#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:01:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180284 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/70/7117059.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_7117059
loop_
_publ_author_name
'Sebastien Dhers'
'Jean-Pierre Costes'
'Philippe Guionneau'
'Carley Paulsen'
'Laure Vendier'
'Jean-Pascal Sutter'
_publ_section_title
;
 On the importance of ferromagnetic exchange between transition metals in
 field-free SMMs: examples of ring-shaped hetero-trimetallic
 [(LnNi2){W(CN)8}]2 compounds
;
_journal_name_full               Chem.Commun.
_journal_page_first              7875
_journal_paper_doi               10.1039/C5cc01743B
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C96 H96 Co2 N18 Ni4 O20 Tb2, 2(C3 H6 O), 2(O)'
_chemical_formula_sum            'C102 H108 Co2 N18 Ni4 O24 Tb2'
_chemical_formula_weight         2640.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-23T13:46:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-02-23 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.728(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.8968(7)
_cell_length_b                   22.2820(7)
_cell_length_c                   19.3332(8)
_cell_measurement_reflns_used    15275
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.9745
_cell_measurement_theta_min      3.3602
_cell_measurement_wavelength     0.71073
_cell_volume                     6970.8(5)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0424574
_diffrn_orient_matrix_UB_12      -0.0080366
_diffrn_orient_matrix_UB_13      -0.0103316
_diffrn_orient_matrix_UB_21      0.0109359
_diffrn_orient_matrix_UB_22      -0.0301074
_diffrn_orient_matrix_UB_23      0.0103405
_diffrn_orient_matrix_UB_31      -0.0018644
_diffrn_orient_matrix_UB_32      0.0064654
_diffrn_orient_matrix_UB_33      0.0354028
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            54665
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    1.82
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
        (compiled Apr 28 2010,14:27:37)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         11.322
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.89
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         13197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.89
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1042P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                7230
_reflns_number_total             13197
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01743b2.cif
_cod_data_source_block           Cmpd_2
_cod_database_code               7117059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6351(5) -0.1056(5) 0.1704(5) 0.053(3) Uani 1 1 d . . .
H1A H 0.6311 -0.119 0.2182 0.064 Uiso 1 1 calc R . .
H1B H 0.6116 -0.1377 0.1351 0.064 Uiso 1 1 calc R . .
C2 C 0.5827(6) -0.0482(5) 0.1482(6) 0.060(3) Uani 1 1 d . . .
C3 C 0.6022(6) -0.0023(5) 0.2070(6) 0.054(3) Uani 1 1 d . . .
H3A H 0.5605 0.0301 0.1939 0.065 Uiso 1 1 calc R . .
H3B H 0.5972 -0.0213 0.2519 0.065 Uiso 1 1 calc R . .
C4 C 0.4901(6) -0.0666(7) 0.1356(7) 0.094(5) Uani 1 1 d . . .
H4A H 0.4542 -0.0325 0.1157 0.141 Uiso 1 1 calc R . .
H4B H 0.4815 -0.0787 0.1817 0.141 Uiso 1 1 calc R . .
H4C H 0.4766 -0.1003 0.1016 0.141 Uiso 1 1 calc R . .
C5 C 0.5946(8) -0.0217(6) 0.0789(6) 0.082(4) Uani 1 1 d . . .
H5A H 0.5577 0.0128 0.0636 0.123 Uiso 1 1 calc R . .
H5B H 0.5815 -0.0523 0.0408 0.123 Uiso 1 1 calc R . .
H5C H 0.652 -0.0088 0.0877 0.123 Uiso 1 1 calc R . .
C6 C 0.7529(6) -0.1368(4) 0.1411(4) 0.044(2) Uani 1 1 d . . .
H6 H 0.716 -0.1676 0.1177 0.052 Uiso 1 1 calc R . .
C7 C 0.8373(5) -0.1402(3) 0.1342(4) 0.0309(18) Uani 1 1 d . . .
C8 C 0.8559(6) -0.1865(3) 0.0917(4) 0.034(2) Uani 1 1 d . . .
H8 H 0.8146 -0.2151 0.0697 0.041 Uiso 1 1 calc R . .
C9 C 0.9326(6) -0.1908(4) 0.0819(4) 0.037(2) Uani 1 1 d . . .
H9 H 0.9439 -0.2222 0.0529 0.045 Uiso 1 1 calc R . .
C10 C 0.9920(5) -0.1514(3) 0.1126(4) 0.0317(19) Uani 1 1 d . . .
H10 H 1.0449 -0.1551 0.1051 0.038 Uiso 1 1 calc R . .
C11 C 0.9772(5) -0.1055(3) 0.1551(4) 0.0256(18) Uani 1 1 d . . .
C12 C 1.1145(5) -0.0643(4) 0.1743(4) 0.038(2) Uani 1 1 d . . .
H12A H 1.1454 -0.0996 0.1978 0.058 Uiso 1 1 calc R . .
H12B H 1.1457 -0.0279 0.1932 0.058 Uiso 1 1 calc R . .
H12C H 1.106 -0.0668 0.1221 0.058 Uiso 1 1 calc R . .
C13 C 0.8998(5) -0.0996(3) 0.1670(4) 0.0263(17) Uani 1 1 d . . .
C14 C 0.6898(6) 0.0818(4) 0.2319(5) 0.043(2) Uani 1 1 d . . .
H14 H 0.6386 0.1022 0.2238 0.051 Uiso 1 1 calc R . .
C15 C 0.7633(5) 0.1189(4) 0.2541(4) 0.0331(19) Uani 1 1 d . . .
C16 C 0.7511(6) 0.1811(4) 0.2588(5) 0.049(2) Uani 1 1 d . . .
H16 H 0.6963 0.1963 0.2452 0.059 Uiso 1 1 calc R . .
C18 C 0.8150(6) 0.2201(4) 0.2819(5) 0.051(3) Uani 1 1 d . . .
H18 H 0.8046 0.2619 0.2834 0.061 Uiso 1 1 calc R . .
C19 C 0.8963(6) 0.1986(3) 0.3036(4) 0.036(2) Uani 1 1 d . . .
H19 H 0.9415 0.2255 0.3199 0.043 Uiso 1 1 calc R . .
C20 C 0.9099(5) 0.1373(3) 0.3010(4) 0.0265(18) Uani 1 1 d . . .
C21 C 0.8446(5) 0.0969(3) 0.2750(4) 0.0269(18) Uani 1 1 d . . .
C22 C 1.0563(5) 0.1516(4) 0.3525(4) 0.039(2) Uani 1 1 d . . .
H22A H 1.0596 0.1825 0.3173 0.058 Uiso 1 1 calc R . .
H22B H 1.1081 0.1288 0.3666 0.058 Uiso 1 1 calc R . .
H22C H 1.0473 0.1707 0.3952 0.058 Uiso 1 1 calc R . .
C23 C 1.3952(5) 0.0031(4) 0.4056(4) 0.0372(19) Uani 1 1 d . . .
H23A H 1.4371 -0.0293 0.4142 0.045 Uiso 1 1 calc R . .
H23B H 1.3998 0.0227 0.4526 0.045 Uiso 1 1 calc R . .
C24 C 1.4147(5) 0.0489(4) 0.3550(5) 0.037(2) Uani 1 1 d . . .
C25 C 1.3610(5) 0.1056(4) 0.3490(5) 0.038(2) Uani 1 1 d . . .
H25A H 1.3658 0.1203 0.3984 0.046 Uiso 1 1 calc R . .
H25B H 1.3839 0.1371 0.3241 0.046 Uiso 1 1 calc R . .
C26 C 1.5061(6) 0.0678(5) 0.3866(6) 0.061(3) Uani 1 1 d . . .
H26A H 1.5144 0.085 0.4348 0.092 Uiso 1 1 calc R . .
H26B H 1.5201 0.0978 0.355 0.092 Uiso 1 1 calc R . .
H26C H 1.5418 0.0326 0.3899 0.092 Uiso 1 1 calc R . .
C27 C 1.4020(6) 0.0219(5) 0.2781(5) 0.057(3) Uani 1 1 d . . .
H27A H 1.4252 0.0493 0.2494 0.085 Uiso 1 1 calc R . .
H27B H 1.3428 0.0166 0.2545 0.085 Uiso 1 1 calc R . .
H27C H 1.43 -0.017 0.2822 0.085 Uiso 1 1 calc R . .
C28 C 1.2438(5) 0.1377(4) 0.2624(5) 0.038(2) Uani 1 1 d . . .
H28 H 1.2802 0.1687 0.2572 0.046 Uiso 1 1 calc R . .
C29 C 1.1602(5) 0.1409(3) 0.2141(4) 0.0270(17) Uani 1 1 d . . .
C30 C 1.0966(5) 0.1002(3) 0.2157(4) 0.0231(17) Uani 1 1 d . . .
C31 C 1.0181(5) 0.1073(3) 0.1650(4) 0.0258(17) Uani 1 1 d . . .
C32 C 1.0024(5) 0.1517(3) 0.1139(4) 0.0290(18) Uani 1 1 d . . .
H32 H 0.9498 0.1546 0.0791 0.035 Uiso 1 1 calc R . .
C33 C 1.0644(6) 0.1921(3) 0.1136(4) 0.034(2) Uani 1 1 d . . .
H33 H 1.0535 0.224 0.0796 0.041 Uiso 1 1 calc R . .
C34 C 1.1410(5) 0.1866(3) 0.1616(4) 0.0306(19) Uani 1 1 d . . .
H34 H 1.1827 0.2146 0.1597 0.037 Uiso 1 1 calc R . .
C35 C 0.8819(5) 0.0648(4) 0.1155(4) 0.038(2) Uani 1 1 d . . .
H35A H 0.8521 0.1013 0.1217 0.057 Uiso 1 1 calc R . .
H35B H 0.8495 0.0295 0.1204 0.057 Uiso 1 1 calc R . .
H35C H 0.8904 0.065 0.0675 0.057 Uiso 1 1 calc R . .
C36 C 1.3078(6) -0.0814(4) 0.3864(4) 0.042(2) Uani 1 1 d . . .
H36 H 1.3591 -0.1018 0.4037 0.05 Uiso 1 1 calc R . .
C37 C 1.2339(5) -0.1181(3) 0.3723(4) 0.0301(19) Uani 1 1 d . . .
C38 C 1.2473(6) -0.1803(4) 0.3840(5) 0.045(2) Uani 1 1 d . . .
H38 H 1.3021 -0.1955 0.3973 0.054 Uiso 1 1 calc R . .
C39 C 1.1815(6) -0.2193(4) 0.3762(5) 0.045(2) Uani 1 1 d . . .
H39 H 1.1914 -0.261 0.385 0.055 Uiso 1 1 calc R . .
C40 C 1.1016(6) -0.1976(3) 0.3557(4) 0.033(2) Uani 1 1 d . . .
H40 H 1.0565 -0.2245 0.3489 0.04 Uiso 1 1 calc R . .
C41 C 1.0870(5) -0.1372(3) 0.3449(4) 0.0258(17) Uani 1 1 d . . .
C42 C 1.1527(5) -0.0960(3) 0.3518(4) 0.0238(17) Uani 1 1 d . . .
C43 C 0.9420(6) -0.1514(4) 0.3249(5) 0.042(2) Uani 1 1 d . . .
H43A H 0.941 -0.1839 0.2904 0.063 Uiso 1 1 calc R . .
H43B H 0.8895 -0.1295 0.3103 0.063 Uiso 1 1 calc R . .
H43C H 0.9502 -0.1684 0.3732 0.063 Uiso 1 1 calc R . .
C50 C 0.7512(5) -0.0918(3) 0.5102(4) 0.0254(17) Uani 1 1 d . . .
C51 C 0.7521(5) -0.0919(3) 0.3656(4) 0.0302(19) Uani 1 1 d . . .
C52 C 0.6097(6) -0.1131(4) 0.4008(5) 0.043(2) Uani 1 1 d . . .
C53 C 0.6876(5) -0.2003(4) 0.3519(5) 0.036(2) Uani 1 1 d . . .
C54 C 0.6861(5) -0.1994(4) 0.4915(5) 0.035(2) Uani 1 1 d . . .
C55 C 0.8291(5) -0.1737(3) 0.4577(4) 0.0252(17) Uani 1 1 d . . .
C60 C 0.7584(7) 0.0674(4) 0.4399(5) 0.060(3) Uani 1 1 d . . .
H60A H 0.7103 0.0562 0.3998 0.09 Uiso 1 1 calc R . .
H60B H 0.7503 0.0536 0.4855 0.09 Uiso 1 1 calc R . .
H60C H 0.8081 0.0487 0.4331 0.09 Uiso 1 1 calc R . .
C61 C 0.7678(6) 0.1325(4) 0.4417(5) 0.045(2) Uani 1 1 d . . .
C62 C 0.6892(6) 0.1696(5) 0.4223(6) 0.065(3) Uani 1 1 d . . .
H62A H 0.6585 0.1619 0.4573 0.098 Uiso 1 1 calc R . .
H62B H 0.655 0.1585 0.3738 0.098 Uiso 1 1 calc R . .
H62C H 0.7033 0.2123 0.4231 0.098 Uiso 1 1 calc R . .
N1 N 0.7232(4) -0.0976(3) 0.1746(3) 0.0318(16) Uani 1 1 d . . .
N2 N 0.6851(4) 0.0246(4) 0.2218(4) 0.0374(17) Uani 1 1 d . . .
N3 N 1.3114(4) -0.0241(3) 0.3781(4) 0.0331(16) Uani 1 1 d . . .
N4 N 1.2748(4) 0.0982(3) 0.3113(3) 0.0275(15) Uani 1 1 d . . .
N5 N 0.7737(4) -0.0643(3) 0.3251(3) 0.0313(16) Uani 1 1 d . . .
N6 N 0.6647(5) -0.2324(4) 0.5281(5) 0.055(2) Uani 1 1 d . . .
N7 N 0.6659(5) -0.2340(4) 0.3057(5) 0.059(2) Uani 1 1 d . . .
N8 N 0.5428(6) -0.0972(4) 0.3809(7) 0.088(3) Uani 1 1 d . . .
N9 N 0.8989(4) -0.1862(3) 0.4752(3) 0.0293(15) Uani 1 1 d . . .
O1 O 0.8900(3) -0.0536(2) 0.2111(3) 0.0233(11) Uani 1 1 d . . .
O2 O 0.8636(3) 0.0392(2) 0.2720(3) 0.0273(12) Uani 1 1 d . . .
O3 O 1.0350(3) -0.0624(2) 0.1888(2) 0.0234(11) Uani 1 1 d . . .
O4 O 1.1083(3) 0.0550(2) 0.2654(3) 0.0227(11) Uani 1 1 d . . .
O5 O 0.9616(3) 0.0631(2) 0.1703(2) 0.0270(12) Uani 1 1 d . . .
O6 O 1.1340(3) -0.0382(2) 0.3394(3) 0.0265(12) Uani 1 1 d . . .
O7 O 1.0099(3) -0.1103(2) 0.3260(3) 0.0286(12) Uani 1 1 d . . .
O8 O 0.9883(3) 0.1114(2) 0.3204(3) 0.0274(12) Uani 1 1 d . . .
O9 O 0.9993(3) 0.0006(2) 0.4056(2) 0.0291(12) Uani 1 1 d . . .
N10 N 1.2259(4) 0.0647(3) 0.4379(3) 0.0293(15) Uani 1 1 d . . .
O20 O 0.9796(3) 0.0918(2) 0.4951(3) 0.0328(13) Uani 1 1 d . . .
O21 O 0.8342(4) 0.1593(3) 0.4571(3) 0.0464(15) Uani 1 1 d . . .
Co1 Co 0.71887(7) -0.14459(4) 0.42976(6) 0.0274(3) Uani 1 1 d . . .
Ni1 Ni 0.78489(6) -0.02890(5) 0.23420(5) 0.0278(2) Uani 1 1 d . . .
Ni2 Ni 1.21294(6) 0.02957(4) 0.34054(5) 0.0233(2) Uani 1 1 d . . .
Tb1 Tb 0.99898(2) 0.000386(16) 0.283611(17) 0.02030(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
N1 C1 C2 113.7(8) . .
N1 C1 H1A 108.8 . .
C2 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
C2 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
C3 C2 C5 110.4(10) . .
C3 C2 C1 111.8(9) . .
C5 C2 C1 110.8(8) . .
C3 C2 C4 106.8(8) . .
C5 C2 C4 110.0(9) . .
C1 C2 C4 107.0(9) . .
N2 C3 C2 114.5(8) . .
N2 C3 H3A 108.6 . .
C2 C3 H3A 108.6 . .
N2 C3 H3B 108.6 . .
C2 C3 H3B 108.6 . .
H3A C3 H3B 107.6 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 C7 127.9(8) . .
N1 C6 H6 116 . .
C7 C6 H6 116 . .
C13 C7 C8 118.2(8) . .
C13 C7 C6 123.4(7) . .
C8 C7 C6 118.4(8) . .
C9 C8 C7 120.9(8) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C10 C9 C8 120.8(8) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 120.7(8) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 O3 124.6(7) . .
C10 C11 C13 120.5(7) . .
O3 C11 C13 114.9(6) . .
O3 C12 H12A 109.5 . .
O3 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
O3 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O1 C13 C7 123.7(7) . .
O1 C13 C11 117.3(6) . .
C7 C13 C11 119.0(7) . .
N2 C14 C15 128.2(8) . .
N2 C14 H14 115.9 . .
C15 C14 H14 115.9 . .
C21 C15 C16 118.3(8) . .
C21 C15 C14 124.7(7) . .
C16 C15 C14 116.8(8) . .
C18 C16 C15 122.3(9) . .
C18 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
C16 C18 C19 119.9(8) . .
C16 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 119.0(8) . .
C20 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
C19 C20 O8 123.5(7) . .
C19 C20 C21 121.6(7) . .
O8 C20 C21 114.9(6) . .
O2 C21 C20 117.5(7) . .
O2 C21 C15 123.6(7) . .
C20 C21 C15 118.9(7) . .
O8 C22 H22A 109.5 . .
O8 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O8 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N3 C23 C24 113.8(7) . .
N3 C23 H23A 108.8 . .
C24 C23 H23A 108.8 . .
N3 C23 H23B 108.8 . .
C24 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C23 C24 C25 111.7(7) . .
C23 C24 C26 107.9(7) . .
C25 C24 C26 107.8(7) . .
C23 C24 C27 111.1(7) . .
C25 C24 C27 109.1(7) . .
C26 C24 C27 109.2(7) . .
N4 C25 C24 115.6(7) . .
N4 C25 H25A 108.4 . .
C24 C25 H25A 108.4 . .
N4 C25 H25B 108.4 . .
C24 C25 H25B 108.4 . .
H25A C25 H25B 107.4 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N4 C28 C29 128.3(7) . .
N4 C28 H28 115.8 . .
C29 C28 H28 115.8 . .
C34 C29 C30 117.5(7) . .
C34 C29 C28 118.6(7) . .
C30 C29 C28 124.0(7) . .
O4 C30 C29 122.1(7) . .
O4 C30 C31 119.1(6) . .
C29 C30 C31 118.8(6) . .
C32 C31 O5 124.7(7) . .
C32 C31 C30 121.9(7) . .
O5 C31 C30 113.3(6) . .
C31 C32 C33 118.9(8) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
C34 C33 C32 120.7(7) . .
C34 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
C33 C34 C29 122.1(7) . .
C33 C34 H34 119 . .
C29 C34 H34 119 . .
O5 C35 H35A 109.5 . .
O5 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O5 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N3 C36 C37 127.0(8) . .
N3 C36 H36 116.5 . .
C37 C36 H36 116.5 . .
C42 C37 C38 119.2(8) . .
C42 C37 C36 125.0(7) . .
C38 C37 C36 115.7(8) . .
C39 C38 C37 120.9(8) . .
C39 C38 H38 119.6 . .
C37 C38 H38 119.6 . .
C40 C39 C38 119.8(8) . .
C40 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C41 C40 C39 120.4(8) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C40 C41 O7 125.4(7) . .
C40 C41 C42 121.3(7) . .
O7 C41 C42 113.3(6) . .
O6 C42 C37 123.5(7) . .
O6 C42 C41 118.2(7) . .
C37 C42 C41 118.3(7) . .
O7 C43 H43A 109.5 . .
O7 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O7 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N10 C50 Co1 173.5(7) 3_756 .
N5 C51 Co1 174.8(7) . .
N8 C52 Co1 175.9(10) . .
N7 C53 Co1 177.3(8) . .
N6 C54 Co1 178.6(8) . .
N9 C55 Co1 173.8(7) . .
C61 C60 H60A 109.5 . .
C61 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C61 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
O21 C61 C60 125.1(9) . .
O21 C61 C62 117.9(8) . .
C60 C61 C62 117.0(9) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C6 N1 C1 115.2(7) . .
C6 N1 Ni1 126.7(6) . .
C1 N1 Ni1 118.0(5) . .
C14 N2 C3 116.4(8) . .
C14 N2 Ni1 123.6(6) . .
C3 N2 Ni1 119.7(6) . .
C36 N3 C23 115.6(7) . .
C36 N3 Ni2 124.8(6) . .
C23 N3 Ni2 119.3(5) . .
C28 N4 C25 115.6(7) . .
C28 N4 Ni2 126.0(6) . .
C25 N4 Ni2 118.4(5) . .
C51 N5 Ni1 163.2(6) . .
C13 O1 Ni1 127.5(5) . .
C13 O1 Tb1 123.3(4) . .
Ni1 O1 Tb1 108.73(19) . .
C21 O2 Ni1 127.0(5) . .
C21 O2 Tb1 125.5(5) . .
Ni1 O2 Tb1 106.0(2) . .
C11 O3 C12 117.0(5) . .
C11 O3 Tb1 116.2(4) . .
C12 O3 Tb1 126.1(4) . .
C30 O4 Ni2 129.2(4) . .
C30 O4 Tb1 122.2(4) . .
Ni2 O4 Tb1 108.30(19) . .
C31 O5 C35 115.8(5) . .
C31 O5 Tb1 116.7(4) . .
C35 O5 Tb1 126.6(4) . .
C42 O6 Ni2 127.1(5) . .
C42 O6 Tb1 125.1(5) . .
Ni2 O6 Tb1 106.25(19) . .
C41 O7 C43 114.0(6) . .
C41 O7 Tb1 118.1(4) . .
C43 O7 Tb1 127.5(4) . .
C20 O8 C22 115.8(6) . .
C20 O8 Tb1 117.2(4) . .
C22 O8 Tb1 126.7(4) . .
C50 N10 Ni2 163.3(6) 3_756 .
C55 Co1 C54 92.3(3) . .
C55 Co1 C50 87.2(3) . .
C54 Co1 C50 87.2(3) . .
C55 Co1 C52 178.2(4) . .
C54 Co1 C52 89.4(4) . .
C50 Co1 C52 92.2(4) . .
C55 Co1 C53 91.6(3) . .
C54 Co1 C53 90.7(4) . .
C50 Co1 C53 177.6(3) . .
C52 Co1 C53 89.0(4) . .
C55 Co1 C51 87.0(3) . .
C54 Co1 C51 177.9(3) . .
C50 Co1 C51 94.7(3) . .
C52 Co1 C51 91.4(4) . .
C53 Co1 C51 87.3(3) . .
N5 Ni1 O2 101.5(2) . .
N5 Ni1 N1 92.3(3) . .
O2 Ni1 N1 163.6(2) . .
N5 Ni1 N2 92.9(3) . .
O2 Ni1 N2 92.3(3) . .
N1 Ni1 N2 96.0(3) . .
N5 Ni1 O1 113.6(2) . .
O2 Ni1 O1 75.80(19) . .
N1 Ni1 O1 90.6(2) . .
N2 Ni1 O1 152.4(2) . .
N10 Ni2 N3 92.2(3) . .
N10 Ni2 O6 101.4(2) . .
N3 Ni2 O6 92.0(2) . .
N10 Ni2 O4 113.9(2) . .
N3 Ni2 O4 152.8(2) . .
O6 Ni2 O4 76.23(19) . .
N10 Ni2 N4 92.4(3) . .
N3 Ni2 N4 96.3(3) . .
O6 Ni2 N4 163.6(2) . .
O4 Ni2 N4 90.2(2) . .
O1 Tb1 O4 135.37(17) . .
O1 Tb1 O9 112.43(17) . .
O4 Tb1 O9 112.20(17) . .
O1 Tb1 O6 125.44(16) . .
O4 Tb1 O6 63.77(16) . .
O9 Tb1 O6 79.74(17) . .
O1 Tb1 O2 63.71(16) . .
O4 Tb1 O2 125.23(16) . .
O9 Tb1 O2 79.64(17) . .
O6 Tb1 O2 159.38(16) . .
O1 Tb1 O3 65.48(15) . .
O4 Tb1 O3 79.11(16) . .
O9 Tb1 O3 143.03(16) . .
O6 Tb1 O3 74.26(16) . .
O2 Tb1 O3 123.86(16) . .
O1 Tb1 O5 78.67(17) . .
O4 Tb1 O5 65.76(16) . .
O9 Tb1 O5 142.75(16) . .
O6 Tb1 O5 124.10(16) . .
O2 Tb1 O5 73.99(16) . .
O3 Tb1 O5 74.22(16) . .
O1 Tb1 O7 70.56(17) . .
O4 Tb1 O7 124.06(16) . .
O9 Tb1 O7 72.92(16) . .
O6 Tb1 O7 62.77(16) . .
O2 Tb1 O7 110.65(16) . .
O3 Tb1 O7 71.97(15) . .
O5 Tb1 O7 141.29(15) . .
O1 Tb1 O8 123.88(17) . .
O4 Tb1 O8 70.32(16) . .
O9 Tb1 O8 72.77(16) . .
O6 Tb1 O8 110.62(16) . .
O2 Tb1 O8 62.72(16) . .
O3 Tb1 O8 141.30(15) . .
O5 Tb1 O8 71.93(15) . .
O7 Tb1 O8 145.69(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.479(10) .
C1 C2 1.545(15) .
C1 H1A 0.99 .
C1 H1B 0.99 .
C2 C3 1.494(13) .
C2 C5 1.528(15) .
C2 C4 1.568(13) .
C3 N2 1.476(11) .
C3 H3A 0.99 .
C3 H3B 0.99 .
C4 H4A 0.98 .
C4 H4B 0.98 .
C4 H4C 0.98 .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C6 N1 1.274(10) .
C6 C7 1.472(12) .
C6 H6 0.95 .
C7 C13 1.397(11) .
C7 C8 1.409(10) .
C8 C9 1.366(12) .
C8 H8 0.95 .
C9 C10 1.337(11) .
C9 H9 0.95 .
C10 C11 1.378(10) .
C10 H10 0.95 .
C11 O3 1.391(9) .
C11 C13 1.398(11) .
C12 O3 1.449(9) .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 O1 1.372(8) .
C14 N2 1.287(11) .
C14 C15 1.450(12) .
C14 H14 0.95 .
C15 C21 1.404(11) .
C15 C16 1.409(12) .
C16 C18 1.357(13) .
C16 H16 0.95 .
C18 C19 1.401(12) .
C18 H18 0.95 .
C19 C20 1.389(10) .
C19 H19 0.95 .
C20 O8 1.394(9) .
C20 C21 1.400(11) .
C21 O2 1.330(8) .
C22 O8 1.449(9) .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 N3 1.491(10) .
C23 C24 1.514(11) .
C23 H23A 0.99 .
C23 H23B 0.99 .
C24 C25 1.541(11) .
C24 C26 1.547(12) .
C24 C27 1.560(12) .
C25 N4 1.438(10) .
C25 H25A 0.99 .
C25 H25B 0.99 .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 N4 1.288(10) .
C28 C29 1.454(12) .
C28 H28 0.95 .
C29 C34 1.408(10) .
C29 C30 1.412(10) .
C30 O4 1.368(8) .
C30 C31 1.413(11) .
C31 C32 1.369(10) .
C31 O5 1.397(9) .
C32 C33 1.381(11) .
C32 H32 0.95 .
C33 C34 1.364(11) .
C33 H33 0.95 .
C34 H34 0.95 .
C35 O5 1.455(9) .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C36 N3 1.290(10) .
C36 C37 1.451(12) .
C36 H36 0.95 .
C37 C42 1.404(11) .
C37 C38 1.411(11) .
C38 C39 1.385(12) .
C38 H38 0.95 .
C39 C40 1.381(12) .
C39 H39 0.95 .
C40 C41 1.372(10) .
C40 H40 0.95 .
C41 O7 1.385(9) .
C41 C42 1.417(10) .
C42 O6 1.332(8) .
C43 O7 1.462(9) .
C43 H43A 0.98 .
C43 H43B 0.98 .
C43 H43C 0.98 .
C50 N10 1.140(9) 3_756
C50 Co1 1.900(8) .
C51 N5 1.135(9) .
C51 Co1 1.907(9) .
C52 N8 1.140(12) .
C52 Co1 1.901(10) .
C53 N7 1.141(10) .
C53 Co1 1.906(9) .
C54 N6 1.149(10) .
C54 Co1 1.898(9) .
C55 N9 1.164(9) .
C55 Co1 1.898(9) .
C60 C61 1.458(13) .
C60 H60A 0.98 .
C60 H60B 0.98 .
C60 H60C 0.98 .
C61 O21 1.229(11) .
C61 C62 1.517(14) .
C62 H62A 0.98 .
C62 H62B 0.98 .
C62 H62C 0.98 .
N1 Ni1 2.015(6) .
N2 Ni1 2.022(7) .
N3 Ni2 2.008(7) .
N4 Ni2 2.023(6) .
N5 Ni1 1.984(7) .
O1 Ni1 2.029(5) .
O1 Tb1 2.306(5) .
O2 Ni1 2.011(5) .
O2 Tb1 2.395(5) .
O3 Tb1 2.515(4) .
O4 Ni2 2.019(5) .
O4 Tb1 2.322(4) .
O5 Tb1 2.520(5) .
O6 Ni2 2.010(5) .
O6 Tb1 2.386(5) .
O7 Tb1 2.589(5) .
O8 Tb1 2.594(5) .
O9 Tb1 2.356(4) .
N10 C50 1.140(9) 3_756
N10 Ni2 1.992(6) .
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 -0.032 0.001 -0.016 1985 473 ' '
