#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/54/7025444.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_7025444
loop_
_publ_author_name
'Xu, Hai-Bing'
'Zhong, Ye-Teng'
'Zhang, Wei-Xiong'
'Chen, Zhong-Ning'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, structures and photophysical properties of heterotrinuclear
 Zn2Ln clusters (Ln = Nd, Eu, Tb, Er, Yb).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5676
_journal_page_last               5682
_journal_paper_doi               10.1039/c000783h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C50 H33.5 Cl F12 N4 O10 Tb Zn2'
_chemical_formula_weight         1403.42
_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                 125.291(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.716(10)
_cell_length_b                   18.480(4)
_cell_length_c                   24.147(13)
_cell_measurement_reflns_used    14073
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0219
_cell_volume                     12645(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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      298(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'RIGAKU MERCURY CCD/AFC'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43449
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.988
_exptl_absorpt_correction_T_max  0.8414
_exptl_absorpt_correction_T_min  0.7548
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5532
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.980
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         12353
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1061P)²+20.8094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                10138
_reflns_number_total             12353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000783h.txt
_cod_data_source_block           tb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C50 H33.50 Cl F12 N4 O10 Tb Zn2'
_cod_database_code               7025444
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 0.142121(5) 0.681712(9) 0.587269(7) 0.05337(5) Uani 1 1 d . . .
Zn1 Zn 0.167369(13) 0.58330(2) 0.49762(2) 0.06071(11) Uani 1 1 d . . .
Zn2 Zn 0.058899(12) 0.62718(2) 0.430668(18) 0.05392(10) Uani 1 1 d . . .
N1 N 0.21930(12) 0.5057(2) 0.5505(2) 0.0841(12) Uani 1 1 d . . .
N2 N 0.19619(9) 0.64593(19) 0.45659(15) 0.0645(8) Uani 1 1 d . . .
N3 N 0.02243(8) 0.53696(16) 0.43091(13) 0.0529(7) Uani 1 1 d . . .
N4 N 0.00400(11) 0.69751(19) 0.36811(15) 0.0647(9) Uani 1 1 d . . .
O1 O 0.20617(7) 0.62655(15) 0.59866(12) 0.0645(7) Uani 1 1 d . . .
O2 O 0.13041(8) 0.68338(12) 0.47734(12) 0.0564(6) Uani 1 1 d . . .
O3 O 0.11352(7) 0.57169(12) 0.52137(11) 0.0547(6) Uani 1 1 d . . .
O4 O 0.06222(7) 0.69582(13) 0.50399(12) 0.0555(6) Uani 1 1 d . . .
O5 O 0.06268(9) 0.58893(18) 0.35421(12) 0.0744(8) Uani 1 1 d . C .
O6 O 0.12731(10) 0.52111(17) 0.41370(15) 0.0788(9) Uani 1 1 d . C .
O7 O 0.13630(10) 0.80815(15) 0.56756(14) 0.0726(8) Uani 1 1 d . . .
O8 O 0.20661(9) 0.74074(17) 0.68433(15) 0.0817(10) Uani 1 1 d . . .
O9 O 0.11252(9) 0.72027(17) 0.65031(13) 0.0738(8) Uani 1 1 d . B .
O10 O 0.16594(9) 0.59744(16) 0.67616(13) 0.0706(8) Uani 1 1 d . B .
C101 C 0.13056(14) 0.9330(2) 0.5697(2) 0.1355(16) Uani 1 1 d DU . .
F1 F 0.1582(2) 0.9897(3) 0.5933(3) 0.1429(14) Uani 0.548(4) 1 d PDU A 1
F2 F 0.1025(3) 0.9307(4) 0.5028(3) 0.1429(14) Uani 0.548(4) 1 d PDU A 1
F3 F 0.10048(19) 0.9514(4) 0.5874(3) 0.1429(14) Uani 0.548(4) 1 d PDU A 1
F1B F 0.1343(3) 0.9893(4) 0.6048(4) 0.1429(14) Uani 0.452(4) 1 d PDU A 2
F2B F 0.1546(2) 0.9543(4) 0.5424(4) 0.1429(14) Uani 0.452(4) 1 d PDU A 2
F3B F 0.0864(2) 0.9285(5) 0.5138(4) 0.1429(14) Uani 0.452(4) 1 d PDU A 2
C15A C 0.25482(19) 0.8118(3) 0.7800(3) 0.1484(7) Uani 0.548(5) 1 d PDU A 1
F4 F 0.2669(3) 0.8810(3) 0.7979(3) 0.1473(8) Uani 0.548(5) 1 d PDU A 1
F5 F 0.29348(19) 0.7746(4) 0.7985(3) 0.1473(8) Uani 0.548(5) 1 d PDU A 1
F6 F 0.2421(2) 0.7872(4) 0.8196(3) 0.1473(8) Uani 0.548(5) 1 d PDU A 1
C15B C 0.2602(2) 0.8106(4) 0.7758(3) 0.1484(7) Uani 0.452(5) 1 d PDU A 2
F4B F 0.2676(3) 0.8707(4) 0.8118(4) 0.1473(8) Uani 0.452(5) 1 d PDU A 2
F5B F 0.2963(2) 0.8058(5) 0.7702(4) 0.1473(8) Uani 0.452(5) 1 d PDU A 2
F6B F 0.2684(3) 0.7560(4) 0.8179(3) 0.1473(8) Uani 0.452(5) 1 d PDU A 2
C16A C 0.1032(2) 0.7552(4) 0.7359(3) 0.1495(16) Uani 0.389(4) 1 d PDU B 1
F7 F 0.0853(3) 0.8175(4) 0.7018(4) 0.1497(11) Uani 0.389(4) 1 d PDU B 1
F8 F 0.0684(2) 0.7237(5) 0.7353(4) 0.1497(11) Uani 0.389(4) 1 d PDU B 1
F9 F 0.1356(3) 0.7732(6) 0.8008(3) 0.1497(11) Uani 0.389(4) 1 d PDU B 1
C16B C 0.10057(18) 0.7591(3) 0.7291(3) 0.1495(16) Uani 0.611(4) 1 d PDU B 2
F7B F 0.1112(2) 0.8279(3) 0.7242(3) 0.1497(11) Uani 0.611(4) 1 d PDU B 2
F8B F 0.05358(16) 0.7543(4) 0.6885(3) 0.1497(11) Uani 0.611(4) 1 d PDU B 2
F9B F 0.1133(2) 0.7541(4) 0.7924(2) 0.1497(11) Uani 0.611(4) 1 d PDU B 2
C11A C 0.19767(19) 0.5388(3) 0.7796(3) 0.1523(15) Uani 0.526(4) 1 d PDU B 1
F10 F 0.1821(3) 0.4734(4) 0.7507(3) 0.1568(12) Uani 0.474(4) 1 d PDU B 1
F11 F 0.24239(18) 0.5431(5) 0.8017(3) 0.1568(12) Uani 0.526(4) 1 d PDU B 1
F12 F 0.1957(2) 0.5329(5) 0.8333(3) 0.1568(12) Uani 0.526(4) 1 d PDU B 1
C11B C 0.1965(2) 0.5362(3) 0.7771(3) 0.1523(15) Uani 0.474(4) 1 d PDU B 2
F10B F 0.1648(2) 0.4838(4) 0.7631(4) 0.1568(12) Uani 0.526(4) 1 d PDU B 2
F11B F 0.2261(2) 0.5011(5) 0.7683(3) 0.1568(12) Uani 0.474(4) 1 d PDU B 2
F12B F 0.2162(3) 0.5495(5) 0.8427(3) 0.1568(12) Uani 0.474(4) 1 d PDU B 2
C1 C 0.2247(2) 0.4478(3) 0.5234(4) 0.135(3) Uani 1 1 d . . .
H1A H 0.2018 0.4362 0.4782 0.162 Uiso 1 1 calc R . .
C2 C 0.2657(3) 0.4026(4) 0.5630(5) 0.174(4) Uani 1 1 d . . .
H2A H 0.2697 0.3616 0.5446 0.209 Uiso 1 1 calc R . .
C3 C 0.2990(3) 0.4225(4) 0.6299(4) 0.159(4) Uani 1 1 d . . .
H3A H 0.3255 0.3936 0.6565 0.191 Uiso 1 1 calc R . .
C4 C 0.29434(18) 0.4836(3) 0.6585(3) 0.105(2) Uani 1 1 d . . .
C5 C 0.32640(19) 0.5050(4) 0.7264(3) 0.119(2) Uani 1 1 d . . .
H5A H 0.3538 0.4783 0.7551 0.143 Uiso 1 1 calc R . .
C6 C 0.31773(16) 0.5627(3) 0.7492(3) 0.1008(19) Uani 1 1 d . . .
H6A H 0.3393 0.5760 0.7943 0.121 Uiso 1 1 calc R . .
C7 C 0.27728(13) 0.6049(3) 0.7083(2) 0.0809(14) Uani 1 1 d . . .
H7A H 0.2728 0.6455 0.7267 0.097 Uiso 1 1 calc R . .
C8 C 0.24414(11) 0.5880(2) 0.64160(19) 0.0686(11) Uani 1 1 d . . .
C9 C 0.25248(13) 0.5242(2) 0.6158(2) 0.0788(13) Uani 1 1 d . . .
C10 C 0.22870(14) 0.6268(3) 0.4470(2) 0.0803(13) Uani 1 1 d . . .
H10A H 0.2420 0.5809 0.4605 0.096 Uiso 1 1 calc R . .
C11 C 0.24375(15) 0.6727(3) 0.4174(3) 0.0930(16) Uani 1 1 d . . .
H11A H 0.2670 0.6578 0.4120 0.112 Uiso 1 1 calc R . .
C12 C 0.22446(14) 0.7388(3) 0.3967(2) 0.0896(14) Uani 1 1 d . . .
H12A H 0.2342 0.7694 0.3765 0.107 Uiso 1 1 calc R . .
C13 C 0.18951(12) 0.7625(2) 0.40531(18) 0.0674(10) Uani 1 1 d . . .
C14 C 0.16717(15) 0.8306(2) 0.3842(2) 0.0780(13) Uani 1 1 d . . .
H14A H 0.1749 0.8633 0.3628 0.094 Uiso 1 1 calc R . .
C15 C 0.13437(15) 0.8481(2) 0.3954(2) 0.0771(13) Uani 1 1 d . . .
H15A H 0.1204 0.8936 0.3823 0.092 Uiso 1 1 calc R . .
C16 C 0.12037(13) 0.7991(2) 0.42673(19) 0.0675(11) Uani 1 1 d . . .
H16A H 0.0974 0.8124 0.4333 0.081 Uiso 1 1 calc R . .
C17 C 0.14129(11) 0.73227(19) 0.44689(16) 0.0564(9) Uani 1 1 d . . .
C18 C 0.17610(11) 0.7127(2) 0.43570(16) 0.0587(9) Uani 1 1 d . . .
C19 C -0.02228(11) 0.5213(2) 0.38707(17) 0.0628(10) Uani 1 1 d . . .
H19A H -0.0417 0.5555 0.3541 0.075 Uiso 1 1 calc R . .
C20 C -0.04233(12) 0.4556(3) 0.3874(2) 0.0747(12) Uani 1 1 d U . .
H20A H -0.0743 0.4468 0.3553 0.090 Uiso 1 1 calc R . .
C21 C -0.01501(12) 0.4057(2) 0.43423(19) 0.0709(11) Uani 1 1 d U . .
H21A H -0.0280 0.3617 0.4342 0.085 Uiso 1 1 calc R . .
C22 C 0.03365(11) 0.4195(2) 0.48394(18) 0.0601(9) Uani 1 1 d . . .
C23 C 0.06472(14) 0.3720(2) 0.5369(2) 0.0739(12) Uani 1 1 d . . .
H23A H 0.0539 0.3277 0.5410 0.089 Uiso 1 1 calc R . .
C24 C 0.11006(15) 0.3909(2) 0.5814(2) 0.0796(13) Uani 1 1 d . . .
H24A H 0.1305 0.3585 0.6156 0.096 Uiso 1 1 calc R . .
C25 C 0.12773(13) 0.4577(2) 0.5780(2) 0.0731(13) Uani 1 1 d . . .
H25A H 0.1592 0.4693 0.6103 0.088 Uiso 1 1 calc R . .
C26 C 0.09888(10) 0.50600(18) 0.52769(16) 0.0528(8) Uani 1 1 d . . .
C27 C 0.05094(10) 0.48716(18) 0.48001(15) 0.0499(8) Uani 1 1 d . . .
C28 C -0.02490(17) 0.6952(3) 0.3010(2) 0.0860(15) Uani 1 1 d . . .
H28A H -0.0195 0.6615 0.2776 0.103 Uiso 1 1 calc R . .
C29 C -0.0632(2) 0.7422(4) 0.2646(2) 0.119(2) Uani 1 1 d . . .
H29A H -0.0836 0.7391 0.2176 0.143 Uiso 1 1 calc R . .
C30 C -0.0705(2) 0.7923(4) 0.2985(3) 0.135(3) Uani 1 1 d . . .
H30A H -0.0955 0.8245 0.2743 0.162 Uiso 1 1 calc R . .
C31 C -0.04090(19) 0.7964(3) 0.3691(3) 0.1028(18) Uani 1 1 d . . .
C32 C -0.0466(2) 0.8469(4) 0.4082(3) 0.133(3) Uani 1 1 d . . .
H32A H -0.0711 0.8805 0.3872 0.160 Uiso 1 1 calc R . .
C33 C -0.0155(2) 0.8452(3) 0.4773(3) 0.113(2) Uani 1 1 d . . .
H33A H -0.0193 0.8786 0.5027 0.136 Uiso 1 1 calc R . .
C34 C 0.02195(14) 0.7952(3) 0.5118(2) 0.0790(13) Uani 1 1 d . . .
H34A H 0.0421 0.7957 0.5590 0.095 Uiso 1 1 calc R . .
C35 C 0.02859(11) 0.7456(2) 0.47565(18) 0.0599(9) Uani 1 1 d . . .
C36 C -0.00308(13) 0.7471(2) 0.40339(19) 0.0663(11) Uani 1 1 d . . .
C51 C 0.08897(13) 0.5389(3) 0.35906(17) 0.0746(12) Uani 1 1 d DU . .
C52A C 0.0801(4) 0.5140(7) 0.2934(3) 0.111(3) Uani 0.524(13) 1 d PDU C 1
H52A H 0.0858 0.5533 0.2730 0.167 Uiso 0.524(13) 1 calc PR C 1
H52B H 0.0479 0.4983 0.2633 0.167 Uiso 0.524(13) 1 calc PR C 1
H52C H 0.1009 0.4746 0.3021 0.167 Uiso 0.524(13) 1 calc PR C 1
C52B C 0.0711(5) 0.4873(6) 0.3005(4) 0.111(3) Uani 0.476(13) 1 d PDU C 2
H52D H 0.0633 0.4418 0.3109 0.167 Uiso 0.476(13) 1 calc PR C 2
H52E H 0.0951 0.4801 0.2929 0.167 Uiso 0.476(13) 1 calc PR C 2
H52F H 0.0434 0.5072 0.2603 0.167 Uiso 0.476(13) 1 calc PR C 2
C102 C 0.15272(15) 0.8630(2) 0.6042(2) 0.0801(13) Uani 1 1 d D A .
C103 C 0.18975(16) 0.8667(3) 0.6702(2) 0.0886(16) Uani 1 1 d . . .
H10B H 0.1987 0.9112 0.6921 0.106 Uiso 1 1 calc R A .
C104 C 0.21476(14) 0.8046(3) 0.7059(2) 0.0863(15) Uani 1 1 d D A .
C107 C 0.12356(13) 0.7073(3) 0.7090(2) 0.0807(13) Uani 1 1 d D . .
C108 C 0.15231(16) 0.6511(3) 0.7522(2) 0.0870(15) Uani 1 1 d . B .
H10C H 0.1592 0.6481 0.7955 0.104 Uiso 1 1 calc R . .
C109 C 0.17071(13) 0.5999(2) 0.73165(19) 0.0772(13) Uani 1 1 d D . .
C1A C -0.0341(3) 0.00902(7) 0.3440(5) 0.485(19) Uiso 0.50 1 d PD . .
H1AA H -0.0195 0.0090 0.3920 0.728 Uiso 0.50 1 calc PR . .
H1AB H -0.0534 -0.0334 0.3241 0.728 Uiso 0.50 1 calc PR . .
H1AC H -0.0534 0.0514 0.3241 0.728 Uiso 0.50 1 calc PR . .
C2A C 0.0033(3) 0.00904(12) 0.3311(3) 0.485(19) Uiso 0.50 1 d PD . .
H2AA H 0.0230 0.0515 0.3518 0.583 Uiso 0.50 1 calc PR . .
H2AB H 0.0230 -0.0334 0.3518 0.583 Uiso 0.50 1 calc PR . .
C3A C -0.01861(12) 0.00902(9) 0.2565(2) 0.485(19) Uiso 0.50 1 d PD . .
H3AA H -0.0384 -0.0335 0.2359 0.583 Uiso 0.50 1 calc PR . .
H3AB H -0.0384 0.0515 0.2359 0.583 Uiso 0.50 1 calc PR . .
C4A C 0.1412(4) 0.2707(5) 0.4694(14) 0.743(17) Uiso 0.50 1 d PD . .
H4AA H 0.1620 0.2736 0.4548 0.891 Uiso 0.50 1 calc PR . .
H4AB H 0.1562 0.2959 0.5124 0.891 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.0877(5) 0.3123(9) 0.4094(13) 0.743(17) Uiso 0.50 1 d PD . .
Cl2 Cl 0.1327(8) 0.1805(6) 0.4801(13) 0.743(17) Uiso 0.50 1 d PD . .
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
O1 Tb1 O4 137.71(9) .
O1 Tb1 O7 115.02(11) .
O4 Tb1 O7 78.12(9) .
O1 Tb1 O8 77.97(11) .
O4 Tb1 O8 141.19(10) .
O7 Tb1 O8 70.58(10) .
O1 Tb1 O10 78.18(10) .
O4 Tb1 O10 118.33(9) .
O7 Tb1 O10 140.45(10) .
O8 Tb1 O10 76.83(11) .
O1 Tb1 O9 142.62(9) .
O4 Tb1 O9 77.23(10) .
O7 Tb1 O9 79.36(12) .
O8 Tb1 O9 74.98(12) .
O10 Tb1 O9 70.93(11) .
O1 Tb1 O3 73.04(8) .
O4 Tb1 O3 72.07(8) .
O7 Tb1 O3 138.01(9) .
O8 Tb1 O3 146.33(9) .
O10 Tb1 O3 80.77(9) .
O9 Tb1 O3 120.51(10) .
O1 Tb1 O2 71.33(8) .
O4 Tb1 O2 72.00(9) .
O7 Tb1 O2 80.10(10) .
O8 Tb1 O2 122.50(11) .
O10 Tb1 O2 137.84(10) .
O9 Tb1 O2 145.83(8) .
O3 Tb1 O2 63.09(8) .
O1 Tb1 Zn1 40.19(6) .
O4 Tb1 Zn1 97.52(8) .
O7 Tb1 Zn1 115.76(9) .
O8 Tb1 Zn1 116.31(9) .
O10 Tb1 Zn1 98.34(9) .
O9 Tb1 Zn1 162.98(8) .
O3 Tb1 Zn1 43.07(6) .
O2 Tb1 Zn1 40.25(6) .
O1 Tb1 Zn2 98.38(7) .
O4 Tb1 Zn2 39.46(7) .
O7 Tb1 Zn2 98.82(7) .
O8 Tb1 Zn2 165.31(9) .
O10 Tb1 Zn2 116.65(7) .
O9 Tb1 Zn2 113.90(7) .
O3 Tb1 Zn2 40.37(5) .
O2 Tb1 Zn2 43.74(6) .
Zn1 Tb1 Zn2 58.24(3) .
O6 Zn1 N1 94.25(14) .
O6 Zn1 N2 94.54(14) .
N1 Zn1 N2 100.93(16) .
O6 Zn1 O2 106.68(10) .
N1 Zn1 O2 159.05(13) .
N2 Zn1 O2 78.64(12) .
O6 Zn1 O1 164.87(13) .
N1 Zn1 O1 78.78(14) .
N2 Zn1 O1 99.94(12) .
O2 Zn1 O1 80.67(9) .
O6 Zn1 O3 90.55(12) .
N1 Zn1 O3 109.33(15) .
N2 Zn1 O3 148.85(11) .
O2 Zn1 O3 70.47(9) .
O1 Zn1 O3 79.33(10) .
O6 Zn1 Tb1 132.67(10) .
N1 Zn1 Tb1 116.28(13) .
N2 Zn1 Tb1 112.43(10) .
O2 Zn1 Tb1 47.51(7) .
O1 Zn1 Tb1 44.06(7) .
O3 Zn1 Tb1 46.83(6) .
O5 Zn2 N4 94.03(13) .
O5 Zn2 N3 94.66(12) .
N4 Zn2 N3 101.47(12) .
O5 Zn2 O4 162.63(12) .
N4 Zn2 O4 79.46(12) .
N3 Zn2 O4 102.39(11) .
O5 Zn2 O3 105.93(11) .
N4 Zn2 O3 160.01(13) .
N3 Zn2 O3 78.28(9) .
O4 Zn2 O3 81.09(10) .
O5 Zn2 O2 89.10(11) .
N4 Zn2 O2 110.66(11) .
N3 Zn2 O2 147.31(9) .
O4 Zn2 O2 78.37(10) .
O3 Zn2 O2 69.49(8) .
O5 Zn2 Tb1 131.55(8) .
N4 Zn2 Tb1 117.98(9) .
N3 Zn2 Tb1 111.57(7) .
O4 Zn2 Tb1 43.79(6) .
O3 Zn2 Tb1 46.51(6) .
O2 Zn2 Tb1 47.31(7) .
C1 N1 C9 120.8(4) .
C1 N1 Zn1 125.2(4) .
C9 N1 Zn1 113.3(3) .
C10 N2 C18 118.9(4) .
C10 N2 Zn1 128.1(3) .
C18 N2 Zn1 112.9(3) .
C19 N3 C27 118.6(3) .
C19 N3 Zn2 127.5(2) .
C27 N3 Zn2 113.67(19) .
C28 N4 C36 120.1(4) .
C28 N4 Zn2 126.9(3) .
C36 N4 Zn2 112.8(2) .
C8 O1 Zn1 112.2(3) .
C8 O1 Tb1 141.9(3) .
Zn1 O1 Tb1 95.74(8) .
C17 O2 Zn1 112.6(2) .
C17 O2 Zn2 126.77(17) .
Zn1 O2 Zn2 93.25(9) .
C17 O2 Tb1 132.6(2) .
Zn1 O2 Tb1 92.24(8) .
Zn2 O2 Tb1 88.95(9) .
C26 O3 Zn2 111.89(16) .
C26 O3 Zn1 122.1(2) .
Zn2 O3 Zn1 93.90(10) .
C26 O3 Tb1 135.8(2) .
Zn2 O3 Tb1 93.12(9) .
Zn1 O3 Tb1 90.10(8) .
C35 O4 Zn2 112.1(2) .
C35 O4 Tb1 141.5(2) .
Zn2 O4 Tb1 96.75(10) .
C51 O5 Zn2 126.2(2) .
C51 O6 Zn1 126.7(3) .
C102 O7 Tb1 135.2(3) .
C104 O8 Tb1 134.4(3) .
C107 O9 Tb1 134.3(3) .
C109 O10 Tb1 134.7(3) .
F1B C101 F1 45.8(6) .
F1B C101 F2 123.3(5) .
F1 C101 F2 113.4(6) .
F1B C101 F3B 109.4(6) .
F1 C101 F3B 127.9(6) .
F2 C101 F3B 32.6(6) .
F1B C101 F3 53.8(5) .
F1 C101 F3 99.4(5) .
F2 C101 F3 103.4(5) .
F3B C101 F3 72.4(6) .
F1B C101 F2B 102.8(6) .
F1 C101 F2B 59.2(5) .
F2 C101 F2B 69.5(5) .
F3B C101 F2B 101.1(6) .
F3 C101 F2B 148.1(5) .
F1B C101 C102 120.4(5) .
F1 C101 C102 116.1(4) .
F2 C101 C102 115.7(5) .
F3B C101 C102 115.5(5) .
F3 C101 C102 106.2(5) .
F2B C101 C102 104.7(5) .
F5 C15A F4 108.6(6) .
F5 C15A F6 105.6(6) .
F4 C15A F6 105.4(7) .
F5 C15A C104 114.2(6) .
F4 C15A C104 111.7(5) .
F6 C15A C104 110.9(5) .
F6B C15B F4B 104.9(7) .
F6B C15B F5B 103.0(7) .
F4B C15B F5B 106.2(7) .
F6B C15B C104 114.9(6) .
F4B C15B C104 118.1(6) .
F5B C15B C104 108.4(6) .
F8 C16A F9 105.4(7) .
F8 C16A F7 105.8(7) .
F9 C16A F7 106.4(7) .
F8 C16A C107 112.9(7) .
F9 C16A C107 111.5(6) .
F7 C16A C107 114.2(7) .
F9B C16B F8B 107.1(6) .
F9B C16B F7B 103.9(6) .
F8B C16B F7B 106.2(6) .
F9B C16B C107 116.4(5) .
F8B C16B C107 112.0(5) .
F7B C16B C107 110.5(6) .
F11 C11A F12 108.6(6) .
F11 C11A F10 106.8(7) .
F12 C11A F10 101.5(7) .
F11 C11A C109 109.4(6) .
F12 C11A C109 116.7(6) .
F10 C11A C109 113.2(5) .
F11B C11B F12B 111.3(6) .
F11B C11B F10B 101.7(6) .
F12B C11B F10B 102.3(7) .
F11B C11B C109 117.0(6) .
F12B C11B C109 113.8(6) .
F10B C11B C109 108.9(5) .
N1 C1 C2 120.6(6) .
N1 C1 H1A 119.7 .
C2 C1 H1A 119.7 .
C3 C2 C1 117.4(8) .
C3 C2 H2A 121.3 .
C1 C2 H2A 121.3 .
C4 C3 C2 122.7(6) .
C4 C3 H3A 118.6 .
C2 C3 H3A 118.6 .
C3 C4 C5 124.9(5) .
C3 C4 C9 115.8(5) .
C5 C4 C9 119.3(6) .
C6 C5 C4 120.0(5) .
C6 C5 H5A 120.0 .
C4 C5 H5A 120.0 .
C5 C6 C7 122.4(5) .
C5 C6 H6A 118.8 .
C7 C6 H6A 118.8 .
C8 C7 C6 121.6(5) .
C8 C7 H7A 119.2 .
C6 C7 H7A 119.2 .
O1 C8 C7 125.5(4) .
O1 C8 C9 117.5(3) .
C7 C8 C9 117.0(4) .
N1 C9 C4 122.6(5) .
N1 C9 C8 117.6(3) .
C4 C9 C8 119.8(4) .
N2 C10 C11 122.5(5) .
N2 C10 H10A 118.7 .
C11 C10 H10A 118.7 .
C12 C11 C10 119.4(5) .
C12 C11 H11A 120.3 .
C10 C11 H11A 120.3 .
C11 C12 C13 120.9(5) .
C11 C12 H12A 119.5 .
C13 C12 H12A 119.5 .
C14 C13 C18 119.5(4) .
C14 C13 C12 124.3(4) .
C18 C13 C12 116.2(4) .
C15 C14 C13 119.4(4) .
C15 C14 H14A 120.3 .
C13 C14 H14A 120.3 .
C14 C15 C16 122.4(4) .
C14 C15 H15A 118.8 .
C16 C15 H15A 118.8 .
C17 C16 C15 119.0(4) .
C17 C16 H16A 120.5 .
C15 C16 H16A 120.5 .
O2 C17 C16 122.6(4) .
O2 C17 C18 117.8(3) .
C16 C17 C18 119.5(4) .
N2 C18 C13 122.1(4) .
N2 C18 C17 117.9(3) .
C13 C18 C17 120.1(4) .
N3 C19 C20 123.2(3) .
N3 C19 H19A 118.4 .
C20 C19 H19A 118.4 .
C21 C20 C19 119.3(3) .
C21 C20 H20A 120.3 .
C19 C20 H20A 120.3 .
C20 C21 C22 120.5(4) .
C20 C21 H21A 119.7 .
C22 C21 H21A 119.7 .
C23 C22 C27 118.8(3) .
C23 C22 C21 124.8(4) .
C27 C22 C21 116.4(3) .
C24 C23 C22 119.7(4) .
C24 C23 H23A 120.2 .
C22 C23 H23A 120.2 .
C23 C24 C25 122.2(4) .
C23 C24 H24A 118.9 .
C25 C24 H24A 118.9 .
C26 C25 C24 120.4(3) .
C26 C25 H25A 119.8 .
C24 C25 H25A 119.8 .
O3 C26 C25 123.6(3) .
O3 C26 C27 118.0(3) .
C25 C26 C27 118.4(3) .
N3 C27 C22 122.0(3) .
N3 C27 C26 117.4(3) .
C22 C27 C26 120.6(3) .
N4 C28 C29 121.5(5) .
N4 C28 H28A 119.2 .
C29 C28 H28A 119.2 .
C30 C29 C28 119.2(5) .
C30 C29 H29A 120.4 .
C28 C29 H29A 120.4 .
C29 C30 C31 121.0(5) .
C29 C30 H30A 119.5 .
C31 C30 H30A 119.5 .
C30 C31 C36 117.5(6) .
C30 C31 C32 124.2(5) .
C36 C31 C32 118.3(5) .
C33 C32 C31 118.8(5) .
C33 C32 H32A 120.6 .
C31 C32 H32A 120.6 .
C32 C33 C34 123.0(6) .
C32 C33 H33A 118.5 .
C34 C33 H33A 118.5 .
C35 C34 C33 119.8(4) .
C35 C34 H34A 120.1 .
C33 C34 H34A 120.1 .
O4 C35 C34 123.8(3) .
O4 C35 C36 118.1(4) .
C34 C35 C36 118.1(3) .
N4 C36 C31 120.6(4) .
N4 C36 C35 117.4(3) .
C31 C36 C35 122.0(4) .
O5 C51 O6 124.1(4) .
O5 C51 C52A 115.6(5) .
O6 C51 C52A 118.2(5) .
O5 C51 C52B 119.6(6) .
O6 C51 C52B 115.4(6) .
C52A C51 C52B 25.2(8) .
C51 C52A H52A 109.5 .
C51 C52A H52B 109.5 .
H52A C52A H52B 109.5 .
C51 C52A H52C 109.5 .
H52A C52A H52C 109.5 .
H52B C52A H52C 109.5 .
C51 C52B H52D 109.5 .
C51 C52B H52E 109.5 .
H52D C52B H52E 109.5 .
C51 C52B H52F 109.5 .
H52D C52B H52F 109.5 .
H52E C52B H52F 109.5 .
O7 C102 C103 127.6(4) .
O7 C102 C101 115.7(4) .
C103 C102 C101 116.6(4) .
C102 C103 C104 121.0(4) .
C102 C103 H10B 119.5 .
C104 C103 H10B 119.5 .
O8 C104 C103 127.3(4) .
O8 C104 C15B 111.9(4) .
C103 C104 C15B 120.4(5) .
O8 C104 C15A 114.1(4) .
C103 C104 C15A 118.5(5) .
C15B C104 C15A 9.8(4) .
O9 C107 C108 127.0(4) .
O9 C107 C16A 117.6(4) .
C108 C107 C16A 115.4(4) .
O9 C107 C16B 111.8(4) .
C108 C107 C16B 121.2(5) .
C16A C107 C16B 5.8(3) .
C109 C108 C107 121.2(4) .
C109 C108 H10C 119.4 .
C107 C108 H10C 119.4 .
O10 C109 C108 127.3(4) .
O10 C109 C11A 115.9(5) .
C108 C109 C11A 116.8(5) .
O10 C109 C11B 114.1(5) .
C108 C109 C11B 118.5(5) .
C11A C109 C11B 2.6(3) .
C2A C1A H1AA 109.5 .
C2A C1A H1AB 109.5 .
H1AA C1A H1AB 109.5 .
C2A C1A H1AC 109.5 .
H1AA C1A H1AC 109.5 .
H1AB C1A H1AC 109.5 .
C3A C2A C1A 110.6(7) .
C3A C2A H2AA 109.5 .
C1A C2A H2AA 109.5 .
C3A C2A H2AB 109.5 .
C1A C2A H2AB 109.5 .
H2AA C2A H2AB 108.1 .
C3A C3A C2A 110.7(5) 2
C3A C3A H3AA 109.5 2
C2A C3A H3AA 109.5 .
C3A C3A H3AB 109.5 2
C2A C3A H3AB 109.5 .
H3AA C3A H3AB 108.1 .
Cl2 C4A Cl1 110.8(9) .
Cl2 C4A H4AA 109.5 .
Cl1 C4A H4AA 109.5 .
Cl2 C4A H4AB 109.5 .
Cl1 C4A H4AB 109.5 .
H4AA C4A H4AB 108.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.314(3) .
Tb1 O4 2.315(2) .
Tb1 O7 2.370(3) .
Tb1 O8 2.373(3) .
Tb1 O10 2.380(3) .
Tb1 O9 2.385(3) .
Tb1 O3 2.414(2) .
Tb1 O2 2.442(3) .
Tb1 Zn1 3.3099(11) .
Tb1 Zn2 3.3224(14) .
Zn1 O6 2.026(3) .
Zn1 N1 2.068(4) .
Zn1 N2 2.114(4) .
Zn1 O2 2.140(2) .
Zn1 O1 2.147(3) .
Zn1 O3 2.260(3) .
Zn2 O5 2.051(3) .
Zn2 N4 2.068(3) .
Zn2 N3 2.096(3) .
Zn2 O4 2.126(3) .
Zn2 O3 2.155(2) .
Zn2 O2 2.298(2) .
N1 C1 1.325(8) .
N1 C9 1.352(6) .
N2 C10 1.325(6) .
N2 C18 1.362(5) .
N3 C19 1.310(4) .
N3 C27 1.370(4) .
N4 C28 1.326(5) .
N4 C36 1.367(6) .
O1 C8 1.319(4) .
O2 C17 1.349(4) .
O3 C26 1.358(4) .
O4 C35 1.325(4) .
O5 C51 1.256(5) .
O6 C51 1.262(4) .
O7 C102 1.246(5) .
O8 C104 1.255(6) .
O9 C107 1.260(5) .
O10 C109 1.252(5) .
C101 F1B 1.300(7) .
C101 F1 1.308(6) .
C101 F2 1.320(6) .
C101 F3B 1.338(6) .
C101 F3 1.381(7) .
C101 F2B 1.385(7) .
C101 C102 1.489(5) .
C15A F5 1.335(7) .
C15A F4 1.336(7) .
C15A F6 1.343(8) .
C15A C104 1.510(6) .
C15B F6B 1.339(8) .
C15B F4B 1.340(7) .
C15B F5B 1.340(8) .
C15B C104 1.508(6) .
C16A F8 1.334(8) .
C16A F9 1.340(7) .
C16A F7 1.341(7) .
C16A C107 1.494(7) .
C16B F9B 1.327(7) .
C16B F8B 1.335(6) .
C16B F7B 1.349(7) .
C16B C107 1.494(7) .
C11A F11 1.321(7) .
C11A F12 1.343(8) .
C11A F10 1.343(7) .
C11A C109 1.496(6) .
C11B F11B 1.332(8) .
C11B F12B 1.336(7) .
C11B F10B 1.355(7) .
C11B C109 1.501(6) .
C1 C2 1.436(9) .
C1 H1A 0.9300 .
C2 C3 1.386(11) .
C2 H2A 0.9300 .
C3 C4 1.380(11) .
C3 H3A 0.9300 .
C4 C5 1.404(8) .
C4 C9 1.418(6) .
C5 C6 1.315(9) .
C5 H5A 0.9300 .
C6 C7 1.398(6) .
C6 H6A 0.9300 .
C7 C8 1.368(5) .
C7 H7A 0.9300 .
C8 C9 1.439(7) .
C10 C11 1.391(8) .
C10 H10A 0.9300 .
C11 C12 1.343(8) .
C11 H11A 0.9300 .
C12 C13 1.414(7) .
C12 H12A 0.9300 .
C13 C14 1.410(6) .
C13 C18 1.414(6) .
C14 C15 1.353(8) .
C14 H14A 0.9300 .
C15 C16 1.433(7) .
C15 H15A 0.9300 .
C16 C17 1.372(5) .
C16 H16A 0.9300 .
C17 C18 1.429(6) .
C19 C20 1.402(6) .
C19 H19A 0.9300 .
C20 C21 1.338(6) .
C20 H20A 0.9300 .
C21 C22 1.420(5) .
C21 H21A 0.9300 .
C22 C23 1.406(5) .
C22 C27 1.414(5) .
C23 C24 1.342(5) .
C23 H23A 0.9300 .
C24 C25 1.403(6) .
C24 H24A 0.9300 .
C25 C26 1.367(5) .
C25 H25A 0.9300 .
C26 C27 1.415(4) .
C28 C29 1.395(7) .
C28 H28A 0.9300 .
C29 C30 1.352(10) .
C29 H29A 0.9300 .
C30 C31 1.394(8) .
C30 H30A 0.9300 .
C31 C36 1.409(6) .
C31 C32 1.420(10) .
C32 C33 1.367(8) .
C32 H32A 0.9300 .
C33 C34 1.410(7) .
C33 H33A 0.9300 .
C34 C35 1.374(7) .
C34 H34A 0.9300 .
C35 C36 1.427(5) .
C51 C52A 1.501(8) .
C51 C52B 1.511(8) .
C52A H52A 0.9600 .
C52A H52B 0.9600 .
C52A H52C 0.9600 .
C52B H52D 0.9600 .
C52B H52E 0.9600 .
C52B H52F 0.9600 .
C102 C103 1.353(6) .
C103 C104 1.396(7) .
C103 H10B 0.9300 .
C107 C108 1.401(7) .
C108 C109 1.384(8) .
C108 H10C 0.9300 .
C1A C2A 1.498(9) .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
C2A C3A 1.498(7) .
C2A H2AA 0.9700 .
C2A H2AB 0.9700 .
C3A C3A 1.496(8) 2
C3A H3AA 0.9700 .
C3A H3AB 0.9700 .
C4A Cl2 1.739(9) .
C4A Cl1 1.742(9) .
C4A H4AA 0.9700 .
C4A H4AB 0.9700 .
