#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:52:53 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/20/7062042.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_7062042
loop_
_publ_author_name
'Zhong, Qing'
'Dong, Huiyang'
'Liu, Yi'
'Zhu, Mei'
_publ_section_title
;
 Slow magnetic relaxation and selective luminescence sensor of Ln-radical
 chain involving imidazole-substituted nitronyl nitroxide radical
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22451
_journal_page_last               22458
_journal_paper_doi               10.1039/D2NJ04865E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C31 H22 F18 N4 O8 Tb'
_chemical_formula_sum            'C31 H22 F18 N4 O8 Tb'
_chemical_formula_weight         1079.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.612(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4353(7)
_cell_length_b                   17.0555(8)
_cell_length_c                   16.3254(8)
_cell_measurement_reflns_used    5655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.30
_cell_measurement_theta_min      3.80
_cell_volume                     3922.4(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25017
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.694
_diffrn_reflns_theta_min         3.707
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.156
_exptl_absorpt_correction_T_max  0.0872
_exptl_absorpt_correction_T_min  0.0084
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1112 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.0963.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.685
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0714
_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)+(0.1465P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1989
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6151
_reflns_number_total             7960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04865e2.cif
_cod_data_source_block           Tb
_cod_depositor_comments
'Adding full bibliography for 7062038--7062042.cif.'
_cod_database_code               7062042
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00Z(H00Z),
 C019(H019), C01D(H01G), C01K(H01K), C01M(H01M)
2.b Idealised Me refined as rotating group:
 C016(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C01F(H01H,H01I,H01J), C01N(H01L,
 H01N,H01O)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.78278(2) 0.29375(2) 0.43917(2) 0.05779(16) Uani 1 1 d . . . . .
F002 F 0.4996(3) 0.3710(3) 0.6212(3) 0.0863(11) Uani 1 1 d . . . . .
O4 O 0.6785(3) 0.2941(2) 0.5321(3) 0.0621(9) Uani 1 1 d . . . . .
F004 F 0.5731(3) 0.2622(2) 0.6465(3) 0.0814(10) Uani 1 1 d . . . . .
O7 O 0.7812(3) 0.4222(3) 0.5006(3) 0.0667(9) Uani 1 1 d . . . . .
F006 F 0.6485(3) 0.3711(3) 0.6770(3) 0.0900(12) Uani 1 1 d . . . . .
O1 O 0.5143(3) 0.0582(3) 0.5877(3) 0.0674(10) Uani 1 1 d . . . . .
O3 O 0.6404(3) 0.3506(3) 0.3684(3) 0.0691(10) Uani 1 1 d . . . . .
O2 O 0.7239(3) 0.1635(2) 0.4378(2) 0.0623(9) Uani 1 1 d . . . . .
F00A F 0.5603(3) 0.4941(3) 0.3028(3) 0.0947(12) Uani 1 1 d . . . . .
O5 O 0.7570(3) 0.2552(2) 0.2960(2) 0.0620(9) Uani 1 1 d . . . . .
O8 O 0.8721(3) 0.3805(2) 0.3762(3) 0.0691(10) Uani 1 1 d . . . . .
N3 N 0.4427(3) 0.2130(2) 0.2187(3) 0.0553(10) Uani 1 1 d . . . . .
N1 N 0.5900(3) 0.0755(3) 0.5649(3) 0.0576(10) Uani 1 1 d . . . . .
N2 N 0.6874(3) 0.1218(3) 0.4911(3) 0.0571(10) Uani 1 1 d . . . . .
F00G F 0.4361(3) 0.4646(3) 0.3489(3) 0.0991(14) Uani 1 1 d . . . . .
F00H F 0.4779(4) 0.3920(3) 0.2571(3) 0.1127(18) Uani 1 1 d . . . . .
O6 O 0.9156(3) 0.2205(3) 0.4233(3) 0.0684(10) Uani 1 1 d . . . . .
N4 N 0.3917(3) 0.2130(3) 0.0805(3) 0.0578(10) Uani 1 1 d . . . . .
F00K F 0.7784(4) 0.5285(3) 0.6180(3) 0.1034(14) Uani 1 1 d . . . . .
F00L F 0.8287(5) 0.6176(3) 0.5455(4) 0.1197(19) Uani 1 1 d . . . . .
F00M F 0.8352(4) 0.2371(5) 0.1110(3) 0.130(2) Uani 1 1 d . . . . .
F00N F 0.7201(5) 0.3056(4) 0.1368(4) 0.128(2) Uani 1 1 d . . . . .
F00O F 0.6907(4) 0.5741(4) 0.5058(4) 0.1202(18) Uani 1 1 d . . . . .
C00P C 0.4422(4) 0.2063(3) 0.3052(3) 0.0537(11) Uani 1 1 d . . . . .
C00Q C 0.6868(4) 0.0519(3) 0.6136(3) 0.0584(12) Uani 1 1 d . . . . .
C00R C 0.5180(4) 0.2341(4) 0.1849(4) 0.0622(12) Uani 1 1 d . . . . .
H00R H 0.580252 0.246622 0.215186 0.075 Uiso 1 1 calc R . . . .
C00S C 0.3666(4) 0.2352(3) 0.3360(4) 0.0588(11) Uani 1 1 d . . . . .
H00S H 0.314780 0.259989 0.299311 0.071 Uiso 1 1 calc R . . . .
C00T C 0.3691(4) 0.2006(3) 0.1534(4) 0.0564(12) Uani 1 1 d . . . . .
H00T H 0.307816 0.184704 0.159196 0.068 Uiso 1 1 calc R . . . .
C00U C 0.5186(4) 0.1705(3) 0.3583(3) 0.0564(11) Uani 1 1 d . . . . .
H00U H 0.570560 0.151363 0.337105 0.068 Uiso 1 1 calc R . . . .
C00V C 0.5182(4) 0.1629(3) 0.4437(3) 0.0551(11) Uani 1 1 d . . . . .
C00W C 0.3673(4) 0.2275(3) 0.4209(4) 0.0602(12) Uani 1 1 d . . . . .
H00W H 0.316300 0.248192 0.442378 0.072 Uiso 1 1 calc R . . . .
C00X C 0.6080(4) 0.3351(3) 0.5343(4) 0.0612(12) Uani 1 1 d . . . . .
F00Y F 1.0063(5) 0.5375(3) 0.3394(5) 0.142(2) Uani 1 1 d . . . . .
C00Z C 0.4417(4) 0.1900(3) 0.4745(4) 0.0576(12) Uani 1 1 d . . . . .
H00Z H 0.440432 0.182783 0.531921 0.069 Uiso 1 1 calc R . . . .
F010 F 1.0013(6) 0.4231(4) 0.2942(5) 0.147(3) Uani 1 1 d . . . . .
F011 F 0.7097(5) 0.1894(5) 0.1321(4) 0.141(3) Uani 1 1 d . . . . .
C012 C 0.5982(4) 0.1222(3) 0.4985(3) 0.0559(11) Uani 1 1 d . . . . .
F013 F 1.0716(4) 0.1223(5) 0.3308(4) 0.145(3) Uani 1 1 d . . . . .
C014 C 0.7436(4) 0.0576(3) 0.5432(4) 0.0601(12) Uani 1 1 d . . . . .
C015 C 0.8117(5) 0.4890(4) 0.4888(4) 0.0689(14) Uani 1 1 d . . . . .
C016 C 0.7142(4) 0.1138(4) 0.6825(4) 0.0650(13) Uani 1 1 d . . . . .
H01A H 0.709093 0.166154 0.657046 0.098 Uiso 1 1 calc GR . . . .
H01B H 0.779702 0.104875 0.713089 0.098 Uiso 1 1 calc GR . . . .
H01C H 0.671444 0.110134 0.721392 0.098 Uiso 1 1 calc GR . . . .
F017 F 1.1055(4) 0.2039(5) 0.4382(6) 0.150(3) Uani 1 1 d . . . . .
C018 C 0.5812(4) 0.3340(4) 0.6200(4) 0.0727(15) Uani 1 1 d . . . . .
C019 C 0.4875(4) 0.2339(4) 0.1009(4) 0.0630(13) Uani 1 1 d . . . . .
H019 H 0.525263 0.246096 0.061672 0.076 Uiso 1 1 calc R . . . .
C01A C 0.8471(4) 0.0819(4) 0.5728(4) 0.0671(14) Uani 1 1 d . . . . .
H01D H 0.877080 0.084721 0.524520 0.101 Uiso 1 1 calc GR . . . .
H01E H 0.880419 0.043297 0.613075 0.101 Uiso 1 1 calc GR . . . .
H01F H 0.850234 0.133476 0.599825 0.101 Uiso 1 1 calc GR . . . .
C01B C 0.8921(5) 0.4516(4) 0.3787(5) 0.0759(16) Uani 1 1 d . . . . .
C01C C 0.5110(5) 0.4344(4) 0.3248(5) 0.0773(17) Uani 1 1 d . . . . .
C01D C 0.5548(4) 0.3809(3) 0.4712(4) 0.0651(13) Uani 1 1 d . . . . .
H01G H 0.503667 0.411239 0.482269 0.078 Uiso 1 1 calc R . . . .
C01E C 0.5749(4) 0.3833(4) 0.3925(4) 0.0655(13) Uani 1 1 d . . . . .
C01F C 0.6820(5) -0.0283(4) 0.6523(5) 0.0734(16) Uani 1 1 d . . . . .
H01H H 0.644698 -0.025048 0.695689 0.110 Uiso 1 1 calc GR . . . .
H01I H 0.746376 -0.046257 0.677627 0.110 Uiso 1 1 calc GR . . . .
H01J H 0.651872 -0.065377 0.608780 0.110 Uiso 1 1 calc GR . . . .
C01G C 0.9459(8) 0.4791(5) 0.3127(7) 0.100(3) Uani 1 1 d . . . . .
F01H F 0.8901(5) 0.5001(8) 0.2460(5) 0.213(5) Uani 1 1 d . . . . .
C01I C 0.8127(5) 0.2370(4) 0.2510(4) 0.0694(14) Uani 1 1 d . . . . .
C01J C 0.9476(5) 0.2010(4) 0.3612(5) 0.0780(18) Uani 1 1 d . . . . .
C01K C 0.8675(6) 0.5086(5) 0.4324(5) 0.086(2) Uani 1 1 d . . . . .
H01K H 0.889133 0.560965 0.430058 0.104 Uiso 1 1 calc R . . . .
C01L C 0.7728(6) 0.2447(6) 0.1574(5) 0.086(2) Uani 1 1 d . . . . .
C01M C 0.9067(5) 0.2114(5) 0.2769(5) 0.084(2) Uani 1 1 d . . . . .
H01M H 0.943020 0.201095 0.236016 0.101 Uiso 1 1 calc R . . . .
C01N C 0.7345(5) -0.0149(4) 0.4870(4) 0.0725(16) Uani 1 1 d . . . . .
H01L H 0.667797 -0.031004 0.471443 0.109 Uiso 1 1 calc GR . . . .
H01N H 0.772618 -0.057638 0.517257 0.109 Uiso 1 1 calc GR . . . .
H01O H 0.757224 -0.002457 0.436122 0.109 Uiso 1 1 calc GR . . . .
C01O C 0.7756(7) 0.5526(5) 0.5401(5) 0.088(2) Uani 1 1 d . . . . .
F01P F 1.0402(7) 0.0994(7) 0.4384(7) 0.202(5) Uani 1 1 d . . . . .
C01Q C 1.0464(7) 0.1654(10) 0.3841(6) 0.131(5) Uani 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'
F F 0.0727 0.0534 '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
_geom_angle_publ_flag
O4 Tb1 O7 70.45(13) . . ?
O4 Tb1 O2 74.41(13) . . ?
O4 Tb1 O5 130.39(14) . . ?
O4 Tb1 N4 76.56(15) . 4_666 ?
O7 Tb1 N4 73.67(15) . 4_666 ?
O3 Tb1 O4 72.62(15) . . ?
O3 Tb1 O7 75.02(15) . . ?
O3 Tb1 O2 96.27(15) . . ?
O3 Tb1 O5 72.35(14) . . ?
O3 Tb1 O8 91.71(16) . . ?
O3 Tb1 O6 144.77(15) . . ?
O3 Tb1 N4 141.73(15) . 4_666 ?
O2 Tb1 O7 144.81(14) . . ?
O2 Tb1 O5 75.73(14) . . ?
O2 Tb1 N4 96.74(14) . 4_666 ?
O5 Tb1 O7 130.25(14) . . ?
O5 Tb1 N4 145.88(14) . 4_666 ?
O8 Tb1 O4 140.38(14) . . ?
O8 Tb1 O7 70.40(15) . . ?
O8 Tb1 O2 144.71(14) . . ?
O8 Tb1 O5 74.11(15) . . ?
O8 Tb1 O6 75.34(16) . . ?
O8 Tb1 N4 97.96(16) . 4_666 ?
O6 Tb1 O4 136.28(15) . . ?
O6 Tb1 O7 127.65(15) . . ?
O6 Tb1 O2 78.50(15) . . ?
O6 Tb1 O5 72.61(14) . . ?
O6 Tb1 N4 73.28(16) . 4_666 ?
C00X O4 Tb1 131.5(4) . . ?
C015 O7 Tb1 136.7(4) . . ?
C01E O3 Tb1 133.0(4) . . ?
N2 O2 Tb1 133.7(3) . . ?
C01I O5 Tb1 132.0(4) . . ?
C01B O8 Tb1 138.3(4) . . ?
C00R N3 C00P 126.8(5) . . ?
C00T N3 C00P 126.9(5) . . ?
C00T N3 C00R 106.3(5) . . ?
O1 N1 C00Q 123.1(4) . . ?
O1 N1 C012 126.7(5) . . ?
C012 N1 C00Q 110.1(4) . . ?
O2 N2 C014 121.3(4) . . ?
C012 N2 O2 126.6(4) . . ?
C012 N2 C014 111.6(5) . . ?
C01J O6 Tb1 133.4(4) . . ?
C00T N4 Tb1 126.6(4) . 4_565 ?
C00T N4 C019 104.7(5) . . ?
C019 N4 Tb1 128.6(4) . 4_565 ?
C00S C00P N3 120.6(5) . . ?
C00S C00P C00U 120.7(5) . . ?
C00U C00P N3 118.8(5) . . ?
N1 C00Q C014 99.9(4) . . ?
N1 C00Q C016 105.4(5) . . ?
N1 C00Q C01F 109.9(5) . . ?
C016 C00Q C014 114.0(5) . . ?
C01F C00Q C014 116.4(5) . . ?
C01F C00Q C016 110.1(5) . . ?
C019 C00R N3 107.3(5) . . ?
C00P C00S C00W 119.6(5) . . ?
N4 C00T N3 112.4(5) . . ?
C00P C00U C00V 119.1(5) . . ?
C00U C00V C012 118.4(5) . . ?
C00Z C00V C00U 120.4(5) . . ?
C00Z C00V C012 121.1(5) . . ?
C00Z C00W C00S 120.6(5) . . ?
O4 C00X C018 113.1(5) . . ?
O4 C00X C01D 128.4(6) . . ?
C01D C00X C018 118.5(5) . . ?
C00W C00Z C00V 119.6(5) . . ?
N1 C012 C00V 124.3(5) . . ?
N2 C012 N1 108.9(4) . . ?
N2 C012 C00V 126.8(5) . . ?
N2 C014 C00Q 99.0(4) . . ?
N2 C014 C01A 110.5(5) . . ?
N2 C014 C01N 106.4(5) . . ?
C01A C014 C00Q 115.0(5) . . ?
C01A C014 C01N 111.2(5) . . ?
C01N C014 C00Q 113.8(5) . . ?
O7 C015 C01K 126.5(6) . . ?
O7 C015 C01O 112.9(6) . . ?
C01K C015 C01O 120.5(6) . . ?
F002 C018 F006 105.9(5) . . ?
F002 C018 C00X 113.9(6) . . ?
F004 C018 F002 107.1(5) . . ?
F004 C018 F006 108.2(6) . . ?
F004 C018 C00X 111.7(5) . . ?
F006 C018 C00X 109.7(5) . . ?
C00R C019 N4 109.3(5) . . ?
O8 C01B C01G 115.1(7) . . ?
O8 C01B C01K 127.3(7) . . ?
C01K C01B C01G 117.5(6) . . ?
F00A C01C C01E 110.6(6) . . ?
F00G C01C F00A 107.4(6) . . ?
F00G C01C C01E 113.7(6) . . ?
F00H C01C F00A 108.0(7) . . ?
F00H C01C F00G 106.9(6) . . ?
F00H C01C C01E 109.9(5) . . ?
C01E C01D C00X 121.0(5) . . ?
O3 C01E C01C 113.9(6) . . ?
O3 C01E C01D 128.1(6) . . ?
C01D C01E C01C 118.0(5) . . ?
F00Y C01G C01B 113.2(8) . . ?
F010 C01G F00Y 103.3(8) . . ?
F010 C01G C01B 111.3(7) . . ?
F01H C01G F00Y 108.7(9) . . ?
F01H C01G F010 108.3(11) . . ?
F01H C01G C01B 111.6(8) . . ?
O5 C01I C01L 115.0(6) . . ?
O5 C01I C01M 127.6(6) . . ?
C01M C01I C01L 117.4(6) . . ?
O6 C01J C01M 128.4(7) . . ?
O6 C01J C01Q 113.6(7) . . ?
C01M C01J C01Q 117.9(7) . . ?
C015 C01K C01B 120.6(7) . . ?
F00M C01L F011 105.3(7) . . ?
F00M C01L C01I 114.7(6) . . ?
F00N C01L F00M 111.8(8) . . ?
F00N C01L F011 99.7(8) . . ?
F00N C01L C01I 114.0(7) . . ?
F011 C01L C01I 109.8(7) . . ?
C01J C01M C01I 120.9(7) . . ?
F00K C01O F00L 107.1(7) . . ?
F00K C01O C015 111.2(6) . . ?
F00L C01O C015 111.5(7) . . ?
F00O C01O F00K 109.3(7) . . ?
F00O C01O F00L 105.7(7) . . ?
F00O C01O C015 111.8(7) . . ?
F013 C01Q F017 122.3(9) . . ?
F013 C01Q C01J 117.6(8) . . ?
F013 C01Q F01P 92.0(12) . . ?
F017 C01Q C01J 114.6(10) . . ?
F017 C01Q F01P 95.7(9) . . ?
F01P C01Q C01J 106.3(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O4 2.359(4) . ?
Tb1 O7 2.412(4) . ?
Tb1 O3 2.337(4) . ?
Tb1 O2 2.377(4) . ?
Tb1 O5 2.377(4) . ?
Tb1 O8 2.343(4) . ?
Tb1 O6 2.350(4) . ?
Tb1 N4 2.495(5) 4_666 ?
F002 C018 1.339(7) . ?
O4 C00X 1.242(7) . ?
F004 C018 1.313(9) . ?
O7 C015 1.250(8) . ?
F006 C018 1.347(8) . ?
O1 N1 1.263(6) . ?
O3 C01E 1.234(7) . ?
O2 N2 1.320(6) . ?
F00A C01C 1.335(9) . ?
O5 C01I 1.241(7) . ?
O8 C01B 1.244(8) . ?
N3 C00P 1.418(7) . ?
N3 C00R 1.370(7) . ?
N3 C00T 1.348(7) . ?
N1 C00Q 1.503(7) . ?
N1 C012 1.371(7) . ?
N2 C012 1.319(7) . ?
N2 C014 1.510(7) . ?
F00G C01C 1.333(9) . ?
F00H C01C 1.320(8) . ?
O6 C01J 1.247(9) . ?
N4 C00T 1.318(8) . ?
N4 C019 1.396(7) . ?
F00K C01O 1.329(10) . ?
F00L C01O 1.339(10) . ?
F00M C01L 1.304(8) . ?
F00N C01L 1.287(10) . ?
F00O C01O 1.285(10) . ?
C00P C00S 1.387(8) . ?
C00P C00U 1.388(8) . ?
C00Q C014 1.553(9) . ?
C00Q C016 1.531(8) . ?
C00Q C01F 1.515(8) . ?
C00R C019 1.346(8) . ?
C00S C00W 1.391(8) . ?
C00U C00V 1.401(7) . ?
C00V C00Z 1.388(8) . ?
C00V C012 1.472(7) . ?
C00W C00Z 1.385(8) . ?
C00X C018 1.531(9) . ?
C00X C01D 1.385(9) . ?
F00Y C01G 1.332(11) . ?
F010 C01G 1.322(11) . ?
F011 C01L 1.313(11) . ?
F013 C01Q 1.252(11) . ?
C014 C01A 1.523(8) . ?
C014 C01N 1.529(8) . ?
C015 C01K 1.390(10) . ?
C015 C01O 1.529(10) . ?
F017 C01Q 1.270(14) . ?
C01B C01G 1.533(11) . ?
C01B C01K 1.406(11) . ?
C01C C01E 1.546(9) . ?
C01D C01E 1.377(9) . ?
C01G F01H 1.257(12) . ?
C01I C01L 1.517(10) . ?
C01I C01M 1.400(10) . ?
C01J C01M 1.387(11) . ?
C01J C01Q 1.520(11) . ?
F01P C01Q 1.447(18) . ?
