#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:13:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179367 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/64/4326498.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_4326498
loop_
_publ_author_name
'Qi-Bing Bo'
'Hong-Yan Wang'
'Da-Qi Wang'
'Zhen-Wei Zhang'
'Jin-Ling Miao'
'Guo-Xin Sun'
_publ_section_title
;
 Structure and Photoluminescence Tuning Features of Mn2+- and
 Ln3+-Activated Zn-Based Heterometal-Organic Frameworks (MOFs) with a
 Single 5-Methylisophthalic Acid Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10163
_journal_page_last               10177
_journal_paper_doi               10.1021/ic201124c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C54 H43 O28 Tb Zn5'
_chemical_formula_weight         1625.65
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.837(3)
_cell_angle_beta                 100.171(3)
_cell_angle_gamma                108.559(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3015(5)
_cell_length_b                   15.1095(6)
_cell_length_c                   15.6882(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2839.5(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35218
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    3.399
_exptl_absorpt_correction_T_max  0.5355
_exptl_absorpt_correction_T_min  0.3039
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         11578
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0248
_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)+(0.0232P)²+2.7712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0603
_reflns_number_gt                10008
_reflns_number_total             11578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201124c_si_002_7.cif
_cod_data_source_block           Zn-Tb
_cod_original_cell_volume        2839.47(19)
_cod_database_code               4326498
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
Tb1 Tb 0.409880(11) 0.285102(9) 0.332110(9) 0.01812(4) Uani 1 1 d D
Zn4 Zn -0.05588(3) -0.37392(2) -0.01728(2) 0.01894(7) Uani 1 1 d .
Zn3 Zn 0.08279(3) -0.24606(2) 0.16906(2) 0.02022(8) Uani 1 1 d .
Zn2 Zn 0.31732(3) 0.00374(2) 0.31535(2) 0.02230(8) Uani 1 1 d .
Zn1 Zn 0.70854(3) 0.48541(2) 0.35862(2) 0.02390(8) Uani 1 1 d .
Zn5 Zn -0.12571(3) -0.44647(2) 0.16333(2) 0.02383(8) Uani 1 1 d D
O17 O -0.00132(17) -0.16472(15) 0.14409(13) 0.0277(5) Uani 1 1 d .
O6 O 0.74535(18) 0.47068(16) 0.48011(14) 0.0336(5) Uani 1 1 d .
O25 O -0.00757(18) -0.38781(15) 0.10881(14) 0.0207(5) Uani 1 1 d .
O18 O -0.04625(17) -0.23827(14) -0.00205(13) 0.0259(5) Uani 1 1 d .
O1 O 0.69622(18) 0.38343(16) 0.25653(14) 0.0321(5) Uani 1 1 d .
O21 O -0.26802(18) -0.51505(16) 0.07954(14) 0.0330(5) Uani 1 1 d .
O13 O 0.24380(19) -0.13602(15) 0.30464(14) 0.0316(5) Uani 1 1 d .
O14 O 0.09750(17) -0.25941(17) 0.29295(14) 0.0353(5) Uani 1 1 d .
O22 O -0.21304(16) -0.39891(15) 0.01150(15) 0.0301(5) Uani 1 1 d .
C28 C 0.1848(2) -0.1928(2) 0.34043(19) 0.0235(6) Uani 1 1 d .
C38 C -0.0948(2) -0.1033(2) 0.04003(19) 0.0204(6) Uani 1 1 d .
C45 C -0.0744(2) -0.0171(2) 0.10175(19) 0.0237(6) Uani 1 1 d .
H45 H -0.0324 -0.0047 0.1597 0.028 Uiso 1 1 calc R
O2 O 0.51913(18) 0.29431(17) 0.23088(15) 0.0365(6) Uani 1 1 d .
C4 C 0.5203(2) 0.1353(2) -0.0191(2) 0.0278(7) Uani 1 1 d .
C54 C -0.3989(2) -0.4861(2) -0.1292(2) 0.0235(6) Uani 1 1 d .
H54 H -0.3452 -0.4301 -0.1316 0.028 Uiso 1 1 calc R
C2 C 0.6110(2) 0.2588(2) 0.12126(19) 0.0233(6) Uani 1 1 d .
O10 O 0.2390(2) 0.04865(16) 0.39569(16) 0.0439(6) Uani 1 1 d .
C3 C 0.5189(2) 0.1837(2) 0.0653(2) 0.0272(7) Uani 1 1 d .
H3 H 0.4548 0.1653 0.0844 0.033 Uiso 1 1 calc R
C37 C -0.0446(2) -0.1745(2) 0.06240(19) 0.0208(6) Uani 1 1 d .
C30 C 0.1418(3) -0.2455(3) 0.4746(2) 0.0364(8) Uani 1 1 d .
H30 H 0.0696 -0.2776 0.4410 0.044 Uiso 1 1 calc R
C6 C 0.6169(2) 0.1663(2) -0.0464(2) 0.0254(7) Uani 1 1 d .
H6 H 0.6191 0.1360 -0.1030 0.030 Uiso 1 1 calc R
C39 C -0.1591(2) -0.1226(2) -0.04626(19) 0.0213(6) Uani 1 1 d .
H39 H -0.1753 -0.1814 -0.0874 0.026 Uiso 1 1 calc R
C48 C -0.4689(2) -0.6045(2) -0.0501(2) 0.0266(7) Uani 1 1 d .
H48 H -0.4598 -0.6286 -0.0001 0.032 Uiso 1 1 calc R
C1 C 0.6078(2) 0.3152(2) 0.20981(19) 0.0237(6) Uani 1 1 d .
C43 C -0.1156(2) 0.0515(2) 0.07871(19) 0.0247(6) Uani 1 1 d .
C46 C -0.2819(2) -0.4754(2) 0.0166(2) 0.0257(7) Uani 1 1 d .
C51 C -0.5739(2) -0.6148(2) -0.1935(2) 0.0282(7) Uani 1 1 d .
H51 H -0.6363 -0.6461 -0.2408 0.034 Uiso 1 1 calc R
O3W O -0.0631(3) -0.5213(2) 0.2378(2) 0.0595(8) Uani 1 1 d D
C29 C 0.2176(2) -0.1897(2) 0.43721(19) 0.0235(6) Uani 1 1 d .
C47 C -0.3864(2) -0.5228(2) -0.0552(2) 0.0242(6) Uani 1 1 d .
C9 C 0.7068(2) 0.2864(2) 0.09307(19) 0.0213(6) Uani 1 1 d .
H9 H 0.7695 0.3354 0.1311 0.026 Uiso 1 1 calc R
C49 C -0.5645(2) -0.6505(2) -0.1185(2) 0.0280(7) Uani 1 1 d .
C52 C -0.4924(2) -0.5335(2) -0.1999(2) 0.0252(6) Uani 1 1 d .
C36 C 0.3249(2) -0.1394(2) 0.48797(19) 0.0232(6) Uani 1 1 d .
H36 H 0.3748 -0.0974 0.4656 0.028 Uiso 1 1 calc R
O5 O 0.57950(18) 0.35947(16) 0.43147(14) 0.0337(5) Uani 1 1 d .
O9 O 0.3180(2) 0.20829(16) 0.42588(16) 0.0400(6) Uani 1 1 d .
O1W O 0.4022(2) 0.40926(18) 0.46167(16) 0.0407(6) Uani 1 1 d D
C40 C -0.1990(2) -0.0544(2) -0.07092(18) 0.0197(6) Uani 1 1 d .
O2W O 0.22726(19) 0.30344(18) 0.2976(2) 0.0446(6) Uani 1 1 d D
C7 C 0.7094(2) 0.2412(2) 0.00855(19) 0.0221(6) Uani 1 1 d .
C42 C -0.1766(2) 0.0321(2) -0.00827(19) 0.0220(6) Uani 1 1 d .
H42 H -0.2032 0.0779 -0.0251 0.026 Uiso 1 1 calc R
C10 C 0.6644(2) 0.4065(2) 0.49255(19) 0.0240(6) Uani 1 1 d .
C34 C 0.4760(3) -0.1111(2) 0.62083(19) 0.0264(7) Uani 1 1 d .
C35 C 0.3568(2) -0.1524(2) 0.57193(19) 0.0263(7) Uani 1 1 d .
C11 C 0.6721(2) 0.3900(2) 0.58379(18) 0.0216(6) Uani 1 1 d .
C18 C 0.7548(2) 0.4560(2) 0.65604(19) 0.0224(6) Uani 1 1 d .
H18 H 0.8058 0.5099 0.6474 0.027 Uiso 1 1 calc R
C12 C 0.5953(2) 0.3106(2) 0.5975(2) 0.0259(7) Uani 1 1 d .
H12 H 0.5376 0.2687 0.5495 0.031 Uiso 1 1 calc R
C19 C 0.2583(3) 0.1338(2) 0.4400(2) 0.0303(7) Uani 1 1 d .
C33 C 0.2811(3) -0.2094(3) 0.6080(2) 0.0360(8) Uani 1 1 d .
H33 H 0.3037 -0.2178 0.6645 0.043 Uiso 1 1 calc R
C50 C -0.6556(3) -0.7371(3) -0.1127(3) 0.0447(9) Uani 1 1 d .
H50C H -0.6600 -0.7937 -0.1555 0.067 Uiso 1 1 calc R
H50B H -0.7239 -0.7271 -0.1258 0.067 Uiso 1 1 calc R
H50A H -0.6412 -0.7459 -0.0534 0.067 Uiso 1 1 calc R
C5 C 0.4206(3) 0.0525(3) -0.0791(3) 0.0447(9) Uani 1 1 d .
H5B H 0.4228 -0.0072 -0.0677 0.067 Uiso 1 1 calc R
H5C H 0.4198 0.0507 -0.1407 0.067 Uiso 1 1 calc R
H5A H 0.3557 0.0614 -0.0669 0.067 Uiso 1 1 calc R
C44 C -0.0928(3) 0.1452(2) 0.1466(2) 0.0418(9) Uani 1 1 d .
H44B H -0.0570 0.1432 0.2046 0.063 Uiso 1 1 calc R
H44C H -0.1607 0.1540 0.1492 0.063 Uiso 1 1 calc R
H44A H -0.0463 0.1981 0.1293 0.063 Uiso 1 1 calc R
C31 C 0.1713(3) -0.2545(3) 0.5608(2) 0.0444(9) Uani 1 1 d .
C32 C 0.0874(4) -0.3146(5) 0.6009(3) 0.089(2) Uani 1 1 d .
H32A H 0.0178 -0.3095 0.5796 0.133 Uiso 1 1 calc R
H32C H 0.1104 -0.2916 0.6651 0.133 Uiso 1 1 calc R
H32B H 0.0808 -0.3811 0.5834 0.133 Uiso 1 1 calc R
C8 C 0.8128(2) 0.2752(2) -0.02196(19) 0.0208(6) Uani 1 1 d .
O3 O 0.89641(16) 0.33930(15) 0.03254(13) 0.0257(5) Uani 1 1 d .
O4 O 0.80529(16) 0.23461(15) -0.10253(13) 0.0276(5) Uani 1 1 d .
C41 C -0.2593(2) -0.0725(2) -0.16628(19) 0.0204(6) Uani 1 1 d .
O20 O -0.27491(18) -0.00166(14) -0.19030(13) 0.0284(5) Uani 1 1 d .
O19 O -0.28764(17) -0.15542(14) -0.21765(13) 0.0287(5) Uani 1 1 d .
O16 O 0.51727(19) -0.16026(16) 0.66047(16) 0.0387(6) Uani 1 1 d .
C53 C -0.5041(3) -0.4964(2) -0.2809(2) 0.0278(7) Uani 1 1 d .
O24 O -0.59389(19) -0.53907(16) -0.34267(15) 0.0361(5) Uani 1 1 d .
O23 O -0.42713(19) -0.42644(16) -0.28639(16) 0.0364(5) Uani 1 1 d .
C20 C 0.2050(3) 0.1428(2) 0.5159(2) 0.0294(7) Uani 1 1 d .
C27 C 0.1997(3) 0.2303(2) 0.5564(2) 0.0286(7) Uani 1 1 d .
H27 H 0.2267 0.2842 0.5349 0.034 Uiso 1 1 calc R
C21 C 0.1609(3) 0.0627(2) 0.5464(2) 0.0399(9) Uani 1 1 d .
H21 H 0.1625 0.0036 0.5176 0.048 Uiso 1 1 calc R
C26 C 0.1538(2) 0.2373(2) 0.6290(2) 0.0265(7) Uani 1 1 d .
C22 C 0.1143(3) 0.0677(3) 0.6187(2) 0.0417(9) Uani 1 1 d .
C25 C 0.1534(2) 0.3332(2) 0.6774(2) 0.0266(7) Uani 1 1 d .
C24 C 0.1123(3) 0.1568(2) 0.6603(2) 0.0346(8) Uani 1 1 d .
H24 H 0.0828 0.1623 0.7097 0.042 Uiso 1 1 calc R
C23 C 0.0700(5) -0.0205(3) 0.6526(3) 0.0695(15) Uani 1 1 d .
H23A H 0.0516 -0.0778 0.6052 0.104 Uiso 1 1 calc R
H23B H 0.0057 -0.0200 0.6720 0.104 Uiso 1 1 calc R
H23C H 0.1247 -0.0196 0.7020 0.104 Uiso 1 1 calc R
O12 O 0.14087(18) 0.33918(16) 0.75512(14) 0.0325(5) Uani 1 1 d .
O11 O 0.16450(18) 0.40043(15) 0.63852(15) 0.0332(5) Uani 1 1 d .
O15 O 0.53186(19) -0.02729(17) 0.61867(16) 0.0414(6) Uani 1 1 d .
C13 C 0.6028(3) 0.2922(2) 0.6818(2) 0.0279(7) Uani 1 1 d .
C17 C 0.7612(2) 0.4412(2) 0.74108(19) 0.0227(6) Uani 1 1 d .
C16 C 0.8410(2) 0.5190(2) 0.8197(2) 0.0260(7) Uani 1 1 d .
C15 C 0.6884(3) 0.3581(2) 0.7529(2) 0.0256(7) Uani 1 1 d .
H15 H 0.6968 0.3462 0.8092 0.031 Uiso 1 1 calc R
C14 C 0.5209(3) 0.2045(2) 0.6951(3) 0.0454(9) Uani 1 1 d .
H14A H 0.4484 0.2047 0.6758 0.068 Uiso 1 1 calc R
H14C H 0.5359 0.2055 0.7575 0.068 Uiso 1 1 calc R
H14B H 0.5260 0.1472 0.6606 0.068 Uiso 1 1 calc R
O7 O 0.87496(17) 0.49607(16) 0.89070(13) 0.0293(5) Uani 1 1 d .
O8 O 0.8712(2) 0.60440(16) 0.81597(16) 0.0402(6) Uani 1 1 d .
H3WB H -0.115(2) -0.558(2) 0.260(2) 0.060 Uiso 1 1 d D
H3WA H -0.046(3) -0.567(2) 0.204(2) 0.060 Uiso 1 1 d D
H1WA H 0.342(2) 0.418(3) 0.457(2) 0.060 Uiso 1 1 d D
H1WB H 0.419(3) 0.403(3) 0.5131(13) 0.060 Uiso 1 1 d D
H2WA H 0.1698(17) 0.263(2) 0.302(3) 0.060 Uiso 1 1 d D
H2WB H 0.211(2) 0.334(3) 0.261(2) 0.060 Uiso 1 1 d D
H4 H 0.027(3) -0.411(2) 0.109(2) 0.015(10) Uiso 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'
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'
Zn Zn 0.2839 1.4301 '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
O5 Tb1 O19 149.51(8) . 2
O5 Tb1 O9 97.75(9) . .
O19 Tb1 O9 85.27(8) 2 .
O5 Tb1 O2 80.66(8) . .
O19 Tb1 O2 82.93(8) 2 .
O9 Tb1 O2 152.45(9) . .
O5 Tb1 O23 90.73(8) . 2
O19 Tb1 O23 108.37(8) 2 2
O9 Tb1 O23 135.48(8) . 2
O2 Tb1 O23 72.03(9) . 2
O5 Tb1 O16 74.45(8) . 2_656
O19 Tb1 O16 76.52(7) 2 2_656
O9 Tb1 O16 78.33(9) . 2_656
O2 Tb1 O16 74.74(9) . 2_656
O23 Tb1 O16 145.38(9) 2 2_656
O5 Tb1 O2W 140.24(9) . .
O19 Tb1 O2W 70.04(8) 2 .
O9 Tb1 O2W 76.27(9) . .
O2 Tb1 O2W 122.03(9) . .
O23 Tb1 O2W 69.79(8) 2 .
O16 Tb1 O2W 139.18(8) 2_656 .
O5 Tb1 O1W 70.16(8) . .
O19 Tb1 O1W 137.61(8) 2 .
O9 Tb1 O1W 69.90(8) . .
O2 Tb1 O1W 132.96(8) . .
O23 Tb1 O1W 72.30(8) 2 .
O16 Tb1 O1W 127.72(8) 2_656 .
O2W Tb1 O1W 70.95(9) . .
O18 Zn4 O7 140.53(8) . 1_444
O18 Zn4 O25 105.97(9) . .
O7 Zn4 O25 111.81(9) 1_444 .
O18 Zn4 O3 91.86(9) . 2_655
O7 Zn4 O3 98.15(8) 1_444 2_655
O25 Zn4 O3 91.39(9) . 2_655
O18 Zn4 O22 85.05(8) . .
O7 Zn4 O22 87.36(8) 1_444 .
O25 Zn4 O22 84.71(9) . .
O3 Zn4 O22 174.15(8) 2_655 .
O4 Zn3 O17 111.83(9) 2_655 .
O4 Zn3 O14 126.13(9) 2_655 .
O17 Zn3 O14 111.98(9) . .
O4 Zn3 O25 96.61(9) 2_655 .
O17 Zn3 O25 110.96(9) . .
O14 Zn3 O25 95.61(9) . .
O10 Zn2 O20 118.33(11) . 2
O10 Zn2 O15 110.46(11) . 2_656
O20 Zn2 O15 124.34(10) 2 2_656
O10 Zn2 O13 96.09(10) . .
O20 Zn2 O13 98.64(9) 2 .
O15 Zn2 O13 101.30(10) 2_656 .
O24 Zn1 O1 114.56(10) 2 .
O24 Zn1 O6 111.71(10) 2 .
O1 Zn1 O6 119.67(10) . .
O24 Zn1 O11 99.36(10) 2 2_666
O1 Zn1 O11 106.24(9) . 2_666
O6 Zn1 O11 102.07(9) . 2_666
O21 Zn5 O12 105.94(10) . 2_556
O21 Zn5 O25 114.64(9) . .
O12 Zn5 O25 106.11(9) 2_556 .
O21 Zn5 O3W 117.62(11) . .
O12 Zn5 O3W 108.25(12) 2_556 .
O25 Zn5 O3W 103.66(11) . .
C37 O17 Zn3 117.09(19) . .
C10 O6 Zn1 109.65(18) . .
Zn5 O25 Zn3 114.82(11) . .
Zn5 O25 Zn4 116.04(11) . .
Zn3 O25 Zn4 97.61(9) . .
C37 O18 Zn4 133.71(19) . .
C1 O1 Zn1 125.8(2) . .
C46 O21 Zn5 111.81(19) . .
C28 O13 Zn2 141.9(2) . .
C28 O14 Zn3 106.86(19) . .
C46 O22 Zn4 129.62(19) . .
O13 C28 O14 119.8(3) . .
O13 C28 C29 122.6(3) . .
O14 C28 C29 117.4(3) . .
C45 C38 C39 119.4(3) . .
C45 C38 C37 121.6(2) . .
C39 C38 C37 118.9(3) . .
C38 C45 C43 121.3(3) . .
C1 O2 Tb1 154.3(2) . .
C6 C4 C3 117.8(3) . .
C6 C4 C5 121.1(3) . .
C3 C4 C5 121.1(3) . .
C47 C54 C52 119.6(3) . .
C3 C2 C9 119.5(3) . .
C3 C2 C1 121.5(3) . .
C9 C2 C1 118.9(3) . .
C19 O10 Zn2 128.9(2) . .
C2 C3 C4 121.3(3) . .
O18 C37 O17 124.8(3) . .
O18 C37 C38 116.8(2) . .
O17 C37 C38 118.4(3) . .
C31 C30 C29 121.5(3) . .
C7 C6 C4 121.6(3) . .
C40 C39 C38 120.0(3) . .
C49 C48 C47 121.1(3) . .
O2 C1 O1 124.8(3) . .
O2 C1 C2 118.1(3) . .
O1 C1 C2 117.1(3) . .
C42 C43 C45 118.4(3) . .
C42 C43 C44 120.8(3) . .
C45 C43 C44 120.8(3) . .
O22 C46 O21 123.7(3) . .
O22 C46 C47 118.6(3) . .
O21 C46 C47 117.7(3) . .
C49 C51 C52 121.7(3) . .
C30 C29 C36 119.5(3) . .
C30 C29 C28 119.1(3) . .
C36 C29 C28 121.2(3) . .
C54 C47 C48 120.0(3) . .
C54 C47 C46 118.8(3) . .
C48 C47 C46 121.2(3) . .
C7 C9 C2 120.3(3) . .
C51 C49 C48 118.0(3) . .
C51 C49 C50 120.3(3) . .
C48 C49 C50 121.6(3) . .
C51 C52 C54 119.4(3) . .
C51 C52 C53 120.8(3) . .
C54 C52 C53 119.7(3) . .
C35 C36 C29 119.4(3) . .
C10 O5 Tb1 171.1(2) . .
C19 O9 Tb1 149.9(2) . .
C39 C40 C42 119.6(3) . .
C39 C40 C41 119.3(3) . .
C42 C40 C41 121.0(3) . .
C6 C7 C9 119.5(3) . .
C6 C7 C8 121.3(3) . .
C9 C7 C8 119.2(3) . .
C43 C42 C40 121.2(3) . .
O5 C10 O6 121.8(3) . .
O5 C10 C11 120.0(3) . .
O6 C10 C11 118.2(3) . .
O16 C34 O15 122.0(3) . .
O16 C34 C35 120.0(3) . .
O15 C34 C35 118.0(3) . .
C36 C35 C33 120.4(3) . .
C36 C35 C34 119.6(3) . .
C33 C35 C34 119.8(3) . .
C18 C11 C12 119.7(3) . .
C18 C11 C10 119.8(3) . .
C12 C11 C10 120.5(3) . .
C17 C18 C11 119.8(3) . .
C11 C12 C13 121.4(3) . .
O9 C19 O10 125.1(3) . .
O9 C19 C20 118.9(3) . .
O10 C19 C20 116.0(3) . .
C35 C33 C31 120.9(3) . .
C30 C31 C33 118.0(3) . .
C30 C31 C32 120.8(3) . .
C33 C31 C32 121.2(3) . .
O3 C8 O4 126.5(3) . .
O3 C8 C7 118.6(2) . .
O4 C8 C7 114.9(3) . .
C8 O3 Zn4 125.18(18) . 2_655
C8 O4 Zn3 130.24(19) . 2_655
O19 C41 O20 124.4(3) . .
O19 C41 C40 118.3(2) . .
O20 C41 C40 117.3(2) . .
C41 O20 Zn2 122.03(18) . 2
C41 O19 Tb1 152.19(19) . 2
C34 O16 Tb1 154.2(2) . 2_656
O23 C53 O24 123.0(3) . .
O23 C53 C52 119.2(3) . .
O24 C53 C52 117.8(3) . .
C53 O24 Zn1 122.5(2) . 2
C53 O23 Tb1 136.0(2) . 2
C21 C20 C27 119.4(3) . .
C21 C20 C19 119.4(3) . .
C27 C20 C19 121.1(3) . .
C20 C27 C26 119.8(3) . .
C20 C21 C22 121.9(3) . .
C24 C26 C27 120.1(3) . .
C24 C26 C25 119.3(3) . .
C27 C26 C25 120.6(3) . .
C21 C22 C24 118.0(3) . .
C21 C22 C23 120.8(3) . .
C24 C22 C23 121.2(3) . .
O12 C25 O11 124.7(3) . .
O12 C25 C26 115.6(3) . .
O11 C25 C26 119.7(3) . .
C26 C24 C22 120.8(3) . .
C25 O12 Zn5 128.4(2) . 2_556
C25 O11 Zn1 133.4(2) . 2_666
C34 O15 Zn2 105.05(19) . 2_656
C15 C13 C12 117.8(3) . .
C15 C13 C14 121.4(3) . .
C12 C13 C14 120.8(3) . .
C18 C17 C15 119.9(3) . .
C18 C17 C16 119.1(3) . .
C15 C17 C16 120.9(3) . .
O8 C16 O7 121.2(3) . .
O8 C16 C17 119.9(3) . .
O7 C16 C17 118.8(3) . .
C17 C15 C13 121.2(3) . .
C16 O7 Zn4 102.22(19) . 1_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.295(2) .
Tb1 O19 2.3077(19) 2
Tb1 O9 2.319(2) .
Tb1 O2 2.329(2) .
Tb1 O23 2.335(2) 2
Tb1 O16 2.391(2) 2_656
Tb1 O2W 2.508(2) .
Tb1 O1W 2.534(2) .
Zn4 O18 1.9780(19) .
Zn4 O7 2.026(2) 1_444
Zn4 O25 2.040(2) .
Zn4 O3 2.086(2) 2_655
Zn4 O22 2.147(2) .
Zn3 O4 1.946(2) 2_655
Zn3 O17 1.954(2) .
Zn3 O14 1.974(2) .
Zn3 O25 2.031(2) .
Zn2 O10 1.930(2) .
Zn2 O20 1.935(2) 2
Zn2 O15 1.974(2) 2_656
Zn2 O13 1.984(2) .
Zn1 O24 1.943(2) 2
Zn1 O1 1.945(2) .
Zn1 O6 1.955(2) .
Zn1 O11 1.980(2) 2_666
Zn5 O21 1.935(2) .
Zn5 O12 1.956(2) 2_556
Zn5 O25 1.965(2) .
Zn5 O3W 2.022(3) .
O17 C37 1.269(3) .
O6 C10 1.272(4) .
O18 C37 1.250(3) .
O1 C1 1.274(4) .
O21 C46 1.263(4) .
O13 C28 1.255(4) .
O14 C28 1.259(4) .
O22 C46 1.252(4) .
C28 C29 1.491(4) .
C38 C45 1.385(4) .
C38 C39 1.390(4) .
C38 C37 1.497(4) .
C45 C43 1.391(4) .
O2 C1 1.241(4) .
C4 C6 1.393(4) .
C4 C3 1.394(4) .
C4 C5 1.506(4) .
C54 C47 1.383(4) .
C54 C52 1.391(4) .
C2 C3 1.386(4) .
C2 C9 1.387(4) .
C2 C1 1.502(4) .
O10 C19 1.263(4) .
C30 C31 1.385(5) .
C30 C29 1.387(4) .
C6 C7 1.382(4) .
C39 C40 1.386(4) .
C48 C49 1.387(4) .
C48 C47 1.393(4) .
C43 C42 1.384(4) .
C43 C44 1.510(4) .
C46 C47 1.492(4) .
C51 C49 1.387(4) .
C51 C52 1.389(4) .
C29 C36 1.389(4) .
C9 C7 1.385(4) .
C49 C50 1.505(4) .
C52 C53 1.486(4) .
C36 C35 1.380(4) .
O5 C10 1.245(3) .
O9 C19 1.239(4) .
C40 C42 1.389(4) .
C40 C41 1.496(4) .
C7 C8 1.503(4) .
C10 C11 1.490(4) .
C34 O16 1.246(4) .
C34 O15 1.257(4) .
C34 C35 1.502(4) .
C35 C33 1.381(4) .
C11 C18 1.387(4) .
C11 C12 1.387(4) .
C18 C17 1.386(4) .
C12 C13 1.394(4) .
C19 C20 1.495(4) .
C33 C31 1.392(5) .
C31 C32 1.511(5) .
C8 O3 1.254(3) .
C8 O4 1.268(3) .
O3 Zn4 2.086(2) 2_655
O4 Zn3 1.946(2) 2_655
C41 O19 1.255(3) .
C41 O20 1.263(3) .
O20 Zn2 1.935(2) 2
O19 Tb1 2.3077(19) 2
O16 Tb1 2.391(2) 2_656
C53 O23 1.245(4) .
C53 O24 1.284(4) .
O24 Zn1 1.943(2) 2
O23 Tb1 2.335(2) 2
C20 C21 1.380(4) .
C20 C27 1.384(4) .
C27 C26 1.387(4) .
C21 C22 1.387(5) .
C26 C24 1.385(4) .
C26 C25 1.506(4) .
C22 C24 1.391(5) .
C22 C23 1.511(5) .
C25 O12 1.249(4) .
C25 O11 1.263(4) .
O12 Zn5 1.956(2) 2_556
O11 Zn1 1.980(2) 2_666
O15 Zn2 1.974(2) 2_656
C13 C15 1.394(4) .
C13 C14 1.501(4) .
C17 C15 1.387(4) .
C17 C16 1.493(4) .
C16 O8 1.239(4) .
C16 O7 1.278(4) .
O7 Zn4 2.026(2) 1_666
