#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:06:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179557 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/26/4502647.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_4502647
loop_
_publ_author_name
'Yi, Fei-Yan'
'Lin, Qi-Pu'
'Zhou, Tian-Hua'
'Mao, Jiang-Gao'
_publ_section_title
;
 A Series of Novel Lanthanide(III) Trisulfonates Based on Dinuclear
 Clusters
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1788
_journal_paper_doi               10.1021/cg901463f
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C60 H62 N8 O32 S6 Tb2'
_chemical_formula_weight         1917.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.368(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.766(4)
_cell_length_b                   19.555(5)
_cell_length_c                   25.009(7)
_cell_measurement_reflns_used    15229
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      3.0007
_cell_volume                     7080(3)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54567
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    2.255
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            buff
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         16066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+19.6143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                12854
_reflns_number_total             16066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901463f_si_001.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7079(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4502647
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Tb1 Tb 0.33079(2) 0.722550(15) 0.190529(12) 0.03112(9) Uani 1 1 d .
Tb2 Tb 0.18722(2) 0.735686(15) 0.307417(12) 0.03232(9) Uani 1 1 d .
S1 S 0.18181(11) 0.86339(8) 0.14010(6) 0.0345(3) Uani 1 1 d .
S2 S 0.31284(15) 1.10049(9) 0.24313(9) 0.0528(5) Uani 1 1 d .
S3 S 0.35719(13) 0.86312(9) 0.35645(6) 0.0418(4) Uani 1 1 d .
S4 S 0.15879(12) 0.59731(8) 0.14489(7) 0.0377(4) Uani 1 1 d .
S5 S 0.21865(15) 0.36075(9) 0.26311(9) 0.0564(5) Uani 1 1 d .
S6 S 0.33884(12) 0.60161(8) 0.35891(7) 0.0385(4) Uani 1 1 d .
N1 N 0.4375(4) 0.8209(3) 0.1797(2) 0.0409(13) Uani 1 1 d .
N2 N 0.3764(4) 0.7308(3) 0.0979(2) 0.0418(13) Uani 1 1 d .
N3 N 0.1360(4) 0.7478(3) 0.3998(2) 0.0469(14) Uani 1 1 d .
N4 N 0.0940(4) 0.8415(3) 0.3185(2) 0.0430(14) Uani 1 1 d .
N5 N -0.1895(11) 0.6927(10) -0.0757(6) 0.164(6) Uani 1 1 d .
N6 N -0.2230(10) 0.5956(7) -0.0147(6) 0.147(5) Uani 1 1 d .
N7 N 0.2835(6) 0.3947(4) 0.4493(4) 0.075(2) Uani 1 1 d .
N8 N 0.3306(5) 0.2802(3) 0.3984(3) 0.0527(16) Uani 1 1 d .
C1 C 0.2730(4) 0.8674(3) 0.2471(2) 0.0330(13) Uani 1 1 d .
C2 C 0.2412(4) 0.9055(3) 0.1995(2) 0.0315(13) Uani 1 1 d .
C3 C 0.2531(5) 0.9755(3) 0.1977(3) 0.0377(15) Uani 1 1 d .
H3A H 0.2326 0.9991 0.1652 0.045 Uiso 1 1 calc R
C4 C 0.2953(5) 1.0110(3) 0.2440(3) 0.0410(16) Uani 1 1 d .
C5 C 0.3239(5) 0.9753(3) 0.2920(3) 0.0410(16) Uani 1 1 d .
H5A H 0.3511 0.9986 0.3235 0.049 Uiso 1 1 calc R
C6 C 0.3125(5) 0.9051(3) 0.2936(3) 0.0362(14) Uani 1 1 d .
C7 C 0.2482(4) 0.5938(3) 0.2526(2) 0.0324(13) Uani 1 1 d .
C8 C 0.2067(4) 0.5550(3) 0.2065(2) 0.0317(13) Uani 1 1 d .
C9 C 0.1982(5) 0.4845(3) 0.2098(3) 0.0390(15) Uani 1 1 d .
H9A H 0.1717 0.4598 0.1789 0.047 Uiso 1 1 calc R
C10 C 0.2287(5) 0.4505(3) 0.2585(3) 0.0397(15) Uani 1 1 d .
C11 C 0.2711(4) 0.4865(3) 0.3042(3) 0.0403(15) Uani 1 1 d .
H11A H 0.2923 0.4639 0.3370 0.048 Uiso 1 1 calc R
C12 C 0.2817(5) 0.5570(3) 0.3007(3) 0.0350(14) Uani 1 1 d .
C13 C 0.4697(5) 0.8654(4) 0.2197(3) 0.0479(18) Uani 1 1 d .
H13A H 0.4718 0.8519 0.2555 0.058 Uiso 1 1 calc R
C14 C 0.5000(5) 0.9308(4) 0.2103(4) 0.057(2) Uani 1 1 d .
H14A H 0.5216 0.9601 0.2393 0.069 Uiso 1 1 calc R
C15 C 0.4977(5) 0.9513(4) 0.1578(4) 0.061(2) Uani 1 1 d .
H15A H 0.5143 0.9958 0.1507 0.073 Uiso 1 1 calc R
C16 C 0.4705(5) 0.9057(4) 0.1150(3) 0.0521(19) Uani 1 1 d .
C17 C 0.4723(6) 0.9229(5) 0.0594(4) 0.065(2) Uani 1 1 d .
H17A H 0.4936 0.9656 0.0511 0.078 Uiso 1 1 calc R
C18 C 0.4436(6) 0.8777(5) 0.0197(4) 0.066(3) Uani 1 1 d .
H18A H 0.4454 0.8897 -0.0160 0.079 Uiso 1 1 calc R
C19 C 0.4101(5) 0.8115(4) 0.0304(3) 0.0500(19) Uani 1 1 d .
C20 C 0.3808(5) 0.7631(5) -0.0105(3) 0.059(2) Uani 1 1 d .
H20A H 0.3813 0.7737 -0.0467 0.071 Uiso 1 1 calc R
C21 C 0.3516(6) 0.7003(5) 0.0027(3) 0.062(2) Uani 1 1 d .
H21A H 0.3329 0.6676 -0.0242 0.075 Uiso 1 1 calc R
C22 C 0.3501(5) 0.6856(4) 0.0578(3) 0.0509(18) Uani 1 1 d .
H22A H 0.3299 0.6427 0.0665 0.061 Uiso 1 1 calc R
C23 C 0.4075(4) 0.7929(4) 0.0845(3) 0.0397(15) Uani 1 1 d .
C24 C 0.4385(4) 0.8402(4) 0.1274(3) 0.0426(16) Uani 1 1 d .
C25 C 0.1540(6) 0.7013(5) 0.4391(3) 0.061(2) Uani 1 1 d .
H25A H 0.1751 0.6586 0.4307 0.073 Uiso 1 1 calc R
C26 C 0.1425(6) 0.7136(6) 0.4926(4) 0.074(3) Uani 1 1 d .
H26A H 0.1558 0.6795 0.5189 0.089 Uiso 1 1 calc R
C27 C 0.1124(6) 0.7747(6) 0.5055(4) 0.071(3) Uani 1 1 d .
H27A H 0.1053 0.7836 0.5410 0.085 Uiso 1 1 calc R
C28 C 0.0914(5) 0.8259(5) 0.4648(3) 0.060(2) Uani 1 1 d .
C29 C 0.0568(7) 0.8913(7) 0.4754(4) 0.086(4) Uani 1 1 d .
H29A H 0.0470 0.9016 0.5101 0.103 Uiso 1 1 calc R
C30 C 0.0383(7) 0.9381(6) 0.4355(4) 0.078(3) Uani 1 1 d .
H30A H 0.0179 0.9811 0.4436 0.093 Uiso 1 1 calc R
C31 C 0.0488(5) 0.9240(4) 0.3809(4) 0.055(2) Uani 1 1 d .
C32 C 0.0302(6) 0.9720(5) 0.3387(4) 0.064(2) Uani 1 1 d .
H32A H 0.0104 1.0157 0.3454 0.077 Uiso 1 1 calc R
C33 C 0.0411(6) 0.9543(4) 0.2877(4) 0.063(2) Uani 1 1 d .
H33A H 0.0281 0.9855 0.2592 0.075 Uiso 1 1 calc R
C34 C 0.0721(5) 0.8885(4) 0.2791(3) 0.0503(18) Uani 1 1 d .
H34A H 0.0780 0.8766 0.2439 0.060 Uiso 1 1 calc R
C35 C 0.0822(5) 0.8590(4) 0.3696(3) 0.0450(17) Uani 1 1 d .
C36 C 0.1035(5) 0.8091(5) 0.4120(3) 0.0506(19) Uani 1 1 d .
C37 C -0.1714(15) 0.7431(13) -0.1092(8) 0.174(9) Uani 1 1 d .
H37A H -0.1902 0.7374 -0.1466 0.208 Uiso 1 1 calc R
C38 C -0.1244(11) 0.8050(10) -0.0891(8) 0.133(6) Uani 1 1 d .
H38A H -0.1108 0.8372 -0.1137 0.160 Uiso 1 1 calc R
C39 C -0.0998(8) 0.8170(10) -0.0352(8) 0.137(6) Uani 1 1 d .
H39A H -0.0717 0.8576 -0.0213 0.165 Uiso 1 1 calc R
C40 C -0.1202(7) 0.7626(9) -0.0006(5) 0.091(4) Uani 1 1 d .
C41 C -0.0939(9) 0.7722(12) 0.0533(10) 0.177(10) Uani 1 1 d .
H41A H -0.0613 0.8114 0.0666 0.212 Uiso 1 1 calc R
C42 C -0.1179(11) 0.7182(11) 0.0927(7) 0.125(6) Uani 1 1 d .
H42A H -0.1064 0.7246 0.1303 0.150 Uiso 1 1 calc R
C43 C -0.1590(9) 0.6576(11) 0.0675(7) 0.128(6) Uani 1 1 d .
C44 C -0.1703(15) 0.605(3) 0.105(2) 0.35(4) Uani 1 1 d .
H44A H -0.1432 0.6049 0.1415 0.424 Uiso 1 1 calc R
C45 C -0.2151(18) 0.564(3) 0.0843(13) 0.27(3) Uani 1 1 d .
H45A H -0.2402 0.5361 0.1079 0.320 Uiso 1 1 calc R
C46 C -0.2446(12) 0.5434(9) 0.0222(13) 0.203(12) Uani 1 1 d .
H46A H -0.2730 0.5022 0.0105 0.243 Uiso 1 1 calc R
C47 C -0.1810(8) 0.6491(8) 0.0150(6) 0.096(4) Uani 1 1 d .
C48 C -0.1610(9) 0.7056(8) -0.0210(8) 0.113(5) Uani 1 1 d .
C49 C 0.2647(9) 0.4510(6) 0.4753(6) 0.107(4) Uani 1 1 d .
H49A H 0.2369 0.4879 0.4549 0.128 Uiso 1 1 calc R
C50 C 0.2852(11) 0.4564(9) 0.5317(7) 0.133(7) Uani 1 1 d .
H50A H 0.2696 0.4959 0.5486 0.159 Uiso 1 1 calc R
C51 C 0.3285(11) 0.4032(11) 0.5624(6) 0.133(7) Uani 1 1 d .
H51A H 0.3441 0.4072 0.6001 0.159 Uiso 1 1 calc R
C52 C 0.3486(8) 0.3448(8) 0.5378(4) 0.091(4) Uani 1 1 d .
C53 C 0.3935(9) 0.2874(10) 0.5670(5) 0.118(6) Uani 1 1 d .
H53A H 0.4094 0.2891 0.6049 0.142 Uiso 1 1 calc R
C54 C 0.4131(8) 0.2313(9) 0.5411(5) 0.109(5) Uani 1 1 d .
H54A H 0.4403 0.1942 0.5614 0.131 Uiso 1 1 calc R
C55 C 0.3933(6) 0.2270(5) 0.4833(4) 0.066(3) Uani 1 1 d .
C56 C 0.4146(6) 0.1705(5) 0.4532(5) 0.079(3) Uani 1 1 d .
H56A H 0.4411 0.1318 0.4714 0.095 Uiso 1 1 calc R
C57 C 0.3972(6) 0.1717(5) 0.3984(5) 0.076(3) Uani 1 1 d .
H57A H 0.4149 0.1352 0.3789 0.091 Uiso 1 1 calc R
C58 C 0.3532(6) 0.2270(5) 0.3717(4) 0.066(2) Uani 1 1 d .
H58A H 0.3390 0.2270 0.3337 0.079 Uiso 1 1 calc R
C59 C 0.3494(5) 0.2828(5) 0.4543(3) 0.054(2) Uani 1 1 d .
C60 C 0.3248(6) 0.3432(5) 0.4798(4) 0.062(2) Uani 1 1 d .
O1 O 0.2646(3) 0.7996(2) 0.24796(16) 0.0335(9) Uani 1 1 d .
O2 O 0.2345(3) 0.8013(2) 0.13411(16) 0.0353(10) Uani 1 1 d .
O3 O 0.1784(4) 0.9103(2) 0.09552(18) 0.0492(13) Uani 1 1 d .
O4 O 0.0912(3) 0.8458(3) 0.15051(19) 0.0441(11) Uani 1 1 d .
O5 O 0.4056(5) 1.1112(4) 0.2711(4) 0.123(4) Uani 1 1 d .
O6 O 0.2478(5) 1.1290(3) 0.2742(3) 0.092(2) Uani 1 1 d .
O7 O 0.2888(6) 1.1226(3) 0.1887(3) 0.094(2) Uani 1 1 d .
O8 O 0.2937(3) 0.8076(2) 0.36171(18) 0.0451(12) Uani 1 1 d .
O9 O 0.3585(5) 0.9131(3) 0.3984(2) 0.079(2) Uani 1 1 d .
O10 O 0.4476(4) 0.8373(4) 0.3521(2) 0.0723(18) Uani 1 1 d .
O11 O 0.2560(3) 0.6619(2) 0.25044(15) 0.0304(9) Uani 1 1 d .
O12 O 0.2257(3) 0.6502(2) 0.13663(17) 0.0425(11) Uani 1 1 d .
O13 O 0.1478(4) 0.5465(3) 0.10254(19) 0.0531(14) Uani 1 1 d .
O14 O 0.0728(3) 0.6278(3) 0.1524(2) 0.0507(13) Uani 1 1 d .
O15 O 0.3068(5) 0.3333(4) 0.2633(6) 0.163(5) Uani 1 1 d .
O16 O 0.1969(7) 0.3470(4) 0.3158(3) 0.123(3) Uani 1 1 d .
O17 O 0.1487(5) 0.3390(3) 0.2200(3) 0.084(2) Uani 1 1 d .
O18 O 0.2774(3) 0.6594(2) 0.36495(18) 0.0451(12) Uani 1 1 d .
O19 O 0.3489(4) 0.5551(3) 0.4038(2) 0.0606(16) Uani 1 1 d .
O20 O 0.4256(3) 0.6258(3) 0.3476(2) 0.0573(14) Uani 1 1 d .
O1W O 0.4157(4) 0.6191(3) 0.1874(2) 0.0554(14) Uani 1 1 d .
O2W O 0.4482(4) 0.7183(3) 0.2696(2) 0.0568(14) Uani 1 1 d .
O3W O 0.0768(3) 0.6477(3) 0.3045(2) 0.0557(14) Uani 1 1 d .
O4W O 0.0781(3) 0.7403(3) 0.22186(19) 0.0445(12) Uani 1 1 d .
O5W O 0.4980(7) 1.0033(5) 0.4455(4) 0.139(4) Uani 1 1 d .
O6W O 0.3623(7) 0.5147(4) 0.1154(3) 0.126(3) Uani 1 1 d .
O7W O -0.0925(4) 0.6977(4) 0.2752(4) 0.115(3) Uani 1 1 d .
O8W O 0.3619(7) 0.3803(6) 0.1494(4) 0.148(4) Uani 1 1 d .
O9W O 0.0700(8) 0.4217(7) 0.3583(6) 0.204(6) Uani 1 1 d .
O10W O 0.3739(8) 0.2542(6) 0.2002(5) 0.166(5) Uani 1 1 d .
O11W O 0.0823(10) 0.5460(7) 0.3771(6) 0.224(7) Uani 1 1 d .
O12W O -0.0330(15) 0.9912(14) -0.0596(9) 0.170(10) Uani 0.50 1 d P
O13W O -0.047(2) 1.0549(13) -0.0032(13) 0.242(17) Uani 0.50 1 d P
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'
S S 0.1246 0.1234 '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
O12 Tb1 O11 73.68(15) . .
O12 Tb1 O2W 139.52(17) . .
O11 Tb1 O2W 78.93(17) . .
O12 Tb1 O2 78.26(16) . .
O11 Tb1 O2 113.98(15) . .
O2W Tb1 O2 141.13(17) . .
O12 Tb1 O1W 76.12(18) . .
O11 Tb1 O1W 84.82(17) . .
O2W Tb1 O1W 72.21(19) . .
O2 Tb1 O1W 142.11(16) . .
O12 Tb1 O1 114.98(16) . .
O11 Tb1 O1 68.89(14) . .
O2W Tb1 O1 80.83(18) . .
O2 Tb1 O1 71.49(14) . .
O1W Tb1 O1 145.47(16) . .
O12 Tb1 N1 139.29(17) . .
O11 Tb1 N1 146.21(16) . .
O2W Tb1 N1 75.32(18) . .
O2 Tb1 N1 75.83(17) . .
O1W Tb1 N1 107.31(19) . .
O1 Tb1 N1 85.59(17) . .
O12 Tb1 N2 77.09(17) . .
O11 Tb1 N2 148.80(16) . .
O2W Tb1 N2 118.9(2) . .
O2 Tb1 N2 69.58(17) . .
O1W Tb1 N2 77.78(19) . .
O1 Tb1 N2 135.46(16) . .
N1 Tb1 N2 64.69(19) . .
O12 Tb1 Tb2 94.28(12) . .
O11 Tb1 Tb2 34.04(10) . .
O2W Tb1 Tb2 78.16(15) . .
O2 Tb1 Tb2 92.99(11) . .
O1W Tb1 Tb2 116.24(13) . .
O1 Tb1 Tb2 34.86(10) . .
N1 Tb1 Tb2 117.79(13) . .
N2 Tb1 Tb2 161.67(13) . .
O18 Tb2 O8 77.69(18) . .
O18 Tb2 O3W 81.86(18) . .
O8 Tb2 O3W 146.96(17) . .
O18 Tb2 O11 73.75(15) . .
O8 Tb2 O11 113.17(16) . .
O3W Tb2 O11 85.08(17) . .
O18 Tb2 O1 115.93(16) . .
O8 Tb2 O1 72.42(15) . .
O3W Tb2 O1 140.48(17) . .
O11 Tb2 O1 68.57(14) . .
O18 Tb2 O4W 141.29(17) . .
O8 Tb2 O4W 138.44(16) . .
O3W Tb2 O4W 70.37(17) . .
O11 Tb2 O4W 77.41(15) . .
O1 Tb2 O4W 75.33(15) . .
O18 Tb2 N4 136.12(18) . .
O8 Tb2 N4 76.25(18) . .
O3W Tb2 N4 102.2(2) . .
O11 Tb2 N4 149.65(16) . .
O1 Tb2 N4 88.70(17) . .
O4W Tb2 N4 77.51(18) . .
O18 Tb2 N3 74.68(18) . .
O8 Tb2 N3 72.94(18) . .
O3W Tb2 N3 76.8(2) . .
O11 Tb2 N3 145.41(17) . .
O1 Tb2 N3 140.10(18) . .
O4W Tb2 N3 121.91(18) . .
N4 Tb2 N3 64.2(2) . .
O18 Tb2 Tb1 95.25(12) . .
O8 Tb2 Tb1 94.10(12) . .
O3W Tb2 Tb1 113.50(14) . .
O11 Tb2 Tb1 33.39(10) . .
O1 Tb2 Tb1 35.19(10) . .
O4W Tb2 Tb1 72.99(12) . .
N4 Tb2 Tb1 121.19(14) . .
N3 Tb2 Tb1 164.86(14) . .
O3 S1 O4 113.4(3) . .
O3 S1 O2 112.8(3) . .
O4 S1 O2 110.4(3) . .
O3 S1 C2 106.8(3) . .
O4 S1 C2 106.3(3) . .
O2 S1 C2 106.6(3) . .
O7 S2 O5 117.7(5) . .
O7 S2 O6 109.4(5) . .
O5 S2 O6 110.6(5) . .
O7 S2 C4 107.9(4) . .
O5 S2 C4 105.5(4) . .
O6 S2 C4 104.9(4) . .
O9 S3 O10 114.4(4) . .
O9 S3 O8 111.0(3) . .
O10 S3 O8 111.4(4) . .
O9 S3 C6 106.3(3) . .
O10 S3 C6 106.3(3) . .
O8 S3 C6 106.8(3) . .
O13 S4 O14 114.0(3) . .
O13 S4 O12 111.3(3) . .
O14 S4 O12 111.0(3) . .
O13 S4 C8 106.6(3) . .
O14 S4 C8 106.9(3) . .
O12 S4 C8 106.6(3) . .
O17 S5 O15 115.3(6) . .
O17 S5 O16 112.5(5) . .
O15 S5 O16 107.4(7) . .
O17 S5 C10 108.0(3) . .
O15 S5 C10 106.8(4) . .
O16 S5 C10 106.3(4) . .
O19 S6 O20 113.8(3) . .
O19 S6 O18 112.1(3) . .
O20 S6 O18 110.9(3) . .
O19 S6 C12 107.0(3) . .
O20 S6 C12 107.4(3) . .
O18 S6 C12 105.1(3) . .
C13 N1 C24 117.7(6) . .
C13 N1 Tb1 123.4(5) . .
C24 N1 Tb1 115.9(4) . .
C22 N2 C23 117.8(6) . .
C22 N2 Tb1 123.5(5) . .
C23 N2 Tb1 116.3(4) . .
C25 N3 C36 117.9(7) . .
C25 N3 Tb2 123.4(6) . .
C36 N3 Tb2 117.7(5) . .
C34 N4 C35 117.4(6) . .
C34 N4 Tb2 122.5(5) . .
C35 N4 Tb2 118.6(5) . .
C37 N5 C48 115.0(18) . .
C47 N6 C46 109.0(16) . .
C49 N7 C60 117.3(11) . .
C58 N8 C59 121.8(8) . .
O1 C1 C6 122.4(5) . .
O1 C1 C2 121.6(5) . .
C6 C1 C2 116.0(6) . .
C3 C2 C1 122.0(6) . .
C3 C2 S1 118.5(5) . .
C1 C2 S1 119.5(5) . .
C2 C3 C4 120.4(6) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
C5 C4 C3 118.9(6) . .
C5 C4 S2 119.4(5) . .
C3 C4 S2 121.7(5) . .
C4 C5 C6 120.6(6) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C1 122.0(6) . .
C5 C6 S3 117.1(5) . .
C1 C6 S3 120.7(5) . .
O11 C7 C12 121.7(5) . .
O11 C7 C8 121.8(5) . .
C12 C7 C8 116.5(6) . .
C9 C8 C7 120.8(6) . .
C9 C8 S4 119.4(5) . .
C7 C8 S4 119.6(5) . .
C10 C9 C8 120.9(6) . .
C10 C9 H9A 119.6 . .
C8 C9 H9A 119.6 . .
C9 C10 C11 119.9(6) . .
C9 C10 S5 121.2(5) . .
C11 C10 S5 118.8(5) . .
C10 C11 C12 119.4(6) . .
C10 C11 H11A 120.3 . .
C12 C11 H11A 120.3 . .
C11 C12 C7 122.4(6) . .
C11 C12 S6 118.7(5) . .
C7 C12 S6 118.9(5) . .
N1 C13 C14 123.4(7) . .
N1 C13 H13A 118.3 . .
C14 C13 H13A 118.3 . .
C15 C14 C13 119.0(8) . .
C15 C14 H14A 120.5 . .
C13 C14 H14A 120.5 . .
C14 C15 C16 120.0(7) . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C15 C16 C24 118.0(7) . .
C15 C16 C17 122.5(8) . .
C24 C16 C17 119.5(8) . .
C18 C17 C16 120.1(8) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 122.2(8) . .
C17 C18 H18A 118.9 . .
C19 C18 H18A 118.9 . .
C20 C19 C23 117.8(8) . .
C20 C19 C18 123.1(8) . .
C23 C19 C18 119.1(8) . .
C21 C20 C19 119.9(7) . .
C21 C20 H20A 120.1 . .
C19 C20 H20A 120.1 . .
C20 C21 C22 119.2(8) . .
C20 C21 H21A 120.4 . .
C22 C21 H21A 120.4 . .
N2 C22 C21 122.6(8) . .
N2 C22 H22A 118.7 . .
C21 C22 H22A 118.7 . .
N2 C23 C19 122.6(7) . .
N2 C23 C24 117.9(6) . .
C19 C23 C24 119.5(7) . .
N1 C24 C16 121.7(7) . .
N1 C24 C23 118.7(6) . .
C16 C24 C23 119.5(7) . .
N3 C25 C26 123.1(9) . .
N3 C25 H25A 118.4 . .
C26 C25 H25A 118.4 . .
C27 C26 C25 119.4(9) . .
C27 C26 H26A 120.3 . .
C25 C26 H26A 120.3 . .
C26 C27 C28 119.6(9) . .
C26 C27 H27A 120.2 . .
C28 C27 H27A 120.2 . .
C36 C28 C27 117.4(9) . .
C36 C28 C29 120.2(9) . .
C27 C28 C29 122.4(9) . .
C30 C29 C28 120.1(9) . .
C30 C29 H29A 119.9 . .
C28 C29 H29A 119.9 . .
C29 C30 C31 122.3(9) . .
C29 C30 H30A 118.8 . .
C31 C30 H30A 118.8 . .
C32 C31 C35 118.5(8) . .
C32 C31 C30 123.3(8) . .
C35 C31 C30 118.1(8) . .
C33 C32 C31 119.6(8) . .
C33 C32 H32A 120.2 . .
C31 C32 H32A 120.2 . .
C32 C33 C34 118.8(8) . .
C32 C33 H33A 120.6 . .
C34 C33 H33A 120.6 . .
N4 C34 C33 123.8(8) . .
N4 C34 H34A 118.1 . .
C33 C34 H34A 118.1 . .
N4 C35 C31 121.8(7) . .
N4 C35 C36 118.3(7) . .
C31 C35 C36 120.0(7) . .
N3 C36 C28 122.5(8) . .
N3 C36 C35 118.3(6) . .
C28 C36 C35 119.2(8) . .
N5 C37 C38 122.6(18) . .
N5 C37 H37A 118.7 . .
C38 C37 H37A 118.7 . .
C39 C38 C37 120.9(18) . .
C39 C38 H38A 119.5 . .
C37 C38 H38A 119.5 . .
C38 C39 C40 115.1(18) . .
C38 C39 H39A 122.4 . .
C40 C39 H39A 122.4 . .
C48 C40 C41 122(2) . .
C48 C40 C39 121.7(15) . .
C41 C40 C39 116(2) . .
C40 C41 C42 119.4(17) . .
C40 C41 H41A 120.3 . .
C42 C41 H41A 120.3 . .
C43 C42 C41 115.0(16) . .
C43 C42 H42A 122.5 . .
C41 C42 H42A 122.5 . .
C47 C43 C42 124(2) . .
C47 C43 C44 122(3) . .
C42 C43 C44 114(3) . .
C45 C44 C43 111(4) . .
C45 C44 H44A 124.3 . .
C43 C44 H44A 124.3 . .
C44 C45 C46 132(4) . .
C44 C45 H45A 114.3 . .
C46 C45 H45A 114.1 . .
N6 C46 C45 113(2) . .
N6 C46 H46A 123.3 . .
C45 C46 H46A 123.4 . .
C43 C47 N6 130.3(17) . .
C43 C47 C48 118.4(18) . .
N6 C47 C48 111.3(15) . .
C40 C48 N5 124.6(17) . .
C40 C48 C47 121.4(17) . .
N5 C48 C47 114.0(16) . .
N7 C49 C50 122.3(14) . .
N7 C49 H49A 118.9 . .
C50 C49 H49A 118.9 . .
C51 C50 C49 119.6(15) . .
C51 C50 H50A 120.2 . .
C49 C50 H50A 120.2 . .
C52 C51 C50 120.3(15) . .
C52 C51 H51A 119.9 . .
C50 C51 H51A 119.9 . .
C51 C52 C60 116.6(14) . .
C51 C52 C53 123.4(13) . .
C60 C52 C53 120.0(12) . .
C54 C53 C52 121.4(12) . .
C54 C53 H53A 119.3 . .
C52 C53 H53A 119.3 . .
C53 C54 C55 121.5(13) . .
C53 C54 H54A 119.2 . .
C55 C54 H54A 119.2 . .
C59 C55 C56 117.7(9) . .
C59 C55 C54 117.5(11) . .
C56 C55 C54 124.7(11) . .
C57 C56 C55 121.0(9) . .
C57 C56 H56A 119.5 . .
C55 C56 H56A 119.5 . .
C56 C57 C58 119.3(10) . .
C56 C57 H57A 120.4 . .
C58 C57 H57A 120.4 . .
N8 C58 C57 121.5(10) . .
N8 C58 H58A 119.3 . .
C57 C58 H58A 119.3 . .
N8 C59 C55 118.6(9) . .
N8 C59 C60 118.0(8) . .
C55 C59 C60 123.3(9) . .
N7 C60 C59 119.9(8) . .
N7 C60 C52 123.9(11) . .
C59 C60 C52 116.2(10) . .
C1 O1 Tb2 125.9(4) . .
C1 O1 Tb1 124.2(4) . .
Tb2 O1 Tb1 109.95(16) . .
S1 O2 Tb1 138.4(2) . .
S1 O4 O4W 118.5(3) . .
S3 O8 Tb2 140.1(3) . .
S3 O9 O5W 130.1(5) . .
C7 O11 Tb1 125.7(4) . .
C7 O11 Tb2 121.7(4) . .
Tb1 O11 Tb2 112.58(16) . .
S4 O12 Tb1 137.4(3) . .
S4 O14 O4W 119.1(3) . .
S5 O16 O9W 123.1(6) . .
S6 O18 Tb2 136.3(3) . .
S6 O20 O2W 126.6(3) . .
Tb1 O1W O5 121.7(3) . 2_645
Tb1 O1W O6W 124.7(3) . .
O5 O1W O6W 110.6(3) 2_645 .
Tb1 O1W O2W 53.41(15) . .
O5 O1W O2W 74.8(2) 2_645 .
O6W O1W O2W 170.8(3) . .
Tb1 O2W O10W 138.1(4) . 2_655
Tb1 O2W O20 116.7(2) . .
O10W O2W O20 102.9(3) 2_655 .
Tb1 O2W O1W 54.38(15) . .
O10W O2W O1W 113.9(3) 2_655 .
O20 O2W O1W 92.2(2) . .
Tb2 O3W O7W 110.4(3) . .
Tb2 O3W O11W 126.2(4) . .
O7W O3W O11W 111.2(4) . .
Tb2 O3W O4W 55.68(14) . .
O7W O3W O4W 72.3(3) . .
O11W O3W O4W 173.0(4) . .
Tb2 O4W O3W 53.95(14) . .
Tb2 O4W O4 118.8(2) . .
O3W O4W O4 171.9(2) . .
Tb2 O4W O14 117.0(2) . .
O3W O4W O14 86.9(2) . .
O4 O4W O14 100.6(2) . .
O5W O5W O9 105.2(5) 3_676 .
O5W O5W O6W 132.5(6) 3_676 2_655
O9 O5W O6W 112.4(4) . 2_655
O1W O6W O8W 121.7(4) . .
O3W O7W O6 127.2(4) . 2_545
O6W O8W O10W 170.6(5) . .
O16 O9W O4 108.9(4) . 2_545
O12W O11W O3W 132.2(9) 4_576 .
O13W O13W O3 122.7(19) 3_575 3_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O12 2.324(4) .
Tb1 O11 2.350(4) .
Tb1 O2W 2.361(5) .
Tb1 O2 2.365(4) .
Tb1 O1W 2.390(5) .
Tb1 O1 2.417(4) .
Tb1 N1 2.534(6) .
Tb1 N2 2.542(6) .
Tb1 Tb2 3.9432(9) .
Tb2 O18 2.306(4) .
Tb2 O8 2.335(4) .
Tb2 O3W 2.362(5) .
Tb2 O11 2.390(4) .
Tb2 O1 2.398(4) .
Tb2 O4W 2.413(4) .
Tb2 N4 2.531(6) .
Tb2 N3 2.578(6) .
S1 O3 1.437(5) .
S1 O4 1.454(5) .
S1 O2 1.466(4) .
S1 C2 1.771(6) .
S2 O7 1.406(6) .
S2 O5 1.425(6) .
S2 O6 1.460(7) .
S2 C4 1.770(7) .
S3 O9 1.431(6) .
S3 O10 1.451(6) .
S3 O8 1.457(5) .
S3 C6 1.781(6) .
S4 O13 1.438(5) .
S4 O14 1.448(5) .
S4 O12 1.473(5) .
S4 C8 1.768(6) .
S5 O17 1.403(6) .
S5 O15 1.407(8) .
S5 O16 1.441(8) .
S5 C10 1.766(7) .
S6 O19 1.430(5) .
S6 O20 1.445(6) .
S6 O18 1.475(5) .
S6 C12 1.763(6) .
N1 C13 1.341(9) .
N1 C24 1.365(9) .
N2 C22 1.336(9) .
N2 C23 1.364(9) .
N3 C25 1.326(10) .
N3 C36 1.350(10) .
N4 C34 1.338(9) .
N4 C35 1.367(9) .
N5 C37 1.35(2) .
N5 C48 1.372(19) .
N6 C47 1.362(17) .
N6 C46 1.45(2) .
N7 C49 1.335(13) .
N7 C60 1.338(12) .
N8 C58 1.316(11) .
N8 C59 1.373(10) .
C1 O1 1.331(7) .
C1 C6 1.402(8) .
C1 C2 1.406(8) .
C2 C3 1.383(8) .
C3 C4 1.390(9) .
C3 H3A 0.9300 .
C4 C5 1.379(9) .
C5 C6 1.385(9) .
C5 H5A 0.9300 .
C7 O11 1.340(7) .
C7 C12 1.406(8) .
C7 C8 1.415(8) .
C8 C9 1.389(8) .
C9 C10 1.382(9) .
C9 H9A 0.9300 .
C10 C11 1.383(9) .
C11 C12 1.391(8) .
C11 H11A 0.9300 .
C13 C14 1.389(10) .
C13 H13A 0.9300 .
C14 C15 1.368(12) .
C14 H14A 0.9300 .
C15 C16 1.389(12) .
C15 H15A 0.9300 .
C16 C24 1.421(10) .
C16 C17 1.435(11) .
C17 C18 1.335(13) .
C17 H17A 0.9300 .
C18 C19 1.430(12) .
C18 H18A 0.9300 .
C19 C20 1.398(12) .
C19 C23 1.410(9) .
C20 C21 1.363(13) .
C20 H20A 0.9300 .
C21 C22 1.411(10) .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 C24 1.422(10) .
C25 C26 1.404(12) .
C25 H25A 0.9300 .
C26 C27 1.336(14) .
C26 H26A 0.9300 .
C27 C28 1.419(13) .
C27 H27A 0.9300 .
C28 C36 1.405(10) .
C28 C29 1.421(14) .
C29 C30 1.342(15) .
C29 H29A 0.9300 .
C30 C31 1.431(12) .
C30 H30A 0.9300 .
C31 C32 1.398(12) .
C31 C35 1.412(10) .
C32 C33 1.361(12) .
C32 H32A 0.9300 .
C33 C34 1.398(11) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.430(11) .
C37 C38 1.44(2) .
C37 H37A 0.9300 .
C38 C39 1.35(2) .
C38 H38A 0.9300 .
C39 C40 1.44(2) .
C39 H39A 0.9300 .
C40 C48 1.320(18) .
C40 C41 1.34(2) .
C41 C42 1.53(3) .
C41 H41A 0.9300 .
C42 C43 1.42(2) .
C42 H42A 0.9300 .
C43 C47 1.300(18) .
C43 C44 1.42(4) .
C44 C45 1.10(9) .
C44 H44A 0.9300 .
C45 C46 1.58(4) .
C45 H45A 0.9300 .
C46 H46A 0.9300 .
C47 C48 1.492(19) .
C49 C50 1.39(2) .
C49 H49A 0.9300 .
C50 C51 1.37(2) .
C50 H50A 0.9300 .
C51 C52 1.36(2) .
C51 H51A 0.9300 .
C52 C60 1.425(13) .
C52 C53 1.43(2) .
C53 C54 1.33(2) .
C53 H53A 0.9300 .
C54 C55 1.421(15) .
C54 H54A 0.9300 .
C55 C59 1.398(12) .
C55 C56 1.406(14) .
C56 C57 1.344(14) .
C56 H56A 0.9300 .
C57 C58 1.366(13) .
C57 H57A 0.9300 .
C58 H58A 0.9300 .
C59 C60 1.422(13) .
O4 O4W 2.758(7) .
O9 O5W 2.790(10) .
O14 O4W 2.795(7) .
O16 O9W 2.749(16) .
O20 O2W 2.728(8) .
O1W O5 2.643(8) 2_645
O1W O6W 2.733(10) .
O1W O2W 2.800(8) .
O2W O10W 2.680(13) 2_655
O3W O7W 2.649(8) .
O3W O11W 2.683(11) .
O3W O4W 2.751(7) .
O5W O5W 2.717(19) 3_676
O5W O6W 2.804(13) 2_655
O6W O8W 2.762(14) .
O7W O6 2.734(10) 2_545
O8W O10W 2.764(15) .
O9W O4 2.778(11) 2_545
O11W O12W 2.65(2) 4_576
O13W O13W 2.55(6) 3_575
O13W O3 2.79(2) 3_575
