#------------------------------------------------------------------------------
#$Date: 2022-07-30 01:52:11 +0300 (Sat, 30 Jul 2022) $
#$Revision: 277005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/08/7710866.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_7710866
loop_
_publ_author_name
'Xia, Cheng-Cai'
'Ji, Wen-Jie'
'Zhang, Xin-Yu'
'Miao, Hao'
'Zhang, Yi-Quan'
'Wang, Xin-Yi'
_publ_section_title
;
 Syntheses, structures, and magnetic properties of the lanthanide
 complexes of imidazole-substituted nitronyl nitroxide biradicals
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01652D
_journal_year                    2022
_chemical_formula_moiety         'C54 H42 F36 N8 O16 Tb2, 2(C7 H8)'
_chemical_formula_sum            'C68 H58 F36 N8 O16 Tb2'
_chemical_formula_weight         2245.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-04-02
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.03.08 svn.r54f81f84 for OlexSys, GUI svn.r6487)
;
_audit_update_record
;
2022-05-21 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.7990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.1578(17)
_cell_length_b                   10.7660(5)
_cell_length_c                   22.3304(11)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    193
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.36
_cell_volume                     9003.6(7)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38396
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.038
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0845P)²+23.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8352
_reflns_number_total             10208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01652d2.cif
_cod_data_source_block           1_sq_CCDC1
_cod_database_code               7710866
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F3)=1-FVAR(1)
 Sof(F4)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C01B(H01a,H01b), C01C(H01c,H01d)
3.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00X(H00X), C00Z(H00Z), C019(H019), C01H(H01r), C01L(H01L),
 C01P(H01s), C01R(H01t), C01S(H01u), C01T(H01v)
3.c Idealised Me refined as rotating group:
 C01G(H01e,H01f,H01g), C01J(H01h,H01i,H01j), C01M(H01k,H01m,H01n), C01N(H01o,
 H01p,H01q), C01W(H01w,H01x,H01y)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.63707(2) 0.48452(2) 0.73367(2) 0.02585(9) Uani 1 1 d . . . . .
O2 O 0.65483(7) 0.3419(3) 0.67621(15) 0.0271(6) Uani 1 1 d . . . . .
O6 O 0.59880(8) 0.5532(3) 0.61761(16) 0.0314(7) Uani 1 1 d . . . . .
F004 F 0.51814(9) 0.6373(4) 0.47216(17) 0.0584(9) Uani 1 1 d . . . . .
O5 O 0.58581(8) 0.5739(3) 0.72790(16) 0.0321(7) Uani 1 1 d . . . . .
O8 O 0.67381(8) 0.6026(3) 0.70787(16) 0.0334(7) Uani 1 1 d . . . . .
O7 O 0.65866(8) 0.6492(3) 0.81375(16) 0.0324(7) Uani 1 1 d . . . . .
O4 O 0.63377(9) 0.3812(3) 0.82212(17) 0.0388(8) Uani 1 1 d . . . . .
O3 O 0.69578(9) 0.4259(3) 0.81905(18) 0.0396(8) Uani 1 1 d . . . . .
F00A F 0.67023(10) 0.8506(4) 0.89880(19) 0.0647(10) Uani 1 1 d . . . . .
F00B F 0.55375(12) 0.4943(4) 0.4792(2) 0.0733(13) Uani 1 1 d . . . . .
F00C F 0.54034(10) 0.6642(5) 0.7638(2) 0.0841(15) Uani 1 1 d . . . . .
N2 N 0.59021(10) 0.3200(3) 0.67805(19) 0.0287(8) Uani 1 1 d . . . . .
F00E F 0.74337(11) 0.7986(5) 0.7367(2) 0.0808(13) Uani 1 1 d . . . . .
F00F F 0.72445(10) 0.8582(4) 0.9226(2) 0.0811(14) Uani 1 1 d . . . . .
F00G F 0.70491(13) 0.7015(4) 0.95257(19) 0.0784(12) Uani 1 1 d . . . . .
F00H F 0.65858(11) 0.2862(4) 0.98887(19) 0.0730(11) Uani 1 1 d . . . . .
O1 O 0.55806(10) 0.1938(4) 0.47735(18) 0.0465(9) Uani 1 1 d . . . . .
N3 N 0.58967(10) 0.2263(4) 0.5198(2) 0.0332(8) Uani 1 1 d . . . . .
N1 N 0.55961(10) 0.1551(4) 0.6188(2) 0.0303(8) Uani 1 1 d . . . . .
F00L F 0.60872(11) 0.3535(4) 0.9101(2) 0.0679(10) Uani 1 1 d . . . . .
N4 N 0.63533(9) 0.2991(3) 0.61411(19) 0.0273(7) Uani 1 1 d . . . . .
F00N F 0.62771(14) 0.1763(4) 0.8981(2) 0.0859(14) Uani 1 1 d . . . . .
F00O F 0.57123(12) 0.6828(5) 0.4952(2) 0.0863(15) Uani 1 1 d . . . . .
F00Q F 0.70398(12) 0.7152(6) 0.6447(2) 0.1017(19) Uani 1 1 d . . . . .
C00R C 0.58388(11) 0.2432(4) 0.6264(2) 0.0283(9) Uani 1 1 d . . . . .
F00S F 0.50327(13) 0.7046(6) 0.6637(3) 0.114(2) Uani 1 1 d . . . . .
C00T C 0.69919(12) 0.6752(5) 0.7426(2) 0.0343(10) Uani 1 1 d . . . . .
C00U C 0.54375(12) 0.6102(5) 0.6101(2) 0.0351(10) Uani 1 1 d . . . . .
H00U H 0.519766 0.633959 0.579286 0.042 Uiso 1 1 calc R U . . .
C00V C 0.56649(12) 0.5861(4) 0.5846(2) 0.0321(10) Uani 1 1 d . . . . .
C00W C 0.60239(12) 0.2540(4) 0.5872(2) 0.0304(9) Uani 1 1 d . . . . .
C00X C 0.54991(13) 0.1794(5) 0.6675(3) 0.0350(10) Uani 1 1 d . . . . .
H00X H 0.533282 0.133803 0.675012 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.55557(12) 0.6000(5) 0.6802(3) 0.0338(10) Uani 1 1 d . . . . .
C00Z C 0.56856(12) 0.2807(5) 0.7029(2) 0.0330(10) Uani 1 1 d . . . . .
H00Z H 0.566904 0.318842 0.739593 0.040 Uiso 1 1 calc R U . . .
C011 C 0.70941(13) 0.3996(5) 0.8812(3) 0.0423(12) Uani 1 1 d . . . . .
C012 C 0.65521(14) 0.3522(4) 0.8834(3) 0.0378(11) Uani 1 1 d . . . . .
F013 F 0.50851(17) 0.5238(5) 0.6931(4) 0.122(3) Uani 1 1 d . . . . .
C014 C 0.55192(15) 0.6011(6) 0.5071(3) 0.0460(13) Uani 1 1 d . . . . .
C015 C 0.52760(14) 0.6226(6) 0.7033(3) 0.0469(13) Uani 1 1 d . . . . .
C016 C 0.61888(13) 0.2320(5) 0.5009(2) 0.0352(10) Uani 1 1 d . . . . .
C017 C 0.68585(12) 0.7163(5) 0.8346(2) 0.0330(10) Uani 1 1 d . . . . .
C019 C 0.70710(11) 0.7335(5) 0.8044(2) 0.0347(10) Uani 1 1 d . . . . .
H019 H 0.727418 0.786095 0.826337 0.042 Uiso 1 1 calc R U . . .
C01A C 0.64788(12) 0.3102(4) 0.5626(2) 0.0318(10) Uani 1 1 d . . . . .
C01B C 0.54636(12) 0.0464(4) 0.5734(2) 0.0329(10) Uani 1 1 d . . . . .
H01A H 0.550157 -0.029077 0.601535 0.040 Uiso 1 1 calc R U . . .
H01B H 0.560040 0.036761 0.548876 0.040 Uiso 1 1 calc R U . . .
C01C C 0.50714(12) 0.0590(4) 0.5213(3) 0.0331(10) Uani 1 1 d . . . . .
H01C H 0.503580 0.129915 0.490257 0.040 Uiso 1 1 calc R U . . .
H01D H 0.493669 0.076269 0.545573 0.040 Uiso 1 1 calc R U . . .
F01D F 0.74416(16) 0.6068(6) 0.7234(4) 0.125(2) Uani 1 1 d . . . . .
C01E C 0.69654(14) 0.7836(5) 0.9021(3) 0.0437(12) Uani 1 1 d . . . . .
C01G C 0.68592(13) 0.2598(5) 0.5946(3) 0.0405(11) Uani 1 1 d . . . . .
H01E H 0.701800 0.309463 0.635190 0.061 Uiso 1 1 calc R U . . .
H01F H 0.693995 0.264579 0.560638 0.061 Uiso 1 1 calc R U . . .
H01G H 0.686357 0.173127 0.608328 0.061 Uiso 1 1 calc R U . . .
C01H C 0.61892(14) 0.8715(5) 0.6858(3) 0.0502(14) Uani 1 1 d . . . . .
H01R H 0.602271 0.805255 0.666780 0.060 Uiso 1 1 calc R U . . .
C01I C 0.63763(18) 0.2923(6) 0.9214(3) 0.0516(14) Uani 1 1 d . . . . .
C01J C 0.64806(15) 0.4481(5) 0.5470(3) 0.0407(11) Uani 1 1 d . . . . .
H01H H 0.623575 0.480184 0.524515 0.061 Uiso 1 1 calc R U . . .
H01I H 0.657999 0.459311 0.516329 0.061 Uiso 1 1 calc R U . . .
H01J H 0.662712 0.493394 0.590163 0.061 Uiso 1 1 calc R U . . .
C01K C 0.72314(16) 0.6996(7) 0.7119(3) 0.0554(16) Uani 1 1 d . . . . .
C01L C 0.69212(15) 0.3644(5) 0.9176(3) 0.0467(13) Uani 1 1 d . . . . .
H01L H 0.705665 0.348854 0.965813 0.056 Uiso 1 1 calc R U . . .
C01M C 0.62936(15) 0.0964(5) 0.4992(3) 0.0445(12) Uani 1 1 d . . . . .
H01K H 0.638786 0.059598 0.545160 0.067 Uiso 1 1 calc R U . . .
H01M H 0.647680 0.093376 0.485523 0.067 Uiso 1 1 calc R U . . .
H01N H 0.608298 0.049743 0.465888 0.067 Uiso 1 1 calc R U . . .
C01N C 0.60362(15) 0.2910(6) 0.4300(3) 0.0460(13) Uani 1 1 d . . . . .
H01O H 0.584794 0.237658 0.395536 0.069 Uiso 1 1 calc R U . . .
H01P H 0.622632 0.300854 0.418438 0.069 Uiso 1 1 calc R U . . .
H01Q H 0.593600 0.372613 0.430156 0.069 Uiso 1 1 calc R U . . .
C01O C 0.61970(15) 0.9417(5) 0.7380(3) 0.0472(13) Uani 1 1 d . . . . .
C01P C 0.64407(18) 1.0395(6) 0.7643(4) 0.0591(17) Uani 1 1 d . . . . .
H01S H 0.644836 1.090350 0.799751 0.071 Uiso 1 1 calc R U . . .
C01R C 0.6658(2) 0.9904(7) 0.6886(5) 0.069(2) Uani 1 1 d . . . . .
H01T H 0.682016 1.005702 0.672152 0.083 Uiso 1 1 calc R U . . .
C01S C 0.64129(18) 0.8944(7) 0.6607(4) 0.0642(18) Uani 1 1 d . . . . .
H01U H 0.640118 0.845079 0.624312 0.077 Uiso 1 1 calc R U . . .
C01T C 0.66681(18) 1.0633(6) 0.7399(4) 0.067(2) Uani 1 1 d . . . . .
H01V H 0.683284 1.130174 0.758307 0.080 Uiso 1 1 calc R U . . .
C01W C 0.59482(18) 0.9126(7) 0.7666(4) 0.0647(18) Uani 1 1 d . . . . .
H01W H 0.570048 0.911569 0.728644 0.097 Uiso 1 1 calc R U . . .
H01X H 0.597544 0.976390 0.800140 0.097 Uiso 1 1 calc R U . . .
H01Y H 0.600928 0.831181 0.789154 0.097 Uiso 1 1 calc R U . . .
F1 F 0.76174(14) 0.2866(7) 0.9221(3) 0.128(2) Uani 1 1 d . . . . .
F2 F 0.76290(12) 0.4120(6) 0.9885(3) 0.1093(19) Uani 1 1 d . . . . .
F3 F 0.76452(13) 0.4549(8) 0.8896(4) 0.077(3) Uani 0.674(15) 1 d . . P A 2
F4 F 0.7604(3) 0.5420(15) 0.9355(9) 0.083(8) Uani 0.326(15) 1 d . . P A 1
C2 C 0.75022(18) 0.4068(9) 0.9214(4) 0.079(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'
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'
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
O2 Tb1 O6 81.27(11) . . ?
O2 Tb1 O3 76.04(11) . . ?
O2 Tb1 N2 70.76(11) . . ?
O6 Tb1 N2 74.28(12) . . ?
O5 Tb1 O2 141.78(10) . . ?
O5 Tb1 O6 72.00(11) . . ?
O5 Tb1 O3 138.56(11) . . ?
O5 Tb1 N2 75.93(11) . . ?
O8 Tb1 O2 76.98(11) . . ?
O8 Tb1 O6 75.57(11) . . ?
O8 Tb1 O5 120.14(12) . . ?
O8 Tb1 O7 73.41(11) . . ?
O8 Tb1 O4 144.06(11) . . ?
O8 Tb1 O3 75.92(12) . . ?
O8 Tb1 N2 138.45(11) . . ?
O7 Tb1 O2 142.13(10) . . ?
O7 Tb1 O6 112.89(11) . . ?
O7 Tb1 O5 74.98(11) . . ?
O7 Tb1 O3 74.28(12) . . ?
O7 Tb1 N2 145.65(11) . . ?
O4 Tb1 O2 108.85(12) . . ?
O4 Tb1 O6 139.82(11) . . ?
O4 Tb1 O5 77.88(12) . . ?
O4 Tb1 O7 83.32(12) . . ?
O4 Tb1 O3 71.56(12) . . ?
O4 Tb1 N2 73.05(12) . . ?
O3 Tb1 O6 146.79(11) . . ?
O3 Tb1 N2 119.09(13) . . ?
N4 O2 Tb1 126.8(2) . . ?
C00V O6 Tb1 133.3(3) . . ?
C00Y O5 Tb1 134.3(3) . . ?
C00T O8 Tb1 133.2(3) . . ?
C017 O7 Tb1 131.2(3) . . ?
C012 O4 Tb1 136.2(3) . . ?
C011 O3 Tb1 132.9(3) . . ?
C00R N2 Tb1 129.5(3) . . ?
C00R N2 C00Z 105.8(4) . . ?
C00Z N2 Tb1 124.2(3) . . ?
O1 N3 C00W 125.8(4) . . ?
O1 N3 C016 122.6(4) . . ?
C00W N3 C016 111.5(4) . . ?
C00R N1 C00X 106.7(4) . . ?
C00R N1 C01B 130.9(4) . . ?
C00X N1 C01B 122.2(4) . . ?
O2 N4 C00W 126.3(4) . . ?
O2 N4 C01A 120.1(3) . . ?
C00W N4 C01A 113.2(4) . . ?
N2 C00R N1 110.7(4) . . ?
N2 C00R C00W 122.3(4) . . ?
N1 C00R C00W 126.9(4) . . ?
O8 C00T C019 127.1(4) . . ?
O8 C00T C01K 114.1(4) . . ?
C019 C00T C01K 118.8(4) . . ?
C00V C00U H00U 119.6 . . ?
C00V C00U C00Y 120.7(4) . . ?
C00Y C00U H00U 119.6 . . ?
O6 C00V C00U 128.2(4) . . ?
O6 C00V C014 113.8(4) . . ?
C00U C00V C014 118.0(4) . . ?
N3 C00W C00R 127.6(4) . . ?
N4 C00W N3 109.6(4) . . ?
N4 C00W C00R 122.8(4) . . ?
N1 C00X H00X 126.6 . . ?
C00Z C00X N1 106.8(4) . . ?
C00Z C00X H00X 126.6 . . ?
O5 C00Y C00U 128.8(4) . . ?
O5 C00Y C015 114.3(4) . . ?
C00U C00Y C015 116.9(4) . . ?
N2 C00Z H00Z 125.1 . . ?
C00X C00Z N2 109.9(4) . . ?
C00X C00Z H00Z 125.1 . . ?
O3 C011 C01L 128.1(5) . . ?
O3 C011 C2 114.3(5) . . ?
C01L C011 C2 117.6(5) . . ?
O4 C012 C01I 114.1(5) . . ?
O4 C012 C01L 126.9(5) . . ?
C01L C012 C01I 118.9(5) . . ?
F004 C014 F00B 106.4(5) . . ?
F004 C014 F00O 107.7(5) . . ?
F004 C014 C00V 114.3(4) . . ?
F00B C014 C00V 110.7(5) . . ?
F00O C014 F00B 106.9(5) . . ?
F00O C014 C00V 110.5(5) . . ?
F00C C015 F00S 105.0(5) . . ?
F00C C015 C00Y 114.5(4) . . ?
F00C C015 F013 112.4(6) . . ?
F00S C015 C00Y 112.0(5) . . ?
F013 C015 F00S 101.9(6) . . ?
F013 C015 C00Y 110.2(5) . . ?
N3 C016 C01A 100.8(3) . . ?
N3 C016 C01M 105.3(4) . . ?
N3 C016 C01N 108.5(4) . . ?
C01M C016 C01A 114.6(4) . . ?
C01N C016 C01A 115.8(4) . . ?
C01N C016 C01M 110.6(4) . . ?
O7 C017 C019 128.0(4) . . ?
O7 C017 C01E 114.1(4) . . ?
C019 C017 C01E 117.9(4) . . ?
C00T C019 C017 121.5(4) . . ?
C00T C019 H019 119.3 . . ?
C017 C019 H019 119.3 . . ?
N4 C01A C016 101.3(3) . . ?
N4 C01A C01G 109.1(4) . . ?
N4 C01A C01J 107.3(4) . . ?
C01G C01A C016 115.0(4) . . ?
C01J C01A C016 114.4(4) . . ?
C01J C01A C01G 109.0(4) . . ?
N1 C01B H01A 109.4 . . ?
N1 C01B H01B 109.4 . . ?
N1 C01B C01C 111.4(4) . . ?
H01A C01B H01B 108.0 . . ?
C01C C01B H01A 109.4 . . ?
C01C C01B H01B 109.4 . . ?
C01B C01C C01C 110.9(5) . 5_656 ?
C01B C01C H01C 109.5 . . ?
C01B C01C H01D 109.5 . . ?
C01C C01C H01C 109.5 5_656 . ?
C01C C01C H01D 109.5 5_656 . ?
H01C C01C H01D 108.0 . . ?
F00A C01E F00F 107.3(5) . . ?
F00A C01E F00G 105.9(5) . . ?
F00A C01E C017 112.2(4) . . ?
F00F C01E F00G 107.0(5) . . ?
F00F C01E C017 114.0(4) . . ?
F00G C01E C017 110.1(5) . . ?
C01A C01G H01E 109.5 . . ?
C01A C01G H01F 109.5 . . ?
C01A C01G H01G 109.5 . . ?
H01E C01G H01F 109.5 . . ?
H01E C01G H01G 109.5 . . ?
H01F C01G H01G 109.5 . . ?
C01O C01H H01R 119.1 . . ?
C01S C01H H01R 119.1 . . ?
C01S C01H C01O 121.9(6) . . ?
F00H C01I F00L 106.8(5) . . ?
F00H C01I F00N 107.6(5) . . ?
F00H C01I C012 114.0(5) . . ?
F00L C01I F00N 107.6(6) . . ?
F00L C01I C012 111.5(5) . . ?
F00N C01I C012 109.1(5) . . ?
C01A C01J H01H 109.5 . . ?
C01A C01J H01I 109.5 . . ?
C01A C01J H01J 109.5 . . ?
H01H C01J H01I 109.5 . . ?
H01H C01J H01J 109.5 . . ?
H01I C01J H01J 109.5 . . ?
F00E C01K F00Q 106.7(6) . . ?
F00E C01K C00T 114.0(5) . . ?
F00Q C01K C00T 110.7(5) . . ?
F01D C01K F00E 106.9(5) . . ?
F01D C01K F00Q 108.0(6) . . ?
F01D C01K C00T 110.2(5) . . ?
C011 C01L H01L 119.9 . . ?
C012 C01L C011 120.1(5) . . ?
C012 C01L H01L 119.9 . . ?
C016 C01M H01K 109.5 . . ?
C016 C01M H01M 109.5 . . ?
C016 C01M H01N 109.5 . . ?
H01K C01M H01M 109.5 . . ?
H01K C01M H01N 109.5 . . ?
H01M C01M H01N 109.5 . . ?
C016 C01N H01O 109.5 . . ?
C016 C01N H01P 109.5 . . ?
C016 C01N H01Q 109.5 . . ?
H01O C01N H01P 109.5 . . ?
H01O C01N H01Q 109.5 . . ?
H01P C01N H01Q 109.5 . . ?
C01H C01O C01P 117.8(6) . . ?
C01H C01O C01W 120.9(6) . . ?
C01P C01O C01W 121.3(6) . . ?
C01O C01P H01S 119.4 . . ?
C01T C01P C01O 121.1(7) . . ?
C01T C01P H01S 119.4 . . ?
C01S C01R H01T 120.0 . . ?
C01T C01R H01T 120.0 . . ?
C01T C01R C01S 120.0(7) . . ?
C01H C01S C01R 119.4(8) . . ?
C01H C01S H01U 120.3 . . ?
C01R C01S H01U 120.3 . . ?
C01P C01T C01R 119.8(7) . . ?
C01P C01T H01V 120.1 . . ?
C01R C01T H01V 120.1 . . ?
C01O C01W H01W 109.5 . . ?
C01O C01W H01X 109.5 . . ?
C01O C01W H01Y 109.5 . . ?
H01W C01W H01X 109.5 . . ?
H01W C01W H01Y 109.5 . . ?
H01X C01W H01Y 109.5 . . ?
F1 C2 C011 105.2(7) . . ?
F1 C2 F4 146.6(8) . . ?
F2 C2 C011 112.0(6) . . ?
F2 C2 F1 94.8(6) . . ?
F2 C2 F4 78.9(9) . . ?
F3 C2 C011 115.7(6) . . ?
F3 C2 F1 96.8(7) . . ?
F3 C2 F2 125.5(8) . . ?
F4 C2 C011 107.6(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 O2 2.360(3) . ?
Tb1 O6 2.395(3) . ?
Tb1 O5 2.357(3) . ?
Tb1 O8 2.317(3) . ?
Tb1 O7 2.356(3) . ?
Tb1 O4 2.332(3) . ?
Tb1 O3 2.377(3) . ?
Tb1 N2 2.505(4) . ?
O2 N4 1.297(5) . ?
O6 C00V 1.262(5) . ?
F004 C014 1.325(6) . ?
O5 C00Y 1.239(6) . ?
O8 C00T 1.253(6) . ?
O7 C017 1.254(6) . ?
O4 C012 1.252(6) . ?
O3 C011 1.242(6) . ?
F00A C01E 1.316(6) . ?
F00B C014 1.328(7) . ?
F00C C015 1.261(6) . ?
N2 C00R 1.333(6) . ?
N2 C00Z 1.370(5) . ?
F00E C01K 1.313(7) . ?
F00F C01E 1.326(6) . ?
F00G C01E 1.334(7) . ?
F00H C01I 1.319(7) . ?
O1 N3 1.263(5) . ?
N3 C00W 1.354(6) . ?
N3 C016 1.516(6) . ?
N1 C00R 1.360(6) . ?
N1 C00X 1.372(6) . ?
N1 C01B 1.465(6) . ?
F00L C01I 1.319(7) . ?
N4 C00W 1.330(6) . ?
N4 C01A 1.499(6) . ?
F00N C01I 1.339(7) . ?
F00O C014 1.327(7) . ?
F00Q C01K 1.315(7) . ?
C00R C00W 1.453(6) . ?
F00S C015 1.319(7) . ?
C00T C019 1.393(7) . ?
C00T C01K 1.521(7) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.381(6) . ?
C00U C00Y 1.389(7) . ?
C00V C014 1.528(7) . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.353(7) . ?
C00Y C015 1.550(7) . ?
C00Z H00Z 0.9500 . ?
C011 C01L 1.401(8) . ?
C011 C2 1.531(8) . ?
C012 C01I 1.533(8) . ?
C012 C01L 1.389(8) . ?
F013 C015 1.294(7) . ?
C016 C01A 1.568(7) . ?
C016 C01M 1.534(7) . ?
C016 C01N 1.520(7) . ?
C017 C019 1.395(7) . ?
C017 C01E 1.523(7) . ?
C019 H019 0.9500 . ?
C01A C01G 1.528(6) . ?
C01A C01J 1.526(7) . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01B C01C 1.510(6) . ?
C01C C01C 1.522(9) 5_656 ?
C01C H01C 0.9900 . ?
C01C H01D 0.9900 . ?
F01D C01K 1.286(8) . ?
C01G H01E 0.9800 . ?
C01G H01F 0.9800 . ?
C01G H01G 0.9800 . ?
C01H H01R 0.9500 . ?
C01H C01O 1.376(9) . ?
C01H C01S 1.359(9) . ?
C01J H01H 0.9800 . ?
C01J H01I 0.9800 . ?
C01J H01J 0.9800 . ?
C01L H01L 0.9500 . ?
C01M H01K 0.9800 . ?
C01M H01M 0.9800 . ?
C01M H01N 0.9800 . ?
C01N H01O 0.9800 . ?
C01N H01P 0.9800 . ?
C01N H01Q 0.9800 . ?
C01O C01P 1.395(9) . ?
C01O C01W 1.528(8) . ?
C01P H01S 0.9500 . ?
C01P C01T 1.363(10) . ?
C01R H01T 0.9500 . ?
C01R C01S 1.387(11) . ?
C01R C01T 1.372(12) . ?
C01S H01U 0.9500 . ?
C01T H01V 0.9500 . ?
C01W H01W 0.9800 . ?
C01W H01X 0.9800 . ?
C01W H01Y 0.9800 . ?
F1 C2 1.383(10) . ?
F2 C2 1.316(8) . ?
F3 C2 1.261(11) . ?
F4 C2 1.508(18) . ?
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 O2 N4 C00W -47.7(6) . . . . ?
Tb1 O2 N4 C01A 125.6(3) . . . . ?
Tb1 O6 C00V C00U 10.6(8) . . . . ?
Tb1 O6 C00V C014 -169.9(3) . . . . ?
Tb1 O5 C00Y C00U -16.3(8) . . . . ?
Tb1 O5 C00Y C015 163.1(3) . . . . ?
Tb1 O8 C00T C019 -19.1(8) . . . . ?
Tb1 O8 C00T C01K 161.0(4) . . . . ?
Tb1 O7 C017 C019 17.1(7) . . . . ?
Tb1 O7 C017 C01E -161.5(3) . . . . ?
Tb1 O4 C012 C01I 174.8(4) . . . . ?
Tb1 O4 C012 C01L -7.9(8) . . . . ?
Tb1 O3 C011 C01L 18.6(9) . . . . ?
Tb1 O3 C011 C2 -161.8(5) . . . . ?
Tb1 N2 C00R N1 170.5(3) . . . . ?
Tb1 N2 C00R C00W -7.2(6) . . . . ?
Tb1 N2 C00Z C00X -171.1(3) . . . . ?
O2 N4 C00W N3 175.8(4) . . . . ?
O2 N4 C00W C00R -2.0(7) . . . . ?
O2 N4 C01A C016 172.8(4) . . . . ?
O2 N4 C01A C01G 51.1(5) . . . . ?
O2 N4 C01A C01J -66.9(5) . . . . ?
O6 C00V C014 F004 -179.1(5) . . . . ?
O6 C00V C014 F00B 60.7(6) . . . . ?
O6 C00V C014 F00O -57.5(6) . . . . ?
O5 C00Y C015 F00C 29.2(8) . . . . ?
O5 C00Y C015 F00S 148.6(5) . . . . ?
O5 C00Y C015 F013 -98.7(7) . . . . ?
O8 C00T C019 C017 -0.8(8) . . . . ?
O8 C00T C01K F00E 162.5(5) . . . . ?
O8 C00T C01K F00Q 42.2(8) . . . . ?
O8 C00T C01K F01D -77.2(7) . . . . ?
O7 C017 C019 C00T 1.4(8) . . . . ?
O7 C017 C01E F00A -55.3(6) . . . . ?
O7 C017 C01E F00F -177.5(5) . . . . ?
O7 C017 C01E F00G 62.3(6) . . . . ?
O4 C012 C01I F00H -166.2(5) . . . . ?
O4 C012 C01I F00L -45.2(7) . . . . ?
O4 C012 C01I F00N 73.4(6) . . . . ?
O4 C012 C01L C011 -7.7(9) . . . . ?
O3 C011 C01L C012 1.9(9) . . . . ?
O3 C011 C2 F1 -95.7(7) . . . . ?
O3 C011 C2 F2 162.6(7) . . . . ?
O3 C011 C2 F3 9.7(11) . . . . ?
O3 C011 C2 F4 77.8(10) . . . . ?
N2 C00R C00W N3 -148.1(5) . . . . ?
N2 C00R C00W N4 29.3(7) . . . . ?
O1 N3 C00W N4 -172.3(4) . . . . ?
O1 N3 C00W C00R 5.4(8) . . . . ?
O1 N3 C016 C01A 165.0(4) . . . . ?
O1 N3 C016 C01M -75.5(6) . . . . ?
O1 N3 C016 C01N 42.9(6) . . . . ?
N3 C016 C01A N4 17.1(4) . . . . ?
N3 C016 C01A C01G 134.6(4) . . . . ?
N3 C016 C01A C01J -98.0(4) . . . . ?
N1 C00R C00W N3 34.7(8) . . . . ?
N1 C00R C00W N4 -148.0(5) . . . . ?
N1 C00X C00Z N2 -0.7(6) . . . . ?
N1 C01B C01C C01C -174.8(5) . . . 5_656 ?
C00R N2 C00Z C00X 1.3(5) . . . . ?
C00R N1 C00X C00Z -0.1(5) . . . . ?
C00R N1 C01B C01C -114.7(5) . . . . ?
C00U C00V C014 F004 0.4(7) . . . . ?
C00U C00V C014 F00B -119.7(5) . . . . ?
C00U C00V C014 F00O 122.1(5) . . . . ?
C00U C00Y C015 F00C -151.4(6) . . . . ?
C00U C00Y C015 F00S -32.0(7) . . . . ?
C00U C00Y C015 F013 80.8(7) . . . . ?
C00V C00U C00Y O5 2.3(8) . . . . ?
C00V C00U C00Y C015 -177.1(5) . . . . ?
C00W N3 C016 C01A -18.0(5) . . . . ?
C00W N3 C016 C01M 101.5(5) . . . . ?
C00W N3 C016 C01N -140.0(4) . . . . ?
C00W N4 C01A C016 -13.0(5) . . . . ?
C00W N4 C01A C01G -134.7(4) . . . . ?
C00W N4 C01A C01J 107.3(4) . . . . ?
C00X N1 C00R N2 1.0(5) . . . . ?
C00X N1 C00R C00W 178.5(4) . . . . ?
C00X N1 C01B C01C 70.2(6) . . . . ?
C00Y C00U C00V O6 0.4(8) . . . . ?
C00Y C00U C00V C014 -179.1(5) . . . . ?
C00Z N2 C00R N1 -1.4(5) . . . . ?
C00Z N2 C00R C00W -179.1(4) . . . . ?
C016 N3 C00W N4 10.8(5) . . . . ?
C016 N3 C00W C00R -171.5(4) . . . . ?
C019 C00T C01K F00E -17.4(8) . . . . ?
C019 C00T C01K F00Q -137.7(6) . . . . ?
C019 C00T C01K F01D 102.9(7) . . . . ?
C019 C017 C01E F00A 126.0(5) . . . . ?
C019 C017 C01E F00F 3.7(7) . . . . ?
C019 C017 C01E F00G -116.4(5) . . . . ?
C01A N4 C00W N3 2.1(5) . . . . ?
C01A N4 C00W C00R -175.7(4) . . . . ?
C01B N1 C00R N2 -174.7(4) . . . . ?
C01B N1 C00R C00W 2.8(8) . . . . ?
C01B N1 C00X C00Z 176.0(4) . . . . ?
C01E C017 C019 C00T 180.0(5) . . . . ?
C01H C01O C01P C01T -1.2(9) . . . . ?
C01I C012 C01L C011 169.5(5) . . . . ?
C01K C00T C019 C017 179.1(5) . . . . ?
C01L C011 C2 F1 84.0(7) . . . . ?
C01L C011 C2 F2 -17.7(10) . . . . ?
C01L C011 C2 F3 -170.6(8) . . . . ?
C01L C011 C2 F4 -102.5(10) . . . . ?
C01L C012 C01I F00H 16.2(8) . . . . ?
C01L C012 C01I F00L 137.2(5) . . . . ?
C01L C012 C01I F00N -104.1(6) . . . . ?
C01M C016 C01A N4 -95.5(4) . . . . ?
C01M C016 C01A C01G 22.1(6) . . . . ?
C01M C016 C01A C01J 149.4(4) . . . . ?
C01N C016 C01A N4 133.9(4) . . . . ?
C01N C016 C01A C01G -108.5(5) . . . . ?
C01N C016 C01A C01J 18.8(6) . . . . ?
C01O C01H C01S C01R 0.5(9) . . . . ?
C01O C01P C01T C01R 0.1(10) . . . . ?
C01S C01H C01O C01P 0.9(9) . . . . ?
C01S C01H C01O C01W -178.7(6) . . . . ?
C01S C01R C01T C01P 1.3(10) . . . . ?
C01T C01R C01S C01H -1.6(10) . . . . ?
C01W C01O C01P C01T 178.4(6) . . . . ?
C2 C011 C01L C012 -177.8(6) . . . . ?
