#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:18:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178844 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/98/4109887.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_4109887
loop_
_publ_author_name
'Michael Seitz'
'Allen G. Oliver'
'Kenneth N. Raymond'
_publ_section_title
;
 The Lanthanide Contraction Revisited
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11153
_journal_page_last               11160
_journal_paper_doi               10.1021/ja072750f
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C36 H34 N7 O11 Tb'
_chemical_formula_weight         899.62
_chemical_name_systematic
;
 ?
;
_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                 96.335(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3216(14)
_cell_length_b                   26.295(3)
_cell_length_c                   10.5618(12)
_cell_measurement_reflns_used    2102
_cell_measurement_temperature    159(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.48
_cell_volume                     3401.1(7)
_computing_cell_refinement       'SAINT 7.07B (Bruker, 2006)'
_computing_data_collection       'APEX V6.5.31 (Bruker, 2006)'
_computing_data_reduction        'SAINT 7.07B (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      159(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-I'
_diffrn_measurement_method       ω/2θ-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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19325
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.543
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                4833
_reflns_number_total             6901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072750fsi20070419_055838.cif
_cod_data_source_block           tren_tb
_cod_original_cell_volume        3401.0(7)
_cod_database_code               4109887
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
Tb1 Tb 0.81982(2) 0.883609(11) 0.68278(3) 0.02843(12) Uani 1 1 d .
O2 O 0.8229(4) 0.90629(16) 0.8969(4) 0.0373(11) Uani 1 1 d .
O8 O 0.8015(3) 0.80893(16) 0.8027(4) 0.0346(10) Uani 1 1 d .
O10 O 0.9316(4) 0.90938(17) 0.5144(4) 0.0395(11) Uani 1 1 d .
O9 O 0.9823(3) 0.83822(15) 0.7269(4) 0.0326(10) Uani 1 1 d .
O5 O 0.6338(4) 0.87999(17) 0.7051(4) 0.0405(11) Uani 1 1 d .
O6 O 0.7107(4) 0.92734(17) 0.5234(4) 0.0414(11) Uani 1 1 d .
O3 O 0.8849(4) 0.96634(16) 0.7315(4) 0.0373(11) Uani 1 1 d .
N3 N 0.8442(4) 0.95502(19) 0.9320(5) 0.0297(12) Uani 1 1 d .
O1 O 0.8239(5) 0.95019(19) 1.2709(5) 0.0548(14) Uani 1 1 d .
N7 N 0.8930(4) 0.78114(18) 0.8386(5) 0.0283(11) Uani 1 1 d .
N6 N 0.6960(4) 0.7484(2) 0.9388(5) 0.0345(13) Uani 1 1 d .
H6 H 0.6979 0.7750 0.8918 0.041 Uiso 1 1 calc R
O11 O 1.1233(6) 0.9672(4) 0.5461(9) 0.153(5) Uani 1 1 d .
C3 C 0.8050(6) 0.9359(3) 1.1586(6) 0.0410(17) Uani 1 1 d .
N2 N 0.7602(4) 0.8914(2) 1.1222(5) 0.0385(14) Uani 1 1 d .
H2 H 0.7513 0.8839 1.0425 0.046 Uiso 1 1 calc R
N1 N 0.5648(4) 0.8188(2) 1.0830(5) 0.0362(13) Uani 1 1 d .
C35 C 1.0845(5) 0.7678(2) 0.8224(6) 0.0292(14) Uani 1 1 d .
C12 C 0.8770(5) 0.9857(2) 0.8393(6) 0.0329(15) Uani 1 1 d .
C28 C 0.8909(5) 0.7387(2) 0.9160(6) 0.0296(14) Uani 1 1 d .
C30 C 1.0830(5) 0.7249(2) 0.9014(6) 0.0330(15) Uani 1 1 d .
N4 N 0.4710(5) 0.8786(2) 0.8461(6) 0.0504(16) Uani 1 1 d .
H4 H 0.5395 0.8740 0.8408 0.060 Uiso 1 1 calc R
O4 O 0.3017(4) 0.8864(2) 0.7359(6) 0.0679(17) Uani 1 1 d .
N5 N 0.5626(5) 0.9012(2) 0.6125(5) 0.0397(14) Uani 1 1 d .
C11 C 0.8979(5) 1.0378(2) 0.8709(6) 0.0362(15) Uani 1 1 d .
C26 C 0.5949(5) 0.7352(3) 0.9869(7) 0.0373(16) Uani 1 1 d .
H26A H 0.5939 0.6990 1.0037 0.045 Uiso 1 1 calc R
H26B H 0.5346 0.7429 0.9228 0.045 Uiso 1 1 calc R
C18 C 0.4236(6) 0.9387(3) 0.4106(8) 0.0483(19) Uani 1 1 d .
C4 C 0.8325(5) 0.9715(2) 1.0565(6) 0.0313(14) Uani 1 1 d .
C36 C 0.9856(5) 0.7979(2) 0.7923(6) 0.0300(14) Uani 1 1 d .
C25 C 0.5799(6) 0.7639(2) 1.1076(6) 0.0357(15) Uani 1 1 d .
H25A H 0.5167 0.7506 1.1438 0.043 Uiso 1 1 calc R
H25B H 0.6434 0.7587 1.1692 0.043 Uiso 1 1 calc R
C33 C 1.2733(6) 0.7529(3) 0.7980(7) 0.0471(18) Uani 1 1 d .
H33 H 1.3370 0.7614 0.7633 0.056 Uiso 1 1 calc R
C16 C 0.4493(5) 0.8986(3) 0.6179(8) 0.0431(18) Uani 1 1 d .
C10 C 0.9330(6) 1.0709(2) 0.7814(7) 0.0432(17) Uani 1 1 d .
H10 H 0.9462 1.0588 0.7018 0.052 Uiso 1 1 calc R
C6 C 0.8786(5) 1.0563(3) 0.9921(6) 0.0342(15) Uani 1 1 d .
C31 C 1.1793(5) 0.6971(3) 0.9286(7) 0.0402(16) Uani 1 1 d .
H31 H 1.1801 0.6692 0.9827 0.048 Uiso 1 1 calc R
C34 C 1.1803(5) 0.7822(3) 0.7719(7) 0.0404(17) Uani 1 1 d .
H34 H 1.1814 0.8111 0.7214 0.048 Uiso 1 1 calc R
C32 C 1.2705(6) 0.7098(3) 0.8781(8) 0.0482(19) Uani 1 1 d .
H32 H 1.3329 0.6900 0.8958 0.058 Uiso 1 1 calc R
C24 C 0.6078(6) 0.9252(3) 0.5160(7) 0.0416(17) Uani 1 1 d .
C1 C 0.6023(6) 0.8481(3) 1.1968(6) 0.0421(17) Uani 1 1 d .
H1A H 0.5802 0.8308 1.2710 0.051 Uiso 1 1 calc R
H1B H 0.5676 0.8812 1.1913 0.051 Uiso 1 1 calc R
C29 C 0.9827(5) 0.7114(2) 0.9463(6) 0.0316(14) Uani 1 1 d .
H29 H 0.9801 0.6830 0.9981 0.038 Uiso 1 1 calc R
C8 C 0.9268(6) 1.1400(3) 0.9276(7) 0.051(2) Uani 1 1 d .
H8 H 0.9359 1.1745 0.9453 0.061 Uiso 1 1 calc R
C5 C 0.8482(5) 1.0214(2) 1.0829(7) 0.0382(16) Uani 1 1 d .
H5 H 0.8387 1.0331 1.1640 0.046 Uiso 1 1 calc R
C21 C 0.5094(7) 0.9900(3) 0.2116(8) 0.055(2) Uani 1 1 d .
H21 H 0.5377 1.0067 0.1449 0.066 Uiso 1 1 calc R
C9 C 0.9478(7) 1.1210(3) 0.8106(8) 0.054(2) Uani 1 1 d .
H9 H 0.9726 1.1429 0.7509 0.064 Uiso 1 1 calc R
C20 C 0.3978(7) 0.9828(3) 0.2095(9) 0.065(2) Uani 1 1 d .
H20 H 0.3509 0.9954 0.1417 0.078 Uiso 1 1 calc R
C23 C 0.5357(6) 0.9457(3) 0.4145(7) 0.0385(16) Uani 1 1 d .
C14 C 0.4316(7) 0.8789(3) 0.9692(8) 0.060(2) Uani 1 1 d .
H14A H 0.3541 0.8864 0.9582 0.072 Uiso 1 1 calc R
H14B H 0.4677 0.9062 1.0195 0.072 Uiso 1 1 calc R
C13 C 0.4494(6) 0.8298(3) 1.0426(7) 0.0469(18) Uani 1 1 d .
H13A H 0.4103 0.8314 1.1173 0.056 Uiso 1 1 calc R
H13B H 0.4187 0.8020 0.9897 0.056 Uiso 1 1 calc R
C17 C 0.3823(6) 0.9164(3) 0.5158(8) 0.053(2) Uani 1 1 d .
H17 H 0.3071 0.9136 0.5161 0.064 Uiso 1 1 calc R
C2 C 0.7258(6) 0.8551(3) 1.2140(6) 0.0491(19) Uani 1 1 d .
H2A H 0.7486 0.8671 1.2997 0.059 Uiso 1 1 calc R
H2B H 0.7610 0.8226 1.2032 0.059 Uiso 1 1 calc R
C7 C 0.8930(6) 1.1083(3) 1.0160(8) 0.0484(19) Uani 1 1 d .
H7 H 0.8791 1.1214 1.0945 0.058 Uiso 1 1 calc R
C15 C 0.4010(6) 0.8856(3) 0.7360(8) 0.0504(19) Uani 1 1 d .
C19 C 0.3559(7) 0.9573(3) 0.3062(8) 0.061(2) Uani 1 1 d .
H19 H 0.2808 0.9523 0.3022 0.073 Uiso 1 1 calc R
C22 C 0.5785(7) 0.9718(3) 0.3145(7) 0.051(2) Uani 1 1 d .
H22 H 0.6534 0.9769 0.3175 0.061 Uiso 1 1 calc R
O7 O 0.7878(3) 0.68108(16) 1.0253(4) 0.0367(11) Uani 1 1 d .
C27 C 0.7862(5) 0.7212(2) 0.9637(6) 0.0306(14) 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 0.0000 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
O2 Tb1 O5 79.82(16) . .
O2 Tb1 O9 90.88(15) . .
O5 Tb1 O9 142.21(14) . .
O2 Tb1 O6 121.22(16) . .
O5 Tb1 O6 66.37(15) . .
O9 Tb1 O6 143.92(15) . .
O2 Tb1 O3 65.40(15) . .
O5 Tb1 O3 109.27(16) . .
O9 Tb1 O3 99.49(15) . .
O6 Tb1 O3 81.84(16) . .
O2 Tb1 O8 71.65(15) . .
O5 Tb1 O8 76.02(14) . .
O9 Tb1 O8 66.31(14) . .
O6 Tb1 O8 135.55(16) . .
O3 Tb1 O8 134.53(15) . .
O2 Tb1 O7 147.40(15) . 4_575
O5 Tb1 O7 87.27(15) . 4_575
O9 Tb1 O7 81.19(15) . 4_575
O6 Tb1 O7 79.07(16) . 4_575
O3 Tb1 O7 147.00(15) . 4_575
O8 Tb1 O7 76.23(16) . 4_575
O2 Tb1 O10 132.76(16) . .
O5 Tb1 O10 135.97(15) . .
O9 Tb1 O10 75.47(15) . .
O6 Tb1 O10 70.58(15) . .
O3 Tb1 O10 72.52(15) . .
O8 Tb1 O10 135.30(14) . .
O7 Tb1 O10 75.83(15) 4_575 .
N3 O2 Tb1 119.3(3) . .
N7 O8 Tb1 118.1(3) . .
C36 O9 Tb1 120.9(4) . .
N5 O5 Tb1 118.3(4) . .
C24 O6 Tb1 121.1(4) . .
C12 O3 Tb1 120.8(4) . .
O2 N3 C12 115.4(5) . .
O2 N3 C4 120.7(5) . .
C12 N3 C4 123.9(5) . .
C36 N7 O8 115.3(5) . .
C36 N7 C28 122.9(5) . .
O8 N7 C28 121.8(5) . .
C27 N6 C26 122.8(5) . .
C27 N6 H6 118.6 . .
C26 N6 H6 118.6 . .
O1 C3 N2 124.7(6) . .
O1 C3 C4 117.7(6) . .
N2 C3 C4 117.5(6) . .
C3 N2 C2 121.7(6) . .
C3 N2 H2 119.2 . .
C2 N2 H2 119.2 . .
C1 N1 C13 110.2(5) . .
C1 N1 C25 110.4(5) . .
C13 N1 C25 110.1(5) . .
C30 C35 C34 120.7(6) . .
C30 C35 C36 120.0(6) . .
C34 C35 C36 119.3(6) . .
O3 C12 N3 117.9(6) . .
O3 C12 C11 124.6(6) . .
N3 C12 C11 117.4(6) . .
C29 C28 N7 119.9(6) . .
C29 C28 C27 119.0(5) . .
N7 C28 C27 121.0(5) . .
C31 C30 C35 118.5(6) . .
C31 C30 C29 123.6(6) . .
C35 C30 C29 118.0(6) . .
C15 N4 C14 121.3(7) . .
C15 N4 H4 119.4 . .
C14 N4 H4 119.4 . .
O5 N5 C24 116.2(6) . .
O5 N5 C16 121.0(6) . .
C24 N5 C16 122.8(6) . .
C10 C11 C6 119.9(6) . .
C10 C11 C12 120.3(6) . .
C6 C11 C12 119.8(6) . .
N6 C26 C25 111.7(5) . .
N6 C26 H26A 109.3 . .
C25 C26 H26A 109.3 . .
N6 C26 H26B 109.3 . .
C25 C26 H26B 109.3 . .
H26A C26 H26B 107.9 . .
C23 C18 C19 118.9(8) . .
C23 C18 C17 118.6(7) . .
C19 C18 C17 122.4(8) . .
C5 C4 N3 117.7(6) . .
C5 C4 C3 119.9(6) . .
N3 C4 C3 122.4(6) . .
O9 C36 N7 119.3(6) . .
O9 C36 C35 123.4(6) . .
N7 C36 C35 117.3(5) . .
N1 C25 C26 111.4(5) . .
N1 C25 H25A 109.4 . .
C26 C25 H25A 109.4 . .
N1 C25 H25B 109.4 . .
C26 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C34 C33 C32 119.4(7) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C17 C16 N5 117.8(7) . .
C17 C16 C15 118.7(7) . .
N5 C16 C15 122.7(7) . .
C9 C10 C11 119.8(7) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C7 C6 C5 123.5(6) . .
C7 C6 C11 117.9(6) . .
C5 C6 C11 118.5(6) . .
C32 C31 C30 121.3(7) . .
C32 C31 H31 119.4 . .
C30 C31 H31 119.4 . .
C33 C34 C35 119.2(7) . .
C33 C34 H34 120.4 . .
C35 C34 H34 120.4 . .
C31 C32 C33 121.0(7) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
O6 C24 N5 117.6(7) . .
O6 C24 C23 124.7(7) . .
N5 C24 C23 117.7(7) . .
N1 C1 C2 112.6(5) . .
N1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
C28 C29 C30 121.8(6) . .
C28 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C7 C8 C9 119.8(7) . .
C7 C8 H8 120.1 . .
C9 C8 H8 120.1 . .
C4 C5 C6 122.4(6) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C20 C21 C22 119.1(8) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
C10 C9 C8 121.2(7) . .
C10 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
C19 C20 C21 120.7(8) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C18 C23 C22 119.7(7) . .
C18 C23 C24 120.6(7) . .
C22 C23 C24 119.7(7) . .
N4 C14 C13 114.6(6) . .
N4 C14 H14A 108.6 . .
C13 C14 H14A 108.6 . .
N4 C14 H14B 108.6 . .
C13 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
N1 C13 C14 113.5(6) . .
N1 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
N1 C13 H13B 108.9 . .
C14 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C16 C17 C18 121.9(7) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
N2 C2 C1 111.1(6) . .
N2 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N2 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C8 C7 C6 121.4(7) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
O4 C15 N4 122.3(8) . .
O4 C15 C16 119.4(8) . .
N4 C15 C16 117.9(7) . .
C20 C19 C18 121.3(8) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C21 C22 C23 120.4(8) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C27 O7 Tb1 165.2(4) . 4_576
O7 C27 N6 121.9(6) . .
O7 C27 C28 118.1(5) . .
N6 C27 C28 120.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.336(4) .
Tb1 O5 2.332(4) .
Tb1 O9 2.333(4) .
Tb1 O6 2.338(4) .
Tb1 O3 2.356(4) .
Tb1 O8 2.361(4) .
Tb1 O7 2.381(4) 4_575
Tb1 O10 2.462(4) .
O2 N3 1.352(6) .
O8 N7 1.362(6) .
O9 C36 1.263(7) .
O5 N5 1.360(7) .
O6 C24 1.263(8) .
O3 C12 1.260(7) .
N3 C12 1.363(8) .
N3 C4 1.407(7) .
O1 C3 1.241(8) .
N7 C36 1.363(8) .
N7 C28 1.385(7) .
N6 C27 1.323(8) .
N6 C26 1.439(8) .
N6 H6 0.8600 .
C3 N2 1.332(8) .
C3 C4 1.495(9) .
N2 C2 1.456(8) .
N2 H2 0.8600 .
N1 C1 1.459(8) .
N1 C13 1.467(8) .
N1 C25 1.476(8) .
C35 C30 1.404(8) .
C35 C34 1.400(9) .
C35 C36 1.458(9) .
C12 C11 1.427(9) .
C28 C29 1.348(9) .
C28 C27 1.507(9) .
C30 C31 1.397(9) .
C30 C29 1.417(9) .
N4 C15 1.382(10) .
N4 C14 1.437(10) .
N4 H4 0.8600 .
O4 C15 1.223(9) .
N5 C24 1.368(9) .
N5 C16 1.405(9) .
C11 C10 1.387(9) .
C11 C6 1.414(9) .
C26 C25 1.510(9) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C18 C23 1.389(10) .
C18 C19 1.396(10) .
C18 C17 1.401(11) .
C4 C5 1.351(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C33 C34 1.384(9) .
C33 C32 1.418(10) .
C33 H33 0.9300 .
C16 C17 1.367(10) .
C16 C15 1.480(11) .
C10 C9 1.362(9) .
C10 H10 0.9300 .
C6 C7 1.399(9) .
C6 C5 1.407(9) .
C31 C32 1.337(10) .
C31 H31 0.9300 .
C34 H34 0.9300 .
C32 H32 0.9300 .
C24 C23 1.421(10) .
C1 C2 1.524(10) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C29 H29 0.9300 .
C8 C7 1.352(10) .
C8 C9 1.383(11) .
C8 H8 0.9300 .
C5 H5 0.9300 .
C21 C20 1.386(12) .
C21 C22 1.390(10) .
C21 H21 0.9300 .
C9 H9 0.9300 .
C20 C19 1.369(12) .
C20 H20 0.9300 .
C23 C22 1.410(10) .
C14 C13 1.510(10) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C17 H17 0.9300 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C7 H7 0.9300 .
C19 H19 0.9300 .
C22 H22 0.9300 .
O7 C27 1.240(7) .
O7 Tb1 2.381(4) 4_576
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
_geom_torsion_site_symmetry_1
O5 Tb1 O2 N3 -107.7(4) .
O9 Tb1 O2 N3 109.2(4) .
O6 Tb1 O2 N3 -53.5(4) .
O3 Tb1 O2 N3 9.1(4) .
O8 Tb1 O2 N3 173.8(4) .
O7 Tb1 O2 N3 -175.9(3) 4_575
O10 Tb1 O2 N3 38.3(5) .
O2 Tb1 O8 N7 -96.2(4) .
O5 Tb1 O8 N7 -180.0(4) .
O9 Tb1 O8 N7 3.2(3) .
O6 Tb1 O8 N7 147.5(3) .
O3 Tb1 O8 N7 -76.5(4) .
O7 Tb1 O8 N7 89.4(4) 4_575
O10 Tb1 O8 N7 36.7(5) .
O2 Tb1 O9 C36 68.1(4) .
O5 Tb1 O9 C36 -6.3(6) .
O6 Tb1 O9 C36 -137.5(4) .
O3 Tb1 O9 C36 133.3(4) .
O8 Tb1 O9 C36 -1.3(4) .
O7 Tb1 O9 C36 -80.1(4) 4_575
O10 Tb1 O9 C36 -157.6(5) .
O2 Tb1 O5 N5 135.3(4) .
O9 Tb1 O5 N5 -146.6(4) .
O6 Tb1 O5 N5 4.5(4) .
O3 Tb1 O5 N5 76.0(4) .
O8 Tb1 O5 N5 -151.3(4) .
O7 Tb1 O5 N5 -74.8(4) 4_575
O10 Tb1 O5 N5 -8.5(5) .
O2 Tb1 O6 C24 -66.9(5) .
O5 Tb1 O6 C24 -6.3(5) .
O9 Tb1 O6 C24 143.5(5) .
O3 Tb1 O6 C24 -121.5(5) .
O8 Tb1 O6 C24 28.4(6) .
O7 Tb1 O6 C24 85.5(5) 4_575
O10 Tb1 O6 C24 164.2(5) .
O2 Tb1 O3 C12 -9.6(5) .
O5 Tb1 O3 C12 59.0(5) .
O9 Tb1 O3 C12 -96.2(5) .
O6 Tb1 O3 C12 120.3(5) .
O8 Tb1 O3 C12 -30.2(6) .
O7 Tb1 O3 C12 175.4(4) 4_575
O10 Tb1 O3 C12 -167.5(5) .
Tb1 O2 N3 C12 -8.6(6) .
Tb1 O2 N3 C4 171.5(4) .
Tb1 O8 N7 C36 -4.7(6) .
Tb1 O8 N7 C28 175.7(4) .
O1 C3 N2 C2 1.7(12) .
C4 C3 N2 C2 -177.2(6) .
Tb1 O3 C12 N3 9.0(8) .
Tb1 O3 C12 C11 -169.6(5) .
O2 N3 C12 O3 -0.2(8) .
C4 N3 C12 O3 179.6(6) .
O2 N3 C12 C11 178.5(5) .
C4 N3 C12 C11 -1.7(9) .
C36 N7 C28 C29 -1.4(9) .
O8 N7 C28 C29 178.1(5) .
C36 N7 C28 C27 -179.3(5) .
O8 N7 C28 C27 0.2(8) .
C34 C35 C30 C31 0.1(9) .
C36 C35 C30 C31 -179.8(6) .
C34 C35 C30 C29 -178.1(6) .
C36 C35 C30 C29 2.1(9) .
Tb1 O5 N5 C24 -2.9(7) .
Tb1 O5 N5 C16 177.5(5) .
O3 C12 C11 C10 -2.3(11) .
N3 C12 C11 C10 179.1(6) .
O3 C12 C11 C6 175.2(6) .
N3 C12 C11 C6 -3.4(9) .
C27 N6 C26 C25 95.8(7) .
O2 N3 C4 C5 -175.8(5) .
C12 N3 C4 C5 4.4(9) .
O2 N3 C4 C3 4.9(9) .
C12 N3 C4 C3 -175.0(6) .
O1 C3 C4 C5 -17.8(10) .
N2 C3 C4 C5 161.2(6) .
O1 C3 C4 N3 161.6(6) .
N2 C3 C4 N3 -19.5(10) .
Tb1 O9 C36 N7 -0.7(7) .
Tb1 O9 C36 C35 179.6(4) .
O8 N7 C36 O9 3.6(8) .
C28 N7 C36 O9 -176.9(5) .
O8 N7 C36 C35 -176.7(5) .
C28 N7 C36 C35 2.9(8) .
C30 C35 C36 O9 176.6(6) .
C34 C35 C36 O9 -3.3(9) .
C30 C35 C36 N7 -3.2(9) .
C34 C35 C36 N7 177.0(6) .
C1 N1 C25 C26 -152.6(5) .
C13 N1 C25 C26 85.6(7) .
N6 C26 C25 N1 67.2(7) .
O5 N5 C16 C17 -173.8(6) .
C24 N5 C16 C17 6.6(10) .
O5 N5 C16 C15 16.7(10) .
C24 N5 C16 C15 -162.9(7) .
C6 C11 C10 C9 -0.5(11) .
C12 C11 C10 C9 177.0(7) .
C10 C11 C6 C7 1.8(10) .
C12 C11 C6 C7 -175.7(6) .
C10 C11 C6 C5 -176.9(6) .
C12 C11 C6 C5 5.6(10) .
C35 C30 C31 C32 -1.8(10) .
C29 C30 C31 C32 176.2(7) .
C32 C33 C34 C35 -1.8(11) .
C30 C35 C34 C33 1.7(10) .
C36 C35 C34 C33 -178.4(6) .
C30 C31 C32 C33 1.8(11) .
C34 C33 C32 C31 0.1(12) .
Tb1 O6 C24 N5 7.3(8) .
Tb1 O6 C24 C23 -172.5(5) .
O5 N5 C24 O6 -2.8(9) .
C16 N5 C24 O6 176.9(6) .
O5 N5 C24 C23 177.0(5) .
C16 N5 C24 C23 -3.3(10) .
C13 N1 C1 C2 -157.6(6) .
C25 N1 C1 C2 80.6(7) .
N7 C28 C29 C30 0.2(10) .
C27 C28 C29 C30 178.1(6) .
C31 C30 C29 C28 -178.6(6) .
C35 C30 C29 C28 -0.6(9) .
N3 C4 C5 C6 -2.0(10) .
C3 C4 C5 C6 177.4(6) .
C7 C6 C5 C4 178.5(7) .
C11 C6 C5 C4 -2.8(10) .
C11 C10 C9 C8 -1.2(12) .
C7 C8 C9 C10 1.4(13) .
C22 C21 C20 C19 -1.2(13) .
C19 C18 C23 C22 0.8(11) .
C17 C18 C23 C22 -174.8(7) .
C19 C18 C23 C24 -177.0(7) .
C17 C18 C23 C24 7.4(10) .
O6 C24 C23 C18 176.0(7) .
N5 C24 C23 C18 -3.8(10) .
O6 C24 C23 C22 -1.8(11) .
N5 C24 C23 C22 178.4(6) .
C15 N4 C14 C13 118.6(8) .
C1 N1 C13 C14 79.9(8) .
C25 N1 C13 C14 -158.1(6) .
N4 C14 C13 N1 67.7(10) .
N5 C16 C17 C18 -2.7(11) .
C15 C16 C17 C18 167.2(7) .
C23 C18 C17 C16 -4.1(11) .
C19 C18 C17 C16 -179.6(7) .
C3 N2 C2 C1 114.4(7) .
N1 C1 C2 N2 73.0(7) .
C9 C8 C7 C6 0.0(12) .
C5 C6 C7 C8 177.1(7) .
C11 C6 C7 C8 -1.5(11) .
C14 N4 C15 O4 -8.8(11) .
C14 N4 C15 C16 163.9(7) .
C17 C16 C15 O4 7.0(11) .
N5 C16 C15 O4 176.4(7) .
C17 C16 C15 N4 -165.9(7) .
N5 C16 C15 N4 3.5(11) .
C21 C20 C19 C18 1.2(13) .
C23 C18 C19 C20 -1.0(12) .
C17 C18 C19 C20 174.4(8) .
C20 C21 C22 C23 1.0(11) .
C18 C23 C22 C21 -0.9(11) .
C24 C23 C22 C21 177.0(7) .
Tb1 O7 C27 N6 -113.2(16) 4_576
Tb1 O7 C27 C28 67.3(18) 4_576
C26 N6 C27 O7 3.7(10) .
C26 N6 C27 C28 -176.8(6) .
C29 C28 C27 O7 -2.8(9) .
N7 C28 C27 O7 175.1(6) .
C29 C28 C27 N6 177.7(6) .
N7 C28 C27 N6 -4.4(9) .
