#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:41:37 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/24/7062456.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_7062456
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_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-04-21 deposited with the CCDC.	2023-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.604(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9540(3)
_cell_length_b                   21.2348(4)
_cell_length_c                   16.3514(3)
_cell_measurement_reflns_used    9441
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.33
_cell_volume                     4746.06(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20957
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_min         1.999
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         10221
_refine_ls_number_restraints     261
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0601P)²+2.3946P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8398
_reflns_number_total             10221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj01119d3.cif
_cod_data_source_block           Tb463
_cod_depositor_comments
'Adding full bibliography for 7062455--7062458.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062456
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.850
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 0.20221(2) 0.25519(2) 0.46133(2) 0.02276(7) Uani 1 1 d . . . . .
O1 O 0.24652(17) 0.33045(12) 0.56214(14) 0.0273(5) Uani 1 1 d . . . . .
P1 P 0.29342(7) 0.35519(4) 0.64642(6) 0.0252(2) Uani 1 1 d . . . . .
O2 O 0.54787(17) 0.21458(12) 0.97674(14) 0.0273(5) Uani 1 1 d . . . . .
P2 P 0.44051(7) 0.21081(5) 0.93961(6) 0.02497(19) Uani 1 1 d . . . . .
C1A C 0.3821(3) 0.41446(18) 0.6375(2) 0.0307(8) Uani 1 1 d . . . . .
C2A C 0.3800(3) 0.4755(2) 0.6670(3) 0.0441(10) Uani 1 1 d . . . . .
H2A H 0.329743 0.488182 0.694938 0.053 Uiso 1 1 calc R U . . .
C3A C 0.4513(4) 0.5179(2) 0.6556(3) 0.0575(13) Uani 1 1 d . . . . .
H3A H 0.450619 0.559533 0.676649 0.069 Uiso 1 1 calc R U . . .
C4A C 0.5232(4) 0.5001(2) 0.6141(3) 0.0521(12) Uani 1 1 d . . . . .
H4A H 0.572007 0.529519 0.606870 0.063 Uiso 1 1 calc R U . . .
C5A C 0.5252(3) 0.4402(2) 0.5829(3) 0.0503(12) Uani 1 1 d . . . . .
H5A H 0.574671 0.428524 0.553508 0.060 Uiso 1 1 calc R U . . .
C6A C 0.4549(3) 0.3967(2) 0.5946(3) 0.0403(10) Uani 1 1 d . . . . .
H6A H 0.456170 0.355149 0.573451 0.048 Uiso 1 1 calc R U . . .
C1B C 0.2037(3) 0.38127(17) 0.7030(2) 0.0299(8) Uani 1 1 d . . . . .
C2B C 0.2260(3) 0.4130(2) 0.7795(2) 0.0398(10) Uani 1 1 d . . . . .
H2B H 0.291822 0.423881 0.803098 0.048 Uiso 1 1 calc R U . . .
C3B C 0.1517(4) 0.4284(2) 0.8207(3) 0.0531(13) Uani 1 1 d . . . . .
H3B H 0.166687 0.450103 0.872505 0.064 Uiso 1 1 calc R U . . .
C4B C 0.0558(4) 0.4125(3) 0.7870(3) 0.0592(14) Uani 1 1 d . . . . .
H4B H 0.005309 0.423376 0.815636 0.071 Uiso 1 1 calc R U . . .
C5B C 0.0333(4) 0.3812(3) 0.7126(3) 0.0559(13) Uani 1 1 d . . . . .
H5B H -0.032686 0.370404 0.689557 0.067 Uiso 1 1 calc R U . . .
C6B C 0.1071(3) 0.3651(2) 0.6707(3) 0.0394(9) Uani 1 1 d . . . . .
H6B H 0.091327 0.342755 0.619365 0.047 Uiso 1 1 calc R U . . .
C1C C 0.3642(3) 0.29242(17) 0.7083(2) 0.0273(8) Uani 1 1 d . . . . .
C2C C 0.3648(3) 0.28142(18) 0.7915(2) 0.0287(8) Uani 1 1 d . . . . .
H2C H 0.327700 0.306502 0.821941 0.034 Uiso 1 1 calc R U . . .
C3C C 0.4228(3) 0.23155(18) 0.8289(2) 0.0275(8) Uani 1 1 d . . . . .
N2C N 0.4752(2) 0.19615(16) 0.78563(19) 0.0345(7) Uani 1 1 d . . . . .
C4C C 0.4697(3) 0.2122(2) 0.7064(2) 0.0371(9) Uani 1 1 d . . . . .
H4C H 0.508622 0.188220 0.676396 0.045 Uiso 1 1 calc R U . . .
N1C N 0.4161(3) 0.25801(15) 0.6639(2) 0.0345(8) Uani 1 1 d . . . . .
C1D C 0.3695(3) 0.26591(18) 0.9858(2) 0.0293(8) Uani 1 1 d . . . . .
C2D C 0.4193(3) 0.3087(2) 1.0434(2) 0.0368(9) Uani 1 1 d . . . . .
H2D H 0.488581 0.306749 1.059694 0.044 Uiso 1 1 calc R U . . .
C3D C 0.3670(4) 0.3542(2) 1.0768(3) 0.0504(12) Uani 1 1 d . . . . .
H3D H 0.400668 0.383579 1.116197 0.060 Uiso 1 1 calc R U . . .
C4D C 0.2661(4) 0.3571(2) 1.0532(3) 0.0524(12) Uani 1 1 d . . . . .
H4D H 0.230699 0.388450 1.076218 0.063 Uiso 1 1 calc R U . . .
C5D C 0.2167(3) 0.3142(2) 0.9958(3) 0.0461(11) Uani 1 1 d . . . . .
H5D H 0.147469 0.316265 0.979706 0.055 Uiso 1 1 calc R U . . .
C6D C 0.2674(3) 0.2685(2) 0.9618(3) 0.0380(9) Uani 1 1 d . . . . .
H6D H 0.233379 0.239178 0.922592 0.046 Uiso 1 1 calc R U . . .
C1E C 0.3953(3) 0.13261(18) 0.9466(2) 0.0280(8) Uani 1 1 d . . . . .
C2E C 0.3272(3) 0.1174(2) 0.9947(3) 0.0418(10) Uani 1 1 d . . . . .
H2E H 0.297791 0.149713 1.021462 0.050 Uiso 1 1 calc R U . . .
C3E C 0.3019(3) 0.0545(2) 1.0035(3) 0.0507(12) Uani 1 1 d . . . . .
H3E H 0.254799 0.044132 1.035943 0.061 Uiso 1 1 calc R U . . .
C4E C 0.3446(3) 0.0075(2) 0.9657(3) 0.0455(11) Uani 1 1 d . . . . .
H4E H 0.327459 -0.035217 0.972514 0.055 Uiso 1 1 calc R U . . .
C5E C 0.4125(3) 0.0222(2) 0.9179(3) 0.0460(11) Uani 1 1 d . . . . .
H5E H 0.441366 -0.010486 0.891292 0.055 Uiso 1 1 calc R U . . .
C6E C 0.4389(3) 0.0845(2) 0.9084(3) 0.0400(10) Uani 1 1 d . . . . .
H6E H 0.486405 0.094422 0.876068 0.048 Uiso 1 1 calc R U . . .
C2_1 C 0.3326(3) 0.12294(19) 0.5232(3) 0.0351(9) Uani 1 1 d . . . . .
O2_1 O 0.19573(18) 0.20193(12) 0.58973(15) 0.0305(6) Uani 1 1 d . . . . .
C4_1 C 0.2318(3) 0.15126(19) 0.6223(2) 0.0335(9) Uani 1 1 d . . . . .
C5_1 C 0.1936(3) 0.1323(2) 0.7005(2) 0.0344(9) Uani 1 1 d . . . . .
C3_1 C 0.2986(3) 0.1109(2) 0.5971(3) 0.0391(9) Uani 1 1 d . . . . .
H3_1 H 0.321464 0.075017 0.629870 0.047 Uiso 1 1 calc R U . . .
F6_1 F 0.1945(2) 0.18084(14) 0.75254(15) 0.0583(7) Uani 1 1 d . . . . .
F5_1 F 0.10234(19) 0.11297(15) 0.68082(17) 0.0607(8) Uani 1 1 d . . . . .
F4_1 F 0.2455(2) 0.08759(17) 0.74512(19) 0.0762(10) Uani 1 1 d . . . . .
O1_1 O 0.30894(19) 0.16709(12) 0.47403(16) 0.0328(6) Uani 1 1 d . . . . .
C1_1 C 0.4070(3) 0.0770(2) 0.4993(3) 0.0541(11) Uani 1 1 d D U . . .
F1_1 F 0.4827(6) 0.1048(5) 0.4784(5) 0.072(2) Uani 0.5 1 d D U P A 1
F2_1 F 0.3649(7) 0.0420(4) 0.4359(5) 0.088(2) Uani 0.5 1 d D U P A 1
F3_1 F 0.4468(7) 0.0394(4) 0.5624(5) 0.068(2) Uani 0.5 1 d D U P A 1
F1'_1 F 0.4953(5) 0.1031(6) 0.5164(5) 0.078(2) Uani 0.5 1 d D U P A 2
F2'_1 F 0.3887(7) 0.0647(4) 0.4182(4) 0.070(2) Uani 0.5 1 d D U P A 2
F3'_1 F 0.4129(7) 0.0221(3) 0.5372(6) 0.074(2) Uani 0.5 1 d D U P A 2
O1_2 O 0.19515(19) 0.22730(13) 0.32022(16) 0.0313(6) Uani 1 1 d . . . . .
O2_2 O 0.0990(2) 0.16394(12) 0.42653(16) 0.0346(6) Uani 1 1 d . . . . .
C1_2 C 0.2245(4) 0.1762(3) 0.2007(3) 0.0510(12) Uani 1 1 d . . . . .
F1_2 F 0.3067(2) 0.20779(17) 0.20748(19) 0.0749(10) Uani 1 1 d . . . . .
F2_2 F 0.1609(2) 0.20226(19) 0.13920(17) 0.0789(10) Uani 1 1 d . . . . .
F3_2 F 0.2421(3) 0.11809(17) 0.1749(2) 0.0868(11) Uani 1 1 d . . . . .
C2_2 C 0.1863(3) 0.1759(2) 0.2830(2) 0.0358(9) Uani 1 1 d . . . . .
C3_2 C 0.1434(3) 0.1203(2) 0.3053(3) 0.0412(10) Uani 1 1 d . . . . .
H3_2 H 0.142161 0.083458 0.272233 0.049 Uiso 1 1 calc R U . . .
C4_2 C 0.1025(3) 0.11983(19) 0.3764(3) 0.0355(9) Uani 1 1 d . . . . .
C5_2 C 0.0531(3) 0.0590(2) 0.3985(2) 0.0484(10) Uani 1 1 d D U . . .
F4_2 F 0.0745(7) 0.0483(5) 0.4805(4) 0.063(2) Uani 0.5 1 d D U P B 1
F5_2 F -0.0439(4) 0.0637(7) 0.3778(6) 0.064(2) Uani 0.5 1 d D U P B 1
F6_2 F 0.0806(7) 0.0090(4) 0.3594(7) 0.065(2) Uani 0.5 1 d D U P B 1
F4'_2 F 0.1049(8) 0.0355(5) 0.4695(5) 0.068(3) Uani 0.5 1 d D U P B 2
F5'_2 F -0.0382(5) 0.0709(6) 0.4077(6) 0.062(2) Uani 0.5 1 d D U P B 2
F6'_2 F 0.0464(7) 0.0136(5) 0.3414(6) 0.063(2) Uani 0.5 1 d D U P B 2
O1_3 O 0.18241(17) 0.35238(12) 0.38178(15) 0.0281(5) Uani 1 1 d . . . . .
O2_3 O 0.35606(18) 0.28472(13) 0.43419(16) 0.0320(6) Uani 1 1 d . . . . .
C1_3 C 0.1807(3) 0.42981(18) 0.2785(2) 0.0405(9) Uani 1 1 d D U . . .
F1_3 F 0.1555(6) 0.4731(4) 0.3279(5) 0.064(2) Uani 0.5 1 d D U P C 1
F2_3 F 0.1016(5) 0.4125(5) 0.2249(5) 0.067(2) Uani 0.5 1 d D U P C 1
F3_3 F 0.2379(8) 0.4570(5) 0.2322(5) 0.058(2) Uani 0.5 1 d D U P C 1
F1'_3 F 0.1137(5) 0.4602(4) 0.3102(5) 0.0586(18) Uani 0.5 1 d D U P C 2
F2'_3 F 0.1325(6) 0.4066(6) 0.2060(5) 0.060(2) Uani 0.5 1 d D U P C 2
F3'_3 F 0.2437(7) 0.4719(4) 0.2600(6) 0.063(2) Uani 0.5 1 d D U P C 2
C2_3 C 0.2311(3) 0.37499(18) 0.3327(2) 0.0342(9) Uani 1 1 d . . . . .
C3_3 C 0.3242(3) 0.3572(2) 0.3216(3) 0.0372(9) Uani 1 1 d . . . . .
H3_3 H 0.350326 0.375446 0.277808 0.045 Uiso 1 1 calc R U . . .
C4_3 C 0.3784(3) 0.31329(19) 0.3738(3) 0.0344(9) Uani 1 1 d . . . . .
C5_3 C 0.4820(3) 0.2980(2) 0.3610(3) 0.0503(12) Uani 1 1 d . . . . .
F6_3 F 0.54933(19) 0.32318(17) 0.4212(2) 0.0795(10) Uani 1 1 d . . . . .
F5_3 F 0.4988(2) 0.31898(19) 0.2887(2) 0.0874(11) Uani 1 1 d . . . . .
F4_3 F 0.4977(2) 0.23605(14) 0.3624(2) 0.0701(10) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_
_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 O2 81.39(9) . 4_565 ?
O1 Tb1 O2_1 75.62(9) . . ?
O1 Tb1 O1_1 114.40(9) . . ?
O1 Tb1 O1_2 146.03(9) . . ?
O1 Tb1 O2_2 142.38(9) . . ?
O1 Tb1 O1_3 77.14(8) . . ?
O1 Tb1 O2_3 79.98(9) . . ?
O2 Tb1 O2_1 80.54(8) 4_565 . ?
O2 Tb1 O1_1 142.36(9) 4_565 . ?
O2 Tb1 O1_2 108.62(9) 4_565 . ?
O2 Tb1 O2_2 73.95(9) 4_565 . ?
O2 Tb1 O1_3 79.27(8) 4_565 . ?
O2 Tb1 O2_3 148.15(9) 4_565 . ?
O2_1 Tb1 O2_2 72.69(9) . . ?
O2_1 Tb1 O1_3 148.10(8) . . ?
O1_1 Tb1 O2_1 71.69(9) . . ?
O1_1 Tb1 O2_2 73.86(9) . . ?
O1_1 Tb1 O1_3 135.99(9) . . ?
O1_2 Tb1 O2_1 137.16(9) . . ?
O1_2 Tb1 O1_1 77.90(9) . . ?
O1_2 Tb1 O2_2 70.31(9) . . ?
O1_2 Tb1 O1_3 73.26(9) . . ?
O2_2 Tb1 O1_3 123.96(8) . . ?
O2_3 Tb1 O2_1 118.97(9) . . ?
O2_3 Tb1 O1_1 69.38(9) . . ?
O2_3 Tb1 O1_2 75.19(9) . . ?
O2_3 Tb1 O2_2 133.67(9) . . ?
O2_3 Tb1 O1_3 71.54(8) . . ?
P1 O1 Tb1 155.85(15) . . ?
O1 P1 C1A 110.66(16) . . ?
O1 P1 C1B 111.28(16) . . ?
O1 P1 C1C 109.85(15) . . ?
C1A P1 C1C 104.53(16) . . ?
C1B P1 C1A 113.07(19) . . ?
C1B P1 C1C 107.14(17) . . ?
P2 O2 Tb1 147.94(15) . 4_666 ?
O2 P2 C3C 108.20(16) . . ?
O2 P2 C1D 112.68(16) . . ?
O2 P2 C1E 111.11(15) . . ?
C1D P2 C3C 106.44(17) . . ?
C1E P2 C3C 107.89(17) . . ?
C1E P2 C1D 110.28(18) . . ?
C2A C1A P1 124.4(3) . . ?
C2A C1A C6A 119.7(4) . . ?
C6A C1A P1 115.8(3) . . ?
C1A C2A H2A 120.1 . . ?
C3A C2A C1A 119.7(4) . . ?
C3A C2A H2A 120.1 . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A C2A 120.3(5) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A H4A 119.6 . . ?
C3A C4A C5A 120.8(4) . . ?
C5A C4A H4A 119.6 . . ?
C4A C5A H5A 120.1 . . ?
C4A C5A C6A 119.8(5) . . ?
C6A C5A H5A 120.1 . . ?
C1A C6A H6A 120.2 . . ?
C5A C6A C1A 119.7(4) . . ?
C5A C6A H6A 120.2 . . ?
C2B C1B P1 123.9(3) . . ?
C6B C1B P1 117.0(3) . . ?
C6B C1B C2B 119.0(4) . . ?
C1B C2B H2B 120.2 . . ?
C3B C2B C1B 119.6(4) . . ?
C3B C2B H2B 120.2 . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B C2B 120.5(4) . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B C3B 120.3(4) . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B H5B 120.1 . . ?
C4B C5B C6B 119.9(5) . . ?
C6B C5B H5B 120.1 . . ?
C1B C6B C5B 120.7(4) . . ?
C1B C6B H6B 119.7 . . ?
C5B C6B H6B 119.7 . . ?
C2C C1C P1 124.2(3) . . ?
N1C C1C P1 112.7(3) . . ?
N1C C1C C2C 123.0(3) . . ?
C1C C2C H2C 121.7 . . ?
C1C C2C C3C 116.6(3) . . ?
C3C C2C H2C 121.7 . . ?
C2C C3C P2 124.4(3) . . ?
N2C C3C P2 113.9(3) . . ?
N2C C3C C2C 121.5(3) . . ?
C4C N2C C3C 116.0(3) . . ?
N2C C4C H4C 116.1 . . ?
N2C C4C N1C 127.7(4) . . ?
N1C C4C H4C 116.1 . . ?
C4C N1C C1C 115.0(3) . . ?
C2D C1D P2 117.8(3) . . ?
C2D C1D C6D 120.4(4) . . ?
C6D C1D P2 121.6(3) . . ?
C1D C2D H2D 120.3 . . ?
C3D C2D C1D 119.4(4) . . ?
C3D C2D H2D 120.3 . . ?
C2D C3D H3D 119.8 . . ?
C4D C3D C2D 120.5(4) . . ?
C4D C3D H3D 119.8 . . ?
C3D C4D H4D 120.1 . . ?
C3D C4D C5D 119.9(4) . . ?
C5D C4D H4D 120.1 . . ?
C4D C5D H5D 119.7 . . ?
C6D C5D C4D 120.6(4) . . ?
C6D C5D H5D 119.7 . . ?
C1D C6D H6D 120.3 . . ?
C5D C6D C1D 119.3(4) . . ?
C5D C6D H6D 120.3 . . ?
C2E C1E P2 122.9(3) . . ?
C2E C1E C6E 119.5(4) . . ?
C6E C1E P2 117.3(3) . . ?
C1E C2E H2E 120.1 . . ?
C1E C2E C3E 119.8(4) . . ?
C3E C2E H2E 120.1 . . ?
C2E C3E H3E 119.7 . . ?
C4E C3E C2E 120.6(4) . . ?
C4E C3E H3E 119.7 . . ?
C3E C4E H4E 120.0 . . ?
C3E C4E C5E 120.1(4) . . ?
C5E C4E H4E 120.0 . . ?
C4E C5E H5E 119.8 . . ?
C4E C5E C6E 120.4(4) . . ?
C6E C5E H5E 119.8 . . ?
C1E C6E H6E 120.2 . . ?
C5E C6E C1E 119.7(4) . . ?
C5E C6E H6E 120.2 . . ?
C3_1 C2_1 C1_1 117.8(3) . . ?
O1_1 C2_1 C3_1 127.1(4) . . ?
O1_1 C2_1 C1_1 115.0(3) . . ?
C4_1 O2_1 Tb1 133.6(2) . . ?
O2_1 C4_1 C5_1 113.6(4) . . ?
O2_1 C4_1 C3_1 129.5(4) . . ?
C3_1 C4_1 C5_1 116.9(3) . . ?
F6_1 C5_1 C4_1 111.6(3) . . ?
F5_1 C5_1 C4_1 111.0(3) . . ?
F5_1 C5_1 F6_1 106.3(3) . . ?
F5_1 C5_1 F4_1 107.9(4) . . ?
F4_1 C5_1 C4_1 113.9(3) . . ?
F4_1 C5_1 F6_1 105.7(3) . . ?
C2_1 C3_1 H3_1 119.8 . . ?
C4_1 C3_1 C2_1 120.4(4) . . ?
C4_1 C3_1 H3_1 119.8 . . ?
C2_1 O1_1 Tb1 137.3(3) . . ?
F1_1 C1_1 C2_1 113.6(6) . . ?
F1_1 C1_1 F2_1 107.8(7) . . ?
F1_1 C1_1 F3_1 103.8(7) . . ?
F2_1 C1_1 C2_1 110.1(6) . . ?
F2_1 C1_1 F3_1 108.8(7) . . ?
F3_1 C1_1 C2_1 112.4(5) . . ?
F1'_1 C1_1 C2_1 109.1(6) . . ?
F2'_1 C1_1 C2_1 112.1(5) . . ?
F2'_1 C1_1 F1'_1 106.1(6) . . ?
F3'_1 C1_1 C2_1 115.2(6) . . ?
F3'_1 C1_1 F1'_1 107.7(7) . . ?
F3'_1 C1_1 F2'_1 106.2(7) . . ?
C2_2 O1_2 Tb1 132.7(3) . . ?
C4_2 O2_2 Tb1 130.9(2) . . ?
F1_2 C1_2 F2_2 106.9(4) . . ?
F1_2 C1_2 F3_2 106.5(4) . . ?
F1_2 C1_2 C2_2 112.2(4) . . ?
F2_2 C1_2 F3_2 106.4(4) . . ?
F2_2 C1_2 C2_2 111.6(4) . . ?
F3_2 C1_2 C2_2 112.8(4) . . ?
O1_2 C2_2 C1_2 113.9(4) . . ?
O1_2 C2_2 C3_2 128.0(4) . . ?
C3_2 C2_2 C1_2 118.0(4) . . ?
C2_2 C3_2 H3_2 120.3 . . ?
C4_2 C3_2 C2_2 119.4(4) . . ?
C4_2 C3_2 H3_2 120.3 . . ?
O2_2 C4_2 C3_2 128.0(4) . . ?
O2_2 C4_2 C5_2 113.3(3) . . ?
C3_2 C4_2 C5_2 118.7(4) . . ?
F4_2 C5_2 C4_2 111.0(6) . . ?
F4_2 C5_2 F6_2 108.6(7) . . ?
F5_2 C5_2 C4_2 110.9(7) . . ?
F5_2 C5_2 F4_2 106.2(7) . . ?
F5_2 C5_2 F6_2 108.3(7) . . ?
F6_2 C5_2 C4_2 111.7(7) . . ?
F4'_2 C5_2 C4_2 109.2(6) . . ?
F4'_2 C5_2 F5'_2 109.6(7) . . ?
F5'_2 C5_2 C4_2 110.5(7) . . ?
F6'_2 C5_2 C4_2 114.5(7) . . ?
F6'_2 C5_2 F4'_2 106.7(7) . . ?
F6'_2 C5_2 F5'_2 106.3(7) . . ?
C2_3 O1_3 Tb1 130.9(2) . . ?
C4_3 O2_3 Tb1 131.1(2) . . ?
F1_3 C1_3 F3_3 108.0(6) . . ?
F1_3 C1_3 C2_3 108.7(5) . . ?
F2_3 C1_3 F1_3 108.1(6) . . ?
F2_3 C1_3 F3_3 105.1(7) . . ?
F2_3 C1_3 C2_3 113.4(6) . . ?
F3_3 C1_3 C2_3 113.2(6) . . ?
F1'_3 C1_3 F2'_3 105.0(6) . . ?
F1'_3 C1_3 F3'_3 108.2(7) . . ?
F1'_3 C1_3 C2_3 114.7(5) . . ?
F2'_3 C1_3 C2_3 108.8(6) . . ?
F3'_3 C1_3 F2'_3 106.5(7) . . ?
F3'_3 C1_3 C2_3 113.0(6) . . ?
O1_3 C2_3 C1_3 114.5(3) . . ?
O1_3 C2_3 C3_3 128.3(4) . . ?
C3_3 C2_3 C1_3 117.2(3) . . ?
C2_3 C3_3 H3_3 119.7 . . ?
C4_3 C3_3 C2_3 120.7(4) . . ?
C4_3 C3_3 H3_3 119.7 . . ?
O2_3 C4_3 C3_3 128.4(4) . . ?
O2_3 C4_3 C5_3 113.3(4) . . ?
C3_3 C4_3 C5_3 118.2(4) . . ?
F6_3 C5_3 C4_3 111.0(4) . . ?
F6_3 C5_3 F4_3 107.2(4) . . ?
F5_3 C5_3 C4_3 112.9(4) . . ?
F5_3 C5_3 F6_3 107.3(4) . . ?
F5_3 C5_3 F4_3 106.8(4) . . ?
F4_3 C5_3 C4_3 111.3(4) . . ?
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 2.290(2) . yes
Tb1 O2 2.309(2) 4_565 yes
Tb1 O2_1 2.402(2) . yes
Tb1 O1_1 2.374(3) . yes
Tb1 O1_2 2.365(3) . yes
Tb1 O2_2 2.413(3) . yes
Tb1 O1_3 2.425(2) . yes
Tb1 O2_3 2.363(3) . yes
O1 P1 1.497(2) . ?
P1 C1A 1.792(4) . ?
P1 C1B 1.788(4) . ?
P1 C1C 1.837(4) . ?
O2 P2 1.501(3) . ?
P2 C3C 1.832(4) . ?
P2 C1D 1.795(4) . ?
P2 C1E 1.788(4) . ?
C1A C2A 1.385(6) . ?
C1A C6A 1.397(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.381(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.372(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.372(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.388(6) . ?
C6A H6A 0.9500 . ?
C1B C2B 1.400(5) . ?
C1B C6B 1.388(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.384(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.383(7) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.366(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.390(6) . ?
C6B H6B 0.9500 . ?
C1C C2C 1.379(5) . ?
C1C N1C 1.340(5) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.396(5) . ?
C3C N2C 1.344(5) . ?
N2C C4C 1.326(5) . ?
C4C H4C 0.9500 . ?
C4C N1C 1.334(5) . ?
C1D C2D 1.390(6) . ?
C1D C6D 1.400(6) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.389(6) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.385(6) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.388(7) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.381(6) . ?
C6D H6D 0.9500 . ?
C1E C2E 1.388(5) . ?
C1E C6E 1.399(6) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.397(6) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.371(6) . ?
C4E H4E 0.9500 . ?
C4E C5E 1.380(6) . ?
C5E H5E 0.9500 . ?
C5E C6E 1.392(6) . ?
C6E H6E 0.9500 . ?
C2_1 C3_1 1.407(6) . ?
C2_1 O1_1 1.236(5) . ?
C2_1 C1_1 1.532(6) . ?
O2_1 C4_1 1.260(5) . ?
C4_1 C5_1 1.535(5) . ?
C4_1 C3_1 1.388(6) . ?
C5_1 F6_1 1.335(5) . ?
C5_1 F5_1 1.315(4) . ?
C5_1 F4_1 1.321(5) . ?
C3_1 H3_1 0.9500 . ?
C1_1 F1_1 1.314(6) . ?
C1_1 F2_1 1.314(6) . ?
C1_1 F3_1 1.334(6) . ?
C1_1 F1'_1 1.330(6) . ?
C1_1 F2'_1 1.324(6) . ?
C1_1 F3'_1 1.315(6) . ?
O1_2 C2_2 1.244(5) . ?
O2_2 C4_2 1.252(5) . ?
C1_2 F1_2 1.315(5) . ?
C1_2 F2_2 1.322(6) . ?
C1_2 F3_2 1.343(6) . ?
C1_2 C2_2 1.543(6) . ?
C2_2 C3_2 1.404(6) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.395(6) . ?
C4_2 C5_2 1.541(6) . ?
C5_2 F4_2 1.333(6) . ?
C5_2 F5_2 1.332(6) . ?
C5_2 F6_2 1.334(6) . ?
C5_2 F4'_2 1.334(6) . ?
C5_2 F5'_2 1.337(6) . ?
C5_2 F6'_2 1.333(6) . ?
O1_3 C2_3 1.247(4) . ?
O2_3 C4_3 1.251(5) . ?
C1_3 F1_3 1.316(6) . ?
C1_3 F2_3 1.316(6) . ?
C1_3 F3_3 1.338(6) . ?
C1_3 F1'_3 1.323(6) . ?
C1_3 F2'_3 1.333(6) . ?
C1_3 F3'_3 1.331(6) . ?
C1_3 C2_3 1.545(5) . ?
C2_3 C3_3 1.399(6) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.382(6) . ?
C4_3 C5_3 1.536(6) . ?
C5_3 F6_3 1.329(6) . ?
C5_3 F5_3 1.328(6) . ?
C5_3 F4_3 1.332(5) . ?
