#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:24:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179968 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/62/7026272.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_7026272
loop_
_publ_author_name
'Liu, Dianyi'
'Tang, Kuanzhen'
'Liu, Weisheng'
'Su, Chengyong'
'Yan, Xuhuan'
'Tan, Minyu'
'Tang, Yu'
_publ_section_title
;
 A novel luminescent chemosensor for detecting Hg(2+) based on the pendant
 benzo crown ether terbium complex.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9763
_journal_page_last               9765
_journal_paper_doi               10.1039/c0dt00311e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C44 H48 N5 O19 Tb'
_chemical_formula_weight         1109.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.528(2)
_cell_length_b                   18.6375(18)
_cell_length_c                   24.389(3)
_cell_measurement_temperature    293(2)
_cell_volume                     9331.0(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.872
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20469
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                6262
_reflns_number_total             10066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00311e.txt
_cod_data_source_block           ln
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        9330.7(18)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7026272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 1.243113(12) 0.553445(14) 0.074744(10) 0.03892(10) Uani 1 1 d .
O1 O 1.2962(2) 0.5639(2) 0.16495(16) 0.0726(14) Uani 1 1 d .
O1W O 1.2837(2) 0.6107(2) -0.00537(15) 0.0449(9) Uani 1 1 d D
O2 O 1.3393(2) 0.6260(2) 0.10069(17) 0.0658(12) Uani 1 1 d .
O3 O 1.3879(2) 0.6167(3) 0.17946(19) 0.0880(16) Uani 1 1 d .
O4 O 1.2793(3) 0.4323(3) 0.1032(2) 0.0989(19) Uani 1 1 d .
O5 O 1.3447(2) 0.4882(3) 0.0522(2) 0.0796(15) Uani 1 1 d .
O6 O 1.3705(4) 0.3843(4) 0.0796(4) 0.240(6) Uani 1 1 d .
O7 O 1.2066(2) 0.4644(2) 0.00623(17) 0.0604(12) Uani 1 1 d .
O8 O 1.15137(19) 0.5626(2) 0.00917(14) 0.0521(10) Uani 1 1 d .
O9 O 1.1208(2) 0.4768(3) -0.04529(18) 0.0807(15) Uani 1 1 d .
O10 O 0.91912(18) 0.26907(19) 0.28717(13) 0.0483(10) Uani 1 1 d .
O11 O 0.80809(19) 0.15891(19) 0.40105(14) 0.0470(10) Uani 1 1 d .
O12 O 0.99888(18) 0.4685(2) 0.22471(14) 0.0494(10) Uani 1 1 d .
O13 O 1.16172(18) 0.50712(19) 0.12946(14) 0.0465(10) Uani 1 1 d .
O14 O 0.7901(2) 0.31319(18) 0.09329(14) 0.0455(10) Uani 1 1 d .
O15 O 0.6776(2) 0.2410(2) 0.06806(15) 0.0671(13) Uani 1 1 d .
O16 O 0.5925(2) 0.3569(2) 0.04582(16) 0.0651(12) Uani 1 1 d .
O17 O 0.6364(2) 0.4769(2) 0.10620(15) 0.0577(11) Uani 1 1 d .
O18 O 0.76893(18) 0.44665(18) 0.11100(14) 0.0429(9) Uani 1 1 d .
N1 N 0.8121(2) 0.2562(2) 0.34843(19) 0.0519(13) Uani 1 1 d .
H1A H 0.8364 0.2842 0.3292 0.062 Uiso 1 1 calc R
N3 N 1.3423(3) 0.6022(3) 0.1492(2) 0.0603(14) Uani 1 1 d .
N4 N 1.3332(4) 0.4334(4) 0.0784(3) 0.110(3) Uani 1 1 d .
N5 N 1.1583(3) 0.5000(3) -0.0113(2) 0.0528(13) Uani 1 1 d .
C1 C 1.1120(3) 0.4915(3) 0.1570(2) 0.0385(13) Uani 1 1 d .
N2 N 1.0705(2) 0.4435(2) 0.13798(16) 0.0485(12) Uani 1 1 d .
H2A H 1.0380 0.4313 0.1583 0.058 Uiso 1 1 calc R
C3 C 1.0771(4) 0.4102(4) 0.0842(2) 0.067(2) Uani 1 1 d .
H3A H 1.1222 0.3970 0.0783 0.081 Uiso 1 1 calc R
H3B H 1.0649 0.4446 0.0561 0.081 Uiso 1 1 calc R
C4 C 1.1003(3) 0.5266(3) 0.21109(19) 0.0358(12) Uani 1 1 d .
C5 C 1.0442(3) 0.5166(3) 0.2430(2) 0.0366(12) Uani 1 1 d .
C6 C 1.0360(3) 0.5556(3) 0.2911(2) 0.0440(13) Uani 1 1 d .
H6A H 0.9988 0.5495 0.3123 0.053 Uiso 1 1 calc R
C7 C 1.0834(3) 0.6032(3) 0.3067(2) 0.0467(15) Uani 1 1 d .
H7A H 1.0776 0.6298 0.3386 0.056 Uiso 1 1 calc R
C8 C 1.1391(3) 0.6127(3) 0.2767(2) 0.0494(15) Uani 1 1 d .
H8A H 1.1711 0.6446 0.2883 0.059 Uiso 1 1 calc R
C9 C 1.1466(3) 0.5744(3) 0.2293(2) 0.0435(14) Uani 1 1 d .
H9A H 1.1843 0.5808 0.2087 0.052 Uiso 1 1 calc R
C10 C 1.0351(3) 0.3446(3) 0.0790(2) 0.0426(13) Uani 1 1 d .
C11 C 1.0525(3) 0.2798(4) 0.1015(2) 0.0618(18) Uani 1 1 d .
H11A H 1.0891 0.2768 0.1238 0.074 Uiso 1 1 calc R
C12 C 1.0159(4) 0.2193(4) 0.0912(3) 0.069(2) Uani 1 1 d .
H12A H 1.0282 0.1755 0.1062 0.083 Uiso 1 1 calc R
C13 C 0.9615(3) 0.2235(4) 0.0588(3) 0.0626(18) Uani 1 1 d .
H13A H 0.9376 0.1823 0.0512 0.075 Uiso 1 1 calc R
C14 C 0.9422(3) 0.2868(4) 0.0379(2) 0.0586(17) Uani 1 1 d .
H14A H 0.9044 0.2897 0.0170 0.070 Uiso 1 1 calc R
C15 C 0.9788(3) 0.3475(3) 0.0477(2) 0.0504(15) Uani 1 1 d .
H15A H 0.9656 0.3912 0.0330 0.061 Uiso 1 1 calc R
C17 C 0.9380(3) 0.4575(3) 0.2536(2) 0.0456(14) Uani 1 1 d .
H17A H 0.9175 0.5030 0.2621 0.055 Uiso 1 1 calc R
H17B H 0.9452 0.4314 0.2875 0.055 Uiso 1 1 calc R
C18 C 0.8966(2) 0.4147(3) 0.21516(18) 0.0351(12) Uani 1 1 d .
C19 C 0.8507(3) 0.4507(3) 0.18317(19) 0.0388(13) Uani 1 1 d .
H19A H 0.8441 0.4995 0.1887 0.047 Uiso 1 1 calc R
C20 C 0.8151(3) 0.4161(3) 0.1441(2) 0.0351(12) Uani 1 1 d .
C21 C 0.8257(3) 0.3429(3) 0.1352(2) 0.0390(13) Uani 1 1 d .
C22 C 0.8697(3) 0.3068(3) 0.1673(2) 0.0406(14) Uani 1 1 d .
H22A H 0.8757 0.2579 0.1620 0.049 Uiso 1 1 calc R
C23 C 0.9057(2) 0.3417(3) 0.20775(19) 0.0371(12) Uani 1 1 d .
C25 C 0.7435(3) 0.5157(3) 0.1263(2) 0.0478(14) Uani 1 1 d .
H25A H 0.7758 0.5527 0.1196 0.057 Uiso 1 1 calc R
H25B H 0.7326 0.5162 0.1650 0.057 Uiso 1 1 calc R
C26 C 0.6844(3) 0.5294(3) 0.0928(2) 0.0509(15) Uani 1 1 d .
H26A H 0.6677 0.5771 0.1003 0.061 Uiso 1 1 calc R
H26B H 0.6950 0.5265 0.0541 0.061 Uiso 1 1 calc R
C28 C 0.5806(3) 0.4788(4) 0.0716(3) 0.0658(18) Uani 1 1 d .
H28A H 0.5933 0.4910 0.0344 0.079 Uiso 1 1 calc R
H28B H 0.5501 0.5148 0.0845 0.079 Uiso 1 1 calc R
C29 C 0.5490(3) 0.4061(4) 0.0725(3) 0.072(2) Uani 1 1 d .
H29A H 0.5412 0.3910 0.1100 0.086 Uiso 1 1 calc R
H29B H 0.5076 0.4075 0.0533 0.086 Uiso 1 1 calc R
C31 C 0.5725(4) 0.2845(4) 0.0524(3) 0.076(2) Uani 1 1 d .
H31A H 0.5322 0.2762 0.0326 0.091 Uiso 1 1 calc R
H31B H 0.5649 0.2743 0.0909 0.091 Uiso 1 1 calc R
C32 C 0.6244(4) 0.2370(4) 0.0309(2) 0.069(2) Uani 1 1 d .
H32A H 0.6087 0.1880 0.0282 0.083 Uiso 1 1 calc R
H32B H 0.6378 0.2527 -0.0053 0.083 Uiso 1 1 calc R
C34 C 0.7374(3) 0.2188(3) 0.0468(2) 0.0555(17) Uani 1 1 d .
H34A H 0.7469 0.2442 0.0130 0.067 Uiso 1 1 calc R
H34B H 0.7367 0.1678 0.0393 0.067 Uiso 1 1 calc R
C35 C 0.7880(3) 0.2359(3) 0.0897(2) 0.0509(16) Uani 1 1 d .
H35A H 0.7759 0.2152 0.1248 0.061 Uiso 1 1 calc R
H35B H 0.8301 0.2170 0.0790 0.061 Uiso 1 1 calc R
C37 C 0.9532(3) 0.2977(3) 0.2403(2) 0.0480(15) Uani 1 1 d .
H37A H 0.9703 0.2590 0.2180 0.058 Uiso 1 1 calc R
H37B H 0.9893 0.3274 0.2523 0.058 Uiso 1 1 calc R
C39 C 0.9490(3) 0.2186(3) 0.31959(19) 0.0368(13) Uani 1 1 d .
C40 C 0.9117(3) 0.1885(3) 0.3624(2) 0.0398(13) Uani 1 1 d .
C41 C 0.9420(3) 0.1390(3) 0.3962(2) 0.0432(14) Uani 1 1 d .
H41A H 0.9187 0.1193 0.4252 0.052 Uiso 1 1 calc R
C42 C 1.0050(3) 0.1181(3) 0.3882(2) 0.0547(16) Uani 1 1 d .
H42A H 1.0240 0.0849 0.4118 0.066 Uiso 1 1 calc R
C43 C 1.0403(3) 0.1461(3) 0.3454(2) 0.0527(16) Uani 1 1 d .
H43A H 1.0828 0.1309 0.3394 0.063 Uiso 1 1 calc R
C44 C 1.0126(3) 0.1968(3) 0.3115(2) 0.0466(14) Uani 1 1 d .
H44A H 1.0368 0.2163 0.2829 0.056 Uiso 1 1 calc R
C45 C 0.8407(3) 0.2008(3) 0.3722(2) 0.0421(14) Uani 1 1 d .
C47 C 0.7437(3) 0.2738(3) 0.3520(2) 0.0530(16) Uani 1 1 d .
H47A H 0.7380 0.3149 0.3760 0.064 Uiso 1 1 calc R
H47B H 0.7202 0.2337 0.3677 0.064 Uiso 1 1 calc R
C48 C 0.7161(3) 0.2910(3) 0.2957(2) 0.0453(14) Uani 1 1 d .
C49 C 0.7036(3) 0.3596(3) 0.2799(2) 0.0547(16) Uani 1 1 d .
H49A H 0.7108 0.3971 0.3044 0.066 Uiso 1 1 calc R
C50 C 0.6804(4) 0.3744(4) 0.2282(3) 0.074(2) Uani 1 1 d .
H50A H 0.6721 0.4216 0.2180 0.089 Uiso 1 1 calc R
C51 C 0.6696(3) 0.3208(5) 0.1921(3) 0.078(2) Uani 1 1 d .
H51A H 0.6529 0.3310 0.1575 0.094 Uiso 1 1 calc R
C52 C 0.6830(4) 0.2520(5) 0.2063(3) 0.079(2) Uani 1 1 d .
H52A H 0.6774 0.2151 0.1811 0.094 Uiso 1 1 calc R
C53 C 0.7048(4) 0.2374(4) 0.2579(3) 0.067(2) Uani 1 1 d .
H53A H 0.7123 0.1900 0.2679 0.081 Uiso 1 1 calc R
H2W H 1.257(2) 0.621(3) -0.0331(17) 0.08(2) Uiso 1 1 d D
H1W H 1.3258(10) 0.621(3) -0.012(2) 0.08(2) Uiso 1 1 d 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
O11 Tb1 O13 80.83(13) 3_755 .
O11 Tb1 O1W 89.28(14) 3_755 .
O13 Tb1 O1W 153.86(14) . .
O11 Tb1 O1 84.59(14) 3_755 .
O13 Tb1 O1 80.38(14) . .
O1W Tb1 O1 122.95(15) . .
O11 Tb1 O7 127.37(15) 3_755 .
O13 Tb1 O7 85.41(13) . .
O1W Tb1 O7 81.50(13) . .
O1 Tb1 O7 142.30(15) . .
O11 Tb1 O5 149.25(16) 3_755 .
O13 Tb1 O5 123.70(14) . .
O1W Tb1 O5 75.10(15) . .
O1 Tb1 O5 82.21(17) . .
O7 Tb1 O5 77.06(16) . .
O11 Tb1 O2 80.34(14) 3_755 .
O13 Tb1 O2 129.38(13) . .
O1W Tb1 O2 71.65(14) . .
O1 Tb1 O2 51.38(14) . .
O7 Tb1 O2 141.43(14) . .
O5 Tb1 O2 69.72(17) . .
O11 Tb1 O8 76.12(13) 3_755 .
O13 Tb1 O8 81.28(13) . .
O1W Tb1 O8 72.84(14) . .
O1 Tb1 O8 155.21(14) . .
O7 Tb1 O8 51.58(14) . .
O5 Tb1 O8 122.07(15) . .
O2 Tb1 O8 137.23(14) . .
O11 Tb1 O4 147.39(15) 3_755 .
O13 Tb1 O4 73.37(15) . .
O1W Tb1 O4 122.32(16) . .
O1 Tb1 O4 71.87(19) . .
O7 Tb1 O4 70.64(18) . .
O5 Tb1 O4 50.33(16) . .
O2 Tb1 O4 100.80(19) . .
O8 Tb1 O4 118.15(19) . .
O11 Tb1 N3 83.78(14) 3_755 .
O13 Tb1 N3 105.44(15) . .
O1W Tb1 N3 97.39(16) . .
O1 Tb1 N3 25.56(13) . .
O7 Tb1 N3 148.66(16) . .
O5 Tb1 N3 72.47(17) . .
O2 Tb1 N3 25.98(13) . .
O8 Tb1 N3 157.59(14) . .
O4 Tb1 N3 84.2(2) . .
O11 Tb1 N5 101.79(15) 3_755 .
O13 Tb1 N5 81.69(13) . .
O1W Tb1 N5 76.71(13) . .
O1 Tb1 N5 159.74(14) . .
O7 Tb1 N5 25.67(13) . .
O5 Tb1 N5 100.14(17) . .
O2 Tb1 N5 148.27(13) . .
O8 Tb1 N5 25.94(13) . .
O4 Tb1 N5 94.0(2) . .
N3 Tb1 N5 171.70(15) . .
O11 Tb1 N4 159.9(2) 3_755 .
O13 Tb1 N4 98.90(16) . .
O1W Tb1 N4 98.54(17) . .
O1 Tb1 N4 75.6(2) . .
O7 Tb1 N4 72.4(2) . .
O5 Tb1 N4 24.80(14) . .
O2 Tb1 N4 84.6(2) . .
O8 Tb1 N4 123.8(2) . .
O4 Tb1 N4 25.53(16) . .
N3 Tb1 N4 76.9(2) . .
N5 Tb1 N4 98.0(2) . .
N3 O1 Tb1 96.0(3) . .
N3 O2 Tb1 95.0(3) . .
N4 O4 Tb1 96.6(4) . .
N4 O5 Tb1 97.6(4) . .
N5 O7 Tb1 96.6(3) . .
N5 O8 Tb1 96.0(3) . .
C39 O10 C37 119.5(4) . .
C45 O11 Tb1 157.4(3) . 3_745
C5 O12 C17 121.5(4) . .
C1 O13 Tb1 170.1(4) . .
C21 O14 C35 117.6(4) . .
C34 O15 C32 115.0(5) . .
C31 O16 C29 112.0(5) . .
C28 O17 C26 113.7(4) . .
C20 O18 C25 118.1(4) . .
C45 N1 C47 125.6(5) . .
O3 N3 O1 121.4(6) . .
O3 N3 O2 121.7(6) . .
O1 N3 O2 116.8(5) . .
O3 N3 Tb1 173.4(5) . .
O1 N3 Tb1 58.4(3) . .
O2 N3 Tb1 59.0(3) . .
O6 N4 O5 121.8(7) . .
O6 N4 O4 122.6(7) . .
O5 N4 O4 115.6(6) . .
O6 N4 Tb1 179.4(7) . .
O5 N4 Tb1 57.6(3) . .
O4 N4 Tb1 57.9(3) . .
O9 N5 O7 122.9(6) . .
O9 N5 O8 121.5(6) . .
O7 N5 O8 115.6(5) . .
O9 N5 Tb1 176.8(4) . .
O7 N5 Tb1 57.7(3) . .
O8 N5 Tb1 58.0(3) . .
O13 C1 N2 119.7(5) . .
O13 C1 C4 120.1(5) . .
N2 C1 C4 120.2(5) . .
C1 N2 C3 123.0(5) . .
N2 C3 C10 111.7(5) . .
C9 C4 C5 118.4(5) . .
C9 C4 C1 117.2(5) . .
C5 C4 C1 124.3(5) . .
O12 C5 C6 122.3(5) . .
O12 C5 C4 117.8(4) . .
C6 C5 C4 119.9(5) . .
C7 C6 C5 119.1(5) . .
C8 C7 C6 121.9(5) . .
C7 C8 C9 118.6(5) . .
C8 C9 C4 122.1(5) . .
C11 C10 C15 118.2(6) . .
C11 C10 C3 122.1(6) . .
C15 C10 C3 119.6(6) . .
C10 C11 C12 120.3(6) . .
C13 C12 C11 120.2(6) . .
C14 C13 C12 120.6(6) . .
C13 C14 C15 119.6(6) . .
C14 C15 C10 121.2(6) . .
O12 C17 C18 105.1(4) . .
C23 C18 C19 119.3(5) . .
C23 C18 C17 122.0(5) . .
C19 C18 C17 118.5(5) . .
C20 C19 C18 121.7(5) . .
C19 C20 O18 125.9(5) . .
C19 C20 C21 119.1(5) . .
O18 C20 C21 114.9(5) . .
O14 C21 C22 125.3(5) . .
O14 C21 C20 115.2(5) . .
C22 C21 C20 119.4(5) . .
C21 C22 C23 121.6(5) . .
C18 C23 C22 118.7(5) . .
C18 C23 C37 123.6(5) . .
C22 C23 C37 117.7(5) . .
O18 C25 C26 107.9(4) . .
O17 C26 C25 108.7(5) . .
O17 C28 C29 108.4(5) . .
O16 C29 C28 107.5(5) . .
O16 C31 C32 108.6(6) . .
O15 C32 C31 107.1(5) . .
O15 C34 C35 106.6(5) . .
O14 C35 C34 105.9(5) . .
O10 C37 C23 107.9(5) . .
O10 C39 C44 122.8(5) . .
O10 C39 C40 117.1(5) . .
C44 C39 C40 120.1(5) . .
C41 C40 C39 117.5(6) . .
C41 C40 C45 116.5(5) . .
C39 C40 C45 125.8(5) . .
C42 C41 C40 122.1(5) . .
C41 C42 C43 119.9(6) . .
C42 C43 C44 119.9(6) . .
C43 C44 C39 120.4(5) . .
O11 C45 N1 120.0(6) . .
O11 C45 C40 121.1(5) . .
N1 C45 C40 118.9(5) . .
N1 C47 C48 110.9(5) . .
C49 C48 C53 117.4(6) . .
C49 C48 C47 121.6(6) . .
C53 C48 C47 121.0(5) . .
C48 C49 C50 120.9(6) . .
C51 C50 C49 120.4(7) . .
C50 C51 C52 120.0(7) . .
C53 C52 C51 119.4(7) . .
C52 C53 C48 121.9(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O11 2.306(4) 3_755
Tb1 O13 2.306(3) .
Tb1 O1W 2.377(4) .
Tb1 O1 2.462(4) .
Tb1 O7 2.471(4) .
Tb1 O5 2.475(4) .
Tb1 O2 2.475(4) .
Tb1 O8 2.477(4) .
Tb1 O4 2.477(5) .
Tb1 N3 2.875(5) .
Tb1 N5 2.904(5) .
Tb1 N4 2.904(7) .
O1 N3 1.248(6) .
O2 N3 1.265(6) .
O3 N3 1.222(6) .
O4 N4 1.260(8) .
O5 N4 1.229(6) .
O6 N4 1.193(8) .
O7 N5 1.266(6) .
O8 N5 1.277(5) .
O9 N5 1.211(6) .
O10 C39 1.373(6) .
O10 C37 1.442(6) .
O11 C45 1.246(6) .
O11 Tb1 2.306(4) 3_745
O12 C5 1.366(6) .
O12 C17 1.449(6) .
O13 C1 1.255(6) .
O14 C21 1.373(6) .
O14 C35 1.443(6) .
O15 C34 1.396(7) .
O15 C32 1.422(7) .
O16 C31 1.421(7) .
O16 C29 1.435(7) .
O17 C28 1.425(7) .
O17 C26 1.425(7) .
O18 C20 1.369(6) .
O18 C25 1.439(6) .
N1 C45 1.320(6) .
N1 C47 1.445(7) .
C1 N2 1.320(6) .
C1 C4 1.493(7) .
N2 C3 1.457(6) .
C3 C10 1.502(8) .
C4 C9 1.375(7) .
C4 C5 1.402(7) .
C5 C6 1.390(7) .
C6 C7 1.372(7) .
C7 C8 1.367(8) .
C8 C9 1.369(7) .
C10 C11 1.374(8) .
C10 C15 1.385(8) .
C11 C12 1.377(9) .
C12 C13 1.371(9) .
C13 C14 1.345(8) .
C14 C15 1.379(8) .
C17 C18 1.496(7) .
C18 C23 1.385(7) .
C18 C19 1.397(7) .
C19 C20 1.362(7) .
C20 C21 1.398(7) .
C21 C22 1.373(7) .
C22 C23 1.392(7) .
C23 C37 1.502(7) .
C25 C26 1.486(7) .
C28 C29 1.503(9) .
C31 C32 1.481(9) .
C34 C35 1.509(8) .
C39 C44 1.381(7) .
C39 C40 1.412(7) .
C40 C41 1.384(7) .
C40 C45 1.496(8) .
C41 C42 1.364(8) .
C42 C43 1.374(8) .
C43 C44 1.380(7) .
C47 C48 1.520(8) .
C48 C49 1.361(7) .
C48 C53 1.378(7) .
C49 C50 1.376(8) .
C50 C51 1.349(9) .
C51 C52 1.358(9) .
C52 C53 1.361(9) .
