#------------------------------------------------------------------------------
#$Date: 2021-05-27 10:24:53 +0300 (Thu, 27 May 2021) $
#$Revision: 265540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/29/1562902.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_1562902
loop_
_publ_author_name
'Wang, Ping'
'Fan, Ruiqing'
'Yang, Yulin'
'Liu, Xinrong'
'Cao, Wenwu'
'Yang, Bin'
_publ_section_title
;
 Synthesis, crystal structures and properties of lanthanide-organic
 frameworks based benzene carboxylates with two/three-dimensional
 structure
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              441
_journal_page_last               450
_journal_paper_doi               10.1016/j.jssc.2012.07.018
_journal_volume                  196
_journal_year                    2012
_chemical_formula_sum            'C54 H50 N2 O32 Tb4'
_chemical_formula_weight         1874.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.59(3)
_cell_angle_beta                 83.61(3)
_cell_angle_gamma                78.89(3)
_cell_formula_units_Z            2
_cell_length_a                   10.855(2)
_cell_length_b                   14.142(3)
_cell_length_c                   20.078(4)
_cell_measurement_reflns_used    29558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     3003.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29558
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.750
_exptl_absorpt_correction_T_max  0.4736
_exptl_absorpt_correction_T_min  0.3890
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.328
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+7.5728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                12395
_reflns_number_total             13605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-441.CIF
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        3003.3(10)
_cod_database_code               1562902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.58620(2) 0.767276(15) 0.302036(10) 0.01881(6) Uani 1 1 d . . .
Tb2 Tb 0.22853(2) 0.307107(14) 0.190551(10) 0.01654(6) Uani 1 1 d . . .
Tb3 Tb 0.210382(19) 0.556038(14) 0.326223(10) 0.01629(6) Uani 1 1 d . . .
Tb4 Tb 0.54477(2) 1.011972(16) 0.147240(11) 0.02226(6) Uani 1 1 d . . .
O1 O 0.4966(4) 0.8138(3) 0.19628(19) 0.0319(8) Uani 1 1 d . . .
O2 O 0.5066(4) 0.8805(2) 0.0936(2) 0.0329(8) Uani 1 1 d . . .
O3 O 0.2948(4) 0.4373(3) 0.1344(2) 0.0414(10) Uani 1 1 d . . .
O4 O 0.2272(4) 0.5433(3) 0.21226(18) 0.0414(10) Uani 1 1 d . . .
O5 O 0.2234(3) 0.7205(3) 0.2918(2) 0.0311(8) Uani 1 1 d . . .
O6 O 0.0289(3) 0.6988(2) 0.3077(2) 0.0303(8) Uani 1 1 d . . .
O7 O 0.3308(4) 1.0252(3) 0.1875(2) 0.0358(9) Uani 1 1 d . . .
O8 O 0.1988(4) 1.1572(3) 0.2232(2) 0.0414(10) Uani 1 1 d . . .
O9 O 0.5882(4) 0.9134(3) 0.3497(2) 0.0331(8) Uani 1 1 d . . .
O10 O 0.5445(5) 1.0065(4) 0.2603(2) 0.0519(12) Uani 1 1 d . . .
O11 O 0.2481(4) 0.2386(3) 0.08004(18) 0.0385(10) Uani 1 1 d . . .
O12 O 0.0823(4) 0.3473(3) 0.10690(19) 0.0397(10) Uani 1 1 d . . .
O13 O 0.0408(3) 0.3656(3) 0.25115(17) 0.0290(8) Uani 1 1 d . . .
O14 O 0.0435(3) 0.4813(3) 0.32165(17) 0.0272(7) Uani 1 1 d . . .
O15 O 0.1058(4) 0.5790(3) 0.44044(18) 0.0308(8) Uani 1 1 d . . .
O16 O 0.2857(4) 0.6286(3) 0.42041(18) 0.0371(9) Uani 1 1 d . . .
O17 O 0.2887(3) 0.3383(3) 0.29303(17) 0.0286(8) Uani 1 1 d . . .
O18 O 0.2925(4) 0.4088(2) 0.38728(18) 0.0315(8) Uani 1 1 d . . .
O19 O 0.7579(3) 0.7829(3) 0.23074(17) 0.0296(8) Uani 1 1 d . . .
O20 O 0.7323(4) 0.9023(3) 0.15391(18) 0.0306(8) Uani 1 1 d . . .
O21 O 0.5747(4) 0.6220(3) 0.2672(2) 0.0368(9) Uani 1 1 d . . .
O22 O 0.4250(3) 0.5370(3) 0.2966(2) 0.0324(8) Uani 1 1 d . . .
O23 O 0.6340(4) 1.1489(3) 0.1524(3) 0.0485(12) Uani 1 1 d . . .
O24 O 0.4433(4) 1.2326(3) 0.17565(19) 0.0322(8) Uani 1 1 d . . .
O25 O 0.3752(4) 0.8219(3) 0.3388(2) 0.0397(9) Uani 1 1 d . . .
H25A H 0.3433 0.8652 0.3112 0.060 Uiso 1 1 d R . .
H25C H 0.3361 0.7751 0.3410 0.060 Uiso 1 1 d R . .
O26 O 0.7718(4) 0.7063(3) 0.3554(2) 0.0384(9) Uani 1 1 d . . .
H26A H 0.8353 0.7221 0.3318 0.058 Uiso 1 1 d R . .
H26B H 0.7644 0.7300 0.3939 0.058 Uiso 1 1 d R . .
O27 O 0.5298(4) 0.6800(3) 0.40611(19) 0.0408(10) Uani 1 1 d . . .
H27A H 0.5864 0.6781 0.4324 0.061 Uiso 1 1 d R . .
H27C H 0.4593 0.7088 0.4245 0.061 Uiso 1 1 d R . .
O28 O 0.4319(4) 1.0895(3) 0.05805(18) 0.0321(8) Uani 1 1 d . . .
H28A H 0.3545 1.1067 0.0722 0.048 Uiso 1 1 d R . .
H28D H 0.4388 1.0504 0.0267 0.048 Uiso 1 1 d R . .
O29 O 0.6862(4) 1.0175(3) 0.0426(2) 0.0431(10) Uani 1 1 d . . .
O30 O 0.2608(7) 1.9283(5) 0.4390(3) 0.088(2) Uani 1 1 d . . .
N1 N 0.8270(6) 1.0780(5) -0.0308(4) 0.0661(19) Uani 1 1 d . . .
N2 N 0.1462(7) 2.0771(6) 0.4598(5) 0.075(2) Uani 1 1 d . . .
C1 C 0.4518(5) 0.7272(3) 0.1051(2) 0.0235(9) Uani 1 1 d . . .
C2 C 0.3846(5) 0.6666(3) 0.1440(2) 0.0223(9) Uani 1 1 d . . .
H2A H 0.3631 0.6768 0.1895 0.027 Uiso 1 1 calc R . .
C3 C 0.3490(5) 0.5899(3) 0.1149(2) 0.0217(9) Uani 1 1 d . . .
C4 C 0.3788(6) 0.5757(4) 0.0465(3) 0.0363(13) Uani 1 1 d . . .
H4A H 0.3548 0.5250 0.0270 0.044 Uiso 1 1 calc R . .
C5 C 0.4449(7) 0.6380(4) 0.0076(3) 0.0437(16) Uani 1 1 d . . .
H5A H 0.4638 0.6294 -0.0382 0.052 Uiso 1 1 calc R . .
C6 C 0.4822(6) 0.7120(4) 0.0366(3) 0.0339(12) Uani 1 1 d . . .
H6A H 0.5281 0.7524 0.0104 0.041 Uiso 1 1 calc R . .
C7 C 0.4876(5) 0.8120(4) 0.1343(3) 0.0258(10) Uani 1 1 d . . .
C8 C 0.2872(5) 0.5182(4) 0.1568(2) 0.0249(10) Uani 1 1 d . . .
C9 C 0.0663(5) 0.8589(3) 0.2750(2) 0.0242(10) Uani 1 1 d . . .
C10 C 0.1572(5) 0.9122(3) 0.2484(2) 0.0228(9) Uani 1 1 d . . .
H10A H 0.2400 0.8808 0.2377 0.027 Uiso 1 1 calc R . .
C11 C 0.1262(5) 1.0107(3) 0.2376(3) 0.0256(10) Uani 1 1 d . . .
C12 C 0.0017(6) 1.0567(4) 0.2519(4) 0.0417(15) Uani 1 1 d . . .
H12A H -0.0195 1.1234 0.2459 0.050 Uiso 1 1 calc R . .
C13 C -0.0913(6) 1.0044(4) 0.2749(4) 0.0536(19) Uani 1 1 d . . .
H13A H -0.1752 1.0353 0.2817 0.064 Uiso 1 1 calc R . .
C14 C -0.0589(5) 0.9058(4) 0.2877(3) 0.0367(13) Uani 1 1 d . . .
H14A H -0.1205 0.8709 0.3047 0.044 Uiso 1 1 calc R . .
C15 C 0.1061(4) 0.7541(3) 0.2921(2) 0.0216(9) Uani 1 1 d . . .
C16 C 0.2277(5) 1.0682(3) 0.2138(2) 0.0264(10) Uani 1 1 d . . .
C17 C 0.5066(5) 1.0796(3) 0.3647(2) 0.0222(9) Uani 1 1 d . . .
C18 C 0.4388(5) 1.1646(3) 0.3388(2) 0.0237(9) Uani 1 1 d . . .
H18A H 0.4226 1.1690 0.2941 0.028 Uiso 1 1 calc R . .
C19 C 0.3945(4) 1.2442(3) 0.3794(2) 0.0202(9) Uani 1 1 d . . .
C20 C 0.4238(5) 1.2378(3) 0.4456(2) 0.0262(10) Uani 1 1 d . . .
H20A H 0.3982 1.2909 0.4724 0.031 Uiso 1 1 calc R . .
C21 C 0.4910(5) 1.1526(4) 0.4717(2) 0.0294(11) Uani 1 1 d . . .
H21A H 0.5076 1.1480 0.5164 0.035 Uiso 1 1 calc R . .
C22 C 0.5331(5) 1.0745(3) 0.4313(2) 0.0247(10) Uani 1 1 d . . .
H22A H 0.5796 1.0181 0.4488 0.030 Uiso 1 1 calc R . .
C23 C 0.5500(5) 0.9939(4) 0.3220(2) 0.0250(10) Uani 1 1 d . . .
C24 C 0.1168(5) 0.3015(4) -0.0069(2) 0.0247(10) Uani 1 1 d . . .
C25 C 0.1805(5) 0.2373(4) -0.0539(2) 0.0233(9) Uani 1 1 d . . .
H25B H 0.2415 0.1857 -0.0412 0.028 Uiso 1 1 calc R . .
C26 C 0.1531(5) 0.2503(3) -0.1206(2) 0.0234(9) Uani 1 1 d . . .
C27 C 0.0649(5) 0.3291(4) -0.1393(3) 0.0314(11) Uani 1 1 d . . .
H27B H 0.0497 0.3399 -0.1841 0.038 Uiso 1 1 calc R . .
C28 C -0.0002(6) 0.3917(4) -0.0919(3) 0.0399(14) Uani 1 1 d . . .
H28B H -0.0610 0.4434 -0.1046 0.048 Uiso 1 1 calc R . .
C29 C 0.0240(6) 0.3780(4) -0.0257(3) 0.0351(12) Uani 1 1 d . . .
H29A H -0.0213 0.4197 0.0062 0.042 Uiso 1 1 calc R . .
C30 C 0.1494(5) 0.2942(4) 0.0639(2) 0.0256(10) Uani 1 1 d . . .
C31 C 0.0043(4) 0.4093(4) 0.3047(2) 0.0219(9) Uani 1 1 d . . .
C32 C -0.0908(4) 0.3698(3) 0.3540(2) 0.0219(9) Uani 1 1 d . . .
C33 C -0.1635(6) 0.3069(4) 0.3348(3) 0.0350(13) Uani 1 1 d . . .
H33A H -0.1569 0.2900 0.2903 0.042 Uiso 1 1 calc R . .
C34 C -0.2456(7) 0.2695(5) 0.3823(3) 0.0481(18) Uani 1 1 d . . .
H34A H -0.2950 0.2281 0.3695 0.072 Uiso 1 1 calc R . .
C35 C 0.1918(5) 0.6161(4) 0.4605(2) 0.0247(10) Uani 1 1 d . . .
C36 C 0.1819(5) 0.6436(4) 0.5314(2) 0.0266(10) Uani 1 1 d . . .
C37 C 0.2545(6) 0.7062(5) 0.5509(3) 0.0415(15) Uani 1 1 d . . .
H37B H 0.3093 0.7320 0.5192 0.062 Uiso 1 1 calc R . .
C38 C 0.1005(4) 0.6053(3) 0.5792(2) 0.0219(9) Uani 1 1 d . . .
H38C H 0.1249 0.5363 0.5813 0.033 Uiso 1 1 d R . .
C39 C 0.3201(5) 0.3356(3) 0.3518(2) 0.0218(9) Uani 1 1 d . . .
C40 C 0.7740(4) 0.8166(4) 0.1718(2) 0.0216(9) Uani 1 1 d . . .
C41 C 0.5278(4) 0.5478(3) 0.2655(2) 0.0218(9) Uani 1 1 d . . .
C42 C 0.6199(5) 1.3112(3) 0.1777(3) 0.0259(10) Uani 1 1 d . . .
C43 C 0.5505(5) 1.3877(3) 0.2158(2) 0.0237(10) Uani 1 1 d . . .
H43A H 0.4695 1.3849 0.2356 0.028 Uiso 1 1 calc R . .
C44 C 0.6041(5) 1.4670(3) 0.2235(2) 0.0245(10) Uani 1 1 d . . .
C45 C 0.7231(5) 1.4737(4) 0.1922(3) 0.0393(14) Uani 1 1 d . . .
H45A H 0.7575 1.5281 0.1966 0.047 Uiso 1 1 calc R . .
C46 C 0.7891(6) 1.3990(5) 0.1546(3) 0.0433(15) Uani 1 1 d . . .
H46A H 0.8684 1.4033 0.1332 0.052 Uiso 1 1 calc R . .
C47 C 0.7400(5) 1.3173(4) 0.1481(3) 0.0400(14) Uani 1 1 d . . .
H47A H 0.7875 1.2664 0.1238 0.048 Uiso 1 1 calc R . .
C48 C 0.5599(5) 1.2266(4) 0.1679(3) 0.0290(11) Uani 1 1 d . . .
C49 C 0.7314(7) 1.0805(6) 0.0123(4) 0.061(2) Uani 1 1 d . . .
H49A H 0.6887 1.1424 0.0222 0.073 Uiso 1 1 calc R . .
C50 C 0.8839(11) 0.9810(9) -0.0593(5) 0.092(3) Uani 1 1 d . . .
H50A H 0.8512 0.9314 -0.0323 0.138 Uiso 1 1 calc R . .
H50B H 0.9740 0.9701 -0.0594 0.138 Uiso 1 1 calc R . .
H50C H 0.8628 0.9799 -0.1044 0.138 Uiso 1 1 calc R . .
C51 C 0.8711(11) 1.1549(8) -0.0682(6) 0.097(4) Uani 1 1 d . . .
H51A H 0.8323 1.2148 -0.0482 0.146 Uiso 1 1 calc R . .
H51B H 0.8499 1.1559 -0.1134 0.146 Uiso 1 1 calc R . .
H51C H 0.9611 1.1461 -0.0683 0.146 Uiso 1 1 calc R . .
C52 C 0.2132(8) 2.0065(7) 0.4205(6) 0.073(2) Uani 1 1 d . . .
H52A H 0.2226 2.0208 0.3746 0.087 Uiso 1 1 calc R . .
C53 C 0.1344(13) 2.0688(12) 0.5287(7) 0.130(6) Uani 1 1 d . . .
H53A H 0.1733 2.0050 0.5427 0.195 Uiso 1 1 calc R . .
H53B H 0.0467 2.0805 0.5453 0.195 Uiso 1 1 calc R . .
H53C H 0.1752 2.1151 0.5461 0.195 Uiso 1 1 calc R . .
C54 C 0.0939(13) 2.1677(9) 0.4251(8) 0.127(5) Uani 1 1 d . . .
H54A H 0.1105 2.1607 0.3775 0.190 Uiso 1 1 calc R . .
H54B H 0.1325 2.2186 0.4379 0.190 Uiso 1 1 calc R . .
H54C H 0.0044 2.1832 0.4371 0.190 Uiso 1 1 calc R . .
OW2 O 0.8441(4) 1.6326(4) 0.4762(2) 0.0536(13) Uani 1 1 d . . .
HW2A H 0.9098 1.6516 0.4576 0.080 Uiso 1 1 d R . .
HW2B H 0.7909 1.6807 0.4913 0.080 Uiso 1 1 d R . .
OW1 O 0.5475(12) 1.4892(8) 0.4322(6) 0.175(5) Uani 1 1 d . . .
HW1A H 0.4844 1.4740 0.4566 0.262 Uiso 1 1 d R . .
HW1B H 0.6151 1.4619 0.4484 0.262 Uiso 1 1 d R . .
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
O21 Tb1 O19 94.40(15) . .
O21 Tb1 O25 99.77(15) . .
O19 Tb1 O25 149.34(15) . .
O21 Tb1 O9 173.77(14) . .
O19 Tb1 O9 91.05(14) . .
O25 Tb1 O9 76.83(14) . .
O21 Tb1 O26 92.95(16) . .
O19 Tb1 O26 70.45(13) . .
O25 Tb1 O26 135.02(15) . .
O9 Tb1 O26 86.01(15) . .
O21 Tb1 O1 79.84(14) . .
O19 Tb1 O1 77.44(13) . .
O25 Tb1 O1 78.50(15) . .
O9 Tb1 O1 104.35(13) . .
O26 Tb1 O1 146.44(13) . .
O21 Tb1 O27 76.93(15) . .
O19 Tb1 O27 139.78(14) . .
O25 Tb1 O27 70.40(16) . .
O9 Tb1 O27 96.94(15) . .
O26 Tb1 O27 70.89(14) . .
O1 Tb1 O27 136.89(13) . .
O8 Tb2 O13 88.13(15) 1_545 .
O8 Tb2 O3 164.23(16) 1_545 .
O13 Tb2 O3 106.55(16) . .
O8 Tb2 O17 93.98(15) 1_545 .
O13 Tb2 O17 76.68(13) . .
O3 Tb2 O17 95.02(14) . .
O8 Tb2 O24 83.77(15) 1_545 1_545
O13 Tb2 O24 155.35(13) . 1_545
O3 Tb2 O24 84.93(16) . 1_545
O17 Tb2 O24 80.70(13) . 1_545
O8 Tb2 O12 100.65(17) 1_545 .
O13 Tb2 O12 76.24(13) . .
O3 Tb2 O12 77.91(16) . .
O17 Tb2 O12 148.63(13) . .
O24 Tb2 O12 128.13(13) 1_545 .
O8 Tb2 O11 81.18(16) 1_545 .
O13 Tb2 O11 124.46(14) . .
O3 Tb2 O11 85.62(15) . .
O17 Tb2 O11 157.79(13) . .
O24 Tb2 O11 77.25(13) 1_545 .
O12 Tb2 O11 53.13(13) . .
O8 Tb2 C30 92.71(16) 1_545 .
O13 Tb2 C30 101.14(14) . .
O3 Tb2 C30 79.03(15) . .
O17 Tb2 C30 172.89(14) . .
O24 Tb2 C30 102.46(14) 1_545 .
O12 Tb2 C30 26.47(14) . .
O11 Tb2 C30 26.78(14) . .
O14 Tb3 O4 82.29(13) . .
O14 Tb3 O22 141.71(13) . .
O4 Tb3 O22 77.07(15) . .
O14 Tb3 O5 127.16(13) . .
O4 Tb3 O5 80.55(15) . .
O22 Tb3 O5 80.78(13) . .
O14 Tb3 O18 82.75(14) . .
O4 Tb3 O18 114.55(15) . .
O22 Tb3 O18 77.18(14) . .
O5 Tb3 O18 149.22(13) . .
O14 Tb3 O15 79.44(12) . .
O4 Tb3 O15 157.60(14) . .
O22 Tb3 O15 125.29(14) . .
O5 Tb3 O15 100.37(14) . .
O18 Tb3 O15 75.89(13) . .
O14 Tb3 O16 131.75(12) . .
O4 Tb3 O16 145.28(13) . .
O22 Tb3 O16 77.01(13) . .
O5 Tb3 O16 72.83(14) . .
O18 Tb3 O16 81.42(14) . .
O15 Tb3 O16 52.53(12) . .
O14 Tb3 O6 77.46(12) . .
O4 Tb3 O6 85.21(16) . .
O22 Tb3 O6 131.45(12) . .
O5 Tb3 O6 51.64(11) . .
O18 Tb3 O6 149.85(13) . .
O15 Tb3 O6 78.28(13) . .
O16 Tb3 O6 95.02(14) . .
O14 Tb3 C35 105.64(13) . .
O4 Tb3 C35 167.13(15) . .
O22 Tb3 C35 101.16(14) . .
O5 Tb3 C35 86.58(14) . .
O18 Tb3 C35 76.99(13) . .
O15 Tb3 C35 26.33(13) . .
O16 Tb3 C35 26.21(13) . .
O6 Tb3 C35 86.66(14) . .
O14 Tb3 C15 102.43(13) . .
O4 Tb3 C15 82.23(16) . .
O22 Tb3 C15 106.23(14) . .
O5 Tb3 C15 25.83(13) . .
O18 Tb3 C15 163.10(13) . .
O15 Tb3 C15 89.14(14) . .
O16 Tb3 C15 83.26(14) . .
O6 Tb3 C15 25.80(12) . .
C35 Tb3 C15 86.11(14) . .
O10 Tb4 O20 82.44(15) . .
O10 Tb4 O2 120.05(17) . .
O20 Tb4 O2 77.98(14) . .
O10 Tb4 O23 83.8(2) . .
O20 Tb4 O23 95.33(15) . .
O2 Tb4 O23 153.45(16) . .
O10 Tb4 O7 75.87(17) . .
O20 Tb4 O7 138.23(13) . .
O2 Tb4 O7 82.65(14) . .
O23 Tb4 O7 116.86(15) . .
O10 Tb4 O28 142.64(15) . .
O20 Tb4 O28 134.83(13) . .
O2 Tb4 O28 78.47(13) . .
O23 Tb4 O28 89.06(16) . .
O7 Tb4 O28 74.93(15) . .
O10 Tb4 O29 141.82(18) . .
O20 Tb4 O29 69.18(14) . .
O2 Tb4 O29 79.31(14) . .
O23 Tb4 O29 74.33(16) . .
O7 Tb4 O29 142.05(15) . .
O28 Tb4 O29 68.92(15) . .
C7 O1 Tb1 156.8(4) . .
C7 O2 Tb4 112.3(3) . .
C8 O3 Tb2 126.5(4) . .
C8 O4 Tb3 152.9(4) . .
C15 O5 Tb3 98.3(3) . .
C15 O6 Tb3 90.9(3) . .
C16 O7 Tb4 154.0(3) . .
C16 O8 Tb2 147.9(4) . 1_565
C23 O9 Tb1 123.2(3) . .
C23 O10 Tb4 173.6(4) . .
C30 O11 Tb2 92.5(3) . .
C30 O12 Tb2 94.6(3) . .
C31 O13 Tb2 137.4(3) . .
C31 O14 Tb3 147.8(3) . .
C35 O15 Tb3 94.5(3) . .
C35 O16 Tb3 93.0(3) . .
C39 O17 Tb2 167.1(3) . .
C39 O18 Tb3 113.9(3) . .
C40 O19 Tb1 134.1(3) . .
C40 O20 Tb4 141.6(3) . .
C41 O21 Tb1 155.5(4) . .
C41 O22 Tb3 160.2(4) . .
C48 O23 Tb4 117.2(4) . .
C48 O24 Tb2 157.8(4) . 1_565
Tb1 O25 H25A 109.2 . .
Tb1 O25 H25C 109.2 . .
H25A O25 H25C 109.5 . .
Tb1 O26 H26A 109.5 . .
Tb1 O26 H26B 109.2 . .
H26A O26 H26B 109.5 . .
Tb1 O27 H27A 109.2 . .
Tb1 O27 H27C 109.5 . .
H27A O27 H27C 109.5 . .
Tb4 O28 H28A 109.4 . .
Tb4 O28 H28D 109.2 . .
H28A O28 H28D 109.5 . .
C49 O29 Tb4 133.5(5) . .
C49 N1 C51 129.2(8) . .
C49 N1 C50 116.4(7) . .
C51 N1 C50 112.6(8) . .
C52 N2 C53 122.9(11) . .
C52 N2 C54 116.3(10) . .
C53 N2 C54 120.7(11) . .
C2 C1 C6 119.7(4) . .
C2 C1 C7 121.1(4) . .
C6 C1 C7 119.1(4) . .
C1 C2 C3 119.9(4) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C4 C3 C2 120.1(4) . .
C4 C3 C8 118.8(4) . .
C2 C3 C8 120.9(4) . .
C5 C4 C3 119.5(5) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C6 C5 C4 120.4(5) . .
C6 C5 H5A 119.8 . .
C4 C5 H5A 119.8 . .
C5 C6 C1 120.5(5) . .
C5 C6 H6A 119.8 . .
C1 C6 H6A 119.8 . .
O1 C7 O2 122.8(5) . .
O1 C7 C1 121.0(4) . .
O2 C7 C1 116.2(4) . .
O3 C8 O4 123.1(5) . .
O3 C8 C3 118.1(4) . .
O4 C8 C3 118.7(4) . .
C14 C9 C10 119.2(4) . .
C14 C9 C15 121.4(4) . .
C10 C9 C15 119.3(4) . .
C11 C10 C9 121.0(5) . .
C11 C10 H10A 119.5 . .
C9 C10 H10A 119.5 . .
C10 C11 C12 119.2(5) . .
C10 C11 C16 120.2(5) . .
C12 C11 C16 120.5(4) . .
C13 C12 C11 120.7(5) . .
C13 C12 H12A 119.6 . .
C11 C12 H12A 119.6 . .
C14 C13 C12 119.8(6) . .
C14 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
C13 C14 C9 120.0(5) . .
C13 C14 H14A 120.0 . .
C9 C14 H14A 120.0 . .
O6 C15 O5 119.1(4) . .
O6 C15 C9 123.0(4) . .
O5 C15 C9 117.9(4) . .
O6 C15 Tb3 63.3(3) . .
O5 C15 Tb3 55.9(2) . .
C9 C15 Tb3 173.6(3) . .
O7 C16 O8 125.7(5) . .
O7 C16 C11 118.7(4) . .
O8 C16 C11 115.6(5) . .
C18 C17 C22 119.3(4) . .
C18 C17 C23 120.6(4) . .
C22 C17 C23 120.2(4) . .
C17 C18 C19 120.7(4) . .
C17 C18 H18A 119.6 . .
C19 C18 H18A 119.6 . .
C20 C19 C18 118.9(4) . .
C20 C19 C39 120.2(4) . 1_565
C18 C19 C39 120.8(4) . 1_565
C21 C20 C19 120.4(4) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.8 . .
C22 C21 C20 120.0(4) . .
C22 C21 H21A 120.0 . .
C20 C21 H21A 120.0 . .
C21 C22 C17 120.6(4) . .
C21 C22 H22A 119.7 . .
C17 C22 H22A 119.7 . .
O10 C23 O9 123.4(5) . .
O10 C23 C17 117.8(5) . .
O9 C23 C17 118.9(4) . .
C25 C24 C29 120.1(5) . .
C25 C24 C30 121.4(5) . .
C29 C24 C30 118.4(4) . .
C24 C25 C26 119.7(5) . .
C24 C25 H25B 120.1 . .
C26 C25 H25B 120.1 . .
C27 C26 C25 119.6(5) . .
C27 C26 C40 120.5(4) . 2_665
C25 C26 C40 119.7(4) . 2_665
C28 C27 C26 120.2(5) . .
C28 C27 H27B 119.9 . .
C26 C27 H27B 119.9 . .
C27 C28 C29 120.4(5) . .
C27 C28 H28B 119.8 . .
C29 C28 H28B 119.8 . .
C28 C29 C24 119.8(5) . .
C28 C29 H29A 120.1 . .
C24 C29 H29A 120.1 . .
O12 C30 O11 119.3(5) . .
O12 C30 C24 120.0(5) . .
O11 C30 C24 120.6(4) . .
O12 C30 Tb2 59.0(3) . .
O11 C30 Tb2 60.7(3) . .
C24 C30 Tb2 170.6(4) . .
O14 C31 O13 125.3(4) . .
O14 C31 C32 117.1(4) . .
O13 C31 C32 117.5(4) . .
C33 C32 C38 120.1(4) . 2_566
C33 C32 C31 121.9(4) . .
C38 C32 C31 118.0(4) 2_566 .
C34 C33 C32 119.7(5) . .
C34 C33 H33A 120.2 . .
C32 C33 H33A 120.2 . .
C33 C34 C37 120.2(5) . 2_566
C33 C34 H34A 119.9 . .
C37 C34 H34A 119.9 2_566 .
O16 C35 O15 119.9(4) . .
O16 C35 C36 120.4(4) . .
O15 C35 C36 119.7(4) . .
O16 C35 Tb3 60.8(3) . .
O15 C35 Tb3 59.2(2) . .
C36 C35 Tb3 177.9(3) . .
C38 C36 C37 119.4(5) . .
C38 C36 C35 119.6(4) . .
C37 C36 C35 120.9(4) . .
C36 C37 C34 120.4(5) . 2_566
C36 C37 H37B 119.8 . .
C34 C37 H37B 119.8 2_566 .
C36 C38 C32 120.2(4) . 2_566
C36 C38 H38C 109.3 . .
C32 C38 H38C 103.6 2_566 .
O17 C39 O18 121.4(4) . .
O17 C39 C19 119.3(4) . 1_545
O18 C39 C19 119.3(4) . 1_545
O20 C40 O19 124.0(5) . .
O20 C40 C26 118.7(4) . 2_665
O19 C40 C26 117.3(4) . 2_665
O22 C41 O21 124.1(4) . .
O22 C41 C44 119.4(4) . 1_545
O21 C41 C44 116.5(4) . 1_545
C47 C42 C43 119.4(5) . .
C47 C42 C48 121.6(5) . .
C43 C42 C48 119.0(4) . .
C44 C43 C42 119.2(4) . .
C44 C43 H43A 120.4 . .
C42 C43 H43A 120.4 . .
C43 C44 C45 121.1(5) . .
C43 C44 C41 118.0(4) . 1_565
C45 C44 C41 120.9(4) . 1_565
C46 C45 C44 119.0(5) . .
C46 C45 H45A 120.5 . .
C44 C45 H45A 120.5 . .
C45 C46 C47 121.2(5) . .
C45 C46 H46A 119.4 . .
C47 C46 H46A 119.4 . .
C46 C47 C42 120.1(5) . .
C46 C47 H47A 120.0 . .
C42 C47 H47A 120.0 . .
O24 C48 O23 122.0(5) . .
O24 C48 C42 121.5(5) . .
O23 C48 C42 116.4(5) . .
O29 C49 N1 131.8(8) . .
O29 C49 H49A 114.1 . .
N1 C49 H49A 114.1 . .
N1 C50 H50A 109.5 . .
N1 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
N1 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
N1 C51 H51A 109.5 . .
N1 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N1 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O30 C52 N2 126.2(11) . .
O30 C52 H52A 116.9 . .
N2 C52 H52A 116.9 . .
N2 C53 H53A 109.5 . .
N2 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N2 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
N2 C54 H54A 109.5 . .
N2 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N2 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
HW2A OW2 HW2B 109.5 . .
HW1A OW1 HW1B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O21 2.240(4) .
Tb1 O19 2.258(4) .
Tb1 O25 2.323(4) .
Tb1 O9 2.333(3) .
Tb1 O26 2.378(4) .
Tb1 O1 2.436(4) .
Tb1 O27 2.442(4) .
Tb2 O8 2.254(4) 1_545
Tb2 O13 2.288(3) .
Tb2 O3 2.293(4) .
Tb2 O17 2.318(3) .
Tb2 O24 2.360(4) 1_545
Tb2 O12 2.408(4) .
Tb2 O11 2.445(4) .
Tb2 C30 2.801(5) .
Tb3 O14 2.279(3) .
Tb3 O4 2.290(4) .
Tb3 O22 2.308(4) .
Tb3 O5 2.413(3) .
Tb3 O18 2.420(3) .
Tb3 O15 2.454(3) .
Tb3 O16 2.489(4) .
Tb3 O6 2.576(4) .
Tb3 C35 2.848(5) .
Tb3 C15 2.884(5) .
Tb4 O10 2.266(4) .
Tb4 O20 2.321(4) .
Tb4 O2 2.328(4) .
Tb4 O23 2.339(4) .
Tb4 O7 2.349(4) .
Tb4 O28 2.376(4) .
Tb4 O29 2.467(4) .
O1 C7 1.260(6) .
O2 C7 1.263(6) .
O3 C8 1.239(6) .
O4 C8 1.260(6) .
O5 C15 1.270(6) .
O6 C15 1.255(6) .
O7 C16 1.243(7) .
O8 C16 1.256(6) .
O8 Tb2 2.254(4) 1_565
O9 C23 1.254(6) .
O10 C23 1.248(6) .
O11 C30 1.263(6) .
O12 C30 1.252(6) .
O13 C31 1.260(6) .
O14 C31 1.255(6) .
O15 C35 1.267(6) .
O16 C35 1.260(6) .
O17 C39 1.261(6) .
O18 C39 1.260(6) .
O19 C40 1.255(6) .
O20 C40 1.256(6) .
O21 C41 1.255(6) .
O22 C41 1.247(6) .
O23 C48 1.263(7) .
O24 C48 1.245(7) .
O24 Tb2 2.360(4) 1_565
O25 H25A 0.8501 .
O25 H25C 0.8499 .
O26 H26A 0.8500 .
O26 H26B 0.8499 .
O27 H27A 0.8499 .
O27 H27C 0.8499 .
O28 H28A 0.8500 .
O28 H28D 0.8501 .
O29 C49 1.201(8) .
O30 C52 1.184(11) .
N1 C49 1.271(9) .
N1 C51 1.413(10) .
N1 C50 1.509(12) .
N2 C52 1.355(12) .
N2 C53 1.375(15) .
N2 C54 1.467(15) .
C1 C2 1.383(6) .
C1 C6 1.397(7) .
C1 C7 1.500(6) .
C2 C3 1.398(6) .
C2 H2A 0.9300 .
C3 C4 1.392(6) .
C3 C8 1.490(6) .
C4 C5 1.391(7) .
C4 H4A 0.9300 .
C5 C6 1.374(8) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C9 C14 1.395(8) .
C9 C10 1.396(6) .
C9 C15 1.493(6) .
C10 C11 1.378(6) .
C10 H10A 0.9300 .
C11 C12 1.389(8) .
C11 C16 1.513(6) .
C12 C13 1.388(8) .
C12 H12A 0.9300 .
C13 C14 1.386(8) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C17 C18 1.388(7) .
C17 C22 1.394(6) .
C17 C23 1.497(6) .
C18 C19 1.406(6) .
C18 H18A 0.9300 .
C19 C20 1.394(6) .
C19 C39 1.498(6) 1_565
C20 C21 1.390(7) .
C20 H20A 0.9300 .
C21 C22 1.383(7) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C24 C25 1.380(7) .
C24 C29 1.394(7) .
C24 C30 1.495(7) .
C25 C26 1.398(7) .
C25 H25B 0.9300 .
C26 C27 1.386(7) .
C26 C40 1.492(7) 2_665
C27 C28 1.377(8) .
C27 H27B 0.9300 .
C28 C29 1.378(8) .
C28 H28B 0.9300 .
C29 H29A 0.9300 .
C31 C32 1.511(6) .
C32 C33 1.394(7) .
C32 C38 1.396(6) 2_566
C33 C34 1.383(7) .
C33 H33A 0.9300 .
C34 C37 1.393(8) 2_566
C34 H34A 0.9300 .
C35 C36 1.485(6) .
C36 C38 1.389(6) .
C36 C37 1.392(7) .
C37 C34 1.393(8) 2_566
C37 H37B 0.9300 .
C38 C32 1.396(6) 2_566
C38 H38C 0.9600 .
C39 C19 1.498(6) 1_545
C40 C26 1.492(7) 2_665
C41 C44 1.515(6) 1_545
C42 C47 1.388(8) .
C42 C43 1.407(7) .
C42 C48 1.500(7) .
C43 C44 1.383(6) .
C43 H43A 0.9300 .
C44 C45 1.390(7) .
C44 C41 1.515(6) 1_565
C45 C46 1.372(8) .
C45 H45A 0.9300 .
C46 C47 1.381(8) .
C46 H46A 0.9300 .
C47 H47A 0.9300 .
C49 H49A 0.9300 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 H52A 0.9300 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
OW2 HW2A 0.8499 .
OW2 HW2B 0.8500 .
OW1 HW1A 0.8500 .
OW1 HW1B 0.8500 .
