#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305898.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_4305898
loop_
_publ_author_name
'Xueqin Song'
'Xiaoyan Zhou'
'Weisheng Liu'
'Wei Dou'
'Jingxin Ma'
'Xiaoliang Tang'
'Jiangrong Zheng'
_publ_section_title
;
Synthesis, Structures, and Luminescence Properties of Lanthanide Complexes
with Structurally Related New Tetrapodal Ligands Featuring Salicylamide
Pendant Arms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11501
_journal_page_last               11513
_journal_paper_doi               10.1021/ic8008267
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         Tb2,C114H104N16O16,H6O3,N6O18
_chemical_formula_sum            'C114 H110 N22 O37 Tb2'
_chemical_formula_weight         2698.08
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.973(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.413(7)
_cell_length_b                   16.467(4)
_cell_length_c                   26.825(6)
_cell_measurement_reflns_used    4955
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.952
_cell_measurement_theta_min      2.421
_cell_volume                     12579(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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            32545
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5496
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         11029
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                6219
_reflns_number_total             11029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008267_si_007.cif
_cod_data_source_block           060510f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305898
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
Tb1 Tb 0.177811(14) -0.07953(2) 1.059580(15) 0.03922(15) Uani 1 1 d . . .
N1 N 0.2746(2) -0.1328(4) 0.9827(2) 0.0408(16) Uani 1 1 d . . .
H1 H 0.2860 -0.1331 0.9586 0.049 Uiso 1 1 calc R . .
N2 N 0.3336(3) -0.0478(5) 1.0890(3) 0.061(2) Uani 1 1 d . . .
N3 N 0.2130(2) 0.1696(4) 1.0972(2) 0.0509(18) Uani 1 1 d . . .
H3 H 0.2194 0.2205 1.0977 0.061 Uiso 1 1 calc R . .
N4 N 0.2447(3) 0.2603(4) 1.1929(3) 0.0573(19) Uani 1 1 d . . .
N5 N 0.4797(3) 0.1070(5) 1.0659(3) 0.066(2) Uani 1 1 d . . .
H5 H 0.4536 0.1077 1.0370 0.079 Uiso 1 1 calc R . .
N6 N 0.4379(3) 0.2524(5) 1.0191(3) 0.066(2) Uani 1 1 d . . .
N7 N 0.3691(2) -0.0396(4) 0.7936(3) 0.0566(19) Uani 1 1 d . . .
H7 H 0.3950 -0.0265 0.8208 0.068 Uiso 1 1 calc R . .
N8 N 0.4044(4) -0.1464(6) 0.7429(4) 0.092(3) Uani 1 1 d . . .
N9 N 0.1404(4) -0.0431(5) 1.1375(5) 0.076(3) Uani 1 1 d . . .
N10 N 0.1829(2) -0.2514(4) 1.0938(3) 0.0467(17) Uani 1 1 d . . .
N11 N 0.0972(3) -0.1174(6) 0.9608(4) 0.070(2) Uani 1 1 d . . .
O1 O 0.26927(17) 0.0022(3) 0.91197(19) 0.0387(12) Uani 1 1 d . . .
O2 O 0.21507(19) -0.0906(3) 1.0015(2) 0.0478(14) Uani 1 1 d . . .
O3 O 0.31305(18) 0.1937(3) 0.96571(18) 0.0397(13) Uani 1 1 d . . .
O4 O 0.1840(2) 0.0581(3) 1.0488(2) 0.0570(16) Uani 1 1 d . . .
O5 O 0.41361(17) 0.0181(3) 0.9845(2) 0.0412(13) Uani 1 1 d . . .
O6 O 0.5415(3) 0.0386(5) 1.1222(3) 0.118(3) Uani 1 1 d . . .
O7 O 0.35925(19) 0.1007(3) 0.8546(2) 0.0455(14) Uani 1 1 d . . .
O8 O 0.3076(2) 0.0053(4) 0.7180(3) 0.075(2) Uani 1 1 d . . .
O9 O 0.1843(3) -0.0518(4) 1.1526(2) 0.0685(18) Uani 1 1 d . . .
O10 O 0.1151(3) -0.0451(4) 1.0874(3) 0.076(2) Uani 1 1 d . . .
O11 O 0.1250(4) -0.0338(7) 1.1717(4) 0.151(4) Uani 1 1 d . . .
O12 O 0.1539(2) -0.2067(4) 1.1018(3) 0.0699(19) Uani 1 1 d . . .
O13 O 0.2105(2) -0.2172(3) 1.0768(2) 0.0556(15) Uani 1 1 d . . .
O14 O 0.1845(2) -0.3256(3) 1.0998(2) 0.0556(15) Uani 1 1 d . . .
O15 O 0.1073(3) -0.0459(5) 0.9767(3) 0.085(2) Uani 1 1 d . . .
O16 O 0.1253(2) -0.1712(4) 0.9888(3) 0.0727(19) Uani 1 1 d . . .
O17 O 0.0619(3) -0.1350(6) 0.9184(3) 0.118(3) Uani 1 1 d . . .
O18 O 0.25762(19) -0.0576(3) 1.1175(2) 0.0551(15) Uani 1 1 d . . .
H2 H 0.2786 -0.0662 1.1059 0.080 Uiso 1 1 d R . .
H4 H 0.2687 -0.0668 1.1519 0.080 Uiso 1 1 d R . .
O19 O 0.5000 0.5246(15) 0.7500 0.308(13) Uani 1 2 d SU . .
H6 H 0.4994 0.4943 0.7754 0.080 Uiso 1 1 d R . .
C1 C 0.3382(2) 0.0807(4) 0.9288(3) 0.0292(15) Uani 1 1 d . . .
C2 C 0.2888(2) 0.0582(4) 0.8863(3) 0.0336(17) Uani 1 1 d . . .
H2A H 0.2694 0.1064 0.8744 0.040 Uiso 1 1 calc R . .
H2B H 0.2905 0.0333 0.8543 0.040 Uiso 1 1 calc R . .
C3 C 0.3373(3) 0.1182(4) 0.9801(3) 0.0348(17) Uani 1 1 d . . .
H3A H 0.3215 0.0820 0.9953 0.042 Uiso 1 1 calc R . .
H3B H 0.3691 0.1267 1.0076 0.042 Uiso 1 1 calc R . .
C4 C 0.3666(2) 0.0023(4) 0.9454(3) 0.0392(19) Uani 1 1 d . . .
H4A H 0.3517 -0.0350 0.9612 0.047 Uiso 1 1 calc R . .
H4B H 0.3671 -0.0232 0.9130 0.047 Uiso 1 1 calc R . .
C5 C 0.3599(3) 0.1390(4) 0.9025(3) 0.0355(18) Uani 1 1 d . . .
H5A H 0.3421 0.1892 0.8927 0.043 Uiso 1 1 calc R . .
H5B H 0.3920 0.1516 0.9279 0.043 Uiso 1 1 calc R . .
C6 C 0.2334(3) -0.0990(4) 0.9691(3) 0.0335(17) Uani 1 1 d . . .
C7 C 0.2064(2) -0.0750(4) 0.9102(3) 0.0314(16) Uani 1 1 d . . .
C8 C 0.2248(3) -0.0253(4) 0.8816(3) 0.0339(17) Uani 1 1 d . . .
C9 C 0.1981(3) -0.0064(4) 0.8277(3) 0.0375(18) Uani 1 1 d . . .
H9 H 0.2106 0.0257 0.8087 0.045 Uiso 1 1 calc R . .
C10 C 0.1529(3) -0.0347(5) 0.8015(3) 0.049(2) Uani 1 1 d . . .
H10 H 0.1352 -0.0212 0.7648 0.059 Uiso 1 1 calc R . .
C11 C 0.1330(3) -0.0832(6) 0.8286(3) 0.057(2) Uani 1 1 d . . .
H11 H 0.1023 -0.1017 0.8106 0.068 Uiso 1 1 calc R . .
C12 C 0.1603(3) -0.1032(5) 0.8831(3) 0.050(2) Uani 1 1 d . . .
H12 H 0.1477 -0.1358 0.9019 0.060 Uiso 1 1 calc R . .
C13 C 0.3023(3) -0.1700(5) 1.0360(3) 0.051(2) Uani 1 1 d . . .
H13A H 0.3137 -0.2223 1.0302 0.062 Uiso 1 1 calc R . .
H13B H 0.2821 -0.1796 1.0546 0.062 Uiso 1 1 calc R . .
C14 C 0.3433(3) -0.1195(6) 1.0726(3) 0.050(2) Uani 1 1 d . . .
C15 C 0.3892(4) -0.1461(7) 1.0900(4) 0.073(3) Uani 1 1 d . . .
H15 H 0.3955 -0.1960 1.0783 0.088 Uiso 1 1 calc R . .
C16 C 0.4256(4) -0.0975(10) 1.1250(5) 0.098(4) Uani 1 1 d . . .
H16 H 0.4566 -0.1145 1.1376 0.118 Uiso 1 1 calc R . .
C17 C 0.4149(4) -0.0242(9) 1.1405(5) 0.086(4) Uani 1 1 d . . .
H17 H 0.4387 0.0103 1.1631 0.103 Uiso 1 1 calc R . .
C18 C 0.3689(4) -0.0021(7) 1.1226(4) 0.080(3) Uani 1 1 d . . .
H18 H 0.3619 0.0471 1.1344 0.096 Uiso 1 1 calc R . .
C19 C 0.1952(3) 0.1310(5) 1.0497(3) 0.0399(19) Uani 1 1 d . . .
C20 C 0.1887(3) 0.1750(4) 0.9990(3) 0.0368(18) Uani 1 1 d . . .
C21 C 0.1853(3) 0.2582(4) 0.9909(3) 0.0372(18) Uani 1 1 d . . .
C22 C 0.1804(3) 0.2926(5) 0.9419(3) 0.057(2) Uani 1 1 d . . .
H22 H 0.1785 0.3487 0.9375 0.068 Uiso 1 1 calc R . .
C23 C 0.1784(4) 0.2438(6) 0.8999(3) 0.069(3) Uani 1 1 d . . .
H23 H 0.1762 0.2669 0.8672 0.083 Uiso 1 1 calc R . .
C24 C 0.1796(4) 0.1601(6) 0.9054(4) 0.084(4) Uani 1 1 d . . .
H24 H 0.1770 0.1268 0.8763 0.101 Uiso 1 1 calc R . .
C25 C 0.1846(4) 0.1270(6) 0.9547(3) 0.068(3) Uani 1 1 d . . .
H25 H 0.1853 0.0708 0.9584 0.081 Uiso 1 1 calc R . .
C26 C 0.2222(5) 0.1291(6) 1.1486(3) 0.088(4) Uani 1 1 d . . .
H26A H 0.2501 0.0959 1.1589 0.106 Uiso 1 1 calc R . .
H26B H 0.1961 0.0932 1.1433 0.106 Uiso 1 1 calc R . .
C27 C 0.2289(3) 0.1861(5) 1.1945(3) 0.051(2) Uani 1 1 d . . .
C28 C 0.2188(3) 0.1584(5) 1.2367(3) 0.060(2) Uani 1 1 d . . .
H28 H 0.2083 0.1055 1.2364 0.072 Uiso 1 1 calc R . .
C29 C 0.2245(3) 0.2101(7) 1.2791(4) 0.068(3) Uani 1 1 d . . .
H29 H 0.2171 0.1937 1.3077 0.082 Uiso 1 1 calc R . .
C30 C 0.2411(4) 0.2861(6) 1.2781(4) 0.066(3) Uani 1 1 d . . .
H30 H 0.2462 0.3221 1.3068 0.080 Uiso 1 1 calc R . .
C31 C 0.2504(4) 0.3090(6) 1.2353(4) 0.068(3) Uani 1 1 d . . .
H31 H 0.2613 0.3615 1.2352 0.082 Uiso 1 1 calc R . .
C32 C 0.5028(3) 0.0397(6) 1.0820(4) 0.062(3) Uani 1 1 d . . .
C33 C 0.4843(3) -0.0365(5) 1.0514(3) 0.047(2) Uani 1 1 d . . .
C34 C 0.4409(3) -0.0476(5) 1.0059(3) 0.0393(19) Uani 1 1 d . . .
C35 C 0.4278(3) -0.1262(5) 0.9847(4) 0.053(2) Uani 1 1 d . . .
H35 H 0.3998 -0.1333 0.9536 0.063 Uiso 1 1 calc R . .
C36 C 0.4551(3) -0.1928(5) 1.0085(4) 0.063(3) Uani 1 1 d . . .
H36 H 0.4451 -0.2443 0.9939 0.075 Uiso 1 1 calc R . .
C37 C 0.4971(3) -0.1835(6) 1.0540(5) 0.070(3) Uani 1 1 d . . .
H37 H 0.5155 -0.2286 1.0706 0.084 Uiso 1 1 calc R . .
C38 C 0.5116(3) -0.1076(7) 1.0744(4) 0.068(3) Uani 1 1 d . . .
H38 H 0.5405 -0.1019 1.1045 0.082 Uiso 1 1 calc R . .
C39 C 0.4981(4) 0.1815(7) 1.0969(4) 0.101(4) Uani 1 1 d . . .
H39A H 0.5321 0.1805 1.1128 0.122 Uiso 1 1 calc R . .
H39B H 0.4884 0.1849 1.1267 0.122 Uiso 1 1 calc R . .
C40 C 0.4805(4) 0.2549(6) 1.0605(4) 0.069(3) Uani 1 1 d . . .
C41 C 0.5083(4) 0.3238(7) 1.0698(5) 0.094(4) Uani 1 1 d . . .
H41 H 0.5374 0.3254 1.0998 0.113 Uiso 1 1 calc R . .
C42 C 0.4934(5) 0.3891(8) 1.0358(7) 0.133(6) Uani 1 1 d . . .
H42 H 0.5128 0.4337 1.0400 0.159 Uiso 1 1 calc R . .
C43 C 0.4491(5) 0.3864(7) 0.9955(6) 0.102(4) Uani 1 1 d . . .
H43 H 0.4363 0.4312 0.9731 0.123 Uiso 1 1 calc R . .
C44 C 0.4234(4) 0.3162(7) 0.9883(5) 0.080(3) Uani 1 1 d . . .
H44 H 0.3936 0.3145 0.9594 0.096 Uiso 1 1 calc R . .
C45 C 0.3449(3) 0.0186(5) 0.7588(3) 0.049(2) Uani 1 1 d . . .
C46 C 0.3646(3) 0.1019(5) 0.7709(3) 0.045(2) Uani 1 1 d . . .
C47 C 0.3720(3) 0.1424(5) 0.8193(3) 0.0412(19) Uani 1 1 d . . .
C48 C 0.3895(3) 0.2214(5) 0.8282(3) 0.051(2) Uani 1 1 d . . .
H48 H 0.3929 0.2495 0.8598 0.061 Uiso 1 1 calc R . .
C49 C 0.4018(4) 0.2573(6) 0.7896(4) 0.080(3) Uani 1 1 d . . .
H49 H 0.4151 0.3088 0.7960 0.095 Uiso 1 1 calc R . .
C50 C 0.3945(5) 0.2173(7) 0.7420(5) 0.096(4) Uani 1 1 d . . .
H50 H 0.4015 0.2429 0.7156 0.115 Uiso 1 1 calc R . .
C51 C 0.3772(4) 0.1413(7) 0.7330(4) 0.086(4) Uani 1 1 d . . .
H51 H 0.3735 0.1145 0.7009 0.103 Uiso 1 1 calc R . .
C52 C 0.3546(3) -0.1229(5) 0.7883(4) 0.064(3) Uani 1 1 d . . .
H52A H 0.3217 -0.1259 0.7629 0.076 Uiso 1 1 calc R . .
H52B H 0.3574 -0.1419 0.8238 0.076 Uiso 1 1 calc R . .
C53 C 0.3815(3) -0.1785(6) 0.7687(4) 0.060(2) Uani 1 1 d . . .
C54 C 0.3823(4) -0.2590(7) 0.7795(5) 0.082(3) Uani 1 1 d . . .
H54 H 0.3650 -0.2789 0.7978 0.098 Uiso 1 1 calc R . .
C55 C 0.4073(6) -0.3097(9) 0.7644(7) 0.123(5) Uani 1 1 d . . .
H55 H 0.4086 -0.3646 0.7731 0.148 Uiso 1 1 calc R . .
C56 C 0.4302(5) -0.2823(11) 0.7369(7) 0.133(6) Uani 1 1 d . . .
H56 H 0.4468 -0.3175 0.7244 0.159 Uiso 1 1 calc R . .
C57 C 0.4293(5) -0.1973(12) 0.7266(6) 0.133(6) Uani 1 1 d . . .
H57 H 0.4463 -0.1768 0.7082 0.160 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O4 Tb1 O2 84.2(2) . . ?
O4 Tb1 O18 79.0(2) . . ?
O2 Tb1 O18 75.90(19) . . ?
O4 Tb1 O16 125.2(2) . . ?
O2 Tb1 O16 78.2(2) . . ?
O18 Tb1 O16 142.2(2) . . ?
O4 Tb1 O15 75.8(3) . . ?
O2 Tb1 O15 85.9(2) . . ?
O18 Tb1 O15 150.2(3) . . ?
O16 Tb1 O15 51.6(2) . . ?
O4 Tb1 O10 86.1(2) . . ?
O2 Tb1 O10 157.3(2) . . ?
O18 Tb1 O10 122.2(2) . . ?
O16 Tb1 O10 90.8(3) . . ?
O15 Tb1 O10 71.9(3) . . ?
O4 Tb1 O13 152.0(2) . . ?
O2 Tb1 O13 76.32(19) . . ?
O18 Tb1 O13 76.9(2) . . ?
O16 Tb1 O13 70.5(2) . . ?
O15 Tb1 O13 121.8(2) . . ?
O10 Tb1 O13 118.9(2) . . ?
O4 Tb1 O9 88.3(2) . . ?
O2 Tb1 O9 148.0(2) . . ?
O18 Tb1 O9 72.1(2) . . ?
O16 Tb1 O9 130.0(2) . . ?
O15 Tb1 O9 122.3(3) . . ?
O10 Tb1 O9 51.7(3) . . ?
O13 Tb1 O9 97.5(2) . . ?
O4 Tb1 O12 152.9(2) . . ?
O2 Tb1 O12 122.86(19) . . ?
O18 Tb1 O12 104.8(2) . . ?
O16 Tb1 O12 67.7(2) . . ?
O15 Tb1 O12 104.9(3) . . ?
O10 Tb1 O12 69.0(2) . . ?
O13 Tb1 O12 49.99(19) . . ?
O9 Tb1 O12 68.2(2) . . ?
C6 N1 C13 124.1(6) . . ?
C6 N1 H1 117.9 . . ?
C13 N1 H1 117.9 . . ?
C18 N2 C14 118.9(9) . . ?
C19 N3 C26 122.0(7) . . ?
C19 N3 H3 119.0 . . ?
C26 N3 H3 119.0 . . ?
C27 N4 C31 116.2(8) . . ?
C32 N5 C39 120.1(8) . . ?
C32 N5 H5 120.0 . . ?
C39 N5 H5 120.0 . . ?
C44 N6 C40 117.8(9) . . ?
C45 N7 C52 123.8(7) . . ?
C45 N7 H7 118.1 . . ?
C52 N7 H7 118.1 . . ?
C53 N8 C57 116.7(12) . . ?
O11 N9 O10 123.1(11) . . ?
O11 N9 O9 119.7(11) . . ?
O10 N9 O9 117.1(9) . . ?
O14 N10 O12 123.5(7) . . ?
O14 N10 O13 119.4(7) . . ?
O12 N10 O13 117.0(7) . . ?
O17 N11 O15 122.3(10) . . ?
O17 N11 O16 121.0(10) . . ?
O15 N11 O16 116.7(8) . . ?
C8 O1 C2 117.7(5) . . ?
C6 O2 Tb1 177.1(5) . . ?
C21 O3 C3 116.4(5) 7_557 . ?
C19 O4 Tb1 169.1(6) . . ?
C34 O5 C4 116.2(6) . . ?
C47 O7 C5 120.5(6) . . ?
N9 O9 Tb1 94.8(6) . . ?
N9 O10 Tb1 96.1(6) . . ?
N10 O12 Tb1 91.9(5) . . ?
N10 O13 Tb1 100.6(5) . . ?
N11 O15 Tb1 95.7(6) . . ?
N11 O16 Tb1 95.9(6) . . ?
Tb1 O18 H2 120.4 . . ?
Tb1 O18 H4 121.5 . . ?
H2 O18 H4 110.0 . . ?
C5 C1 C3 110.5(6) . . ?
C5 C1 C4 110.5(6) . . ?
C3 C1 C4 108.2(6) . . ?
C5 C1 C2 108.6(5) . . ?
C3 C1 C2 111.8(6) . . ?
C4 C1 C2 107.1(5) . . ?
O1 C2 C1 107.5(5) . . ?
O1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O3 C3 C1 108.8(5) . . ?
O3 C3 H3A 109.9 . . ?
C1 C3 H3A 109.9 . . ?
O3 C3 H3B 109.9 . . ?
C1 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O5 C4 C1 110.8(6) . . ?
O5 C4 H4A 109.5 . . ?
C1 C4 H4A 109.5 . . ?
O5 C4 H4B 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O7 C5 C1 107.6(5) . . ?
O7 C5 H5A 110.2 . . ?
C1 C5 H5A 110.2 . . ?
O7 C5 H5B 110.2 . . ?
C1 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
O2 C6 N1 123.4(7) . . ?
O2 C6 C7 119.1(7) . . ?
N1 C6 C7 117.4(6) . . ?
C12 C7 C8 119.1(7) . . ?
C12 C7 C6 117.6(7) . . ?
C8 C7 C6 123.3(6) . . ?
O1 C8 C9 124.8(7) . . ?
O1 C8 C7 115.0(6) . . ?
C9 C8 C7 120.1(7) . . ?
C8 C9 C10 120.3(7) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 121.5(8) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 118.3(8) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C7 120.8(8) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
N1 C13 C14 113.6(7) . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N2 C14 C15 121.1(9) . . ?
N2 C14 C13 116.8(8) . . ?
C15 C14 C13 122.0(9) . . ?
C14 C15 C16 119.3(11) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 118.7(11) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 119.1(11) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N2 C18 C17 123.0(11) . . ?
N2 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
O4 C19 N3 119.1(7) . . ?
O4 C19 C20 121.6(7) . . ?
N3 C19 C20 119.3(7) . . ?
C21 C20 C25 117.1(7) . . ?
C21 C20 C19 127.0(6) . . ?
C25 C20 C19 115.9(7) . . ?
C22 C21 C20 121.8(7) . . ?
C22 C21 O3 120.9(7) . 7_557 ?
C20 C21 O3 117.3(6) . 7_557 ?
C23 C22 C21 119.6(8) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.5(8) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.0(8) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C20 122.0(9) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
N3 C26 C27 113.5(7) . . ?
N3 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
N4 C27 C28 123.5(8) . . ?
N4 C27 C26 118.6(8) . . ?
C28 C27 C26 117.9(8) . . ?
C29 C28 C27 118.8(9) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 118.2(9) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C31 C30 C29 119.6(9) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N4 C31 C30 123.7(9) . . ?
N4 C31 H31 118.2 . . ?
C30 C31 H31 118.1 . . ?
O6 C32 N5 120.5(10) . . ?
O6 C32 C33 118.9(9) . . ?
N5 C32 C33 120.6(8) . . ?
C34 C33 C38 117.0(8) . . ?
C34 C33 C32 127.0(8) . . ?
C38 C33 C32 115.6(8) . . ?
O5 C34 C35 122.8(7) . . ?
O5 C34 C33 118.4(7) . . ?
C35 C34 C33 118.8(7) . . ?
C36 C35 C34 122.0(9) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 120.0(9) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.4(9) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C37 C38 C33 122.7(9) . . ?
C37 C38 H38 118.7 . . ?
C33 C38 H38 118.7 . . ?
N5 C39 C40 111.0(8) . . ?
N5 C39 H39A 109.4 . . ?
C40 C39 H39A 109.4 . . ?
N5 C39 H39B 109.4 . . ?
C40 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N6 C40 C41 120.6(10) . . ?
N6 C40 C39 118.7(9) . . ?
C41 C40 C39 120.7(10) . . ?
C42 C41 C40 121.0(11) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 117.1(12) . . ?
C43 C42 H42 121.5 . . ?
C41 C42 H42 121.5 . . ?
C42 C43 C44 118.9(12) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
N6 C44 C43 124.3(11) . . ?
N6 C44 H44 117.8 . . ?
C43 C44 H44 117.8 . . ?
O8 C45 N7 122.7(8) . . ?
O8 C45 C46 120.6(8) . . ?
N7 C45 C46 116.7(8) . . ?
C47 C46 C51 118.1(8) . . ?
C47 C46 C45 122.5(7) . . ?
C51 C46 C45 119.4(8) . . ?
O7 C47 C46 115.3(7) . . ?
O7 C47 C48 124.2(7) . . ?
C46 C47 C48 120.4(7) . . ?
C49 C48 C47 119.0(8) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C50 C49 C48 120.3(9) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 120.8(10) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C46 121.2(10) . . ?
C50 C51 H51 119.4 . . ?
C46 C51 H51 119.4 . . ?
N7 C52 C53 114.8(8) . . ?
N7 C52 H52A 108.6 . . ?
C53 C52 H52A 108.6 . . ?
N7 C52 H52B 108.6 . . ?
C53 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
N8 C53 C54 123.2(11) . . ?
N8 C53 C52 117.6(9) . . ?
C54 C53 C52 119.2(10) . . ?
C55 C54 C53 120.6(13) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C56 C55 C54 119.7(15) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C55 C56 C57 118.5(14) . . ?
C55 C56 H56 120.7 . . ?
C57 C56 H56 120.7 . . ?
N8 C57 C56 121.2(15) . . ?
N8 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
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
Tb1 O4 2.303(5) . ?
Tb1 O2 2.317(5) . ?
Tb1 O18 2.354(5) . ?
Tb1 O16 2.441(6) . ?
Tb1 O15 2.448(7) . ?
Tb1 O10 2.450(6) . ?
Tb1 O13 2.450(5) . ?
Tb1 O9 2.460(6) . ?
Tb1 O12 2.636(6) . ?
N1 C6 1.309(9) . ?
N1 C13 1.459(9) . ?
N1 H1 0.8600 . ?
N2 C18 1.327(12) . ?
N2 C14 1.340(11) . ?
N3 C19 1.319(9) . ?
N3 C26 1.447(10) . ?
N3 H3 0.8600 . ?
N4 C27 1.327(10) . ?
N4 C31 1.340(10) . ?
N5 C32 1.294(11) . ?
N5 C39 1.458(12) . ?
N5 H5 0.8600 . ?
N6 C44 1.295(12) . ?
N6 C40 1.331(11) . ?
N7 C45 1.330(10) . ?
N7 C52 1.435(11) . ?
N7 H7 0.8600 . ?
N8 C53 1.303(12) . ?
N8 C57 1.339(15) . ?
N9 O11 1.213(10) . ?
N9 O10 1.239(11) . ?
N9 O9 1.271(11) . ?
N10 O14 1.232(8) . ?
N10 O12 1.258(8) . ?
N10 O13 1.269(8) . ?
N11 O17 1.243(10) . ?
N11 O15 1.247(10) . ?
N11 O16 1.253(10) . ?
O1 C8 1.364(8) . ?
O1 C2 1.435(8) . ?
O2 C6 1.238(8) . ?
O3 C21 1.391(8) 7_557 ?
O3 C3 1.424(8) . ?
O4 C19 1.247(9) . ?
O5 C34 1.349(9) . ?
O5 C4 1.429(8) . ?
O6 C32 1.240(10) . ?
O7 C47 1.360(8) . ?
O7 C5 1.423(8) . ?
O8 C45 1.238(9) . ?
O18 H2 0.8499 . ?
O18 H4 0.8498 . ?
O19 H6 0.8500 . ?
C1 C5 1.513(9) . ?
C1 C3 1.519(9) . ?
C1 C4 1.525(9) . ?
C1 C2 1.534(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.497(10) . ?
C7 C12 1.397(10) . ?
C7 C8 1.402(9) . ?
C8 C9 1.367(10) . ?
C9 C10 1.372(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.394(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(11) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.500(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.384(12) . ?
C15 C16 1.387(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(15) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.479(10) . ?
C20 C21 1.384(10) . ?
C20 C25 1.388(10) . ?
C21 C22 1.380(10) . ?
C21 O3 1.391(8) 7_557 ?
C22 C23 1.363(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(12) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.490(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.375(11) . ?
C28 C29 1.371(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.361(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.352(13) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.477(13) . ?
C33 C34 1.405(11) . ?
C33 C38 1.429(12) . ?
C34 C35 1.404(11) . ?
C35 C36 1.372(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.363(13) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.505(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.388(13) . ?
C41 C42 1.359(16) . ?
C41 H41 0.9300 . ?
C42 C43 1.355(16) . ?
C42 H42 0.9300 . ?
C43 C44 1.376(15) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.484(11) . ?
C46 C47 1.389(10) . ?
C46 C51 1.395(11) . ?
C47 C48 1.394(11) . ?
C48 C49 1.382(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.367(13) . ?
C49 H49 0.9300 . ?
C50 C51 1.344(14) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C53 1.485(12) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.356(13) . ?
C54 C55 1.323(16) . ?
C54 H54 0.9300 . ?
C55 C56 1.31(2) . ?
C55 H55 0.9300 . ?
C56 C57 1.42(2) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
