#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/14/2231498.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2231498
loop_
_publ_author_name
'Shen, Jin-Bei'
'Liu, Jia-Lu'
'Zhao, Guo-Liang'
_publ_section_title
;
 Tetrakis(μ-2-phenoxypropionato)-κ³O,O':O';κ³O:O,O';κ⁴O:O'-bis[(1,10-phenanthroline-κ²N,N')(2-phenoxypropionato-κ²O,O')terbium(III)]
;
_journal_coeditor_code           HB6349
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1234
_journal_paper_doi               10.1107/S1600536811032041
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Tb2 (C9 H9 O3)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C78 H70 N4 O18 Tb2'
_chemical_formula_sum            'C78 H70 N4 O18 Tb2'
_chemical_formula_weight         1669.24
_chemical_name_systematic
;
Tetrakis(μ-2-phenoxypropionato)-κ³O,O':O';
κ³O:O,O';κ⁴O:O'-bis[(1,10-
phenanthroline-κ²N,N')(2-phenoxypropionato-
κ²O,O')terbium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.585(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4747(3)
_cell_length_b                   25.8130(8)
_cell_length_c                   13.8530(3)
_cell_measurement_reflns_used    4163
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.88
_cell_volume                     3532.35(18)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24708
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.807
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0328
_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)+(0.0302P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                4431
_reflns_number_total             6213
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6349.cif
_cod_data_source_block           I
_cod_original_cell_volume        3532.35(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231498
_cod_database_fobs_code          2231498
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Tb Tb1 0.046508(18) -0.002691(7) 0.159782(15) 0.02642(8) Uani d . 1 1
O O1 -0.0327(3) -0.08517(10) 0.1979(2) 0.0380(7) Uani d . 1 1
O O2 -0.1196(3) -0.01283(11) 0.2169(2) 0.0433(8) Uani d . 1 1
O O3 -0.0956(3) -0.13390(12) 0.3442(3) 0.0525(9) Uani d . 1 1
O O4 0.1664(3) -0.06735(10) 0.1225(2) 0.0345(7) Uani d . 1 1
O O6 0.3286(3) -0.15208(12) 0.1539(3) 0.0552(9) Uani d . 1 1
O O7 0.2552(3) 0.04186(10) 0.1987(2) 0.0356(7) Uani d . 1 1
O O8 0.1174(3) 0.03129(10) 0.0185(2) 0.0328(7) Uani d . 1 1
O O9 0.4080(3) 0.11053(10) 0.1575(2) 0.0420(7) Uani d . 1 1
N N1 0.1196(3) 0.06788(12) 0.3146(3) 0.0328(8) Uani d . 1 1
N N2 0.2183(3) -0.03039(13) 0.3569(3) 0.0324(8) Uani d . 1 1
C C1 -0.1022(4) -0.06115(17) 0.2289(3) 0.0362(10) Uani d . 1 1
C C2 -0.1734(4) -0.09094(17) 0.2798(4) 0.0427(11) Uani d . 1 1
H H2 -0.1920 -0.0677 0.3263 0.051 Uiso calc R 1 1
C C3 -0.3045(5) -0.1141(2) 0.1872(4) 0.0663(16) Uani d . 1 1
H H3A -0.3503 -0.1315 0.2196 0.099 Uiso calc R 1 1
H H3B -0.2848 -0.1383 0.1448 0.099 Uiso calc R 1 1
H H3C -0.3612 -0.0869 0.1385 0.099 Uiso calc R 1 1
C C4 0.0131(5) -0.12456(18) 0.4496(4) 0.0439(12) Uani d . 1 1
C C5 0.0494(5) -0.0768(2) 0.5007(4) 0.0534(13) Uani d . 1 1
H H5 0.0031 -0.0471 0.4625 0.064 Uiso calc R 1 1
C C6 0.1566(5) -0.0739(2) 0.6107(4) 0.0627(15) Uani d . 1 1
H H6 0.1809 -0.0419 0.6464 0.075 Uiso calc R 1 1
C C7 0.2266(6) -0.1169(3) 0.6671(4) 0.0693(17) Uani d . 1 1
H H7 0.2978 -0.1143 0.7408 0.083 Uiso calc R 1 1
C C8 0.1909(6) -0.1642(2) 0.6140(5) 0.0674(16) Uani d . 1 1
H H8 0.2395 -0.1936 0.6517 0.081 Uiso calc R 1 1
C C9 0.0842(5) -0.16841(19) 0.5056(4) 0.0563(14) Uani d . 1 1
H H9 0.0603 -0.2005 0.4703 0.068 Uiso calc R 1 1
C C10 0.1568(4) -0.08626(15) 0.0355(4) 0.0331(10) Uani d . 1 1
C C11 0.2390(4) -0.13420(16) 0.0440(4) 0.0403(11) Uani d . 1 1
H H11 0.1756 -0.1622 0.0022 0.048 Uiso calc R 1 1
C C12 0.3243(5) -0.12405(19) -0.0090(4) 0.0591(14) Uani d . 1 1
H H12A 0.3722 -0.1551 -0.0062 0.089 Uiso calc R 1 1
H H12B 0.3881 -0.0969 0.0313 0.089 Uiso calc R 1 1
H H12C 0.2667 -0.1138 -0.0857 0.089 Uiso calc R 1 1
C C13 0.2775(6) -0.18248(16) 0.2065(4) 0.0499(13) Uani d . 1 1
C C14 0.3778(6) -0.20956(19) 0.2975(5) 0.0693(16) Uani d . 1 1
H H14 0.4675 -0.2080 0.3152 0.083 Uiso calc R 1 1
C C15 0.3408(9) -0.2388(2) 0.3610(5) 0.095(2) Uani d . 1 1
H H15 0.4063 -0.2574 0.4223 0.114 Uiso calc R 1 1
C C16 0.2108(10) -0.2408(3) 0.3352(7) 0.106(3) Uani d . 1 1
H H16 0.1873 -0.2607 0.3786 0.127 Uiso calc R 1 1
C C17 0.1134(7) -0.2138(2) 0.2457(6) 0.0821(19) Uani d . 1 1
H H17 0.0240 -0.2153 0.2288 0.099 Uiso calc R 1 1
C C18 0.1462(6) -0.18462(18) 0.1811(4) 0.0566(14) Uani d . 1 1
H H18 0.0795 -0.1663 0.1201 0.068 Uiso calc R 1 1
C C19 0.2271(4) 0.04761(14) 0.1005(4) 0.0290(9) Uani d . 1 1
C C20 0.3272(4) 0.07338(16) 0.0744(3) 0.0350(10) Uani d . 1 1
H H20 0.2781 0.0902 0.0008 0.042 Uiso calc R 1 1
C C21 0.4238(5) 0.03316(18) 0.0743(4) 0.0519(13) Uani d . 1 1
H H21A 0.4882 0.0498 0.0600 0.078 Uiso calc R 1 1
H H21B 0.3735 0.0079 0.0169 0.078 Uiso calc R 1 1
H H21C 0.4705 0.0163 0.1460 0.078 Uiso calc R 1 1
C C22 0.3444(5) 0.15387(16) 0.1655(4) 0.0421(11) Uani d . 1 1
C C23 0.2139(6) 0.16749(19) 0.0909(5) 0.0788(19) Uani d . 1 1
H H23 0.1596 0.1463 0.0299 0.095 Uiso calc R 1 1
C C24 0.1635(7) 0.2129(2) 0.1072(6) 0.105(2) Uani d . 1 1
H H24 0.0756 0.2228 0.0545 0.126 Uiso calc R 1 1
C C25 0.2377(7) 0.2438(2) 0.1973(6) 0.093(2) Uani d . 1 1
H H25 0.2009 0.2739 0.2075 0.112 Uiso calc R 1 1
C C26 0.3668(7) 0.2296(2) 0.2725(5) 0.0803(18) Uani d . 1 1
H H26 0.4192 0.2503 0.3350 0.096 Uiso calc R 1 1
C C27 0.4214(5) 0.18466(19) 0.2569(4) 0.0612(14) Uani d . 1 1
H H27 0.5102 0.1754 0.3085 0.073 Uiso calc R 1 1
C C28 0.0718(5) 0.11558(16) 0.2958(4) 0.0424(11) Uani d . 1 1
H H28 -0.0033 0.1230 0.2260 0.051 Uiso calc R 1 1
C C29 0.1269(5) 0.15552(17) 0.3740(4) 0.0534(13) Uani d . 1 1
H H29 0.0896 0.1886 0.3566 0.064 Uiso calc R 1 1
C C30 0.2360(5) 0.14519(18) 0.4762(4) 0.0502(13) Uani d . 1 1
H H30 0.2738 0.1713 0.5298 0.060 Uiso calc R 1 1
C C31 0.4063(5) 0.08146(19) 0.6069(4) 0.0457(12) Uani d . 1 1
H H31 0.4490 0.1067 0.6619 0.055 Uiso calc R 1 1
C C32 0.4537(5) 0.03306(19) 0.6286(4) 0.0442(12) Uani d . 1 1
H H32 0.5291 0.0254 0.6980 0.053 Uiso calc R 1 1
C C33 0.4339(4) -0.05845(18) 0.5669(4) 0.0424(11) Uani d . 1 1
H H33 0.5067 -0.0682 0.6360 0.051 Uiso calc R 1 1
C C34 0.3696(4) -0.09424(18) 0.4848(4) 0.0434(12) Uani d . 1 1
H H34 0.3963 -0.1288 0.4978 0.052 Uiso calc R 1 1
C C35 0.2631(4) -0.07870(16) 0.3806(3) 0.0367(11) Uani d . 1 1
H H35 0.2211 -0.1036 0.3247 0.044 Uiso calc R 1 1
C C36 0.2919(4) 0.09550(17) 0.5014(4) 0.0378(11) Uani d . 1 1
C C37 0.2292(4) 0.05749(15) 0.4173(3) 0.0311(10) Uani d . 1 1
C C38 0.2803(4) 0.00542(15) 0.4403(3) 0.0303(9) Uani d . 1 1
C C39 0.3908(4) -0.00710(17) 0.5475(4) 0.0366(10) Uani d . 1 1
O O5 0.0824(3) -0.07015(10) -0.0636(2) 0.0376(7) Uani d . 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O8 Tb1 O5 3 3 73.53(9)
O8 Tb1 O4 3 . 78.03(9)
O5 Tb1 O4 3 . 134.94(9)
O8 Tb1 O2 3 . 88.12(9)
O5 Tb1 O2 3 . 84.17(9)
O4 Tb1 O2 . . 129.28(9)
O8 Tb1 O7 3 . 123.42(9)
O5 Tb1 O7 3 . 90.70(9)
O4 Tb1 O7 . . 76.66(9)
O2 Tb1 O7 . . 145.12(9)
O8 Tb1 O1 3 . 76.59(9)
O5 Tb1 O1 3 . 128.11(9)
O4 Tb1 O1 . . 76.04(9)
O2 Tb1 O1 . . 53.26(9)
O7 Tb1 O1 . . 141.13(9)
O8 Tb1 N2 3 . 145.04(10)
O5 Tb1 N2 3 . 139.61(10)
O4 Tb1 N2 . . 79.43(9)
O2 Tb1 N2 . . 85.83(10)
O7 Tb1 N2 . . 75.96(10)
O1 Tb1 N2 . . 72.25(10)
O8 Tb1 N1 3 . 147.14(10)
O5 Tb1 N1 3 . 75.70(10)
O4 Tb1 N1 . . 133.55(10)
O2 Tb1 N1 . . 77.51(10)
O7 Tb1 N1 . . 67.82(9)
O1 Tb1 N1 . . 115.16(9)
N2 Tb1 N1 . . 63.94(10)
O8 Tb1 O8 3 . 72.87(10)
O5 Tb1 O8 3 . 69.72(9)
O4 Tb1 O8 . . 68.89(8)
O2 Tb1 O8 . . 151.00(10)
O7 Tb1 O8 . . 50.91(8)
O1 Tb1 O8 . . 137.20(9)
N2 Tb1 O8 . . 122.24(9)
N1 Tb1 O8 . . 106.74(9)
O8 Tb1 C1 3 . 83.55(10)
O5 Tb1 C1 3 . 108.06(11)
O4 Tb1 C1 . . 102.55(11)
O2 Tb1 C1 . . 26.86(10)
O7 Tb1 C1 . . 151.27(10)
O1 Tb1 C1 . . 26.56(10)
N2 Tb1 C1 . . 75.69(11)
N1 Tb1 C1 . . 95.31(11)
O8 Tb1 C1 . . 156.04(10)
O8 Tb1 C19 3 . 98.59(11)
O5 Tb1 C19 3 . 79.34(10)
O4 Tb1 C19 . . 71.15(9)
O2 Tb1 C19 . . 159.56(10)
O7 Tb1 C19 . . 25.05(9)
O1 Tb1 C19 . . 147.09(10)
N2 Tb1 C19 . . 98.96(11)
N1 Tb1 C19 . . 86.73(10)
O8 Tb1 C19 . . 25.87(9)
C1 Tb1 C19 . . 172.60(12)
O8 Tb1 Tb1 3 3 38.89(6)
O5 Tb1 Tb1 3 3 66.82(6)
O4 Tb1 Tb1 . 3 69.02(6)
O2 Tb1 Tb1 . 3 123.73(7)
O7 Tb1 Tb1 . 3 84.72(6)
O1 Tb1 Tb1 . 3 110.26(6)
N2 Tb1 Tb1 . 3 146.08(7)
N1 Tb1 Tb1 . 3 132.89(7)
O8 Tb1 Tb1 . 3 33.99(6)
C1 Tb1 Tb1 . 3 122.32(8)
C19 Tb1 Tb1 . 3 59.75(9)
C1 O1 Tb1 . . 90.8(2)
C1 O2 Tb1 . . 92.9(2)
C4 O3 C2 . . 118.1(3)
C10 O4 Tb1 . . 134.8(3)
C13 O6 C11 . . 118.8(4)
C19 O7 Tb1 . . 97.8(2)
C19 O8 Tb1 . 3 162.5(3)
C19 O8 Tb1 . . 89.2(2)
Tb1 O8 Tb1 3 . 107.13(10)
C22 O9 C20 . . 117.5(3)
C28 N1 C37 . . 117.4(4)
C28 N1 Tb1 . . 124.2(3)
C37 N1 Tb1 . . 117.5(2)
C35 N2 C38 . . 117.3(4)
C35 N2 Tb1 . . 121.7(3)
C38 N2 Tb1 . . 120.5(3)
O1 C1 O2 . . 122.2(4)
O1 C1 C2 . . 119.6(4)
O2 C1 C2 . . 118.1(4)
O1 C1 Tb1 . . 62.6(2)
O2 C1 Tb1 . . 60.2(2)
C2 C1 Tb1 . . 173.7(3)
O3 C2 C3 . . 105.1(4)
O3 C2 C1 . . 111.8(4)
C3 C2 C1 . . 109.9(3)
O3 C2 H2 . . 110.0
C3 C2 H2 . . 110.0
C1 C2 H2 . . 110.0
C2 C3 H3A . . 109.5
C2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
C2 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
O3 C4 C5 . . 125.2(4)
O3 C4 C9 . . 114.2(4)
C5 C4 C9 . . 120.5(5)
C4 C5 C6 . . 118.7(5)
C4 C5 H5 . . 120.7
C6 C5 H5 . . 120.7
C7 C6 C5 . . 121.4(5)
C7 C6 H6 . . 119.3
C5 C6 H6 . . 119.3
C6 C7 C8 . . 119.3(5)
C6 C7 H7 . . 120.4
C8 C7 H7 . . 120.4
C9 C8 C7 . . 120.7(5)
C9 C8 H8 . . 119.6
C7 C8 H8 . . 119.6
C8 C9 C4 . . 119.5(5)
C8 C9 H9 . . 120.3
C4 C9 H9 . . 120.3
O4 C10 O5 . . 126.8(4)
O4 C10 C11 . . 119.6(4)
O5 C10 C11 . . 113.6(4)
O6 C11 C12 . . 106.5(4)
O6 C11 C10 . . 115.5(3)
C12 C11 C10 . . 110.5(4)
O6 C11 H11 . . 108.1
C12 C11 H11 . . 108.1
C10 C11 H11 . . 108.1
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C18 C13 O6 . . 126.5(5)
C18 C13 C14 . . 120.7(5)
O6 C13 C14 . . 112.7(5)
C15 C14 C13 . . 118.2(6)
C15 C14 H14 . . 120.9
C13 C14 H14 . . 120.9
C16 C15 C14 . . 120.6(7)
C16 C15 H15 . . 119.7
C14 C15 H15 . . 119.7
C15 C16 C17 . . 120.5(7)
C15 C16 H16 . . 119.7
C17 C16 H16 . . 119.7
C18 C17 C16 . . 120.4(6)
C18 C17 H17 . . 119.8
C16 C17 H17 . . 119.8
C17 C18 C13 . . 119.5(5)
C17 C18 H18 . . 120.3
C13 C18 H18 . . 120.3
O7 C19 O8 . . 122.1(4)
O7 C19 C20 . . 120.5(4)
O8 C19 C20 . . 117.3(4)
O7 C19 Tb1 . . 57.2(2)
O8 C19 Tb1 . . 64.9(2)
C20 C19 Tb1 . . 177.5(3)
O9 C20 C21 . . 106.7(3)
O9 C20 C19 . . 111.2(3)
C21 C20 C19 . . 109.9(3)
O9 C20 H20 . . 109.7
C21 C20 H20 . . 109.7
C19 C20 H20 . . 109.7
C20 C21 H21A . . 109.5
C20 C21 H21B . . 109.5
H21A C21 H21B . . 109.5
C20 C21 H21C . . 109.5
H21A C21 H21C . . 109.5
H21B C21 H21C . . 109.5
C23 C22 O9 . . 125.1(4)
C23 C22 C27 . . 119.6(5)
O9 C22 C27 . . 115.4(4)
C22 C23 C24 . . 119.1(5)
C22 C23 H23 . . 120.4
C24 C23 H23 . . 120.4
C25 C24 C23 . . 122.2(6)
C25 C24 H24 . . 118.9
C23 C24 H24 . . 118.9
C24 C25 C26 . . 118.5(6)
C24 C25 H25 . . 120.7
C26 C25 H25 . . 120.7
C25 C26 C27 . . 120.6(5)
C25 C26 H26 . . 119.7
C27 C26 H26 . . 119.7
C22 C27 C26 . . 119.9(5)
C22 C27 H27 . . 120.0
C26 C27 H27 . . 120.0
N1 C28 C29 . . 124.0(4)
N1 C28 H28 . . 118.0
C29 C28 H28 . . 118.0
C30 C29 C28 . . 118.6(4)
C30 C29 H29 . . 120.7
C28 C29 H29 . . 120.7
C29 C30 C36 . . 120.3(4)
C29 C30 H30 . . 119.9
C36 C30 H30 . . 119.9
C32 C31 C36 . . 121.7(4)
C32 C31 H31 . . 119.2
C36 C31 H31 . . 119.2
C31 C32 C39 . . 121.2(4)
C31 C32 H32 . . 119.4
C39 C32 H32 . . 119.4
C34 C33 C39 . . 119.9(4)
C34 C33 H33 . . 120.0
C39 C33 H33 . . 120.0
C33 C34 C35 . . 119.2(4)
C33 C34 H34 . . 120.4
C35 C34 H34 . . 120.4
N2 C35 C34 . . 123.6(4)
N2 C35 H35 . . 118.2
C34 C35 H35 . . 118.2
C30 C36 C37 . . 117.2(4)
C30 C36 C31 . . 123.7(4)
C37 C36 C31 . . 119.1(4)
N1 C37 C36 . . 122.6(4)
N1 C37 C38 . . 118.1(4)
C36 C37 C38 . . 119.3(4)
N2 C38 C39 . . 122.5(4)
N2 C38 C37 . . 117.9(4)
C39 C38 C37 . . 119.6(4)
C33 C39 C38 . . 117.4(4)
C33 C39 C32 . . 123.5(4)
C38 C39 C32 . . 119.0(4)
C10 O5 Tb1 . 3 139.8(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 O8 3 2.336(3) y
Tb1 O5 3 2.344(3) y
Tb1 O4 . 2.381(3) y
Tb1 O2 . 2.422(3) y
Tb1 O7 . 2.457(3) y
Tb1 O1 . 2.475(3) y
Tb1 N2 . 2.525(3) y
Tb1 N1 . 2.606(3) y
Tb1 O8 . 2.623(2) y
Tb1 C1 . 2.787(4) ?
Tb1 C19 . 2.896(4) ?
Tb1 Tb1 3 3.9935(4) ?
O1 C1 . 1.246(5) ?
O2 C1 . 1.261(5) ?
O3 C4 . 1.375(5) ?
O3 C2 . 1.418(5) ?
O4 C10 . 1.252(4) ?
O6 C13 . 1.387(5) ?
O6 C11 . 1.412(5) ?
O7 C19 . 1.237(4) ?
O8 C19 . 1.264(4) ?
O8 Tb1 3 2.336(3) ?
O9 C22 . 1.370(5) ?
O9 C20 . 1.421(4) ?
N1 C28 . 1.319(5) ?
N1 C37 . 1.363(5) ?
N2 C35 . 1.325(5) ?
N2 C38 . 1.363(5) ?
C1 C2 . 1.530(5) ?
C2 C3 . 1.517(6) ?
C2 H2 . 0.9800 ?
C3 H3A . 0.9600 ?
C3 H3B . 0.9600 ?
C3 H3C . 0.9600 ?
C4 C5 . 1.377(6) ?
C4 C9 . 1.380(6) ?
C5 C6 . 1.390(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.359(7) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.377(7) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.377(6) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 O5 . 1.262(4) ?
C10 C11 . 1.524(5) ?
C11 C12 . 1.516(6) ?
C11 H11 . 0.9800 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 C18 . 1.363(6) ?
C13 C14 . 1.388(7) ?
C14 C15 . 1.381(8) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.346(9) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.364(8) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.362(7) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.521(5) ?
C20 C21 . 1.519(5) ?
C20 H20 . 0.9800 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.363(6) ?
C22 C27 . 1.371(6) ?
C23 C24 . 1.376(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.355(7) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.358(7) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.387(7) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C28 C29 . 1.393(6) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.356(6) ?
C29 H29 . 0.9300 ?
C30 C36 . 1.397(6) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.334(6) ?
C31 C36 . 1.428(6) ?
C31 H31 . 0.9300 ?
C32 C39 . 1.426(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.355(6) ?
C33 C39 . 1.392(6) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.394(5) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
C36 C37 . 1.409(5) ?
C37 C38 . 1.436(5) ?
C38 C39 . 1.414(6) ?
O5 Tb1 3 2.344(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O8 Tb1 O1 C1 3 . -102.6(2)
O5 Tb1 O1 C1 3 . -46.5(3)
O4 Tb1 O1 C1 . . 176.6(2)
O2 Tb1 O1 C1 . . -4.8(2)
O7 Tb1 O1 C1 . . 130.0(2)
N2 Tb1 O1 C1 . . 93.4(2)
N1 Tb1 O1 C1 . . 44.7(3)
O8 Tb1 O1 C1 . . -148.0(2)
C19 Tb1 O1 C1 . . 172.3(2)
Tb1 Tb1 O1 C1 3 . -122.4(2)
O8 Tb1 O2 C1 3 . 79.4(2)
O5 Tb1 O2 C1 3 . 153.0(3)
O4 Tb1 O2 C1 . . 6.6(3)
O7 Tb1 O2 C1 . . -124.1(2)
O1 Tb1 O2 C1 . . 4.8(2)
N2 Tb1 O2 C1 . . -66.1(2)
N1 Tb1 O2 C1 . . -130.4(3)
O8 Tb1 O2 C1 . . 127.6(3)
C19 Tb1 O2 C1 . . -170.7(3)
Tb1 Tb1 O2 C1 3 . 96.0(2)
O8 Tb1 O4 C10 3 . 26.0(3)
O5 Tb1 O4 C10 3 . -25.6(4)
O2 Tb1 O4 C10 . . 103.5(4)
O7 Tb1 O4 C10 . . -103.0(4)
O1 Tb1 O4 C10 . . 105.0(4)
N2 Tb1 O4 C10 . . 179.1(4)
N1 Tb1 O4 C10 . . -143.5(3)
O8 Tb1 O4 C10 . . -50.1(3)
C1 Tb1 O4 C10 . . 106.5(4)
C19 Tb1 O4 C10 . . -77.5(4)
Tb1 Tb1 O4 C10 3 . -13.6(3)
O8 Tb1 O7 C19 3 . 8.2(3)
O5 Tb1 O7 C19 3 . -62.4(2)
O4 Tb1 O7 C19 . . 73.9(2)
O2 Tb1 O7 C19 . . -143.2(2)
O1 Tb1 O7 C19 . . 120.3(2)
N2 Tb1 O7 C19 . . 156.1(2)
N1 Tb1 O7 C19 . . -136.6(2)
O8 Tb1 O7 C19 . . 0.4(2)
C1 Tb1 O7 C19 . . 165.8(3)
Tb1 Tb1 O7 C19 3 . 4.3(2)
O8 Tb1 O8 C19 3 . -173.6(3)
O5 Tb1 O8 C19 3 . 108.1(2)
O4 Tb1 O8 C19 . . -90.1(2)
O2 Tb1 O8 C19 . . 135.2(2)
O7 Tb1 O8 C19 . . -0.4(2)
O1 Tb1 O8 C19 . . -127.2(2)
N2 Tb1 O8 C19 . . -28.6(2)
N1 Tb1 O8 C19 . . 40.8(2)
C1 Tb1 O8 C19 . . -163.0(3)
Tb1 Tb1 O8 C19 3 . -173.6(3)
O8 Tb1 O8 Tb1 3 3 0.0
O5 Tb1 O8 Tb1 3 3 -78.33(11)
O4 Tb1 O8 Tb1 . 3 83.47(11)
O2 Tb1 O8 Tb1 . 3 -51.2(2)
O7 Tb1 O8 Tb1 . 3 173.19(16)
O1 Tb1 O8 Tb1 . 3 46.38(17)
N2 Tb1 O8 Tb1 . 3 145.04(11)
N1 Tb1 O8 Tb1 . 3 -145.60(11)
C1 Tb1 O8 Tb1 . 3 10.6(3)
C19 Tb1 O8 Tb1 . 3 173.6(3)
O8 Tb1 N1 C28 3 . -21.7(4)
O5 Tb1 N1 C28 3 . -0.8(3)
O4 Tb1 N1 C28 . . 139.0(3)
O2 Tb1 N1 C28 . . -87.9(3)
O7 Tb1 N1 C28 . . 96.0(3)
O1 Tb1 N1 C28 . . -126.5(3)
N2 Tb1 N1 C28 . . -179.3(3)
O8 Tb1 N1 C28 . . 62.5(3)
C1 Tb1 N1 C28 . . -108.1(3)
C19 Tb1 N1 C28 . . 79.0(3)
Tb1 Tb1 N1 C28 3 . 36.9(4)
O8 Tb1 N1 C37 3 . 169.4(2)
O5 Tb1 N1 C37 3 . -169.6(3)
O4 Tb1 N1 C37 . . -29.9(3)
O2 Tb1 N1 C37 . . 103.3(3)
O7 Tb1 N1 C37 . . -72.9(3)
O1 Tb1 N1 C37 . . 64.6(3)
N2 Tb1 N1 C37 . . 11.8(2)
O8 Tb1 N1 C37 . . -106.4(3)
C1 Tb1 N1 C37 . . 83.0(3)
C19 Tb1 N1 C37 . . -89.8(3)
Tb1 Tb1 N1 C37 3 . -131.9(2)
O8 Tb1 N2 C35 3 . 17.8(4)
O5 Tb1 N2 C35 3 . 174.5(3)
O4 Tb1 N2 C35 . . -32.7(3)
O2 Tb1 N2 C35 . . 98.5(3)
O7 Tb1 N2 C35 . . -111.5(3)
O1 Tb1 N2 C35 . . 45.8(3)
N1 Tb1 N2 C35 . . 176.6(3)
O8 Tb1 N2 C35 . . -89.3(3)
C1 Tb1 N2 C35 . . 73.3(3)
C19 Tb1 N2 C35 . . -101.5(3)
Tb1 Tb1 N2 C35 3 . -54.3(4)
O8 Tb1 N2 C38 3 . -170.1(2)
O5 Tb1 N2 C38 3 . -13.5(3)
O4 Tb1 N2 C38 . . 139.3(3)
O2 Tb1 N2 C38 . . -89.4(3)
O7 Tb1 N2 C38 . . 60.6(3)
O1 Tb1 N2 C38 . . -142.1(3)
N1 Tb1 N2 C38 . . -11.3(2)
O8 Tb1 N2 C38 . . 82.8(3)
C1 Tb1 N2 C38 . . -114.7(3)
C19 Tb1 N2 C38 . . 70.6(3)
Tb1 Tb1 N2 C38 3 . 117.8(2)
Tb1 O1 C1 O2 . . 8.8(4)
Tb1 O1 C1 C2 . . -173.3(3)
Tb1 O2 C1 O1 . . -9.0(4)
Tb1 O2 C1 C2 . . 173.1(3)
O8 Tb1 C1 O1 3 . 72.8(2)
O5 Tb1 C1 O1 3 . 143.1(2)
O4 Tb1 C1 O1 . . -3.4(2)
O2 Tb1 C1 O1 . . 171.4(4)
O7 Tb1 C1 O1 . . -88.5(3)
N2 Tb1 C1 O1 . . -78.9(2)
N1 Tb1 C1 O1 . . -140.2(2)
O8 Tb1 C1 O1 . . 62.6(4)
Tb1 Tb1 C1 O1 3 . 69.6(2)
O8 Tb1 C1 O2 3 . -98.6(2)
O5 Tb1 C1 O2 3 . -28.3(3)
O4 Tb1 C1 O2 . . -174.8(2)
O7 Tb1 C1 O2 . . 100.1(3)
O1 Tb1 C1 O2 . . -171.4(4)
N2 Tb1 C1 O2 . . 109.7(3)
N1 Tb1 C1 O2 . . 48.3(3)
O8 Tb1 C1 O2 . . -108.9(3)
Tb1 Tb1 C1 O2 3 . -101.8(2)
C4 O3 C2 C3 . . -163.7(4)
C4 O3 C2 C1 . . 77.1(5)
O1 C1 C2 O3 . . 34.8(5)
O2 C1 C2 O3 . . -147.2(4)
O1 C1 C2 C3 . . -81.4(5)
O2 C1 C2 C3 . . 96.6(5)
C2 O3 C4 C5 . . 3.5(6)
C2 O3 C4 C9 . . -179.0(4)
O3 C4 C5 C6 . . 175.6(4)
C9 C4 C5 C6 . . -1.7(7)
C4 C5 C6 C7 . . 1.0(7)
C5 C6 C7 C8 . . 0.3(8)
C6 C7 C8 C9 . . -1.1(8)
C7 C8 C9 C4 . . 0.5(7)
O3 C4 C9 C8 . . -176.6(4)
C5 C4 C9 C8 . . 0.9(7)
Tb1 O4 C10 O5 . . 9.0(6)
Tb1 O4 C10 C11 . . -170.0(3)
C13 O6 C11 C12 . . -155.5(4)
C13 O6 C11 C10 . . 81.4(5)
O4 C10 C11 O6 . . -3.8(6)
O5 C10 C11 O6 . . 177.1(3)
O4 C10 C11 C12 . . -124.7(4)
O5 C10 C11 C12 . . 56.2(5)
C11 O6 C13 C18 . . -22.1(7)
C11 O6 C13 C14 . . 162.3(4)
C18 C13 C14 C15 . . 0.3(8)
O6 C13 C14 C15 . . 176.2(5)
C13 C14 C15 C16 . . -0.2(10)
C14 C15 C16 C17 . . -0.1(11)
C15 C16 C17 C18 . . 0.2(10)
C16 C17 C18 C13 . . -0.1(8)
O6 C13 C18 C17 . . -175.4(4)
C14 C13 C18 C17 . . -0.1(7)
Tb1 O7 C19 O8 . . -0.8(4)
Tb1 O7 C19 C20 . . -178.8(3)
Tb1 O8 C19 O7 3 . -158.5(6)
Tb1 O8 C19 O7 . . 0.8(4)
Tb1 O8 C19 C20 3 . 19.5(10)
Tb1 O8 C19 C20 . . 178.8(3)
Tb1 O8 C19 Tb1 3 . -159.3(9)
O8 Tb1 C19 O7 3 . -173.1(2)
O5 Tb1 C19 O7 3 . 115.6(2)
O4 Tb1 C19 O7 . . -98.9(2)
O2 Tb1 C19 O7 . . 78.9(4)
O1 Tb1 C19 O7 . . -94.5(3)
N2 Tb1 C19 O7 . . -23.4(2)
N1 Tb1 C19 O7 . . 39.6(2)
O8 Tb1 C19 O7 . . -179.2(4)
Tb1 Tb1 C19 O7 3 . -175.1(2)
O8 Tb1 C19 O8 3 . 6.2(3)
O5 Tb1 C19 O8 3 . -65.1(2)
O4 Tb1 C19 O8 . . 80.3(2)
O2 Tb1 C19 O8 . . -101.9(4)
O7 Tb1 C19 O8 . . 179.2(4)
O1 Tb1 C19 O8 . . 84.7(3)
N2 Tb1 C19 O8 . . 155.8(2)
N1 Tb1 C19 O8 . . -141.2(2)
Tb1 Tb1 C19 O8 3 . 4.13(17)
C22 O9 C20 C21 . . 173.4(3)
C22 O9 C20 C19 . . -66.8(4)
O7 C19 C20 O9 . . -30.5(5)
O8 C19 C20 O9 . . 151.5(3)
O7 C19 C20 C21 . . 87.4(4)
O8 C19 C20 C21 . . -90.6(4)
C20 O9 C22 C23 . . -9.0(7)
C20 O9 C22 C27 . . 170.6(4)
O9 C22 C23 C24 . . -178.2(5)
C27 C22 C23 C24 . . 2.2(9)
C22 C23 C24 C25 . . -2.6(11)
C23 C24 C25 C26 . . 1.4(11)
C24 C25 C26 C27 . . 0.2(10)
C23 C22 C27 C26 . . -0.7(8)
O9 C22 C27 C26 . . 179.7(5)
C25 C26 C27 C22 . . -0.5(9)
C37 N1 C28 C29 . . 0.3(6)
Tb1 N1 C28 C29 . . -168.6(3)
N1 C28 C29 C30 . . -0.2(7)
C28 C29 C30 C36 . . 0.5(7)
C36 C31 C32 C39 . . -0.7(7)
C39 C33 C34 C35 . . 1.7(6)
C38 N2 C35 C34 . . -0.6(6)
Tb1 N2 C35 C34 . . 171.7(3)
C33 C34 C35 N2 . . -1.2(6)
C29 C30 C36 C37 . . -0.7(6)
C29 C30 C36 C31 . . -179.9(4)
C32 C31 C36 C30 . . 177.8(4)
C32 C31 C36 C37 . . -1.4(6)
C28 N1 C37 C36 . . -0.6(5)
Tb1 N1 C37 C36 . . 169.1(3)
C28 N1 C37 C38 . . 178.4(3)
Tb1 N1 C37 C38 . . -12.0(4)
C30 C36 C37 N1 . . 0.8(6)
C31 C36 C37 N1 . . 180.0(4)
C30 C36 C37 C38 . . -178.1(4)
C31 C36 C37 C38 . . 1.1(6)
C35 N2 C38 C39 . . 1.9(5)
Tb1 N2 C38 C39 . . -170.5(3)
C35 N2 C38 C37 . . -177.4(3)
Tb1 N2 C38 C37 . . 10.2(4)
N1 C37 C38 N2 . . 1.6(5)
C36 C37 C38 N2 . . -179.4(3)
N1 C37 C38 C39 . . -177.7(3)
C36 C37 C38 C39 . . 1.3(5)
C34 C33 C39 C38 . . -0.5(6)
C34 C33 C39 C32 . . -179.2(4)
N2 C38 C39 C33 . . -1.3(6)
C37 C38 C39 C33 . . 177.9(3)
N2 C38 C39 C32 . . 177.4(3)
C37 C38 C39 C32 . . -3.3(5)
C31 C32 C39 C33 . . -178.3(4)
C31 C32 C39 C38 . . 3.1(6)
O4 C10 O5 Tb1 . 3 13.8(7)
C11 C10 O5 Tb1 . 3 -167.1(3)
