#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/63/4316341.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_4316341
loop_
_publ_author_name
'Louise S. Natrajan'
'Ntai M. Khoabane'
'Benjamin L. Dadds'
'Christopher A. Muryn'
'Robin G. Pritchard'
'Sarah L. Heath'
'Alan M. Kenwright'
'Ilya Kuprov'
'Stephen Faulkner'
_publ_section_title
;
 Probing the Structure, Conformation, and Stereochemical Exchange in a
 Family of Lanthanide Complexes Derived from Tetrapyridyl-Appended Cyclen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7700
_journal_page_last               7709
_journal_paper_doi               10.1021/ic100447m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C38 H44.5 F9 N9.5 O9 S3 Tb'
_chemical_formula_weight         1204.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6712(8)
_cell_length_b                   40.118(3)
_cell_length_c                   21.2798(18)
_cell_measurement_reflns_used    9393
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9912
_cell_measurement_theta_min      2.6164
_cell_volume                     9110.0(12)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
(compiled May 11 2006,17:41:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
(compiled May 11 2006,17:41:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
(compiled May 11 2006,17:41:17)
;
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_sigmaI/netI    0.1648
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38911
_diffrn_reflns_theta_full        20.84
_diffrn_reflns_theta_max         20.84
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  1.19661
_exptl_absorpt_correction_T_min  0.80171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
(compiled May 11 2006,17:41:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.828
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1251
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     576
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1142P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                5587
_reflns_number_total             9548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100447m_si_009.cif
_cod_data_source_block           osf19
_cod_original_cell_volume        9110.1(12)
_cod_original_formula_sum        'C38 H44.50 F9 N9.50 O9 S3 Tb'
_cod_database_code               4316341
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6991(18) 0.4762(5) 0.1509(9) 0.023(5) Uani 1 1 d U . .
H1A H 0.6494 0.4625 0.1227 0.028 Uiso 1 1 calc R . .
H1B H 0.6974 0.4989 0.1350 0.028 Uiso 1 1 calc R . .
C1S C 1.1862(19) 0.5525(5) 0.2644(10) 0.029(6) Uani 1 1 d U . .
C1S1 C 0.468(2) 0.3655(5) 0.1653(10) 0.027(6) Uani 1 1 d U . .
C1S2 C 0.173(2) 0.3501(6) 0.4448(11) 0.038(6) Uani 1 1 d U . .
C1S3 C 0.105(2) 0.3325(6) 0.0902(11) 0.036(6) Uani 1 1 d U . .
C2 C 0.6411(19) 0.4755(5) 0.2151(9) 0.028(6) Uani 1 1 d U . .
H2A H 0.6336 0.4525 0.2288 0.034 Uiso 1 1 calc R . .
H2B H 0.5573 0.4848 0.2127 0.034 Uiso 1 1 calc R . .
C1S4 C 1.504(3) 0.5660(8) 0.4422(16) 0.076(10) Uani 1 1 d U . .
C1S5 C 0.752(3) 0.6446(7) 0.3224(14) 0.060(8) Uani 1 1 d U . .
C1S6 C 1.418(3) 0.5600(7) 0.0290(14) 0.059(8) Uani 1 1 d U . .
C2S C 1.253(2) 0.5841(5) 0.2722(10) 0.037(6) Uani 1 1 d U . .
H2S1 H 1.3037 0.5883 0.2359 0.055 Uiso 1 1 calc R . .
H2S2 H 1.3051 0.5830 0.3089 0.055 Uiso 1 1 calc R . .
H2S3 H 1.1932 0.6019 0.2771 0.055 Uiso 1 1 calc R . .
C3 C 0.6738(17) 0.4833(4) 0.3296(8) 0.014(5) Uani 1 1 d U . .
H3A H 0.7008 0.4998 0.3600 0.017 Uiso 1 1 calc R . .
H3B H 0.5830 0.4823 0.3310 0.017 Uiso 1 1 calc R . .
C4 C 0.7251(19) 0.4508(5) 0.3471(10) 0.028(6) Uani 1 1 d U . .
H4A H 0.6959 0.4340 0.3178 0.034 Uiso 1 1 calc R . .
H4B H 0.6961 0.4448 0.3887 0.034 Uiso 1 1 calc R . .
C5 C 0.9130(18) 0.4171(4) 0.3459(8) 0.018(5) Uani 1 1 d U . .
H5A H 0.9989 0.4166 0.3608 0.021 Uiso 1 1 calc R . .
H5B H 0.8625 0.4034 0.3737 0.021 Uiso 1 1 calc R . .
C6 C 0.907(2) 0.4039(5) 0.2815(9) 0.029(6) Uani 1 1 d U . .
H6A H 0.8202 0.4050 0.2675 0.035 Uiso 1 1 calc R . .
H6B H 0.9300 0.3805 0.2827 0.035 Uiso 1 1 calc R . .
C7 C 0.9411(17) 0.4109(4) 0.1669(8) 0.012(5) Uani 1 1 d U . .
H7A H 1.0057 0.4169 0.1369 0.015 Uiso 1 1 calc R . .
H7B H 0.9290 0.3870 0.1648 0.015 Uiso 1 1 calc R . .
C8 C 0.8226(18) 0.4279(4) 0.1494(9) 0.021(5) Uani 1 1 d U . .
H8A H 0.7989 0.4208 0.1074 0.025 Uiso 1 1 calc R . .
H8B H 0.7571 0.4207 0.1780 0.025 Uiso 1 1 calc R . .
C10 C 0.6925(19) 0.5324(5) 0.2574(10) 0.030(6) Uani 1 1 d U . .
H10C H 0.6038 0.5362 0.2505 0.036 Uiso 1 1 calc R . .
H10D H 0.7147 0.5429 0.2969 0.036 Uiso 1 1 calc R . .
C11 C 0.7651(19) 0.5492(5) 0.2052(9) 0.023(5) Uani 1 1 d U . .
C11S C 0.6266(16) 0.3196(4) 0.4059(8) 0.007(4) Uani 1 1 d U . .
C12 C 0.7148(19) 0.5759(5) 0.1727(9) 0.023(5) Uani 1 1 d U . .
H12G H 0.6342 0.5836 0.1811 0.027 Uiso 1 1 calc R . .
C12S C 0.627(2) 0.3554(5) 0.4113(9) 0.028(6) Uani 1 1 d U . .
H1SA H 0.5624 0.3622 0.4399 0.043 Uiso 1 1 calc R . .
H1SB H 0.6124 0.3651 0.3708 0.043 Uiso 1 1 calc R . .
H1SC H 0.7070 0.3626 0.4270 0.043 Uiso 1 1 calc R . .
C13 C 0.787(2) 0.5904(6) 0.1283(10) 0.039(6) Uani 1 1 d U . .
H13C H 0.7546 0.6075 0.1038 0.047 Uiso 1 1 calc R . .
C14 C 0.9127(19) 0.5799(5) 0.1187(9) 0.027(6) Uani 1 1 d U . .
H14F H 0.9641 0.5907 0.0898 0.032 Uiso 1 1 calc R . .
C15 C 0.958(2) 0.5525(5) 0.1543(9) 0.028(6) Uani 1 1 d U . .
H15A H 1.0390 0.5449 0.1481 0.034 Uiso 1 1 calc R . .
C20 C 0.9138(18) 0.4668(4) 0.4052(9) 0.019(5) Uani 1 1 d U . .
H20A H 1.0003 0.4601 0.4110 0.023 Uiso 1 1 calc R . .
H20B H 0.8658 0.4582 0.4403 0.023 Uiso 1 1 calc R . .
C21 C 0.9067(17) 0.5047(5) 0.4058(9) 0.018(5) Uani 1 1 d U . .
C21S C 1.274(2) 0.6587(5) 0.4156(10) 0.034(6) Uani 1 1 d U . .
C22 C 0.8801(19) 0.5224(5) 0.4589(10) 0.029(6) Uani 1 1 d U . .
H22A H 0.8617 0.5110 0.4959 0.035 Uiso 1 1 calc R . .
C22S C 1.159(2) 0.6383(6) 0.4267(11) 0.045(7) Uani 1 1 d U . .
H22B H 1.1774 0.6152 0.4203 0.068 Uiso 1 1 calc R . .
H22C H 1.0942 0.6451 0.3979 0.068 Uiso 1 1 calc R . .
H22D H 1.1300 0.6416 0.4690 0.068 Uiso 1 1 calc R . .
C23 C 0.8798(19) 0.5566(5) 0.4589(10) 0.030(6) Uani 1 1 d U . .
H23A H 0.8603 0.5685 0.4951 0.036 Uiso 1 1 calc R . .
C24 C 0.9091(18) 0.5729(5) 0.4039(9) 0.026(6) Uani 1 1 d U . .
H24A H 0.9118 0.5961 0.4020 0.031 Uiso 1 1 calc R . .
C25 C 0.9336(18) 0.5545(5) 0.3535(9) 0.022(5) Uani 1 1 d U . .
H25A H 0.9523 0.5656 0.3164 0.026 Uiso 1 1 calc R . .
C30 C 1.1178(17) 0.4123(5) 0.2404(9) 0.024(5) Uani 1 1 d U . .
H30A H 1.1581 0.4170 0.2005 0.029 Uiso 1 1 calc R . .
H30B H 1.1242 0.3884 0.2473 0.029 Uiso 1 1 calc R . .
C31 C 1.1924(18) 0.4298(5) 0.2920(9) 0.017(5) Uani 1 1 d U . .
C32 C 1.2977(19) 0.4182(5) 0.3230(10) 0.029(6) Uani 1 1 d U . .
H32A H 1.3286 0.3975 0.3109 0.034 Uiso 1 1 calc R . .
C33 C 1.3554(19) 0.4331(5) 0.3660(9) 0.020(5) Uani 1 1 d U . .
H33A H 1.4222 0.4229 0.3864 0.024 Uiso 1 1 calc R . .
C34 C 1.3207(17) 0.4634(5) 0.3821(9) 0.016(5) Uani 1 1 d U . .
H34A H 1.3633 0.4760 0.4120 0.020 Uiso 1 1 calc R . .
C35 C 1.2153(18) 0.4752(5) 0.3507(9) 0.019(5) Uani 1 1 d U . .
H35A H 1.1880 0.4964 0.3624 0.023 Uiso 1 1 calc R . .
C40 C 0.8927(17) 0.4744(5) 0.0928(9) 0.022(5) Uani 1 1 d U . .
H40A H 0.8624 0.4608 0.0584 0.026 Uiso 1 1 calc R . .
H40B H 0.8702 0.4974 0.0838 0.026 Uiso 1 1 calc R . .
C41 C 1.0278(18) 0.4719(5) 0.0953(9) 0.021(5) Uani 1 1 d U . .
C42 C 1.0982(18) 0.4632(5) 0.0439(10) 0.024(5) Uani 1 1 d U . .
H42A H 1.0587 0.4582 0.0061 0.029 Uiso 1 1 calc R . .
C43 C 1.225(2) 0.4619(5) 0.0479(11) 0.035(6) Uani 1 1 d U . .
H43A H 1.2714 0.4569 0.0121 0.042 Uiso 1 1 calc R . .
C44 C 1.284(2) 0.4675(5) 0.1010(10) 0.033(6) Uani 1 1 d U . .
H44A H 1.3709 0.4659 0.1038 0.040 Uiso 1 1 calc R . .
C45 C 1.2139(19) 0.4757(5) 0.1508(10) 0.023(5) Uani 1 1 d U . .
H45A H 1.2553 0.4802 0.1883 0.028 Uiso 1 1 calc R . .
C101 C 0.543(3) 0.1635(8) 0.2892(17) 0.109(12) Uani 1 1 d U . .
H10E H 0.5791 0.1464 0.3157 0.131 Uiso 1 1 calc R . .
H10R H 0.5322 0.1549 0.2469 0.131 Uiso 1 1 calc R . .
C102 C 0.424(2) 0.1759(6) 0.3150(11) 0.052(7) Uani 1 1 d U . .
H10M H 0.3623 0.1584 0.3116 0.063 Uiso 1 1 calc R . .
H10N H 0.3963 0.1944 0.2892 0.063 Uiso 1 1 calc R . .
C103 C 0.435(3) 0.1600(7) 0.4252(13) 0.085(10) Uani 1 1 d U . .
H10H H 0.4913 0.1442 0.4051 0.102 Uiso 1 1 calc R . .
H10O H 0.3526 0.1500 0.4282 0.102 Uiso 1 1 calc R . .
C104 C 0.481(2) 0.1688(6) 0.4864(10) 0.040(6) Uani 1 1 d U . .
H10I H 0.4794 0.1492 0.5129 0.047 Uiso 1 1 calc R . .
H10J H 0.4248 0.1851 0.5047 0.047 Uiso 1 1 calc R . .
C105 C 0.714(3) 0.1617(8) 0.4778(15) 0.085(10) Uani 1 1 d U . .
H10F H 0.6792 0.1456 0.4485 0.102 Uiso 1 1 calc R . .
H10P H 0.7256 0.1504 0.5175 0.102 Uiso 1 1 calc R . .
C106 C 0.828(2) 0.1713(6) 0.4561(11) 0.051(7) Uani 1 1 d U . .
H10A H 0.8829 0.1520 0.4540 0.061 Uiso 1 1 calc R . .
H10B H 0.8649 0.1872 0.4852 0.061 Uiso 1 1 calc R . .
C107 C 0.808(3) 0.1634(7) 0.3390(14) 0.080(10) Uani 1 1 d U . .
H10G H 0.8889 0.1532 0.3322 0.096 Uiso 1 1 calc R . .
H10Q H 0.7513 0.1464 0.3552 0.096 Uiso 1 1 calc R . .
C108 C 0.762(2) 0.1757(6) 0.2832(11) 0.044(7) Uani 1 1 d U . .
H10K H 0.7572 0.1576 0.2529 0.053 Uiso 1 1 calc R . .
H10L H 0.8204 0.1921 0.2670 0.053 Uiso 1 1 calc R . .
C110 C 0.596(2) 0.2190(6) 0.2359(11) 0.051(7) Uani 1 1 d U . .
H11E H 0.6743 0.2305 0.2280 0.061 Uiso 1 1 calc R . .
H11F H 0.5743 0.2068 0.1981 0.061 Uiso 1 1 calc R . .
C111 C 0.4970(17) 0.2441(5) 0.2484(10) 0.024(5) Uani 1 1 d U . .
C112 C 0.4288(17) 0.2561(5) 0.2006(9) 0.019(5) Uani 1 1 d U . .
H11C H 0.4433 0.2493 0.1595 0.023 Uiso 1 1 calc R . .
C113 C 0.3417(19) 0.2775(5) 0.2139(10) 0.025(5) Uani 1 1 d U . .
H11D H 0.2921 0.2855 0.1812 0.030 Uiso 1 1 calc R . .
C114 C 0.3187(18) 0.2890(5) 0.2732(9) 0.019(5) Uani 1 1 d U . .
H11B H 0.2553 0.3042 0.2815 0.022 Uiso 1 1 calc R . .
C115 C 0.3947(19) 0.2766(5) 0.3198(10) 0.030(6) Uani 1 1 d U . .
H11A H 0.3821 0.2841 0.3607 0.036 Uiso 1 1 calc R . .
C120 C 0.3134(19) 0.2099(5) 0.4074(10) 0.029(6) Uani 1 1 d U . .
H12B H 0.2881 0.2219 0.3700 0.035 Uiso 1 1 calc R . .
H12C H 0.2455 0.1950 0.4187 0.035 Uiso 1 1 calc R . .
C121 C 0.3328(19) 0.2347(5) 0.4606(10) 0.025(6) Uani 1 1 d U . .
C122 C 0.235(2) 0.2454(5) 0.4959(10) 0.031(6) Uani 1 1 d U . .
H12E H 0.1542 0.2374 0.4894 0.037 Uiso 1 1 calc R . .
C123 C 0.259(2) 0.2677(5) 0.5400(11) 0.040(6) Uani 1 1 d U . .
H12A H 0.1945 0.2738 0.5670 0.048 Uiso 1 1 calc R . .
C124 C 0.3746(19) 0.2826(5) 0.5483(10) 0.028(6) Uani 1 1 d U . .
H12D H 0.3872 0.2998 0.5769 0.034 Uiso 1 1 calc R . .
C125 C 0.4673(19) 0.2706(4) 0.5125(9) 0.020(5) Uani 1 1 d U . .
H12F H 0.5478 0.2787 0.5193 0.024 Uiso 1 1 calc R . .
C130 C 0.651(2) 0.2022(5) 0.5486(9) 0.030(6) Uani 1 1 d U . .
H13F H 0.6778 0.1860 0.5795 0.036 Uiso 1 1 calc R . .
H13G H 0.5717 0.2115 0.5628 0.036 Uiso 1 1 calc R . .
C131 C 0.7476(16) 0.2299(4) 0.5443(8) 0.010(5) Uani 1 1 d U . .
C132 C 0.8059(17) 0.2387(4) 0.5969(9) 0.018(5) Uani 1 1 d U . .
H13B H 0.7890 0.2282 0.6349 0.021 Uiso 1 1 calc R . .
C133 C 0.8898(19) 0.2633(5) 0.5929(10) 0.027(6) Uani 1 1 d U . .
H13E H 0.9321 0.2705 0.6286 0.033 Uiso 1 1 calc R . .
C134 C 0.9138(18) 0.2782(5) 0.5346(9) 0.024(5) Uani 1 1 d U . .
H13D H 0.9742 0.2948 0.5315 0.029 Uiso 1 1 calc R . .
C135 C 0.8492(17) 0.2686(4) 0.4824(9) 0.014(5) Uani 1 1 d U . .
H13A H 0.8651 0.2787 0.4439 0.017 Uiso 1 1 calc R . .
C140 C 0.9354(19) 0.2097(5) 0.3753(10) 0.028(6) Uani 1 1 d U . .
H14A H 1.0026 0.1956 0.3600 0.034 Uiso 1 1 calc R . .
H14B H 0.9602 0.2184 0.4160 0.034 Uiso 1 1 calc R . .
C141 C 0.9143(18) 0.2386(5) 0.3293(9) 0.018(5) Uani 1 1 d U . .
C142 C 1.0093(19) 0.2481(5) 0.2900(9) 0.023(5) Uani 1 1 d U . .
H14E H 1.0848 0.2366 0.2899 0.027 Uiso 1 1 calc R . .
C143 C 0.9923(17) 0.2748(4) 0.2506(9) 0.021(5) Uani 1 1 d U . .
H14D H 1.0562 0.2818 0.2240 0.025 Uiso 1 1 calc R . .
C144 C 0.8828(18) 0.2904(5) 0.2513(10) 0.025(5) Uani 1 1 d U . .
H14C H 0.8682 0.3086 0.2252 0.030 Uiso 1 1 calc R . .
C145 C 0.7922(18) 0.2792(4) 0.2908(8) 0.015(5) Uani 1 1 d U . .
H14G H 0.7167 0.2907 0.2911 0.018 Uiso 1 1 calc R . .
N1 N 0.7149(14) 0.4946(4) 0.2632(7) 0.019(4) Uani 1 1 d U . .
N1S N 1.1280(15) 0.5285(4) 0.2562(8) 0.026(4) Uani 1 1 d U . .
N2 N 0.8657(14) 0.4520(4) 0.3464(7) 0.018(4) Uani 1 1 d U . .
N3 N 0.9855(12) 0.4206(3) 0.2344(6) 0.007(4) Uani 1 1 d U . .
N4 N 0.8291(15) 0.4641(4) 0.1506(7) 0.021(4) Uani 1 1 d U . .
N5 N 0.8817(15) 0.5368(4) 0.1983(7) 0.020(4) Uani 1 1 d U . .
N6 N 0.9334(14) 0.5192(4) 0.3516(7) 0.018(4) Uani 1 1 d U . .
N7 N 1.1491(14) 0.4604(4) 0.3066(7) 0.017(4) Uani 1 1 d U . .
N8 N 1.0893(14) 0.4778(4) 0.1508(7) 0.018(4) Uani 1 1 d U . .
N11 N 0.616(2) 0.1938(5) 0.2900(10) 0.066(7) Uani 1 1 d U . .
N11S N 0.6276(16) 0.2922(4) 0.4044(8) 0.027(4) Uani 1 1 d U . .
N12 N 0.4301(18) 0.1890(5) 0.3920(9) 0.049(6) Uani 1 1 d U . .
N13 N 0.6307(19) 0.1849(5) 0.4861(9) 0.047(5) Uani 1 1 d U . .
N14 N 0.8185(19) 0.1893(5) 0.3826(10) 0.053(6) Uani 1 1 d U . .
N15 N 0.4876(14) 0.2540(4) 0.3090(7) 0.022(4) Uani 1 1 d U . .
N16 N 0.4516(16) 0.2481(4) 0.4680(8) 0.026(4) Uani 1 1 d U . .
N17 N 0.7633(13) 0.2447(4) 0.4867(7) 0.010(4) Uani 1 1 d U . .
N18 N 0.8019(14) 0.2528(4) 0.3297(7) 0.017(4) Uani 1 1 d U . .
N21S N 1.3627(19) 0.6730(5) 0.4080(9) 0.046(5) Uani 1 1 d U . .
O1S1 O 0.7030(12) 0.3544(3) 0.1812(7) 0.029(4) Uani 1 1 d . . .
O1S2 O -0.0591(13) 0.3389(3) 0.4126(7) 0.038(4) Uani 1 1 d . . .
O1S3 O 0.2334(18) 0.3806(4) 0.0375(9) 0.076(6) Uani 1 1 d . . .
O1S4 O 1.3096(16) 0.5835(3) 0.5100(7) 0.050(5) Uani 1 1 d . . .
O1S5 O 0.954(3) 0.6816(4) 0.3214(11) 0.123(10) Uani 1 1 d . . .
O1S6 O 1.3996(15) 0.5954(3) 0.1327(7) 0.050(5) Uani 1 1 d . . .
O2S1 O 0.5630(13) 0.3323(3) 0.2610(7) 0.039(4) Uani 1 1 d . . .
O2S2 O 0.1003(12) 0.3412(3) 0.3296(6) 0.023(3) Uani 1 1 d U . .
O2S3 O 0.1205(15) 0.3431(4) -0.0293(6) 0.044(4) Uani 1 1 d . . .
O2S4 O 1.2578(18) 0.5529(5) 0.4144(10) 0.091(7) Uani 1 1 d . . .
O2S5 O 0.9779(16) 0.6239(4) 0.2874(9) 0.064(6) Uani 1 1 d . . .
O2S6 O 1.2393(15) 0.5537(4) 0.1061(9) 0.071(6) Uani 1 1 d . . .
O3S1 O 0.5993(12) 0.3924(3) 0.2550(6) 0.031(4) Uani 1 1 d . . .
O3S2 O 0.0952(12) 0.2933(3) 0.4003(6) 0.034(4) Uiso 1 1 d . . .
O3S3 O 0.0038(14) 0.3829(3) 0.0342(6) 0.036(4) Uani 1 1 d . . .
O3S4 O 1.376(2) 0.5237(3) 0.5040(9) 0.081(7) Uani 1 1 d . . .
O3S5 O 0.8757(16) 0.6636(4) 0.2198(9) 0.069(6) Uani 1 1 d . . .
O3S6 O 1.4382(16) 0.5372(4) 0.1452(7) 0.052(5) Uani 1 1 d . . .
F1S1 F 0.3610(11) 0.3708(3) 0.1965(6) 0.050(4) Uani 1 1 d . . .
F1S2 F 0.2910(11) 0.3436(3) 0.4300(6) 0.044(4) Uani 1 1 d . . .
F1S3 F 0.2019(14) 0.3120(3) 0.0855(6) 0.052(4) Uani 1 1 d . . .
F1S4 F 1.5755(17) 0.5691(5) 0.4862(9) 0.118(7) Uani 1 1 d . . .
F1S5 F 0.6820(16) 0.6754(4) 0.3203(7) 0.091(6) Uani 1 1 d . . .
F1S6 F 1.4174(18) 0.5295(3) 0.0083(7) 0.090(6) Uani 1 1 d . . .
F2S1 F 0.4513(11) 0.3379(3) 0.1330(5) 0.036(3) Uani 1 1 d . . .
F2S2 F 0.1480(14) 0.3424(3) 0.5044(6) 0.053(4) Uani 1 1 d . . .
F2S3 F 0.0043(14) 0.3160(4) 0.0869(7) 0.077(6) Uani 1 1 d . . .
F2S4 F 1.5341(19) 0.5416(5) 0.3989(9) 0.133(8) Uani 1 1 d . . .
F2S5 F 0.6999(16) 0.6219(4) 0.2923(8) 0.082(5) Uani 1 1 d . . .
F2S6 F 1.3563(17) 0.5791(3) -0.0048(7) 0.079(5) Uani 1 1 d . . .
F3S1 F 0.4877(13) 0.3918(3) 0.1281(6) 0.051(4) Uani 1 1 d . . .
F3S2 F 0.1571(13) 0.3839(3) 0.4394(6) 0.047(4) Uani 1 1 d . . .
F3S3 F 0.1164(12) 0.3466(3) 0.1462(5) 0.043(4) Uani 1 1 d . . .
F3S4 F 1.4873(16) 0.5953(4) 0.4016(9) 0.099(6) Uani 1 1 d . . .
F3S5 F 0.7708(19) 0.6402(4) 0.3835(7) 0.105(7) Uani 1 1 d . . .
F3S6 F 1.5366(16) 0.5709(5) 0.0283(9) 0.099(6) Uani 1 1 d . . .
S1 S 0.5977(5) 0.36031(12) 0.2224(2) 0.0212(14) Uani 1 1 d . . .
S2 S 0.0641(6) 0.32867(12) 0.3898(3) 0.0264(14) Uani 1 1 d . . .
S3 S 0.1171(6) 0.36409(13) 0.0263(3) 0.0294(15) Uani 1 1 d . . .
S4 S 1.3387(7) 0.55646(16) 0.4663(3) 0.052(2) Uani 1 1 d . . .
S5 S 0.9059(7) 0.6562(2) 0.2858(4) 0.064(2) Uani 1 1 d . . .
S6 S 1.3673(6) 0.56138(14) 0.1134(3) 0.0358(16) Uani 1 1 d . . .
Tb1 Tb 0.95723(9) 0.48429(2) 0.25096(5) 0.0171(3) Uani 1 1 d . . .
Tb2 Tb 0.62505(10) 0.22785(2) 0.39441(5) 0.0180(3) 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'
S S 0.1246 0.1234 '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
N4 C1 C2 112.8(16) . . ?
N1S C1S C2S 176(2) . . ?
F2S1 C1S1 F3S1 112.2(17) . . ?
F2S1 C1S1 F1S1 106.1(17) . . ?
F3S1 C1S1 F1S1 107.5(18) . . ?
F2S1 C1S1 S1 110.5(15) . . ?
F3S1 C1S1 S1 111.1(15) . . ?
F1S1 C1S1 S1 109.2(14) . . ?
F1S2 C1S2 F2S2 112(2) . . ?
F1S2 C1S2 F3S2 107.0(18) . . ?
F2S2 C1S2 F3S2 106.5(18) . . ?
F1S2 C1S2 S2 110.8(16) . . ?
F2S2 C1S2 S2 111.5(16) . . ?
F3S2 C1S2 S2 109.1(16) . . ?
F2S3 C1S3 F1S3 110(2) . . ?
F2S3 C1S3 F3S3 110(2) . . ?
F1S3 C1S3 F3S3 105.3(19) . . ?
F2S3 C1S3 S3 111.9(17) . . ?
F1S3 C1S3 S3 108.4(16) . . ?
F3S3 C1S3 S3 111.0(16) . . ?
C1 C2 N1 113.3(16) . . ?
F1S4 C1S4 F2S4 116(3) . . ?
F1S4 C1S4 F3S4 117(3) . . ?
F2S4 C1S4 F3S4 102(2) . . ?
F1S4 C1S4 S4 114(2) . . ?
F2S4 C1S4 S4 105(2) . . ?
F3S4 C1S4 S4 102(2) . . ?
F2S5 C1S5 F3S5 118(3) . . ?
F2S5 C1S5 F1S5 112(2) . . ?
F3S5 C1S5 F1S5 103(2) . . ?
F2S5 C1S5 S5 111(2) . . ?
F3S5 C1S5 S5 108(2) . . ?
F1S5 C1S5 S5 103.2(18) . . ?
F2S6 C1S6 F1S6 113(3) . . ?
F2S6 C1S6 F3S6 107(3) . . ?
F1S6 C1S6 F3S6 108(2) . . ?
F2S6 C1S6 S6 113(2) . . ?
F1S6 C1S6 S6 110(2) . . ?
F3S6 C1S6 S6 106(2) . . ?
C4 C3 N1 112.8(15) . . ?
C3 C4 N2 110.2(16) . . ?
C6 C5 N2 109.3(16) . . ?
C5 C6 N3 116.3(16) . . ?
C8 C7 N3 112.1(14) . . ?
N4 C8 C7 114.4(16) . . ?
C11 C10 N1 114.7(16) . . ?
N5 C11 C12 126.2(19) . . ?
N5 C11 C10 112.8(17) . . ?
C12 C11 C10 120.8(18) . . ?
N11S C11S C12S 177(2) . . ?
C13 C12 C11 117(2) . . ?
C12 C13 C14 121(2) . . ?
C13 C14 C15 118(2) . . ?
N5 C15 C14 120.9(19) . . ?
N2 C20 C21 113.2(15) . . ?
N6 C21 C22 122.5(18) . . ?
N6 C21 C20 115.0(16) . . ?
C22 C21 C20 122.5(18) . . ?
N21S C21S C22S 177(3) . . ?
C21 C22 C23 121(2) . . ?
C22 C23 C24 118(2) . . ?
C25 C24 C23 118(2) . . ?
C24 C25 N6 125.4(19) . . ?
N3 C30 C31 117.5(15) . . ?
N7 C31 C32 118.3(18) . . ?
N7 C31 C30 114.0(17) . . ?
C32 C31 C30 127.7(18) . . ?
C33 C32 C31 126(2) . . ?
C32 C33 C34 119(2) . . ?
C33 C34 C35 114.8(19) . . ?
N7 C35 C34 128.4(18) . . ?
C41 C40 N4 114.3(17) . . ?
C42 C41 N8 117.9(18) . . ?
C42 C41 C40 122.4(19) . . ?
N8 C41 C40 119.7(17) . . ?
C43 C42 C41 120(2) . . ?
C44 C43 C42 122(2) . . ?
C43 C44 C45 117(2) . . ?
N8 C45 C44 125(2) . . ?
N11 C101 C102 100(3) . . ?
C101 C102 N12 115(2) . . ?
N12 C103 C104 106(2) . . ?
C103 C104 N13 114(2) . . ?
N13 C105 C106 117(3) . . ?
C105 C106 N14 112(2) . . ?
C108 C107 N14 110(2) . . ?
C107 C108 N11 113(2) . . ?
C111 C110 N11 114.3(19) . . ?
C112 C111 N15 125.3(18) . . ?
C112 C111 C110 120(2) . . ?
N15 C111 C110 114.9(19) . . ?
C113 C112 C111 118(2) . . ?
C112 C113 C114 124(2) . . ?
C113 C114 C115 116.1(19) . . ?
N15 C115 C114 123(2) . . ?
C121 C120 N12 114.0(17) . . ?
C122 C121 N16 121.3(19) . . ?
C122 C121 C120 120.9(19) . . ?
N16 C121 C120 117.6(17) . . ?
C123 C122 C121 117(2) . . ?
C122 C123 C124 124(2) . . ?
C125 C124 C123 116(2) . . ?
N16 C125 C124 124(2) . . ?
N13 C130 C131 112.3(16) . . ?
C132 C131 N17 125.6(17) . . ?
C132 C131 C130 117.6(17) . . ?
N17 C131 C130 116.8(16) . . ?
C131 C132 C133 117.1(19) . . ?
C132 C133 C134 120(2) . . ?
C135 C134 C133 120.5(19) . . ?
N17 C135 C134 119.9(18) . . ?
N14 C140 C141 110.9(17) . . ?
N18 C141 C142 123.7(18) . . ?
N18 C141 C140 116.9(16) . . ?
C142 C141 C140 119.5(17) . . ?
C141 C142 C143 119.5(19) . . ?
C144 C143 C142 118.5(19) . . ?
C143 C144 C145 118.6(19) . . ?
N18 C145 C144 125.9(18) . . ?
C2 N1 C10 111.5(15) . . ?
C2 N1 C3 108.9(13) . . ?
C10 N1 C3 108.5(14) . . ?
C2 N1 Tb1 111.5(11) . . ?
C10 N1 Tb1 107.4(11) . . ?
C3 N1 Tb1 108.9(10) . . ?
C1S N1S Tb1 165.7(16) . . ?
C20 N2 C5 105.5(14) . . ?
C20 N2 C4 110.5(15) . . ?
C5 N2 C4 108.1(14) . . ?
C20 N2 Tb1 109.3(11) . . ?
C5 N2 Tb1 109.7(11) . . ?
C4 N2 Tb1 113.5(11) . . ?
C30 N3 C6 112.9(15) . . ?
C30 N3 C7 108.5(13) . . ?
C6 N3 C7 109.8(13) . . ?
C30 N3 Tb1 109.1(10) . . ?
C6 N3 Tb1 106.9(10) . . ?
C7 N3 Tb1 109.6(9) . . ?
C8 N4 C40 106.9(15) . . ?
C8 N4 C1 106.6(15) . . ?
C40 N4 C1 110.3(15) . . ?
C8 N4 Tb1 110.0(11) . . ?
C40 N4 Tb1 110.4(11) . . ?
C1 N4 Tb1 112.3(11) . . ?
C11 N5 C15 116.4(17) . . ?
C11 N5 Tb1 123.7(12) . . ?
C15 N5 Tb1 119.4(13) . . ?
C21 N6 C25 114.6(16) . . ?
C21 N6 Tb1 120.4(12) . . ?
C25 N6 Tb1 124.6(12) . . ?
C35 N7 C31 113.1(17) . . ?
C35 N7 Tb1 126.2(12) . . ?
C31 N7 Tb1 120.7(12) . . ?
C45 N8 C41 117.8(17) . . ?
C45 N8 Tb1 123.6(13) . . ?
C41 N8 Tb1 118.0(12) . . ?
C101 N11 C110 118(2) . . ?
C101 N11 C108 98(2) . . ?
C110 N11 C108 109.9(18) . . ?
C101 N11 Tb2 117.9(19) . . ?
C110 N11 Tb2 107.2(14) . . ?
C108 N11 Tb2 105.1(13) . . ?
C11S N11S Tb2 176.7(16) . . ?
C103 N12 C120 113(2) . . ?
C103 N12 C102 103.6(19) . . ?
C120 N12 C102 110.0(17) . . ?
C103 N12 Tb2 118.0(18) . . ?
C120 N12 Tb2 108.5(12) . . ?
C102 N12 Tb2 103.3(12) . . ?
C105 N13 C130 111(2) . . ?
C105 N13 C104 111(2) . . ?
C130 N13 C104 107.4(16) . . ?
C105 N13 Tb2 112.9(19) . . ?
C130 N13 Tb2 110.9(12) . . ?
C104 N13 Tb2 103.3(12) . . ?
C107 N14 C140 114(2) . . ?
C107 N14 C106 107.1(19) . . ?
C140 N14 C106 105.7(17) . . ?
C107 N14 Tb2 116.3(18) . . ?
C140 N14 Tb2 110.4(13) . . ?
C106 N14 Tb2 102.1(12) . . ?
C111 N15 C115 114.1(17) . . ?
C111 N15 Tb2 120.9(12) . . ?
C115 N15 Tb2 124.7(13) . . ?
C125 N16 C121 117.6(17) . . ?
C125 N16 Tb2 124.5(13) . . ?
C121 N16 Tb2 118.0(12) . . ?
C135 N17 C131 117.1(16) . . ?
C135 N17 Tb2 122.6(12) . . ?
C131 N17 Tb2 120.3(11) . . ?
C141 N18 C145 113.7(16) . . ?
C141 N18 Tb2 120.4(12) . . ?
C145 N18 Tb2 125.8(12) . . ?
O2S1 S1 O1S1 114.7(9) . . ?
O2S1 S1 O3S1 114.8(9) . . ?
O1S1 S1 O3S1 115.0(8) . . ?
O2S1 S1 C1S1 105.7(9) . . ?
O1S1 S1 C1S1 101.5(9) . . ?
O3S1 S1 C1S1 102.8(9) . . ?
O2S2 S2 O1S2 116.2(8) . . ?
O2S2 S2 O3S2 114.4(8) . . ?
O1S2 S2 O3S2 115.1(8) . . ?
O2S2 S2 C1S2 103.4(10) . . ?
O1S2 S2 C1S2 103.0(10) . . ?
O3S2 S2 C1S2 102.0(10) . . ?
O1S3 S3 O3S3 118.0(10) . . ?
O1S3 S3 O2S3 112.5(11) . . ?
O3S3 S3 O2S3 114.9(9) . . ?
O1S3 S3 C1S3 104.7(11) . . ?
O3S3 S3 C1S3 102.5(10) . . ?
O2S3 S3 C1S3 101.6(10) . . ?
O2S4 S4 O1S4 116.3(12) . . ?
O2S4 S4 O3S4 117.6(12) . . ?
O1S4 S4 O3S4 110.2(9) . . ?
O2S4 S4 C1S4 112.6(15) . . ?
O1S4 S4 C1S4 102.8(13) . . ?
O3S4 S4 C1S4 94.2(14) . . ?
O1S5 S5 O3S5 117.3(13) . . ?
O1S5 S5 O2S5 115.9(12) . . ?
O3S5 S5 O2S5 107.9(12) . . ?
O1S5 S5 C1S5 106.3(17) . . ?
O3S5 S5 C1S5 104.7(12) . . ?
O2S5 S5 C1S5 103.1(12) . . ?
O3S6 S6 O2S6 115.0(10) . . ?
O3S6 S6 O1S6 112.5(10) . . ?
O2S6 S6 O1S6 117.6(11) . . ?
O3S6 S6 C1S6 106.6(12) . . ?
O2S6 S6 C1S6 99.6(13) . . ?
O1S6 S6 C1S6 103.2(11) . . ?
N5 Tb1 N1S 70.5(5) . . ?
N5 Tb1 N7 141.0(5) . . ?
N1S Tb1 N7 70.6(5) . . ?
N5 Tb1 N8 83.8(5) . . ?
N1S Tb1 N8 73.4(5) . . ?
N7 Tb1 N8 84.7(5) . . ?
N5 Tb1 N6 83.3(5) . . ?
N1S Tb1 N6 69.8(5) . . ?
N7 Tb1 N6 84.1(5) . . ?
N8 Tb1 N6 143.2(5) . . ?
N5 Tb1 N3 143.1(5) . . ?
N1S Tb1 N3 127.5(5) . . ?
N7 Tb1 N3 66.4(4) . . ?
N8 Tb1 N3 74.0(4) . . ?
N6 Tb1 N3 131.4(4) . . ?
N5 Tb1 N2 130.1(5) . . ?
N1S Tb1 N2 125.6(5) . . ?
N7 Tb1 N2 75.6(5) . . ?
N8 Tb1 N2 143.5(5) . . ?
N6 Tb1 N2 65.5(5) . . ?
N3 Tb1 N2 70.0(4) . . ?
N5 Tb1 N1 66.3(5) . . ?
N1S Tb1 N1 126.1(5) . . ?
N7 Tb1 N1 143.3(5) . . ?
N8 Tb1 N1 129.6(5) . . ?
N6 Tb1 N1 74.6(5) . . ?
N3 Tb1 N1 106.4(4) . . ?
N2 Tb1 N1 68.4(5) . . ?
N5 Tb1 N4 74.6(5) . . ?
N1S Tb1 N4 127.9(5) . . ?
N7 Tb1 N4 132.0(5) . . ?
N8 Tb1 N4 65.5(5) . . ?
N6 Tb1 N4 141.6(5) . . ?
N3 Tb1 N4 69.6(4) . . ?
N2 Tb1 N4 106.4(5) . . ?
N1 Tb1 N4 67.9(5) . . ?
N18 Tb2 N17 83.3(5) . . ?
N18 Tb2 N16 138.1(5) . . ?
N17 Tb2 N16 82.1(5) . . ?
N18 Tb2 N15 83.1(5) . . ?
N17 Tb2 N15 140.4(5) . . ?
N16 Tb2 N15 83.7(5) . . ?
N18 Tb2 N11S 69.2(5) . . ?
N17 Tb2 N11S 70.5(5) . . ?
N16 Tb2 N11S 68.9(5) . . ?
N15 Tb2 N11S 69.9(5) . . ?
N18 Tb2 N14 65.8(6) . . ?
N17 Tb2 N14 76.8(6) . . ?
N16 Tb2 N14 145.7(6) . . ?
N15 Tb2 N14 129.2(6) . . ?
N11S Tb2 N14 126.5(6) . . ?
N18 Tb2 N12 145.0(6) . . ?
N17 Tb2 N12 129.6(5) . . ?
N16 Tb2 N12 67.9(6) . . ?
N15 Tb2 N12 76.9(6) . . ?
N11S Tb2 N12 127.4(6) . . ?
N14 Tb2 N12 106.1(6) . . ?
N18 Tb2 N13 130.5(6) . . ?
N17 Tb2 N13 65.4(5) . . ?
N16 Tb2 N13 76.6(6) . . ?
N15 Tb2 N13 144.7(6) . . ?
N11S Tb2 N13 126.7(5) . . ?
N14 Tb2 N13 70.1(6) . . ?
N12 Tb2 N13 68.7(6) . . ?
N18 Tb2 N11 76.8(6) . . ?
N17 Tb2 N11 144.6(6) . . ?
N16 Tb2 N11 131.5(6) . . ?
N15 Tb2 N11 65.8(6) . . ?
N11S Tb2 N11 126.3(6) . . ?
N14 Tb2 N11 68.5(7) . . ?
N12 Tb2 N11 68.9(7) . . ?
N13 Tb2 N11 107.0(6) . . ?
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
C1 N4 1.47(2) . ?
C1 C2 1.50(3) . ?
C1S N1S 1.16(2) . ?
C1S C2S 1.46(3) . ?
C1S1 F2S1 1.32(2) . ?
C1S1 F3S1 1.33(2) . ?
C1S1 F1S1 1.34(2) . ?
C1S1 S1 1.85(2) . ?
C1S2 F1S2 1.32(2) . ?
C1S2 F2S2 1.33(2) . ?
C1S2 F3S2 1.37(2) . ?
C1S2 S2 1.86(2) . ?
C1S3 F2S3 1.27(2) . ?
C1S3 F1S3 1.32(2) . ?
C1S3 F3S3 1.33(2) . ?
C1S3 S3 1.86(2) . ?
C2 N1 1.50(2) . ?
C1S4 F1S4 1.21(3) . ?
C1S4 F2S4 1.38(3) . ?
C1S4 F3S4 1.47(3) . ?
C1S4 S4 1.88(3) . ?
C1S5 F2S5 1.24(3) . ?
C1S5 F3S5 1.33(3) . ?
C1S5 F1S5 1.45(3) . ?
C1S5 S5 1.88(3) . ?
C1S6 F2S6 1.24(3) . ?
C1S6 F1S6 1.30(3) . ?
C1S6 F3S6 1.34(3) . ?
C1S6 S6 1.88(3) . ?
C3 C4 1.46(2) . ?
C3 N1 1.55(2) . ?
C4 N2 1.50(2) . ?
C5 C6 1.47(2) . ?
C5 N2 1.49(2) . ?
C6 N3 1.47(2) . ?
C7 C8 1.48(2) . ?
C7 N3 1.56(2) . ?
C8 N4 1.45(2) . ?
C10 C11 1.51(3) . ?
C10 N1 1.54(2) . ?
C11 N5 1.35(2) . ?
C11 C12 1.38(3) . ?
C11S N11S 1.101(19) . ?
C11S C12S 1.44(2) . ?
C12 C13 1.35(3) . ?
C13 C14 1.42(3) . ?
C14 C15 1.42(3) . ?
C15 N5 1.39(2) . ?
C20 N2 1.48(2) . ?
C20 C21 1.52(2) . ?
C21 N6 1.32(2) . ?
C21 C22 1.36(3) . ?
C21S N21S 1.12(2) . ?
C21S C22S 1.49(3) . ?
C22 C23 1.37(3) . ?
C23 C24 1.38(3) . ?
C24 C25 1.33(3) . ?
C25 N6 1.41(2) . ?
C30 N3 1.46(2) . ?
C30 C31 1.53(3) . ?
C31 N7 1.35(2) . ?
C31 C32 1.38(3) . ?
C32 C33 1.26(2) . ?
C33 C34 1.31(2) . ?
C34 C35 1.39(3) . ?
C35 N7 1.32(2) . ?
C40 C41 1.45(3) . ?
C40 N4 1.46(2) . ?
C41 C42 1.37(3) . ?
C41 N8 1.37(2) . ?
C42 C43 1.36(3) . ?
C43 C44 1.31(3) . ?
C44 C45 1.34(3) . ?
C45 N8 1.33(2) . ?
C101 N11 1.45(4) . ?
C101 C102 1.46(4) . ?
C102 N12 1.72(3) . ?
C103 N12 1.36(3) . ?
C103 C104 1.43(3) . ?
C104 N13 1.72(3) . ?
C105 N13 1.29(3) . ?
C105 C106 1.36(3) . ?
C106 N14 1.73(3) . ?
C107 C108 1.38(3) . ?
C107 N14 1.40(3) . ?
C108 N11 1.72(3) . ?
C110 C111 1.48(3) . ?
C110 N11 1.55(3) . ?
C111 C112 1.34(3) . ?
C111 N15 1.35(2) . ?
C112 C113 1.30(2) . ?
C113 C114 1.37(2) . ?
C114 C115 1.37(3) . ?
C115 N15 1.36(2) . ?
C120 C121 1.52(3) . ?
C120 N12 1.54(3) . ?
C121 C122 1.36(3) . ?
C121 N16 1.39(2) . ?
C122 C123 1.32(3) . ?
C123 C124 1.38(3) . ?
C124 C125 1.34(3) . ?
C125 N16 1.32(2) . ?
C130 N13 1.52(3) . ?
C130 C131 1.52(3) . ?
C131 C132 1.33(3) . ?
C131 N17 1.37(2) . ?
C132 C133 1.34(2) . ?
C133 C134 1.40(3) . ?
C134 C135 1.36(3) . ?
C135 N17 1.33(2) . ?
C140 N14 1.50(3) . ?
C140 C141 1.54(3) . ?
C141 N18 1.33(2) . ?
C141 C142 1.37(2) . ?
C142 C143 1.37(2) . ?
C143 C144 1.32(2) . ?
C144 C145 1.36(2) . ?
C145 N18 1.35(2) . ?
N1 Tb1 2.632(15) . ?
N1S Tb1 2.545(16) . ?
N2 Tb1 2.600(15) . ?
N3 Tb1 2.596(13) . ?
N4 Tb1 2.663(16) . ?
N5 Tb1 2.520(15) . ?
N6 Tb1 2.573(15) . ?
N7 Tb1 2.553(15) . ?
N8 Tb1 2.569(15) . ?
N11 Tb2 2.61(2) . ?
N11S Tb2 2.589(16) . ?
N12 Tb2 2.600(19) . ?
N13 Tb2 2.604(19) . ?
N14 Tb2 2.59(2) . ?
N15 Tb2 2.560(16) . ?
N16 Tb2 2.557(16) . ?
N17 Tb2 2.547(14) . ?
N18 Tb2 2.541(15) . ?
O1S1 S1 1.445(13) . ?
O1S2 S2 1.459(15) . ?
O1S3 S3 1.427(17) . ?
O1S4 S4 1.463(14) . ?
O1S5 S5 1.370(19) . ?
O1S6 S6 1.468(15) . ?
O2S1 S1 1.441(14) . ?
O2S2 S2 1.430(13) . ?
O2S3 S3 1.453(14) . ?
O2S4 S4 1.41(2) . ?
O2S5 S5 1.504(16) . ?
O2S6 S6 1.410(17) . ?
O3S1 S1 1.463(13) . ?
O3S2 S2 1.473(14) . ?
O3S3 S3 1.435(14) . ?
O3S4 S4 1.591(18) . ?
O3S5 S5 1.471(18) . ?
O3S6 S6 1.406(16) . ?
