#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:41:37 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062457.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_7062457
loop_
_publ_author_name
'Bryleva, Yuliya A.'
'Komarov, Vladislav Yu.'
'Glinskaya, Ludmila A.'
'Artem'ev, Alexander V.'
'Davydova, Maria P.'
'Rakhmanova, Mariana I.'
'Samsonenko, Denis G.'
_publ_section_title
;
 Highly photo- and triboluminescent lanthanide(iii) coordination polymers
 based on diphosphine dioxides containing azaheterocyclic linkers
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10446
_journal_page_last               10454
_journal_paper_doi               10.1039/D3NJ01119D
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C43 H25 F18 N2 O8 P2 Tb'
_chemical_formula_sum            'C43 H25 F18 N2 O8 P2 Tb'
_chemical_formula_weight         1260.51
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-03-08 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.503(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8954(6)
_cell_length_b                   19.2681(7)
_cell_length_c                   18.7132(8)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.70
_cell_measurement_theta_min      2.28
_cell_volume                     4778.3(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            119113
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         2.114
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0989 before and 0.0663 after correction.
The Ratio of minimum to maximum transmission is 0.8960.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.340
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         11403
_refine_ls_number_restraints     2282
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0442
_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)+(0.0606P)²+9.0690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1284
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8496
_reflns_number_total             11403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01119d3.cif
_cod_data_source_block           tb414_s1_mp_150k
_cod_depositor_comments
'Adding full bibliography for 7062455--7062458.cif.'
_cod_database_code               7062457
_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_max   0.947
_shelx_estimated_absorpt_t_min   0.888
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1_1-F1_1 \\sim C1_1-F2_1 \\sim C1_1-F3_1 \\sim C5_1-F4_1 \\sim C5_1-F5_1
\\sim C5_1-F6_1
 C1_2-F1_2 \\sim C1_2-F2_2 \\sim C1_2-F3_2 \\sim C5_2-F4_2 \\sim C5_2-F5_2
\\sim C5_2-F6_2
 C1_3-F1_3 \\sim C1_3-F2_3 \\sim C1_3-F3_3 \\sim C5_3-F4_3 \\sim C5_3-F5_3
\\sim C5_3-F6_3
 C1_4-F1_4 \\sim C1_4-F2_4 \\sim C1_4-F3_4 \\sim C5_4-F4_4 \\sim C5_4-F5_4
\\sim C5_4-F6_4
 C1_5-F1_5 \\sim C1_5-F2_5 \\sim C1_5-F3_5 \\sim C5_5-F4_5 \\sim C5_5-F5_5
\\sim C5_5-F6_5
 with sigma of 0.01
 C2_1-F1_1 \\sim C2_1-F2_1 \\sim C2_1-F3_1 \\sim C4_1-F4_1 \\sim C4_1-F5_1
\\sim C4_1-F6_1
 C2_2-F1_2 \\sim C2_2-F2_2 \\sim C2_2-F3_2 \\sim C4_2-F4_2 \\sim C4_2-F5_2
\\sim C4_2-F6_2
 C2_3-F1_3 \\sim C2_3-F2_3 \\sim C2_3-F3_3 \\sim C4_3-F4_3 \\sim C4_3-F5_3
\\sim C4_3-F6_3
 C2_4-F1_4 \\sim C2_4-F2_4 \\sim C2_4-F3_4 \\sim C4_4-F4_4 \\sim C4_4-F5_4
\\sim C4_4-F6_4
 C2_5-F1_5 \\sim C2_5-F2_5 \\sim C2_5-F3_5 \\sim C4_5-F4_5 \\sim C4_5-F5_5
\\sim C4_5-F6_5
 with sigma of 0.03
 F1_1-F2_1 \\sim F2_1-F3_1 \\sim F3_1-F1_1 \\sim F4_1-F5_1 \\sim F5_1-F6_1
\\sim F6_1-F4_1
 F1_2-F2_2 \\sim F2_2-F3_2 \\sim F3_2-F1_2 \\sim F4_2-F5_2 \\sim F5_2-F6_2
\\sim F6_2-F4_2
 F1_3-F2_3 \\sim F2_3-F3_3 \\sim F3_3-F1_3 \\sim F4_3-F5_3 \\sim F5_3-F6_3
\\sim F6_3-F4_3
 F1_4-F2_4 \\sim F2_4-F3_4 \\sim F3_4-F1_4 \\sim F4_4-F5_4 \\sim F5_4-F6_4
\\sim F6_4-F4_4
 F1_5-F2_5 \\sim F2_5-F3_5 \\sim F3_5-F1_5 \\sim F4_5-F5_5 \\sim F5_5-F6_5
\\sim F6_5-F4_5
 with sigma of 0.03
 C2_1-C3_1 \\sim C4_1-C3_1
 C2_2-C3_2 \\sim C4_2-C3_2
 C2_3-C3_3 \\sim C4_3-C3_3
 C2_4-C3_4 \\sim C4_4-C3_4
 C2_5-C3_5 \\sim C4_5-C3_5
 with sigma of 0.01
 C2_1-O1_1 \\sim C4_1-O2_1
 C2_2-O1_2 \\sim C4_2-O2_2
 C2_3-O1_3 \\sim C4_3-O2_3
 C2_4-O1_4 \\sim C4_4-O2_4
 C2_5-O1_5 \\sim C4_5-O2_5
 with sigma of 0.01
 C1_1-O1_1 \\sim C5_1-O2_1
 C1_2-O1_2 \\sim C5_2-O2_2
 C1_3-O1_3 \\sim C5_3-O2_3
 C1_4-O1_4 \\sim C5_4-O2_4
 C1_5-O1_5 \\sim C5_5-O2_5
 with sigma of 0.03
 C3_1-O1_1 \\sim C3_1-O2_1
 C3_2-O1_2 \\sim C3_2-O2_2
 C3_3-O1_3 \\sim C3_3-O2_3
 C3_4-O1_4 \\sim C3_4-O2_4
 C3_5-O1_5 \\sim C3_5-O2_5
 with sigma of 0.03
3. Restrained planarity
 C5_1, C4_1, O2_1, C3_1, C2_1, O1_1, C1_1
 C5_2, C4_2, O2_2, C3_2, C2_2, O1_2, C1_2
 C5_3, C4_3, O2_3, C3_3, C2_3, O1_3, C1_3
 C5_4, C4_4, O2_4, C3_4, C2_4, O1_4, C1_4
 C5_5, C4_5, O2_5, C3_5, C2_5, O1_5, C1_5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(F2_2) \\sim Ueq, Uanis(C1_2) \\sim Ueq, Uanis(F1_2) \\sim Ueq,
Uanis(F3_2) \\sim Ueq, Uanis(C2_2) \\sim Ueq, Uanis(C3_2) \\sim Ueq,
Uanis(F5_2) \\sim Ueq, Uanis(F2_3) \\sim Ueq, Uanis(C1_3) \\sim Ueq,
Uanis(F1_3) \\sim Ueq, Uanis(F3_3) \\sim Ueq, Uanis(C3_3) \\sim Ueq,
Uanis(C4_3) \\sim Ueq, Uanis(C5_3) \\sim Ueq, Uanis(F5_3) \\sim Ueq,
Uanis(F6_3) \\sim Ueq, Uanis(F4_3) \\sim Ueq, Uanis(O1_2) \\sim Ueq,
Uanis(C4_2) \\sim Ueq, Uanis(O2_2) \\sim Ueq, Uanis(C5_2) \\sim Ueq,
Uanis(F6_2) \\sim Ueq, Uanis(F4_2) \\sim Ueq, Uanis(O1_3) \\sim Ueq,
Uanis(C2_3) \\sim Ueq, Uanis(O2_3) \\sim Ueq, Uanis(O1_4) \\sim Ueq,
Uanis(F2_4) \\sim Ueq, Uanis(C1_4) \\sim Ueq, Uanis(F1_4) \\sim Ueq,
Uanis(F3_4) \\sim Ueq, Uanis(C2_4) \\sim Ueq, Uanis(C3_4) \\sim Ueq,
Uanis(C4_4) \\sim Ueq, Uanis(O2_4) \\sim Ueq, Uanis(C5_4) \\sim Ueq,
Uanis(F5_4) \\sim Ueq, Uanis(F6_4) \\sim Ueq, Uanis(F4_4) \\sim Ueq,
Uanis(O1_5) \\sim Ueq, Uanis(F2_5) \\sim Ueq, Uanis(C1_5) \\sim Ueq,
Uanis(F1_5) \\sim Ueq, Uanis(F3_5) \\sim Ueq, Uanis(C2_5) \\sim Ueq,
Uanis(C3_5) \\sim Ueq, Uanis(C4_5) \\sim Ueq, Uanis(O2_5) \\sim Ueq,
Uanis(C5_5) \\sim Ueq, Uanis(F5_5) \\sim Ueq, Uanis(F6_5) \\sim Ueq,
Uanis(F4_5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C4_1, C5_1, F5_1, F4_1, F6_1
 C4_2, C5_2, F5_2, F4_2, F6_2
 C4_3, C5_3, F5_3, F4_3, F6_3
 C4_4, C5_4, F5_4, F4_4, F6_4
 C4_5, C5_5, F5_5, F4_5, F6_5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F2_1, C1_1, F3_1, F1_1, C2_1
 F2_2, C1_2, F3_2, F1_2, C2_2
 F2_3, C1_3, F3_3, F1_3, C2_3
 F2_4, C1_4, F3_4, F1_4, C2_4
 F2_5, C1_5, F3_5, F1_5, C2_5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1_1, O2_1, C1_1, C2_1, C3_1, C4_1, C5_1
 O1_2, O2_2, C1_2, C2_2, C3_2, C4_2, C5_2
 O1_3, O2_3, C1_3, C2_3, C3_3, C4_3, C5_3
 O1_4, O2_4, C1_4, C2_4, C3_4, C4_4, C5_4
 O1_5, O2_5, C1_5, C2_5, C3_5, C4_5, C5_5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Others
 Sof(O1)=Sof(F2)=Sof(C1)=Sof(F1)=Sof(F3)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(O2)=Sof(C5)=Sof(F5)=Sof(F6)=Sof(F4)=1-FVAR(1)
 Sof(O1)=Sof(F2)=Sof(C1)=Sof(F1)=Sof(F3)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(O2)=Sof(C5)=Sof(F5)=Sof(F6)=Sof(F4)=FVAR(1)
 Sof(O1)=Sof(F2)=Sof(C1)=Sof(F1)=Sof(F3)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(O2)=Sof(C5)=Sof(F5)=Sof(F6)=Sof(F4)=1-FVAR(2)
 Sof(O1)=Sof(F2)=Sof(C1)=Sof(F1)=Sof(F3)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=
 Sof(O2)=Sof(C5)=Sof(F5)=Sof(F6)=Sof(F4)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C2B(H2B), C3B(H3B),
 C4B(H4B), C5B(H5B), C6B(H6B), C2C(H2C), C3C(H3C), C2D(H2D), C3D(H3D), C4D(H4D),
  C5D(H5D), C6D(H6D), C2E(H2E), C3E(H3E), C4E(H4E), C5E(H5E), C6E(H6E), C3(H3),
 C3(H3), C3(H3), C3(H3), C3(H3)
;
_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 0.61349(2) 0.31569(2) 0.71043(2) 0.03074(8) Uani 1 1 d . . . . .
P1 P 0.47103(9) 0.45828(6) 0.76545(7) 0.0348(3) Uani 1 1 d . . . . .
P2 P 0.63693(9) 0.76232(6) 0.80373(7) 0.0344(3) Uani 1 1 d . . . . .
O1 O 0.5194(3) 0.41330(15) 0.72094(18) 0.0394(7) Uani 1 1 d . . . . .
O2 O 0.7255(2) 0.77197(17) 0.77475(18) 0.0380(7) Uani 1 1 d . . . . .
N1 N 0.4909(3) 0.58972(18) 0.8151(2) 0.0382(9) Uani 1 1 d . . . . .
N2 N 0.5272(3) 0.65447(19) 0.8235(2) 0.0379(9) Uani 1 1 d . . . . .
C1A C 0.4768(4) 0.4222(2) 0.8548(3) 0.0432(11) Uani 1 1 d . . . . .
C2A C 0.5324(7) 0.4498(3) 0.9231(3) 0.078(2) Uani 1 1 d . . . . .
H2A H 0.5682 0.4921 0.9248 0.094 Uiso 1 1 calc R U . . .
C3A C 0.5356(8) 0.4150(4) 0.9898(4) 0.098(3) Uani 1 1 d . . . . .
H3A H 0.5756 0.4326 1.0367 0.117 Uiso 1 1 calc R U . . .
C4A C 0.4806(7) 0.3554(4) 0.9864(5) 0.090(3) Uani 1 1 d . . . . .
H4A H 0.4781 0.3337 1.0314 0.108 Uiso 1 1 calc R U . . .
C5A C 0.4298(5) 0.3272(4) 0.9196(5) 0.073(2) Uani 1 1 d . . . . .
H5A H 0.3944 0.2848 0.9179 0.088 Uiso 1 1 calc R U . . .
C6A C 0.4292(4) 0.3594(3) 0.8541(4) 0.0580(15) Uani 1 1 d . . . . .
H6A H 0.3953 0.3381 0.8076 0.070 Uiso 1 1 calc R U . . .
C1B C 0.3406(4) 0.4729(2) 0.7159(3) 0.0407(11) Uani 1 1 d . . . . .
C2B C 0.2984(4) 0.4412(3) 0.6469(3) 0.0501(12) Uani 1 1 d . . . . .
H2B H 0.3392 0.4133 0.6256 0.060 Uiso 1 1 calc R U . . .
C3B C 0.1959(5) 0.4502(3) 0.6086(4) 0.0624(15) Uani 1 1 d . . . . .
H3B H 0.1668 0.4283 0.5616 0.075 Uiso 1 1 calc R U . . .
C4B C 0.1376(5) 0.4908(3) 0.6391(4) 0.0656(17) Uani 1 1 d . . . . .
H4B H 0.0681 0.4970 0.6130 0.079 Uiso 1 1 calc R U . . .
C5B C 0.1785(5) 0.5227(3) 0.7073(4) 0.0664(17) Uani 1 1 d . . . . .
H5B H 0.1372 0.5506 0.7279 0.080 Uiso 1 1 calc R U . . .
C6B C 0.2797(4) 0.5142(3) 0.7458(4) 0.0569(15) Uani 1 1 d . . . . .
H6B H 0.3077 0.5365 0.7927 0.068 Uiso 1 1 calc R U . . .
C1C C 0.5326(3) 0.5427(2) 0.7807(2) 0.0329(9) Uani 1 1 d . . . . .
C2C C 0.6145(3) 0.5561(2) 0.7548(2) 0.0340(9) Uani 1 1 d . . . . .
H2C H 0.6447 0.5209 0.7332 0.041 Uiso 1 1 calc R U . . .
C3C C 0.6495(3) 0.6231(2) 0.7621(3) 0.0355(10) Uani 1 1 d . . . . .
H3C H 0.7046 0.6363 0.7449 0.043 Uiso 1 1 calc R U . . .
C4C C 0.6022(3) 0.6708(2) 0.7953(2) 0.0311(9) Uani 1 1 d . . . . .
C1D C 0.5286(4) 0.8096(2) 0.7491(3) 0.0392(11) Uani 1 1 d . . . . .
C2D C 0.4350(4) 0.8055(3) 0.7612(4) 0.0581(16) Uani 1 1 d . . . . .
H2D H 0.4260 0.7762 0.7995 0.070 Uiso 1 1 calc R U . . .
C3D C 0.3554(5) 0.8436(3) 0.7179(5) 0.074(2) Uani 1 1 d . . . . .
H3D H 0.2921 0.8416 0.7273 0.089 Uiso 1 1 calc R U . . .
C4D C 0.3666(5) 0.8849(3) 0.6608(4) 0.0695(18) Uani 1 1 d . . . . .
H4D H 0.3111 0.9112 0.6310 0.083 Uiso 1 1 calc R U . . .
C5D C 0.4590(5) 0.8881(3) 0.6468(4) 0.0615(16) Uani 1 1 d . . . . .
H5D H 0.4667 0.9153 0.6065 0.074 Uiso 1 1 calc R U . . .
C6D C 0.5397(4) 0.8514(3) 0.6921(3) 0.0507(13) Uani 1 1 d . . . . .
H6D H 0.6038 0.8549 0.6840 0.061 Uiso 1 1 calc R U . . .
C1E C 0.6636(4) 0.7838(3) 0.9008(3) 0.0433(11) Uani 1 1 d . . . . .
C2E C 0.6105(5) 0.8341(3) 0.9272(4) 0.0578(15) Uani 1 1 d . . . . .
H2E H 0.5544 0.8569 0.8935 0.069 Uiso 1 1 calc R U . . .
C3E C 0.6398(7) 0.8508(4) 1.0029(4) 0.078(2) Uani 1 1 d . . . . .
H3E H 0.6033 0.8849 1.0208 0.094 Uiso 1 1 calc R U . . .
C4E C 0.7204(7) 0.8188(4) 1.0515(4) 0.077(2) Uani 1 1 d . . . . .
H4E H 0.7403 0.8311 1.1030 0.093 Uiso 1 1 calc R U . . .
C5E C 0.7728(6) 0.7693(4) 1.0272(3) 0.0692(19) Uani 1 1 d . . . . .
H5E H 0.8283 0.7469 1.0620 0.083 Uiso 1 1 calc R U . . .
C6E C 0.7456(4) 0.7511(3) 0.9512(3) 0.0521(13) Uani 1 1 d . . . . .
H6E H 0.7828 0.7168 0.9342 0.063 Uiso 1 1 calc R U . . .
O1_1 O 0.6007(3) 0.20234(17) 0.6575(2) 0.0498(9) Uani 1 1 d D U . . .
F2_1 F 0.6349(3) 0.05493(17) 0.67474(19) 0.0670(9) Uani 1 1 d D U . . .
C1_1 C 0.5698(4) 0.0876(2) 0.6181(3) 0.0543(9) Uani 1 1 d D U . . .
F1_1 F 0.6135(3) 0.09830(18) 0.5656(2) 0.0812(10) Uani 1 1 d D U . . .
F3_1 F 0.4948(3) 0.04339(16) 0.5894(2) 0.0707(9) Uani 1 1 d D U . . .
C2_1 C 0.5347(3) 0.1556(2) 0.6445(3) 0.0445(9) Uani 1 1 d D U . . .
C3_1 C 0.4387(4) 0.1588(3) 0.6516(3) 0.0510(12) Uani 1 1 d D U . . .
H3_1 H 0.3975 0.1185 0.6412 0.061 Uiso 1 1 calc R U . . .
C4_1 C 0.4007(3) 0.2188(2) 0.6734(3) 0.0481(10) Uani 1 1 d D U . . .
O2_1 O 0.4434(2) 0.27647(17) 0.6899(2) 0.0513(9) Uani 1 1 d D U . . .
C5_1 C 0.2941(4) 0.2164(3) 0.6792(3) 0.0613(10) Uani 1 1 d D U . . .
F5_1 F 0.2954(3) 0.2157(2) 0.7508(2) 0.0800(10) Uani 1 1 d D U . . .
F6_1 F 0.2415(3) 0.1609(2) 0.6493(3) 0.0833(11) Uani 1 1 d D U . . .
F4_1 F 0.2408(3) 0.2713(2) 0.6489(2) 0.0809(10) Uani 1 1 d D U . . .
O1_2 O 0.6822(14) 0.4069(11) 0.6638(9) 0.059(4) Uani 0.289(6) 1 d D U P A 2
F2_2 F 0.7461(13) 0.5122(7) 0.5365(7) 0.080(3) Uani 0.289(6) 1 d D U P A 2
C1_2 C 0.7505(12) 0.4899(8) 0.6045(7) 0.075(3) Uani 0.289(6) 1 d D U P A 2
F1_2 F 0.7306(13) 0.5444(8) 0.6412(9) 0.080(3) Uani 0.289(6) 1 d D U P A 2
F3_2 F 0.8458(11) 0.4723(8) 0.6372(9) 0.078(3) Uani 0.289(6) 1 d D U P A 2
C2_2 C 0.6738(14) 0.4305(10) 0.5994(9) 0.070(3) Uani 0.289(6) 1 d D U P A 2
C3_2 C 0.6017(14) 0.4092(10) 0.5350(9) 0.065(3) Uani 0.289(6) 1 d D U P A 2
H3_2 H 0.5941 0.4340 0.4897 0.078 Uiso 0.289(6) 1 calc R U P A 2
C4_2 C 0.5406(10) 0.3531(8) 0.5344(8) 0.084(3) Uani 0.289(6) 1 d D U P A 2
O2_2 O 0.5321(15) 0.3158(9) 0.5869(9) 0.068(4) Uani 0.289(6) 1 d D U P A 2
C5_2 C 0.4591(13) 0.3255(8) 0.4592(9) 0.096(3) Uani 0.289(6) 1 d D U P A 2
F5_2 F 0.4847(13) 0.3486(10) 0.4012(8) 0.103(3) Uani 0.289(6) 1 d D U P A 2
F6_2 F 0.3719(10) 0.3499(9) 0.4621(8) 0.098(3) Uani 0.289(6) 1 d D U P A 2
F4_2 F 0.4659(13) 0.2576(8) 0.4531(9) 0.104(3) Uani 0.289(6) 1 d D U P A 2
O1_3 O 0.5482(4) 0.3385(3) 0.5800(3) 0.0417(12) Uani 0.711(6) 1 d D U P A 1
F2_3 F 0.4139(5) 0.4014(4) 0.4464(4) 0.1076(19) Uani 0.711(6) 1 d D U P A 1
C1_3 C 0.5002(6) 0.3707(4) 0.4545(4) 0.0827(15) Uani 0.711(6) 1 d D U P A 1
F1_3 F 0.4785(5) 0.3056(3) 0.4323(3) 0.0846(16) Uani 0.711(6) 1 d D U P A 1
F3_3 F 0.5342(6) 0.4002(4) 0.4029(3) 0.115(2) Uani 0.711(6) 1 d D U P A 1
C2_3 C 0.5696(6) 0.3789(4) 0.5337(4) 0.0520(14) Uani 0.711(6) 1 d D U P A 1
C3_3 C 0.6468(5) 0.4266(4) 0.5466(3) 0.0474(14) Uani 0.711(6) 1 d D U P A 1
H3_3 H 0.6551 0.4530 0.5060 0.057 Uiso 0.711(6) 1 calc R U P A 1
C4_3 C 0.7121(4) 0.4365(3) 0.6176(3) 0.0352(11) Uani 0.711(6) 1 d D U P A 1
O2_3 O 0.7112(4) 0.4071(3) 0.6771(3) 0.0331(12) Uani 0.711(6) 1 d D U P A 1
C5_3 C 0.7966(5) 0.4909(3) 0.6288(3) 0.0424(10) Uani 0.711(6) 1 d D U P A 1
F5_3 F 0.7736(4) 0.5484(2) 0.6594(3) 0.0458(11) Uani 0.711(6) 1 d D U P A 1
F6_3 F 0.8170(5) 0.5076(2) 0.5662(3) 0.0611(13) Uani 0.711(6) 1 d D U P A 1
F4_3 F 0.8837(3) 0.4689(2) 0.6766(3) 0.0547(11) Uani 0.711(6) 1 d D U P A 1
O1_4 O 0.5962(11) 0.2433(8) 0.8010(6) 0.047(3) Uani 0.381(5) 1 d D U P A 2
F2_4 F 0.5910(11) 0.1846(7) 0.9776(6) 0.082(3) Uani 0.381(5) 1 d D U P A 2
C1_4 C 0.5772(8) 0.1843(6) 0.9049(6) 0.072(2) Uani 0.381(5) 1 d D U P A 2
F1_4 F 0.4773(7) 0.1824(5) 0.8783(6) 0.073(2) Uani 0.381(5) 1 d D U P A 2
F3_4 F 0.6076(9) 0.1223(5) 0.8896(7) 0.088(2) Uani 0.381(5) 1 d D U P A 2
C2_4 C 0.6236(11) 0.2407(7) 0.8711(7) 0.056(2) Uani 0.381(5) 1 d D U P A 2
C3_4 C 0.6895(12) 0.2848(7) 0.9195(8) 0.058(3) Uani 0.381(5) 1 d D U P A 2
H3_4 H 0.7066 0.2772 0.9720 0.069 Uiso 0.381(5) 1 calc R U P A 2
C4_4 C 0.7311(8) 0.3400(6) 0.8924(7) 0.061(2) Uani 0.381(5) 1 d D U P A 2
O2_4 O 0.7180(11) 0.3580(7) 0.8255(6) 0.044(3) Uani 0.381(5) 1 d D U P A 2
C5_4 C 0.8058(9) 0.3879(6) 0.9483(6) 0.075(2) Uani 0.381(5) 1 d D U P A 2
F5_4 F 0.8987(7) 0.3628(6) 0.9638(6) 0.086(2) Uani 0.381(5) 1 d D U P A 2
F6_4 F 0.7869(9) 0.3904(7) 1.0135(6) 0.079(2) Uani 0.381(5) 1 d D U P A 2
F4_4 F 0.8045(10) 0.4525(5) 0.9236(6) 0.087(2) Uani 0.381(5) 1 d D U P A 2
O1_5 O 0.6988(6) 0.3756(4) 0.8229(3) 0.0366(16) Uani 0.619(5) 1 d D U P A 1
F2_5 F 0.7732(5) 0.4247(3) 1.0103(3) 0.0543(13) Uani 0.619(5) 1 d D U P A 1
C1_5 C 0.7748(5) 0.4261(4) 0.9401(4) 0.0522(12) Uani 0.619(5) 1 d D U P A 1
F1_5 F 0.8704(4) 0.4271(3) 0.9399(3) 0.0653(14) Uani 0.619(5) 1 d D U P A 1
F3_5 F 0.7364(4) 0.4868(3) 0.9121(3) 0.0579(13) Uani 0.619(5) 1 d D U P A 1
C2_5 C 0.7202(6) 0.3648(4) 0.8924(4) 0.0416(13) Uani 0.619(5) 1 d D U P A 1
C3_5 C 0.6962(8) 0.3078(4) 0.9275(5) 0.0464(17) Uani 0.619(5) 1 d D U P A 1
H3_5 H 0.7124 0.3072 0.9806 0.056 Uiso 0.619(5) 1 calc R U P A 1
C4_5 C 0.6489(5) 0.2512(4) 0.8866(4) 0.0466(15) Uani 0.619(5) 1 d D U P A 1
O2_5 O 0.6189(6) 0.2433(5) 0.8170(4) 0.0402(16) Uani 0.619(5) 1 d D U P A 1
C5_5 C 0.6301(6) 0.1886(4) 0.9324(4) 0.0680(14) Uani 0.619(5) 1 d D U P A 1
F5_5 F 0.5596(6) 0.1471(4) 0.8908(4) 0.0865(17) Uani 0.619(5) 1 d D U P A 1
F6_5 F 0.6058(7) 0.2087(4) 0.9928(4) 0.0771(17) Uani 0.619(5) 1 d D U P A 1
F4_5 F 0.7157(5) 0.1534(3) 0.9583(4) 0.0826(16) Uani 0.619(5) 1 d D U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 0.00 0.00 0.0050
1.00 0.00 0.00 0.0100
0.00 -1.00 0.00 0.0620
0.00 1.00 0.00 0.0250
0.00 0.00 1.00 0.0280
0.00 0.00 -1.00 0.0110
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
O1 Tb1 O1_1 143.18(12) . . ?
O1 Tb1 O2_1 73.58(11) . . ?
O1 Tb1 O1_3 83.50(15) . . ?
O1 Tb1 O2_3 78.87(18) . . ?
O1 Tb1 O2_4 81.4(3) . . ?
O1 Tb1 O1_5 71.2(2) . . ?
O1 Tb1 O2_5 106.0(2) . . ?
O2 Tb1 O1 145.57(12) 2_646 . ?
O2 Tb1 O1_1 70.53(11) 2_646 . ?
O2 Tb1 O2_1 140.37(12) 2_646 . ?
O2 Tb1 O1_3 104.24(16) 2_646 . ?
O2 Tb1 O2_3 72.55(17) 2_646 . ?
O2 Tb1 O2_4 73.1(4) 2_646 . ?
O2 Tb1 O1_5 82.2(2) 2_646 . ?
O2 Tb1 O2_5 84.4(2) 2_646 . ?
O1_1 Tb1 O2_1 72.41(11) . . ?
O1_1 Tb1 O2_3 122.56(18) . . ?
O1_1 Tb1 O2_5 78.1(2) . . ?
O2_1 Tb1 O2_3 142.24(16) . . ?
O2_1 Tb1 O2_5 74.7(2) . . ?
O1_2 Tb1 O1 73.9(6) . . ?
O1_2 Tb1 O2 80.0(5) . 2_646 ?
O1_2 Tb1 O1_1 122.1(6) . . ?
O1_2 Tb1 O2_1 133.1(5) . . ?
O1_2 Tb1 O2_4 82.5(6) . . ?
O2_2 Tb1 O1 88.0(5) . . ?
O2_2 Tb1 O2 106.9(5) . 2_646 ?
O2_2 Tb1 O1_1 67.8(5) . . ?
O2_2 Tb1 O2_1 70.6(5) . . ?
O2_2 Tb1 O1_2 75.3(6) . . ?
O2_2 Tb1 O1_4 129.6(6) . . ?
O2_2 Tb1 O2_4 157.4(5) . . ?
O1_3 Tb1 O1_1 77.59(17) . . ?
O1_3 Tb1 O2_1 80.79(17) . . ?
O1_3 Tb1 O2_3 70.77(18) . . ?
O1_3 Tb1 O1_5 138.9(2) . . ?
O1_3 Tb1 O2_5 149.6(2) . . ?
O1_4 Tb1 O1 104.2(4) . . ?
O1_4 Tb1 O2 90.1(4) . 2_646 ?
O1_4 Tb1 O1_1 74.6(4) . . ?
O1_4 Tb1 O2_1 66.7(4) . . ?
O1_4 Tb1 O1_2 155.1(6) . . ?
O1_4 Tb1 O2_4 72.7(5) . . ?
O2_4 Tb1 O1_1 130.3(3) . . ?
O2_4 Tb1 O2_1 124.3(4) . . ?
O1_5 Tb1 O1_1 140.1(2) . . ?
O1_5 Tb1 O2_1 119.9(2) . . ?
O1_5 Tb1 O2_3 72.9(2) . . ?
O1_5 Tb1 O2_5 70.5(2) . . ?
O2_5 Tb1 O2_3 138.9(2) . . ?
O1 P1 C1A 113.2(2) . . ?
O1 P1 C1B 110.9(2) . . ?
O1 P1 C1C 109.7(2) . . ?
C1A P1 C1B 107.4(2) . . ?
C1A P1 C1C 108.3(2) . . ?
C1B P1 C1C 107.2(2) . . ?
O2 P2 C4C 108.3(2) . . ?
O2 P2 C1D 111.8(2) . . ?
O2 P2 C1E 113.4(2) . . ?
C1D P2 C4C 106.7(2) . . ?
C1E P2 C4C 106.2(2) . . ?
C1E P2 C1D 110.1(2) . . ?
P1 O1 Tb1 150.7(2) . . ?
P2 O2 Tb1 150.1(2) . 2_656 ?
N2 N1 C1C 119.0(4) . . ?
N1 N2 C4C 118.9(4) . . ?
C2A C1A P1 124.6(4) . . ?
C6A C1A P1 116.5(4) . . ?
C6A C1A C2A 118.7(5) . . ?
C1A C2A H2A 120.2 . . ?
C1A C2A C3A 119.7(7) . . ?
C3A C2A H2A 120.2 . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A C2A 119.4(8) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A C3A 120.5(6) . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.5(7) . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A H6A 119.5 . . ?
C5A C6A C1A 121.0(7) . . ?
C5A C6A H6A 119.5 . . ?
C2B C1B P1 119.4(4) . . ?
C2B C1B C6B 119.1(5) . . ?
C6B C1B P1 121.5(4) . . ?
C1B C2B H2B 120.0 . . ?
C1B C2B C3B 120.0(5) . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 120.1 . . ?
C4B C3B C2B 119.8(6) . . ?
C4B C3B H3B 120.1 . . ?
C3B C4B H4B 119.6 . . ?
C3B C4B C5B 120.7(6) . . ?
C5B C4B H4B 119.6 . . ?
C4B C5B H5B 119.9 . . ?
C4B C5B C6B 120.2(6) . . ?
C6B C5B H5B 119.9 . . ?
C1B C6B H6B 119.9 . . ?
C5B C6B C1B 120.2(5) . . ?
C5B C6B H6B 119.9 . . ?
N1 C1C P1 115.4(3) . . ?
N1 C1C C2C 124.0(4) . . ?
C2C C1C P1 120.5(3) . . ?
C1C C2C H2C 121.9 . . ?
C3C C2C C1C 116.3(4) . . ?
C3C C2C H2C 121.9 . . ?
C2C C3C H3C 121.0 . . ?
C2C C3C C4C 118.0(4) . . ?
C4C C3C H3C 121.0 . . ?
N2 C4C P2 114.2(3) . . ?
N2 C4C C3C 123.5(4) . . ?
C3C C4C P2 122.3(3) . . ?
C2D C1D P2 123.1(4) . . ?
C6D C1D P2 117.9(4) . . ?
C6D C1D C2D 119.1(5) . . ?
C1D C2D H2D 119.9 . . ?
C3D C2D C1D 120.1(6) . . ?
C3D C2D H2D 119.9 . . ?
C2D C3D H3D 119.7 . . ?
C2D C3D C4D 120.6(6) . . ?
C4D C3D H3D 119.7 . . ?
C3D C4D H4D 120.1 . . ?
C3D C4D C5D 119.9(6) . . ?
C5D C4D H4D 120.1 . . ?
C4D C5D H5D 120.4 . . ?
C6D C5D C4D 119.2(6) . . ?
C6D C5D H5D 120.4 . . ?
C1D C6D H6D 119.5 . . ?
C5D C6D C1D 121.0(5) . . ?
C5D C6D H6D 119.5 . . ?
C2E C1E P2 123.3(5) . . ?
C6E C1E P2 117.4(4) . . ?
C6E C1E C2E 119.1(5) . . ?
C1E C2E H2E 120.1 . . ?
C3E C2E C1E 119.8(7) . . ?
C3E C2E H2E 120.1 . . ?
C2E C3E H3E 119.8 . . ?
C4E C3E C2E 120.4(7) . . ?
C4E C3E H3E 119.8 . . ?
C3E C4E H4E 119.6 . . ?
C5E C4E C3E 120.8(6) . . ?
C5E C4E H4E 119.6 . . ?
C4E C5E H5E 119.8 . . ?
C4E C5E C6E 120.4(7) . . ?
C6E C5E H5E 119.8 . . ?
C1E C6E C5E 119.4(6) . . ?
C1E C6E H6E 120.3 . . ?
C5E C6E H6E 120.3 . . ?
C2_1 O1_1 Tb1 134.2(3) . . ?
F2_1 C1_1 F3_1 106.5(4) . . ?
F2_1 C1_1 C2_1 110.8(4) . . ?
F1_1 C1_1 F2_1 108.3(4) . . ?
F1_1 C1_1 F3_1 106.2(4) . . ?
F1_1 C1_1 C2_1 111.6(4) . . ?
F3_1 C1_1 C2_1 113.1(4) . . ?
O1_1 C2_1 C1_1 113.1(4) . . ?
O1_1 C2_1 C3_1 128.3(4) . . ?
C3_1 C2_1 C1_1 118.6(4) . . ?
C2_1 C3_1 H3_1 118.9 . . ?
C2_1 C3_1 C4_1 122.1(5) . . ?
C4_1 C3_1 H3_1 118.9 . . ?
C3_1 C4_1 C5_1 117.6(4) . . ?
O2_1 C4_1 C3_1 128.2(5) . . ?
O2_1 C4_1 C5_1 114.2(4) . . ?
C4_1 O2_1 Tb1 133.6(3) . . ?
F5_1 C5_1 C4_1 110.7(4) . . ?
F6_1 C5_1 C4_1 115.0(4) . . ?
F6_1 C5_1 F5_1 104.8(4) . . ?
F4_1 C5_1 C4_1 112.3(4) . . ?
F4_1 C5_1 F5_1 106.0(5) . . ?
F4_1 C5_1 F6_1 107.4(4) . . ?
C2_2 O1_2 Tb1 135.4(13) . . ?
F2_2 C1_2 F1_2 106.4(12) . . ?
F2_2 C1_2 C2_2 110.4(12) . . ?
F1_2 C1_2 C2_2 111.7(12) . . ?
F3_2 C1_2 F2_2 106.1(12) . . ?
F3_2 C1_2 F1_2 107.3(13) . . ?
F3_2 C1_2 C2_2 114.4(11) . . ?
O1_2 C2_2 C1_2 110.2(12) . . ?
O1_2 C2_2 C3_2 124.2(14) . . ?
C3_2 C2_2 C1_2 125.5(12) . . ?
C2_2 C3_2 H3_2 119.1 . . ?
C4_2 C3_2 C2_2 121.8(14) . . ?
C4_2 C3_2 H3_2 119.1 . . ?
C3_2 C4_2 C5_2 122.6(12) . . ?
O2_2 C4_2 C3_2 130.6(15) . . ?
O2_2 C4_2 C5_2 106.8(12) . . ?
C4_2 O2_2 Tb1 132.1(13) . . ?
F5_2 C5_2 C4_2 108.4(13) . . ?
F5_2 C5_2 F4_2 102.7(12) . . ?
F6_2 C5_2 C4_2 105.1(11) . . ?
F6_2 C5_2 F5_2 113.2(13) . . ?
F6_2 C5_2 F4_2 116.7(14) . . ?
F4_2 C5_2 C4_2 110.7(11) . . ?
C2_3 O1_3 Tb1 136.2(5) . . ?
F2_3 C1_3 F1_3 106.2(7) . . ?
F2_3 C1_3 F3_3 103.7(7) . . ?
F2_3 C1_3 C2_3 111.0(7) . . ?
F1_3 C1_3 C2_3 115.0(6) . . ?
F3_3 C1_3 F1_3 105.9(7) . . ?
F3_3 C1_3 C2_3 114.0(7) . . ?
O1_3 C2_3 C1_3 113.2(6) . . ?
O1_3 C2_3 C3_3 128.4(6) . . ?
C3_3 C2_3 C1_3 118.4(6) . . ?
C2_3 C3_3 H3_3 119.5 . . ?
C2_3 C3_3 C4_3 120.9(6) . . ?
C4_3 C3_3 H3_3 119.5 . . ?
C3_3 C4_3 C5_3 118.7(5) . . ?
O2_3 C4_3 C3_3 127.9(6) . . ?
O2_3 C4_3 C5_3 113.5(5) . . ?
C4_3 O2_3 Tb1 135.7(4) . . ?
F5_3 C5_3 C4_3 110.7(5) . . ?
F5_3 C5_3 F4_3 105.2(5) . . ?
F6_3 C5_3 C4_3 113.7(5) . . ?
F6_3 C5_3 F5_3 108.7(5) . . ?
F6_3 C5_3 F4_3 106.0(5) . . ?
F4_3 C5_3 C4_3 112.0(4) . . ?
C2_4 O1_4 Tb1 137.9(11) . . ?
F2_4 C1_4 F1_4 101.4(10) . . ?
F2_4 C1_4 F3_4 105.7(10) . . ?
F2_4 C1_4 C2_4 119.0(10) . . ?
F1_4 C1_4 C2_4 113.3(9) . . ?
F3_4 C1_4 F1_4 105.1(11) . . ?
F3_4 C1_4 C2_4 111.1(10) . . ?
O1_4 C2_4 C1_4 115.9(10) . . ?
O1_4 C2_4 C3_4 126.8(11) . . ?
C3_4 C2_4 C1_4 117.3(9) . . ?
C2_4 C3_4 H3_4 119.8 . . ?
C2_4 C3_4 C4_4 120.4(11) . . ?
C4_4 C3_4 H3_4 119.8 . . ?
C3_4 C4_4 C5_4 119.0(9) . . ?
O2_4 C4_4 C3_4 128.9(12) . . ?
O2_4 C4_4 C5_4 112.1(10) . . ?
C4_4 O2_4 Tb1 132.8(10) . . ?
F5_4 C5_4 C4_4 110.1(8) . . ?
F5_4 C5_4 F4_4 109.2(11) . . ?
F6_4 C5_4 C4_4 111.6(10) . . ?
F6_4 C5_4 F5_4 105.2(10) . . ?
F6_4 C5_4 F4_4 107.5(10) . . ?
F4_4 C5_4 C4_4 113.0(9) . . ?
C2_5 O1_5 Tb1 137.1(6) . . ?
F2_5 C1_5 F1_5 108.7(6) . . ?
F2_5 C1_5 F3_5 106.6(6) . . ?
F2_5 C1_5 C2_5 114.2(6) . . ?
F1_5 C1_5 C2_5 109.2(6) . . ?
F3_5 C1_5 F1_5 105.6(6) . . ?
F3_5 C1_5 C2_5 112.2(6) . . ?
O1_5 C2_5 C1_5 113.3(6) . . ?
O1_5 C2_5 C3_5 127.6(7) . . ?
C3_5 C2_5 C1_5 119.1(6) . . ?
C2_5 C3_5 H3_5 119.6 . . ?
C2_5 C3_5 C4_5 120.7(7) . . ?
C4_5 C3_5 H3_5 119.6 . . ?
C3_5 C4_5 C5_5 116.1(6) . . ?
O2_5 C4_5 C3_5 128.9(8) . . ?
O2_5 C4_5 C5_5 115.0(7) . . ?
C4_5 O2_5 Tb1 135.0(6) . . ?
F5_5 C5_5 C4_5 111.3(6) . . ?
F5_5 C5_5 F6_5 110.1(7) . . ?
F5_5 C5_5 F4_5 109.2(7) . . ?
F6_5 C5_5 C4_5 111.9(6) . . ?
F4_5 C5_5 C4_5 108.6(6) . . ?
F4_5 C5_5 F6_5 105.4(7) . . ?
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 O1 2.333(3) . ?
Tb1 O2 2.328(3) 2_646 ?
Tb1 O1_1 2.382(3) . ?
Tb1 O2_1 2.399(3) . ?
Tb1 O1_2 2.294(17) . ?
Tb1 O2_2 2.247(17) . ?
Tb1 O1_3 2.375(5) . ?
Tb1 O2_3 2.417(5) . ?
Tb1 O1_4 2.263(13) . ?
Tb1 O2_4 2.352(12) . ?
Tb1 O1_5 2.381(7) . ?
Tb1 O2_5 2.416(7) . ?
P1 O1 1.494(3) . ?
P1 C1A 1.791(5) . ?
P1 C1B 1.792(5) . ?
P1 C1C 1.820(4) . ?
P2 O2 1.499(3) . ?
P2 C4C 1.822(4) . ?
P2 C1D 1.793(5) . ?
P2 C1E 1.790(5) . ?
O2 Tb1 2.328(3) 2_656 ?
N1 N2 1.337(5) . ?
N1 C1C 1.340(5) . ?
N2 C4C 1.340(6) . ?
C1A C2A 1.385(8) . ?
C1A C6A 1.376(7) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.406(9) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.372(12) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.351(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.370(9) . ?
C6A H6A 0.9500 . ?
C1B C2B 1.389(7) . ?
C1B C6B 1.396(7) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.400(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.368(9) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.374(9) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.383(8) . ?
C6B H6B 0.9500 . ?
C1C C2C 1.389(6) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.371(6) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.381(6) . ?
C1D C2D 1.388(7) . ?
C1D C6D 1.382(7) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.371(9) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.378(9) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.387(9) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.380(8) . ?
C6D H6D 0.9500 . ?
C1E C2E 1.396(7) . ?
C1E C6E 1.392(8) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.389(9) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.360(11) . ?
C4E H4E 0.9500 . ?
C4E C5E 1.358(11) . ?
C5E H5E 0.9500 . ?
C5E C6E 1.402(8) . ?
C6E H6E 0.9500 . ?
O1_1 C2_1 1.255(5) . ?
F2_1 C1_1 1.326(5) . ?
C1_1 F1_1 1.318(5) . ?
C1_1 F3_1 1.327(5) . ?
C1_1 C2_1 1.532(6) . ?
C2_1 C3_1 1.382(5) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.382(5) . ?
C4_1 O2_1 1.254(5) . ?
C4_1 C5_1 1.517(7) . ?
C5_1 F5_1 1.334(5) . ?
C5_1 F6_1 1.322(5) . ?
C5_1 F4_1 1.318(5) . ?
O1_2 C2_2 1.260(8) . ?
F2_2 C1_2 1.328(7) . ?
C1_2 F1_2 1.328(7) . ?
C1_2 F3_2 1.324(7) . ?
C1_2 C2_2 1.546(18) . ?
C2_2 C3_2 1.379(8) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.373(8) . ?
C4_2 O2_2 1.252(8) . ?
C4_2 C5_2 1.61(2) . ?
C5_2 F5_2 1.318(7) . ?
C5_2 F6_2 1.316(7) . ?
C5_2 F4_2 1.319(7) . ?
O1_3 C2_3 1.265(6) . ?
F2_3 C1_3 1.305(6) . ?
C1_3 F1_3 1.327(6) . ?
C1_3 F3_3 1.326(6) . ?
C1_3 C2_3 1.514(10) . ?
C2_3 C3_3 1.378(7) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.379(6) . ?
C4_3 O2_3 1.253(5) . ?
C4_3 C5_3 1.540(9) . ?
C5_3 F5_3 1.329(5) . ?
C5_3 F6_3 1.325(5) . ?
C5_3 F4_3 1.340(6) . ?
O1_4 C2_4 1.252(7) . ?
F2_4 C1_4 1.317(7) . ?
C1_4 F1_4 1.327(7) . ?
C1_4 F3_4 1.326(7) . ?
C1_4 C2_4 1.497(15) . ?
C2_4 C3_4 1.370(8) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.378(8) . ?
C4_4 O2_4 1.259(7) . ?
C4_4 C5_4 1.540(16) . ?
C5_4 F5_4 1.326(7) . ?
C5_4 F6_4 1.323(7) . ?
C5_4 F4_4 1.326(7) . ?
O1_5 C2_5 1.261(6) . ?
F2_5 C1_5 1.321(6) . ?
C1_5 F1_5 1.330(6) . ?
C1_5 F3_5 1.326(6) . ?
C1_5 C2_5 1.536(10) . ?
C2_5 C3_5 1.372(7) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.379(7) . ?
C4_5 O2_5 1.252(6) . ?
C4_5 C5_5 1.547(11) . ?
C5_5 F5_5 1.322(6) . ?
C5_5 F6_5 1.331(6) . ?
C5_5 F4_5 1.328(6) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 O1_1 C2_1 C1_1 -172.8(3) . . . . ?
Tb1 O1_1 C2_1 C3_1 6.7(9) . . . . ?
Tb1 O1_2 C2_2 C1_2 -173.8(15) . . . . ?
Tb1 O1_2 C2_2 C3_2 10(4) . . . . ?
Tb1 O1_3 C2_3 C1_3 179.7(5) . . . . ?
Tb1 O1_3 C2_3 C3_3 0.8(13) . . . . ?
Tb1 O1_4 C2_4 C1_4 171.0(12) . . . . ?
Tb1 O1_4 C2_4 C3_4 -8(3) . . . . ?
Tb1 O1_5 C2_5 C1_5 -177.4(6) . . . . ?
Tb1 O1_5 C2_5 C3_5 -0.7(16) . . . . ?
P1 C1A C2A C3A -176.6(6) . . . . ?
P1 C1A C6A C5A 179.5(5) . . . . ?
P1 C1B C2B C3B 177.9(4) . . . . ?
P1 C1B C6B C5B -178.0(5) . . . . ?
P1 C1C C2C C3C 173.6(3) . . . . ?
P2 C1D C2D C3D 179.3(5) . . . . ?
P2 C1D C6D C5D 178.6(5) . . . . ?
P2 C1E C2E C3E -176.0(4) . . . . ?
P2 C1E C6E C5E 176.3(4) . . . . ?
O1 P1 C1A C2A 112.8(5) . . . . ?
O1 P1 C1A C6A -61.3(5) . . . . ?
O1 P1 C1B C2B 2.3(5) . . . . ?
O1 P1 C1B C6B -179.2(4) . . . . ?
O1 P1 C1C N1 175.1(3) . . . . ?
O1 P1 C1C C2C -2.5(4) . . . . ?
O2 P2 C4C N2 176.3(3) . . . . ?
O2 P2 C4C C3C -4.1(4) . . . . ?
O2 P2 C1D C2D 175.4(4) . . . . ?
O2 P2 C1D C6D -4.0(5) . . . . ?
O2 P2 C1E C2E 121.7(4) . . . . ?
O2 P2 C1E C6E -54.3(4) . . . . ?
N1 N2 C4C P2 175.0(3) . . . . ?
N1 N2 C4C C3C -4.6(7) . . . . ?
N1 C1C C2C C3C -3.6(7) . . . . ?
N2 N1 C1C P1 -175.2(3) . . . . ?
N2 N1 C1C C2C 2.2(7) . . . . ?
C1A P1 O1 Tb1 -6.6(5) . . . . ?
C1A P1 C1B C2B -121.9(4) . . . . ?
C1A P1 C1B C6B 56.7(5) . . . . ?
C1A P1 C1C N1 -61.0(4) . . . . ?
C1A P1 C1C C2C 121.5(4) . . . . ?
C1A C2A C3A C4A -2.3(12) . . . . ?
C2A C1A C6A C5A 5.0(9) . . . . ?
C2A C3A C4A C5A 5.1(12) . . . . ?
C3A C4A C5A C6A -2.7(12) . . . . ?
C4A C5A C6A C1A -2.4(10) . . . . ?
C6A C1A C2A C3A -2.6(10) . . . . ?
C1B P1 O1 Tb1 -127.3(4) . . . . ?
C1B P1 C1A C2A -124.5(6) . . . . ?
C1B P1 C1A C6A 61.4(5) . . . . ?
C1B P1 C1C N1 54.6(4) . . . . ?
C1B P1 C1C C2C -122.9(4) . . . . ?
C1B C2B C3B C4B 0.5(9) . . . . ?
C2B C1B C6B C5B 0.6(9) . . . . ?
C2B C3B C4B C5B -0.3(10) . . . . ?
C3B C4B C5B C6B 0.2(11) . . . . ?
C4B C5B C6B C1B -0.3(10) . . . . ?
C6B C1B C2B C3B -0.7(8) . . . . ?
C1C P1 O1 Tb1 114.5(4) . . . . ?
C1C P1 C1A C2A -9.0(6) . . . . ?
C1C P1 C1A C6A 176.8(4) . . . . ?
C1C P1 C1B C2B 122.0(4) . . . . ?
C1C P1 C1B C6B -59.5(5) . . . . ?
C1C N1 N2 C4C 1.9(7) . . . . ?
C1C C2C C3C C4C 1.0(6) . . . . ?
C2C C3C C4C P2 -176.6(3) . . . . ?
C2C C3C C4C N2 3.0(7) . . . . ?
C4C P2 O2 Tb1 -130.6(4) . . . 2_656 ?
C4C P2 C1D C2D 57.2(5) . . . . ?
C4C P2 C1D C6D -122.2(4) . . . . ?
C4C P2 C1E C2E -119.5(4) . . . . ?
C4C P2 C1E C6E 64.6(4) . . . . ?
C1D P2 O2 Tb1 112.2(4) . . . 2_656 ?
C1D P2 C4C N2 -63.3(4) . . . . ?
C1D P2 C4C C3C 116.4(4) . . . . ?
C1D P2 C1E C2E -4.3(5) . . . . ?
C1D P2 C1E C6E 179.7(4) . . . . ?
C1D C2D C3D C4D 1.7(11) . . . . ?
C2D C1D C6D C5D -0.8(8) . . . . ?
C2D C3D C4D C5D 0.0(12) . . . . ?
C3D C4D C5D C6D -2.1(11) . . . . ?
C4D C5D C6D C1D 2.5(10) . . . . ?
C6D C1D C2D C3D -1.3(9) . . . . ?
C1E P2 O2 Tb1 -13.0(5) . . . 2_656 ?
C1E P2 C4C N2 54.2(4) . . . . ?
C1E P2 C4C C3C -126.2(4) . . . . ?
C1E P2 C1D C2D -57.6(5) . . . . ?
C1E P2 C1D C6D 122.9(4) . . . . ?
C1E C2E C3E C4E 0.4(9) . . . . ?
C2E C1E C6E C5E 0.2(8) . . . . ?
C2E C3E C4E C5E -0.9(10) . . . . ?
C3E C4E C5E C6E 1.0(9) . . . . ?
C4E C5E C6E C1E -0.6(8) . . . . ?
C6E C1E C2E C3E -0.1(8) . . . . ?
O1_1 C2_1 C3_1 C4_1 2.1(10) . . . . ?
F2_1 C1_1 C2_1 O1_1 74.0(6) . . . . ?
F2_1 C1_1 C2_1 C3_1 -105.6(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -178.5(5) . . . . ?
F1_1 C1_1 C2_1 O1_1 -46.8(6) . . . . ?
F1_1 C1_1 C2_1 C3_1 133.7(5) . . . . ?
F3_1 C1_1 C2_1 O1_1 -166.5(5) . . . . ?
F3_1 C1_1 C2_1 C3_1 13.9(7) . . . . ?
C2_1 C3_1 C4_1 O2_1 -0.5(9) . . . . ?
C2_1 C3_1 C4_1 C5_1 179.8(5) . . . . ?
C3_1 C4_1 O2_1 Tb1 -9.7(8) . . . . ?
C3_1 C4_1 C5_1 F5_1 106.3(5) . . . . ?
C3_1 C4_1 C5_1 F6_1 -12.1(6) . . . . ?
C3_1 C4_1 C5_1 F4_1 -135.4(5) . . . . ?
O2_1 C4_1 C5_1 F5_1 -73.4(5) . . . . ?
O2_1 C4_1 C5_1 F6_1 168.1(5) . . . . ?
O2_1 C4_1 C5_1 F4_1 44.9(6) . . . . ?
C5_1 C4_1 O2_1 Tb1 170.0(3) . . . . ?
O1_2 C2_2 C3_2 C4_2 -9(4) . . . . ?
F2_2 C1_2 C2_2 O1_2 176.3(18) . . . . ?
F2_2 C1_2 C2_2 C3_2 -8(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 175.8(15) . . . . ?
F1_2 C1_2 C2_2 O1_2 -66(2) . . . . ?
F1_2 C1_2 C2_2 C3_2 110(2) . . . . ?
F3_2 C1_2 C2_2 O1_2 57(2) . . . . ?
F3_2 C1_2 C2_2 C3_2 -127(2) . . . . ?
C2_2 C3_2 C4_2 O2_2 5(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -177.5(15) . . . . ?
C3_2 C4_2 O2_2 Tb1 -2(2) . . . . ?
C3_2 C4_2 C5_2 F5_2 20.4(16) . . . . ?
C3_2 C4_2 C5_2 F6_2 -100.8(16) . . . . ?
C3_2 C4_2 C5_2 F4_2 132.3(16) . . . . ?
O2_2 C4_2 C5_2 F5_2 -161.8(13) . . . . ?
O2_2 C4_2 C5_2 F6_2 77.0(12) . . . . ?
O2_2 C4_2 C5_2 F4_2 -49.9(12) . . . . ?
C5_2 C4_2 O2_2 Tb1 180.0(13) . . . . ?
O1_3 C2_3 C3_3 C4_3 -1.4(13) . . . . ?
F2_3 C1_3 C2_3 O1_3 77.8(9) . . . . ?
F2_3 C1_3 C2_3 C3_3 -103.1(9) . . . . ?
C1_3 C2_3 C3_3 C4_3 179.7(7) . . . . ?
F1_3 C1_3 C2_3 O1_3 -42.8(10) . . . . ?
F1_3 C1_3 C2_3 C3_3 136.2(8) . . . . ?
F3_3 C1_3 C2_3 O1_3 -165.4(7) . . . . ?
F3_3 C1_3 C2_3 C3_3 13.6(10) . . . . ?
C2_3 C3_3 C4_3 O2_3 -1.1(11) . . . . ?
C2_3 C3_3 C4_3 C5_3 -179.6(6) . . . . ?
C3_3 C4_3 O2_3 Tb1 4.3(10) . . . . ?
C3_3 C4_3 C5_3 F5_3 103.2(6) . . . . ?
C3_3 C4_3 C5_3 F6_3 -19.6(7) . . . . ?
C3_3 C4_3 C5_3 F4_3 -139.7(6) . . . . ?
O2_3 C4_3 C5_3 F5_3 -75.5(6) . . . . ?
O2_3 C4_3 C5_3 F6_3 161.7(5) . . . . ?
O2_3 C4_3 C5_3 F4_3 41.6(6) . . . . ?
C5_3 C4_3 O2_3 Tb1 -177.2(5) . . . . ?
O1_4 C2_4 C3_4 C4_4 2(3) . . . . ?
F2_4 C1_4 C2_4 O1_4 -170.2(14) . . . . ?
F2_4 C1_4 C2_4 C3_4 9(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 -176.8(13) . . . . ?
F1_4 C1_4 C2_4 O1_4 -51.2(17) . . . . ?
F1_4 C1_4 C2_4 C3_4 127.6(15) . . . . ?
F3_4 C1_4 C2_4 O1_4 66.8(17) . . . . ?
F3_4 C1_4 C2_4 C3_4 -114.4(16) . . . . ?
C2_4 C3_4 C4_4 O2_4 0(2) . . . . ?
C2_4 C3_4 C4_4 C5_4 -179.3(13) . . . . ?
C3_4 C4_4 O2_4 Tb1 3.8(18) . . . . ?
C3_4 C4_4 C5_4 F5_4 87.3(13) . . . . ?
C3_4 C4_4 C5_4 F6_4 -29.1(13) . . . . ?
C3_4 C4_4 C5_4 F4_4 -150.4(13) . . . . ?
O2_4 C4_4 C5_4 F5_4 -91.9(10) . . . . ?
O2_4 C4_4 C5_4 F6_4 151.7(11) . . . . ?
O2_4 C4_4 C5_4 F4_4 30.4(10) . . . . ?
C5_4 C4_4 O2_4 Tb1 -177.1(9) . . . . ?
O1_5 C2_5 C3_5 C4_5 4.7(16) . . . . ?
F2_5 C1_5 C2_5 O1_5 162.1(7) . . . . ?
F2_5 C1_5 C2_5 C3_5 -14.9(11) . . . . ?
C1_5 C2_5 C3_5 C4_5 -178.8(8) . . . . ?
F1_5 C1_5 C2_5 O1_5 -76.1(9) . . . . ?
F1_5 C1_5 C2_5 C3_5 106.9(9) . . . . ?
F3_5 C1_5 C2_5 O1_5 40.7(9) . . . . ?
F3_5 C1_5 C2_5 C3_5 -136.3(8) . . . . ?
C2_5 C3_5 C4_5 O2_5 -2.6(14) . . . . ?
C2_5 C3_5 C4_5 C5_5 177.2(8) . . . . ?
C3_5 C4_5 O2_5 Tb1 -3.4(12) . . . . ?
C3_5 C4_5 C5_5 F5_5 160.8(8) . . . . ?
C3_5 C4_5 C5_5 F6_5 37.1(9) . . . . ?
C3_5 C4_5 C5_5 F4_5 -78.8(8) . . . . ?
O2_5 C4_5 C5_5 F5_5 -19.3(8) . . . . ?
O2_5 C4_5 C5_5 F6_5 -143.0(8) . . . . ?
O2_5 C4_5 C5_5 F4_5 101.0(7) . . . . ?
C5_5 C4_5 O2_5 Tb1 176.8(6) . . . . ?
