# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2298701'
loop_
_audit_author_name
_audit_author_address
'Asgar Ali'
;Jamia Millia Islamia New Delhi
India
;
_audit_update_record             
;
2023-09-30 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Tb(fod)3(bzi)
_chemical_name_common            Terbium-benzimidazole
_chemical_melting_point          ?
_chemical_formula_moiety         Tb(fod)3(bzi)
_chemical_formula_sum            'C37 H36 F21 N2 O6 Tb'
_chemical_formula_weight         1162.60

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'
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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.455(2)
_cell_length_b                   17.685(2)
_cell_length_c                   18.393(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.388(7)
_cell_angle_gamma                90
_cell_volume                     4680.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      67.24

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.047
_exptl_absorpt_coefficient_mu    8.603
_shelx_estimated_absorpt_T_min   0.515
_shelx_estimated_absorpt_T_max   0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5443
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71157
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.071
_diffrn_reflns_theta_max         68.592
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8591
_reflns_number_gt                6259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+11.4271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00043(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8591
_refine_ls_number_parameters     665
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.66993(2) 0.35678(2) 0.65844(2) 0.03746(15) Uani 1 1 d . . . . .
C1 C 1.0639(8) 0.3516(7) 0.6037(8) 0.100(3) Uani 1 1 d . . . . .
C2 C 0.9833(5) 0.3378(4) 0.6318(5) 0.0626(19) Uani 1 1 d . . . . .
C3 C 0.9082(5) 0.2823(4) 0.5854(5) 0.0623(19) Uani 1 1 d . . . . .
C4 C 0.8327(4) 0.2689(4) 0.6178(4) 0.0507(16) Uani 1 1 d . . . . .
C5 C 0.8336(5) 0.2032(4) 0.6578(5) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.881742 0.167529 0.664191 0.076 Uiso 1 1 calc R U . . .
C6 C 0.7656(5) 0.1870(4) 0.6899(5) 0.067(2) Uani 1 1 d . . . . .
C7 C 0.7681(5) 0.1111(5) 0.7317(6) 0.101(4) Uani 1 1 d D . . . .
C8A C 0.8589(18) 0.067(2) 0.752(3) 0.140(9) Uani 0.28(2) 1 d D U P A 1
H8A1 H 0.910344 0.097668 0.786669 0.210 Uiso 0.28(2) 1 calc R U P A 1
H8A2 H 0.854600 0.019946 0.778741 0.210 Uiso 0.28(2) 1 calc R U P A 1
H8A3 H 0.869971 0.055236 0.704238 0.210 Uiso 0.28(2) 1 calc R U P A 1
C9A C 0.752(3) 0.1347(19) 0.8062(17) 0.129(10) Uani 0.28(2) 1 d D U P A 1
H9A1 H 0.693020 0.162837 0.791787 0.193 Uiso 0.28(2) 1 calc R U P A 1
H9A2 H 0.748091 0.089455 0.835784 0.193 Uiso 0.28(2) 1 calc R U P A 1
H9A3 H 0.802887 0.166799 0.838359 0.193 Uiso 0.28(2) 1 calc R U P A 1
C10A C 0.685(2) 0.066(2) 0.678(2) 0.118(10) Uani 0.28(2) 1 d D U P A 1
H10A H 0.628177 0.095453 0.665771 0.176 Uiso 0.28(2) 1 calc R U P A 1
H10B H 0.694784 0.053814 0.629158 0.176 Uiso 0.28(2) 1 calc R U P A 1
H10C H 0.679414 0.018524 0.703661 0.176 Uiso 0.28(2) 1 calc R U P A 1
C8B C 0.734(3) 0.0443(13) 0.6770(16) 0.143(9) Uani 0.37(2) 1 d D U P A 2
H8B1 H 0.669690 0.053897 0.641354 0.214 Uiso 0.37(2) 1 calc R U P A 2
H8B2 H 0.773633 0.037256 0.646738 0.214 Uiso 0.37(2) 1 calc R U P A 2
H8B3 H 0.735001 -0.001422 0.707522 0.214 Uiso 0.37(2) 1 calc R U P A 2
C9B C 0.8683(11) 0.0963(15) 0.7878(17) 0.108(9) Uani 0.37(2) 1 d D U P A 2
H9B1 H 0.890368 0.139606 0.823043 0.163 Uiso 0.37(2) 1 calc R U P A 2
H9B2 H 0.869895 0.050677 0.818439 0.163 Uiso 0.37(2) 1 calc R U P A 2
H9B3 H 0.908526 0.089355 0.757655 0.163 Uiso 0.37(2) 1 calc R U P A 2
C10B C 0.708(2) 0.1200(16) 0.7817(18) 0.131(9) Uani 0.37(2) 1 d D U P A 2
H10D H 0.729757 0.163148 0.817111 0.197 Uiso 0.37(2) 1 calc R U P A 2
H10E H 0.642778 0.128615 0.747598 0.197 Uiso 0.37(2) 1 calc R U P A 2
H10F H 0.711516 0.073884 0.812353 0.197 Uiso 0.37(2) 1 calc R U P A 2
C8C C 0.8104(19) 0.0511(11) 0.6930(17) 0.125(8) Uani 0.357(14) 1 d D U P A 3
H8C1 H 0.775588 0.050582 0.636493 0.187 Uiso 0.357(14) 1 calc R U P A 3
H8C2 H 0.875519 0.063632 0.703169 0.187 Uiso 0.357(14) 1 calc R U P A 3
H8C3 H 0.806747 0.001130 0.714710 0.187 Uiso 0.357(14) 1 calc R U P A 3
C9C C 0.825(2) 0.1093(19) 0.8188(9) 0.132(9) Uani 0.357(14) 1 d D U P A 3
H9C1 H 0.888354 0.125656 0.828173 0.198 Uiso 0.357(14) 1 calc R U P A 3
H9C2 H 0.796501 0.143423 0.846001 0.198 Uiso 0.357(14) 1 calc R U P A 3
H9C3 H 0.825395 0.057713 0.838484 0.198 Uiso 0.357(14) 1 calc R U P A 3
C10C C 0.6689(11) 0.0856(15) 0.7178(18) 0.128(9) Uani 0.357(14) 1 d D U P A 3
H10G H 0.632041 0.086599 0.661730 0.192 Uiso 0.357(14) 1 calc R U P A 3
H10H H 0.669971 0.034012 0.737643 0.192 Uiso 0.357(14) 1 calc R U P A 3
H10I H 0.641077 0.119722 0.745161 0.192 Uiso 0.357(14) 1 calc R U P A 3
C11 C 0.8636(6) 0.6363(5) 0.6777(6) 0.081(3) Uani 1 1 d . . . . .
C12 C 0.7669(5) 0.6477(4) 0.6787(5) 0.065(2) Uani 1 1 d . . . . .
C13 C 0.7437(5) 0.6066(4) 0.7424(4) 0.0522(16) Uani 1 1 d . . . . .
C14 C 0.7549(4) 0.5206(3) 0.7441(3) 0.0422(14) Uani 1 1 d . . . . .
C15 C 0.8286(5) 0.4919(4) 0.8036(4) 0.0544(17) Uani 1 1 d . . . . .
H15 H 0.865030 0.525934 0.842805 0.065 Uiso 1 1 calc R U . . .
C16 C 0.8554(4) 0.4135(4) 0.8116(4) 0.0462(15) Uani 1 1 d . . . . .
C17 C 0.9429(5) 0.3906(4) 0.8809(4) 0.0521(16) Uani 1 1 d . . . . .
C18 C 1.0263(5) 0.4328(5) 0.8743(5) 0.076(2) Uani 1 1 d . . . . .
H18A H 1.016074 0.487463 0.875315 0.114 Uiso 1 1 calc R U . . .
H18B H 1.082665 0.418900 0.918307 0.114 Uiso 1 1 calc R U . . .
H18C H 1.033416 0.419147 0.825204 0.114 Uiso 1 1 calc R U . . .
C19 C 0.9293(6) 0.4122(5) 0.9567(4) 0.072(2) Uani 1 1 d . . . . .
H19A H 0.920900 0.467007 0.958122 0.109 Uiso 1 1 calc R U . . .
H19B H 0.874293 0.386388 0.959077 0.109 Uiso 1 1 calc R U . . .
H19C H 0.984176 0.396902 1.001511 0.109 Uiso 1 1 calc R U . . .
C20 C 0.9560(6) 0.3049(4) 0.8796(5) 0.076(2) Uani 1 1 d . . . . .
H20A H 0.901723 0.279360 0.883856 0.113 Uiso 1 1 calc R U . . .
H20B H 0.962630 0.290336 0.830491 0.113 Uiso 1 1 calc R U . . .
H20C H 1.011879 0.290088 0.923594 0.113 Uiso 1 1 calc R U . . .
C21 C 0.3180(10) 0.1157(7) 0.5161(7) 0.107(4) Uani 1 1 d . . . . .
C22 C 0.4026(6) 0.1567(5) 0.5753(5) 0.070(2) Uani 1 1 d . . . . .
C23 C 0.3846(5) 0.2387(4) 0.5917(4) 0.0569(18) Uani 1 1 d . . . . .
C24 C 0.4723(4) 0.2794(4) 0.6483(4) 0.0496(15) Uani 1 1 d . . . . .
C25 C 0.4874(5) 0.2797(4) 0.7264(4) 0.0534(16) Uani 1 1 d . . . . .
H25 H 0.446219 0.251959 0.744057 0.064 Uiso 1 1 calc R U . . .
C26 C 0.5616(5) 0.3196(4) 0.7818(4) 0.0490(15) Uani 1 1 d . . . . .
C27 C 0.5691(6) 0.3247(5) 0.8670(4) 0.065(2) Uani 1 1 d . . . . .
C28 C 0.5318(11) 0.2585(6) 0.8937(6) 0.143(6) Uani 1 1 d . . . . .
H28A H 0.469428 0.247220 0.856192 0.215 Uiso 1 1 calc R U . . .
H28B H 0.572545 0.214953 0.897723 0.215 Uiso 1 1 calc R U . . .
H28C H 0.528608 0.269068 0.944934 0.215 Uiso 1 1 calc R U . . .
C29 C 0.5091(12) 0.3929(8) 0.8710(7) 0.154(6) Uani 1 1 d . . . . .
H29A H 0.531908 0.438489 0.853591 0.231 Uiso 1 1 calc R U . . .
H29B H 0.444362 0.383740 0.837128 0.231 Uiso 1 1 calc R U . . .
H29C H 0.512716 0.399838 0.924937 0.231 Uiso 1 1 calc R U . . .
C30 C 0.6628(10) 0.3487(9) 0.9175(6) 0.156(7) Uani 1 1 d . . . . .
H30A H 0.681239 0.393073 0.894738 0.235 Uiso 1 1 calc R U . . .
H30B H 0.662917 0.361521 0.969402 0.235 Uiso 1 1 calc R U . . .
H30C H 0.706855 0.307406 0.922191 0.235 Uiso 1 1 calc R U . . .
C31 C 0.5075(4) 0.4061(3) 0.4816(3) 0.0399(13) Uani 1 1 d . . . . .
H31 H 0.463084 0.378552 0.495452 0.048 Uiso 1 1 calc R U . . .
C32 C 0.6367(4) 0.4551(3) 0.4838(3) 0.0401(13) Uani 1 1 d . . . . .
C33 C 0.7279(4) 0.4799(4) 0.5022(4) 0.0484(15) Uani 1 1 d . . . . .
H33 H 0.776339 0.463622 0.548440 0.058 Uiso 1 1 calc R U . . .
C34 C 0.7448(5) 0.5287(4) 0.4509(4) 0.0573(18) Uani 1 1 d . . . . .
H34 H 0.806340 0.546703 0.462570 0.069 Uiso 1 1 calc R U . . .
C35 C 0.6750(5) 0.5528(4) 0.3824(4) 0.0585(18) Uani 1 1 d . . . . .
H35 H 0.689931 0.586729 0.348706 0.070 Uiso 1 1 calc R U . . .
C36 C 0.5851(5) 0.5285(4) 0.3627(4) 0.0526(16) Uani 1 1 d . . . . .
H36 H 0.537461 0.544166 0.315670 0.063 Uiso 1 1 calc R U . . .
C37 C 0.5669(4) 0.4795(3) 0.4149(3) 0.0402(13) Uani 1 1 d . . . . .
N1 N 0.5974(3) 0.4090(3) 0.5252(3) 0.0376(11) Uani 1 1 d . . . . .
N2 N 0.4865(4) 0.4466(3) 0.4154(3) 0.0438(12) Uani 1 1 d . . . . .
H2N H 0.432(5) 0.451(4) 0.386(4) 0.053 Uiso 1 1 d . U . . .
O1 O 0.7752(3) 0.3234(2) 0.6041(2) 0.0475(10) Uani 1 1 d . . . . .
O2 O 0.7004(3) 0.2302(2) 0.6855(3) 0.0535(11) Uani 1 1 d . . . . .
O3 O 0.6938(3) 0.4865(2) 0.6873(2) 0.0393(9) Uani 1 1 d . . . . .
O4 O 0.8104(3) 0.3651(2) 0.7642(2) 0.0446(10) Uani 1 1 d . . . . .
O5 O 0.5223(3) 0.3081(2) 0.6134(2) 0.0473(10) Uani 1 1 d . . . . .
O6 O 0.6200(3) 0.3557(2) 0.7628(2) 0.0499(11) Uani 1 1 d . . . . .
F1 F 1.0352(7) 0.3758(8) 0.5346(6) 0.223(6) Uani 1 1 d . . . . .
F2 F 1.1093(6) 0.2908(5) 0.6055(8) 0.195(5) Uani 1 1 d . . . . .
F3 F 1.1226(4) 0.4008(4) 0.6485(5) 0.131(2) Uani 1 1 d . . . . .
F4 F 0.9460(4) 0.4036(3) 0.6372(4) 0.117(2) Uani 1 1 d . . . . .
F5 F 1.0222(4) 0.3116(4) 0.7049(3) 0.1006(17) Uani 1 1 d . . . . .
F6 F 0.8710(3) 0.3077(4) 0.5109(3) 0.0946(17) Uani 1 1 d . . . . .
F7 F 0.9538(3) 0.2170(3) 0.5825(3) 0.0920(16) Uani 1 1 d . . . . .
F8 F 0.8759(5) 0.6782(4) 0.6225(5) 0.144(3) Uani 1 1 d . . . . .
F9 F 0.9277(4) 0.6512(4) 0.7457(4) 0.125(2) Uani 1 1 d . . . . .
F10 F 0.8758(3) 0.5651(3) 0.6610(3) 0.0852(14) Uani 1 1 d . . . . .
F11 F 0.7558(4) 0.7229(2) 0.6854(4) 0.1000(17) Uani 1 1 d . . . . .
F12 F 0.7052(3) 0.6267(2) 0.6079(2) 0.0685(11) Uani 1 1 d . . . . .
F13 F 0.7936(3) 0.6396(2) 0.8112(3) 0.0767(13) Uani 1 1 d . . . . .
F14 F 0.6524(3) 0.6237(2) 0.7290(2) 0.0643(11) Uani 1 1 d . . . . .
F15 F 0.2517(6) 0.1101(6) 0.5386(6) 0.188(4) Uani 1 1 d . . . . .
F16 F 0.2952(7) 0.1443(4) 0.4476(4) 0.165(4) Uani 1 1 d . . . . .
F17 F 0.3459(6) 0.0452(4) 0.5081(4) 0.154(3) Uani 1 1 d . . . . .
F18 F 0.4279(4) 0.1183(3) 0.6428(3) 0.0907(15) Uani 1 1 d . . . . .
F19 F 0.4738(4) 0.1536(3) 0.5508(3) 0.0928(16) Uani 1 1 d . . . . .
F20 F 0.3156(3) 0.2389(3) 0.6206(3) 0.0758(12) Uani 1 1 d . . . . .
F21 F 0.3524(3) 0.2754(3) 0.5229(2) 0.0755(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.277(4) . ?
Tb1 O5 2.292(4) . ?
Tb1 O2 2.304(4) . ?
Tb1 O6 2.315(4) . ?
Tb1 O4 2.332(4) . ?
Tb1 O3 2.354(4) . ?
Tb1 N1 2.472(5) . ?
C1 F1 1.260(14) . ?
C1 F2 1.278(13) . ?
C1 F3 1.309(13) . ?
C1 C2 1.531(12) . ?
C2 F4 1.318(9) . ?
C2 F5 1.339(9) . ?
C2 C3 1.522(11) . ?
C3 F6 1.355(9) . ?
C3 F7 1.363(8) . ?
C3 C4 1.511(10) . ?
C4 O1 1.272(8) . ?
C4 C5 1.372(10) . ?
C5 C6 1.409(11) . ?
C5 H5 0.9500 . ?
C6 O2 1.244(8) . ?
C6 C7 1.540(11) . ?
C7 C8B 1.517(11) . ?
C7 C9C 1.520(11) . ?
C7 C10C 1.527(11) . ?
C7 C8A 1.528(11) . ?
C7 C10A 1.532(11) . ?
C7 C9B 1.539(11) . ?
C7 C9A 1.540(11) . ?
C7 C10B 1.541(11) . ?
C7 C8C 1.550(11) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
C8C H8C3 0.9800 . ?
C9C H9C1 0.9800 . ?
C9C H9C2 0.9800 . ?
C9C H9C3 0.9800 . ?
C10C H10G 0.9800 . ?
C10C H10H 0.9800 . ?
C10C H10I 0.9800 . ?
C11 F9 1.308(11) . ?
C11 F10 1.326(10) . ?
C11 F8 1.327(11) . ?
C11 C12 1.514(12) . ?
C12 F11 1.353(8) . ?
C12 F12 1.356(9) . ?
C12 C13 1.528(11) . ?
C13 F13 1.350(8) . ?
C13 F14 1.374(8) . ?
C13 C14 1.530(8) . ?
C14 O3 1.275(7) . ?
C14 C15 1.359(9) . ?
C15 C16 1.440(9) . ?
C15 H15 0.9500 . ?
C16 O4 1.238(7) . ?
C16 C17 1.536(8) . ?
C17 C20 1.531(10) . ?
C17 C18 1.532(11) . ?
C17 C19 1.532(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 F15 1.242(14) . ?
C21 F16 1.281(13) . ?
C21 F17 1.345(15) . ?
C21 C22 1.543(13) . ?
C22 F19 1.334(10) . ?
C22 F18 1.342(9) . ?
C22 C23 1.528(11) . ?
C23 F21 1.346(8) . ?
C23 F20 1.354(8) . ?
C23 C24 1.552(9) . ?
C24 O5 1.276(7) . ?
C24 C25 1.367(9) . ?
C25 C26 1.414(9) . ?
C25 H25 0.9500 . ?
C26 O6 1.256(7) . ?
C26 C27 1.532(9) . ?
C27 C28 1.466(12) . ?
C27 C30 1.469(14) . ?
C27 C29 1.539(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N1 1.328(7) . ?
C31 N2 1.346(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(8) . ?
C32 N1 1.396(7) . ?
C32 C37 1.400(8) . ?
C33 C34 1.372(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.370(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(8) . ?
C36 H36 0.9500 . ?
C37 N2 1.375(8) . ?
N2 H2N 0.82(7) . ?

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 O5 121.38(15) . . ?
O1 Tb1 O2 73.75(16) . . ?
O5 Tb1 O2 79.13(16) . . ?
O1 Tb1 O6 150.43(16) . . ?
O5 Tb1 O6 73.01(15) . . ?
O2 Tb1 O6 85.24(16) . . ?
O1 Tb1 O4 77.62(15) . . ?
O5 Tb1 O4 145.70(14) . . ?
O2 Tb1 O4 79.98(15) . . ?
O6 Tb1 O4 78.42(16) . . ?
O1 Tb1 O3 105.86(15) . . ?
O5 Tb1 O3 120.08(15) . . ?
O2 Tb1 O3 153.56(16) . . ?
O6 Tb1 O3 83.86(14) . . ?
O4 Tb1 O3 74.27(13) . . ?
O1 Tb1 N1 78.45(15) . . ?
O5 Tb1 N1 75.54(14) . . ?
O2 Tb1 N1 124.05(16) . . ?
O6 Tb1 N1 131.08(16) . . ?
O4 Tb1 N1 138.69(15) . . ?
O3 Tb1 N1 80.60(14) . . ?
F1 C1 F2 107.4(13) . . ?
F1 C1 F3 108.5(11) . . ?
F2 C1 F3 107.2(10) . . ?
F1 C1 C2 111.4(10) . . ?
F2 C1 C2 111.4(9) . . ?
F3 C1 C2 110.8(10) . . ?
F4 C2 F5 106.2(7) . . ?
F4 C2 C3 110.2(6) . . ?
F5 C2 C3 108.1(6) . . ?
F4 C2 C1 108.5(8) . . ?
F5 C2 C1 105.7(8) . . ?
C3 C2 C1 117.5(8) . . ?
F6 C3 F7 106.0(6) . . ?
F6 C3 C4 110.3(6) . . ?
F7 C3 C4 111.6(6) . . ?
F6 C3 C2 108.0(7) . . ?
F7 C3 C2 105.6(6) . . ?
C4 C3 C2 114.9(6) . . ?
O1 C4 C5 128.2(6) . . ?
O1 C4 C3 112.7(6) . . ?
C5 C4 C3 119.1(6) . . ?
C4 C5 C6 122.2(7) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
O2 C6 C5 123.9(7) . . ?
O2 C6 C7 116.1(7) . . ?
C5 C6 C7 120.0(7) . . ?
C9C C7 C10C 109.0(9) . . ?
C8A C7 C10A 111.6(10) . . ?
C8B C7 C9B 109.7(9) . . ?
C8A C7 C9A 110.8(10) . . ?
C10A C7 C9A 110.4(10) . . ?
C8B C7 C6 114.1(15) . . ?
C9C C7 C6 116.4(15) . . ?
C10C C7 C6 109.5(12) . . ?
C8A C7 C6 114.8(16) . . ?
C10A C7 C6 105.7(16) . . ?
C9B C7 C6 108.5(10) . . ?
C9A C7 C6 103.1(15) . . ?
C8B C7 C10B 109.4(9) . . ?
C9B C7 C10B 107.4(9) . . ?
C6 C7 C10B 107.5(12) . . ?
C9C C7 C8C 107.1(9) . . ?
C10C C7 C8C 106.6(9) . . ?
C6 C7 C8C 107.7(12) . . ?
C7 C8A H8A1 109.5 . . ?
C7 C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7 C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7 C9A H9A1 109.5 . . ?
C7 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7 C10A H10A 109.5 . . ?
C7 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7 C8B H8B1 109.5 . . ?
C7 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7 C9B H9B1 109.5 . . ?
C7 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7 C10B H10D 109.5 . . ?
C7 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C7 C8C H8C1 109.5 . . ?
C7 C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C7 C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C7 C9C H9C1 109.5 . . ?
C7 C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C7 C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
C7 C10C H10G 109.5 . . ?
C7 C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C7 C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
F9 C11 F10 106.9(8) . . ?
F9 C11 F8 110.4(8) . . ?
F10 C11 F8 106.3(9) . . ?
F9 C11 C12 111.7(9) . . ?
F10 C11 C12 110.8(6) . . ?
F8 C11 C12 110.6(8) . . ?
F11 C12 F12 106.8(6) . . ?
F11 C12 C11 106.9(6) . . ?
F12 C12 C11 107.7(7) . . ?
F11 C12 C13 108.9(7) . . ?
F12 C12 C13 109.1(6) . . ?
C11 C12 C13 117.0(7) . . ?
F13 C13 F14 105.8(5) . . ?
F13 C13 C12 107.5(6) . . ?
F14 C13 C12 105.7(5) . . ?
F13 C13 C14 112.9(5) . . ?
F14 C13 C14 108.8(5) . . ?
C12 C13 C14 115.6(6) . . ?
O3 C14 C15 129.5(6) . . ?
O3 C14 C13 114.2(5) . . ?
C15 C14 C13 116.3(6) . . ?
C14 C15 C16 124.6(6) . . ?
C14 C15 H15 117.7 . . ?
C16 C15 H15 117.7 . . ?
O4 C16 C15 121.8(6) . . ?
O4 C16 C17 120.1(6) . . ?
C15 C16 C17 118.1(6) . . ?
C20 C17 C18 111.2(6) . . ?
C20 C17 C19 108.8(6) . . ?
C18 C17 C19 110.4(6) . . ?
C20 C17 C16 109.2(5) . . ?
C18 C17 C16 108.5(6) . . ?
C19 C17 C16 108.6(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F15 C21 F16 113.3(14) . . ?
F15 C21 F17 107.3(10) . . ?
F16 C21 F17 104.0(10) . . ?
F15 C21 C22 113.1(10) . . ?
F16 C21 C22 111.5(9) . . ?
F17 C21 C22 106.8(11) . . ?
F19 C22 F18 107.1(7) . . ?
F19 C22 C23 109.7(6) . . ?
F18 C22 C23 108.1(6) . . ?
F19 C22 C21 109.5(8) . . ?
F18 C22 C21 107.5(7) . . ?
C23 C22 C21 114.7(9) . . ?
F21 C23 F20 107.1(6) . . ?
F21 C23 C22 107.6(6) . . ?
F20 C23 C22 107.8(6) . . ?
F21 C23 C24 109.9(5) . . ?
F20 C23 C24 110.9(6) . . ?
C22 C23 C24 113.3(6) . . ?
O5 C24 C25 128.6(6) . . ?
O5 C24 C23 112.8(5) . . ?
C25 C24 C23 118.6(6) . . ?
C24 C25 C26 122.8(6) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
O6 C26 C25 122.0(6) . . ?
O6 C26 C27 117.4(6) . . ?
C25 C26 C27 120.4(6) . . ?
C28 C27 C30 115.8(9) . . ?
C28 C27 C26 113.7(7) . . ?
C30 C27 C26 110.7(7) . . ?
C28 C27 C29 107.0(10) . . ?
C30 C27 C29 102.5(10) . . ?
C26 C27 C29 105.9(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 N2 112.4(5) . . ?
N1 C31 H31 123.8 . . ?
N2 C31 H31 123.8 . . ?
C33 C32 N1 130.8(5) . . ?
C33 C32 C37 119.9(6) . . ?
N1 C32 C37 109.2(5) . . ?
C34 C33 C32 117.4(6) . . ?
C34 C33 H33 121.3 . . ?
C32 C33 H33 121.3 . . ?
C33 C34 C35 122.3(6) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C36 C35 C34 121.3(6) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 116.8(6) . . ?
C35 C36 H36 121.6 . . ?
C37 C36 H36 121.6 . . ?
N2 C37 C36 132.5(6) . . ?
N2 C37 C32 105.3(5) . . ?
C36 C37 C32 122.2(6) . . ?
C31 N1 C32 105.0(5) . . ?
C31 N1 Tb1 125.6(4) . . ?
C32 N1 Tb1 128.9(4) . . ?
C31 N2 C37 108.0(5) . . ?
C31 N2 H2N 120(5) . . ?
C37 N2 H2N 132(5) . . ?
C4 O1 Tb1 131.9(4) . . ?
C6 O2 Tb1 135.1(4) . . ?
C14 O3 Tb1 130.9(4) . . ?
C16 O4 Tb1 138.0(4) . . ?
C24 O5 Tb1 132.3(4) . . ?
C26 O6 Tb1 136.5(4) . . ?

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
F1 C1 C2 F4 -67.2(13) . . . . ?
F2 C1 C2 F4 172.9(11) . . . . ?
F3 C1 C2 F4 53.7(12) . . . . ?
F1 C1 C2 F5 179.3(11) . . . . ?
F2 C1 C2 F5 59.4(13) . . . . ?
F3 C1 C2 F5 -59.8(11) . . . . ?
F1 C1 C2 C3 58.6(14) . . . . ?
F2 C1 C2 C3 -61.3(14) . . . . ?
F3 C1 C2 C3 179.5(9) . . . . ?
F4 C2 C3 F6 66.3(8) . . . . ?
F5 C2 C3 F6 -178.1(6) . . . . ?
C1 C2 C3 F6 -58.7(10) . . . . ?
F4 C2 C3 F7 179.3(7) . . . . ?
F5 C2 C3 F7 -65.1(8) . . . . ?
C1 C2 C3 F7 54.4(10) . . . . ?
F4 C2 C3 C4 -57.3(9) . . . . ?
F5 C2 C3 C4 58.3(8) . . . . ?
C1 C2 C3 C4 177.8(8) . . . . ?
F6 C3 C4 O1 -46.6(8) . . . . ?
F7 C3 C4 O1 -164.1(6) . . . . ?
C2 C3 C4 O1 75.7(8) . . . . ?
F6 C3 C4 C5 134.3(7) . . . . ?
F7 C3 C4 C5 16.8(10) . . . . ?
C2 C3 C4 C5 -103.4(8) . . . . ?
O1 C4 C5 C6 0.9(12) . . . . ?
C3 C4 C5 C6 179.8(7) . . . . ?
C4 C5 C6 O2 -0.8(13) . . . . ?
C4 C5 C6 C7 177.8(7) . . . . ?
O2 C6 C7 C8B 102.4(17) . . . . ?
C5 C6 C7 C8B -76.3(17) . . . . ?
O2 C6 C7 C9C -91.9(15) . . . . ?
C5 C6 C7 C9C 89.5(16) . . . . ?
O2 C6 C7 C10C 32.3(15) . . . . ?
C5 C6 C7 C10C -146.3(14) . . . . ?
O2 C6 C7 C8A -167(2) . . . . ?
C5 C6 C7 C8A 14(2) . . . . ?
O2 C6 C7 C10A 69(2) . . . . ?
C5 C6 C7 C10A -109(2) . . . . ?
O2 C6 C7 C9B -135.0(16) . . . . ?
C5 C6 C7 C9B 46.4(17) . . . . ?
O2 C6 C7 C9A -47(2) . . . . ?
C5 C6 C7 C9A 135(2) . . . . ?
O2 C6 C7 C10B -19.1(16) . . . . ?
C5 C6 C7 C10B 162.2(15) . . . . ?
O2 C6 C7 C8C 147.9(13) . . . . ?
C5 C6 C7 C8C -30.7(14) . . . . ?
F9 C11 C12 F11 69.2(9) . . . . ?
F10 C11 C12 F11 -171.8(7) . . . . ?
F8 C11 C12 F11 -54.2(10) . . . . ?
F9 C11 C12 F12 -176.3(7) . . . . ?
F10 C11 C12 F12 -57.3(9) . . . . ?
F8 C11 C12 F12 60.3(9) . . . . ?
F9 C11 C12 C13 -53.2(10) . . . . ?
F10 C11 C12 C13 65.9(10) . . . . ?
F8 C11 C12 C13 -176.6(7) . . . . ?
F11 C12 C13 F13 -51.8(7) . . . . ?
F12 C12 C13 F13 -168.0(5) . . . . ?
C11 C12 C13 F13 69.6(8) . . . . ?
F11 C12 C13 F14 60.9(7) . . . . ?
F12 C12 C13 F14 -55.3(7) . . . . ?
C11 C12 C13 F14 -177.8(6) . . . . ?
F11 C12 C13 C14 -178.7(6) . . . . ?
F12 C12 C13 C14 65.0(8) . . . . ?
C11 C12 C13 C14 -57.4(9) . . . . ?
F13 C13 C14 O3 164.9(5) . . . . ?
F14 C13 C14 O3 47.7(7) . . . . ?
C12 C13 C14 O3 -70.9(7) . . . . ?
F13 C13 C14 C15 -16.8(9) . . . . ?
F14 C13 C14 C15 -133.9(6) . . . . ?
C12 C13 C14 C15 107.5(7) . . . . ?
O3 C14 C15 C16 3.6(12) . . . . ?
C13 C14 C15 C16 -174.4(6) . . . . ?
C14 C15 C16 O4 -1.9(11) . . . . ?
C14 C15 C16 C17 177.8(7) . . . . ?
O4 C16 C17 C20 -2.6(9) . . . . ?
C15 C16 C17 C20 177.8(6) . . . . ?
O4 C16 C17 C18 118.8(7) . . . . ?
C15 C16 C17 C18 -60.8(8) . . . . ?
O4 C16 C17 C19 -121.1(7) . . . . ?
C15 C16 C17 C19 59.2(8) . . . . ?
F15 C21 C22 F19 173.6(11) . . . . ?
F16 C21 C22 F19 -57.4(14) . . . . ?
F17 C21 C22 F19 55.7(11) . . . . ?
F15 C21 C22 F18 57.6(15) . . . . ?
F16 C21 C22 F18 -173.4(11) . . . . ?
F17 C21 C22 F18 -60.3(11) . . . . ?
F15 C21 C22 C23 -62.6(14) . . . . ?
F16 C21 C22 C23 66.4(14) . . . . ?
F17 C21 C22 C23 179.5(8) . . . . ?
F19 C22 C23 F21 68.3(8) . . . . ?
F18 C22 C23 F21 -175.3(6) . . . . ?
C21 C22 C23 F21 -55.4(9) . . . . ?
F19 C22 C23 F20 -176.6(6) . . . . ?
F18 C22 C23 F20 -60.1(8) . . . . ?
C21 C22 C23 F20 59.8(9) . . . . ?
F19 C22 C23 C24 -53.5(8) . . . . ?
F18 C22 C23 C24 62.9(8) . . . . ?
C21 C22 C23 C24 -177.2(7) . . . . ?
F21 C23 C24 O5 -34.7(8) . . . . ?
F20 C23 C24 O5 -152.9(6) . . . . ?
C22 C23 C24 O5 85.8(7) . . . . ?
F21 C23 C24 C25 146.1(7) . . . . ?
F20 C23 C24 C25 27.9(9) . . . . ?
C22 C23 C24 C25 -93.4(8) . . . . ?
O5 C24 C25 C26 5.4(12) . . . . ?
C23 C24 C25 C26 -175.5(6) . . . . ?
C24 C25 C26 O6 -2.0(11) . . . . ?
C24 C25 C26 C27 173.6(7) . . . . ?
O6 C26 C27 C28 -153.1(9) . . . . ?
C25 C26 C27 C28 31.2(12) . . . . ?
O6 C26 C27 C30 -20.6(12) . . . . ?
C25 C26 C27 C30 163.7(9) . . . . ?
O6 C26 C27 C29 89.7(10) . . . . ?
C25 C26 C27 C29 -86.0(10) . . . . ?
N1 C32 C33 C34 -176.7(6) . . . . ?
C37 C32 C33 C34 0.6(9) . . . . ?
C32 C33 C34 C35 -0.6(10) . . . . ?
C33 C34 C35 C36 -0.2(11) . . . . ?
C34 C35 C36 C37 0.9(10) . . . . ?
C35 C36 C37 N2 177.5(7) . . . . ?
C35 C36 C37 C32 -0.9(9) . . . . ?
C33 C32 C37 N2 -178.7(5) . . . . ?
N1 C32 C37 N2 -0.8(6) . . . . ?
C33 C32 C37 C36 0.1(9) . . . . ?
N1 C32 C37 C36 177.9(5) . . . . ?
N2 C31 N1 C32 0.2(7) . . . . ?
N2 C31 N1 Tb1 172.9(4) . . . . ?
C33 C32 N1 C31 177.9(6) . . . . ?
C37 C32 N1 C31 0.4(6) . . . . ?
C33 C32 N1 Tb1 5.6(9) . . . . ?
C37 C32 N1 Tb1 -171.9(4) . . . . ?
N1 C31 N2 C37 -0.7(7) . . . . ?
C36 C37 N2 C31 -177.7(7) . . . . ?
C32 C37 N2 C31 0.9(6) . . . . ?
C5 C4 O1 Tb1 16.8(11) . . . . ?
C3 C4 O1 Tb1 -162.2(4) . . . . ?
C5 C6 O2 Tb1 -17.7(12) . . . . ?
C7 C6 O2 Tb1 163.7(5) . . . . ?
C15 C14 O3 Tb1 4.0(10) . . . . ?
C13 C14 O3 Tb1 -177.9(4) . . . . ?
C15 C16 O4 Tb1 -8.3(10) . . . . ?
C17 C16 O4 Tb1 172.1(4) . . . . ?
C25 C24 O5 Tb1 11.4(11) . . . . ?
C23 C24 O5 Tb1 -167.7(4) . . . . ?
C25 C26 O6 Tb1 -19.4(10) . . . . ?
C27 C26 O6 Tb1 165.0(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C31 H31 O5 0.95 2.38 2.921(7) 116.0 . yes
C31 H31 F12 0.95 2.60 3.147(7) 116.7 3_666 yes
N2 H2N O3 0.82(7) 2.22(7) 2.982(6) 155(6) 3_666 yes
N2 H2N F12 0.82(7) 2.57(7) 3.117(7) 126(6) 3_666 yes
N2 H2N F14 0.82(7) 2.42(7) 3.007(7) 129(6) 3_666 yes

_refine_diff_density_max         0.758
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.099


# start Validation Reply Form
_vrf_PLAT213_shelx               
;
PROBLEM: Atom C9B             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: These alerts indicate unresolved disorder in the 
tert-butyl group, although each disordered carbon atom was 
modeled over three positions. 
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C27 Check 
RESPONSE: This alert is due to disorder in the tert-butyl group.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: carbon tetrachloride'
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
