#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:56:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179354 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/51/4325189.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_4325189
loop_
_publ_author_name
'Sarika Sivakumar'
'M. L. P. Reddy'
'Alan H. Cowley'
'Rachel R. Butorac'
_publ_section_title
;
 Lanthanide-Based Coordination Polymers Assembled from Derivatives of
 3,5-Dihydroxy Benzoates: Syntheses, Crystal Structures, and Photophysical
 Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4882
_journal_page_last               4891
_journal_paper_doi               10.1021/ic2001249
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C57 H49 N6 O14 Tb, 2(O1 H2)'
_chemical_formula_sum            'C57 H53 N6 O16 S0 Tb'
_chemical_formula_weight         1236.97
_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                 102.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.52(3)
_cell_length_b                   15.555(14)
_cell_length_c                   9.887(9)
_cell_measurement_reflns_used    8972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.9251
_cell_measurement_theta_min      1.4288
_cell_volume                     5473(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            33367
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.213
_refine_diff_density_min         -4.621
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         6282
_refine_ls_number_restraints     651
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0991
_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)+(0.1153P)²+74.3294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2457
_refine_ls_wR_factor_ref         0.2518
_reflns_number_gt                5771
_reflns_number_total             6282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2001249_si_003.cif
_cod_data_source_block           shelxl
_cod_database_code               4325189
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 0.5000 0.51109(4) 0.7500 0.0410(2) Uani 1 2 d S . .
O4 O 0.52249(14) 0.3673(4) 0.8492(5) 0.0434(12) Uani 1 1 d . . .
O5 O 0.54384(19) 0.0538(5) 0.9706(7) 0.069(2) Uani 1 1 d D . .
O1 O 0.55703(15) 0.5438(4) 0.9042(6) 0.0471(13) Uani 1 1 d . . .
O2 O 0.6462(2) 0.6597(5) 1.4627(7) 0.0642(18) Uani 1 1 d . . .
O3 O 0.69835(19) 0.6005(6) 1.0783(9) 0.079(2) Uani 1 1 d D . .
N1 N 0.5920(3) 0.7127(7) 1.7224(11) 0.082(3) Uani 1 1 d . . .
C20 C 0.5000 0.3277(8) 0.7500 0.040(2) Uani 1 2 d S . .
C21 C 0.5000 0.2310(7) 0.7500 0.035(2) Uani 1 2 d S . .
C24 C 0.5000 0.0479(9) 0.7500 0.044(2) Uani 1 2 d S . .
H24 H 0.5000 -0.0119 0.7500 0.052 Uiso 1 2 calc SR D .
C23 C 0.5218(2) 0.0955(6) 0.8603(7) 0.0424(17) Uani 1 1 d . D .
C22 C 0.5216(2) 0.1849(6) 0.8632(8) 0.0429(17) Uani 1 1 d . . .
H22 H 0.5356 0.2142 0.9394 0.051 Uiso 1 1 calc R D .
C1 C 0.5626(2) 0.5492(6) 1.0351(8) 0.0426(16) Uani 1 1 d . . .
C2 C 0.6012(2) 0.5741(5) 1.1158(8) 0.0389(15) Uani 1 1 d . B .
C3 C 0.6056(2) 0.6008(6) 1.2550(8) 0.0467(18) Uani 1 1 d . . .
H3A H 0.5853 0.6000 1.2976 0.056 Uiso 1 1 calc R . .
C4 C 0.6404(3) 0.6278(6) 1.3265(9) 0.0508(19) Uani 1 1 d . B .
C5 C 0.6714(2) 0.6273(6) 1.2670(10) 0.056(2) Uani 1 1 d . . .
H5A H 0.6947 0.6456 1.3174 0.067 Uiso 1 1 calc R B .
C6 C 0.6671(2) 0.5994(6) 1.1327(11) 0.053(2) Uani 1 1 d . B .
C7 C 0.6318(2) 0.5729(6) 1.0527(9) 0.0445(18) Uani 1 1 d . . .
H7A H 0.6290 0.5554 0.9610 0.053 Uiso 1 1 calc R B .
C8 C 0.6138(3) 0.6644(7) 1.5215(9) 0.061(2) Uani 1 1 d . . .
H8A H 0.6048 0.6068 1.5331 0.073 Uiso 1 1 calc R . .
H8B H 0.5940 0.6954 1.4589 0.073 Uiso 1 1 calc R . .
C9 C 0.6232(3) 0.7089(7) 1.6590(11) 0.065(3) Uani 1 1 d . . .
C10 C 0.6555(3) 0.7447(8) 1.7081(13) 0.075(3) Uani 1 1 d . . .
H10A H 0.6742 0.7444 1.6578 0.090 Uiso 1 1 calc R . .
C11 C 0.6619(4) 0.7855(9) 1.8450(14) 0.082(4) Uani 1 1 d . . .
H11A H 0.6847 0.8115 1.8852 0.099 Uiso 1 1 calc R . .
C12 C 0.6337(4) 0.7837(9) 1.9084(11) 0.082(4) Uani 1 1 d . . .
H12A H 0.6378 0.8047 1.9986 0.098 Uiso 1 1 calc R . .
C13 C 0.5984(4) 0.7521(9) 1.8481(13) 0.089(4) Uani 1 1 d . . .
H13A H 0.5789 0.7579 1.8940 0.107 Uiso 1 1 calc R . .
O6 O 0.46306(15) 0.4671(4) 0.8989(6) 0.0455(13) Uani 1 1 d . . .
O7 O 0.51864(17) 0.6396(4) 0.6350(6) 0.0491(13) Uani 1 1 d . . .
O1W O 0.7696(6) 0.3015(16) 0.985(3) 0.167(11) Uani 0.63 1 d P A 1
C14 C 0.7020(5) 0.5464(11) 0.9862(18) 0.099(4) Uani 0.63 1 d PDU B 1
H14A H 0.6802 0.5502 0.9095 0.118 Uiso 0.63 1 calc PR B 1
H14B H 0.7024 0.4891 1.0250 0.118 Uiso 0.63 1 calc PR B 1
C15 C 0.7363(3) 0.5586(8) 0.9321(11) 0.095(3) Uani 0.63 1 d PDU B 1
C19 C 0.7592(4) 0.4924(9) 0.9247(17) 0.096(3) Uani 0.63 1 d PDU B 1
H19 H 0.7536 0.4380 0.9538 0.115 Uiso 0.63 1 calc PR B 1
C18 C 0.7902(4) 0.5045(10) 0.875(2) 0.102(3) Uani 0.63 1 d PDU B 1
H16 H 0.8061 0.4586 0.8696 0.123 Uiso 0.63 1 calc PR B 1
C17 C 0.7981(4) 0.5830(11) 0.8334(16) 0.104(4) Uani 0.63 1 d PDU B 1
H17 H 0.8196 0.5914 0.7991 0.125 Uiso 0.63 1 calc PR B 1
C16 C 0.7753(4) 0.6495(10) 0.8409(17) 0.110(4) Uani 0.63 1 d PDU B 1
H18 H 0.7809 0.7038 0.8121 0.132 Uiso 0.63 1 calc PR B 1
N3 N 0.7442(4) 0.6372(8) 0.8903(15) 0.104(3) Uani 0.63 1 d PDU B 1
O1WA O 0.7509(8) 0.7569(19) 0.779(3) 0.108(9) Uani 0.37 1 d PU C 2
C14A C 0.7317(5) 0.5913(19) 1.069(3) 0.102(4) Uani 0.37 1 d PDU B 2
H14C H 0.7442 0.5722 1.1613 0.122 Uiso 0.37 1 calc PR B 2
H14D H 0.7401 0.6499 1.0625 0.122 Uiso 0.37 1 calc PR B 2
C15A C 0.7514(3) 0.5434(13) 0.978(2) 0.100(3) Uani 0.37 1 d PDU B 2
N3A N 0.7566(6) 0.4582(13) 0.994(3) 0.101(4) Uani 0.37 1 d PDU B 2
C16A C 0.7746(8) 0.4148(13) 0.911(3) 0.101(4) Uani 0.37 1 d PDU B 2
H16A H 0.7782 0.3558 0.9221 0.122 Uiso 0.37 1 calc PR B 2
C17A C 0.7874(7) 0.4565(17) 0.812(3) 0.105(4) Uani 0.37 1 d PDU B 2
H17A H 0.7999 0.4265 0.7547 0.126 Uiso 0.37 1 calc PR B 2
C18A C 0.7823(8) 0.5417(17) 0.796(3) 0.102(4) Uani 0.37 1 d PDU B 2
H18A H 0.7912 0.5707 0.7278 0.122 Uiso 0.37 1 calc PR B 2
C19A C 0.7643(7) 0.5851(14) 0.879(3) 0.102(3) Uani 0.37 1 d PDU B 2
H19A H 0.7607 0.6441 0.8681 0.122 Uiso 0.37 1 calc PR B 2
C25 C 0.5490(4) -0.0260(8) 0.9755(13) 0.049(3) Uani 0.62 1 d PDU D 1
H25A H 0.5580 -0.0442 0.8947 0.059 Uiso 0.62 1 calc PR D 1
H25B H 0.5254 -0.0550 0.9735 0.059 Uiso 0.62 1 calc PR D 1
C26 C 0.5768(4) -0.0506(8) 1.1031(12) 0.055(5) Uani 0.62 1 d PDU D 1
C27 C 0.5818(3) -0.1374(8) 1.1188(12) 0.052(4) Uani 0.62 1 d PDU D 1
H27 H 0.5682 -0.1747 1.0524 0.062 Uiso 0.62 1 calc PR D 1
C28 C 0.6065(5) -0.1695(7) 1.2317(16) 0.065(6) Uani 0.62 1 d PDU D 1
H28 H 0.6099 -0.2286 1.2421 0.078 Uiso 0.62 1 calc PR D 1
C29 C 0.6265(5) -0.1150(9) 1.3298(16) 0.082(13) Uani 0.62 1 d PDU D 1
H29 H 0.6434 -0.1370 1.4067 0.099 Uiso 0.62 1 calc PR D 1
C30 C 0.6217(4) -0.0280(8) 1.3143(14) 0.057(4) Uani 0.62 1 d PDU D 1
H30 H 0.6353 0.0092 1.3807 0.068 Uiso 0.62 1 calc PR D 1
N2 N 0.5967(4) 0.0043(7) 1.2008(14) 0.059(4) Uani 0.62 1 d PDU D 1
C25A C 0.5679(5) 0.0717(11) 1.0785(18) 0.049(5) Uani 0.38 1 d PDU D 2
H25C H 0.5556 0.1039 1.1395 0.059 Uiso 0.38 1 calc PR D 2
H25D H 0.5864 0.1094 1.0528 0.059 Uiso 0.38 1 calc PR D 2
C26A C 0.5882(5) -0.0010(12) 1.1584(19) 0.057(8) Uani 0.38 1 d PDU D 2
N2A N 0.6138(6) 0.0257(10) 1.274(2) 0.058(5) Uani 0.38 1 d PDU D 2
C30A C 0.6328(5) -0.0336(15) 1.3655(19) 0.068(9) Uani 0.38 1 d PD D 2
H30A H 0.6502 -0.0155 1.4441 0.081 Uiso 0.38 1 calc PR D 2
C29A C 0.6264(6) -0.1195(14) 1.342(2) 0.055(15) Uani 0.38 1 d PD D 2
H29A H 0.6393 -0.1598 1.4039 0.066 Uiso 0.38 1 calc PR D 2
C28A C 0.6008(6) -0.1461(10) 1.226(2) 0.063(10) Uani 0.38 1 d PD D 2
H28A H 0.5964 -0.2045 1.2095 0.076 Uiso 0.38 1 calc PR D 2
C27A C 0.5817(5) -0.0869(14) 1.1343(17) 0.051(7) Uani 0.38 1 d PD D 2
H27A H 0.5643 -0.1051 1.0557 0.061 Uiso 0.38 1 calc PR D 2
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'
Tb Tb -0.1723 4.1537 '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'
S S 0.1246 0.1234 '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'
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
O6 Tb1 O6 145.6(3) . 2_656
O6 Tb1 O1 85.3(2) . 2_656
O6 Tb1 O1 102.1(2) 2_656 2_656
O6 Tb1 O1 102.1(2) . .
O6 Tb1 O1 85.3(2) 2_656 .
O1 Tb1 O1 154.9(3) 2_656 .
O6 Tb1 O7 71.7(2) . 2_656
O6 Tb1 O7 142.5(2) 2_656 2_656
O1 Tb1 O7 80.0(2) 2_656 2_656
O1 Tb1 O7 79.7(2) . 2_656
O6 Tb1 O7 142.5(2) . .
O6 Tb1 O7 71.7(2) 2_656 .
O1 Tb1 O7 79.7(2) 2_656 .
O1 Tb1 O7 80.0(2) . .
O7 Tb1 O7 71.9(3) 2_656 .
O6 Tb1 O4 78.4(2) . 2_656
O6 Tb1 O4 70.9(2) 2_656 2_656
O1 Tb1 O4 76.9(2) 2_656 2_656
O1 Tb1 O4 127.9(2) . 2_656
O7 Tb1 O4 143.40(19) 2_656 2_656
O7 Tb1 O4 129.96(19) . 2_656
O6 Tb1 O4 70.9(2) . .
O6 Tb1 O4 78.4(2) 2_656 .
O1 Tb1 O4 127.9(2) 2_656 .
O1 Tb1 O4 76.9(2) . .
O7 Tb1 O4 129.96(19) 2_656 .
O7 Tb1 O4 143.40(19) . .
O4 Tb1 O4 53.6(3) 2_656 .
O6 Tb1 C20 72.78(16) . .
O6 Tb1 C20 72.78(16) 2_656 .
O1 Tb1 C20 102.54(17) 2_656 .
O1 Tb1 C20 102.54(17) . .
O7 Tb1 C20 144.05(14) 2_656 .
O7 Tb1 C20 144.05(14) . .
O4 Tb1 C20 26.80(13) 2_656 .
O4 Tb1 C20 26.80(13) . .
C20 O4 Tb1 91.8(6) . .
C25A O5 C25 96.7(12) . .
C25A O5 C23 138.6(11) . .
C25 O5 C23 123.9(9) . .
C1 O1 Tb1 126.4(5) . .
C4 O2 C8 116.4(7) . .
C14A O3 C14 67.1(16) . .
C14A O3 C6 160.2(18) . .
C14 O3 C6 120.4(10) . .
C13 N1 C9 115.8(11) . .
O4 C20 O4 122.7(11) . 2_656
O4 C20 C21 118.6(5) . .
O4 C20 C21 118.6(5) 2_656 .
O4 C20 Tb1 61.4(5) . .
O4 C20 Tb1 61.4(5) 2_656 .
C21 C20 Tb1 180.000(1) . .
C22 C21 C22 118.9(11) 2_656 .
C22 C21 C20 120.5(5) 2_656 .
C22 C21 C20 120.5(5) . .
C23 C24 C23 116.5(11) . 2_656
C23 C24 H24 121.7 . .
C23 C24 H24 121.7 2_656 .
O5 C23 C22 117.7(8) . .
O5 C23 C24 119.9(9) . .
C22 C23 C24 122.4(8) . .
C23 C22 C21 119.8(8) . .
C23 C22 H22 120.1 . .
C21 C22 H22 120.1 . .
O1 C1 O6 122.7(7) . 5_667
O1 C1 C2 118.3(6) . .
O6 C1 C2 119.0(7) 5_667 .
C7 C2 C3 120.8(7) . .
C7 C2 C1 120.5(7) . .
C3 C2 C1 118.7(6) . .
C4 C3 C2 118.8(7) . .
C4 C3 H3A 120.6 . .
C2 C3 H3A 120.6 . .
C3 C4 C5 121.9(8) . .
C3 C4 O2 121.7(8) . .
C5 C4 O2 116.4(8) . .
C6 C5 C4 119.0(8) . .
C6 C5 H5A 120.5 . .
C4 C5 H5A 120.5 . .
O3 C6 C5 116.9(8) . .
O3 C6 C7 121.3(9) . .
C5 C6 C7 121.7(8) . .
C2 C7 C6 117.8(8) . .
C2 C7 H7A 121.1 . .
C6 C7 H7A 121.1 . .
O2 C8 C9 110.6(9) . .
O2 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
O2 C8 H8B 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C10 C9 N1 124.8(11) . .
C10 C9 C8 122.7(11) . .
N1 C9 C8 112.3(10) . .
C9 C10 C11 118.2(11) . .
C9 C10 H10A 120.9 . .
C11 C10 H10A 120.9 . .
C12 C11 C10 116.8(11) . .
C12 C11 H11A 121.6 . .
C10 C11 H11A 121.6 . .
C11 C12 C13 123.7(11) . .
C11 C12 H12A 118.2 . .
C13 C12 H12A 118.2 . .
N1 C13 C12 120.3(12) . .
N1 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
C1 O6 Tb1 168.6(6) 5_667 .
O3 C14 C15 114.1(9) . .
O3 C14 H14A 108.7 . .
C15 C14 H14A 108.7 . .
O3 C14 H14B 108.7 . .
C15 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C19 C15 N3 120.2(4) . .
C19 C15 C14 120.7(5) . .
N3 C15 C14 119.1(5) . .
C15 C19 C18 120.0(4) . .
C15 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C17 C18 C19 119.9(4) . .
C17 C18 H16 120.1 . .
C19 C18 H16 120.1 . .
C18 C17 C16 120.3(4) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C16 N3 119.8(4) . .
C17 C16 H18 120.1 . .
N3 C16 H18 120.1 . .
C15 N3 C16 119.9(4) . .
O3 C14A C15A 136.0(17) . .
O3 C14A H14C 103.1 . .
C15A C14A H14C 103.1 . .
O3 C14A H14D 103.1 . .
C15A C14A H14D 103.1 . .
H14C C14A H14D 105.1 . .
N3A C15A C19A 119.9(4) . .
N3A C15A C14A 120.2(5) . .
C19A C15A C14A 119.9(5) . .
C15A N3A C16A 120.1(4) . .
N3A C16A C17A 119.9(4) . .
N3A C16A H16A 120.0 . .
C17A C16A H16A 120.0 . .
C16A C17A C18A 120.0(4) . .
C16A C17A H17A 120.0 . .
C18A C17A H17A 120.0 . .
C19A C18A C17A 119.9(4) . .
C19A C18A H18A 120.0 . .
C17A C18A H18A 120.0 . .
C15A C19A C18A 120.1(4) . .
C15A C19A H19A 120.0 . .
C18A C19A H19A 120.0 . .
O5 C25 C26 110.9(10) . .
O5 C25 H25A 109.4 . .
C26 C25 H25A 109.4 . .
O5 C25 H25B 109.4 . .
C26 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C27 C26 N2 120.1(4) . .
C27 C26 C25 113.6(10) . .
N2 C26 C25 126.4(10) . .
C28 C27 C26 120.1(4) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.2(4) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C30 C29 C28 119.9(4) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 N2 119.9(4) . .
C29 C30 H30 120.0 . .
N2 C30 H30 120.0 . .
C26 N2 C30 119.9(4) . .
O5 C25A C26A 117.1(14) . .
O5 C25A H25C 108.0 . .
C26A C25A H25C 108.0 . .
O5 C25A H25D 108.0 . .
C26A C25A H25D 108.0 . .
H25C C25A H25D 107.3 . .
C27A C26A N2A 120.1(4) . .
C27A C26A C25A 127.4(16) . .
N2A C26A C25A 112.3(16) . .
C30A N2A C26A 119.9(4) . .
N2A C30A C29A 120.1(4) . .
N2A C30A H30A 119.9 . .
C29A C30A H30A 119.9 . .
C30A C29A C28A 119.9(4) . .
C30A C29A H29A 120.0 . .
C28A C29A H29A 120.0 . .
C27A C28A C29A 120.1(4) . .
C27A C28A H28A 120.0 . .
C29A C28A H28A 120.0 . .
C28A C27A C26A 120.0(4) . .
C28A C27A H27A 120.0 . .
C26A C27A H27A 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O6 2.313(5) .
Tb1 O6 2.313(5) 2_656
Tb1 O1 2.345(6) 2_656
Tb1 O1 2.345(6) .
Tb1 O7 2.470(6) 2_656
Tb1 O7 2.470(6) .
Tb1 O4 2.505(6) 2_656
Tb1 O4 2.505(6) .
Tb1 C20 2.852(12) .
O4 C20 1.287(8) .
O5 C25A 1.252(12) .
O5 C25 1.254(12) .
O5 C23 1.366(9) .
O1 C1 1.267(9) .
O2 C4 1.406(10) .
O2 C8 1.433(12) .
O3 C14A 1.249(13) .
O3 C14 1.268(12) .
O3 C6 1.367(10) .
N1 C13 1.358(15) .
N1 C9 1.418(15) .
C20 O4 1.287(8) 2_656
C20 C21 1.504(16) .
C21 C22 1.411(10) 2_656
C21 C22 1.411(10) .
C24 C23 1.408(11) .
C24 C23 1.408(11) 2_656
C24 H24 0.9300 .
C23 C22 1.391(13) .
C22 H22 0.9300 .
C1 O6 1.280(8) 5_667
C1 C2 1.507(11) .
C2 C7 1.397(10) .
C2 C3 1.412(10) .
C3 C4 1.374(12) .
C3 H3A 0.9300 .
C4 C5 1.388(13) .
C5 C6 1.372(13) .
C5 H5A 0.9300 .
C6 C7 1.414(11) .
C7 H7A 0.9300 .
C8 C9 1.496(13) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.299(16) .
C10 C11 1.466(17) .
C10 H10A 0.9300 .
C11 C12 1.321(17) .
C11 H11A 0.9300 .
C12 C13 1.383(18) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
O6 C1 1.280(8) 5_667
C14 C15 1.479(13) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C19 1.339(10) .
C15 N3 1.344(10) .
C19 C18 1.345(10) .
C19 H19 0.9300 .
C18 C17 1.341(10) .
C18 H16 0.9300 .
C17 C16 1.342(10) .
C17 H17 0.9300 .
C16 N3 1.345(10) .
C16 H18 0.9300 .
C14A C15A 1.477(14) .
C14A H14C 0.9700 .
C14A H14D 0.9700 .
C15A N3A 1.341(10) .
C15A C19A 1.342(10) .
N3A C16A 1.342(10) .
C16A C17A 1.342(10) .
C16A H16A 0.9300 .
C17A C18A 1.343(10) .
C17A H17A 0.9300 .
C18A C19A 1.342(10) .
C18A H18A 0.9300 .
C19A H19A 0.9300 .
C25 C26 1.481(13) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.366(8) .
C26 N2 1.370(8) .
C27 C28 1.365(8) .
C27 H27 0.9300 .
C28 C29 1.370(8) .
C28 H28 0.9300 .
C29 C30 1.369(8) .
C29 H29 0.9300 .
C30 N2 1.372(8) .
C30 H30 0.9300 .
C25A C26A 1.478(14) .
C25A H25C 0.9700 .
C25A H25D 0.9700 .
C26A C27A 1.369(8) .
C26A N2A 1.369(8) .
N2A C30A 1.368(8) .
C30A C29A 1.369(8) .
C30A H30A 0.9300 .
C29A C28A 1.369(8) .
C29A H29A 0.9300 .
C28A C27A 1.368(8) .
C28A H28A 0.9300 .
C27A H27A 0.9300 .
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
_geom_torsion_site_symmetry_4
O6 Tb1 O4 C20 89.4(3) . .
O6 Tb1 O4 C20 -74.8(3) 2_656 .
O1 Tb1 O4 C20 21.7(3) 2_656 .
O1 Tb1 O4 C20 -162.6(3) . .
O7 Tb1 O4 C20 133.1(3) 2_656 .
O7 Tb1 O4 C20 -110.2(3) . .
O4 Tb1 O4 C20 0.000(1) 2_656 .
O6 Tb1 O1 C1 -10.6(8) . .
O6 Tb1 O1 C1 -156.6(7) 2_656 .
O1 Tb1 O1 C1 94.6(7) 2_656 .
O7 Tb1 O1 C1 57.9(7) 2_656 .
O7 Tb1 O1 C1 131.2(7) . .
O4 Tb1 O1 C1 -95.2(7) 2_656 .
O4 Tb1 O1 C1 -77.5(7) . .
C20 Tb1 O1 C1 -85.4(7) . .
Tb1 O4 C20 O4 0.000(2) . 2_656
Tb1 O4 C20 C21 180.000(1) . .
O6 Tb1 C20 O4 -81.6(3) . .
O6 Tb1 C20 O4 98.4(3) 2_656 .
O1 Tb1 C20 O4 -162.6(3) 2_656 .
O1 Tb1 C20 O4 17.4(3) . .
O7 Tb1 C20 O4 -72.3(4) 2_656 .
O7 Tb1 C20 O4 107.7(4) . .
O4 Tb1 C20 O4 180.000(2) 2_656 .
O6 Tb1 C20 O4 98.4(3) . 2_656
O6 Tb1 C20 O4 -81.6(3) 2_656 2_656
O1 Tb1 C20 O4 17.4(3) 2_656 2_656
O1 Tb1 C20 O4 -162.6(3) . 2_656
O7 Tb1 C20 O4 107.7(4) 2_656 2_656
O7 Tb1 C20 O4 -72.3(4) . 2_656
O4 Tb1 C20 O4 180.000(2) . 2_656
O4 C20 C21 C22 -174.1(4) . 2_656
O4 C20 C21 C22 5.9(4) 2_656 2_656
O4 C20 C21 C22 5.9(4) . .
O4 C20 C21 C22 -174.1(4) 2_656 .
C25A O5 C23 C22 -7(2) . .
C25 O5 C23 C22 -173.7(9) . .
C25A O5 C23 C24 173.9(18) . .
C25 O5 C23 C24 7.1(12) . .
C23 C24 C23 O5 -179.6(8) 2_656 .
C23 C24 C23 C22 1.3(5) 2_656 .
O5 C23 C22 C21 178.4(6) . .
C24 C23 C22 C21 -2.5(10) . .
C22 C21 C22 C23 1.2(5) 2_656 .
C20 C21 C22 C23 -178.8(5) . .
Tb1 O1 C1 O6 3.4(13) . 5_667
Tb1 O1 C1 C2 -178.0(5) . .
O1 C1 C2 C7 -13.6(12) . .
O6 C1 C2 C7 165.2(8) 5_667 .
O1 C1 C2 C3 164.6(8) . .
O6 C1 C2 C3 -16.6(12) 5_667 .
C7 C2 C3 C4 1.7(13) . .
C1 C2 C3 C4 -176.5(8) . .
C2 C3 C4 C5 -1.9(14) . .
C2 C3 C4 O2 176.5(8) . .
C8 O2 C4 C3 -1.5(13) . .
C8 O2 C4 C5 176.9(9) . .
C3 C4 C5 C6 0.4(15) . .
O2 C4 C5 C6 -178.0(9) . .
C14A O3 C6 C5 43(5) . .
C14 O3 C6 C5 150.3(14) . .
C14A O3 C6 C7 -139(4) . .
C14 O3 C6 C7 -31.5(18) . .
C4 C5 C6 O3 179.6(9) . .
C4 C5 C6 C7 1.4(15) . .
C3 C2 C7 C6 0.0(13) . .
C1 C2 C7 C6 178.2(8) . .
O3 C6 C7 C2 -179.7(9) . .
C5 C6 C7 C2 -1.6(14) . .
C4 O2 C8 C9 -173.2(8) . .
C13 N1 C9 C10 -4.7(19) . .
C13 N1 C9 C8 179.8(11) . .
O2 C8 C9 C10 6.0(15) . .
O2 C8 C9 N1 -178.3(9) . .
N1 C9 C10 C11 5.8(19) . .
C8 C9 C10 C11 -179.1(11) . .
C9 C10 C11 C12 -1(2) . .
C10 C11 C12 C13 -5(2) . .
C9 N1 C13 C12 -2(2) . .
C11 C12 C13 N1 7(2) . .
O6 Tb1 O6 C1 -119(3) 2_656 5_667
O1 Tb1 O6 C1 -15(3) 2_656 5_667
O1 Tb1 O6 C1 141(3) . 5_667
O7 Tb1 O6 C1 66(3) 2_656 5_667
O7 Tb1 O6 C1 52(3) . 5_667
O4 Tb1 O6 C1 -92(3) 2_656 5_667
O4 Tb1 O6 C1 -148(3) . 5_667
C20 Tb1 O6 C1 -119(3) . 5_667
C14A O3 C14 C15 -23.7(19) . .
C6 O3 C14 C15 176.9(9) . .
O3 C14 C15 C19 130.4(15) . .
O3 C14 C15 N3 -49.6(15) . .
N3 C15 C19 C18 -0.1(6) . .
C14 C15 C19 C18 179.9(4) . .
C15 C19 C18 C17 0.1(8) . .
C19 C18 C17 C16 0.0(9) . .
C18 C17 C16 N3 -0.1(8) . .
C19 C15 N3 C16 0.0(4) . .
C14 C15 N3 C16 179.9(3) . .
C17 C16 N3 C15 0.1(6) . .
C14 O3 C14A C15A 5(2) . .
C6 O3 C14A C15A 121(4) . .
O3 C14A C15A N3A -76(3) . .
O3 C14A C15A C19A 104(3) . .
C19A C15A N3A C16A 0.2(4) . .
C14A C15A N3A C16A -179.9(3) . .
C15A N3A C16A C17A -0.2(6) . .
N3A C16A C17A C18A 0.1(9) . .
C16A C17A C18A C19A -0.1(9) . .
N3A C15A C19A C18A -0.1(6) . .
C14A C15A C19A C18A 179.9(4) . .
C17A C18A C19A C15A 0.1(9) . .
C25A O5 C25 C26 3.9(15) . .
C23 O5 C25 C26 175.1(9) . .
O5 C25 C26 C27 175.9(9) . .
O5 C25 C26 N2 -4.2(17) . .
N2 C26 C27 C28 0.0(3) . .
C25 C26 C27 C28 180.0(14) . .
C26 C27 C28 C29 0.0(3) . .
C27 C28 C29 C30 -0.1(7) . .
C28 C29 C30 N2 0.2(9) . .
C27 C26 N2 C30 0.1(6) . .
C25 C26 N2 C30 -179.9(16) . .
C29 C30 N2 C26 -0.1(9) . .
C25 O5 C25A C26A -3(2) . .
C23 O5 C25A C26A -171.7(12) . .
O5 C25A C26A C27A -6(3) . .
O5 C25A C26A N2A 180.0(16) . .
C27A C26A N2A C30A -0.1(7) . .
C25A C26A N2A C30A 175(2) . .
C26A N2A C30A C29A 0.1(9) . .
N2A C30A C29A C28A 0.0(9) . .
C30A C29A C28A C27A -0.1(7) . .
C29A C28A C27A C26A 0.0(3) . .
N2A C26A C27A C28A 0.1(3) . .
C25A C26A C27A C28A -174(2) . .
