#------------------------------------------------------------------------------
#$Date: 2018-03-17 07:06:32 +0100 (Sat 17 de Mar de 2018) $
#$Revision: 207002 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/03/7230306.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_7230306
loop_
_publ_author_name
'Goel, Nidhi'
'Kumar, Naresh'
_publ_section_title
;
 A dual-functional luminescent Tb(iii) metal--organic framework for the
 selective sensing of acetone and TNP in water
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              10746
_journal_paper_doi               10.1039/C7RA13494K
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C23 H18 N5 O8 Tb, C3 H7 N O'
_chemical_formula_sum            'C26 H25 N6 O9 Tb'
_chemical_formula_weight         724.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2018-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                109.254(2)
_cell_angle_beta                 100.428(2)
_cell_angle_gamma                108.162(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4848(4)
_cell_length_b                   10.6394(4)
_cell_length_c                   13.7737(5)
_cell_measurement_reflns_used    90
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      28.315
_cell_measurement_theta_min      2.145
_cell_volume                     1307.48(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture CMOS diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            50672
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         2.145
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2014)'
_exptl_crystal_colour            Yellow-orange
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       Concave
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   0.779
_exptl_transmission_factor_min   0.678
_refine_diff_density_max         1.904
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.779
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.779
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0320
_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)+(0.1000P)²+0.5808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5654
_reflns_number_total             6491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra13494k2.cif
_cod_data_source_block           TPA-MOF
_cod_database_code               7230306
_shelx_shelxl_version_number     2014/7
_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_min   0.677
_shelx_estimated_absorpt_t_max   0.778
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
Tb1 Tb 0.58090(2) 0.43469(2) 0.17935(2) 0.00971(7) Uani 1 1 d . .
O1 O 0.5940(3) 0.3665(3) 0.0072(2) 0.0146(6) Uani 1 1 d . .
O2 O 0.5522(3) 0.4497(3) -0.1180(2) 0.0128(5) Uani 1 1 d . .
O3 O 0.3795(3) 0.4361(3) 0.2644(2) 0.0175(6) Uani 1 1 d . .
O4 O 0.3297(3) 0.2630(3) 0.1085(2) 0.0198(6) Uani 1 1 d . .
O5 O 0.8161(3) 0.4562(3) 0.2350(2) 0.0207(6) Uani 1 1 d . .
O6 O 0.4356(3) -0.1815(3) -0.1249(2) 0.0149(6) Uani 1 1 d . .
O7 O 0.4281(3) -0.3023(3) -0.2912(2) 0.0155(6) Uani 1 1 d . .
O8 O 0.1653(4) 0.2706(5) 0.1841(3) 0.0451(10) Uani 1 1 d . .
O9 O 0.8591(4) 0.1711(4) 0.7758(3) 0.0297(7) Uani 1 1 d . .
N1 N 0.6780(3) 0.6311(3) 0.3711(3) 0.0130(6) Uani 1 1 d . .
N2 N 0.7441(3) 0.6915(3) 0.2047(3) 0.0132(6) Uani 1 1 d . .
N3 N 0.2880(4) 0.3225(4) 0.1849(3) 0.0210(7) Uani 1 1 d . .
N4 N 0.5174(3) 0.0615(3) -0.4638(2) 0.0121(6) Uani 1 1 d . .
N5 N 1.0407(4) 0.5239(4) 0.3352(3) 0.0206(7) Uani 1 1 d . .
N6 N 0.8590(4) 0.1879(4) 0.9460(3) 0.0241(8) Uani 1 1 d . .
C1 C 0.6479(4) 0.6030(4) 0.4531(3) 0.0161(8) Uani 1 1 d . .
H1 H 0.6008 0.5044 0.4409 0.019 Uiso 1 1 calc R U
C2 C 0.6816(4) 0.7105(5) 0.5567(3) 0.0181(8) Uani 1 1 d . .
H2 H 0.6583 0.6846 0.6129 0.022 Uiso 1 1 calc R U
C3 C 0.7482(4) 0.8530(5) 0.5761(3) 0.0189(8) Uani 1 1 d . .
H3 H 0.7706 0.9278 0.6455 0.023 Uiso 1 1 calc R U
C4 C 0.7831(4) 0.8870(4) 0.4909(3) 0.0152(8) Uani 1 1 d . .
C5 C 0.8512(4) 1.0348(4) 0.5053(3) 0.0174(8) Uani 1 1 d . .
H5 H 0.8735 1.1121 0.5734 0.021 Uiso 1 1 calc R U
C6 C 0.8835(5) 1.0643(4) 0.4226(3) 0.0205(9) Uani 1 1 d . .
H6 H 0.9287 1.1626 0.4334 0.025 Uiso 1 1 calc R U
C7 C 0.8510(4) 0.9505(4) 0.3189(3) 0.0157(8) Uani 1 1 d . .
C8 C 0.8824(5) 0.9775(4) 0.2310(3) 0.0203(9) Uani 1 1 d . .
H8 H 0.9289 1.0742 0.2389 0.024 Uiso 1 1 calc R U
C9 C 0.8452(4) 0.8629(4) 0.1340(3) 0.0196(8) Uani 1 1 d . .
H9 H 0.8667 0.8791 0.0739 0.024 Uiso 1 1 calc R U
C10 C 0.7753(4) 0.7219(4) 0.1238(3) 0.0165(8) Uani 1 1 d . .
H10 H 0.7489 0.6436 0.0554 0.020 Uiso 1 1 calc R U
C11 C 0.7471(4) 0.7727(4) 0.3897(3) 0.0143(7) Uani 1 1 d . .
C12 C 0.7830(4) 0.8051(4) 0.3019(3) 0.0128(7) Uani 1 1 d . .
C13 C 0.5601(4) 0.3511(4) -0.0899(3) 0.0099(7) Uani 1 1 d . .
C14 C 0.5305(4) 0.2060(4) -0.1768(3) 0.0099(7) Uani 1 1 d . .
C15 C 0.4985(4) 0.0816(4) -0.1549(3) 0.0103(7) Uani 1 1 d . .
H15 H 0.4963 0.0886 -0.0847 0.012 Uiso 1 1 calc R U
C16 C 0.4702(4) -0.0520(4) -0.2372(3) 0.0101(7) Uani 1 1 d . .
C17 C 0.4745(4) -0.0631(4) -0.3404(3) 0.0107(7) Uani 1 1 d . .
H17 H 0.4557 -0.1543 -0.3959 0.013 Uiso 1 1 calc R U
C18 C 0.5064(4) 0.0605(4) -0.3612(3) 0.0116(7) Uani 1 1 d . .
C19 C 0.5332(4) 0.1939(4) -0.2801(3) 0.0122(7) Uani 1 1 d . .
H19 H 0.5536 0.2776 -0.2953 0.015 Uiso 1 1 calc R U
C20 C 0.4418(4) -0.1862(4) -0.2162(3) 0.0102(7) Uani 1 1 d . .
C21 C 0.9425(5) 0.5413(5) 0.2737(3) 0.0216(9) Uani 1 1 d . .
H21 H 0.9699 0.6243 0.2577 0.026 Uiso 1 1 calc R U
C22 C 1.1895(5) 0.6229(5) 0.3746(5) 0.0377(13) Uani 1 1 d . .
H22A H 1.2040 0.6854 0.3355 0.056 Uiso 1 1 calc R U
H22B H 1.2479 0.5666 0.3626 0.056 Uiso 1 1 calc R U
H22C H 1.2166 0.6830 0.4523 0.056 Uiso 1 1 calc R U
C23 C 1.0076(6) 0.3982(5) 0.3615(4) 0.0318(11) Uani 1 1 d . .
H23A H 0.9048 0.3434 0.3357 0.048 Uiso 1 1 calc R U
H23B H 1.0432 0.4306 0.4402 0.048 Uiso 1 1 calc R U
H23C H 1.0524 0.3360 0.3262 0.048 Uiso 1 1 calc R U
C24 C 0.8292(5) 0.1158(6) 0.8422(5) 0.0374(12) Uani 1 1 d . .
H24 H 0.7809 0.0132 0.8135 0.045 Uiso 1 1 calc R U
C25 C 0.8167(6) 0.1170(7) 1.0161(5) 0.0438(14) Uani 1 1 d . .
H25A H 0.7760 0.0114 0.9747 0.066 Uiso 1 1 calc R U
H25B H 0.7460 0.1467 1.0434 0.066 Uiso 1 1 calc R U
H25C H 0.8996 0.1452 1.0772 0.066 Uiso 1 1 calc R U
C26 C 0.9274(7) 0.3444(6) 0.9969(5) 0.0453(14) Uani 1 1 d . .
H26A H 0.9457 0.3813 0.9421 0.068 Uiso 1 1 calc R U
H26B H 1.0172 0.3745 1.0522 0.068 Uiso 1 1 calc R U
H26C H 0.8659 0.3838 1.0310 0.068 Uiso 1 1 calc R U
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
O1 Tb1 O2 82.11(9) . 2_665
O1 Tb1 O5 86.77(10) . .
O2 Tb1 O5 141.45(10) 2_665 .
O1 Tb1 O7 128.55(9) . 2_655
O2 Tb1 O7 137.04(9) 2_665 2_655
O5 Tb1 O7 76.93(10) . 2_655
O1 Tb1 O4 90.10(10) . .
O2 Tb1 O4 72.92(9) 2_665 .
O5 Tb1 O4 144.15(10) . .
O7 Tb1 O4 77.34(10) 2_655 .
O1 Tb1 O6 75.27(9) . 2_655
O2 Tb1 O6 136.16(9) 2_665 2_655
O5 Tb1 O6 74.55(10) . 2_655
O7 Tb1 O6 53.44(8) 2_655 2_655
O4 Tb1 O6 70.13(10) . 2_655
O1 Tb1 N1 147.01(10) . .
O2 Tb1 N1 92.20(10) 2_665 .
O5 Tb1 N1 77.59(10) . .
O7 Tb1 N1 76.12(9) 2_655 .
O4 Tb1 N1 119.36(10) . .
O6 Tb1 N1 126.32(9) 2_655 .
O1 Tb1 O3 135.14(10) . .
O2 Tb1 O3 67.88(9) 2_665 .
O5 Tb1 O3 137.13(10) . .
O7 Tb1 O3 69.33(9) 2_655 .
O4 Tb1 O3 50.34(9) . .
O6 Tb1 O3 103.76(9) 2_655 .
N1 Tb1 O3 69.38(10) . .
O1 Tb1 N2 83.81(10) . .
O2 Tb1 N2 69.04(10) 2_665 .
O5 Tb1 N2 73.15(10) . .
O7 Tb1 N2 134.02(10) 2_655 .
O4 Tb1 N2 141.94(10) . .
O6 Tb1 N2 142.20(10) 2_655 .
N1 Tb1 N2 63.98(10) . .
O3 Tb1 N2 113.20(9) . .
O1 Tb1 C20 101.92(10) . 2_655
O2 Tb1 C20 143.18(10) 2_665 2_655
O5 Tb1 C20 75.24(10) . 2_655
O7 Tb1 C20 26.83(9) 2_655 2_655
O4 Tb1 C20 70.52(10) . 2_655
O6 Tb1 C20 26.66(9) 2_655 2_655
N1 Tb1 C20 101.87(10) . 2_655
O3 Tb1 C20 85.42(9) . 2_655
N2 Tb1 C20 147.48(10) . 2_655
O1 Tb1 N3 112.82(10) . .
O2 Tb1 N3 68.00(10) 2_665 .
O5 Tb1 N3 148.81(10) . .
O7 Tb1 N3 71.88(10) 2_655 .
O4 Tb1 N3 24.99(10) . .
O6 Tb1 N3 86.85(10) 2_655 .
N1 Tb1 N3 94.60(10) . .
O3 Tb1 N3 25.36(10) . .
N2 Tb1 N3 130.63(10) . .
C20 Tb1 N3 77.01(10) 2_655 .
C13 O1 Tb1 154.6(2) . .
C13 O2 Tb1 150.6(2) . 2_665
N3 O3 Tb1 93.3(2) . .
N3 O4 Tb1 99.2(2) . .
C21 O5 Tb1 145.1(3) . .
C20 O6 Tb1 90.7(2) . 2_655
C20 O7 Tb1 94.4(2) . 2_655
C1 N1 C11 117.8(3) . .
C1 N1 Tb1 121.6(3) . .
C11 N1 Tb1 120.0(2) . .
C10 N2 C12 117.4(3) . .
C10 N2 Tb1 123.3(3) . .
C12 N2 Tb1 118.6(2) . .
O8 N3 O4 121.8(4) . .
O8 N3 O3 121.0(4) . .
O4 N3 O3 117.2(3) . .
O8 N3 Tb1 177.5(3) . .
O4 N3 Tb1 55.81(19) . .
O3 N3 Tb1 61.36(19) . .
N4 N4 C18 113.7(4) 2_654 .
C21 N5 C23 121.2(4) . .
C21 N5 C22 122.3(4) . .
C23 N5 C22 116.4(4) . .
C24 N6 C26 121.5(5) . .
C24 N6 C25 122.3(5) . .
C26 N6 C25 116.0(4) . .
N1 C1 C2 123.6(4) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 119.4(4) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C2 C3 C4 118.6(4) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C11 C4 C3 118.6(4) . .
C11 C4 C5 119.9(4) . .
C3 C4 C5 121.5(4) . .
C6 C5 C4 120.3(4) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 121.3(4) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C12 C7 C8 117.5(3) . .
C12 C7 C6 119.8(4) . .
C8 C7 C6 122.7(4) . .
C9 C8 C7 119.1(4) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C8 C9 C10 119.5(4) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
N2 C10 C9 123.4(4) . .
N2 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
N1 C11 C4 122.0(3) . .
N1 C11 C12 118.5(3) . .
C4 C11 C12 119.5(3) . .
N2 C12 C7 123.2(3) . .
N2 C12 C11 117.5(3) . .
C7 C12 C11 119.2(3) . .
O2 C13 O1 124.1(3) . .
O2 C13 C14 118.2(3) . .
O1 C13 C14 117.7(3) . .
C19 C14 C15 119.6(3) . .
C19 C14 C13 120.0(3) . .
C15 C14 C13 120.4(3) . .
C16 C15 C14 119.4(3) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
C15 C16 C17 120.7(3) . .
C15 C16 C20 121.2(3) . .
C17 C16 C20 118.0(3) . .
C18 C17 C16 119.5(3) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C17 C18 C19 120.3(3) . .
C17 C18 N4 123.8(3) . .
C19 C18 N4 115.9(3) . .
C18 C19 C14 120.6(3) . .
C18 C19 H19 119.7 . .
C14 C19 H19 119.7 . .
O6 C20 O7 121.2(3) . .
O6 C20 C16 120.1(3) . .
O7 C20 C16 118.7(3) . .
O6 C20 Tb1 62.60(19) . 2_655
O7 C20 Tb1 58.76(18) . 2_655
C16 C20 Tb1 173.5(2) . 2_655
O5 C21 N5 124.1(4) . .
O5 C21 H21 118.0 . .
N5 C21 H21 118.0 . .
N5 C22 H22A 109.5 . .
N5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N5 C23 H23A 109.5 . .
N5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O9 C24 N6 125.6(5) . .
O9 C24 H24 117.2 . .
N6 C24 H24 117.2 . .
N6 C25 H25A 109.5 . .
N6 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N6 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N6 C26 H26A 109.5 . .
N6 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N6 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.284(2) .
Tb1 O2 2.347(3) 2_665
Tb1 O5 2.360(3) .
Tb1 O7 2.401(3) 2_655
Tb1 O4 2.474(3) .
Tb1 O6 2.486(3) 2_655
Tb1 N1 2.537(3) .
Tb1 O3 2.596(3) .
Tb1 N2 2.599(3) .
Tb1 C20 2.800(4) 2_655
Tb1 N3 2.953(3) .
O1 C13 1.260(4) .
O2 C13 1.251(4) .
O2 Tb1 2.346(3) 2_665
O3 N3 1.267(5) .
O4 N3 1.263(5) .
O5 C21 1.240(5) .
O6 C20 1.257(4) .
O6 Tb1 2.486(3) 2_655
O7 C20 1.268(4) .
O7 Tb1 2.401(3) 2_655
O8 N3 1.228(5) .
O9 C24 1.275(7) .
N1 C1 1.327(5) .
N1 C11 1.363(5) .
N2 C10 1.326(5) .
N2 C12 1.358(5) .
N4 N4 1.244(6) 2_654
N4 C18 1.442(4) .
N5 C21 1.311(6) .
N5 C23 1.454(6) .
N5 C22 1.460(6) .
N6 C24 1.302(7) .
N6 C26 1.443(7) .
N6 C25 1.458(7) .
C1 C2 1.399(6) .
C1 H1 0.9500 .
C2 C3 1.365(6) .
C2 H2 0.9500 .
C3 C4 1.413(6) .
C3 H3 0.9500 .
C4 C11 1.404(5) .
C4 C5 1.437(6) .
C5 C6 1.349(6) .
C5 H5 0.9500 .
C6 C7 1.431(5) .
C6 H6 0.9500 .
C7 C12 1.403(5) .
C7 C8 1.405(6) .
C8 C9 1.365(6) .
C8 H8 0.9500 .
C9 C10 1.396(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.442(5) .
C13 C14 1.504(5) .
C14 C19 1.391(5) .
C14 C15 1.406(5) .
C15 C16 1.395(5) .
C15 H15 0.9500 .
C16 C17 1.398(5) .
C16 C20 1.499(5) .
C17 C18 1.390(5) .
C17 H17 0.9500 .
C18 C19 1.391(5) .
C19 H19 0.9500 .
C20 Tb1 2.800(4) 2_655
C21 H21 0.9500 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
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
C25 H25C O8 0.98 2.57 3.480(7) 154.1 1_656
C25 H25B O6 0.98 2.44 3.406(6) 168.2 2_656
C25 H25A O4 0.98 2.53 3.500(7) 172.5 2_656
C23 H23C O8 0.98 2.48 3.350(7) 147.2 1_655
C22 H22B O3 0.98 2.51 3.434(6) 157.5 1_655
C22 H22A O9 0.98 2.63 3.559(7) 158.1 2_766
C21 H21 O9 0.95 2.59 3.475(6) 155.5 2_766
C10 H10 O2 0.95 2.55 3.398(5) 148.0 .
C9 H9 O4 0.95 2.55 3.101(5) 116.9 2_665
C2 H2 O3 0.95 2.45 3.376(5) 163.9 2_666
C1 H1 O7 0.95 2.33 2.984(5) 125.9 2_655
C1 H1 O7 0.95 2.33 2.984(5) 125.9 2_655
C2 H2 O3 0.95 2.45 3.376(5) 163.9 2_666
C9 H9 O4 0.95 2.55 3.101(5) 116.9 2_665
C10 H10 O2 0.95 2.55 3.398(5) 148.0 .
C21 H21 O9 0.95 2.59 3.475(6) 155.5 2_766
C22 H22A O9 0.98 2.63 3.559(7) 158.1 2_766
C22 H22B O3 0.98 2.51 3.434(6) 157.5 1_655
C23 H23C O8 0.98 2.48 3.350(7) 147.2 1_655
C25 H25A O4 0.98 2.53 3.500(7) 172.5 2_656
C25 H25B O6 0.98 2.44 3.406(6) 168.2 2_656
C25 H25C O8 0.98 2.57 3.480(7) 154.1 1_656
C1 H1 O7 0.95 2.33 2.984(5) 125.9 2_655
C2 H2 O3 0.95 2.45 3.376(5) 163.9 2_666
C9 H9 O4 0.95 2.55 3.101(5) 116.9 2_665
C10 H10 O2 0.95 2.55 3.398(5) 148.0 .
C21 H21 O9 0.95 2.59 3.475(6) 155.5 2_766
C22 H22A O9 0.98 2.63 3.559(7) 158.1 2_766
C22 H22B O3 0.98 2.51 3.434(6) 157.5 1_655
C23 H23C O8 0.98 2.48 3.350(7) 147.2 1_655
C25 H25A O4 0.98 2.53 3.500(7) 172.5 2_656
C25 H25B O6 0.98 2.44 3.406(6) 168.2 2_656
C25 H25C O8 0.98 2.57 3.480(7) 154.1 1_656
C1 H1 O7 0.95 2.33 2.984(5) 125.9 2_655
C2 H2 O3 0.95 2.45 3.376(5) 163.9 2_666
C9 H9 O4 0.95 2.55 3.101(5) 116.9 2_665
C10 H10 O2 0.95 2.55 3.398(5) 148.0 .
C21 H21 O9 0.95 2.59 3.475(6) 155.5 2_766
C22 H22A O9 0.98 2.63 3.559(7) 158.1 2_766
C22 H22B O3 0.98 2.51 3.434(6) 157.5 1_655
C23 H23C O8 0.98 2.48 3.350(7) 147.2 1_655
C25 H25A O4 0.98 2.53 3.500(7) 172.5 2_656
C25 H25B O6 0.98 2.44 3.406(6) 168.2 2_656
C25 H25C O8 0.98 2.57 3.480(7) 154.1 1_656
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
Tb1 O4 N3 O8 -179.1(4) .
Tb1 O4 N3 O3 -1.2(4) .
Tb1 O3 N3 O8 179.0(4) .
Tb1 O3 N3 O4 1.1(4) .
C11 N1 C1 C2 0.8(6) .
Tb1 N1 C1 C2 -170.5(3) .
N1 C1 C2 C3 0.5(6) .
C1 C2 C3 C4 -1.1(6) .
C2 C3 C4 C11 0.3(6) .
C2 C3 C4 C5 179.0(4) .
C11 C4 C5 C6 -1.4(6) .
C3 C4 C5 C6 180.0(4) .
C4 C5 C6 C7 0.1(6) .
C5 C6 C7 C12 0.6(6) .
C5 C6 C7 C8 179.6(4) .
C12 C7 C8 C9 0.4(6) .
C6 C7 C8 C9 -178.6(4) .
C7 C8 C9 C10 0.8(6) .
C12 N2 C10 C9 -0.1(6) .
Tb1 N2 C10 C9 170.2(3) .
C8 C9 C10 N2 -1.0(6) .
C1 N1 C11 C4 -1.6(6) .
Tb1 N1 C11 C4 169.8(3) .
C1 N1 C11 C12 178.9(3) .
Tb1 N1 C11 C12 -9.7(5) .
C3 C4 C11 N1 1.0(6) .
C5 C4 C11 N1 -177.6(4) .
C3 C4 C11 C12 -179.4(4) .
C5 C4 C11 C12 1.9(6) .
C10 N2 C12 C7 1.4(6) .
Tb1 N2 C12 C7 -169.3(3) .
C10 N2 C12 C11 179.0(3) .
Tb1 N2 C12 C11 8.3(4) .
C8 C7 C12 N2 -1.6(6) .
C6 C7 C12 N2 177.5(4) .
C8 C7 C12 C11 -179.1(4) .
C6 C7 C12 C11 -0.1(6) .
N1 C11 C12 N2 0.7(5) .
C4 C11 C12 N2 -178.8(3) .
N1 C11 C12 C7 178.4(4) .
C4 C11 C12 C7 -1.1(6) .
Tb1 O2 C13 O1 -97.2(6) 2_665
Tb1 O2 C13 C14 84.2(5) 2_665
Tb1 O1 C13 O2 49.3(8) .
Tb1 O1 C13 C14 -132.2(5) .
O2 C13 C14 C19 17.3(5) .
O1 C13 C14 C19 -161.3(3) .
O2 C13 C14 C15 -162.0(3) .
O1 C13 C14 C15 19.3(5) .
C19 C14 C15 C16 0.1(5) .
C13 C14 C15 C16 179.4(3) .
C14 C15 C16 C17 0.6(5) .
C14 C15 C16 C20 177.3(3) .
C15 C16 C17 C18 -0.5(6) .
C20 C16 C17 C18 -177.3(3) .
C16 C17 C18 C19 -0.3(6) .
C16 C17 C18 N4 178.2(3) .
N4 N4 C18 C17 6.3(6) 2_654
N4 N4 C18 C19 -175.1(4) 2_654
C17 C18 C19 C14 1.0(6) .
N4 C18 C19 C14 -177.7(3) .
C15 C14 C19 C18 -0.8(6) .
C13 C14 C19 C18 179.8(3) .
Tb1 O6 C20 O7 5.0(4) 2_655
Tb1 O6 C20 C16 -173.2(3) 2_655
Tb1 O7 C20 O6 -5.1(4) 2_655
Tb1 O7 C20 C16 173.0(3) 2_655
C15 C16 C20 O6 3.9(5) .
C17 C16 C20 O6 -179.3(3) .
C15 C16 C20 O7 -174.3(3) .
C17 C16 C20 O7 2.5(5) .
Tb1 O5 C21 N5 148.9(4) .
C23 N5 C21 O5 1.3(7) .
C22 N5 C21 O5 176.9(4) .
C26 N6 C24 O9 2.3(8) .
C25 N6 C24 O9 177.8(5) .
