#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:59:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180283 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/69/7116927.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_7116927
loop_
_publ_author_name
'Yin-Ling Hou'
'Hang Xu'
'Rui-Rui Cheng'
'Bin Zhao'
_publ_section_title
;
 Controlled lanthanide-organic framework nanospheres as reversible and
 sensitive luminescent sensors for practical applications
;
_journal_name_full               Chem.Commun.
_journal_page_first              6769
_journal_paper_doi               10.1039/C5cc01181G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C33 H47 N7 O22 Tb2'
_chemical_formula_weight         1211.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-04 deposited with the CCDC.
2015-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                99.513(4)
_cell_angle_beta                 90.402(5)
_cell_angle_gamma                116.522(6)
_cell_formula_units_Z            2
_cell_length_a                   13.0090(10)
_cell_length_b                   13.7701(7)
_cell_length_c                   15.0439(7)
_cell_measurement_reflns_used    7008
_cell_measurement_temperature    122.20(10)
_cell_measurement_theta_max      29.1830
_cell_measurement_theta_min      2.3543
_cell_volume                     2368.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122.20(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω 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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15291
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    3.046
_exptl_absorpt_correction_T_max  0.6102
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         9.674
_refine_diff_density_min         -2.815
_refine_diff_density_rms         0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    Constrained
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         8185
_refine_ls_number_restraints     374
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0915
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1411P)²+72.6862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2578
_reflns_number_gt                6527
_reflns_number_total             8185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01181g2.cif
_cod_data_source_block           added_by_encifer_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        2368.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116927
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
C1A C 0.223(7) 0.735(6) 0.737(3) 0.058(9) Uani 0.33 1 d PDU A 2
H1AA H 0.2264 0.6808 0.6901 0.086 Uiso 0.33 1 calc PR A 2
H1AB H 0.2924 0.8033 0.7421 0.086 Uiso 0.33 1 calc PR A 2
H1AC H 0.1577 0.7469 0.7232 0.086 Uiso 0.33 1 calc PR A 2
C1B C 0.279(3) 0.786(3) 0.776(3) 0.068(7) Uani 0.67 1 d PDU A 1
H1BA H 0.2355 0.8246 0.7650 0.101 Uiso 0.67 1 calc PR A 1
H1BB H 0.2971 0.7564 0.7193 0.101 Uiso 0.67 1 calc PR A 1
H1BC H 0.3496 0.8370 0.8125 0.101 Uiso 0.67 1 calc PR A 1
C2 C 0.238(3) 0.605(2) 0.814(2) 0.076(6) Uani 1 1 d U A .
H2A H 0.1753 0.5429 0.8307 0.115 Uiso 1 1 calc R . .
H2B H 0.3066 0.6258 0.8529 0.115 Uiso 1 1 calc R . .
H2C H 0.2518 0.5868 0.7524 0.115 Uiso 1 1 calc R . .
C3 C 0.1452(18) 0.7095(17) 0.8831(14) 0.046(3) Uani 1 1 d U A .
H3 H 0.1217 0.6602 0.9230 0.055 Uiso 1 1 calc R . .
C4 C -0.224(2) 0.655(2) 0.6468(16) 0.066(6) Uani 1 1 d U . .
H4A H -0.2421 0.5902 0.6727 0.099 Uiso 1 1 calc R . .
H4B H -0.2509 0.6324 0.5837 0.099 Uiso 1 1 calc R . .
H4C H -0.2609 0.6957 0.6773 0.099 Uiso 1 1 calc R . .
C5 C -0.0306(19) 0.7349(18) 0.5780(12) 0.050(5) Uani 1 1 d U . .
H5A H 0.0476 0.7894 0.5967 0.076 Uiso 1 1 calc R . .
H5B H -0.0625 0.7576 0.5324 0.076 Uiso 1 1 calc R . .
H5C H -0.0320 0.6653 0.5536 0.076 Uiso 1 1 calc R . .
C6 C -0.0484(16) 0.7706(14) 0.7379(10) 0.036(3) Uani 1 1 d U A .
H6 H 0.0314 0.8118 0.7421 0.043 Uiso 1 1 calc R . .
C7 C 0.1367(12) 1.0746(11) 0.8670(10) 0.019(2) Uani 1 1 d U A .
C8 C 0.2376(12) 1.1254(11) 0.8101(9) 0.018(2) Uani 1 1 d U . .
C9 C 0.3069(11) 1.2397(11) 0.8291(10) 0.018(2) Uani 1 1 d U . .
H9 H 0.2898 1.2839 0.8741 0.022 Uiso 1 1 calc R . .
C10 C 0.3997(13) 1.2862(12) 0.7812(11) 0.023(2) Uani 1 1 d U . .
C11 C 0.4209(13) 1.2208(12) 0.7088(11) 0.026(3) Uani 1 1 d U . .
H11 H 0.4836 1.2533 0.6759 0.031 Uiso 1 1 calc R . .
C12 C 0.3488(12) 1.1076(11) 0.6860(10) 0.021(2) Uani 1 1 d U . .
C13 C 0.2566(12) 1.0602(11) 0.7405(10) 0.019(2) Uani 1 1 d U . .
H13 H 0.2092 0.9843 0.7285 0.023 Uiso 1 1 calc R . .
C14 C 0.3643(12) 1.0346(12) 0.6086(10) 0.020(2) Uani 1 1 d U . .
C15 C 0.4493(13) 1.4658(11) 0.8622(12) 0.027(3) Uani 1 1 d U . .
H15A H 0.4509 1.4448 0.9204 0.033 Uiso 1 1 calc R . .
H15B H 0.3729 1.4581 0.8476 0.033 Uiso 1 1 calc R . .
C16 C 0.5382(14) 1.5829(12) 0.8657(12) 0.029(3) Uani 1 1 d U . .
H16A H 0.5356 1.6297 0.9205 0.035 Uiso 1 1 calc R . .
H16B H 0.6147 1.5874 0.8652 0.035 Uiso 1 1 calc R . .
C17 C 0.5751(12) 1.7271(11) 0.7836(10) 0.020(2) Uani 1 1 d U . .
C18 C 0.5414(12) 1.7668(11) 0.7155(10) 0.022(3) Uani 1 1 d U . .
H18 H 0.4778 1.7184 0.6750 0.026 Uiso 1 1 calc R . .
C19 C 0.5998(12) 1.8768(11) 0.7062(10) 0.019(2) Uani 1 1 d U . .
C20 C 0.6944(12) 1.9495(11) 0.7692(10) 0.018(2) Uani 1 1 d U . .
H20 H 0.7331 2.0240 0.7657 0.022 Uiso 1 1 calc R . .
C21 C 0.7303(12) 1.9103(11) 0.8371(10) 0.019(2) Uani 1 1 d U . .
C22 C 0.6730(13) 1.7990(12) 0.8428(11) 0.023(3) Uani 1 1 d U . .
H22 H 0.6998 1.7724 0.8858 0.028 Uiso 1 1 calc R . .
C23 C 0.8291(12) 1.9867(11) 0.9044(10) 0.019(2) Uani 1 1 d U . .
C24 C 0.5621(12) 1.9220(11) 0.6381(9) 0.017(2) Uani 1 1 d U . .
C25 C 0.026(2) 0.9718(18) 0.3468(17) 0.061(5) Uani 1 1 d U . .
H25A H 0.0792 1.0249 0.3144 0.092 Uiso 1 1 calc R . .
H25B H 0.0305 1.0065 0.4085 0.092 Uiso 1 1 calc R . .
H25C H -0.0508 0.9435 0.3190 0.092 Uiso 1 1 calc R . .
C26 C 0.0099(19) 0.7892(17) 0.2639(16) 0.054(5) Uani 1 1 d U . .
H26A H -0.0683 0.7716 0.2459 0.081 Uiso 1 1 calc R . .
H26B H 0.0125 0.7255 0.2796 0.081 Uiso 1 1 calc R . .
H26C H 0.0565 0.8113 0.2148 0.081 Uiso 1 1 calc R . .
C27 C 0.1281(15) 0.8880(14) 0.4092(12) 0.033(3) Uani 1 1 d U . .
H27 H 0.1567 0.9490 0.4562 0.040 Uiso 1 1 calc R . .
C28 C 0.106(3) 0.596(3) 0.1281(19) 0.092(8) Uani 1 1 d U . .
H28A H 0.1129 0.6626 0.1103 0.138 Uiso 1 1 calc R . .
H28B H 0.0316 0.5581 0.1492 0.138 Uiso 1 1 calc R . .
H28C H 0.1153 0.5495 0.0772 0.138 Uiso 1 1 calc R . .
C29 C 0.214(3) 0.532(2) 0.230(2) 0.096(8) Uani 1 1 d U . .
H29A H 0.2737 0.5229 0.1977 0.144 Uiso 1 1 calc R . .
H29B H 0.1432 0.4652 0.2156 0.144 Uiso 1 1 calc R . .
H29C H 0.2360 0.5485 0.2940 0.144 Uiso 1 1 calc R . .
C30 C 0.2513(19) 0.7207(18) 0.2516(14) 0.053(4) Uani 1 1 d U . .
H30 H 0.2375 0.7762 0.2348 0.064 Uiso 1 1 calc R . .
N1 N -0.1563(11) 0.6361(10) 1.0069(9) 0.028(2) Uani 1 1 d U . .
N2 N 0.2112(16) 0.6962(15) 0.8236(12) 0.054(3) Uani 1 1 d DU . .
N3 N -0.1001(14) 0.7232(13) 0.6570(9) 0.040(3) Uani 1 1 d U . .
N4 N 0.0555(13) 0.8824(12) 0.3446(11) 0.039(3) Uani 1 1 d U . .
N5 N 0.1987(18) 0.6259(17) 0.2032(14) 0.069(4) Uani 1 1 d U . .
N6 N 0.2772(17) 0.6366(13) 0.5120(11) 0.048(3) Uani 1 1 d U . .
O1 O -0.0473(10) 0.6828(9) 1.0245(8) 0.032(2) Uani 1 1 d U . .
O2 O -0.1960(9) 0.6787(9) 0.9573(8) 0.031(2) Uani 1 1 d U . .
O3 O -0.2168(12) 0.5544(10) 1.0365(10) 0.048(3) Uani 1 1 d U . .
O4 O 0.1101(11) 0.7779(11) 0.8934(9) 0.045(3) Uani 1 1 d U . .
O5 O -0.0944(11) 0.7664(10) 0.8098(7) 0.038(3) Uani 1 1 d U . .
O6 O 0.1037(9) 0.9745(8) 0.8712(7) 0.026(2) Uani 1 1 d U . .
O7 O 0.0979(9) 1.1361(8) 0.9063(7) 0.022(2) Uani 1 1 d U . .
O8 O 0.4748(9) 1.3974(8) 0.7949(8) 0.029(2) Uani 1 1 d U . .
O9 O 0.5121(9) 1.6184(8) 0.7870(7) 0.027(2) Uani 1 1 d U . .
O10 O 0.8868(7) 1.9511(7) 0.9426(6) 0.0132(17) Uani 1 1 d U . .
O11 O 0.8509(9) 2.0887(8) 0.9246(7) 0.023(2) Uani 1 1 d U . .
O12 O 0.6298(9) 2.0150(8) 0.6245(7) 0.026(2) Uani 1 1 d U . .
O13 O 0.4601(8) 1.8623(8) 0.5977(6) 0.021(2) Uani 1 1 d U . .
O14 O 0.2859(9) 0.9390(8) 0.5830(7) 0.022(2) Uani 1 1 d U . .
O15 O 0.4540(8) 1.0732(8) 0.5681(7) 0.022(2) Uani 1 1 d U . .
O16 O 0.2206(12) 0.6929(10) 0.5218(10) 0.048(3) Uani 1 1 d U . .
O17 O 0.3631(13) 0.6714(11) 0.4684(9) 0.048(3) Uani 1 1 d U . .
O18 O 0.2402(18) 0.5484(12) 0.5375(12) 0.076(5) Uani 1 1 d U . .
O19 O 0.3191(10) 0.7473(10) 0.3190(8) 0.037(3) Uani 1 1 d U . .
O20 O 0.1611(9) 0.8133(9) 0.4103(7) 0.027(2) Uani 1 1 d U . .
Tb1 Tb -0.00908(5) 0.85127(5) 0.96030(4) 0.0130(2) Uani 1 1 d . . .
Tb2 Tb 0.35606(5) 0.85596(5) 0.46486(4) 0.0142(2) Uani 1 1 d . . .
C31 C 0.248(3) 1.348(2) 0.6281(17) 0.079(6) Uani 1 1 d U . .
H31A H 0.1727 1.2865 0.6106 0.118 Uiso 1 1 calc R . .
H31B H 0.2458 1.4147 0.6199 0.118 Uiso 1 1 calc R . .
H31C H 0.2694 1.3535 0.6906 0.118 Uiso 1 1 calc R . .
C32 C 0.440(3) 1.428(2) 0.580(2) 0.090(7) Uani 1 1 d U . .
H32A H 0.4272 1.4908 0.5779 0.135 Uiso 1 1 calc R . .
H32B H 0.4832 1.4185 0.5300 0.135 Uiso 1 1 calc R . .
H32C H 0.4832 1.4390 0.6357 0.135 Uiso 1 1 calc R . .
C33 C 0.319(3) 1.237(3) 0.5250(18) 0.085(6) Uani 1 1 d U . .
H33 H 0.3796 1.2312 0.4972 0.102 Uiso 1 1 calc R . .
N7 N 0.331(3) 1.331(2) 0.5724(14) 0.080(5) Uani 1 1 d U . .
O21 O 0.217(2) 1.1520(19) 0.5180(14) 0.100(6) Uani 1 1 d U . .
O23 O -0.003(3) 0.547(3) 0.366(2) 0.070(10) Uani 0.50 1 d P . .
O22 O 0.693(3) 1.179(2) 0.936(2) 0.059(7) Uani 0.50 1 d PU . .
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
N2 C1A H1AA 109.5 . .
N2 C1A H1AB 109.5 . .
H1AA C1A H1AB 109.5 . .
N2 C1A H1AC 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
N2 C1B H1BA 109.5 . .
N2 C1B H1BB 109.5 . .
N2 C1B H1BC 109.5 . .
N2 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O4 C3 N2 128.1(18) . .
O4 C3 H3 116.0 . .
N2 C3 H3 116.0 . .
N3 C4 H4A 109.5 . .
N3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N3 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O5 C6 N3 126.8(18) . .
O5 C6 H6 116.6 . .
N3 C6 H6 116.6 . .
O7 C7 O6 126.7(13) . .
O7 C7 C8 117.3(12) . .
O6 C7 C8 116.0(12) . .
C13 C8 C9 121.0(13) . .
C13 C8 C7 120.2(12) . .
C9 C8 C7 118.8(12) . .
C10 C9 C8 119.7(13) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 O8 124.8(13) . .
C9 C10 C11 120.2(13) . .
O8 C10 C11 114.9(13) . .
C12 C11 C10 120.6(14) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 117.9(13) . .
C11 C12 C14 123.2(13) . .
C13 C12 C14 118.9(12) . .
C8 C13 C12 120.3(13) . .
C8 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
O14 C14 O15 121.9(13) . .
O14 C14 C12 119.2(12) . .
O15 C14 C12 118.8(13) . .
O14 C14 Tb2 50.2(7) . .
O15 C14 Tb2 72.0(8) . .
C12 C14 Tb2 169.2(10) . .
O8 C15 C16 108.1(13) . .
O8 C15 H15A 110.1 . .
C16 C15 H15A 110.1 . .
O8 C15 H15B 110.1 . .
C16 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
O9 C16 C15 107.3(13) . .
O9 C16 H16A 110.2 . .
C15 C16 H16A 110.2 . .
O9 C16 H16B 110.2 . .
C15 C16 H16B 110.2 . .
H16A C16 H16B 108.5 . .
O9 C17 C18 117.4(12) . .
O9 C17 C22 123.5(12) . .
C18 C17 C22 119.1(13) . .
C17 C18 C19 122.0(13) . .
C17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C18 C19 C20 118.3(12) . .
C18 C19 C24 122.9(12) . .
C20 C19 C24 118.6(12) . .
C21 C20 C19 120.3(13) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C22 C21 C20 120.2(13) . .
C22 C21 C23 119.2(12) . .
C20 C21 C23 120.6(12) . .
C21 C22 C17 120.0(13) . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
O10 C23 O11 120.9(12) . .
O10 C23 C21 120.2(12) . .
O11 C23 C21 118.8(12) . .
O10 C23 Tb1 64.9(7) . 2_687
O11 C23 Tb1 56.0(7) . 2_687
C21 C23 Tb1 174.2(10) . 2_687
O12 C24 O13 125.0(12) . .
O12 C24 C19 117.9(12) . .
O13 C24 C19 117.1(12) . .
N4 C25 H25A 109.5 . .
N4 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
N4 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N4 C26 H26A 109.5 . .
N4 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N4 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O20 C27 N4 123.1(16) . .
O20 C27 H27 118.5 . .
N4 C27 H27 118.5 . .
N5 C28 H28A 109.5 . .
N5 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N5 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N5 C29 H29A 109.5 . .
N5 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N5 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O19 C30 N5 126(2) . .
O19 C30 H30 116.8 . .
N5 C30 H30 116.8 . .
O3 N1 O2 122.8(14) . .
O3 N1 O1 120.6(14) . .
O2 N1 O1 116.6(11) . .
O3 N1 Tb1 172.0(11) . .
O2 N1 Tb1 59.0(7) . .
O1 N1 Tb1 58.3(7) . .
C3 N2 C2 122.2(18) . .
C3 N2 C1A 124(3) . .
C2 N2 C1A 109(3) . .
C3 N2 C1B 120(2) . .
C2 N2 C1B 117(2) . .
C1A N2 C1B 35(3) . .
C6 N3 C4 118.9(16) . .
C6 N3 C5 119.5(17) . .
C4 N3 C5 121.5(16) . .
C27 N4 C25 119.5(17) . .
C27 N4 C26 121.7(15) . .
C25 N4 C26 118.5(16) . .
C30 N5 C29 119(2) . .
C30 N5 C28 123(2) . .
C29 N5 C28 117(2) . .
O18 N6 O17 123.1(18) . .
O18 N6 O16 120(2) . .
O17 N6 O16 116.5(14) . .
O18 N6 Tb2 174.6(16) . .
O17 N6 Tb2 61.8(8) . .
O16 N6 Tb2 55.5(9) . .
N1 O1 Tb1 96.1(8) . .
N1 O2 Tb1 95.7(8) . .
C3 O4 Tb1 151.6(13) . .
C6 O5 Tb1 129.5(11) . .
C7 O6 Tb1 137.3(9) . .
C7 O7 Tb1 136.4(9) . 2_577
C10 O8 C15 115.8(11) . .
C17 O9 C16 116.2(11) . .
C23 O10 Tb1 159.1(9) . 1_665
C23 O10 Tb1 89.7(8) . 2_687
Tb1 O10 Tb1 105.7(3) 1_665 2_687
C23 O11 Tb1 97.9(8) . 2_687
C24 O12 Tb2 140.9(9) . 2_686
C24 O13 Tb2 136.8(9) . 1_565
C14 O14 Tb2 105.9(9) . .
C14 O15 Tb2 162.5(9) . 2_676
C14 O15 Tb2 83.1(8) . .
Tb2 O15 Tb2 102.5(3) 2_676 .
N6 O16 Tb2 99.1(12) . .
N6 O17 Tb2 93.2(10) . .
C30 O19 Tb2 137.2(11) . .
C27 O20 Tb2 122.7(10) . .
O6 Tb1 O7 135.6(3) . 2_577
O6 Tb1 O4 74.2(4) . .
O7 Tb1 O4 141.3(4) 2_577 .
O6 Tb1 O10 77.4(3) . 1_445
O7 Tb1 O10 72.6(3) 2_577 1_445
O4 Tb1 O10 146.1(4) . 1_445
O6 Tb1 O5 75.1(4) . .
O7 Tb1 O5 129.4(4) 2_577 .
O4 Tb1 O5 74.5(5) . .
O10 Tb1 O5 80.6(4) 1_445 .
O6 Tb1 O11 93.1(4) . 2_687
O7 Tb1 O11 78.1(4) 2_577 2_687
O4 Tb1 O11 75.9(4) . 2_687
O10 Tb1 O11 124.2(3) 1_445 2_687
O5 Tb1 O11 150.1(4) . 2_687
O6 Tb1 O1 146.8(4) . .
O7 Tb1 O1 73.1(4) 2_577 .
O4 Tb1 O1 72.8(4) . .
O10 Tb1 O1 135.0(3) 1_445 .
O5 Tb1 O1 99.8(4) . .
O11 Tb1 O1 75.0(3) 2_687 .
O6 Tb1 O2 143.0(4) . .
O7 Tb1 O2 69.3(4) 2_577 .
O4 Tb1 O2 101.6(4) . .
O10 Tb1 O2 90.0(3) 1_445 .
O5 Tb1 O2 68.5(4) . .
O11 Tb1 O2 122.1(4) 2_687 .
O1 Tb1 O2 50.6(4) . .
O6 Tb1 O10 68.8(3) . 2_687
O7 Tb1 O10 72.0(3) 2_577 2_687
O4 Tb1 O10 111.2(4) . 2_687
O10 Tb1 O10 74.3(3) 1_445 2_687
O5 Tb1 O10 139.5(4) . 2_687
O11 Tb1 O10 51.5(3) 2_687 2_687
O1 Tb1 O10 120.4(3) . 2_687
O2 Tb1 O10 141.1(3) . 2_687
O6 Tb1 C23 79.9(4) . 2_687
O7 Tb1 C23 73.5(4) 2_577 2_687
O4 Tb1 C23 93.8(5) . 2_687
O10 Tb1 C23 99.1(3) 1_445 2_687
O5 Tb1 C23 154.4(4) . 2_687
O11 Tb1 C23 26.1(4) 2_687 2_687
O1 Tb1 C23 98.2(4) . 2_687
O2 Tb1 C23 136.9(4) . 2_687
O10 Tb1 C23 25.5(3) 2_687 2_687
O6 Tb1 N1 157.2(4) . .
O7 Tb1 N1 66.6(3) 2_577 .
O4 Tb1 N1 89.1(4) . .
O10 Tb1 N1 111.8(3) 1_445 .
O5 Tb1 N1 85.6(4) . .
O11 Tb1 N1 98.0(4) 2_687 .
O1 Tb1 N1 25.6(4) . .
O2 Tb1 N1 25.3(4) . .
O10 Tb1 N1 133.1(3) 2_687 .
C23 Tb1 N1 117.5(4) 2_687 .
O6 Tb1 Tb1 68.4(3) . 2_577
O7 Tb1 Tb1 67.6(2) 2_577 2_577
O4 Tb1 Tb1 137.1(3) . 2_577
O10 Tb1 Tb1 39.4(2) 1_445 2_577
O5 Tb1 Tb1 113.9(3) . 2_577
O11 Tb1 Tb1 85.6(2) 2_687 2_577
O1 Tb1 Tb1 139.0(3) . 2_577
O2 Tb1 Tb1 120.9(3) . 2_577
O10 Tb1 Tb1 34.92(18) 2_687 2_577
C23 Tb1 Tb1 59.9(3) 2_687 2_577
N1 Tb1 Tb1 132.2(2) . 2_577
O15 Tb2 O12 77.2(3) 2_676 2_686
O15 Tb2 O19 84.0(4) 2_676 .
O12 Tb2 O19 79.4(4) 2_686 .
O15 Tb2 O14 124.8(4) 2_676 .
O12 Tb2 O14 91.8(4) 2_686 .
O19 Tb2 O14 147.5(4) . .
O15 Tb2 O13 75.1(3) 2_676 1_545
O12 Tb2 O13 134.8(4) 2_686 1_545
O19 Tb2 O13 131.3(4) . 1_545
O14 Tb2 O13 76.1(3) . 1_545
O15 Tb2 O20 144.7(3) 2_676 .
O12 Tb2 O20 72.2(4) 2_686 .
O19 Tb2 O20 73.6(4) . .
O14 Tb2 O20 73.9(4) . .
O13 Tb2 O20 139.9(3) 1_545 .
O15 Tb2 O16 136.0(4) 2_676 .
O12 Tb2 O16 144.0(4) 2_686 .
O19 Tb2 O16 89.6(5) . .
O14 Tb2 O16 79.3(4) . .
O13 Tb2 O16 77.0(4) 1_545 .
O20 Tb2 O16 71.8(4) . .
O15 Tb2 O17 87.4(4) 2_676 .
O12 Tb2 O17 145.6(4) 2_686 .
O19 Tb2 O17 68.4(4) . .
O14 Tb2 O17 122.0(4) . .
O13 Tb2 O17 67.2(4) 1_545 .
O20 Tb2 O17 108.2(4) . .
O16 Tb2 O17 50.2(5) . .
O15 Tb2 O15 77.5(3) 2_676 .
O12 Tb2 O15 68.6(3) 2_686 .
O19 Tb2 O15 145.8(4) . .
O14 Tb2 O15 48.8(3) . .
O13 Tb2 O15 71.0(3) 1_545 .
O20 Tb2 O15 106.4(3) . .
O16 Tb2 O15 123.6(4) . .
O17 Tb2 O15 138.0(4) . .
O15 Tb2 N6 111.0(5) 2_676 .
O12 Tb2 N6 156.9(4) 2_686 .
O19 Tb2 N6 80.1(5) . .
O14 Tb2 N6 99.9(4) . .
O13 Tb2 N6 67.9(4) 1_545 .
O20 Tb2 N6 91.9(4) . .
O16 Tb2 N6 25.5(5) . .
O17 Tb2 N6 25.0(5) . .
O15 Tb2 N6 133.5(4) . .
O15 Tb2 C14 101.4(4) 2_676 .
O12 Tb2 C14 80.8(4) 2_686 .
O19 Tb2 C14 157.8(4) . .
O14 Tb2 C14 23.9(4) . .
O13 Tb2 C14 70.7(4) 1_545 .
O20 Tb2 C14 90.8(4) . .
O16 Tb2 C14 100.6(4) . .
O17 Tb2 C14 132.9(4) . .
O15 Tb2 C14 24.9(3) . .
N6 Tb2 C14 116.9(4) . .
N7 C31 H31A 109.5 . .
N7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
N7 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N7 C32 H32A 109.5 . .
N7 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N7 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N7 C33 O21 118(3) . .
N7 C33 H33 121.2 . .
O21 C33 H33 121.2 . .
C33 N7 C32 120(3) . .
C33 N7 C31 126(3) . .
C32 N7 C31 113(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N2 1.4700(10) .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
C1B N2 1.4700(11) .
C1B H1BA 0.9600 .
C1B H1BB 0.9600 .
C1B H1BC 0.9600 .
C2 N2 1.43(3) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 O4 1.21(2) .
C3 N2 1.29(2) .
C3 H3 0.9300 .
C4 N3 1.45(3) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 N3 1.48(2) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 O5 1.24(2) .
C6 N3 1.30(2) .
C6 H6 0.9300 .
C7 O7 1.242(17) .
C7 O6 1.259(17) .
C7 C8 1.530(19) .
C8 C13 1.36(2) .
C8 C9 1.397(19) .
C9 C10 1.36(2) .
C9 H9 0.9300 .
C10 O8 1.377(17) .
C10 C11 1.41(2) .
C11 C12 1.39(2) .
C11 H11 0.9300 .
C12 C13 1.42(2) .
C12 C14 1.48(2) .
C13 H13 0.9300 .
C14 O14 1.245(18) .
C14 O15 1.256(17) .
C14 Tb2 2.957(15) .
C15 O8 1.412(19) .
C15 C16 1.50(2) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 O9 1.445(18) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 O9 1.358(17) .
C17 C18 1.39(2) .
C17 C22 1.40(2) .
C18 C19 1.39(2) .
C18 H18 0.9300 .
C19 C20 1.409(19) .
C19 C24 1.468(18) .
C20 C21 1.397(19) .
C20 H20 0.9300 .
C21 C22 1.391(19) .
C21 C23 1.485(19) .
C22 H22 0.9300 .
C23 O10 1.245(16) .
C23 O11 1.283(17) .
C23 Tb1 2.894(13) 2_687
C24 O12 1.241(17) .
C24 O13 1.286(17) .
C25 N4 1.44(3) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 N4 1.51(3) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 O20 1.281(19) .
C27 N4 1.32(2) .
C27 H27 0.9300 .
C28 N5 1.51(3) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 N5 1.51(4) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O19 1.23(2) .
C30 N5 1.26(3) .
C30 H30 0.9300 .
N1 O3 1.210(16) .
N1 O2 1.256(17) .
N1 O1 1.273(17) .
N1 Tb1 2.928(12) .
N6 O18 1.22(2) .
N6 O17 1.24(2) .
N6 O16 1.28(2) .
N6 Tb2 2.938(15) .
O1 Tb1 2.506(10) .
O2 Tb1 2.523(10) .
O4 Tb1 2.350(11) .
O5 Tb1 2.378(11) .
O6 Tb1 2.321(10) .
O7 Tb1 2.343(10) 2_577
O10 Tb1 2.361(8) 1_665
O10 Tb1 2.619(9) 2_687
O11 Tb1 2.423(10) 2_687
O12 Tb2 2.345(10) 2_686
O13 Tb2 2.374(9) 1_565
O14 Tb2 2.363(10) .
O15 Tb2 2.308(9) 2_676
O15 Tb2 2.832(10) .
O16 Tb2 2.451(13) .
O17 Tb2 2.593(12) .
O19 Tb2 2.354(11) .
O20 Tb2 2.436(10) .
Tb1 O7 2.343(10) 2_577
Tb1 O10 2.361(8) 1_445
Tb1 O11 2.423(10) 2_687
Tb1 O10 2.619(9) 2_687
Tb1 C23 2.894(14) 2_687
Tb1 Tb1 3.9717(12) 2_577
Tb2 O15 2.308(9) 2_676
Tb2 O12 2.345(10) 2_686
Tb2 O13 2.374(9) 1_545
C31 N7 1.46(3) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N7 1.44(4) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 N7 1.30(3) .
C33 O21 1.31(4) .
C33 H33 0.9300 .
