#------------------------------------------------------------------------------
#$Date: 2019-11-23 15:46:06 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233883 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/60/7236057.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_7236057
loop_
_publ_author_name
'Yang, Yan'
'Jiang, Feilong'
'Chen, Lian'
'Pang, Jiandong'
'Wu, Mingyan'
'Wan, Xiuyan'
'Pan, Jie'
'Qian, Jinjie'
'Hong, Maochun'
_publ_section_title
;
 An unusual bifunctional Tb-MOF for highly sensitive sensing of Ba2+ ions
 and with remarkable selectivities for CO2--N2 and CO2--CH4
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              13526
_journal_paper_doi               10.1039/C5TA00720H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C54 H25 N10 O20 Tb3'
_chemical_formula_weight         1610.60
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-28 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                110.566(4)
_cell_angle_beta                 90.030(3)
_cell_angle_gamma                100.933(3)
_cell_formula_units_Z            2
_cell_length_a                   15.1173(4)
_cell_length_b                   16.7483(8)
_cell_length_c                   16.9101(6)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.1640
_cell_measurement_theta_min      3.6900
_cell_volume                     3925.3(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30068
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.653
_diffrn_reflns_theta_min         3.217
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31825
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         5.233
_refine_diff_density_min         -3.093
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         15327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0813
_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)+(0.1750P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2268
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11729
_reflns_number_total             15327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ta00720h2.cif
_cod_data_source_block           1
_cod_database_code               7236057
_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.
;
_shelxl_version_number           2013-2
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 0.56199(3) 0.12357(3) 0.52812(3) 0.02140(14) Uani 1 1 d . .
Tb2 Tb 0.52200(3) 0.36574(3) 0.64743(3) 0.02221(15) Uani 1 1 d . .
Tb3 Tb 0.45351(3) 0.47118(3) 0.88233(3) 0.02358(15) Uani 1 1 d . .
O1 O -0.4566(4) -0.2171(4) 0.4644(4) 0.0244(11) Uani 1 1 d . .
O2 O -0.3740(5) -0.3202(4) 0.4259(4) 0.0347(14) Uani 1 1 d . .
O3 O 0.3109(4) -0.0670(4) 0.5400(4) 0.0290(12) Uani 1 1 d . .
O4 O 0.4213(4) 0.0361(4) 0.5322(4) 0.0267(12) Uani 1 1 d . .
O5 O 0.4336(4) 0.3360(4) 0.7528(4) 0.0257(12) Uani 1 1 d . .
O6 O 0.3098(5) 0.3677(4) 0.8130(4) 0.0374(15) Uani 1 1 d . .
O7 O 0.6330(4) 0.2278(4) 0.4737(4) 0.0291(12) Uani 1 1 d . .
O8 O 0.5897(4) 0.3549(4) 0.5259(3) 0.0274(12) Uani 1 1 d . .
O9 O 0.5226(5) 0.5086(4) 0.3441(4) 0.0341(14) Uani 1 1 d . .
O10 O 0.5895(4) 0.4820(4) 0.2224(4) 0.0304(13) Uani 1 1 d . .
O11 O 0.4905(4) -0.0616(4) -0.3836(3) 0.0256(11) Uani 1 1 d . .
O12 O 0.5611(5) 0.0767(4) -0.3579(4) 0.0370(15) Uani 1 1 d . .
O13 O 0.6757(5) 0.4467(4) 0.6913(4) 0.0328(14) Uani 1 1 d . .
O14 O 0.5802(4) 0.4738(4) 0.7911(4) 0.0268(12) Uani 1 1 d . .
O15 O 1.3278(4) 0.5380(4) 0.9413(4) 0.0282(12) Uani 1 1 d . .
O16 O 1.4226(4) 0.5347(4) 1.0389(3) 0.0260(12) Uani 1 1 d . .
O17 O 1.4123(4) 0.7437(3) 1.3364(4) 0.0247(11) Uani 1 1 d . .
O18 O 1.2932(4) 0.8038(4) 1.3733(4) 0.0300(13) Uani 1 1 d . .
O19 O 0.4238(5) 0.3468(5) 0.9272(5) 0.0415(16) Uani 1 1 d . .
O20 O 0.4820(4) 0.3799(4) 1.0604(4) 0.0298(12) Uani 1 1 d . .
N1 N 0.0131(5) 0.0155(5) 0.6205(5) 0.0389(19) Uani 1 1 d . .
H1 H 0.0340 -0.0301 0.5886 0.047 Uiso 1 1 calc R U
N2 N -0.0821(7) 0.0996(8) 0.6860(8) 0.069(4) Uani 1 1 d . .
N3 N 0.0034(6) 0.1461(7) 0.7029(9) 0.069(4) Uani 1 1 d . .
N4 N 0.5989(8) 0.1669(6) 0.0743(5) 0.049(2) Uani 1 1 d . .
H4 H 0.5798 0.2086 0.0631 0.059 Uiso 1 1 calc R U
N5 N 0.6409(9) 0.0447(7) 0.0591(7) 0.063(3) Uani 1 1 d . .
N6 N 0.6490(9) 0.0937(7) 0.1441(6) 0.061(3) Uani 1 1 d . .
N7 N 1.0310(6) 0.6227(6) 1.0225(5) 0.040(2) Uani 1 1 d . .
H7 H 1.0518 0.5865 0.9785 0.048 Uiso 1 1 calc R U
N8 N 1.0185(7) 0.7116(9) 1.1497(7) 0.078(5) Uani 1 1 d . .
N9 N 0.9384(8) 0.6969(9) 1.1038(7) 0.078(4) Uani 1 1 d . .
N10 N 0.151(2) 0.480(2) 0.819(2) 0.168(11) Uiso 1 1 d . .
C1 C -0.3796(6) -0.2436(6) 0.4691(5) 0.0290(17) Uani 1 1 d . .
C2 C -0.3017(7) -0.1803(6) 0.5196(6) 0.0344(19) Uani 1 1 d . .
C3 C -0.2135(6) -0.1948(7) 0.5047(7) 0.040(2) Uani 1 1 d . .
H3 H -0.2051 -0.2496 0.4667 0.048 Uiso 1 1 calc R U
C4 C -0.1395(7) -0.1311(7) 0.5441(7) 0.044(2) Uani 1 1 d . .
H4A H -0.0804 -0.1420 0.5333 0.053 Uiso 1 1 calc R U
C5 C -0.1508(7) -0.0512(7) 0.5995(7) 0.044(2) Uani 1 1 d . .
C6 C -0.2364(7) -0.0358(7) 0.6196(7) 0.043(2) Uani 1 1 d . .
H6 H -0.2440 0.0182 0.6600 0.051 Uiso 1 1 calc R U
C7 C -0.3114(7) -0.1012(6) 0.5793(6) 0.035(2) Uani 1 1 d . .
H7A H -0.3703 -0.0913 0.5930 0.042 Uiso 1 1 calc R U
C8 C -0.0739(7) 0.0214(7) 0.6354(7) 0.045(3) Uani 1 1 d . .
C9 C 0.0596(8) 0.0945(7) 0.6651(8) 0.049(3) Uani 1 1 d . .
C10 C 0.1600(6) 0.1214(6) 0.6668(6) 0.033(2) Uani 1 1 d . .
C11 C 0.2064(6) 0.0588(6) 0.6173(6) 0.0337(19) Uani 1 1 d . .
H11 H 0.1740 0.0024 0.5839 0.040 Uiso 1 1 calc R U
C12 C 0.2986(7) 0.0786(6) 0.6168(5) 0.0313(18) Uani 1 1 d . .
C13 C 0.3463(6) 0.0116(5) 0.5601(5) 0.0293(18) Uani 1 1 d . .
C14 C 0.3476(6) 0.1617(5) 0.6646(6) 0.0289(17) Uani 1 1 d . .
H14 H 0.4116 0.1753 0.6650 0.035 Uiso 1 1 calc R U
C15 C 0.2988(6) 0.2256(6) 0.7129(6) 0.0322(19) Uani 1 1 d . .
C16 C 0.3509(6) 0.3151(5) 0.7621(5) 0.0272(17) Uani 1 1 d . .
C17 C 0.2068(6) 0.2052(6) 0.7138(6) 0.036(2) Uani 1 1 d . .
H17 H 0.1750 0.2481 0.7462 0.044 Uiso 1 1 calc R U
C18 C 0.6109(6) 0.2931(5) 0.4655(4) 0.0255(16) Uani 1 1 d . .
C19 C 0.6109(6) 0.3020(5) 0.3808(5) 0.0275(17) Uani 1 1 d . .
C20 C 0.6225(7) 0.2318(6) 0.3084(5) 0.033(2) Uani 1 1 d . .
H20 H 0.6341 0.1799 0.3133 0.040 Uiso 1 1 calc R U
C21 C 0.6165(7) 0.2396(6) 0.2293(5) 0.035(2) Uani 1 1 d . .
C22 C 0.6241(9) 0.1661(7) 0.1511(6) 0.046(3) Uani 1 1 d . .
C23 C 0.6008(7) 0.3162(6) 0.2226(5) 0.0328(19) Uani 1 1 d . .
H23 H 0.5999 0.3219 0.1687 0.039 Uiso 1 1 calc R U
C24 C 0.5863(7) 0.3844(6) 0.2936(5) 0.0301(18) Uani 1 1 d . .
C25 C 0.5635(6) 0.4643(5) 0.2864(5) 0.0288(17) Uani 1 1 d . .
C26 C 0.5907(6) 0.3754(5) 0.3731(5) 0.0243(16) Uani 1 1 d . .
H26 H 0.5794 0.4209 0.4221 0.029 Uiso 1 1 calc R U
C27 C 0.6099(9) 0.0891(7) 0.0188(6) 0.045(3) Uani 1 1 d . .
C28 C 0.5891(8) 0.0668(8) -0.0717(6) 0.047(3) Uani 1 1 d . .
C29 C 0.5786(10) -0.0174(7) -0.1289(7) 0.053(3) Uani 1 1 d . .
H29 H 0.5871 -0.0626 -0.1097 0.064 Uiso 1 1 calc R U
C30 C 0.5561(9) -0.0368(6) -0.2134(6) 0.046(3) Uani 1 1 d . .
H30 H 0.5435 -0.0957 -0.2511 0.055 Uiso 1 1 calc R U
C31 C 0.5517(7) 0.0297(7) -0.2441(6) 0.039(2) Uani 1 1 d . .
C32 C 0.5323(7) 0.0138(5) -0.3352(5) 0.0289(18) Uani 1 1 d . .
C33 C 0.5644(11) 0.1136(8) -0.1870(8) 0.062(4) Uani 1 1 d . .
H33 H 0.5623 0.1599 -0.2067 0.075 Uiso 1 1 calc R U
C34 C 0.5800(13) 0.1319(8) -0.1016(8) 0.074(5) Uani 1 1 d . .
H34 H 0.5845 0.1898 -0.0629 0.089 Uiso 1 1 calc R U
C35 C 0.6619(6) 0.4837(6) 0.7662(5) 0.0269(16) Uani 1 1 d . .
C36 C 0.7408(6) 0.5348(6) 0.8312(5) 0.0305(18) Uani 1 1 d . .
C37 C 0.8274(7) 0.5216(7) 0.8125(6) 0.039(2) Uani 1 1 d . .
H37 H 0.8391 0.4879 0.7568 0.046 Uiso 1 1 calc R U
C38 C 0.8964(8) 0.5581(7) 0.8762(7) 0.043(2) Uani 1 1 d . .
H38 H 0.9558 0.5488 0.8640 0.052 Uiso 1 1 calc R U
C39 C 0.8798(7) 0.6087(7) 0.9582(6) 0.040(2) Uani 1 1 d . .
C40 C 0.7930(7) 0.6258(6) 0.9751(6) 0.036(2) Uani 1 1 d . .
H40 H 0.7819 0.6627 1.0297 0.044 Uiso 1 1 calc R U
C41 C 0.7231(7) 0.5883(6) 0.9113(6) 0.0340(19) Uani 1 1 d . .
H41 H 0.6641 0.5991 0.9223 0.041 Uiso 1 1 calc R U
C42 C 0.9522(9) 0.6429(8) 1.0268(7) 0.051(3) Uani 1 1 d . .
C43 C 1.0755(7) 0.6694(8) 1.1005(7) 0.045(3) Uani 1 1 d . .
C44 C 1.1668(7) 0.6673(6) 1.1251(6) 0.035(2) Uani 1 1 d . .
C45 C 1.2169(6) 0.6193(6) 1.0639(5) 0.0310(18) Uani 1 1 d . .
H45 H 1.1908 0.5876 1.0079 0.037 Uiso 1 1 calc R U
C46 C 1.3058(6) 0.6181(6) 1.0854(5) 0.0263(16) Uani 1 1 d . .
C47 C 1.3526(6) 0.5605(6) 1.0182(5) 0.0278(17) Uani 1 1 d . .
C48 C 1.3444(5) 0.6637(5) 1.1662(5) 0.0232(15) Uani 1 1 d . .
H48 H 1.4056 0.6641 1.1795 0.028 Uiso 1 1 calc R U
C49 C 1.2930(6) 0.7101(5) 1.2294(5) 0.0255(16) Uani 1 1 d . .
C50 C 1.3336(6) 0.7563(5) 1.3173(5) 0.0283(17) Uani 1 1 d . .
C51 C 1.2048(7) 0.7130(6) 1.2075(6) 0.035(2) Uani 1 1 d . .
H51 H 1.1707 0.7462 1.2490 0.042 Uiso 1 1 calc R U
C52 C 0.4482(7) 0.3272(6) 0.9870(6) 0.037(2) Uani 1 1 d . .
H52 H 0.4411 0.2668 0.9772 0.045 Uiso 1 1 calc R U
C53 C 0.1231(16) 0.4428(16) 0.7407(16) 0.104(6) Uiso 1 1 d . .
C54 C 0.0888(16) 0.5069(16) 0.8818(16) 0.103(6) Uiso 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 0.0181 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'
Tb Tb -9.1472 9.1891 '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
O12 Tb1 O7 144.7(2) 1_556 .
O12 Tb1 O4 68.5(2) 1_556 .
O7 Tb1 O4 143.3(2) . .
O12 Tb1 O11 136.5(2) 1_556 2_655
O7 Tb1 O11 77.2(2) . 2_655
O4 Tb1 O11 77.9(2) . 2_655
O12 Tb1 O1 113.4(2) 1_556 2_556
O7 Tb1 O1 74.1(2) . 2_556
O4 Tb1 O1 76.6(2) . 2_556
O11 Tb1 O1 83.54(19) 2_655 2_556
O12 Tb1 O3 99.2(2) 1_556 2_656
O7 Tb1 O3 75.4(2) . 2_656
O4 Tb1 O3 124.11(19) . 2_656
O11 Tb1 O3 77.1(2) 2_655 2_656
O1 Tb1 O3 146.7(2) 2_556 2_656
O12 Tb1 O17 71.6(2) 1_556 2_767
O7 Tb1 O17 81.06(19) . 2_767
O4 Tb1 O17 107.4(2) . 2_767
O11 Tb1 O17 147.55(18) 2_655 2_767
O1 Tb1 O17 67.38(19) 2_556 2_767
O3 Tb1 O17 120.2(2) 2_656 2_767
O12 Tb1 O4 73.6(2) 1_556 2_656
O7 Tb1 O4 122.62(19) . 2_656
O4 Tb1 O4 72.3(2) . 2_656
O11 Tb1 O4 70.3(2) 2_655 2_656
O1 Tb1 O4 142.7(2) 2_556 2_656
O3 Tb1 O4 52.32(19) 2_656 2_656
O17 Tb1 O4 142.16(19) 2_767 2_656
O12 Tb1 O18 68.5(2) 1_556 2_767
O7 Tb1 O18 77.1(2) . 2_767
O4 Tb1 O18 136.4(2) . 2_767
O11 Tb1 O18 142.3(2) 2_655 2_767
O1 Tb1 O18 115.01(19) 2_556 2_767
O3 Tb1 O18 70.0(2) 2_656 2_767
O17 Tb1 O18 51.29(18) 2_767 2_767
O4 Tb1 O18 101.78(19) 2_656 2_767
O12 Tb1 C13 88.2(2) 1_556 2_656
O7 Tb1 C13 97.8(2) . 2_656
O4 Tb1 C13 98.4(2) . 2_656
O11 Tb1 C13 69.6(2) 2_655 2_656
O1 Tb1 C13 153.1(2) 2_556 2_656
O3 Tb1 C13 25.8(2) 2_656 2_656
O17 Tb1 C13 137.8(2) 2_767 2_656
O4 Tb1 C13 26.7(2) 2_656 2_656
O18 Tb1 C13 87.1(2) 2_767 2_656
O12 Tb1 C50 63.3(2) 1_556 2_767
O7 Tb1 C50 82.3(2) . 2_767
O4 Tb1 C50 121.4(2) . 2_767
O11 Tb1 C50 159.3(2) 2_655 2_767
O1 Tb1 C50 93.4(2) 2_556 2_767
O3 Tb1 C50 95.3(2) 2_656 2_767
O17 Tb1 C50 26.7(2) 2_767 2_767
O4 Tb1 C50 120.3(2) 2_656 2_767
O18 Tb1 C50 25.3(2) 2_767 2_767
C13 Tb1 C50 111.1(3) 2_656 2_767
O12 Tb1 Tb1 66.44(16) 1_556 2_656
O7 Tb1 Tb1 145.36(14) . 2_656
O4 Tb1 Tb1 37.94(13) . 2_656
O11 Tb1 Tb1 70.03(14) 2_655 2_656
O1 Tb1 Tb1 112.07(14) 2_556 2_656
O3 Tb1 Tb1 86.44(14) 2_656 2_656
O17 Tb1 Tb1 133.40(14) 2_767 2_656
O4 Tb1 Tb1 34.38(13) 2_656 2_656
O18 Tb1 Tb1 124.12(14) 2_767 2_656
C13 Tb1 Tb1 60.66(18) 2_656 2_656
C50 Tb1 Tb1 129.32(18) 2_767 2_656
O8 Tb2 O9 93.0(2) . 2_666
O8 Tb2 O17 91.4(2) . 2_767
O9 Tb2 O17 168.0(2) 2_666 2_767
O8 Tb2 O5 164.0(2) . .
O9 Tb2 O5 97.6(2) 2_666 .
O17 Tb2 O5 80.7(2) 2_767 .
O8 Tb2 O2 91.7(2) . 2_556
O9 Tb2 O2 74.5(2) 2_666 2_556
O17 Tb2 O2 116.6(2) 2_767 2_556
O5 Tb2 O2 79.7(2) . 2_556
O8 Tb2 O13 74.6(2) . .
O9 Tb2 O13 89.8(2) 2_666 .
O17 Tb2 O13 80.6(2) 2_767 .
O5 Tb2 O13 117.2(2) . .
O2 Tb2 O13 158.7(2) 2_556 .
O8 Tb2 O14 125.5(2) . .
O9 Tb2 O14 74.2(2) 2_666 .
O17 Tb2 O14 94.16(19) 2_767 .
O5 Tb2 O14 69.3(2) . .
O2 Tb2 O14 131.9(2) 2_556 .
O13 Tb2 O14 53.09(18) . .
O8 Tb2 O1 71.2(2) . 2_556
O9 Tb2 O1 123.8(2) 2_666 2_556
O17 Tb2 O1 68.21(18) 2_767 2_556
O5 Tb2 O1 92.90(19) . 2_556
O2 Tb2 O1 53.45(18) 2_556 2_556
O13 Tb2 O1 132.39(17) . 2_556
O14 Tb2 O1 157.26(19) . 2_556
O8 Tb2 C35 99.7(2) . .
O9 Tb2 C35 82.5(2) 2_666 .
O17 Tb2 C35 85.7(2) 2_767 .
O5 Tb2 C35 93.6(2) . .
O2 Tb2 C35 154.8(2) 2_556 .
O13 Tb2 C35 25.7(2) . .
O14 Tb2 C35 27.4(2) . .
O1 Tb2 C35 151.7(2) 2_556 .
O8 Tb2 C1 81.7(2) . 2_556
O9 Tb2 C1 98.6(2) 2_666 2_556
O17 Tb2 C1 93.1(2) 2_767 2_556
O5 Tb2 C1 84.9(2) . 2_556
O2 Tb2 C1 25.7(2) 2_556 2_556
O13 Tb2 C1 155.3(2) . 2_556
O14 Tb2 C1 151.6(2) . 2_556
O1 Tb2 C1 27.8(2) 2_556 2_556
C35 Tb2 C1 178.2(2) . 2_556
O8 Tb2 Tb3 159.38(15) . .
O9 Tb2 Tb3 73.38(15) 2_666 .
O17 Tb2 Tb3 99.23(14) 2_767 .
O5 Tb2 Tb3 36.61(14) . .
O2 Tb2 Tb3 99.14(16) 2_556 .
O13 Tb2 Tb3 89.61(13) . .
O14 Tb2 Tb3 36.63(14) . .
O1 Tb2 Tb3 129.19(13) 2_556 .
C35 Tb2 Tb3 63.89(17) . .
C1 Tb2 Tb3 115.07(18) 2_556 .
O8 Tb2 Tb1 68.95(14) . .
O9 Tb2 Tb1 154.81(15) 2_666 .
O17 Tb2 Tb1 36.31(13) 2_767 .
O5 Tb2 Tb1 97.08(13) . .
O2 Tb2 Tb1 88.22(14) 2_556 .
O13 Tb2 Tb1 101.51(14) . .
O14 Tb2 Tb1 130.36(14) . .
O1 Tb2 Tb1 34.97(11) 2_556 .
C35 Tb2 Tb1 116.79(17) . .
C1 Tb2 Tb1 62.53(17) 2_556 .
Tb3 Tb2 Tb1 128.470(15) . .
O10 Tb3 O16 144.1(2) 2_666 2_767
O10 Tb3 O20 78.7(2) 2_666 2_667
O16 Tb3 O20 80.9(2) 2_767 2_667
O10 Tb3 O19 141.5(2) 2_666 .
O16 Tb3 O19 68.1(2) 2_767 .
O20 Tb3 O19 138.6(2) 2_667 .
O10 Tb3 O15 77.8(2) 2_666 1_455
O16 Tb3 O15 125.18(19) 2_767 1_455
O20 Tb3 O15 76.3(2) 2_667 1_455
O19 Tb3 O15 99.3(2) . 1_455
O10 Tb3 O14 72.7(2) 2_666 .
O16 Tb3 O14 75.12(19) 2_767 .
O20 Tb3 O14 81.0(2) 2_667 .
O19 Tb3 O14 114.8(2) . .
O15 Tb3 O14 145.6(2) 1_455 .
O10 Tb3 O6 75.1(2) 2_666 .
O16 Tb3 O6 134.8(2) 2_767 .
O20 Tb3 O6 141.9(2) 2_667 .
O19 Tb3 O6 67.7(2) . .
O15 Tb3 O6 71.5(2) 1_455 .
O14 Tb3 O6 116.1(2) . .
O10 Tb3 O5 77.5(2) 2_666 .
O16 Tb3 O5 104.59(19) 2_767 .
O20 Tb3 O5 145.1(2) 2_667 .
O19 Tb3 O5 72.0(2) . .
O15 Tb3 O5 122.3(2) 1_455 .
O14 Tb3 O5 67.75(19) . .
O6 Tb3 O5 52.1(2) . .
O10 Tb3 O16 125.21(19) 2_666 1_455
O16 Tb3 O16 73.0(2) 2_767 1_455
O20 Tb3 O16 69.5(2) 2_667 1_455
O19 Tb3 O16 75.4(2) . 1_455
O15 Tb3 O16 52.42(18) 1_455 1_455
O14 Tb3 O16 139.2(2) . 1_455
O6 Tb3 O16 104.4(2) . 1_455
O5 Tb3 O16 145.36(19) . 1_455
O10 Tb3 C16 77.7(2) 2_666 .
O16 Tb3 C16 119.8(2) 2_767 .
O20 Tb3 C16 156.4(2) 2_667 .
O19 Tb3 C16 64.5(3) . .
O15 Tb3 C16 97.5(2) 1_455 .
O14 Tb3 C16 93.0(2) . .
O6 Tb3 C16 26.2(2) . .
O5 Tb3 C16 26.2(2) . .
O16 Tb3 C16 124.8(2) 1_455 .
O10 Tb3 C47 100.3(2) 2_666 1_455
O16 Tb3 C47 99.6(2) 2_767 1_455
O20 Tb3 C47 69.3(2) 2_667 1_455
O19 Tb3 C47 89.0(2) . 1_455
O15 Tb3 C47 25.6(2) 1_455 1_455
O14 Tb3 C47 150.2(2) . 1_455
O6 Tb3 C47 88.7(2) . 1_455
O5 Tb3 C47 140.3(2) . 1_455
O16 Tb3 C47 27.0(2) 1_455 1_455
C16 Tb3 C47 114.1(3) . 1_455
O10 Tb3 Tb3 148.78(15) 2_666 2_667
O16 Tb3 Tb3 38.47(13) 2_767 2_667
O20 Tb3 Tb3 71.25(16) 2_667 2_667
O19 Tb3 Tb3 67.38(18) . 2_667
O15 Tb3 Tb3 86.83(14) 1_455 2_667
O14 Tb3 Tb3 109.91(13) . 2_667
O6 Tb3 Tb3 125.43(17) . 2_667
O5 Tb3 Tb3 133.20(13) . 2_667
O16 Tb3 Tb3 34.52(12) 1_455 2_667
C16 Tb3 Tb3 131.74(18) . 2_667
C47 Tb3 Tb3 61.28(17) 1_455 2_667
C1 O1 Tb1 161.1(5) . 2_556
C1 O1 Tb2 89.3(4) . 2_556
Tb1 O1 Tb2 107.7(2) 2_556 2_556
C1 O2 Tb2 97.7(5) . 2_556
C13 O3 Tb1 96.6(5) . 2_656
C13 O4 Tb1 159.1(5) . .
C13 O4 Tb1 88.8(4) . 2_656
Tb1 O4 Tb1 107.7(2) . 2_656
C16 O5 Tb2 136.8(5) . .
C16 O5 Tb3 92.2(4) . .
Tb2 O5 Tb3 109.1(2) . .
C16 O6 Tb3 92.6(6) . .
C18 O7 Tb1 133.2(6) . .
C18 O8 Tb2 134.8(5) . .
C25 O9 Tb2 126.6(6) . 2_666
C25 O10 Tb3 143.7(6) . 2_666
C32 O11 Tb1 134.4(5) . 2_655
C32 O12 Tb1 143.4(6) . 1_554
C35 O13 Tb2 95.9(5) . .
C35 O14 Tb3 161.7(5) . .
C35 O14 Tb2 90.6(5) . .
Tb3 O14 Tb2 106.1(2) . .
C47 O15 Tb3 97.9(5) . 1_655
C47 O16 Tb3 160.6(5) . 2_767
C47 O16 Tb3 90.1(4) . 1_655
Tb3 O16 Tb3 107.0(2) 2_767 1_655
C50 O17 Tb2 140.0(5) . 2_767
C50 O17 Tb1 92.8(4) . 2_767
Tb2 O17 Tb1 110.6(2) 2_767 2_767
C50 O18 Tb1 92.7(5) . 2_767
C52 O19 Tb3 137.8(7) . .
C52 O20 Tb3 134.6(6) . 2_667
C9 N1 C8 103.8(8) . .
C8 N2 N3 104.2(9) . .
C9 N3 N2 109.2(9) . .
C27 N4 C22 104.2(9) . .
C27 N5 N6 107.7(9) . .
C22 N6 N5 106.4(9) . .
C42 N7 C43 105.8(8) . .
C43 N8 N9 109.7(9) . .
C42 N9 N8 103.3(9) . .
C53 N10 C54 121(3) . .
O2 C1 O1 119.5(8) . .
O2 C1 C2 121.5(8) . .
O1 C1 C2 118.8(7) . .
O2 C1 Tb2 56.5(5) . 2_556
O1 C1 Tb2 63.0(4) . 2_556
C2 C1 Tb2 173.1(6) . 2_556
C7 C2 C3 117.8(9) . .
C7 C2 C1 121.3(9) . .
C3 C2 C1 120.8(8) . .
C4 C3 C2 121.1(9) . .
C3 C4 C5 120.0(9) . .
C4 C5 C6 120.7(10) . .
C4 C5 C8 121.5(9) . .
C6 C5 C8 117.7(9) . .
C5 C6 C7 118.7(9) . .
C2 C7 C6 121.4(9) . .
N2 C8 N1 112.9(10) . .
N2 C8 C5 123.3(10) . .
N1 C8 C5 123.8(9) . .
N1 C9 N3 110.0(10) . .
N1 C9 C10 124.0(8) . .
N3 C9 C10 125.9(10) . .
C17 C10 C11 120.2(8) . .
C17 C10 C9 122.6(8) . .
C11 C10 C9 117.2(8) . .
C12 C11 C10 120.3(8) . .
C11 C12 C14 120.8(8) . .
C11 C12 C13 119.2(8) . .
C14 C12 C13 119.9(8) . .
O3 C13 O4 121.5(7) . .
O3 C13 C12 118.9(8) . .
O4 C13 C12 119.6(7) . .
O3 C13 Tb1 57.6(4) . 2_656
O4 C13 Tb1 64.5(4) . 2_656
C12 C13 Tb1 172.0(6) . 2_656
C12 C14 C15 118.1(8) . .
C17 C15 C14 120.8(8) . .
C17 C15 C16 121.1(7) . .
C14 C15 C16 118.1(8) . .
O6 C16 O5 121.7(8) . .
O6 C16 C15 118.0(8) . .
O5 C16 C15 120.4(7) . .
O6 C16 Tb3 61.3(5) . .
O5 C16 Tb3 61.6(4) . .
C15 C16 Tb3 168.2(6) . .
C15 C17 C10 119.8(7) . .
O7 C18 O8 124.0(7) . .
O7 C18 C19 119.8(7) . .
O8 C18 C19 116.2(7) . .
C26 C19 C20 120.4(8) . .
C26 C19 C18 119.4(7) . .
C20 C19 C18 119.9(7) . .
C21 C20 C19 118.8(8) . .
C23 C21 C20 120.3(8) . .
C23 C21 C22 118.9(8) . .
C20 C21 C22 120.7(8) . .
N6 C22 N4 111.4(9) . .
N6 C22 C21 128.3(10) . .
N4 C22 C21 120.2(9) . .
C24 C23 C21 120.8(8) . .
C23 C24 C26 118.6(8) . .
C23 C24 C25 121.2(8) . .
C26 C24 C25 120.2(7) . .
O9 C25 O10 125.8(8) . .
O9 C25 C24 117.8(8) . .
O10 C25 C24 116.3(7) . .
C19 C26 C24 120.9(7) . .
N5 C27 N4 110.3(9) . .
N5 C27 C28 130.0(10) . .
N4 C27 C28 119.7(10) . .
C29 C28 C34 118.5(10) . .
C29 C28 C27 122.2(11) . .
C34 C28 C27 119.2(10) . .
C30 C29 C28 120.8(10) . .
C29 C30 C31 120.4(9) . .
C33 C31 C30 118.2(9) . .
C33 C31 C32 118.6(9) . .
C30 C31 C32 123.2(9) . .
O12 C32 O11 125.6(8) . .
O12 C32 C31 115.5(8) . .
O11 C32 C31 118.9(8) . .
C31 C33 C34 121.1(11) . .
C33 C34 C28 120.7(11) . .
O13 C35 O14 120.2(8) . .
O13 C35 C36 120.3(8) . .
O14 C35 C36 119.4(7) . .
O13 C35 Tb2 58.4(5) . .
O14 C35 Tb2 62.0(4) . .
C36 C35 Tb2 171.3(6) . .
C37 C36 C41 121.3(9) . .
C37 C36 C35 119.5(8) . .
C41 C36 C35 118.9(8) . .
C38 C37 C36 119.1(9) . .
C37 C38 C39 120.8(10) . .
C38 C39 C40 119.5(10) . .
C38 C39 C42 120.5(9) . .
C40 C39 C42 120.0(9) . .
C41 C40 C39 119.8(9) . .
C40 C41 C36 119.4(9) . .
N7 C42 N9 113.4(10) . .
N7 C42 C39 126.0(9) . .
N9 C42 C39 120.5(10) . .
N8 C43 N7 107.7(8) . .
N8 C43 C44 126.9(9) . .
N7 C43 C44 125.3(8) . .
C51 C44 C45 120.1(8) . .
C51 C44 C43 121.4(8) . .
C45 C44 C43 118.5(8) . .
C44 C45 C46 119.7(8) . .
C48 C46 C45 120.8(7) . .
C48 C46 C47 122.7(8) . .
C45 C46 C47 116.4(7) . .
O15 C47 O16 119.0(7) . .
O15 C47 C46 121.2(7) . .
O16 C47 C46 119.8(7) . .
O15 C47 Tb3 56.5(4) . 1_655
O16 C47 Tb3 62.9(4) . 1_655
C46 C47 Tb3 171.7(6) . 1_655
C46 C48 C49 119.8(7) . .
C51 C49 C48 119.3(7) . .
C51 C49 C50 120.9(7) . .
C48 C49 C50 119.8(7) . .
O18 C50 O17 119.8(7) . .
O18 C50 C49 121.8(8) . .
O17 C50 C49 118.3(7) . .
O18 C50 Tb1 61.9(4) . 2_767
O17 C50 Tb1 60.5(4) . 2_767
C49 C50 Tb1 165.9(6) . 2_767
C44 C51 C49 120.2(8) . .
O19 C52 O20 126.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O12 2.321(6) 1_556
Tb1 O7 2.338(6) .
Tb1 O4 2.359(6) .
Tb1 O11 2.363(5) 2_655
Tb1 O1 2.412(5) 2_556
Tb1 O3 2.418(6) 2_656
Tb1 O17 2.536(5) 2_767
Tb1 O4 2.568(5) 2_656
Tb1 O18 2.571(6) 2_767
Tb1 C13 2.844(8) 2_656
Tb1 C50 2.911(8) 2_767
Tb1 Tb1 3.9801(9) 2_656
Tb2 O8 2.262(5) .
Tb2 O9 2.288(6) 2_666
Tb2 O17 2.337(5) 2_767
Tb2 O5 2.364(5) .
Tb2 O2 2.411(7) 2_556
Tb2 O13 2.426(7) .
Tb2 O14 2.502(6) .
Tb2 O1 2.551(6) 2_556
Tb2 C35 2.834(8) .
Tb2 C1 2.863(9) 2_556
Tb2 Tb3 3.9671(6) .
Tb3 O10 2.312(6) 2_666
Tb3 O16 2.335(6) 2_767
Tb3 O20 2.343(6) 2_667
Tb3 O19 2.424(7) .
Tb3 O15 2.426(6) 1_455
Tb3 O14 2.463(6) .
Tb3 O6 2.497(7) .
Tb3 O5 2.504(6) .
Tb3 O16 2.564(5) 1_455
Tb3 C16 2.845(9) .
Tb3 C47 2.880(8) 1_455
Tb3 Tb3 3.9403(9) 2_667
O1 C1 1.333(10) .
O1 Tb1 2.412(5) 2_556
O1 Tb2 2.551(6) 2_556
O2 C1 1.254(11) .
O2 Tb2 2.411(7) 2_556
O3 C13 1.246(10) .
O3 Tb1 2.418(6) 2_656
O4 C13 1.279(11) .
O4 Tb1 2.568(5) 2_656
O5 C16 1.257(11) .
O6 C16 1.256(10) .
O7 C18 1.254(10) .
O8 C18 1.265(9) .
O9 C25 1.245(11) .
O9 Tb2 2.288(6) 2_666
O10 C25 1.263(11) .
O10 Tb3 2.312(6) 2_666
O11 C32 1.279(10) .
O11 Tb1 2.363(5) 2_655
O12 C32 1.248(11) .
O12 Tb1 2.321(6) 1_554
O13 C35 1.237(10) .
O14 C35 1.305(11) .
O15 C47 1.254(10) .
O15 Tb3 2.426(6) 1_655
O16 C47 1.307(10) .
O16 Tb3 2.335(6) 2_767
O16 Tb3 2.564(5) 1_655
O17 C50 1.308(10) .
O17 Tb2 2.337(5) 2_767
O17 Tb1 2.536(5) 2_767
O18 C50 1.247(11) .
O18 Tb1 2.571(6) 2_767
O19 C52 1.243(14) .
O20 C52 1.281(12) .
O20 Tb3 2.343(6) 2_667
N1 C9 1.327(14) .
N1 C8 1.355(13) .
N2 C8 1.319(15) .
N2 N3 1.349(15) .
N3 C9 1.331(13) .
N4 C27 1.353(13) .
N4 C22 1.359(14) .
N5 C27 1.313(16) .
N5 N6 1.374(13) .
N6 C22 1.302(13) .
N7 C42 1.295(14) .
N7 C43 1.371(12) .
N8 C43 1.324(13) .
N8 N9 1.372(14) .
N9 C42 1.342(13) .
N10 C53 1.27(4) .
N10 C54 1.43(4) .
C1 C2 1.460(13) .
C1 Tb2 2.863(9) 2_556
C2 C7 1.389(13) .
C2 C3 1.407(13) .
C3 C4 1.372(15) .
C4 C5 1.380(14) .
C5 C6 1.387(14) .
C5 C8 1.463(15) .
C6 C7 1.398(14) .
C9 C10 1.496(14) .
C10 C17 1.393(12) .
C10 C11 1.398(11) .
C11 C12 1.370(14) .
C12 C14 1.399(12) .
C12 C13 1.501(11) .
C13 Tb1 2.844(8) 2_656
C14 C15 1.430(11) .
C15 C17 1.368(14) .
C15 C16 1.496(12) .
C18 C19 1.491(11) .
C19 C26 1.371(11) .
C19 C20 1.407(11) .
C20 C21 1.394(12) .
C21 C23 1.389(12) .
C21 C22 1.480(12) .
C23 C24 1.388(12) .
C24 C26 1.406(11) .
C24 C25 1.489(11) .
C27 C28 1.461(14) .
C28 C29 1.381(15) .
C28 C34 1.381(17) .
C29 C30 1.377(15) .
C30 C31 1.394(15) .
C31 C33 1.375(16) .
C31 C32 1.488(12) .
C33 C34 1.377(17) .
C35 C36 1.521(12) .
C36 C37 1.388(14) .
C36 C41 1.396(12) .
C37 C38 1.385(15) .
C38 C39 1.401(13) .
C39 C40 1.403(13) .
C39 C42 1.470(15) .
C40 C41 1.394(14) .
C43 C44 1.450(13) .
C44 C51 1.393(13) .
C44 C45 1.392(11) .
C45 C46 1.398(12) .
C46 C48 1.374(11) .
C46 C47 1.488(11) .
C47 Tb3 2.880(8) 1_655
C48 C49 1.414(10) .
C49 C51 1.398(12) .
C49 C50 1.482(11) .
C50 Tb1 2.911(8) 2_767
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 -0.005 -0.005 20799 6171 ' '
