#------------------------------------------------------------------------------
#$Date: 2023-09-22 01:54:19 +0300 (Fri, 22 Sep 2023) $
#$Revision: 286454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713998.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_7713998
loop_
_publ_author_name
'Ahmed, Toushique'
'Chakraborty, Amit'
'Paul, Animesh'
'Baitalik, Sujoy'
_publ_section_title
;
 Synthesis, characterization, luminescence properties and deciphering the
 role of a terpyridyl-imidazole based ligand in the dissimilar
 luminescence sensitization of ternary lanthanide(iii)
 tris-(β-diketonate) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01701J
_journal_year                    2023
_chemical_formula_moiety         '(C52 H34 F6 N5 O5 S2 Tb), (Cl)'
_chemical_formula_sum            'C52 H34 Cl F6 N5 O5 S2 Tb'
_chemical_formula_weight         1181.34
_chemical_melting_point          465
_chemical_name_systematic        Monoclinic
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-06
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.01.27 svn.rdd5efbe3 for OlexSys, GUI svn.r6708)
;
_audit_update_record
;
2023-04-10 deposited with the CCDC.	2023-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.586(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9321(3)
_cell_length_b                   25.1480(7)
_cell_length_c                   40.0049(11)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    108.0
_cell_measurement_theta_max      47.79
_cell_measurement_theta_min      3.52
_cell_volume                     10976.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      108.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1652
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            117779
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.412
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    8.086
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             4712
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.854
_refine_diff_density_min         -2.594
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9791
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.1276
_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)+(0.0690P)²+413.4437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8236
_reflns_number_total             9791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01701j2.cif
_cod_data_source_block           17_a
_cod_original_formula_sum        'C52 H34 Cl F6 N5 O5 S2 Tb '
_cod_database_code               7713998
_shelx_shelxl_version_number     2016/4
_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   0.530
_shelx_estimated_absorpt_t_min   0.358
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Tb1-H5A \\sim Tb1-H5B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F6) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq: with sigma of 0.06 and sigma for terminal atoms of 0.002
Uanis(F5) = Uanis(C44)
Uanis(C8) = Uanis(C16)
4.a Free rotating group:
 O5(H5A,H5B)
4.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B)
4.c Aromatic/amide H refined with riding coordinates:
 N5(H5), C7(H7), C50(H50), C9(H9), C4(H4), C42(H42), C21(H21), C2(H2),
 C18(H18), C20(H20), C37(H37), C29(H29), C38(H38), C3(H3), C15(H15), C1(H1),
 C17(H17), C39(H39), C33(H33), C12(H12), C36(H36), C26(H26), C28(H28), C46(H46),
  C35(H35), C14(H14), C34(H34), C13(H13), C45(H45), C27(H27)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.75203(6) 0.40469(3) 0.60821(2) 0.0312(2) Uani 1 1 d D . . . .
S2 S 0.7107(3) 0.52980(14) 0.50982(8) 0.0454(8) Uani 1 1 d . . . . .
S1 S 0.9595(7) 0.5851(2) 0.59477(17) 0.120(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1202(8) 0.1464(4) 0.7776(2) 0.158(3) Uani 1 1 d . . . . .
O4 O 0.8890(8) 0.4751(4) 0.5971(2) 0.041(2) Uani 1 1 d . . . . .
O3 O 0.8984(7) 0.3698(3) 0.5765(2) 0.036(2) Uani 1 1 d . . . . .
O5 O 0.8588(8) 0.4241(3) 0.6590(2) 0.039(2) Uani 1 1 d G . . . .
H5A H 0.914300 0.402161 0.667211 0.058 Uiso 1 1 d DG U . . .
H5B H 0.891481 0.455457 0.662072 0.058 Uiso 1 1 d DG U . . .
O2 O 0.6877(7) 0.4459(3) 0.5577(2) 0.0349(19) Uani 1 1 d . . . . .
O1 O 0.6155(8) 0.3482(4) 0.5790(2) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.6092(8) 0.3818(3) 0.6526(2) 0.0233(19) Uani 1 1 d . . . . .
N4 N 0.0180(9) 0.3442(5) 0.8095(2) 0.039(3) Uani 1 1 d . . . . .
N1 N 0.7734(9) 0.3111(4) 0.6312(3) 0.034(2) Uani 1 1 d . . . . .
F1 F 0.9329(10) 0.3237(4) 0.5153(3) 0.087(3) Uani 1 1 d . . . . .
F2 F 1.0803(10) 0.3111(4) 0.5511(3) 0.091(3) Uani 1 1 d . . . . .
N5 N 0.0192(9) 0.2585(5) 0.7959(2) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.040521 0.228305 0.786771 0.051 Uiso 1 1 calc R U . . .
F3 F 1.0965(9) 0.3686(4) 0.5113(3) 0.086(3) Uani 1 1 d . . . . .
N3 N 0.6207(9) 0.4794(4) 0.6260(2) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.5223(10) 0.3170(5) 0.6888(3) 0.032(3) Uani 1 1 d . . . . .
H7 H 0.518977 0.281054 0.696106 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4483(10) 0.3553(5) 0.7020(3) 0.0294(18) Uani 1 1 d . U . . .
C40 C 0.6493(12) 0.4672(5) 0.5009(3) 0.039(3) Uani 1 1 d . . . . .
C50 C 0.9969(11) 0.4432(5) 0.5517(3) 0.039(3) Uani 1 1 d . . . . .
H50 H 1.042449 0.452698 0.533176 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1700(10) 0.3183(5) 0.7696(2) 0.031(3) Uani 1 1 d . . . . .
C9 C 0.4537(11) 0.4058(5) 0.6894(3) 0.038(3) Uani 1 1 d . . . . .
H9 H 0.401032 0.432563 0.697117 0.045 Uiso 1 1 calc R U . . .
C43 C 0.5980(11) 0.3401(5) 0.5474(3) 0.037(3) Uani 1 1 d . . . . .
C4 C 0.6784(11) 0.2371(5) 0.6582(3) 0.036(3) Uani 1 1 d . . . . .
H4 H 0.616422 0.224579 0.671855 0.043 Uiso 1 1 calc R U . . .
C42 C 0.6107(11) 0.3769(5) 0.5227(3) 0.040(3) Uani 1 1 d . . . . .
H42 H 0.591224 0.366886 0.500063 0.048 Uiso 1 1 calc R U . . .
C23 C -0.0752(11) 0.2673(6) 0.8176(3) 0.042(3) Uani 1 1 d . . . . .
C21 C 0.3287(11) 0.2900(5) 0.7344(3) 0.037(3) Uani 1 1 d . . . . .
H21 H 0.374748 0.262140 0.725186 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8464(12) 0.2201(5) 0.6245(3) 0.038(3) Uani 1 1 d . . . . .
H2 H 0.901300 0.196481 0.614455 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0688(11) 0.3061(5) 0.7922(3) 0.033(3) Uani 1 1 d . . . . .
C18 C 0.2033(13) 0.3709(5) 0.7640(3) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.164959 0.399151 0.775158 0.054 Uiso 1 1 calc R U . . .
C30 C -0.2471(13) 0.3065(8) 0.8598(3) 0.055(4) Uani 1 1 d . . . . .
C41 C 0.6514(10) 0.4290(5) 0.5296(3) 0.034(3) Uani 1 1 d . . . . .
F4 F 0.5258(19) 0.2772(4) 0.5079(3) 0.168(8) Uani 1 1 d . . . . .
C5 C 0.6903(11) 0.2910(5) 0.6514(3) 0.033(3) Uani 1 1 d . . . . .
C20 C 0.2349(12) 0.2774(5) 0.7558(3) 0.035(3) Uani 1 1 d . . . . .
H20 H 0.216571 0.241351 0.760567 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6024(10) 0.3323(4) 0.6644(2) 0.026(2) Uani 1 1 d . . . . .
C37 C 0.6742(12) 0.5492(5) 0.4695(3) 0.043(3) Uani 1 1 d . . . . .
H37 H 0.691155 0.583530 0.461053 0.051 Uiso 1 1 calc R U . . .
C29 C -0.3304(10) 0.3269(6) 0.8826(3) 0.044(3) Uani 1 1 d . . . . .
H29 H -0.388866 0.304457 0.892066 0.053 Uiso 1 1 calc R U . . .
C49 C 0.9615(12) 0.4838(5) 0.5736(3) 0.042(3) Uani 1 1 d . . . . .
C10 C 0.5371(10) 0.4186(4) 0.6647(3) 0.029(3) Uani 1 1 d . . . . .
C48 C 1.0096(11) 0.5364(5) 0.5703(3) 0.037(3) Uani 1 1 d . . . . .
C38 C 0.6185(12) 0.5103(5) 0.4511(3) 0.041(3) Uani 1 1 d . . . . .
H38 H 0.592560 0.514961 0.428136 0.049 Uiso 1 1 calc R U . . .
C3 C 0.7598(13) 0.2022(5) 0.6445(4) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.754746 0.165276 0.649247 0.056 Uiso 1 1 calc R U . . .
C15 C 0.6300(12) 0.5267(4) 0.6130(3) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.682589 0.531343 0.595222 0.046 Uiso 1 1 calc R U . . .
F6 F 0.4937(15) 0.2614(7) 0.5596(4) 0.136(5) Uani 1 1 d . U . . .
C1 C 0.8511(11) 0.2749(5) 0.6192(3) 0.042(3) Uani 1 1 d . . . . .
H1 H 0.914263 0.287923 0.606156 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2910(13) 0.3810(6) 0.7426(3) 0.048(4) Uani 1 1 d . . . . .
H17 H 0.309765 0.417128 0.738248 0.058 Uiso 1 1 calc R U . . .
C32 C -0.1649(13) 0.2295(6) 0.8272(4) 0.052(4) Uani 1 1 d . . . . .
C16 C 0.3549(10) 0.3426(5) 0.7265(3) 0.0294(18) Uani 1 1 d . . . . .
C51 C 0.9688(11) 0.3916(4) 0.5561(3) 0.037(3) Uani 1 1 d . . . . .
C39 C 0.6018(12) 0.4624(6) 0.4682(3) 0.048(4) Uani 1 1 d . . . . .
H39 H 0.563725 0.431440 0.458709 0.057 Uiso 1 1 calc R U . . .
C24 C -0.0726(12) 0.3195(6) 0.8266(3) 0.045(3) Uani 1 1 d . . . . .
C47 C 1.0973(12) 0.5564(5) 0.5486(3) 0.042(3) Uani 1 1 d . . . . .
H47A H 1.174719 0.536155 0.551940 0.050 Uiso 1 1 calc R U . . .
H47B H 1.066113 0.552203 0.524993 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5454(11) 0.4718(5) 0.6510(3) 0.040(3) Uani 1 1 d . . . . .
C25 C -0.1558(13) 0.3399(6) 0.8486(3) 0.044(3) Uani 1 1 d . . . . .
C31 C -0.2504(13) 0.2522(8) 0.8493(3) 0.064(5) Uani 1 1 d . . . . .
C33 C -0.1691(16) 0.1792(7) 0.8163(4) 0.066(5) Uani 1 1 d . . . . .
H33 H -0.103982 0.165960 0.804057 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4793(16) 0.5156(5) 0.6622(4) 0.062(5) Uani 1 1 d . . . . .
H12 H 0.424620 0.510579 0.679437 0.075 Uiso 1 1 calc R U . . .
C36 C -0.3486(14) 0.2163(8) 0.8557(4) 0.068(5) Uani 1 1 d . . . . .
H36 H -0.411658 0.228016 0.869207 0.082 Uiso 1 1 calc R U . . .
C26 C -0.1536(13) 0.3912(8) 0.8585(4) 0.063(5) Uani 1 1 d . . . . .
H26 H -0.090721 0.413305 0.850820 0.075 Uiso 1 1 calc R U . . .
C28 C -0.3237(13) 0.3797(8) 0.8903(4) 0.059(4) Uani 1 1 d . . . . .
H28 H -0.383363 0.393510 0.904286 0.071 Uiso 1 1 calc R U . . .
C46 C 1.1185(17) 0.6096(6) 0.5556(5) 0.077(6) Uani 1 1 d . . . . .
H46 H 1.175490 0.630024 0.544042 0.093 Uiso 1 1 calc R U . . .
C35 C -0.3544(18) 0.1663(7) 0.8430(6) 0.098(8) Uani 1 1 d . . . . .
H35 H -0.421573 0.144736 0.848530 0.117 Uiso 1 1 calc R U . . .
C52 C 1.0219(15) 0.3490(7) 0.5335(4) 0.060(4) Uani 1 1 d . . . . .
F5 F 0.6417(18) 0.2508(5) 0.5441(4) 0.155(6) Uani 1 1 d . . . . .
C14 C 0.5680(14) 0.5700(5) 0.6238(4) 0.052(4) Uani 1 1 d . . . . .
H14 H 0.578316 0.603722 0.613655 0.062 Uiso 1 1 calc R U . . .
C34 C -0.2700(18) 0.1444(8) 0.8228(5) 0.084(6) Uani 1 1 d . . . . .
H34 H -0.277544 0.109465 0.813935 0.101 Uiso 1 1 calc R U . . .
C44 C 0.544(4) 0.2889(9) 0.5377(10) 0.155(6) Uani 1 1 d . . . . .
C13 C 0.4915(18) 0.5647(6) 0.6491(5) 0.075(6) Uani 1 1 d . . . . .
H13 H 0.448281 0.594300 0.657206 0.090 Uiso 1 1 calc R U . . .
C45 C 1.0557(18) 0.6297(6) 0.5788(5) 0.081(6) Uani 1 1 d . . . . .
H45 H 1.062812 0.665526 0.586154 0.097 Uiso 1 1 calc R U . . .
C27 C -0.2378(14) 0.4146(9) 0.8796(4) 0.074(6) Uani 1 1 d . . . . .
H27 H -0.235151 0.451038 0.885826 0.088 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 N2 136.9(3) . . ?
O4 Tb1 N1 135.6(3) . . ?
O4 Tb1 N3 82.7(3) . . ?
O3 Tb1 O4 73.2(3) . . ?
O3 Tb1 O5 103.6(3) . . ?
O3 Tb1 O2 82.8(3) . . ?
O3 Tb1 O1 86.3(3) . . ?
O3 Tb1 N2 142.8(3) . . ?
O3 Tb1 N1 78.0(3) . . ?
O3 Tb1 N3 152.3(3) . . ?
O5 Tb1 O4 73.7(3) . . ?
O5 Tb1 O2 140.0(3) . . ?
O5 Tb1 N2 74.4(3) . . ?
O5 Tb1 N1 81.3(3) . . ?
O5 Tb1 N3 81.9(3) . . ?
O2 Tb1 O4 70.6(3) . . ?
O2 Tb1 N2 123.2(3) . . ?
O2 Tb1 N1 137.8(3) . . ?
O2 Tb1 N3 76.4(3) . . ?
O1 Tb1 O4 139.0(3) . . ?
O1 Tb1 O5 146.9(3) . . ?
O1 Tb1 O2 71.8(3) . . ?
O1 Tb1 N2 78.9(3) . . ?
O1 Tb1 N1 69.8(3) . . ?
O1 Tb1 N3 104.0(3) . . ?
N2 Tb1 N1 65.0(3) . . ?
N3 Tb1 N2 64.9(3) . . ?
N3 Tb1 N1 129.7(3) . . ?
C37 S2 C40 90.1(6) . . ?
C48 S1 C45 91.8(8) . . ?
C49 O4 Tb1 133.3(8) . . ?
C51 O3 Tb1 131.3(7) . . ?
Tb1 O5 H5A 119.8 . . ?
Tb1 O5 H5B 119.5 . . ?
H5A O5 H5B 104.5 . . ?
C41 O2 Tb1 133.7(8) . . ?
C43 O1 Tb1 130.2(7) . . ?
C6 N2 Tb1 121.1(7) . . ?
C10 N2 Tb1 120.7(7) . . ?
C10 N2 C6 118.2(9) . . ?
C22 N4 C24 105.7(11) . . ?
C5 N1 Tb1 120.9(7) . . ?
C1 N1 Tb1 122.9(8) . . ?
C1 N1 C5 114.9(11) . . ?
C23 N5 H5 127.9 . . ?
C22 N5 H5 127.9 . . ?
C22 N5 C23 104.3(11) . . ?
C15 N3 Tb1 120.9(7) . . ?
C15 N3 C11 119.4(10) . . ?
C11 N3 Tb1 119.5(8) . . ?
C8 C7 H7 120.8 . . ?
C8 C7 C6 118.5(11) . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C16 122.7(11) . . ?
C9 C8 C7 117.8(10) . . ?
C9 C8 C16 119.2(10) . . ?
C41 C40 S2 116.0(9) . . ?
C39 C40 S2 112.9(10) . . ?
C39 C40 C41 131.0(13) . . ?
C49 C50 H50 118.6 . . ?
C51 C50 H50 118.6 . . ?
C51 C50 C49 122.8(11) . . ?
C18 C19 C22 120.0(10) . . ?
C20 C19 C22 120.2(11) . . ?
C20 C19 C18 119.7(10) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(11) . . ?
C10 C9 H9 119.7 . . ?
O1 C43 C42 126.1(11) . . ?
O1 C43 C44 115.8(18) . . ?
C42 C43 C44 117.6(19) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.0(11) . . ?
C43 C42 H42 118.8 . . ?
C43 C42 C41 122.3(12) . . ?
C41 C42 H42 118.8 . . ?
N5 C23 C32 126.9(14) . . ?
C24 C23 N5 108.2(11) . . ?
C24 C23 C32 124.8(13) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C16 C21 C20 121.2(11) . . ?
C3 C2 H2 121.6 . . ?
C3 C2 C1 116.7(11) . . ?
C1 C2 H2 121.6 . . ?
N4 C22 N5 114.1(11) . . ?
N4 C22 C19 121.0(11) . . ?
N5 C22 C19 124.9(11) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 C19 118.9(12) . . ?
C17 C18 H18 120.5 . . ?
C29 C30 C31 121.8(14) . . ?
C25 C30 C29 119.1(16) . . ?
C25 C30 C31 119.0(13) . . ?
O2 C41 C40 117.5(12) . . ?
O2 C41 C42 125.1(11) . . ?
C42 C41 C40 117.4(11) . . ?
N1 C5 C4 123.7(10) . . ?
N1 C5 C6 114.2(10) . . ?
C4 C5 C6 121.9(10) . . ?
C19 C20 C21 119.0(11) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
N2 C6 C7 123.6(10) . . ?
N2 C6 C5 117.6(9) . . ?
C7 C6 C5 118.7(10) . . ?
S2 C37 H37 123.8 . . ?
C38 C37 S2 112.4(10) . . ?
C38 C37 H37 123.8 . . ?
C30 C29 H29 121.0 . . ?
C28 C29 C30 118.0(14) . . ?
C28 C29 H29 121.0 . . ?
O4 C49 C50 122.4(12) . . ?
O4 C49 C48 118.0(12) . . ?
C50 C49 C48 119.6(12) . . ?
N2 C10 C9 121.2(11) . . ?
N2 C10 C11 116.8(10) . . ?
C9 C10 C11 122.0(10) . . ?
C49 C48 S1 119.0(10) . . ?
C47 C48 S1 110.7(9) . . ?
C47 C48 C49 130.3(12) . . ?
C37 C38 H38 122.4 . . ?
C37 C38 C39 115.1(12) . . ?
C39 C38 H38 122.4 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.8(12) . . ?
C2 C3 H3 119.6 . . ?
N3 C15 H15 118.4 . . ?
N3 C15 C14 123.3(11) . . ?
C14 C15 H15 118.4 . . ?
N1 C1 C2 125.6(12) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C18 C17 H17 117.7 . . ?
C18 C17 C16 124.5(14) . . ?
C16 C17 H17 117.7 . . ?
C23 C32 C31 112.4(15) . . ?
C33 C32 C23 123.4(15) . . ?
C33 C32 C31 124.2(15) . . ?
C21 C16 C8 120.7(10) . . ?
C17 C16 C8 123.0(11) . . ?
C17 C16 C21 116.3(11) . . ?
O3 C51 C50 130.4(11) . . ?
O3 C51 C52 109.9(10) . . ?
C50 C51 C52 119.7(11) . . ?
C40 C39 C38 109.5(13) . . ?
C40 C39 H39 125.2 . . ?
C38 C39 H39 125.2 . . ?
N4 C24 C25 131.1(14) . . ?
C23 C24 N4 107.7(12) . . ?
C23 C24 C25 121.1(13) . . ?
C48 C47 H47A 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
C46 C47 C48 109.2(12) . . ?
C46 C47 H47A 109.8 . . ?
C46 C47 H47B 109.8 . . ?
N3 C11 C10 117.9(10) . . ?
N3 C11 C12 118.3(12) . . ?
C12 C11 C10 123.8(11) . . ?
C30 C25 C24 119.0(14) . . ?
C26 C25 C30 118.6(13) . . ?
C26 C25 C24 122.3(13) . . ?
C30 C31 C32 123.5(14) . . ?
C30 C31 C36 123.7(15) . . ?
C36 C31 C32 112.2(18) . . ?
C32 C33 H33 119.1 . . ?
C32 C33 C34 121.7(17) . . ?
C34 C33 H33 119.1 . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(14) . . ?
C13 C12 H12 119.1 . . ?
C31 C36 H36 118.8 . . ?
C35 C36 C31 122.4(17) . . ?
C35 C36 H36 118.8 . . ?
C25 C26 H26 117.6 . . ?
C25 C26 C27 124.9(16) . . ?
C27 C26 H26 117.6 . . ?
C29 C28 H28 117.3 . . ?
C29 C28 C27 125.3(15) . . ?
C27 C28 H28 117.3 . . ?
C47 C46 H46 122.2 . . ?
C45 C46 C47 115.7(16) . . ?
C45 C46 H46 122.2 . . ?
C36 C35 H35 117.6 . . ?
C36 C35 C34 124.9(17) . . ?
C34 C35 H35 117.6 . . ?
F1 C52 C51 111.3(13) . . ?
F2 C52 F1 104.8(14) . . ?
F2 C52 F3 108.9(14) . . ?
F2 C52 C51 112.0(13) . . ?
F3 C52 F1 105.4(14) . . ?
F3 C52 C51 113.8(13) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 C15 119.8(13) . . ?
C13 C14 H14 120.1 . . ?
C33 C34 H34 122.9 . . ?
C35 C34 C33 114.2(19) . . ?
C35 C34 H34 122.9 . . ?
F4 C44 C43 120(3) . . ?
F4 C44 F6 119(2) . . ?
F4 C44 F5 95(3) . . ?
F6 C44 C43 119(3) . . ?
F6 C44 F5 82(2) . . ?
F5 C44 C43 105(2) . . ?
C12 C13 C14 117.3(14) . . ?
C12 C13 H13 121.3 . . ?
C14 C13 H13 121.3 . . ?
S1 C45 H45 123.7 . . ?
C46 C45 S1 112.5(12) . . ?
C46 C45 H45 123.7 . . ?
C26 C27 H27 123.1 . . ?
C28 C27 C26 113.9(18) . . ?
C28 C27 H27 123.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O4 2.378(8) . ?
Tb1 O3 2.279(7) . ?
Tb1 O5 2.330(9) . ?
Tb1 O2 2.340(8) . ?
Tb1 O1 2.322(9) . ?
Tb1 N2 2.503(8) . ?
Tb1 N1 2.533(10) . ?
Tb1 N3 2.495(9) . ?
S2 C40 1.739(14) . ?
S2 C37 1.708(13) . ?
S1 C48 1.680(13) . ?
S1 C45 1.689(19) . ?
O4 C49 1.288(15) . ?
O3 C51 1.280(13) . ?
O5 H5A 0.8700 . ?
O5 H5B 0.8704 . ?
O2 C41 1.246(14) . ?
O1 C43 1.283(15) . ?
N2 C6 1.335(14) . ?
N2 C10 1.327(13) . ?
N4 C22 1.322(15) . ?
N4 C24 1.387(16) . ?
N1 C5 1.352(15) . ?
N1 C1 1.352(15) . ?
F1 C52 1.339(19) . ?
F2 C52 1.33(2) . ?
N5 H5 0.8800 . ?
N5 C23 1.408(15) . ?
N5 C22 1.325(16) . ?
F3 C52 1.338(16) . ?
N3 C15 1.304(14) . ?
N3 C11 1.348(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(15) . ?
C7 C6 1.407(16) . ?
C8 C9 1.370(17) . ?
C8 C16 1.494(14) . ?
C40 C41 1.493(17) . ?
C40 C39 1.385(18) . ?
C50 H50 0.9500 . ?
C50 C49 1.413(18) . ?
C50 C51 1.347(17) . ?
C19 C22 1.503(15) . ?
C19 C18 1.392(18) . ?
C19 C20 1.386(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.420(16) . ?
C43 C42 1.368(17) . ?
C43 C44 1.46(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(17) . ?
C4 C3 1.387(17) . ?
C42 H42 0.9500 . ?
C42 C41 1.406(18) . ?
C23 C32 1.436(19) . ?
C23 C24 1.36(2) . ?
C21 H21 0.9500 . ?
C21 C20 1.412(16) . ?
C21 C16 1.393(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.356(18) . ?
C2 C1 1.396(17) . ?
C18 H18 0.9500 . ?
C18 C17 1.351(17) . ?
C30 C29 1.422(18) . ?
C30 C25 1.40(2) . ?
C30 C31 1.43(2) . ?
F4 C44 1.23(3) . ?
C5 C6 1.528(15) . ?
C20 H20 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.347(18) . ?
C29 H29 0.9500 . ?
C29 C28 1.37(2) . ?
C49 C48 1.433(17) . ?
C10 C11 1.450(17) . ?
C48 C47 1.424(16) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(18) . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.366(17) . ?
F6 C44 1.27(3) . ?
C1 H1 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.375(17) . ?
C32 C31 1.45(2) . ?
C32 C33 1.34(2) . ?
C51 C52 1.538(18) . ?
C39 H39 0.9500 . ?
C24 C25 1.401(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.38(2) . ?
C11 C12 1.407(18) . ?
C25 C26 1.35(2) . ?
C31 C36 1.44(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.44(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.35(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.35(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.41(2) . ?
C28 H28 0.9500 . ?
C28 C27 1.37(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.29(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.38(3) . ?
F5 C44 1.45(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.36(2) . ?
C34 H34 0.9500 . ?
C13 H13 0.9500 . ?
C45 H45 0.9500 . ?
C27 H27 0.9500 . ?
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 O4 C49 C50 -16(2) . . . . ?
Tb1 O4 C49 C48 165.3(9) . . . . ?
Tb1 O3 C51 C50 15(2) . . . . ?
Tb1 O3 C51 C52 -162.8(10) . . . . ?
Tb1 O2 C41 C40 -164.3(8) . . . . ?
Tb1 O2 C41 C42 16.6(17) . . . . ?
Tb1 O1 C43 C42 -32.5(18) . . . . ?
Tb1 O1 C43 C44 156.4(18) . . . . ?
Tb1 N2 C6 C7 -178.7(8) . . . . ?
Tb1 N2 C6 C5 3.6(13) . . . . ?
Tb1 N2 C10 C9 178.5(8) . . . . ?
Tb1 N2 C10 C11 0.3(14) . . . . ?
Tb1 N1 C5 C4 163.6(9) . . . . ?
Tb1 N1 C5 C6 -11.9(13) . . . . ?
Tb1 N1 C1 C2 -163.0(10) . . . . ?
Tb1 N3 C15 C14 -174.3(11) . . . . ?
Tb1 N3 C11 C10 -4.8(15) . . . . ?
Tb1 N3 C11 C12 175.3(11) . . . . ?
S2 C40 C41 O2 5.4(14) . . . . ?
S2 C40 C41 C42 -175.5(9) . . . . ?
S2 C40 C39 C38 0.7(14) . . . . ?
S2 C37 C38 C39 0.0(16) . . . . ?
S1 C48 C47 C46 2.8(17) . . . . ?
O4 C49 C48 S1 -5.5(18) . . . . ?
O4 C49 C48 C47 174.8(14) . . . . ?
O3 C51 C52 F1 60.9(18) . . . . ?
O3 C51 C52 F2 -56.1(17) . . . . ?
O3 C51 C52 F3 179.8(14) . . . . ?
O1 C43 C42 C41 3(2) . . . . ?
O1 C43 C44 F4 -178(3) . . . . ?
O1 C43 C44 F6 15(4) . . . . ?
O1 C43 C44 F5 -74(3) . . . . ?
N2 C10 C11 N3 3.0(17) . . . . ?
N2 C10 C11 C12 -177.1(14) . . . . ?
N4 C24 C25 C30 173.3(13) . . . . ?
N4 C24 C25 C26 -5(2) . . . . ?
N1 C5 C6 N2 5.4(15) . . . . ?
N1 C5 C6 C7 -172.4(10) . . . . ?
N5 C23 C32 C31 -178.7(12) . . . . ?
N5 C23 C32 C33 1(2) . . . . ?
N5 C23 C24 N4 3.2(14) . . . . ?
N5 C23 C24 C25 -179.4(11) . . . . ?
N3 C15 C14 C13 0(3) . . . . ?
N3 C11 C12 C13 -1(3) . . . . ?
C7 C8 C9 C10 -3.1(18) . . . . ?
C7 C8 C16 C21 -7.3(18) . . . . ?
C7 C8 C16 C17 172.4(12) . . . . ?
C8 C7 C6 N2 -1.6(17) . . . . ?
C8 C7 C6 C5 176.0(10) . . . . ?
C8 C9 C10 N2 2.2(18) . . . . ?
C8 C9 C10 C11 -179.7(12) . . . . ?
C40 S2 C37 C38 0.3(11) . . . . ?
C50 C49 C48 S1 176.0(11) . . . . ?
C50 C49 C48 C47 -4(2) . . . . ?
C50 C51 C52 F1 -117.3(15) . . . . ?
C50 C51 C52 F2 125.7(15) . . . . ?
C50 C51 C52 F3 2(2) . . . . ?
C19 C18 C17 C16 -3(2) . . . . ?
C9 C8 C16 C21 166.1(12) . . . . ?
C9 C8 C16 C17 -14.2(18) . . . . ?
C9 C10 C11 N3 -175.2(12) . . . . ?
C9 C10 C11 C12 5(2) . . . . ?
C43 C42 C41 O2 5(2) . . . . ?
C43 C42 C41 C40 -173.8(11) . . . . ?
C4 C5 C6 N2 -170.2(11) . . . . ?
C4 C5 C6 C7 12.1(17) . . . . ?
C42 C43 C44 F4 10(4) . . . . ?
C42 C43 C44 F6 -157(2) . . . . ?
C42 C43 C44 F5 114(2) . . . . ?
C23 N5 C22 N4 0.9(14) . . . . ?
C23 N5 C22 C19 -176.6(11) . . . . ?
C23 C32 C31 C30 1.2(19) . . . . ?
C23 C32 C31 C36 173.1(12) . . . . ?
C23 C32 C33 C34 -171.5(15) . . . . ?
C23 C24 C25 C30 -3(2) . . . . ?
C23 C24 C25 C26 178.5(13) . . . . ?
C22 N4 C24 C23 -2.6(14) . . . . ?
C22 N4 C24 C25 -179.7(14) . . . . ?
C22 N5 C23 C32 173.7(12) . . . . ?
C22 N5 C23 C24 -2.5(13) . . . . ?
C22 C19 C18 C17 -177.2(12) . . . . ?
C22 C19 C20 C21 179.3(11) . . . . ?
C18 C19 C22 N4 -6.5(18) . . . . ?
C18 C19 C22 N5 170.8(12) . . . . ?
C18 C19 C20 C21 -4.1(18) . . . . ?
C18 C17 C16 C8 177.9(13) . . . . ?
C18 C17 C16 C21 -2(2) . . . . ?
C30 C29 C28 C27 -4(2) . . . . ?
C30 C25 C26 C27 0(2) . . . . ?
C30 C31 C36 C35 174.4(18) . . . . ?
C41 C40 C39 C38 177.8(12) . . . . ?
C5 N1 C1 C2 4.2(19) . . . . ?
C5 C4 C3 C2 -2(2) . . . . ?
C20 C19 C22 N4 170.1(11) . . . . ?
C20 C19 C22 N5 -12.6(18) . . . . ?
C20 C19 C18 C17 6(2) . . . . ?
C20 C21 C16 C8 -175.7(11) . . . . ?
C20 C21 C16 C17 4.6(18) . . . . ?
C6 N2 C10 C9 -0.8(16) . . . . ?
C6 N2 C10 C11 -179.0(10) . . . . ?
C6 C7 C8 C9 2.8(17) . . . . ?
C6 C7 C8 C16 176.3(11) . . . . ?
C37 S2 C40 C41 -178.2(10) . . . . ?
C37 S2 C40 C39 -0.6(10) . . . . ?
C37 C38 C39 C40 -0.4(17) . . . . ?
C29 C30 C25 C24 178.9(12) . . . . ?
C29 C30 C25 C26 -3(2) . . . . ?
C29 C30 C31 C32 -177.9(13) . . . . ?
C29 C30 C31 C36 11(2) . . . . ?
C29 C28 C27 C26 1(2) . . . . ?
C49 C50 C51 O3 9(2) . . . . ?
C49 C50 C51 C52 -173.6(14) . . . . ?
C49 C48 C47 C46 -177.5(15) . . . . ?
C10 N2 C6 C7 0.6(16) . . . . ?
C10 N2 C6 C5 -177.1(10) . . . . ?
C10 C11 C12 C13 178.7(17) . . . . ?
C48 S1 C45 C46 2.3(18) . . . . ?
C48 C47 C46 C45 -1(2) . . . . ?
C3 C4 C5 N1 2.8(19) . . . . ?
C3 C4 C5 C6 177.9(11) . . . . ?
C3 C2 C1 N1 -3(2) . . . . ?
C15 N3 C11 C10 179.9(12) . . . . ?
C15 N3 C11 C12 0(2) . . . . ?
C15 C14 C13 C12 -1(3) . . . . ?
C1 N1 C5 C4 -3.9(18) . . . . ?
C1 N1 C5 C6 -179.4(10) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C32 C23 C24 N4 -173.1(12) . . . . ?
C32 C23 C24 C25 4(2) . . . . ?
C32 C31 C36 C35 3(2) . . . . ?
C32 C33 C34 C35 -5(3) . . . . ?
C16 C8 C9 C10 -176.8(11) . . . . ?
C16 C21 C20 C19 -1.4(18) . . . . ?
C51 C50 C49 O4 -8(2) . . . . ?
C51 C50 C49 C48 170.9(13) . . . . ?
C39 C40 C41 O2 -171.7(13) . . . . ?
C39 C40 C41 C42 7(2) . . . . ?
C24 N4 C22 N5 1.1(14) . . . . ?
C24 N4 C22 C19 178.6(10) . . . . ?
C24 C23 C32 C31 -3.1(19) . . . . ?
C24 C23 C32 C33 176.2(14) . . . . ?
C24 C25 C26 C27 177.6(15) . . . . ?
C47 C46 C45 S1 -1(3) . . . . ?
C11 N3 C15 C14 1(2) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
C25 C30 C29 C28 5(2) . . . . ?
C25 C30 C31 C32 -1(2) . . . . ?
C25 C30 C31 C36 -171.6(13) . . . . ?
C25 C26 C27 C28 2(2) . . . . ?
C31 C30 C29 C28 -177.6(13) . . . . ?
C31 C30 C25 C24 2(2) . . . . ?
C31 C30 C25 C26 179.8(13) . . . . ?
C31 C32 C33 C34 8(3) . . . . ?
C31 C36 C35 C34 -1(3) . . . . ?
C33 C32 C31 C30 -178.0(15) . . . . ?
C33 C32 C31 C36 -6(2) . . . . ?
C36 C35 C34 C33 1(3) . . . . ?
C44 C43 C42 C41 174(2) . . . . ?
C45 S1 C48 C49 177.4(12) . . . . ?
C45 S1 C48 C47 -2.9(13) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.223 -0.048 0.250 402.3 117.0 ?
2 -0.518 0.048 0.750 402.3 120.5 ?
3 0.250 0.250 0.500 212.3 34.8 ?
4 -0.250 0.250 0.000 212.3 34.8 ?
5 -0.576 0.452 0.250 402.3 117.0 ?
6 -0.365 0.548 0.750 402.3 120.5 ?
7 0.250 0.750 0.000 212.3 34.8 ?
8 -0.250 0.750 0.500 212.3 34.8 ?
