ?
N2 Ni1 Tb1 127.35(8) . . ?
N2 Ni1 O3 89.91(10) . . ?
N2 Ni1 O6 86.61(10) . . ?
N2 Ni1 N1 104.38(11) . . ?
Ni1 O4 Tb1 102.97(9) . . ?
C16 O4 Tb1 124.21(19) . . ?
C16 O4 Ni1 122.3(2) . . ?
Ni1 O3 H3 121.3(16) . . ?
C15 O3 Ni1 118.15(18) . . ?
C15 O3 H3 103.7(15) . . ?
Ni1 O1 Tb1 102.96(9) . . ?
C1 O1 Tb1 122.79(19) . . ?
C1 O1 Ni1 119.46(19) . . ?
Ni1 O6 H6 122.7(16) . . ?
C30 O6 Ni1 118.01(18) . . ?
C30 O6 H6 105.1(15) . . ?
C33 O7 Tb1 93.43(19) . . ?
C17 O5 Tb1 116.74(18) . . ?
C17 O5 C22 116.6(3) . . ?
C22 O5 Tb1 125.8(2) . . ?
C31 O10 Tb1 93.6(2) . . ?
Tb1 O1W H1WA 109.9 . . ?
Tb1 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 104.1 . . ?
C33 O8 Tb1 94.9(2) . . ?
C2 O2 Tb1 115.82(18) . . ?
C2 O2 C7 115.2(3) . . ?
C7 O2 Tb1 128.5(2) . . ?
H2WA O2W H2WB 104.5 . . ?
C8 N1 Ni1 123.4(2) . . ?
C8 N1 C14 118.6(3) . . ?
C14 N1 Ni1 118.0(2) . . ?
C31 O9 Tb1 95.4(2) . . ?
H4WA O4W H4WB 109.5 . . ?
C23 N2 Ni1 125.2(2) . . ?
C23 N2 C24 120.7(3) . . ?
C24 N2 Ni1 114.1(2) . . ?
H3WA O3W H3WB 109.5 . . ?
O4 C16 C17 118.2(3) . . ?
O4 C16 C21 123.8(3) . . ?
C21 C16 C17 118.0(3) . . ?
H5WA O5W H5WB 109.4 . . ?
O5 C17 C16 113.9(3) . . ?
C18 C17 O5 123.9(3) . . ?
C18 C17 C16 122.3(3) . . ?
N1 C8 H8 117.8 . . ?
N1 C8 C6 124.5(3) . . ?
C6 C8 H8 117.8 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C14 C13 C15 120.8(3) . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C15 120.5(3) . . ?
O1 C1 C6 123.9(3) . . ?
O1 C1 C2 118.1(3) . . ?
C2 C1 C6 117.9(3) . . ?
C13 C14 N1 116.0(3) . . ?
C9 C14 N1 122.5(3) . . ?
C9 C14 C13 121.5(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.9(3) . . ?
C1 C6 C8 122.5(3) . . ?
C5 C6 C8 117.5(3) . . ?
C5 C6 C1 119.6(3) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
N2 C23 H23 117.5 . . ?
N2 C23 C21 124.9(3) . . ?
C21 C23 H23 117.5 . . ?
C10 C9 H9 120.4 . . ?
C14 C9 C10 119.1(3) . . ?
C14 C9 H9 120.4 . . ?
O2 C2 C1 113.8(3) . . ?
C3 C2 O2 124.1(3) . . ?
C3 C2 C1 122.1(3) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C16 C21 C20 119.3(3) . . ?
C16 C21 C23 122.3(3) . . ?
C20 C21 C23 118.0(3) . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
H6WA O6W H6WB 104.5 . . ?
O3 C15 C13 111.5(3) . . ?
O3 C15 H15A 109.3 . . ?
O3 C15 H15B 109.3 . . ?
C13 C15 H15A 109.3 . . ?
C13 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
O7 C33 Tb1 60.12(17) . . ?
O7 C33 C34 120.3(3) . . ?
O8 C33 Tb1 58.92(18) . . ?
O8 C33 O7 118.7(3) . . ?
O8 C33 C34 121.0(3) . . ?
C34 C33 Tb1 175.4(2) . . ?
C29 C24 N2 116.2(3) . . ?
C25 C24 N2 122.2(3) . . ?
C25 C24 C29 121.4(3) . . ?
O6 C30 H30A 109.8 . . ?
O6 C30 H30B 109.8 . . ?
O6 C30 C29 109.4(3) . . ?
H30A C30 H30B 108.2 . . ?
C29 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
O10 C31 Tb1 60.06(17) . . ?
O10 C31 C32 120.4(3) . . ?
O9 C31 Tb1 58.51(17) . . ?
O9 C31 O10 118.6(3) . . ?
O9 C31 C32 121.0(3) . . ?
C32 C31 Tb1 179.5(3) . . ?
C24 C29 C30 119.8(3) . . ?
C28 C29 C24 118.6(3) . . ?
C28 C29 C30 121.6(3) . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.4(3) . . ?
C27 C28 H28 119.8 . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.7(3) . . ?
C26 C25 H25 120.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
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 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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
Tb1 Ni1 3.4066(11) . ?
Tb1 O4 2.317(2) . ?
Tb1 O1 2.318(2) . ?
Tb1 O7 2.469(2) . ?
Tb1 O5 2.515(2) . ?
Tb1 O10 2.470(2) . ?
Tb1 O1W 2.342(2) . ?
Tb1 O8 2.443(3) . ?
Tb1 O2 2.508(2) . ?
Tb1 O9 2.437(2) . ?
Tb1 C33 2.842(4) . ?
Tb1 C31 2.845(4) . ?
Ni1 O4 2.031(2) . ?
Ni1 O3 2.099(2) . ?
Ni1 O1 2.030(2) . ?
Ni1 O6 2.115(2) . ?
Ni1 N1 2.037(3) . ?
Ni1 N2 2.033(3) . ?
O4 C16 1.324(4) . ?
O3 C15 1.452(4) . ?
O3 H3 0.889(10) . ?
O1 C1 1.331(4) . ?
O6 C30 1.450(4) . ?
O6 H6 0.887(9) . ?
O7 C33 1.268(4) . ?
O5 C17 1.393(4) . ?
O5 C22 1.446(4) . ?
O10 C31 1.265(4) . ?
O1W H1WA 0.8784 . ?
O1W H1WB 0.8780 . ?
O8 C33 1.259(4) . ?
O2 C2 1.395(4) . ?
O2 C7 1.438(4) . ?
O2W H2WA 0.8700 . ?
O2W H2WB 0.8701 . ?
N1 C8 1.284(4) . ?
N1 C14 1.427(4) . ?
O9 C31 1.257(4) . ?
O4W H4WA 0.8701 . ?
O4W H4WB 0.8699 . ?
N2 C23 1.280(4) . ?
N2 C24 1.422(4) . ?
O3W H3WA 0.8703 . ?
O3W H3WB 0.8697 . ?
C16 C17 1.412(4) . ?
C16 C21 1.404(4) . ?
O5W H5WA 0.8701 . ?
O5W H5WB 0.8702 . ?
C17 C18 1.374(4) . ?
C8 H8 0.9500 . ?
C8 C6 1.450(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.390(5) . ?
C10 C11 1.380(5) . ?
C13 C14 1.401(5) . ?
C13 C12 1.387(5) . ?
C13 C15 1.509(5) . ?
C1 C6 1.414(4) . ?
C1 C2 1.407(4) . ?
C14 C9 1.383(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.414(4) . ?
C20 C19 1.370(5) . ?
C6 C5 1.403(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C33 1.497(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(5) . ?
C23 H23 0.9500 . ?
C23 C21 1.445(4) . ?
C9 H9 0.9500 . ?
C2 C3 1.372(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.396(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C4 C3 1.393(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C5 H5 0.9500 . ?
C19 H19 0.9500 . ?
O6W H6WA 0.8700 . ?
O6W H6WB 0.8699 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C3 H3A 0.9500 . ?
C24 C29 1.398(5) . ?
C24 C25 1.387(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.504(5) . ?
C11 H11 0.9500 . ?
C31 C32 1.491(5) . ?
C29 C28 1.387(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(5) . ?
C27 H27 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
