#------------------------------------------------------------------------------
#$Date: 2019-10-14 10:58:13 +0300 (Mon, 14 Oct 2019) $
#$Revision: 219331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/45/7234586.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_7234586
loop_
_publ_author_name
'Liang Li'
'Qiang Chen'
'Zhigang Niu'
'Xinhui Zhou'
'Tao Yang'
'Wei Huang'
_publ_section_title
;
 Lanthanide metal-organic frameworks assembled from a fluorene-based
 ligand: selective sensing of Pb2+ and Fe3+ ions
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1900
_journal_page_last               1905
_journal_paper_doi               10.1039/C5TC04320D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C118 H108 N4 O28 Tb4, 15(H2O)'
_chemical_formula_sum            'C118 H138 N4 O43 Tb4'
_chemical_formula_weight         2936.00
_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                92.929(3)
_cell_angle_beta                 103.548(3)
_cell_angle_gamma                112.494(3)
_cell_formula_units_Z            1
_cell_length_a                   11.4646(4)
_cell_length_b                   13.6288(5)
_cell_length_c                   23.7978(7)
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.1
_cell_volume                     3298.6(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26114
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_correction_T_min  0.8267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            whiteless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1478
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.607
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         11622
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0178P)²+31.3194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                9770
_reflns_number_total             11622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-1900.cif
_cod_data_source_block           Tb
_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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3298.61(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234586
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 0.37832(4) 0.30086(3) 0.517674(15) 0.02364(11) Uani 1 1 d . . .
Tb2 Tb 0.64148(4) -0.40528(3) 0.961627(16) 0.03054(12) Uani 1 1 d U . .
C1 C -0.2960(10) 0.4941(8) 0.0730(4) 0.047(2) Uani 1 1 d . . .
C2 C -0.2180(8) 0.4652(8) 0.1257(4) 0.040(2) Uani 1 1 d . . .
C3 C -0.2788(9) 0.3747(8) 0.1487(4) 0.047(2) Uani 1 1 d . . .
H3 H -0.3676 0.3316 0.1324 0.057 Uiso 1 1 calc R . .
C4 C -0.2070(8) 0.3480(7) 0.1965(4) 0.043(2) Uani 1 1 d . . .
H4 H -0.2466 0.2861 0.2118 0.052 Uiso 1 1 calc R . .
C5 C -0.0755(8) 0.4148(7) 0.2211(3) 0.0323(19) Uani 1 1 d . . .
C6 C 0.0199(8) 0.4102(7) 0.2728(3) 0.0320(19) Uani 1 1 d . . .
C7 C 0.0102(8) 0.3361(7) 0.3113(4) 0.041(2) Uani 1 1 d . . .
H7 H -0.0660 0.2737 0.3048 0.049 Uiso 1 1 calc R . .
C8 C 0.1153(8) 0.3565(6) 0.3592(4) 0.037(2) Uani 1 1 d . . .
H8 H 0.1091 0.3080 0.3857 0.045 Uiso 1 1 calc R . .
C9 C 0.2310(8) 0.4489(6) 0.3687(3) 0.0308(18) Uani 1 1 d . . .
C10 C 0.3425(8) 0.4719(6) 0.4216(3) 0.0305(18) Uani 1 1 d . . .
C11 C 0.2430(8) 0.5208(7) 0.3290(4) 0.035(2) Uani 1 1 d . . .
H11 H 0.3212 0.5808 0.3342 0.042 Uiso 1 1 calc R . .
C12 C 0.1364(8) 0.5014(7) 0.2816(3) 0.0327(19) Uani 1 1 d . . .
C13 C 0.1242(8) 0.5710(8) 0.2341(4) 0.043(2) Uani 1 1 d . . .
C14 C 0.2243(10) 0.5825(12) 0.1994(5) 0.079(4) Uani 1 1 d . . .
H14A H 0.2163 0.5128 0.1843 0.095 Uiso 1 1 d R . .
H14B H 0.3112 0.6224 0.2246 0.095 Uiso 1 1 d R . .
H14C H 0.2085 0.6203 0.1675 0.095 Uiso 1 1 d R . .
C15 C 0.1423(12) 0.6825(8) 0.2605(5) 0.077(4) Uani 1 1 d . . .
H15A H 0.1256 0.7221 0.2297 0.093 Uiso 1 1 d R . .
H15B H 0.2308 0.7202 0.2847 0.093 Uiso 1 1 d R . .
H15C H 0.0823 0.6752 0.2838 0.093 Uiso 1 1 d R . .
C16 C -0.0165(8) 0.5076(7) 0.1982(4) 0.038(2) Uani 1 1 d . . .
C17 C -0.0878(9) 0.5312(8) 0.1495(4) 0.049(3) Uani 1 1 d . . .
H17 H -0.0479 0.5913 0.1331 0.059 Uiso 1 1 calc R . .
C18 C -0.4441(9) -0.3384(7) 0.0771(4) 0.039(2) Uani 1 1 d . . .
C19 C -0.3752(8) -0.2756(7) 0.1375(4) 0.036(2) Uani 1 1 d . . .
C20 C -0.4264(9) -0.3038(7) 0.1832(4) 0.039(2) Uani 1 1 d . . .
H20 H -0.5080 -0.3608 0.1763 0.047 Uiso 1 1 calc R . .
C21 C -0.3605(9) -0.2501(7) 0.2397(4) 0.039(2) Uani 1 1 d . . .
H21 H -0.3963 -0.2709 0.2706 0.047 Uiso 1 1 calc R . .
C22 C -0.2390(8) -0.1639(6) 0.2490(4) 0.0327(19) Uani 1 1 d . . .
C23 C -0.1478(8) -0.0927(7) 0.3027(3) 0.0319(18) Uani 1 1 d . . .
C24 C -0.1531(8) -0.0935(7) 0.3606(4) 0.037(2) Uani 1 1 d . . .
H24 H -0.2238 -0.1442 0.3704 0.044 Uiso 1 1 calc R . .
C25 C -0.0502(8) -0.0167(7) 0.4026(4) 0.036(2) Uani 1 1 d . . .
H25 H -0.0529 -0.0147 0.4414 0.044 Uiso 1 1 calc R . .
C26 C 0.0577(8) 0.0580(7) 0.3891(3) 0.0330(19) Uani 1 1 d . . .
C27 C 0.1713(8) 0.1403(6) 0.4363(4) 0.0307(18) Uani 1 1 d . . .
C28 C 0.0633(8) 0.0571(7) 0.3317(4) 0.0339(19) Uani 1 1 d . . .
H28 H 0.1354 0.1068 0.3224 0.041 Uiso 1 1 calc R . .
C29 C -0.0391(8) -0.0183(7) 0.2887(3) 0.0321(18) Uani 1 1 d . . .
C30 C -0.0545(8) -0.0354(7) 0.2230(4) 0.038(2) Uani 1 1 d . . .
C31 C 0.0553(10) -0.0638(10) 0.2107(5) 0.065(3) Uani 1 1 d . . .
H31A H 0.0599 -0.1221 0.2307 0.078 Uiso 1 1 d R . .
H31B H 0.1376 -0.0023 0.2244 0.078 Uiso 1 1 d R . .
H31C H 0.0372 -0.0849 0.1694 0.078 Uiso 1 1 d R . .
C32 C -0.0540(11) 0.0633(8) 0.1953(5) 0.061(3) Uani 1 1 d . . .
H32A H -0.0753 0.0464 0.1535 0.073 Uiso 1 1 d R . .
H32B H 0.0312 0.1213 0.2096 0.073 Uiso 1 1 d R . .
H32C H -0.1184 0.0841 0.2055 0.073 Uiso 1 1 d R . .
C33 C -0.1877(8) -0.1312(7) 0.2025(4) 0.0343(19) Uani 1 1 d . . .
C34 C -0.2544(8) -0.1865(6) 0.1462(3) 0.0325(19) Uani 1 1 d . . .
H34 H -0.2202 -0.1652 0.1149 0.039 Uiso 1 1 calc R . .
C35 C 0.4632(8) 0.1640(7) 0.5819(3) 0.0304(18) Uani 1 1 d . . .
C36 C 0.4984(8) 0.0834(6) 0.6152(3) 0.0309(18) Uani 1 1 d . . .
C37 C 0.5345(9) 0.0099(7) 0.5887(4) 0.038(2) Uani 1 1 d . . .
H37 H 0.5382 0.0116 0.5501 0.045 Uiso 1 1 calc R . .
C38 C 0.5647(9) -0.0648(7) 0.6185(4) 0.038(2) Uani 1 1 d . . .
H38 H 0.5893 -0.1131 0.6005 0.045 Uiso 1 1 calc R . .
C39 C 0.5579(8) -0.0672(6) 0.6761(3) 0.0299(18) Uani 1 1 d . . .
C40 C 0.5813(8) -0.1373(7) 0.7178(4) 0.0335(19) Uani 1 1 d . . .
C41 C 0.6166(9) -0.2236(7) 0.7127(4) 0.039(2) Uani 1 1 d . . .
H41 H 0.6290 -0.2465 0.6779 0.047 Uiso 1 1 calc R . .
C42 C 0.6328(9) -0.2743(7) 0.7609(4) 0.042(2) Uani 1 1 d . . .
H42 H 0.6585 -0.3309 0.7580 0.050 Uiso 1 1 calc R . .
C43 C 0.6131(8) -0.2459(7) 0.8122(3) 0.0345(19) Uani 1 1 d . . .
C44 C 0.6274(9) -0.3007(7) 0.8644(4) 0.039(2) Uani 1 1 d . . .
C45 C 0.5771(8) -0.1573(7) 0.8171(4) 0.036(2) Uani 1 1 d . . .
H45 H 0.5653 -0.1348 0.8521 0.044 Uiso 1 1 calc R . .
C46 C 0.5598(8) -0.1051(7) 0.7698(4) 0.0325(19) Uani 1 1 d . . .
C47 C 0.5182(8) -0.0126(6) 0.7645(3) 0.0311(18) Uani 1 1 d . . .
C48 C 0.6143(11) 0.0859(8) 0.8101(4) 0.050(3) Uani 1 1 d . . .
H48A H 0.6201 0.0670 0.8487 0.060 Uiso 1 1 d R . .
H48B H 0.5834 0.1422 0.8068 0.060 Uiso 1 1 d R . .
H48C H 0.6994 0.1103 0.8033 0.060 Uiso 1 1 d R . .
C49 C 0.3776(10) -0.0462(9) 0.7705(5) 0.052(3) Uani 1 1 d . . .
H49A H 0.3198 -0.1107 0.7434 0.062 Uiso 1 1 d R . .
H49B H 0.3491 0.0103 0.7618 0.062 Uiso 1 1 d R . .
H49C H 0.3764 -0.0590 0.8097 0.062 Uiso 1 1 d R . .
C50 C 0.5227(8) 0.0064(7) 0.7029(3) 0.0300(18) Uani 1 1 d . . .
C51 C 0.4932(8) 0.0820(6) 0.6726(3) 0.0305(18) Uani 1 1 d . . .
H51 H 0.4702 0.1312 0.6907 0.037 Uiso 1 1 calc R . .
C52 C 0.1103(13) 0.4314(14) 0.5376(8) 0.114(5) Uani 1 1 d U . .
H52A H 0.0259 0.3784 0.5375 0.137 Uiso 1 1 d R . .
H52B H 0.1255 0.4219 0.5001 0.137 Uiso 1 1 d R . .
H52C H 0.1126 0.5019 0.5456 0.137 Uiso 1 1 d R . .
C53 C 0.2200(13) 0.4190(10) 0.5857(6) 0.073(3) Uani 1 1 d U . .
C54 C 0.201(3) 0.5503(17) 0.6500(10) 0.211(12) Uani 1 1 d U . .
H54A H 0.2398 0.6164 0.6357 0.254 Uiso 1 1 d R . .
H54B H 0.2238 0.5635 0.6920 0.254 Uiso 1 1 d R . .
H54C H 0.1068 0.5221 0.6347 0.254 Uiso 1 1 d R . .
C55 C 0.364(3) 0.4628(15) 0.6783(7) 0.172(10) Uani 1 1 d U . .
H55A H 0.3271 0.3993 0.6951 0.206 Uiso 1 1 d R . .
H55B H 0.4048 0.5245 0.7085 0.206 Uiso 1 1 d R . .
H55C H 0.4281 0.4568 0.6604 0.206 Uiso 1 1 d R . .
C56 C 0.8046(16) 0.1710(14) 0.4240(9) 0.126(7) Uani 1 1 d D . .
H56A H 0.8970 0.1919 0.4294 0.151 Uiso 1 1 d R . .
H56B H 0.7671 0.1878 0.3873 0.151 Uiso 1 1 d R . .
H56C H 0.7631 0.0951 0.4242 0.151 Uiso 1 1 d R . .
C57 C 0.7775(15) 0.2335(14) 0.4729(10) 0.132(9) Uani 1 1 d D . .
C58 C 0.7909(18) 0.2769(17) 0.5698(8) 0.133(8) Uani 1 1 d . . .
H58A H 0.7575 0.3276 0.5543 0.160 Uiso 1 1 d R . .
H58B H 0.8748 0.3147 0.5978 0.160 Uiso 1 1 d R . .
H58C H 0.7308 0.2295 0.5885 0.160 Uiso 1 1 d R . .
C59 C 0.856(2) 0.1300(18) 0.5342(13) 0.215(15) Uani 1 1 d . . .
H59A H 0.7975 0.0640 0.5085 0.258 Uiso 1 1 d R . .
H59B H 0.8584 0.1200 0.5740 0.258 Uiso 1 1 d R . .
H59C H 0.9427 0.1505 0.5293 0.258 Uiso 1 1 d R . .
N1 N 0.8043(16) 0.2097(17) 0.5161(13) 0.171(11) Uani 1 1 d . . .
N2 N 0.2495(17) 0.4749(10) 0.6312(6) 0.112(4) Uani 1 1 d U . .
O1 O -0.2341(7) 0.5514(6) 0.0422(3) 0.063(2) Uani 1 1 d . . .
O2 O -0.4183(6) 0.4575(6) 0.0630(3) 0.0568(19) Uani 1 1 d . . .
O3 O 0.4514(5) 0.5449(5) 0.4234(3) 0.0434(16) Uani 1 1 d . . .
O4 O 0.3207(5) 0.4211(4) 0.4636(2) 0.0323(13) Uani 1 1 d . . .
O5 O -0.3858(7) -0.3131(5) 0.0376(3) 0.0529(18) Uani 1 1 d . . .
O6 O -0.5570(6) -0.4135(5) 0.0700(3) 0.0458(16) Uani 1 1 d . . .
O7 O 0.2717(5) 0.1986(4) 0.4223(2) 0.0333(13) Uani 1 1 d . . .
O8 O 0.1634(6) 0.1509(5) 0.4882(3) 0.0463(16) Uani 1 1 d . . .
O9 O 0.4601(6) 0.1610(5) 0.5284(2) 0.0417(15) Uani 1 1 d . . .
O10 O 0.4343(6) 0.2314(5) 0.6072(2) 0.0366(14) Uani 1 1 d . . .
O11 O 0.6318(8) -0.3911(5) 0.8588(3) 0.0558(19) Uani 1 1 d . . .
O12 O 0.6320(8) -0.2573(5) 0.9138(3) 0.0547(19) Uani 1 1 d . . .
O13 O 0.5421(6) 0.3589(5) 0.4644(3) 0.0440(15) Uani 1 1 d . . .
O14 O 0.2675(7) 0.3562(6) 0.5730(3) 0.0490(16) Uani 1 1 d . . .
O15 O 0.7368(10) 0.3045(8) 0.4594(6) 0.105(4) Uani 1 1 d . . .
O16 O 0.0000 0.5000 0.0000 0.47(3) Uani 1 2 d SU . .
O17 O 0.876(5) 0.960(4) 0.977(2) 0.29(2) Uani 0.50 1 d PU . .
O18 O 0.463(7) 0.050(6) 0.993(4) 0.39(4) Uani 0.50 1 d P . .
O19 O 0.846(4) -0.430(2) 0.9356(15) 0.42(2) Uani 1 1 d DU . .
O20 O 0.8600(13) -0.2911(13) 0.9740(6) 0.156(5) Uani 1 1 d DU . .
O21 O 0.011(3) 0.708(3) 0.922(3) 0.46(3) Uani 1 1 d . . .
O22 O 0.038(3) 0.790(3) 0.0549(14) 0.43(2) Uani 1 1 d . . .
O23 O 0.119(8) 0.736(4) 0.9934(14) 0.65(5) Uani 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'
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'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_3
O14 Tb1 O4 77.9(2) . .
O14 Tb1 O3 79.0(2) . 2_666
O4 Tb1 O3 84.93(19) . 2_666
O14 Tb1 O7 122.2(2) . .
O4 Tb1 O7 77.09(19) . .
O3 Tb1 O7 147.5(2) 2_666 .
O14 Tb1 O13 145.1(2) . .
O4 Tb1 O13 77.3(2) . .
O3 Tb1 O13 74.7(2) 2_666 .
O7 Tb1 O13 75.0(2) . .
O14 Tb1 O10 79.2(2) . .
O4 Tb1 O10 154.1(2) . .
O3 Tb1 O10 78.8(2) 2_666 .
O7 Tb1 O10 126.2(2) . .
O13 Tb1 O10 116.9(2) . .
O14 Tb1 O9 129.8(2) . .
O4 Tb1 O9 151.5(2) . .
O3 Tb1 O9 105.0(2) 2_666 .
O7 Tb1 O9 80.93(19) . .
O13 Tb1 O9 79.7(2) . .
O10 Tb1 O9 53.85(19) . .
O14 Tb1 O8 78.7(2) . .
O4 Tb1 O8 97.3(2) . .
O3 Tb1 O8 156.6(2) 2_666 .
O7 Tb1 O8 54.24(19) . .
O13 Tb1 O8 128.5(2) . .
O10 Tb1 O8 90.1(2) . .
O9 Tb1 O8 84.2(2) . .
O14 Tb1 C27 100.7(2) . .
O4 Tb1 C27 86.3(2) . .
O3 Tb1 C27 171.1(2) 2_666 .
O7 Tb1 C27 27.0(2) . .
O13 Tb1 C27 101.8(2) . .
O10 Tb1 C27 109.9(2) . .
O9 Tb1 C27 82.2(2) . .
O8 Tb1 C27 27.2(2) . .
O14 Tb1 C35 104.4(2) . .
O4 Tb1 C35 176.4(2) . .
O3 Tb1 C35 92.8(2) 2_666 .
O7 Tb1 C35 103.7(2) . .
O13 Tb1 C35 99.5(2) . .
O10 Tb1 C35 26.9(2) . .
O9 Tb1 C35 27.0(2) . .
O8 Tb1 C35 85.9(2) . .
C27 Tb1 C35 95.9(2) . .
O6 Tb2 O2 75.5(2) 2_546 2_556
O6 Tb2 O5 129.7(2) 2_546 1_656
O2 Tb2 O5 77.6(3) 2_556 1_656
O6 Tb2 O20 123.6(5) 2_546 .
O2 Tb2 O20 157.0(4) 2_556 .
O5 Tb2 O20 95.5(5) 1_656 .
O6 Tb2 O1 82.9(2) 2_546 1_646
O2 Tb2 O1 125.6(3) 2_556 1_646
O5 Tb2 O1 79.4(3) 1_656 1_646
O20 Tb2 O1 73.3(4) . 1_646
O6 Tb2 O12 132.8(2) 2_546 .
O2 Tb2 O12 81.9(3) 2_556 .
O5 Tb2 O12 83.2(2) 1_656 .
O20 Tb2 O12 75.4(4) . .
O1 Tb2 O12 142.3(3) 1_646 .
O6 Tb2 O11 84.2(2) 2_546 .
O2 Tb2 O11 88.3(3) 2_556 .
O5 Tb2 O11 136.4(2) 1_656 .
O20 Tb2 O11 81.7(4) . .
O1 Tb2 O11 138.7(3) 1_646 .
O12 Tb2 O11 53.8(2) . .
O6 Tb2 O19 77.9(6) 2_546 .
O2 Tb2 O19 146.8(7) 2_556 .
O5 Tb2 O19 135.4(7) 1_656 .
O20 Tb2 O19 46.0(5) . .
O1 Tb2 O19 69.4(8) 1_646 .
O12 Tb2 O19 102.5(8) . .
O11 Tb2 O19 69.6(8) . .
O6 Tb2 C44 108.7(2) 2_546 .
O2 Tb2 C44 84.1(3) 2_556 .
O5 Tb2 C44 109.9(3) 1_656 .
O20 Tb2 C44 77.6(4) . .
O1 Tb2 C44 150.2(3) 1_646 .
O12 Tb2 C44 27.1(2) . .
O11 Tb2 C44 26.8(2) . .
O19 Tb2 C44 85.9(8) . .
O1 C1 O2 124.0(8) . .
O1 C1 C2 117.6(9) . .
O2 C1 C2 118.4(9) . .
C17 C2 C3 121.4(8) . .
C17 C2 C1 118.7(8) . .
C3 C2 C1 119.9(8) . .
C2 C3 C4 119.7(8) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 119.1(8) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C16 120.3(7) . .
C4 C5 C6 130.7(8) . .
C16 C5 C6 108.9(7) . .
C7 C6 C12 120.2(7) . .
C7 C6 C5 131.7(7) . .
C12 C6 C5 108.1(7) . .
C8 C7 C6 118.9(8) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 C9 121.0(7) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C11 C9 C8 120.3(7) . .
C11 C9 C10 119.2(7) . .
C8 C9 C10 120.5(7) . .
O3 C10 O4 123.4(7) . .
O3 C10 C9 118.1(7) . .
O4 C10 C9 118.3(7) . .
C12 C11 C9 118.7(7) . .
C12 C11 H11 120.7 . .
C9 C11 H11 120.7 . .
C11 C12 C6 120.9(7) . .
C11 C12 C13 128.1(7) . .
C6 C12 C13 111.0(6) . .
C16 C13 C12 101.1(7) . .
C16 C13 C14 113.3(8) . .
C12 C13 C14 111.0(8) . .
C16 C13 C15 110.4(8) . .
C12 C13 C15 111.1(8) . .
C14 C13 C15 109.8(9) . .
C13 C14 H14A 110.2 . .
C13 C14 H14B 109.1 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.1 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.4 . .
C13 C15 H15B 109.2 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.7 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C5 119.9(8) . .
C17 C16 C13 129.2(8) . .
C5 C16 C13 110.9(7) . .
C2 C17 C16 119.5(9) . .
C2 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
O5 C18 O6 125.3(8) . .
O5 C18 C19 117.9(8) . .
O6 C18 C19 116.8(8) . .
C20 C19 C34 120.3(8) . .
C20 C19 C18 121.3(8) . .
C34 C19 C18 118.5(8) . .
C19 C20 C21 121.9(8) . .
C19 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C20 C21 C22 118.3(8) . .
C20 C21 H21 120.9 . .
C22 C21 H21 120.9 . .
C33 C22 C21 120.6(8) . .
C33 C22 C23 108.5(7) . .
C21 C22 C23 130.9(8) . .
C24 C23 C29 120.8(7) . .
C24 C23 C22 130.5(8) . .
C29 C23 C22 108.6(7) . .
C25 C24 C23 117.5(8) . .
C25 C24 H24 121.2 . .
C23 C24 H24 121.2 . .
C24 C25 C26 122.1(8) . .
C24 C25 H25 118.9 . .
C26 C25 H25 118.9 . .
C28 C26 C25 120.0(7) . .
C28 C26 C27 118.8(7) . .
C25 C26 C27 121.2(7) . .
O7 C27 O8 121.3(7) . .
O7 C27 C26 118.3(7) . .
O8 C27 C26 120.4(7) . .
O7 C27 Tb1 59.4(4) . .
O8 C27 Tb1 62.0(4) . .
C26 C27 Tb1 176.1(6) . .
C29 C28 C26 119.1(8) . .
C29 C28 H28 120.5 . .
C26 C28 H28 120.5 . .
C28 C29 C23 120.5(8) . .
C28 C29 C30 128.5(8) . .
C23 C29 C30 111.0(7) . .
C32 C30 C29 112.2(8) . .
C32 C30 C33 112.6(8) . .
C29 C30 C33 100.4(6) . .
C32 C30 C31 109.1(9) . .
C29 C30 C31 110.7(8) . .
C33 C30 C31 111.6(8) . .
C30 C31 H31A 109.2 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.7 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.8 . .
C30 C32 H32B 109.7 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 108.9 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C22 120.4(8) . .
C34 C33 C30 128.1(8) . .
C22 C33 C30 111.5(7) . .
C33 C34 C19 118.6(8) . .
C33 C34 H34 120.7 . .
C19 C34 H34 120.7 . .
O10 C35 O9 120.9(7) . .
O10 C35 C36 119.8(7) . .
O9 C35 C36 119.2(8) . .
O10 C35 Tb1 60.5(4) . .
O9 C35 Tb1 60.5(4) . .
C36 C35 Tb1 175.6(6) . .
C51 C36 C37 119.9(7) . .
C51 C36 C35 119.2(7) . .
C37 C36 C35 120.9(7) . .
C38 C37 C36 121.2(8) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
C37 C38 C39 118.9(8) . .
C37 C38 H38 120.5 . .
C39 C38 H38 120.5 . .
C38 C39 C50 120.0(7) . .
C38 C39 C40 131.4(8) . .
C50 C39 C40 108.6(7) . .
C41 C40 C46 120.7(8) . .
C41 C40 C39 131.5(8) . .
C46 C40 C39 107.8(7) . .
C42 C41 C40 117.9(9) . .
C42 C41 H41 121.0 . .
C40 C41 H41 121.0 . .
C43 C42 C41 123.5(8) . .
C43 C42 H42 118.3 . .
C41 C42 H42 118.3 . .
C42 C43 C45 118.2(8) . .
C42 C43 C44 124.4(8) . .
C45 C43 C44 117.4(8) . .
O11 C44 O12 120.3(8) . .
O11 C44 C43 119.5(8) . .
O12 C44 C43 120.1(8) . .
O11 C44 Tb2 61.3(5) . .
O12 C44 Tb2 59.0(4) . .
C43 C44 Tb2 177.2(6) . .
C46 C45 C43 119.8(8) . .
C46 C45 H45 120.1 . .
C43 C45 H45 120.1 . .
C45 C46 C40 119.9(8) . .
C45 C46 C47 128.7(8) . .
C40 C46 C47 111.4(7) . .
C46 C47 C50 101.1(7) . .
C46 C47 C48 111.2(7) . .
C50 C47 C48 112.0(7) . .
C46 C47 C49 110.8(7) . .
C50 C47 C49 110.9(7) . .
C48 C47 C49 110.5(8) . .
C47 C48 H48A 109.6 . .
C47 C48 H48B 109.3 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.2 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.8 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C51 C50 C39 120.6(7) . .
C51 C50 C47 128.3(8) . .
C39 C50 C47 111.0(7) . .
C36 C51 C50 119.3(8) . .
C36 C51 H51 120.4 . .
C50 C51 H51 120.4 . .
C53 C52 H52A 110.0 . .
C53 C52 H52B 109.2 . .
H52A C52 H52B 109.5 . .
C53 C52 H52C 109.2 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N2 C53 O14 127.6(16) . .
N2 C53 C52 113.8(15) . .
O14 C53 C52 118.6(13) . .
N2 C54 H54A 108.7 . .
N2 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N2 C54 H54C 110.2 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N2 C55 H55A 108.7 . .
N2 C55 H55B 109.4 . .
H55A C55 H55B 109.5 . .
N2 C55 H55C 110.3 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 H56A 111.6 . .
C57 C56 H56B 107.1 . .
H56A C56 H56B 109.5 . .
C57 C56 H56C 109.7 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N1 C57 O15 130(2) . .
N1 C57 C56 112(2) . .
O15 C57 C56 118.2(19) . .
N1 C58 H58A 107.7 . .
N1 C58 H58B 110.6 . .
H58A C58 H58B 109.5 . .
N1 C58 H58C 110.1 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N1 C59 H59A 105.6 . .
N1 C59 H59B 112.3 . .
H59A C59 H59B 109.5 . .
N1 C59 H59C 110.4 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C57 N1 C59 131(3) . .
C57 N1 C58 115(2) . .
C59 N1 C58 113(2) . .
C53 N2 C54 132(2) . .
C53 N2 C55 112.4(14) . .
C54 N2 C55 116.0(17) . .
C1 O1 Tb2 116.4(6) . 1_464
C1 O2 Tb2 173.7(7) . 2_556
C10 O3 Tb1 142.8(6) . 2_666
C10 O4 Tb1 142.2(6) . .
C18 O5 Tb2 135.7(6) . 1_454
C18 O6 Tb2 132.8(6) . 2_546
C27 O7 Tb1 93.6(5) . .
C27 O8 Tb1 90.8(5) . .
C35 O9 Tb1 92.5(5) . .
C35 O10 Tb1 92.6(4) . .
C44 O11 Tb2 91.9(5) . .
C44 O12 Tb2 93.9(5) . .
C53 O14 Tb1 151.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O14 2.310(6) .
Tb1 O4 2.329(5) .
Tb1 O3 2.340(6) 2_666
Tb1 O7 2.378(5) .
Tb1 O13 2.416(6) .
Tb1 O10 2.425(5) .
Tb1 O9 2.425(6) .
Tb1 O8 2.435(6) .
Tb1 C27 2.759(8) .
Tb1 C35 2.783(8) .
Tb2 O6 2.290(6) 2_546
Tb2 O2 2.293(6) 2_556
Tb2 O5 2.297(7) 1_656
Tb2 O20 2.326(13) .
Tb2 O1 2.354(6) 1_646
Tb2 O12 2.392(6) .
Tb2 O11 2.443(6) .
Tb2 O19 2.69(4) .
Tb2 C44 2.783(8) .
C1 O1 1.236(12) .
C1 O2 1.252(11) .
C1 C2 1.524(11) .
C2 C17 1.373(12) .
C2 C3 1.377(13) .
C3 C4 1.392(12) .
C3 H3 0.9300 .
C4 C5 1.387(11) .
C4 H4 0.9300 .
C5 C16 1.393(11) .
C5 C6 1.466(10) .
C6 C7 1.388(11) .
C6 C12 1.394(11) .
C7 C8 1.378(11) .
C7 H7 0.9300 .
C8 C9 1.396(11) .
C8 H8 0.9300 .
C9 C11 1.387(11) .
C9 C10 1.488(10) .
C10 O3 1.253(10) .
C10 O4 1.263(9) .
C11 C12 1.384(10) .
C11 H11 0.9300 .
C12 C13 1.527(11) .
C13 C16 1.514(11) .
C13 C14 1.531(15) .
C13 C15 1.533(15) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.381(11) .
C17 H17 0.9300 .
C18 O5 1.266(11) .
C18 O6 1.271(10) .
C18 C19 1.499(12) .
C19 C20 1.357(12) .
C19 C34 1.411(11) .
C20 C21 1.384(12) .
C20 H20 0.9300 .
C21 C22 1.395(11) .
C21 H21 0.9300 .
C22 C33 1.388(12) .
C22 C23 1.461(11) .
C23 C24 1.395(12) .
C23 C29 1.397(11) .
C24 C25 1.372(12) .
C24 H24 0.9300 .
C25 C26 1.388(12) .
C25 H25 0.9300 .
C26 C28 1.382(11) .
C26 C27 1.511(11) .
C27 O7 1.255(10) .
C27 O8 1.263(10) .
C28 C29 1.375(11) .
C28 H28 0.9300 .
C29 C30 1.527(11) .
C30 C32 1.527(14) .
C30 C33 1.528(11) .
C30 C31 1.534(14) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.385(11) .
C34 H34 0.9300 .
C35 O10 1.260(10) .
C35 O9 1.264(9) .
C35 C36 1.509(10) .
C36 C51 1.381(11) .
C36 C37 1.395(12) .
C37 C38 1.375(11) .
C37 H37 0.9300 .
C38 C39 1.393(11) .
C38 H38 0.9300 .
C39 C50 1.393(11) .
C39 C40 1.462(11) .
C40 C41 1.391(12) .
C40 C46 1.396(12) .
C41 C42 1.380(12) .
C41 H41 0.9300 .
C42 C43 1.357(12) .
C42 H42 0.9300 .
C43 C45 1.424(12) .
C43 C44 1.490(11) .
C44 O11 1.254(11) .
C44 O12 1.269(11) .
C45 C46 1.379(11) .
C45 H45 0.9300 .
C46 C47 1.511(11) .
C47 C50 1.512(11) .
C47 C48 1.533(12) .
C47 C49 1.541(12) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.388(11) .
C51 H51 0.9300 .
C52 C53 1.56(2) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 N2 1.190(17) .
C53 O14 1.235(14) .
C54 N2 1.44(2) .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 N2 1.58(2) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 C57 1.564(10) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 N1 1.10(2) .
C57 O15 1.25(2) .
C58 N1 1.60(3) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 N1 1.46(2) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
O1 Tb2 2.354(6) 1_464
O2 Tb2 2.293(6) 2_556
O3 Tb1 2.340(6) 2_666
O5 Tb2 2.297(7) 1_454
O6 Tb2 2.290(6) 2_546
O21 O23 1.77(5) .
