#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316699.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_4316699
loop_
_publ_author_name
' Tomoka Yamaguchi '
'Jean-Pierre Costes'
'Yukana Kishima'
'Masaaki Kojima'
'Yukinari Sunatsuki'
'Nicolas Bréfuel'
'Jean-Pierre Tuchagues'
'Laure Vendier'
'Wolfgang Wernsdorfer'
_publ_contact_author             'Costes jean-Pierre'
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       jean-pierre.costes@lcc-toulouse.fr
_publ_section_title
;
 Face-Sharing Heterotrinuclear MII-LnIII-MII (M = Mn, Fe, Co, Zn; Ln = La,
 Gd, Tb, Dy) Complexes: Synthesis, Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9125
_journal_page_last               9135
_journal_paper_doi               10.1021/ic100460w
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C58 H60 Co2 N6 O12 Tb, N O3'
_chemical_formula_sum            'C58 H60 Co2 N7 O15 Tb'
_chemical_formula_weight         1371.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.3860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   47.7980(14)
_cell_length_b                   24.7480(8)
_cell_length_c                   17.9420(5)
_cell_measurement_reflns_used    9653
_cell_measurement_temperature    180
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.42
_cell_measurement_wavelength     0.71073
_cell_volume                     19762.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            87201
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         0.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             8352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.33
_refine_diff_density_min         -0.73
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         23148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0743P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                14271
_reflns_number_total             23148
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic100460w_si_002_3.cif
_cod_data_source_block           2
_cod_database_code               4316699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, 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 0.53564(9) 0.97146(17) 0.9608(2) 0.0310(9) Uani 1 1 d . . .
H1A H 0.5269 0.9609 0.905 0.037 Uiso 1 1 calc R . .
H1B H 0.5206 0.9913 0.9739 0.037 Uiso 1 1 calc R . .
C2 C 0.57474(9) 0.89779(17) 1.0149(2) 0.0324(9) Uani 1 1 d . . .
H2A H 0.5761 0.8596 1.0277 0.039 Uiso 1 1 calc R . .
H2B H 0.5757 0.9017 0.962 0.039 Uiso 1 1 calc R . .
C3 C 0.54600(9) 0.93147(17) 1.0995(2) 0.0308(9) Uani 1 1 d . . .
H3A H 0.5259 0.9307 1.1009 0.037 Uiso 1 1 calc R . .
H3B H 0.5578 0.9036 1.1352 0.037 Uiso 1 1 calc R . .
C4 C 0.54439(8) 0.91988(16) 1.0136(2) 0.0279(9) Uani 1 1 d . . .
C5 C 0.52002(10) 0.87801(18) 0.9774(3) 0.0411(11) Uani 1 1 d . . .
H5A H 0.5215 0.8641 0.929 0.062 Uiso 1 1 calc R . .
H5B H 0.5007 0.8944 0.9655 0.062 Uiso 1 1 calc R . .
H5C H 0.5225 0.849 1.0147 0.062 Uiso 1 1 calc R . .
C6 C 0.56334(9) 1.02661(17) 0.9079(2) 0.0317(9) Uani 1 1 d . . .
H6 H 0.548 1.0176 0.8602 0.038 Uiso 1 1 calc R . .
C7 C 0.58660(9) 1.06131(16) 0.9015(2) 0.0276(9) Uani 1 1 d . . .
C8 C 0.58250(9) 1.08049(18) 0.8239(2) 0.0351(10) Uani 1 1 d . . .
H8 H 0.5652 1.0709 0.7812 0.042 Uiso 1 1 calc R . .
C9 C 0.60324(10) 1.11258(19) 0.8104(3) 0.0392(11) Uani 1 1 d . . .
H9 H 0.6002 1.1242 0.7587 0.047 Uiso 1 1 calc R . .
C10 C 0.62924(10) 1.12809(18) 0.8742(2) 0.0362(10) Uani 1 1 d . . .
H10 H 0.6434 1.1503 0.8651 0.043 Uiso 1 1 calc R . .
C11 C 0.63369(9) 1.11016(17) 0.9506(2) 0.0322(10) Uani 1 1 d . . .
C12 C 0.68172(10) 1.1513(2) 1.0056(3) 0.0458(12) Uani 1 1 d . . .
H12A H 0.6896 1.1293 0.9737 0.069 Uiso 1 1 calc R . .
H12B H 0.6973 1.1582 1.0565 0.069 Uiso 1 1 calc R . .
H12C H 0.6747 1.1849 0.9786 0.069 Uiso 1 1 calc R . .
C13 C 0.62052(9) 0.89635(16) 1.1243(2) 0.0294(9) Uani 1 1 d . . .
H13 H 0.6175 0.8592 1.1182 0.035 Uiso 1 1 calc R . .
C14 C 0.64700(9) 0.91343(16) 1.1887(2) 0.0287(9) Uani 1 1 d . . .
C15 C 0.66662(9) 0.87218(18) 1.2333(3) 0.0358(10) Uani 1 1 d . . .
H15 H 0.6616 0.8362 1.2201 0.043 Uiso 1 1 calc R . .
C16 C 0.69276(10) 0.88422(18) 1.2954(3) 0.0385(11) Uani 1 1 d . . .
H16 H 0.7054 0.8566 1.3239 0.046 Uiso 1 1 calc R . .
C17 C 0.70043(9) 0.93848(19) 1.3159(3) 0.0380(10) Uani 1 1 d . . .
H17 H 0.7182 0.9467 1.3581 0.046 Uiso 1 1 calc R . .
C18 C 0.68219(9) 0.97907(17) 1.2746(2) 0.0308(9) Uani 1 1 d . . .
C19 C 0.65430(8) 0.96814(17) 1.2097(2) 0.0285(9) Uani 1 1 d . . .
C20 C 0.71258(10) 1.0484(2) 1.3561(3) 0.0453(12) Uani 1 1 d . . .
H20A H 0.7098 1.0352 1.4032 0.068 Uiso 1 1 calc R . .
H20B H 0.7143 1.0871 1.3588 0.068 Uiso 1 1 calc R . .
H20C H 0.7306 1.0332 1.3531 0.068 Uiso 1 1 calc R . .
C21 C 0.54638(8) 1.01431(16) 1.1622(2) 0.0268(9) Uani 1 1 d . . .
H21 H 0.5292 0.9995 1.1669 0.032 Uiso 1 1 calc R . .
C22 C 0.55468(8) 1.06810(16) 1.1956(2) 0.0273(9) Uani 1 1 d . . .
C23 C 0.53802(9) 1.08979(17) 1.2384(2) 0.0325(10) Uani 1 1 d . . .
H23 H 0.5221 1.07 1.2427 0.039 Uiso 1 1 calc R . .
C24 C 0.54463(9) 1.13952(17) 1.2742(2) 0.0334(10) Uani 1 1 d . . .
H24 H 0.5335 1.1529 1.3032 0.04 Uiso 1 1 calc R . .
C25 C 0.56785(9) 1.16989(17) 1.2671(2) 0.0328(10) Uani 1 1 d . . .
H25 H 0.5723 1.2038 1.2909 0.039 Uiso 1 1 calc R . .
C26 C 0.58429(8) 1.14932(15) 1.2242(2) 0.0273(9) Uani 1 1 d . . .
C27 C 0.57864(8) 1.09839(15) 1.1884(2) 0.0218(8) Uani 1 1 d . . .
C28 C 0.61294(10) 1.22986(16) 1.2373(3) 0.0382(10) Uani 1 1 d . . .
H28A H 0.5952 1.2502 1.2083 0.057 Uiso 1 1 calc R . .
H28B H 0.6296 1.2435 1.2251 0.057 Uiso 1 1 calc R . .
H28C H 0.6172 1.2332 1.2937 0.057 Uiso 1 1 calc R . .
C218 C 0.75986(10) 1.23725(19) 1.3462(3) 0.0431(12) Uani 1 1 d . . .
H21A H 0.7807 1.2365 1.351 0.052 Uiso 1 1 calc R . .
H21B H 0.7593 1.2347 1.3997 0.052 Uiso 1 1 calc R . .
C29 C 0.71736(10) 1.30435(18) 1.3266(3) 0.0407(11) Uani 1 1 d . . .
H29A H 0.7234 1.3214 1.3788 0.049 Uiso 1 1 calc R . .
H29B H 0.705 1.3298 1.2873 0.049 Uiso 1 1 calc R . .
C30 C 0.73727(10) 1.2881(2) 1.2162(3) 0.0463(12) Uani 1 1 d . . .
H30A H 0.7369 1.3243 1.1952 0.056 Uiso 1 1 calc R . .
H30B H 0.7526 1.2676 1.2047 0.056 Uiso 1 1 calc R . .
C31 C 0.74553(9) 1.29102(19) 1.3077(3) 0.0406(11) Uani 1 1 d . . .
C32 C 0.76819(11) 1.3366(2) 1.3411(3) 0.0560(14) Uani 1 1 d . . .
H32A H 0.7852 1.3309 1.3257 0.084 Uiso 1 1 calc R . .
H32B H 0.7747 1.337 1.3984 0.084 Uiso 1 1 calc R . .
H32C H 0.7589 1.3705 1.3201 0.084 Uiso 1 1 calc R . .
C33 C 0.76072(10) 1.1539(2) 1.2860(3) 0.0464(12) Uani 1 1 d . . .
H33 H 0.7813 1.1593 1.3102 0.056 Uiso 1 1 calc R . .
C34 C 0.75152(10) 1.1051(2) 1.2392(3) 0.0463(12) Uani 1 1 d . . .
C35 C 0.77430(13) 1.0692(3) 1.2408(4) 0.082(2) Uani 1 1 d . . .
H35 H 0.7941 1.0777 1.2713 0.098 Uiso 1 1 calc R . .
C36 C 0.76817(13) 1.0222(3) 1.1988(5) 0.093(2) Uani 1 1 d . . .
H36 H 0.7837 0.9997 1.1984 0.112 Uiso 1 1 calc R . .
C37 C 0.73782(11) 1.0077(2) 1.1558(4) 0.0671(17) Uani 1 1 d . . .
H37 H 0.7333 0.9753 1.1277 0.081 Uiso 1 1 calc R . .
C38 C 0.71542(10) 1.04134(19) 1.1557(3) 0.0402(11) Uani 1 1 d . . .
C39 C 0.72140(10) 1.09148(19) 1.1973(3) 0.0384(11) Uani 1 1 d . . .
C40 C 0.67684(10) 0.98696(19) 1.0638(3) 0.0432(12) Uani 1 1 d . . .
H40A H 0.6859 0.991 1.0244 0.065 Uiso 1 1 calc R . .
H40B H 0.6554 0.9861 1.0379 0.065 Uiso 1 1 calc R . .
H40C H 0.6836 0.9539 1.0928 0.065 Uiso 1 1 calc R . .
C41 C 0.69369(9) 1.24728(17) 1.3899(2) 0.0320(9) Uani 1 1 d . . .
H41 H 0.7008 1.2729 1.4305 0.038 Uiso 1 1 calc R . .
C42 C 0.67719(9) 1.20214(16) 1.4046(2) 0.0303(9) Uani 1 1 d . . .
C43 C 0.67196(9) 1.20340(18) 1.4771(2) 0.0348(10) Uani 1 1 d . . .
H43 H 0.6797 1.2318 1.5126 0.042 Uiso 1 1 calc R . .
C44 C 0.65579(9) 1.16393(18) 1.4961(2) 0.0360(10) Uani 1 1 d . . .
H44 H 0.6529 1.1652 1.5446 0.043 Uiso 1 1 calc R . .
C45 C 0.64362(9) 1.12144(17) 1.4423(2) 0.0306(9) Uani 1 1 d . . .
H45 H 0.6319 1.0951 1.4539 0.037 Uiso 1 1 calc R . .
C46 C 0.64903(9) 1.11902(16) 1.3728(2) 0.0281(9) Uani 1 1 d . . .
C47 C 0.66603(8) 1.15862(16) 1.3520(2) 0.0266(9) Uani 1 1 d . . .
C48 C 0.62329(9) 1.03424(16) 1.3343(3) 0.0364(10) Uani 1 1 d . . .
H48A H 0.6372 1.0153 1.3792 0.055 Uiso 1 1 calc R . .
H48B H 0.6161 1.0104 1.289 0.055 Uiso 1 1 calc R . .
H48C H 0.6066 1.0466 1.3475 0.055 Uiso 1 1 calc R . .
C49 C 0.68982(10) 1.28741(18) 1.1142(3) 0.0385(11) Uani 1 1 d . . .
H49 H 0.6971 1.3188 1.0995 0.046 Uiso 1 1 calc R . .
C50 C 0.65992(10) 1.27281(18) 1.0659(3) 0.0380(10) Uani 1 1 d . . .
C51 C 0.64546(11) 1.30582(19) 0.9985(3) 0.0464(12) Uani 1 1 d . . .
H51 H 0.6557 1.3354 0.989 0.056 Uiso 1 1 calc R . .
C52 C 0.61663(11) 1.2953(2) 0.9465(3) 0.0527(14) Uani 1 1 d . . .
H52 H 0.6078 1.3171 0.9018 0.063 Uiso 1 1 calc R . .
C53 C 0.60049(10) 1.25140(18) 0.9611(3) 0.0420(11) Uani 1 1 d . . .
H53 H 0.5809 1.2443 0.9267 0.05 Uiso 1 1 calc R . .
C54 C 0.61421(9) 1.21908(16) 1.0274(2) 0.0317(9) Uani 1 1 d . . .
C55 C 0.64415(9) 1.22793(17) 1.0817(2) 0.0328(10) Uani 1 1 d . . .
C56 C 0.56953(9) 1.16691(19) 1.0039(3) 0.0407(11) Uani 1 1 d . . .
H56A H 0.5587 1.1979 1.0113 0.061 Uiso 1 1 calc R . .
H56B H 0.5629 1.1352 1.0236 0.061 Uiso 1 1 calc R . .
H56C H 0.5659 1.1625 0.948 0.061 Uiso 1 1 calc R . .
C101 C 0.60429(11) 0.3610(2) 0.1335(3) 0.0522(13) Uani 1 1 d . . .
H10A H 0.606 0.3563 0.0817 0.063 Uiso 1 1 calc R . .
H10B H 0.613 0.3294 0.1657 0.063 Uiso 1 1 calc R . .
C102 C 0.60382(11) 0.46273(19) 0.1395(3) 0.0521(13) Uani 1 1 d . . .
H10C H 0.6174 0.493 0.1466 0.062 Uiso 1 1 calc R . .
H10D H 0.593 0.4579 0.0825 0.062 Uiso 1 1 calc R . .
C103 C 0.63038(11) 0.4090(2) 0.2656(3) 0.0530(14) Uani 1 1 d . . .
H10E H 0.6481 0.3866 0.2891 0.064 Uiso 1 1 calc R . .
H10F H 0.6352 0.445 0.2879 0.064 Uiso 1 1 calc R . .
C104 C 0.62199(11) 0.41150(18) 0.1742(3) 0.0492(13) Uani 1 1 d . . .
C105 C 0.65131(12) 0.4140(2) 0.1577(4) 0.0646(16) Uani 1 1 d . . .
H10G H 0.6637 0.4427 0.1885 0.097 Uiso 1 1 calc R . .
H10H H 0.6468 0.4206 0.1018 0.097 Uiso 1 1 calc R . .
H10I H 0.6618 0.3803 0.1725 0.097 Uiso 1 1 calc R . .
C106 C 0.55368(12) 0.34718(18) 0.0554(3) 0.0478(13) Uani 1 1 d . . .
H106 H 0.5617 0.331 0.0208 0.057 Uiso 1 1 calc R . .
C107 C 0.52144(11) 0.35001(18) 0.0284(3) 0.0418(11) Uani 1 1 d . . .
C108 C 0.50511(13) 0.32452(18) -0.0470(3) 0.0496(13) Uani 1 1 d . . .
H108 H 0.5156 0.3053 -0.073 0.059 Uiso 1 1 calc R . .
C109 C 0.47474(14) 0.3280(2) -0.0811(3) 0.0551(14) Uani 1 1 d . . .
H109 H 0.4647 0.311 -0.1298 0.066 Uiso 1 1 calc R . .
C110 C 0.61250(8) 1.07658(16) 0.9659(2) 0.0257(8) Uani 1 1 d . . .
C11B C 0.45847(12) 0.3567(2) -0.0436(3) 0.0497(13) Uani 1 1 d . . .
H11B H 0.4377 0.3602 -0.0679 0.06 Uiso 1 1 calc R . .
C111 C 0.47379(11) 0.38015(18) 0.0311(3) 0.0400(11) Uani 1 1 d . . .
C112 C 0.50514(10) 0.37679(16) 0.0684(2) 0.0357(10) Uani 1 1 d . . .
C113 C 0.42999(11) 0.4224(2) 0.0390(3) 0.0553(14) Uani 1 1 d . . .
H11A H 0.4285 0.4473 -0.0033 0.083 Uiso 1 1 calc R . .
H11C H 0.4232 0.4396 0.0774 0.083 Uiso 1 1 calc R . .
H11D H 0.4177 0.3913 0.0172 0.083 Uiso 1 1 calc R . .
C114 C 0.58252(10) 0.52387(18) 0.2034(3) 0.0413(11) Uani 1 1 d . . .
H114 H 0.5948 0.5482 0.1901 0.05 Uiso 1 1 calc R . .
C115 C 0.56560(10) 0.54465(18) 0.2499(3) 0.0420(11) Uani 1 1 d . . .
C116 C 0.56827(11) 0.60100(19) 0.2671(3) 0.0490(13) Uani 1 1 d . . .
H116 H 0.5805 0.6222 0.2488 0.059 Uiso 1 1 calc R . .
C117 C 0.55314(12) 0.6242(2) 0.3101(3) 0.0548(14) Uani 1 1 d . . .
H117 H 0.5551 0.661 0.321 0.066 Uiso 1 1 calc R . .
C118 C 0.53475(11) 0.59309(18) 0.3377(3) 0.0466(12) Uani 1 1 d . . .
H118 H 0.5243 0.6092 0.3665 0.056 Uiso 1 1 calc R . .
C119 C 0.53203(10) 0.53895(18) 0.3225(3) 0.0378(10) Uani 1 1 d . . .
C120 C 0.54684(10) 0.51243(17) 0.2778(3) 0.0367(10) Uani 1 1 d . . .
C121 C 0.50275(11) 0.5225(2) 0.4040(3) 0.0480(12) Uani 1 1 d . . .
H12D H 0.5193 0.5341 0.4503 0.072 Uiso 1 1 calc R . .
H12E H 0.4924 0.4935 0.4184 0.072 Uiso 1 1 calc R . .
H12F H 0.4892 0.5522 0.3834 0.072 Uiso 1 1 calc R . .
C122 C 0.56053(10) 0.32347(16) 0.3360(2) 0.0312(9) Uani 1 1 d . . .
C123 C 0.59246(10) 0.31905(17) 0.3691(3) 0.0343(10) Uani 1 1 d . . .
C124 C 0.60584(11) 0.28248(18) 0.4320(3) 0.0417(11) Uani 1 1 d . . .
H124 H 0.6267 0.2795 0.4537 0.05 Uiso 1 1 calc R . .
C125 C 0.58879(11) 0.25111(18) 0.4620(3) 0.0434(11) Uani 1 1 d . . .
H125 H 0.598 0.227 0.5035 0.052 Uiso 1 1 calc R . .
C126 C 0.55764(10) 0.25541(17) 0.4304(2) 0.0390(11) Uani 1 1 d . . .
H126 H 0.5459 0.2344 0.4506 0.047 Uiso 1 1 calc R . .
C127 C 0.54426(9) 0.29135(16) 0.3684(2) 0.0314(9) Uani 1 1 d . . .
O19 O 0.51372(6) 0.30041(11) 0.33434(16) 0.0353(7) Uani 1 1 d . . .
C129 C 0.49363(10) 0.26198(17) 0.3480(3) 0.0419(11) Uani 1 1 d . . .
H12G H 0.4974 0.2268 0.3313 0.063 Uiso 1 1 calc R . .
H12H H 0.4733 0.2723 0.3178 0.063 Uiso 1 1 calc R . .
H12I H 0.4968 0.2612 0.4039 0.063 Uiso 1 1 calc R . .
N1 N 0.56141(7) 1.00673(13) 0.97199(18) 0.0275(7) Uani 1 1 d . . .
N2 N 0.60031(7) 0.92614(14) 1.07356(19) 0.0287(7) Uani 1 1 d . . .
N3 N 0.55985(7) 0.98507(13) 1.12729(19) 0.0278(7) Uani 1 1 d . . .
N4 N 0.74399(8) 1.19059(15) 1.2985(2) 0.0376(9) Uani 1 1 d . . .
N5 N 0.69952(8) 1.25553(14) 1.3263(2) 0.0344(8) Uani 1 1 d . . .
N6 N 0.70805(8) 1.26259(15) 1.1759(2) 0.0384(9) Uani 1 1 d . . .
N7 N 0.57278(9) 0.36468(15) 0.1228(2) 0.0409(9) Uani 1 1 d . . .
N8 N 0.58221(8) 0.47496(15) 0.1789(2) 0.0425(9) Uani 1 1 d . . .
N9 N 0.60536(9) 0.38651(15) 0.2862(2) 0.0440(10) Uani 1 1 d . . .
O1 O 0.61862(6) 1.06064(11) 1.04085(15) 0.0279(6) Uani 1 1 d . . .
O2 O 0.63714(6) 1.00901(11) 1.17483(15) 0.0283(6) Uani 1 1 d . . .
O3 O 0.59533(6) 1.08159(10) 1.14867(15) 0.0263(6) Uani 1 1 d . . .
O4 O 0.69830(6) 1.12259(11) 1.19194(16) 0.0310(6) Uani 1 1 d . . .
O5 O 0.67095(6) 1.15278(11) 1.28476(15) 0.0296(6) Uani 1 1 d . . .
O6 O 0.65548(6) 1.19598(11) 1.14307(15) 0.0303(6) Uani 1 1 d . . .
O7 O 0.65745(6) 1.12379(12) 1.01740(16) 0.0353(7) Uani 1 1 d . . .
O8 O 0.68753(6) 1.03329(12) 1.28694(16) 0.0366(7) Uani 1 1 d . . .
O9 O 0.60821(6) 1.17495(11) 1.21490(16) 0.0311(6) Uani 1 1 d . . .
O10 O 0.68524(6) 1.03136(12) 1.11800(17) 0.0360(7) Uani 1 1 d . . .
O11 O 0.63806(6) 1.07971(11) 1.31518(16) 0.0309(6) Uani 1 1 d . . .
O12 O 0.60124(6) 1.17459(11) 1.04712(16) 0.0331(7) Uani 1 1 d . . .
O13 O 0.51755(7) 0.39985(11) 0.13920(17) 0.0360(7) Uani 1 1 d . . .
O14 O 0.54269(6) 0.46058(11) 0.26514(17) 0.0352(7) Uani 1 1 d . . .
O16 O 0.54615(6) 0.35657(11) 0.27706(16) 0.0330(7) Uani 1 1 d . . .
O17 O 0.51369(7) 0.50423(11) 0.34386(17) 0.0392(7) Uani 1 1 d . . .
O18 O 0.46044(7) 0.40605(12) 0.07722(18) 0.0423(8) Uani 1 1 d . . .
Co1 Co 0.594234(11) 1.00984(2) 1.08749(3) 0.02437(12) Uani 1 1 d . . .
Co2 Co 0.697122(12) 1.19867(2) 1.23744(3) 0.03002(13) Uani 1 1 d . . .
Co3 Co 0.562318(13) 0.40749(2) 0.21026(4) 0.03448(14) Uani 1 1 d . . .
Tb1 Tb 0.646332(4) 1.102795(8) 1.165358(12) 0.02962(6) Uani 1 1 d . . .
Tb2 Tb 0.5 0.405651(12) 0.25 0.03507(8) Uani 1 2 d S . .
C130 C 0.61281(11) 0.34938(18) 0.3415(3) 0.0428(11) Uani 1 1 d . . .
H130 H 0.6332 0.3415 0.3657 0.051 Uiso 1 1 calc R . .
O20 O 0.5 0.0326(2) 0.75 0.0470(11) Uani 1 2 d S . .
N20 N 0.5 0.0830(3) 0.75 0.0438(13) Uani 1 2 d S . .
O21 O 0.49486(10) 0.10785(16) 0.6866(2) 0.0723(11) Uani 1 1 d . . .
O23 O 0.84079(15) 0.1612(3) 0.3956(4) 0.154(2) Uiso 1 1 d . . .
N21 N 0.8555(3) 0.1022(5) 0.3934(8) 0.190(4) Uiso 1 1 d . . .
O24 O 0.8728(2) 0.1238(4) 0.3521(6) 0.210(3) Uiso 1 1 d . . .
O22 O 0.8458(3) 0.0917(6) 0.4505(10) 0.329(7) Uiso 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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C4 112.4(3) . . ?
N2 C2 C4 111.9(3) . . ?
N3 C3 C4 110.8(3) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 C2 109.6(3) . . ?
C3 C4 C2 110.3(3) . . ?
C5 C4 C1 107.8(3) . . ?
C3 C4 C1 111.1(3) . . ?
C2 C4 C1 110.1(3) . . ?
N1 C6 C7 127.5(4) . . ?
C110 C7 C8 119.0(4) . . ?
C110 C7 C6 124.7(4) . . ?
C8 C7 C6 116.4(4) . . ?
C9 C8 C7 121.5(4) . . ?
C8 C9 C10 120.1(4) . . ?
C11 C10 C9 119.5(4) . . ?
O7 C11 C10 124.9(4) . . ?
O7 C11 C110 113.7(3) . . ?
C10 C11 C110 121.3(4) . . ?
N2 C13 C14 127.9(4) . . ?
C19 C14 C15 119.3(4) . . ?
C19 C14 C13 123.9(4) . . ?
C15 C14 C13 116.8(4) . . ?
C16 C15 C14 121.4(4) . . ?
C15 C16 C17 119.6(4) . . ?
C18 C17 C16 120.6(4) . . ?
C17 C18 O8 126.3(4) . . ?
C17 C18 C19 121.5(4) . . ?
O8 C18 C19 112.2(3) . . ?
O2 C19 C14 124.2(4) . . ?
O2 C19 C18 118.4(4) . . ?
C14 C19 C18 117.4(4) . . ?
N3 C21 C22 127.7(4) . . ?
C23 C22 C27 119.3(4) . . ?
C23 C22 C21 116.9(4) . . ?
C27 C22 C21 123.8(3) . . ?
C24 C23 C22 121.4(4) . . ?
C23 C24 C25 120.0(4) . . ?
C26 C25 C24 119.3(4) . . ?
O9 C26 C25 124.5(4) . . ?
O9 C26 C27 113.1(3) . . ?
C25 C26 C27 122.4(4) . . ?
O3 C27 C26 118.8(3) . . ?
O3 C27 C22 123.6(3) . . ?
C26 C27 C22 117.7(3) . . ?
N4 C218 C31 111.4(3) . . ?
N5 C29 C31 111.9(4) . . ?
N6 C30 C31 112.0(3) . . ?
C32 C31 C29 107.9(4) . . ?
C32 C31 C218 109.1(4) . . ?
C29 C31 C218 111.5(4) . . ?
C32 C31 C30 108.8(4) . . ?
C29 C31 C30 109.9(4) . . ?
C218 C31 C30 109.6(4) . . ?
N4 C33 C34 128.1(4) . . ?
C35 C34 C39 120.0(5) . . ?
C35 C34 C33 116.7(4) . . ?
C39 C34 C33 123.2(4) . . ?
C36 C35 C34 121.6(5) . . ?
C35 C36 C37 119.3(6) . . ?
C38 C37 C36 119.8(5) . . ?
C37 C38 O10 125.3(4) . . ?
C37 C38 C39 121.8(4) . . ?
O10 C38 C39 112.9(4) . . ?
O4 C39 C34 124.6(4) . . ?
O4 C39 C38 117.9(4) . . ?
C34 C39 C38 117.5(4) . . ?
N5 C41 C42 126.4(4) . . ?
C47 C42 C43 119.0(4) . . ?
C47 C42 C41 124.7(4) . . ?
C43 C42 C41 116.3(4) . . ?
C44 C43 C42 121.5(4) . . ?
C43 C44 C45 119.7(4) . . ?
C46 C45 C44 119.5(4) . . ?
C45 C46 O11 124.8(4) . . ?
C45 C46 C47 122.2(4) . . ?
O11 C46 C47 113.0(3) . . ?
O5 C47 C42 123.3(3) . . ?
O5 C47 C46 118.6(3) . . ?
C42 C47 C46 118.1(4) . . ?
N6 C49 C50 128.1(4) . . ?
C51 C50 C49 116.4(4) . . ?
C51 C50 C55 119.4(4) . . ?
C49 C50 C55 124.3(4) . . ?
C52 C51 C50 121.7(4) . . ?
C51 C52 C53 120.0(4) . . ?
C54 C53 C52 119.0(4) . . ?
O12 C54 C53 124.6(4) . . ?
O12 C54 C55 112.5(3) . . ?
C53 C54 C55 122.8(4) . . ?
O6 C55 C54 119.3(4) . . ?
O6 C55 C50 123.6(4) . . ?
C54 C55 C50 117.1(4) . . ?
N7 C101 C104 112.1(4) . . ?
N8 C102 C104 111.4(4) . . ?
N9 C103 C104 111.1(4) . . ?
C102 C104 C105 108.0(4) . . ?
C102 C104 C101 110.3(4) . . ?
C105 C104 C101 108.9(4) . . ?
C102 C104 C103 110.8(4) . . ?
C105 C104 C103 107.8(4) . . ?
C101 C104 C103 111.0(4) . . ?
N7 C106 C107 127.0(4) . . ?
C112 C107 C108 118.5(5) . . ?
C112 C107 C106 125.2(4) . . ?
C108 C107 C106 116.3(4) . . ?
C109 C108 C107 121.4(5) . . ?
C108 C109 C11B 120.5(4) . . ?
O1 C110 C7 123.8(4) . . ?
O1 C110 C11 117.6(3) . . ?
C7 C110 C11 118.6(4) . . ?
C109 C11B C111 119.0(5) . . ?
O18 C111 C11B 125.1(4) . . ?
O18 C111 C112 113.0(4) . . ?
C11B C111 C112 121.9(5) . . ?
O13 C112 C111 117.4(4) . . ?
O13 C112 C107 123.9(4) . . ?
C111 C112 C107 118.6(4) . . ?
N8 C114 C115 126.2(4) . . ?
C120 C115 C116 119.4(4) . . ?
C120 C115 C114 124.0(4) . . ?
C116 C115 C114 116.6(4) . . ?
C117 C116 C115 120.8(5) . . ?
C116 C117 C118 120.3(5) . . ?
C119 C118 C117 120.0(5) . . ?
C118 C119 O17 125.5(4) . . ?
C118 C119 C120 122.7(5) . . ?
O17 C119 C120 111.7(4) . . ?
O14 C120 C119 118.7(4) . . ?
O14 C120 C115 124.4(4) . . ?
C119 C120 C115 116.8(4) . . ?
O16 C122 C127 119.2(4) . . ?
O16 C122 C123 123.3(4) . . ?
C127 C122 C123 117.5(4) . . ?
C124 C123 C122 119.3(4) . . ?
C124 C123 C130 116.2(4) . . ?
C122 C123 C130 124.5(4) . . ?
C125 C124 C123 121.2(4) . . ?
C124 C125 C126 119.9(4) . . ?
C127 C126 C125 119.3(4) . . ?
O19 C127 C122 112.8(3) . . ?
O19 C127 C126 124.4(4) . . ?
C122 C127 C126 122.8(4) . . ?
C127 O19 C129 118.8(3) . . ?
C6 N1 C1 115.9(3) . . ?
C6 N1 Co1 126.8(3) . . ?
C1 N1 Co1 116.6(2) . . ?
C13 N2 C2 116.5(3) . . ?
C13 N2 Co1 125.1(3) . . ?
C2 N2 Co1 116.0(2) . . ?
C21 N3 C3 115.4(3) . . ?
C21 N3 Co1 126.7(3) . . ?
C3 N3 Co1 117.0(2) . . ?
C33 N4 C218 115.8(4) . . ?
C33 N4 Co2 125.9(3) . . ?
C218 N4 Co2 116.8(3) . . ?
C41 N5 C29 115.9(4) . . ?
C41 N5 Co2 126.7(3) . . ?
C29 N5 Co2 115.1(3) . . ?
C49 N6 C30 116.4(4) . . ?
C49 N6 Co2 126.2(3) . . ?
C30 N6 Co2 116.2(3) . . ?
C106 N7 C101 116.5(4) . . ?
C106 N7 Co3 126.0(3) . . ?
C101 N7 Co3 116.9(3) . . ?
C114 N8 C102 115.7(4) . . ?
C114 N8 Co3 127.4(3) . . ?
C102 N8 Co3 115.4(3) . . ?
C130 N9 C103 115.6(4) . . ?
C130 N9 Co3 127.3(3) . . ?
C103 N9 Co3 116.0(3) . . ?
C110 O1 Co1 129.5(2) . . ?
C110 O1 Tb1 131.4(2) . . ?
Co1 O1 Tb1 95.09(10) . . ?
C19 O2 Co1 130.0(2) . . ?
C19 O2 Tb1 133.5(2) . . ?
Co1 O2 Tb1 95.37(10) . . ?
C27 O3 Co1 130.7(2) . . ?
C27 O3 Tb1 130.6(2) . . ?
Co1 O3 Tb1 94.67(10) . . ?
C39 O4 Co2 130.3(3) . . ?
C39 O4 Tb1 132.2(3) . . ?
Co2 O4 Tb1 95.12(10) . . ?
C47 O5 Co2 130.3(2) . . ?
C47 O5 Tb1 133.3(2) . . ?
Co2 O5 Tb1 95.15(10) . . ?
C55 O6 Co2 130.1(3) . . ?
C55 O6 Tb1 132.6(3) . . ?
Co2 O6 Tb1 94.18(10) . . ?
C11 O7 C12 116.8(3) . . ?
C18 O8 C20 116.5(3) . . ?
C18 O8 Tb1 115.0(2) . . ?
C20 O8 Tb1 128.4(3) . . ?
C26 O9 C28 117.7(3) . . ?
C26 O9 Tb1 113.3(2) . . ?
C28 O9 Tb1 128.6(2) . . ?
C38 O10 C40 117.3(3) . . ?
C38 O10 Tb1 114.5(2) . . ?
C40 O10 Tb1 128.1(2) . . ?
C46 O11 C48 117.4(3) . . ?
C46 O11 Tb1 114.3(2) . . ?
C48 O11 Tb1 128.2(2) . . ?
C54 O12 C56 116.9(3) . . ?
C112 O13 Co3 129.5(3) . . ?
C112 O13 Tb2 130.2(3) . . ?
Co3 O13 Tb2 94.52(11) . . ?
C120 O14 Co3 130.0(3) . . ?
C120 O14 Tb2 130.5(3) . . ?
Co3 O14 Tb2 95.85(10) . . ?
C122 O16 Co3 130.3(3) . . ?
C122 O16 Tb2 130.4(2) . . ?
Co3 O16 Tb2 94.82(10) . . ?
C119 O17 C121 117.2(3) . . ?
C119 O17 Tb2 113.2(2) . . ?
C121 O17 Tb2 129.5(3) . . ?
C111 O18 C113 117.4(4) . . ?
O2 Co1 O3 77.43(10) . . ?
O2 Co1 O1 76.48(10) . . ?
O3 Co1 O1 77.69(10) . . ?
O2 Co1 N1 157.30(12) . . ?
O3 Co1 N1 114.79(12) . . ?
O1 Co1 N1 87.23(11) . . ?
O2 Co1 N3 114.75(11) . . ?
O3 Co1 N3 86.68(11) . . ?
O1 Co1 N3 158.44(12) . . ?
N1 Co1 N3 85.95(12) . . ?
O2 Co1 N2 86.51(11) . . ?
O3 Co1 N2 156.84(12) . . ?
O1 Co1 N2 114.91(11) . . ?
N1 Co1 N2 86.15(13) . . ?
N3 Co1 N2 85.01(12) . . ?
O2 Co1 Tb1 45.84(7) . . ?
O3 Co1 Tb1 46.49(7) . . ?
O1 Co1 Tb1 45.93(7) . . ?
N1 Co1 Tb1 128.39(9) . . ?
N3 Co1 Tb1 128.32(9) . . ?
N2 Co1 Tb1 128.03(9) . . ?
O4 Co2 O5 76.75(11) . . ?
O4 Co2 O6 78.80(11) . . ?
O5 Co2 O6 77.13(10) . . ?
O4 Co2 N5 155.77(12) . . ?
O5 Co2 N5 86.03(12) . . ?
O6 Co2 N5 114.12(12) . . ?
O4 Co2 N6 115.57(13) . . ?
O5 Co2 N6 157.63(13) . . ?
O6 Co2 N6 86.79(12) . . ?
N5 Co2 N6 86.51(14) . . ?
O4 Co2 N4 86.68(13) . . ?
O5 Co2 N4 114.66(12) . . ?
O6 Co2 N4 158.79(13) . . ?
N5 Co2 N4 85.17(14) . . ?
N6 Co2 N4 85.64(14) . . ?
O4 Co2 Tb1 46.44(7) . . ?
O5 Co2 Tb1 45.88(7) . . ?
O6 Co2 Tb1 46.65(7) . . ?
N5 Co2 Tb1 127.46(10) . . ?
N6 Co2 Tb1 128.54(10) . . ?
N4 Co2 Tb1 128.60(10) . . ?
O13 Co3 O14 78.65(11) . . ?
O13 Co3 O16 77.29(11) . . ?
O14 Co3 O16 77.33(11) . . ?
O13 Co3 N9 159.91(13) . . ?
O14 Co3 N9 111.11(14) . . ?
O16 Co3 N9 87.57(13) . . ?
O13 Co3 N8 112.13(13) . . ?
O14 Co3 N8 87.17(13) . . ?
O16 Co3 N8 160.08(13) . . ?
N9 Co3 N8 86.43(15) . . ?
O13 Co3 N7 88.16(14) . . ?
O14 Co3 N7 162.29(13) . . ?
O16 Co3 N7 111.47(13) . . ?
N9 Co3 N7 85.15(15) . . ?
N8 Co3 N7 86.92(14) . . ?
O13 Co3 Tb2 47.04(8) . . ?
O14 Co3 Tb2 45.82(8) . . ?
O16 Co3 Tb2 46.51(7) . . ?
N9 Co3 Tb2 127.56(11) . . ?
N8 Co3 Tb2 126.94(10) . . ?
N7 Co3 Tb2 129.28(11) . . ?
O2 Tb1 O5 119.09(9) . . ?
O2 Tb1 O1 65.54(9) . . ?
O5 Tb1 O1 174.21(9) . . ?
O2 Tb1 O4 112.90(9) . . ?
O5 Tb1 O4 65.12(9) . . ?
O1 Tb1 O4 117.16(9) . . ?
O2 Tb1 O3 65.83(9) . . ?
O5 Tb1 O3 111.83(9) . . ?
O1 Tb1 O3 66.15(8) . . ?
O4 Tb1 O3 175.94(9) . . ?
O2 Tb1 O6 174.54(9) . . ?
O5 Tb1 O6 65.90(9) . . ?
O1 Tb1 O6 109.65(9) . . ?
O4 Tb1 O6 66.45(9) . . ?
O3 Tb1 O6 115.21(9) . . ?
O2 Tb1 O10 65.31(8) . . ?
O5 Tb1 O10 114.83(8) . . ?
O1 Tb1 O10 69.87(8) . . ?
O4 Tb1 O10 57.12(8) . . ?
O3 Tb1 O10 123.95(8) . . ?
O6 Tb1 O10 111.07(9) . . ?
O2 Tb1 O8 57.44(8) . . ?
O5 Tb1 O8 69.82(9) . . ?
O1 Tb1 O8 115.92(8) . . ?
O4 Tb1 O8 66.65(9) . . ?
O3 Tb1 O8 110.05(8) . . ?
O6 Tb1 O8 125.21(8) . . ?
O10 Tb1 O8 61.94(8) . . ?
O2 Tb1 O9 115.08(8) . . ?
O5 Tb1 O9 64.26(8) . . ?
O1 Tb1 O9 111.03(8) . . ?
O4 Tb1 O9 122.07(8) . . ?
O3 Tb1 O9 56.82(8) . . ?
O6 Tb1 O9 68.60(8) . . ?
O10 Tb1 O9 179.08(8) . . ?
O8 Tb1 O9 117.48(8) . . ?
O2 Tb1 O11 69.64(8) . . ?
O5 Tb1 O11 57.34(8) . . ?
O1 Tb1 O11 124.29(8) . . ?
O4 Tb1 O11 109.59(8) . . ?
O3 Tb1 O11 66.37(8) . . ?
O6 Tb1 O11 115.79(8) . . ?
O10 Tb1 O11 117.83(8) . . ?
O8 Tb1 O11 58.30(8) . . ?
O9 Tb1 O11 61.83(8) . . ?
O2 Tb1 Co2 143.25(6) . . ?
O5 Tb1 Co2 38.97(6) . . ?
O1 Tb1 Co2 139.45(6) . . ?
O4 Tb1 Co2 38.43(7) . . ?
O3 Tb1 Co2 140.64(6) . . ?
O6 Tb1 Co2 39.18(6) . . ?
O10 Tb1 Co2 95.40(6) . . ?
O8 Tb1 Co2 86.06(6) . . ?
O9 Tb1 Co2 83.82(5) . . ?
O11 Tb1 Co2 96.16(5) . . ?
O2 Tb1 Co1 38.79(6) . . ?
O5 Tb1 Co1 142.35(6) . . ?
O1 Tb1 Co1 38.98(6) . . ?
O4 Tb1 Co1 142.31(7) . . ?
O3 Tb1 Co1 38.84(6) . . ?
O6 Tb1 Co1 138.72(6) . . ?
O10 Tb1 Co1 85.23(6) . . ?
O8 Tb1 Co1 96.04(6) . . ?
O9 Tb1 Co1 95.57(5) . . ?
O11 Tb1 Co1 85.33(5) . . ?
Co2 Tb1 Co1 177.864(15) . . ?
O14 Tb2 O14 110.45(13) 6_656 . ?
O14 Tb2 O16 65.26(9) 6_656 6_656 ?
O14 Tb2 O16 173.78(9) . 6_656 ?
O14 Tb2 O16 173.77(9) 6_656 . ?
O14 Tb2 O16 65.26(9) . . ?
O16 Tb2 O16 119.39(13) 6_656 . ?
O14 Tb2 O13 65.79(9) 6_656 6_656 ?
O14 Tb2 O13 118.52(9) . 6_656 ?
O16 Tb2 O13 64.56(9) 6_656 6_656 ?
O16 Tb2 O13 111.71(9) . 6_656 ?
O14 Tb2 O13 118.52(9) 6_656 . ?
O14 Tb2 O13 65.79(9) . . ?
O16 Tb2 O13 111.71(9) 6_656 . ?
O16 Tb2 O13 64.56(9) . . ?
O13 Tb2 O13 173.22(13) 6_656 . ?
O14 Tb2 O17 65.73(9) 6_656 . ?
O14 Tb2 O17 56.74(9) . . ?
O16 Tb2 O17 122.53(9) 6_656 . ?
O16 Tb2 O17 108.13(9) . . ?
O13 Tb2 O17 69.29(9) 6_656 . ?
O13 Tb2 O17 116.94(9) . . ?
O14 Tb2 O17 56.74(9) 6_656 6_656 ?
O14 Tb2 O17 65.73(9) . 6_656 ?
O16 Tb2 O17 108.13(9) 6_656 6_656 ?
O16 Tb2 O17 122.53(9) . 6_656 ?
O13 Tb2 O17 116.94(9) 6_656 6_656 ?
O13 Tb2 O17 69.29(9) . 6_656 ?
O17 Tb2 O17 65.48(11) . 6_656 ?
O14 Tb2 Co3 38.34(7) 6_656 6_656 ?
O14 Tb2 Co3 140.24(7) . 6_656 ?
O16 Tb2 Co3 38.67(6) 6_656 6_656 ?
O16 Tb2 Co3 142.62(6) . 6_656 ?
O13 Tb2 Co3 38.43(7) 6_656 6_656 ?
O13 Tb2 Co3 141.72(7) . 6_656 ?
O17 Tb2 Co3 83.89(6) . 6_656 ?
O17 Tb2 Co3 94.78(6) 6_656 6_656 ?
O14 Tb2 Co3 140.24(7) 6_656 . ?
O14 Tb2 Co3 38.34(7) . . ?
O16 Tb2 Co3 142.62(6) 6_656 . ?
O16 Tb2 Co3 38.67(6) . . ?
O13 Tb2 Co3 141.72(7) 6_656 . ?
O13 Tb2 Co3 38.43(7) . . ?
O17 Tb2 Co3 94.78(6) . . ?
O17 Tb2 Co3 83.89(6) 6_656 . ?
Co3 Tb2 Co3 178.42(2) 6_656 . ?
N9 C130 C123 126.4(4) . . ?
O21 N20 O21 120.5(7) 6_657 . ?
O21 N20 O20 119.8(3) 6_657 . ?
O21 N20 O20 119.8(3) . . ?
O22 N21 O24 160.9(14) . . ?
O22 N21 O23 83.1(10) . . ?
O24 N21 O23 90.8(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.462(5) . ?
C1 C4 1.553(6) . ?
C2 N2 1.469(5) . ?
C2 C4 1.543(5) . ?
C3 N3 1.485(5) . ?
C3 C4 1.542(5) . ?
C4 C5 1.517(5) . ?
C6 N1 1.284(5) . ?
C6 C7 1.443(6) . ?
C7 C110 1.403(5) . ?
C7 C8 1.415(5) . ?
C8 C9 1.360(6) . ?
C9 C10 1.402(6) . ?
C10 C11 1.382(6) . ?
C11 O7 1.359(5) . ?
C11 C110 1.412(6) . ?
C12 O7 1.426(5) . ?
C13 N2 1.289(5) . ?
C13 C14 1.432(6) . ?
C14 C19 1.415(6) . ?
C14 C15 1.420(6) . ?
C15 C16 1.369(6) . ?
C16 C17 1.405(6) . ?
C17 C18 1.359(6) . ?
C18 O8 1.369(5) . ?
C18 C19 1.440(5) . ?
C19 O2 1.309(5) . ?
C20 O8 1.425(5) . ?
C21 N3 1.275(5) . ?
C21 C22 1.454(5) . ?
C22 C23 1.400(5) . ?
C22 C27 1.414(5) . ?
C23 C24 1.370(6) . ?
C24 C25 1.384(6) . ?
C25 C26 1.382(5) . ?
C26 O9 1.370(4) . ?
C26 C27 1.396(5) . ?
C27 O3 1.316(4) . ?
C28 O9 1.412(5) . ?
C218 N4 1.473(5) . ?
C218 C31 1.541(6) . ?
C29 N5 1.478(5) . ?
C29 C31 1.540(6) . ?
C30 N6 1.461(5) . ?
C30 C31 1.545(6) . ?
C31 C32 1.526(6) . ?
C33 N4 1.282(6) . ?
C33 C34 1.446(7) . ?
C34 C35 1.397(7) . ?
C34 C39 1.400(6) . ?
C35 C36 1.359(8) . ?
C36 C37 1.418(7) . ?
C37 C38 1.355(6) . ?
C38 O10 1.374(5) . ?
C38 C39 1.423(6) . ?
C39 O4 1.320(5) . ?
C40 O10 1.424(5) . ?
C41 N5 1.286(5) . ?
C41 C42 1.446(5) . ?
C42 C47 1.403(5) . ?
C42 C43 1.411(6) . ?
C43 C44 1.364(6) . ?
C44 C45 1.403(6) . ?
C45 C46 1.364(5) . ?
C46 O11 1.377(5) . ?
C46 C47 1.408(5) . ?
C47 O5 1.319(4) . ?
C48 O11 1.435(4) . ?
C49 N6 1.287(5) . ?
C49 C50 1.422(6) . ?
C50 C51 1.414(6) . ?
C50 C55 1.427(6) . ?
C51 C52 1.378(6) . ?
C52 C53 1.410(6) . ?
C53 C54 1.384(6) . ?
C54 O12 1.372(5) . ?
C54 C55 1.424(6) . ?
C55 O6 1.302(5) . ?
C56 O12 1.441(5) . ?
C101 N7 1.450(6) . ?
C101 C104 1.537(7) . ?
C102 N8 1.480(6) . ?
C102 C104 1.535(6) . ?
C103 N9 1.483(6) . ?
C103 C104 1.541(7) . ?
C104 C105 1.536(7) . ?
C106 N7 1.295(6) . ?
C106 C107 1.439(7) . ?
C107 C112 1.404(6) . ?
C107 C108 1.438(6) . ?
C108 C109 1.357(7) . ?
C109 C11B 1.395(7) . ?
C110 O1 1.328(4) . ?
C11B C111 1.397(6) . ?
C111 O18 1.374(5) . ?
C111 C112 1.403(6) . ?
C112 O13 1.319(5) . ?
C113 O18 1.422(5) . ?
C114 N8 1.287(5) . ?
C114 C115 1.451(6) . ?
C115 C120 1.421(6) . ?
C115 C116 1.424(6) . ?
C116 C117 1.361(7) . ?
C117 C118 1.388(7) . ?
C118 C119 1.364(6) . ?
C119 O17 1.378(5) . ?
C119 C120 1.409(6) . ?
C120 O14 1.306(5) . ?
C121 O17 1.432(5) . ?
C122 O16 1.316(5) . ?
C122 C127 1.381(6) . ?
C122 C123 1.425(6) . ?
C123 C124 1.406(6) . ?
C123 C130 1.451(6) . ?
C124 C125 1.370(6) . ?
C125 C126 1.391(6) . ?
C126 C127 1.385(5) . ?
C127 O19 1.380(5) . ?
O19 C129 1.434(5) . ?
N1 Co1 2.095(3) . ?
N2 Co1 2.119(3) . ?
N3 Co1 2.108(3) . ?
N4 Co2 2.114(4) . ?
N5 Co2 2.098(4) . ?
N6 Co2 2.101(3) . ?
N7 Co3 2.099(4) . ?
N8 Co3 2.097(4) . ?
N9 C130 1.303(6) . ?
N9 Co3 2.077(4) . ?
O1 Co1 2.086(3) . ?
O1 Tb1 2.382(3) . ?
O2 Co1 2.078(2) . ?
O2 Tb1 2.380(3) . ?
O3 Co1 2.078(3) . ?
O3 Tb1 2.403(2) . ?
O4 Co2 2.061(3) . ?
O4 Tb1 2.403(3) . ?
O5 Co2 2.086(3) . ?
O5 Tb1 2.380(3) . ?
O6 Co2 2.092(3) . ?
O6 Tb1 2.408(3) . ?
O8 Tb1 2.909(3) . ?
O9 Tb1 2.912(3) . ?
O10 Tb1 2.908(3) . ?
O11 Tb1 2.913(3) . ?
O13 Co3 2.062(3) . ?
O13 Tb2 2.427(3) . ?
O14 Co3 2.062(3) . ?
O14 Tb2 2.383(3) . ?
O16 Co3 2.073(3) . ?
O16 Tb2 2.407(3) . ?
O17 Tb2 2.900(3) . ?
Co1 Tb1 3.3027(5) . ?
Co2 Tb1 3.3024(6) . ?
Co3 Tb2 3.3064(6) . ?
Tb2 O14 2.383(3) 6_656 ?
Tb2 O16 2.407(3) 6_656 ?
Tb2 O13 2.427(3) 6_656 ?
Tb2 O17 2.900(3) 6_656 ?
Tb2 Co3 3.3064(6) 6_656 ?
O20 N20 1.249(7) . ?
N20 O21 1.236(5) 6_657 ?
N20 O21 1.236(5) . ?
O23 N21 1.626(11) . ?
N21 O22 1.296(17) . ?
N21 O24 1.403(13) . ?
