#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/31/4343128.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_4343128
loop_
_publ_author_name
'Su, Kongzhao'
'Jiang, Feilong'
'Qian, Jinjie'
'Chen, Lian'
'Pang, Jiandong'
'Bawaked, Salem M.'
'Mokhtar, Mohamed'
'Al-Thabaiti, Shaeel A'
'Hong, Maochun'
_publ_section_title
;
 Stepwise construction of extra-large heterometallic calixarene-based
 cages.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3183
_journal_page_last               3188
_journal_paper_doi               10.1021/ic502677g
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C286 H360 Cl4 N8 Na4 Ni24 O72 S24 Tb4'
_chemical_formula_weight         8109.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   23.3815(2)
_cell_length_b                   23.3815(2)
_cell_length_c                   61.3635(7)
_cell_measurement_temperature    100(2)
_cell_volume                     29052.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            94126
_diffrn_reflns_theta_full        73.39
_diffrn_reflns_theta_max         73.39
_diffrn_reflns_theta_min         3.61
_diffrn_standards_number         95132
_exptl_absorpt_coefficient_mu    4.445
_exptl_absorpt_correction_T_max  0.5553
_exptl_absorpt_correction_T_min  0.4701
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'hexagonal prism'
_exptl_crystal_density_diffrn    0.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       green
_exptl_crystal_F_000             7969
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.152
_refine_diff_density_min         -3.641
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         19492
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1455P)²+11.8418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2458
_reflns_number_gt                13596
_reflns_number_total             19492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502677g_si_002.cif
_cod_data_source_block           c:HMONC-5
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               4343128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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 0.3333 0.6667 0.642306(9) 0.04182(15) Uani 1 3 d S
Ni1 Ni 0.57736(4) 0.67487(4) 0.663699(14) 0.0444(2) Uani 1 1 d .
Cl1 Cl 0.55753(13) 0.83381(12) 0.63488(4) 0.0545(5) Uani 0.66 1 d P
S1 S 0.69071(8) 0.70482(9) 0.65478(3) 0.0679(4) Uani 1 1 d .
O1 O 0.55864(19) 0.5886(2) 0.64989(7) 0.0514(9) Uani 1 1 d .
N1 N 0.5850(2) 0.7587(2) 0.67729(8) 0.0511(11) Uani 1 1 d .
C1 C 0.6044(3) 0.5722(3) 0.65183(10) 0.0586(15) Uani 1 1 d .
Tb2 Tb 0.28839(5) 0.49187(5) 0.674430(16) 0.0454(2) Uani 0.33 1 d P
Ni2 Ni 0.47056(5) 0.52685(4) 0.663331(14) 0.0437(2) Uani 1 1 d .
S2 S 0.50407(10) 0.44598(8) 0.65392(3) 0.0629(4) Uani 1 1 d .
O3 O 0.45173(18) 0.62623(18) 0.60918(5) 0.0453(8) Uani 1 1 d .
N2 N 0.3777(2) 0.4701(3) 0.67661(8) 0.0548(12) Uani 1 1 d .
C2 C 0.6712(4) 0.6204(4) 0.65305(13) 0.0725(19) Uani 1 1 d .
Ni3 Ni 0.37093(4) 0.54413(4) 0.622564(13) 0.0404(2) Uani 1 1 d .
S3 S 0.36709(7) 0.49127(7) 0.58937(2) 0.0536(3) Uani 1 1 d .
O2 O 0.42817(7) 0.50615(7) 0.63327(2) 0.0495(9) Uani 1 1 d R
C3 C 0.72211(7) 0.60444(7) 0.65495(2) 0.087(3) Uani 1 1 d R
H3 H 0.7671 0.6381 0.6559 0.105 Uiso 1 1 calc R
Ni4 Ni 0.49867(4) 0.72039(4) 0.622759(13) 0.0398(2) Uani 1 1 d .
S4 S 0.55872(7) 0.75393(7) 0.58970(2) 0.0517(3) Uani 1 1 d .
O4 O 0.57666(18) 0.71233(19) 0.63401(6) 0.0473(8) Uani 1 1 d .
C4 C 0.70369(14) 0.53682(15) 0.65538(5) 0.102(3) Uani 1 1 d .
O5 O 0.47559(14) 0.61774(15) 0.66663(5) 0.0386(7) Uani 1 1 d R
C5 C 0.63845(14) 0.48822(15) 0.65478(5) 0.083(2) Uani 1 1 d R
H5 H 0.6266 0.4431 0.6557 0.100 Uiso 1 1 calc R
O6 O 0.5875(2) 0.6446(2) 0.69375(6) 0.0562(10) Uani 1 1 d .
C6 C 0.5890(4) 0.5060(4) 0.65278(11) 0.0698(19) Uani 1 1 d .
O7 O 0.5096(2) 0.5375(2) 0.69343(6) 0.0533(9) Uani 1 1 d .
C7 C 0.7602(6) 0.5197(7) 0.65764(18) 0.149(6) Uani 1 1 d U
O8 O 0.2487(6) 0.3699(7) 0.67056(18) 0.26(2) Uiso 0.33 1 d PR
C8 C 0.7999(6) 0.5540(7) 0.68178(18) 0.251(12) Uani 1 1 d RU
H8A H 0.8270 0.5346 0.6860 0.376 Uiso 1 1 calc R
H8B H 0.7671 0.5450 0.6932 0.376 Uiso 1 1 calc R
H8C H 0.8281 0.6018 0.6800 0.376 Uiso 1 1 calc R
O9 O 0.301(3) 0.567(3) 0.7045(10) 0.33(3) Uani 0.33 1 d PU
C9 C 0.8208(6) 0.5706(8) 0.6461(3) 0.177(7) Uani 1 1 d .
H9A H 0.8142 0.5643 0.6303 0.265 Uiso 1 1 calc R
H9B H 0.8587 0.5662 0.6504 0.265 Uiso 1 1 calc R
H9C H 0.8291 0.6148 0.6499 0.265 Uiso 1 1 calc R
O10 O 0.37554(16) 0.58691(16) 0.65276(6) 0.0407(7) Uani 1 1 d .
C10 C 0.7395(12) 0.4582(11) 0.6447(3) 0.236(10) Uani 1 1 d U
H10A H 0.6916 0.4354 0.6423 0.353 Uiso 1 1 calc R
H10B H 0.7511 0.4291 0.6526 0.353 Uiso 1 1 calc R
H10C H 0.7622 0.4698 0.6306 0.353 Uiso 1 1 calc R
O11 O 0.45153(16) 0.69207(16) 0.65283(6) 0.0398(7) Uani 1 1 d .
C11 C 0.4390(4) 0.4680(3) 0.62036(10) 0.0575(15) Uani 1 1 d .
O12 O 0.31145(11) 0.58203(13) 0.61562(4) 0.0395(7) Uani 1 1 d G
C12 C 0.47513(15) 0.43732(12) 0.62653(4) 0.0578(15) Uani 1 1 d G
O13 O 0.33333(16) 0.66666(19) 0.68163(4) 0.0519(15) Uani 1 3 d SG
C13 C 0.48521(17) 0.39716(13) 0.61192(5) 0.087(3) Uani 1 1 d G
H13 H 0.5104 0.3778 0.6166 0.105 Uiso 1 1 calc R
O14 O 0.5227(6) 0.8081(6) 0.63568(18) 0.037(2) Uani 0.33 1 d PU
C14 C 0.4606(6) 0.3845(4) 0.59120(13) 0.096(3) Uani 1 1 d .
C15 C 0.42554(16) 0.41429(12) 0.58483(4) 0.079(2) Uani 1 1 d G
H15 H 0.4087 0.4072 0.5704 0.095 Uiso 1 1 calc R
C16 C 0.4135(4) 0.4550(3) 0.59877(10) 0.0581(15) Uani 1 1 d .
C17 C 0.4686(9) 0.3365(7) 0.57543(15) 0.141(5) Uani 1 1 d U
C18 C 0.5286(9) 0.3301(9) 0.5828(2) 0.195(7) Uani 1 1 d U
H18A H 0.5393 0.3074 0.5714 0.292 Uiso 1 1 calc R
H18B H 0.5178 0.3046 0.5963 0.292 Uiso 1 1 calc R
H18C H 0.5668 0.3742 0.5852 0.292 Uiso 1 1 calc R
C19 C 0.4900(11) 0.3693(9) 0.55306(17) 0.236(12) Uani 1 1 d .
H19A H 0.5173 0.4172 0.5549 0.355 Uiso 1 1 calc R
H19B H 0.4509 0.3592 0.5444 0.355 Uiso 1 1 calc R
H19C H 0.5157 0.3526 0.5456 0.355 Uiso 1 1 calc R
C20 C 0.4096(9) 0.2698(7) 0.5787(3) 0.212(9) Uani 1 1 d U
H20A H 0.4118 0.2383 0.5687 0.319 Uiso 1 1 calc R
H20B H 0.3694 0.2719 0.5757 0.319 Uiso 1 1 calc R
H20C H 0.4086 0.2555 0.5937 0.319 Uiso 1 1 calc R
C21 C 0.4636(3) 0.6212(3) 0.58853(9) 0.0496(12) Uani 1 1 d .
C22 C 0.4289(3) 0.5628(3) 0.57608(9) 0.0537(13) Uani 1 1 d .
C23 C 0.4414(4) 0.5587(3) 0.55408(10) 0.071(2) Uani 1 1 d .
H23 H 0.4167 0.5182 0.5465 0.085 Uiso 1 1 calc R
C24 C 0.49029(16) 0.61451(16) 0.54322(3) 0.088(3) Uani 1 1 d G
C25 C 0.52403(15) 0.67268(15) 0.55437(3) 0.073(2) Uani 1 1 d G
H25 H 0.5560 0.7110 0.5469 0.088 Uiso 1 1 calc R
C26 C 0.5125(3) 0.6771(3) 0.57663(10) 0.0591(15) Uani 1 1 d .
C27 C 0.5072(8) 0.6085(6) 0.51859(14) 0.132(5) Uani 1 1 d U
C28 C 0.4450(7) 0.5582(11) 0.50729(16) 0.216(10) Uani 1 1 d .
H28A H 0.4129 0.5735 0.5072 0.324 Uiso 1 1 calc R
H28B H 0.4264 0.5160 0.5150 0.324 Uiso 1 1 calc R
H28C H 0.4554 0.5524 0.4922 0.324 Uiso 1 1 calc R
C29 C 0.5573(2) 0.5812(2) 0.51816(4) 0.326(18) Uani 1 1 d G
H29A H 0.5485 0.5530 0.5053 0.489 Uiso 1 1 calc R
H29B H 0.5517 0.5554 0.5314 0.489 Uiso 1 1 calc R
H29C H 0.6027 0.6184 0.5175 0.489 Uiso 1 1 calc R
C30 C 0.5396(10) 0.6733(9) 0.5089(3) 0.203(7) Uani 1 1 d U
H30A H 0.5118 0.6935 0.5108 0.304 Uiso 1 1 calc R
H30B H 0.5467 0.6697 0.4934 0.304 Uiso 1 1 calc R
H30C H 0.5822 0.7009 0.5161 0.304 Uiso 1 1 calc R
C31 C 0.6271(3) 0.7277(3) 0.62077(10) 0.0576(14) Uani 1 1 d .
C32 C 0.6279(3) 0.7486(3) 0.59928(10) 0.0565(14) Uani 1 1 d .
C33 C 0.6791(4) 0.7634(4) 0.58490(13) 0.079(2) Uani 1 1 d .
H33 H 0.6769 0.7771 0.5705 0.095 Uiso 1 1 calc R
C34 C 0.73419(11) 0.75839(17) 0.59130(6) 0.085(2) Uani 1 1 d G
C35 C 0.73578(10) 0.74060(17) 0.61277(6) 0.090(3) Uani 1 1 d G
H35 H 0.7733 0.7388 0.6178 0.108 Uiso 1 1 calc R
C36 C 0.6831(3) 0.7251(3) 0.62728(12) 0.0641(16) Uani 1 1 d .
C37 C 0.7893(6) 0.7722(7) 0.5749(2) 0.158(6) Uani 1 1 d DU
C38 C 0.8033(8) 0.8266(8) 0.5611(3) 0.172(6) Uani 1 1 d DU
H38A H 0.8056 0.8628 0.5698 0.258 Uiso 1 1 calc R
H38B H 0.7682 0.8128 0.5502 0.258 Uiso 1 1 calc R
H38C H 0.8456 0.8416 0.5537 0.258 Uiso 1 1 calc R
C39 C 0.74373(15) 0.7098(2) 0.55262(6) 0.286(13) Uani 1 1 d GU
C40 C 0.83019(12) 0.7441(2) 0.58187(7) 0.233(11) Uani 1 1 d G
H40A H 0.8382 0.7506 0.5976 0.349 Uiso 1 1 calc R
H40B H 0.8725 0.7662 0.5741 0.349 Uiso 1 1 calc R
H40C H 0.8072 0.6968 0.5785 0.349 Uiso 1 1 calc R
C41 C 0.4356(2) 0.6321(2) 0.65800(8) 0.0366(10) Uani 1 1 d .
C42 C 0.5502(3) 0.5910(3) 0.70294(9) 0.0482(12) Uani 1 1 d .
C43 C 0.5534(3) 0.5899(3) 0.72749(9) 0.0501(12) Uani 1 1 d .
C44 C 0.5958(2) 0.6462(2) 0.73867(4) 0.0673(17) Uani 1 1 d G
H44 H 0.6252 0.6852 0.7309 0.081 Uiso 1 1 calc R
C45 C 0.5111(4) 0.5330(3) 0.73851(10) 0.0630(16) Uani 1 1 d .
H45 H 0.4822 0.4939 0.7307 0.076 Uiso 1 1 calc R
C46 C 0.6504(8) 0.8131(7) 0.6778(3) 0.108(5) Uani 0.66 1 d P
C47 C 0.5496(10) 0.7460(7) 0.6984(2) 0.114(6) Uani 0.66 1 d P
C48 C 0.3527(13) 0.3975(13) 0.6789(3) 0.182(11) Uani 0.66 1 d P
C49 C 0.36913(15) 0.49666(17) 0.69687(3) 0.215(16) Uani 0.66 1 d PG
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O13 Tb1 O12 132.63(7) . 5_565
O13 Tb1 O12 132.63(9) . 3_665
O12 Tb1 O12 79.17(9) 5_565 3_665
O13 Tb1 O12 132.62(13) . .
O12 Tb1 O12 79.17(9) 5_565 .
O12 Tb1 O12 79.17(9) 3_665 .
O13 Tb1 O10 75.65(11) . 5_565
O12 Tb1 O10 65.12(9) 5_565 5_565
O12 Tb1 O10 144.13(10) 3_665 5_565
O12 Tb1 O10 96.54(9) . 5_565
O13 Tb1 O10 75.65(12) . 3_665
O12 Tb1 O10 96.54(9) 5_565 3_665
O12 Tb1 O10 65.12(9) 3_665 3_665
O12 Tb1 O10 144.13(10) . 3_665
O10 Tb1 O10 114.07(6) 5_565 3_665
O13 Tb1 O10 75.65(11) . .
O12 Tb1 O10 144.13(10) 5_565 .
O12 Tb1 O10 96.54(9) 3_665 .
O12 Tb1 O10 65.12(9) . .
O10 Tb1 O10 114.07(6) 5_565 .
O10 Tb1 O10 114.07(6) 3_665 .
O13 Tb1 O11 75.62(11) . 3_665
O12 Tb1 O11 64.91(10) 5_565 3_665
O12 Tb1 O11 96.95(9) 3_665 3_665
O12 Tb1 O11 143.87(9) . 3_665
O10 Tb1 O11 65.73(10) 5_565 3_665
O10 Tb1 O11 50.13(10) 3_665 3_665
O10 Tb1 O11 150.16(11) . 3_665
O13 Tb1 O11 75.62(12) . 5_565
O12 Tb1 O11 96.95(9) 5_565 5_565
O12 Tb1 O11 143.87(9) 3_665 5_565
O12 Tb1 O11 64.91(10) . 5_565
O10 Tb1 O11 50.13(10) 5_565 5_565
O10 Tb1 O11 150.16(11) 3_665 5_565
O10 Tb1 O11 65.73(10) . 5_565
O11 Tb1 O11 114.05(6) 3_665 5_565
O13 Tb1 O11 75.62(11) . .
O12 Tb1 O11 143.87(9) 5_565 .
O12 Tb1 O11 64.91(10) 3_665 .
O12 Tb1 O11 96.95(9) . .
O10 Tb1 O11 150.16(11) 5_565 .
O10 Tb1 O11 65.73(10) 3_665 .
O10 Tb1 O11 50.13(10) . .
O11 Tb1 O11 114.05(6) 3_665 .
O11 Tb1 O11 114.05(6) 5_565 .
O1 Ni1 O4 90.58(16) . .
O1 Ni1 O6 92.12(17) . .
O4 Ni1 O6 174.35(18) . .
O1 Ni1 N1 173.43(18) . .
O4 Ni1 N1 88.19(18) . .
O6 Ni1 N1 89.68(19) . .
O1 Ni1 O5 77.74(14) . .
O4 Ni1 O5 95.84(14) . .
O6 Ni1 O5 89.58(15) . .
N1 Ni1 O5 95.96(16) . .
O1 Ni1 S1 81.65(12) . .
O4 Ni1 S1 85.22(11) . .
O6 Ni1 S1 90.26(13) . .
N1 Ni1 S1 104.67(15) . .
O5 Ni1 S1 159.37(10) . .
O14 Cl1 Ni4 48.0(9) . .
O14 Cl1 Ni3 46.7(9) . 3_665
Ni4 Cl1 Ni3 80.11(8) . 3_665
O14 Cl1 Tb2 62.9(9) . 3_665
Ni4 Cl1 Tb2 90.31(9) . 3_665
Ni3 Cl1 Tb2 90.68(9) 3_665 3_665
C36 S1 C2 103.4(4) . .
C36 S1 Ni1 92.8(2) . .
C2 S1 Ni1 93.2(2) . .
C1 O1 Ni2 116.6(4) . .
C1 O1 Ni1 116.9(4) . .
Ni2 O1 Ni1 100.22(16) . .
C46 N1 C47 113.6(10) . .
C46 N1 Ni1 114.0(7) . .
C47 N1 Ni1 113.0(6) . .
C46 N1 Tb2 110.1(7) . 3_665
C47 N1 Tb2 71.8(7) . 3_665
Ni1 N1 Tb2 127.2(2) . 3_665
O1 C1 C2 121.1(6) . .
O1 C1 C6 121.9(6) . .
C2 C1 C6 117.0(6) . .
C49 Tb2 N1 125.68(14) . 5_565
C49 Tb2 C47 101.7(3) . 5_565
N1 Tb2 C47 36.5(5) 5_565 5_565
C49 Tb2 N2 35.96(15) . .
N1 Tb2 N2 127.73(17) 5_565 .
C47 Tb2 N2 126.0(4) 5_565 .
C49 Tb2 O14 124.5(3) . 5_565
N1 Tb2 O14 91.4(3) 5_565 5_565
C47 Tb2 O14 126.9(5) 5_565 5_565
N2 Tb2 O14 89.5(3) . 5_565
C49 Tb2 O9 73.5(14) . .
N1 Tb2 O9 99.8(14) 5_565 .
C47 Tb2 O9 65.6(15) 5_565 .
N2 Tb2 O9 107.9(14) . .
O14 Tb2 O9 145.9(15) 5_565 .
C49 Tb2 O11 150.27(13) . 5_565
N1 Tb2 O11 78.73(14) 5_565 5_565
C47 Tb2 O11 89.5(3) 5_565 5_565
N2 Tb2 O11 144.47(14) . 5_565
O14 Tb2 O11 63.9(3) 5_565 5_565
O9 Tb2 O11 86.7(14) . 5_565
C49 Tb2 O10 89.47(11) . .
N1 Tb2 O10 144.83(14) 5_565 .
C47 Tb2 O10 148.8(5) 5_565 .
N2 Tb2 O10 79.01(14) . .
O14 Tb2 O10 63.5(3) 5_565 .
O9 Tb2 O10 90.6(15) . .
O11 Tb2 O10 68.36(11) 5_565 .
C49 Tb2 O8 86.6(3) . .
N1 Tb2 O8 61.0(2) 5_565 .
C47 Tb2 O8 81.5(5) 5_565 .
N2 Tb2 O8 68.4(3) . .
O14 Tb2 O8 77.2(4) 5_565 .
O9 Tb2 O8 136.2(15) . .
O11 Tb2 O8 122.6(3) 5_565 .
O10 Tb2 O8 128.6(2) . .
C49 Tb2 Cl1 118.59(10) . 5_565
N1 Tb2 Cl1 84.45(14) 5_565 5_565
C47 Tb2 Cl1 120.9(5) 5_565 5_565
N2 Tb2 Cl1 82.65(14) . 5_565
O14 Tb2 Cl1 15.8(3) 5_565 5_565
O9 Tb2 Cl1 161.5(15) . 5_565
O11 Tb2 Cl1 76.45(10) 5_565 5_565
O10 Tb2 Cl1 76.30(10) . 5_565
O8 Tb2 Cl1 61.5(3) . 5_565
O1 Ni2 O7 92.79(17) . .
O1 Ni2 O2 90.07(13) . .
O7 Ni2 O2 174.16(13) . .
O1 Ni2 N2 174.68(18) . .
O7 Ni2 N2 89.07(19) . .
O2 Ni2 N2 88.53(15) . .
O1 Ni2 O5 77.99(14) . .
O7 Ni2 O5 89.65(14) . .
O2 Ni2 O5 95.93(9) . .
N2 Ni2 O5 97.05(18) . .
O1 Ni2 S2 81.31(12) . .
O7 Ni2 S2 90.65(12) . .
O2 Ni2 S2 84.75(6) . .
N2 Ni2 S2 103.65(16) . .
O5 Ni2 S2 159.29(10) . .
C6 S2 C12 105.3(2) . .
C6 S2 Ni2 93.5(2) . .
C12 S2 Ni2 93.46(9) . .
C21 O3 Ni3 115.7(4) . .
C21 O3 Ni4 117.2(3) . .
Ni3 O3 Ni4 125.11(17) . .
C49 N2 C48 110.2(7) . .
C49 N2 Ni2 113.0(3) . .
C48 N2 Ni2 117.0(10) . .
C49 N2 Tb2 68.4(2) . .
C48 N2 Tb2 111.0(11) . .
Ni2 N2 Tb2 126.3(2) . .
C1 C2 C3 122.5(6) . .
C1 C2 S1 117.2(5) . .
C3 C2 S1 120.0(5) . .
O14 Ni3 O12 77.8(3) 5_565 .
O14 Ni3 O2 98.5(3) 5_565 .
O12 Ni3 O2 173.38(9) . .
O14 Ni3 O3 168.3(4) 5_565 .
O12 Ni3 O3 91.07(13) . .
O2 Ni3 O3 92.18(12) . .
O14 Ni3 O10 78.9(3) 5_565 .
O12 Ni3 O10 81.93(12) . .
O2 Ni3 O10 91.99(10) . .
O3 Ni3 O10 95.93(14) . .
O14 Ni3 S3 100.2(3) 5_565 .
O12 Ni3 S3 101.07(8) . .
O2 Ni3 S3 84.94(5) . .
O3 Ni3 S3 85.50(10) . .
O10 Ni3 S3 176.67(10) . .
O14 Ni3 Cl1 15.6(3) 5_565 5_565
O12 Ni3 Cl1 90.27(10) . 5_565
O2 Ni3 Cl1 87.07(8) . 5_565
O3 Ni3 Cl1 174.26(12) . 5_565
O10 Ni3 Cl1 89.78(11) . 5_565
S3 Ni3 Cl1 88.77(7) . 5_565
C22 S3 C16 101.3(3) . .
C22 S3 Ni3 95.94(18) . .
C16 S3 Ni3 95.6(2) . .
C11 O2 Ni2 118.3(3) . .
C11 O2 Ni3 119.5(3) . .
Ni2 O2 Ni3 122.25(7) . .
C4 C3 C2 118.0(4) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
O14 Ni4 O4 98.9(3) . .
O14 Ni4 O12 77.3(3) . 3_665
O4 Ni4 O12 172.60(13) . 3_665
O14 Ni4 O11 78.9(3) . .
O4 Ni4 O11 91.50(13) . .
O12 Ni4 O11 81.59(11) 3_665 .
O14 Ni4 O3 166.7(4) . .
O4 Ni4 O3 93.48(16) . .
O12 Ni4 O3 89.87(13) 3_665 .
O11 Ni4 O3 95.93(14) . .
O14 Ni4 S4 100.6(3) . .
O4 Ni4 S4 84.92(11) . .
O12 Ni4 S4 101.94(8) 3_665 .
O11 Ni4 S4 176.27(10) . .
O3 Ni4 S4 85.36(10) . .
O14 Ni4 Cl1 15.8(3) . .
O4 Ni4 Cl1 87.27(13) . .
O12 Ni4 Cl1 90.07(9) 3_665 .
O11 Ni4 Cl1 89.80(11) . .
O3 Ni4 Cl1 174.20(12) . .
S4 Ni4 Cl1 88.98(7) . .
C26 S4 C32 101.2(3) . .
C26 S4 Ni4 95.3(2) . .
C32 S4 Ni4 95.90(19) . .
C31 O4 Ni1 118.0(4) . .
C31 O4 Ni4 118.8(4) . .
Ni1 O4 Ni4 122.97(17) . .
C5 C4 C3 121.01(13) . .
C5 C4 C7 121.4(6) . .
C3 C4 C7 117.5(6) . .
C41 O5 Ni1 123.9(3) . .
C41 O5 Ni2 124.2(3) . .
Ni1 O5 Ni2 96.32(11) . .
C4 C5 C6 119.4(4) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C42 O6 Ni1 128.1(4) . .
C1 C6 C5 122.0(7) . .
C1 C6 S2 116.4(4) . .
C5 C6 S2 121.3(5) . .
C42 O7 Ni2 127.6(4) . .
C9 C7 C10 103.6(12) . .
C9 C7 C4 109.8(9) . .
C10 C7 C4 106.9(13) . .
C9 C7 C8 87.8(8) . .
C10 C7 C8 138.2(10) . .
C4 C7 C8 106.6(5) . .
C46 O8 Tb2 90.3(6) 5_565 .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C41 O10 Ni3 112.5(3) . .
C41 O10 Tb2 130.7(3) . .
Ni3 O10 Tb2 102.80(13) . .
C41 O10 Tb1 97.0(3) . .
Ni3 O10 Tb1 100.28(13) . .
Tb2 O10 Tb1 109.58(12) . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C41 O11 Ni4 112.3(3) . .
C41 O11 Tb2 130.7(3) . 3_665
Ni4 O11 Tb2 102.83(13) . 3_665
C41 O11 Tb1 96.7(3) . .
Ni4 O11 Tb1 100.71(13) . .
Tb2 O11 Tb1 109.76(12) 3_665 .
O2 C11 C12 123.7(5) . .
O2 C11 C16 120.5(5) . .
C12 C11 C16 115.8(5) . .
Ni3 O12 Ni4 99.36(12) . 5_565
Ni3 O12 Tb1 107.69(10) . .
Ni4 O12 Tb1 108.01(9) 5_565 .
C13 C12 C11 121.0(3) . .
C13 C12 S2 119.83(9) . .
C11 C12 S2 119.1(3) . .
C14 C13 C12 123.1(3) . .
C14 C13 H13 118.4 . .
C12 C13 H13 118.4 . .
Cl1 O14 Ni3 117.7(11) . 3_665
Cl1 O14 Ni4 116.2(11) . .
Ni3 O14 Ni4 102.5(5) 3_665 .
Cl1 O14 Tb2 101.3(10) . 3_665
Ni3 O14 Tb2 110.1(5) 3_665 3_665
Ni4 O14 Tb2 109.0(5) . 3_665
C13 C14 C15 116.8(5) . .
C13 C14 C17 122.8(7) . .
C15 C14 C17 120.4(8) . .
C14 C15 C16 122.8(5) . .
C14 C15 H15 118.6 . .
C16 C15 H15 118.6 . .
C15 C16 C11 120.4(5) . .
C15 C16 S3 120.2(4) . .
C11 C16 S3 119.4(4) . .
C20 C17 C19 122.9(14) . .
C20 C17 C18 105.7(11) . .
C19 C17 C18 102.9(13) . .
C20 C17 C14 106.7(11) . .
C19 C17 C14 108.8(8) . .
C18 C17 C14 109.3(10) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 C22 124.2(5) . .
O3 C21 C26 121.2(5) . .
C22 C21 C26 114.6(5) . .
C23 C22 C21 123.4(6) . .
C23 C22 S3 118.8(5) . .
C21 C22 S3 117.8(4) . .
C22 C23 C24 119.9(6) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 119.0(3) . .
C25 C24 C27 121.3(5) . .
C23 C24 C27 119.7(6) . .
C24 C25 C26 121.6(3) . .
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 . .
C25 C26 C21 121.5(6) . .
C25 C26 S4 118.4(4) . .
C21 C26 S4 120.1(4) . .
C30 C27 C28 115.3(14) . .
C30 C27 C24 108.8(10) . .
C28 C27 C24 108.8(10) . .
C30 C27 C29 108.1(13) . .
C28 C27 C29 107.2(10) . .
C24 C27 C29 108.5(8) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O4 C31 C36 122.6(6) . .
O4 C31 C32 121.7(6) . .
C36 C31 C32 115.7(5) . .
C33 C32 C31 123.1(6) . .
C33 C32 S4 118.2(5) . .
C31 C32 S4 118.7(4) . .
C32 C33 C34 121.0(6) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C35 C34 C33 116.9(3) . .
C35 C34 C37 122.6(6) . .
C33 C34 C37 120.5(7) . .
C34 C35 C36 121.7(3) . .
C34 C35 H35 119.2 . .
C36 C35 H35 119.2 . .
C31 C36 C35 121.6(6) . .
C31 C36 S1 120.1(5) . .
C35 C36 S1 118.3(4) . .
C38 C37 C40 131.5(10) . .
C38 C37 C34 111.8(10) . .
C40 C37 C34 112.5(8) . .
C38 C37 C39 92.6(12) . .
C40 C37 C39 96.1(8) . .
C34 C37 C39 102.8(7) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O5 C41 O11 122.8(4) . .
O5 C41 O10 122.1(4) . .
O11 C41 O10 115.1(4) . .
O6 C42 O7 125.7(5) . .
O6 C42 C43 116.9(5) . .
O7 C42 C43 117.4(5) . .
C44 C43 C45 120.5(5) . .
C44 C43 C42 120.1(5) . .
C45 C43 C42 119.3(5) . .
C43 C44 C44 120.0(3) . 10_557
C43 C44 H44 120.0 . .
C44 C44 H44 120.0 10_557 .
C43 C45 C45 119.5(4) . 10_557
C43 C45 H45 120.3 . .
C45 C45 H45 120.3 10_557 .
N1 C46 O8 97.5(11) . 3_665
N1 C47 Tb2 71.7(6) . 3_665
N2 C49 Tb2 75.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O13 2.413(3) .
Tb1 O12 2.418(3) 5_565
Tb1 O12 2.418(3) 3_665
Tb1 O12 2.418(3) .
Tb1 O10 2.589(3) 5_565
Tb1 O10 2.589(3) 3_665
Tb1 O10 2.589(3) .
Tb1 O11 2.601(3) 3_665
Tb1 O11 2.601(3) 5_565
Tb1 O11 2.601(3) .
Ni1 O1 2.024(4) .
Ni1 O4 2.025(4) .
Ni1 O6 2.031(4) .
Ni1 N1 2.054(5) .
Ni1 O5 2.074(3) .
Ni1 S1 2.4410(17) .
Cl1 O14 0.733(11) .
Cl1 Ni4 2.415(3) .
Cl1 Ni3 2.421(3) 3_665
Cl1 Tb2 2.641(3) 3_665
S1 C36 1.785(7) .
S1 C2 1.792(8) .
O1 C1 1.310(7) .
O1 Ni2 2.008(4) .
N1 C46 1.418(16) .
N1 C47 1.486(18) .
N1 Tb2 2.374(5) 3_665
C1 C2 1.398(10) .
C1 C6 1.404(10) .
Tb2 C49 2.294(3) .
Tb2 N1 2.374(5) 5_565
Tb2 C47 2.375(16) 5_565
Tb2 N2 2.389(5) .
Tb2 O14 2.398(11) 5_565
Tb2 O9 2.47(7) .
Tb2 O11 2.498(3) 5_565
Tb2 O10 2.516(4) .
Tb2 O8 2.531(14) .
Tb2 Cl1 2.641(3) 5_565
Ni2 O7 2.020(4) .
Ni2 O2 2.0348(16) .
Ni2 N2 2.063(5) .
Ni2 O5 2.079(3) .
Ni2 S2 2.4503(16) .
S2 C6 1.769(9) .
S2 C12 1.785(3) .
O3 C21 1.315(6) .
O3 Ni3 2.074(4) .
O3 Ni4 2.081(4) .
N2 C49 1.448(6) .
N2 C48 1.50(3) .
C2 C3 1.419(6) .
Ni3 O14 1.990(11) 5_565
Ni3 O12 2.033(2) .
Ni3 O2 2.0492(16) .
Ni3 O10 2.083(4) .
Ni3 S3 2.3609(14) .
Ni3 Cl1 2.421(3) 5_565
S3 C22 1.770(7) .
S3 C16 1.775(6) .
O2 C11 1.308(6) .
C3 C4 1.416(3) .
C3 H3 0.9500 .
Ni4 O14 2.000(11) .
Ni4 O4 2.045(4) .
Ni4 O12 2.048(3) 3_665
Ni4 O11 2.081(4) .
Ni4 S4 2.3667(15) .
S4 C26 1.759(7) .
S4 C32 1.784(6) .
O4 C31 1.326(7) .
C4 C5 1.3734 .
C4 C7 1.565(8) .
O5 C41 1.256(5) .
C5 C6 1.417(6) .
C5 H5 0.9500 .
O6 C42 1.247(7) .
O7 C42 1.272(7) .
C7 C9 1.497(19) .
C7 C10 1.50(2) .
C7 C8 1.7188 .
O8 C46 1.875(19) 5_565
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O10 C41 1.307(6) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
O11 C41 1.299(6) .
O11 Tb2 2.498(3) 3_665
C11 C12 1.407(7) .
C11 C16 1.422(9) .
O12 Ni4 2.048(3) 5_565
C12 C13 1.4008 .
C13 C14 1.366(9) .
C13 H13 0.9500 .
O14 Ni3 1.990(11) 3_665
O14 Tb2 2.398(11) 3_665
C14 C15 1.370(8) .
C14 C17 1.564(10) .
C15 C16 1.409(6) .
C15 H15 0.9500 .
C17 C20 1.49(2) .
C17 C19 1.530(16) .
C17 C18 1.551(19) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.414(8) .
C21 C26 1.433(8) .
C22 C23 1.394(8) .
C23 C24 1.400(8) .
C23 H23 0.9500 .
C24 C25 1.3665 .
C24 C27 1.586(9) .
C25 C26 1.406(6) .
C25 H25 0.9500 .
C27 C30 1.439(19) .
C27 C28 1.506(19) .
C27 C29 1.591(16) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.398(9) .
C31 C32 1.403(9) .
C32 C33 1.384(8) .
C33 C34 1.406(8) .
C33 H33 0.9500 .
C34 C35 1.3877 .
C34 C37 1.536(10) .
C35 C36 1.413(7) .
C35 H35 0.9500 .
C37 C38 1.426(17) .
C37 C40 1.467(12) .
C37 C39 1.894(19) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C42 C43 1.509(8) .
C43 C44 1.372(7) .
C43 C45 1.375(9) .
C44 C44 1.391(5) 10_557
C44 H44 0.9500 .
C45 C45 1.411(12) 10_557
C45 H45 0.9500 .
C46 O8 1.875(19) 3_665
C47 Tb2 2.375(16) 3_665
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
1 -0.008 -0.005 -0.002 17093.6 2112.4
