# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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___[Tb(hfac)3(6bpyNO)]
_audit_block_doi                 10.5517/cc12ym3r
_database_code_depnum_ccdc_archive 'CCDC 1011564'
_audit_update_record             
;
2015-06-08 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H19 F18 N3 O7 Tb'
_chemical_formula_moiety         'C29 H19 F18 N3 O7 Tb'
_chemical_formula_weight         1022.38
_chemical_melting_point          419

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.433(2)
_cell_length_b                   17.068(3)
_cell_length_c                   16.695(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.208(7)
_cell_angle_gamma                90.0000
_cell_volume                     3693.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    39424
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.56
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1988.00
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_T_max  0.815

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.412
_diffrn_reflns_number            63863
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             8457
_reflns_number_gt                6065
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0530
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8457
_refine_ls_number_parameters     563
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0006Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.680
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       111(17)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Tb Tb -0.172 4.154
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.24674(2) 0.266610(10) 0.422250(10) 0.01647(7) Uani 1.0 4 d . . .
F1 F 0.2522(3) 0.3875(4) 0.70123(19) 0.1111(18) Uani 1.0 4 d . . .
F2 F 0.1327(4) 0.4703(2) 0.6590(2) 0.0782(15) Uani 1.0 4 d . . .
F3 F 0.1025(4) 0.3508(3) 0.6540(3) 0.0816(16) Uani 1.0 4 d . . .
F4 F -0.1213(3) 0.36057(18) 0.38233(19) 0.0460(10) Uani 1.0 4 d . . .
F5 F -0.1969(3) 0.2501(2) 0.3647(3) 0.0595(12) Uani 1.0 4 d . . .
F6 F -0.0963(3) 0.2806(2) 0.48326(19) 0.0559(12) Uani 1.0 4 d . . .
F7 F 0.2261(3) 0.55031(19) 0.3387(2) 0.0582(12) Uani 1.0 4 d . . .
F8 F 0.0684(3) 0.51097(17) 0.30180(17) 0.0500(10) Uani 1.0 4 d . . .
F9 F 0.1192(3) 0.58936(16) 0.40450(17) 0.0426(10) Uani 1.0 4 d . . .
F10 F 0.1086(7) 0.0566(7) 0.2238(9) 0.074(4) Uani 0.66(3) 4 d . . .
F11 F -0.0418(10) 0.1031(4) 0.1724(3) 0.053(3) Uani 0.66(3) 4 d . . .
F12 F -0.0202(3) 0.02884(18) 0.2713(2) 0.0562(12) Uani 1.0 4 d . . .
F13 F 0.4288(5) 0.2753(3) 0.1461(3) 0.109(2) Uani 1.0 4 d . . .
F14 F 0.2776(4) 0.3189(4) 0.1316(3) 0.1069(18) Uani 1.0 4 d . . .
F15 F 0.4083(4) 0.3787(3) 0.2056(3) 0.0781(15) Uani 1.0 4 d . . .
F16 F 0.5670(3) 0.0873(3) 0.3382(3) 0.0947(16) Uani 1.0 4 d . . .
F17 F 0.4569(4) 0.0252(3) 0.3852(3) 0.0942(18) Uani 1.0 4 d . . .
F18 F 0.5583(4) 0.1086(4) 0.4622(3) 0.1270(19) Uani 1.0 4 d . . .
F19 F 0.1274(14) 0.0286(10) 0.2801(17) 0.085(7) Uani 0.34(3) 4 d . . .
F20 F 0.044(3) 0.0909(8) 0.1789(10) 0.060(7) Uani 0.34(3) 4 d . . .
O1 O 0.1906(3) 0.16434(18) 0.49548(17) 0.0254(9) Uani 1.0 4 d . . .
O2 O 0.2245(3) 0.33102(18) 0.54405(17) 0.0225(9) Uani 1.0 4 d . . .
O3 O 0.2093(3) 0.39987(17) 0.38870(17) 0.0233(9) Uani 1.0 4 d . . .
O4 O 0.0663(3) 0.28986(18) 0.40569(18) 0.0249(9) Uani 1.0 4 d . . .
O5 O 0.1461(3) 0.17875(17) 0.32019(17) 0.0215(9) Uani 1.0 4 d . . .
O6 O 0.2883(3) 0.29043(18) 0.29430(18) 0.0253(9) Uani 1.0 4 d . . .
O7 O 0.3619(3) 0.16633(19) 0.40215(18) 0.0321(10) Uani 1.0 4 d . . .
N1 N 0.2363(3) 0.1401(3) 0.5686(2) 0.0216(11) Uani 1.0 4 d . . .
N2 N 0.3722(3) 0.2170(2) 0.5549(2) 0.0172(10) Uani 1.0 4 d . . .
N3 N 0.4223(3) 0.3335(2) 0.4648(2) 0.0219(11) Uani 1.0 4 d . . .
C1 C 0.3410(4) 0.1623(3) 0.6001(3) 0.0194(13) Uani 1.0 4 d . . .
C2 C 0.4067(4) 0.1288(3) 0.6712(3) 0.0256(14) Uani 1.0 4 d . . .
C3 C 0.5073(4) 0.1539(3) 0.6940(3) 0.0255(14) Uani 1.0 4 d . . .
C4 C 0.5406(4) 0.2114(3) 0.6487(3) 0.0252(13) Uani 1.0 4 d . . .
C5 C 0.4709(4) 0.2409(3) 0.5771(3) 0.0207(13) Uani 1.0 4 d . . .
C6 C 0.5013(4) 0.3003(3) 0.5238(3) 0.0229(13) Uani 1.0 4 d . . .
C7 C 0.6031(4) 0.3211(4) 0.5327(3) 0.0364(16) Uani 1.0 4 d . . .
C8 C 0.6261(4) 0.3782(4) 0.4808(4) 0.0423(17) Uani 1.0 4 d . . .
C9 C 0.5462(4) 0.4136(3) 0.4236(3) 0.0360(16) Uani 1.0 4 d . . .
C10 C 0.4472(4) 0.3895(3) 0.4174(3) 0.0269(14) Uani 1.0 4 d . . .
C11 C 0.1722(4) 0.0907(3) 0.6111(3) 0.0224(13) Uani 1.0 4 d . . .
C12 C 0.2074(4) 0.0056(3) 0.6126(3) 0.0333(16) Uani 1.0 4 d . . .
C13 C 0.1784(4) 0.1246(4) 0.6971(3) 0.0323(16) Uani 1.0 4 d . . .
C14 C 0.0606(4) 0.0963(3) 0.5595(3) 0.0331(15) Uani 1.0 4 d . . .
C15 C 0.1873(4) 0.3949(3) 0.5569(3) 0.0236(14) Uani 1.0 4 d . . .
C16 C 0.1625(4) 0.4586(3) 0.5027(3) 0.0246(14) Uani 1.0 4 d . . .
C17 C 0.1751(4) 0.4552(3) 0.4230(3) 0.0240(14) Uani 1.0 4 d . . .
C18 C 0.1702(5) 0.4032(4) 0.6436(3) 0.0341(16) Uani 1.0 4 d . . .
C19 C 0.1467(4) 0.5275(3) 0.3672(3) 0.0317(16) Uani 1.0 4 d . . .
C20 C -0.0148(4) 0.2519(3) 0.3788(3) 0.0222(13) Uani 1.0 4 d . . .
C21 C -0.0272(4) 0.1840(3) 0.3297(3) 0.0257(14) Uani 1.0 4 d . . .
C22 C 0.0556(4) 0.1548(3) 0.3044(3) 0.0240(14) Uani 1.0 4 d . . .
C23 C -0.1088(4) 0.2851(3) 0.4018(3) 0.0314(16) Uani 1.0 4 d . . .
C24 C 0.0345(5) 0.0822(3) 0.2475(4) 0.0383(18) Uani 1.0 4 d . . .
C25 C 0.3575(4) 0.2657(3) 0.2629(3) 0.0323(15) Uani 1.0 4 d . . .
C26 C 0.4267(4) 0.2048(4) 0.2897(4) 0.0407(17) Uani 1.0 4 d . . .
C27 C 0.4227(4) 0.1595(4) 0.3578(3) 0.0389(17) Uani 1.0 4 d . . .
C28 C 0.3645(5) 0.3117(4) 0.1850(4) 0.048(2) Uani 1.0 4 d . . .
C29 C 0.5013(6) 0.0938(6) 0.3856(4) 0.073(3) Uani 1.0 4 d . . .
H1 H 0.3830 0.0909 0.7018 0.0311 Uiso 1.0 4 calc R . .
H2 H 0.5534 0.1321 0.7402 0.0295 Uiso 1.0 4 calc R . .
H3 H 0.6078 0.2302 0.6654 0.0289 Uiso 1.0 4 calc R . .
H4 H 0.6557 0.2974 0.5729 0.0413 Uiso 1.0 4 calc R . .
H5 H 0.6942 0.3921 0.4846 0.0483 Uiso 1.0 4 calc R . .
H6 H 0.5596 0.4535 0.3898 0.0423 Uiso 1.0 4 calc R . .
H7 H 0.3942 0.4136 0.3780 0.0316 Uiso 1.0 4 calc R . .
H8 H 0.2788 0.0018 0.6423 0.0408 Uiso 1.0 4 calc R . .
H9 H 0.1669 -0.0261 0.6396 0.0408 Uiso 1.0 4 calc R . .
H10 H 0.1985 -0.0126 0.5567 0.0407 Uiso 1.0 4 calc R . .
H11 H 0.1525 0.1773 0.6916 0.0406 Uiso 1.0 4 calc R . .
H12 H 0.1376 0.0931 0.7241 0.0406 Uiso 1.0 4 calc R . .
H13 H 0.2488 0.1246 0.7298 0.0406 Uiso 1.0 4 calc R . .
H14 H 0.0555 0.0770 0.5045 0.0403 Uiso 1.0 4 calc R . .
H15 H 0.0175 0.0654 0.5848 0.0402 Uiso 1.0 4 calc R . .
H16 H 0.0385 0.1499 0.5564 0.0404 Uiso 1.0 4 calc R . .
H17 H 0.1371 0.5042 0.5205 0.0294 Uiso 1.0 4 calc R . .
H18 H -0.0907 0.1588 0.3143 0.0310 Uiso 1.0 4 calc R . .
H19 H 0.4764 0.1941 0.2615 0.0507 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
A disorder model was applied for the C(24)F(10)F(11)F(12) group.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Tb1 O1 2.365(4) yes . .
Tb1 O2 2.398(3) yes . .
Tb1 O3 2.365(3) yes . .
Tb1 O4 2.399(4) yes . .
Tb1 O5 2.403(3) yes . .
Tb1 O6 2.380(4) yes . .
Tb1 O7 2.389(4) yes . .
Tb1 N2 2.550(3) yes . .
Tb1 N3 2.547(4) yes . .
F1 C18 1.287(6) yes . .
F2 C18 1.304(7) yes . .
F3 C18 1.321(8) yes . .
F4 C23 1.329(6) yes . .
F5 C23 1.324(6) yes . .
F6 C23 1.328(6) yes . .
F7 C19 1.335(7) yes . .
F8 C19 1.333(6) yes . .
F9 C19 1.326(6) yes . .
F10 F19 1.02(3) yes . .
F10 F20 1.15(3) yes . .
F10 C24 1.242(14) yes . .
F11 F20 1.15(4) yes . .
F11 C24 1.440(9) yes . .
F12 C24 1.297(7) yes . .
F13 C28 1.359(10) yes . .
F14 C28 1.276(7) yes . .
F15 C28 1.291(8) yes . .
F16 C29 1.336(10) yes . .
F17 C29 1.314(11) yes . .
F18 C29 1.330(8) yes . .
F19 C24 1.527(18) yes . .
F20 C24 1.19(2) yes . .
O1 N1 1.282(5) yes . .
O2 C15 1.241(6) yes . .
O3 C17 1.251(6) yes . .
O4 C20 1.246(6) yes . .
O5 C22 1.243(6) yes . .
O6 C25 1.255(7) yes . .
O7 C27 1.244(7) yes . .
N1 C1 1.419(6) yes . .
N1 C11 1.508(7) yes . .
N2 C1 1.335(6) yes . .
N2 C5 1.342(6) yes . .
N3 C6 1.367(6) yes . .
N3 C10 1.339(7) yes . .
C1 C2 1.402(6) yes . .
C2 C3 1.373(7) yes . .
C3 C4 1.383(7) yes . .
C4 C5 1.404(6) yes . .
C5 C6 1.476(7) yes . .
C6 C7 1.383(8) yes . .
C7 C8 1.391(8) yes . .
C8 C9 1.376(7) yes . .
C9 C10 1.370(8) yes . .
C11 C12 1.527(7) yes . .
C11 C13 1.530(7) yes . .
C11 C14 1.524(7) yes . .
C15 C16 1.399(7) yes . .
C15 C18 1.530(8) yes . .
C16 C17 1.387(7) yes . .
C17 C19 1.533(7) yes . .
C20 C21 1.404(7) yes . .
C20 C23 1.522(8) yes . .
C21 C22 1.381(8) yes . .
C22 C24 1.543(7) yes . .
C25 C26 1.388(8) yes . .
C25 C28 1.542(8) yes . .
C26 C27 1.387(8) yes . .
C27 C29 1.526(10) yes . .
C2 H1 0.930 no . .
C3 H2 0.930 no . .
C4 H3 0.930 no . .
C7 H4 0.930 no . .
C8 H5 0.930 no . .
C9 H6 0.930 no . .
C10 H7 0.930 no . .
C12 H8 0.960 no . .
C12 H9 0.960 no . .
C12 H10 0.960 no . .
C13 H11 0.960 no . .
C13 H12 0.960 no . .
C13 H13 0.960 no . .
C14 H14 0.960 no . .
C14 H15 0.960 no . .
C14 H16 0.960 no . .
C16 H17 0.930 no . .
C21 H18 0.930 no . .
C26 H19 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Tb1 O2 76.85(11) yes . . .
O1 Tb1 O3 139.05(12) yes . . .
O1 Tb1 O4 74.47(11) yes . . .
O1 Tb1 O5 73.11(10) yes . . .
O1 Tb1 O6 140.50(11) yes . . .
O1 Tb1 O7 81.36(12) yes . . .
O1 Tb1 N2 62.22(11) yes . . .
O1 Tb1 N3 125.72(10) yes . . .
O2 Tb1 O3 72.17(11) yes . . .
O2 Tb1 O4 71.03(10) yes . . .
O2 Tb1 O5 135.65(11) yes . . .
O2 Tb1 O6 142.50(11) yes . . .
O2 Tb1 O7 132.60(10) yes . . .
O2 Tb1 N2 67.47(11) yes . . .
O2 Tb1 N3 82.57(12) yes . . .
O3 Tb1 O4 70.59(11) yes . . .
O3 Tb1 O5 112.77(10) yes . . .
O3 Tb1 O6 73.06(11) yes . . .
O3 Tb1 O7 139.58(12) yes . . .
O3 Tb1 N2 125.17(10) yes . . .
O3 Tb1 N3 76.07(11) yes . . .
O4 Tb1 O5 69.99(11) yes . . .
O4 Tb1 O6 109.63(11) yes . . .
O4 Tb1 O7 140.72(11) yes . . .
O4 Tb1 N2 124.93(12) yes . . .
O4 Tb1 N3 142.32(12) yes . . .
O5 Tb1 O6 72.01(11) yes . . .
O5 Tb1 O7 73.62(11) yes . . .
O5 Tb1 N2 121.99(11) yes . . .
O5 Tb1 N3 141.72(12) yes . . .
O6 Tb1 O7 71.54(11) yes . . .
O6 Tb1 N2 125.37(12) yes . . .
O6 Tb1 N3 75.86(11) yes . . .
O7 Tb1 N2 65.13(11) yes . . .
O7 Tb1 N3 76.93(12) yes . . .
N2 Tb1 N3 63.50(12) yes . . .
F19 F10 F20 143(3) yes . . .
F19 F10 C24 84.1(16) yes . . .
F20 F10 C24 59.7(14) yes . . .
F20 F11 C24 53.5(10) yes . . .
F10 F19 C24 54.0(11) yes . . .
F10 F20 F11 136(2) yes . . .
F10 F20 C24 64.1(11) yes . . .
F11 F20 C24 76.0(18) yes . . .
Tb1 O1 N1 126.3(3) yes . . .
Tb1 O2 C15 134.0(3) yes . . .
Tb1 O3 C17 134.3(3) yes . . .
Tb1 O4 C20 135.8(3) yes . . .
Tb1 O5 C22 133.8(3) yes . . .
Tb1 O6 C25 133.8(3) yes . . .
Tb1 O7 C27 134.5(4) yes . . .
O1 N1 C1 116.6(4) yes . . .
O1 N1 C11 116.0(4) yes . . .
C1 N1 C11 127.4(4) yes . . .
Tb1 N2 C1 119.3(3) yes . . .
Tb1 N2 C5 121.3(3) yes . . .
C1 N2 C5 119.3(4) yes . . .
Tb1 N3 C6 120.2(3) yes . . .
Tb1 N3 C10 120.8(3) yes . . .
C6 N3 C10 117.0(4) yes . . .
N1 C1 N2 113.9(4) yes . . .
N1 C1 C2 123.2(5) yes . . .
N2 C1 C2 122.9(4) yes . . .
C1 C2 C3 117.6(5) yes . . .
C2 C3 C4 120.4(4) yes . . .
C3 C4 C5 118.8(5) yes . . .
N2 C5 C4 121.1(5) yes . . .
N2 C5 C6 116.8(4) yes . . .
C4 C5 C6 122.1(5) yes . . .
N3 C6 C5 115.7(4) yes . . .
N3 C6 C7 122.0(5) yes . . .
C5 C6 C7 122.3(4) yes . . .
C6 C7 C8 119.2(5) yes . . .
C7 C8 C9 118.7(5) yes . . .
C8 C9 C10 119.0(5) yes . . .
N3 C10 C9 124.0(4) yes . . .
N1 C11 C12 109.1(5) yes . . .
N1 C11 C13 109.5(4) yes . . .
N1 C11 C14 107.3(4) yes . . .
C12 C11 C13 113.8(4) yes . . .
C12 C11 C14 108.8(4) yes . . .
C13 C11 C14 108.1(5) yes . . .
O2 C15 C16 127.5(5) yes . . .
O2 C15 C18 114.4(4) yes . . .
C16 C15 C18 118.1(5) yes . . .
C15 C16 C17 121.4(5) yes . . .
O3 C17 C16 128.5(5) yes . . .
O3 C17 C19 113.1(4) yes . . .
C16 C17 C19 118.4(5) yes . . .
F1 C18 F2 109.6(5) yes . . .
F1 C18 F3 104.2(5) yes . . .
F1 C18 C15 112.1(5) yes . . .
F2 C18 F3 104.7(5) yes . . .
F2 C18 C15 115.5(5) yes . . .
F3 C18 C15 110.0(5) yes . . .
F7 C19 F8 107.6(5) yes . . .
F7 C19 F9 106.4(4) yes . . .
F7 C19 C17 110.9(4) yes . . .
F8 C19 F9 107.2(4) yes . . .
F8 C19 C17 110.2(4) yes . . .
F9 C19 C17 114.3(5) yes . . .
O4 C20 C21 126.7(5) yes . . .
O4 C20 C23 114.9(4) yes . . .
C21 C20 C23 118.4(5) yes . . .
C20 C21 C22 119.7(5) yes . . .
O5 C22 C21 129.6(5) yes . . .
O5 C22 C24 113.9(5) yes . . .
C21 C22 C24 116.5(5) yes . . .
F4 C23 F5 106.4(4) yes . . .
F4 C23 F6 106.3(5) yes . . .
F4 C23 C20 111.0(5) yes . . .
F5 C23 F6 108.1(5) yes . . .
F5 C23 C20 114.4(5) yes . . .
F6 C23 C20 110.2(4) yes . . .
F10 C24 F11 104.9(9) yes . . .
F10 C24 F12 114.6(7) yes . . .
F11 C24 F12 96.3(6) yes . . .
F12 C24 F19 86.9(9) yes . . .
F12 C24 F20 126.4(11) yes . . .
F12 C24 C22 113.7(5) yes . . .
F19 C24 F20 97.8(17) yes . . .
F19 C24 C22 105.1(9) yes . . .
F20 C24 C22 116.3(8) yes . . .
O6 C25 C26 128.6(5) yes . . .
O6 C25 C28 113.4(5) yes . . .
C26 C25 C28 118.0(6) yes . . .
C25 C26 C27 121.0(6) yes . . .
O7 C27 C26 127.5(6) yes . . .
O7 C27 C29 113.4(5) yes . . .
C26 C27 C29 119.1(6) yes . . .
F13 C28 F14 106.9(5) yes . . .
F13 C28 F15 103.3(6) yes . . .
F13 C28 C25 110.9(5) yes . . .
F14 C28 F15 111.7(6) yes . . .
F14 C28 C25 113.0(6) yes . . .
F15 C28 C25 110.5(5) yes . . .
F16 C29 F17 107.0(7) yes . . .
F16 C29 F18 106.4(6) yes . . .
F16 C29 C27 113.1(6) yes . . .
F17 C29 F18 108.6(7) yes . . .
F17 C29 C27 112.1(6) yes . . .
F18 C29 C27 109.4(7) yes . . .
C1 C2 H1 121.236 no . . .
C3 C2 H1 121.209 no . . .
C2 C3 H2 119.856 no . . .
C4 C3 H2 119.792 no . . .
C3 C4 H3 120.597 no . . .
C5 C4 H3 120.626 no . . .
C6 C7 H4 120.489 no . . .
C8 C7 H4 120.312 no . . .
C7 C8 H5 120.710 no . . .
C9 C8 H5 120.612 no . . .
C8 C9 H6 120.136 no . . .
C10 C9 H6 120.826 no . . .
N3 C10 H7 118.023 no . . .
C9 C10 H7 117.996 no . . .
C11 C12 H8 109.554 no . . .
C11 C12 H9 109.450 no . . .
C11 C12 H10 109.485 no . . .
H8 C12 H9 109.442 no . . .
H8 C12 H10 109.442 no . . .
H9 C12 H10 109.454 no . . .
C11 C13 H11 109.476 no . . .
C11 C13 H12 109.424 no . . .
C11 C13 H13 109.603 no . . .
H11 C13 H12 109.437 no . . .
H11 C13 H13 109.445 no . . .
H12 C13 H13 109.443 no . . .
C11 C14 H14 109.447 no . . .
C11 C14 H15 109.571 no . . .
C11 C14 H16 109.493 no . . .
H14 C14 H15 109.441 no . . .
H14 C14 H16 109.436 no . . .
H15 C14 H16 109.440 no . . .
C15 C16 H17 119.319 no . . .
C17 C16 H17 119.327 no . . .
C20 C21 H18 120.183 no . . .
C22 C21 H18 120.133 no . . .
C25 C26 H19 119.479 no . . .
C27 C26 H19 119.523 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Tb1 O2 C15 -137.9(3) no . . . .
O2 Tb1 O1 N1 -60.3(3) no . . . .
O1 Tb1 O3 C17 28.8(4) no . . . .
O3 Tb1 O1 N1 -101.8(3) no . . . .
O1 Tb1 O4 C20 -56.3(3) no . . . .
O4 Tb1 O1 N1 -133.9(3) no . . . .
O1 Tb1 O5 C22 58.7(3) no . . . .
O5 Tb1 O1 N1 152.7(3) no . . . .
O1 Tb1 O6 C25 -65.0(4) no . . . .
O6 Tb1 O1 N1 123.9(3) no . . . .
O1 Tb1 O7 C27 169.2(3) no . . . .
O7 Tb1 O1 N1 77.3(3) no . . . .
O1 Tb1 N2 C1 -3.6(2) no . . . .
O1 Tb1 N2 C5 171.8(3) no . . . .
N2 Tb1 O1 N1 11.0(3) no . . . .
O1 Tb1 N3 C6 14.7(4) no . . . .
O1 Tb1 N3 C10 178.2(2) no . . . .
N3 Tb1 O1 N1 10.3(4) no . . . .
O2 Tb1 O3 C17 -13.9(3) no . . . .
O3 Tb1 O2 C15 15.0(3) no . . . .
O2 Tb1 O4 C20 -137.4(3) no . . . .
O4 Tb1 O2 C15 -60.0(3) no . . . .
O2 Tb1 O5 C22 9.3(4) no . . . .
O5 Tb1 O2 C15 -89.7(3) no . . . .
O2 Tb1 O6 C25 121.7(3) no . . . .
O6 Tb1 O2 C15 37.7(4) no . . . .
O2 Tb1 O7 C27 -127.7(3) no . . . .
O7 Tb1 O2 C15 157.2(3) no . . . .
O2 Tb1 N2 C1 82.9(3) no . . . .
O2 Tb1 N2 C5 -101.7(3) no . . . .
N2 Tb1 O2 C15 157.0(3) no . . . .
O2 Tb1 N3 C6 82.6(3) no . . . .
O2 Tb1 N3 C10 -113.9(3) no . . . .
N3 Tb1 O2 C15 92.7(3) no . . . .
O3 Tb1 O4 C20 145.4(3) no . . . .
O4 Tb1 O3 C17 61.7(3) no . . . .
O3 Tb1 O5 C22 -78.1(3) no . . . .
O5 Tb1 O3 C17 118.9(3) no . . . .
O3 Tb1 O6 C25 144.3(3) no . . . .
O6 Tb1 O3 C17 -179.6(3) no . . . .
O3 Tb1 O7 C27 -11.7(4) no . . . .
O7 Tb1 O3 C17 -149.9(3) no . . . .
O3 Tb1 N2 C1 128.7(3) no . . . .
O3 Tb1 N2 C5 -55.9(3) no . . . .
N2 Tb1 O3 C17 -57.9(4) no . . . .
O3 Tb1 N3 C6 156.0(3) no . . . .
O3 Tb1 N3 C10 -40.5(3) no . . . .
N3 Tb1 O3 C17 -100.4(3) no . . . .
O4 Tb1 O5 C22 -20.5(3) no . . . .
O5 Tb1 O4 C20 21.0(3) no . . . .
O4 Tb1 O6 C25 -154.2(3) no . . . .
O6 Tb1 O4 C20 82.4(3) no . . . .
O4 Tb1 O7 C27 117.1(3) no . . . .
O7 Tb1 O4 C20 -2.1(4) no . . . .
O4 Tb1 N2 C1 38.9(3) no . . . .
O4 Tb1 N2 C5 -145.7(2) no . . . .
N2 Tb1 O4 C20 -94.6(3) no . . . .
O4 Tb1 N3 C6 127.8(3) no . . . .
O4 Tb1 N3 C10 -68.8(4) no . . . .
N3 Tb1 O4 C20 174.6(3) no . . . .
O5 Tb1 O6 C25 -94.0(3) no . . . .
O6 Tb1 O5 C22 -140.1(3) no . . . .
O5 Tb1 O7 C27 94.4(3) no . . . .
O7 Tb1 O5 C22 144.4(3) no . . . .
O5 Tb1 N2 C1 -47.9(3) no . . . .
O5 Tb1 N2 C5 127.5(3) no . . . .
N2 Tb1 O5 C22 98.9(3) no . . . .
O5 Tb1 N3 C6 -94.8(3) no . . . .
O5 Tb1 N3 C10 68.7(4) no . . . .
N3 Tb1 O5 C22 -174.4(2) no . . . .
O6 Tb1 O7 C27 18.4(3) no . . . .
O7 Tb1 O6 C25 -15.8(3) no . . . .
O6 Tb1 N2 C1 -137.7(3) no . . . .
O6 Tb1 N2 C5 37.7(3) no . . . .
N2 Tb1 O6 C25 22.9(4) no . . . .
O6 Tb1 N3 C6 -128.3(3) no . . . .
O6 Tb1 N3 C10 35.2(3) no . . . .
N3 Tb1 O6 C25 64.9(3) no . . . .
O7 Tb1 N2 C1 -96.9(3) no . . . .
O7 Tb1 N2 C5 78.5(3) no . . . .
N2 Tb1 O7 C27 -127.4(3) no . . . .
O7 Tb1 N3 C6 -54.4(3) no . . . .
O7 Tb1 N3 C10 109.1(3) no . . . .
N3 Tb1 O7 C27 -60.8(3) no . . . .
N2 Tb1 N3 C6 14.1(3) no . . . .
N2 Tb1 N3 C10 177.6(3) no . . . .
N3 Tb1 N2 C1 175.8(3) no . . . .
N3 Tb1 N2 C5 -8.8(3) no . . . .
F19 F10 F20 F11 -12(4) no . . . .
F19 F10 F20 C24 14(3) no . . . .
F20 F10 F19 C24 -12(3) no . . . .
F19 F10 C24 F11 -157.5(11) no . . . .
F19 F10 C24 F12 -53.2(13) no . . . .
F19 F10 C24 F20 -171.7(13) no . . . .
F19 F10 C24 C22 83.1(12) no . . . .
F20 F10 C24 F11 14.3(11) no . . . .
F20 F10 C24 F12 118.6(12) no . . . .
F20 F10 C24 F19 171.7(13) no . . . .
F20 F10 C24 C22 -105.2(12) no . . . .
C24 F10 F20 F11 -25.7(16) no . . . .
F20 F11 C24 F10 -15.4(9) no . . . .
F20 F11 C24 F12 -133.0(10) no . . . .
F20 F11 C24 F19 -39.9(12) no . . . .
F20 F11 C24 C22 109.6(10) no . . . .
C24 F11 F20 F10 23.7(14) no . . . .
F10 F19 C24 F11 36.9(17) no . . . .
F10 F19 C24 F12 133.2(11) no . . . .
F10 F19 C24 F20 6.9(11) no . . . .
F10 F19 C24 C22 -113.1(11) no . . . .
F10 F20 C24 F11 -162.0(12) no . . . .
F10 F20 C24 F12 -97.5(15) no . . . .
F10 F20 C24 F19 -5.6(9) no . . . .
F10 F20 C24 C22 105.6(9) no . . . .
F11 F20 C24 F10 162.0(11) no . . . .
F11 F20 C24 F12 64.6(12) no . . . .
F11 F20 C24 F19 156.5(6) no . . . .
F11 F20 C24 C22 -92.4(11) no . . . .
Tb1 O1 N1 C1 -16.6(5) no . . . .
Tb1 O1 N1 C11 163.52(19) no . . . .
Tb1 O2 C15 C16 -13.5(7) no . . . .
Tb1 O2 C15 C18 168.0(2) no . . . .
Tb1 O3 C17 C16 11.5(7) no . . . .
Tb1 O3 C17 C19 -169.67(19) no . . . .
Tb1 O4 C20 C21 -16.1(7) no . . . .
Tb1 O4 C20 C23 164.9(2) no . . . .
Tb1 O5 C22 C21 16.0(7) no . . . .
Tb1 O5 C22 C24 -164.67(19) no . . . .
Tb1 O6 C25 C26 10.7(8) no . . . .
Tb1 O6 C25 C28 -168.4(2) no . . . .
Tb1 O7 C27 C26 -15.5(8) no . . . .
Tb1 O7 C27 C29 163.2(3) no . . . .
O1 N1 C1 N2 11.2(6) no . . . .
O1 N1 C1 C2 -167.4(4) no . . . .
O1 N1 C11 C12 107.0(4) no . . . .
O1 N1 C11 C13 -127.8(4) no . . . .
O1 N1 C11 C14 -10.7(5) no . . . .
C1 N1 C11 C12 -72.8(5) no . . . .
C1 N1 C11 C13 52.4(6) no . . . .
C1 N1 C11 C14 169.5(4) no . . . .
C11 N1 C1 N2 -169.0(4) no . . . .
C11 N1 C1 C2 12.4(7) no . . . .
Tb1 N2 C1 N1 -2.3(5) no . . . .
Tb1 N2 C1 C2 176.3(3) no . . . .
Tb1 N2 C5 C4 -177.8(3) no . . . .
Tb1 N2 C5 C6 3.4(5) no . . . .
C1 N2 C5 C4 -2.4(7) no . . . .
C1 N2 C5 C6 178.8(4) no . . . .
C5 N2 C1 N1 -177.7(4) no . . . .
C5 N2 C1 C2 0.8(7) no . . . .
Tb1 N3 C6 C5 -18.2(5) no . . . .
Tb1 N3 C6 C7 161.7(3) no . . . .
Tb1 N3 C10 C9 -162.3(3) no . . . .
C6 N3 C10 C9 1.6(7) no . . . .
C10 N3 C6 C5 177.7(4) no . . . .
C10 N3 C6 C7 -2.4(7) no . . . .
N1 C1 C2 C3 178.2(4) no . . . .
N2 C1 C2 C3 -0.2(7) no . . . .
C1 C2 C3 C4 1.3(7) no . . . .
C2 C3 C4 C5 -2.8(7) no . . . .
C3 C4 C5 N2 3.4(7) no . . . .
C3 C4 C5 C6 -177.9(4) no . . . .
N2 C5 C6 N3 9.6(6) no . . . .
N2 C5 C6 C7 -170.3(4) no . . . .
C4 C5 C6 N3 -169.2(4) no . . . .
C4 C5 C6 C7 10.9(7) no . . . .
N3 C6 C7 C8 0.8(8) no . . . .
C5 C6 C7 C8 -179.3(4) no . . . .
C6 C7 C8 C9 1.7(8) no . . . .
C7 C8 C9 C10 -2.4(8) no . . . .
C8 C9 C10 N3 0.8(8) no . . . .
O2 C15 C16 C17 2.0(7) no . . . .
O2 C15 C18 F1 52.6(6) no . . . .
O2 C15 C18 F2 179.0(4) no . . . .
O2 C15 C18 F3 -62.8(5) no . . . .
C16 C15 C18 F1 -126.1(5) no . . . .
C16 C15 C18 F2 0.4(7) no . . . .
C16 C15 C18 F3 118.6(5) no . . . .
C18 C15 C16 C17 -179.5(4) no . . . .
C15 C16 C17 O3 -0.9(8) no . . . .
C15 C16 C17 C19 -179.7(4) no . . . .
O3 C17 C19 F7 -54.0(5) no . . . .
O3 C17 C19 F8 65.0(6) no . . . .
O3 C17 C19 F9 -174.2(4) no . . . .
C16 C17 C19 F7 125.0(5) no . . . .
C16 C17 C19 F8 -116.0(5) no . . . .
C16 C17 C19 F9 4.8(6) no . . . .
O4 C20 C21 C22 -2.1(7) no . . . .
O4 C20 C23 F4 51.7(5) no . . . .
O4 C20 C23 F5 172.2(4) no . . . .
O4 C20 C23 F6 -65.8(6) no . . . .
C21 C20 C23 F4 -127.4(4) no . . . .
C21 C20 C23 F5 -6.9(6) no . . . .
C21 C20 C23 F6 115.1(5) no . . . .
C23 C20 C21 C22 176.8(4) no . . . .
C20 C21 C22 O5 1.9(7) no . . . .
C20 C21 C22 C24 -177.4(4) no . . . .
O5 C22 C24 F10 -0.4(6) no . . . .
O5 C22 C24 F11 -118.1(5) no . . . .
O5 C22 C24 F12 136.3(5) no . . . .
O5 C22 C24 F19 42.9(6) no . . . .
O5 C22 C24 F20 -63.9(6) no . . . .
C21 C22 C24 F10 179.0(4) no . . . .
C21 C22 C24 F11 61.3(6) no . . . .
C21 C22 C24 F12 -44.4(6) no . . . .
C21 C22 C24 F19 -137.7(4) no . . . .
C21 C22 C24 F20 115.5(6) no . . . .
O6 C25 C26 C27 2.9(9) no . . . .
O6 C25 C28 F13 -170.4(4) no . . . .
O6 C25 C28 F14 -50.3(7) no . . . .
O6 C25 C28 F15 75.7(6) no . . . .
C26 C25 C28 F13 10.4(7) no . . . .
C26 C25 C28 F14 130.5(6) no . . . .
C26 C25 C28 F15 -103.5(6) no . . . .
C28 C25 C26 C27 -178.0(5) no . . . .
C25 C26 C27 O7 -0.6(9) no . . . .
C25 C26 C27 C29 -179.2(4) no . . . .
O7 C27 C29 F16 -179.4(5) no . . . .
O7 C27 C29 F17 59.6(7) no . . . .
O7 C27 C29 F18 -61.0(8) no . . . .
C26 C27 C29 F16 -0.6(8) no . . . .
C26 C27 C29 F17 -121.6(6) no . . . .
C26 C27 C29 F18 117.8(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O2 2.728(5) no . .
F1 C16 3.437(6) no . .
F2 O2 3.478(6) no . .
F2 C16 2.749(7) no . .
F3 F6 3.563(5) no . .
F3 O2 2.784(6) no . .
F3 C16 3.390(7) no . .
F4 O4 2.729(5) no . .
F4 C21 3.469(6) no . .
F5 O4 3.487(5) no . .
F5 C21 2.741(7) no . .
F6 O4 2.821(6) no . .
F6 C21 3.377(6) no . .
F7 O3 2.727(5) no . .
F7 C16 3.450(7) no . .
F8 O3 2.800(4) no . .
F8 C16 3.380(5) no . .
F9 O3 3.487(5) no . .
F9 C16 2.740(6) no . .
F10 O5 2.602(12) no . .
F10 C21 3.588(14) no . .
F11 O5 3.294(9) no . .
F11 C21 2.927(8) no . .
F12 O5 3.353(5) no . .
F12 C21 2.832(6) no . .
F13 O6 3.493(8) no . .
F13 C26 2.689(8) no . .
F14 O6 2.725(5) no . .
F14 C26 3.464(7) no . .
F15 O6 2.883(6) no . .
F15 C10 3.442(6) no . .
F15 C26 3.265(8) no . .
F16 O7 3.478(6) no . .
F16 C26 2.725(7) no . .
F17 O7 2.776(6) no . .
F17 C26 3.430(8) no . .
F18 O7 2.748(6) no . .
F18 C5 3.367(7) no . .
F18 C6 3.573(8) no . .
F18 C26 3.383(7) no . .
F19 O5 2.644(17) no . .
F19 C21 3.60(2) no . .
F20 O5 2.828(16) no . .
F20 C21 3.32(3) no . .
O1 C2 3.596(5) no . .
O1 C12 3.315(6) no . .
O1 C13 3.480(6) no . .
O1 C14 2.553(7) no . .
O1 C20 3.290(5) no . .
O1 C21 3.476(5) no . .
O1 C22 3.233(5) no . .
O2 N1 3.283(5) no . .
O2 C1 3.294(6) no . .
O2 C5 3.560(6) no . .
O2 C17 2.883(6) no . .
O3 C10 3.111(6) no . .
O3 C15 2.902(6) no . .
O4 C15 3.174(5) no . .
O4 C16 3.389(6) no . .
O4 C17 3.156(6) no . .
O4 C22 2.840(6) no . .
O5 C20 2.880(7) no . .
O5 C25 3.552(7) no . .
O6 C10 3.057(6) no . .
O6 C27 2.894(7) no . .
O7 C1 3.390(6) no . .
O7 C5 3.170(5) no . .
O7 C6 3.296(6) no . .
O7 C25 2.866(6) no . .
N1 C5 3.560(7) no . .
N2 C3 2.764(6) no . .
N3 C8 2.787(7) no . .
N3 C25 3.452(6) no . .
N3 C27 3.466(7) no . .
C1 C4 2.721(7) no . .
C1 C12 3.259(7) no . .
C1 C13 3.109(8) no . .
C2 C5 2.753(7) no . .
C2 C11 3.113(7) no . .
C2 C12 3.343(7) no . .
C2 C13 3.209(8) no . .
C4 C7 2.970(8) no . .
C6 C9 2.726(8) no . .
C7 C10 2.709(7) no . .
C10 C25 3.309(7) no . .
F1 F5 3.530(6) no . 4_555
F1 F11 2.934(14) no . 4_555
F1 F12 3.297(6) no . 4_555
F1 C21 3.397(6) no . 4_555
F2 F4 2.962(5) no . 3_566
F2 F8 2.958(6) no . 3_566
F2 F9 3.425(6) no . 3_566
F2 F16 3.475(6) no . 4_455
F3 F8 3.502(6) no . 3_566
F3 F9 3.056(6) no . 3_566
F3 F13 3.150(8) no . 4_455
F3 F16 3.400(6) no . 4_455
F4 F2 2.962(5) no . 3_566
F4 C13 3.535(5) no . 4_454
F5 F1 3.530(6) no . 4_454
F5 C13 3.571(6) no . 4_454
F6 F9 2.973(5) no . 3_566
F6 F13 2.817(6) no . 4_455
F7 F10 2.693(13) no . 2_555
F7 F19 3.16(3) no . 2_555
F7 F20 3.26(3) no . 2_555
F7 C7 3.479(6) no . 3_666
F7 C8 3.371(6) no . 3_666
F8 F2 2.958(6) no . 3_566
F8 F3 3.502(6) no . 3_566
F8 F16 2.870(5) no . 2_555
F8 F17 3.060(6) no . 2_555
F8 C2 3.560(6) no . 4_454
F8 C3 3.325(6) no . 4_454
F8 C29 3.337(8) no . 2_555
F9 F2 3.425(6) no . 3_566
F9 F3 3.056(6) no . 3_566
F9 F6 2.973(5) no . 3_566
F9 F13 3.304(6) no . 2_555
F9 C8 3.498(6) no . 3_666
F10 F7 2.693(13) no . 2_545
F10 F15 3.286(12) no . 2_545
F11 F1 2.934(14) no . 4_454
F11 O2 3.491(11) no . 4_454
F11 N3 3.542(7) no . 4_454
F11 C4 3.411(9) no . 4_454
F11 C5 3.129(8) no . 4_454
F11 C6 3.157(9) no . 4_454
F12 F1 3.297(6) no . 4_454
F12 F15 2.945(6) no . 2_545
F12 C13 3.498(7) no . 3_556
F13 F3 3.150(8) no . 4_554
F13 F6 2.817(6) no . 4_554
F13 F9 3.304(6) no . 2_545
F13 C14 3.373(8) no . 4_554
F14 C4 3.311(7) no . 4_454
F14 C7 3.450(7) no . 4_454
F15 F10 3.286(12) no . 2_555
F15 F12 2.945(6) no . 2_555
F15 F19 2.626(17) no . 2_555
F15 C14 3.597(8) no . 4_554
F15 C24 3.599(7) no . 2_555
F16 F2 3.475(6) no . 4_554
F16 F3 3.400(6) no . 4_554
F16 F8 2.870(5) no . 2_545
F16 C12 3.327(7) no . 3_656
F17 F8 3.060(6) no . 2_545
F17 F18 3.466(7) no . 3_656
F17 C2 3.471(8) no . 3_656
F17 C3 3.414(7) no . 3_656
F18 F17 3.466(7) no . 3_656
F19 F7 3.16(3) no . 2_545
F19 F15 2.626(17) no . 2_545
F20 F7 3.26(3) no . 2_545
F20 C4 3.411(14) no . 4_454
F20 C5 3.350(15) no . 4_454
F20 C6 3.116(15) no . 4_454
F20 C7 3.14(2) no . 4_454
F20 C9 3.530(15) no . 2_545
O2 F11 3.491(11) no . 4_555
O4 C3 3.545(6) no . 4_454
O5 C4 3.405(5) no . 4_454
O6 C4 3.569(5) no . 4_454
N3 F11 3.542(7) no . 4_555
C2 F8 3.560(6) no . 4_555
C2 F17 3.471(8) no . 3_656
C3 F8 3.325(6) no . 4_555
C3 F17 3.414(7) no . 3_656
C3 O4 3.545(6) no . 4_555
C3 C20 3.560(7) no . 4_555
C4 F11 3.411(9) no . 4_555
C4 F14 3.311(7) no . 4_555
C4 F20 3.411(14) no . 4_555
C4 O5 3.405(5) no . 4_555
C4 O6 3.569(5) no . 4_555
C4 C22 3.427(7) no . 4_555
C5 F11 3.129(8) no . 4_555
C5 F20 3.350(15) no . 4_555
C6 F11 3.157(9) no . 4_555
C6 F20 3.116(15) no . 4_555
C7 F7 3.479(6) no . 3_666
C7 F14 3.450(7) no . 4_555
C7 F20 3.14(2) no . 4_555
C8 F7 3.371(6) no . 3_666
C8 F9 3.498(6) no . 3_666
C9 F20 3.530(15) no . 2_555
C12 F16 3.327(7) no . 3_656
C13 F4 3.535(5) no . 4_555
C13 F5 3.571(6) no . 4_555
C13 F12 3.498(7) no . 3_556
C14 F13 3.373(8) no . 4_455
C14 F15 3.597(8) no . 4_455
C20 C3 3.560(7) no . 4_454
C21 F1 3.397(6) no . 4_454
C22 C4 3.427(7) no . 4_454
C24 F15 3.599(7) no . 2_545
C29 F8 3.337(8) no . 2_545
Tb1 H7 3.3955 no . .
F2 H17 2.3996 no . .
F3 H11 3.0644 no . .
F3 H17 3.5487 no . .
F5 H18 2.4091 no . .
F6 H16 2.9296 no . .
F6 H18 3.5209 no . .
F7 H7 3.1933 no . .
F8 H17 3.5253 no . .
F9 H17 2.3822 no . .
F11 H18 2.7855 no . .
F12 H18 2.5860 no . .
F13 H19 2.3220 no . .
F15 H6 3.4559 no . .
F15 H7 2.9931 no . .
F15 H19 3.3446 no . .
F16 H19 2.3713 no . .
F17 H19 3.5960 no . .
F18 H19 3.5547 no . .
F20 H18 3.4438 no . .
O1 H10 3.1820 no . .
O1 H11 3.4504 no . .
O1 H14 2.3845 no . .
O1 H15 3.5082 no . .
O1 H16 2.5219 no . .
O2 H17 3.1672 no . .
O3 H7 2.5474 no . .
O3 H17 3.1741 no . .
O4 H16 3.5595 no . .
O4 H18 3.1772 no . .
O5 H18 3.1741 no . .
O6 H7 2.7110 no . .
O6 H19 3.1802 no . .
O7 H19 3.1622 no . .
N1 H1 2.6901 no . .
N1 H8 2.6536 no . .
N1 H9 3.3021 no . .
N1 H10 2.6528 no . .
N1 H11 2.6644 no . .
N1 H12 3.3095 no . .
N1 H13 2.6654 no . .
N1 H14 2.6153 no . .
N1 H15 3.2799 no . .
N1 H16 2.6161 no . .
N2 H1 3.2374 no . .
N2 H3 3.2263 no . .
N3 H4 3.2400 no . .
N3 H6 3.2210 no . .
C1 H2 3.2205 no . .
C1 H8 3.0016 no . .
C1 H10 3.5188 no . .
C1 H11 3.2919 no . .
C1 H13 2.8354 no . .
C2 H3 3.2310 no . .
C2 H8 2.7283 no . .
C2 H13 2.5588 no . .
C4 H1 3.2361 no . .
C4 H4 2.6783 no . .
C5 H2 3.2412 no . .
C5 H4 2.6808 no . .
C6 H3 2.7013 no . .
C6 H5 3.2378 no . .
C6 H7 3.1462 no . .
C7 H3 2.6925 no . .
C7 H6 3.2248 no . .
C8 H7 3.1965 no . .
C9 H4 3.2238 no . .
C10 H5 3.2111 no . .
C11 H1 2.8391 no . .
C12 H1 2.8393 no . .
C12 H11 3.3734 no . .
C12 H12 2.7377 no . .
C12 H13 2.7738 no . .
C12 H14 2.6409 no . .
C12 H15 2.6735 no . .
C12 H16 3.3136 no . .
C13 H1 2.7895 no . .
C13 H8 2.7740 no . .
C13 H9 2.7357 no . .
C13 H10 3.3741 no . .
C13 H14 3.3080 no . .
C13 H15 2.6615 no . .
C13 H16 2.6309 no . .
C14 H8 3.3133 no . .
C14 H9 2.6813 no . .
C14 H10 2.6334 no . .
C14 H11 2.6210 no . .
C14 H12 2.6719 no . .
C14 H13 3.3076 no . .
C17 H7 3.2991 no . .
C18 H17 2.6295 no . .
C19 H17 2.6257 no . .
C20 H16 3.3499 no . .
C21 H14 3.3752 no . .
C22 H14 3.5951 no . .
C23 H18 2.6505 no . .
C24 H18 2.6019 no . .
C25 H7 3.1319 no . .
C28 H7 3.5905 no . .
C28 H19 2.6287 no . .
C29 H19 2.6404 no . .
H1 H2 2.3177 no . .
H1 H8 2.1275 no . .
H1 H9 3.4522 no . .
H1 H10 3.4610 no . .
H1 H11 3.3935 no . .
H1 H12 3.4141 no . .
H1 H13 2.0594 no . .
H2 H3 2.3184 no . .
H3 H4 2.1524 no . .
H4 H5 2.3356 no . .
H5 H6 2.3168 no . .
H6 H7 2.2829 no . .
H8 H12 3.0416 no . .
H8 H13 2.6446 no . .
H8 H14 3.5100 no . .
H8 H15 3.5581 no . .
H9 H11 3.5955 no . .
H9 H12 2.5647 no . .
H9 H13 3.0376 no . .
H9 H14 2.9415 no . .
H9 H15 2.5184 no . .
H9 H16 3.5601 no . .
H10 H12 3.5968 no . .
H10 H14 2.4321 no . .
H10 H15 2.9172 no . .
H10 H16 3.5091 no . .
H11 H14 3.4991 no . .
H11 H15 2.9009 no . .
H11 H16 2.4165 no . .
H12 H14 3.5517 no . .
H12 H15 2.5038 no . .
H12 H16 2.9322 no . .
H13 H15 3.5486 no . .
H13 H16 3.5008 no . .
H14 H18 3.5528 no . .
F1 H8 3.3727 no . 2_556
F1 H9 2.9830 no . 2_556
F1 H18 2.5591 no . 4_555
F2 H1 3.1528 no . 2_556
F2 H8 3.2611 no . 2_556
F2 H13 3.3711 no . 2_556
F3 H19 2.8751 no . 4_455
F4 H1 3.1416 no . 4_454
F4 H5 3.4011 no . 1_455
F4 H13 2.6950 no . 4_454
F4 H17 2.8605 no . 3_566
F5 H11 3.3044 no . 4_454
F5 H13 3.0524 no . 4_454
F6 H5 3.4027 no . 1_455
F7 H4 3.1985 no . 3_666
F7 H5 3.0264 no . 3_666
F8 H1 3.1351 no . 4_454
F8 H2 2.6373 no . 4_454
F8 H19 3.3036 no . 2_555
F9 H4 3.5253 no . 3_666
F9 H5 2.7163 no . 3_666
F9 H19 3.2646 no . 2_555
F10 H6 3.0904 no . 2_545
F10 H7 2.9677 no . 2_545
F11 H3 3.5033 no . 4_454
F11 H6 2.7449 no . 2_545
F12 H6 2.9029 no . 2_545
F12 H9 2.7625 no . 3_556
F12 H12 2.6246 no . 3_556
F12 H15 2.8830 no . 3_556
F13 H11 3.0107 no . 4_554
F13 H12 3.5628 no . 4_554
F13 H15 3.2402 no . 4_554
F13 H16 2.6839 no . 4_554
F14 H3 2.6252 no . 4_454
F14 H4 2.5958 no . 4_454
F15 H11 3.4832 no . 4_554
F15 H12 3.0525 no . 4_554
F15 H15 2.9458 no . 4_554
F15 H16 3.4333 no . 4_554
F16 H1 3.2225 no . 3_656
F16 H8 2.5212 no . 3_656
F16 H10 3.4239 no . 3_656
F17 H1 3.5061 no . 3_656
F17 H2 3.3857 no . 3_656
F19 H6 3.5022 no . 2_545
F19 H7 3.2403 no . 2_545
F20 H3 3.1968 no . 4_454
F20 H4 3.2280 no . 4_454
F20 H6 2.8133 no . 2_545
F20 H7 3.3420 no . 2_545
O3 H2 2.8468 no . 4_454
O4 H2 3.0298 no . 4_454
O5 H2 3.5885 no . 4_454
O5 H3 2.9433 no . 4_454
O6 H2 3.3206 no . 4_454
O6 H3 2.8097 no . 4_454
C12 H18 3.5809 no . 3_556
C14 H14 3.3827 no . 3_556
C16 H5 3.1682 no . 3_666
C17 H2 3.4040 no . 4_454
C17 H5 3.2925 no . 3_666
C19 H2 3.4781 no . 4_454
C19 H5 3.1306 no . 3_666
C20 H2 3.3494 no . 4_454
C21 H9 3.3990 no . 3_556
C22 H3 3.2546 no . 4_454
C23 H13 3.3759 no . 4_454
C24 H6 3.1873 no . 2_545
C25 H3 3.3226 no . 4_454
C28 H3 3.4515 no . 4_454
C28 H4 3.4756 no . 4_454
C29 H8 3.5113 no . 3_656
H1 F2 3.1528 no . 2_546
H1 F4 3.1416 no . 4_555
H1 F8 3.1351 no . 4_555
H1 F16 3.2225 no . 3_656
H1 F17 3.5061 no . 3_656
H2 F8 2.6373 no . 4_555
H2 F17 3.3857 no . 3_656
H2 O3 2.8468 no . 4_555
H2 O4 3.0298 no . 4_555
H2 O5 3.5885 no . 4_555
H2 O6 3.3206 no . 4_555
H2 C17 3.4040 no . 4_555
H2 C19 3.4781 no . 4_555
H2 C20 3.3494 no . 4_555
H3 F11 3.5033 no . 4_555
H3 F14 2.6252 no . 4_555
H3 F20 3.1968 no . 4_555
H3 O5 2.9433 no . 4_555
H3 O6 2.8097 no . 4_555
H3 C22 3.2546 no . 4_555
H3 C25 3.3226 no . 4_555
H3 C28 3.4515 no . 4_555
H4 F7 3.1985 no . 3_666
H4 F9 3.5253 no . 3_666
H4 F14 2.5958 no . 4_555
H4 F20 3.2280 no . 4_555
H4 C28 3.4756 no . 4_555
H5 F4 3.4011 no . 1_655
H5 F6 3.4027 no . 1_655
H5 F7 3.0264 no . 3_666
H5 F9 2.7163 no . 3_666
H5 C16 3.1682 no . 3_666
H5 C17 3.2925 no . 3_666
H5 C19 3.1306 no . 3_666
H5 H17 2.8950 no . 3_666
H6 F10 3.0904 no . 2_555
H6 F11 2.7449 no . 2_555
H6 F12 2.9029 no . 2_555
H6 F19 3.5022 no . 2_555
H6 F20 2.8133 no . 2_555
H6 C24 3.1873 no . 2_555
H6 H12 3.3022 no . 4_554
H7 F10 2.9677 no . 2_555
H7 F19 3.2403 no . 2_555
H7 F20 3.3420 no . 2_555
H8 F1 3.3727 no . 2_546
H8 F2 3.2611 no . 2_546
H8 F16 2.5212 no . 3_656
H8 C29 3.5113 no . 3_656
H9 F1 2.9830 no . 2_546
H9 F12 2.7625 no . 3_556
H9 C21 3.3990 no . 3_556
H9 H14 3.4195 no . 3_556
H9 H18 2.6797 no . 3_556
H10 F16 3.4239 no . 3_656
H10 H14 3.4732 no . 3_556
H10 H15 3.3494 no . 3_556
H11 F5 3.3044 no . 4_555
H11 F13 3.0107 no . 4_455
H11 F15 3.4832 no . 4_455
H12 F12 2.6246 no . 3_556
H12 F13 3.5628 no . 4_455
H12 F15 3.0525 no . 4_455
H12 H6 3.3022 no . 4_455
H13 F2 3.3711 no . 2_546
H13 F4 2.6950 no . 4_555
H13 F5 3.0524 no . 4_555
H13 C23 3.3759 no . 4_555
H14 C14 3.3827 no . 3_556
H14 H9 3.4195 no . 3_556
H14 H10 3.4732 no . 3_556
H14 H14 3.0050 no . 3_556
H14 H15 2.8852 no . 3_556
H15 F12 2.8830 no . 3_556
H15 F13 3.2402 no . 4_455
H15 F15 2.9458 no . 4_455
H15 H10 3.3494 no . 3_556
H15 H14 2.8852 no . 3_556
H15 H15 3.5400 no . 3_556
H16 F13 2.6839 no . 4_455
H16 F15 3.4333 no . 4_455
H17 F4 2.8605 no . 3_566
H17 H5 2.8950 no . 3_666
H17 H17 3.5671 no . 3_566
H18 F1 2.5591 no . 4_454
H18 C12 3.5809 no . 3_556
H18 H9 2.6797 no . 3_556
H19 F3 2.8751 no . 4_554
H19 F8 3.3036 no . 2_545
H19 F9 3.2646 no . 2_545

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        Tb-6bpyNO
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane-heptane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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___[Y(hfac)3(6bpyNO)]
_database_code_depnum_ccdc_archive 'CCDC 1404995'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C29 H19 F18 N3 O7 Y'
_chemical_formula_moiety         'C29 H19 F18 N3 O7 Y'
_chemical_formula_weight         952.36
_chemical_melting_point          443

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.392(2)
_cell_length_b                   17.074(3)
_cell_length_c                   16.648(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.114(7)
_cell_angle_gamma                90.0000
_cell_volume                     3675.0(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35994
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.66
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.076
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1884.00
_exptl_absorpt_coefficient_mu    1.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.877

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.412
_diffrn_reflns_number            63389
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             8401
_reflns_number_gt                5653
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.0855
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8401
_refine_ls_number_parameters     563
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0020Fo² + 1.3000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.320
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       130(38)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Y Y -2.796 3.567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.24685(3) 0.26698(2) 0.42343(2) 0.01462(12) Uani 1.0 4 d . . .
F1 F 0.2540(3) 0.3864(4) 0.70286(19) 0.1012(17) Uani 1.0 4 d . . .
F2 F 0.1341(4) 0.46969(19) 0.6609(2) 0.0691(13) Uani 1.0 4 d . . .
F3 F 0.1012(4) 0.3496(3) 0.6553(3) 0.0700(14) Uani 1.0 4 d . . .
F4 F -0.1202(3) 0.36223(16) 0.38235(18) 0.0399(9) Uani 1.0 4 d . . .
F5 F -0.1966(3) 0.25162(19) 0.3651(3) 0.0524(11) Uani 1.0 4 d . . .
F6 F -0.0961(3) 0.2823(2) 0.48421(18) 0.0491(11) Uani 1.0 4 d . . .
F7 F 0.2257(3) 0.54921(18) 0.3387(2) 0.0519(11) Uani 1.0 4 d . . .
F8 F 0.0693(3) 0.50960(17) 0.30239(18) 0.0450(9) Uani 1.0 4 d . . .
F9 F 0.1197(3) 0.58860(15) 0.40504(16) 0.0381(9) Uani 1.0 4 d . . .
F10 F 0.1079(7) 0.0587(7) 0.2231(9) 0.062(4) Uani 0.58(3) 4 d . . .
F11 F -0.0436(10) 0.1033(4) 0.1742(4) 0.047(3) Uani 0.58(3) 4 d . . .
F12 F -0.0195(3) 0.02972(17) 0.2727(2) 0.0542(11) Uani 1.0 4 d . . .
F13 F 0.4263(5) 0.2751(3) 0.1463(3) 0.0958(19) Uani 1.0 4 d . . .
F14 F 0.2762(3) 0.3206(4) 0.1333(3) 0.0989(16) Uani 1.0 4 d . . .
F15 F 0.4080(4) 0.3784(2) 0.2067(2) 0.0714(13) Uani 1.0 4 d . . .
F16 F 0.5646(3) 0.0856(3) 0.3388(3) 0.0768(14) Uani 1.0 4 d . . .
F17 F 0.4519(4) 0.0243(3) 0.3844(3) 0.0807(16) Uani 1.0 4 d . . .
F18 F 0.5559(4) 0.1068(3) 0.4633(3) 0.1042(16) Uani 1.0 4 d . . .
F19 F 0.1309(9) 0.0306(7) 0.2806(14) 0.072(5) Uani 0.42(3) 4 d . . .
F20 F 0.0370(19) 0.0923(6) 0.1777(7) 0.066(6) Uani 0.42(3) 4 d . . .
O1 O 0.1897(3) 0.16624(17) 0.49509(17) 0.0213(9) Uani 1.0 4 d . . .
O2 O 0.2252(3) 0.32989(17) 0.54535(17) 0.0203(8) Uani 1.0 4 d . . .
O3 O 0.2102(3) 0.39893(16) 0.38955(17) 0.0205(9) Uani 1.0 4 d . . .
O4 O 0.0675(3) 0.29039(17) 0.40663(17) 0.0204(8) Uani 1.0 4 d . . .
O5 O 0.1481(3) 0.17942(16) 0.32225(17) 0.0195(8) Uani 1.0 4 d . . .
O6 O 0.2878(3) 0.29107(17) 0.29617(17) 0.0209(9) Uani 1.0 4 d . . .
O7 O 0.3603(3) 0.16671(18) 0.40383(18) 0.0283(9) Uani 1.0 4 d . . .
N1 N 0.2362(3) 0.1408(2) 0.5687(2) 0.0171(10) Uani 1.0 4 d . . .
N2 N 0.3722(3) 0.21747(19) 0.5556(2) 0.0160(10) Uani 1.0 4 d . . .
N3 N 0.4224(3) 0.3333(2) 0.4652(2) 0.0187(10) Uani 1.0 4 d . . .
C1 C 0.3408(4) 0.1628(3) 0.6007(3) 0.0170(12) Uani 1.0 4 d . . .
C2 C 0.4056(4) 0.1289(3) 0.6708(3) 0.0201(12) Uani 1.0 4 d . . .
C3 C 0.5068(4) 0.1544(3) 0.6948(3) 0.0212(12) Uani 1.0 4 d . . .
C4 C 0.5409(4) 0.2114(3) 0.6490(3) 0.0213(12) Uani 1.0 4 d . . .
C5 C 0.4709(4) 0.2410(3) 0.5786(3) 0.0180(12) Uani 1.0 4 d . . .
C6 C 0.5012(4) 0.3012(3) 0.5239(3) 0.0192(12) Uani 1.0 4 d . . .
C7 C 0.6025(4) 0.3218(3) 0.5321(3) 0.0315(14) Uani 1.0 4 d . . .
C8 C 0.6255(4) 0.3785(4) 0.4808(3) 0.0365(15) Uani 1.0 4 d . . .
C9 C 0.5450(4) 0.4145(3) 0.4232(3) 0.0330(15) Uani 1.0 4 d . . .
C10 C 0.4459(4) 0.3899(3) 0.4174(3) 0.0234(13) Uani 1.0 4 d . . .
C11 C 0.1714(4) 0.0907(3) 0.6115(3) 0.0204(12) Uani 1.0 4 d . . .
C12 C 0.2076(4) 0.0056(3) 0.6113(3) 0.0276(14) Uani 1.0 4 d . . .
C13 C 0.1786(4) 0.1238(3) 0.6981(3) 0.0276(14) Uani 1.0 4 d . . .
C14 C 0.0592(4) 0.0969(3) 0.5588(3) 0.0265(14) Uani 1.0 4 d . . .
C15 C 0.1884(4) 0.3941(3) 0.5582(3) 0.0194(12) Uani 1.0 4 d . . .
C16 C 0.1618(4) 0.4577(3) 0.5035(3) 0.0220(13) Uani 1.0 4 d . . .
C17 C 0.1752(4) 0.4546(3) 0.4238(3) 0.0204(12) Uani 1.0 4 d . . .
C18 C 0.1708(4) 0.4017(3) 0.6451(3) 0.0312(15) Uani 1.0 4 d . . .
C19 C 0.1474(4) 0.5263(3) 0.3677(3) 0.0278(14) Uani 1.0 4 d . . .
C20 C -0.0135(4) 0.2524(3) 0.3793(3) 0.0206(12) Uani 1.0 4 d . . .
C21 C -0.0265(4) 0.1846(3) 0.3310(3) 0.0219(12) Uani 1.0 4 d . . .
C22 C 0.0571(4) 0.1545(3) 0.3057(3) 0.0226(13) Uani 1.0 4 d . . .
C23 C -0.1072(4) 0.2863(3) 0.4024(3) 0.0268(14) Uani 1.0 4 d . . .
C24 C 0.0374(5) 0.0821(3) 0.2499(4) 0.0388(17) Uani 1.0 4 d . . .
C25 C 0.3560(4) 0.2653(3) 0.2637(3) 0.0262(13) Uani 1.0 4 d . . .
C26 C 0.4239(4) 0.2042(4) 0.2895(3) 0.0326(15) Uani 1.0 4 d . . .
C27 C 0.4211(4) 0.1589(3) 0.3579(3) 0.0331(15) Uani 1.0 4 d . . .
C28 C 0.3633(5) 0.3111(4) 0.1867(3) 0.0388(17) Uani 1.0 4 d . . .
C29 C 0.4990(6) 0.0926(5) 0.3864(4) 0.062(3) Uani 1.0 4 d . . .
H1 H 0.3817 0.0903 0.7005 0.0238 Uiso 1.0 4 calc R . .
H2 H 0.5521 0.1334 0.7420 0.0244 Uiso 1.0 4 calc R . .
H3 H 0.6088 0.2293 0.6648 0.0249 Uiso 1.0 4 calc R . .
H4 H 0.6553 0.2975 0.5719 0.0361 Uiso 1.0 4 calc R . .
H5 H 0.6938 0.3924 0.4847 0.0423 Uiso 1.0 4 calc R . .
H6 H 0.5579 0.4545 0.3893 0.0384 Uiso 1.0 4 calc R . .
H7 H 0.3921 0.4137 0.3782 0.0271 Uiso 1.0 4 calc R . .
H8 H 0.2793 0.0020 0.6407 0.0334 Uiso 1.0 4 calc R . .
H9 H 0.1675 -0.0271 0.6381 0.0334 Uiso 1.0 4 calc R . .
H10 H 0.1986 -0.0117 0.5550 0.0335 Uiso 1.0 4 calc R . .
H11 H 0.1531 0.1766 0.6932 0.0342 Uiso 1.0 4 calc R . .
H12 H 0.1378 0.0923 0.7253 0.0342 Uiso 1.0 4 calc R . .
H13 H 0.2494 0.1234 0.7303 0.0342 Uiso 1.0 4 calc R . .
H14 H 0.0545 0.0781 0.5036 0.0325 Uiso 1.0 4 calc R . .
H15 H 0.0153 0.0660 0.5836 0.0325 Uiso 1.0 4 calc R . .
H16 H 0.0374 0.1507 0.5561 0.0325 Uiso 1.0 4 calc R . .
H17 H 0.1347 0.5028 0.5210 0.0266 Uiso 1.0 4 calc R . .
H18 H -0.0904 0.1596 0.3159 0.0262 Uiso 1.0 4 calc R . .
H19 H 0.4728 0.1930 0.2604 0.0400 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
A disorder model was applied for the C(24)F(10)F(11)F(12) group, and 
the parameter optimization was successful. However, the residual thermal 
displacement factors for F10 still remained large along the motion track. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Y1 O1 2.333(3) yes . .
Y1 O2 2.380(3) yes . .
Y1 O3 2.343(3) yes . .
Y1 O4 2.378(3) yes . .
Y1 O5 2.379(3) yes . .
Y1 O6 2.359(4) yes . .
Y1 O7 2.368(4) yes . .
Y1 N2 2.539(3) yes . .
Y1 N3 2.539(4) yes . .
F1 C18 1.294(6) yes . .
F2 C18 1.313(7) yes . .
F3 C18 1.332(7) yes . .
F4 C23 1.339(6) yes . .
F5 C23 1.336(6) yes . .
F6 C23 1.332(6) yes . .
F7 C19 1.321(7) yes . .
F8 C19 1.329(5) yes . .
F9 C19 1.332(6) yes . .
F10 C24 1.213(14) yes . .
F11 C24 1.477(10) yes . .
F12 C24 1.294(7) yes . .
F13 C28 1.355(9) yes . .
F14 C28 1.280(6) yes . .
F15 C28 1.297(7) yes . .
F16 C29 1.332(9) yes . .
F17 C29 1.324(10) yes . .
F18 C29 1.330(7) yes . .
F19 C24 1.507(13) yes . .
F20 C24 1.213(14) yes . .
O1 N1 1.296(4) yes . .
O2 C15 1.243(6) yes . .
O3 C17 1.260(6) yes . .
O4 C20 1.243(6) yes . .
O5 C22 1.252(6) yes . .
O6 C25 1.257(7) yes . .
O7 C27 1.260(7) yes . .
N1 C1 1.414(6) yes . .
N1 C11 1.522(6) yes . .
N2 C1 1.332(6) yes . .
N2 C5 1.339(6) yes . .
N3 C6 1.353(5) yes . .
N3 C10 1.340(6) yes . .
C1 C2 1.387(6) yes . .
C2 C3 1.380(6) yes . .
C3 C4 1.386(7) yes . .
C4 C5 1.392(6) yes . .
C5 C6 1.497(7) yes . .
C6 C7 1.373(7) yes . .
C7 C8 1.379(8) yes . .
C8 C9 1.385(7) yes . .
C9 C10 1.372(7) yes . .
C11 C12 1.532(7) yes . .
C11 C13 1.529(7) yes . .
C11 C14 1.533(6) yes . .
C15 C16 1.402(6) yes . .
C15 C18 1.531(7) yes . .
C16 C17 1.385(7) yes . .
C17 C19 1.527(7) yes . .
C20 C21 1.395(6) yes . .
C20 C23 1.519(8) yes . .
C21 C22 1.392(8) yes . .
C22 C24 1.528(7) yes . .
C25 C26 1.377(7) yes . .
C25 C28 1.527(8) yes . .
C26 C27 1.386(8) yes . .
C27 C29 1.528(9) yes . .
C2 H1 0.930 no . .
C3 H2 0.930 no . .
C4 H3 0.930 no . .
C7 H4 0.930 no . .
C8 H5 0.930 no . .
C9 H6 0.930 no . .
C10 H7 0.930 no . .
C12 H8 0.960 no . .
C12 H9 0.960 no . .
C12 H10 0.960 no . .
C13 H11 0.960 no . .
C13 H12 0.960 no . .
C13 H13 0.960 no . .
C14 H14 0.960 no . .
C14 H15 0.960 no . .
C14 H16 0.960 no . .
C16 H17 0.930 no . .
C21 H18 0.930 no . .
C26 H19 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Y1 O2 76.55(11) yes . . .
O1 Y1 O3 139.11(12) yes . . .
O1 Y1 O4 74.22(10) yes . . .
O1 Y1 O5 72.71(10) yes . . .
O1 Y1 O6 140.52(10) yes . . .
O1 Y1 O7 81.11(12) yes . . .
O1 Y1 N2 62.77(11) yes . . .
O1 Y1 N3 126.37(10) yes . . .
O2 Y1 O3 72.96(10) yes . . .
O2 Y1 O4 71.37(10) yes . . .
O2 Y1 O5 135.93(11) yes . . .
O2 Y1 O6 142.73(11) yes . . .
O2 Y1 O7 132.01(10) yes . . .
O2 Y1 N2 67.13(11) yes . . .
O2 Y1 N3 82.84(11) yes . . .
O3 Y1 O4 70.64(11) yes . . .
O3 Y1 O5 113.02(9) yes . . .
O3 Y1 O6 72.49(11) yes . . .
O3 Y1 O7 139.78(12) yes . . .
O3 Y1 N2 125.33(10) yes . . .
O3 Y1 N3 75.97(11) yes . . .
O4 Y1 O5 70.39(11) yes . . .
O4 Y1 O6 109.21(10) yes . . .
O4 Y1 O7 140.37(11) yes . . .
O4 Y1 N2 125.24(12) yes . . .
O4 Y1 N3 142.39(11) yes . . .
O5 Y1 O6 71.95(11) yes . . .
O5 Y1 O7 72.93(10) yes . . .
O5 Y1 N2 121.61(10) yes . . .
O5 Y1 N3 141.14(12) yes . . .
O6 Y1 O7 72.21(11) yes . . .
O6 Y1 N2 125.48(12) yes . . .
O6 Y1 N3 75.68(11) yes . . .
O7 Y1 N2 64.88(11) yes . . .
O7 Y1 N3 77.19(12) yes . . .
N2 Y1 N3 63.60(11) yes . . .
Y1 O1 N1 126.1(3) yes . . .
Y1 O2 C15 133.4(3) yes . . .
Y1 O3 C17 134.1(3) yes . . .
Y1 O4 C20 135.5(3) yes . . .
Y1 O5 C22 134.3(3) yes . . .
Y1 O6 C25 133.7(3) yes . . .
Y1 O7 C27 134.4(3) yes . . .
O1 N1 C1 116.9(4) yes . . .
O1 N1 C11 116.0(3) yes . . .
C1 N1 C11 127.1(3) yes . . .
Y1 N2 C1 119.2(3) yes . . .
Y1 N2 C5 121.9(3) yes . . .
C1 N2 C5 118.8(4) yes . . .
Y1 N3 C6 120.6(3) yes . . .
Y1 N3 C10 120.2(3) yes . . .
C6 N3 C10 117.5(4) yes . . .
N1 C1 N2 113.6(4) yes . . .
N1 C1 C2 123.2(4) yes . . .
N2 C1 C2 123.2(4) yes . . .
C1 C2 C3 117.6(4) yes . . .
C2 C3 C4 120.1(4) yes . . .
C3 C4 C5 118.2(4) yes . . .
N2 C5 C4 122.0(4) yes . . .
N2 C5 C6 115.9(4) yes . . .
C4 C5 C6 122.1(4) yes . . .
N3 C6 C5 115.7(4) yes . . .
N3 C6 C7 122.1(5) yes . . .
C5 C6 C7 122.2(4) yes . . .
C6 C7 C8 119.5(4) yes . . .
C7 C8 C9 118.8(5) yes . . .
C8 C9 C10 118.5(5) yes . . .
N3 C10 C9 123.5(4) yes . . .
N1 C11 C12 108.3(4) yes . . .
N1 C11 C13 109.3(4) yes . . .
N1 C11 C14 106.6(4) yes . . .
C12 C11 C13 114.2(4) yes . . .
C12 C11 C14 109.2(4) yes . . .
C13 C11 C14 109.0(4) yes . . .
O2 C15 C16 128.0(5) yes . . .
O2 C15 C18 113.8(4) yes . . .
C16 C15 C18 118.2(5) yes . . .
C15 C16 C17 121.2(5) yes . . .
O3 C17 C16 128.2(4) yes . . .
O3 C17 C19 112.9(4) yes . . .
C16 C17 C19 118.9(4) yes . . .
F1 C18 F2 109.0(5) yes . . .
F1 C18 F3 105.5(5) yes . . .
F1 C18 C15 111.7(5) yes . . .
F2 C18 F3 104.7(5) yes . . .
F2 C18 C15 114.9(4) yes . . .
F3 C18 C15 110.4(4) yes . . .
F7 C19 F8 107.2(4) yes . . .
F7 C19 F9 106.2(4) yes . . .
F7 C19 C17 111.7(4) yes . . .
F8 C19 F9 107.3(4) yes . . .
F8 C19 C17 110.0(4) yes . . .
F9 C19 C17 114.1(4) yes . . .
O4 C20 C21 127.6(5) yes . . .
O4 C20 C23 114.1(4) yes . . .
C21 C20 C23 118.3(4) yes . . .
C20 C21 C22 119.4(5) yes . . .
O5 C22 C21 128.5(4) yes . . .
O5 C22 C24 114.3(5) yes . . .
C21 C22 C24 117.2(5) yes . . .
F4 C23 F5 105.7(4) yes . . .
F4 C23 F6 106.1(4) yes . . .
F4 C23 C20 111.6(5) yes . . .
F5 C23 F6 107.5(5) yes . . .
F5 C23 C20 114.4(4) yes . . .
F6 C23 C20 111.1(4) yes . . .
F10 C24 F11 103.7(9) yes . . .
F10 C24 F12 117.0(7) yes . . .
F10 C24 C22 117.6(7) yes . . .
F11 C24 F12 93.6(6) yes . . .
F11 C24 C22 107.0(5) yes . . .
F12 C24 C22 113.7(5) yes . . .
F19 C24 F20 102.0(14) yes . . .
F19 C24 C22 105.7(7) yes . . .
F20 C24 C22 116.3(7) yes . . .
O6 C25 C26 128.8(5) yes . . .
O6 C25 C28 113.2(5) yes . . .
C26 C25 C28 118.0(5) yes . . .
C25 C26 C27 121.5(5) yes . . .
O7 C27 C26 126.8(5) yes . . .
O7 C27 C29 112.8(5) yes . . .
C26 C27 C29 120.3(6) yes . . .
F13 C28 F14 106.5(5) yes . . .
F13 C28 F15 102.9(5) yes . . .
F13 C28 C25 111.6(5) yes . . .
F14 C28 F15 110.1(5) yes . . .
F14 C28 C25 113.6(5) yes . . .
F15 C28 C25 111.4(4) yes . . .
F16 C29 F17 106.8(6) yes . . .
F16 C29 F18 106.7(6) yes . . .
F16 C29 C27 112.7(6) yes . . .
F17 C29 F18 109.5(6) yes . . .
F17 C29 C27 111.3(6) yes . . .
F18 C29 C27 109.7(6) yes . . .
C1 C2 H1 121.179 no . . .
C3 C2 H1 121.175 no . . .
C2 C3 H2 119.938 no . . .
C4 C3 H2 119.950 no . . .
C3 C4 H3 120.883 no . . .
C5 C4 H3 120.884 no . . .
C6 C7 H4 120.233 no . . .
C8 C7 H4 120.243 no . . .
C7 C8 H5 120.622 no . . .
C9 C8 H5 120.626 no . . .
C8 C9 H6 120.751 no . . .
C10 C9 H6 120.727 no . . .
N3 C10 H7 118.265 no . . .
C9 C10 H7 118.280 no . . .
C11 C12 H8 109.502 no . . .
C11 C12 H9 109.526 no . . .
C11 C12 H10 109.475 no . . .
H8 C12 H9 109.439 no . . .
H8 C12 H10 109.441 no . . .
H9 C12 H10 109.444 no . . .
C11 C13 H11 109.508 no . . .
C11 C13 H12 109.510 no . . .
C11 C13 H13 109.490 no . . .
H11 C13 H12 109.438 no . . .
H11 C13 H13 109.441 no . . .
H12 C13 H13 109.441 no . . .
C11 C14 H14 109.505 no . . .
C11 C14 H15 109.504 no . . .
C11 C14 H16 109.484 no . . .
H14 C14 H15 109.437 no . . .
H14 C14 H16 109.444 no . . .
H15 C14 H16 109.452 no . . .
C15 C16 H17 119.388 no . . .
C17 C16 H17 119.391 no . . .
C20 C21 H18 120.303 no . . .
C22 C21 H18 120.308 no . . .
C25 C26 H19 119.255 no . . .
C27 C26 H19 119.276 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Y1 O2 C15 -137.8(3) no . . . .
O2 Y1 O1 N1 -60.8(3) no . . . .
O1 Y1 O3 C17 28.9(4) no . . . .
O3 Y1 O1 N1 -103.4(3) no . . . .
O1 Y1 O4 C20 -56.3(3) no . . . .
O4 Y1 O1 N1 -134.9(3) no . . . .
O1 Y1 O5 C22 58.1(3) no . . . .
O5 Y1 O1 N1 151.2(3) no . . . .
O1 Y1 O6 C25 -64.3(3) no . . . .
O6 Y1 O1 N1 123.8(3) no . . . .
O1 Y1 O7 C27 167.6(3) no . . . .
O7 Y1 O1 N1 76.4(3) no . . . .
O1 Y1 N2 C1 -3.4(2) no . . . .
O1 Y1 N2 C5 172.3(3) no . . . .
N2 Y1 O1 N1 10.1(2) no . . . .
O1 Y1 N3 C6 14.2(4) no . . . .
O1 Y1 N3 C10 178.9(2) no . . . .
N3 Y1 O1 N1 9.6(3) no . . . .
O2 Y1 O3 C17 -14.5(3) no . . . .
O3 Y1 O2 C15 14.6(3) no . . . .
O2 Y1 O4 C20 -137.1(3) no . . . .
O4 Y1 O2 C15 -60.2(3) no . . . .
O2 Y1 O5 C22 10.3(4) no . . . .
O5 Y1 O2 C15 -91.2(3) no . . . .
O2 Y1 O6 C25 123.2(3) no . . . .
O6 Y1 O2 C15 37.3(4) no . . . .
O2 Y1 O7 C27 -129.6(3) no . . . .
O7 Y1 O2 C15 157.6(3) no . . . .
O2 Y1 N2 C1 82.7(3) no . . . .
O2 Y1 N2 C5 -101.6(3) no . . . .
N2 Y1 O2 C15 156.4(3) no . . . .
O2 Y1 N3 C6 81.7(3) no . . . .
O2 Y1 N3 C10 -113.6(3) no . . . .
N3 Y1 O2 C15 92.0(3) no . . . .
O3 Y1 O4 C20 145.0(3) no . . . .
O4 Y1 O3 C17 61.2(3) no . . . .
O3 Y1 O5 C22 -78.6(3) no . . . .
O5 Y1 O3 C17 118.8(3) no . . . .
O3 Y1 O6 C25 145.9(3) no . . . .
O6 Y1 O3 C17 179.6(3) no . . . .
O3 Y1 O7 C27 -12.6(4) no . . . .
O7 Y1 O3 C17 -150.7(3) no . . . .
O3 Y1 N2 C1 129.2(2) no . . . .
O3 Y1 N2 C5 -55.1(3) no . . . .
N2 Y1 O3 C17 -58.9(3) no . . . .
O3 Y1 N3 C6 155.8(3) no . . . .
O3 Y1 N3 C10 -39.5(3) no . . . .
N3 Y1 O3 C17 -101.2(3) no . . . .
O4 Y1 O5 C22 -20.8(3) no . . . .
O5 Y1 O4 C20 20.6(3) no . . . .
O4 Y1 O6 C25 -152.6(3) no . . . .
O6 Y1 O4 C20 82.4(3) no . . . .
O4 Y1 O7 C27 116.0(3) no . . . .
O7 Y1 O4 C20 -2.7(4) no . . . .
O4 Y1 N2 C1 39.0(3) no . . . .
O4 Y1 N2 C5 -145.3(2) no . . . .
N2 Y1 O4 C20 -94.9(3) no . . . .
O4 Y1 N3 C6 128.0(3) no . . . .
O4 Y1 N3 C10 -67.3(4) no . . . .
N3 Y1 O4 C20 173.7(3) no . . . .
O5 Y1 O6 C25 -91.8(3) no . . . .
O6 Y1 O5 C22 -139.7(3) no . . . .
O5 Y1 O7 C27 93.1(3) no . . . .
O7 Y1 O5 C22 143.9(3) no . . . .
O5 Y1 N2 C1 -48.3(3) no . . . .
O5 Y1 N2 C5 127.4(3) no . . . .
N2 Y1 O5 C22 99.2(3) no . . . .
O5 Y1 N3 C6 -94.8(3) no . . . .
O5 Y1 N3 C10 69.9(3) no . . . .
N3 Y1 O5 C22 -174.7(2) no . . . .
O6 Y1 O7 C27 17.1(3) no . . . .
O7 Y1 O6 C25 -14.5(3) no . . . .
O6 Y1 N2 C1 -137.8(2) no . . . .
O6 Y1 N2 C5 37.9(3) no . . . .
N2 Y1 O6 C25 24.6(3) no . . . .
O6 Y1 N3 C6 -129.0(3) no . . . .
O6 Y1 N3 C10 35.7(3) no . . . .
N3 Y1 O6 C25 66.4(3) no . . . .
O7 Y1 N2 C1 -96.3(3) no . . . .
O7 Y1 N2 C5 79.4(3) no . . . .
N2 Y1 O7 C27 -128.3(3) no . . . .
O7 Y1 N3 C6 -54.4(3) no . . . .
O7 Y1 N3 C10 110.3(3) no . . . .
N3 Y1 O7 C27 -61.7(3) no . . . .
N2 Y1 N3 C6 13.7(3) no . . . .
N2 Y1 N3 C10 178.4(3) no . . . .
N3 Y1 N2 C1 176.1(3) no . . . .
N3 Y1 N2 C5 -8.2(2) no . . . .
Y1 O1 N1 C1 -15.4(5) no . . . .
Y1 O1 N1 C11 164.23(18) no . . . .
Y1 O2 C15 C16 -11.8(7) no . . . .
Y1 O2 C15 C18 167.92(19) no . . . .
Y1 O3 C17 C16 11.8(7) no . . . .
Y1 O3 C17 C19 -169.52(19) no . . . .
Y1 O4 C20 C21 -15.1(7) no . . . .
Y1 O4 C20 C23 165.1(2) no . . . .
Y1 O5 C22 C21 16.3(7) no . . . .
Y1 O5 C22 C24 -164.19(19) no . . . .
Y1 O6 C25 C26 9.5(7) no . . . .
Y1 O6 C25 C28 -168.76(19) no . . . .
Y1 O7 C27 C26 -14.5(7) no . . . .
Y1 O7 C27 C29 163.8(2) no . . . .
O1 N1 C1 N2 10.3(5) no . . . .
O1 N1 C1 C2 -167.7(4) no . . . .
O1 N1 C11 C12 107.2(4) no . . . .
O1 N1 C11 C13 -127.8(4) no . . . .
O1 N1 C11 C14 -10.2(5) no . . . .
C1 N1 C11 C12 -73.2(5) no . . . .
C1 N1 C11 C13 51.8(5) no . . . .
C1 N1 C11 C14 169.5(4) no . . . .
C11 N1 C1 N2 -169.3(4) no . . . .
C11 N1 C1 C2 12.7(7) no . . . .
Y1 N2 C1 N1 -2.1(5) no . . . .
Y1 N2 C1 C2 175.9(3) no . . . .
Y1 N2 C5 C4 -177.1(3) no . . . .
Y1 N2 C5 C6 2.9(5) no . . . .
C1 N2 C5 C4 -1.4(6) no . . . .
C1 N2 C5 C6 178.6(4) no . . . .
C5 N2 C1 N1 -177.9(4) no . . . .
C5 N2 C1 C2 0.1(6) no . . . .
Y1 N3 C6 C5 -17.8(5) no . . . .
Y1 N3 C6 C7 161.5(3) no . . . .
Y1 N3 C10 C9 -162.9(3) no . . . .
C6 N3 C10 C9 2.3(7) no . . . .
C10 N3 C6 C5 177.1(4) no . . . .
C10 N3 C6 C7 -3.6(6) no . . . .
N1 C1 C2 C3 178.7(4) no . . . .
N2 C1 C2 C3 1.0(7) no . . . .
C1 C2 C3 C4 -0.7(7) no . . . .
C2 C3 C4 C5 -0.5(7) no . . . .
C3 C4 C5 N2 1.6(7) no . . . .
C3 C4 C5 C6 -178.4(4) no . . . .
N2 C5 C6 N3 9.6(6) no . . . .
N2 C5 C6 C7 -169.7(4) no . . . .
C4 C5 C6 N3 -170.4(4) no . . . .
C4 C5 C6 C7 10.4(7) no . . . .
N3 C6 C7 C8 1.9(7) no . . . .
C5 C6 C7 C8 -178.9(4) no . . . .
C6 C7 C8 C9 1.3(8) no . . . .
C7 C8 C9 C10 -2.6(8) no . . . .
C8 C9 C10 N3 0.8(8) no . . . .
O2 C15 C16 C17 0.0(7) no . . . .
O2 C15 C18 F1 53.8(6) no . . . .
O2 C15 C18 F2 178.6(4) no . . . .
O2 C15 C18 F3 -63.2(5) no . . . .
C16 C15 C18 F1 -126.5(5) no . . . .
C16 C15 C18 F2 -1.7(6) no . . . .
C16 C15 C18 F3 116.5(5) no . . . .
C18 C15 C16 C17 -179.7(4) no . . . .
C15 C16 C17 O3 0.1(7) no . . . .
C15 C16 C17 C19 -178.5(4) no . . . .
O3 C17 C19 F7 -53.4(5) no . . . .
O3 C17 C19 F8 65.5(5) no . . . .
O3 C17 C19 F9 -173.9(4) no . . . .
C16 C17 C19 F7 125.5(5) no . . . .
C16 C17 C19 F8 -115.6(5) no . . . .
C16 C17 C19 F9 5.0(6) no . . . .
O4 C20 C21 C22 -2.8(7) no . . . .
O4 C20 C23 F4 52.3(5) no . . . .
O4 C20 C23 F5 172.2(4) no . . . .
O4 C20 C23 F6 -65.9(5) no . . . .
C21 C20 C23 F4 -127.4(4) no . . . .
C21 C20 C23 F5 -7.5(6) no . . . .
C21 C20 C23 F6 114.4(4) no . . . .
C23 C20 C21 C22 177.0(4) no . . . .
C20 C21 C22 O5 2.0(7) no . . . .
C20 C21 C22 C24 -177.5(4) no . . . .
O5 C22 C24 F10 -4.3(7) no . . . .
O5 C22 C24 F11 -120.3(5) no . . . .
O5 C22 C24 F12 137.8(4) no . . . .
O5 C22 C24 F19 40.9(6) no . . . .
O5 C22 C24 F20 -71.4(6) no . . . .
C21 C22 C24 F10 175.2(4) no . . . .
C21 C22 C24 F11 59.2(6) no . . . .
C21 C22 C24 F12 -42.6(6) no . . . .
C21 C22 C24 F19 -139.6(4) no . . . .
C21 C22 C24 F20 108.1(6) no . . . .
O6 C25 C26 C27 2.9(8) no . . . .
O6 C25 C28 F13 -170.9(4) no . . . .
O6 C25 C28 F14 -50.4(6) no . . . .
O6 C25 C28 F15 74.7(6) no . . . .
C26 C25 C28 F13 10.7(6) no . . . .
C26 C25 C28 F14 131.2(5) no . . . .
C26 C25 C28 F15 -103.8(6) no . . . .
C28 C25 C26 C27 -178.9(4) no . . . .
C25 C26 C27 O7 -0.4(8) no . . . .
C25 C26 C27 C29 -178.6(4) no . . . .
O7 C27 C29 F16 -178.6(5) no . . . .
O7 C27 C29 F17 61.4(6) no . . . .
O7 C27 C29 F18 -59.9(7) no . . . .
C26 C27 C29 F16 -0.2(8) no . . . .
C26 C27 C29 F17 -120.2(6) no . . . .
C26 C27 C29 F18 118.5(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O2 2.726(5) no . .
F1 C16 3.447(6) no . .
F2 O2 3.480(5) no . .
F2 C16 2.749(6) no . .
F3 F6 3.533(5) no . .
F3 O2 2.794(6) no . .
F3 C16 3.395(7) no . .
F4 O4 2.731(5) no . .
F4 C21 3.473(6) no . .
F5 O4 3.486(5) no . .
F5 C21 2.738(6) no . .
F6 O4 2.822(5) no . .
F6 C21 3.376(6) no . .
F7 O3 2.726(5) no . .
F7 C16 3.452(6) no . .
F8 O3 2.795(4) no . .
F8 C16 3.371(5) no . .
F9 O3 3.491(4) no . .
F9 C16 2.742(5) no . .
F10 O5 2.608(13) no . .
F10 C21 3.575(14) no . .
F11 O5 3.324(9) no . .
F11 C21 2.912(8) no . .
F12 O5 3.359(5) no . .
F12 C21 2.827(6) no . .
F13 O6 3.487(7) no . .
F13 C26 2.683(7) no . .
F14 O6 2.721(5) no . .
F14 C26 3.456(7) no . .
F15 O6 2.879(6) no . .
F15 C10 3.417(6) no . .
F15 C26 3.262(7) no . .
F16 O7 3.481(6) no . .
F16 C26 2.742(7) no . .
F17 O7 2.781(6) no . .
F17 C26 3.430(7) no . .
F18 O7 2.745(6) no . .
F18 C5 3.372(7) no . .
F18 C6 3.599(7) no . .
F18 C26 3.404(6) no . .
F19 O5 2.629(13) no . .
F20 O5 2.890(12) no . .
F20 C21 3.294(16) no . .
O1 C2 3.593(5) no . .
O1 C12 3.329(6) no . .
O1 C13 3.497(6) no . .
O1 C14 2.559(6) no . .
O1 C20 3.248(5) no . .
O1 C21 3.437(5) no . .
O1 C22 3.196(5) no . .
O2 N1 3.250(5) no . .
O2 C1 3.261(5) no . .
O2 C5 3.534(6) no . .
O2 C17 2.893(6) no . .
O3 C10 3.072(6) no . .
O3 C15 2.899(6) no . .
O4 C15 3.161(5) no . .
O4 C16 3.361(6) no . .
O4 C17 3.132(6) no . .
O4 C22 2.846(6) no . .
O5 C20 2.865(6) no . .
O5 C25 3.502(7) no . .
O5 C27 3.565(6) no . .
O6 C10 3.029(5) no . .
O6 C27 2.895(6) no . .
O7 N1 3.588(6) no . .
O7 C1 3.355(6) no . .
O7 C5 3.165(5) no . .
O7 C6 3.295(5) no . .
O7 C25 2.865(6) no . .
N1 C5 3.545(6) no . .
N2 C3 2.758(5) no . .
N3 C8 2.773(7) no . .
N3 C25 3.441(6) no . .
N3 C27 3.470(7) no . .
C1 C4 2.718(7) no . .
C1 C12 3.255(7) no . .
C1 C13 3.104(7) no . .
C2 C5 2.736(7) no . .
C2 C11 3.102(6) no . .
C2 C12 3.328(7) no . .
C2 C13 3.190(7) no . .
C4 C7 2.977(7) no . .
C6 C9 2.722(7) no . .
C7 C10 2.703(6) no . .
C10 C25 3.305(7) no . .
F1 F5 3.515(6) no . 4_555
F1 F11 2.877(14) no . 4_555
F1 F12 3.281(6) no . 4_555
F1 C21 3.375(6) no . 4_555
F2 F4 2.953(5) no . 3_566
F2 F8 2.964(6) no . 3_566
F2 F9 3.434(6) no . 3_566
F2 F16 3.459(6) no . 4_455
F3 F8 3.512(6) no . 3_566
F3 F9 3.053(5) no . 3_566
F3 F13 3.140(7) no . 4_455
F3 F16 3.404(6) no . 4_455
F4 F2 2.953(5) no . 3_566
F4 C13 3.524(5) no . 4_454
F5 F1 3.515(6) no . 4_454
F5 C13 3.553(6) no . 4_454
F6 F9 2.943(5) no . 3_566
F6 F13 2.812(6) no . 4_455
F7 F10 2.692(13) no . 2_555
F7 F19 3.12(2) no . 2_555
F7 F20 3.34(3) no . 2_555
F7 C7 3.492(6) no . 3_666
F7 C8 3.377(6) no . 3_666
F8 F2 2.964(6) no . 3_566
F8 F3 3.512(6) no . 3_566
F8 F16 2.868(5) no . 2_555
F8 F17 3.059(6) no . 2_555
F8 C2 3.563(5) no . 4_454
F8 C3 3.312(6) no . 4_454
F8 C29 3.350(7) no . 2_555
F9 F2 3.434(6) no . 3_566
F9 F3 3.053(5) no . 3_566
F9 F6 2.943(5) no . 3_566
F9 F13 3.313(5) no . 2_555
F9 C8 3.492(6) no . 3_666
F10 F7 2.692(13) no . 2_545
F10 F15 3.320(13) no . 2_545
F11 F1 2.877(14) no . 4_454
F11 O2 3.468(11) no . 4_454
F11 N3 3.558(8) no . 4_454
F11 C4 3.423(9) no . 4_454
F11 C5 3.131(8) no . 4_454
F11 C6 3.173(10) no . 4_454
F12 F1 3.281(6) no . 4_454
F12 F15 2.960(5) no . 2_545
F12 C13 3.491(6) no . 3_556
F13 F3 3.140(7) no . 4_554
F13 F6 2.812(6) no . 4_554
F13 F9 3.313(5) no . 2_545
F13 C14 3.378(8) no . 4_554
F14 C4 3.274(7) no . 4_454
F14 C7 3.480(7) no . 4_454
F15 F10 3.320(13) no . 2_555
F15 F12 2.960(5) no . 2_555
F15 F19 2.670(12) no . 2_555
F15 C14 3.596(7) no . 4_554
F15 C24 3.590(7) no . 2_555
F16 F2 3.459(6) no . 4_554
F16 F3 3.404(6) no . 4_554
F16 F8 2.868(5) no . 2_545
F16 C12 3.332(6) no . 3_656
F17 F8 3.059(6) no . 2_545
F17 F18 3.404(7) no . 3_656
F17 C2 3.499(7) no . 3_656
F17 C3 3.426(7) no . 3_656
F18 F17 3.404(7) no . 3_656
F19 F7 3.12(2) no . 2_545
F19 F15 2.670(12) no . 2_545
F20 F7 3.34(3) no . 2_545
F20 C4 3.389(11) no . 4_454
F20 C5 3.294(11) no . 4_454
F20 C6 3.076(11) no . 4_454
F20 C7 3.149(17) no . 4_454
F20 C9 3.504(12) no . 2_545
O2 F11 3.468(11) no . 4_555
O4 C3 3.533(5) no . 4_454
O5 C4 3.420(5) no . 4_454
O6 C4 3.565(5) no . 4_454
N3 F11 3.558(8) no . 4_555
C2 F8 3.563(5) no . 4_555
C2 F17 3.499(7) no . 3_656
C3 F8 3.312(6) no . 4_555
C3 F17 3.426(7) no . 3_656
C3 O4 3.533(5) no . 4_555
C3 C20 3.531(7) no . 4_555
C4 F11 3.423(9) no . 4_555
C4 F14 3.274(7) no . 4_555
C4 F20 3.389(11) no . 4_555
C4 O5 3.420(5) no . 4_555
C4 O6 3.565(5) no . 4_555
C4 C22 3.436(7) no . 4_555
C5 F11 3.131(8) no . 4_555
C5 F20 3.294(11) no . 4_555
C6 F11 3.173(10) no . 4_555
C6 F20 3.076(11) no . 4_555
C7 F7 3.492(6) no . 3_666
C7 F14 3.480(7) no . 4_555
C7 F20 3.149(17) no . 4_555
C8 F7 3.377(6) no . 3_666
C8 F9 3.492(6) no . 3_666
C9 F20 3.504(12) no . 2_555
C12 F16 3.332(6) no . 3_656
C13 F4 3.524(5) no . 4_555
C13 F5 3.553(6) no . 4_555
C13 F12 3.491(6) no . 3_556
C14 F13 3.378(8) no . 4_455
C14 F15 3.596(7) no . 4_455
C20 C3 3.531(7) no . 4_454
C21 F1 3.375(6) no . 4_454
C22 C4 3.436(7) no . 4_454
C24 F15 3.590(7) no . 2_545
C29 F8 3.350(7) no . 2_545
Y1 H7 3.3754 no . .
F2 H17 2.3983 no . .
F3 H11 3.0616 no . .
F3 H17 3.5447 no . .
F5 H18 2.4018 no . .
F6 H16 2.9267 no . .
F6 H18 3.5150 no . .
F7 H7 3.1604 no . .
F8 H17 3.5163 no . .
F9 H17 2.3901 no . .
F11 H18 2.7660 no . .
F12 H18 2.5876 no . .
F13 H19 2.3117 no . .
F15 H6 3.4321 no . .
F15 H7 2.9805 no . .
F15 H19 3.3404 no . .
F16 H19 2.3976 no . .
F17 H19 3.5987 no . .
F18 H19 3.5854 no . .
F20 H18 3.4016 no . .
O1 H10 3.1894 no . .
O1 H11 3.4633 no . .
O1 H14 2.3875 no . .
O1 H15 3.5144 no . .
O1 H16 2.5186 no . .
O2 H17 3.1766 no . .
O3 H7 2.5044 no . .
O3 H17 3.1799 no . .
O4 H16 3.5457 no . .
O4 H18 3.1736 no . .
O5 H18 3.1855 no . .
O6 H7 2.6850 no . .
O6 H19 3.1726 no . .
O7 H19 3.1700 no . .
N1 H1 2.6700 no . .
N1 H8 2.6508 no . .
N1 H9 3.3094 no . .
N1 H10 2.6506 no . .
N1 H11 2.6671 no . .
N1 H12 3.3185 no . .
N1 H13 2.6668 no . .
N1 H14 2.6206 no . .
N1 H15 3.2903 no . .
N1 H16 2.6205 no . .
N2 H1 3.2238 no . .
N2 H3 3.2226 no . .
N3 H4 3.2187 no . .
N3 H6 3.2186 no . .
C1 H2 3.2131 no . .
C1 H8 2.9912 no . .
C1 H10 3.5116 no . .
C1 H11 3.2821 no . .
C1 H13 2.8267 no . .
C2 H3 3.2395 no . .
C2 H8 2.7131 no . .
C2 H11 3.5913 no . .
C2 H13 2.5392 no . .
C4 H1 3.2420 no . .
C4 H4 2.6801 no . .
C5 H2 3.2280 no . .
C5 H4 2.6799 no . .
C6 H3 2.7066 no . .
C6 H5 3.2211 no . .
C6 H7 3.1402 no . .
C7 H3 2.6998 no . .
C7 H6 3.2246 no . .
C8 H7 3.2036 no . .
C9 H4 3.2226 no . .
C10 H5 3.2153 no . .
C11 H1 2.8198 no . .
C12 H1 2.8158 no . .
C12 H11 3.3825 no . .
C12 H12 2.7557 no . .
C12 H13 2.7757 no . .
C12 H14 2.6517 no . .
C12 H15 2.6995 no . .
C12 H16 3.3289 no . .
C13 H1 2.7697 no . .
C13 H8 2.7807 no . .
C13 H9 2.7530 no . .
C13 H10 3.3814 no . .
C13 H14 3.3239 no . .
C13 H15 2.6855 no . .
C13 H16 2.6534 no . .
C14 H8 3.3288 no . .
C14 H9 2.7076 no . .
C14 H10 2.6435 no . .
C14 H11 2.6404 no . .
C14 H12 2.6972 no . .
C14 H13 3.3241 no . .
C17 H7 3.2636 no . .
C18 H17 2.6382 no . .
C19 H17 2.6331 no . .
C20 H16 3.3324 no . .
C21 H14 3.3338 no . .
C22 H14 3.5523 no . .
C23 H18 2.6404 no . .
C24 H18 2.6208 no . .
C25 H7 3.1329 no . .
C28 H7 3.5693 no . .
C28 H19 2.6038 no . .
C29 H19 2.6606 no . .
H1 H2 2.3252 no . .
H1 H8 2.1046 no . .
H1 H9 3.4299 no . .
H1 H10 3.4376 no . .
H1 H11 3.3714 no . .
H1 H12 3.3974 no . .
H1 H13 2.0401 no . .
H2 H3 2.3272 no . .
H3 H4 2.1543 no . .
H4 H5 2.3207 no . .
H5 H6 2.3344 no . .
H6 H7 2.2877 no . .
H8 H12 3.0573 no . .
H8 H13 2.6439 no . .
H8 H14 3.5180 no . .
H8 H15 3.5841 no . .
H9 H12 2.5927 no . .
H9 H13 3.0456 no . .
H9 H14 2.9593 no . .
H9 H15 2.5570 no . .
H9 H16 3.5869 no . .
H10 H14 2.4372 no . .
H10 H15 2.9358 no . .
H10 H16 3.5157 no . .
H11 H14 3.5162 no . .
H11 H15 2.9227 no . .
H11 H16 2.4415 no . .
H12 H14 3.5742 no . .
H12 H15 2.5368 no . .
H12 H16 2.9592 no . .
H13 H15 3.5712 no . .
H13 H16 3.5200 no . .
H14 H18 3.5083 no . .
F1 H8 3.3894 no . 2_556
F1 H9 2.9743 no . 2_556
F1 H18 2.5411 no . 4_555
F2 H1 3.1406 no . 2_556
F2 H8 3.2507 no . 2_556
F2 H13 3.3359 no . 2_556
F3 H19 2.8489 no . 4_455
F4 H1 3.1404 no . 4_454
F4 H5 3.4049 no . 1_455
F4 H13 2.6860 no . 4_454
F4 H17 2.8464 no . 3_566
F5 H11 3.2767 no . 4_454
F5 H13 3.0445 no . 4_454
F6 H5 3.3865 no . 1_455
F7 H4 3.2196 no . 3_666
F7 H5 3.0233 no . 3_666
F8 H1 3.1429 no . 4_454
F8 H2 2.6276 no . 4_454
F8 H19 3.3033 no . 2_555
F9 H4 3.5226 no . 3_666
F9 H5 2.7061 no . 3_666
F9 H19 3.2430 no . 2_555
F10 H6 3.0709 no . 2_545
F10 H7 2.9943 no . 2_545
F11 H3 3.5399 no . 4_454
F11 H6 2.7403 no . 2_545
F12 H6 2.9091 no . 2_545
F12 H9 2.7707 no . 3_556
F12 H12 2.6228 no . 3_556
F12 H15 2.8856 no . 3_556
F13 H11 3.0459 no . 4_554
F13 H12 3.5966 no . 4_554
F13 H15 3.2427 no . 4_554
F13 H16 2.6903 no . 4_554
F14 H3 2.5753 no . 4_454
F14 H4 2.6213 no . 4_454
F15 H11 3.4762 no . 4_554
F15 H12 3.0526 no . 4_554
F15 H15 2.9491 no . 4_554
F15 H16 3.4341 no . 4_554
F16 H1 3.1948 no . 3_656
F16 H8 2.5198 no . 3_656
F16 H10 3.4433 no . 3_656
F17 H1 3.5261 no . 3_656
F17 H2 3.4085 no . 3_656
F19 H6 3.5142 no . 2_545
F19 H7 3.2613 no . 2_545
F20 H3 3.2199 no . 4_454
F20 H4 3.2569 no . 4_454
F20 H6 2.7670 no . 2_545
F20 H7 3.3943 no . 2_545
O3 H2 2.8480 no . 4_454
O4 H2 2.9923 no . 4_454
O5 H2 3.5717 no . 4_454
O5 H3 2.9766 no . 4_454
O6 H2 3.3094 no . 4_454
O6 H3 2.8130 no . 4_454
C12 H18 3.5890 no . 3_556
C14 H14 3.3910 no . 3_556
C16 H5 3.1823 no . 3_666
C17 H2 3.3961 no . 4_454
C17 H5 3.2903 no . 3_666
C19 H2 3.4720 no . 4_454
C19 H5 3.1235 no . 3_666
C20 H2 3.2928 no . 4_454
C21 H9 3.4020 no . 3_556
C22 H3 3.2818 no . 4_454
C23 H13 3.3782 no . 4_454
C24 H6 3.1947 no . 2_545
C25 H3 3.2913 no . 4_454
C28 H3 3.4027 no . 4_454
C28 H4 3.4766 no . 4_454
C29 H8 3.5104 no . 3_656
H1 F2 3.1406 no . 2_546
H1 F4 3.1404 no . 4_555
H1 F8 3.1429 no . 4_555
H1 F16 3.1948 no . 3_656
H1 F17 3.5261 no . 3_656
H2 F8 2.6276 no . 4_555
H2 F17 3.4085 no . 3_656
H2 O3 2.8480 no . 4_555
H2 O4 2.9923 no . 4_555
H2 O5 3.5717 no . 4_555
H2 O6 3.3094 no . 4_555
H2 C17 3.3961 no . 4_555
H2 C19 3.4720 no . 4_555
H2 C20 3.2928 no . 4_555
H3 F11 3.5399 no . 4_555
H3 F14 2.5753 no . 4_555
H3 F20 3.2199 no . 4_555
H3 O5 2.9766 no . 4_555
H3 O6 2.8130 no . 4_555
H3 C22 3.2818 no . 4_555
H3 C25 3.2913 no . 4_555
H3 C28 3.4027 no . 4_555
H4 F7 3.2196 no . 3_666
H4 F9 3.5226 no . 3_666
H4 F14 2.6213 no . 4_555
H4 F20 3.2569 no . 4_555
H4 C28 3.4766 no . 4_555
H5 F4 3.4049 no . 1_655
H5 F6 3.3865 no . 1_655
H5 F7 3.0233 no . 3_666
H5 F9 2.7061 no . 3_666
H5 C16 3.1823 no . 3_666
H5 C17 3.2903 no . 3_666
H5 C19 3.1235 no . 3_666
H5 H17 2.9328 no . 3_666
H6 F10 3.0709 no . 2_555
H6 F11 2.7403 no . 2_555
H6 F12 2.9091 no . 2_555
H6 F19 3.5142 no . 2_555
H6 F20 2.7670 no . 2_555
H6 C24 3.1947 no . 2_555
H6 H12 3.2800 no . 4_554
H7 F10 2.9943 no . 2_555
H7 F19 3.2613 no . 2_555
H7 F20 3.3943 no . 2_555
H8 F1 3.3894 no . 2_546
H8 F2 3.2507 no . 2_546
H8 F16 2.5198 no . 3_656
H8 C29 3.5104 no . 3_656
H9 F1 2.9743 no . 2_546
H9 F12 2.7707 no . 3_556
H9 C21 3.4020 no . 3_556
H9 H14 3.3921 no . 3_556
H9 H18 2.6816 no . 3_556
H10 F16 3.4433 no . 3_656
H10 H14 3.4635 no . 3_556
H10 H15 3.3078 no . 3_556
H11 F5 3.2767 no . 4_555
H11 F13 3.0459 no . 4_455
H11 F15 3.4762 no . 4_455
H12 F12 2.6228 no . 3_556
H12 F13 3.5966 no . 4_455
H12 F15 3.0526 no . 4_455
H12 H6 3.2800 no . 4_455
H13 F2 3.3359 no . 2_546
H13 F4 2.6860 no . 4_555
H13 F5 3.0445 no . 4_555
H13 C23 3.3782 no . 4_555
H14 C14 3.3910 no . 3_556
H14 H9 3.3921 no . 3_556
H14 H10 3.4635 no . 3_556
H14 H14 3.0262 no . 3_556
H14 H15 2.8855 no . 3_556
H15 F12 2.8856 no . 3_556
H15 F13 3.2427 no . 4_455
H15 F15 2.9491 no . 4_455
H15 H10 3.3078 no . 3_556
H15 H14 2.8855 no . 3_556
H15 H15 3.5224 no . 3_556
H16 F13 2.6903 no . 4_455
H16 F15 3.4341 no . 4_455
H17 F4 2.8464 no . 3_566
H17 H5 2.9328 no . 3_666
H17 H17 3.4927 no . 3_566
H18 F1 2.5411 no . 4_454
H18 C12 3.5890 no . 3_556
H18 H9 2.6816 no . 3_556
H19 F3 2.8489 no . 4_554
H19 F8 3.3033 no . 2_545
H19 F9 3.2430 no . 2_545

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        Y-6bpyNO
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane-heptane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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___[Tb(hfac)3(6bpyCO)]
_database_code_depnum_ccdc_archive 'CCDC 1404996'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C30 H19 F18 N2 O7 Tb'
_chemical_formula_moiety         'C30 H19 F18 N2 O7 Tb'
_chemical_formula_weight         1020.39
_chemical_melting_point          466

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.456(3)
_cell_length_b                   17.130(3)
_cell_length_c                   16.654(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.460(8)
_cell_angle_gamma                90.0000
_cell_volume                     3699.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45410
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       Platelet
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.898
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984.00
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_T_max  0.799

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.412
_diffrn_reflns_number            63264
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             8481
_reflns_number_gt                7180
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0434
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8481
_refine_ls_number_parameters     563
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0006Fo² + 1.4000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.087
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.979
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       102(15)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Tb Tb -0.172 4.154
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.248020(10) 0.268650(10) 0.421560(10) 0.01394(5) Uani 1.0 4 d . . .
F1 F 0.2540(2) 0.3877(3) 0.70198(13) 0.1002(12) Uani 1.0 4 d . . .
F2 F 0.1335(3) 0.46975(14) 0.65929(15) 0.0705(10) Uani 1.0 4 d . . .
F3 F 0.1030(3) 0.34983(16) 0.65361(16) 0.0705(10) Uani 1.0 4 d . . .
F4 F -0.11962(16) 0.36186(12) 0.38199(13) 0.0400(7) Uani 1.0 4 d . . .
F5 F -0.19404(17) 0.25078(14) 0.36561(17) 0.0531(8) Uani 1.0 4 d . . .
F6 F -0.09204(19) 0.28234(14) 0.48431(13) 0.0507(8) Uani 1.0 4 d . . .
F7 F 0.22658(19) 0.55073(13) 0.33847(15) 0.0510(8) Uani 1.0 4 d . . .
F8 F 0.06951(18) 0.51121(12) 0.30164(12) 0.0453(7) Uani 1.0 4 d . . .
F9 F 0.12025(17) 0.58964(11) 0.40469(12) 0.0380(6) Uani 1.0 4 d . . .
F10 F 0.1274(6) 0.0308(4) 0.2801(9) 0.070(3) Uani 0.462(16) 4 d . . .
F11 F 0.0417(12) 0.0944(4) 0.1766(5) 0.061(4) Uani 0.462(16) 4 d . . .
F12 F -0.0224(2) 0.03260(12) 0.26870(15) 0.0559(8) Uani 1.0 4 d . . .
F13 F 0.4338(3) 0.27343(15) 0.14778(19) 0.0825(12) Uani 1.0 4 d . . .
F14 F 0.2821(2) 0.3177(3) 0.13100(14) 0.0865(11) Uani 1.0 4 d . . .
F15 F 0.4113(3) 0.37807(14) 0.20692(14) 0.0576(8) Uani 1.0 4 d . . .
F16 F 0.56362(19) 0.08340(18) 0.34149(16) 0.0784(10) Uani 1.0 4 d . . .
F17 F 0.4496(3) 0.02353(18) 0.38473(17) 0.0810(11) Uani 1.0 4 d . . .
F18 F 0.5524(3) 0.1039(2) 0.46569(15) 0.1058(12) Uani 1.0 4 d . . .
F19 F 0.1079(6) 0.0593(5) 0.2225(7) 0.065(4) Uani 0.539(16) 4 d . . .
F20 F -0.0415(9) 0.1047(3) 0.1714(3) 0.0502(19) Uani 0.539(16) 4 d . . .
O1 O 0.18856(16) 0.16771(12) 0.49691(12) 0.0186(6) Uani 1.0 4 d . . .
O2 O 0.22593(16) 0.33142(12) 0.54410(12) 0.0196(6) Uani 1.0 4 d . . .
O3 O 0.21258(16) 0.40151(11) 0.38907(12) 0.0197(6) Uani 1.0 4 d . . .
O4 O 0.06821(16) 0.29259(12) 0.40439(12) 0.0203(6) Uani 1.0 4 d . . .
O5 O 0.14732(16) 0.18139(12) 0.31910(12) 0.0195(6) Uani 1.0 4 d . . .
O6 O 0.29165(17) 0.29157(13) 0.29440(12) 0.0208(6) Uani 1.0 4 d . . .
O7 O 0.35933(18) 0.16640(13) 0.40268(12) 0.0273(6) Uani 1.0 4 d . . .
N1 N 0.3752(2) 0.21843(13) 0.55535(15) 0.0161(7) Uani 1.0 4 d . . .
N2 N 0.4253(2) 0.33401(14) 0.46476(14) 0.0185(7) Uani 1.0 4 d . . .
C1 C 0.3438(3) 0.16318(17) 0.60112(17) 0.0163(8) Uani 1.0 4 d . . .
C2 C 0.4111(3) 0.12998(17) 0.67041(17) 0.0200(8) Uani 1.0 4 d . . .
C3 C 0.5130(3) 0.15335(18) 0.69322(18) 0.0219(8) Uani 1.0 4 d . . .
C4 C 0.5449(3) 0.20997(18) 0.64708(18) 0.0198(8) Uani 1.0 4 d . . .
C5 C 0.4738(3) 0.24115(17) 0.57736(19) 0.0177(8) Uani 1.0 4 d . . .
C6 C 0.5039(3) 0.30084(18) 0.52283(17) 0.0191(8) Uani 1.0 4 d . . .
C7 C 0.6057(3) 0.3204(2) 0.5303(2) 0.0300(10) Uani 1.0 4 d . . .
C8 C 0.6278(3) 0.3769(3) 0.4785(3) 0.0378(11) Uani 1.0 4 d . . .
C9 C 0.5482(3) 0.4133(2) 0.4216(3) 0.0322(10) Uani 1.0 4 d . . .
C10 C 0.4484(3) 0.39058(18) 0.41635(18) 0.0224(9) Uani 1.0 4 d . . .
C11 C 0.1703(3) 0.09087(17) 0.61052(18) 0.0195(8) Uani 1.0 4 d . . .
C12 C 0.2090(3) 0.00588(18) 0.6133(2) 0.0282(10) Uani 1.0 4 d . . .
C13 C 0.1781(3) 0.1231(2) 0.69846(19) 0.0278(10) Uani 1.0 4 d . . .
C14 C 0.0571(3) 0.09281(19) 0.55976(19) 0.0252(9) Uani 1.0 4 d . . .
C15 C 0.1888(3) 0.39532(18) 0.55656(18) 0.0195(8) Uani 1.0 4 d . . .
C16 C 0.1630(3) 0.45906(18) 0.50293(18) 0.0212(8) Uani 1.0 4 d . . .
C17 C 0.1774(3) 0.45609(18) 0.42349(18) 0.0200(8) Uani 1.0 4 d . . .
C18 C 0.1707(3) 0.4024(2) 0.6437(2) 0.0305(10) Uani 1.0 4 d . . .
C19 C 0.1485(3) 0.52818(19) 0.3671(2) 0.0275(10) Uani 1.0 4 d . . .
C20 C -0.0125(3) 0.25348(18) 0.37789(19) 0.0198(8) Uani 1.0 4 d . . .
C21 C -0.0251(3) 0.18562(18) 0.33022(17) 0.0214(8) Uani 1.0 4 d . . .
C22 C 0.0577(3) 0.15602(17) 0.30414(18) 0.0218(9) Uani 1.0 4 d . . .
C23 C -0.1055(3) 0.2864(2) 0.4018(2) 0.0279(10) Uani 1.0 4 d . . .
C24 C 0.0366(4) 0.0832(2) 0.2481(3) 0.0389(12) Uani 1.0 4 d . . .
C25 C 0.3600(3) 0.26452(19) 0.2633(2) 0.0247(9) Uani 1.0 4 d . . .
C26 C 0.4266(3) 0.2028(3) 0.2908(2) 0.0342(11) Uani 1.0 4 d . . .
C27 C 0.4209(3) 0.1584(3) 0.3588(2) 0.0332(10) Uani 1.0 4 d . . .
C28 C 0.3700(3) 0.3096(3) 0.1864(3) 0.0377(12) Uani 1.0 4 d . . .
C29 C 0.4974(4) 0.0912(4) 0.3877(3) 0.0601(15) Uani 1.0 4 d . . .
C30 C 0.2317(3) 0.14160(17) 0.56578(18) 0.0173(8) Uani 1.0 4 d . . .
H1 H 0.3879 0.0922 0.7013 0.0240 Uiso 1.0 4 calc R . .
H2 H 0.5595 0.1312 0.7392 0.0251 Uiso 1.0 4 calc R . .
H3 H 0.6129 0.2273 0.6620 0.0229 Uiso 1.0 4 calc R . .
H4 H 0.6586 0.2959 0.5697 0.0345 Uiso 1.0 4 calc R . .
H5 H 0.6959 0.3901 0.4819 0.0437 Uiso 1.0 4 calc R . .
H6 H 0.5614 0.4527 0.3874 0.0377 Uiso 1.0 4 calc R . .
H7 H 0.3948 0.4152 0.3778 0.0262 Uiso 1.0 4 calc R . .
H8 H 0.2808 0.0039 0.6427 0.0348 Uiso 1.0 4 calc R . .
H9 H 0.1704 -0.0263 0.6414 0.0347 Uiso 1.0 4 calc R . .
H10 H 0.2000 -0.0130 0.5575 0.0346 Uiso 1.0 4 calc R . .
H11 H 0.1514 0.1753 0.6943 0.0341 Uiso 1.0 4 calc R . .
H12 H 0.1389 0.0905 0.7257 0.0340 Uiso 1.0 4 calc R . .
H13 H 0.2490 0.1234 0.7303 0.0342 Uiso 1.0 4 calc R . .
H14 H 0.0513 0.0728 0.5048 0.0308 Uiso 1.0 4 calc R . .
H15 H 0.0167 0.0612 0.5868 0.0308 Uiso 1.0 4 calc R . .
H16 H 0.0323 0.1456 0.5559 0.0309 Uiso 1.0 4 calc R . .
H17 H 0.1360 0.5039 0.5205 0.0253 Uiso 1.0 4 calc R . .
H18 H -0.0885 0.1602 0.3158 0.0260 Uiso 1.0 4 calc R . .
H19 H 0.4763 0.1909 0.2631 0.0427 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
A disorder model was applied for the C(24)F(10)F(11)F(12) group.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Tb1 O1 2.396(3) yes . .
Tb1 O2 2.394(3) yes . .
Tb1 O3 2.358(2) yes . .
Tb1 O4 2.395(3) yes . .
Tb1 O5 2.3978(19) yes . .
Tb1 O6 2.376(3) yes . .
Tb1 O7 2.379(3) yes . .
Tb1 N1 2.569(3) yes . .
Tb1 N2 2.559(3) yes . .
F1 C18 1.297(4) yes . .
F2 C18 1.311(5) yes . .
F3 C18 1.322(5) yes . .
F4 C23 1.335(4) yes . .
F5 C23 1.331(4) yes . .
F6 C23 1.340(5) yes . .
F7 C19 1.323(5) yes . .
F8 C19 1.336(4) yes . .
F9 C19 1.331(4) yes . .
F10 C24 1.496(8) yes . .
F11 C24 1.226(10) yes . .
F12 C24 1.282(5) yes . .
F13 C28 1.351(6) yes . .
F14 C28 1.299(5) yes . .
F15 C28 1.304(5) yes . .
F16 C29 1.330(6) yes . .
F17 C29 1.320(7) yes . .
F18 C29 1.331(5) yes . .
F19 C24 1.220(11) yes . .
F20 C24 1.468(8) yes . .
O1 C30 1.224(4) yes . .
O2 C15 1.244(4) yes . .
O3 C17 1.254(4) yes . .
O4 C20 1.252(4) yes . .
O5 C22 1.242(4) yes . .
O6 C25 1.257(5) yes . .
O7 C27 1.250(5) yes . .
N1 C1 1.351(4) yes . .
N1 C5 1.337(4) yes . .
N2 C6 1.353(4) yes . .
N2 C10 1.349(5) yes . .
C1 C2 1.385(4) yes . .
C1 C30 1.512(5) yes . .
C2 C3 1.381(5) yes . .
C3 C4 1.375(5) yes . .
C4 C5 1.399(4) yes . .
C5 C6 1.493(5) yes . .
C6 C7 1.384(5) yes . .
C7 C8 1.380(6) yes . .
C8 C9 1.376(5) yes . .
C9 C10 1.378(5) yes . .
C11 C12 1.543(5) yes . .
C11 C13 1.542(5) yes . .
C11 C14 1.533(4) yes . .
C11 C30 1.524(5) yes . .
C15 C16 1.395(5) yes . .
C15 C18 1.538(5) yes . .
C16 C17 1.388(5) yes . .
C17 C19 1.537(5) yes . .
C20 C21 1.392(5) yes . .
C20 C23 1.519(6) yes . .
C21 C22 1.395(5) yes . .
C22 C24 1.538(5) yes . .
C25 C26 1.384(5) yes . .
C25 C28 1.533(6) yes . .
C26 C27 1.383(6) yes . .
C27 C29 1.533(7) yes . .
C2 H1 0.930 no . .
C3 H2 0.930 no . .
C4 H3 0.930 no . .
C7 H4 0.930 no . .
C8 H5 0.930 no . .
C9 H6 0.930 no . .
C10 H7 0.930 no . .
C12 H8 0.960 no . .
C12 H9 0.960 no . .
C12 H10 0.960 no . .
C13 H11 0.960 no . .
C13 H12 0.960 no . .
C13 H13 0.960 no . .
C14 H14 0.960 no . .
C14 H15 0.960 no . .
C14 H16 0.960 no . .
C16 H17 0.930 no . .
C21 H18 0.930 no . .
C26 H19 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Tb1 O2 75.11(8) yes . . .
O1 Tb1 O3 137.84(8) yes . . .
O1 Tb1 O4 73.64(7) yes . . .
O1 Tb1 O5 73.65(7) yes . . .
O1 Tb1 O6 141.48(8) yes . . .
O1 Tb1 O7 81.25(8) yes . . .
O1 Tb1 N1 62.76(8) yes . . .
O1 Tb1 N2 125.80(7) yes . . .
O2 Tb1 O3 72.47(7) yes . . .
O2 Tb1 O4 70.96(7) yes . . .
O2 Tb1 O5 135.36(8) yes . . .
O2 Tb1 O6 143.29(8) yes . . .
O2 Tb1 O7 131.97(7) yes . . .
O2 Tb1 N1 67.45(8) yes . . .
O2 Tb1 N2 83.23(8) yes . . .
O3 Tb1 O4 70.81(8) yes . . .
O3 Tb1 O5 113.39(7) yes . . .
O3 Tb1 O6 73.68(8) yes . . .
O3 Tb1 O7 140.89(9) yes . . .
O3 Tb1 N1 124.70(7) yes . . .
O3 Tb1 N2 76.03(8) yes . . .
O4 Tb1 O5 70.15(8) yes . . .
O4 Tb1 O6 110.31(7) yes . . .
O4 Tb1 O7 139.63(8) yes . . .
O4 Tb1 N1 125.39(9) yes . . .
O4 Tb1 N2 142.68(8) yes . . .
O5 Tb1 O6 72.29(8) yes . . .
O5 Tb1 O7 72.74(7) yes . . .
O5 Tb1 N1 121.86(7) yes . . .
O5 Tb1 N2 141.31(9) yes . . .
O6 Tb1 O7 71.95(8) yes . . .
O6 Tb1 N1 124.23(9) yes . . .
O6 Tb1 N2 75.22(8) yes . . .
O7 Tb1 N1 64.59(8) yes . . .
O7 Tb1 N2 77.68(8) yes . . .
N1 Tb1 N2 63.07(8) yes . . .
Tb1 O1 C30 127.8(2) yes . . .
Tb1 O2 C15 133.18(19) yes . . .
Tb1 O3 C17 133.8(2) yes . . .
Tb1 O4 C20 134.8(2) yes . . .
Tb1 O5 C22 134.0(2) yes . . .
Tb1 O6 C25 133.4(2) yes . . .
Tb1 O7 C27 134.2(3) yes . . .
Tb1 N1 C1 119.18(18) yes . . .
Tb1 N1 C5 121.6(2) yes . . .
C1 N1 C5 119.1(3) yes . . .
Tb1 N2 C6 120.6(2) yes . . .
Tb1 N2 C10 119.50(18) yes . . .
C6 N2 C10 117.9(3) yes . . .
N1 C1 C2 121.6(3) yes . . .
N1 C1 C30 112.4(3) yes . . .
C2 C1 C30 125.9(3) yes . . .
C1 C2 C3 119.4(3) yes . . .
C2 C3 C4 119.1(3) yes . . .
C3 C4 C5 119.1(3) yes . . .
N1 C5 C4 121.7(3) yes . . .
N1 C5 C6 116.3(3) yes . . .
C4 C5 C6 122.0(3) yes . . .
N2 C6 C5 115.8(3) yes . . .
N2 C6 C7 121.9(3) yes . . .
C5 C6 C7 122.2(3) yes . . .
C6 C7 C8 119.1(3) yes . . .
C7 C8 C9 119.4(4) yes . . .
C8 C9 C10 118.8(4) yes . . .
N2 C10 C9 122.8(3) yes . . .
C12 C11 C13 111.8(3) yes . . .
C12 C11 C14 108.4(3) yes . . .
C12 C11 C30 109.3(3) yes . . .
C13 C11 C14 108.8(3) yes . . .
C13 C11 C30 110.6(3) yes . . .
C14 C11 C30 107.9(3) yes . . .
O2 C15 C16 128.6(3) yes . . .
O2 C15 C18 113.5(3) yes . . .
C16 C15 C18 117.9(3) yes . . .
C15 C16 C17 120.5(3) yes . . .
O3 C17 C16 128.9(3) yes . . .
O3 C17 C19 112.6(3) yes . . .
C16 C17 C19 118.4(3) yes . . .
F1 C18 F2 108.8(3) yes . . .
F1 C18 F3 105.1(3) yes . . .
F1 C18 C15 111.6(4) yes . . .
F2 C18 F3 105.2(4) yes . . .
F2 C18 C15 114.9(3) yes . . .
F3 C18 C15 110.6(3) yes . . .
F7 C19 F8 107.7(3) yes . . .
F7 C19 F9 107.0(3) yes . . .
F7 C19 C17 111.0(3) yes . . .
F8 C19 F9 107.0(3) yes . . .
F8 C19 C17 109.9(3) yes . . .
F9 C19 C17 113.9(3) yes . . .
O4 C20 C21 127.6(4) yes . . .
O4 C20 C23 114.0(3) yes . . .
C21 C20 C23 118.4(3) yes . . .
C20 C21 C22 119.7(3) yes . . .
O5 C22 C21 128.6(3) yes . . .
O5 C22 C24 114.7(4) yes . . .
C21 C22 C24 116.7(3) yes . . .
F4 C23 F5 106.3(3) yes . . .
F4 C23 F6 105.9(3) yes . . .
F4 C23 C20 111.6(3) yes . . .
F5 C23 F6 107.5(4) yes . . .
F5 C23 C20 114.3(3) yes . . .
F6 C23 C20 110.7(3) yes . . .
F10 C24 F11 100.8(9) yes . . .
F10 C24 F12 90.3(5) yes . . .
F10 C24 C22 105.7(5) yes . . .
F11 C24 F12 124.4(6) yes . . .
F11 C24 C22 114.4(5) yes . . .
F12 C24 C22 114.5(4) yes . . .
F19 C24 F20 103.1(7) yes . . .
F19 C24 C22 116.6(5) yes . . .
F20 C24 C22 107.3(4) yes . . .
O6 C25 C26 128.8(4) yes . . .
O6 C25 C28 113.3(3) yes . . .
C26 C25 C28 117.8(4) yes . . .
C25 C26 C27 121.2(4) yes . . .
O7 C27 C26 127.5(4) yes . . .
O7 C27 C29 113.1(4) yes . . .
C26 C27 C29 119.4(4) yes . . .
F13 C28 F14 106.5(4) yes . . .
F13 C28 F15 104.9(4) yes . . .
F13 C28 C25 112.1(3) yes . . .
F14 C28 F15 109.4(4) yes . . .
F14 C28 C25 112.4(4) yes . . .
F15 C28 C25 111.1(3) yes . . .
F16 C29 F17 106.6(5) yes . . .
F16 C29 F18 107.2(4) yes . . .
F16 C29 C27 113.0(4) yes . . .
F17 C29 F18 108.6(4) yes . . .
F17 C29 C27 111.6(4) yes . . .
F18 C29 C27 109.6(4) yes . . .
O1 C30 C1 116.8(3) yes . . .
O1 C30 C11 118.9(3) yes . . .
C1 C30 C11 124.3(3) yes . . .
C1 C2 H1 120.332 no . . .
C3 C2 H1 120.275 no . . .
C2 C3 H2 120.557 no . . .
C4 C3 H2 120.381 no . . .
C3 C4 H3 120.460 no . . .
C5 C4 H3 120.416 no . . .
C6 C7 H4 120.425 no . . .
C8 C7 H4 120.432 no . . .
C7 C8 H5 120.255 no . . .
C9 C8 H5 120.390 no . . .
C8 C9 H6 120.618 no . . .
C10 C9 H6 120.575 no . . .
N2 C10 H7 118.590 no . . .
C9 C10 H7 118.650 no . . .
C11 C12 H8 109.520 no . . .
C11 C12 H9 109.469 no . . .
C11 C12 H10 109.515 no . . .
H8 C12 H9 109.436 no . . .
H8 C12 H10 109.444 no . . .
H9 C12 H10 109.443 no . . .
C11 C13 H11 109.578 no . . .
C11 C13 H12 109.479 no . . .
C11 C13 H13 109.446 no . . .
H11 C13 H12 109.438 no . . .
H11 C13 H13 109.442 no . . .
H12 C13 H13 109.445 no . . .
C11 C14 H14 109.546 no . . .
C11 C14 H15 109.425 no . . .
C11 C14 H16 109.531 no . . .
H14 C14 H15 109.443 no . . .
H14 C14 H16 109.443 no . . .
H15 C14 H16 109.439 no . . .
C15 C16 H17 119.716 no . . .
C17 C16 H17 119.751 no . . .
C20 C21 H18 120.129 no . . .
C22 C21 H18 120.193 no . . .
C25 C26 H19 119.402 no . . .
C27 C26 H19 119.408 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Tb1 O2 C15 -137.4(2) no . . . .
O2 Tb1 O1 C30 -63.44(18) no . . . .
O1 Tb1 O3 C17 26.2(3) no . . . .
O3 Tb1 O1 C30 -104.13(18) no . . . .
O1 Tb1 O4 C20 -55.83(18) no . . . .
O4 Tb1 O1 C30 -137.55(19) no . . . .
O1 Tb1 O5 C22 55.24(18) no . . . .
O5 Tb1 O1 C30 148.9(2) no . . . .
O1 Tb1 O6 C25 -63.0(3) no . . . .
O6 Tb1 O1 C30 120.21(17) no . . . .
O1 Tb1 O7 C27 170.50(19) no . . . .
O7 Tb1 O1 C30 74.39(18) no . . . .
O1 Tb1 N1 C1 -1.98(14) no . . . .
O1 Tb1 N1 C5 172.8(2) no . . . .
N1 Tb1 O1 C30 8.54(16) no . . . .
O1 Tb1 N2 C6 16.5(3) no . . . .
O1 Tb1 N2 C10 -179.70(14) no . . . .
N2 Tb1 O1 C30 6.6(3) no . . . .
O2 Tb1 O3 C17 -15.18(16) no . . . .
O3 Tb1 O2 C15 15.32(18) no . . . .
O2 Tb1 O4 C20 -135.3(2) no . . . .
O4 Tb1 O2 C15 -59.87(18) no . . . .
O2 Tb1 O5 C22 7.9(3) no . . . .
O5 Tb1 O2 C15 -90.5(2) no . . . .
O2 Tb1 O6 C25 122.88(18) no . . . .
O6 Tb1 O2 C15 38.8(3) no . . . .
O2 Tb1 O7 C27 -128.73(16) no . . . .
O7 Tb1 O2 C15 159.45(16) no . . . .
O2 Tb1 N1 C1 82.33(17) no . . . .
O2 Tb1 N1 C5 -102.92(17) no . . . .
N1 Tb1 O2 C15 156.4(2) no . . . .
O2 Tb1 N2 C6 82.61(17) no . . . .
O2 Tb1 N2 C10 -113.57(17) no . . . .
N2 Tb1 O2 C15 92.76(19) no . . . .
O3 Tb1 O4 C20 147.2(2) no . . . .
O4 Tb1 O3 C17 60.21(17) no . . . .
O3 Tb1 O5 C22 -80.38(19) no . . . .
O5 Tb1 O3 C17 117.37(17) no . . . .
O3 Tb1 O6 C25 146.2(2) no . . . .
O6 Tb1 O3 C17 179.21(19) no . . . .
O3 Tb1 O7 C27 -11.1(3) no . . . .
O7 Tb1 O3 C17 -151.51(15) no . . . .
O3 Tb1 N1 C1 129.15(15) no . . . .
O3 Tb1 N1 C5 -56.1(2) no . . . .
N1 Tb1 O3 C17 -60.1(2) no . . . .
O3 Tb1 N2 C6 156.17(19) no . . . .
O3 Tb1 N2 C10 -40.02(16) no . . . .
N2 Tb1 O3 C17 -102.39(18) no . . . .
O4 Tb1 O5 C22 -22.85(17) no . . . .
O5 Tb1 O4 C20 22.29(17) no . . . .
O4 Tb1 O6 C25 -152.02(17) no . . . .
O6 Tb1 O4 C20 83.7(2) no . . . .
O4 Tb1 O7 C27 118.90(19) no . . . .
O7 Tb1 O4 C20 -2.0(3) no . . . .
O4 Tb1 N1 C1 39.1(2) no . . . .
O4 Tb1 N1 C5 -146.19(15) no . . . .
N1 Tb1 O4 C20 -93.30(19) no . . . .
O4 Tb1 N2 C6 128.40(16) no . . . .
O4 Tb1 N2 C10 -67.8(3) no . . . .
N2 Tb1 O4 C20 175.81(15) no . . . .
O5 Tb1 O6 C25 -91.90(19) no . . . .
O6 Tb1 O5 C22 -143.03(19) no . . . .
O5 Tb1 O7 C27 95.00(18) no . . . .
O7 Tb1 O5 C22 140.9(2) no . . . .
O5 Tb1 N1 C1 -48.1(2) no . . . .
O5 Tb1 N1 C5 126.61(15) no . . . .
N1 Tb1 O5 C22 97.19(19) no . . . .
O5 Tb1 N2 C6 -93.72(19) no . . . .
O5 Tb1 N2 C10 70.1(2) no . . . .
N2 Tb1 O5 C22 -177.24(14) no . . . .
O6 Tb1 O7 C27 18.52(17) no . . . .
O7 Tb1 O6 C25 -14.82(18) no . . . .
O6 Tb1 N1 C1 -137.55(16) no . . . .
O6 Tb1 N1 C5 37.2(2) no . . . .
N1 Tb1 O6 C25 25.0(3) no . . . .
O6 Tb1 N2 C6 -127.36(19) no . . . .
O6 Tb1 N2 C10 36.46(16) no . . . .
N2 Tb1 O6 C25 66.78(19) no . . . .
O7 Tb1 N1 C1 -95.13(17) no . . . .
O7 Tb1 N1 C5 79.62(18) no . . . .
N1 Tb1 O7 C27 -125.6(2) no . . . .
O7 Tb1 N2 C6 -53.05(17) no . . . .
O7 Tb1 N2 C10 110.77(18) no . . . .
N2 Tb1 O7 C27 -59.74(18) no . . . .
N1 Tb1 N2 C6 14.51(15) no . . . .
N1 Tb1 N2 C10 178.3(2) no . . . .
N2 Tb1 N1 C1 176.2(2) no . . . .
N2 Tb1 N1 C5 -9.03(15) no . . . .
Tb1 O1 C30 C1 -13.1(4) no . . . .
Tb1 O1 C30 C11 166.30(14) no . . . .
Tb1 O2 C15 C16 -12.7(5) no . . . .
Tb1 O2 C15 C18 167.63(14) no . . . .
Tb1 O3 C17 C16 12.5(5) no . . . .
Tb1 O3 C17 C19 -168.17(13) no . . . .
Tb1 O4 C20 C21 -16.6(5) no . . . .
Tb1 O4 C20 C23 163.68(14) no . . . .
Tb1 O5 C22 C21 18.2(5) no . . . .
Tb1 O5 C22 C24 -162.99(14) no . . . .
Tb1 O6 C25 C26 9.2(5) no . . . .
Tb1 O6 C25 C28 -168.76(14) no . . . .
Tb1 O7 C27 C26 -16.4(5) no . . . .
Tb1 O7 C27 C29 163.03(14) no . . . .
Tb1 N1 C1 C2 175.30(17) no . . . .
Tb1 N1 C1 C30 -2.5(3) no . . . .
Tb1 N1 C5 C4 -175.61(17) no . . . .
Tb1 N1 C5 C6 3.7(4) no . . . .
C1 N1 C5 C4 -0.8(5) no . . . .
C1 N1 C5 C6 178.5(3) no . . . .
C5 N1 C1 C2 0.4(5) no . . . .
C5 N1 C1 C30 -177.4(3) no . . . .
Tb1 N2 C6 C5 -18.6(4) no . . . .
Tb1 N2 C6 C7 160.56(18) no . . . .
Tb1 N2 C10 C9 -161.58(18) no . . . .
C6 N2 C10 C9 2.7(5) no . . . .
C10 N2 C6 C5 177.3(3) no . . . .
C10 N2 C6 C7 -3.5(5) no . . . .
N1 C1 C2 C3 -0.4(5) no . . . .
N1 C1 C30 O1 9.3(4) no . . . .
N1 C1 C30 C11 -170.1(3) no . . . .
C2 C1 C30 O1 -168.4(3) no . . . .
C2 C1 C30 C11 12.2(5) no . . . .
C30 C1 C2 C3 177.1(3) no . . . .
C1 C2 C3 C4 0.9(5) no . . . .
C2 C3 C4 C5 -1.3(5) no . . . .
C3 C4 C5 N1 1.3(5) no . . . .
C3 C4 C5 C6 -178.0(3) no . . . .
N1 C5 C6 N2 9.6(4) no . . . .
N1 C5 C6 C7 -169.5(3) no . . . .
C4 C5 C6 N2 -171.1(3) no . . . .
C4 C5 C6 C7 9.8(5) no . . . .
N2 C6 C7 C8 1.7(5) no . . . .
C5 C6 C7 C8 -179.2(3) no . . . .
C6 C7 C8 C9 1.1(6) no . . . .
C7 C8 C9 C10 -1.9(6) no . . . .
C8 C9 C10 N2 -0.0(5) no . . . .
C12 C11 C30 O1 110.2(3) no . . . .
C12 C11 C30 C1 -70.4(4) no . . . .
C13 C11 C30 O1 -126.2(3) no . . . .
C13 C11 C30 C1 53.1(4) no . . . .
C14 C11 C30 O1 -7.4(4) no . . . .
C14 C11 C30 C1 172.0(3) no . . . .
O2 C15 C16 C17 0.5(5) no . . . .
O2 C15 C18 F1 54.2(4) no . . . .
O2 C15 C18 F2 178.7(3) no . . . .
O2 C15 C18 F3 -62.4(4) no . . . .
C16 C15 C18 F1 -125.4(3) no . . . .
C16 C15 C18 F2 -1.0(5) no . . . .
C16 C15 C18 F3 117.9(3) no . . . .
C18 C15 C16 C17 -179.8(3) no . . . .
C15 C16 C17 O3 -0.2(5) no . . . .
C15 C16 C17 C19 -179.6(3) no . . . .
O3 C17 C19 F7 -53.0(4) no . . . .
O3 C17 C19 F8 66.1(4) no . . . .
O3 C17 C19 F9 -173.9(3) no . . . .
C16 C17 C19 F7 126.5(3) no . . . .
C16 C17 C19 F8 -114.4(3) no . . . .
C16 C17 C19 F9 5.6(4) no . . . .
O4 C20 C21 C22 -2.6(5) no . . . .
O4 C20 C23 F4 51.6(4) no . . . .
O4 C20 C23 F5 172.3(3) no . . . .
O4 C20 C23 F6 -66.1(4) no . . . .
C21 C20 C23 F4 -128.1(3) no . . . .
C21 C20 C23 F5 -7.5(4) no . . . .
C21 C20 C23 F6 114.1(3) no . . . .
C23 C20 C21 C22 177.1(3) no . . . .
C20 C21 C22 O5 1.7(5) no . . . .
C20 C21 C22 C24 -177.1(3) no . . . .
O5 C22 C24 F10 43.8(4) no . . . .
O5 C22 C24 F11 -66.1(4) no . . . .
O5 C22 C24 F12 141.4(3) no . . . .
O5 C22 C24 F19 -1.9(5) no . . . .
O5 C22 C24 F20 -116.9(3) no . . . .
C21 C22 C24 F10 -137.2(3) no . . . .
C21 C22 C24 F11 112.9(4) no . . . .
C21 C22 C24 F12 -39.6(4) no . . . .
C21 C22 C24 F19 177.0(3) no . . . .
C21 C22 C24 F20 62.1(4) no . . . .
O6 C25 C26 C27 3.4(6) no . . . .
O6 C25 C28 F13 -171.7(3) no . . . .
O6 C25 C28 F14 -51.8(4) no . . . .
O6 C25 C28 F15 71.2(4) no . . . .
C26 C25 C28 F13 10.1(5) no . . . .
C26 C25 C28 F14 130.1(4) no . . . .
C26 C25 C28 F15 -106.9(4) no . . . .
C28 C25 C26 C27 -178.8(3) no . . . .
C25 C26 C27 O7 0.2(6) no . . . .
C25 C26 C27 C29 -179.2(3) no . . . .
O7 C27 C29 F16 -179.3(3) no . . . .
O7 C27 C29 F17 60.6(4) no . . . .
O7 C27 C29 F18 -59.7(5) no . . . .
C26 C27 C29 F16 0.2(5) no . . . .
C26 C27 C29 F17 -119.9(4) no . . . .
C26 C27 C29 F18 119.8(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O2 2.730(4) no . .
F1 C16 3.438(4) no . .
F2 O2 3.480(4) no . .
F2 C16 2.743(5) no . .
F3 F6 3.497(4) no . .
F3 O2 2.788(4) no . .
F3 C16 3.396(5) no . .
F4 O4 2.726(3) no . .
F4 C21 3.473(4) no . .
F5 O4 3.488(4) no . .
F5 C21 2.734(5) no . .
F6 O4 2.825(4) no . .
F6 C21 3.373(4) no . .
F7 O3 2.714(3) no . .
F7 C16 3.456(5) no . .
F8 O3 2.804(3) no . .
F8 C16 3.372(4) no . .
F9 O3 3.488(3) no . .
F9 C16 2.740(4) no . .
F10 O5 2.657(8) no . .
F10 C21 3.586(10) no . .
F11 O5 2.841(8) no . .
F11 C21 3.319(11) no . .
F12 O5 3.376(3) no . .
F12 C21 2.818(4) no . .
F13 O6 3.494(5) no . .
F13 C26 2.696(5) no . .
F14 O6 2.727(4) no . .
F14 C26 3.462(5) no . .
F15 O6 2.856(4) no . .
F15 C10 3.396(4) no . .
F15 C26 3.295(5) no . .
F16 O7 3.480(4) no . .
F16 C26 2.731(5) no . .
F17 O7 2.783(4) no . .
F17 C26 3.422(5) no . .
F18 O7 2.747(4) no . .
F18 C4 3.549(5) no . .
F18 C5 3.340(5) no . .
F18 C26 3.404(5) no . .
F19 O5 2.605(10) no . .
F19 C21 3.579(11) no . .
F20 O5 3.301(8) no . .
F20 C21 2.942(6) no . .
O1 C12 3.351(4) no . .
O1 C13 3.482(4) no . .
O1 C14 2.619(5) no . .
O1 C20 3.248(4) no . .
O1 C21 3.437(4) no . .
O1 C22 3.230(4) no . .
O2 C1 3.305(4) no . .
O2 C5 3.583(4) no . .
O2 C17 2.885(4) no . .
O2 C30 3.270(4) no . .
O3 C10 3.089(4) no . .
O3 C15 2.893(4) no . .
O4 C15 3.156(4) no . .
O4 C16 3.367(4) no . .
O4 C17 3.139(4) no . .
O4 C22 2.856(4) no . .
O5 C20 2.869(5) no . .
O5 C25 3.535(5) no . .
O5 C27 3.585(5) no . .
O6 C10 3.028(4) no . .
O6 C27 2.896(5) no . .
O7 C1 3.367(4) no . .
O7 C5 3.176(4) no . .
O7 C6 3.319(4) no . .
O7 C25 2.867(4) no . .
N1 C3 2.772(4) no . .
N2 C8 2.772(5) no . .
N2 C25 3.445(4) no . .
N2 C27 3.480(5) no . .
C1 C4 2.729(5) no . .
C1 C12 3.285(5) no . .
C1 C13 3.162(5) no . .
C2 C5 2.727(5) no . .
C2 C11 3.197(5) no . .
C2 C12 3.382(5) no . .
C2 C13 3.293(6) no . .
C4 C7 2.980(5) no . .
C6 C9 2.729(5) no . .
C7 C10 2.717(5) no . .
C10 C25 3.310(5) no . .
F1 F5 3.539(4) no . 4_555
F1 F12 3.220(4) no . 4_555
F1 F20 2.932(12) no . 4_555
F1 C21 3.404(4) no . 4_555
F2 F4 2.960(4) no . 3_566
F2 F8 2.990(5) no . 3_566
F2 F9 3.448(4) no . 3_566
F2 F16 3.527(5) no . 4_455
F3 F8 3.540(4) no . 3_566
F3 F9 3.080(4) no . 3_566
F3 F13 3.088(5) no . 4_455
F3 F16 3.502(5) no . 4_455
F4 F2 2.960(4) no . 3_566
F4 C13 3.519(4) no . 4_454
F5 F1 3.539(4) no . 4_454
F5 C13 3.581(4) no . 4_454
F6 F9 2.957(4) no . 3_566
F6 F13 2.818(4) no . 4_455
F7 F10 3.153(14) no . 2_555
F7 F11 3.280(16) no . 2_555
F7 F19 2.688(10) no . 2_555
F7 C7 3.480(4) no . 3_666
F7 C8 3.389(4) no . 3_666
F8 F2 2.990(5) no . 3_566
F8 F3 3.540(4) no . 3_566
F8 F16 2.854(3) no . 2_555
F8 F17 3.053(4) no . 2_555
F8 C2 3.562(4) no . 4_454
F8 C3 3.325(4) no . 4_454
F8 C29 3.334(5) no . 2_555
F9 F2 3.448(4) no . 3_566
F9 F3 3.080(4) no . 3_566
F9 F6 2.957(4) no . 3_566
F9 F13 3.296(4) no . 2_555
F9 C8 3.477(4) no . 3_666
F10 F7 3.153(14) no . 2_545
F10 F15 2.687(8) no . 2_545
F11 F7 3.280(16) no . 2_545
F11 C4 3.389(7) no . 4_454
F11 C5 3.271(8) no . 4_454
F11 C6 3.057(8) no . 4_454
F11 C7 3.151(11) no . 4_454
F11 C9 3.564(8) no . 2_545
F12 F1 3.220(4) no . 4_454
F12 F15 3.014(4) no . 2_545
F12 C13 3.523(5) no . 3_556
F13 F3 3.088(5) no . 4_554
F13 F6 2.818(4) no . 4_554
F13 F9 3.296(4) no . 2_545
F13 C14 3.384(5) no . 4_554
F14 C4 3.307(5) no . 4_454
F14 C7 3.454(5) no . 4_454
F15 F10 2.687(8) no . 2_555
F15 F12 3.014(4) no . 2_555
F15 F19 3.353(10) no . 2_555
F15 C14 3.560(5) no . 4_554
F16 F2 3.527(5) no . 4_554
F16 F3 3.502(5) no . 4_554
F16 F8 2.854(3) no . 2_545
F16 C12 3.322(5) no . 3_656
F17 F8 3.053(4) no . 2_545
F17 F18 3.318(5) no . 3_656
F17 C2 3.491(5) no . 3_656
F17 C3 3.386(5) no . 3_656
F18 F17 3.318(5) no . 3_656
F19 F7 2.688(10) no . 2_545
F19 F15 3.353(10) no . 2_545
F20 F1 2.932(12) no . 4_454
F20 O2 3.457(9) no . 4_454
F20 N2 3.511(6) no . 4_454
F20 C4 3.441(7) no . 4_454
F20 C5 3.104(6) no . 4_454
F20 C6 3.149(8) no . 4_454
O2 F20 3.457(9) no . 4_555
O4 C3 3.519(4) no . 4_454
O5 C4 3.386(4) no . 4_454
O6 C4 3.563(4) no . 4_454
N2 F20 3.511(6) no . 4_555
C2 F8 3.562(4) no . 4_555
C2 F17 3.491(5) no . 3_656
C3 F8 3.325(4) no . 4_555
C3 F17 3.386(5) no . 3_656
C3 O4 3.519(4) no . 4_555
C3 C20 3.562(5) no . 4_555
C4 F11 3.389(7) no . 4_555
C4 F14 3.307(5) no . 4_555
C4 F20 3.441(7) no . 4_555
C4 O5 3.386(4) no . 4_555
C4 O6 3.563(4) no . 4_555
C4 C22 3.450(5) no . 4_555
C5 F11 3.271(8) no . 4_555
C5 F20 3.104(6) no . 4_555
C6 F11 3.057(8) no . 4_555
C6 F20 3.149(8) no . 4_555
C7 F7 3.480(4) no . 3_666
C7 F11 3.151(11) no . 4_555
C7 F14 3.454(5) no . 4_555
C8 F7 3.389(4) no . 3_666
C8 F9 3.477(4) no . 3_666
C9 F11 3.564(8) no . 2_555
C12 F16 3.322(5) no . 3_656
C13 F4 3.519(4) no . 4_555
C13 F5 3.581(4) no . 4_555
C13 F12 3.523(5) no . 3_556
C14 F13 3.384(5) no . 4_455
C14 F15 3.560(5) no . 4_455
C20 C3 3.562(5) no . 4_454
C21 F1 3.404(4) no . 4_454
C22 C4 3.450(5) no . 4_454
C29 F8 3.334(5) no . 2_545
Tb1 H7 3.3912 no . .
F2 H17 2.3925 no . .
F3 H11 3.0965 no . .
F3 H17 3.5493 no . .
F5 H18 2.3964 no . .
F6 H16 2.9401 no . .
F6 H18 3.5111 no . .
F7 H7 3.1859 no . .
F8 H17 3.5165 no . .
F9 H17 2.3889 no . .
F11 H18 3.4458 no . .
F12 H18 2.5603 no . .
F13 H19 2.3294 no . .
F15 H6 3.3926 no . .
F15 H7 2.9810 no . .
F15 H19 3.3883 no . .
F16 H19 2.3793 no . .
F17 H19 3.5841 no . .
F18 H19 3.5796 no . .
F20 H18 2.8098 no . .
O1 H10 3.2465 no . .
O1 H11 3.4567 no . .
O1 H14 2.4901 no . .
O1 H15 3.5722 no . .
O1 H16 2.5748 no . .
O2 H17 3.1770 no . .
O3 H7 2.5191 no . .
O3 H17 3.1833 no . .
O4 H18 3.1788 no . .
O5 H18 3.1790 no . .
O6 H7 2.7038 no . .
O6 H19 3.1792 no . .
O7 H19 3.1637 no . .
N1 H1 3.2228 no . .
N1 H3 3.2216 no . .
N2 H4 3.2260 no . .
N2 H6 3.2257 no . .
C1 H2 3.2324 no . .
C1 H8 2.9927 no . .
C1 H10 3.5540 no . .
C1 H11 3.3616 no . .
C1 H13 2.8607 no . .
C2 H3 3.2208 no . .
C2 H8 2.7423 no . .
C2 H13 2.6314 no . .
C4 H1 3.2189 no . .
C4 H4 2.6860 no . .
C5 H2 3.2373 no . .
C5 H4 2.6915 no . .
C6 H3 2.7016 no . .
C6 H5 3.2269 no . .
C6 H7 3.1525 no . .
C7 H3 2.6931 no . .
C7 H6 3.2242 no . .
C8 H7 3.2053 no . .
C9 H4 3.2227 no . .
C10 H5 3.2158 no . .
C11 H1 2.9156 no . .
C12 H1 2.8724 no . .
C12 H11 3.3765 no . .
C12 H12 2.7267 no . .
C12 H13 2.7534 no . .
C12 H14 2.6530 no . .
C12 H15 2.6793 no . .
C12 H16 3.3294 no . .
C13 H1 2.8602 no . .
C13 H8 2.7605 no . .
C13 H9 2.7212 no . .
C13 H10 3.3757 no . .
C13 H14 3.3342 no . .
C13 H15 2.6729 no . .
C13 H16 2.6747 no . .
C14 H8 3.3271 no . .
C14 H9 2.6881 no . .
C14 H10 2.6495 no . .
C14 H11 2.6661 no . .
C14 H12 2.6880 no . .
C14 H13 3.3315 no . .
C17 H7 3.2888 no . .
C18 H17 2.6335 no . .
C19 H17 2.6377 no . .
C20 H16 3.4076 no . .
C21 H14 3.4136 no . .
C23 H18 2.6361 no . .
C24 H18 2.6177 no . .
C25 H7 3.1681 no . .
C28 H19 2.6138 no . .
C29 H19 2.6441 no . .
C30 H1 2.7743 no . .
C30 H8 2.6814 no . .
C30 H9 3.3297 no . .
C30 H10 2.6799 no . .
C30 H11 2.7047 no . .
C30 H12 3.3446 no . .
C30 H13 2.7052 no . .
C30 H14 2.6455 no . .
C30 H15 3.3056 no . .
C30 H16 2.6450 no . .
H1 H2 2.3228 no . .
H1 H8 2.1377 no . .
H1 H9 3.4824 no . .
H1 H10 3.4856 no . .
H1 H11 3.4602 no . .
H1 H12 3.4809 no . .
H1 H13 2.1199 no . .
H2 H3 2.3172 no . .
H3 H4 2.1504 no . .
H4 H5 2.3199 no . .
H5 H6 2.3206 no . .
H6 H7 2.2970 no . .
H8 H12 3.0263 no . .
H8 H13 2.6140 no . .
H8 H14 3.5246 no . .
H8 H15 3.5624 no . .
H9 H11 3.5891 no . .
H9 H12 2.5433 no . .
H9 H13 3.0084 no . .
H9 H14 2.9456 no . .
H9 H15 2.5186 no . .
H9 H16 3.5687 no . .
H10 H12 3.5897 no . .
H10 H14 2.4491 no . .
H10 H15 2.9280 no . .
H10 H16 3.5267 no . .
H11 H14 3.5471 no . .
H11 H15 2.9286 no . .
H11 H16 2.4839 no . .
H12 H14 3.5629 no . .
H12 H15 2.5054 no . .
H12 H16 2.9634 no . .
H13 H15 3.5545 no . .
H13 H16 3.5456 no . .
H14 H18 3.5401 no . .
F1 H8 3.3939 no . 2_556
F1 H9 2.9325 no . 2_556
F1 H18 2.5724 no . 4_555
F2 H1 3.1993 no . 2_556
F2 H8 3.2432 no . 2_556
F2 H13 3.3552 no . 2_556
F3 H19 2.8938 no . 4_455
F4 H1 3.1383 no . 4_454
F4 H5 3.3719 no . 1_455
F4 H13 2.6812 no . 4_454
F4 H17 2.8573 no . 3_566
F5 H11 3.3028 no . 4_454
F5 H13 3.0643 no . 4_454
F6 H5 3.3895 no . 1_455
F7 H4 3.2207 no . 3_666
F7 H5 3.0658 no . 3_666
F8 H1 3.1186 no . 4_454
F8 H2 2.6417 no . 4_454
F8 H19 3.2660 no . 2_555
F9 H4 3.4941 no . 3_666
F9 H5 2.7048 no . 3_666
F9 H19 3.2513 no . 2_555
F10 H6 3.4991 no . 2_545
F10 H7 3.2400 no . 2_545
F11 H3 3.2303 no . 4_454
F11 H4 3.2670 no . 4_454
F11 H6 2.8578 no . 2_545
F11 H7 3.3743 no . 2_545
F12 H6 2.8598 no . 2_545
F12 H9 2.7949 no . 3_556
F12 H12 2.6446 no . 3_556
F12 H15 2.8777 no . 3_556
F13 H11 2.9555 no . 4_554
F13 H12 3.5815 no . 4_554
F13 H15 3.3028 no . 4_554
F13 H16 2.6659 no . 4_554
F14 H3 2.5831 no . 4_454
F14 H4 2.5861 no . 4_454
F15 H11 3.4177 no . 4_554
F15 H12 3.0437 no . 4_554
F15 H15 2.9350 no . 4_554
F15 H16 3.3660 no . 4_554
F16 H1 3.1988 no . 3_656
F16 H8 2.5288 no . 3_656
F16 H10 3.3985 no . 3_656
F17 H1 3.5264 no . 3_656
F17 H2 3.3415 no . 3_656
F19 H6 3.1068 no . 2_545
F19 H7 2.9752 no . 2_545
F20 H3 3.5769 no . 4_454
F20 H6 2.7704 no . 2_545
O3 H2 2.8370 no . 4_454
O4 H2 3.0192 no . 4_454
O5 H2 3.5545 no . 4_454
O5 H3 2.9769 no . 4_454
O6 H2 3.2898 no . 4_454
O6 H3 2.8149 no . 4_454
C14 H14 3.2403 no . 3_556
C14 H15 3.5511 no . 3_556
C16 H5 3.1769 no . 3_666
C17 H2 3.4029 no . 4_454
C17 H5 3.3021 no . 3_666
C19 H2 3.4741 no . 4_454
C19 H5 3.1402 no . 3_666
C20 H2 3.3718 no . 4_454
C21 H9 3.4630 no . 3_556
C22 H3 3.3300 no . 4_454
C23 H13 3.3754 no . 4_454
C24 H6 3.2003 no . 2_545
C25 H3 3.3058 no . 4_454
C28 H3 3.4330 no . 4_454
C28 H4 3.4912 no . 4_454
C28 H16 3.5513 no . 4_554
C29 H8 3.5534 no . 3_656
H1 F2 3.1993 no . 2_546
H1 F4 3.1383 no . 4_555
H1 F8 3.1186 no . 4_555
H1 F16 3.1988 no . 3_656
H1 F17 3.5264 no . 3_656
H2 F8 2.6417 no . 4_555
H2 F17 3.3415 no . 3_656
H2 O3 2.8370 no . 4_555
H2 O4 3.0192 no . 4_555
H2 O5 3.5545 no . 4_555
H2 O6 3.2898 no . 4_555
H2 C17 3.4029 no . 4_555
H2 C19 3.4741 no . 4_555
H2 C20 3.3718 no . 4_555
H3 F11 3.2303 no . 4_555
H3 F14 2.5831 no . 4_555
H3 F20 3.5769 no . 4_555
H3 O5 2.9769 no . 4_555
H3 O6 2.8149 no . 4_555
H3 C22 3.3300 no . 4_555
H3 C25 3.3058 no . 4_555
H3 C28 3.4330 no . 4_555
H4 F7 3.2207 no . 3_666
H4 F9 3.4941 no . 3_666
H4 F11 3.2670 no . 4_555
H4 F14 2.5861 no . 4_555
H4 C28 3.4912 no . 4_555
H5 F4 3.3719 no . 1_655
H5 F6 3.3895 no . 1_655
H5 F7 3.0658 no . 3_666
H5 F9 2.7048 no . 3_666
H5 C16 3.1769 no . 3_666
H5 C17 3.3021 no . 3_666
H5 C19 3.1402 no . 3_666
H5 H17 2.9105 no . 3_666
H6 F10 3.4991 no . 2_555
H6 F11 2.8578 no . 2_555
H6 F12 2.8598 no . 2_555
H6 F19 3.1068 no . 2_555
H6 F20 2.7704 no . 2_555
H6 C24 3.2003 no . 2_555
H6 H12 3.2226 no . 4_554
H7 F10 3.2400 no . 2_555
H7 F11 3.3743 no . 2_555
H7 F19 2.9752 no . 2_555
H8 F1 3.3939 no . 2_546
H8 F2 3.2432 no . 2_546
H8 F16 2.5288 no . 3_656
H8 C29 3.5534 no . 3_656
H9 F1 2.9325 no . 2_546
H9 F12 2.7949 no . 3_556
H9 C21 3.4630 no . 3_556
H9 H14 3.4045 no . 3_556
H9 H18 2.7221 no . 3_556
H10 F16 3.3985 no . 3_656
H10 H14 3.4190 no . 3_556
H10 H15 3.3504 no . 3_556
H11 F5 3.3028 no . 4_555
H11 F13 2.9555 no . 4_455
H11 F15 3.4177 no . 4_455
H12 F12 2.6446 no . 3_556
H12 F13 3.5815 no . 4_455
H12 F15 3.0437 no . 4_455
H12 H6 3.2226 no . 4_455
H13 F2 3.3552 no . 2_546
H13 F4 2.6812 no . 4_555
H13 F5 3.0643 no . 4_555
H13 C23 3.3754 no . 4_555
H14 C14 3.2403 no . 3_556
H14 H9 3.4045 no . 3_556
H14 H10 3.4190 no . 3_556
H14 H14 2.8352 no . 3_556
H14 H15 2.7735 no . 3_556
H15 F12 2.8777 no . 3_556
H15 F13 3.3028 no . 4_455
H15 F15 2.9350 no . 4_455
H15 C14 3.5511 no . 3_556
H15 H10 3.3504 no . 3_556
H15 H14 2.7735 no . 3_556
H15 H15 3.5014 no . 3_556
H16 F13 2.6659 no . 4_455
H16 F15 3.3660 no . 4_455
H16 C28 3.5513 no . 4_455
H17 F4 2.8573 no . 3_566
H17 H5 2.9105 no . 3_666
H17 H17 3.5416 no . 3_566
H18 F1 2.5724 no . 4_454
H18 H9 2.7221 no . 3_556
H19 F3 2.8938 no . 4_554
H19 F8 3.2660 no . 2_545
H19 F9 3.2513 no . 2_545

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        Tb-6bpyCO
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane-heptane'
_exptl_crystal_preparation       'Magnetic properties'
