# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_EuFtpytta
_database_code_depnum_ccdc_archive 'CCDC 1866577'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            EuFtpyttfa3
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H25 Eu F9 N3 O7 S3'
_chemical_formula_sum            'C43 H25 Eu F9 N3 O7 S3'
_chemical_formula_weight         1114.80

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'
Eu Eu -0.1578 3.6682 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.7332(10)
_cell_length_b                   12.2332(12)
_cell_length_c                   19.732(2)
_cell_angle_alpha                87.425(3)
_cell_angle_beta                 79.918(3)
_cell_angle_gamma                70.531(3)
_cell_volume                     2180.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8544
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.83

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.674
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33279
_diffrn_reflns_av_unetI/netI     0.1390
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         28.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10942
_reflns_number_gt                6604
_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.

 Structure factors included contributions from the .fab file.

 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0709P)²+3.3966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10942
_refine_ls_number_parameters     821
_refine_ls_number_restraints     1766
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      0.970
_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
Eu1 Eu 0.72656(4) 0.60025(3) 0.72462(2) 0.03036(12) Uani 1 1 d . . . . .
C23 C 0.9961(11) 0.6365(9) 0.8956(5) 0.0434(17) Uani 0.739(3) 1 d D U P A 1
F1 F 1.0336(7) 0.5859(6) 0.9538(3) 0.0566(17) Uani 0.739(3) 1 d D U P A 1
F2 F 1.1115(7) 0.6655(7) 0.8637(3) 0.0745(18) Uani 0.739(3) 1 d D U P A 1
F3 F 0.8874(9) 0.7373(7) 0.9154(4) 0.0662(18) Uani 0.739(3) 1 d D U P A 1
C23A C 0.945(2) 0.256(2) 0.8370(10) 0.0434(17) Uani 0.261(3) 1 d D U P A 2
F1A F 1.0333(19) 0.2105(17) 0.8869(8) 0.0566(17) Uani 0.261(3) 1 d D U P A 2
F2A F 0.8116(17) 0.2463(18) 0.8626(8) 0.0745(18) Uani 0.261(3) 1 d D U P A 2
F3A F 0.987(2) 0.1909(16) 0.7821(7) 0.0662(18) Uani 0.261(3) 1 d D U P A 2
C31 C 0.7716(8) 0.9711(6) 0.7036(4) 0.0547(16) Uani 1 1 d D U . . .
F4 F 0.9142(10) 0.9487(12) 0.6981(9) 0.064(3) Uani 0.64(3) 1 d D U P B 1
F5 F 0.702(2) 1.0750(12) 0.7350(9) 0.061(3) Uani 0.64(3) 1 d D U P B 1
F6 F 0.7449(17) 0.9827(10) 0.6366(4) 0.051(3) Uani 0.64(3) 1 d D U P B 1
F4A F 0.817(3) 0.9653(19) 0.6374(7) 0.068(4) Uani 0.36(3) 1 d D U P B 2
F5A F 0.9069(18) 0.941(2) 0.7313(15) 0.067(4) Uani 0.36(3) 1 d D U P B 2
F6A F 0.707(4) 1.083(2) 0.7244(17) 0.063(5) Uani 0.36(3) 1 d D U P B 2
F7 F 0.7991(4) 0.2375(3) 0.5893(2) 0.0474(10) Uani 1 1 d . . . . .
F8 F 0.5818(4) 0.2262(3) 0.61973(19) 0.0437(10) Uani 1 1 d . . . . .
F9 F 0.6118(4) 0.3642(3) 0.55561(18) 0.0427(10) Uani 1 1 d . . . . .
O1 O 0.5887(5) 0.9390(4) 0.4029(2) 0.0456(12) Uani 1 1 d . . . . .
O2 O 0.8707(5) 0.4133(4) 0.7669(2) 0.0369(10) Uani 1 1 d . . . . .
O3 O 0.8823(5) 0.6266(4) 0.8002(2) 0.0380(11) Uani 1 1 d . . . . .
O4 O 0.5697(5) 0.7298(4) 0.8146(2) 0.0420(11) Uani 1 1 d . . . . .
O5 O 0.7528(5) 0.7880(4) 0.7038(2) 0.0365(11) Uani 1 1 d . . . . .
O6 O 0.5719(5) 0.5092(4) 0.7967(2) 0.0355(10) Uani 1 1 d . . . . .
O7 O 0.7011(5) 0.4527(4) 0.6570(2) 0.0324(10) Uani 1 1 d . . . . .
N1 N 0.9784(6) 0.5533(4) 0.6438(3) 0.0304(11) Uani 1 1 d . . . . .
N2 N 0.7245(6) 0.6672(4) 0.5968(3) 0.0298(11) Uani 1 1 d . . . . .
N3 N 0.4686(6) 0.6939(4) 0.6874(3) 0.0350(12) Uani 1 1 d . . . . .
C1 C 1.1044(7) 0.4876(5) 0.6646(3) 0.0330(14) Uani 1 1 d . . . . .
H1 H 1.097801 0.460975 0.710661 0.040 Uiso 1 1 calc R U . . .
C2 C 1.2395(7) 0.4566(6) 0.6249(4) 0.0380(16) Uani 1 1 d . . . . .
H2 H 1.324295 0.410414 0.643038 0.046 Uiso 1 1 calc R U . . .
C3 C 1.2526(7) 0.4930(5) 0.5576(3) 0.0334(14) Uani 1 1 d . . . . .
H3 H 1.345899 0.471618 0.528040 0.040 Uiso 1 1 calc R U . . .
C4 C 1.1247(7) 0.5619(5) 0.5344(3) 0.0317(14) Uani 1 1 d . . . . .
H4 H 1.129708 0.588549 0.488362 0.038 Uiso 1 1 calc R U . . .
C5 C 0.9904(7) 0.5917(5) 0.5784(3) 0.0279(13) Uani 1 1 d . . . . .
C6 C 0.8520(7) 0.6656(5) 0.5560(3) 0.0278(13) Uani 1 1 d . . . . .
C7 C 0.8538(7) 0.7284(5) 0.4958(3) 0.0333(14) Uani 1 1 d . . . . .
H7 H 0.945139 0.725069 0.467901 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7205(7) 0.7964(6) 0.4766(3) 0.0331(14) Uani 1 1 d . . . . .
C9 C 0.7218(8) 0.8621(6) 0.4132(3) 0.0399(16) Uani 1 1 d . . . . .
C10 C 0.8267(10) 0.8619(8) 0.3607(4) 0.076(3) Uani 1 1 d . . . . .
H10 H 0.928524 0.817139 0.356418 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7581(11) 0.9418(8) 0.3116(5) 0.083(3) Uani 1 1 d . . . . .
H11 H 0.804777 0.959250 0.268000 0.100 Uiso 1 1 calc R U . . .
C12 C 0.6179(10) 0.9861(7) 0.3387(4) 0.0520(19) Uani 1 1 d . . . . .
H12 H 0.545872 1.042827 0.317417 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5907(7) 0.7966(5) 0.5181(3) 0.0323(14) Uani 1 1 d . . . . .
H13 H 0.497870 0.841722 0.506470 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5976(7) 0.7304(5) 0.5769(3) 0.0296(13) Uani 1 1 d . . . . .
C15 C 0.4569(7) 0.7287(5) 0.6221(3) 0.0321(14) Uani 1 1 d . . . . .
C16 C 0.3238(7) 0.7606(6) 0.5981(4) 0.0420(16) Uani 1 1 d . . . . .
H16 H 0.319117 0.782788 0.551557 0.050 Uiso 1 1 calc R U . . .
C17 C 0.1997(8) 0.7598(6) 0.6421(4) 0.0443(17) Uani 1 1 d . . . . .
H17 H 0.107412 0.781396 0.626522 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2090(8) 0.7273(6) 0.7098(4) 0.0496(18) Uani 1 1 d . . . . .
H18 H 0.123192 0.727195 0.741334 0.060 Uiso 1 1 calc R U . . .
C19 C 0.3431(7) 0.6956(5) 0.7303(4) 0.0415(16) Uani 1 1 d . . . . .
H19 H 0.348959 0.673598 0.776817 0.050 Uiso 1 1 calc R U . . .
C20 C 0.9320(7) 0.3795(6) 0.8192(3) 0.0375(15) Uani 1 1 d . . . . .
C21 C 0.9680(8) 0.4521(6) 0.8613(3) 0.0402(16) Uani 1 1 d . . . . .
H21 H 1.011596 0.419758 0.900239 0.048 Uiso 1 1 calc R U . . .
C22 C 0.9427(8) 0.5682(6) 0.8483(3) 0.0369(15) Uani 1 1 d . . . . .
S1 S 1.0903(11) 0.1730(8) 0.8868(5) 0.0402(11) Uani 0.261(3) 1 d D U P A 1
C24 C 0.965(2) 0.2552(12) 0.8401(13) 0.0412(11) Uani 0.261(3) 1 d D U P A 1
C25 C 0.887(3) 0.1882(18) 0.8163(14) 0.0416(11) Uani 0.261(3) 1 d D U P A 1
H25A H 0.810154 0.217767 0.790083 0.050 Uiso 0.261(3) 1 calc R U P A 1
C26 C 0.941(2) 0.0721(15) 0.8370(13) 0.0414(11) Uani 0.261(3) 1 d D U P A 1
H26A H 0.905914 0.013332 0.824821 0.050 Uiso 0.261(3) 1 calc R U P A 1
C27 C 1.047(2) 0.0528(11) 0.8757(13) 0.0412(12) Uani 0.261(3) 1 d D U P A 1
H27A H 1.093158 -0.020320 0.894702 0.049 Uiso 0.261(3) 1 calc R U P A 1
S1A S 0.9087(10) 0.7840(7) 0.8907(4) 0.058(2) Uani 0.291(4) 1 d D U P A 2
C24A C 0.970(3) 0.6381(10) 0.8905(12) 0.058(2) Uani 0.291(4) 1 d D U P A 2
C25A C 1.063(3) 0.5956(12) 0.9411(13) 0.059(3) Uani 0.291(4) 1 d D U P A 2
H25B H 1.106903 0.516027 0.950775 0.071 Uiso 0.291(4) 1 calc R U P A 2
C26A C 1.080(2) 0.6883(15) 0.9747(10) 0.059(3) Uani 0.291(4) 1 d D U P A 2
H26B H 1.141028 0.677769 1.008766 0.071 Uiso 0.291(4) 1 calc R U P A 2
C27A C 1.002(2) 0.7929(12) 0.9539(9) 0.059(2) Uani 0.291(4) 1 d D U P A 2
H27B H 0.998487 0.864060 0.972547 0.071 Uiso 0.291(4) 1 calc R U P A 2
S1B S 0.8960(5) 0.1798(4) 0.8004(3) 0.0428(11) Uani 0.447(5) 1 d D U P A 3
C24B C 0.9867(16) 0.2532(8) 0.8346(9) 0.0415(11) Uani 0.447(5) 1 d D U P A 3
C25B C 1.086(2) 0.1785(14) 0.8759(10) 0.0412(11) Uani 0.447(5) 1 d D U P A 3
H25C H 1.150242 0.201170 0.898724 0.049 Uiso 0.447(5) 1 calc R U P A 3
C26B C 1.0737(15) 0.0667(11) 0.8779(8) 0.0417(12) Uani 0.447(5) 1 d D U P A 3
H26C H 1.125515 0.006060 0.905133 0.050 Uiso 0.447(5) 1 calc R U P A 3
C27B C 0.9820(14) 0.0543(8) 0.8376(8) 0.0418(11) Uani 0.447(5) 1 d D U P A 3
H27C H 0.967053 -0.016992 0.830819 0.050 Uiso 0.447(5) 1 calc R U P A 3
C28 C 0.5476(8) 0.8296(6) 0.8360(3) 0.0379(15) Uani 1 1 d . . . . .
C29 C 0.6148(8) 0.9074(6) 0.8000(4) 0.0395(16) Uani 1 1 d . . . . .
H29 H 0.593345 0.981968 0.819684 0.047 Uiso 1 1 calc R U . . .
C30 C 0.7084(7) 0.8800(5) 0.7387(3) 0.0343(14) Uani 1 1 d . . . . .
S2 S 0.3501(4) 0.7806(3) 0.93524(18) 0.0614(9) Uani 0.804(7) 1 d D U P C 1
C32 C 0.4450(11) 0.8681(8) 0.9008(4) 0.0491(18) Uani 0.804(7) 1 d D U P C 1
C33 C 0.4254(12) 0.9592(9) 0.9483(5) 0.058(2) Uani 0.804(7) 1 d D U P C 1
H33 H 0.476854 1.013624 0.941767 0.070 Uiso 0.804(7) 1 calc R U P C 1
C34 C 0.3188(12) 0.9568(8) 1.0063(5) 0.071(2) Uani 0.804(7) 1 d D U P C 1
H34 H 0.279470 1.016371 1.040542 0.086 Uiso 0.804(7) 1 calc R U P C 1
C35 C 0.2786(11) 0.8617(8) 1.0081(4) 0.068(2) Uani 0.804(7) 1 d D U P C 1
H35 H 0.216883 0.842219 1.046163 0.082 Uiso 0.804(7) 1 calc R U P C 1
S2A S 0.3881(17) 0.9933(11) 0.9307(8) 0.076(3) Uani 0.196(7) 1 d D U P C 2
C32A C 0.439(4) 0.8548(16) 0.9035(16) 0.059(3) Uani 0.196(7) 1 d D U P C 2
C33A C 0.347(4) 0.7967(17) 0.943(2) 0.063(3) Uani 0.196(7) 1 d D U P C 2
H33A H 0.356242 0.717906 0.935874 0.076 Uiso 0.196(7) 1 calc R U P C 2
C34A C 0.240(3) 0.872(2) 0.9923(17) 0.067(3) Uani 0.196(7) 1 d D U P C 2
H34A H 0.170449 0.849166 1.024381 0.081 Uiso 0.196(7) 1 calc R U P C 2
C35A C 0.246(3) 0.9804(18) 0.9898(15) 0.069(3) Uani 0.196(7) 1 d D U P C 2
H35A H 0.178540 1.042757 1.018138 0.083 Uiso 0.196(7) 1 calc R U P C 2
C36 C 0.5345(7) 0.4212(5) 0.7935(3) 0.0281(13) Uani 1 1 d . . . . .
C37 C 0.5581(7) 0.3564(5) 0.7324(3) 0.0291(13) Uani 1 1 d . . . . .
H37 H 0.517308 0.295646 0.733575 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6383(7) 0.3778(5) 0.6706(3) 0.0281(13) Uani 1 1 d . . . . .
C39 C 0.6561(7) 0.2999(6) 0.6094(3) 0.0320(14) Uani 1 1 d . . . . .
S3 S 0.4519(4) 0.4561(3) 0.93187(16) 0.0435(10) Uani 0.659(7) 1 d D U P D 1
C40 C 0.4644(18) 0.3856(11) 0.8585(4) 0.0339(18) Uani 0.659(7) 1 d D U P D 1
C41 C 0.4052(15) 0.2931(10) 0.8725(7) 0.045(2) Uani 0.659(7) 1 d D U P D 1
H41A H 0.407578 0.238470 0.839179 0.054 Uiso 0.659(7) 1 calc R U P D 1
C42 C 0.343(2) 0.2940(12) 0.9426(6) 0.0466(19) Uani 0.659(7) 1 d D U P D 1
H42A H 0.289905 0.243825 0.961289 0.056 Uiso 0.659(7) 1 calc R U P D 1
C43 C 0.3656(18) 0.3730(10) 0.9803(4) 0.042(2) Uani 0.659(7) 1 d D U P D 1
H43A H 0.336369 0.381254 1.028875 0.050 Uiso 0.659(7) 1 calc R U P D 1
S3A S 0.4108(10) 0.2675(6) 0.8662(4) 0.0522(17) Uani 0.341(7) 1 d D U P D 2
C40A C 0.459(3) 0.3879(17) 0.8564(8) 0.039(2) Uani 0.341(7) 1 d D U P D 2
C41A C 0.421(3) 0.4507(16) 0.9202(10) 0.043(3) Uani 0.341(7) 1 d D U P D 2
H41B H 0.434306 0.522791 0.926129 0.051 Uiso 0.341(7) 1 calc R U P D 2
C42A C 0.359(3) 0.3908(18) 0.9731(7) 0.044(3) Uani 0.341(7) 1 d D U P D 2
H42B H 0.332292 0.416104 1.019858 0.053 Uiso 0.341(7) 1 calc R U P D 2
C43A C 0.343(4) 0.294(2) 0.9509(7) 0.047(3) Uani 0.341(7) 1 d D U P D 2
H43B H 0.298911 0.246584 0.979586 0.056 Uiso 0.341(7) 1 calc R U P D 2


_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
Eu1 O4 2.385(4) . ?
Eu1 O7 2.393(4) . ?
Eu1 O6 2.399(4) . ?
Eu1 O5 2.404(4) . ?
Eu1 O3 2.406(4) . ?
Eu1 O2 2.448(4) . ?
Eu1 N1 2.580(5) . ?
Eu1 N3 2.609(5) . ?
Eu1 N2 2.618(5) . ?
C23 F1 1.329(10) . ?
C23 F2 1.335(11) . ?
C23 F3 1.349(11) . ?
C23 C22 1.540(11) . ?
C23A F3A 1.296(18) . ?
C23A F2A 1.347(18) . ?
C23A F1A 1.396(18) . ?
C23A C20 1.51(3) . ?
C31 F4A 1.302(14) . ?
C31 F4 1.307(11) . ?
C31 F5 1.344(11) . ?
C31 F6A 1.348(17) . ?
C31 F6 1.384(11) . ?
C31 F5A 1.441(15) . ?
C31 C30 1.528(9) . ?
F7 C39 1.343(7) . ?
F8 C39 1.321(7) . ?
F9 C39 1.337(7) . ?
O1 C9 1.367(8) . ?
O1 C12 1.390(9) . ?
O2 C20 1.267(8) . ?
O3 C22 1.269(7) . ?
O4 C28 1.247(8) . ?
O5 C30 1.253(7) . ?
O6 C36 1.253(7) . ?
O7 C38 1.257(7) . ?
N1 C1 1.345(8) . ?
N1 C5 1.352(7) . ?
N2 C14 1.337(8) . ?
N2 C6 1.350(8) . ?
N3 C15 1.350(8) . ?
N3 C19 1.354(8) . ?
C1 C2 1.349(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.479(8) . ?
C6 C7 1.385(8) . ?
C7 C8 1.395(9) . ?
C7 H7 0.9500 . ?
C8 C13 1.378(9) . ?
C8 C9 1.457(9) . ?
C9 C10 1.320(10) . ?
C10 C11 1.431(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.312(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.383(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.503(9) . ?
C15 C16 1.385(9) . ?
C16 C17 1.361(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(10) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.406(10) . ?
C20 C24B 1.493(12) . ?
C20 C24 1.499(14) . ?
C21 C22 1.378(9) . ?
C21 H21 0.9500 . ?
C22 C24A 1.336(14) . ?
S1 C24 1.683(8) . ?
S1 C27 1.690(7) . ?
C24 C25 1.429(11) . ?
C25 C26 1.409(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.342(7) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
S1A C24A 1.683(8) . ?
S1A C27A 1.690(7) . ?
C24A C25A 1.430(11) . ?
C25A C26A 1.409(11) . ?
C25A H25B 0.9500 . ?
C26A C27A 1.342(7) . ?
C26A H26B 0.9500 . ?
C27A H27B 0.9500 . ?
S1B C24B 1.683(8) . ?
S1B C27B 1.690(7) . ?
C24B C25B 1.430(11) . ?
C25B C26B 1.409(11) . ?
C25B H25C 0.9500 . ?
C26B C27B 1.342(7) . ?
C26B H26C 0.9500 . ?
C27B H27C 0.9500 . ?
C28 C29 1.425(10) . ?
C28 C32 1.465(9) . ?
C28 C32A 1.52(2) . ?
C29 C30 1.361(9) . ?
C29 H29 0.9500 . ?
S2 C32 1.684(8) . ?
S2 C35 1.690(7) . ?
C32 C33 1.430(11) . ?
C33 C34 1.409(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.342(7) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
S2A C32A 1.683(8) . ?
S2A C35A 1.689(7) . ?
C32A C33A 1.430(11) . ?
C33A C34A 1.409(11) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.342(7) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36 C37 1.416(8) . ?
C36 C40A 1.443(13) . ?
C36 C40 1.463(9) . ?
C37 C38 1.392(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.522(8) . ?
S3 C40 1.683(8) . ?
S3 C43 1.690(7) . ?
C40 C41 1.429(11) . ?
C41 C42 1.409(11) . ?
C41 H41A 0.9500 . ?
C42 C43 1.342(7) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
S3A C40A 1.683(8) . ?
S3A C43A 1.690(7) . ?
C40A C41A 1.430(11) . ?
C41A C42A 1.409(11) . ?
C41A H41B 0.9500 . ?
C42A C43A 1.342(7) . ?
C42A H42B 0.9500 . ?
C43A H43B 0.9500 . ?

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 Eu1 O7 134.81(15) . . ?
O4 Eu1 O6 69.59(15) . . ?
O7 Eu1 O6 72.53(14) . . ?
O4 Eu1 O5 71.38(15) . . ?
O7 Eu1 O5 136.16(14) . . ?
O6 Eu1 O5 140.27(14) . . ?
O4 Eu1 O3 72.90(16) . . ?
O7 Eu1 O3 140.53(15) . . ?
O6 Eu1 O3 103.14(15) . . ?
O5 Eu1 O3 71.78(15) . . ?
O4 Eu1 O2 113.11(15) . . ?
O7 Eu1 O2 72.94(14) . . ?
O6 Eu1 O2 68.09(15) . . ?
O5 Eu1 O2 136.85(15) . . ?
O3 Eu1 O2 69.38(15) . . ?
O4 Eu1 N1 142.29(16) . . ?
O7 Eu1 N1 82.66(15) . . ?
O6 Eu1 N1 141.85(15) . . ?
O5 Eu1 N1 77.05(15) . . ?
O3 Eu1 N1 78.10(15) . . ?
O2 Eu1 N1 77.27(15) . . ?
O4 Eu1 N3 72.30(17) . . ?
O7 Eu1 N3 75.56(15) . . ?
O6 Eu1 N3 76.21(16) . . ?
O5 Eu1 N3 85.25(16) . . ?
O3 Eu1 N3 142.90(16) . . ?
O2 Eu1 N3 137.83(16) . . ?
N1 Eu1 N3 125.41(16) . . ?
O4 Eu1 N2 118.96(15) . . ?
O7 Eu1 N2 70.38(15) . . ?
O6 Eu1 N2 129.99(16) . . ?
O5 Eu1 N2 65.79(15) . . ?
O3 Eu1 N2 126.80(16) . . ?
O2 Eu1 N2 127.92(15) . . ?
N1 Eu1 N2 62.61(16) . . ?
N3 Eu1 N2 62.99(16) . . ?
F1 C23 F2 106.4(7) . . ?
F1 C23 F3 105.1(8) . . ?
F2 C23 F3 106.0(8) . . ?
F1 C23 C22 116.7(8) . . ?
F2 C23 C22 112.4(8) . . ?
F3 C23 C22 109.5(7) . . ?
F3A C23A F2A 102.9(16) . . ?
F3A C23A F1A 111.9(18) . . ?
F2A C23A F1A 105.8(16) . . ?
F3A C23A C20 110.8(17) . . ?
F2A C23A C20 111.3(17) . . ?
F1A C23A C20 113.4(16) . . ?
F4 C31 F5 108.4(12) . . ?
F4A C31 F6A 110.0(16) . . ?
F4 C31 F6 105.0(7) . . ?
F5 C31 F6 107.1(10) . . ?
F4A C31 F5A 103.2(10) . . ?
F6A C31 F5A 101.1(15) . . ?
F4A C31 C30 119.9(11) . . ?
F4 C31 C30 117.0(9) . . ?
F5 C31 C30 110.5(12) . . ?
F6A C31 C30 119(2) . . ?
F6 C31 C30 108.3(7) . . ?
F5A C31 C30 99.8(11) . . ?
C9 O1 C12 105.0(6) . . ?
C20 O2 Eu1 135.6(4) . . ?
C22 O3 Eu1 134.7(4) . . ?
C28 O4 Eu1 138.5(4) . . ?
C30 O5 Eu1 133.4(4) . . ?
C36 O6 Eu1 136.8(4) . . ?
C38 O7 Eu1 133.1(4) . . ?
C1 N1 C5 116.7(5) . . ?
C1 N1 Eu1 121.3(4) . . ?
C5 N1 Eu1 122.0(4) . . ?
C14 N2 C6 117.8(5) . . ?
C14 N2 Eu1 120.1(4) . . ?
C6 N2 Eu1 119.8(4) . . ?
C15 N3 C19 117.5(6) . . ?
C15 N3 Eu1 121.1(4) . . ?
C19 N3 Eu1 120.8(4) . . ?
N1 C1 C2 124.8(6) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 117.8(6) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 121.7(6) . . ?
N1 C5 C6 116.6(5) . . ?
C4 C5 C6 121.7(5) . . ?
N2 C6 C7 122.1(6) . . ?
N2 C6 C5 116.4(5) . . ?
C7 C6 C5 121.5(6) . . ?
C6 C7 C8 119.5(6) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C13 C8 C7 118.2(6) . . ?
C13 C8 C9 122.2(6) . . ?
C7 C8 C9 119.6(6) . . ?
C10 C9 O1 110.7(6) . . ?
C10 C9 C8 133.2(7) . . ?
O1 C9 C8 116.1(6) . . ?
C9 C10 C11 107.1(8) . . ?
C9 C10 H10 126.4 . . ?
C11 C10 H10 126.4 . . ?
C12 C11 C10 106.2(8) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
C11 C12 O1 111.0(7) . . ?
C11 C12 H12 124.5 . . ?
O1 C12 H12 124.5 . . ?
C8 C13 C14 119.1(6) . . ?
C8 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
N2 C14 C13 123.3(6) . . ?
N2 C14 C15 117.0(5) . . ?
C13 C14 C15 119.7(6) . . ?
N3 C15 C16 122.1(6) . . ?
N3 C15 C14 115.9(6) . . ?
C16 C15 C14 121.9(6) . . ?
C17 C16 C15 119.1(7) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 119.5(7) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 118.8(7) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
N3 C19 C18 122.9(7) . . ?
N3 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
O2 C20 C21 124.3(6) . . ?
O2 C20 C24B 119.8(7) . . ?
C21 C20 C24B 115.6(7) . . ?
O2 C20 C24 119.1(9) . . ?
C21 C20 C24 116.6(9) . . ?
O2 C20 C23A 112.4(9) . . ?
C21 C20 C23A 122.9(9) . . ?
C22 C21 C20 122.7(6) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
O3 C22 C24A 109.9(9) . . ?
O3 C22 C21 127.5(6) . . ?
C24A C22 C21 122.4(9) . . ?
O3 C22 C23 114.8(6) . . ?
C21 C22 C23 117.7(7) . . ?
C24 S1 C27 93.0(4) . . ?
C25 C24 C20 119.0(11) . . ?
C25 C24 S1 110.5(5) . . ?
C20 C24 S1 130.5(11) . . ?
C26 C25 C24 110.6(8) . . ?
C26 C25 H25A 124.7 . . ?
C24 C25 H25A 124.7 . . ?
C27 C26 C25 113.3(8) . . ?
C27 C26 H26A 123.3 . . ?
C25 C26 H26A 123.3 . . ?
C26 C27 S1 112.5(6) . . ?
C26 C27 H27A 123.7 . . ?
S1 C27 H27A 123.7 . . ?
C24A S1A C27A 93.0(4) . . ?
C22 C24A C25A 122.9(12) . . ?
C22 C24A S1A 126.6(11) . . ?
C25A C24A S1A 110.5(5) . . ?
C26A C25A C24A 110.6(8) . . ?
C26A C25A H25B 124.7 . . ?
C24A C25A H25B 124.7 . . ?
C27A C26A C25A 113.4(8) . . ?
C27A C26A H26B 123.3 . . ?
C25A C26A H26B 123.3 . . ?
C26A C27A S1A 112.5(6) . . ?
C26A C27A H27B 123.8 . . ?
S1A C27A H27B 123.8 . . ?
C24B S1B C27B 93.0(4) . . ?
C25B C24B C20 137.4(9) . . ?
C25B C24B S1B 110.5(5) . . ?
C20 C24B S1B 111.8(7) . . ?
C26B C25B C24B 110.5(8) . . ?
C26B C25B H25C 124.7 . . ?
C24B C25B H25C 124.7 . . ?
C27B C26B C25B 113.3(8) . . ?
C27B C26B H26C 123.3 . . ?
C25B C26B H26C 123.3 . . ?
C26B C27B S1B 112.4(6) . . ?
C26B C27B H27C 123.8 . . ?
S1B C27B H27C 123.8 . . ?
O4 C28 C29 123.2(6) . . ?
O4 C28 C32 117.6(7) . . ?
C29 C28 C32 119.2(6) . . ?
O4 C28 C32A 110.6(9) . . ?
C29 C28 C32A 126.3(9) . . ?
C30 C29 C28 123.1(6) . . ?
C30 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
O5 C30 C29 129.5(6) . . ?
O5 C30 C31 111.7(6) . . ?
C29 C30 C31 118.8(6) . . ?
C32 S2 C35 92.9(4) . . ?
C33 C32 C28 131.6(8) . . ?
C33 C32 S2 110.4(5) . . ?
C28 C32 S2 117.1(6) . . ?
C34 C33 C32 110.4(7) . . ?
C34 C33 H33 124.8 . . ?
C32 C33 H33 124.8 . . ?
C35 C34 C33 113.1(7) . . ?
C35 C34 H34 123.4 . . ?
C33 C34 H34 123.4 . . ?
C34 C35 S2 112.4(6) . . ?
C34 C35 H35 123.8 . . ?
S2 C35 H35 123.8 . . ?
C32A S2A C35A 93.0(4) . . ?
C33A C32A C28 134.8(15) . . ?
C33A C32A S2A 110.5(5) . . ?
C28 C32A S2A 113.3(13) . . ?
C34A C33A C32A 110.6(8) . . ?
C34A C33A H33A 124.7 . . ?
C32A C33A H33A 124.7 . . ?
C35A C34A C33A 113.4(8) . . ?
C35A C34A H34A 123.3 . . ?
C33A C34A H34A 123.3 . . ?
C34A C35A S2A 112.5(6) . . ?
C34A C35A H35A 123.8 . . ?
S2A C35A H35A 123.8 . . ?
O6 C36 C37 124.1(6) . . ?
O6 C36 C40A 116.6(8) . . ?
C37 C36 C40A 119.2(8) . . ?
O6 C36 C40 115.8(6) . . ?
C37 C36 C40 120.1(6) . . ?
C38 C37 C36 122.9(6) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
O7 C38 C37 129.6(6) . . ?
O7 C38 C39 113.4(5) . . ?
C37 C38 C39 117.0(6) . . ?
F8 C39 F9 106.6(5) . . ?
F8 C39 F7 107.2(5) . . ?
F9 C39 F7 106.6(5) . . ?
F8 C39 C38 115.4(5) . . ?
F9 C39 C38 110.2(5) . . ?
F7 C39 C38 110.4(5) . . ?
C40 S3 C43 93.0(4) . . ?
C41 C40 C36 130.2(8) . . ?
C41 C40 S3 110.5(5) . . ?
C36 C40 S3 119.3(7) . . ?
C42 C41 C40 110.5(7) . . ?
C42 C41 H41A 124.7 . . ?
C40 C41 H41A 124.7 . . ?
C43 C42 C41 113.3(8) . . ?
C43 C42 H42A 123.4 . . ?
C41 C42 H42A 123.4 . . ?
C42 C43 S3 112.5(6) . . ?
C42 C43 H43A 123.8 . . ?
S3 C43 H43A 123.8 . . ?
C40A S3A C43A 93.0(4) . . ?
C41A C40A C36 124.4(12) . . ?
C41A C40A S3A 110.5(5) . . ?
C36 C40A S3A 125.1(10) . . ?
C42A C41A C40A 110.6(8) . . ?
C42A C41A H41B 124.7 . . ?
C40A C41A H41B 124.7 . . ?
C43A C42A C41A 113.3(8) . . ?
C43A C42A H42B 123.3 . . ?
C41A C42A H42B 123.3 . . ?
C42A C43A S3A 112.5(7) . . ?
C42A C43A H43B 123.8 . . ?
S3A C43A H43B 123.8 . . ?

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
C5 N1 C1 C2 -0.9(9) . . . . ?
Eu1 N1 C1 C2 178.1(5) . . . . ?
N1 C1 C2 C3 -0.6(10) . . . . ?
C1 C2 C3 C4 1.0(9) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C1 N1 C5 C4 1.9(9) . . . . ?
Eu1 N1 C5 C4 -177.0(4) . . . . ?
C1 N1 C5 C6 -179.0(5) . . . . ?
Eu1 N1 C5 C6 2.1(7) . . . . ?
C3 C4 C5 N1 -1.5(9) . . . . ?
C3 C4 C5 C6 179.5(6) . . . . ?
C14 N2 C6 C7 1.0(9) . . . . ?
Eu1 N2 C6 C7 -161.7(5) . . . . ?
C14 N2 C6 C5 -178.0(5) . . . . ?
Eu1 N2 C6 C5 19.3(7) . . . . ?
N1 C5 C6 N2 -14.0(8) . . . . ?
C4 C5 C6 N2 165.0(6) . . . . ?
N1 C5 C6 C7 166.9(6) . . . . ?
C4 C5 C6 C7 -14.0(9) . . . . ?
N2 C6 C7 C8 0.6(9) . . . . ?
C5 C6 C7 C8 179.6(6) . . . . ?
C6 C7 C8 C13 -1.2(9) . . . . ?
C6 C7 C8 C9 -179.8(6) . . . . ?
C12 O1 C9 C10 1.0(9) . . . . ?
C12 O1 C9 C8 -177.5(6) . . . . ?
C13 C8 C9 C10 -167.5(9) . . . . ?
C7 C8 C9 C10 10.9(13) . . . . ?
C13 C8 C9 O1 10.5(10) . . . . ?
C7 C8 C9 O1 -171.0(6) . . . . ?
O1 C9 C10 C11 -1.5(11) . . . . ?
C8 C9 C10 C11 176.6(8) . . . . ?
C9 C10 C11 C12 1.4(12) . . . . ?
C10 C11 C12 O1 -0.8(11) . . . . ?
C9 O1 C12 C11 0.0(9) . . . . ?
C7 C8 C13 C14 0.2(9) . . . . ?
C9 C8 C13 C14 178.7(6) . . . . ?
C6 N2 C14 C13 -2.1(9) . . . . ?
Eu1 N2 C14 C13 160.5(5) . . . . ?
C6 N2 C14 C15 178.6(5) . . . . ?
Eu1 N2 C14 C15 -18.8(7) . . . . ?
C8 C13 C14 N2 1.5(9) . . . . ?
C8 C13 C14 C15 -179.2(6) . . . . ?
C19 N3 C15 C16 -2.6(9) . . . . ?
Eu1 N3 C15 C16 169.1(5) . . . . ?
C19 N3 C15 C14 177.5(5) . . . . ?
Eu1 N3 C15 C14 -10.7(7) . . . . ?
N2 C14 C15 N3 19.3(8) . . . . ?
C13 C14 C15 N3 -160.0(6) . . . . ?
N2 C14 C15 C16 -160.5(6) . . . . ?
C13 C14 C15 C16 20.2(9) . . . . ?
N3 C15 C16 C17 1.7(10) . . . . ?
C14 C15 C16 C17 -178.5(6) . . . . ?
C15 C16 C17 C18 0.1(10) . . . . ?
C16 C17 C18 C19 -0.8(11) . . . . ?
C15 N3 C19 C18 1.9(10) . . . . ?
Eu1 N3 C19 C18 -169.8(5) . . . . ?
C17 C18 C19 N3 -0.2(11) . . . . ?
Eu1 O2 C20 C21 -19.3(10) . . . . ?
Eu1 O2 C20 C24B 168.0(8) . . . . ?
Eu1 O2 C20 C24 158.7(13) . . . . ?
Eu1 O2 C20 C23A 153.3(9) . . . . ?
F3A C23A C20 O2 43.1(17) . . . . ?
F2A C23A C20 O2 -70.9(15) . . . . ?
F1A C23A C20 O2 169.9(12) . . . . ?
F3A C23A C20 C21 -144.2(13) . . . . ?
F2A C23A C20 C21 101.8(14) . . . . ?
F1A C23A C20 C21 -17.4(19) . . . . ?
O2 C20 C21 C22 -1.6(11) . . . . ?
C24B C20 C21 C22 171.4(9) . . . . ?
C24 C20 C21 C22 -179.6(13) . . . . ?
C23A C20 C21 C22 -173.5(11) . . . . ?
Eu1 O3 C22 C24A -156.4(13) . . . . ?
Eu1 O3 C22 C21 18.5(11) . . . . ?
Eu1 O3 C22 C23 -163.2(5) . . . . ?
C20 C21 C22 O3 2.1(12) . . . . ?
C20 C21 C22 C24A 176.3(15) . . . . ?
C20 C21 C22 C23 -176.2(7) . . . . ?
F1 C23 C22 O3 167.5(7) . . . . ?
F2 C23 C22 O3 -69.2(10) . . . . ?
F3 C23 C22 O3 48.3(10) . . . . ?
F1 C23 C22 C21 -14.0(11) . . . . ?
F2 C23 C22 C21 109.2(9) . . . . ?
F3 C23 C22 C21 -133.2(8) . . . . ?
O2 C20 C24 C25 -20(2) . . . . ?
C21 C20 C24 C25 158.0(12) . . . . ?
O2 C20 C24 S1 156.9(16) . . . . ?
C21 C20 C24 S1 -25(3) . . . . ?
C27 S1 C24 C25 0.8(12) . . . . ?
C27 S1 C24 C20 -176(3) . . . . ?
C20 C24 C25 C26 176(3) . . . . ?
S1 C24 C25 C26 -1.8(15) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C25 C26 C27 S1 -2(3) . . . . ?
C24 S1 C27 C26 0(2) . . . . ?
O3 C22 C24A C25A -167.1(13) . . . . ?
C21 C22 C24A C25A 18(2) . . . . ?
O3 C22 C24A S1A 10(3) . . . . ?
C21 C22 C24A S1A -164.9(14) . . . . ?
C27A S1A C24A C22 -177(3) . . . . ?
C27A S1A C24A C25A 0.6(12) . . . . ?
C22 C24A C25A C26A 176(3) . . . . ?
S1A C24A C25A C26A -1.9(16) . . . . ?
C24A C25A C26A C27A 3(2) . . . . ?
C25A C26A C27A S1A -2(3) . . . . ?
C24A S1A C27A C26A 1(2) . . . . ?
O2 C20 C24B C25B 162.9(13) . . . . ?
C21 C20 C24B C25B -10.5(19) . . . . ?
O2 C20 C24B S1B -24.7(14) . . . . ?
C21 C20 C24B S1B 161.9(8) . . . . ?
C27B S1B C24B C25B -0.1(10) . . . . ?
C27B S1B C24B C20 -174.7(12) . . . . ?
C20 C24B C25B C26B 170(2) . . . . ?
S1B C24B C25B C26B -2.3(14) . . . . ?
C24B C25B C26B C27B 4.3(18) . . . . ?
C25B C26B C27B S1B -4.5(19) . . . . ?
C24B S1B C27B C26B 2.6(13) . . . . ?
Eu1 O4 C28 C29 8.1(11) . . . . ?
Eu1 O4 C28 C32 -173.1(6) . . . . ?
Eu1 O4 C28 C32A -173.0(18) . . . . ?
O4 C28 C29 C30 0.5(11) . . . . ?
C32 C28 C29 C30 -178.3(8) . . . . ?
C32A C28 C29 C30 -178(2) . . . . ?
Eu1 O5 C30 C29 -7.3(11) . . . . ?
Eu1 O5 C30 C31 173.6(4) . . . . ?
C28 C29 C30 O5 -0.5(12) . . . . ?
C28 C29 C30 C31 178.6(6) . . . . ?
F4A C31 C30 O5 22.9(18) . . . . ?
F4 C31 C30 O5 -66.7(11) . . . . ?
F5 C31 C30 O5 168.6(11) . . . . ?
F6A C31 C30 O5 162.9(17) . . . . ?
F6 C31 C30 O5 51.6(9) . . . . ?
F5A C31 C30 O5 -88.6(12) . . . . ?
F4A C31 C30 C29 -156.4(17) . . . . ?
F4 C31 C30 C29 114.0(11) . . . . ?
F5 C31 C30 C29 -10.7(13) . . . . ?
F6A C31 C30 C29 -16.4(19) . . . . ?
F6 C31 C30 C29 -127.7(9) . . . . ?
F5A C31 C30 C29 92.1(13) . . . . ?
O4 C28 C32 C33 160.5(9) . . . . ?
C29 C28 C32 C33 -20.6(15) . . . . ?
O4 C28 C32 S2 -7.5(11) . . . . ?
C29 C28 C32 S2 171.3(6) . . . . ?
C35 S2 C32 C33 2.5(7) . . . . ?
C35 S2 C32 C28 173.0(9) . . . . ?
C28 C32 C33 C34 -175.7(11) . . . . ?
S2 C32 C33 C34 -7.0(10) . . . . ?
C32 C33 C34 C35 9.4(13) . . . . ?
C33 C34 C35 S2 -7.6(13) . . . . ?
C32 S2 C35 C34 2.9(9) . . . . ?
O4 C28 C32A C33A -9(3) . . . . ?
C29 C28 C32A C33A 170.3(18) . . . . ?
O4 C28 C32A S2A -173.0(18) . . . . ?
C29 C28 C32A S2A 6(4) . . . . ?
C35A S2A C32A C33A -1.7(13) . . . . ?
C35A S2A C32A C28 167(3) . . . . ?
C28 C32A C33A C34A -165(4) . . . . ?
S2A C32A C33A C34A 0.0(17) . . . . ?
C32A C33A C34A C35A 2(3) . . . . ?
C33A C34A C35A S2A -4(3) . . . . ?
C32A S2A C35A C34A 3(2) . . . . ?
Eu1 O6 C36 C37 -13.6(10) . . . . ?
Eu1 O6 C36 C40A 168.3(15) . . . . ?
Eu1 O6 C36 C40 165.5(8) . . . . ?
O6 C36 C37 C38 6.3(10) . . . . ?
C40A C36 C37 C38 -175.6(16) . . . . ?
C40 C36 C37 C38 -172.7(9) . . . . ?
Eu1 O7 C38 C37 0.7(10) . . . . ?
Eu1 O7 C38 C39 -178.7(4) . . . . ?
C36 C37 C38 O7 -0.1(10) . . . . ?
C36 C37 C38 C39 179.2(5) . . . . ?
O7 C38 C39 F8 -174.7(5) . . . . ?
C37 C38 C39 F8 5.8(8) . . . . ?
O7 C38 C39 F9 -53.9(7) . . . . ?
C37 C38 C39 F9 126.6(6) . . . . ?
O7 C38 C39 F7 63.5(7) . . . . ?
C37 C38 C39 F7 -115.9(6) . . . . ?
O6 C36 C40 C41 177.8(13) . . . . ?
C37 C36 C40 C41 -3(2) . . . . ?
O6 C36 C40 S3 -4.8(15) . . . . ?
C37 C36 C40 S3 174.3(8) . . . . ?
C43 S3 C40 C41 -2.2(12) . . . . ?
C43 S3 C40 C36 180.0(13) . . . . ?
C36 C40 C41 C42 -177.6(18) . . . . ?
S3 C40 C41 C42 4.9(15) . . . . ?
C40 C41 C42 C43 -5.9(18) . . . . ?
C41 C42 C43 S3 4.3(19) . . . . ?
C40 S3 C43 C42 -1.2(15) . . . . ?
O6 C36 C40A C41A 2(3) . . . . ?
C37 C36 C40A C41A -175.8(14) . . . . ?
O6 C36 C40A S3A -174.8(17) . . . . ?
C37 C36 C40A S3A 7(3) . . . . ?
C43A S3A C40A C41A -0.6(13) . . . . ?
C43A S3A C40A C36 177(3) . . . . ?
C36 C40A C41A C42A -175(3) . . . . ?
S3A C40A C41A C42A 2.5(16) . . . . ?
C40A C41A C42A C43A -4(3) . . . . ?
C41A C42A C43A S3A 3(3) . . . . ?
C40A S3A C43A C42A -2(2) . . . . ?

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
C1 H1 O2 0.95 2.53 3.111(8) 119.6 . yes
C11 H11 F3A 0.95 2.33 2.861(19) 114.6 2_766 yes
C11 H11 S1B^c 0.95 2.95 3.575(11) 124.2 2_766 yes
C18 H18 F2 0.95 2.49 3.154(10) 126.9 1_455 yes
C19 H19 O6 0.95 2.50 3.040(8) 116.5 . yes
C34A H34A F2A 0.95 2.48 3.19(3) 131.7 2_667 yes
C35A H35A S1A 0.95 2.66 3.55(2) 157.0 2_677 yes
C37 H37 F6A 0.95 2.63 3.17(2) 116.4 1_545 yes
C42 H42A S1 0.95 2.99 3.601(16) 123.6 1_455 yes

_refine_diff_density_max         1.506
_refine_diff_density_min         -1.600
_refine_diff_density_rms         0.148



####################################################################### 
# 
# 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_Eustpytta
_database_code_depnum_ccdc_archive 'CCDC 1866579'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Eustpyttfa3
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H25 Eu F9 N3 O6 S4'
_chemical_formula_sum            'C43 H25 Eu F9 N3 O6 S4'
_chemical_formula_weight         1130.86

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.8000(10)
_cell_length_b                   12.3863(12)
_cell_length_c                   19.760(2)
_cell_angle_alpha                88.046(2)
_cell_angle_beta                 79.892(2)
_cell_angle_gamma                69.878(2)
_cell_volume                     2216.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.92

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.692
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39566
_diffrn_reflns_av_unetI/netI     0.0870
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.248
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11034
_reflns_number_gt                7609
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0841P)²+16.9935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11034
_refine_ls_number_parameters     752
_refine_ls_number_restraints     696
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.2065
_refine_ls_wR_factor_gt          0.1814
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.039
_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
Eu1 Eu 0.72444(5) 0.59990(3) 0.72689(2) 0.03302(14) Uani 1 1 d . . . . .
C23 C 0.9914(18) 0.6364(13) 0.8974(8) 0.0721(19) Uani 0.737(5) 1 d D U P A 1
F1 F 1.0296(10) 0.5857(8) 0.9538(4) 0.0730(17) Uani 0.737(5) 1 d D U P A 1
F2 F 1.1069(9) 0.6657(8) 0.8660(4) 0.0758(16) Uani 0.737(5) 1 d D U P A 1
F3 F 0.8815(11) 0.7394(7) 0.9181(5) 0.0772(18) Uani 0.737(5) 1 d D U P A 1
C23A C 0.963(2) 0.255(3) 0.8352(11) 0.0725(18) Uani 0.263(5) 1 d D U P A 2
F1A F 1.035(2) 0.2226(13) 0.8908(9) 0.0730(17) Uani 0.263(5) 1 d D U P A 2
F2A F 0.842(2) 0.2280(15) 0.8487(11) 0.0758(16) Uani 0.263(5) 1 d D U P A 2
F3A F 1.061(2) 0.1863(9) 0.7850(10) 0.0772(18) Uani 0.263(5) 1 d D U P A 2
F4 F 0.8009(5) 0.2458(4) 0.5840(3) 0.0522(13) Uani 1 1 d . . . . .
F5 F 0.5896(6) 0.2282(4) 0.6180(2) 0.0459(12) Uani 1 1 d . . . . .
F6 F 0.6066(5) 0.3697(4) 0.5564(2) 0.0441(11) Uani 1 1 d . . . . .
F7 F 0.9063(7) 0.9447(6) 0.7127(5) 0.090(2) Uani 1 1 d . . . . .
F8 F 0.6959(7) 1.0734(5) 0.7343(4) 0.0727(18) Uani 1 1 d . . . . .
F9 F 0.7654(9) 0.9721(5) 0.6390(3) 0.080(2) Uani 1 1 d . . . . .
O1 O 0.8710(6) 0.4153(4) 0.7685(3) 0.0384(12) Uani 1 1 d . . . . .
O2 O 0.8792(7) 0.6271(5) 0.8022(3) 0.0415(13) Uani 1 1 d . . . . .
O3 O 0.5713(6) 0.5102(4) 0.7976(3) 0.0360(12) Uani 1 1 d . . . . .
O4 O 0.7025(6) 0.4537(4) 0.6577(3) 0.0307(11) Uani 1 1 d . . . . .
O5 O 0.5671(7) 0.7306(5) 0.8174(3) 0.0490(15) Uani 1 1 d . . . . .
O6 O 0.7477(6) 0.7865(4) 0.7059(3) 0.0391(13) Uani 1 1 d . . . . .
N1 N 0.4668(7) 0.6919(5) 0.6902(4) 0.0384(15) Uani 1 1 d . . . . .
N2 N 0.7197(7) 0.6646(5) 0.5996(3) 0.0289(13) Uani 1 1 d . . . . .
N3 N 0.9756(7) 0.5536(5) 0.6451(3) 0.0336(14) Uani 1 1 d . . . . .
C1 C 0.3443(10) 0.6947(7) 0.7336(5) 0.048(2) Uani 1 1 d . . . . .
H1 H 0.352102 0.673523 0.779818 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2053(11) 0.7272(8) 0.7145(6) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.120193 0.729852 0.746885 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1962(10) 0.7554(8) 0.6470(6) 0.053(2) Uani 1 1 d . . . . .
H3 H 0.104100 0.776472 0.631725 0.063 Uiso 1 1 calc R U . . .
C4 C 0.3199(9) 0.7528(7) 0.6025(5) 0.045(2) Uani 1 1 d . . . . .
H4 H 0.314847 0.771479 0.555719 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4539(9) 0.7228(6) 0.6255(4) 0.0342(17) Uani 1 1 d . . . . .
C6 C 0.5900(8) 0.7250(6) 0.5799(4) 0.0316(16) Uani 1 1 d . . . . .
C7 C 0.5840(9) 0.7875(6) 0.5205(4) 0.0342(17) Uani 1 1 d . . . . .
H7 H 0.491102 0.828656 0.507951 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7122(9) 0.7907(7) 0.4792(4) 0.0351(17) Uani 1 1 d . . . . .
S1A S 0.8518(4) 0.8339(5) 0.3530(2) 0.0672(16) Uani 0.795(11) 1 d D U P B 1
C9A C 0.7074(9) 0.8545(10) 0.4172(5) 0.042(2) Uani 0.795(11) 1 d D U P B 1
C10A C 0.5736(7) 0.9463(10) 0.4023(4) 0.0344(19) Uani 0.795(11) 1 d D U P B 1
H10A H 0.478497 0.970724 0.430277 0.041 Uiso 0.795(11) 1 calc R U P B 1
C11A C 0.6162(10) 0.9912(11) 0.3372(5) 0.045(2) Uani 0.795(11) 1 d D U P B 1
H11A H 0.550770 1.055431 0.317963 0.055 Uiso 0.795(11) 1 calc R U P B 1
C12A C 0.7526(11) 0.9368(10) 0.3059(5) 0.059(3) Uani 0.795(11) 1 d D U P B 1
H12A H 0.791092 0.954187 0.260935 0.070 Uiso 0.795(11) 1 calc R U P B 1
S1B S 0.8749(15) 0.8886(17) 0.3721(8) 0.059(3) Uani 0.205(11) 1 d D U P B 2
C9B C 0.719(2) 0.872(4) 0.414(2) 0.048(3) Uani 0.205(11) 1 d D U P B 2
C10B C 0.5884(18) 0.941(4) 0.3844(19) 0.042(3) Uani 0.205(11) 1 d D U P B 2
H10B H 0.488023 0.951831 0.402338 0.050 Uiso 0.205(11) 1 calc R U P B 2
C11B C 0.645(3) 0.989(4) 0.3230(18) 0.047(3) Uani 0.205(11) 1 d D U P B 2
H11B H 0.583523 1.028820 0.291220 0.056 Uiso 0.205(11) 1 calc R U P B 2
C12B C 0.787(3) 0.974(3) 0.3139(15) 0.054(3) Uani 0.205(11) 1 d D U P B 2
H12B H 0.834634 1.007430 0.277751 0.065 Uiso 0.205(11) 1 calc R U P B 2
C13 C 0.8445(9) 0.7267(6) 0.4987(4) 0.0337(16) Uani 1 1 d . . . . .
H13 H 0.935135 0.724754 0.471106 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8447(8) 0.6646(6) 0.5595(4) 0.0310(16) Uani 1 1 d . . . . .
C15 C 0.9856(8) 0.5916(6) 0.5810(4) 0.0283(15) Uani 1 1 d . . . . .
C16 C 1.1201(9) 0.5640(7) 0.5360(4) 0.0346(17) Uani 1 1 d . . . . .
H16 H 1.124516 0.591110 0.490380 0.041 Uiso 1 1 calc R U . . .
C17 C 1.2473(9) 0.4963(6) 0.5592(4) 0.0354(17) Uani 1 1 d . . . . .
H17 H 1.340294 0.476059 0.529583 0.043 Uiso 1 1 calc R U . . .
C18 C 1.2375(9) 0.4587(7) 0.6257(4) 0.0371(18) Uani 1 1 d . . . . .
H18 H 1.323391 0.413223 0.642860 0.045 Uiso 1 1 calc R U . . .
C19 C 1.1009(8) 0.4884(6) 0.6665(4) 0.0333(16) Uani 1 1 d . . . . .
H19 H 1.094291 0.461622 0.712143 0.040 Uiso 1 1 calc R U . . .
C20 C 0.9330(9) 0.3836(6) 0.8210(4) 0.0384(18) Uani 1 1 d D . . . .
C21 C 0.9686(10) 0.4548(8) 0.8621(4) 0.045(2) Uani 1 1 d . . . . .
H21 H 1.013956 0.423078 0.900427 0.054 Uiso 1 1 calc R U . . .
C22 C 0.9414(8) 0.5683(6) 0.8498(3) 0.0363(17) Uani 1 1 d D . . . .
S2 S 0.8958(5) 0.1852(4) 0.8014(2) 0.0744(12) Uani 0.737(5) 1 d D U P A 1
C24 C 0.9795(13) 0.2556(6) 0.8412(6) 0.052(2) Uani 0.737(5) 1 d D U P A 1
C25 C 1.0836(9) 0.1783(6) 0.8828(4) 0.0215(17) Uani 0.737(5) 1 d D U P A 1
H25A H 1.147459 0.197751 0.907321 0.026 Uiso 0.737(5) 1 calc R U P A 1
C26 C 1.0678(12) 0.0677(7) 0.8783(6) 0.056(3) Uani 0.737(5) 1 d D U P A 1
H26A H 1.122522 0.002838 0.901223 0.067 Uiso 0.737(5) 1 calc R U P A 1
C27 C 0.9722(13) 0.0621(7) 0.8403(6) 0.057(3) Uani 0.737(5) 1 d D U P A 1
H27A H 0.948926 -0.005307 0.835357 0.068 Uiso 0.737(5) 1 calc R U P A 1
S2A S 0.9136(10) 0.7844(8) 0.8910(4) 0.044(2) Uani 0.263(5) 1 d D U P A 2
C24A C 0.982(3) 0.6401(9) 0.8918(13) 0.028(4) Uani 0.263(5) 1 d D U P A 2
C25A C 1.075(3) 0.5985(12) 0.9453(13) 0.034(4) Uani 0.263(5) 1 d D U P A 2
H25B H 1.116402 0.521248 0.958684 0.041 Uiso 0.263(5) 1 calc R U P A 2
C26A C 1.090(3) 0.6989(16) 0.9728(12) 0.044(4) Uani 0.263(5) 1 d D U P A 2
H26B H 1.157270 0.694223 1.003129 0.053 Uiso 0.263(5) 1 calc R U P A 2
C27A C 1.005(3) 0.7981(13) 0.9528(12) 0.048(4) Uani 0.263(5) 1 d D U P A 2
H27B H 0.995561 0.870330 0.971609 0.057 Uiso 0.263(5) 1 calc R U P A 2
C28 C 0.5365(8) 0.4232(6) 0.7933(4) 0.0330(16) Uani 1 1 d . . . . .
C29 C 0.5607(8) 0.3594(6) 0.7317(4) 0.0336(16) Uani 1 1 d . . . . .
H29 H 0.519974 0.300006 0.731951 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6417(8) 0.3803(6) 0.6709(4) 0.0323(17) Uani 1 1 d . . . . .
C31 C 0.6598(9) 0.3038(7) 0.6077(4) 0.0358(17) Uani 1 1 d . . . . .
S3 S 0.4538(5) 0.4564(3) 0.9314(2) 0.0517(12) Uani 0.674(9) 1 d D U P C 1
C32 C 0.466(3) 0.3877(15) 0.8576(4) 0.040(2) Uani 0.674(9) 1 d D U P C 1
C33 C 0.393(2) 0.3001(14) 0.8679(6) 0.049(2) Uani 0.674(9) 1 d D U P C 1
H33A H 0.381412 0.254265 0.833371 0.059 Uiso 0.674(9) 1 calc R U P C 1
C34 C 0.345(3) 0.2984(16) 0.9408(6) 0.049(2) Uani 0.674(9) 1 d D U P C 1
H34A H 0.298673 0.246225 0.960797 0.059 Uiso 0.674(9) 1 calc R U P C 1
C35 C 0.3692(19) 0.3743(12) 0.9780(5) 0.051(2) Uani 0.674(9) 1 d D U P C 1
H35A H 0.341337 0.381716 1.026621 0.061 Uiso 0.674(9) 1 calc R U P C 1
S3A S 0.4194(11) 0.2676(7) 0.8649(5) 0.052(2) Uani 0.326(9) 1 d D U P C 2
C32A C 0.458(5) 0.390(2) 0.8572(10) 0.044(3) Uani 0.326(9) 1 d D U P C 2
C33A C 0.403(4) 0.4613(16) 0.9214(12) 0.050(3) Uani 0.326(9) 1 d D U P C 2
H33B H 0.401659 0.537307 0.927650 0.060 Uiso 0.326(9) 1 calc R U P C 2
C34A C 0.351(4) 0.392(2) 0.9723(8) 0.052(3) Uani 0.326(9) 1 d D U P C 2
H34B H 0.320320 0.415201 1.019484 0.062 Uiso 0.326(9) 1 calc R U P C 2
C35A C 0.349(6) 0.294(3) 0.9489(9) 0.052(3) Uani 0.326(9) 1 d D U P C 2
H35B H 0.312054 0.243155 0.977062 0.062 Uiso 0.326(9) 1 calc R U P C 2
C36 C 0.5457(9) 0.8305(7) 0.8380(4) 0.041(2) Uani 1 1 d . . . . .
C37 C 0.6113(9) 0.9069(7) 0.8035(4) 0.0391(18) Uani 1 1 d . . . . .
H37 H 0.589684 0.980789 0.823567 0.047 Uiso 1 1 calc R U . . .
C38 C 0.7059(9) 0.8769(6) 0.7413(4) 0.0351(17) Uani 1 1 d . . . . .
C39 C 0.7663(10) 0.9678(7) 0.7078(5) 0.048(2) Uani 1 1 d . . . . .
S4 S 0.3494(5) 0.7852(3) 0.9386(2) 0.0997(12) Uani 1 1 d D . . . .
C40 C 0.4441(9) 0.8691(6) 0.9035(4) 0.055(2) Uani 1 1 d D . . . .
C41 C 0.4116(13) 0.9736(7) 0.9464(5) 0.074(4) Uani 1 1 d D . . . .
H41 H 0.448950 1.034676 0.935909 0.089 Uiso 1 1 calc R U . . .
C42 C 0.3121(18) 0.9638(11) 1.0071(6) 0.119(6) Uani 1 1 d D . . . .
H42 H 0.277330 1.019626 1.043706 0.143 Uiso 1 1 calc R U . . .
C43 C 0.2724(14) 0.8721(9) 1.0085(5) 0.101(5) Uani 1 1 d D . . . .
H43 H 0.206417 0.856723 1.045693 0.122 Uiso 1 1 calc R U . . .


_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
Eu1 O5 2.390(6) . ?
Eu1 O4 2.394(5) . ?
Eu1 O3 2.396(5) . ?
Eu1 O2 2.409(6) . ?
Eu1 O6 2.414(5) . ?
Eu1 O1 2.448(5) . ?
Eu1 N3 2.587(6) . ?
Eu1 N1 2.608(7) . ?
Eu1 N2 2.618(6) . ?
C23 F1 1.309(14) . ?
C23 F2 1.349(17) . ?
C23 F3 1.375(15) . ?
C23 C22 1.528(15) . ?
C23A F2A 1.32(2) . ?
C23A F3A 1.34(2) . ?
C23A F1A 1.38(2) . ?
C23A C20 1.54(3) . ?
F4 C31 1.327(9) . ?
F5 C31 1.332(9) . ?
F6 C31 1.342(9) . ?
F7 C39 1.322(11) . ?
F8 C39 1.327(10) . ?
F9 C39 1.360(12) . ?
O1 C20 1.277(9) . ?
O2 C22 1.280(9) . ?
O3 C28 1.247(9) . ?
O4 C30 1.245(9) . ?
O5 C36 1.251(10) . ?
O6 C38 1.244(9) . ?
N1 C5 1.337(10) . ?
N1 C1 1.338(11) . ?
N2 C14 1.337(10) . ?
N2 C6 1.351(9) . ?
N3 C15 1.335(9) . ?
N3 C19 1.347(9) . ?
C1 C2 1.397(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.359(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.481(11) . ?
C6 C7 1.383(11) . ?
C7 C8 1.385(12) . ?
C7 H7 0.9500 . ?
C8 C13 1.380(10) . ?
C8 C9A 1.434(10) . ?
C8 C9B 1.61(2) . ?
S1A C9A 1.679(7) . ?
S1A C12A 1.680(7) . ?
C9A C10A 1.478(7) . ?
C10A C11A 1.436(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.320(9) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
S1B C12B 1.679(7) . ?
S1B C9B 1.679(7) . ?
C9B C10B 1.481(7) . ?
C10B C11B 1.437(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.320(9) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13 C14 1.405(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.492(10) . ?
C15 C16 1.394(11) . ?
C16 C17 1.387(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(11) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.386(12) . ?
C20 C24 1.550(10) . ?
C21 C22 1.359(11) . ?
C21 H21 0.9500 . ?
C22 C24A 1.432(15) . ?
S2 C27 1.677(7) . ?
S2 C24 1.679(7) . ?
C24 C25 1.484(7) . ?
C25 C26 1.438(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.320(9) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
S2A C24A 1.679(7) . ?
S2A C27A 1.679(7) . ?
C24A C25A 1.481(8) . ?
C25A C26A 1.437(8) . ?
C25A H25B 0.9500 . ?
C26A C27A 1.320(9) . ?
C26A H26B 0.9500 . ?
C27A H27B 0.9500 . ?
C28 C29 1.413(11) . ?
C28 C32 1.465(11) . ?
C28 C32A 1.482(16) . ?
C29 C30 1.389(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.542(11) . ?
S3 C35 1.679(7) . ?
S3 C32 1.679(7) . ?
C32 C33 1.480(8) . ?
C33 C34 1.437(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.320(9) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
S3A C32A 1.678(7) . ?
S3A C35A 1.679(7) . ?
C32A C33A 1.481(7) . ?
C33A C34A 1.437(8) . ?
C33A H33B 0.9500 . ?
C34A C35A 1.320(9) . ?
C34A H34B 0.9500 . ?
C35A H35B 0.9500 . ?
C36 C37 1.413(12) . ?
C36 C40 1.468(10) . ?
C37 C38 1.379(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.525(12) . ?
S4 C40 1.677(7) . ?
S4 C43 1.678(7) . ?
C40 C41 1.481(7) . ?
C41 C42 1.437(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.320(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?

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
O5 Eu1 O4 135.6(2) . . ?
O5 Eu1 O3 70.33(19) . . ?
O4 Eu1 O3 72.60(17) . . ?
O5 Eu1 O2 72.7(2) . . ?
O4 Eu1 O2 140.76(18) . . ?
O3 Eu1 O2 103.91(19) . . ?
O5 Eu1 O6 71.28(19) . . ?
O4 Eu1 O6 135.20(17) . . ?
O3 Eu1 O6 140.70(18) . . ?
O2 Eu1 O6 71.94(18) . . ?
O5 Eu1 O1 113.13(19) . . ?
O4 Eu1 O1 73.52(18) . . ?
O3 Eu1 O1 68.40(18) . . ?
O2 Eu1 O1 69.25(18) . . ?
O6 Eu1 O1 136.82(19) . . ?
O5 Eu1 N3 141.7(2) . . ?
O4 Eu1 N3 82.34(19) . . ?
O3 Eu1 N3 142.14(19) . . ?
O2 Eu1 N3 78.1(2) . . ?
O6 Eu1 N3 76.55(19) . . ?
O1 Eu1 N3 77.64(19) . . ?
O5 Eu1 N1 72.6(2) . . ?
O4 Eu1 N1 75.31(19) . . ?
O3 Eu1 N1 75.7(2) . . ?
O2 Eu1 N1 143.1(2) . . ?
O6 Eu1 N1 85.3(2) . . ?
O1 Eu1 N1 137.87(19) . . ?
N3 Eu1 N1 125.1(2) . . ?
O5 Eu1 N2 118.73(19) . . ?
O4 Eu1 N2 69.54(17) . . ?
O3 Eu1 N2 128.97(19) . . ?
O2 Eu1 N2 127.06(19) . . ?
O6 Eu1 N2 65.68(18) . . ?
O1 Eu1 N2 128.14(18) . . ?
N3 Eu1 N2 62.65(19) . . ?
N1 Eu1 N2 62.6(2) . . ?
F1 C23 F2 105.9(12) . . ?
F1 C23 F3 106.0(12) . . ?
F2 C23 F3 104.7(12) . . ?
F1 C23 C22 115.9(11) . . ?
F2 C23 C22 112.7(11) . . ?
F3 C23 C22 110.8(10) . . ?
F2A C23A F3A 110(2) . . ?
F2A C23A F1A 106.8(19) . . ?
F3A C23A F1A 101.6(18) . . ?
F2A C23A C20 113.4(16) . . ?
F3A C23A C20 112.7(16) . . ?
F1A C23A C20 111.1(15) . . ?
C20 O1 Eu1 135.0(5) . . ?
C22 O2 Eu1 134.3(4) . . ?
C28 O3 Eu1 136.6(5) . . ?
C30 O4 Eu1 132.6(5) . . ?
C36 O5 Eu1 137.4(6) . . ?
C38 O6 Eu1 133.5(5) . . ?
C5 N1 C1 117.6(8) . . ?
C5 N1 Eu1 121.5(5) . . ?
C1 N1 Eu1 120.2(6) . . ?
C14 N2 C6 118.6(6) . . ?
C14 N2 Eu1 119.3(4) . . ?
C6 N2 Eu1 119.9(5) . . ?
C15 N3 C19 118.1(7) . . ?
C15 N3 Eu1 121.8(5) . . ?
C19 N3 Eu1 120.1(5) . . ?
N1 C1 C2 123.4(9) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 117.6(9) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 119.5(9) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.7(9) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 122.0(8) . . ?
N1 C5 C6 116.2(7) . . ?
C4 C5 C6 121.7(8) . . ?
N2 C6 C7 121.6(7) . . ?
N2 C6 C5 117.0(7) . . ?
C7 C6 C5 121.4(7) . . ?
C6 C7 C8 120.7(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C13 C8 C7 117.4(7) . . ?
C13 C8 C9A 121.4(8) . . ?
C7 C8 C9A 121.1(7) . . ?
C13 C8 C9B 117.1(10) . . ?
C7 C8 C9B 125.3(10) . . ?
C9A S1A C12A 92.5(3) . . ?
C8 C9A C10A 123.6(7) . . ?
C8 C9A S1A 124.3(6) . . ?
C10A C9A S1A 112.1(4) . . ?
C11A C10A C9A 106.3(5) . . ?
C11A C10A H10A 126.9 . . ?
C9A C10A H10A 126.9 . . ?
C12A C11A C10A 115.3(6) . . ?
C12A C11A H11A 122.4 . . ?
C10A C11A H11A 122.4 . . ?
C11A C12A S1A 113.6(5) . . ?
C11A C12A H12A 123.2 . . ?
S1A C12A H12A 123.2 . . ?
C12B S1B C9B 92.5(4) . . ?
C10B C9B C8 123.8(16) . . ?
C10B C9B S1B 112.0(5) . . ?
C8 C9B S1B 124.1(15) . . ?
C11B C10B C9B 105.9(5) . . ?
C11B C10B H10B 127.1 . . ?
C9B C10B H10B 127.1 . . ?
C12B C11B C10B 115.3(7) . . ?
C12B C11B H11B 122.4 . . ?
C10B C11B H11B 122.4 . . ?
C11B C12B S1B 113.6(6) . . ?
C11B C12B H12B 123.2 . . ?
S1B C12B H12B 123.2 . . ?
C8 C13 C14 119.8(7) . . ?
C8 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
N2 C14 C13 121.9(7) . . ?
N2 C14 C15 116.8(6) . . ?
C13 C14 C15 121.2(7) . . ?
N3 C15 C16 122.1(7) . . ?
N3 C15 C14 116.5(7) . . ?
C16 C15 C14 121.4(6) . . ?
C17 C16 C15 118.6(7) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C18 C17 C16 119.4(7) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 118.5(7) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
N3 C19 C18 123.4(7) . . ?
N3 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
O1 C20 C21 125.0(7) . . ?
O1 C20 C23A 112.4(9) . . ?
C21 C20 C23A 122.5(9) . . ?
O1 C20 C24 119.9(7) . . ?
C21 C20 C24 115.1(7) . . ?
C22 C21 C20 122.6(7) . . ?
C22 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
O2 C22 C21 128.1(6) . . ?
O2 C22 C24A 109.9(8) . . ?
C21 C22 C24A 122.0(9) . . ?
O2 C22 C23 114.4(7) . . ?
C21 C22 C23 117.5(7) . . ?
C27 S2 C24 92.4(3) . . ?
C25 C24 C20 137.1(7) . . ?
C25 C24 S2 112.2(4) . . ?
C20 C24 S2 110.6(6) . . ?
C26 C25 C24 105.7(5) . . ?
C26 C25 H25A 127.2 . . ?
C24 C25 H25A 127.2 . . ?
C27 C26 C25 115.7(6) . . ?
C27 C26 H26A 122.1 . . ?
C25 C26 H26A 122.1 . . ?
C26 C27 S2 113.6(6) . . ?
C26 C27 H27A 123.2 . . ?
S2 C27 H27A 123.2 . . ?
C24A S2A C27A 92.5(4) . . ?
C22 C24A C25A 124.9(11) . . ?
C22 C24A S2A 122.7(10) . . ?
C25A C24A S2A 112.1(4) . . ?
C26A C25A C24A 105.8(5) . . ?
C26A C25A H25B 127.1 . . ?
C24A C25A H25B 127.1 . . ?
C27A C26A C25A 115.2(6) . . ?
C27A C26A H26B 122.4 . . ?
C25A C26A H26B 122.4 . . ?
C26A C27A S2A 113.6(6) . . ?
C26A C27A H27B 123.2 . . ?
S2A C27A H27B 123.2 . . ?
O3 C28 C29 124.3(7) . . ?
O3 C28 C32 116.0(7) . . ?
C29 C28 C32 119.7(7) . . ?
O3 C28 C32A 116.6(9) . . ?
C29 C28 C32A 119.0(9) . . ?
C30 C29 C28 122.5(7) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
O4 C30 C29 130.4(7) . . ?
O4 C30 C31 112.7(7) . . ?
C29 C30 C31 116.9(7) . . ?
F4 C31 F5 107.6(6) . . ?
F4 C31 F6 106.6(6) . . ?
F5 C31 F6 106.2(6) . . ?
F4 C31 C30 111.3(6) . . ?
F5 C31 C30 115.0(7) . . ?
F6 C31 C30 109.7(6) . . ?
C35 S3 C32 92.5(3) . . ?
C28 C32 C33 128.8(8) . . ?
C28 C32 S3 118.9(7) . . ?
C33 C32 S3 112.2(4) . . ?
C34 C33 C32 106.0(5) . . ?
C34 C33 H33A 127.0 . . ?
C32 C33 H33A 127.0 . . ?
C35 C34 C33 115.5(6) . . ?
C35 C34 H34A 122.2 . . ?
C33 C34 H34A 122.2 . . ?
C34 C35 S3 113.7(6) . . ?
C34 C35 H35A 123.2 . . ?
S3 C35 H35A 123.2 . . ?
C32A S3A C35A 92.5(4) . . ?
C33A C32A C28 123.9(12) . . ?
C33A C32A S3A 112.0(5) . . ?
C28 C32A S3A 124.1(11) . . ?
C34A C33A C32A 105.9(6) . . ?
C34A C33A H33B 127.1 . . ?
C32A C33A H33B 127.1 . . ?
C35A C34A C33A 115.3(6) . . ?
C35A C34A H34B 122.3 . . ?
C33A C34A H34B 122.3 . . ?
C34A C35A S3A 113.7(6) . . ?
C34A C35A H35B 123.2 . . ?
S3A C35A H35B 123.2 . . ?
O5 C36 C37 125.2(8) . . ?
O5 C36 C40 116.2(8) . . ?
C37 C36 C40 118.6(7) . . ?
C38 C37 C36 121.7(7) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
O6 C38 C37 129.8(8) . . ?
O6 C38 C39 113.2(7) . . ?
C37 C38 C39 116.9(7) . . ?
F7 C39 F8 105.6(7) . . ?
F7 C39 F9 104.5(9) . . ?
F8 C39 F9 107.7(8) . . ?
F7 C39 C38 112.1(8) . . ?
F8 C39 C38 114.5(8) . . ?
F9 C39 C38 111.7(7) . . ?
C40 S4 C43 92.6(3) . . ?
C36 C40 C41 129.7(7) . . ?
C36 C40 S4 118.1(6) . . ?
C41 C40 S4 112.2(4) . . ?
C42 C41 C40 106.0(5) . . ?
C42 C41 H41 127.0 . . ?
C40 C41 H41 127.0 . . ?
C43 C42 C41 115.4(6) . . ?
C43 C42 H42 122.3 . . ?
C41 C42 H42 122.3 . . ?
C42 C43 S4 113.7(6) . . ?
C42 C43 H43 123.1 . . ?
S4 C43 H43 123.1 . . ?

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
C5 N1 C1 C2 0.5(12) . . . . ?
Eu1 N1 C1 C2 -170.5(7) . . . . ?
N1 C1 C2 C3 1.3(14) . . . . ?
C1 C2 C3 C4 -1.3(14) . . . . ?
C2 C3 C4 C5 -0.5(13) . . . . ?
C1 N1 C5 C4 -2.5(11) . . . . ?
Eu1 N1 C5 C4 168.5(6) . . . . ?
C1 N1 C5 C6 176.7(7) . . . . ?
Eu1 N1 C5 C6 -12.3(8) . . . . ?
C3 C4 C5 N1 2.5(12) . . . . ?
C3 C4 C5 C6 -176.6(8) . . . . ?
C14 N2 C6 C7 -1.1(10) . . . . ?
Eu1 N2 C6 C7 161.9(5) . . . . ?
C14 N2 C6 C5 179.9(6) . . . . ?
Eu1 N2 C6 C5 -17.1(8) . . . . ?
N1 C5 C6 N2 19.3(9) . . . . ?
C4 C5 C6 N2 -161.5(7) . . . . ?
N1 C5 C6 C7 -159.7(7) . . . . ?
C4 C5 C6 C7 19.5(11) . . . . ?
N2 C6 C7 C8 -0.4(11) . . . . ?
C5 C6 C7 C8 178.6(7) . . . . ?
C6 C7 C8 C13 1.8(11) . . . . ?
C6 C7 C8 C9A 179.5(9) . . . . ?
C6 C7 C8 C9B -172(3) . . . . ?
C13 C8 C9A C10A -163.9(11) . . . . ?
C7 C8 C9A C10A 18.5(18) . . . . ?
C13 C8 C9A S1A 16.3(16) . . . . ?
C7 C8 C9A S1A -161.3(9) . . . . ?
C12A S1A C9A C8 179.6(12) . . . . ?
C12A S1A C9A C10A -0.2(11) . . . . ?
C8 C9A C10A C11A 177.7(12) . . . . ?
S1A C9A C10A C11A -2.5(13) . . . . ?
C9A C10A C11A C12A 4.9(16) . . . . ?
C10A C11A C12A S1A -5.3(18) . . . . ?
C9A S1A C12A C11A 3.1(14) . . . . ?
C13 C8 C9B C10B 177(4) . . . . ?
C7 C8 C9B C10B -9(6) . . . . ?
C13 C8 C9B S1B -4(5) . . . . ?
C7 C8 C9B S1B 170(3) . . . . ?
C12B S1B C9B C10B -4(4) . . . . ?
C12B S1B C9B C8 177(4) . . . . ?
C8 C9B C10B C11B -174(5) . . . . ?
S1B C9B C10B C11B 7(4) . . . . ?
C9B C10B C11B C12B -9(5) . . . . ?
C10B C11B C12B S1B 6(5) . . . . ?
C9B S1B C12B C11B -1(5) . . . . ?
C7 C8 C13 C14 -1.8(11) . . . . ?
C9A C8 C13 C14 -179.4(9) . . . . ?
C9B C8 C13 C14 173(2) . . . . ?
C6 N2 C14 C13 1.1(10) . . . . ?
Eu1 N2 C14 C13 -161.9(5) . . . . ?
C6 N2 C14 C15 -176.7(6) . . . . ?
Eu1 N2 C14 C15 20.3(8) . . . . ?
C8 C13 C14 N2 0.4(11) . . . . ?
C8 C13 C14 C15 178.0(7) . . . . ?
C19 N3 C15 C16 1.2(11) . . . . ?
Eu1 N3 C15 C16 -178.0(5) . . . . ?
C19 N3 C15 C14 -179.3(6) . . . . ?
Eu1 N3 C15 C14 1.4(9) . . . . ?
N2 C14 C15 N3 -14.4(10) . . . . ?
C13 C14 C15 N3 167.8(7) . . . . ?
N2 C14 C15 C16 165.1(7) . . . . ?
C13 C14 C15 C16 -12.7(11) . . . . ?
N3 C15 C16 C17 -0.9(11) . . . . ?
C14 C15 C16 C17 179.7(7) . . . . ?
C15 C16 C17 C18 -0.2(11) . . . . ?
C16 C17 C18 C19 1.0(12) . . . . ?
C15 N3 C19 C18 -0.4(11) . . . . ?
Eu1 N3 C19 C18 178.9(6) . . . . ?
C17 C18 C19 N3 -0.7(12) . . . . ?
Eu1 O1 C20 C21 -19.8(13) . . . . ?
Eu1 O1 C20 C23A 159.5(9) . . . . ?
Eu1 O1 C20 C24 162.6(7) . . . . ?
F2A C23A C20 O1 -61.6(18) . . . . ?
F3A C23A C20 O1 64.8(17) . . . . ?
F1A C23A C20 O1 178.0(14) . . . . ?
F2A C23A C20 C21 117.6(16) . . . . ?
F3A C23A C20 C21 -115.9(16) . . . . ?
F1A C23A C20 C21 -3(2) . . . . ?
O1 C20 C21 C22 -0.6(14) . . . . ?
C23A C20 C21 C22 -179.8(11) . . . . ?
C24 C20 C21 C22 177.2(9) . . . . ?
Eu1 O2 C22 C21 18.0(13) . . . . ?
Eu1 O2 C22 C24A -162.0(14) . . . . ?
Eu1 O2 C22 C23 -162.8(8) . . . . ?
C20 C21 C22 O2 1.5(14) . . . . ?
C20 C21 C22 C24A -178.5(16) . . . . ?
C20 C21 C22 C23 -177.7(10) . . . . ?
F1 C23 C22 O2 167.6(11) . . . . ?
F2 C23 C22 O2 -70.1(12) . . . . ?
F3 C23 C22 O2 46.8(14) . . . . ?
F1 C23 C22 C21 -13.1(16) . . . . ?
F2 C23 C22 C21 109.2(11) . . . . ?
F3 C23 C22 C21 -133.8(11) . . . . ?
O1 C20 C24 C25 159.7(12) . . . . ?
C21 C20 C24 C25 -18.2(19) . . . . ?
O1 C20 C24 S2 -16.0(13) . . . . ?
C21 C20 C24 S2 166.1(7) . . . . ?
C27 S2 C24 C25 5.2(10) . . . . ?
C27 S2 C24 C20 -177.9(9) . . . . ?
C20 C24 C25 C26 -179.9(14) . . . . ?
S2 C24 C25 C26 -4.2(12) . . . . ?
C24 C25 C26 C27 0.7(15) . . . . ?
C25 C26 C27 S2 3.2(16) . . . . ?
C24 S2 C27 C26 -4.9(12) . . . . ?
O2 C22 C24A C25A -171(2) . . . . ?
C21 C22 C24A C25A 9(3) . . . . ?
O2 C22 C24A S2A 16(3) . . . . ?
C21 C22 C24A S2A -164.1(15) . . . . ?
C27A S2A C24A C22 177(2) . . . . ?
C27A S2A C24A C25A 3(2) . . . . ?
C22 C24A C25A C26A 178(3) . . . . ?
S2A C24A C25A C26A -7(3) . . . . ?
C24A C25A C26A C27A 10(3) . . . . ?
C25A C26A C27A S2A -8(3) . . . . ?
C24A S2A C27A C26A 3(3) . . . . ?
Eu1 O3 C28 C29 -14.6(12) . . . . ?
Eu1 O3 C28 C32 165.5(12) . . . . ?
Eu1 O3 C28 C32A 168(2) . . . . ?
O3 C28 C29 C30 7.6(12) . . . . ?
C32 C28 C29 C30 -172.4(13) . . . . ?
C32A C28 C29 C30 -175(2) . . . . ?
Eu1 O4 C30 C29 1.7(11) . . . . ?
Eu1 O4 C30 C31 -179.6(4) . . . . ?
C28 C29 C30 O4 -1.5(12) . . . . ?
C28 C29 C30 C31 179.8(6) . . . . ?
O4 C30 C31 F4 61.0(8) . . . . ?
C29 C30 C31 F4 -120.1(7) . . . . ?
O4 C30 C31 F5 -176.3(6) . . . . ?
C29 C30 C31 F5 2.6(9) . . . . ?
O4 C30 C31 F6 -56.7(8) . . . . ?
C29 C30 C31 F6 122.2(7) . . . . ?
O3 C28 C32 C33 170(2) . . . . ?
C29 C28 C32 C33 -10(3) . . . . ?
O3 C28 C32 S3 -6(2) . . . . ?
C29 C28 C32 S3 173.9(11) . . . . ?
C35 S3 C32 C28 -179.6(18) . . . . ?
C35 S3 C32 C33 3.5(19) . . . . ?
C28 C32 C33 C34 179(2) . . . . ?
S3 C32 C33 C34 -4(2) . . . . ?
C32 C33 C34 C35 3(3) . . . . ?
C33 C34 C35 S3 0(3) . . . . ?
C32 S3 C35 C34 -2(2) . . . . ?
O3 C28 C32A C33A 9(5) . . . . ?
C29 C28 C32A C33A -169(3) . . . . ?
O3 C28 C32A S3A -173(3) . . . . ?
C29 C28 C32A S3A 10(5) . . . . ?
C35A S3A C32A C33A -5(4) . . . . ?
C35A S3A C32A C28 176(4) . . . . ?
C28 C32A C33A C34A -173(4) . . . . ?
S3A C32A C33A C34A 8(4) . . . . ?
C32A C33A C34A C35A -7(5) . . . . ?
C33A C34A C35A S3A 4(5) . . . . ?
C32A S3A C35A C34A 1(5) . . . . ?
Eu1 O5 C36 C37 7.0(14) . . . . ?
Eu1 O5 C36 C40 -172.9(6) . . . . ?
O5 C36 C37 C38 1.2(13) . . . . ?
C40 C36 C37 C38 -179.0(8) . . . . ?
Eu1 O6 C38 C37 -10.2(13) . . . . ?
Eu1 O6 C38 C39 172.2(5) . . . . ?
C36 C37 C38 O6 0.8(13) . . . . ?
C36 C37 C38 C39 178.2(7) . . . . ?
O6 C38 C39 F7 -76.3(10) . . . . ?
C37 C38 C39 F7 105.8(9) . . . . ?
O6 C38 C39 F8 163.4(8) . . . . ?
C37 C38 C39 F8 -14.5(11) . . . . ?
O6 C38 C39 F9 40.6(10) . . . . ?
C37 C38 C39 F9 -137.3(8) . . . . ?
O5 C36 C40 C41 170.4(10) . . . . ?
C37 C36 C40 C41 -9.5(15) . . . . ?
O5 C36 C40 S4 -8.3(11) . . . . ?
C37 C36 C40 S4 171.8(7) . . . . ?
C43 S4 C40 C36 176.6(9) . . . . ?
C43 S4 C40 C41 -2.3(10) . . . . ?
C36 C40 C41 C42 -175.9(12) . . . . ?
S4 C40 C41 C42 2.9(14) . . . . ?
C40 C41 C42 C43 -2(2) . . . . ?
C41 C42 C43 S4 1(2) . . . . ?
C40 S4 C43 C42 1.0(15) . . . . ?

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
C1 H1 O3 0.95 2.46 3.010(11) 116.7 . yes
C2 H2 F2 0.95 2.46 3.133(14) 128.2 1_455 yes
C12A H12A S2 0.95 3.01 3.566(10) 118.5 2_766 yes
C10B H10B F9 0.95 2.60 3.37(2) 138.1 2_676 yes
C19 H19 O1 0.95 2.51 3.106(10) 120.4 . yes
C26 H26A S4 0.95 3.01 3.938(8) 165.1 1_645 yes
C33A H33B S4 0.95 2.94 3.882(15) 170.2 . yes
C42 H42 S2A 0.95 2.70 3.577(13) 153.4 2_677 yes
C43 H43 F2A 0.95 2.35 3.219(19) 151.7 2_667 yes

_refine_diff_density_max         2.241
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.178

####################################################################### 
# 
# 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_Tbstpytta
_database_code_depnum_ccdc_archive 'CCDC 1866580'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            Tbstpyttfa3
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H25 F9 N3 O6 S4 Tb'
_chemical_formula_sum            'C43 H25 F9 N3 O6 S4 Tb'
_chemical_formula_weight         1137.82

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.8630(6)
_cell_length_b                   12.2319(7)
_cell_length_c                   19.6295(12)
_cell_angle_alpha                87.9550(10)
_cell_angle_beta                 80.144(2)
_cell_angle_gamma                69.8490(10)
_cell_volume                     2189.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.05

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.896
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7777
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7777
_reflns_number_gt                6758
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0664P)²+11.2117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7777
_refine_ls_number_parameters     808
_refine_ls_number_restraints     1820
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1397
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      0.980
_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 0.27371(4) 0.40187(3) 0.27389(2) 0.03744(12) Uani 1 1 d . . . . .
F1 F -0.0611(15) 0.4214(12) 0.0550(6) 0.073(2) Uani 0.440(14) 1 d D U P A 1
F2 F 0.1283(13) 0.2627(9) 0.0745(7) 0.067(2) Uani 0.440(14) 1 d D U P A 1
F3 F -0.0770(15) 0.3059(12) 0.1377(6) 0.0724(19) Uani 0.440(14) 1 d D U P A 1
F1A F 0.0946(11) 0.2388(6) 0.1032(6) 0.0673(19) Uani 0.560(14) 1 d D U P A 2
F2A F -0.0159(12) 0.4054(10) 0.0431(4) 0.0717(19) Uani 0.560(14) 1 d D U P A 2
F3A F -0.1274(10) 0.3557(11) 0.1354(5) 0.0753(19) Uani 0.560(14) 1 d D U P A 2
F4 F 0.0908(5) 0.0575(5) 0.2915(3) 0.0845(16) Uani 1 1 d . . . . .
F5 F 0.2987(5) -0.0741(4) 0.2698(3) 0.0711(13) Uani 1 1 d . . . . .
F6 F 0.2344(7) 0.0298(4) 0.3645(2) 0.0777(15) Uani 1 1 d . . . . .
F7 F 0.2016(4) 0.7557(4) 0.4191(2) 0.0555(10) Uani 1 1 d . . . . .
F8 F 0.4129(5) 0.7700(4) 0.3850(2) 0.0512(10) Uani 1 1 d . . . . .
F9 F 0.3934(4) 0.6268(4) 0.44559(18) 0.0470(9) Uani 1 1 d . . . . .
O1 O 0.1320(5) 0.5864(4) 0.2313(2) 0.0429(10) Uani 1 1 d . . . . .
O2 O 0.1218(6) 0.3743(4) 0.1985(2) 0.0470(11) Uani 1 1 d . . . . .
O3 O 0.4292(6) 0.2711(4) 0.1839(2) 0.0521(12) Uani 1 1 d . . . . .
O4 O 0.2492(5) 0.2168(4) 0.2955(2) 0.0430(10) Uani 1 1 d . . . . .
O5 O 0.4242(5) 0.4912(4) 0.2032(2) 0.0409(10) Uani 1 1 d . . . . .
O6 O 0.2937(5) 0.5480(4) 0.3433(2) 0.0369(9) Uani 1 1 d . . . . .
N1 N 0.5284(6) 0.3086(5) 0.3112(3) 0.0433(12) Uani 1 1 d . . . . .
N2 N 0.2765(5) 0.3365(4) 0.4010(3) 0.0338(10) Uani 1 1 d . . . . .
N3 N 0.0254(6) 0.4491(4) 0.3530(3) 0.0363(11) Uani 1 1 d . . . . .
C1 C 0.6512(8) 0.3056(6) 0.2674(4) 0.0501(16) Uani 1 1 d . . . . .
H1 H 0.644010 0.327288 0.220892 0.060 Uiso 1 1 calc R U . . .
C2 C 0.7862(8) 0.2724(6) 0.2875(4) 0.0571(18) Uani 1 1 d . . . . .
H2 H 0.870563 0.270731 0.255233 0.068 Uiso 1 1 calc R U . . .
C3 C 0.7973(8) 0.2415(7) 0.3550(4) 0.0572(18) Uani 1 1 d . . . . .
H3 H 0.889321 0.219072 0.370163 0.069 Uiso 1 1 calc R U . . .
C4 C 0.6733(8) 0.2437(6) 0.4001(4) 0.0512(17) Uani 1 1 d . . . . .
H4 H 0.677877 0.223423 0.446994 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5405(7) 0.2762(5) 0.3756(4) 0.0403(13) Uani 1 1 d . . . . .
C6 C 0.4033(7) 0.2754(5) 0.4211(3) 0.0366(13) Uani 1 1 d . . . . .
C7 C 0.4103(7) 0.2099(6) 0.4810(3) 0.0403(14) Uani 1 1 d . . . . .
H7 H 0.502520 0.167188 0.493655 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2814(7) 0.2074(5) 0.5222(3) 0.0388(13) Uani 1 1 d . . . . .
S1A S 0.1366(4) 0.1571(5) 0.6456(2) 0.0732(15) Uani 0.817(13) 1 d D U P B 1
C9A C 0.2854(8) 0.1398(10) 0.5846(4) 0.0446(17) Uani 0.817(13) 1 d D U P B 1
C10A C 0.4120(7) 0.0569(8) 0.6040(4) 0.0359(16) Uani 0.817(13) 1 d D U P B 1
H10A H 0.507991 0.037437 0.577889 0.043 Uiso 0.817(13) 1 calc R U P B 1
C11A C 0.3759(8) 0.0065(8) 0.6680(4) 0.0490(19) Uani 0.817(13) 1 d D U P B 1
H11A H 0.444799 -0.054936 0.688210 0.059 Uiso 0.817(13) 1 calc R U P B 1
C12A C 0.2351(9) 0.0547(9) 0.6967(4) 0.063(2) Uani 0.817(13) 1 d D U P B 1
H12A H 0.194257 0.034302 0.740631 0.076 Uiso 0.817(13) 1 calc R U P B 1
S1B S 0.1264(15) 0.1060(19) 0.6252(9) 0.061(3) Uani 0.183(13) 1 d D U P B 2
C9B C 0.284(2) 0.124(4) 0.588(2) 0.051(3) Uani 0.183(13) 1 d D U P B 2
C10B C 0.4014(18) 0.059(4) 0.6216(18) 0.045(3) Uani 0.183(13) 1 d D U P B 2
H10B H 0.501925 0.046626 0.604625 0.054 Uiso 0.183(13) 1 calc R U P B 2
C11B C 0.347(3) 0.016(4) 0.6851(16) 0.052(3) Uani 0.183(13) 1 d D U P B 2
H11B H 0.404165 -0.015807 0.719985 0.062 Uiso 0.183(13) 1 calc R U P B 2
C12B C 0.206(3) 0.025(3) 0.6899(14) 0.058(3) Uani 0.183(13) 1 d D U P B 2
H12B H 0.156866 -0.009176 0.725233 0.069 Uiso 0.183(13) 1 calc R U P B 2
C13 C 0.1509(7) 0.2730(5) 0.5012(3) 0.0359(13) Uani 1 1 d . . . . .
H13 H 0.060291 0.274769 0.527959 0.043 Uiso 1 1 calc R U . . .
C14 C 0.1524(7) 0.3364(5) 0.4409(3) 0.0330(12) Uani 1 1 d . . . . .
C15 C 0.0139(7) 0.4097(5) 0.4181(3) 0.0336(12) Uani 1 1 d . . . . .
C16 C -0.1208(7) 0.4369(5) 0.4621(3) 0.0359(13) Uani 1 1 d . . . . .
H16 H -0.126561 0.408629 0.507769 0.043 Uiso 1 1 calc R U . . .
C17 C -0.2461(7) 0.5061(6) 0.4379(3) 0.0413(14) Uani 1 1 d . . . . .
H17 H -0.338991 0.526763 0.467069 0.050 Uiso 1 1 calc R U . . .
C18 C -0.2342(7) 0.5443(6) 0.3712(3) 0.0424(14) Uani 1 1 d . . . . .
H18 H -0.318764 0.590367 0.353089 0.051 Uiso 1 1 calc R U . . .
C19 C -0.0973(7) 0.5143(5) 0.3311(3) 0.0395(14) Uani 1 1 d . . . . .
H19 H -0.089752 0.541838 0.285265 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0726(8) 0.6190(6) 0.1787(4) 0.0454(15) Uani 1 1 d . . . . .
C21 C 0.0350(8) 0.5481(7) 0.1367(3) 0.0489(16) Uani 1 1 d . . . . .
H21 H -0.009995 0.581167 0.098134 0.059 Uiso 1 1 calc R U . . .
C22 C 0.0619(6) 0.4290(5) 0.1496(3) 0.0439(14) Uani 1 1 d D . . . .
C23 C 0.0132(8) 0.3609(7) 0.1048(3) 0.0549(16) Uani 1 1 d D . . . .
S2A S -0.0866(6) 0.8263(5) 0.1133(3) 0.0682(15) Uani 0.502(8) 1 d D U P C 1
C24A C 0.035(2) 0.7517(10) 0.1634(11) 0.062(2) Uani 0.502(8) 1 d D U P C 1
C25A C 0.116(2) 0.8188(15) 0.1811(13) 0.067(3) Uani 0.502(8) 1 d D U P C 1
H25A H 0.200153 0.789610 0.202926 0.080 Uiso 0.502(8) 1 calc R U P C 1
C26A C 0.054(2) 0.9367(12) 0.1614(12) 0.069(2) Uani 0.502(8) 1 d D U P C 1
H26A H 0.086701 0.997371 0.172416 0.083 Uiso 0.502(8) 1 calc R U P C 1
C27A C -0.0550(19) 0.9527(8) 0.1257(10) 0.069(3) Uani 0.502(8) 1 d D U P C 1
H27A H -0.108904 1.026008 0.109064 0.083 Uiso 0.502(8) 1 calc R U P C 1
S2B S 0.1083(7) 0.8184(5) 0.1997(3) 0.0697(16) Uani 0.498(8) 1 d D U P C 2
C24B C 0.042(3) 0.7355(9) 0.1577(10) 0.066(2) Uani 0.498(8) 1 d D U P C 2
C25B C -0.025(2) 0.7968(14) 0.1029(9) 0.076(3) Uani 0.498(8) 1 d D U P C 2
H25B H -0.046086 0.762222 0.065347 0.091 Uiso 0.498(8) 1 calc R U P C 2
C26B C -0.055(2) 0.9188(12) 0.1127(9) 0.077(3) Uani 0.498(8) 1 d D U P C 2
H26B H -0.121733 0.977608 0.089716 0.092 Uiso 0.498(8) 1 calc R U P C 2
C27B C 0.020(2) 0.9407(9) 0.1578(11) 0.074(3) Uani 0.498(8) 1 d D U P C 2
H27B H 0.024338 1.015562 0.165692 0.089 Uiso 0.498(8) 1 calc R U P C 2
C28 C 0.4503(8) 0.1701(6) 0.1633(4) 0.0447(14) Uani 1 1 d . . . . .
C29 C 0.3850(8) 0.0942(6) 0.1981(4) 0.0453(15) Uani 1 1 d . . . . .
H29 H 0.405785 0.019554 0.177760 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2905(7) 0.1238(5) 0.2613(3) 0.0390(13) Uani 1 1 d . . . . .
C31 C 0.2314(8) 0.0335(6) 0.2962(4) 0.0480(15) Uani 1 1 d . . . . .
S3A S 0.6450(4) 0.2175(3) 0.06328(15) 0.0805(10) Uani 0.852(6) 1 d D U P D 1
C32A C 0.5540(11) 0.1297(7) 0.0981(4) 0.0626(19) Uani 0.852(6) 1 d D U P D 1
C33A C 0.5808(11) 0.0330(7) 0.0540(4) 0.064(2) Uani 0.852(6) 1 d D U P D 1
H33A H 0.536212 -0.024737 0.063163 0.077 Uiso 0.852(6) 1 calc R U P D 1
C34A C 0.6843(12) 0.0344(8) -0.0061(5) 0.085(2) Uani 0.852(6) 1 d D U P D 1
H34A H 0.720727 -0.025201 -0.041083 0.102 Uiso 0.852(6) 1 calc R U P D 1
C35A C 0.7248(14) 0.1282(8) -0.0083(5) 0.087(2) Uani 0.852(6) 1 d D U P D 1
H35A H 0.790681 0.143658 -0.045434 0.105 Uiso 0.852(6) 1 calc R U P D 1
S3B S 0.649(2) -0.0066(14) 0.0860(9) 0.082(3) Uani 0.148(6) 1 d D U P D 2
C32B C 0.536(4) 0.133(2) 0.099(2) 0.071(3) Uani 0.148(6) 1 d D U P D 2
C33B C 0.563(5) 0.202(2) 0.043(2) 0.076(3) Uani 0.148(6) 1 d D U P D 2
H33B H 0.498920 0.276725 0.033661 0.091 Uiso 0.148(6) 1 calc R U P D 2
C34B C 0.702(5) 0.142(3) 0.001(2) 0.083(3) Uani 0.148(6) 1 d D U P D 2
H34B H 0.750774 0.177716 -0.033280 0.099 Uiso 0.148(6) 1 calc R U P D 2
C35B C 0.755(4) 0.029(3) 0.016(2) 0.082(4) Uani 0.148(6) 1 d D U P D 2
H35B H 0.842304 -0.025182 -0.008482 0.098 Uiso 0.148(6) 1 calc R U P D 2
C36 C 0.4617(7) 0.5781(5) 0.2075(3) 0.0376(13) Uani 1 1 d . . . . .
C37 C 0.4377(6) 0.6425(5) 0.2699(3) 0.0356(12) Uani 1 1 d . . . . .
H37 H 0.478257 0.702527 0.270038 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3577(6) 0.6208(5) 0.3304(3) 0.0326(12) Uani 1 1 d . . . . .
C39 C 0.3411(7) 0.6952(6) 0.3946(3) 0.0380(13) Uani 1 1 d . . . . .
S4A S 0.5462(4) 0.5436(3) 0.06892(17) 0.0531(11) Uani 0.631(8) 1 d D U P E 1
C40A C 0.534(3) 0.6124(16) 0.1437(4) 0.0432(19) Uani 0.631(8) 1 d D U P E 1
C41A C 0.607(2) 0.6945(12) 0.1338(6) 0.052(2) Uani 0.631(8) 1 d D U P E 1
H41A H 0.623357 0.735350 0.169953 0.063 Uiso 0.631(8) 1 calc R U P E 1
C42A C 0.651(2) 0.7073(14) 0.0618(6) 0.056(2) Uani 0.631(8) 1 d D U P E 1
H42A H 0.689553 0.765863 0.043825 0.067 Uiso 0.631(8) 1 calc R U P E 1
C43A C 0.6334(17) 0.6282(11) 0.0222(4) 0.055(2) Uani 0.631(8) 1 d D U P E 1
H43A H 0.665645 0.619867 -0.026360 0.067 Uiso 0.631(8) 1 calc R U P E 1
S4B S 0.5877(8) 0.7320(5) 0.1369(4) 0.0556(17) Uani 0.369(8) 1 d D U P E 2
C40B C 0.539(5) 0.613(2) 0.1446(9) 0.046(2) Uani 0.369(8) 1 d D U P E 2
C41B C 0.590(3) 0.5432(13) 0.0833(9) 0.052(3) Uani 0.369(8) 1 d D U P E 2
H41B H 0.586290 0.467213 0.078850 0.063 Uiso 0.369(8) 1 calc R U P E 2
C42B C 0.648(3) 0.6035(16) 0.0291(7) 0.055(3) Uani 0.369(8) 1 d D U P E 2
H42B H 0.672558 0.578641 -0.018112 0.067 Uiso 0.369(8) 1 calc R U P E 2
C43B C 0.665(4) 0.699(2) 0.0519(8) 0.055(3) Uani 0.369(8) 1 d D U P E 2
H43B H 0.714957 0.743367 0.024099 0.066 Uiso 0.369(8) 1 calc R U P E 2


_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 O6 2.365(4) . ?
Tb1 O3 2.369(5) . ?
Tb1 O5 2.372(4) . ?
Tb1 O4 2.374(4) . ?
Tb1 O2 2.386(5) . ?
Tb1 O1 2.416(4) . ?
Tb1 N3 2.556(5) . ?
Tb1 N2 2.595(5) . ?
Tb1 N1 2.597(6) . ?
F1 C23 1.363(10) . ?
F2 C23 1.402(10) . ?
F3 C23 1.360(10) . ?
F1A C23 1.431(9) . ?
F2A C23 1.344(9) . ?
F3A C23 1.436(9) . ?
F4 C31 1.334(8) . ?
F5 C31 1.330(8) . ?
F6 C31 1.345(9) . ?
F7 C39 1.330(7) . ?
F8 C39 1.327(7) . ?
F9 C39 1.337(7) . ?
O1 C20 1.259(8) . ?
O2 C22 1.262(7) . ?
O3 C28 1.250(8) . ?
O4 C30 1.247(7) . ?
O5 C36 1.250(8) . ?
O6 C38 1.254(7) . ?
N1 C5 1.322(9) . ?
N1 C1 1.350(9) . ?
N2 C6 1.335(8) . ?
N2 C14 1.337(8) . ?
N3 C19 1.331(8) . ?
N3 C15 1.350(8) . ?
C1 C2 1.373(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.492(9) . ?
C6 C7 1.398(9) . ?
C7 C8 1.394(9) . ?
C7 H7 0.9500 . ?
C8 C13 1.384(9) . ?
C8 C9A 1.451(9) . ?
C8 C9B 1.61(2) . ?
S1A C9A 1.683(7) . ?
S1A C12A 1.711(6) . ?
C9A C10A 1.412(8) . ?
C10A C11A 1.425(8) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.336(7) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
S1B C9B 1.683(7) . ?
S1B C12B 1.711(6) . ?
C9B C10B 1.413(8) . ?
C10B C11B 1.428(8) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.337(7) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13 C14 1.392(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.485(8) . ?
C15 C16 1.394(9) . ?
C16 C17 1.385(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.395(10) . ?
C20 C24B 1.413(12) . ?
C20 C24A 1.567(12) . ?
C21 C22 1.410(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.474(8) . ?
S2A C24A 1.683(7) . ?
S2A C27A 1.712(6) . ?
C24A C25A 1.412(8) . ?
C25A C26A 1.427(8) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.338(7) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
S2B C24B 1.683(7) . ?
S2B C27B 1.712(6) . ?
C24B C25B 1.414(8) . ?
C25B C26B 1.430(8) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.339(7) . ?
C26B H26B 0.9500 . ?
C27B H27B 0.9500 . ?
C28 C32B 1.39(3) . ?
C28 C29 1.400(10) . ?
C28 C32A 1.475(9) . ?
C29 C30 1.393(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.511(10) . ?
S3A C32A 1.682(7) . ?
S3A C35A 1.710(6) . ?
C32A C33A 1.413(8) . ?
C33A C34A 1.427(8) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.336(7) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
S3B C32B 1.684(7) . ?
S3B C35B 1.712(6) . ?
C32B C33B 1.414(8) . ?
C33B C34B 1.428(8) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.338(7) . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
C36 C37 1.421(9) . ?
C36 C40A 1.454(10) . ?
C36 C40B 1.462(12) . ?
C37 C38 1.379(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.535(9) . ?
S4A C40A 1.684(7) . ?
S4A C43A 1.711(6) . ?
C40A C41A 1.412(8) . ?
C41A C42A 1.427(8) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.337(7) . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
S4B C40B 1.683(7) . ?
S4B C43B 1.711(6) . ?
C40B C41B 1.413(8) . ?
C41B C42B 1.427(8) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.337(7) . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?

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
O6 Tb1 O3 135.82(16) . . ?
O6 Tb1 O5 73.37(15) . . ?
O3 Tb1 O5 69.86(16) . . ?
O6 Tb1 O4 134.61(15) . . ?
O3 Tb1 O4 71.95(16) . . ?
O5 Tb1 O4 140.98(15) . . ?
O6 Tb1 O2 140.72(15) . . ?
O3 Tb1 O2 72.77(18) . . ?
O5 Tb1 O2 103.63(16) . . ?
O4 Tb1 O2 71.88(15) . . ?
O6 Tb1 O1 73.56(15) . . ?
O3 Tb1 O1 112.69(16) . . ?
O5 Tb1 O1 67.90(15) . . ?
O4 Tb1 O1 136.92(16) . . ?
O2 Tb1 O1 69.43(15) . . ?
O6 Tb1 N3 82.35(15) . . ?
O3 Tb1 N3 141.58(17) . . ?
O5 Tb1 N3 142.01(15) . . ?
O4 Tb1 N3 76.21(16) . . ?
O2 Tb1 N3 77.36(16) . . ?
O1 Tb1 N3 77.53(16) . . ?
O6 Tb1 N2 69.50(15) . . ?
O3 Tb1 N2 118.87(16) . . ?
O5 Tb1 N2 129.68(16) . . ?
O4 Tb1 N2 65.14(15) . . ?
O2 Tb1 N2 126.61(16) . . ?
O1 Tb1 N2 128.43(15) . . ?
N3 Tb1 N2 63.16(16) . . ?
O6 Tb1 N1 75.64(16) . . ?
O3 Tb1 N1 72.42(18) . . ?
O5 Tb1 N1 75.92(16) . . ?
O4 Tb1 N1 85.36(17) . . ?
O2 Tb1 N1 142.86(17) . . ?
O1 Tb1 N1 137.65(16) . . ?
N3 Tb1 N1 125.96(17) . . ?
N2 Tb1 N1 62.96(17) . . ?
C20 O1 Tb1 135.5(4) . . ?
C22 O2 Tb1 136.2(4) . . ?
C28 O3 Tb1 137.3(5) . . ?
C30 O4 Tb1 134.2(4) . . ?
C36 O5 Tb1 136.8(4) . . ?
C38 O6 Tb1 132.0(4) . . ?
C5 N1 C1 118.0(6) . . ?
C5 N1 Tb1 121.3(4) . . ?
C1 N1 Tb1 120.2(5) . . ?
C6 N2 C14 118.1(5) . . ?
C6 N2 Tb1 119.9(4) . . ?
C14 N2 Tb1 119.7(4) . . ?
C19 N3 C15 117.8(5) . . ?
C19 N3 Tb1 120.7(4) . . ?
C15 N3 Tb1 121.5(4) . . ?
N1 C1 C2 122.6(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.0(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.0(7) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.6(7) . . ?
N1 C5 C6 116.1(6) . . ?
C4 C5 C6 121.3(6) . . ?
N2 C6 C7 122.4(6) . . ?
N2 C6 C5 117.2(6) . . ?
C7 C6 C5 120.3(6) . . ?
C8 C7 C6 119.8(6) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C13 C8 C7 116.9(6) . . ?
C13 C8 C9A 122.1(6) . . ?
C7 C8 C9A 120.9(6) . . ?
C13 C8 C9B 121.3(9) . . ?
C7 C8 C9B 121.6(9) . . ?
C9A S1A C12A 92.3(3) . . ?
C10A C9A C8 125.6(6) . . ?
C10A C9A S1A 111.4(4) . . ?
C8 C9A S1A 122.9(6) . . ?
C9A C10A C11A 110.6(5) . . ?
C9A C10A H10A 124.7 . . ?
C11A C10A H10A 124.7 . . ?
C12A C11A C10A 113.0(5) . . ?
C12A C11A H11A 123.5 . . ?
C10A C11A H11A 123.5 . . ?
C11A C12A S1A 112.5(5) . . ?
C11A C12A H12A 123.8 . . ?
S1A C12A H12A 123.8 . . ?
C9B S1B C12B 92.2(3) . . ?
C10B C9B C8 130.2(16) . . ?
C10B C9B S1B 111.3(5) . . ?
C8 C9B S1B 118.5(14) . . ?
C9B C10B C11B 110.1(6) . . ?
C9B C10B H10B 125.0 . . ?
C11B C10B H10B 125.0 . . ?
C12B C11B C10B 112.6(7) . . ?
C12B C11B H11B 123.7 . . ?
C10B C11B H11B 123.7 . . ?
C11B C12B S1B 112.3(6) . . ?
C11B C12B H12B 123.8 . . ?
S1B C12B H12B 123.8 . . ?
C8 C13 C14 120.1(6) . . ?
C8 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N2 C14 C13 122.6(6) . . ?
N2 C14 C15 116.3(5) . . ?
C13 C14 C15 121.2(6) . . ?
N3 C15 C16 121.8(5) . . ?
N3 C15 C14 116.6(5) . . ?
C16 C15 C14 121.5(5) . . ?
C17 C16 C15 118.9(6) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C18 C17 C16 119.1(6) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 118.6(6) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N3 C19 C18 123.8(6) . . ?
N3 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
O1 C20 C21 125.4(6) . . ?
O1 C20 C24B 119.6(7) . . ?
C21 C20 C24B 115.1(7) . . ?
O1 C20 C24A 114.7(8) . . ?
C21 C20 C24A 119.9(7) . . ?
C20 C21 C22 122.0(6) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
O2 C22 C21 125.4(5) . . ?
O2 C22 C23 115.6(5) . . ?
C21 C22 C23 118.9(5) . . ?
F3 C23 F1 103.3(8) . . ?
F3 C23 F2 98.4(8) . . ?
F1 C23 F2 109.5(8) . . ?
F2A C23 F1A 114.9(7) . . ?
F2A C23 F3A 100.3(7) . . ?
F1A C23 F3A 97.8(7) . . ?
F2A C23 C22 117.2(7) . . ?
F3 C23 C22 115.7(6) . . ?
F1 C23 C22 116.0(7) . . ?
F2 C23 C22 112.3(6) . . ?
F1A C23 C22 113.2(5) . . ?
F3A C23 C22 110.5(6) . . ?
C24A S2A C27A 92.1(3) . . ?
C25A C24A C20 123.7(9) . . ?
C25A C24A S2A 111.4(4) . . ?
C20 C24A S2A 124.3(8) . . ?
C24A C25A C26A 110.3(6) . . ?
C24A C25A H25A 124.9 . . ?
C26A C25A H25A 124.9 . . ?
C27A C26A C25A 113.0(6) . . ?
C27A C26A H26A 123.5 . . ?
C25A C26A H26A 123.5 . . ?
C26A C27A S2A 112.4(5) . . ?
C26A C27A H27A 123.8 . . ?
S2A C27A H27A 123.8 . . ?
C24B S2B C27B 92.1(3) . . ?
C20 C24B C25B 132.3(9) . . ?
C20 C24B S2B 116.5(8) . . ?
C25B C24B S2B 110.9(4) . . ?
C24B C25B C26B 109.5(6) . . ?
C24B C25B H25B 125.2 . . ?
C26B C25B H25B 125.2 . . ?
C27B C26B C25B 112.4(6) . . ?
C27B C26B H26B 123.8 . . ?
C25B C26B H26B 123.8 . . ?
C26B C27B S2B 112.2(5) . . ?
C26B C27B H27B 123.9 . . ?
S2B C27B H27B 123.9 . . ?
O3 C28 C32B 118.2(17) . . ?
O3 C28 C29 124.7(6) . . ?
C32B C28 C29 116.9(18) . . ?
O3 C28 C32A 116.4(7) . . ?
C29 C28 C32A 118.9(6) . . ?
C30 C29 C28 122.6(6) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
O4 C30 C29 128.2(6) . . ?
O4 C30 C31 113.3(6) . . ?
C29 C30 C31 118.4(6) . . ?
F5 C31 F4 104.8(6) . . ?
F5 C31 F6 108.0(6) . . ?
F4 C31 F6 104.8(6) . . ?
F5 C31 C30 114.7(6) . . ?
F4 C31 C30 111.7(6) . . ?
F6 C31 C30 112.2(6) . . ?
C32A S3A C35A 92.2(3) . . ?
C33A C32A C28 130.8(7) . . ?
C33A C32A S3A 111.7(4) . . ?
C28 C32A S3A 117.2(6) . . ?
C32A C33A C34A 110.4(5) . . ?
C32A C33A H33A 124.8 . . ?
C34A C33A H33A 124.8 . . ?
C35A C34A C33A 113.1(6) . . ?
C35A C34A H34A 123.5 . . ?
C33A C34A H34A 123.5 . . ?
C34A C35A S3A 112.6(5) . . ?
C34A C35A H35A 123.7 . . ?
S3A C35A H35A 123.7 . . ?
C32B S3B C35B 92.1(4) . . ?
C28 C32B C33B 127.7(19) . . ?
C28 C32B S3B 120.3(18) . . ?
C33B C32B S3B 110.9(5) . . ?
C32B C33B C34B 109.8(6) . . ?
C32B C33B H33B 125.1 . . ?
C34B C33B H33B 125.1 . . ?
C35B C34B C33B 112.7(6) . . ?
C35B C34B H34B 123.7 . . ?
C33B C34B H34B 123.7 . . ?
C34B C35B S3B 112.3(5) . . ?
C34B C35B H35B 123.8 . . ?
S3B C35B H35B 123.8 . . ?
O5 C36 C37 123.8(6) . . ?
O5 C36 C40A 116.2(6) . . ?
C37 C36 C40A 119.9(6) . . ?
O5 C36 C40B 117.5(7) . . ?
C37 C36 C40B 118.6(8) . . ?
C38 C37 C36 122.4(6) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
O6 C38 C37 130.9(6) . . ?
O6 C38 C39 111.7(5) . . ?
C37 C38 C39 117.4(5) . . ?
F8 C39 F7 107.4(5) . . ?
F8 C39 F9 106.0(5) . . ?
F7 C39 F9 106.4(5) . . ?
F8 C39 C38 114.4(5) . . ?
F7 C39 C38 112.1(5) . . ?
F9 C39 C38 110.0(5) . . ?
C40A S4A C43A 92.2(3) . . ?
C41A C40A C36 129.3(8) . . ?
C41A C40A S4A 111.5(4) . . ?
C36 C40A S4A 119.2(6) . . ?
C40A C41A C42A 110.3(6) . . ?
C40A C41A H41A 124.9 . . ?
C42A C41A H41A 124.9 . . ?
C43A C42A C41A 112.8(6) . . ?
C43A C42A H42A 123.6 . . ?
C41A C42A H42A 123.6 . . ?
C42A C43A S4A 112.5(5) . . ?
C42A C43A H43A 123.7 . . ?
S4A C43A H43A 123.7 . . ?
C40B S4B C43B 92.2(3) . . ?
C41B C40B C36 122.7(10) . . ?
C41B C40B S4B 111.5(4) . . ?
C36 C40B S4B 125.7(9) . . ?
C40B C41B C42B 110.1(6) . . ?
C40B C41B H41B 124.9 . . ?
C42B C41B H41B 124.9 . . ?
C43B C42B C41B 112.7(6) . . ?
C43B C42B H42B 123.6 . . ?
C41B C42B H42B 123.6 . . ?
C42B C43B S4B 112.3(6) . . ?
C42B C43B H43B 123.8 . . ?
S4B C43B H43B 123.8 . . ?

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
C5 N1 C1 C2 -1.1(10) . . . . ?
Tb1 N1 C1 C2 170.7(5) . . . . ?
N1 C1 C2 C3 -0.4(11) . . . . ?
C1 C2 C3 C4 0.7(11) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C1 N1 C5 C4 2.4(9) . . . . ?
Tb1 N1 C5 C4 -169.3(5) . . . . ?
C1 N1 C5 C6 -177.1(6) . . . . ?
Tb1 N1 C5 C6 11.1(7) . . . . ?
C3 C4 C5 N1 -2.2(10) . . . . ?
C3 C4 C5 C6 177.4(6) . . . . ?
C14 N2 C6 C7 1.5(9) . . . . ?
Tb1 N2 C6 C7 -161.2(5) . . . . ?
C14 N2 C6 C5 179.7(5) . . . . ?
Tb1 N2 C6 C5 16.9(7) . . . . ?
N1 C5 C6 N2 -18.4(8) . . . . ?
C4 C5 C6 N2 162.0(6) . . . . ?
N1 C5 C6 C7 159.7(6) . . . . ?
C4 C5 C6 C7 -19.8(9) . . . . ?
N2 C6 C7 C8 -0.2(9) . . . . ?
C5 C6 C7 C8 -178.3(6) . . . . ?
C6 C7 C8 C13 -0.9(9) . . . . ?
C6 C7 C8 C9A 179.8(8) . . . . ?
C6 C7 C8 C9B 174(3) . . . . ?
C13 C8 C9A C10A 169.5(9) . . . . ?
C7 C8 C9A C10A -11.3(15) . . . . ?
C13 C8 C9A S1A -13.9(14) . . . . ?
C7 C8 C9A S1A 165.3(7) . . . . ?
C12A S1A C9A C10A -1.2(9) . . . . ?
C12A S1A C9A C8 -178.3(10) . . . . ?
C8 C9A C10A C11A -179.6(10) . . . . ?
S1A C9A C10A C11A 3.4(11) . . . . ?
C9A C10A C11A C12A -4.5(12) . . . . ?
C10A C11A C12A S1A 3.6(12) . . . . ?
C9A S1A C12A C11A -1.4(10) . . . . ?
C13 C8 C9B C10B -173(4) . . . . ?
C7 C8 C9B C10B 12(6) . . . . ?
C13 C8 C9B S1B 7(5) . . . . ?
C7 C8 C9B S1B -168(2) . . . . ?
C12B S1B C9B C10B 5(4) . . . . ?
C12B S1B C9B C8 -175(4) . . . . ?
C8 C9B C10B C11B 169(5) . . . . ?
S1B C9B C10B C11B -11(4) . . . . ?
C9B C10B C11B C12B 13(4) . . . . ?
C10B C11B C12B S1B -9(4) . . . . ?
C9B S1B C12B C11B 3(4) . . . . ?
C7 C8 C13 C14 0.8(9) . . . . ?
C9A C8 C13 C14 -179.9(8) . . . . ?
C9B C8 C13 C14 -174(3) . . . . ?
C6 N2 C14 C13 -1.7(8) . . . . ?
Tb1 N2 C14 C13 161.1(4) . . . . ?
C6 N2 C14 C15 177.5(5) . . . . ?
Tb1 N2 C14 C15 -19.8(7) . . . . ?
C8 C13 C14 N2 0.5(9) . . . . ?
C8 C13 C14 C15 -178.6(6) . . . . ?
C19 N3 C15 C16 -0.9(9) . . . . ?
Tb1 N3 C15 C16 178.7(4) . . . . ?
C19 N3 C15 C14 179.6(5) . . . . ?
Tb1 N3 C15 C14 -0.8(7) . . . . ?
N2 C14 C15 N3 13.5(8) . . . . ?
C13 C14 C15 N3 -167.3(6) . . . . ?
N2 C14 C15 C16 -165.9(5) . . . . ?
C13 C14 C15 C16 13.2(9) . . . . ?
N3 C15 C16 C17 0.3(9) . . . . ?
C14 C15 C16 C17 179.7(6) . . . . ?
C15 C16 C17 C18 0.9(9) . . . . ?
C16 C17 C18 C19 -1.4(10) . . . . ?
C15 N3 C19 C18 0.4(9) . . . . ?
Tb1 N3 C19 C18 -179.2(5) . . . . ?
C17 C18 C19 N3 0.7(10) . . . . ?
Tb1 O1 C20 C21 20.8(11) . . . . ?
Tb1 O1 C20 C24B -157.8(13) . . . . ?
Tb1 O1 C20 C24A -161.4(10) . . . . ?
O1 C20 C21 C22 -0.3(12) . . . . ?
C24B C20 C21 C22 178.4(13) . . . . ?
C24A C20 C21 C22 -177.9(12) . . . . ?
Tb1 O2 C22 C21 -19.4(10) . . . . ?
Tb1 O2 C22 C23 162.6(4) . . . . ?
C20 C21 C22 O2 -0.6(11) . . . . ?
C20 C21 C22 C23 177.3(6) . . . . ?
O2 C22 C23 F2A -163.4(8) . . . . ?
C21 C22 C23 F2A 18.5(10) . . . . ?
O2 C22 C23 F3 54.2(10) . . . . ?
C21 C22 C23 F3 -123.9(10) . . . . ?
O2 C22 C23 F1 175.4(9) . . . . ?
C21 C22 C23 F1 -2.7(11) . . . . ?
O2 C22 C23 F2 -57.6(10) . . . . ?
C21 C22 C23 F2 124.2(10) . . . . ?
O2 C22 C23 F1A -26.1(9) . . . . ?
C21 C22 C23 F1A 155.8(8) . . . . ?
O2 C22 C23 F3A 82.6(9) . . . . ?
C21 C22 C23 F3A -95.6(9) . . . . ?
O1 C20 C24A C25A 30(3) . . . . ?
C21 C20 C24A C25A -152(2) . . . . ?
O1 C20 C24A S2A -160.5(14) . . . . ?
C21 C20 C24A S2A 17(2) . . . . ?
C27A S2A C24A C25A -9(2) . . . . ?
C27A S2A C24A C20 -180(2) . . . . ?
C20 C24A C25A C26A -179(2) . . . . ?
S2A C24A C25A C26A 10(3) . . . . ?
C24A C25A C26A C27A -6(3) . . . . ?
C25A C26A C27A S2A -1(3) . . . . ?
C24A S2A C27A C26A 6(2) . . . . ?
O1 C20 C24B C25B -178.7(19) . . . . ?
C21 C20 C24B C25B 3(3) . . . . ?
O1 C20 C24B S2B 8(2) . . . . ?
C21 C20 C24B S2B -171.1(12) . . . . ?
C27B S2B C24B C20 -174.2(19) . . . . ?
C27B S2B C24B C25B 10.8(18) . . . . ?
C20 C24B C25B C26B 169(3) . . . . ?
S2B C24B C25B C26B -17.5(19) . . . . ?
C24B C25B C26B C27B 17(2) . . . . ?
C25B C26B C27B S2B -9(2) . . . . ?
C24B S2B C27B C26B -1(2) . . . . ?
Tb1 O3 C28 C32B 168(2) . . . . ?
Tb1 O3 C28 C29 -7.1(11) . . . . ?
Tb1 O3 C28 C32A 174.0(6) . . . . ?
O3 C28 C29 C30 -1.6(11) . . . . ?
C32B C28 C29 C30 -177(2) . . . . ?
C32A C28 C29 C30 177.3(8) . . . . ?
Tb1 O4 C30 C29 8.6(10) . . . . ?
Tb1 O4 C30 C31 -173.6(4) . . . . ?
C28 C29 C30 O4 0.7(11) . . . . ?
C28 C29 C30 C31 -177.1(6) . . . . ?
O4 C30 C31 F5 -165.1(6) . . . . ?
C29 C30 C31 F5 12.9(9) . . . . ?
O4 C30 C31 F4 75.9(8) . . . . ?
C29 C30 C31 F4 -106.0(7) . . . . ?
O4 C30 C31 F6 -41.5(8) . . . . ?
C29 C30 C31 F6 136.6(6) . . . . ?
O3 C28 C32A C33A -165.9(11) . . . . ?
C29 C28 C32A C33A 15.1(16) . . . . ?
O3 C28 C32A S3A 6.1(12) . . . . ?
C29 C28 C32A S3A -172.9(7) . . . . ?
C35A S3A C32A C33A -1.9(10) . . . . ?
C35A S3A C32A C28 -175.4(9) . . . . ?
C28 C32A C33A C34A 175.6(11) . . . . ?
S3A C32A C33A C34A 3.2(13) . . . . ?
C32A C33A C34A C35A -3.3(17) . . . . ?
C33A C34A C35A S3A 1.9(17) . . . . ?
C32A S3A C35A C34A 0.0(12) . . . . ?
O3 C28 C32B C33B -24(5) . . . . ?
C29 C28 C32B C33B 152(3) . . . . ?
O3 C28 C32B S3B 144(3) . . . . ?
C29 C28 C32B S3B -41(5) . . . . ?
C35B S3B C32B C28 -158(5) . . . . ?
C35B S3B C32B C33B 11(3) . . . . ?
C28 C32B C33B C34B 153(6) . . . . ?
S3B C32B C33B C34B -16(3) . . . . ?
C32B C33B C34B C35B 13(4) . . . . ?
C33B C34B C35B S3B -5(5) . . . . ?
C32B S3B C35B C34B -3(4) . . . . ?
Tb1 O5 C36 C37 12.6(10) . . . . ?
Tb1 O5 C36 C40A -167.5(12) . . . . ?
Tb1 O5 C36 C40B -169(2) . . . . ?
O5 C36 C37 C38 -6.4(9) . . . . ?
C40A C36 C37 C38 173.7(13) . . . . ?
C40B C36 C37 C38 176(2) . . . . ?
Tb1 O6 C38 C37 1.4(9) . . . . ?
Tb1 O6 C38 C39 -178.3(4) . . . . ?
C36 C37 C38 O6 -0.4(10) . . . . ?
C36 C37 C38 C39 179.3(5) . . . . ?
O6 C38 C39 F8 176.8(5) . . . . ?
C37 C38 C39 F8 -2.9(8) . . . . ?
O6 C38 C39 F7 -60.6(7) . . . . ?
C37 C38 C39 F7 119.7(6) . . . . ?
O6 C38 C39 F9 57.6(7) . . . . ?
C37 C38 C39 F9 -122.1(6) . . . . ?
O5 C36 C40A C41A -170(2) . . . . ?
C37 C36 C40A C41A 10(3) . . . . ?
O5 C36 C40A S4A 6(2) . . . . ?
C37 C36 C40A S4A -174.0(11) . . . . ?
C43A S4A C40A C41A -4.5(18) . . . . ?
C43A S4A C40A C36 178.8(18) . . . . ?
C36 C40A C41A C42A -175(2) . . . . ?
S4A C40A C41A C42A 8(2) . . . . ?
C40A C41A C42A C43A -9(3) . . . . ?
C41A C42A C43A S4A 6(2) . . . . ?
C40A S4A C43A C42A -0.8(17) . . . . ?
O5 C36 C40B C41B -10(4) . . . . ?
C37 C36 C40B C41B 169(3) . . . . ?
O5 C36 C40B S4B 175(2) . . . . ?
C37 C36 C40B S4B -7(4) . . . . ?
C43B S4B C40B C41B 4(3) . . . . ?
C43B S4B C40B C36 180(4) . . . . ?
C36 C40B C41B C42B 175(3) . . . . ?
S4B C40B C41B C42B -9(3) . . . . ?
C40B C41B C42B C43B 12(3) . . . . ?
C41B C42B C43B S4B -9(3) . . . . ?
C40B S4B C43B C42B 3(3) . . . . ?

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
C1 H1 O5 0.95 2.46 3.004(9) 116.2 . yes
C2 H2 F3 0.95 2.33 3.093(14) 136.5 1_655 yes
C2 H2 F3A 0.95 2.54 3.191(13) 126.2 1_655 yes
C10B H10B F6 0.95 2.61 3.432(17) 144.6 2_656 yes
C19 H19 O1 0.95 2.49 3.076(8) 120.1 . yes
C26A H26A F4 0.95 2.49 3.130(18) 125.1 1_565 yes
C27A H27A S3A 0.95 2.98 3.886(12) 160.4 1_465 yes
C26B H26B S3B 0.95 2.21 2.87(3) 125.6 1_465 yes
C42A H42A F2 0.95 2.63 3.241(19) 122.1 2_665 yes

_refine_diff_density_max         1.898
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.125

####################################################################### 
# 
# 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_TbFtpytta
_database_code_depnum_ccdc_archive 'CCDC 1866578'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2019-08-24 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            TbFtpyttfa3
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H25 F9 N3 O7 S3 Tb'
_chemical_formula_sum            'C43 H25 F9 N3 O7 S3 Tb'
_chemical_formula_weight         1121.76

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.8018(7)
_cell_length_b                   12.1508(9)
_cell_length_c                   19.6217(14)
_cell_angle_alpha                87.327(2)
_cell_angle_beta                 79.983(2)
_cell_angle_gamma                70.536(2)
_cell_volume                     2169.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8654
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.82

_exptl_crystal_description       block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.867
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33226
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.236
_diffrn_reflns_theta_max         28.420
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10857
_reflns_number_gt                6545
_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.

 Structure factors included contributions from the .fab file.

 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0850P)²+5.7015P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10857
_refine_ls_number_parameters     821
_refine_ls_number_restraints     853
_refine_ls_R_factor_all          0.1436
_refine_ls_R_factor_gt           0.0742
_refine_ls_wR_factor_ref         0.1867
_refine_ls_wR_factor_gt          0.1617
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.024
_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 0.72449(4) 0.60131(3) 0.72417(2) 0.03622(15) Uani 1 1 d . . . . .
C23 C 0.9909(15) 0.6401(12) 0.8955(6) 0.0587(16) Uani 0.667(4) 1 d D . P A 1
F1 F 1.0303(8) 0.5895(7) 0.9530(3) 0.0569(16) Uani 0.667(4) 1 d D . P A 1
F2 F 1.1068(9) 0.6680(8) 0.8618(4) 0.0709(16) Uani 0.667(4) 1 d D . P A 1
F3 F 0.8841(10) 0.7450(8) 0.9138(4) 0.0733(19) Uani 0.667(4) 1 d D . P A 1
C23A C 0.955(2) 0.249(2) 0.8369(9) 0.0587(16) Uani 0.333(4) 1 d D U P A 2
F1A F 1.0572(19) 0.1937(14) 0.8835(9) 0.0569(16) Uani 0.333(4) 1 d D U P A 2
F2A F 0.8223(15) 0.2396(14) 0.8628(7) 0.0709(16) Uani 0.333(4) 1 d D U P A 2
F3A F 1.0109(18) 0.1901(13) 0.7764(6) 0.0733(19) Uani 0.333(4) 1 d D U P A 2
C31 C 0.7730(9) 0.9713(7) 0.6995(5) 0.057(2) Uani 1 1 d D . . . .
F4 F 0.9166(12) 0.9436(16) 0.6955(12) 0.074(4) Uani 0.59(4) 1 d D U P B 1
F5 F 0.712(2) 1.0765(9) 0.7317(10) 0.068(5) Uani 0.59(4) 1 d D U P B 1
F6 F 0.746(2) 0.9828(11) 0.6329(5) 0.050(4) Uani 0.59(4) 1 d D U P B 1
F4A F 0.814(4) 0.960(2) 0.6314(7) 0.080(6) Uani 0.41(4) 1 d D U P B 2
F5A F 0.909(2) 0.951(3) 0.7226(18) 0.101(8) Uani 0.41(4) 1 d D U P B 2
F6A F 0.698(3) 1.0808(12) 0.7198(17) 0.062(6) Uani 0.41(4) 1 d D U P B 2
F7 F 0.7945(5) 0.2416(4) 0.5852(2) 0.0534(12) Uani 1 1 d . . . . .
F8 F 0.5788(5) 0.2311(4) 0.6170(2) 0.0496(11) Uani 1 1 d . . . . .
F9 F 0.6082(5) 0.3720(4) 0.5539(2) 0.0485(11) Uani 1 1 d . . . . .
O1 O 0.5942(6) 0.9384(5) 0.3995(3) 0.0522(15) Uani 1 1 d . . . . .
O2 O 0.8648(6) 0.4145(4) 0.7668(3) 0.0445(13) Uani 1 1 d . . . . .
O3 O 0.8747(6) 0.6285(4) 0.7996(3) 0.0467(14) Uani 1 1 d . . . . .
O4 O 0.5705(7) 0.7303(5) 0.8139(3) 0.0524(15) Uani 1 1 d . . . . .
O5 O 0.7528(6) 0.7871(4) 0.7021(2) 0.0408(12) Uani 1 1 d . . . . .
O6 O 0.5723(6) 0.5113(4) 0.7961(3) 0.0407(12) Uani 1 1 d . . . . .
O7 O 0.7020(5) 0.4550(4) 0.6557(2) 0.0364(12) Uani 1 1 d . . . . .
N1 N 0.9753(7) 0.5529(5) 0.6456(3) 0.0361(14) Uani 1 1 d . . . . .
N2 N 0.7250(6) 0.6674(5) 0.5969(3) 0.0331(14) Uani 1 1 d . . . . .
N3 N 0.4724(7) 0.6948(5) 0.6860(3) 0.0430(16) Uani 1 1 d . . . . .
C1 C 1.0973(9) 0.4876(7) 0.6670(4) 0.0415(19) Uani 1 1 d . . . . .
H1 H 1.089189 0.460970 0.713350 0.050 Uiso 1 1 calc R U . . .
C2 C 1.2331(9) 0.4557(6) 0.6279(4) 0.0416(18) Uani 1 1 d . . . . .
H2 H 1.316281 0.409156 0.646907 0.050 Uiso 1 1 calc R U . . .
C3 C 1.2484(9) 0.4914(6) 0.5609(4) 0.0403(18) Uani 1 1 d . . . . .
H3 H 1.341647 0.469811 0.531829 0.048 Uiso 1 1 calc R U . . .
C4 C 1.1223(9) 0.5606(6) 0.5368(4) 0.0399(18) Uani 1 1 d . . . . .
H4 H 1.128674 0.586472 0.490295 0.048 Uiso 1 1 calc R U . . .
C5 C 0.9886(8) 0.5920(6) 0.5798(4) 0.0320(16) Uani 1 1 d . . . . .
C6 C 0.8516(8) 0.6668(6) 0.5565(4) 0.0342(16) Uani 1 1 d . . . . .
C7 C 0.8554(9) 0.7297(6) 0.4964(4) 0.0394(18) Uani 1 1 d . . . . .
H7 H 0.946959 0.726838 0.469435 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7242(9) 0.7979(6) 0.4749(4) 0.0390(18) Uani 1 1 d . . . . .
C9 C 0.7274(9) 0.8638(7) 0.4115(4) 0.047(2) Uani 1 1 d . . . . .
C10 C 0.8315(11) 0.8669(10) 0.3602(6) 0.086(4) Uani 1 1 d . . . . .
H10 H 0.933399 0.825151 0.357088 0.103 Uiso 1 1 calc R U . . .
C11 C 0.7632(14) 0.9445(10) 0.3103(6) 0.093(4) Uani 1 1 d . . . . .
H11 H 0.809940 0.963286 0.266898 0.112 Uiso 1 1 calc R U . . .
C12 C 0.6233(12) 0.9848(7) 0.3358(4) 0.056(2) Uani 1 1 d . . . . .
H12 H 0.551268 1.039129 0.313152 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5954(9) 0.7983(6) 0.5163(4) 0.0406(18) Uani 1 1 d . . . . .
H13 H 0.504063 0.844422 0.504035 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5979(8) 0.7318(6) 0.5760(4) 0.0365(17) Uani 1 1 d . . . . .
C15 C 0.4606(8) 0.7303(6) 0.6207(4) 0.0404(18) Uani 1 1 d . . . . .
C16 C 0.3277(9) 0.7640(8) 0.5967(5) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.323360 0.788005 0.550112 0.063 Uiso 1 1 calc R U . . .
C17 C 0.2023(10) 0.7626(8) 0.6404(5) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.111326 0.783455 0.624180 0.070 Uiso 1 1 calc R U . . .
C18 C 0.2109(10) 0.7306(7) 0.7077(5) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.125241 0.731092 0.739140 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3457(9) 0.6974(7) 0.7295(5) 0.052(2) Uani 1 1 d . . . . .
H19 H 0.350594 0.675652 0.776407 0.062 Uiso 1 1 calc R U . . .
C20 C 0.9271(9) 0.3803(6) 0.8205(4) 0.046(2) Uani 1 1 d D . . . .
C21 C 0.9621(10) 0.4534(7) 0.8614(4) 0.050(2) Uani 1 1 d . . . . .
H21 H 1.005458 0.421396 0.900757 0.059 Uiso 1 1 calc R U . . .
C22 C 0.9375(8) 0.5695(7) 0.8481(4) 0.0422(19) Uani 1 1 d D . . . .
S1 S 0.8912(5) 0.1816(4) 0.8015(2) 0.0802(12) Uani 0.667(4) 1 d D U P A 1
C24 C 0.9766(16) 0.2509(8) 0.8399(8) 0.0776(13) Uani 0.667(4) 1 d D U P A 1
C25 C 1.077(2) 0.1750(12) 0.8836(10) 0.0761(13) Uani 0.667(4) 1 d D U P A 1
H25 H 1.138295 0.195711 0.909329 0.091 Uiso 0.667(4) 1 calc R U P A 1
C26 C 1.0599(15) 0.0601(10) 0.8785(7) 0.0768(14) Uani 0.667(4) 1 d D U P A 1
H26A H 1.111703 -0.006085 0.902593 0.092 Uiso 0.667(4) 1 calc R U P A 1
C27 C 0.9648(15) 0.0557(8) 0.8369(7) 0.0774(13) Uani 0.667(4) 1 d D U P A 1
H27A H 0.943322 -0.012855 0.829070 0.093 Uiso 0.667(4) 1 calc R U P A 1
S1A S 0.9149(10) 0.7822(8) 0.8878(4) 0.036(3) Uani 0.218(6) 1 d D U P A 2
C24A C 0.975(2) 0.6381(10) 0.8885(12) 0.035(3) Uani 0.218(6) 1 d D U P A 2
C25A C 1.077(3) 0.5892(12) 0.9377(12) 0.036(3) Uani 0.218(6) 1 d D U P A 2
H25B H 1.123464 0.509287 0.946876 0.043 Uiso 0.218(6) 1 calc R U P A 2
C26A C 1.089(2) 0.6917(16) 0.9694(11) 0.036(3) Uani 0.218(6) 1 d D U P A 2
H26B H 1.150089 0.685376 1.003277 0.043 Uiso 0.218(6) 1 calc R U P A 2
C27A C 1.008(2) 0.7961(13) 0.9466(10) 0.036(3) Uani 0.218(6) 1 d D U P A 2
H27B H 1.005289 0.869225 0.963028 0.044 Uiso 0.218(6) 1 calc R U P A 2
S1B S 1.088(3) 0.172(2) 0.8884(19) 0.0761(14) Uani 0.116(5) 1 d D U P A 3
C24B C 0.978(4) 0.279(2) 0.849(3) 0.0771(14) Uani 0.116(5) 1 d D U P A 3
C25B C 0.867(4) 0.245(3) 0.821(2) 0.0779(14) Uani 0.116(5) 1 d D U P A 3
H25A H 0.793115 0.291984 0.796702 0.094 Uiso 0.116(5) 1 calc R U P A 3
C26B C 0.898(4) 0.121(2) 0.839(3) 0.0776(13) Uani 0.116(5) 1 d D U P A 3
H26C H 0.839118 0.077519 0.829651 0.093 Uiso 0.116(5) 1 calc R U P A 3
C27B C 1.017(4) 0.0746(19) 0.871(2) 0.0767(14) Uani 0.116(5) 1 d D U P A 3
H27C H 1.054890 -0.005748 0.881483 0.092 Uiso 0.116(5) 1 calc R U P A 3
C28 C 0.5513(8) 0.8320(7) 0.8338(4) 0.0409(18) Uani 1 1 d . . . . .
C29 C 0.6177(9) 0.9082(7) 0.7984(4) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.598217 0.982842 0.818247 0.055 Uiso 1 1 calc R U . . .
C30 C 0.7102(8) 0.8794(6) 0.7360(4) 0.0391(18) Uani 1 1 d D . . . .
S2 S 0.3536(4) 0.7831(3) 0.93460(17) 0.0771(11) Uani 0.855(6) 1 d D U P C 1
C32 C 0.4441(10) 0.8701(7) 0.8993(4) 0.059(2) Uani 0.855(6) 1 d D U P C 1
C33 C 0.4233(11) 0.9708(7) 0.9435(4) 0.057(2) Uani 0.855(6) 1 d D U P C 1
H33 H 0.468017 1.029545 0.934681 0.069 Uiso 0.855(6) 1 calc R U P C 1
C34 C 0.3179(12) 0.9602(9) 1.0044(5) 0.082(3) Uani 0.855(6) 1 d D U P C 1
H34 H 0.283119 1.015306 1.041559 0.098 Uiso 0.855(6) 1 calc R U P C 1
C35 C 0.2739(12) 0.8655(9) 1.0035(5) 0.080(3) Uani 0.855(6) 1 d D U P C 1
H35 H 0.204509 0.848944 1.039055 0.096 Uiso 0.855(6) 1 calc R U P C 1
S2A S 0.355(2) 1.0047(14) 0.9152(9) 0.076(3) Uani 0.145(6) 1 d D U P C 2
C32A C 0.461(4) 0.867(2) 0.9057(15) 0.067(3) Uani 0.145(6) 1 d D U P C 2
C33A C 0.430(5) 0.7933(18) 0.9640(17) 0.072(3) Uani 0.145(6) 1 d D U P C 2
H33A H 0.477140 0.711936 0.969258 0.086 Uiso 0.145(6) 1 calc R U P C 2
C34A C 0.311(5) 0.874(2) 1.0121(15) 0.078(4) Uani 0.145(6) 1 d D U P C 2
H34A H 0.271734 0.849754 1.055785 0.093 Uiso 0.145(6) 1 calc R U P C 2
C35A C 0.261(4) 0.985(2) 0.9893(15) 0.075(4) Uani 0.145(6) 1 d D U P C 2
H35A H 0.179308 1.044403 1.013607 0.090 Uiso 0.145(6) 1 calc R U P C 2
C36 C 0.5343(8) 0.4236(6) 0.7925(4) 0.0340(16) Uani 1 1 d . . . . .
C37 C 0.5575(8) 0.3586(6) 0.7313(4) 0.0349(17) Uani 1 1 d . . . . .
H37 H 0.516023 0.298035 0.732306 0.042 Uiso 1 1 calc R U . . .
C38 C 0.6392(8) 0.3799(6) 0.6691(4) 0.0354(17) Uani 1 1 d . . . . .
C39 C 0.6543(8) 0.3051(6) 0.6072(4) 0.0380(17) Uani 1 1 d . . . . .
S3 S 0.4539(5) 0.4550(3) 0.9321(2) 0.0516(12) Uani 0.633(8) 1 d D U P D 1
C40 C 0.4621(17) 0.3902(11) 0.8586(4) 0.042(2) Uani 0.633(8) 1 d D U P D 1
C41 C 0.3894(19) 0.3011(12) 0.8670(6) 0.051(2) Uani 0.633(8) 1 d D U P D 1
H41 H 0.377481 0.255624 0.831827 0.061 Uiso 0.633(8) 1 calc R U P D 1
C42 C 0.339(2) 0.2982(14) 0.9419(7) 0.053(2) Uani 0.633(8) 1 d D U P D 1
H42 H 0.288899 0.247116 0.962138 0.064 Uiso 0.633(8) 1 calc R U P D 1
C43 C 0.3711(17) 0.3742(11) 0.9799(5) 0.053(2) Uani 0.633(8) 1 d D U P D 1
H43 H 0.347805 0.379989 1.028989 0.064 Uiso 0.633(8) 1 calc R U P D 1
S3A S 0.4104(10) 0.2687(7) 0.8659(4) 0.0582(19) Uani 0.367(8) 1 d D U P D 2
C40A C 0.457(3) 0.3876(15) 0.8554(8) 0.045(3) Uani 0.367(8) 1 d D U P D 2
C41A C 0.416(3) 0.4603(14) 0.9184(10) 0.051(3) Uani 0.367(8) 1 d D U P D 2
H41A H 0.429441 0.533119 0.923853 0.061 Uiso 0.367(8) 1 calc R U P D 2
C42A C 0.350(3) 0.3950(17) 0.9712(7) 0.053(3) Uani 0.367(8) 1 d D U P D 2
H42A H 0.316568 0.420581 1.018006 0.064 Uiso 0.367(8) 1 calc R U P D 2
C43A C 0.339(4) 0.295(2) 0.9477(8) 0.054(3) Uani 0.367(8) 1 d D U P D 2
H43A H 0.294851 0.246267 0.975771 0.065 Uiso 0.367(8) 1 calc R U P D 2


_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 O4 2.365(5) . ?
Tb1 O3 2.366(5) . ?
Tb1 O7 2.367(5) . ?
Tb1 O6 2.372(5) . ?
Tb1 O5 2.376(5) . ?
Tb1 O2 2.426(5) . ?
Tb1 N1 2.563(6) . ?
Tb1 N3 2.579(7) . ?
Tb1 N2 2.586(6) . ?
C23 F1 1.314(12) . ?
C23 F2 1.348(13) . ?
C23 F3 1.368(13) . ?
C23 C22 1.555(13) . ?
C23A F3A 1.345(18) . ?
C23A F2A 1.356(18) . ?
C23A F1A 1.448(18) . ?
C23A C20 1.55(3) . ?
C31 F4 1.323(13) . ?
C31 F4A 1.327(14) . ?
C31 F6A 1.329(14) . ?
C31 F5 1.351(12) . ?
C31 F6 1.372(12) . ?
C31 F5A 1.426(16) . ?
C31 C30 1.539(10) . ?
F7 C39 1.337(8) . ?
F8 C39 1.331(8) . ?
F9 C39 1.340(8) . ?
O1 C12 1.371(10) . ?
O1 C9 1.372(9) . ?
O2 C20 1.292(9) . ?
O3 C22 1.283(9) . ?
O4 C28 1.256(9) . ?
O5 C30 1.238(8) . ?
O6 C36 1.249(8) . ?
O7 C38 1.255(9) . ?
N1 C1 1.322(9) . ?
N1 C5 1.355(9) . ?
N2 C6 1.349(9) . ?
N2 C14 1.354(9) . ?
N3 C15 1.344(10) . ?
N3 C19 1.371(10) . ?
C1 C2 1.356(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.364(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.482(10) . ?
C6 C7 1.378(10) . ?
C7 C8 1.401(11) . ?
C7 H7 0.9500 . ?
C8 C13 1.375(11) . ?
C8 C9 1.449(11) . ?
C9 C10 1.311(12) . ?
C10 C11 1.421(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.306(14) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.391(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.478(11) . ?
C15 C16 1.388(11) . ?
C16 C17 1.376(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(12) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C24B 1.30(2) . ?
C20 C21 1.385(12) . ?
C20 C24 1.534(12) . ?
C20 C25B 1.92(3) . ?
C21 C22 1.371(11) . ?
C21 H21 0.9500 . ?
C22 C24A 1.351(15) . ?
S1 C27 1.637(8) . ?
S1 C24 1.651(8) . ?
C24 C25 1.471(5) . ?
C25 C26 1.469(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.358(9) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
S1A C27A 1.637(8) . ?
S1A C24A 1.651(8) . ?
C24A C25A 1.470(5) . ?
C25A C26A 1.469(5) . ?
C25A H25B 0.9500 . ?
C26A C27A 1.358(9) . ?
C26A H26B 0.9500 . ?
C27A H27B 0.9500 . ?
S1B C27B 1.638(8) . ?
S1B C24B 1.651(8) . ?
C24B C25B 1.470(5) . ?
C25B C26B 1.469(5) . ?
C25B H25A 0.9500 . ?
C26B C27B 1.358(9) . ?
C26B H26C 0.9500 . ?
C27B H27C 0.9500 . ?
C28 C29 1.396(11) . ?
C28 C32 1.494(10) . ?
C28 C32A 1.52(2) . ?
C29 C30 1.374(11) . ?
C29 H29 0.9500 . ?
S2 C35 1.637(8) . ?
S2 C32 1.651(8) . ?
C32 C33 1.471(5) . ?
C33 C34 1.469(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.358(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
S2A C35A 1.637(8) . ?
S2A C32A 1.651(8) . ?
C32A C33A 1.471(5) . ?
C33A C34A 1.469(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.358(9) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36 C37 1.410(10) . ?
C36 C40A 1.459(14) . ?
C36 C40 1.474(11) . ?
C37 C38 1.403(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.508(10) . ?
S3 C43 1.638(8) . ?
S3 C40 1.651(8) . ?
C40 C41 1.470(5) . ?
C41 C42 1.469(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.358(9) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
S3A C43A 1.637(8) . ?
S3A C40A 1.651(8) . ?
C40A C41A 1.471(5) . ?
C41A C42A 1.469(5) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.358(9) . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?

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 O3 72.3(2) . . ?
O4 Tb1 O7 135.61(19) . . ?
O3 Tb1 O7 140.84(18) . . ?
O4 Tb1 O6 69.35(18) . . ?
O3 Tb1 O6 102.85(18) . . ?
O7 Tb1 O6 73.55(17) . . ?
O4 Tb1 O5 72.17(18) . . ?
O3 Tb1 O5 71.71(18) . . ?
O7 Tb1 O5 135.04(17) . . ?
O6 Tb1 O5 140.80(17) . . ?
O4 Tb1 O2 112.81(19) . . ?
O3 Tb1 O2 69.87(18) . . ?
O7 Tb1 O2 72.99(17) . . ?
O6 Tb1 O2 67.86(17) . . ?
O5 Tb1 O2 136.89(18) . . ?
O4 Tb1 N1 141.93(19) . . ?
O3 Tb1 N1 77.64(19) . . ?
O7 Tb1 N1 82.31(17) . . ?
O6 Tb1 N1 141.53(17) . . ?
O5 Tb1 N1 76.65(18) . . ?
O2 Tb1 N1 76.75(18) . . ?
O4 Tb1 N3 72.7(2) . . ?
O3 Tb1 N3 142.60(19) . . ?
O7 Tb1 N3 75.70(18) . . ?
O6 Tb1 N3 76.55(19) . . ?
O5 Tb1 N3 85.35(18) . . ?
O2 Tb1 N3 137.73(18) . . ?
N1 Tb1 N3 126.06(19) . . ?
O4 Tb1 N2 119.44(18) . . ?
O3 Tb1 N2 126.60(18) . . ?
O7 Tb1 N2 69.81(17) . . ?
O6 Tb1 N2 130.47(18) . . ?
O5 Tb1 N2 65.26(17) . . ?
O2 Tb1 N2 127.75(17) . . ?
N1 Tb1 N2 63.19(18) . . ?
N3 Tb1 N2 63.06(19) . . ?
F1 C23 F2 106.1(10) . . ?
F1 C23 F3 107.1(10) . . ?
F2 C23 F3 104.9(11) . . ?
F1 C23 C22 116.4(10) . . ?
F2 C23 C22 111.5(9) . . ?
F3 C23 C22 110.2(9) . . ?
F3A C23A F2A 110.3(16) . . ?
F3A C23A F1A 105.9(16) . . ?
F2A C23A F1A 109.2(16) . . ?
F3A C23A C20 106.9(15) . . ?
F2A C23A C20 105.9(15) . . ?
F1A C23A C20 118.5(14) . . ?
F4A C31 F6A 112.8(13) . . ?
F4 C31 F5 106.7(11) . . ?
F4 C31 F6 106.8(10) . . ?
F5 C31 F6 108.7(11) . . ?
F4A C31 F5A 101.9(12) . . ?
F6A C31 F5A 103.1(13) . . ?
F4 C31 C30 113.9(10) . . ?
F4A C31 C30 116.8(11) . . ?
F6A C31 C30 114.7(13) . . ?
F5 C31 C30 111.9(10) . . ?
F6 C31 C30 108.6(8) . . ?
F5A C31 C30 105.3(12) . . ?
C12 O1 C9 105.0(7) . . ?
C20 O2 Tb1 135.2(5) . . ?
C22 O3 Tb1 135.4(5) . . ?
C28 O4 Tb1 136.6(5) . . ?
C30 O5 Tb1 133.6(4) . . ?
C36 O6 Tb1 136.4(5) . . ?
C38 O7 Tb1 132.5(4) . . ?
C1 N1 C5 117.0(6) . . ?
C1 N1 Tb1 121.6(5) . . ?
C5 N1 Tb1 121.4(5) . . ?
C6 N2 C14 117.6(6) . . ?
C6 N2 Tb1 120.0(4) . . ?
C14 N2 Tb1 120.0(5) . . ?
C15 N3 C19 117.2(7) . . ?
C15 N3 Tb1 121.6(5) . . ?
C19 N3 Tb1 120.7(5) . . ?
N1 C1 C2 125.0(7) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C1 C2 C3 119.0(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 117.4(7) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 121.0(6) . . ?
N1 C5 C6 116.6(6) . . ?
C4 C5 C6 122.4(6) . . ?
N2 C6 C7 122.7(7) . . ?
N2 C6 C5 116.1(6) . . ?
C7 C6 C5 121.2(7) . . ?
C6 C7 C8 120.0(7) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C13 C8 C7 117.0(7) . . ?
C13 C8 C9 122.7(7) . . ?
C7 C8 C9 120.3(7) . . ?
C10 C9 O1 110.3(7) . . ?
C10 C9 C8 134.1(8) . . ?
O1 C9 C8 115.6(8) . . ?
C9 C10 C11 107.1(9) . . ?
C9 C10 H10 126.4 . . ?
C11 C10 H10 126.4 . . ?
C12 C11 C10 106.4(9) . . ?
C12 C11 H11 126.8 . . ?
C10 C11 H11 126.8 . . ?
C11 C12 O1 111.1(8) . . ?
C11 C12 H12 124.5 . . ?
O1 C12 H12 124.5 . . ?
C8 C13 C14 120.6(7) . . ?
C8 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
N2 C14 C13 122.0(7) . . ?
N2 C14 C15 116.7(7) . . ?
C13 C14 C15 121.3(7) . . ?
N3 C15 C16 122.2(8) . . ?
N3 C15 C14 115.9(7) . . ?
C16 C15 C14 121.9(7) . . ?
C17 C16 C15 119.9(9) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 118.9(9) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.3(9) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N3 C19 C18 122.4(8) . . ?
N3 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
O2 C20 C24B 133.5(18) . . ?
O2 C20 C21 123.8(7) . . ?
C24B C20 C21 102.6(17) . . ?
O2 C20 C24 120.6(8) . . ?
C21 C20 C24 115.5(8) . . ?
O2 C20 C23A 113.8(9) . . ?
C21 C20 C23A 122.4(9) . . ?
O2 C20 C25B 87.6(11) . . ?
C24B C20 C25B 49.9(11) . . ?
C21 C20 C25B 144.3(15) . . ?
C22 C21 C20 123.3(7) . . ?
C22 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
O3 C22 C24A 111.0(9) . . ?
O3 C22 C21 127.0(7) . . ?
C24A C22 C21 121.9(10) . . ?
O3 C22 C23 114.8(8) . . ?
C21 C22 C23 118.2(8) . . ?
C27 S1 C24 94.6(4) . . ?
C25 C24 C20 136.8(8) . . ?
C25 C24 S1 113.4(5) . . ?
C20 C24 S1 109.8(7) . . ?
C26 C25 C24 104.5(6) . . ?
C26 C25 H25 127.7 . . ?
C24 C25 H25 127.7 . . ?
C27 C26 C25 114.8(7) . . ?
C27 C26 H26A 122.6 . . ?
C25 C26 H26A 122.6 . . ?
C26 C27 S1 112.6(7) . . ?
C26 C27 H27A 123.7 . . ?
S1 C27 H27A 123.7 . . ?
C27A S1A C24A 94.5(4) . . ?
C22 C24A C25A 122.1(11) . . ?
C22 C24A S1A 124.5(11) . . ?
C25A C24A S1A 113.4(5) . . ?
C26A C25A C24A 104.6(6) . . ?
C26A C25A H25B 127.7 . . ?
C24A C25A H25B 127.7 . . ?
C27A C26A C25A 114.8(7) . . ?
C27A C26A H26B 122.6 . . ?
C25A C26A H26B 122.6 . . ?
C26A C27A S1A 112.7(7) . . ?
C26A C27A H27B 123.7 . . ?
S1A C27A H27B 123.7 . . ?
C27B S1B C24B 94.5(4) . . ?
C20 C24B C25B 88(2) . . ?
C20 C24B S1B 159(2) . . ?
C25B C24B S1B 113.4(5) . . ?
C26B C25B C24B 104.5(6) . . ?
C26B C25B C20 146.9(13) . . ?
C24B C25B C20 42.5(12) . . ?
C26B C25B H25A 127.7 . . ?
C24B C25B H25A 127.7 . . ?
C20 C25B H25A 85.3 . . ?
C27B C26B C25B 114.7(8) . . ?
C27B C26B H26C 122.6 . . ?
C25B C26B H26C 122.6 . . ?
C26B C27B S1B 112.5(7) . . ?
C26B C27B H27C 123.7 . . ?
S1B C27B H27C 123.7 . . ?
O4 C28 C29 124.9(7) . . ?
O4 C28 C32 114.6(7) . . ?
C29 C28 C32 120.5(7) . . ?
O4 C28 C32A 115.9(14) . . ?
C29 C28 C32A 118.9(15) . . ?
C30 C29 C28 122.5(7) . . ?
C30 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
O5 C30 C29 129.3(6) . . ?
O5 C30 C31 112.0(6) . . ?
C29 C30 C31 118.6(6) . . ?
C35 S2 C32 94.5(4) . . ?
C33 C32 C28 127.1(7) . . ?
C33 C32 S2 113.4(5) . . ?
C28 C32 S2 118.9(6) . . ?
C34 C33 C32 104.5(6) . . ?
C34 C33 H33 127.7 . . ?
C32 C33 H33 127.7 . . ?
C35 C34 C33 114.8(7) . . ?
C35 C34 H34 122.6 . . ?
C33 C34 H34 122.6 . . ?
C34 C35 S2 112.6(6) . . ?
C34 C35 H35 123.7 . . ?
S2 C35 H35 123.7 . . ?
C35A S2A C32A 94.5(4) . . ?
C33A C32A C28 129.8(16) . . ?
C33A C32A S2A 113.4(5) . . ?
C28 C32A S2A 115.4(15) . . ?
C34A C33A C32A 104.6(6) . . ?
C34A C33A H33A 127.7 . . ?
C32A C33A H33A 127.7 . . ?
C35A C34A C33A 114.8(7) . . ?
C35A C34A H34A 122.6 . . ?
C33A C34A H34A 122.6 . . ?
C34A C35A S2A 112.6(7) . . ?
C34A C35A H35A 123.7 . . ?
S2A C35A H35A 123.7 . . ?
O6 C36 C37 124.5(7) . . ?
O6 C36 C40A 117.8(8) . . ?
C37 C36 C40A 117.7(9) . . ?
O6 C36 C40 114.6(7) . . ?
C37 C36 C40 120.9(7) . . ?
C38 C37 C36 122.7(7) . . ?
C38 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
O7 C38 C37 129.6(7) . . ?
O7 C38 C39 113.0(6) . . ?
C37 C38 C39 117.4(7) . . ?
F8 C39 F7 106.8(6) . . ?
F8 C39 F9 106.0(6) . . ?
F7 C39 F9 106.3(6) . . ?
F8 C39 C38 115.3(6) . . ?
F7 C39 C38 111.3(6) . . ?
F9 C39 C38 110.4(6) . . ?
C43 S3 C40 94.5(4) . . ?
C41 C40 C36 125.5(8) . . ?
C41 C40 S3 113.4(5) . . ?
C36 C40 S3 121.1(7) . . ?
C42 C41 C40 104.6(6) . . ?
C42 C41 H41 127.7 . . ?
C40 C41 H41 127.7 . . ?
C43 C42 C41 114.8(7) . . ?
C43 C42 H42 122.6 . . ?
C41 C42 H42 122.6 . . ?
C42 C43 S3 112.7(7) . . ?
C42 C43 H43 123.7 . . ?
S3 C43 H43 123.7 . . ?
C43A S3A C40A 94.6(4) . . ?
C36 C40A C41A 119.6(12) . . ?
C36 C40A S3A 127.0(10) . . ?
C41A C40A S3A 113.4(5) . . ?
C42A C41A C40A 104.5(6) . . ?
C42A C41A H41A 127.7 . . ?
C40A C41A H41A 127.7 . . ?
C43A C42A C41A 114.8(7) . . ?
C43A C42A H42A 122.6 . . ?
C41A C42A H42A 122.6 . . ?
C42A C43A S3A 112.6(7) . . ?
C42A C43A H43A 123.7 . . ?
S3A C43A H43A 123.7 . . ?

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
C5 N1 C1 C2 -1.1(11) . . . . ?
Tb1 N1 C1 C2 178.1(6) . . . . ?
N1 C1 C2 C3 -0.7(12) . . . . ?
C1 C2 C3 C4 0.9(11) . . . . ?
C2 C3 C4 C5 0.6(11) . . . . ?
C1 N1 C5 C4 2.7(10) . . . . ?
Tb1 N1 C5 C4 -176.6(5) . . . . ?
C1 N1 C5 C6 -179.0(6) . . . . ?
Tb1 N1 C5 C6 1.8(8) . . . . ?
C3 C4 C5 N1 -2.5(11) . . . . ?
C3 C4 C5 C6 179.2(7) . . . . ?
C14 N2 C6 C7 0.8(10) . . . . ?
Tb1 N2 C6 C7 -161.3(5) . . . . ?
C14 N2 C6 C5 -177.9(6) . . . . ?
Tb1 N2 C6 C5 20.0(8) . . . . ?
N1 C5 C6 N2 -14.3(9) . . . . ?
C4 C5 C6 N2 164.1(7) . . . . ?
N1 C5 C6 C7 167.0(7) . . . . ?
C4 C5 C6 C7 -14.6(11) . . . . ?
N2 C6 C7 C8 0.0(11) . . . . ?
C5 C6 C7 C8 178.7(6) . . . . ?
C6 C7 C8 C13 0.1(11) . . . . ?
C6 C7 C8 C9 -179.8(7) . . . . ?
C12 O1 C9 C10 2.0(10) . . . . ?
C12 O1 C9 C8 -176.5(7) . . . . ?
C13 C8 C9 C10 -170.2(11) . . . . ?
C7 C8 C9 C10 9.6(16) . . . . ?
C13 C8 C9 O1 7.7(11) . . . . ?
C7 C8 C9 O1 -172.4(7) . . . . ?
O1 C9 C10 C11 -2.2(14) . . . . ?
C8 C9 C10 C11 175.9(10) . . . . ?
C9 C10 C11 C12 1.5(15) . . . . ?
C10 C11 C12 O1 -0.3(14) . . . . ?
C9 O1 C12 C11 -1.0(11) . . . . ?
C7 C8 C13 C14 -1.1(11) . . . . ?
C9 C8 C13 C14 178.8(7) . . . . ?
C6 N2 C14 C13 -1.9(10) . . . . ?
Tb1 N2 C14 C13 160.3(5) . . . . ?
C6 N2 C14 C15 179.5(6) . . . . ?
Tb1 N2 C14 C15 -18.4(8) . . . . ?
C8 C13 C14 N2 2.0(11) . . . . ?
C8 C13 C14 C15 -179.4(7) . . . . ?
C19 N3 C15 C16 -2.5(11) . . . . ?
Tb1 N3 C15 C16 169.9(6) . . . . ?
C19 N3 C15 C14 177.2(6) . . . . ?
Tb1 N3 C15 C14 -10.3(8) . . . . ?
N2 C14 C15 N3 18.7(9) . . . . ?
C13 C14 C15 N3 -160.0(7) . . . . ?
N2 C14 C15 C16 -161.5(7) . . . . ?
C13 C14 C15 C16 19.8(11) . . . . ?
N3 C15 C16 C17 0.5(12) . . . . ?
C14 C15 C16 C17 -179.2(7) . . . . ?
C15 C16 C17 C18 1.7(13) . . . . ?
C16 C17 C18 C19 -1.8(13) . . . . ?
C15 N3 C19 C18 2.4(11) . . . . ?
Tb1 N3 C19 C18 -170.1(6) . . . . ?
C17 C18 C19 N3 -0.3(13) . . . . ?
Tb1 O2 C20 C24B 165(3) . . . . ?
Tb1 O2 C20 C21 -18.8(12) . . . . ?
Tb1 O2 C20 C24 165.4(8) . . . . ?
Tb1 O2 C20 C23A 159.4(9) . . . . ?
Tb1 O2 C20 C25B 143.0(15) . . . . ?
F3A C23A C20 O2 44.6(15) . . . . ?
F2A C23A C20 O2 -73.0(13) . . . . ?
F1A C23A C20 O2 164.1(12) . . . . ?
F3A C23A C20 C21 -137.2(12) . . . . ?
F2A C23A C20 C21 105.2(13) . . . . ?
F1A C23A C20 C21 -17.7(19) . . . . ?
O2 C20 C21 C22 -1.7(14) . . . . ?
C24B C20 C21 C22 176(2) . . . . ?
C24 C20 C21 C22 174.4(10) . . . . ?
C23A C20 C21 C22 -179.7(11) . . . . ?
C25B C20 C21 C22 -149(2) . . . . ?
Tb1 O3 C22 C24A -161.9(13) . . . . ?
Tb1 O3 C22 C21 16.2(12) . . . . ?
Tb1 O3 C22 C23 -164.4(7) . . . . ?
C20 C21 C22 O3 3.2(14) . . . . ?
C20 C21 C22 C24A -178.9(15) . . . . ?
C20 C21 C22 C23 -176.2(9) . . . . ?
F1 C23 C22 O3 167.7(9) . . . . ?
F2 C23 C22 O3 -70.5(12) . . . . ?
F3 C23 C22 O3 45.5(12) . . . . ?
F1 C23 C22 C21 -12.9(15) . . . . ?
F2 C23 C22 C21 109.0(10) . . . . ?
F3 C23 C22 C21 -135.0(10) . . . . ?
O2 C20 C24 C25 162.3(13) . . . . ?
C21 C20 C24 C25 -13.9(19) . . . . ?
O2 C20 C24 S1 -18.7(15) . . . . ?
C21 C20 C24 S1 165.1(8) . . . . ?
C27 S1 C24 C25 1.7(10) . . . . ?
C27 S1 C24 C20 -177.5(11) . . . . ?
C20 C24 C25 C26 177.2(18) . . . . ?
S1 C24 C25 C26 -1.7(13) . . . . ?
C24 C25 C26 C27 0.9(18) . . . . ?
C25 C26 C27 S1 0.3(19) . . . . ?
C24 S1 C27 C26 -1.2(13) . . . . ?
O3 C22 C24A C25A -166.0(13) . . . . ?
C21 C22 C24A C25A 16(2) . . . . ?
O3 C22 C24A S1A 14(2) . . . . ?
C21 C22 C24A S1A -164.6(14) . . . . ?
C27A S1A C24A C22 -179(2) . . . . ?
C27A S1A C24A C25A 0.3(12) . . . . ?
C22 C24A C25A C26A 179(3) . . . . ?
S1A C24A C25A C26A -0.6(15) . . . . ?
C24A C25A C26A C27A 1(2) . . . . ?
C25A C26A C27A S1A -1(3) . . . . ?
C24A S1A C27A C26A 0(2) . . . . ?
O2 C20 C24B C25B -29(4) . . . . ?
C21 C20 C24B C25B 154(2) . . . . ?
O2 C20 C24B S1B 142(9) . . . . ?
C21 C20 C24B S1B -35(11) . . . . ?
C25B C20 C24B S1B 171(12) . . . . ?
C27B S1B C24B C20 -166(11) . . . . ?
C27B S1B C24B C25B 3(4) . . . . ?
C20 C24B C25B C26B 176(4) . . . . ?
S1B C24B C25B C26B 0(5) . . . . ?
S1B C24B C25B C20 -176(5) . . . . ?
C24B C25B C26B C27B -4(5) . . . . ?
C20 C25B C26B C27B 2(8) . . . . ?
C25B C26B C27B S1B 6(4) . . . . ?
C24B S1B C27B C26B -5(3) . . . . ?
Tb1 O4 C28 C29 7.1(13) . . . . ?
Tb1 O4 C28 C32 -175.1(6) . . . . ?
Tb1 O4 C28 C32A -166.0(18) . . . . ?
O4 C28 C29 C30 1.6(13) . . . . ?
C32 C28 C29 C30 -176.1(8) . . . . ?
C32A C28 C29 C30 174.5(18) . . . . ?
Tb1 O5 C30 C29 -6.2(12) . . . . ?
Tb1 O5 C30 C31 174.4(5) . . . . ?
C28 C29 C30 O5 -1.9(13) . . . . ?
C28 C29 C30 C31 177.5(7) . . . . ?
F4 C31 C30 O5 -67.2(13) . . . . ?
F4A C31 C30 O5 23.7(19) . . . . ?
F6A C31 C30 O5 158.9(19) . . . . ?
F5 C31 C30 O5 171.8(14) . . . . ?
F6 C31 C30 O5 51.8(11) . . . . ?
F5A C31 C30 O5 -88.5(16) . . . . ?
F4 C31 C30 C29 113.4(14) . . . . ?
F4A C31 C30 C29 -155.8(19) . . . . ?
F6A C31 C30 C29 -21(2) . . . . ?
F5 C31 C30 C29 -7.6(16) . . . . ?
F6 C31 C30 C29 -127.6(11) . . . . ?
F5A C31 C30 C29 92.0(17) . . . . ?
O4 C28 C32 C33 165.0(9) . . . . ?
C29 C28 C32 C33 -17.0(14) . . . . ?
O4 C28 C32 S2 -5.0(11) . . . . ?
C29 C28 C32 S2 172.9(7) . . . . ?
C35 S2 C32 C33 3.6(8) . . . . ?
C35 S2 C32 C28 175.0(9) . . . . ?
C28 C32 C33 C34 -173.7(10) . . . . ?
S2 C32 C33 C34 -3.2(10) . . . . ?
C32 C33 C34 C35 1.0(13) . . . . ?
C33 C34 C35 S2 1.5(15) . . . . ?
C32 S2 C35 C34 -2.9(11) . . . . ?
O4 C28 C32A C33A 21(3) . . . . ?
C29 C28 C32A C33A -153(2) . . . . ?
O4 C28 C32A S2A -145(2) . . . . ?
C29 C28 C32A S2A 41(4) . . . . ?
C35A S2A C32A C33A -1.7(14) . . . . ?
C35A S2A C32A C28 166(4) . . . . ?
C28 C32A C33A C34A -166(5) . . . . ?
S2A C32A C33A C34A -0.5(16) . . . . ?
C32A C33A C34A C35A 3(3) . . . . ?
C33A C34A C35A S2A -4(4) . . . . ?
C32A S2A C35A C34A 4(3) . . . . ?
Tb1 O6 C36 C37 -12.7(11) . . . . ?
Tb1 O6 C36 C40A 169.0(13) . . . . ?
Tb1 O6 C36 C40 166.9(8) . . . . ?
O6 C36 C37 C38 6.4(11) . . . . ?
C40A C36 C37 C38 -175.3(14) . . . . ?
C40 C36 C37 C38 -173.1(10) . . . . ?
Tb1 O7 C38 C37 0.8(11) . . . . ?
Tb1 O7 C38 C39 179.4(4) . . . . ?
C36 C37 C38 O7 -0.7(12) . . . . ?
C36 C37 C38 C39 -179.3(6) . . . . ?
O7 C38 C39 F8 -174.3(6) . . . . ?
C37 C38 C39 F8 4.5(10) . . . . ?
O7 C38 C39 F7 63.8(8) . . . . ?
C37 C38 C39 F7 -117.4(7) . . . . ?
O7 C38 C39 F9 -54.1(8) . . . . ?
C37 C38 C39 F9 124.7(7) . . . . ?
O6 C36 C40 C41 171.3(11) . . . . ?
C37 C36 C40 C41 -9.2(17) . . . . ?
O6 C36 C40 S3 -7.6(15) . . . . ?
C37 C36 C40 S3 171.9(8) . . . . ?
C43 S3 C40 C41 3.4(10) . . . . ?
C43 S3 C40 C36 -177.6(13) . . . . ?
C36 C40 C41 C42 178.4(18) . . . . ?
S3 C40 C41 C42 -2.7(12) . . . . ?
C40 C41 C42 C43 0.5(19) . . . . ?
C41 C42 C43 S3 2(2) . . . . ?
C40 S3 C43 C42 -3.0(15) . . . . ?
O6 C36 C40A C41A 5(2) . . . . ?
C37 C36 C40A C41A -173.2(12) . . . . ?
O6 C36 C40A S3A -173.6(15) . . . . ?
C37 C36 C40A S3A 8(3) . . . . ?
C43A S3A C40A C36 178(3) . . . . ?
C43A S3A C40A C41A -0.8(13) . . . . ?
C36 C40A C41A C42A -177(3) . . . . ?
S3A C40A C41A C42A 2.1(15) . . . . ?
C40A C41A C42A C43A -3(3) . . . . ?
C41A C42A C43A S3A 3(3) . . . . ?
C40A S3A C43A C42A -1(2) . . . . ?

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
C1 H1 O2 0.95 2.50 3.074(10) 119.3 . yes
C11 H11 S1 0.95 2.98 3.592(13) 123.2 2_766 yes
C18 H18 F2 0.95 2.49 3.161(13) 128.0 1_455 yes
C19 H19 O6 0.95 2.49 3.023(10) 115.7 . yes
C26 H26A S2 0.95 2.98 3.889(10) 159.9 1_645 yes
C34A H34A F2A 0.95 2.14 3.06(2) 164.4 2_667 yes
C35A H35A S1A 0.95 2.74 3.57(3) 146.6 2_677 yes

_refine_diff_density_max         2.195
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.149



