#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208946.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_7208946
loop_
_publ_author_name
'Peng, Guo'
'Ma, Li'
'Liang, Li'
'Ma, Yingzhao'
'Yang, Chengfeng'
'Deng, Hong'
_publ_section_title
;
 3d--4f Heterometallic coordination polymers constructed by tetranuclear
 lanthanide-based cluster as secondary building unit
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              922
_journal_paper_doi               10.1039/c2ce26277k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         ' C40 H36 N6 O36 S2 Tb4 Zn, 5H2O'
_chemical_formula_sum            'C40 H46 N6 O41 S2 Tb4 Zn'
_chemical_formula_weight         2032.00
_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                105.947(2)
_cell_angle_beta                 98.136(2)
_cell_angle_gamma                115.5680(10)
_cell_formula_units_Z            1
_cell_length_a                   10.9441(13)
_cell_length_b                   12.4765(15)
_cell_length_c                   12.7277(16)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.95
_cell_volume                     1438.0(3)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7148
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_T_max  0.5482
_exptl_absorpt_correction_T_min  0.3940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5052
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0232
_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)+(0.0256P)²+3.8587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                4289
_reflns_number_total             5052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26277k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208946
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
C1 C -0.7035(5) -0.3140(5) 0.1575(5) 0.0320(12) Uani 1 1 d . . .
C2 C -0.5725(5) -0.2062(4) 0.2536(4) 0.0233(10) Uani 1 1 d . . .
C3 C -0.5548(6) -0.1912(5) 0.3669(4) 0.0319(12) Uani 1 1 d . . .
H3 H -0.6253 -0.2482 0.3880 0.038 Uiso 1 1 calc R . .
C4 C -0.4311(6) -0.0906(5) 0.4491(4) 0.0326(12) Uani 1 1 d . . .
H4 H -0.4165 -0.0798 0.5259 0.039 Uiso 1 1 calc R . .
C5 C -0.3293(5) -0.0062(5) 0.4144(4) 0.0275(11) Uani 1 1 d . . .
H5 H -0.2460 0.0636 0.4677 0.033 Uiso 1 1 calc R . .
C6 C -0.3547(5) -0.0281(4) 0.2990(4) 0.0200(10) Uani 1 1 d . . .
C7 C -0.2512(5) 0.0505(4) 0.2488(4) 0.0188(10) Uani 1 1 d . . .
C8 C -0.2596(5) 0.3380(5) 0.1873(4) 0.0232(10) Uani 1 1 d . . .
C9 C -0.1261(5) 0.4378(4) 0.2817(4) 0.0214(10) Uani 1 1 d . . .
C10 C -0.1085(5) 0.5524(5) 0.3497(4) 0.0295(12) Uani 1 1 d . . .
H10 H -0.1806 0.5725 0.3385 0.035 Uiso 1 1 calc R . .
C11 C 0.0189(5) 0.6382(5) 0.4356(4) 0.0298(12) Uani 1 1 d . . .
H11 H 0.0341 0.7171 0.4831 0.036 Uiso 1 1 calc R . .
C12 C 0.1224(5) 0.6042(5) 0.4493(4) 0.0262(11) Uani 1 1 d . . .
H12 H 0.2085 0.6593 0.5068 0.031 Uiso 1 1 calc R . .
C13 C 0.0957(5) 0.4859(4) 0.3754(4) 0.0200(10) Uani 1 1 d . . .
C14 C 0.1982(5) 0.4367(5) 0.3833(4) 0.0225(10) Uani 1 1 d . . .
C15 C 0.6794(5) 0.6841(5) 0.4009(4) 0.0282(11) Uani 1 1 d . . .
H15 H 0.7351 0.7283 0.4771 0.034 Uiso 1 1 calc R . .
C16 C 0.7254(6) 0.7330(5) 0.3214(5) 0.0323(12) Uani 1 1 d . . .
H16 H 0.8121 0.8077 0.3435 0.039 Uiso 1 1 calc R . .
C17 C 0.6425(6) 0.6711(5) 0.2081(5) 0.0305(12) Uani 1 1 d . A .
C18 C 0.5143(6) 0.5614(5) 0.1799(5) 0.0343(12) Uani 1 1 d . . .
H18 H 0.4542 0.5190 0.1051 0.041 Uiso 1 1 calc R . .
C19 C 0.4759(6) 0.5150(5) 0.2648(5) 0.0341(12) Uani 1 1 d . . .
H19 H 0.3906 0.4395 0.2447 0.041 Uiso 1 1 calc R . .
C20 C 0.6903(6) 0.7245(6) 0.1198(5) 0.0378(13) Uani 1 1 d . . .
N1 N -0.4745(4) -0.1261(4) 0.2194(3) 0.0206(8) Uani 1 1 d . . .
N2 N -0.0262(4) 0.4039(4) 0.2928(3) 0.0200(8) Uani 1 1 d . . .
N3 N 0.5568(4) 0.5747(4) 0.3735(3) 0.0258(9) Uani 1 1 d . . .
O1 O -0.7948(4) -0.3977(4) 0.1795(3) 0.0513(12) Uani 1 1 d . . .
O2 O -0.7059(4) -0.3072(4) 0.0584(3) 0.0376(9) Uani 1 1 d . . .
O3 O -0.2809(3) 0.0085(3) 0.1394(3) 0.0202(7) Uani 1 1 d . . .
O4 O -0.1387(3) 0.1501(3) 0.3103(3) 0.0301(8) Uani 1 1 d . . .
O5 O -0.2636(3) 0.2345(3) 0.1309(3) 0.0202(7) Uani 1 1 d . . .
O6 O -0.3600(4) 0.3580(3) 0.1650(3) 0.0350(9) Uani 1 1 d . . .
O7 O 0.1611(3) 0.3292(3) 0.3076(3) 0.0290(8) Uani 1 1 d . . .
O8 O 0.3122(3) 0.5051(3) 0.4633(3) 0.0296(8) Uani 1 1 d . . .
O9 O -0.1777(3) 0.0823(3) -0.0497(3) 0.0292(8) Uani 1 1 d . . .
O10 O -0.4301(3) 0.0024(3) -0.0764(3) 0.0219(7) Uani 1 1 d . . .
O11 O -0.3453(4) -0.1429(3) -0.1116(3) 0.0291(8) Uani 1 1 d . . .
O12 O -0.3399(4) -0.0301(4) -0.2396(3) 0.0362(9) Uani 1 1 d . . .
O13 O 0.5982(4) 0.7183(3) 0.0442(3) 0.0320(8) Uani 1 1 d . . .
O14 O 0.8239(8) 0.7817(14) 0.1340(9) 0.061(4) Uani 0.84(3) 1 d P A 1
O14' O 0.778(3) 0.699(4) 0.089(3) 0.026(9) Uani 0.16(3) 1 d PU A 2
O1W O 0.0031(4) 0.0437(4) 0.1699(4) 0.0537(12) Uani 1 1 d . . .
H1A H 0.0051 -0.0207 0.1277 0.081 Uiso 1 1 d R . .
H1B H -0.0293 0.0704 0.1246 0.081 Uiso 1 1 d R . .
O2W O 0.1339(4) 0.2164(5) 0.0704(3) 0.0491(11) Uani 1 1 d . . .
H2A H 0.1904 0.1897 0.0876 0.074 Uiso 1 1 d R . .
H2B H 0.1438 0.2280 0.0089 0.074 Uiso 1 1 d R . .
O3W O -0.0070(4) 0.3598(3) 0.0612(3) 0.0339(9) Uani 1 1 d . . .
H3A H 0.0298 0.4325 0.1154 0.051 Uiso 1 1 d R . .
H3B H -0.0955 0.3325 0.0369 0.051 Uiso 1 1 d R . .
O4W O 0.3967(4) 0.3043(4) 0.3741(3) 0.0389(9) Uani 1 1 d . . .
H4A H 0.4145 0.2521 0.3298 0.058 Uiso 1 1 d R . .
H4B H 0.3139 0.2864 0.3392 0.058 Uiso 1 1 d R . .
O5W O 0.8820(8) 0.1422(8) 0.6966(6) 0.137(3) Uani 1 1 d . . .
H5A H 0.8419 0.1095 0.7414 0.206 Uiso 1 1 d R . .
H5B H 0.9514 0.2152 0.7405 0.206 Uiso 1 1 d R . .
O6W O 0.9493(7) 0.9648(7) 0.5874(6) 0.132(3) Uani 1 1 d . . .
H6A H 0.9702 0.9191 0.6164 0.198 Uiso 1 1 d R . .
H6B H 0.8962 0.9827 0.6226 0.198 Uiso 1 1 d R . .
O7W O 0.069(3) 0.400(3) 0.875(2) 0.237(13) Uani 0.50 1 d P . .
H7A H 0.0284 0.3980 0.9272 0.355 Uiso 0.50 1 d PR . .
H7B H 0.1504 0.4093 0.9023 0.355 Uiso 0.50 1 d PR . .
S1 S -0.32084(12) -0.02109(11) -0.12239(9) 0.0203(2) Uani 1 1 d . . .
Tb1 Tb -0.50939(2) -0.16718(2) 0.011242(17) 0.01751(7) Uani 1 1 d . . .
Tb2 Tb -0.05683(2) 0.20404(2) 0.149408(17) 0.01744(7) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.5000 0.5000 0.02287(17) Uani 1 2 d S . .
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'
Zn Zn 0.2839 1.4301 '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'
S S 0.1246 0.1234 '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
O1 C1 O2 126.5(5) . .
O1 C1 C2 119.1(5) . .
O2 C1 C2 114.5(4) . .
N1 C2 C3 122.3(4) . .
N1 C2 C1 114.4(4) . .
C3 C2 C1 123.3(4) . .
C2 C3 C4 119.5(5) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C3 C4 C5 118.6(5) . .
C3 C4 H4 120.7 . .
C5 C4 H4 120.7 . .
C6 C5 C4 118.5(5) . .
C6 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
N1 C6 C5 122.8(4) . .
N1 C6 C7 112.9(4) . .
C5 C6 C7 124.3(4) . .
O4 C7 O3 121.0(4) . .
O4 C7 C6 121.7(4) . .
O3 C7 C6 117.2(4) . .
O6 C8 O5 122.3(4) . .
O6 C8 C9 120.5(4) . .
O5 C8 C9 117.2(4) . .
O6 C8 Tb1 60.1(2) . 2_455
O5 C8 Tb1 62.7(2) . 2_455
C9 C8 Tb1 171.6(3) . 2_455
N2 C9 C10 123.5(4) . .
N2 C9 C8 113.4(4) . .
C10 C9 C8 123.1(4) . .
C9 C10 C11 118.7(5) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C12 C11 C10 118.7(5) . .
C12 C11 H11 120.7 . .
C10 C11 H11 120.7 . .
C11 C12 C13 118.7(4) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
N2 C13 C12 122.6(4) . .
N2 C13 C14 113.5(4) . .
C12 C13 C14 123.8(4) . .
O8 C14 O7 126.1(5) . .
O8 C14 C13 117.4(4) . .
O7 C14 C13 116.5(4) . .
N3 C15 C16 122.8(5) . .
N3 C15 H15 118.6 . .
C16 C15 H15 118.6 . .
C15 C16 C17 119.7(5) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C18 C17 C16 118.0(5) . .
C18 C17 C20 121.5(5) . .
C16 C17 C20 120.5(5) . .
C17 C18 C19 119.2(5) . .
C17 C18 H18 120.4 . .
C19 C18 H18 120.4 . .
N3 C19 C18 122.4(5) . .
N3 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
O14' C20 O13 116.7(14) . .
O13 C20 O14 125.4(5) . .
O14' C20 C17 112.3(13) . .
O13 C20 C17 117.7(5) . .
O14 C20 C17 116.7(5) . .
C2 N1 C6 118.4(4) . .
C2 N1 Tb1 120.2(3) . .
C6 N1 Tb1 121.3(3) . .
C13 N2 C9 117.8(4) . .
C13 N2 Tb2 120.9(3) . .
C9 N2 Tb2 121.0(3) . .
C19 N3 C15 117.8(4) . .
C19 N3 Zn1 121.9(3) . .
C15 N3 Zn1 120.2(3) . .
C1 O2 Tb1 125.6(3) . .
C7 O3 Tb1 123.6(3) . .
C7 O3 Tb2 91.5(2) . .
Tb1 O3 Tb2 142.99(13) . .
C7 O4 Tb2 95.8(3) . .
C8 O5 Tb2 123.6(3) . .
C8 O5 Tb1 90.4(3) . 2_455
Tb2 O5 Tb1 141.71(13) . 2_455
C8 O6 Tb1 93.8(3) . 2_455
C14 O7 Tb2 124.9(3) . .
C14 O8 Zn1 133.7(3) . .
S1 O9 Tb2 137.7(2) . .
S1 O10 Tb1 141.50(19) . 2_455
S1 O10 Tb1 99.02(16) . .
Tb1 O10 Tb1 115.50(12) 2_455 .
S1 O11 Tb1 100.85(17) . .
C20 O13 Tb1 140.5(4) . 1_665
Tb2 O1W H1A 138.6 . .
H1A O1W H1B 105.7 . .
Tb2 O2W H2A 126.0 . .
Tb2 O2W H2B 126.7 . .
H2A O2W H2B 105.3 . .
Tb2 O3W H3A 106.4 . .
Tb2 O3W H3B 89.4 . .
H3A O3W H3B 107.7 . .
Zn1 O4W H4A 141.6 . .
Zn1 O4W H4B 107.1 . .
H4A O4W H4B 105.3 . .
H5A O5W H5B 105.0 . .
H6A O6W H6B 105.9 . .
H7A O7W H7B 107.7 . .
O12 S1 O9 110.5(2) . .
O12 S1 O11 112.1(2) . .
O9 S1 O11 109.8(2) . .
O12 S1 O10 111.2(2) . .
O9 S1 O10 109.56(19) . .
O11 S1 O10 103.50(19) . .
O13 Tb1 O2 87.49(14) 1_445 .
O13 Tb1 O10 151.65(11) 1_445 2_455
O2 Tb1 O10 88.90(12) . 2_455
O13 Tb1 O3 80.74(12) 1_445 .
O2 Tb1 O3 128.39(11) . .
O10 Tb1 O3 79.59(10) 2_455 .
O13 Tb1 O6 80.14(12) 1_445 2_455
O2 Tb1 O6 76.61(13) . 2_455
O10 Tb1 O6 126.15(11) 2_455 2_455
O3 Tb1 O6 147.50(11) . 2_455
O13 Tb1 N1 76.62(12) 1_445 .
O2 Tb1 N1 64.23(12) . .
O10 Tb1 N1 76.51(12) 2_455 .
O3 Tb1 N1 64.16(11) . .
O6 Tb1 N1 134.80(13) 2_455 .
O13 Tb1 O5 130.99(11) 1_445 2_455
O2 Tb1 O5 70.43(11) . 2_455
O10 Tb1 O5 73.34(10) 2_455 2_455
O3 Tb1 O5 146.87(10) . 2_455
O6 Tb1 O5 52.86(10) 2_455 2_455
N1 Tb1 O5 125.15(11) . 2_455
O13 Tb1 O11 75.09(12) 1_445 .
O2 Tb1 O11 148.13(12) . .
O10 Tb1 O11 118.86(11) 2_455 .
O3 Tb1 O11 75.55(11) . .
O6 Tb1 O11 74.27(12) 2_455 .
N1 Tb1 O11 133.62(12) . .
O5 Tb1 O11 101.10(11) 2_455 .
O13 Tb1 O10 127.65(11) 1_445 .
O2 Tb1 O10 143.78(12) . .
O10 Tb1 O10 64.50(12) 2_455 .
O3 Tb1 O10 72.98(10) . .
O6 Tb1 O10 98.84(12) 2_455 .
N1 Tb1 O10 126.02(11) . .
O5 Tb1 O10 78.27(10) 2_455 .
O11 Tb1 O10 55.05(10) . .
O13 Tb1 C8 104.80(14) 1_445 2_455
O2 Tb1 C8 69.62(13) . 2_455
O10 Tb1 C8 100.22(12) 2_455 2_455
O3 Tb1 C8 161.81(12) . 2_455
O6 Tb1 C8 26.12(12) 2_455 2_455
N1 Tb1 C8 133.75(13) . 2_455
O5 Tb1 C8 26.89(12) 2_455 2_455
O11 Tb1 C8 88.99(12) . 2_455
O10 Tb1 C8 90.40(12) . 2_455
O9 Tb2 O2W 77.33(13) . .
O9 Tb2 O3W 74.73(12) . .
O2W Tb2 O3W 72.15(14) . .
O9 Tb2 O1W 92.03(15) . .
O2W Tb2 O1W 69.86(15) . .
O3W Tb2 O1W 141.66(14) . .
O9 Tb2 O7 150.19(11) . .
O2W Tb2 O7 72.87(13) . .
O3W Tb2 O7 96.51(12) . .
O1W Tb2 O7 77.20(14) . .
O9 Tb2 O5 79.53(11) . .
O2W Tb2 O5 144.03(12) . .
O3W Tb2 O5 75.42(12) . .
O1W Tb2 O5 138.33(12) . .
O7 Tb2 O5 126.57(11) . .
O9 Tb2 O4 126.20(11) . .
O2W Tb2 O4 136.85(13) . .
O3W Tb2 O4 142.99(12) . .
O1W Tb2 O4 73.39(14) . .
O7 Tb2 O4 77.68(11) . .
O5 Tb2 O4 79.11(11) . .
O9 Tb2 N2 135.47(12) . .
O2W Tb2 N2 118.77(14) . .
O3W Tb2 N2 72.45(12) . .
O1W Tb2 N2 132.08(15) . .
O7 Tb2 N2 63.55(11) . .
O5 Tb2 N2 63.72(11) . .
O4 Tb2 N2 72.34(12) . .
O9 Tb2 O3 74.65(10) . .
O2W Tb2 O3 130.29(13) . .
O3W Tb2 O3 135.14(11) . .
O1W Tb2 O3 71.01(12) . .
O7 Tb2 O3 125.51(11) . .
O5 Tb2 O3 67.39(10) . .
O4 Tb2 O3 51.56(10) . .
N2 Tb2 O3 110.03(11) . .
O9 Tb2 H1B 77.2 . .
O2W Tb2 H1B 64.2 . .
O3W Tb2 H1B 132.0 . .
O1W Tb2 H1B 15.1 . .
O7 Tb2 H1B 89.1 . .
O5 Tb2 H1B 135.5 . .
O4 Tb2 H1B 84.8 . .
N2 Tb2 H1B 147.1 . .
O3 Tb2 H1B 70.1 . .
O9 Tb2 H3B 65.7 . .
O2W Tb2 H3B 87.6 . .
O3W Tb2 H3B 19.5 . .
O1W Tb2 H3B 151.7 . .
O7 Tb2 H3B 113.1 . .
O5 Tb2 H3B 57.7 . .
O4 Tb2 H3B 133.5 . .
N2 Tb2 H3B 73.4 . .
O3 Tb2 H3B 115.9 . .
H1B Tb2 H3B 137.7 . .
O8 Zn1 O8 180.000(1) . 2_666
O8 Zn1 N3 89.17(15) . .
O8 Zn1 N3 90.83(15) 2_666 .
O8 Zn1 N3 90.83(15) . 2_666
O8 Zn1 N3 89.17(15) 2_666 2_666
N3 Zn1 N3 180.0(2) . 2_666
O8 Zn1 O4W 89.45(14) . 2_666
O8 Zn1 O4W 90.55(14) 2_666 2_666
N3 Zn1 O4W 89.06(15) . 2_666
N3 Zn1 O4W 90.94(15) 2_666 2_666
O8 Zn1 O4W 90.55(14) . .
O8 Zn1 O4W 89.45(14) 2_666 .
N3 Zn1 O4W 90.94(15) . .
N3 Zn1 O4W 89.06(15) 2_666 .
O4W Zn1 O4W 180.0 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.228(6) .
C1 O2 1.284(6) .
C1 C2 1.515(7) .
C2 N1 1.336(6) .
C2 C3 1.375(7) .
C3 C4 1.383(7) .
C3 H3 0.9300 .
C4 C5 1.388(7) .
C4 H4 0.9300 .
C5 C6 1.381(7) .
C5 H5 0.9300 .
C6 N1 1.342(6) .
C6 C7 1.498(6) .
C7 O4 1.243(5) .
C7 O3 1.282(5) .
C8 O6 1.240(6) .
C8 O5 1.271(6) .
C8 C9 1.497(6) .
C9 N2 1.336(6) .
C9 C10 1.365(7) .
C10 C11 1.387(7) .
C10 H10 0.9300 .
C11 C12 1.375(7) .
C11 H11 0.9300 .
C12 C13 1.392(7) .
C12 H12 0.9300 .
C13 N2 1.329(6) .
C13 C14 1.497(7) .
C14 O8 1.252(5) .
C14 O7 1.265(6) .
C15 N3 1.346(6) .
C15 C16 1.366(7) .
C15 H15 0.9300 .
C16 C17 1.383(8) .
C16 H16 0.9300 .
C17 C18 1.378(8) .
C17 C20 1.502(7) .
C18 C19 1.394(7) .
C18 H18 0.9300 .
C19 N3 1.331(6) .
C19 H19 0.9300 .
C20 O14' 1.21(2) .
C20 O13 1.251(6) .
C20 O14 1.278(9) .
N1 Tb1 2.496(4) .
N2 Tb2 2.503(4) .
N3 Zn1 2.110(4) .
O2 Tb1 2.395(4) .
O3 Tb1 2.422(3) .
O3 Tb2 2.561(3) .
O4 Tb2 2.491(3) .
O5 Tb2 2.442(3) .
O5 Tb1 2.499(3) 2_455
O6 Tb1 2.442(3) 2_455
O7 Tb2 2.424(3) .
O8 Zn1 2.074(3) .
O9 S1 1.471(3) .
O9 Tb2 2.384(3) .
O10 S1 1.504(3) .
O10 Tb1 2.398(3) 2_455
O10 Tb1 2.542(3) .
O11 S1 1.475(4) .
O11 Tb1 2.520(3) .
O12 S1 1.443(4) .
O13 Tb1 2.290(4) 1_665
O1W Tb2 2.423(4) .
O1W H1A 0.8461 .
O1W H1B 0.8483 .
O2W Tb2 2.407(4) .
O2W H2A 0.8497 .
O2W H2B 0.8472 .
O3W Tb2 2.407(4) .
O3W H3A 0.8499 .
O3W H3B 0.8500 .
O4W Zn1 2.182(4) .
O4W H4A 0.8474 .
O4W H4B 0.8510 .
O5W H5A 0.8521 .
O5W H5B 0.8496 .
O6W H6A 0.8472 .
O6W H6B 0.8480 .
O7W H7A 0.8500 .
O7W H7B 0.8500 .
Tb1 O13 2.290(4) 1_445
Tb1 O10 2.398(3) 2_455
Tb1 O6 2.442(3) 2_455
Tb1 O5 2.499(3) 2_455
Zn1 O8 2.074(3) 2_666
Zn1 N3 2.110(4) 2_666
Zn1 O4W 2.182(4) 2_666
