#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/40/2204004.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_2204004
loop_
_publ_author_name
'Onoda, Akira'
'Okamura, Taka-aki'
'Yamamoto, Hitoshi'
'Ueyama, Norikazu'
_publ_section_title
;catena-Poly[[[triaquabis(2,6-diacetamidobenzoato)terbium(III)]-μ-2,6-diacetamidobenzoato]
 monohydrate]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1196
_journal_page_last               m1198
_journal_paper_doi               10.1107/S1600536804016939
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Tb (C11 H11 N2 O4)3 (H2 O)3], H2 O'
_chemical_formula_moiety         'C33 H41 N6 O16 Tb'
_chemical_formula_sum            'C33 H41 N6 O16 Tb'
_chemical_formula_weight         936.64
_chemical_name_systematic
;
catena-Poly[[triaquabis(2,6-diacetamidobenzoato)terbium(III)]-μ-2,6-
diacetamidobenzoato] monohydrate]
;
_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                 94.6080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4505(2)
_cell_length_b                   28.9468(8)
_cell_length_c                   13.7255(2)
_cell_measurement_reflns_used    31087
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     3742.63(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corpration, 1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corpration, 1999)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32750
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0282
_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)+(0.0479P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                7077
_reflns_number_total             8325
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6322.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204004
_cod_database_fobs_code          2204004
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_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_type_symbol
Tb 0.697593(13) 0.159008(4) 0.723066(9) 0.01368(6) Uani d . 1 Tb
O1 0.9456(4) -0.10054(11) 0.9516(2) 0.0616(9) Uani d . 1 O
O2 0.5481(3) 0.11099(9) 1.16334(17) 0.0402(7) Uani d . 1 O
O3 0.0430(3) 0.21713(10) 0.52385(19) 0.0397(6) Uani d . 1 O
O4 0.3156(4) -0.04567(10) 0.5324(2) 0.0551(8) Uani d . 1 O
O5 0.5865(2) 0.27520(7) 0.92251(14) 0.0207(4) Uani d . 1 O
O6 -0.0472(2) 0.16811(8) 0.74349(17) 0.0226(5) Uani d . 1 O
O11 0.8061(3) 0.03872(9) 0.77719(16) 0.0344(6) Uani d . 1 O
O12 0.7425(2) 0.10287(7) 0.84770(14) 0.0201(4) Uani d . 1 O
O21 0.5168(2) 0.15209(7) 0.58851(16) 0.0216(5) Uani d . 1 O
O22 0.5103(2) 0.09516(8) 0.69361(16) 0.0239(5) Uani d . 1 O
O31 0.5641(2) 0.23261(7) 0.71624(15) 0.0194(4) Uani d . 1 O
O32 0.4728(2) 0.17744(7) 0.80239(15) 0.0197(4) Uani d . 1 O
O41 0.7668(2) 0.20463(8) 0.86318(16) 0.0263(5) Uani d . 1 O
O42 0.7932(2) 0.09787(8) 0.62811(16) 0.0234(5) Uani d . 1 O
O43 0.7754(2) 0.20438(8) 0.59300(15) 0.0238(5) Uani d . 1 O
O44 1.0777(3) -0.18387(10) 0.9738(2) 0.0513(8) Uani d . 1 O
N1 0.8613(3) -0.03386(10) 0.8794(2) 0.0332(7) Uani d . 1 N
H1 0.8616 -0.0187 0.8255 0.040 Uiso calc R 1 H
N2 0.6265(3) 0.09800(9) 1.01306(19) 0.0278(6) Uani d . 1 N
H2 0.6374 0.1116 0.9585 0.033 Uiso calc R 1 H
N3 0.2582(3) 0.18051(11) 0.5274(2) 0.0272(6) Uani d . 1 N
H3 0.3479 0.1860 0.5298 0.033 Uiso calc R 1 H
N4 0.3832(3) 0.02169(10) 0.6070(2) 0.0296(6) Uani d . 1 N
H4 0.4438 0.0330 0.6507 0.036 Uiso calc R 1 H
N5 0.4865(3) 0.31883(9) 0.79718(18) 0.0181(5) Uani d . 1 N
H5 0.5001 0.3418 0.7592 0.022 Uiso calc R 1 H
N6 0.1904(3) 0.18020(9) 0.77240(18) 0.0193(5) Uani d . 1 N
H6 0.2699 0.1658 0.7823 0.023 Uiso calc R 1 H
C1 0.7640(3) 0.05964(11) 0.8493(2) 0.0208(6) Uani d . 1 C
C2 0.4566(3) 0.11638(11) 0.6197(2) 0.0200(6) Uani d . 1 C
C3 0.4673(3) 0.21788(10) 0.7658(2) 0.0152(6) Uani d . 1 C
C11 0.7357(3) 0.03196(10) 0.9396(2) 0.0218(6) Uani d . 1 C
C12 0.7757(4) -0.01516(11) 0.9483(2) 0.0265(7) Uani d . 1 C
C13 0.7326(4) -0.04250(12) 1.0237(3) 0.0356(8) Uani d . 1 C
H7 0.7561 -0.0737 1.0271 0.043 Uiso calc R 1 H
C14 0.6549(4) -0.02285(13) 1.0931(2) 0.0358(8) Uani d . 1 C
H8 0.6248 -0.0412 1.1430 0.043 Uiso calc R 1 H
C15 0.6205(4) 0.02310(12) 1.0909(2) 0.0317(8) Uani d . 1 C
H9 0.5696 0.0358 1.1396 0.038 Uiso calc R 1 H
C16 0.6620(4) 0.05070(11) 1.0155(2) 0.0243(7) Uani d . 1 C
C17 0.9438(4) -0.07234(13) 0.8851(3) 0.0361(8) Uani d . 1 C
C18 1.0384(4) -0.07708(14) 0.8044(3) 0.0446(10) Uani d . 1 C
H10 1.0170 -0.1053 0.7697 0.054 Uiso calc R 1 H
H11 1.1355 -0.0775 0.8309 0.054 Uiso calc R 1 H
H12 1.0238 -0.0514 0.7604 0.054 Uiso calc R 1 H
C19 0.5780(4) 0.12526(12) 1.0829(2) 0.0290(7) Uani d . 1 C
C20 0.5684(6) 0.17461(15) 1.0567(3) 0.0539(13) Uani d . 1 C
H13 0.6310 0.1921 1.1013 0.065 Uiso calc R 1 H
H14 0.4727 0.1851 1.0605 0.065 Uiso calc R 1 H
H15 0.5954 0.1788 0.9913 0.065 Uiso calc R 1 H
C21 0.3186(3) 0.10079(11) 0.5687(2) 0.0231(7) Uani d . 1 C
C22 0.2203(3) 0.13338(13) 0.5270(2) 0.0262(7) Uani d . 1 C
C23 0.0898(4) 0.11916(15) 0.4841(3) 0.0355(9) Uani d . 1 C
H16 0.0242 0.1408 0.4585 0.043 Uiso calc R 1 H
C24 0.0579(4) 0.07275(15) 0.4795(3) 0.0404(9) Uani d . 1 C
H17 -0.0296 0.0634 0.4504 0.048 Uiso calc R 1 H
C25 0.1534(4) 0.03953(14) 0.5174(3) 0.0388(9) Uani d . 1 C
H18 0.1312 0.0083 0.5116 0.047 Uiso calc R 1 H
C26 0.2834(4) 0.05359(12) 0.5642(2) 0.0280(7) Uani d . 1 C
C27 0.1739(4) 0.21837(13) 0.5246(2) 0.0278(7) Uani d . 1 C
C28 0.2522(4) 0.26323(13) 0.5230(3) 0.0333(8) Uani d . 1 C
H19 0.3523 0.2573 0.5239 0.040 Uiso calc R 1 H
H20 0.2333 0.2812 0.5793 0.040 Uiso calc R 1 H
H21 0.2214 0.2800 0.4648 0.040 Uiso calc R 1 H
C29 0.3976(4) -0.02400(13) 0.5895(2) 0.0349(8) Uani d . 1 C
C30 0.5228(5) -0.04612(13) 0.6454(3) 0.0415(10) Uani d . 1 C
H22 0.5259 -0.0783 0.6292 0.050 Uiso calc R 1 H
H23 0.5141 -0.0428 0.7142 0.050 Uiso calc R 1 H
H24 0.6085 -0.0314 0.6285 0.050 Uiso calc R 1 H
C31 0.3396(3) 0.24815(10) 0.77715(19) 0.0163(6) Uani d . 1 C
C32 0.3526(3) 0.29606(11) 0.7844(2) 0.0176(6) Uani d . 1 C
C33 0.2334(3) 0.32472(11) 0.7781(2) 0.0231(6) Uani d . 1 C
H25 0.2433 0.3567 0.7811 0.028 Uiso calc R 1 H
C34 0.0998(3) 0.30464(12) 0.7671(2) 0.0268(7) Uani d . 1 C
H26 0.0200 0.3235 0.7605 0.032 Uiso calc R 1 H
C35 0.0826(3) 0.25766(11) 0.7658(2) 0.0232(6) Uani d . 1 C
H27 -0.0082 0.2450 0.7611 0.028 Uiso calc R 1 H
C36 0.2005(3) 0.22886(10) 0.7715(2) 0.0176(6) Uani d . 1 C
C37 0.5930(3) 0.30754(10) 0.8633(2) 0.0189(6) Uani d . 1 C
C38 0.7244(4) 0.33711(13) 0.8621(3) 0.0357(9) Uani d . 1 C
H28 0.8042 0.3180 0.8501 0.043 Uiso calc R 1 H
H29 0.7420 0.3523 0.9241 0.043 Uiso calc R 1 H
H30 0.7107 0.3599 0.8113 0.043 Uiso calc R 1 H
C39 0.0743(3) 0.15270(10) 0.7600(2) 0.0187(6) Uani d . 1 C
C40 0.1031(3) 0.10240(11) 0.7696(3) 0.0275(7) Uani d . 1 C
H31 0.0539 0.0901 0.8224 0.033 Uiso calc R 1 H
H32 0.2033 0.0975 0.7827 0.033 Uiso calc R 1 H
H33 0.0707 0.0871 0.7099 0.033 Uiso calc R 1 H
H34 0.7047 0.2210 0.8838 0.033 Uiso d R 1 H
H35 0.8254 0.1951 0.9169 0.033 Uiso d R 1 H
H36 0.7488 0.0854 0.5706 0.033 Uiso d R 1 H
H37 0.8038 0.0718 0.6673 0.033 Uiso d R 1 H
H38 0.7228 0.2111 0.5395 0.033 Uiso d R 1 H
H39 0.8660 0.2080 0.5780 0.033 Uiso d R 1 H
H40 1.0184 -0.1597 0.9576 0.033 Uiso d R 1 H
H41 1.0297 -0.2083 0.9511 0.033 Uiso d R 1 H
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
O12 Tb O43 . . 150.52(7)
O12 Tb O41 . . 77.05(8)
O43 Tb O41 . . 102.62(8)
O12 Tb O42 . . 80.46(7)
O43 Tb O42 . . 81.27(8)
O41 Tb O42 . . 138.75(7)
O12 Tb O6 . 1_655 82.66(7)
O43 Tb O6 . 1_655 70.21(7)
O41 Tb O6 . 1_655 68.87(7)
O42 Tb O6 . 1_655 74.33(7)
O12 Tb O21 . . 124.58(7)
O43 Tb O21 . . 73.45(7)
O41 Tb O21 . . 142.49(7)
O42 Tb O21 . . 78.43(7)
O6 Tb O21 1_655 . 137.13(7)
O12 Tb O31 . . 132.70(7)
O43 Tb O31 . . 71.57(7)
O41 Tb O31 . . 70.07(7)
O42 Tb O31 . . 145.30(7)
O6 Tb O31 1_655 . 114.28(7)
O21 Tb O31 . . 73.49(7)
O12 Tb O32 . . 86.65(7)
O43 Tb O32 . . 121.95(7)
O41 Tb O32 . . 73.74(7)
O42 Tb O32 . . 138.82(7)
O6 Tb O32 1_655 . 142.52(7)
O21 Tb O32 . . 77.26(7)
O31 Tb O32 . . 52.35(7)
O12 Tb O22 . . 72.65(7)
O43 Tb O22 . . 121.98(7)
O41 Tb O22 . . 131.86(8)
O42 Tb O22 . . 70.78(7)
O6 Tb O22 1_655 . 139.86(7)
O21 Tb O22 . . 52.07(7)
O31 Tb O22 . . 105.70(7)
O32 Tb O22 . . 68.05(7)
O12 Tb C3 . . 110.79(7)
O43 Tb C3 . . 96.38(8)
O41 Tb C3 . . 70.63(8)
O42 Tb C3 . . 150.49(8)
O6 Tb C3 1_655 . 132.74(8)
O21 Tb C3 . . 72.77(8)
O31 Tb C3 . . 25.98(7)
O32 Tb C3 . . 26.40(7)
O22 Tb C3 . . 86.26(8)
O12 Tb C2 . . 98.69(8)
O43 Tb C2 . . 98.49(8)
O41 Tb C2 . . 142.65(8)
O42 Tb C2 . . 74.58(8)
O6 Tb C2 1_655 . 148.19(8)
O21 Tb C2 . . 26.14(8)
O31 Tb C2 . . 88.25(8)
O32 Tb C2 . . 68.96(8)
O22 Tb C2 . . 26.04(8)
C3 Tb C2 . . 76.73(8)
C39 O6 Tb . 1_455 152.2(2)
C1 O12 Tb . . 135.06(19)
C2 O21 Tb . . 96.76(18)
C2 O22 Tb . . 90.22(18)
C3 O31 Tb . . 94.51(17)
C3 O32 Tb . . 91.94(16)
Tb O41 H34 . . 116.1
Tb O41 H35 . . 125.8
H34 O41 H35 . . 107.2
Tb O42 H36 . . 125.2
Tb O42 H37 . . 108.1
H36 O42 H37 . . 101.3
Tb O43 H38 . . 124.3
Tb O43 H39 . . 126.2
H38 O43 H39 . . 105.5
H40 O44 H41 . . 103.8
C17 N1 C12 . . 129.6(3)
C17 N1 H1 . . 115.2
C12 N1 H1 . . 115.2
C19 N2 C16 . . 130.2(3)
C19 N2 H2 . . 114.9
C16 N2 H2 . . 114.9
C27 N3 C22 . . 129.3(3)
C27 N3 H3 . . 115.3
C22 N3 H3 . . 115.3
C29 N4 C26 . . 129.6(3)
C29 N4 H4 . . 115.2
C26 N4 H4 . . 115.2
C37 N5 C32 . . 125.6(3)
C37 N5 H5 . . 117.2
C32 N5 H5 . . 117.2
C39 N6 C36 . . 129.8(3)
C39 N6 H6 . . 115.1
C36 N6 H6 . . 115.1
O11 C1 O12 . . 121.6(3)
O11 C1 C11 . . 118.6(3)
O12 C1 C11 . . 119.8(3)
O22 C2 O21 . . 120.4(3)
O22 C2 C21 . . 120.6(3)
O21 C2 C21 . . 118.9(3)
O22 C2 Tb . . 63.75(16)
O21 C2 Tb . . 57.09(15)
C21 C2 Tb . . 171.2(2)
O31 C3 O32 . . 121.1(3)
O31 C3 C31 . . 118.8(3)
O32 C3 C31 . . 120.1(2)
O31 C3 Tb . . 59.51(14)
O32 C3 Tb . . 61.66(14)
C31 C3 Tb . . 173.88(19)
C16 C11 C12 . . 117.0(3)
C16 C11 C1 . . 122.1(3)
C12 C11 C1 . . 120.9(3)
C13 C12 N1 . . 120.1(3)
C13 C12 C11 . . 121.2(3)
N1 C12 C11 . . 118.7(3)
C14 C13 C12 . . 119.1(3)
C14 C13 H7 . . 120.5
C12 C13 H7 . . 120.5
C15 C14 C13 . . 121.8(3)
C15 C14 H8 . . 119.1
C13 C14 H8 . . 119.1
C14 C15 C16 . . 119.6(3)
C14 C15 H9 . . 120.2
C16 C15 H9 . . 120.2
C15 C16 C11 . . 121.1(3)
C15 C16 N2 . . 119.7(3)
C11 C16 N2 . . 119.2(3)
O1 C17 N1 . . 124.4(4)
O1 C17 C18 . . 121.4(3)
N1 C17 C18 . . 114.2(3)
C17 C18 H10 . . 109.5
C17 C18 H11 . . 109.5
H10 C18 H11 . . 109.5
C17 C18 H12 . . 109.5
H10 C18 H12 . . 109.5
H11 C18 H12 . . 109.5
O2 C19 N2 . . 123.7(3)
O2 C19 C20 . . 121.9(3)
N2 C19 C20 . . 114.3(3)
C19 C20 H13 . . 109.5
C19 C20 H14 . . 109.5
H13 C20 H14 . . 109.5
C19 C20 H15 . . 109.5
H13 C20 H15 . . 109.5
H14 C20 H15 . . 109.5
C26 C21 C22 . . 119.1(3)
C26 C21 C2 . . 120.4(3)
C22 C21 C2 . . 120.5(3)
C23 C22 N3 . . 120.4(3)
C23 C22 C21 . . 120.5(3)
N3 C22 C21 . . 119.1(3)
C24 C23 C22 . . 119.5(4)
C24 C23 H16 . . 120.2
C22 C23 H16 . . 120.2
C23 C24 C25 . . 121.6(3)
C23 C24 H17 . . 119.2
C25 C24 H17 . . 119.2
C24 C25 C26 . . 119.3(4)
C24 C25 H18 . . 120.3
C26 C25 H18 . . 120.3
C25 C26 C21 . . 119.8(3)
C25 C26 N4 . . 122.2(3)
C21 C26 N4 . . 118.0(3)
O3 C27 N3 . . 124.3(4)
O3 C27 C28 . . 121.4(3)
N3 C27 C28 . . 114.3(3)
C27 C28 H19 . . 109.5
C27 C28 H20 . . 109.5
H19 C28 H20 . . 109.5
C27 C28 H21 . . 109.5
H19 C28 H21 . . 109.5
H20 C28 H21 . . 109.5
O4 C29 N4 . . 123.0(4)
O4 C29 C30 . . 122.6(4)
N4 C29 C30 . . 114.4(3)
C29 C30 H22 . . 109.5
C29 C30 H23 . . 109.5
H22 C30 H23 . . 109.5
C29 C30 H24 . . 109.5
H22 C30 H24 . . 109.5
H23 C30 H24 . . 109.5
C32 C31 C36 . . 118.0(3)
C32 C31 C3 . . 121.2(3)
C36 C31 C3 . . 120.6(3)
C31 C32 C33 . . 121.4(3)
C31 C32 N5 . . 122.7(3)
C33 C32 N5 . . 115.9(3)
C34 C33 C32 . . 118.7(3)
C34 C33 H25 . . 120.6
C32 C33 H25 . . 120.6
C35 C34 C33 . . 121.6(3)
C35 C34 H26 . . 119.2
C33 C34 H26 . . 119.2
C34 C35 C36 . . 120.1(3)
C34 C35 H27 . . 119.9
C36 C35 H27 . . 119.9
C35 C36 N6 . . 123.0(3)
C35 C36 C31 . . 120.0(3)
N6 C36 C31 . . 117.0(3)
O5 C37 N5 . . 123.5(3)
O5 C37 C38 . . 121.1(3)
N5 C37 C38 . . 115.4(3)
C37 C38 H28 . . 109.5
C37 C38 H29 . . 109.5
H28 C38 H29 . . 109.5
C37 C38 H30 . . 109.5
H28 C38 H30 . . 109.5
H29 C38 H30 . . 109.5
O6 C39 N6 . . 122.8(3)
O6 C39 C40 . . 122.1(3)
N6 C39 C40 . . 115.1(3)
C39 C40 H31 . . 109.5
C39 C40 H32 . . 109.5
H31 C40 H32 . . 109.5
C39 C40 H33 . . 109.5
H31 C40 H33 . . 109.5
H32 C40 H33 . . 109.5
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
Tb O12 . 2.373(2) yes
Tb O43 . 2.380(2) yes
Tb O41 . 2.381(2) yes
Tb O42 . 2.416(2) yes
Tb O6 1_655 2.420(2) yes
Tb O21 . 2.421(2) yes
Tb O31 . 2.474(2) yes
Tb O32 . 2.520(2) yes
Tb O22 . 2.569(2) yes
Tb C3 . 2.862(3) ?
Tb C2 . 2.864(3) ?
O1 C17 . 1.224(5) ?
O2 C19 . 1.233(4) ?
O3 C27 . 1.237(4) ?
O4 C29 . 1.229(5) ?
O5 C37 . 1.245(4) ?
O6 C39 . 1.235(4) ?
O6 Tb 1_455 2.420(2) ?
O11 C1 . 1.252(4) ?
O12 C1 . 1.268(4) ?
O21 C2 . 1.271(4) ?
O22 C2 . 1.257(4) ?
O31 C3 . 1.257(3) ?
O32 C3 . 1.273(4) ?
O41 H34 . 0.8218 ?
O41 H35 . 0.9276 ?
O42 H36 . 0.9361 ?
O42 H37 . 0.9273 ?
O43 H38 . 0.8752 ?
O43 H39 . 0.9026 ?
O44 H40 . 0.9128 ?
O44 H41 . 0.8837 ?
N1 C17 . 1.358(4) ?
N1 C12 . 1.401(4) ?
N1 H1 . 0.8600 ?
N2 C19 . 1.349(4) ?
N2 C16 . 1.409(4) ?
N2 H2 . 0.8600 ?
N3 C27 . 1.354(5) ?
N3 C22 . 1.411(5) ?
N3 H3 . 0.8600 ?
N4 C29 . 1.353(5) ?
N4 C26 . 1.413(5) ?
N4 H4 . 0.8600 ?
N5 C37 . 1.340(4) ?
N5 C32 . 1.425(4) ?
N5 H5 . 0.8600 ?
N6 C39 . 1.355(4) ?
N6 C36 . 1.412(4) ?
N6 H6 . 0.8600 ?
C1 C11 . 1.518(4) ?
C2 C21 . 1.500(4) ?
C3 C31 . 1.509(4) ?
C11 C16 . 1.407(4) ?
C11 C12 . 1.418(4) ?
C12 C13 . 1.390(5) ?
C13 C14 . 1.372(5) ?
C13 H7 . 0.9300 ?
C14 C15 . 1.369(5) ?
C14 H8 . 0.9300 ?
C15 C16 . 1.389(4) ?
C15 H9 . 0.9300 ?
C17 C18 . 1.485(5) ?
C18 H10 . 0.9600 ?
C18 H11 . 0.9600 ?
C18 H12 . 0.9600 ?
C19 C20 . 1.474(5) ?
C20 H13 . 0.9600 ?
C20 H14 . 0.9600 ?
C20 H15 . 0.9600 ?
C21 C26 . 1.406(5) ?
C21 C22 . 1.412(5) ?
C22 C23 . 1.386(5) ?
C23 C24 . 1.377(6) ?
C23 H16 . 0.9300 ?
C24 C25 . 1.391(6) ?
C24 H17 . 0.9300 ?
C25 C26 . 1.401(5) ?
C25 H18 . 0.9300 ?
C27 C28 . 1.496(5) ?
C28 H19 . 0.9600 ?
C28 H20 . 0.9600 ?
C28 H21 . 0.9600 ?
C29 C30 . 1.501(6) ?
C30 H22 . 0.9600 ?
C30 H23 . 0.9600 ?
C30 H24 . 0.9600 ?
C31 C32 . 1.395(4) ?
C31 C36 . 1.425(4) ?
C32 C33 . 1.396(4) ?
C33 C34 . 1.387(5) ?
C33 H25 . 0.9300 ?
C34 C35 . 1.370(5) ?
C34 H26 . 0.9300 ?
C35 C36 . 1.389(4) ?
C35 H27 . 0.9300 ?
C37 C38 . 1.510(4) ?
C38 H28 . 0.9600 ?
C38 H29 . 0.9600 ?
C38 H30 . 0.9600 ?
C39 C40 . 1.485(4) ?
C40 H31 . 0.9600 ?
C40 H32 . 0.9600 ?
C40 H33 . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O11 . 0.86 1.85 2.557(3) 138
N2 H2 O12 . 0.86 1.90 2.602(3) 138
N3 H3 O21 . 0.86 1.99 2.650(3) 133
N4 H4 O22 . 0.86 1.98 2.674(3) 137
N5 H5 O2 4_565 0.86 1.98 2.831(3) 172
N6 H6 O32 . 0.86 1.95 2.669(3) 141
O41 H34 O5 . 0.82 2.02 2.822(3) 164
O41 H35 O44 3_757 0.93 1.73 2.646(3) 171
O42 H36 O4 3_656 0.94 1.89 2.798(3) 164
O42 H37 O11 . 0.93 1.79 2.663(3) 157
O43 H39 O3 1_655 0.90 1.90 2.796(3) 170
O43 H38 O5 4_565 0.88 2.02 2.888(2) 174
O44 H40 O1 . 0.91 1.85 2.722(4) 160
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
O43 Tb O12 C1 . -70.3(3)
O41 Tb O12 C1 . -163.1(3)
O42 Tb O12 C1 . -17.9(3)
O6 Tb O12 C1 1_655 -93.2(3)
O21 Tb O12 C1 . 50.8(3)
O31 Tb O12 C1 . 150.4(3)
O32 Tb O12 C1 . 122.8(3)
O22 Tb O12 C1 . 54.8(3)
C3 Tb O12 C1 . 133.7(3)
C2 Tb O12 C1 . 54.7(3)
O12 Tb O21 C2 . 8.8(2)
O43 Tb O21 C2 . 162.73(19)
O41 Tb O21 C2 . -108.0(2)
O42 Tb O21 C2 . 78.52(18)
O6 Tb O21 C2 1_655 129.78(17)
O31 Tb O21 C2 . -122.10(18)
O32 Tb O21 C2 . -67.99(18)
O22 Tb O21 C2 . 3.98(16)
C3 Tb O21 C2 . -94.94(18)
O12 Tb O22 C2 . -179.84(19)
O43 Tb O22 C2 . -28.2(2)
O41 Tb O22 C2 . 126.70(17)
O42 Tb O22 C2 . -94.13(18)
O6 Tb O22 C2 1_655 -125.15(18)
O21 Tb O22 C2 . -3.99(16)
O31 Tb O22 C2 . 49.61(18)
O32 Tb O22 C2 . 86.73(18)
C3 Tb O22 C2 . 67.02(18)
O12 Tb O31 C3 . -37.7(2)
O43 Tb O31 C3 . 162.06(18)
O41 Tb O31 C3 . -86.49(17)
O42 Tb O31 C3 . 121.74(17)
O6 Tb O31 C3 1_655 -140.74(16)
O21 Tb O31 C3 . 84.44(17)
O32 Tb O31 C3 . -2.02(15)
O22 Tb O31 C3 . 42.97(18)
C2 Tb O31 C3 . 62.51(17)
O12 Tb O32 C3 . 156.55(17)
O43 Tb O32 C3 . -15.87(19)
O41 Tb O32 C3 . 79.08(17)
O42 Tb O32 C3 . -132.05(17)
O6 Tb O32 C3 1_655 83.2(2)
O21 Tb O32 C3 . -76.85(17)
O31 Tb O32 C3 . 1.99(15)
O22 Tb O32 C3 . -130.81(18)
C2 Tb O32 C3 . -102.81(18)
Tb O12 C1 O11 . 21.5(5)
Tb O12 C1 C11 . -157.3(2)
Tb O22 C2 O21 . 7.0(3)
Tb O22 C2 C21 . -171.3(2)
Tb O21 C2 O22 . -7.5(3)
Tb O21 C2 C21 . 170.9(2)
O12 Tb C2 O22 . 0.16(18)
O43 Tb C2 O22 . 156.12(17)
O41 Tb C2 O22 . -79.8(2)
O42 Tb C2 O22 . 77.68(17)
O6 Tb C2 O22 1_655 90.2(2)
O21 Tb C2 O22 . 172.8(3)
O31 Tb C2 O22 . -132.81(18)
O32 Tb C2 O22 . -82.83(17)
C3 Tb C2 O22 . -109.29(18)
Tb O31 C3 O32 . 3.7(3)
Tb O31 C3 C31 . -173.2(2)
Tb O32 C3 O31 . -3.6(3)
Tb O32 C3 C31 . 173.3(2)
O12 Tb C3 O32 . -25.14(18)
O43 Tb C3 O32 . 166.50(16)
O41 Tb C3 O32 . -92.34(17)
O42 Tb C3 O32 . 83.0(2)
O6 Tb C3 O32 1_655 -124.63(16)
O21 Tb C3 O32 . 96.05(17)
O31 Tb C3 O32 . -176.4(3)
O22 Tb C3 O32 . 44.71(16)
C2 Tb C3 O32 . 69.24(17)
O11 C1 C11 C16 . -167.0(3)
O12 C1 C11 C16 . 11.8(5)
O11 C1 C11 C12 . 9.3(5)
O12 C1 C11 C12 . -171.9(3)
C17 N1 C12 C13 . -19.3(6)
C17 N1 C12 C11 . 160.2(4)
C16 C11 C12 C13 . 5.7(5)
C1 C11 C12 C13 . -170.7(3)
C16 C11 C12 N1 . -173.7(3)
C1 C11 C12 N1 . 9.8(5)
N1 C12 C13 C14 . 176.7(4)
C11 C12 C13 C14 . -2.7(6)
C12 C13 C14 C15 . -1.0(6)
C13 C14 C15 C16 . 1.5(6)
C14 C15 C16 C11 . 1.8(6)
C14 C15 C16 N2 . 179.9(4)
C12 C11 C16 C15 . -5.2(5)
C1 C11 C16 C15 . 171.2(3)
C12 C11 C16 N2 . 176.6(3)
C1 C11 C16 N2 . -7.0(5)
C19 N2 C16 C15 . 13.8(6)
C19 N2 C16 C11 . -168.0(4)
C12 N1 C17 O1 . 7.6(7)
C12 N1 C17 C18 . -170.2(4)
C16 N2 C19 O2 . -4.5(6)
C16 N2 C19 C20 . 173.2(4)
O22 C2 C21 C26 . -33.5(4)
O21 C2 C21 C26 . 148.2(3)
O22 C2 C21 C22 . 144.5(3)
O21 C2 C21 C22 . -33.8(4)
C27 N3 C22 C23 . 27.1(5)
C27 N3 C22 C21 . -154.7(3)
C26 C21 C22 C23 . 1.2(5)
C2 C21 C22 C23 . -176.8(3)
C26 C21 C22 N3 . -177.1(3)
C2 C21 C22 N3 . 4.9(4)
N3 C22 C23 C24 . 176.3(3)
C21 C22 C23 C24 . -1.9(5)
C22 C23 C24 C25 . 0.2(6)
C23 C24 C25 C26 . 2.2(6)
C24 C25 C26 C21 . -2.8(5)
C24 C25 C26 N4 . 177.9(3)
C22 C21 C26 C25 . 1.2(5)
C2 C21 C26 C25 . 179.2(3)
C22 C21 C26 N4 . -179.6(3)
C2 C21 C26 N4 . -1.5(4)
C29 N4 C26 C25 . 21.1(5)
C29 N4 C26 C21 . -158.2(3)
C22 N3 C27 O3 . 2.1(5)
C22 N3 C27 C28 . -178.2(3)
C26 N4 C29 O4 . -3.2(6)
C26 N4 C29 C30 . 176.4(3)
O31 C3 C31 C32 . -35.4(4)
O32 C3 C31 C32 . 147.7(3)
O31 C3 C31 C36 . 138.7(3)
O32 C3 C31 C36 . -38.3(4)
C36 C31 C32 C33 . -5.3(4)
C3 C31 C32 C33 . 168.9(3)
C36 C31 C32 N5 . 175.6(2)
C3 C31 C32 N5 . -10.2(4)
C37 N5 C32 C31 . -48.7(4)
C37 N5 C32 C33 . 132.2(3)
C31 C32 C33 C34 . 1.9(5)
N5 C32 C33 C34 . -179.0(3)
C32 C33 C34 C35 . 2.3(5)
C33 C34 C35 C36 . -2.7(5)
C34 C35 C36 N6 . 178.7(3)
C34 C35 C36 C31 . -1.0(5)
C39 N6 C36 C35 . 6.3(5)
C39 N6 C36 C31 . -174.0(3)
C32 C31 C36 C35 . 4.9(4)
C3 C31 C36 C35 . -169.4(3)
C32 C31 C36 N6 . -174.9(2)
C3 C31 C36 N6 . 10.9(4)
C32 N5 C37 O5 . -0.2(5)
C32 N5 C37 C38 . -180.0(3)
Tb O6 C39 N6 1_455 -172.4(3)
Tb O6 C39 C40 1_455 6.4(6)
C36 N6 C39 O6 . 1.2(5)
C36 N6 C39 C40 . -177.6(3)
