#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:13:10 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/81/7058137.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_7058137
loop_
_publ_author_name
'Wen, He-Rui'
'Zhang, Jia-Li'
'Liang, Fu-Yong'
'Yang, Kai'
'Liu, Sui-Jun'
'Liao, Jin-Sheng'
'Liu, Cai-Ming'
_publ_section_title
;
 TbIII/3d--TbIII clusters derived from a 1,4,7-triazacyclononane-based
 hexadentate ligand with field-induced slow magnetic relaxation and
 oxygen-sensitive luminescence
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4067
_journal_paper_doi               10.1039/C8NJ05777J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C66 H84 Cl N6 Ni2 O10 Tb'
_chemical_formula_weight         1433.18
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc201xww
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.264(3)
_cell_angle_beta                 104.938(3)
_cell_angle_gamma                117.541(4)
_cell_formula_units_Z            2
_cell_length_a                   13.2418(5)
_cell_length_b                   14.0078(6)
_cell_length_c                   20.9681(5)
_cell_measurement_reflns_used    10815
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5400
_cell_measurement_theta_min      3.9320
_cell_volume                     3297.1(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36076
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    1.727
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         3.195
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         11607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0422P)²+14.5745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                8395
_reflns_number_total             11607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj05777j2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058136--7058139.cif.
;
_cod_original_cell_volume        3297.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7058137
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb 0.0000 0.5000 0.0000 0.02636(13) Uani 1 2 d S
Ni1 Ni -0.06273(7) 0.28174(6) 0.04601(4) 0.02650(19) Uani 1 1 d .
C16 C 0.1855(5) 0.3794(6) 0.0290(3) 0.0323(15) Uani 1 1 d .
C20 C -0.1525(6) 0.4606(5) 0.1607(3) 0.0336(15) Uani 1 1 d .
C19 C -0.0758(5) 0.4248(5) 0.1488(3) 0.0263(14) Uani 1 1 d .
C28 C 0.2407(5) 0.7511(5) 0.0878(3) 0.0300(15) Uani 1 1 d .
C25 C -0.0415(6) 0.3830(6) 0.2617(3) 0.0405(17) Uani 1 1 d .
H25 H -0.0032 0.3579 0.2955 0.049 Uiso 1 1 calc R
C9 C 0.1592(6) 0.2800(6) -0.0031(3) 0.0362(16) Uani 1 1 d .
C14 C 0.3065(6) 0.4572(6) 0.0603(3) 0.0389(17) Uani 1 1 d .
C18 C -0.0181(6) 0.3883(5) 0.2005(3) 0.0298(14) Uani 1 1 d .
C30 C 0.4375(6) 0.9027(6) 0.1109(4) 0.0448(18) Uani 1 1 d .
H30 H 0.5003 0.9499 0.0955 0.054 Uiso 1 1 calc R
C29 C 0.3347(6) 0.8228(5) 0.0648(3) 0.0343(15) Uani 1 1 d .
C31 C 0.4501(6) 0.9150(6) 0.1779(4) 0.0464(19) Uani 1 1 d .
C27 C 0.2517(6) 0.7602(5) 0.1564(3) 0.0366(16) Uani 1 1 d .
C33 C 0.3562(6) 0.8428(6) 0.1989(4) 0.0443(18) Uani 1 1 d .
H33 H 0.3632 0.8497 0.2442 0.053 Uiso 1 1 calc R
C23 C -0.1209(7) 0.4146(7) 0.2731(3) 0.0479(19) Uani 1 1 d .
C10 C 0.2501(7) 0.2588(6) -0.0058(4) 0.0457(18) Uani 1 1 d .
H10 H 0.2311 0.1927 -0.0284 0.055 Uiso 1 1 calc R
C22 C -0.1749(7) 0.4524(7) 0.2222(4) 0.049(2) Uani 1 1 d .
H22 H -0.2287 0.4735 0.2292 0.058 Uiso 1 1 calc R
C13 C 0.3943(6) 0.4311(7) 0.0567(4) 0.0479(19) Uani 1 1 d .
H13 H 0.4736 0.4816 0.0772 0.057 Uiso 1 1 calc R
C11 C 0.3688(7) 0.3333(7) 0.0240(4) 0.055(2) Uani 1 1 d .
C21 C -0.2063(7) 0.5086(7) 0.1078(4) 0.053(2) Uani 1 1 d .
H21A H -0.1458 0.5788 0.1038 0.079 Uiso 1 1 calc R
H21B H -0.2678 0.5163 0.1196 0.079 Uiso 1 1 calc R
H21C H -0.2398 0.4617 0.0660 0.079 Uiso 1 1 calc R
C24 C -0.1465(10) 0.4076(9) 0.3401(4) 0.078(3) Uani 1 1 d .
H24A H -0.1051 0.4790 0.3655 0.117 Uiso 1 1 calc R
H24B H -0.1199 0.3612 0.3641 0.117 Uiso 1 1 calc R
H24C H -0.2306 0.3781 0.3330 0.117 Uiso 1 1 calc R
C12 C 0.4673(8) 0.3077(9) 0.0199(6) 0.091(4) Uani 1 1 d .
H12A H 0.5151 0.3126 0.0641 0.136 Uiso 1 1 calc R
H12B H 0.5164 0.3590 -0.0038 0.136 Uiso 1 1 calc R
H12C H 0.4325 0.2354 -0.0033 0.136 Uiso 1 1 calc R
Tb2 Tb 0.5000 0.5000 0.5000 0.03797(15) Uani 1 2 d S
Ni2 Ni 0.61754(8) 0.64068(7) 0.40558(4) 0.0414(2) Uani 1 1 d .
O6 O 0.3143(4) 0.3616(4) 0.4913(2) 0.0458(13) Uani 1 1 d .
O4 O 0.5381(4) 0.4693(4) 0.4037(2) 0.0451(13) Uani 1 1 d .
O5 O 0.4705(4) 0.6229(4) 0.4362(2) 0.0423(12) Uani 1 1 d .
N6 N 0.6773(6) 0.8056(5) 0.4027(3) 0.0481(16) Uani 1 1 d .
N5 N 0.5472(6) 0.6210(5) 0.3028(3) 0.0448(15) Uani 1 1 d .
C52 C 0.4283(7) 0.6942(6) 0.4240(3) 0.0444(18) Uani 1 1 d .
C41 C 0.5044(6) 0.3990(6) 0.3480(3) 0.0433(18) Uani 1 1 d .
C59 C 0.1954(7) 0.3066(6) 0.4620(4) 0.0457(19) Uani 1 1 d .
N4 N 0.7736(6) 0.6703(5) 0.3865(3) 0.0496(16) Uani 1 1 d .
C49 C 0.4355(7) 0.5173(6) 0.2797(4) 0.051(2) Uani 1 1 d .
H49A H 0.3967 0.5160 0.2334 0.061 Uiso 1 1 calc R
H49B H 0.3830 0.5138 0.3055 0.061 Uiso 1 1 calc R
C42 C 0.5194(7) 0.3074(6) 0.3521(3) 0.0476(19) Uani 1 1 d .
C65 C -0.0060(7) 0.2505(7) 0.4619(4) 0.060(2) Uani 1 1 d .
H65 H -0.0582 0.2524 0.4836 0.072 Uiso 1 1 calc R
C60 C 0.1509(7) 0.2416(6) 0.3992(4) 0.050(2) Uani 1 1 d .
C48 C 0.4521(7) 0.4187(6) 0.2854(3) 0.0448(18) Uani 1 1 d .
C66 C 0.1155(7) 0.3083(6) 0.4932(4) 0.052(2) Uani 1 1 d .
C50 C 0.6373(8) 0.8481(6) 0.4503(4) 0.056(2) Uani 1 1 d .
H50A H 0.6765 0.9268 0.4543 0.067 Uiso 1 1 calc R
H50B H 0.6619 0.8290 0.4939 0.067 Uiso 1 1 calc R
C51 C 0.5048(8) 0.8054(7) 0.4303(4) 0.050(2) Uani 1 1 d .
C37 C 0.5237(8) 0.7148(6) 0.2922(4) 0.054(2) Uani 1 1 d .
H37A H 0.4537 0.7011 0.3055 0.065 Uiso 1 1 calc R
H37B H 0.5074 0.7219 0.2452 0.065 Uiso 1 1 calc R
C38 C 0.6297(8) 0.8209(6) 0.3324(4) 0.052(2) Uani 1 1 d .
H38A H 0.6923 0.8459 0.3108 0.063 Uiso 1 1 calc R
H38B H 0.6052 0.8762 0.3333 0.063 Uiso 1 1 calc R
C53 C 0.3049(8) 0.6563(7) 0.4053(4) 0.056(2) Uani 1 1 d .
C43 C 0.5773(9) 0.2855(7) 0.4186(4) 0.068(3) Uani 1 1 d .
H43A H 0.5223 0.2608 0.4446 0.101 Uiso 1 1 calc R
H43B H 0.6474 0.3512 0.4421 0.101 Uiso 1 1 calc R
H43C H 0.5988 0.2306 0.4112 0.101 Uiso 1 1 calc R
C40 C 0.8478(7) 0.7908(6) 0.3878(4) 0.057(2) Uani 1 1 d .
H40A H 0.9307 0.8126 0.4100 0.069 Uiso 1 1 calc R
H40B H 0.8414 0.8067 0.3424 0.069 Uiso 1 1 calc R
C62 C 0.0281(8) 0.1849(7) 0.3699(4) 0.062(2) Uani 1 1 d .
H62 H -0.0016 0.1417 0.3287 0.074 Uiso 1 1 calc R
C45 C 0.4238(9) 0.2503(7) 0.2330(4) 0.065(2) Uani 1 1 d .
C47 C 0.4142(8) 0.3435(7) 0.2295(4) 0.058(2) Uani 1 1 d .
H47 H 0.3810 0.3570 0.1881 0.069 Uiso 1 1 calc R
C58 C 0.4595(10) 0.8774(7) 0.4179(4) 0.066(3) Uani 1 1 d .
H58 H 0.5120 0.9514 0.4223 0.079 Uiso 1 1 calc R
C44 C 0.4782(8) 0.2344(7) 0.2948(4) 0.060(2) Uani 1 1 d .
H44 H 0.4875 0.1726 0.2980 0.072 Uiso 1 1 calc R
C39 C 0.8087(7) 0.8552(7) 0.4232(4) 0.055(2) Uani 1 1 d .
H39A H 0.8378 0.8580 0.4710 0.066 Uiso 1 1 calc R
H39B H 0.8427 0.9291 0.4131 0.066 Uiso 1 1 calc R
C63 C -0.0516(8) 0.1902(7) 0.3995(5) 0.066(3) Uani 1 1 d .
C34 C 0.8386(7) 0.6287(7) 0.4378(4) 0.053(2) Uani 1 1 d .
H34A H 0.9053 0.6322 0.4247 0.064 Uiso 1 1 calc R
H34B H 0.7856 0.5529 0.4391 0.064 Uiso 1 1 calc R
C35 C 0.7350(8) 0.6090(7) 0.3197(4) 0.057(2) Uani 1 1 d .
H35A H 0.7031 0.5319 0.3228 0.068 Uiso 1 1 calc R
H35B H 0.8028 0.6318 0.3026 0.068 Uiso 1 1 calc R
C54 C 0.2211(8) 0.5379(7) 0.4005(5) 0.078(3) Uani 1 1 d .
H54A H 0.2371 0.4967 0.3716 0.117 Uiso 1 1 calc R
H54B H 0.1406 0.5246 0.3827 0.117 Uiso 1 1 calc R
H54C H 0.2319 0.5163 0.4440 0.117 Uiso 1 1 calc R
C61 C 0.2336(8) 0.2346(8) 0.3645(4) 0.074(3) Uani 1 1 d .
H61A H 0.1882 0.1801 0.3258 0.110 Uiso 1 1 calc R
H61B H 0.2876 0.2155 0.3943 0.110 Uiso 1 1 calc R
H61C H 0.2780 0.3038 0.3512 0.110 Uiso 1 1 calc R
C36 C 0.6398(8) 0.6285(7) 0.2719(4) 0.059(2) Uani 1 1 d .
H36A H 0.6774 0.7000 0.2588 0.071 Uiso 1 1 calc R
H36B H 0.6019 0.5751 0.2321 0.071 Uiso 1 1 calc R
C64 C -0.1845(8) 0.1295(8) 0.3646(5) 0.090(4) Uani 1 1 d .
H64A H -0.2273 0.1137 0.3972 0.136 Uiso 1 1 calc R
H64B H -0.2044 0.0628 0.3393 0.136 Uiso 1 1 calc R
H64C H -0.2061 0.1738 0.3352 0.136 Uiso 1 1 calc R
C56 C 0.3374(11) 0.8415(9) 0.3990(5) 0.076(3) Uani 1 1 d .
C46 C 0.3750(12) 0.1661(9) 0.1711(5) 0.117(5) Uani 1 1 d .
H46A H 0.3288 0.1842 0.1349 0.175 Uiso 1 1 calc R
H46B H 0.3256 0.0953 0.1807 0.175 Uiso 1 1 calc R
H46C H 0.4401 0.1661 0.1590 0.175 Uiso 1 1 calc R
C55 C 0.2638(9) 0.7311(9) 0.3934(4) 0.074(3) Uani 1 1 d .
H55 H 0.1819 0.7055 0.3809 0.088 Uiso 1 1 calc R
C57 C 0.2898(13) 0.9224(11) 0.3850(7) 0.134(5) Uani 1 1 d .
H57A H 0.2401 0.9049 0.3397 0.202 Uiso 1 1 calc R
H57B H 0.3554 0.9948 0.3917 0.202 Uiso 1 1 calc R
H57C H 0.2441 0.9185 0.4147 0.202 Uiso 1 1 calc R
O1 O 0.0972(4) 0.4016(3) 0.0319(2) 0.0308(10) Uani 1 1 d .
Cl1 Cl 0.1342(7) 0.1129(3) 0.7983(2) 0.178(3) Uani 1 1 d .
O2 O -0.0598(4) 0.4229(3) 0.0878(2) 0.0309(10) Uani 1 1 d .
O3 O 0.1375(3) 0.6746(3) 0.0441(2) 0.0306(10) Uani 1 1 d .
N2 N -0.0405(5) 0.1570(4) 0.0101(3) 0.0325(12) Uani 1 1 d .
N3 N -0.0027(4) 0.2460(4) 0.1395(3) 0.0301(12) Uani 1 1 d .
N1 N -0.2295(4) 0.1577(4) 0.0459(3) 0.0308(12) Uani 1 1 d .
C17 C 0.0632(6) 0.3471(5) 0.1890(3) 0.0352(16) Uani 1 1 d .
H17A H 0.1247 0.4028 0.1730 0.042 Uiso 1 1 calc R
H17B H 0.1017 0.3326 0.2309 0.042 Uiso 1 1 calc R
C4 C 0.0180(6) 0.1197(5) 0.0683(4) 0.0387(17) Uani 1 1 d .
H4A H 0.0780 0.1071 0.0574 0.046 Uiso 1 1 calc R
H4B H -0.0412 0.0514 0.0768 0.046 Uiso 1 1 calc R
C15 C 0.3363(6) 0.5655(6) 0.0939(4) 0.0451(18) Uani 1 1 d .
H15A H 0.4202 0.6051 0.1164 0.068 Uiso 1 1 calc R
H15B H 0.2926 0.5547 0.1257 0.068 Uiso 1 1 calc R
H15C H 0.3153 0.6059 0.0611 0.068 Uiso 1 1 calc R
C5 C 0.0762(6) 0.2036(6) 0.1315(3) 0.0376(16) Uani 1 1 d .
H5A H 0.0938 0.1698 0.1701 0.045 Uiso 1 1 calc R
H5B H 0.1507 0.2630 0.1286 0.045 Uiso 1 1 calc R
C8 C 0.0320(6) 0.1966(5) -0.0374(3) 0.0380(16) Uani 1 1 d .
H8A H -0.0036 0.2283 -0.0710 0.046 Uiso 1 1 calc R
H8B H 0.0309 0.1353 -0.0599 0.046 Uiso 1 1 calc R
C7 C -0.2242(6) 0.1563(6) 0.1176(3) 0.0353(16) Uani 1 1 d .
H7A H -0.2906 0.0899 0.1226 0.042 Uiso 1 1 calc R
H7B H -0.2309 0.2174 0.1338 0.042 Uiso 1 1 calc R
C6 C -0.1083(6) 0.1627(6) 0.1584(3) 0.0386(16) Uani 1 1 d .
H6A H -0.0973 0.1806 0.2053 0.046 Uiso 1 1 calc R
H6B H -0.1129 0.0919 0.1521 0.046 Uiso 1 1 calc R
C2 C -0.2457(6) 0.0525(5) 0.0165(3) 0.0395(17) Uani 1 1 d .
H2A H -0.3274 0.0092 -0.0110 0.047 Uiso 1 1 calc R
H2B H -0.2311 0.0125 0.0522 0.047 Uiso 1 1 calc R
C3 C -0.1621(6) 0.0698(5) -0.0254(4) 0.0409(17) Uani 1 1 d .
H3A H -0.1602 0.0027 -0.0342 0.049 Uiso 1 1 calc R
H3B H -0.1910 0.0897 -0.0679 0.049 Uiso 1 1 calc R
C26 C 0.1532(7) 0.6828(7) 0.1825(4) 0.059(2) Uani 1 1 d .
H26A H 0.1759 0.7010 0.2301 0.089 Uiso 1 1 calc R
H26B H 0.1382 0.6099 0.1717 0.089 Uiso 1 1 calc R
H26C H 0.0823 0.6879 0.1626 0.089 Uiso 1 1 calc R
O9 O 0.064(2) 0.0623(11) 0.8334(10) 0.264(11) Uani 1 1 d .
C32 C 0.5630(7) 1.0044(7) 0.2259(4) 0.064(3) Uani 1 1 d .
H32A H 0.5518 1.0075 0.2692 0.096 Uiso 1 1 calc R
H32B H 0.5809 1.0729 0.2100 0.096 Uiso 1 1 calc R
H32C H 0.6277 0.9894 0.2289 0.096 Uiso 1 1 calc R
O8 O 0.244(3) 0.126(2) 0.8508(10) 0.43(2) Uani 1 1 d .
O7 O 0.1438(14) 0.0676(9) 0.7484(5) 0.198(6) Uani 1 1 d .
O10 O 0.1438(15) 0.2141(9) 0.7916(7) 0.216(7) Uani 1 1 d .
C1 C -0.3232(6) 0.1833(6) 0.0082(3) 0.0364(16) Uani 1 1 d .
H1A H -0.3041 0.2558 0.0255 0.044 Uiso 1 1 calc R
H1B H -0.3989 0.1323 0.0146 0.044 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
O3 Tb1 O3 180.00(17) 2_565 .
O3 Tb1 O2 75.74(15) 2_565 .
O3 Tb1 O2 104.26(15) . .
O3 Tb1 O2 104.26(15) 2_565 2_565
O3 Tb1 O2 75.74(15) . 2_565
O2 Tb1 O2 180.0(2) . 2_565
O3 Tb1 O1 75.15(15) 2_565 .
O3 Tb1 O1 104.85(15) . .
O2 Tb1 O1 74.53(15) . .
O2 Tb1 O1 105.47(15) 2_565 .
O3 Tb1 O1 104.85(15) 2_565 2_565
O3 Tb1 O1 75.15(15) . 2_565
O2 Tb1 O1 105.47(15) . 2_565
O2 Tb1 O1 74.53(15) 2_565 2_565
O1 Tb1 O1 180.0 . 2_565
O3 Tb1 Ni1 135.13(11) 2_565 2_565
O3 Tb1 Ni1 44.87(11) . 2_565
O2 Tb1 Ni1 134.87(10) . 2_565
O2 Tb1 Ni1 45.13(10) 2_565 2_565
O1 Tb1 Ni1 135.74(10) . 2_565
O1 Tb1 Ni1 44.26(10) 2_565 2_565
N2 Ni1 N3 85.2(2) . .
N2 Ni1 N1 84.6(2) . .
N3 Ni1 N1 85.1(2) . .
N2 Ni1 O1 92.23(19) . .
N3 Ni1 O1 101.75(18) . .
N1 Ni1 O1 172.22(19) . .
N2 Ni1 O3 101.57(19) . 2_565
N3 Ni1 O3 172.27(19) . 2_565
N1 Ni1 O3 91.73(18) . 2_565
O1 Ni1 O3 81.93(16) . 2_565
N2 Ni1 O2 172.18(19) . .
N3 Ni1 O2 92.23(18) . .
N1 Ni1 O2 102.55(18) . .
O1 Ni1 O2 81.07(16) . .
O3 Ni1 O2 81.57(16) 2_565 .
O1 C16 C9 120.8(6) . .
O1 C16 C14 120.0(6) . .
C9 C16 C14 119.2(6) . .
C22 C20 C19 118.8(6) . .
C22 C20 C21 121.8(6) . .
C19 C20 C21 119.3(6) . .
O2 C19 C20 120.5(5) . .
O2 C19 C18 120.6(6) . .
C20 C19 C18 118.9(6) . .
O3 C28 C29 120.3(6) . .
O3 C28 C27 119.9(6) . .
C29 C28 C27 119.8(5) . .
C23 C25 C18 121.0(6) . .
C10 C9 C16 120.0(7) . .
C10 C9 C8 119.5(6) . .
C16 C9 C8 120.4(6) . .
C13 C14 C16 118.3(7) . .
C13 C14 C15 121.9(7) . .
C16 C14 C15 119.8(6) . .
C25 C18 C19 120.4(6) . .
C25 C18 C17 119.2(6) . .
C19 C18 C17 120.3(6) . .
C31 C30 C29 123.0(7) . .
C30 C29 C28 118.7(6) . .
C30 C29 C1 120.7(6) . 2_565
C28 C29 C1 120.6(6) . 2_565
C30 C31 C33 116.9(6) . .
C30 C31 C32 121.0(7) . .
C33 C31 C32 122.1(7) . .
C33 C27 C28 118.1(6) . .
C33 C27 C26 121.1(6) . .
C28 C27 C26 120.8(6) . .
C31 C33 C27 123.7(7) . .
C22 C23 C25 117.9(6) . .
C22 C23 C24 121.7(7) . .
C25 C23 C24 120.5(7) . .
C9 C10 C11 122.0(7) . .
C23 C22 C20 122.9(7) . .
C11 C13 C14 122.7(7) . .
C13 C11 C10 117.7(7) . .
C13 C11 C12 121.5(8) . .
C10 C11 C12 120.7(8) . .
O6 Tb2 O6 180.0(2) . 2_666
O6 Tb2 O4 75.01(17) . 2_666
O6 Tb2 O4 104.99(17) 2_666 2_666
O6 Tb2 O4 104.99(17) . .
O6 Tb2 O4 75.01(17) 2_666 .
O4 Tb2 O4 180.00(8) 2_666 .
O6 Tb2 O5 74.45(17) . 2_666
O6 Tb2 O5 105.55(17) 2_666 2_666
O4 Tb2 O5 76.06(17) 2_666 2_666
O4 Tb2 O5 103.94(17) . 2_666
O6 Tb2 O5 105.55(17) . .
O6 Tb2 O5 74.45(17) 2_666 .
O4 Tb2 O5 103.94(17) 2_666 .
O4 Tb2 O5 76.06(17) . .
O5 Tb2 O5 180.0(2) 2_666 .
O6 Tb2 Ni2 44.88(11) . 2_666
O6 Tb2 Ni2 135.12(11) 2_666 2_666
O4 Tb2 Ni2 44.89(12) 2_666 2_666
O4 Tb2 Ni2 135.11(12) . 2_666
O5 Tb2 Ni2 44.57(13) 2_666 2_666
O5 Tb2 Ni2 135.43(13) . 2_666
N4 Ni2 N6 85.0(3) . .
N4 Ni2 N5 85.7(2) . .
N6 Ni2 N5 86.0(2) . .
N4 Ni2 O5 173.0(2) . .
N6 Ni2 O5 92.0(2) . .
N5 Ni2 O5 100.3(2) . .
N4 Ni2 O6 92.9(2) . 2_666
N6 Ni2 O6 101.7(2) . 2_666
N5 Ni2 O6 172.0(2) . 2_666
O5 Ni2 O6 81.61(18) . 2_666
N4 Ni2 O4 99.9(2) . .
N6 Ni2 O4 174.0(2) . .
N5 Ni2 O4 90.8(2) . .
O5 Ni2 O4 83.61(19) . .
O6 Ni2 O4 81.76(18) 2_666 .
C59 O6 Ni2 119.2(4) . 2_666
C59 O6 Tb2 152.0(4) . .
Ni2 O6 Tb2 85.90(15) 2_666 .
C41 O4 Ni2 123.0(4) . .
C41 O4 Tb2 146.9(5) . .
Ni2 O4 Tb2 85.66(16) . .
C52 O5 Ni2 121.0(5) . .
C52 O5 Tb2 150.5(5) . .
Ni2 O5 Tb2 85.69(17) . .
C50 N6 C39 110.9(6) . .
C50 N6 C38 111.6(6) . .
C39 N6 C38 111.5(6) . .
C50 N6 Ni2 109.5(5) . .
C39 N6 Ni2 104.7(5) . .
C38 N6 Ni2 108.4(4) . .
C49 N5 C37 110.7(6) . .
C49 N5 C36 112.9(6) . .
C37 N5 C36 111.3(6) . .
C49 N5 Ni2 110.2(4) . .
C37 N5 Ni2 103.5(4) . .
C36 N5 Ni2 107.9(4) . .
O5 C52 C51 121.4(7) . .
O5 C52 C53 119.7(7) . .
C51 C52 C53 118.9(7) . .
O4 C41 C42 120.8(6) . .
O4 C41 C48 119.6(7) . .
C42 C41 C48 119.6(6) . .
O6 C59 C66 121.7(7) . .
O6 C59 C60 119.1(7) . .
C66 C59 C60 119.1(7) . .
C35 N4 C34 111.0(6) . .
C35 N4 C40 111.9(6) . .
C34 N4 C40 110.9(6) . .
C35 N4 Ni2 104.5(5) . .
C34 N4 Ni2 109.2(5) . .
C40 N4 Ni2 109.0(5) . .
N5 C49 C48 114.1(6) . .
C41 C42 C44 119.2(7) . .
C41 C42 C43 120.6(7) . .
C44 C42 C43 120.2(7) . .
C63 C65 C66 121.9(9) . .
C62 C60 C59 118.4(8) . .
C62 C60 C61 120.6(7) . .
C59 C60 C61 121.0(7) . .
C47 C48 C41 118.6(7) . .
C47 C48 C49 120.9(7) . .
C41 C48 C49 120.6(6) . .
C65 C66 C59 120.2(8) . .
C65 C66 C34 120.1(8) . 2_666
C59 C66 C34 119.7(7) . 2_666
N6 C50 C51 113.5(6) . .
C58 C51 C52 120.4(8) . .
C58 C51 C50 119.5(8) . .
C52 C51 C50 120.1(7) . .
N5 C37 C38 111.5(6) . .
N6 C38 C37 111.2(6) . .
C55 C53 C52 118.6(8) . .
C55 C53 C54 121.4(8) . .
C52 C53 C54 119.9(7) . .
C39 C40 N4 111.7(7) . .
C63 C62 C60 122.6(8) . .
C47 C45 C44 117.6(7) . .
C47 C45 C46 121.3(8) . .
C44 C45 C46 121.1(8) . .
C45 C47 C48 122.6(7) . .
C51 C58 C56 121.6(9) . .
C45 C44 C42 122.3(8) . .
N6 C39 C40 110.9(6) . .
C65 C63 C62 117.6(8) . .
C65 C63 C64 121.7(10) . .
C62 C63 C64 120.6(9) . .
N4 C34 C66 113.2(6) . 2_666
N4 C35 C36 110.5(7) . .
N5 C36 C35 112.0(6) . .
C55 C56 C58 116.8(8) . .
C55 C56 C57 122.7(11) . .
C58 C56 C57 120.5(11) . .
C56 C55 C53 123.6(9) . .
C16 O1 Ni1 121.5(4) . .
C16 O1 Tb1 148.6(4) . .
Ni1 O1 Tb1 86.55(14) . .
O9 Cl1 O7 124.8(10) . .
O9 Cl1 O10 111.3(8) . .
O7 Cl1 O10 114.8(7) . .
O9 Cl1 O8 93.7(13) . .
O7 Cl1 O8 98.9(14) . .
O10 Cl1 O8 108.6(13) . .
C19 O2 Ni1 118.6(4) . .
C19 O2 Tb1 154.2(4) . .
Ni1 O2 Tb1 86.02(15) . .
C28 O3 Ni1 119.4(4) . 2_565
C28 O3 Tb1 152.7(4) . .
Ni1 O3 Tb1 86.36(14) 2_565 .
C3 N2 C8 110.1(5) . .
C3 N2 C4 111.4(5) . .
C8 N2 C4 111.9(5) . .
C3 N2 Ni1 105.5(4) . .
C8 N2 Ni1 109.3(4) . .
C4 N2 Ni1 108.4(4) . .
C5 N3 C17 111.2(5) . .
C5 N3 C6 112.0(5) . .
C17 N3 C6 110.7(5) . .
C5 N3 Ni1 104.7(4) . .
C17 N3 Ni1 109.5(4) . .
C6 N3 Ni1 108.6(4) . .
C1 N1 C7 111.6(5) . .
C1 N1 C2 112.0(5) . .
C7 N1 C2 110.1(5) . .
C1 N1 Ni1 109.5(4) . .
C7 N1 Ni1 104.6(4) . .
C2 N1 Ni1 108.8(4) . .
N3 C17 C18 111.8(5) . .
N2 C4 C5 111.9(5) . .
N3 C5 C4 110.6(5) . .
N2 C8 C9 112.4(5) . .
N1 C7 C6 110.6(5) . .
N3 C6 C7 112.5(5) . .
N1 C2 C3 111.9(5) . .
N2 C3 C2 110.1(5) . .
N1 C1 C29 111.9(5) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O3 2.268(4) 2_565
Tb1 O3 2.268(4) .
Tb1 O2 2.272(4) .
Tb1 O2 2.272(4) 2_565
Tb1 O1 2.282(4) .
Tb1 O1 2.282(4) 2_565
Tb1 Ni1 3.0099(8) 2_565
Ni1 N2 2.070(5) .
Ni1 N3 2.074(5) .
Ni1 N1 2.084(5) .
Ni1 O1 2.105(4) .
Ni1 O3 2.128(4) 2_565
Ni1 O2 2.138(4) .
C16 O1 1.357(7) .
C16 C9 1.391(9) .
C16 C14 1.422(9) .
C20 C22 1.388(9) .
C20 C19 1.396(9) .
C20 C21 1.495(9) .
C19 O2 1.351(7) .
C19 C18 1.400(9) .
C28 O3 1.359(7) .
C28 C29 1.396(9) .
C28 C27 1.407(9) .
C25 C23 1.385(10) .
C25 C18 1.391(9) .
C9 C10 1.380(9) .
C9 C8 1.505(9) .
C14 C13 1.389(9) .
C14 C15 1.499(10) .
C18 C17 1.502(9) .
C30 C31 1.373(10) .
C30 C29 1.393(9) .
C29 C1 1.496(9) 2_565
C31 C33 1.373(10) .
C31 C32 1.516(9) .
C27 C33 1.387(9) .
C27 C26 1.498(10) .
C23 C22 1.377(10) .
C23 C24 1.520(10) .
C10 C11 1.386(11) .
C13 C11 1.380(11) .
C11 C12 1.525(10) .
Tb2 O6 2.279(5) .
Tb2 O6 2.279(5) 2_666
Tb2 O4 2.288(5) 2_666
Tb2 O4 2.288(5) .
Tb2 O5 2.297(5) 2_666
Tb2 O5 2.297(5) .
Tb2 Ni2 3.0023(10) 2_666
Ni2 N4 2.059(7) .
Ni2 N6 2.074(6) .
Ni2 N5 2.075(5) .
Ni2 O5 2.113(5) .
Ni2 O6 2.124(4) 2_666
Ni2 O4 2.125(5) .
O6 C59 1.351(8) .
O6 Ni2 2.124(4) 2_666
O4 C41 1.359(8) .
O5 C52 1.348(8) .
N6 C50 1.480(10) .
N6 C39 1.480(10) .
N6 C38 1.506(9) .
N5 C49 1.472(9) .
N5 C37 1.489(9) .
N5 C36 1.492(10) .
C52 C51 1.392(10) .
C52 C53 1.405(11) .
C41 C42 1.385(10) .
C41 C48 1.411(10) .
C59 C66 1.390(11) .
C59 C60 1.415(10) .
N4 C35 1.475(9) .
N4 C34 1.493(9) .
N4 C40 1.506(9) .
C49 C48 1.496(10) .
C42 C44 1.387(10) .
C42 C43 1.515(10) .
C65 C63 1.378(12) .
C65 C66 1.386(11) .
C60 C62 1.392(11) .
C60 C61 1.499(12) .
C48 C47 1.390(10) .
C66 C34 1.509(11) 2_666
C50 C51 1.502(11) .
C51 C58 1.389(11) .
C37 C38 1.530(10) .
C53 C55 1.384(11) .
C53 C54 1.494(11) .
C40 C39 1.503(11) .
C62 C63 1.385(13) .
C45 C47 1.369(11) .
C45 C44 1.384(11) .
C45 C46 1.530(11) .
C58 C56 1.393(13) .
C63 C64 1.518(11) .
C34 C66 1.509(11) 2_666
C35 C36 1.528(11) .
C56 C55 1.379(13) .
C56 C57 1.529(13) .
Cl1 O9 1.284(11) .
Cl1 O7 1.285(9) .
Cl1 O10 1.374(10) .
Cl1 O8 1.52(3) .
O3 Ni1 2.128(4) 2_565
N2 C3 1.481(8) .
N2 C8 1.493(8) .
N2 C4 1.502(8) .
N3 C5 1.463(8) .
N3 C17 1.490(8) .
N3 C6 1.501(8) .
N1 C1 1.484(8) .
N1 C7 1.487(8) .
N1 C2 1.492(8) .
C4 C5 1.533(9) .
C7 C6 1.514(9) .
C2 C3 1.522(9) .
C1 C29 1.496(9) 2_565
