#------------------------------------------------------------------------------
#$Date: 2021-11-29 11:07:37 +0200 (Mon, 29 Nov 2021) $
#$Revision: 270905 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565414.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_1565414
loop_
_publ_author_name
'Li, Rong-fang'
'Zhang, Ya-wen'
'Liu, Xin-fang'
'Chang, Xin-hong'
'Feng, Xun'
_publ_section_title
;
 The synthesis, structural elucidation and fluorescent sensitization
 detection to Hg2+ based on two lanthanide-organic complexes
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119370
_journal_paper_doi               10.1016/j.ica.2019.119370
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C36 H24 N6 O15 Tb2, H2 O'
_chemical_formula_sum            'C36 H26 N6 O16 Tb2'
_chemical_formula_weight         1116.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                95.074(3)
_cell_angle_beta                 103.481(3)
_cell_angle_gamma                101.049(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3664(4)
_cell_length_b                   12.1986(4)
_cell_length_c                   14.2543(5)
_cell_measurement_reflns_used    15110
_cell_measurement_temperature    293.2(3)
_cell_measurement_theta_max      28.9200
_cell_measurement_theta_min      3.5290
_cell_volume                     1867.90(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -82.00   4.00   1.00    2.64    --  -15.84 -77.00  90.00   86
  2  ω    -13.00  50.00   1.00    2.64    --  -15.84  77.00-150.00   63
  3  ω    -81.00   9.00   1.00    2.64    --  -15.84 -77.00-150.00   90
  4  ω    -68.00 -36.00   1.00    2.64    --  -15.84 122.00  -2.19   32
  5  ω    -39.00 -13.00   1.00    2.64    --  -15.84  77.00 -30.00   26
  6  ω    -10.00  50.00   1.00    2.64    --  -15.84  77.00 -30.00   60
  7  ω    -54.00  -7.00   1.00    2.64    --  -15.84 -57.00 -30.00   47
  8  ω    -40.00  24.00   1.00    2.64    --   16.93 -57.00  60.00   64
  9  ω      0.00  81.00   1.00    2.64    --   16.93  38.00   0.00   81
 10  ω    -13.00  56.00   1.00    2.64    --   16.93 -99.00 -60.00   69
 11  ω    -18.00  56.00   1.00    2.64    --   16.93 -99.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0355805000
_diffrn_orient_matrix_UB_12      -0.0135956000
_diffrn_orient_matrix_UB_13      -0.0323677000
_diffrn_orient_matrix_UB_21      0.0542978000
_diffrn_orient_matrix_UB_22      0.0339937000
_diffrn_orient_matrix_UB_23      0.0326272000
_diffrn_orient_matrix_UB_31      0.0105600000
_diffrn_orient_matrix_UB_32      -0.0473195000
_diffrn_orient_matrix_UB_33      0.0236255000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29241
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.293
_diffrn_reflns_theta_min         3.437
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         8937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0195P)²+1.8101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7801
_reflns_number_total             8937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Tb-1.cif
_cod_data_source_block           lrf-p4-tb
_cod_database_code               1565414
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.597
_shelx_estimated_absorpt_t_min   0.485
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O16(H16A,H16B)
2.b Rotating group:
 O3(H3A,H3B), O9(H9A,H9B), O10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C10(H10), C11(H11), C15(H15), C17(H17),
 C18(H18), C20(H20), C22(H22), C23(H23), C26(H26), C28(H28), C29(H29), C33(H33),
  C35(H35), C36(H36)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.407
_oxdiff_exptl_absorpt_empirical_full_min 0.786
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.39479(2) 0.83406(2) 0.36524(2) 0.01388(4) Uani 1 1 d . . . . .
Tb2 Tb -0.20651(2) 0.36415(2) 0.88942(2) 0.01718(5) Uani 1 1 d . . . . .
O1 O 0.6044(3) 0.7846(3) 0.2058(2) 0.0720(12) Uani 1 1 d . . . . .
O2 O 0.5882(2) 0.8066(2) 0.35713(19) 0.0284(6) Uani 1 1 d . . . . .
O3 O 0.2897(2) 0.98586(18) 0.39268(17) 0.0237(5) Uani 1 1 d . . . . .
H3A H 0.3433 1.0455 0.4209 0.036 Uiso 1 1 d GR . . . .
H3B H 0.2472 0.9697 0.4335 0.036 Uiso 1 1 d GR . . . .
O4 O 0.4361(2) 0.86292(18) 0.52884(16) 0.0232(5) Uani 1 1 d . . . . .
O5 O 0.4865(2) 0.99623(18) 0.65642(17) 0.0243(5) Uani 1 1 d . . . . .
O6 O -0.1932(2) 0.24517(18) 0.63350(17) 0.0242(5) Uani 1 1 d . . . . .
O7 O -0.0979(2) 0.3614(2) 0.77091(18) 0.0346(6) Uani 1 1 d . . . . .
O8 O -0.1430(2) 0.55546(18) 0.89721(18) 0.0317(6) Uani 1 1 d . . . . .
O9 O -0.1732(2) 0.4299(2) 1.06169(17) 0.0344(6) Uani 1 1 d . . . . .
H9A H -0.2278 0.3898 1.0838 0.052 Uiso 1 1 d GR . . . .
H9B H -0.1869 0.4960 1.0684 0.052 Uiso 1 1 d GR . . . .
O10 O -0.4052(3) 0.3573(3) 0.9133(2) 0.0496(8) Uani 1 1 d . . . . .
H10A H -0.4055 0.3506 0.9713 0.074 Uiso 1 1 d GR . . . .
H10B H -0.4632 0.3099 0.8746 0.074 Uiso 1 1 d GR . . . .
O11 O -0.3461(2) 0.37492(19) 0.74286(17) 0.0270(6) Uani 1 1 d . . . . .
O12 O -0.0056(2) 0.62449(18) 1.03903(17) 0.0260(6) Uani 1 1 d . . . . .
O13 O -0.4026(2) 0.35090(18) 0.58351(17) 0.0269(6) Uani 1 1 d . . . . .
O14 O -0.2418(3) 1.19398(19) 0.96421(17) 0.0339(7) Uani 1 1 d . . . . .
O15 O -0.2959(2) 1.16282(17) 0.80402(16) 0.0211(5) Uani 1 1 d . . . . .
N1 N 1.0419(3) 0.9545(2) 0.3906(2) 0.0227(6) Uani 1 1 d . . . . .
N2 N 0.1720(3) 0.4859(2) 0.5549(2) 0.0337(8) Uani 1 1 d . . . . .
N3 N 0.2318(3) 0.6833(3) 0.7724(2) 0.0342(8) Uani 1 1 d . . . . .
N4 N 0.0004(3) 0.9646(2) 0.8746(2) 0.0387(9) Uani 1 1 d . . . . .
N5 N -0.3412(3) 0.7697(2) 0.6529(2) 0.0226(6) Uani 1 1 d . . . . .
N6 N -0.3736(3) 0.7717(2) 0.8985(2) 0.0365(8) Uani 1 1 d . . . . .
C1 C 0.2333(3) 0.6472(3) 0.6809(3) 0.0240(8) Uani 1 1 d . . . . .
C2 C 0.2986(3) 0.7136(3) 0.6266(2) 0.0227(7) Uani 1 1 d . . . . .
H2 H 0.3003 0.6851 0.5643 0.027 Uiso 1 1 calc R . . . .
C3 C 0.3609(3) 0.8229(3) 0.6674(2) 0.0202(7) Uani 1 1 d . . . . .
C4 C 0.3558(4) 0.8615(3) 0.7599(3) 0.0338(9) Uani 1 1 d . . . . .
H4 H 0.3946 0.9351 0.7883 0.041 Uiso 1 1 calc R . . . .
C5 C 0.2920(4) 0.7893(3) 0.8100(3) 0.0436(11) Uani 1 1 d . . . . .
H5 H 0.2909 0.8158 0.8729 0.052 Uiso 1 1 calc R . . . .
C6 C 0.4324(3) 0.9001(2) 0.6128(2) 0.0162(7) Uani 1 1 d . . . . .
C7 C 0.1551(3) 0.5326(3) 0.6379(3) 0.0243(8) Uani 1 1 d . . . . .
C8 C 0.0656(3) 0.4817(3) 0.6812(2) 0.0237(8) Uani 1 1 d . . . . .
H8 H 0.0566 0.5166 0.7390 0.028 Uiso 1 1 calc R . . . .
C9 C -0.0104(3) 0.3780(3) 0.6374(2) 0.0186(7) Uani 1 1 d . . . . .
C10 C 0.0045(3) 0.3296(3) 0.5513(3) 0.0260(8) Uani 1 1 d . . . . .
H10 H -0.0461 0.2610 0.5194 0.031 Uiso 1 1 calc R . . . .
C11 C 0.0968(4) 0.3856(3) 0.5133(3) 0.0358(10) Uani 1 1 d . . . . .
H11 H 0.1075 0.3520 0.4556 0.043 Uiso 1 1 calc R . . . .
C12 C -0.1085(3) 0.3237(3) 0.6840(2) 0.0208(7) Uani 1 1 d . . . . .
C13 C 0.6483(4) 0.8139(3) 0.2938(3) 0.0326(9) Uani 1 1 d . . . . .
C14 C 0.7871(3) 0.8638(3) 0.3290(3) 0.0260(8) Uani 1 1 d . . . . .
C15 C 0.8408(3) 0.9224(3) 0.4216(3) 0.0264(8) Uani 1 1 d . . . . .
H15 H 0.7920 0.9315 0.4645 0.032 Uiso 1 1 calc R . . . .
C16 C 0.9683(3) 0.9677(3) 0.4506(2) 0.0220(7) Uani 1 1 d . . . . .
C17 C 0.9889(3) 0.8982(3) 0.3015(3) 0.0268(8) Uani 1 1 d . . . . .
H17 H 1.0397 0.8893 0.2600 0.032 Uiso 1 1 calc R . . . .
C18 C 0.8627(3) 0.8519(3) 0.2666(3) 0.0296(8) Uani 1 1 d . . . . .
H18 H 0.8299 0.8141 0.2035 0.036 Uiso 1 1 calc R . . . .
C19 C -0.3449(3) 0.8102(3) 0.8201(3) 0.0245(8) Uani 1 1 d . . . . .
C20 C -0.3138(3) 0.9256(3) 0.8148(2) 0.0222(7) Uani 1 1 d . . . . .
H20 H -0.2930 0.9505 0.7597 0.027 Uiso 1 1 calc R . . . .
C21 C -0.3143(3) 1.0026(3) 0.8919(2) 0.0230(8) Uani 1 1 d . . . . .
C22 C -0.3414(4) 0.9624(3) 0.9736(3) 0.0392(10) Uani 1 1 d . . . . .
H22 H -0.3403 1.0119 1.0274 0.047 Uiso 1 1 calc R . . . .
C23 C -0.3703(5) 0.8471(3) 0.9737(3) 0.0451(12) Uani 1 1 d . . . . .
H23 H -0.3883 0.8205 1.0291 0.054 Uiso 1 1 calc R . . . .
C24 C -0.2827(3) 1.1268(3) 0.8867(2) 0.0206(7) Uani 1 1 d . . . . .
C25 C -0.3494(3) 0.7268(3) 0.7363(2) 0.0213(7) Uani 1 1 d . . . . .
C26 C -0.3603(3) 0.6119(3) 0.7431(2) 0.0206(7) Uani 1 1 d . . . . .
H26 H -0.3653 0.5848 0.8013 0.025 Uiso 1 1 calc R . . . .
C27 C -0.3634(3) 0.5389(3) 0.6619(2) 0.0192(7) Uani 1 1 d . . . . .
C28 C -0.3584(3) 0.5824(3) 0.5760(2) 0.0237(8) Uani 1 1 d . . . . .
H28 H -0.3630 0.5352 0.5198 0.028 Uiso 1 1 calc R . . . .
C29 C -0.3464(3) 0.6974(3) 0.5755(3) 0.0269(8) Uani 1 1 d . . . . .
H29 H -0.3417 0.7259 0.5177 0.032 Uiso 1 1 calc R . . . .
C30 C -0.3715(3) 0.4141(3) 0.6628(2) 0.0189(7) Uani 1 1 d . . . . .
C31 C -0.0666(3) 0.6344(3) 0.9559(3) 0.0221(7) Uani 1 1 d . . . . .
C32 C -0.0473(3) 0.7484(3) 0.9246(3) 0.0246(8) Uani 1 1 d . . . . .
C33 C -0.0306(3) 0.8424(3) 0.9926(3) 0.0262(8) Uani 1 1 d . . . . .
H33 H -0.0342 0.8340 1.0562 0.031 Uiso 1 1 calc R . . . .
C34 C -0.0087(3) 0.9483(3) 0.9650(3) 0.0266(8) Uani 1 1 d . . . . .
C35 C -0.0157(5) 0.8726(3) 0.8102(3) 0.0427(11) Uani 1 1 d . . . . .
H35 H -0.0092 0.8828 0.7476 0.051 Uiso 1 1 calc R . . . .
C36 C -0.0413(4) 0.7638(3) 0.8315(3) 0.0344(9) Uani 1 1 d . . . . .
H36 H -0.0541 0.7023 0.7840 0.041 Uiso 1 1 calc R . . . .
O16 O -0.4636(4) 0.4207(4) 1.0769(4) 0.0921(14) Uani 1 1 d . . . . .
H16A H -0.5240 0.4417 1.0413 0.138 Uiso 1 1 d G . . . .
H16B H -0.4975 0.3640 1.0994 0.138 Uiso 1 1 d G . . . .
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
O2 Tb1 O3 140.45(8) . .
O2 Tb1 O5 71.31(8) . 2_676
O2 Tb1 O6 147.89(8) . 2_566
O2 Tb1 O11 75.83(8) . 2_566
O2 Tb1 O13 75.16(9) . 2_566
O2 Tb1 O15 101.93(9) . 2_576
O2 Tb1 C30 74.03(9) . 2_566
O3 Tb1 O11 139.42(8) . 2_566
O3 Tb1 O13 137.49(8) . 2_566
O3 Tb1 C30 145.39(8) . 2_566
O4 Tb1 O2 96.42(9) . .
O4 Tb1 O3 78.13(8) . .
O4 Tb1 O5 98.23(8) . 2_676
O4 Tb1 O6 86.60(8) . 2_566
O4 Tb1 O11 123.82(7) . 2_566
O4 Tb1 O13 74.57(8) . 2_566
O4 Tb1 O15 160.31(8) . 2_576
O4 Tb1 C30 98.67(9) . 2_566
O5 Tb1 O3 70.83(8) 2_676 .
O5 Tb1 O11 128.79(8) 2_676 2_566
O5 Tb1 O13 144.66(9) 2_676 2_566
O5 Tb1 O15 81.19(8) 2_676 2_576
O5 Tb1 C30 142.79(9) 2_676 2_566
O6 Tb1 O3 71.51(8) 2_566 .
O6 Tb1 O5 140.06(8) 2_566 2_676
O6 Tb1 O11 76.03(8) 2_566 2_566
O6 Tb1 O13 74.90(8) 2_566 2_566
O6 Tb1 O15 81.65(8) 2_566 2_576
O6 Tb1 C30 73.91(8) 2_566 2_566
O11 Tb1 C30 25.26(8) 2_566 2_566
O13 Tb1 O11 49.44(7) 2_566 2_566
O13 Tb1 C30 24.18(8) 2_566 2_566
O15 Tb1 O3 83.17(8) 2_576 .
O15 Tb1 O11 68.43(7) 2_576 2_566
O15 Tb1 O13 116.93(7) 2_576 2_566
O15 Tb1 C30 93.20(8) 2_576 2_566
O7 Tb2 O9 140.19(9) . .
O7 Tb2 O10 143.22(10) . .
O7 Tb2 O11 73.77(9) . .
O7 Tb2 O12 69.53(9) . 2_567
O7 Tb2 O14 116.56(9) . 1_545
O7 Tb2 O15 79.84(8) . 1_545
O7 Tb2 C24 98.61(9) . 1_545
O8 Tb2 O7 82.64(10) . .
O8 Tb2 O9 77.57(9) . .
O8 Tb2 O10 98.93(10) . .
O8 Tb2 O11 85.26(8) . .
O8 Tb2 O12 83.26(8) . 2_567
O8 Tb2 O14 152.27(8) . 1_545
O8 Tb2 O15 155.26(8) . 1_545
O8 Tb2 C24 178.07(9) . 1_545
O9 Tb2 O15 126.69(8) . 1_545
O9 Tb2 C24 100.57(9) . 1_545
O10 Tb2 O9 74.54(9) . .
O10 Tb2 O12 147.25(9) . 2_567
O10 Tb2 O14 77.83(11) . 1_545
O10 Tb2 O15 85.09(9) . 1_545
O10 Tb2 C24 80.96(10) . 1_545
O11 Tb2 O9 137.19(9) . .
O11 Tb2 O10 69.79(10) . .
O11 Tb2 O12 142.60(9) . 2_567
O11 Tb2 O14 118.20(8) . 1_545
O11 Tb2 O15 73.16(8) . 1_545
O11 Tb2 C24 96.49(9) . 1_545
O12 Tb2 O9 74.08(9) 2_567 .
O12 Tb2 O14 85.26(9) 2_567 1_545
O12 Tb2 O15 106.51(8) 2_567 1_545
O12 Tb2 C24 95.78(9) 2_567 1_545
O14 Tb2 O9 75.03(8) 1_545 .
O14 Tb2 O15 52.46(7) 1_545 1_545
O14 Tb2 C24 25.81(8) 1_545 1_545
O15 Tb2 C24 26.66(8) 1_545 1_545
C13 O2 Tb1 134.7(2) . .
Tb1 O3 H3A 109.5 . .
Tb1 O3 H3B 109.2 . .
H3A O3 H3B 104.4 . .
C6 O4 Tb1 160.0(2) . .
C6 O5 Tb1 141.8(2) . 2_676
C12 O6 Tb1 135.9(2) . 2_566
C12 O7 Tb2 142.6(2) . .
C31 O8 Tb2 136.8(2) . .
Tb2 O9 H9A 109.4 . .
Tb2 O9 H9B 109.3 . .
H9A O9 H9B 104.4 . .
Tb2 O10 H10A 110.9 . .
Tb2 O10 H10B 116.1 . .
H10A O10 H10B 111.1 . .
Tb2 O11 Tb1 105.41(8) . 2_566
C30 O11 Tb1 87.23(18) . 2_566
C30 O11 Tb2 150.9(2) . .
C31 O12 Tb2 134.2(2) . 2_567
C30 O13 Tb1 102.3(2) . 2_566
C24 O14 Tb2 96.6(2) . 1_565
Tb1 O15 Tb2 109.47(8) 2_576 1_565
C24 O15 Tb1 156.0(2) . 2_576
C24 O15 Tb2 90.15(18) . 1_565
C17 N1 C16 117.9(3) . .
C7 N2 C11 117.0(3) . .
C5 N3 C1 117.3(3) . .
C35 N4 C34 117.2(3) . .
C29 N5 C25 117.5(3) . .
C19 N6 C23 118.1(3) . .
N3 C1 C2 122.8(3) . .
N3 C1 C7 115.8(3) . .
C2 C1 C7 121.3(3) . .
C1 C2 H2 120.6 . .
C3 C2 C1 118.7(3) . .
C3 C2 H2 120.6 . .
C2 C3 C6 121.8(3) . .
C4 C3 C2 118.6(3) . .
C4 C3 C6 119.6(3) . .
C3 C4 H4 120.4 . .
C3 C4 C5 119.1(3) . .
C5 C4 H4 120.4 . .
N3 C5 C4 123.4(3) . .
N3 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
O4 C6 C3 118.5(3) . .
O5 C6 O4 124.7(3) . .
O5 C6 C3 116.8(3) . .
N2 C7 C1 117.0(3) . .
N2 C7 C8 122.7(3) . .
C8 C7 C1 120.2(3) . .
C7 C8 H8 120.4 . .
C7 C8 C9 119.3(3) . .
C9 C8 H8 120.4 . .
C8 C9 C12 119.1(3) . .
C10 C9 C8 118.8(3) . .
C10 C9 C12 122.1(3) . .
C9 C10 H10 120.8 . .
C9 C10 C11 118.3(3) . .
C11 C10 H10 120.8 . .
N2 C11 C10 123.9(3) . .
N2 C11 H11 118.1 . .
C10 C11 H11 118.1 . .
O6 C12 O7 125.4(3) . .
O6 C12 C9 117.9(3) . .
O7 C12 C9 116.7(3) . .
O1 C13 O2 125.4(4) . .
O1 C13 C14 117.5(4) . .
O2 C13 C14 117.1(3) . .
C15 C14 C13 121.9(3) . .
C15 C14 C18 118.5(3) . .
C18 C14 C13 119.6(3) . .
C14 C15 H15 120.0 . .
C14 C15 C16 120.0(3) . .
C16 C15 H15 120.0 . .
N1 C16 C15 121.4(3) . .
N1 C16 C16 116.0(4) . 2_776
C15 C16 C16 122.6(4) . 2_776
N1 C17 H17 117.9 . .
N1 C17 C18 124.2(3) . .
C18 C17 H17 117.9 . .
C14 C18 H18 121.0 . .
C17 C18 C14 117.9(3) . .
C17 C18 H18 121.0 . .
N6 C19 C20 121.8(3) . .
N6 C19 C25 118.2(3) . .
C20 C19 C25 120.0(3) . .
C19 C20 H20 120.2 . .
C21 C20 C19 119.5(3) . .
C21 C20 H20 120.2 . .
C20 C21 C24 120.1(3) . .
C22 C21 C20 118.4(3) . .
C22 C21 C24 121.4(3) . .
C21 C22 H22 120.7 . .
C21 C22 C23 118.7(3) . .
C23 C22 H22 120.7 . .
N6 C23 C22 123.5(4) . .
N6 C23 H23 118.3 . .
C22 C23 H23 118.3 . .
O14 C24 Tb2 57.58(17) . 1_565
O14 C24 O15 120.7(3) . .
O14 C24 C21 118.9(3) . .
O15 C24 Tb2 63.19(16) . 1_565
O15 C24 C21 120.3(3) . .
C21 C24 Tb2 175.5(2) . 1_565
N5 C25 C19 115.5(3) . .
N5 C25 C26 122.2(3) . .
C26 C25 C19 122.2(3) . .
C25 C26 H26 120.4 . .
C27 C26 C25 119.1(3) . .
C27 C26 H26 120.4 . .
C26 C27 C28 118.6(3) . .
C26 C27 C30 123.0(3) . .
C28 C27 C30 118.4(3) . .
C27 C28 H28 120.6 . .
C29 C28 C27 118.8(3) . .
C29 C28 H28 120.6 . .
N5 C29 C28 123.8(3) . .
N5 C29 H29 118.1 . .
C28 C29 H29 118.1 . .
O11 C30 Tb1 67.51(16) . 2_566
O11 C30 C27 120.4(3) . .
O13 C30 Tb1 53.50(16) . 2_566
O13 C30 O11 121.0(3) . .
O13 C30 C27 118.6(3) . .
C27 C30 Tb1 172.1(2) . 2_566
O8 C31 C32 117.6(3) . .
O12 C31 O8 124.9(3) . .
O12 C31 C32 117.5(3) . .
C33 C32 C31 119.0(3) . .
C36 C32 C31 122.1(3) . .
C36 C32 C33 118.9(3) . .
C32 C33 H33 120.3 . .
C34 C33 C32 119.3(3) . .
C34 C33 H33 120.3 . .
N4 C34 C33 122.4(3) . .
N4 C34 C34 116.2(4) . 2_577
C33 C34 C34 121.4(4) . 2_577
N4 C35 H35 118.1 . .
N4 C35 C36 123.8(4) . .
C36 C35 H35 118.1 . .
C32 C36 C35 118.4(3) . .
C32 C36 H36 120.8 . .
C35 C36 H36 120.8 . .
H16A O16 H16B 104.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.313(2) .
Tb1 O3 2.438(2) .
Tb1 O4 2.250(2) .
Tb1 O5 2.332(2) 2_676
Tb1 O6 2.314(2) 2_566
Tb1 O11 2.747(2) 2_566
Tb1 O13 2.443(2) 2_566
Tb1 O15 2.419(2) 2_576
Tb1 C30 2.970(3) 2_566
Tb2 O7 2.314(2) .
Tb2 O8 2.292(2) .
Tb2 O9 2.433(2) .
Tb2 O10 2.348(3) .
Tb2 O11 2.341(2) .
Tb2 O12 2.361(2) 2_567
Tb2 O14 2.424(2) 1_545
Tb2 O15 2.546(2) 1_545
Tb2 C24 2.853(3) 1_545
O1 C13 1.230(5) .
O2 C13 1.252(4) .
O3 H3A 0.8524 .
O3 H3B 0.8516 .
O4 C6 1.255(4) .
O5 Tb1 2.332(2) 2_676
O5 C6 1.248(4) .
O6 Tb1 2.315(2) 2_566
O6 C12 1.251(4) .
O7 C12 1.253(4) .
O8 C31 1.257(4) .
O9 H9A 0.8518 .
O9 H9B 0.8513 .
O10 H10A 0.8391 .
O10 H10B 0.8370 .
O11 Tb1 2.747(2) 2_566
O11 C30 1.269(4) .
O12 Tb2 2.361(2) 2_567
O12 C31 1.254(4) .
O13 Tb1 2.443(2) 2_566
O13 C30 1.245(4) .
O14 Tb2 2.424(2) 1_565
O14 C24 1.250(4) .
O15 Tb1 2.420(2) 2_576
O15 Tb2 2.546(2) 1_565
O15 C24 1.280(4) .
N1 C16 1.348(4) .
N1 C17 1.334(4) .
N2 C7 1.339(4) .
N2 C11 1.346(4) .
N3 C1 1.345(4) .
N3 C5 1.340(5) .
N4 C34 1.346(5) .
N4 C35 1.339(5) .
N5 C25 1.355(4) .
N5 C29 1.333(4) .
N6 C19 1.335(5) .
N6 C23 1.338(5) .
C1 C2 1.399(5) .
C1 C7 1.495(4) .
C2 H2 0.9300 .
C2 C3 1.387(4) .
C3 C4 1.379(5) .
C3 C6 1.511(4) .
C4 H4 0.9300 .
C4 C5 1.385(5) .
C5 H5 0.9300 .
C7 C8 1.385(5) .
C8 H8 0.9300 .
C8 C9 1.388(4) .
C9 C10 1.374(5) .
C9 C12 1.505(4) .
C10 H10 0.9300 .
C10 C11 1.385(5) .
C11 H11 0.9300 .
C13 C14 1.523(5) .
C14 C15 1.384(5) .
C14 C18 1.390(5) .
C15 H15 0.9300 .
C15 C16 1.396(5) .
C16 C16 1.496(7) 2_776
C17 H17 0.9300 .
C17 C18 1.389(5) .
C18 H18 0.9300 .
C19 C20 1.398(4) .
C19 C25 1.484(4) .
C20 H20 0.9300 .
C20 C21 1.383(4) .
C21 C22 1.379(5) .
C21 C24 1.501(4) .
C22 H22 0.9300 .
C22 C23 1.383(5) .
C23 H23 0.9300 .
C24 Tb2 2.853(3) 1_565
C25 C26 1.397(4) .
C26 H26 0.9300 .
C26 C27 1.385(4) .
C27 C28 1.386(5) .
C27 C30 1.510(4) .
C28 H28 0.9300 .
C28 C29 1.383(4) .
C29 H29 0.9300 .
C30 Tb1 2.970(3) 2_566
C31 C32 1.490(5) .
C32 C33 1.386(5) .
C32 C36 1.372(5) .
C33 H33 0.9300 .
C33 C34 1.378(5) .
C34 C34 1.489(6) 2_577
C35 H35 0.9300 .
C35 C36 1.381(5) .
C36 H36 0.9300 .
O16 H16A 0.8493 .
O16 H16B 0.8508 .
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
O10 H10A O16 0.84 1.97 2.660(5) 138.8 .
O10 H10B O1 0.84 1.85 2.682(4) 172.8 2_566
O16 H16B N6 0.85 2.00 2.799(5) 156.9 2_467
