#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/06/4340636.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_4340636
loop_
_publ_author_name
'Goura, Joydeb'
'Guillaume, Rogez'
'Rivière, Eric'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Hexanuclear, Heterometallic, Ni3Ln3 Complexes Possessing O-Capped Homo-
 and Heterometallic Structural Subunits: SMM Behavior of the Dysprosium
 Analogue.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7815
_journal_paper_doi               10.1021/ic403090z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C81 H120 Cl N6 Ni3 O27.5 Tb3'
_chemical_formula_sum            'C81 H120 Cl N6 Ni3 O27.5 Tb3'
_chemical_formula_weight         2306.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            4
_cell_length_a                   25.180(5)
_cell_length_b                   25.180(5)
_cell_length_c                   22.779(5)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.41
_cell_volume                     12508(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            88168
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    2.194
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         2.085
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7774
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0492P)²+44.1814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                6818
_reflns_number_total             7774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic403090z_si_001.cif
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 2281 2013-09-26 08:29:07Z andrius 

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C162 H240 Cl2 N12 Ni6 O55 Tb6'
_cod_original_formula_weight         4612.28
_cod_original_formula_moiety         'C162 H240 Cl2 N12 Ni6 O55 Tb6'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        12508(4)
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               4340636
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Tb1 Tb 0.585871(9) 0.239636(9) 0.426599(9) 0.01596(8) Uani 1 1 d .
Ni1 Ni 0.50061(2) 0.30848(2) 0.45001(2) 0.01682(13) Uani 1 1 d .
Cl1 Cl 0.6667 0.3333 0.62218(8) 0.0311(4) Uani 1 3 d S
O1 O 0.56495(13) 0.22602(13) 0.31277(12) 0.0195(6) Uani 1 1 d .
O2 O 0.51288(12) 0.25677(13) 0.39063(11) 0.0170(6) Uani 1 1 d .
O3 O 0.55475(13) 0.38465(13) 0.39992(12) 0.0188(6) Uani 1 1 d .
O4 O 0.62930(13) 0.50263(13) 0.40157(13) 0.0204(6) Uani 1 1 d .
O5 O 0.6667 0.3333 0.3838(2) 0.0182(10) Uani 1 3 d S
O6 O 0.67405(13) 0.26197(13) 0.47678(13) 0.0173(6) Uani 1 1 d DU
O7 O 0.52356(14) 0.19798(13) 0.50715(13) 0.0232(7) Uani 1 1 d .
O8 O 0.45716(13) 0.23246(13) 0.50531(13) 0.0231(6) Uani 1 1 d .
O9 O 0.61591(17) 0.33921(18) 0.60103(15) 0.0421(9) Uani 1 1 d .
O10 O 0.6667 0.3333 0.6848(2) 0.0351(14) Uani 1 3 d S
N1 N 0.42138(16) 0.29205(16) 0.40392(15) 0.0210(8) Uani 1 1 d .
N2 N 0.47608(16) 0.35771(17) 0.51181(15) 0.0227(8) Uani 1 1 d .
C1 C 0.5985(2) 0.2135(2) 0.26956(19) 0.0250(10) Uani 1 1 d .
H1A H 0.5808 0.1699 0.2652 0.037 Uiso 1 1 calc R
H1B H 0.6405 0.2311 0.2818 0.037 Uiso 1 1 calc R
H1C H 0.5969 0.2310 0.2327 0.037 Uiso 1 1 calc R
C2 C 0.50366(19) 0.20647(19) 0.30179(18) 0.0201(9) Uani 1 1 d .
C3 C 0.4695(2) 0.1699(2) 0.25572(18) 0.0244(10) Uani 1 1 d .
H3 H 0.4879 0.1582 0.2270 0.029 Uiso 1 1 calc R
C4 C 0.4071(2) 0.1504(2) 0.2525(2) 0.0286(10) Uani 1 1 d .
C5 C 0.3680(3) 0.1072(3) 0.2040(2) 0.0452(14) Uani 1 1 d .
H5A H 0.3597 0.0664 0.2127 0.068 Uiso 1 1 calc R
H5B H 0.3895 0.1204 0.1673 0.068 Uiso 1 1 calc R
H5C H 0.3300 0.1074 0.2013 0.068 Uiso 1 1 calc R
C6 C 0.3814(2) 0.1706(2) 0.2946(2) 0.0269(10) Uani 1 1 d .
H6 H 0.3402 0.1590 0.2916 0.032 Uiso 1 1 calc R
C7 C 0.41542(19) 0.20753(19) 0.34116(18) 0.0208(9) Uani 1 1 d .
C8 C 0.47695(19) 0.22471(18) 0.34561(18) 0.0195(9) Uani 1 1 d .
C9 C 0.38516(19) 0.2256(2) 0.3883(2) 0.0246(10) Uani 1 1 d .
H9A H 0.3448 0.2162 0.3748 0.030 Uiso 1 1 calc R
H9B H 0.3797 0.2013 0.4232 0.030 Uiso 1 1 calc R
C10 C 0.4338(2) 0.3278(2) 0.34871(19) 0.0244(9) Uani 1 1 d .
H10A H 0.3949 0.3201 0.3327 0.029 Uiso 1 1 calc R
H10B H 0.4515 0.3120 0.3207 0.029 Uiso 1 1 calc R
C11 C 0.4756(2) 0.3963(2) 0.35321(18) 0.0215(9) Uani 1 1 d .
C12 C 0.4568(2) 0.4360(2) 0.33106(19) 0.0240(10) Uani 1 1 d .
H12 H 0.4175 0.4196 0.3157 0.029 Uiso 1 1 calc R
C13 C 0.4948(2) 0.4989(2) 0.33129(18) 0.0229(9) Uani 1 1 d .
C14 C 0.4734(2) 0.5402(2) 0.3065(2) 0.0306(11) Uani 1 1 d .
H14A H 0.4341 0.5159 0.2883 0.046 Uiso 1 1 calc R
H14B H 0.5024 0.5671 0.2779 0.046 Uiso 1 1 calc R
H14C H 0.4701 0.5642 0.3376 0.046 Uiso 1 1 calc R
C15 C 0.5537(2) 0.5227(2) 0.35423(18) 0.0224(9) Uani 1 1 d .
H15 H 0.5802 0.5649 0.3547 0.027 Uiso 1 1 calc R
C16 C 0.57287(19) 0.48377(19) 0.37634(17) 0.0181(9) Uani 1 1 d .
C17 C 0.53420(19) 0.42020(19) 0.37622(17) 0.0186(9) Uani 1 1 d .
C18 C 0.6683(2) 0.56750(19) 0.4090(2) 0.0259(10) Uani 1 1 d .
H18A H 0.6785 0.5871 0.3713 0.039 Uiso 1 1 calc R
H18B H 0.7052 0.5754 0.4289 0.039 Uiso 1 1 calc R
H18C H 0.6474 0.5834 0.4319 0.039 Uiso 1 1 calc R
C19 C 0.3860(2) 0.3073(2) 0.4463(2) 0.0314(11) Uani 1 1 d .
H19A H 0.3574 0.3152 0.4246 0.038 Uiso 1 1 calc R
H19B H 0.3622 0.2722 0.4715 0.038 Uiso 1 1 calc R
C20 C 0.4255(3) 0.3615(4) 0.4833(3) 0.0625(19) Uani 1 1 d .
H20A H 0.4425 0.3981 0.4592 0.075 Uiso 1 1 calc R
H20B H 0.4004 0.3655 0.5134 0.075 Uiso 1 1 calc R
C21 C 0.4607(4) 0.3310(3) 0.5694(2) 0.077(3) Uani 1 1 d .
H21A H 0.4963 0.3330 0.5871 0.115 Uiso 1 1 calc R
H21B H 0.4287 0.2889 0.5664 0.115 Uiso 1 1 calc R
H21C H 0.4469 0.3532 0.5932 0.115 Uiso 1 1 calc R
C22 C 0.5241(3) 0.4215(3) 0.5220(3) 0.065(2) Uani 1 1 d .
H22A H 0.5075 0.4421 0.5446 0.098 Uiso 1 1 calc R
H22B H 0.5387 0.4420 0.4850 0.098 Uiso 1 1 calc R
H22C H 0.5574 0.4222 0.5431 0.098 Uiso 1 1 calc R
C23 C 0.4773(2) 0.19980(19) 0.5263(2) 0.0257(10) Uani 1 1 d .
C24 C 0.4442(3) 0.1596(2) 0.5800(2) 0.0361(12) Uani 1 1 d .
C25 C 0.3808(4) 0.1536(4) 0.5877(4) 0.094(3) Uani 1 1 d .
H25A H 0.3548 0.1306 0.5555 0.142 Uiso 1 1 calc R
H25B H 0.3851 0.1937 0.5884 0.142 Uiso 1 1 calc R
H25C H 0.3628 0.1328 0.6238 0.142 Uiso 1 1 calc R
C26 C 0.4357(3) 0.0961(2) 0.5725(3) 0.0516(16) Uani 1 1 d .
H26A H 0.4751 0.0990 0.5688 0.077 Uiso 1 1 calc R
H26B H 0.4119 0.0774 0.5378 0.077 Uiso 1 1 calc R
H26C H 0.4147 0.0715 0.6061 0.077 Uiso 1 1 calc R
C27 C 0.4842(4) 0.1901(3) 0.6326(2) 0.074(2) Uani 1 1 d .
H27A H 0.4642 0.1672 0.6673 0.111 Uiso 1 1 calc R
H27B H 0.4913 0.2311 0.6362 0.111 Uiso 1 1 calc R
H27C H 0.5227 0.1914 0.6278 0.111 Uiso 1 1 calc R
H111 H 0.676(2) 0.270(2) 0.5127(10) 0.025(13) Uiso 1 1 d D
O25 O 0.2808(4) 0.2808(4) 0.2500 0.186(7) Uani 1 2 d SU
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
O2 Tb1 O7 86.63(10) . .
O2 Tb1 O3 131.13(10) . 2_655
O7 Tb1 O3 105.68(10) . 2_655
O2 Tb1 O6 156.52(10) . .
O7 Tb1 O6 94.01(10) . .
O3 Tb1 O6 71.23(10) 2_655 .
O2 Tb1 O5 92.04(8) . .
O7 Tb1 O5 144.67(12) . .
O3 Tb1 O5 101.64(8) 2_655 .
O6 Tb1 O5 73.97(10) . .
O2 Tb1 O6 69.70(9) . 3_665
O7 Tb1 O6 74.78(10) . 3_665
O3 Tb1 O6 159.01(10) 2_655 3_665
O6 Tb1 O6 87.79(13) . 3_665
O5 Tb1 O6 71.72(10) . 3_665
O2 Tb1 O1 62.33(9) . .
O7 Tb1 O1 132.84(10) . .
O3 Tb1 O1 76.13(9) 2_655 .
O6 Tb1 O1 128.76(9) . .
O5 Tb1 O1 75.30(12) . .
O6 Tb1 O1 119.49(9) 3_665 .
O2 Tb1 O4 78.35(9) . 2_655
O7 Tb1 O4 70.53(10) . 2_655
O3 Tb1 O4 62.92(9) 2_655 2_655
O6 Tb1 O4 123.97(9) . 2_655
O5 Tb1 O4 143.56(12) . 2_655
O6 Tb1 O4 133.61(9) 3_665 2_655
O1 Tb1 O4 69.08(9) . 2_655
O2 Tb1 Ni1 34.32(7) . .
O7 Tb1 Ni1 69.35(7) . .
O3 Tb1 Ni1 162.54(7) 2_655 .
O6 Tb1 Ni1 125.00(7) . .
O5 Tb1 Ni1 90.20(2) . .
O6 Tb1 Ni1 37.80(7) 3_665 .
O1 Tb1 Ni1 94.84(6) . .
O4 Tb1 Ni1 100.01(6) 2_655 .
O2 Tb1 Ni1 165.59(7) . 2_655
O7 Tb1 Ni1 100.75(8) . 2_655
O3 Tb1 Ni1 34.98(7) 2_655 2_655
O6 Tb1 Ni1 36.30(7) . 2_655
O5 Tb1 Ni1 88.98(2) . 2_655
O6 Tb1 Ni1 124.04(7) 3_665 2_655
O1 Tb1 Ni1 104.18(6) . 2_655
O4 Tb1 Ni1 92.36(6) 2_655 2_655
Ni1 Tb1 Ni1 160.086(19) . 2_655
O2 Tb1 Tb1 128.87(7) . 2_655
O7 Tb1 Tb1 126.94(8) . 2_655
O3 Tb1 Tb1 80.78(7) 2_655 2_655
O6 Tb1 Tb1 37.07(7) . 2_655
O5 Tb1 Tb1 37.56(6) . 2_655
O6 Tb1 Tb1 82.51(7) 3_665 2_655
O1 Tb1 Tb1 100.11(6) . 2_655
O4 Tb1 Tb1 143.52(6) 2_655 2_655
Ni1 Tb1 Tb1 115.873(10) . 2_655
Ni1 Tb1 Tb1 55.418(10) 2_655 2_655
O2 Tb1 Tb1 73.64(7) . 3_665
O7 Tb1 Tb1 109.53(7) . 3_665
O3 Tb1 Tb1 138.03(7) 2_655 3_665
O6 Tb1 Tb1 84.10(7) . 3_665
O5 Tb1 Tb1 37.56(6) . 3_665
O6 Tb1 Tb1 34.78(7) 3_665 3_665
O1 Tb1 Tb1 95.43(6) . 3_665
O4 Tb1 Tb1 151.90(6) 2_655 3_665
Ni1 Tb1 Tb1 56.691(10) . 3_665
Ni1 Tb1 Tb1 114.621(10) 2_655 3_665
Tb1 Tb1 Tb1 60.0 2_655 3_665
O2 Ni1 O3 89.18(11) . .
O2 Ni1 O8 89.53(11) . .
O3 Ni1 O8 171.94(11) . .
O2 Ni1 N1 88.54(12) . .
O3 Ni1 N1 91.60(12) . .
O8 Ni1 N1 96.32(13) . .
O2 Ni1 O6 81.21(11) . 3_665
O3 Ni1 O6 80.19(11) . 3_665
O8 Ni1 O6 91.75(11) . 3_665
N1 Ni1 O6 166.91(13) . 3_665
O2 Ni1 N2 173.30(13) . .
O3 Ni1 N2 94.19(12) . .
O8 Ni1 N2 87.92(13) . .
N1 Ni1 N2 85.58(14) . .
O6 Ni1 N2 105.06(13) 3_665 .
O2 Ni1 Tb1 39.08(8) . .
O3 Ni1 Tb1 95.45(8) . .
O8 Ni1 Tb1 78.61(8) . .
N1 Ni1 Tb1 126.74(10) . .
O6 Ni1 Tb1 45.09(8) 3_665 .
N2 Ni1 Tb1 145.82(10) . .
O2 Ni1 Tb1 85.47(8) . 3_665
O3 Ni1 Tb1 39.89(8) . 3_665
O8 Ni1 Tb1 132.06(8) . 3_665
N1 Ni1 Tb1 131.07(10) . 3_665
O6 Ni1 Tb1 40.36(8) 3_665 3_665
N2 Ni1 Tb1 100.83(10) . 3_665
Tb1 Ni1 Tb1 67.893(11) . 3_665
O10 Cl1 O9 109.53(16) . 3_665
O10 Cl1 O9 109.53(16) . .
O9 Cl1 O9 109.41(16) 3_665 .
O10 Cl1 O9 109.53(16) . 2_655
O9 Cl1 O9 109.41(16) 3_665 2_655
O9 Cl1 O9 109.41(16) . 2_655
C2 O1 C1 118.2(3) . .
C2 O1 Tb1 109.8(2) . .
C1 O1 Tb1 127.1(2) . .
C8 O2 Ni1 129.1(2) . .
C8 O2 Tb1 122.4(2) . .
Ni1 O2 Tb1 106.60(11) . .
C17 O3 Ni1 123.0(2) . .
C17 O3 Tb1 127.2(2) . 3_665
Ni1 O3 Tb1 105.12(11) . 3_665
C16 O4 C18 116.3(3) . .
C16 O4 Tb1 115.6(2) . 3_665
C18 O4 Tb1 128.1(2) . 3_665
Tb1 O5 Tb1 104.87(12) 2_655 .
Tb1 O5 Tb1 104.87(12) 2_655 3_665
Tb1 O5 Tb1 104.87(12) . 3_665
Ni1 O6 Tb1 103.34(11) 2_655 .
Ni1 O6 Tb1 97.11(11) 2_655 2_655
Tb1 O6 Tb1 108.15(11) . 2_655
C23 O7 Tb1 133.6(3) . .
C23 O8 Ni1 129.2(3) . .
C10 N1 C19 111.4(3) . .
C10 N1 C9 107.6(3) . .
C19 N1 C9 109.5(3) . .
C10 N1 Ni1 114.3(3) . .
C19 N1 Ni1 104.9(3) . .
C9 N1 Ni1 109.1(3) . .
C21 N2 C22 104.4(5) . .
C21 N2 C20 113.1(5) . .
C22 N2 C20 105.3(5) . .
C21 N2 Ni1 114.5(3) . .
C22 N2 Ni1 114.6(3) . .
C20 N2 Ni1 104.8(3) . .
C3 C2 O1 125.9(4) . .
C3 C2 C8 121.3(4) . .
O1 C2 C8 112.7(4) . .
C2 C3 C4 119.5(4) . .
C6 C4 C3 118.9(4) . .
C6 C4 C5 120.8(4) . .
C3 C4 C5 120.3(4) . .
C4 C6 C7 122.0(4) . .
C6 C7 C8 118.9(4) . .
C6 C7 C9 120.6(4) . .
C8 C7 C9 120.4(4) . .
O2 C8 C7 123.8(4) . .
O2 C8 C2 116.9(4) . .
C7 C8 C2 119.3(4) . .
N1 C9 C7 112.9(3) . .
N1 C10 C11 116.7(4) . .
C17 C11 C12 119.5(4) . .
C17 C11 C10 120.3(4) . .
C12 C11 C10 120.0(4) . .
C13 C12 C11 122.0(4) . .
C12 C13 C15 118.2(4) . .
C12 C13 C14 120.7(4) . .
C15 C13 C14 121.1(4) . .
C16 C15 C13 120.3(4) . .
O4 C16 C15 124.9(4) . .
O4 C16 C17 113.8(4) . .
C15 C16 C17 121.3(4) . .
O3 C17 C11 122.7(4) . .
O3 C17 C16 118.7(4) . .
C11 C17 C16 118.6(4) . .
C20 C19 N1 113.2(4) . .
N2 C20 C19 113.2(5) . .
O8 C23 O7 124.9(4) . .
O8 C23 C24 118.1(4) . .
O7 C23 C24 117.0(4) . .
C27 C24 C26 109.5(5) . .
C27 C24 C25 110.9(6) . .
C26 C24 C25 108.5(5) . .
C27 C24 C23 107.0(4) . .
C26 C24 C23 110.5(4) . .
C25 C24 C23 110.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.243(3) .
Tb1 O7 2.299(3) .
Tb1 O3 2.299(3) 2_655
Tb1 O6 2.303(3) .
Tb1 O5 2.420(2) .
Tb1 O6 2.433(3) 3_665
Tb1 O1 2.634(3) .
Tb1 O4 2.654(3) 2_655
Tb1 Ni1 3.4090(8) .
Tb1 Ni1 3.4604(9) 2_655
Tb1 Tb1 3.8361(8) 2_655
Tb1 Tb1 3.8362(8) 3_665
Ni1 O2 2.006(3) .
Ni1 O3 2.055(3) .
Ni1 O8 2.087(3) .
Ni1 N1 2.104(4) .
Ni1 O6 2.105(3) 3_665
Ni1 N2 2.160(4) .
Ni1 Tb1 3.4604(9) 3_665
Cl1 O10 1.426(6) .
Cl1 O9 1.441(4) 3_665
Cl1 O9 1.441(4) .
Cl1 O9 1.441(4) 2_655
O1 C2 1.388(5) .
O1 C1 1.432(5) .
O2 C8 1.339(5) .
O3 C17 1.351(5) .
O3 Tb1 2.299(3) 3_665
O4 C16 1.378(5) .
O4 C18 1.434(5) .
O4 Tb1 2.654(3) 3_665
O5 Tb1 2.420(2) 2_655
O5 Tb1 2.420(2) 3_665
O6 Ni1 2.105(3) 2_655
O6 Tb1 2.433(3) 2_655
O7 C23 1.267(5) .
O8 C23 1.256(5) .
N1 C10 1.486(6) .
N1 C19 1.488(6) .
N1 C9 1.495(5) .
N2 C21 1.436(7) .
N2 C22 1.468(7) .
N2 C20 1.475(7) .
C2 C3 1.378(6) .
C2 C8 1.403(6) .
C3 C4 1.395(7) .
C4 C6 1.388(7) .
C4 C5 1.516(6) .
C6 C7 1.388(6) .
C7 C8 1.388(6) .
C7 C9 1.512(6) .
C10 C11 1.509(6) .
C11 C17 1.387(6) .
C11 C12 1.398(6) .
C12 C13 1.382(7) .
C13 C15 1.393(6) .
C13 C14 1.501(6) .
C15 C16 1.386(6) .
C16 C17 1.397(6) .
C19 C20 1.486(8) .
C23 C24 1.539(6) .
C24 C27 1.506(9) .
C24 C26 1.514(7) .
C24 C25 1.538(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.013 3983 518 ' '
