#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:20:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179964 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/58/7025872.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_7025872
loop_
_publ_author_name
'Deng, Zhao-Peng'
'Kang, Wei'
'Huo, Li-Hua'
'Zhao, Hui'
'Gao, Shan'
_publ_section_title
;
 Rare-earth organic frameworks involving three types of architecture tuned
 by the lanthanide contraction effect: hydrothermal syntheses, structures
 and luminescence.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6276
_journal_page_last               6284
_journal_paper_doi               10.1039/c0dt00031k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C20 H22 N12 O12 Tb2'
_chemical_formula_sum            'C20 H22 N12 O12 Tb2'
_chemical_formula_weight         940.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.766(2)
_cell_length_b                   11.389(2)
_cell_length_c                   24.751(5)
_cell_measurement_reflns_used    14866
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.05
_cell_volume                     2747.2(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25380
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.194
_exptl_absorpt_correction_T_max  0.5516
_exptl_absorpt_correction_T_min  0.3945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.992
_refine_diff_density_min         -3.340
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6306
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0417
_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)+(0.0215P)²+1.9187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                5510
_reflns_number_total             6306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00031k.txt
_cod_data_source_block           complex7
_cod_original_cell_volume        2747.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7025872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Tb1 Tb 0.639827(17) 0.267509(16) 0.244855(7) 0.01239(7) Uani 1 1 d .
Tb2 Tb 0.358339(17) 0.483865(16) 0.260559(7) 0.01240(7) Uani 1 1 d .
O1 O 0.8199(3) 0.1411(2) 0.21996(12) 0.0222(6) Uani 1 1 d .
O1W O 0.8425(3) 0.3792(3) 0.27332(13) 0.0240(7) Uani 1 1 d D
H1O1 H 0.903(3) 0.354(3) 0.2962(15) 0.036 Uiso 1 1 d D
H1O2 H 0.872(4) 0.436(3) 0.2552(16) 0.036 Uiso 1 1 d D
O2W O 0.1510(3) 0.3772(3) 0.23552(12) 0.0240(7) Uani 1 1 d D
H2O1 H 0.130(4) 0.313(3) 0.2507(17) 0.036 Uiso 1 1 d D
H2O2 H 0.090(4) 0.394(3) 0.2106(15) 0.036 Uiso 1 1 d D
O2 O 0.9977(3) 0.0890(2) 0.17314(11) 0.0206(6) Uani 1 1 d .
O3 O 0.6087(3) 0.0798(2) 0.28626(11) 0.0184(6) Uani 1 1 d .
O4 O 0.4995(3) -0.0112(2) 0.34994(12) 0.0244(7) Uani 1 1 d .
O5 O 0.1819(3) 0.6153(2) 0.28398(11) 0.0220(6) Uani 1 1 d .
O6 O -0.0036(3) 0.6648(2) 0.32604(11) 0.0220(6) Uani 1 1 d .
O7 O 0.3879(3) 0.6690(2) 0.21528(10) 0.0182(6) Uani 1 1 d .
O8 O 0.4895(3) 0.7566(3) 0.14860(12) 0.0260(7) Uani 1 1 d .
O9 O 0.5678(3) 0.4506(2) 0.22536(11) 0.0164(6) Uani 1 1 d D
H9O H 0.617(4) 0.510(3) 0.2333(17) 0.025 Uiso 1 1 d D
O10 O 0.4280(3) 0.2990(2) 0.27967(11) 0.0169(6) Uani 1 1 d D
H10O H 0.375(4) 0.241(3) 0.2746(19) 0.025 Uiso 1 1 d D
N1 N 0.7438(3) 0.3056(3) 0.15076(13) 0.0157(7) Uani 1 1 d .
N2 N 0.8518(4) 0.3289(3) 0.05065(14) 0.0253(8) Uani 1 1 d .
N3 N 1.0045(4) 0.1805(4) 0.07115(16) 0.0367(10) Uani 1 1 d .
H3A H 1.0353 0.1896 0.0397 0.044 Uiso 1 1 calc R
H3B H 1.0395 0.1279 0.0928 0.044 Uiso 1 1 calc R
N4 N 0.6774(4) 0.2592(3) 0.35151(14) 0.0184(7) Uani 1 1 d .
N5 N 0.6115(4) 0.2667(3) 0.45903(15) 0.0277(9) Uani 1 1 d .
N6 N 0.4918(4) 0.0947(3) 0.44824(15) 0.0338(10) Uani 1 1 d .
H6A H 0.4689 0.1019 0.4811 0.041 Uiso 1 1 calc R
H6B H 0.4636 0.0353 0.4292 0.041 Uiso 1 1 calc R
N7 N 0.2544(3) 0.4563(3) 0.35639(13) 0.0164(7) Uani 1 1 d .
N8 N 0.1416(4) 0.4427(3) 0.45644(15) 0.0292(9) Uani 1 1 d .
N9 N -0.0151(5) 0.5855(4) 0.43043(16) 0.0425(11) Uani 1 1 d .
H9A H -0.0479 0.5793 0.4617 0.051 Uiso 1 1 calc R
H9B H -0.0504 0.6349 0.4072 0.051 Uiso 1 1 calc R
N10 N 0.3192(4) 0.4840(3) 0.15498(13) 0.0171(7) Uani 1 1 d .
N11 N 0.3828(4) 0.4642(3) 0.04792(14) 0.0256(8) Uani 1 1 d .
N12 N 0.4886(4) 0.6431(3) 0.05152(15) 0.0345(10) Uani 1 1 d .
H12A H 0.5090 0.6328 0.0186 0.041 Uiso 1 1 calc R
H12B H 0.5133 0.7064 0.0684 0.041 Uiso 1 1 calc R
C1 C 0.8453(4) 0.2358(3) 0.13705(16) 0.0159(8) Uani 1 1 d .
C2 C 0.9019(4) 0.2483(3) 0.08650(16) 0.0187(8) Uani 1 1 d .
C3 C 0.7510(5) 0.3970(4) 0.06558(17) 0.0252(9) Uani 1 1 d .
H3 H 0.7156 0.4537 0.0415 0.030 Uiso 1 1 calc R
C4 C 0.6964(4) 0.3873(3) 0.11539(17) 0.0210(9) Uani 1 1 d .
H4 H 0.6265 0.4376 0.1245 0.025 Uiso 1 1 calc R
C5 C 0.8914(4) 0.1482(3) 0.18016(15) 0.0153(8) Uani 1 1 d .
C6 C 0.6080(4) 0.1706(3) 0.37261(15) 0.0160(8) Uani 1 1 d .
C7 C 0.5708(4) 0.1756(4) 0.42697(16) 0.0207(9) Uani 1 1 d .
C8 C 0.6829(5) 0.3507(4) 0.43660(19) 0.0319(11) Uani 1 1 d .
H8 H 0.7124 0.4142 0.4579 0.038 Uiso 1 1 calc R
C9 C 0.7150(5) 0.3485(4) 0.38388(18) 0.0277(10) Uani 1 1 d .
H9 H 0.7641 0.4106 0.3702 0.033 Uiso 1 1 calc R
C10 C 0.5671(4) 0.0712(3) 0.33382(15) 0.0149(8) Uani 1 1 d .
C11 C 0.1510(4) 0.5254(3) 0.36750(15) 0.0150(8) Uani 1 1 d .
C12 C 0.0918(5) 0.5180(4) 0.41777(17) 0.0225(9) Uani 1 1 d .
C13 C 0.2443(5) 0.3743(4) 0.44371(18) 0.0311(11) Uani 1 1 d .
H13 H 0.2792 0.3203 0.4692 0.037 Uiso 1 1 calc R
C14 C 0.3020(5) 0.3798(4) 0.39433(18) 0.0260(10) Uani 1 1 d .
H14 H 0.3744 0.3301 0.3873 0.031 Uiso 1 1 calc R
C15 C 0.1057(4) 0.6085(3) 0.32222(15) 0.0145(8) Uani 1 1 d .
C16 C 0.3839(4) 0.5713(3) 0.13109(15) 0.0152(8) Uani 1 1 d .
C17 C 0.4180(4) 0.5604(4) 0.07662(16) 0.0200(9) Uani 1 1 d .
C18 C 0.3155(5) 0.3806(4) 0.07250(18) 0.0280(10) Uani 1 1 d .
H18 H 0.2880 0.3140 0.0529 0.034 Uiso 1 1 calc R
C19 C 0.2848(4) 0.3887(4) 0.12578(17) 0.0236(9) Uani 1 1 d .
H19 H 0.2396 0.3271 0.1417 0.028 Uiso 1 1 calc R
C20 C 0.4253(4) 0.6749(3) 0.16714(16) 0.0166(8) 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'
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'
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
O9 Tb1 O10 70.20(10) . .
O9 Tb1 O1 137.05(10) . .
O10 Tb1 O1 151.61(9) . .
O9 Tb1 O3 150.92(10) . .
O10 Tb1 O3 80.73(9) . .
O1 Tb1 O3 71.82(10) . .
O9 Tb1 O1W 79.22(10) . .
O10 Tb1 O1W 122.88(11) . .
O1 Tb1 O1W 77.86(11) . .
O3 Tb1 O1W 117.90(10) . .
O9 Tb1 O6 98.19(10) . 2_545
O10 Tb1 O6 83.27(10) . 2_545
O1 Tb1 O6 84.35(10) . 2_545
O3 Tb1 O6 78.54(9) . 2_545
O1W Tb1 O6 149.57(11) . 2_545
O9 Tb1 N1 77.88(10) . .
O10 Tb1 N1 134.92(10) . .
O1 Tb1 N1 62.53(10) . .
O3 Tb1 N1 126.22(10) . .
O1W Tb1 N1 79.41(11) . .
O6 Tb1 N1 70.48(10) 2_545 .
O9 Tb1 N4 105.65(10) . .
O10 Tb1 N4 72.81(11) . .
O1 Tb1 N4 100.31(10) . .
O3 Tb1 N4 63.54(9) . .
O1W Tb1 N4 70.71(11) . .
O6 Tb1 N4 137.51(10) 2_545 .
N1 Tb1 N4 148.39(10) . .
O9 Tb1 Tb2 35.46(7) . .
O10 Tb1 Tb2 34.74(6) . .
O1 Tb1 Tb2 170.57(7) . .
O3 Tb1 Tb2 115.46(7) . .
O1W Tb1 Tb2 102.52(8) . .
O6 Tb1 Tb2 91.16(7) 2_545 .
N1 Tb1 Tb2 108.15(7) . .
N4 Tb1 Tb2 88.60(8) . .
O10 Tb2 O9 70.30(10) . .
O10 Tb2 O5 138.53(10) . .
O9 Tb2 O5 150.27(9) . .
O10 Tb2 O2W 79.64(10) . .
O9 Tb2 O2W 124.87(10) . .
O5 Tb2 O2W 76.71(11) . .
O10 Tb2 O2 99.56(10) . 2_655
O9 Tb2 O2 81.14(10) . 2_655
O5 Tb2 O2 85.50(10) . 2_655
O2W Tb2 O2 150.47(10) . 2_655
O10 Tb2 O7 150.48(10) . .
O9 Tb2 O7 80.35(9) . .
O5 Tb2 O7 70.98(10) . .
O2W Tb2 O7 116.42(10) . .
O2 Tb2 O7 78.47(9) 2_655 .
O10 Tb2 N10 103.47(10) . .
O9 Tb2 N10 72.48(11) . .
O5 Tb2 N10 100.44(10) . .
O2W Tb2 N10 71.14(11) . .
O2 Tb2 N10 136.17(10) 2_655 .
O7 Tb2 N10 63.27(9) . .
O10 Tb2 N7 80.19(10) . .
O9 Tb2 N7 135.79(10) . .
O5 Tb2 N7 62.18(10) . .
O2W Tb2 N7 78.88(11) . .
O2 Tb2 N7 71.96(10) 2_655 .
O7 Tb2 N7 125.55(10) . .
N10 Tb2 N7 148.40(10) . .
O10 Tb2 Tb1 35.93(7) . .
O9 Tb2 Tb1 34.37(6) . .
O5 Tb2 Tb1 171.82(7) . .
O2W Tb2 Tb1 104.66(8) . .
O2 Tb2 Tb1 89.86(7) 2_655 .
O7 Tb2 Tb1 114.68(7) . .
N10 Tb2 Tb1 87.57(8) . .
N7 Tb2 Tb1 109.95(7) . .
C5 O1 Tb1 128.7(2) . .
Tb1 O1W H1O1 123(3) . .
Tb1 O1W H1O2 123(3) . .
H1O1 O1W H1O2 111.4(18) . .
Tb2 O2W H2O1 123(2) . .
Tb2 O2W H2O2 128(3) . .
H2O1 O2W H2O2 110(4) . .
C5 O2 Tb2 128.5(2) . 2_645
C10 O3 Tb1 121.3(2) . .
C15 O5 Tb2 128.6(2) . .
C15 O6 Tb1 128.3(2) . 2
C20 O7 Tb2 122.1(2) . .
Tb1 O9 Tb2 110.17(11) . .
Tb1 O9 H9O 122(3) . .
Tb2 O9 H9O 106(3) . .
Tb2 O10 Tb1 109.33(11) . .
Tb2 O10 H10O 122(3) . .
Tb1 O10 H10O 112(3) . .
C1 N1 C4 118.7(4) . .
C1 N1 Tb1 117.5(2) . .
C4 N1 Tb1 123.7(3) . .
C3 N2 C2 117.4(4) . .
C2 N3 H3A 120.0 . .
C2 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C9 N4 C6 117.9(4) . .
C9 N4 Tb1 126.0(3) . .
C6 N4 Tb1 112.0(2) . .
C8 N5 C7 116.8(4) . .
C7 N6 H6A 120.0 . .
C7 N6 H6B 120.0 . .
H6A N6 H6B 120.0 . .
C11 N7 C14 118.4(4) . .
C11 N7 Tb2 117.1(2) . .
C14 N7 Tb2 124.5(3) . .
C13 N8 C12 116.6(4) . .
C12 N9 H9A 120.0 . .
C12 N9 H9B 120.0 . .
H9A N9 H9B 120.0 . .
C19 N10 C16 118.4(4) . .
C19 N10 Tb2 123.8(3) . .
C16 N10 Tb2 113.5(2) . .
C18 N11 C17 117.5(4) . .
C17 N12 H12A 120.0 . .
C17 N12 H12B 120.0 . .
H12A N12 H12B 120.0 . .
N1 C1 C2 120.5(3) . .
N1 C1 C5 114.1(3) . .
C2 C1 C5 125.4(4) . .
N3 C2 N2 116.9(4) . .
N3 C2 C1 122.5(4) . .
N2 C2 C1 120.5(4) . .
N2 C3 C4 122.6(4) . .
N2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
N1 C4 C3 120.2(4) . .
N1 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
O1 C5 O2 125.7(3) . .
O1 C5 C1 116.5(3) . .
O2 C5 C1 117.9(3) . .
N4 C6 C7 120.5(4) . .
N4 C6 C10 115.7(3) . .
C7 C6 C10 123.8(4) . .
N6 C7 N5 117.1(4) . .
N6 C7 C6 122.6(4) . .
N5 C7 C6 120.3(4) . .
N5 C8 C9 123.2(4) . .
N5 C8 H8 118.4 . .
C9 C8 H8 118.4 . .
N4 C9 C8 121.2(4) . .
N4 C9 H9 119.4 . .
C8 C9 H9 119.4 . .
O4 C10 O3 124.7(4) . .
O4 C10 C6 119.2(3) . .
O3 C10 C6 116.1(3) . .
N7 C11 C12 120.7(3) . .
N7 C11 C15 114.2(3) . .
C12 C11 C15 125.2(4) . .
N9 C12 N8 116.5(4) . .
N9 C12 C11 122.6(4) . .
N8 C12 C11 121.0(4) . .
N8 C13 C14 122.9(4) . .
N8 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
N7 C14 C13 120.4(4) . .
N7 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
O5 C15 O6 125.4(3) . .
O5 C15 C11 116.3(3) . .
O6 C15 C11 118.3(3) . .
N10 C16 C17 120.2(4) . .
N10 C16 C20 115.7(3) . .
C17 C16 C20 124.0(3) . .
N11 C17 N12 116.8(4) . .
N11 C17 C16 120.6(4) . .
N12 C17 C16 122.6(4) . .
N11 C18 C19 122.4(4) . .
N11 C18 H18 118.8 . .
C19 C18 H18 118.8 . .
N10 C19 C18 120.8(4) . .
N10 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
O8 C20 O7 125.1(4) . .
O8 C20 C16 119.5(4) . .
O7 C20 C16 115.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O9 2.243(3) .
Tb1 O10 2.320(3) .
Tb1 O1 2.384(3) .
Tb1 O3 2.398(3) .
Tb1 O1W 2.419(3) .
Tb1 O6 2.433(3) 2_545
Tb1 N1 2.636(3) .
Tb1 N4 2.643(3) .
Tb2 O10 2.253(3) .
Tb2 O9 2.306(3) .
Tb2 O5 2.382(3) .
Tb2 O2W 2.408(3) .
Tb2 O2 2.409(3) 2_655
Tb2 O7 2.414(3) .
Tb2 N10 2.617(3) .
Tb2 N7 2.658(3) .
O1 C5 1.246(5) .
O1W H1O1 0.84(3) .
O1W H1O2 0.85(4) .
O2W H2O1 0.85(4) .
O2W H2O2 0.85(4) .
O2 C5 1.260(5) .
O2 Tb2 2.409(3) 2_645
O3 C10 1.274(5) .
O4 C10 1.229(5) .
O5 C15 1.243(5) .
O6 C15 1.254(5) .
O6 Tb1 2.433(3) 2
O7 C20 1.270(5) .
O8 C20 1.228(5) .
O9 H9O 0.84(4) .
O10 H10O 0.84(4) .
N1 C1 1.332(5) .
N1 C4 1.339(5) .
N2 C3 1.325(6) .
N2 C2 1.347(5) .
N3 C2 1.339(5) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
N4 C9 1.332(5) .
N4 C6 1.340(5) .
N5 C8 1.326(6) .
N5 C7 1.351(5) .
N6 C7 1.332(6) .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N7 C11 1.323(5) .
N7 C14 1.342(5) .
N8 C13 1.324(6) .
N8 C12 1.352(5) .
N9 C12 1.350(6) .
N9 H9A 0.8600 .
N9 H9B 0.8600 .
N10 C19 1.334(5) .
N10 C16 1.337(5) .
N11 C18 1.327(6) .
N11 C17 1.339(5) .
N12 C17 1.343(6) .
N12 H12A 0.8600 .
N12 H12B 0.8600 .
C1 C2 1.407(6) .
C1 C5 1.508(5) .
C3 C4 1.378(6) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C6 C7 1.417(6) .
C6 C10 1.521(5) .
C8 C9 1.362(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C11 C12 1.408(6) .
C11 C15 1.511(5) .
C13 C14 1.380(6) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C16 C17 1.415(5) .
C16 C20 1.518(5) .
C18 C19 1.374(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1O1 O8 0.84(3) 2.00(3) 2.823(4) 164(4) 2_645
O1W H1O2 O3 0.85(4) 1.95(4) 2.777(4) 165(4) 2_655
O2W H2O1 O7 0.85(4) 1.86(4) 2.703(4) 172(4) 2_545
O2W H2O2 O4 0.85(4) 2.00(3) 2.801(4) 156(4) 2
O9 H9O O1 0.85(4) 1.96(2) 2.747(4) 154(4) 2_655
O10 H10O O5 0.84(4) 2.09(3) 2.792(4) 141(4) 2_545
N3 H3A N5 0.86 2.23 3.087(5) 174.0 4_665
N3 H3B O2 0.86 2.10 2.736(5) 130.0 .
N6 H6A N2 0.86 2.27 3.081(5) 157.6 4_566
N6 H6B O4 0.86 2.08 2.721(5) 130.5 .
N9 H9A N8 0.86 2.29 3.149(5) 177.7 3_566
N9 H9B O6 0.86 2.12 2.746(5) 129.6 .
N12 H12A N11 0.86 2.30 3.087(5) 153.0 3_665
N12 H12B O8 0.86 2.09 2.728(5) 130.1 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O9 Tb1 Tb2 O10 178.98(15) . .
O3 Tb1 Tb2 O10 -1.42(14) . .
O1W Tb1 Tb2 O10 -130.96(14) . .
O6 Tb1 Tb2 O10 76.42(14) 2_545 .
N1 Tb1 Tb2 O10 146.23(14) . .
N4 Tb1 Tb2 O10 -61.08(14) . .
O10 Tb1 Tb2 O9 -178.98(15) . .
O3 Tb1 Tb2 O9 179.60(13) . .
O1W Tb1 Tb2 O9 50.06(14) . .
O6 Tb1 Tb2 O9 -102.55(13) 2_545 .
N1 Tb1 Tb2 O9 -32.74(14) . .
N4 Tb1 Tb2 O9 119.94(14) . .
O9 Tb1 Tb2 O2W 131.64(14) . .
O10 Tb1 Tb2 O2W -47.34(14) . .
O3 Tb1 Tb2 O2W -48.76(10) . .
O1W Tb1 Tb2 O2W -178.30(10) . .
O6 Tb1 Tb2 O2W 29.09(10) 2_545 .
N1 Tb1 Tb2 O2W 98.89(11) . .
N4 Tb1 Tb2 O2W -108.42(11) . .
O9 Tb1 Tb2 O2 -74.38(13) . 2_655
O10 Tb1 Tb2 O2 106.65(13) . 2_655
O3 Tb1 Tb2 O2 105.23(10) . 2_655
O1W Tb1 Tb2 O2 -24.31(10) . 2_655
O6 Tb1 Tb2 O2 -176.93(9) 2_545 2_655
N1 Tb1 Tb2 O2 -107.12(10) . 2_655
N4 Tb1 Tb2 O2 45.57(10) . 2_655
O9 Tb1 Tb2 O7 2.85(13) . .
O10 Tb1 Tb2 O7 -176.12(14) . .
O3 Tb1 Tb2 O7 -177.54(9) . .
O1W Tb1 Tb2 O7 52.92(11) . .
O6 Tb1 Tb2 O7 -99.70(10) 2_545 .
N1 Tb1 Tb2 O7 -29.89(10) . .
N4 Tb1 Tb2 O7 122.80(10) . .
O9 Tb1 Tb2 N10 61.85(14) . .
O10 Tb1 Tb2 N10 -117.12(14) . .
O3 Tb1 Tb2 N10 -118.54(10) . .
O1W Tb1 Tb2 N10 111.92(11) . .
O6 Tb1 Tb2 N10 -40.70(10) 2_545 .
N1 Tb1 Tb2 N10 29.11(10) . .
N4 Tb1 Tb2 N10 -178.20(10) . .
O9 Tb1 Tb2 N7 -145.09(14) . .
O10 Tb1 Tb2 N7 35.94(14) . .
O3 Tb1 Tb2 N7 34.52(10) . .
O1W Tb1 Tb2 N7 -95.02(11) . .
O6 Tb1 Tb2 N7 112.36(10) 2_545 .
N1 Tb1 Tb2 N7 -177.83(9) . .
N4 Tb1 Tb2 N7 -25.14(10) . .
O9 Tb1 O1 C5 -18.6(4) . .
O10 Tb1 O1 C5 141.9(3) . .
O3 Tb1 O1 C5 157.2(4) . .
O1W Tb1 O1 C5 -77.8(3) . .
O6 Tb1 O1 C5 77.4(3) 2_545 .
N1 Tb1 O1 C5 6.5(3) . .
N4 Tb1 O1 C5 -145.3(3) . .
O9 Tb1 O3 C10 -44.0(4) . .
O10 Tb1 O3 C10 -45.3(3) . .
O1 Tb1 O3 C10 142.0(3) . .
O1W Tb1 O3 C10 77.1(3) . .
O6 Tb1 O3 C10 -130.2(3) 2_545 .
N1 Tb1 O3 C10 174.6(3) . .
N4 Tb1 O3 C10 30.0(3) . .
Tb2 Tb1 O3 C10 -44.5(3) . .
O10 Tb2 O5 C15 15.8(4) . .
O9 Tb2 O5 C15 -146.9(3) . .
O2W Tb2 O5 C15 72.7(3) . .
O2 Tb2 O5 C15 -83.6(3) 2_655 .
O7 Tb2 O5 C15 -162.9(3) . .
N10 Tb2 O5 C15 140.3(3) . .
N7 Tb2 O5 C15 -11.6(3) . .
O10 Tb2 O7 C20 40.5(4) . .
O9 Tb2 O7 C20 46.8(3) . .
O5 Tb2 O7 C20 -141.2(3) . .
O2W Tb2 O7 C20 -77.5(3) . .
O2 Tb2 O7 C20 129.6(3) 2_655 .
N10 Tb2 O7 C20 -28.4(3) . .
N7 Tb2 O7 C20 -172.7(3) . .
Tb1 Tb2 O7 C20 45.1(3) . .
O10 Tb1 O9 Tb2 0.62(9) . .
O1 Tb1 O9 Tb2 170.88(11) . .
O3 Tb1 O9 Tb2 -0.7(2) . .
O1W Tb1 O9 Tb2 -130.36(13) . .
O6 Tb1 O9 Tb2 80.39(12) 2_545 .
N1 Tb1 O9 Tb2 148.29(13) . .
N4 Tb1 O9 Tb2 -64.10(13) . .
O10 Tb2 O9 Tb1 -0.64(9) . .
O5 Tb2 O9 Tb1 167.26(14) . .
O2W Tb2 O9 Tb1 -61.80(15) . .
O2 Tb2 O9 Tb1 102.92(12) 2_655 .
O7 Tb2 O9 Tb1 -177.37(12) . .
N10 Tb2 O9 Tb1 -112.51(13) . .
N7 Tb2 O9 Tb1 50.49(18) . .
O9 Tb2 O10 Tb1 0.61(9) . .
O5 Tb2 O10 Tb1 -170.35(11) . .
O2W Tb2 O10 Tb1 133.68(13) . .
O2 Tb2 O10 Tb1 -76.31(12) 2_655 .
O7 Tb2 O10 Tb1 7.2(3) . .
N10 Tb2 O10 Tb1 66.12(13) . .
N7 Tb2 O10 Tb1 -145.95(13) . .
O9 Tb1 O10 Tb2 -0.63(9) . .
O1 Tb1 O10 Tb2 -166.61(15) . .
O3 Tb1 O10 Tb2 178.70(12) . .
O1W Tb1 O10 Tb2 61.38(15) . .
O6 Tb1 O10 Tb2 -101.88(12) 2_545 .
N1 Tb1 O10 Tb2 -48.24(18) . .
N4 Tb1 O10 Tb2 113.66(13) . .
O9 Tb1 N1 C1 162.2(3) . .
O10 Tb1 N1 C1 -152.5(2) . .
O1 Tb1 N1 C1 -0.6(2) . .
O3 Tb1 N1 C1 -35.9(3) . .
O1W Tb1 N1 C1 81.1(3) . .
O6 Tb1 N1 C1 -94.5(3) 2_545 .
N4 Tb1 N1 C1 62.0(3) . .
Tb2 Tb1 N1 C1 -179.1(2) . .
O9 Tb1 N1 C4 -20.8(3) . .
O10 Tb1 N1 C4 24.5(4) . .
O1 Tb1 N1 C4 176.4(3) . .
O3 Tb1 N1 C4 141.1(3) . .
O1W Tb1 N1 C4 -101.9(3) . .
O6 Tb1 N1 C4 82.5(3) 2_545 .
N4 Tb1 N1 C4 -121.0(3) . .
Tb2 Tb1 N1 C4 -2.1(3) . .
O9 Tb1 N4 C9 -30.8(4) . .
O10 Tb1 N4 C9 -93.7(4) . .
O1 Tb1 N4 C9 114.7(4) . .
O3 Tb1 N4 C9 178.3(4) . .
O1W Tb1 N4 C9 41.5(4) . .
O6 Tb1 N4 C9 -152.4(3) 2_545 .
N1 Tb1 N4 C9 61.5(4) . .
Tb2 Tb1 N4 C9 -62.2(4) . .
O9 Tb1 N4 C6 125.9(3) . .
O10 Tb1 N4 C6 62.9(3) . .
O1 Tb1 N4 C6 -88.7(3) . .
O3 Tb1 N4 C6 -25.1(3) . .
O1W Tb1 N4 C6 -161.8(3) . .
O6 Tb1 N4 C6 4.2(4) 2_545 .
N1 Tb1 N4 C6 -141.9(3) . .
Tb2 Tb1 N4 C6 94.4(3) . .
O10 Tb2 N7 C11 -158.1(3) . .
O9 Tb2 N7 C11 153.8(2) . .
O5 Tb2 N7 C11 3.9(2) . .
O2W Tb2 N7 C11 -76.8(3) . .
O2 Tb2 N7 C11 98.4(3) 2_655 .
O7 Tb2 N7 C11 37.8(3) . .
N10 Tb2 N7 C11 -58.3(4) . .
Tb1 Tb2 N7 C11 -178.5(2) . .
O10 Tb2 N7 C14 23.8(3) . .
O9 Tb2 N7 C14 -24.3(4) . .
O5 Tb2 N7 C14 -174.3(4) . .
O2W Tb2 N7 C14 105.0(3) . .
O2 Tb2 N7 C14 -79.8(3) 2_655 .
O7 Tb2 N7 C14 -140.3(3) . .
N10 Tb2 N7 C14 123.5(3) . .
Tb1 Tb2 N7 C14 3.3(3) . .
O10 Tb2 N10 C19 28.0(3) . .
O9 Tb2 N10 C19 92.0(3) . .
O5 Tb2 N10 C19 -117.8(3) . .
O2W Tb2 N10 C19 -45.9(3) . .
O2 Tb2 N10 C19 147.8(3) 2_655 .
O7 Tb2 N10 C19 179.8(4) . .
N7 Tb2 N10 C19 -65.1(4) . .
Tb1 Tb2 N10 C19 60.5(3) . .
O10 Tb2 N10 C16 -128.1(3) . .
O9 Tb2 N10 C16 -64.2(3) . .
O5 Tb2 N10 C16 86.0(3) . .
O2W Tb2 N10 C16 158.0(3) . .
O2 Tb2 N10 C16 -8.4(3) 2_655 .
O7 Tb2 N10 C16 23.7(3) . .
N7 Tb2 N10 C16 138.7(3) . .
Tb1 Tb2 N10 C16 -95.6(3) . .
C4 N1 C1 C2 0.4(5) . .
Tb1 N1 C1 C2 177.5(3) . .
C4 N1 C1 C5 179.4(3) . .
Tb1 N1 C1 C5 -3.5(4) . .
C3 N2 C2 N3 -179.5(4) . .
C3 N2 C2 C1 1.8(6) . .
N1 C1 C2 N3 179.6(4) . .
C5 C1 C2 N3 0.7(6) . .
N1 C1 C2 N2 -1.8(6) . .
C5 C1 C2 N2 179.3(4) . .
C2 N2 C3 C4 -0.5(6) . .
C1 N1 C4 C3 0.9(6) . .
Tb1 N1 C4 C3 -176.0(3) . .
N2 C3 C4 N1 -0.9(7) . .
Tb1 O1 C5 O2 169.1(3) . .
Tb1 O1 C5 C1 -10.7(5) . .
Tb2 O2 C5 O1 -19.0(6) 2_645 .
Tb2 O2 C5 C1 160.9(2) 2_645 .
N1 C1 C5 O1 8.5(5) . .
C2 C1 C5 O1 -172.5(4) . .
N1 C1 C5 O2 -171.4(3) . .
C2 C1 C5 O2 7.6(6) . .
C9 N4 C6 C7 2.9(6) . .
Tb1 N4 C6 C7 -155.8(3) . .
C9 N4 C6 C10 179.7(4) . .
Tb1 N4 C6 C10 21.0(4) . .
C8 N5 C7 N6 -175.9(4) . .
C8 N5 C7 C6 2.0(6) . .
N4 C6 C7 N6 174.0(4) . .
C10 C6 C7 N6 -2.5(6) . .
N4 C6 C7 N5 -3.7(6) . .
C10 C6 C7 N5 179.8(4) . .
C7 N5 C8 C9 0.3(7) . .
C6 N4 C9 C8 -0.7(7) . .
Tb1 N4 C9 C8 154.8(4) . .
N5 C8 C9 N4 -1.0(8) . .
Tb1 O3 C10 O4 150.1(3) . .
Tb1 O3 C10 C6 -31.0(4) . .
N4 C6 C10 O4 -177.8(4) . .
C7 C6 C10 O4 -1.1(6) . .
N4 C6 C10 O3 3.3(5) . .
C7 C6 C10 O3 180.0(4) . .
C14 N7 C11 C12 -0.5(6) . .
Tb2 N7 C11 C12 -178.8(3) . .
C14 N7 C11 C15 179.8(4) . .
Tb2 N7 C11 C15 1.5(4) . .
C13 N8 C12 N9 178.5(4) . .
C13 N8 C12 C11 -2.4(6) . .
N7 C11 C12 N9 -179.0(4) . .
C15 C11 C12 N9 0.7(7) . .
N7 C11 C12 N8 1.9(6) . .
C15 C11 C12 N8 -178.4(4) . .
C12 N8 C13 C14 1.6(7) . .
C11 N7 C14 C13 -0.3(6) . .
Tb2 N7 C14 C13 177.8(3) . .
N8 C13 C14 N7 -0.2(7) . .
Tb2 O5 C15 O6 -163.5(3) . .
Tb2 O5 C15 C11 16.8(5) . .
Tb1 O6 C15 O5 16.8(6) 2 .
Tb1 O6 C15 C11 -163.6(2) 2 .
N7 C11 C15 O5 -10.5(5) . .
C12 C11 C15 O5 169.8(4) . .
N7 C11 C15 O6 169.8(3) . .
C12 C11 C15 O6 -9.9(6) . .
C19 N10 C16 C17 -1.8(6) . .
Tb2 N10 C16 C17 155.8(3) . .
C19 N10 C16 C20 -177.6(3) . .
Tb2 N10 C16 C20 -20.0(4) . .
C18 N11 C17 N12 178.7(4) . .
C18 N11 C17 C16 0.0(6) . .
N10 C16 C17 N11 1.8(6) . .
C20 C16 C17 N11 177.2(4) . .
N10 C16 C17 N12 -176.8(4) . .
C20 C16 C17 N12 -1.4(6) . .
C17 N11 C18 C19 -1.7(7) . .
C16 N10 C19 C18 0.1(6) . .
Tb2 N10 C19 C18 -155.0(3) . .
N11 C18 C19 N10 1.7(7) . .
Tb2 O7 C20 O8 -151.6(3) . .
Tb2 O7 C20 C16 29.0(4) . .
N10 C16 C20 O8 177.4(4) . .
C17 C16 C20 O8 1.8(6) . .
N10 C16 C20 O7 -3.1(5) . .
C17 C16 C20 O7 -178.8(4) . .
