#------------------------------------------------------------------------------
#$Date: 2021-08-04 02:28:14 +0300 (Wed, 04 Aug 2021) $
#$Revision: 267924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518867.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_4518867
loop_
_publ_author_name
'Jia, Peng'
'Gao, Liang'
'Zheng, Yan'
'Zheng, Xian'
'Wang, Chang'
'Yang, Chaolong'
'Li, Youbing'
'Zhao, Yanli'
_publ_section_title
;
 Ultrastable Tb-Organic Framework as a Selective Sensor of Phenylglyoxylic
 Acid in Urine.
;
_journal_issue                   28
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              33546
_journal_page_last               33556
_journal_paper_doi               10.1021/acsami.1c09202
_journal_volume                  13
_journal_year                    2021
_chemical_absolute_configuration abs
_chemical_formula_sum            'C48 H18 N3 Na2 O31 P3 Tb2'
_chemical_formula_weight         1589.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 121.167(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9560(7)
_cell_length_b                   21.4248(14)
_cell_length_c                   12.6214(6)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      66.0652
_cell_measurement_theta_min      3.6793
_cell_volume                     3923.3(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31744
_diffrn_reflns_theta_full        67.33
_diffrn_reflns_theta_max         67.33
_diffrn_reflns_theta_min         3.68
_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'
_exptl_absorpt_coefficient_mu    10.073
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.231
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.028(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6872
_refine_ls_number_restraints     591
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1332P)²+20.7373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                5350
_reflns_number_total             6872
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c09202_si_001.cif
_cod_data_source_block           zhao74s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518867.cif.
;
_cod_database_code               4518867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb Tb1 0 0.29109(6) 0.5 0.0499(5) Uani d TU P S 1 . .
Tb Tb2 1.0 0.47787(10) 1.0 0.0754(7) Uani d TU P S 1 . .
P P1 0.5028(2) 0.4499(2) 0.6121(4) 0.0460(10) Uani d U . . 1 . .
P P2 0.5 0.3376(3) 0.5 0.0481(14) Uani d TU P S 1 . .
C C1 0.6311(12) 0.5256(9) 0.7752(16) 0.051(3) Uani d U . . 1 A 1
C C2 0.5846(13) 0.5807(9) 0.7187(17) 0.055(4) Uani d U . . 1 A 1
H H2 0.5222 0.5791 0.6529 0.066 Uiso calc U . R 1 A 1
C C3 0.6272(13) 0.6353(10) 0.756(2) 0.062(4) Uani d U . . 1 A 1
C C4 0.7153(16) 0.6378(12) 0.850(2) 0.081(6) Uani d U . . 1 A 1
H H4 0.7463 0.6768 0.8746 0.098 Uiso calc U . R 1 A 1
C C5 0.7597(18) 0.5859(13) 0.910(3) 0.095(7) Uani d U . . 1 A 1
C C6 0.7219(13) 0.5289(10) 0.868(2) 0.067(5) Uani d U . . 1 A 1
H H6 0.7575 0.492 0.901 0.081 Uiso calc U . R 1 A 1
C C7 0.5752(14) 0.6963(10) 0.679(2) 0.064(4) Uani d U . . 1 A 1
C C8 0.8590(19) 0.5864(15) 1.023(2) 0.113(8) Uani d U . . 1 A 1
O O10 0.6234(10) 0.7421(7) 0.7041(16) 0.072(4) Uani d U . . 1 A 1
O O11 0.4927(10) 0.6922(8) 0.6006(15) 0.078(4) Uani d U . . 1 A 1
O O12 0.9160(11) 0.5428(9) 1.0414(15) 0.088(4) Uani d U . . 1 A 1
O O13 0.873(2) 0.6367(14) 1.079(3) 0.190(14) Uani d U . . 1 A 1
C C9 0.3354(10) 0.4640(9) 0.5761(13) 0.045(4) Uani d U . . 1 . .
C C10 0.3026(10) 0.4388(9) 0.6472(14) 0.045(4) Uani d U . . 1 . .
H H10 0.3434 0.4302 0.7326 0.054 Uiso calc U . R 1 . .
C C11 0.2089(11) 0.4266(9) 0.5913(15) 0.049(4) Uani d U . . 1 . .
C C12 0.1496(11) 0.4418(9) 0.4687(13) 0.044(3) Uani d U . . 1 . .
H H12 0.0852 0.4353 0.4324 0.053 Uiso calc U . R 1 . .
C C13 0.1826(11) 0.4664(9) 0.3983(14) 0.052(4) Uani d U . . 1 . .
C C14 0.2771(10) 0.4794(10) 0.4544(14) 0.051(4) Uani d U . . 1 . .
H H14 0.3003 0.4987 0.4083 0.062 Uiso calc U . R 1 . .
C C15 0.1740(13) 0.3974(12) 0.6672(17) 0.064(5) Uani d U . . 1 . .
C C16 0.1153(12) 0.4776(11) 0.2635(16) 0.061(4) Uani d U . . 1 . .
C C17 0.6714(10) 0.3040(9) 0.6289(15) 0.051(4) Uani d U . . 1 . .
C C18 0.7068(10) 0.3221(10) 0.7471(16) 0.056(4) Uani d U . . 1 . .
H H18 0.6687 0.3237 0.7817 0.067 Uiso calc U . R 1 . .
C C19 0.7992(11) 0.3384(10) 0.8182(16) 0.053(4) Uani d U . . 1 . .
C C20 0.8565(9) 0.3304(9) 0.7691(15) 0.049(4) Uani d U . . 1 . .
H H20 0.9203 0.3403 0.8178 0.059 Uiso calc U . R 1 . .
C C21 0.8200(9) 0.3085(8) 0.6511(14) 0.046(4) Uani d U . . 1 . .
C C22 0.7248(9) 0.2936(11) 0.5763(14) 0.054(4) Uani d U . . 1 . .
H H22 0.6991 0.2775 0.4948 0.065 Uiso calc U . R 1 . .
C C23 0.8386(12) 0.3614(11) 0.9480(16) 0.061(4) Uani d U . . 1 . .
C C24 0.8796(10) 0.2999(11) 0.5943(16) 0.057(4) Uani d U . . 1 . .
N N1 0.5 0.4839(11) 0.5 0.052(4) Uani d TU P S 1 . .
N N2 0.4947(8) 0.3801(8) 0.6039(13) 0.051(3) Uani d U . . 1 . .
O O1 0.5935(7) 0.4667(6) 0.7380(10) 0.051(3) Uani d U . . 1 . .
O O2 0.4288(6) 0.4782(6) 0.6391(9) 0.044(2) Uani d U . . 1 . .
O O3 0.5788(6) 0.2862(6) 0.5581(10) 0.049(2) Uani d U . . 1 . .
O O4 0.0899(9) 0.3799(7) 0.6101(12) 0.064(3) Uani d U . . 1 . .
O O5 0.2246(13) 0.3913(12) 0.7789(15) 0.112(6) Uani d U . . 1 . .
O O6 0.0367(8) 0.4529(8) 0.2126(12) 0.072(4) Uani d U . . 1 . .
O O7 0.1363(10) 0.5078(8) 0.1987(12) 0.072(4) Uani d U . . 1 . .
O O8 0.9620(7) 0.3189(7) 0.6604(11) 0.057(3) Uani d U . . 1 . .
O O9 0.8468(7) 0.2789(6) 0.4887(10) 0.052(3) Uani d U . . 1 . .
O O14 0.9067(10) 0.3960(9) 0.9912(13) 0.080(4) Uani d U . . 1 . .
O O15 0.8060(13) 0.3475(11) 1.0087(15) 0.102(6) Uani d U . . 1 . .
O O18 0.4685(17) 0.3207(17) 0.795(3) 0.090(11) Uani d U P . 0.5 . .
Na Na1 0.0775(5) 0.3874(6) 0.7945(7) 0.097(4) Uani d U . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Tb1 O4 2_556 . 74.1(7) ?
O4 Tb1 O8 2_556 1_455 85.8(4) ?
O4 Tb1 O8 . 1_455 72.1(4) ?
O4 Tb1 O8 2_556 2_656 72.1(4) ?
O4 Tb1 O8 . 2_656 85.8(4) ?
O8 Tb1 O8 1_455 2_656 152.4(6) ?
O4 Tb1 O11 2_556 4_546 124.3(5) ?
O4 Tb1 O11 . 4_546 141.8(5) ?
O8 Tb1 O11 1_455 4_546 135.6(5) ?
O8 Tb1 O11 2_656 4_546 71.9(5) ?
O4 Tb1 O11 2_556 3_445 141.8(5) ?
O4 Tb1 O11 . 3_445 124.3(5) ?
O8 Tb1 O11 1_455 3_445 71.9(5) ?
O8 Tb1 O11 2_656 3_445 135.6(5) ?
O11 Tb1 O11 4_546 3_445 64.5(8) ?
O4 Tb1 O9 2_556 1_455 73.9(4) ?
O4 Tb1 O9 . 1_455 116.2(4) ?
O8 Tb1 O9 1_455 1_455 52.0(4) ?
O8 Tb1 O9 2_656 1_455 131.7(4) ?
O11 Tb1 O9 4_546 1_455 101.6(5) ?
O11 Tb1 O9 3_445 1_455 67.9(5) ?
O4 Tb1 O9 2_556 2_656 116.2(4) ?
O4 Tb1 O9 . 2_656 73.9(4) ?
O8 Tb1 O9 1_455 2_656 131.7(4) ?
O8 Tb1 O9 2_656 2_656 52.0(4) ?
O11 Tb1 O9 4_546 2_656 67.9(5) ?
O11 Tb1 O9 3_445 2_656 101.6(5) ?
O9 Tb1 O9 1_455 2_656 168.1(6) ?
O4 Tb1 O10 2_556 4_546 78.3(5) ?
O4 Tb1 O10 . 4_546 149.1(5) ?
O8 Tb1 O10 1_455 4_546 119.7(4) ?
O8 Tb1 O10 2_656 4_546 72.6(5) ?
O11 Tb1 O10 4_546 4_546 51.1(5) ?
O11 Tb1 O10 3_445 4_546 86.2(5) ?
O9 Tb1 O10 1_455 4_546 67.7(4) ?
O9 Tb1 O10 2_656 4_546 107.1(4) ?
O4 Tb1 O10 2_556 3_445 149.1(5) ?
O4 Tb1 O10 . 3_445 78.3(5) ?
O8 Tb1 O10 1_455 3_445 72.6(5) ?
O8 Tb1 O10 2_656 3_445 119.7(4) ?
O11 Tb1 O10 4_546 3_445 86.2(5) ?
O11 Tb1 O10 3_445 3_445 51.1(5) ?
O9 Tb1 O10 1_455 3_445 107.1(4) ?
O9 Tb1 O10 2_656 3_445 67.7(4) ?
O10 Tb1 O10 4_546 3_445 131.5(8) ?
O4 Tb1 C7 2_556 4_546 102.8(6) ?
O4 Tb1 C7 . 4_546 159.1(5) ?
O8 Tb1 C7 1_455 4_546 128.7(5) ?
O8 Tb1 C7 2_656 4_546 73.7(5) ?
O11 Tb1 C7 4_546 4_546 26.0(5) ?
O11 Tb1 C7 3_445 4_546 71.0(6) ?
O9 Tb1 C7 1_455 4_546 81.6(5) ?
O9 Tb1 C7 2_656 4_546 89.8(5) ?
O10 Tb1 C7 4_546 4_546 25.5(5) ?
O10 Tb1 C7 3_445 4_546 107.9(6) ?
O4 Tb1 C7 2_556 3_445 159.1(5) ?
O4 Tb1 C7 . 3_445 102.8(6) ?
O8 Tb1 C7 1_455 3_445 73.7(5) ?
O8 Tb1 C7 2_656 3_445 128.7(5) ?
O11 Tb1 C7 4_546 3_445 71.0(6) ?
O11 Tb1 C7 3_445 3_445 26.0(5) ?
O9 Tb1 C7 1_455 3_445 89.8(5) ?
O9 Tb1 C7 2_656 3_445 81.6(5) ?
O10 Tb1 C7 4_546 3_445 107.9(6) ?
O10 Tb1 C7 3_445 3_445 25.5(5) ?
C7 Tb1 C7 4_546 3_445 87.2(10) ?
O12 Tb2 O12 . 2_757 103.1(9) ?
O12 Tb2 O14 . . 88.9(6) ?
O12 Tb2 O14 2_757 . 163.1(6) ?
O12 Tb2 O14 . 2_757 163.1(6) ?
O12 Tb2 O14 2_757 2_757 88.9(6) ?
O14 Tb2 O14 . 2_757 82.1(9) ?
O12 Tb2 O7 . 1_656 88.6(5) ?
O12 Tb2 O7 2_757 1_656 72.5(5) ?
O14 Tb2 O7 . 1_656 120.2(5) ?
O14 Tb2 O7 2_757 1_656 83.7(5) ?
O12 Tb2 O7 . 2_656 72.5(5) ?
O12 Tb2 O7 2_757 2_656 88.6(5) ?
O14 Tb2 O7 . 2_656 83.7(5) ?
O14 Tb2 O7 2_757 2_656 120.2(5) ?
O7 Tb2 O7 1_656 2_656 149.8(8) ?
O12 Tb2 O6 . 2_656 123.6(5) ?
O12 Tb2 O6 2_757 2_656 73.4(5) ?
O14 Tb2 O6 . 2_656 90.1(5) ?
O14 Tb2 O6 2_757 2_656 70.9(5) ?
O7 Tb2 O6 1_656 2_656 137.5(5) ?
O7 Tb2 O6 2_656 2_656 51.3(5) ?
O12 Tb2 O6 . 1_656 73.4(5) ?
O12 Tb2 O6 2_757 1_656 123.6(5) ?
O14 Tb2 O6 . 1_656 70.9(5) ?
O14 Tb2 O6 2_757 1_656 90.1(5) ?
O7 Tb2 O6 1_656 1_656 51.3(5) ?
O7 Tb2 O6 2_656 1_656 137.5(5) ?
O6 Tb2 O6 2_656 1_656 155.0(8) ?
O12 Tb2 C16 . 1_656 82.2(5) ?
O12 Tb2 C16 2_757 1_656 97.9(6) ?
O14 Tb2 C16 . 1_656 95.3(6) ?
O14 Tb2 C16 2_757 1_656 84.5(5) ?
O7 Tb2 C16 1_656 1_656 25.4(6) ?
O7 Tb2 C16 2_656 1_656 154.7(5) ?
O6 Tb2 C16 2_656 1_656 153.8(5) ?
O6 Tb2 C16 1_656 1_656 26.1(5) ?
O12 Tb2 C16 . 2_656 97.9(6) ?
O12 Tb2 C16 2_757 2_656 82.2(5) ?
O14 Tb2 C16 . 2_656 84.5(5) ?
O14 Tb2 C16 2_757 2_656 95.3(6) ?
O7 Tb2 C16 1_656 2_656 154.7(5) ?
O7 Tb2 C16 2_656 2_656 25.4(6) ?
O6 Tb2 C16 2_656 2_656 26.1(5) ?
O6 Tb2 C16 1_656 2_656 153.8(5) ?
C16 Tb2 C16 1_656 2_656 179.8(10) ?
O12 Tb2 Na1 . 1_655 157.3(4) ?
O12 Tb2 Na1 2_757 1_655 71.6(5) ?
O14 Tb2 Na1 . 1_655 92.7(5) ?
O14 Tb2 Na1 2_757 1_655 38.3(4) ?
O7 Tb2 Na1 1_656 1_655 109.9(4) ?
O7 Tb2 Na1 2_656 1_655 85.1(4) ?
O6 Tb2 Na1 2_656 1_655 33.8(3) ?
O6 Tb2 Na1 1_656 1_655 128.3(4) ?
C16 Tb2 Na1 1_656 1_655 120.1(4) ?
C16 Tb2 Na1 2_656 1_655 59.8(5) ?
O12 Tb2 Na1 . 2_657 71.6(5) ?
O12 Tb2 Na1 2_757 2_657 157.3(4) ?
O14 Tb2 Na1 . 2_657 38.3(4) ?
O14 Tb2 Na1 2_757 2_657 92.7(5) ?
O7 Tb2 Na1 1_656 2_657 85.1(4) ?
O7 Tb2 Na1 2_656 2_657 109.9(4) ?
O6 Tb2 Na1 2_656 2_657 128.3(4) ?
O6 Tb2 Na1 1_656 2_657 33.8(4) ?
C16 Tb2 Na1 1_656 2_657 59.8(5) ?
C16 Tb2 Na1 2_656 2_657 120.1(4) ?
Na1 Tb2 Na1 1_655 2_657 121.5(4) ?
N2 P1 N1 . . 116.2(10) ?
N2 P1 O1 . . 107.7(7) ?
N1 P1 O1 . . 111.2(6) ?
N2 P1 O2 . . 110.1(7) ?
N1 P1 O2 . . 111.0(7) ?
O1 P1 O2 . . 99.4(6) ?
O3 P2 O3 . 2_656 92.2(9) ?
O3 P2 N2 . 2_656 111.9(6) ?
O3 P2 N2 2_656 2_656 113.4(6) ?
O3 P2 N2 . . 113.4(6) ?
O3 P2 N2 2_656 . 111.9(6) ?
N2 P2 N2 2_656 . 112.4(12) ?
C6 C1 O1 . . 117.0(17) ?
C6 C1 C2 . . 118.7(18) ?
O1 C1 C2 . . 124.1(15) ?
C3 C2 C1 . . 120.4(18) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 120.(2) ?
C2 C3 C7 . . 118.6(18) ?
C4 C3 C7 . . 121.(2) ?
C5 C4 C3 . . 121.(2) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 121.(2) ?
C4 C5 C8 . . 123.(2) ?
C6 C5 C8 . . 116.(2) ?
C5 C6 C1 . . 118.(2) ?
C5 C6 H6 . . 120.8 ?
C1 C6 H6 . . 120.8 ?
O10 C7 O11 . . 127.(2) ?
O10 C7 C3 . . 114.9(18) ?
O11 C7 C3 . . 118.1(19) ?
O10 C7 Tb1 . 3 65.6(12) ?
O11 C7 Tb1 . 3 63.2(12) ?
C3 C7 Tb1 . 3 164.2(14) ?
O13 C8 O12 . . 129.(3) ?
O13 C8 C5 . . 109.(3) ?
O12 C8 C5 . . 121.(3) ?
C7 O10 Tb1 . 3 88.8(14) ?
C7 O11 Tb1 . 3 90.8(13) ?
C8 O12 Tb2 . . 158.1(15) ?
C14 C9 C10 . . 121.4(14) ?
C14 C9 O2 . . 122.4(14) ?
C10 C9 O2 . . 115.9(13) ?
C9 C10 C11 . . 118.8(14) ?
C9 C10 H10 . . 120.6 ?
C11 C10 H10 . . 120.6 ?
C12 C11 C10 . . 120.2(15) ?
C12 C11 C15 . . 121.0(15) ?
C10 C11 C15 . . 118.7(15) ?
C13 C12 C11 . . 120.7(15) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 119.3(14) ?
C12 C13 C16 . . 118.0(15) ?
C14 C13 C16 . . 122.7(16) ?
C9 C14 C13 . . 119.4(15) ?
C9 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
O5 C15 O4 . . 122.2(18) ?
O5 C15 C11 . . 120.6(17) ?
O4 C15 C11 . . 117.2(17) ?
O5 C15 Na1 . . 66.6(12) ?
O4 C15 Na1 . . 59.6(9) ?
C11 C15 Na1 . . 158.3(16) ?
O7 C16 O6 . . 118.4(16) ?
O7 C16 C13 . . 121.8(18) ?
O6 C16 C13 . . 119.7(19) ?
O7 C16 Tb2 . 1_454 58.9(9) ?
O6 C16 Tb2 . 1_454 60.0(9) ?
C13 C16 Tb2 . 1_454 169.4(14) ?
C18 C17 C22 . . 123.3(14) ?
C18 C17 O3 . . 119.7(13) ?
C22 C17 O3 . . 116.4(15) ?
C17 C18 C19 . . 119.8(14) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C18 C19 C20 . . 119.4(16) ?
C18 C19 C23 . . 120.4(14) ?
C20 C19 C23 . . 120.2(15) ?
C21 C20 C19 . . 119.6(14) ?
C21 C20 H20 . . 120.2 ?
C19 C20 H20 . . 120.2 ?
C20 C21 C22 . . 121.3(13) ?
C20 C21 C24 . . 121.2(13) ?
C22 C21 C24 . . 117.5(14) ?
C17 C22 C21 . . 116.3(15) ?
C17 C22 H22 . . 121.8 ?
C21 C22 H22 . . 121.8 ?
O15 C23 O14 . . 120.(2) ?
O15 C23 C19 . . 122.(2) ?
O14 C23 C19 . . 117.8(17) ?
O15 C23 Na1 . 2_657 55.9(12) ?
O14 C23 Na1 . 2_657 65.1(11) ?
C19 C23 Na1 . 2_657 171.8(15) ?
O9 C24 O8 . . 123.7(14) ?
O9 C24 C21 . . 121.0(14) ?
O8 C24 C21 . . 115.2(15) ?
O9 C24 Tb1 . 1_655 62.9(8) ?
O8 C24 Tb1 . 1_655 60.8(8) ?
C21 C24 Tb1 . 1_655 175.7(14) ?
P1 N1 P1 2_656 . 124.7(16) ?
P1 N2 P2 . . 124.7(10) ?
C1 O1 P1 . . 126.1(11) ?
C9 O2 P1 . . 126.1(10) ?
C17 O3 P2 . . 120.3(12) ?
C15 O4 Tb1 . . 138.9(14) ?
C15 O4 Na1 . . 93.7(11) ?
Tb1 O4 Na1 . . 105.2(5) ?
C15 O5 Na1 . . 87.9(13) ?
C16 O6 Na1 . 2_556 154.5(13) ?
C16 O6 Tb2 . 1_454 93.9(12) ?
Na1 O6 Tb2 2_556 1_454 110.3(5) ?
C16 O7 Tb2 . 1_454 95.7(12) ?
C24 O8 Na1 . 1_655 155.0(13) ?
C24 O8 Tb1 . 1_655 92.8(10) ?
Na1 O8 Tb1 1_655 1_655 105.5(4) ?
C24 O9 Tb1 . 1_655 91.5(9) ?
C23 O14 Tb2 . . 158.4(14) ?
C23 O14 Na1 . 2_657 89.2(12) ?
Tb2 O14 Na1 . 2_657 107.7(6) ?
C23 O15 Na1 . 2_657 99.8(15) ?
O8 Na1 O6 1_455 2_556 89.0(5) ?
O8 Na1 O15 1_455 2_657 117.5(9) ?
O6 Na1 O15 2_556 2_657 118.2(6) ?
O8 Na1 O4 1_455 . 73.8(5) ?
O6 Na1 O4 2_556 . 118.5(6) ?
O15 Na1 O4 2_657 . 122.2(6) ?
O8 Na1 O14 1_455 2_657 113.5(6) ?
O6 Na1 O14 2_556 2_657 68.6(5) ?
O15 Na1 O14 2_657 2_657 49.9(5) ?
O4 Na1 O14 . 2_657 170.7(5) ?
O8 Na1 O5 1_455 . 116.3(7) ?
O6 Na1 O5 2_556 . 141.1(9) ?
O15 Na1 O5 2_657 . 77.4(6) ?
O4 Na1 O5 . . 51.2(5) ?
O14 Na1 O5 2_657 . 119.5(5) ?
O8 Na1 C15 1_455 . 98.7(5) ?
O6 Na1 C15 2_556 . 129.6(8) ?
O15 Na1 C15 2_657 . 102.0(7) ?
O4 Na1 C15 . . 26.7(5) ?
O14 Na1 C15 2_657 . 144.2(6) ?
O5 Na1 C15 . . 25.5(5) ?
O8 Na1 C23 1_455 2_657 116.2(7) ?
O6 Na1 C23 2_556 2_657 94.3(6) ?
O15 Na1 C23 2_657 2_657 24.3(6) ?
O4 Na1 C23 . 2_657 146.5(6) ?
O14 Na1 C23 2_657 2_657 25.7(5) ?
O5 Na1 C23 . 2_657 99.2(6) ?
C15 Na1 C23 . 2_657 124.6(6) ?
O8 Na1 Tb1 1_455 . 38.7(3) ?
O6 Na1 Tb1 2_556 . 114.9(4) ?
O15 Na1 Tb1 2_657 . 119.9(7) ?
O4 Na1 Tb1 . . 36.8(4) ?
O14 Na1 Tb1 2_657 . 148.2(6) ?
O5 Na1 Tb1 . . 78.8(5) ?
C15 Na1 Tb1 . . 60.0(4) ?
C23 Na1 Tb1 2_657 . 135.9(7) ?
O8 Na1 Tb2 1_455 1_455 110.2(3) ?
O6 Na1 Tb2 2_556 1_455 35.9(3) ?
O15 Na1 Tb2 2_657 1_455 82.6(5) ?
O4 Na1 Tb2 . 1_455 150.9(6) ?
O14 Na1 Tb2 2_657 1_455 34.0(4) ?
O5 Na1 Tb2 . 1_455 133.5(6) ?
C15 Na1 Tb2 . 1_455 144.9(6) ?
C23 Na1 Tb2 2_657 1_455 59.2(5) ?
Tb1 Na1 Tb2 . 1_455 146.34(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 O4 2_556 2.383(14) ?
Tb1 O4 . 2.383(14) ?
Tb1 O8 1_455 2.493(11) ?
Tb1 O8 2_656 2.493(11) ?
Tb1 O11 4_546 2.506(17) ?
Tb1 O11 3_445 2.506(17) ?
Tb1 O9 1_455 2.540(9) ?
Tb1 O9 2_656 2.540(9) ?
Tb1 O10 4_546 2.557(16) ?
Tb1 O10 3_445 2.557(16) ?
Tb1 C7 4_546 2.81(2) ?
Tb1 C7 3_445 2.81(2) ?
Tb2 O12 . 2.24(2) ?
Tb2 O12 2_757 2.24(2) ?
Tb2 O14 . 2.327(17) ?
Tb2 O14 2_757 2.327(17) ?
Tb2 O7 1_656 2.458(14) ?
Tb2 O7 2_656 2.458(14) ?
Tb2 O6 2_656 2.479(14) ?
Tb2 O6 1_656 2.479(14) ?
Tb2 C16 1_656 2.855(17) ?
Tb2 C16 2_656 2.855(17) ?
Tb2 Na1 1_655 3.967(9) ?
Tb2 Na1 2_657 3.967(9) ?
P1 N2 . 1.501(18) ?
P1 N1 . 1.570(12) ?
P1 O1 . 1.578(11) ?
P1 O2 . 1.581(10) ?
P2 O3 . 1.587(12) ?
P2 O3 2_656 1.587(12) ?
P2 N2 2_656 1.636(15) ?
P2 N2 . 1.636(15) ?
C1 C6 . 1.37(3) ?
C1 O1 . 1.38(2) ?
C1 C2 . 1.39(3) ?
C2 C3 . 1.33(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.35(3) ?
C3 C7 . 1.60(3) ?
C4 C5 . 1.33(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.36(3) ?
C5 C8 . 1.55(4) ?
C6 H6 . 0.95 ?
C7 O10 . 1.21(3) ?
C7 O11 . 1.23(3) ?
C7 Tb1 3 2.81(2) ?
C8 O13 . 1.24(4) ?
C8 O12 . 1.28(4) ?
O10 Tb1 3 2.557(16) ?
O11 Tb1 3 2.506(17) ?
C9 C14 . 1.37(2) ?
C9 C10 . 1.39(2) ?
C9 O2 . 1.389(17) ?
C10 C11 . 1.39(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.38(2) ?
C11 C15 . 1.50(2) ?
C12 C13 . 1.38(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.40(2) ?
C13 C16 . 1.50(2) ?
C14 H14 . 0.95 ?
C15 O5 . 1.22(3) ?
C15 O4 . 1.28(2) ?
C15 Na1 . 2.833(19) ?
C16 O7 . 1.23(3) ?
C16 O6 . 1.26(2) ?
C16 Tb2 1_454 2.855(17) ?
C17 C18 . 1.34(2) ?
C17 C22 . 1.39(2) ?
C17 O3 . 1.400(18) ?
C18 C19 . 1.39(2) ?
C18 H18 . 0.95 ?
C19 C20 . 1.41(2) ?
C19 C23 . 1.50(3) ?
C20 C21 . 1.37(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.42(2) ?
C21 C24 . 1.52(2) ?
C22 H22 . 0.95 ?
C23 O15 . 1.19(2) ?
C23 O14 . 1.24(3) ?
C23 Na1 2_657 2.85(2) ?
C24 O9 . 1.23(2) ?
C24 O8 . 1.27(2) ?
C24 Tb1 1_655 2.853(15) ?
N1 P1 2_656 1.570(12) ?
O4 Na1 . 2.449(14) ?
O5 Na1 . 2.60(2) ?
O6 Na1 2_556 2.355(18) ?
O6 Tb2 1_454 2.479(14) ?
O7 Tb2 1_454 2.458(14) ?
O8 Na1 1_655 2.329(15) ?
O8 Tb1 1_655 2.493(11) ?
O9 Tb1 1_655 2.540(9) ?
O14 Na1 2_657 2.582(16) ?
O15 Na1 2_657 2.39(2) ?
Na1 O8 1_455 2.329(15) ?
Na1 O6 2_556 2.355(18) ?
Na1 O15 2_657 2.39(2) ?
Na1 O14 2_657 2.582(16) ?
Na1 C23 2_657 2.85(2) ?
Na1 Tb2 1_455 3.967(9) ?
