# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2298965'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;

_audit_creation_date             2023-07-12T16:02:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C23 H37 N2 O3'
_chemical_formula_weight         389.54

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4606(8)
_cell_length_b                   31.157(3)
_cell_length_c                   9.0987(9)
_cell_angle_alpha                90
_cell_angle_beta                 111.456(4)
_cell_angle_gamma                90
_cell_volume                     2232.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.45
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       board
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_T_max  0.7456

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.42
_diffrn_orient_matrix_ub_11      -0.111015
_diffrn_orient_matrix_ub_12      -0.012051
_diffrn_orient_matrix_ub_13      -0.071611
_diffrn_orient_matrix_ub_21      0.050776
_diffrn_orient_matrix_ub_22      -0.029413
_diffrn_orient_matrix_ub_23      0.015335
_diffrn_orient_matrix_ub_31      -0.035007
_diffrn_orient_matrix_ub_32      -0.004447
_diffrn_orient_matrix_ub_33      0.092637
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_number            5088
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             5088
_reflns_number_gt                4200
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+2.4034P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5088
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.19
_refine_ls_wR_factor_gt          0.1823
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.7
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0134(3) 0.16642(7) 0.6755(2) 0.0200(4) Uani 1 1 d . . . . .
C2 C 0.9384(3) 0.13988(8) 0.5252(3) 0.0347(6) Uani 1 1 d . . . . .
H2A H 1.02507 0.120263 0.516458 0.052 Uiso 1 1 calc R U . . .
H2B H 0.841661 0.123269 0.529145 0.052 Uiso 1 1 calc R U . . .
H2C H 0.900262 0.159033 0.433471 0.052 Uiso 1 1 calc R U . . .
C3 C 1.0636(3) 0.13731(8) 0.8194(3) 0.0346(6) Uani 1 1 d . . . . .
H3A H 1.154108 0.117843 0.818321 0.052 Uiso 1 1 calc R U . . .
H3B H 1.104192 0.154811 0.915557 0.052 Uiso 1 1 calc R U . . .
H3C H 0.964784 0.120521 0.81722 0.052 Uiso 1 1 calc R U . . .
C4 C 1.1528(3) 0.19892(7) 0.6737(3) 0.0210(4) Uani 1 1 d . . . . .
C5 C 1.2230(4) 0.19251(8) 0.5430(3) 0.0374(6) Uani 1 1 d . . . . .
H5A H 1.285512 0.165344 0.559764 0.056 Uiso 1 1 calc R U . . .
H5B H 1.129033 0.191827 0.440416 0.056 Uiso 1 1 calc R U . . .
H5C H 1.299661 0.216251 0.544663 0.056 Uiso 1 1 calc R U . . .
C6 C 1.2997(3) 0.20354(9) 0.8321(3) 0.0369(6) Uani 1 1 d . . . . .
H6A H 1.366766 0.177036 0.855688 0.055 Uiso 1 1 calc R U . . .
H6B H 1.372079 0.227596 0.826863 0.055 Uiso 1 1 calc R U . . .
H6C H 1.254624 0.208936 0.915444 0.055 Uiso 1 1 calc R U . . .
C7 C 0.9055(3) 0.23712(6) 0.6625(2) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.7939(2) 0.27292(6) 0.6626(2) 0.0171(4) Uani 1 1 d . . . . .
C9 C 0.6790(3) 0.26910(6) 0.7406(2) 0.0199(4) Uani 1 1 d . . . . .
H9 H 0.671956 0.242796 0.790715 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5754(3) 0.30311(7) 0.7458(3) 0.0213(4) Uani 1 1 d . . . . .
H10 H 0.499499 0.300305 0.800524 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7997(3) 0.31182(6) 0.5874(2) 0.0189(4) Uani 1 1 d . . . . .
H11 H 0.875979 0.314948 0.533139 0.023 Uiso 1 1 calc R U . . .
C12 C 0.6966(3) 0.34547(7) 0.5913(3) 0.0208(4) Uani 1 1 d . . . . .
H12 H 0.702155 0.371673 0.540034 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5836(3) 0.34138(6) 0.6701(2) 0.0194(4) Uani 1 1 d . . . . .
C14 C 0.3635(3) 0.37501(7) 0.7381(3) 0.0225(5) Uani 1 1 d . . . . .
H14A H 0.4194 0.371155 0.853638 0.027 Uiso 1 1 calc R U . . .
H14B H 0.284364 0.35078 0.694802 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2693(3) 0.41732(7) 0.7009(3) 0.0233(5) Uani 1 1 d . . . . .
H15A H 0.222509 0.421396 0.584929 0.028 Uiso 1 1 calc R U . . .
H15B H 0.350861 0.440879 0.747242 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1254(3) 0.42052(7) 0.7624(3) 0.0264(5) Uani 1 1 d . . . . .
H16A H 0.172374 0.418645 0.879056 0.032 Uiso 1 1 calc R U . . .
H16B H 0.046884 0.396039 0.721571 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0271(3) 0.46233(8) 0.7128(3) 0.0319(6) Uani 1 1 d . . . . .
H17A H 0.106757 0.486491 0.755574 0.038 Uiso 1 1 calc R U . . .
H17B H -0.015023 0.464339 0.596213 0.038 Uiso 1 1 calc R U . . .
C18 C -0.1217(3) 0.46793(7) 0.7650(3) 0.0322(6) Uani 1 1 d . . . . .
H18A H -0.081465 0.465141 0.881317 0.039 Uiso 1 1 calc R U . . .
H18B H -0.204903 0.4447 0.718501 0.039 Uiso 1 1 calc R U . . .
C19 C -0.2103(3) 0.51123(8) 0.7167(4) 0.0365(6) Uani 1 1 d . . . . .
H19A H -0.129246 0.534248 0.770911 0.044 Uiso 1 1 calc R U . . .
H19B H -0.240189 0.515058 0.60168 0.044 Uiso 1 1 calc R U . . .
C20 C -0.3690(4) 0.51656(9) 0.7539(4) 0.0432(7) Uani 1 1 d . . . . .
H20A H -0.340396 0.511121 0.867932 0.052 Uiso 1 1 calc R U . . .
H20B H -0.452563 0.494572 0.694875 0.052 Uiso 1 1 calc R U . . .
C21 C -0.4513(4) 0.56044(10) 0.7140(5) 0.0559(9) Uani 1 1 d . . . . .
H21A H -0.462983 0.567957 0.604825 0.067 Uiso 1 1 calc R U . . .
H21B H -0.37532 0.581942 0.785677 0.067 Uiso 1 1 calc R U . . .
C22 C -0.6279(5) 0.56331(13) 0.7276(5) 0.0659(11) Uani 1 1 d . . . . .
H22A H -0.673756 0.59252 0.695976 0.079 Uiso 1 1 calc R U . . .
H22B H -0.705089 0.542845 0.651713 0.079 Uiso 1 1 calc R U . . .
C23 C -0.6301(5) 0.55442(12) 0.8825(4) 0.0620(9) Uani 1 1 d . . . . .
H23A H -0.74646 0.556967 0.880002 0.093 Uiso 1 1 calc R U . . .
H23B H -0.588279 0.525231 0.914178 0.093 Uiso 1 1 calc R U . . .
H23C H -0.556877 0.575015 0.958539 0.093 Uiso 1 1 calc R U . . .
N1 N 0.8754(2) 0.19552(6) 0.6817(2) 0.0220(4) Uani 1 1 d . . . . .
N2 N 1.0573(2) 0.24062(5) 0.6468(2) 0.0207(4) Uani 1 1 d . . . . .
O1 O 0.7399(2) 0.17950(6) 0.6916(3) 0.0414(5) Uani 1 1 d . . . . .
O2 O 1.1283(2) 0.27561(5) 0.6281(2) 0.0370(5) Uani 1 1 d . . . . .
O3 O 0.4876(2) 0.37696(5) 0.6649(2) 0.0261(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.496(3) . ?
C1 C3 1.520(3) . ?
C1 C2 1.523(3) . ?
C1 C4 1.559(3) . ?
C4 N2 1.502(3) . ?
C4 C5 1.525(3) . ?
C4 C6 1.528(3) . ?
C7 N1 1.345(3) . ?
C7 N2 1.347(3) . ?
C7 C8 1.461(3) . ?
C8 C11 1.401(3) . ?
C8 C9 1.404(3) . ?
C9 C10 1.387(3) . ?
C10 C13 1.391(3) . ?
C11 C12 1.373(3) . ?
C12 C13 1.395(3) . ?
C13 O3 1.365(2) . ?
C14 O3 1.436(3) . ?
C14 C15 1.513(3) . ?
C15 C16 1.518(3) . ?
C16 C17 1.522(3) . ?
C17 C18 1.510(3) . ?
C18 C19 1.528(3) . ?
C19 C20 1.509(3) . ?
C20 C21 1.517(4) . ?
C21 C22 1.546(4) . ?
C22 C23 1.443(5) . ?
N1 O1 1.283(2) . ?
N2 O2 1.286(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C3 107.75(18) . . ?
N1 C1 C2 106.77(18) . . ?
C3 C1 C2 110.0(2) . . ?
N1 C1 C4 102.15(16) . . ?
C3 C1 C4 114.99(18) . . ?
C2 C1 C4 114.30(18) . . ?
N2 C4 C5 109.05(18) . . ?
N2 C4 C6 106.01(18) . . ?
C5 C4 C6 109.5(2) . . ?
N2 C4 C1 101.52(16) . . ?
C5 C4 C1 115.81(19) . . ?
C6 C4 C1 114.14(18) . . ?
N1 C7 N2 108.95(17) . . ?
N1 C7 C8 125.66(18) . . ?
N2 C7 C8 125.37(18) . . ?
C11 C8 C9 118.35(18) . . ?
C11 C8 C7 121.47(18) . . ?
C9 C8 C7 120.17(18) . . ?
C10 C9 C8 121.03(18) . . ?
C9 C10 C13 119.48(19) . . ?
C12 C11 C8 120.78(19) . . ?
C11 C12 C13 120.35(19) . . ?
O3 C13 C10 125.24(19) . . ?
O3 C13 C12 114.76(18) . . ?
C10 C13 C12 120.00(18) . . ?
O3 C14 C15 105.91(16) . . ?
C14 C15 C16 113.74(18) . . ?
C15 C16 C17 111.83(19) . . ?
C18 C17 C16 115.7(2) . . ?
C17 C18 C19 112.9(2) . . ?
C20 C19 C18 114.6(2) . . ?
C19 C20 C21 114.4(2) . . ?
C20 C21 C22 113.9(3) . . ?
C23 C22 C21 115.1(3) . . ?
O1 N1 C7 126.91(18) . . ?
O1 N1 C1 119.77(17) . . ?
C7 N1 C1 113.08(17) . . ?
O2 N2 C7 126.33(17) . . ?
O2 N2 C4 120.34(16) . . ?
C7 N2 C4 112.93(16) . . ?
C13 O3 C14 118.44(16) . . ?



# END of CIF
_chemical_name_systematic        
2-(4?-(decyloxy)phenyl)-4,4,5,5-tetramethylimidazolin-1-oxyl-3-oxide
_chemical_name_common            NITPhOC10
_chemical_formula_moiety         'C23 H37 N2 O3'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3/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_FH679
_database_code_depnum_ccdc_archive 'CCDC 2298966'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 28 mars 2023                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C61 H77 F18 N4 O12 Tb'
_chemical_formula_sum            'C61 H77 F18 N4 O12 Tb'
_chemical_formula_weight         1559.18
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1275(6)
_cell_length_b                   16.4424(8)
_cell_length_c                   19.0044(10)
_cell_angle_alpha                109.560(2)
_cell_angle_beta                 99.282(2)
_cell_angle_gamma                96.610(2)
_cell_volume                     3465.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9061
_cell_measurement_theta_min      2.3713
_cell_measurement_theta_max      27.4879
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0529254
_diffrn_orient_matrix_UB_21      0.0085959
_diffrn_orient_matrix_UB_31      -0.0659130
_diffrn_orient_matrix_UB_12      -0.0560617
_diffrn_orient_matrix_UB_22      -0.0210369
_diffrn_orient_matrix_UB_32      0.0268853
_diffrn_orient_matrix_UB_13      -0.0327735
_diffrn_orient_matrix_UB_23      0.0438990
_diffrn_orient_matrix_UB_33      0.0163098


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1588
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_T_max  0.835

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        4                                        #
# Total number of frames [*] :      291                                        #
# Total length of scans  [*] :   291.00 (deg.)                                 #
# Rotation speed         [*] :    10.00 sec./deg.                              #
# Total exposition time  [*] :           48 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   10.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  3 Omega   10.0  1.00    34.0    97   97.0    0.1   99.7  144.0  -44.5 150.0 #
#  4 Omega   10.0  1.00    34.0    97   97.0    0.1    2.7    0.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0521
_diffrn_reflns_av_r_equivalents  0.0415
_diffrn_reflns_number            39870
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             15716
_reflns_number_gt                14173
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0445P)²+3.2064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15716
_refine_ls_number_parameters     860
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.1011
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.584
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.100

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8545(3) 0.5361(2) 1.0300(2) 0.0315(7) Uani 1 1 d . . . . .
C2 C 0.8607(2) 0.5628(2) 0.96038(18) 0.0231(6) Uani 1 1 d . . . . .
C3 C 0.9335(3) 0.6405(2) 0.97270(19) 0.0272(6) Uani 1 1 d . . . . .
H3 H 0.975757 0.674611 1.022784 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9451(2) 0.66899(19) 0.91211(18) 0.0225(6) Uani 1 1 d . . . . .
C5 C 1.0295(3) 0.7531(2) 0.9292(2) 0.0308(7) Uani 1 1 d . . . . .
C6 C 0.7870(3) 0.6246(2) 0.58409(18) 0.0269(6) Uani 1 1 d . . . . .
C7 C 0.7162(3) 0.59348(18) 0.63381(17) 0.0220(6) Uani 1 1 d . . . . .
C8 C 0.5983(3) 0.5841(2) 0.61392(18) 0.0244(6) Uani 1 1 d . . . . .
H8 H 0.564544 0.596231 0.570664 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5297(2) 0.55717(19) 0.65713(17) 0.0225(6) Uani 1 1 d . . . . .
C10 C 0.4005(3) 0.5487(2) 0.6328(2) 0.0304(7) Uani 1 1 d . . . . .
C11 C 0.4467(3) 0.3173(2) 0.7929(2) 0.0362(8) Uani 1 1 d . . . . .
C12 C 0.5299(3) 0.3527(2) 0.75306(19) 0.0256(6) Uani 1 1 d . . . . .
C13 C 0.5204(3) 0.3069(2) 0.67602(19) 0.0299(7) Uani 1 1 d . . . . .
H13 H 0.462457 0.256550 0.650011 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5951(3) 0.3339(2) 0.63612(18) 0.0243(6) Uani 1 1 d . . . . .
C15 C 0.5774(3) 0.2797(2) 0.5508(2) 0.0346(8) Uani 1 1 d . . . . .
C16 C 0.5365(2) 0.66895(19) 0.93811(17) 0.0214(6) Uani 1 1 d . . . . .
C17 C 0.6162(3) 0.7348(2) 1.01052(19) 0.0296(7) Uani 1 1 d . . . . .
H17A H 0.585991 0.734524 1.055256 0.044 Uiso 1 1 calc R U . . .
H17B H 0.691569 0.718468 1.014760 0.044 Uiso 1 1 calc R U . . .
H17C H 0.622339 0.793669 1.007985 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5258(3) 0.5767(2) 0.9399(2) 0.0315(7) Uani 1 1 d . . . . .
H18A H 0.490564 0.574292 0.982216 0.047 Uiso 1 1 calc R U . . .
H18B H 0.478460 0.535110 0.891511 0.047 Uiso 1 1 calc R U . . .
H18C H 0.601397 0.561294 0.946992 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4221(3) 0.69746(19) 0.91666(18) 0.0231(6) Uani 1 1 d . . . . .
C20 C 0.3784(3) 0.7522(2) 0.9842(2) 0.0368(8) Uani 1 1 d . . . . .
H20A H 0.356464 0.715949 1.013209 0.055 Uiso 1 1 calc R U . . .
H20B H 0.438313 0.801776 1.017344 0.055 Uiso 1 1 calc R U . . .
H20C H 0.312249 0.774369 0.965873 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3289(3) 0.6219(2) 0.8622(2) 0.0333(7) Uani 1 1 d . . . . .
H21A H 0.303754 0.584362 0.889306 0.050 Uiso 1 1 calc R U . . .
H21B H 0.264551 0.645563 0.843467 0.050 Uiso 1 1 calc R U . . .
H21C H 0.358716 0.587397 0.818914 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5493(2) 0.72927(18) 0.84262(17) 0.0203(6) Uani 1 1 d . . . . .
C23 C 0.5957(3) 0.76375(18) 0.79027(17) 0.0221(6) Uani 1 1 d . . . . .
C24 C 0.5242(3) 0.7861(2) 0.73691(19) 0.0259(6) Uani 1 1 d . . . . .
H24 H 0.444319 0.775505 0.732860 0.031 Uiso 1 1 calc R U . . .
C25 C 0.5686(3) 0.8233(2) 0.69022(19) 0.0275(6) Uani 1 1 d . . . . .
H25 H 0.519319 0.837658 0.653743 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7127(3) 0.77801(19) 0.79412(18) 0.0237(6) Uani 1 1 d . . . . .
H26 H 0.761948 0.761391 0.829030 0.028 Uiso 1 1 calc R U . . .
C27 C 0.7578(3) 0.8161(2) 0.7476(2) 0.0278(7) Uani 1 1 d . . . . .
H27 H 0.837541 0.825857 0.750807 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6861(3) 0.84002(19) 0.69630(19) 0.0268(6) Uani 1 1 d . . . . .
C29 C 0.8396(3) 0.8952(3) 0.6497(2) 0.0384(8) Uani 1 1 d . . . . .
H29A H 0.863595 0.838026 0.628075 0.046 Uiso 1 1 calc R U . . .
H29B H 0.885512 0.926223 0.702249 0.046 Uiso 1 1 calc R U . . .
C30 C 0.8566(3) 0.9498(2) 0.6005(2) 0.0397(8) Uani 1 1 d . . . . .
H30A H 0.842163 1.009368 0.626929 0.048 Uiso 1 1 calc R U . . .
H30B H 0.936985 0.955847 0.595707 0.048 Uiso 1 1 calc R U . . .
C31 C 0.7821(4) 0.9129(2) 0.5220(2) 0.0404(9) Uani 1 1 d . . . . .
H31A H 0.701676 0.909943 0.526442 0.049 Uiso 1 1 calc R U . . .
H31B H 0.793573 0.852238 0.496199 0.049 Uiso 1 1 calc R U . . .
C32 C 0.8053(4) 0.9663(3) 0.4729(3) 0.0548(12) Uani 1 1 d . . . . .
H32A H 0.799867 1.027970 0.500725 0.066 Uiso 1 1 calc R U . . .
H32B H 0.884082 0.965406 0.465382 0.066 Uiso 1 1 calc R U . . .
C33 C 0.7258(5) 0.9345(3) 0.3958(3) 0.0600(13) Uani 1 1 d . . . . .
H33A H 0.646959 0.934887 0.403290 0.072 Uiso 1 1 calc R U . . .
H33B H 0.731730 0.872990 0.367779 0.072 Uiso 1 1 calc R U . . .
C34 C 0.7484(6) 0.9885(4) 0.3468(3) 0.0773(17) Uani 1 1 d . . . . .
H34A H 0.825609 0.984592 0.336805 0.093 Uiso 1 1 calc R U . . .
H34B H 0.693980 0.961201 0.296981 0.093 Uiso 1 1 calc R U . . .
C35 C 0.7406(8) 1.0789(4) 0.3771(4) 0.108(3) Uani 1 1 d . . . . .
H35A H 0.802732 1.107306 0.422942 0.130 Uiso 1 1 calc R U . . .
H35B H 0.668293 1.082394 0.394752 0.130 Uiso 1 1 calc R U . . .
C36 C 0.7456(5) 1.1342(4) 0.3272(4) 0.0733(16) Uani 1 1 d . . . . .
H36A H 0.692700 1.101461 0.277441 0.088 Uiso 1 1 calc R U . . .
H36B H 0.716932 1.188553 0.351639 0.088 Uiso 1 1 calc R U . . .
C37 C 0.8567(5) 1.1593(5) 0.3124(3) 0.0789(17) Uani 1 1 d . . . . .
H37A H 0.880775 1.105677 0.281115 0.095 Uiso 1 1 calc R U . . .
H37B H 0.912511 1.185005 0.361719 0.095 Uiso 1 1 calc R U . . .
C38 C 0.8598(5) 1.2235(5) 0.2722(4) 0.088(2) Uani 1 1 d . . . . .
H38A H 0.936750 1.236861 0.264453 0.132 Uiso 1 1 calc R U . . .
H38B H 0.806395 1.198153 0.222569 0.132 Uiso 1 1 calc R U . . .
H38C H 0.838185 1.277616 0.303311 0.132 Uiso 1 1 calc R U . . .
C39 C 1.0213(3) 0.4165(2) 0.67677(19) 0.0249(6) Uani 1 1 d . . . . .
C40 C 1.0208(3) 0.5045(2) 0.6679(2) 0.0353(8) Uani 1 1 d . . . . .
H40A H 1.085533 0.518303 0.646299 0.053 Uiso 1 1 calc R U . . .
H40B H 0.949946 0.502289 0.633579 0.053 Uiso 1 1 calc R U . . .
H40C H 1.026642 0.550054 0.717964 0.053 Uiso 1 1 calc R U . . .
C41 C 1.1270(3) 0.4207(2) 0.7345(2) 0.0355(8) Uani 1 1 d . . . . .
H41A H 1.195019 0.435470 0.716372 0.053 Uiso 1 1 calc R U . . .
H41B H 1.127964 0.465769 0.783960 0.053 Uiso 1 1 calc R U . . .
H41C H 1.125823 0.363602 0.740275 0.053 Uiso 1 1 calc R U . . .
C42 C 0.9974(3) 0.3359(2) 0.6019(2) 0.0317(7) Uani 1 1 d . . . . .
C43 C 0.9173(4) 0.3471(3) 0.5361(2) 0.0484(10) Uani 1 1 d . . . . .
H43A H 0.956801 0.390255 0.519187 0.073 Uiso 1 1 calc R U . . .
H43B H 0.893700 0.290661 0.493474 0.073 Uiso 1 1 calc R U . . .
H43C H 0.850253 0.367544 0.553578 0.073 Uiso 1 1 calc R U . . .
C44 C 1.1016(4) 0.3030(3) 0.5764(3) 0.0476(10) Uani 1 1 d . . . . .
H44A H 1.144137 0.346546 0.561313 0.071 Uiso 1 1 calc R U . . .
H44B H 1.150011 0.293905 0.618627 0.071 Uiso 1 1 calc R U . . .
H44C H 1.077857 0.247457 0.532799 0.071 Uiso 1 1 calc R U . . .
C45 C 0.8854(2) 0.30765(19) 0.68581(18) 0.0218(6) Uani 1 1 d . . . . .
C46 C 0.8154(2) 0.26219(18) 0.72165(18) 0.0216(6) Uani 1 1 d . . . . .
C47 C 0.8155(3) 0.30158(19) 0.79940(18) 0.0235(6) Uani 1 1 d . . . . .
H47 H 0.856110 0.359599 0.827225 0.028 Uiso 1 1 calc R U . . .
C48 C 0.7574(3) 0.25721(19) 0.83577(19) 0.0261(6) Uani 1 1 d . . . . .
H48 H 0.758509 0.284490 0.888615 0.031 Uiso 1 1 calc R U . . .
C49 C 0.7526(3) 0.1777(2) 0.68119(19) 0.0277(7) Uani 1 1 d . . . . .
H49 H 0.750249 0.150887 0.628129 0.033 Uiso 1 1 calc R U . . .
C50 C 0.6935(3) 0.1325(2) 0.7176(2) 0.0313(7) Uani 1 1 d . . . . .
H50 H 0.651325 0.075038 0.689628 0.038 Uiso 1 1 calc R U . . .
C51 C 0.6963(3) 0.1717(2) 0.7953(2) 0.0281(7) Uani 1 1 d . . . . .
C52 C 0.5963(4) 0.0420(2) 0.8037(2) 0.0403(9) Uani 1 1 d . . . . .
H52A H 0.650239 0.008743 0.777539 0.048 Uiso 1 1 calc R U . . .
H52B H 0.524815 0.031769 0.765901 0.048 Uiso 1 1 calc R U . . .
C53 C 0.5734(3) 0.0132(2) 0.8685(2) 0.0364(8) Uani 1 1 d . . . . .
H53A H 0.531742 -0.048108 0.846857 0.044 Uiso 1 1 calc R U . . .
H53B H 0.523912 0.050378 0.896084 0.044 Uiso 1 1 calc R U . . .
C54 C 0.6804(3) 0.0188(2) 0.9251(2) 0.0405(9) Uani 1 1 d . . . . .
H54A H 0.724035 0.079528 0.945263 0.049 Uiso 1 1 calc R U . . .
H54B H 0.728381 -0.020595 0.898287 0.049 Uiso 1 1 calc R U . . .
C55 C 0.6546(4) -0.0065(3) 0.9916(3) 0.0458(9) Uani 1 1 d . . . . .
H55A H 0.597831 0.027575 1.013083 0.055 Uiso 1 1 calc R U . . .
H55B H 0.618488 -0.069258 0.971037 0.055 Uiso 1 1 calc R U . . .
C56 C 0.7538(4) 0.0068(3) 1.0569(3) 0.0547(11) Uani 1 1 d . . . . .
H56A H 0.784701 0.070446 1.082093 0.066 Uiso 1 1 calc R U . . .
H56B H 0.725340 -0.013751 1.095126 0.066 Uiso 1 1 calc R U . . .
C57 C 0.8481(4) -0.0399(3) 1.0329(3) 0.0554(11) Uani 1 1 d . . . . .
H57A H 0.889048 -0.009984 1.004735 0.067 Uiso 1 1 calc R U . . .
H57B H 0.815307 -0.100705 0.997542 0.067 Uiso 1 1 calc R U . . .
C58 C 0.9342(4) -0.0429(3) 1.1019(3) 0.0530(11) Uani 1 1 d . . . . .
H58A H 1.006951 -0.053753 1.086562 0.064 Uiso 1 1 calc R U . . .
H58B H 0.949132 0.014698 1.144234 0.064 Uiso 1 1 calc R U . . .
C59 C 0.8904(4) -0.1136(3) 1.1297(3) 0.0551(11) Uani 1 1 d . . . . .
H59A H 0.814186 -0.105630 1.140177 0.066 Uiso 1 1 calc R U . . .
H59B H 0.881591 -0.171355 1.088455 0.066 Uiso 1 1 calc R U . . .
C60 C 0.9652(4) -0.1145(4) 1.2004(3) 0.0646(13) Uani 1 1 d . . . . .
H60A H 0.975010 -0.056450 1.241549 0.078 Uiso 1 1 calc R U . . .
H60B H 1.041084 -0.123479 1.189782 0.078 Uiso 1 1 calc R U . . .
C61 C 0.9185(4) -0.1860(4) 1.2287(4) 0.0667(14) Uani 1 1 d . . . . .
H61A H 0.971094 -0.182984 1.274779 0.100 Uiso 1 1 calc R U . . .
H61B H 0.844172 -0.176685 1.240606 0.100 Uiso 1 1 calc R U . . .
H61C H 0.910308 -0.243777 1.188790 0.100 Uiso 1 1 calc R U . . .
F1 F 0.8287(3) 0.44959(17) 1.00995(15) 0.0617(8) Uani 1 1 d . . . . .
F2 F 0.9506(2) 0.5602(2) 1.08090(15) 0.0599(7) Uani 1 1 d . . . . .
F3 F 0.7743(3) 0.5685(2) 1.06387(16) 0.0690(9) Uani 1 1 d . . . . .
F4 F 0.9761(2) 0.81443(14) 0.91572(18) 0.0574(7) Uani 1 1 d . . . . .
F5 F 1.0888(2) 0.78776(16) 1.00109(14) 0.0528(6) Uani 1 1 d . . . . .
F6 F 1.10423(18) 0.73903(16) 0.88461(15) 0.0481(6) Uani 1 1 d . . . . .
F7 F 0.81922(18) 0.55618(13) 0.53558(12) 0.0364(5) Uani 1 1 d . . . . .
F8 F 0.88157(17) 0.67986(14) 0.62660(12) 0.0387(5) Uani 1 1 d . . . . .
F9 F 0.73132(18) 0.66401(15) 0.54324(13) 0.0410(5) Uani 1 1 d . . . . .
F10 F 0.36864(19) 0.5703(2) 0.57275(15) 0.0568(7) Uani 1 1 d . . . . .
F11 F 0.35769(18) 0.59843(17) 0.68895(14) 0.0504(6) Uani 1 1 d . . . . .
F12 F 0.3496(2) 0.46682(16) 0.61636(17) 0.0592(7) Uani 1 1 d . . . . .
F13A F 0.3681(4) 0.3629(3) 0.8056(3) 0.0689(7) Uani 0.701(4) 1 d . . P A 1
F14A F 0.5040(4) 0.3287(3) 0.8656(3) 0.0689(7) Uani 0.701(4) 1 d . . P A 1
F15A F 0.4087(4) 0.2335(3) 0.7638(3) 0.0689(7) Uani 0.701(4) 1 d . . P A 1
F13B F 0.4475(9) 0.3626(7) 0.8625(7) 0.0689(7) Uani 0.299(4) 1 d . . P A 2
F14B F 0.3352(8) 0.2977(7) 0.7485(7) 0.0689(7) Uani 0.299(4) 1 d . . P A 2
F15B F 0.4569(9) 0.2331(8) 0.7855(8) 0.0689(7) Uani 0.299(4) 1 d . . P A 2
F16A F 0.5133(5) 0.1979(4) 0.5305(3) 0.0543(6) Uani 0.5 1 d . . P B 1
F17A F 0.5879(5) 0.3347(4) 0.5099(3) 0.0543(6) Uani 0.5 1 d . . P B 1
F18A F 0.6648(6) 0.2358(4) 0.5393(4) 0.0543(6) Uani 0.5 1 d . . P B 1
F16B F 0.4802(5) 0.2272(4) 0.5196(3) 0.0543(6) Uani 0.5 1 d . . P B 2
F17B F 0.5327(5) 0.3200(4) 0.5105(3) 0.0543(6) Uani 0.5 1 d . . P B 2
F18B F 0.6737(6) 0.2609(4) 0.5305(4) 0.0543(6) Uani 0.5 1 d . . P B 2
N1 N 0.5902(2) 0.67460(15) 0.87369(14) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.4561(2) 0.75176(16) 0.87156(15) 0.0223(5) Uani 1 1 d . . . . .
N3 N 0.9226(2) 0.39363(16) 0.70983(15) 0.0215(5) Uani 1 1 d . . . . .
N4 N 0.9320(2) 0.26914(17) 0.62514(16) 0.0271(6) Uani 1 1 d . . . . .
O1 O 0.79687(17) 0.51168(13) 0.89992(12) 0.0213(4) Uani 1 1 d . . . . .
O2 O 0.89495(17) 0.63471(13) 0.84419(12) 0.0222(4) Uani 1 1 d . . . . .
O3 O 0.77425(17) 0.57834(14) 0.68688(12) 0.0238(4) Uani 1 1 d . . . . .
O4 O 0.55845(18) 0.53864(14) 0.71500(12) 0.0245(4) Uani 1 1 d . . . . .
O5 O 0.59712(18) 0.42118(13) 0.79564(12) 0.0242(4) Uani 1 1 d . . . . .
O6 O 0.67618(17) 0.39690(13) 0.66073(12) 0.0226(4) Uani 1 1 d . . . . .
O7 O 0.68124(17) 0.64135(13) 0.86275(12) 0.0222(4) Uani 1 1 d . . . . .
O8 O 0.3982(2) 0.80668(16) 0.85843(16) 0.0343(5) Uani 1 1 d . . . . .
O9 O 0.7209(2) 0.88198(16) 0.65101(15) 0.0340(5) Uani 1 1 d . . . . .
O10 O 0.89421(17) 0.45417(12) 0.76495(12) 0.0212(4) Uani 1 1 d . . . . .
O11 O 0.9188(2) 0.18723(15) 0.58752(16) 0.0403(6) Uani 1 1 d . . . . .
O12 O 0.6440(2) 0.13404(14) 0.83728(15) 0.0371(6) Uani 1 1 d . . . . .
Tb1 Tb 0.73470(2) 0.52070(2) 0.77835(2) 0.01824(5) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F2 1.313(4) . ?
C1 F3 1.318(4) . ?
C1 F1 1.328(4) . ?
C1 C2 1.537(4) . ?
C2 O1 1.242(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.401(4) . ?
C3 H3 0.9500 . ?
C4 O2 1.239(4) . ?
C4 C5 1.527(4) . ?
C5 F6 1.326(4) . ?
C5 F4 1.331(4) . ?
C5 F5 1.333(4) . ?
C6 F9 1.322(4) . ?
C6 F8 1.329(4) . ?
C6 F7 1.338(4) . ?
C6 C7 1.541(4) . ?
C7 O3 1.247(4) . ?
C7 C8 1.396(4) . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 O4 1.245(4) . ?
C9 C10 1.537(4) . ?
C10 F10 1.319(4) . ?
C10 F12 1.324(4) . ?
C10 F11 1.330(4) . ?
C11 F13B 1.280(12) . ?
C11 F13A 1.283(6) . ?
C11 F15A 1.295(6) . ?
C11 F15B 1.366(13) . ?
C11 F14A 1.384(6) . ?
C11 F14B 1.412(12) . ?
C11 C12 1.529(4) . ?
C12 O5 1.247(4) . ?
C12 C13 1.382(5) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 O6 1.246(4) . ?
C14 C15 1.531(5) . ?
C15 F17B 1.270(7) . ?
C15 F16B 1.297(7) . ?
C15 F18B 1.325(8) . ?
C15 F18A 1.355(8) . ?
C15 F16A 1.370(7) . ?
C15 F17A 1.384(7) . ?
C16 N1 1.501(4) . ?
C16 C18 1.519(4) . ?
C16 C17 1.528(4) . ?
C16 C19 1.551(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.498(4) . ?
C19 C20 1.515(4) . ?
C19 C21 1.526(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N1 1.329(4) . ?
C22 N2 1.370(4) . ?
C22 C23 1.454(4) . ?
C23 C26 1.397(4) . ?
C23 C24 1.398(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 C28 1.397(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9500 . ?
C28 O9 1.358(4) . ?
C29 O9 1.436(4) . ?
C29 C30 1.519(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.498(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.515(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.504(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.520(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.423(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.520(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.462(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.497(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N3 1.505(4) . ?
C39 C40 1.513(4) . ?
C39 C41 1.525(5) . ?
C39 C42 1.543(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 N4 1.506(4) . ?
C42 C44 1.517(5) . ?
C42 C43 1.531(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N3 1.329(4) . ?
C45 N4 1.361(4) . ?
C45 C46 1.458(4) . ?
C46 C49 1.398(4) . ?
C46 C47 1.401(4) . ?
C47 C48 1.372(4) . ?
C47 H47 0.9500 . ?
C48 C51 1.403(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(5) . ?
C50 H50 0.9500 . ?
C51 O12 1.352(4) . ?
C52 O12 1.437(4) . ?
C52 C53 1.512(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.518(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.523(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.519(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.499(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.558(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.507(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.500(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.537(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
F16B F17B 1.660(9) . ?
N1 O7 1.303(3) . ?
N2 O8 1.269(3) . ?
N3 O10 1.306(3) . ?
N4 O11 1.273(3) . ?
O1 Tb1 2.371(2) . ?
O2 Tb1 2.3796(19) . ?
O3 Tb1 2.327(2) . ?
O4 Tb1 2.379(2) . ?
O5 Tb1 2.3405(19) . ?
O6 Tb1 2.398(2) . ?
O7 Tb1 2.330(2) . ?
O10 Tb1 2.337(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 C1 F3 108.6(3) . . ?
F2 C1 F1 105.3(3) . . ?
F3 C1 F1 106.3(3) . . ?
F2 C1 C2 113.7(3) . . ?
F3 C1 C2 110.8(3) . . ?
F1 C1 C2 111.7(3) . . ?
O1 C2 C3 128.5(3) . . ?
O1 C2 C1 114.3(3) . . ?
C3 C2 C1 117.2(3) . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
O2 C4 C3 128.5(3) . . ?
O2 C4 C5 113.5(3) . . ?
C3 C4 C5 118.0(3) . . ?
F6 C5 F4 106.8(3) . . ?
F6 C5 F5 106.8(3) . . ?
F4 C5 F5 107.1(3) . . ?
F6 C5 C4 111.0(3) . . ?
F4 C5 C4 110.7(3) . . ?
F5 C5 C4 114.0(3) . . ?
F9 C6 F8 107.7(3) . . ?
F9 C6 F7 107.7(3) . . ?
F8 C6 F7 106.5(3) . . ?
F9 C6 C7 113.3(3) . . ?
F8 C6 C7 111.2(3) . . ?
F7 C6 C7 110.1(2) . . ?
O3 C7 C8 128.5(3) . . ?
O3 C7 C6 113.9(3) . . ?
C8 C7 C6 117.7(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O4 C9 C8 128.7(3) . . ?
O4 C9 C10 113.2(3) . . ?
C8 C9 C10 118.1(3) . . ?
F10 C10 F12 107.6(3) . . ?
F10 C10 F11 107.0(3) . . ?
F12 C10 F11 106.2(3) . . ?
F10 C10 C9 114.0(3) . . ?
F12 C10 C9 110.1(3) . . ?
F11 C10 C9 111.6(3) . . ?
F13A C11 F15A 113.3(4) . . ?
F13B C11 F15B 110.2(7) . . ?
F13A C11 F14A 103.1(4) . . ?
F15A C11 F14A 102.4(4) . . ?
F13B C11 F14B 109.8(7) . . ?
F15B C11 F14B 97.0(7) . . ?
F13B C11 C12 118.3(5) . . ?
F13A C11 C12 112.3(3) . . ?
F15A C11 C12 115.9(3) . . ?
F15B C11 C12 109.8(5) . . ?
F14A C11 C12 108.3(3) . . ?
F14B C11 C12 109.8(4) . . ?
O5 C12 C13 128.7(3) . . ?
O5 C12 C11 114.0(3) . . ?
C13 C12 C11 117.2(3) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
O6 C14 C13 128.6(3) . . ?
O6 C14 C15 114.5(3) . . ?
C13 C14 C15 116.9(3) . . ?
F17B C15 F16B 80.6(4) . . ?
F17B C15 F18B 108.5(4) . . ?
F16B C15 F18B 123.2(5) . . ?
F18A C15 F16A 84.5(4) . . ?
F18A C15 F17A 103.3(4) . . ?
F16A C15 F17A 130.7(4) . . ?
F17B C15 C14 110.8(4) . . ?
F16B C15 C14 115.9(4) . . ?
F18B C15 C14 112.4(4) . . ?
F18A C15 C14 109.0(4) . . ?
F16A C15 C14 112.9(3) . . ?
F17A C15 C14 110.1(3) . . ?
N1 C16 C18 110.6(2) . . ?
N1 C16 C17 105.1(2) . . ?
C18 C16 C17 110.9(3) . . ?
N1 C16 C19 100.1(2) . . ?
C18 C16 C19 114.9(2) . . ?
C17 C16 C19 114.2(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 110.3(3) . . ?
N2 C19 C21 106.5(3) . . ?
C20 C19 C21 110.7(3) . . ?
N2 C19 C16 100.1(2) . . ?
C20 C19 C16 114.6(3) . . ?
C21 C19 C16 113.8(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 N2 107.6(2) . . ?
N1 C22 C23 127.6(3) . . ?
N2 C22 C23 124.8(3) . . ?
C26 C23 C24 118.9(3) . . ?
C26 C23 C22 120.7(3) . . ?
C24 C23 C22 120.4(3) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C28 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C28 C25 H25 119.9 . . ?
C27 C26 C23 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C23 C26 H26 119.6 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
O9 C28 C27 124.8(3) . . ?
O9 C28 C25 115.2(3) . . ?
C27 C28 C25 119.9(3) . . ?
O9 C29 C30 107.4(3) . . ?
O9 C29 H29A 110.2 . . ?
C30 C29 H29A 110.2 . . ?
O9 C29 H29B 110.2 . . ?
C30 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
C31 C30 C29 114.5(3) . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 113.3(3) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 114.4(4) . . ?
C33 C32 H32A 108.7 . . ?
C31 C32 H32A 108.7 . . ?
C33 C32 H32B 108.7 . . ?
C31 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C34 114.4(4) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C35 C34 C33 116.8(6) . . ?
C35 C34 H34A 108.1 . . ?
C33 C34 H34A 108.1 . . ?
C35 C34 H34B 108.1 . . ?
C33 C34 H34B 108.1 . . ?
H34A C34 H34B 107.3 . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 H35A 107.4 . . ?
C36 C35 H35A 107.4 . . ?
C34 C35 H35B 107.4 . . ?
C36 C35 H35B 107.4 . . ?
H35A C35 H35B 106.9 . . ?
C37 C36 C35 116.9(6) . . ?
C37 C36 H36A 108.1 . . ?
C35 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
C35 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C36 C37 C38 114.5(5) . . ?
C36 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 C40 110.6(3) . . ?
N3 C39 C41 105.1(3) . . ?
C40 C39 C41 110.2(3) . . ?
N3 C39 C42 99.7(2) . . ?
C40 C39 C42 116.0(3) . . ?
C41 C39 C42 114.1(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 C44 109.5(3) . . ?
N4 C42 C43 106.8(3) . . ?
C44 C42 C43 110.8(3) . . ?
N4 C42 C39 100.2(2) . . ?
C44 C42 C39 115.6(3) . . ?
C43 C42 C39 113.1(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 N4 107.4(2) . . ?
N3 C45 C46 126.3(3) . . ?
N4 C45 C46 126.1(3) . . ?
C49 C46 C47 118.8(3) . . ?
C49 C46 C45 121.5(3) . . ?
C47 C46 C45 119.6(3) . . ?
C48 C47 C46 120.6(3) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C51 120.3(3) . . ?
C47 C48 H48 119.8 . . ?
C51 C48 H48 119.8 . . ?
C50 C49 C46 120.8(3) . . ?
C50 C49 H49 119.6 . . ?
C46 C49 H49 119.6 . . ?
C49 C50 C51 119.8(3) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
O12 C51 C50 125.3(3) . . ?
O12 C51 C48 115.0(3) . . ?
C50 C51 C48 119.6(3) . . ?
O12 C52 C53 106.6(3) . . ?
O12 C52 H52A 110.4 . . ?
C53 C52 H52A 110.4 . . ?
O12 C52 H52B 110.4 . . ?
C53 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 113.6(3) . . ?
C52 C53 H53A 108.8 . . ?
C54 C53 H53A 108.8 . . ?
C52 C53 H53B 108.8 . . ?
C54 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 C55 112.4(3) . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54B 109.1 . . ?
C55 C54 H54B 109.1 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C54 117.3(4) . . ?
C56 C55 H55A 108.0 . . ?
C54 C55 H55A 108.0 . . ?
C56 C55 H55B 108.0 . . ?
C54 C55 H55B 108.0 . . ?
H55A C55 H55B 107.2 . . ?
C57 C56 C55 114.1(4) . . ?
C57 C56 H56A 108.7 . . ?
C55 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C55 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C56 C57 C58 112.6(4) . . ?
C56 C57 H57A 109.1 . . ?
C58 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
C58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.8 . . ?
C59 C58 C57 111.9(4) . . ?
C59 C58 H58A 109.2 . . ?
C57 C58 H58A 109.2 . . ?
C59 C58 H58B 109.2 . . ?
C57 C58 H58B 109.2 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 114.2(4) . . ?
C60 C59 H59A 108.7 . . ?
C58 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 C61 113.6(4) . . ?
C59 C60 H60A 108.9 . . ?
C61 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C61 C60 H60B 108.9 . . ?
H60A C60 H60B 107.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C15 F16B F17B 49.0(3) . . ?
C15 F17B F16B 50.4(3) . . ?
O7 N1 C22 126.0(2) . . ?
O7 N1 C16 119.9(2) . . ?
C22 N1 C16 112.8(2) . . ?
O8 N2 C22 125.9(3) . . ?
O8 N2 C19 122.2(2) . . ?
C22 N2 C19 111.8(2) . . ?
O10 N3 C45 126.6(2) . . ?
O10 N3 C39 119.9(2) . . ?
C45 N3 C39 112.6(2) . . ?
O11 N4 C45 126.3(3) . . ?
O11 N4 C42 121.6(3) . . ?
C45 N4 C42 112.0(2) . . ?
C2 O1 Tb1 133.64(19) . . ?
C4 O2 Tb1 133.32(19) . . ?
C7 O3 Tb1 135.24(19) . . ?
C9 O4 Tb1 133.3(2) . . ?
C12 O5 Tb1 135.3(2) . . ?
C14 O6 Tb1 132.9(2) . . ?
N1 O7 Tb1 139.32(17) . . ?
C28 O9 C29 118.3(3) . . ?
N3 O10 Tb1 135.07(17) . . ?
C51 O12 C52 118.4(3) . . ?
O3 Tb1 O7 99.75(7) . . ?
O3 Tb1 O10 88.01(7) . . ?
O7 Tb1 O10 139.26(7) . . ?
O3 Tb1 O5 140.44(7) . . ?
O7 Tb1 O5 92.65(7) . . ?
O10 Tb1 O5 106.54(7) . . ?
O3 Tb1 O1 147.53(7) . . ?
O7 Tb1 O1 76.05(7) . . ?
O10 Tb1 O1 76.39(7) . . ?
O5 Tb1 O1 71.93(7) . . ?
O3 Tb1 O4 73.08(7) . . ?
O7 Tb1 O4 73.02(7) . . ?
O10 Tb1 O4 146.08(8) . . ?
O5 Tb1 O4 75.02(7) . . ?
O1 Tb1 O4 132.97(7) . . ?
O3 Tb1 O2 75.79(7) . . ?
O7 Tb1 O2 69.39(7) . . ?
O10 Tb1 O2 74.09(7) . . ?
O5 Tb1 O2 143.20(7) . . ?
O1 Tb1 O2 72.63(7) . . ?
O4 Tb1 O2 125.30(7) . . ?
O3 Tb1 O6 76.49(7) . . ?
O7 Tb1 O6 145.86(7) . . ?
O10 Tb1 O6 74.87(7) . . ?
O5 Tb1 O6 72.47(7) . . ?
O1 Tb1 O6 124.65(7) . . ?
O4 Tb1 O6 73.48(7) . . ?
O2 Tb1 O6 138.64(7) . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR FH679                                                  #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_FH6881
_database_code_depnum_ccdc_archive 'CCDC 2298968'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 26 avril 2023                                            #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H61 F18 N4 O12 Tb'
_chemical_formula_sum            'C53 H61 F18 N4 O12 Tb'
_chemical_formula_weight         1446.97
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2458(11)
_cell_length_b                   16.2452(16)
_cell_length_c                   19.1763(17)
_cell_angle_alpha                75.757(3)
_cell_angle_beta                 81.276(3)
_cell_angle_gamma                70.425(4)
_cell_volume                     3473.8(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9815
_cell_measurement_theta_min      2.1978
_cell_measurement_theta_max      27.4874
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0038181
_diffrn_orient_matrix_UB_21      0.0033828
_diffrn_orient_matrix_UB_31      0.0867701
_diffrn_orient_matrix_UB_12      0.0340976
_diffrn_orient_matrix_UB_22      -0.0548395
_diffrn_orient_matrix_UB_32      -0.0171613
_diffrn_orient_matrix_UB_13      0.0376658
_diffrn_orient_matrix_UB_23      0.0384335
_diffrn_orient_matrix_UB_33      -0.0039389


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1460
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  0.707

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        6                                        #
# Total length of scans  [*] :   388.00 (deg.)                                 #
# Total exposition time  [*] :      2 h  9 min.                                #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     2.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    2.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  4 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  5 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7   72.0  -44.5 150.0 #
#  6 Omega   10.0  0.50    34.0   194   97.0    0.1    2.7  144.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0241
_diffrn_reflns_av_r_equivalents  0.0236
_diffrn_reflns_number            50521
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.868
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             15866
_reflns_number_gt                14586
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

Squeeze procedure was used to remove the contribution of disordered solvent
molecule(s).
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+5.2448P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15866
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.078

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4483(3) 0.3140(3) 0.64550(18) 0.0471(8) Uani 1 1 d . . . . .
C2 C 0.4251(3) 0.3622(2) 0.70818(14) 0.0313(6) Uani 1 1 d . . . . .
C3 C 0.5100(3) 0.3346(2) 0.75682(16) 0.0358(6) Uani 1 1 d . . . . .
H3 H 0.579358 0.287443 0.750338 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4944(2) 0.37535(19) 0.81473(15) 0.0308(6) Uani 1 1 d . . . . .
C5 C 0.5919(3) 0.3397(2) 0.86692(19) 0.0426(7) Uani 1 1 d . . . . .
C6 C 0.1228(3) 0.5492(3) 1.01005(17) 0.0438(8) Uani 1 1 d . . . . .
C7 C 0.1157(3) 0.5793(2) 0.92763(15) 0.0324(6) Uani 1 1 d . . . . .
C8 C 0.0275(3) 0.6569(2) 0.90192(18) 0.0395(7) Uani 1 1 d . . . . .
H8 H -0.024754 0.688637 0.935304 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0146(2) 0.68882(19) 0.82862(17) 0.0335(6) Uani 1 1 d . . . . .
C10 C -0.0862(3) 0.7737(2) 0.8039(2) 0.0527(9) Uani 1 1 d . . . . .
C11 C 0.5861(3) 0.5688(3) 0.61725(17) 0.0456(8) Uani 1 1 d . . . . .
C12 C 0.4557(2) 0.5806(2) 0.63470(14) 0.0305(6) Uani 1 1 d . . . . .
C13 C 0.3857(3) 0.6052(2) 0.57755(14) 0.0347(6) Uani 1 1 d . . . . .
H13 H 0.419192 0.615126 0.529417 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2681(2) 0.61551(18) 0.58965(14) 0.0285(5) Uani 1 1 d . . . . .
C15 C 0.1977(3) 0.6408(2) 0.52312(16) 0.0385(7) Uani 1 1 d . . . . .
C16 C 0.4209(3) 0.68894(19) 0.86474(14) 0.0314(6) Uani 1 1 d . . . . .
C17 C 0.4396(3) 0.5960(2) 0.91202(16) 0.0397(7) Uani 1 1 d . . . . .
H17A H 0.472922 0.592528 0.956405 0.060 Uiso 1 1 calc R U . . .
H17B H 0.364947 0.584018 0.924198 0.060 Uiso 1 1 calc R U . . .
H17C H 0.492951 0.551601 0.885927 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3324(3) 0.7592(2) 0.90212(17) 0.0436(7) Uani 1 1 d . . . . .
H18A H 0.361029 0.758003 0.947509 0.065 Uiso 1 1 calc R U . . .
H18B H 0.321076 0.818483 0.870650 0.065 Uiso 1 1 calc R U . . .
H18C H 0.258265 0.746279 0.912196 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5341(3) 0.7115(2) 0.83330(16) 0.0373(7) Uani 1 1 d . . . . .
C20 C 0.6373(3) 0.6297(3) 0.8219(2) 0.0524(9) Uani 1 1 d . . . . .
H20A H 0.663064 0.593110 0.868860 0.079 Uiso 1 1 calc R U . . .
H20B H 0.613765 0.594381 0.795812 0.079 Uiso 1 1 calc R U . . .
H20C H 0.701259 0.649409 0.793814 0.079 Uiso 1 1 calc R U . . .
C21 C 0.5673(4) 0.7693(3) 0.8723(2) 0.0593(10) Uani 1 1 d . . . . .
H21A H 0.588716 0.735549 0.920803 0.089 Uiso 1 1 calc R U . . .
H21B H 0.633488 0.786805 0.845323 0.089 Uiso 1 1 calc R U . . .
H21C H 0.501160 0.822945 0.876062 0.089 Uiso 1 1 calc R U . . .
C22 C 0.4075(2) 0.74770(18) 0.73968(15) 0.0284(5) Uani 1 1 d . . . . .
C23 C 0.3577(2) 0.78543(18) 0.67005(15) 0.0292(5) Uani 1 1 d . . . . .
C24 C 0.2396(3) 0.79983(19) 0.66556(16) 0.0327(6) Uani 1 1 d . . . . .
H24 H 0.193108 0.783331 0.707613 0.039 Uiso 1 1 calc R U . . .
C25 C 0.1900(3) 0.8378(2) 0.60056(17) 0.0366(6) Uani 1 1 d . . . . .
H25 H 0.109755 0.847161 0.597863 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4250(3) 0.8104(2) 0.60760(16) 0.0368(6) Uani 1 1 d . . . . .
H26 H 0.505261 0.801190 0.610064 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3754(3) 0.8483(2) 0.54245(17) 0.0405(7) Uani 1 1 d . . . . .
H27 H 0.421628 0.864628 0.500208 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2579(3) 0.8624(2) 0.53886(17) 0.0389(7) Uani 1 1 d . . . . .
C29A C 0.2655(10) 0.9295(6) 0.4113(5) 0.0762(7) Uani 0.5 1 d . . P A 1
H29A H 0.332221 0.879134 0.399089 0.091 Uiso 0.5 1 calc R U P A 1
H29B H 0.296028 0.976555 0.416937 0.091 Uiso 0.5 1 calc R U P A 1
C30A C 0.1849(11) 0.9661(6) 0.3512(5) 0.0762(7) Uani 0.5 1 d . . P A 1
H30A H 0.227372 0.988872 0.306502 0.091 Uiso 0.5 1 calc R U P A 1
H30B H 0.119358 1.017128 0.363523 0.091 Uiso 0.5 1 calc R U P A 1
C31A C 0.1354(5) 0.8956(3) 0.3366(3) 0.0762(7) Uani 0.5 1 d . . P A 1
H31A H 0.197359 0.837771 0.336996 0.091 Uiso 0.5 1 calc R U P A 1
H31B H 0.072628 0.886271 0.373723 0.091 Uiso 0.5 1 calc R U P A 1
C32A C 0.0889(5) 0.9337(3) 0.2633(3) 0.0762(7) Uani 0.5 1 d . . P A 1
H32A H 0.133916 0.974331 0.238119 0.091 Uiso 0.5 1 calc R U P A 1
H32B H 0.114711 0.882742 0.238675 0.091 Uiso 0.5 1 calc R U P A 1
C33A C -0.0253(11) 0.9793(6) 0.2452(6) 0.0762(7) Uani 0.5 1 d . . P A 1
H33A H -0.058283 1.025534 0.274623 0.091 Uiso 0.5 1 calc R U P A 1
H33B H -0.069965 0.936291 0.260831 0.091 Uiso 0.5 1 calc R U P A 1
C34A C -0.0485(11) 1.0237(6) 0.1692(5) 0.0762(7) Uani 0.5 1 d . . P A 1
H34A H -0.132326 1.052472 0.165678 0.114 Uiso 0.5 1 calc R U P A 1
H34B H -0.008386 1.068904 0.152754 0.114 Uiso 0.5 1 calc R U P A 1
H34C H -0.020137 0.979139 0.138882 0.114 Uiso 0.5 1 calc R U P A 1
C29B C 0.0922(10) 0.9272(6) 0.4696(5) 0.0762(7) Uani 0.5 1 d . . P A 2
H29C H 0.051667 0.972520 0.498942 0.091 Uiso 0.5 1 calc R U P A 2
H29D H 0.061590 0.875845 0.486510 0.091 Uiso 0.5 1 calc R U P A 2
C30B C 0.0734(11) 0.9670(6) 0.3898(5) 0.0762(7) Uani 0.5 1 d . . P A 2
H30C H 0.104489 1.018193 0.374350 0.091 Uiso 0.5 1 calc R U P A 2
H30D H -0.011144 0.990289 0.383939 0.091 Uiso 0.5 1 calc R U P A 2
C31B C 0.1354(5) 0.8956(3) 0.3366(3) 0.0762(7) Uani 0.5 1 d . . P A 2
H31C H 0.220634 0.883703 0.332130 0.091 Uiso 0.5 1 calc R U P A 2
H31D H 0.119224 0.838446 0.357631 0.091 Uiso 0.5 1 calc R U P A 2
C32B C 0.0889(5) 0.9337(3) 0.2633(3) 0.0762(7) Uani 0.5 1 d . . P A 2
H32C H 0.100091 0.886187 0.236567 0.091 Uiso 0.5 1 calc R U P A 2
H32D H 0.125738 0.978135 0.234261 0.091 Uiso 0.5 1 calc R U P A 2
C33B C -0.0417(10) 0.9781(6) 0.2838(6) 0.0762(7) Uani 0.5 1 d . . P A 2
H33C H -0.072330 0.933347 0.318396 0.091 Uiso 0.5 1 calc R U P A 2
H33D H -0.049283 1.026988 0.308253 0.091 Uiso 0.5 1 calc R U P A 2
C34B C -0.1166(11) 1.0166(6) 0.2180(5) 0.0762(7) Uani 0.5 1 d . . P A 2
H34D H -0.197776 1.043606 0.234348 0.114 Uiso 0.5 1 calc R U P A 2
H34E H -0.088111 1.062086 0.183960 0.114 Uiso 0.5 1 calc R U P A 2
H34F H -0.111177 0.968372 0.194112 0.114 Uiso 0.5 1 calc R U P A 2
C35 C -0.0152(2) 0.44120(19) 0.72164(16) 0.0325(6) Uani 1 1 d . . . . .
C36 C -0.0279(3) 0.5304(2) 0.67074(19) 0.0431(7) Uani 1 1 d . . . . .
H36A H -0.097773 0.547793 0.644655 0.065 Uiso 1 1 calc R U . . .
H36B H -0.034708 0.575530 0.698323 0.065 Uiso 1 1 calc R U . . .
H36C H 0.040496 0.525854 0.636194 0.065 Uiso 1 1 calc R U . . .
C37 C -0.1171(3) 0.4482(2) 0.7789(2) 0.0452(8) Uani 1 1 d . . . . .
H37A H -0.189824 0.466878 0.755517 0.068 Uiso 1 1 calc R U . . .
H37B H -0.107486 0.389963 0.811686 0.068 Uiso 1 1 calc R U . . .
H37C H -0.119354 0.492432 0.806339 0.068 Uiso 1 1 calc R U . . .
C38 C 0.0122(3) 0.3603(2) 0.6851(2) 0.0438(8) Uani 1 1 d . . . . .
C39 C 0.0822(4) 0.3705(3) 0.6124(2) 0.0664(12) Uani 1 1 d . . . . .
H39A H 0.033059 0.416452 0.576678 0.100 Uiso 1 1 calc R U . . .
H39B H 0.149426 0.387995 0.617056 0.100 Uiso 1 1 calc R U . . .
H39C H 0.108927 0.313438 0.596636 0.100 Uiso 1 1 calc R U . . .
C40 C -0.0918(4) 0.3314(3) 0.6799(3) 0.0698(13) Uani 1 1 d . . . . .
H40A H -0.144118 0.377752 0.646068 0.105 Uiso 1 1 calc R U . . .
H40B H -0.064960 0.275344 0.662674 0.105 Uiso 1 1 calc R U . . .
H40C H -0.133446 0.322442 0.727603 0.105 Uiso 1 1 calc R U . . .
C41 C 0.1423(2) 0.32517(19) 0.77613(16) 0.0312(6) Uani 1 1 d . . . . .
C42 C 0.2336(2) 0.27389(19) 0.82491(16) 0.0318(6) Uani 1 1 d . . . . .
C43 C 0.3142(3) 0.1952(2) 0.81113(17) 0.0387(7) Uani 1 1 d . . . . .
H43 H 0.307997 0.173802 0.770495 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4035(3) 0.1472(2) 0.85537(18) 0.0404(7) Uani 1 1 d . . . . .
H44 H 0.458680 0.093821 0.844813 0.048 Uiso 1 1 calc R U . . .
C45 C 0.2424(3) 0.3039(2) 0.88543(15) 0.0332(6) Uani 1 1 d . . . . .
H45 H 0.188014 0.357918 0.895499 0.040 Uiso 1 1 calc R U . . .
C46 C 0.3298(3) 0.2553(2) 0.93056(16) 0.0390(7) Uani 1 1 d . . . . .
H46 H 0.333978 0.275031 0.972511 0.047 Uiso 1 1 calc R U . . .
C47 C 0.4122(3) 0.1775(2) 0.91523(16) 0.0389(7) Uani 1 1 d . . . . .
C48 C 0.5928(3) 0.0632(2) 0.94201(19) 0.0474(8) Uani 1 1 d . . . . .
H48A H 0.627198 0.082734 0.893128 0.057 Uiso 1 1 calc R U . . .
H48B H 0.565711 0.012360 0.941641 0.057 Uiso 1 1 calc R U . . .
C49 C 0.6821(3) 0.0354(2) 0.9966(2) 0.0479(8) Uani 1 1 d . . . . .
H49A H 0.645145 0.020319 1.045609 0.057 Uiso 1 1 calc R U . . .
H49B H 0.711244 0.085853 0.994788 0.057 Uiso 1 1 calc R U . . .
C50 C 0.7839(3) -0.0453(3) 0.9818(2) 0.0499(8) Uani 1 1 d . . . . .
H50A H 0.754114 -0.095444 0.983456 0.060 Uiso 1 1 calc R U . . .
H50B H 0.820027 -0.030007 0.932606 0.060 Uiso 1 1 calc R U . . .
C51 C 0.8761(3) -0.0756(2) 1.03552(19) 0.0458(8) Uani 1 1 d . . . . .
H51A H 0.909293 -0.026678 1.031592 0.055 Uiso 1 1 calc R U . . .
H51B H 0.838750 -0.086912 1.084937 0.055 Uiso 1 1 calc R U . . .
C52 C 0.9738(3) -0.1591(3) 1.0245(2) 0.0565(10) Uani 1 1 d . . . . .
H52A H 1.009873 -0.148199 0.974662 0.068 Uiso 1 1 calc R U . . .
H52B H 0.940767 -0.208322 1.029538 0.068 Uiso 1 1 calc R U . . .
C53 C 1.0677(4) -0.1883(3) 1.0771(3) 0.0673(12) Uani 1 1 d . . . . .
H53A H 1.127892 -0.242444 1.066954 0.101 Uiso 1 1 calc R U . . .
H53B H 1.102407 -0.140599 1.071618 0.101 Uiso 1 1 calc R U . . .
H53C H 1.033225 -0.200789 1.126554 0.101 Uiso 1 1 calc R U . . .
F1 F 0.3614(2) 0.2871(2) 0.63937(15) 0.0762(8) Uani 1 1 d . . . . .
F2 F 0.5408(3) 0.2429(3) 0.6511(2) 0.1180(15) Uani 1 1 d . . . . .
F3 F 0.4656(4) 0.3667(3) 0.58546(14) 0.1248(16) Uani 1 1 d . . . . .
F4 F 0.6645(2) 0.25994(17) 0.86090(16) 0.0816(9) Uani 1 1 d . . . . .
F5 F 0.5488(2) 0.33222(19) 0.93464(12) 0.0705(7) Uani 1 1 d . . . . .
F6 F 0.6532(2) 0.39506(18) 0.85654(15) 0.0712(7) Uani 1 1 d . . . . .
F7 F 0.1978(3) 0.5778(2) 1.03142(12) 0.0788(9) Uani 1 1 d . . . . .
F8 F 0.0227(2) 0.5758(2) 1.04714(12) 0.0896(10) Uani 1 1 d . . . . .
F9 F 0.1607(3) 0.46150(19) 1.03039(12) 0.0786(8) Uani 1 1 d . . . . .
F10 F -0.1500(2) 0.80940(19) 0.85636(17) 0.0863(9) Uani 1 1 d . . . . .
F11 F -0.1574(2) 0.75645(18) 0.76805(16) 0.0734(7) Uani 1 1 d . . . . .
F12 F -0.0465(2) 0.83430(16) 0.7573(2) 0.0908(10) Uani 1 1 d . . . . .
F13 F 0.6240(2) 0.6075(2) 0.65681(15) 0.0785(8) Uani 1 1 d . . . . .
F14 F 0.6467(2) 0.4852(2) 0.6322(2) 0.1116(13) Uani 1 1 d . . . . .
F15 F 0.6137(2) 0.6025(3) 0.55067(13) 0.1125(14) Uani 1 1 d . . . . .
F16 F 0.1775(2) 0.56931(16) 0.51292(11) 0.0593(6) Uani 1 1 d . . . . .
F17 F 0.0947(2) 0.70011(17) 0.53190(12) 0.0644(7) Uani 1 1 d . . . . .
F18 F 0.2502(2) 0.67392(19) 0.46279(10) 0.0664(7) Uani 1 1 d . . . . .
N1 N 0.3699(2) 0.69581(15) 0.79637(12) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.5012(2) 0.76287(18) 0.75913(13) 0.0352(5) Uani 1 1 d . . . . .
N3 N 0.0913(2) 0.41252(15) 0.76258(13) 0.0283(5) Uani 1 1 d . . . . .
N4 N 0.0922(2) 0.28919(17) 0.73694(16) 0.0396(6) Uani 1 1 d . . . . .
O1 O 0.33068(17) 0.42357(13) 0.70689(10) 0.0303(4) Uani 1 1 d . . . . .
O2 O 0.41279(16) 0.44014(13) 0.83028(10) 0.0294(4) Uani 1 1 d . . . . .
O3 O 0.19337(16) 0.53029(13) 0.89277(9) 0.0288(4) Uani 1 1 d . . . . .
O4 O 0.07475(16) 0.65694(13) 0.77730(11) 0.0308(4) Uani 1 1 d . . . . .
O5 O 0.42679(16) 0.56438(13) 0.70075(9) 0.0290(4) Uani 1 1 d . . . . .
O6 O 0.20871(16) 0.60494(13) 0.64846(10) 0.0288(4) Uani 1 1 d . . . . .
O7 O 0.28243(17) 0.66558(13) 0.79971(10) 0.0294(4) Uani 1 1 d . . . . .
O8 O 0.5641(2) 0.80651(19) 0.71816(13) 0.0520(6) Uani 1 1 d . . . . .
O9 O 0.2078(2) 0.90032(17) 0.47549(13) 0.0512(6) Uani 1 1 d . . . . .
O10 O 0.11426(16) 0.47019(13) 0.79019(10) 0.0289(4) Uani 1 1 d . . . . .
O11 O 0.1163(2) 0.20686(16) 0.73768(17) 0.0580(7) Uani 1 1 d . . . . .
O12 O 0.4968(2) 0.13576(16) 0.96205(12) 0.0485(6) Uani 1 1 d . . . . .
Tb1 Tb 0.25468(2) 0.54426(2) 0.76829(2) 0.02498(4) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F3 1.291(5) . ?
C1 F1 1.307(4) . ?
C1 F2 1.314(5) . ?
C1 C2 1.533(4) . ?
C2 O1 1.247(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 O2 1.247(3) . ?
C4 C5 1.541(4) . ?
C5 F6 1.316(4) . ?
C5 F5 1.318(4) . ?
C5 F4 1.324(4) . ?
C6 F7 1.311(4) . ?
C6 F8 1.315(4) . ?
C6 F9 1.318(5) . ?
C6 C7 1.542(4) . ?
C7 O3 1.243(3) . ?
C7 C8 1.394(5) . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 O4 1.247(4) . ?
C9 C10 1.538(4) . ?
C10 F10 1.306(5) . ?
C10 F11 1.324(5) . ?
C10 F12 1.326(5) . ?
C11 F14 1.295(5) . ?
C11 F15 1.301(4) . ?
C11 F13 1.313(4) . ?
C11 C12 1.537(4) . ?
C12 O5 1.249(3) . ?
C12 C13 1.391(4) . ?
C13 C14 1.382(4) . ?
C13 H13 0.9500 . ?
C14 O6 1.253(3) . ?
C14 C15 1.543(4) . ?
C15 F18 1.319(4) . ?
C15 F17 1.322(4) . ?
C15 F16 1.329(4) . ?
C16 N1 1.501(3) . ?
C16 C17 1.520(4) . ?
C16 C18 1.526(4) . ?
C16 C19 1.548(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N2 1.499(4) . ?
C19 C21 1.518(4) . ?
C19 C20 1.531(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N1 1.327(3) . ?
C22 N2 1.372(4) . ?
C22 C23 1.457(4) . ?
C23 C24 1.399(4) . ?
C23 C26 1.401(4) . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C28 1.394(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(5) . ?
C27 H27 0.9500 . ?
C28 O9 1.355(4) . ?
C29A O9 1.382(11) . ?
C29A C30A 1.507(11) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.559(10) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.503(6) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.398(12) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.483(12) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C29B O9 1.349(11) . ?
C29B C30B 1.526(12) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.650(11) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.503(6) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.552(13) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.549(12) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 N3 1.503(3) . ?
C35 C36 1.509(4) . ?
C35 C37 1.525(4) . ?
C35 C38 1.555(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N4 1.502(4) . ?
C38 C40 1.522(5) . ?
C38 C39 1.525(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N3 1.321(4) . ?
C41 N4 1.370(4) . ?
C41 C42 1.459(4) . ?
C42 C43 1.386(4) . ?
C42 C45 1.396(4) . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 C47 1.386(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.393(4) . ?
C46 H46 0.9500 . ?
C47 O12 1.361(4) . ?
C48 O12 1.440(4) . ?
C48 C49 1.509(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.528(5) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.519(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.514(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.521(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N1 O7 1.307(3) . ?
N2 O8 1.273(3) . ?
N3 O10 1.305(3) . ?
N4 O11 1.266(3) . ?
O1 Tb1 2.3827(19) . ?
O2 Tb1 2.3531(19) . ?
O3 Tb1 2.3701(18) . ?
O4 Tb1 2.3607(19) . ?
O5 Tb1 2.3774(19) . ?
O6 Tb1 2.3399(18) . ?
O7 Tb1 2.3363(19) . ?
O10 Tb1 2.3453(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 C1 F1 107.9(4) . . ?
F3 C1 F2 106.2(4) . . ?
F1 C1 F2 106.3(3) . . ?
F3 C1 C2 110.1(3) . . ?
F1 C1 C2 112.3(3) . . ?
F2 C1 C2 113.6(3) . . ?
O1 C2 C3 128.9(3) . . ?
O1 C2 C1 113.5(3) . . ?
C3 C2 C1 117.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
O2 C4 C3 129.1(3) . . ?
O2 C4 C5 113.6(3) . . ?
C3 C4 C5 117.3(3) . . ?
F6 C5 F5 106.6(3) . . ?
F6 C5 F4 107.9(3) . . ?
F5 C5 F4 106.5(3) . . ?
F6 C5 C4 110.7(3) . . ?
F5 C5 C4 111.2(3) . . ?
F4 C5 C4 113.6(3) . . ?
F7 C6 F8 108.4(3) . . ?
F7 C6 F9 105.4(3) . . ?
F8 C6 F9 106.2(3) . . ?
F7 C6 C7 110.9(3) . . ?
F8 C6 C7 113.8(3) . . ?
F9 C6 C7 111.6(3) . . ?
O3 C7 C8 128.7(3) . . ?
O3 C7 C6 113.8(3) . . ?
C8 C7 C6 117.4(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
O4 C9 C8 128.4(3) . . ?
O4 C9 C10 112.8(3) . . ?
C8 C9 C10 118.8(3) . . ?
F10 C10 F11 106.4(3) . . ?
F10 C10 F12 109.4(3) . . ?
F11 C10 F12 105.1(4) . . ?
F10 C10 C9 114.3(4) . . ?
F11 C10 C9 110.7(3) . . ?
F12 C10 C9 110.5(3) . . ?
F14 C11 F15 108.7(4) . . ?
F14 C11 F13 105.4(3) . . ?
F15 C11 F13 105.5(3) . . ?
F14 C11 C12 110.7(3) . . ?
F15 C11 C12 114.3(3) . . ?
F13 C11 C12 111.7(3) . . ?
O5 C12 C13 128.1(3) . . ?
O5 C12 C11 113.6(2) . . ?
C13 C12 C11 118.3(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
O6 C14 C13 128.9(2) . . ?
O6 C14 C15 113.5(2) . . ?
C13 C14 C15 117.6(2) . . ?
F18 C15 F17 107.4(3) . . ?
F18 C15 F16 107.3(3) . . ?
F17 C15 F16 106.3(3) . . ?
F18 C15 C14 113.7(3) . . ?
F17 C15 C14 111.7(2) . . ?
F16 C15 C14 110.1(2) . . ?
N1 C16 C17 110.4(2) . . ?
N1 C16 C18 105.6(2) . . ?
C17 C16 C18 110.7(3) . . ?
N1 C16 C19 100.2(2) . . ?
C17 C16 C19 114.6(3) . . ?
C18 C16 C19 114.4(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C21 109.7(3) . . ?
N2 C19 C20 105.5(3) . . ?
C21 C19 C20 111.3(3) . . ?
N2 C19 C16 100.7(2) . . ?
C21 C19 C16 115.0(3) . . ?
C20 C19 C16 113.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 N2 107.3(2) . . ?
N1 C22 C23 127.4(2) . . ?
N2 C22 C23 125.2(2) . . ?
C24 C23 C26 119.1(3) . . ?
C24 C23 C22 119.6(3) . . ?
C26 C23 C22 121.3(3) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C28 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C28 C25 H25 120.1 . . ?
C27 C26 C23 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C23 C26 H26 119.8 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
O9 C28 C27 120.5(3) . . ?
O9 C28 C25 119.2(3) . . ?
C27 C28 C25 120.3(3) . . ?
O9 C29A C30A 110.6(9) . . ?
O9 C29A H29A 109.5 . . ?
C30A C29A H29A 109.5 . . ?
O9 C29A H29B 109.5 . . ?
C30A C29A H29B 109.5 . . ?
H29A C29A H29B 108.1 . . ?
C29A C30A C31A 113.3(7) . . ?
C29A C30A H30A 108.9 . . ?
C31A C30A H30A 108.9 . . ?
C29A C30A H30B 108.9 . . ?
C31A C30A H30B 108.9 . . ?
H30A C30A H30B 107.7 . . ?
C32A C31A C30A 105.6(5) . . ?
C32A C31A H31A 110.6 . . ?
C30A C31A H31A 110.6 . . ?
C32A C31A H31B 110.6 . . ?
C30A C31A H31B 110.6 . . ?
H31A C31A H31B 108.7 . . ?
C33A C32A C31A 129.3(7) . . ?
C33A C32A H32A 105.0 . . ?
C31A C32A H32A 105.0 . . ?
C33A C32A H32B 105.0 . . ?
C31A C32A H32B 105.0 . . ?
H32A C32A H32B 105.8 . . ?
C32A C33A C34A 119.7(11) . . ?
C32A C33A H33A 107.4 . . ?
C34A C33A H33A 107.4 . . ?
C32A C33A H33B 107.4 . . ?
C34A C33A H33B 107.4 . . ?
H33A C33A H33B 106.9 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
O9 C29B C30B 106.7(9) . . ?
O9 C29B H29C 110.4 . . ?
C30B C29B H29C 110.4 . . ?
O9 C29B H29D 110.4 . . ?
C30B C29B H29D 110.4 . . ?
H29C C29B H29D 108.6 . . ?
C29B C30B C31B 114.0(7) . . ?
C29B C30B H30C 108.8 . . ?
C31B C30B H30C 108.8 . . ?
C29B C30B H30D 108.8 . . ?
C31B C30B H30D 108.8 . . ?
H30C C30B H30D 107.7 . . ?
C32B C31B C30B 109.7(4) . . ?
C32B C31B H31C 109.7 . . ?
C30B C31B H31C 109.7 . . ?
C32B C31B H31D 109.7 . . ?
C30B C31B H31D 109.7 . . ?
H31C C31B H31D 108.2 . . ?
C31B C32B C33B 101.2(5) . . ?
C31B C32B H32C 111.5 . . ?
C33B C32B H32C 111.5 . . ?
C31B C32B H32D 111.5 . . ?
C33B C32B H32D 111.5 . . ?
H32C C32B H32D 109.3 . . ?
C34B C33B C32B 113.4(9) . . ?
C34B C33B H33C 108.9 . . ?
C32B C33B H33C 108.9 . . ?
C34B C33B H33D 108.9 . . ?
C32B C33B H33D 108.9 . . ?
H33C C33B H33D 107.7 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N3 C35 C36 110.8(2) . . ?
N3 C35 C37 105.4(2) . . ?
C36 C35 C37 110.4(3) . . ?
N3 C35 C38 99.8(2) . . ?
C36 C35 C38 115.5(3) . . ?
C37 C35 C38 114.0(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C40 109.4(3) . . ?
N4 C38 C39 106.7(3) . . ?
C40 C38 C39 110.7(3) . . ?
N4 C38 C35 100.2(2) . . ?
C40 C38 C35 115.3(3) . . ?
C39 C38 C35 113.6(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 N4 107.7(2) . . ?
N3 C41 C42 127.4(3) . . ?
N4 C41 C42 124.9(3) . . ?
C43 C42 C45 118.9(3) . . ?
C43 C42 C41 120.4(3) . . ?
C45 C42 C41 120.7(3) . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C47 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C47 C44 H44 120.2 . . ?
C46 C45 C42 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C42 C45 H45 120.0 . . ?
C45 C46 C47 120.6(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
O12 C47 C44 124.4(3) . . ?
O12 C47 C46 116.0(3) . . ?
C44 C47 C46 119.6(3) . . ?
O12 C48 C49 107.9(3) . . ?
O12 C48 H48A 110.1 . . ?
C49 C48 H48A 110.1 . . ?
O12 C48 H48B 110.1 . . ?
C49 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C48 C49 C50 111.3(3) . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49B 109.4 . . ?
C50 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C49 113.0(3) . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 C50 113.6(3) . . ?
C52 C51 H51A 108.8 . . ?
C50 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C50 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 C53 113.8(4) . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O7 N1 C22 126.4(2) . . ?
O7 N1 C16 119.3(2) . . ?
C22 N1 C16 113.1(2) . . ?
O8 N2 C22 126.0(2) . . ?
O8 N2 C19 121.3(2) . . ?
C22 N2 C19 112.2(2) . . ?
O10 N3 C41 126.2(2) . . ?
O10 N3 C35 119.6(2) . . ?
C41 N3 C35 113.3(2) . . ?
O11 N4 C41 125.9(3) . . ?
O11 N4 C38 122.1(3) . . ?
C41 N4 C38 111.7(2) . . ?
C2 O1 Tb1 132.44(18) . . ?
C4 O2 Tb1 133.52(17) . . ?
C7 O3 Tb1 133.03(18) . . ?
C9 O4 Tb1 133.46(19) . . ?
C12 O5 Tb1 133.31(18) . . ?
C14 O6 Tb1 133.85(17) . . ?
N1 O7 Tb1 135.89(16) . . ?
C29B O9 C28 123.8(5) . . ?
C28 O9 C29A 124.4(5) . . ?
N3 O10 Tb1 136.55(16) . . ?
C47 O12 C48 117.3(3) . . ?
O7 Tb1 O6 100.87(7) . . ?
O7 Tb1 O10 138.22(7) . . ?
O6 Tb1 O10 91.87(7) . . ?
O7 Tb1 O2 93.23(7) . . ?
O6 Tb1 O2 137.54(7) . . ?
O10 Tb1 O2 103.77(7) . . ?
O7 Tb1 O4 70.08(7) . . ?
O6 Tb1 O4 76.02(7) . . ?
O10 Tb1 O4 74.87(7) . . ?
O2 Tb1 O4 145.97(7) . . ?
O7 Tb1 O3 75.43(7) . . ?
O6 Tb1 O3 148.46(7) . . ?
O10 Tb1 O3 73.28(7) . . ?
O2 Tb1 O3 73.84(6) . . ?
O4 Tb1 O3 73.32(7) . . ?
O7 Tb1 O5 73.74(7) . . ?
O6 Tb1 O5 73.03(6) . . ?
O10 Tb1 O5 147.65(7) . . ?
O2 Tb1 O5 72.95(7) . . ?
O4 Tb1 O5 126.01(7) . . ?
O3 Tb1 O5 132.63(6) . . ?
O7 Tb1 O1 147.66(7) . . ?
O6 Tb1 O1 74.12(7) . . ?
O10 Tb1 O1 74.10(7) . . ?
O2 Tb1 O1 72.80(7) . . ?
O4 Tb1 O1 135.63(7) . . ?
O3 Tb1 O1 125.22(7) . . ?
O5 Tb1 O1 74.29(7) . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................



# ............... End of .FAB file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR FH6881                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
####################################################################### 
# 
# 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_FH6883
_database_code_depnum_ccdc_archive 'CCDC 2298967'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2023-10-03 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 04 avril 2023                                            #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C77 H109 F18 N4 O12 Tb'
_chemical_formula_sum            'C77 H109 F18 N4 O12 Tb'
_chemical_formula_weight         1783.60
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1749(13)
_cell_length_b                   19.0492(19)
_cell_length_c                   19.101(2)
_cell_angle_alpha                82.310(4)
_cell_angle_beta                 76.509(4)
_cell_angle_gamma                81.629(4)
_cell_volume                     4238.8(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.2472
_cell_measurement_theta_max      27.4337
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0288910
_diffrn_orient_matrix_UB_21      -0.0765470
_diffrn_orient_matrix_UB_31      0.0232906
_diffrn_orient_matrix_UB_12      -0.0156652
_diffrn_orient_matrix_UB_22      -0.0138127
_diffrn_orient_matrix_UB_32      -0.0490910
_diffrn_orient_matrix_UB_13      0.0451891
_diffrn_orient_matrix_UB_23      0.0254647
_diffrn_orient_matrix_UB_33      -0.0154801


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1844
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_T_max  0.894

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        6                                        #
# Total number of frames [*] :      388                                        #
# Total length of scans  [*] :   388.00 (deg.)                                 #
# Rotation speed         [*] :    15.00 sec./deg.                              #
# Total exposition time  [*] :      1 h    37 min.                             #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     2.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    2.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega   15.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#  4 Omega   15.0  1.00    34.0    97   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  5 Omega   15.0  1.00    34.0    97   97.0    0.1    2.7  144.0  -44.5 150.0 #
#  6 Omega   15.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0368
_diffrn_reflns_av_r_equivalents  0.0383
_diffrn_reflns_number            66658
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.933
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             19411
_reflns_number_gt                17136
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+0.8754P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19411
_refine_ls_number_parameters     958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.1039
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.603
_refine_diff_density_min         -2.217
_refine_diff_density_rms         0.079

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5297(3) 0.16399(18) 0.36130(17) 0.0390(7) Uani 1 1 d . . . . .
C2 C 0.5975(2) 0.21264(15) 0.38794(14) 0.0268(5) Uani 1 1 d . . . . .
C3 C 0.6081(2) 0.28033(15) 0.35124(15) 0.0315(6) Uani 1 1 d . . . . .
H3 H 0.573156 0.294912 0.311247 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6693(2) 0.32690(14) 0.37237(15) 0.0292(6) Uani 1 1 d . . . . .
C5 C 0.6755(3) 0.40072(16) 0.32924(18) 0.0422(7) Uani 1 1 d . . . . .
C6 C 0.8414(3) -0.01886(18) 0.5406(2) 0.0516(9) Uani 1 1 d . . . . .
C7 C 0.8327(2) 0.05846(15) 0.55889(17) 0.0335(6) Uani 1 1 d . . . . .
C8 C 0.8708(3) 0.06818(18) 0.61948(18) 0.0418(7) Uani 1 1 d . . . . .
H8 H 0.901208 0.027852 0.646975 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8655(2) 0.13583(19) 0.64078(14) 0.0345(7) Uani 1 1 d . . . . .
C10 C 0.9115(3) 0.1433(3) 0.70720(19) 0.0599(11) Uani 1 1 d . . . . .
C11 C 0.7095(3) 0.44642(15) 0.60669(16) 0.0337(6) Uani 1 1 d . . . . .
C12 C 0.6568(2) 0.38766(14) 0.58280(14) 0.0281(6) Uani 1 1 d . . . . .
C13 C 0.5450(2) 0.40180(15) 0.57601(16) 0.0319(6) Uani 1 1 d . . . . .
H13 H 0.503847 0.446981 0.586089 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4914(2) 0.35092(14) 0.55464(14) 0.0272(5) Uani 1 1 d . . . . .
C15 C 0.3673(3) 0.37054(16) 0.54816(18) 0.0384(7) Uani 1 1 d . . . . .
C16 C 1.0555(2) 0.30549(17) 0.43537(17) 0.0370(7) Uani 1 1 d . . . . .
C17 C 1.0081(3) 0.3319(2) 0.5093(2) 0.0503(9) Uani 1 1 d . . . . .
H17A H 1.065234 0.355701 0.522624 0.076 Uiso 1 1 calc R U . . .
H17B H 0.939562 0.365621 0.507778 0.076 Uiso 1 1 calc R U . . .
H17C H 0.988831 0.291279 0.545318 0.076 Uiso 1 1 calc R U . . .
C18 C 1.1572(3) 0.24931(19) 0.4380(2) 0.0452(8) Uani 1 1 d . . . . .
H18A H 1.216770 0.270134 0.452109 0.068 Uiso 1 1 calc R U . . .
H18B H 1.133722 0.209149 0.473478 0.068 Uiso 1 1 calc R U . . .
H18C H 1.186544 0.232417 0.390130 0.068 Uiso 1 1 calc R U . . .
C19 C 1.0736(3) 0.36470(18) 0.3709(2) 0.0479(9) Uani 1 1 d . . . . .
C20 C 0.9890(4) 0.4319(2) 0.3827(3) 0.0710(13) Uani 1 1 d . . . . .
H20A H 1.005531 0.456680 0.420148 0.107 Uiso 1 1 calc R U . . .
H20B H 0.995606 0.463476 0.337372 0.107 Uiso 1 1 calc R U . . .
H20C H 0.911497 0.418612 0.398142 0.107 Uiso 1 1 calc R U . . .
C21 C 1.1949(3) 0.3840(2) 0.3472(2) 0.0641(12) Uani 1 1 d . . . . .
H21A H 1.212813 0.407221 0.385301 0.096 Uiso 1 1 calc R U . . .
H21B H 1.247962 0.340602 0.338463 0.096 Uiso 1 1 calc R U . . .
H21C H 1.201939 0.416683 0.302579 0.096 Uiso 1 1 calc R U . . .
C22 C 0.9764(2) 0.27647(14) 0.34265(15) 0.0303(6) Uani 1 1 d . . . . .
C23 C 0.9247(2) 0.23583(15) 0.30244(14) 0.0277(6) Uani 1 1 d . . . . .
C24 C 0.8989(2) 0.16684(14) 0.33023(14) 0.0257(5) Uani 1 1 d . . . . .
H24 H 0.915912 0.146606 0.375276 0.031 Uiso 1 1 calc R U . . .
C25 C 0.8493(2) 0.12821(16) 0.29282(15) 0.0320(6) Uani 1 1 d . . . . .
H25 H 0.832119 0.081483 0.312126 0.038 Uiso 1 1 calc R U . . .
C26 C 0.9012(3) 0.26348(17) 0.23525(15) 0.0385(7) Uani 1 1 d . . . . .
H26 H 0.919904 0.309715 0.215048 0.046 Uiso 1 1 calc R U . . .
C27 C 0.8515(3) 0.2247(2) 0.19792(15) 0.0430(8) Uani 1 1 d . . . . .
H27 H 0.836069 0.244310 0.152327 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8241(2) 0.15742(19) 0.22641(15) 0.0385(7) Uani 1 1 d . . . . .
O12A O 0.772(9) 0.115(6) 0.195(5) 0.0355(2) Uani 0.5 1 d . . P A 1
C29A C 0.7627(5) 0.1214(4) 0.1220(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H29A H 0.833245 0.138201 0.091303 0.043 Uiso 0.5 1 calc R U P A 1
H29B H 0.699244 0.158843 0.115811 0.043 Uiso 0.5 1 calc R U P A 1
C30A C 0.7430(5) 0.0552(3) 0.0936(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H30A H 0.796885 0.015242 0.108984 0.043 Uiso 0.5 1 calc R U P A 1
H30B H 0.763281 0.062584 0.040110 0.043 Uiso 0.5 1 calc R U P A 1
C31A C 0.6251(6) 0.0318(4) 0.1157(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H31A H 0.572890 0.064955 0.090407 0.043 Uiso 0.5 1 calc R U P A 1
H31B H 0.596195 0.033448 0.168415 0.043 Uiso 0.5 1 calc R U P A 1
C32A C 0.6277(5) -0.0448(3) 0.0964(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H32A H 0.672251 -0.047750 0.046218 0.043 Uiso 0.5 1 calc R U P A 1
H32B H 0.669455 -0.077894 0.128523 0.043 Uiso 0.5 1 calc R U P A 1
C33A C 0.5135(6) -0.0715(4) 0.1020(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H33A H 0.469524 -0.071693 0.152649 0.043 Uiso 0.5 1 calc R U P A 1
H33B H 0.469728 -0.038430 0.071080 0.043 Uiso 0.5 1 calc R U P A 1
C34A C 0.5281(5) -0.1462(3) 0.0788(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H34A H 0.567805 -0.179325 0.111941 0.043 Uiso 0.5 1 calc R U P A 1
H34B H 0.577388 -0.146307 0.029626 0.043 Uiso 0.5 1 calc R U P A 1
C35A C 0.4169(6) -0.1741(4) 0.0782(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H35A H 0.372267 -0.181287 0.128510 0.043 Uiso 0.5 1 calc R U P A 1
H35B H 0.371593 -0.137936 0.050805 0.043 Uiso 0.5 1 calc R U P A 1
C36A C 0.4363(5) -0.2438(3) 0.0445(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H36A H 0.476546 -0.280896 0.074058 0.043 Uiso 0.5 1 calc R U P A 1
H36B H 0.485966 -0.237588 -0.004462 0.043 Uiso 0.5 1 calc R U P A 1
C37A C 0.3245(6) -0.2696(4) 0.0384(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H37A H 0.282753 -0.286168 0.087412 0.043 Uiso 0.5 1 calc R U P A 1
H37B H 0.276226 -0.228785 0.018815 0.043 Uiso 0.5 1 calc R U P A 1
C38A C 0.3436(5) -0.3296(3) -0.0099(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H38A H 0.388674 -0.371278 0.011034 0.043 Uiso 0.5 1 calc R U P A 1
H38B H 0.388506 -0.313863 -0.058193 0.043 Uiso 0.5 1 calc R U P A 1
C39A C 0.2319(6) -0.3528(4) -0.0187(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H39A H 0.188897 -0.370815 0.029415 0.043 Uiso 0.5 1 calc R U P A 1
H39B H 0.185162 -0.310579 -0.037129 0.043 Uiso 0.5 1 calc R U P A 1
C40A C 0.2495(5) -0.4102(4) -0.0696(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H40A H 0.293517 -0.453117 -0.050062 0.043 Uiso 0.5 1 calc R U P A 1
H40B H 0.295583 -0.392964 -0.117106 0.043 Uiso 0.5 1 calc R U P A 1
C41A C 0.1392(6) -0.4312(4) -0.0813(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H41A H 0.090594 -0.445356 -0.033640 0.043 Uiso 0.5 1 calc R U P A 1
H41B H 0.097732 -0.389268 -0.104352 0.043 Uiso 0.5 1 calc R U P A 1
C42A C 0.1592(5) -0.4919(4) -0.1279(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H42A H 0.197407 -0.534267 -0.103317 0.043 Uiso 0.5 1 calc R U P A 1
H42B H 0.211882 -0.478541 -0.174203 0.043 Uiso 0.5 1 calc R U P A 1
C43A C 0.0531(6) -0.5125(4) -0.1447(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H43A H 0.000885 -0.526947 -0.098591 0.043 Uiso 0.5 1 calc R U P A 1
H43B H 0.014049 -0.470099 -0.168745 0.043 Uiso 0.5 1 calc R U P A 1
C44A C 0.0767(5) -0.5724(4) -0.1924(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H44A H 0.117578 -0.614208 -0.168804 0.043 Uiso 0.5 1 calc R U P A 1
H44B H 0.127680 -0.557326 -0.238818 0.043 Uiso 0.5 1 calc R U P A 1
C45A C -0.0281(6) -0.5950(4) -0.2085(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H45A H -0.069194 -0.553201 -0.232132 0.043 Uiso 0.5 1 calc R U P A 1
H45B H -0.079108 -0.610260 -0.162197 0.043 Uiso 0.5 1 calc R U P A 1
C46A C -0.0029(5) -0.6551(3) -0.2567(3) 0.0355(2) Uani 0.5 1 d . . P A 1
H46A H -0.074337 -0.666938 -0.264848 0.053 Uiso 0.5 1 calc R U P A 1
H46B H 0.045935 -0.640071 -0.303274 0.053 Uiso 0.5 1 calc R U P A 1
H46C H 0.036009 -0.697200 -0.233253 0.053 Uiso 0.5 1 calc R U P A 1
O12B O 0.772(9) 0.115(6) 0.195(5) 0.0355(2) Uani 0.5 1 d . . P A 2
C29B C 0.7246(5) 0.1631(4) 0.1343(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H29C H 0.697996 0.212025 0.148036 0.043 Uiso 0.5 1 calc R U P A 2
H29D H 0.782913 0.165580 0.088514 0.043 Uiso 0.5 1 calc R U P A 2
C30B C 0.6273(5) 0.1267(3) 0.1269(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H30C H 0.590066 0.155847 0.090096 0.043 Uiso 0.5 1 calc R U P A 2
H30D H 0.570874 0.125913 0.173591 0.043 Uiso 0.5 1 calc R U P A 2
C31B C 0.6569(6) 0.0502(4) 0.1059(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H31C H 0.711904 0.050003 0.058652 0.043 Uiso 0.5 1 calc R U P A 2
H31D H 0.693269 0.019960 0.142492 0.043 Uiso 0.5 1 calc R U P A 2
C32B C 0.5518(5) 0.0195(3) 0.1006(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H32C H 0.495036 0.023878 0.146733 0.043 Uiso 0.5 1 calc R U P A 2
H32D H 0.518903 0.048629 0.061870 0.043 Uiso 0.5 1 calc R U P A 2
C33B C 0.5710(6) -0.0574(4) 0.0852(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H33C H 0.611222 -0.086053 0.120820 0.043 Uiso 0.5 1 calc R U P A 2
H33D H 0.620829 -0.061160 0.036498 0.043 Uiso 0.5 1 calc R U P A 2
C34B C 0.4616(5) -0.0886(3) 0.0882(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H34C H 0.416763 -0.090694 0.138736 0.043 Uiso 0.5 1 calc R U P A 2
H34D H 0.416303 -0.055763 0.058006 0.043 Uiso 0.5 1 calc R U P A 2
C35B C 0.4771(6) -0.1617(4) 0.0634(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H35C H 0.519116 -0.195268 0.095052 0.043 Uiso 0.5 1 calc R U P A 2
H35D H 0.524486 -0.160356 0.013621 0.043 Uiso 0.5 1 calc R U P A 2
C36B C 0.3669(5) -0.1900(4) 0.0641(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H36C H 0.318087 -0.152145 0.040985 0.043 Uiso 0.5 1 calc R U P A 2
H36D H 0.326689 -0.200557 0.115000 0.043 Uiso 0.5 1 calc R U P A 2
C37B C 0.3813(6) -0.2569(4) 0.0256(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H37C H 0.424829 -0.247151 -0.024684 0.043 Uiso 0.5 1 calc R U P A 2
H37D H 0.426718 -0.295558 0.050221 0.043 Uiso 0.5 1 calc R U P A 2
C38B C 0.2701(5) -0.2827(3) 0.0233(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H38C H 0.220169 -0.241979 0.005183 0.043 Uiso 0.5 1 calc R U P A 2
H38D H 0.231721 -0.298987 0.073279 0.043 Uiso 0.5 1 calc R U P A 2
C39B C 0.2835(6) -0.3429(4) -0.0238(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H39C H 0.326119 -0.327372 -0.072916 0.043 Uiso 0.5 1 calc R U P A 2
H39D H 0.330321 -0.384301 -0.003931 0.043 Uiso 0.5 1 calc R U P A 2
C40B C 0.1744(5) -0.3672(3) -0.0305(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H40C H 0.126860 -0.325748 -0.049490 0.043 Uiso 0.5 1 calc R U P A 2
H40D H 0.132503 -0.383875 0.018484 0.043 Uiso 0.5 1 calc R U P A 2
C41B C 0.1896(6) -0.4262(4) -0.0788(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H41C H 0.235173 -0.410284 -0.126859 0.043 Uiso 0.5 1 calc R U P A 2
H41D H 0.234314 -0.468263 -0.058280 0.043 Uiso 0.5 1 calc R U P A 2
C42B C 0.0822(5) -0.4494(4) -0.0894(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H42C H 0.033938 -0.462835 -0.041440 0.043 Uiso 0.5 1 calc R U P A 2
H42D H 0.039683 -0.408633 -0.113436 0.043 Uiso 0.5 1 calc R U P A 2
C43B C 0.1038(6) -0.5111(4) -0.1339(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H43C H 0.141872 -0.552562 -0.107859 0.043 Uiso 0.5 1 calc R U P A 2
H43D H 0.157194 -0.498697 -0.180100 0.043 Uiso 0.5 1 calc R U P A 2
C44B C -0.0016(5) -0.5338(4) -0.1510(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H44C H -0.055421 -0.546611 -0.105020 0.043 Uiso 0.5 1 calc R U P A 2
H44D H -0.039811 -0.492832 -0.177560 0.043 Uiso 0.5 1 calc R U P A 2
C45B C 0.0257(6) -0.5961(4) -0.1955(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H45C H 0.063088 -0.637151 -0.168615 0.043 Uiso 0.5 1 calc R U P A 2
H45D H 0.080278 -0.583410 -0.241146 0.043 Uiso 0.5 1 calc R U P A 2
C46B C -0.0795(5) -0.6183(4) -0.2135(3) 0.0355(2) Uani 0.5 1 d . . P A 2
H46D H -0.056713 -0.658922 -0.242408 0.053 Uiso 0.5 1 calc R U P A 2
H46E H -0.133122 -0.632018 -0.168542 0.053 Uiso 0.5 1 calc R U P A 2
H46F H -0.115925 -0.578252 -0.241106 0.053 Uiso 0.5 1 calc R U P A 2
C47 C 0.4581(2) 0.09584(14) 0.64297(14) 0.0269(5) Uani 1 1 d . . . . .
C48 C 0.4987(3) 0.07508(17) 0.56619(16) 0.0377(7) Uani 1 1 d . . . . .
H48A H 0.468274 0.031131 0.562588 0.056 Uiso 1 1 calc R U . . .
H48B H 0.471968 0.113460 0.532356 0.056 Uiso 1 1 calc R U . . .
H48C H 0.582016 0.067270 0.554127 0.056 Uiso 1 1 calc R U . . .
C49 C 0.5044(3) 0.03940(15) 0.69657(17) 0.0368(7) Uani 1 1 d . . . . .
H49A H 0.478368 -0.006385 0.694314 0.055 Uiso 1 1 calc R U . . .
H49B H 0.587782 0.034514 0.684254 0.055 Uiso 1 1 calc R U . . .
H49C H 0.477004 0.053761 0.745628 0.055 Uiso 1 1 calc R U . . .
C50 C 0.3287(2) 0.11953(16) 0.66535(15) 0.0307(6) Uani 1 1 d . . . . .
C51 C 0.2772(3) 0.15664(19) 0.60283(18) 0.0439(8) Uani 1 1 d . . . . .
H51A H 0.275386 0.121712 0.569931 0.066 Uiso 1 1 calc R U . . .
H51B H 0.199522 0.178256 0.621721 0.066 Uiso 1 1 calc R U . . .
H51C H 0.323359 0.193869 0.576545 0.066 Uiso 1 1 calc R U . . .
C52 C 0.2591(3) 0.06124(19) 0.70664(19) 0.0464(8) Uani 1 1 d . . . . .
H52A H 0.259814 0.025162 0.674401 0.070 Uiso 1 1 calc R U . . .
H52B H 0.291875 0.038959 0.747632 0.070 Uiso 1 1 calc R U . . .
H52C H 0.180536 0.081938 0.724557 0.070 Uiso 1 1 calc R U . . .
C53 C 0.4311(2) 0.20289(14) 0.69751(14) 0.0271(5) Uani 1 1 d . . . . .
C54 C 0.4530(3) 0.26349(15) 0.72866(14) 0.0314(6) Uani 1 1 d . . . . .
C55 C 0.5609(3) 0.27008(15) 0.73760(15) 0.0329(6) Uani 1 1 d . . . . .
H55 H 0.622322 0.234886 0.721853 0.040 Uiso 1 1 calc R U . . .
C56 C 0.5804(3) 0.32749(17) 0.76929(16) 0.0407(7) Uani 1 1 d . . . . .
H56 H 0.654351 0.331250 0.775592 0.049 Uiso 1 1 calc R U . . .
C57 C 0.3639(3) 0.31661(18) 0.75076(18) 0.0449(8) Uani 1 1 d . . . . .
H57 H 0.289577 0.313202 0.744816 0.054 Uiso 1 1 calc R U . . .
C58 C 0.3840(4) 0.37378(19) 0.7811(2) 0.0542(10) Uani 1 1 d . . . . .
H58 H 0.323406 0.410099 0.795065 0.065 Uiso 1 1 calc R U . . .
C59 C 0.4906(4) 0.37918(17) 0.79159(17) 0.0471(9) Uani 1 1 d . . . . .
C60 C 0.6043(4) 0.44899(19) 0.83649(19) 0.0577(11) Uani 1 1 d . . . . .
H60A H 0.658503 0.458522 0.789821 0.069 Uiso 1 1 calc R U . . .
H60B H 0.637051 0.406531 0.864038 0.069 Uiso 1 1 calc R U . . .
C61 C 0.5817(4) 0.51283(19) 0.8792(2) 0.0632(12) Uani 1 1 d . . . . .
H61A H 0.529435 0.501645 0.926298 0.076 Uiso 1 1 calc R U . . .
H61B H 0.543626 0.553667 0.852507 0.076 Uiso 1 1 calc R U . . .
C62 C 0.6900(4) 0.53404(19) 0.89273(18) 0.0609(12) Uani 1 1 d . . . . .
H62A H 0.738782 0.549957 0.845784 0.073 Uiso 1 1 calc R U . . .
H62B H 0.732132 0.491700 0.914751 0.073 Uiso 1 1 calc R U . . .
C63 C 0.6674(4) 0.59375(19) 0.94250(19) 0.0626(12) Uani 1 1 d . . . . .
H63A H 0.619990 0.634718 0.922448 0.075 Uiso 1 1 calc R U . . .
H63B H 0.623697 0.576467 0.990698 0.075 Uiso 1 1 calc R U . . .
C64 C 0.7751(4) 0.61879(18) 0.95133(18) 0.0596(11) Uani 1 1 d . . . . .
H64A H 0.820532 0.633678 0.902862 0.071 Uiso 1 1 calc R U . . .
H64B H 0.820584 0.578303 0.973580 0.071 Uiso 1 1 calc R U . . .
C65 C 0.7537(4) 0.68080(19) 0.99783(19) 0.0633(12) Uani 1 1 d . . . . .
H65A H 0.705650 0.720647 0.976707 0.076 Uiso 1 1 calc R U . . .
H65B H 0.711037 0.665323 1.046950 0.076 Uiso 1 1 calc R U . . .
C66 C 0.8623(4) 0.70753(19) 1.0040(2) 0.0645(12) Uani 1 1 d . . . . .
H66A H 0.909451 0.717140 0.954754 0.077 Uiso 1 1 calc R U . . .
H66B H 0.905758 0.669459 1.030604 0.077 Uiso 1 1 calc R U . . .
C67 C 0.8421(5) 0.7748(2) 1.0423(2) 0.0697(14) Uani 1 1 d . . . . .
H67A H 0.797334 0.812675 1.016254 0.084 Uiso 1 1 calc R U . . .
H67B H 0.796283 0.764985 1.091897 0.084 Uiso 1 1 calc R U . . .
C68 C 0.9509(5) 0.8021(2) 1.0470(2) 0.0736(15) Uani 1 1 d . . . . .
H68A H 1.001355 0.805438 0.998098 0.088 Uiso 1 1 calc R U . . .
H68B H 0.990455 0.766927 1.078662 0.088 Uiso 1 1 calc R U . . .
C69 C 0.9323(5) 0.8748(2) 1.07610(19) 0.0822(18) Uani 1 1 d . . . . .
H69A H 0.891977 0.909822 1.044756 0.099 Uiso 1 1 calc R U . . .
H69B H 0.882746 0.871276 1.125229 0.099 Uiso 1 1 calc R U . . .
C70 C 1.0408(5) 0.9019(2) 1.0797(2) 0.0851(19) Uani 1 1 d . . . . .
H70A H 1.092459 0.902048 1.031269 0.102 Uiso 1 1 calc R U . . .
H70B H 1.078415 0.868367 1.113639 0.102 Uiso 1 1 calc R U . . .
C71 C 1.0247(5) 0.9765(2) 1.10387(19) 0.0839(18) Uani 1 1 d . . . . .
H71A H 0.989187 1.010450 1.069269 0.101 Uiso 1 1 calc R U . . .
H71B H 0.971839 0.976846 1.151867 0.101 Uiso 1 1 calc R U . . .
C72 C 1.1338(5) 1.0015(2) 1.1088(2) 0.089(2) Uani 1 1 d . . . . .
H72A H 1.182990 1.006254 1.059553 0.107 Uiso 1 1 calc R U . . .
H72B H 1.173679 0.964428 1.138567 0.107 Uiso 1 1 calc R U . . .
C73 C 1.1202(5) 1.0722(2) 1.1408(2) 0.0804(17) Uani 1 1 d . . . . .
H73A H 1.080825 1.109660 1.111137 0.096 Uiso 1 1 calc R U . . .
H73B H 1.071756 1.067746 1.190278 0.096 Uiso 1 1 calc R U . . .
C74 C 1.2334(5) 1.0950(2) 1.1443(2) 0.0866(18) Uani 1 1 d . . . . .
H74A H 1.273686 1.056321 1.172312 0.104 Uiso 1 1 calc R U . . .
H74B H 1.280495 1.100535 1.094561 0.104 Uiso 1 1 calc R U . . .
C75 C 1.2248(5) 1.1639(2) 1.1782(3) 0.0785(15) Uani 1 1 d . . . . .
H75A H 1.184952 1.156975 1.229667 0.094 Uiso 1 1 calc R U . . .
H75B H 1.178233 1.201780 1.153448 0.094 Uiso 1 1 calc R U . . .
C76 C 1.3419(5) 1.1890(3) 1.1738(3) 0.0848(16) Uani 1 1 d . . . . .
H76A H 1.389718 1.149908 1.196157 0.102 Uiso 1 1 calc R U . . .
H76B H 1.379839 1.198088 1.122190 0.102 Uiso 1 1 calc R U . . .
C77 C 1.3361(5) 1.2536(3) 1.2094(3) 0.0829(15) Uani 1 1 d . . . . .
H77A H 1.413175 1.265998 1.204339 0.124 Uiso 1 1 calc R U . . .
H77B H 1.290767 1.293073 1.186847 0.124 Uiso 1 1 calc R U . . .
H77C H 1.300661 1.244817 1.260930 0.124 Uiso 1 1 calc R U . . .
F1 F 0.5312(2) 0.17714(15) 0.29148(12) 0.0783(8) Uani 1 1 d . . . . .
F2 F 0.42402(19) 0.16932(16) 0.39719(16) 0.0828(9) Uani 1 1 d . . . . .
F3 F 0.5714(2) 0.09651(11) 0.37075(13) 0.0636(6) Uani 1 1 d . . . . .
F4 F 0.6261(3) 0.41050(13) 0.27481(14) 0.0812(8) Uani 1 1 d . . . . .
F5 F 0.6287(3) 0.45079(11) 0.37108(14) 0.0867(9) Uani 1 1 d . . . . .
F6 F 0.7828(2) 0.41286(13) 0.30347(17) 0.0855(9) Uani 1 1 d . . . . .
F7 F 0.8541(3) -0.02166(13) 0.46971(18) 0.0907(9) Uani 1 1 d . . . . .
F8 F 0.7482(2) -0.04710(13) 0.5709(2) 0.1119(14) Uani 1 1 d . . . . .
F9 F 0.9292(2) -0.06063(12) 0.55633(18) 0.0833(8) Uani 1 1 d . . . . .
F10 F 0.9638(2) 0.08155(17) 0.73282(12) 0.0800(8) Uani 1 1 d . . . . .
F11 F 0.9859(2) 0.19025(18) 0.69176(14) 0.0832(8) Uani 1 1 d . . . . .
F12 F 0.8280(2) 0.1656(2) 0.75981(12) 0.0980(11) Uani 1 1 d . . . . .
F13 F 0.63351(17) 0.49807(11) 0.63520(13) 0.0572(6) Uani 1 1 d . . . . .
F14 F 0.78015(16) 0.47679(9) 0.55021(10) 0.0422(4) Uani 1 1 d . . . . .
F15 F 0.77146(19) 0.42049(11) 0.65510(11) 0.0505(5) Uani 1 1 d . . . . .
F16 F 0.30049(17) 0.32650(13) 0.59259(14) 0.0692(7) Uani 1 1 d . . . . .
F17 F 0.3555(2) 0.36328(16) 0.48286(13) 0.0758(8) Uani 1 1 d . . . . .
F18 F 0.3236(2) 0.43516(12) 0.56285(17) 0.0794(9) Uani 1 1 d . . . . .
N1 N 0.50271(18) 0.16286(12) 0.65090(12) 0.0258(5) Uani 1 1 d . . . . .
N2 N 0.32899(19) 0.17527(13) 0.71324(12) 0.0315(5) Uani 1 1 d . . . . .
N3 N 0.96976(19) 0.26869(12) 0.41349(13) 0.0292(5) Uani 1 1 d . . . . .
N4 N 1.0445(2) 0.32930(14) 0.31372(15) 0.0397(6) Uani 1 1 d . . . . .
O1 O 0.63548(16) 0.18556(10) 0.44182(10) 0.0265(4) Uani 1 1 d . . . . .
O2 O 0.72047(16) 0.31704(10) 0.42276(10) 0.0289(4) Uani 1 1 d . . . . .
O3 O 0.79003(15) 0.10395(10) 0.51714(10) 0.0273(4) Uani 1 1 d . . . . .
O4 O 0.82707(16) 0.19430(11) 0.61254(10) 0.0305(4) Uani 1 1 d . . . . .
O5 O 0.72431(16) 0.33260(10) 0.57061(10) 0.0298(4) Uani 1 1 d . . . . .
O6 O 0.53212(15) 0.28931(10) 0.53956(10) 0.0278(4) Uani 1 1 d . . . . .
O7 O 0.61027(15) 0.17004(10) 0.62499(10) 0.0277(4) Uani 1 1 d . . . . .
O8 O 0.24044(18) 0.19710(14) 0.75845(12) 0.0489(6) Uani 1 1 d . . . . .
O9 O 0.4968(3) 0.43721(14) 0.82426(14) 0.0635(8) Uani 1 1 d . . . . .
O10 O 0.91014(15) 0.22508(10) 0.46089(10) 0.0271(4) Uani 1 1 d . . . . .
O11 O 1.0710(2) 0.35213(14) 0.24695(14) 0.0559(7) Uani 1 1 d . . . . .
Tb1 Tb 0.72011(2) 0.22721(2) 0.52301(2) 0.02184(5) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F2 1.305(4) . ?
C1 F3 1.317(4) . ?
C1 F1 1.320(4) . ?
C1 C2 1.531(4) . ?
C2 O1 1.245(3) . ?
C2 C3 1.391(4) . ?
C3 C4 1.390(4) . ?
C3 H3 0.9500 . ?
C4 O2 1.244(3) . ?
C4 C5 1.534(4) . ?
C5 F4 1.298(4) . ?
C5 F5 1.306(4) . ?
C5 F6 1.327(4) . ?
C6 F8 1.304(4) . ?
C6 F9 1.306(4) . ?
C6 F7 1.334(5) . ?
C6 C7 1.542(4) . ?
C7 O3 1.239(3) . ?
C7 C8 1.386(5) . ?
C8 C9 1.391(5) . ?
C8 H8 0.9500 . ?
C9 O4 1.247(4) . ?
C9 C10 1.532(4) . ?
C10 F12 1.317(4) . ?
C10 F11 1.322(5) . ?
C10 F10 1.343(5) . ?
C11 F15 1.328(4) . ?
C11 F13 1.328(3) . ?
C11 F14 1.335(3) . ?
C11 C12 1.535(4) . ?
C12 O5 1.247(3) . ?
C12 C13 1.382(4) . ?
C13 C14 1.395(4) . ?
C13 H13 0.9500 . ?
C14 O6 1.249(3) . ?
C14 C15 1.532(4) . ?
C15 F18 1.307(4) . ?
C15 F17 1.316(4) . ?
C15 F16 1.331(4) . ?
C16 N3 1.500(4) . ?
C16 C17 1.519(4) . ?
C16 C18 1.520(5) . ?
C16 C19 1.552(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 N4 1.491(5) . ?
C19 C21 1.524(5) . ?
C19 C20 1.528(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.326(4) . ?
C22 N4 1.374(4) . ?
C22 C23 1.453(4) . ?
C23 C26 1.397(4) . ?
C23 C24 1.401(4) . ?
C24 C25 1.374(4) . ?
C24 H24 0.9500 . ?
C25 C28 1.399(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(5) . ?
C27 H27 0.9500 . ?
C28 O12B 1.36(12) . ?
C28 O12A 1.36(12) . ?
O12A C29A 1.42(11) . ?
C29A C30A 1.507(8) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.513(8) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.546(9) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.525(9) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.520(9) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A C35A 1.529(9) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C35A C36A 1.516(9) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C36A C37A 1.547(9) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C37A C38A 1.523(9) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.541(9) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.518(9) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C41A 1.528(9) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C41A C42A 1.510(9) . ?
C41A H41A 0.9900 . ?
C41A H41B 0.9900 . ?
C42A C43A 1.516(8) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C43A C44A 1.510(9) . ?
C43A H43A 0.9900 . ?
C43A H43B 0.9900 . ?
C44A C45A 1.511(9) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.518(8) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
O12B C29B 1.55(10) . ?
C29B C30B 1.499(8) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.533(9) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.510(8) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.506(9) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.523(9) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.502(9) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.514(9) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B C37B 1.524(9) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37B C38B 1.517(8) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.519(9) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.506(8) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C41B 1.512(9) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C41B C42B 1.504(8) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C43B 1.499(9) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.528(9) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45B 1.505(9) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.530(8) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47 N1 1.496(3) . ?
C47 C48 1.520(4) . ?
C47 C49 1.523(4) . ?
C47 C50 1.549(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N2 1.492(4) . ?
C50 C52 1.517(4) . ?
C50 C51 1.521(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N1 1.327(3) . ?
C53 N2 1.374(3) . ?
C53 C54 1.451(4) . ?
C54 C55 1.389(4) . ?
C54 C57 1.400(4) . ?
C55 C56 1.392(4) . ?
C55 H55 0.9500 . ?
C56 C59 1.388(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.376(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(6) . ?
C58 H58 0.9500 . ?
C59 O9 1.359(4) . ?
C60 O9 1.436(5) . ?
C60 C61 1.511(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.519(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.533(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.511(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.528(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.518(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.522(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.517(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.528(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.506(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.524(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.502(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.524(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.523(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.519(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.549(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.470(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
N1 O7 1.308(3) . ?
N2 O8 1.270(3) . ?
N3 O10 1.306(3) . ?
N4 O11 1.273(3) . ?
O1 Tb1 2.3258(19) . ?
O2 Tb1 2.3909(19) . ?
O3 Tb1 2.3861(18) . ?
O4 Tb1 2.3512(19) . ?
O5 Tb1 2.3238(18) . ?
O6 Tb1 2.3901(18) . ?
O7 Tb1 2.3259(17) . ?
O10 Tb1 2.3381(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 C1 F3 106.9(3) . . ?
F2 C1 F1 108.7(3) . . ?
F3 C1 F1 105.3(3) . . ?
F2 C1 C2 110.8(3) . . ?
F3 C1 C2 111.4(3) . . ?
F1 C1 C2 113.4(3) . . ?
O1 C2 C3 128.1(3) . . ?
O1 C2 C1 113.9(2) . . ?
C3 C2 C1 118.0(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
O2 C4 C3 128.5(3) . . ?
O2 C4 C5 114.3(3) . . ?
C3 C4 C5 117.2(3) . . ?
F4 C5 F5 107.0(3) . . ?
F4 C5 F6 107.2(3) . . ?
F5 C5 F6 106.2(3) . . ?
F4 C5 C4 114.7(3) . . ?
F5 C5 C4 110.5(3) . . ?
F6 C5 C4 110.8(3) . . ?
F8 C6 F9 110.0(3) . . ?
F8 C6 F7 105.4(4) . . ?
F9 C6 F7 103.6(3) . . ?
F8 C6 C7 111.1(3) . . ?
F9 C6 C7 114.6(3) . . ?
F7 C6 C7 111.6(3) . . ?
O3 C7 C8 128.6(3) . . ?
O3 C7 C6 114.4(3) . . ?
C8 C7 C6 117.0(3) . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
O4 C9 C8 128.5(3) . . ?
O4 C9 C10 112.7(3) . . ?
C8 C9 C10 118.8(3) . . ?
F12 C10 F11 107.6(4) . . ?
F12 C10 F10 107.7(3) . . ?
F11 C10 F10 107.3(3) . . ?
F12 C10 C9 110.4(3) . . ?
F11 C10 C9 111.1(3) . . ?
F10 C10 C9 112.6(4) . . ?
F15 C11 F13 107.3(2) . . ?
F15 C11 F14 106.2(2) . . ?
F13 C11 F14 107.3(2) . . ?
F15 C11 C12 111.8(2) . . ?
F13 C11 C12 113.8(3) . . ?
F14 C11 C12 110.1(2) . . ?
O5 C12 C13 128.5(3) . . ?
O5 C12 C11 113.5(3) . . ?
C13 C12 C11 118.0(2) . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
O6 C14 C13 128.0(3) . . ?
O6 C14 C15 113.9(2) . . ?
C13 C14 C15 118.2(2) . . ?
F18 C15 F17 107.7(3) . . ?
F18 C15 F16 106.4(3) . . ?
F17 C15 F16 105.2(3) . . ?
F18 C15 C14 114.8(3) . . ?
F17 C15 C14 111.1(3) . . ?
F16 C15 C14 111.0(2) . . ?
N3 C16 C17 110.7(2) . . ?
N3 C16 C18 105.4(2) . . ?
C17 C16 C18 110.2(3) . . ?
N3 C16 C19 99.2(3) . . ?
C17 C16 C19 115.3(3) . . ?
C18 C16 C19 115.0(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C21 110.4(3) . . ?
N4 C19 C20 107.2(3) . . ?
C21 C19 C20 110.4(3) . . ?
N4 C19 C16 100.4(2) . . ?
C21 C19 C16 114.4(3) . . ?
C20 C19 C16 113.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 N4 106.9(3) . . ?
N3 C22 C23 127.0(2) . . ?
N4 C22 C23 126.1(3) . . ?
C26 C23 C24 118.4(3) . . ?
C26 C23 C22 121.5(3) . . ?
C24 C23 C22 120.1(2) . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C28 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C28 C25 H25 119.9 . . ?
C27 C26 C23 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C23 C26 H26 119.5 . . ?
C26 C27 C28 120.3(3) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
O12B C28 C27 125(4) . . ?
O12A C28 C27 125(4) . . ?
O12B C28 C25 115(4) . . ?
O12A C28 C25 115(4) . . ?
C27 C28 C25 119.6(3) . . ?
C28 O12A C29A 128(8) . . ?
O12A C29A C30A 117(5) . . ?
O12A C29A H29A 108.0 . . ?
C30A C29A H29A 108.0 . . ?
O12A C29A H29B 108.0 . . ?
C30A C29A H29B 108.0 . . ?
H29A C29A H29B 107.3 . . ?
C29A C30A C31A 118.1(5) . . ?
C29A C30A H30A 107.8 . . ?
C31A C30A H30A 107.8 . . ?
C29A C30A H30B 107.8 . . ?
C31A C30A H30B 107.8 . . ?
H30A C30A H30B 107.1 . . ?
C30A C31A C32A 110.5(5) . . ?
C30A C31A H31A 109.6 . . ?
C32A C31A H31A 109.6 . . ?
C30A C31A H31B 109.6 . . ?
C32A C31A H31B 109.6 . . ?
H31A C31A H31B 108.1 . . ?
C33A C32A C31A 117.2(5) . . ?
C33A C32A H32A 108.0 . . ?
C31A C32A H32A 108.0 . . ?
C33A C32A H32B 108.0 . . ?
C31A C32A H32B 108.0 . . ?
H32A C32A H32B 107.3 . . ?
C34A C33A C32A 111.9(5) . . ?
C34A C33A H33A 109.2 . . ?
C32A C33A H33A 109.2 . . ?
C34A C33A H33B 109.2 . . ?
C32A C33A H33B 109.2 . . ?
H33A C33A H33B 107.9 . . ?
C33A C34A C35A 114.5(5) . . ?
C33A C34A H34A 108.6 . . ?
C35A C34A H34A 108.6 . . ?
C33A C34A H34B 108.6 . . ?
C35A C34A H34B 108.6 . . ?
H34A C34A H34B 107.6 . . ?
C36A C35A C34A 112.5(5) . . ?
C36A C35A H35A 109.1 . . ?
C34A C35A H35A 109.1 . . ?
C36A C35A H35B 109.1 . . ?
C34A C35A H35B 109.1 . . ?
H35A C35A H35B 107.8 . . ?
C35A C36A C37A 112.8(5) . . ?
C35A C36A H36A 109.0 . . ?
C37A C36A H36A 109.0 . . ?
C35A C36A H36B 109.0 . . ?
C37A C36A H36B 109.0 . . ?
H36A C36A H36B 107.8 . . ?
C38A C37A C36A 113.2(5) . . ?
C38A C37A H37A 108.9 . . ?
C36A C37A H37A 108.9 . . ?
C38A C37A H37B 108.9 . . ?
C36A C37A H37B 108.9 . . ?
H37A C37A H37B 107.8 . . ?
C37A C38A C39A 113.1(5) . . ?
C37A C38A H38A 109.0 . . ?
C39A C38A H38A 109.0 . . ?
C37A C38A H38B 109.0 . . ?
C39A C38A H38B 109.0 . . ?
H38A C38A H38B 107.8 . . ?
C40A C39A C38A 113.7(5) . . ?
C40A C39A H39A 108.8 . . ?
C38A C39A H39A 108.8 . . ?
C40A C39A H39B 108.8 . . ?
C38A C39A H39B 108.8 . . ?
H39A C39A H39B 107.7 . . ?
C39A C40A C41A 114.1(5) . . ?
C39A C40A H40A 108.7 . . ?
C41A C40A H40A 108.7 . . ?
C39A C40A H40B 108.7 . . ?
C41A C40A H40B 108.7 . . ?
H40A C40A H40B 107.6 . . ?
C42A C41A C40A 112.8(6) . . ?
C42A C41A H41A 109.0 . . ?
C40A C41A H41A 109.0 . . ?
C42A C41A H41B 109.0 . . ?
C40A C41A H41B 109.0 . . ?
H41A C41A H41B 107.8 . . ?
C41A C42A C43A 115.2(5) . . ?
C41A C42A H42A 108.5 . . ?
C43A C42A H42A 108.5 . . ?
C41A C42A H42B 108.5 . . ?
C43A C42A H42B 108.5 . . ?
H42A C42A H42B 107.5 . . ?
C44A C43A C42A 113.6(6) . . ?
C44A C43A H43A 108.8 . . ?
C42A C43A H43A 108.8 . . ?
C44A C43A H43B 108.8 . . ?
C42A C43A H43B 108.8 . . ?
H43A C43A H43B 107.7 . . ?
C43A C44A C45A 114.6(5) . . ?
C43A C44A H44A 108.6 . . ?
C45A C44A H44A 108.6 . . ?
C43A C44A H44B 108.6 . . ?
C45A C44A H44B 108.6 . . ?
H44A C44A H44B 107.6 . . ?
C44A C45A C46A 113.9(5) . . ?
C44A C45A H45A 108.8 . . ?
C46A C45A H45A 108.8 . . ?
C44A C45A H45B 108.8 . . ?
C46A C45A H45B 108.8 . . ?
H45A C45A H45B 107.7 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C28 O12B C29B 107(7) . . ?
C30B C29B O12B 104(4) . . ?
C30B C29B H29C 111.0 . . ?
O12B C29B H29C 111.0 . . ?
C30B C29B H29D 111.0 . . ?
O12B C29B H29D 111.0 . . ?
H29C C29B H29D 109.0 . . ?
C29B C30B C31B 116.3(5) . . ?
C29B C30B H30C 108.2 . . ?
C31B C30B H30C 108.2 . . ?
C29B C30B H30D 108.2 . . ?
C31B C30B H30D 108.2 . . ?
H30C C30B H30D 107.4 . . ?
C32B C31B C30B 111.1(5) . . ?
C32B C31B H31C 109.4 . . ?
C30B C31B H31C 109.4 . . ?
C32B C31B H31D 109.4 . . ?
C30B C31B H31D 109.4 . . ?
H31C C31B H31D 108.0 . . ?
C33B C32B C31B 115.1(6) . . ?
C33B C32B H32C 108.5 . . ?
C31B C32B H32C 108.5 . . ?
C33B C32B H32D 108.5 . . ?
C31B C32B H32D 108.5 . . ?
H32C C32B H32D 107.5 . . ?
C32B C33B C34B 113.5(6) . . ?
C32B C33B H33C 108.9 . . ?
C34B C33B H33C 108.9 . . ?
C32B C33B H33D 108.9 . . ?
C34B C33B H33D 108.9 . . ?
H33C C33B H33D 107.7 . . ?
C35B C34B C33B 115.3(5) . . ?
C35B C34B H34C 108.4 . . ?
C33B C34B H34C 108.4 . . ?
C35B C34B H34D 108.4 . . ?
C33B C34B H34D 108.4 . . ?
H34C C34B H34D 107.5 . . ?
C34B C35B C36B 114.1(6) . . ?
C34B C35B H35C 108.7 . . ?
C36B C35B H35C 108.7 . . ?
C34B C35B H35D 108.7 . . ?
C36B C35B H35D 108.7 . . ?
H35C C35B H35D 107.6 . . ?
C35B C36B C37B 114.6(5) . . ?
C35B C36B H36C 108.6 . . ?
C37B C36B H36C 108.6 . . ?
C35B C36B H36D 108.6 . . ?
C37B C36B H36D 108.6 . . ?
H36C C36B H36D 107.6 . . ?
C38B C37B C36B 114.1(5) . . ?
C38B C37B H37C 108.7 . . ?
C36B C37B H37C 108.7 . . ?
C38B C37B H37D 108.7 . . ?
C36B C37B H37D 108.7 . . ?
H37C C37B H37D 107.6 . . ?
C37B C38B C39B 114.2(5) . . ?
C37B C38B H38C 108.7 . . ?
C39B C38B H38C 108.7 . . ?
C37B C38B H38D 108.7 . . ?
C39B C38B H38D 108.7 . . ?
H38C C38B H38D 107.6 . . ?
C40B C39B C38B 115.6(6) . . ?
C40B C39B H39C 108.4 . . ?
C38B C39B H39C 108.4 . . ?
C40B C39B H39D 108.4 . . ?
C38B C39B H39D 108.4 . . ?
H39C C39B H39D 107.4 . . ?
C39B C40B C41B 114.8(5) . . ?
C39B C40B H40C 108.6 . . ?
C41B C40B H40C 108.6 . . ?
C39B C40B H40D 108.6 . . ?
C41B C40B H40D 108.6 . . ?
H40C C40B H40D 107.6 . . ?
C42B C41B C40B 116.1(6) . . ?
C42B C41B H41C 108.3 . . ?
C40B C41B H41C 108.3 . . ?
C42B C41B H41D 108.3 . . ?
C40B C41B H41D 108.3 . . ?
H41C C41B H41D 107.4 . . ?
C43B C42B C41B 113.1(5) . . ?
C43B C42B H42C 109.0 . . ?
C41B C42B H42C 109.0 . . ?
C43B C42B H42D 109.0 . . ?
C41B C42B H42D 109.0 . . ?
H42C C42B H42D 107.8 . . ?
C42B C43B C44B 115.5(6) . . ?
C42B C43B H43C 108.4 . . ?
C44B C43B H43C 108.4 . . ?
C42B C43B H43D 108.4 . . ?
C44B C43B H43D 108.4 . . ?
H43C C43B H43D 107.5 . . ?
C45B C44B C43B 112.8(5) . . ?
C45B C44B H44C 109.0 . . ?
C43B C44B H44C 109.0 . . ?
C45B C44B H44D 109.0 . . ?
C43B C44B H44D 109.0 . . ?
H44C C44B H44D 107.8 . . ?
C44B C45B C46B 113.0(6) . . ?
C44B C45B H45C 109.0 . . ?
C46B C45B H45C 109.0 . . ?
C44B C45B H45D 109.0 . . ?
C46B C45B H45D 109.0 . . ?
H45C C45B H45D 107.8 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
N1 C47 C48 111.3(2) . . ?
N1 C47 C49 105.0(2) . . ?
C48 C47 C49 110.9(2) . . ?
N1 C47 C50 99.7(2) . . ?
C48 C47 C50 114.7(2) . . ?
C49 C47 C50 114.3(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N2 C50 C52 110.6(2) . . ?
N2 C50 C51 106.9(2) . . ?
C52 C50 C51 110.5(3) . . ?
N2 C50 C47 100.0(2) . . ?
C52 C50 C47 114.7(3) . . ?
C51 C50 C47 113.5(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N1 C53 N2 106.8(2) . . ?
N1 C53 C54 128.3(2) . . ?
N2 C53 C54 124.8(2) . . ?
C55 C54 C57 118.8(3) . . ?
C55 C54 C53 121.4(3) . . ?
C57 C54 C53 119.8(3) . . ?
C54 C55 C56 121.0(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C59 C56 C55 119.3(3) . . ?
C59 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C58 C57 C54 120.0(4) . . ?
C58 C57 H57 120.0 . . ?
C54 C57 H57 120.0 . . ?
C57 C58 C59 121.1(3) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
O9 C59 C58 114.5(3) . . ?
O9 C59 C56 125.7(4) . . ?
C58 C59 C56 119.8(3) . . ?
O9 C60 C61 106.7(4) . . ?
O9 C60 H60A 110.4 . . ?
C61 C60 H60A 110.4 . . ?
O9 C60 H60B 110.4 . . ?
C61 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C60 C61 C62 112.5(4) . . ?
C60 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
C60 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 C63 113.0(4) . . ?
C61 C62 H62A 109.0 . . ?
C63 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
C63 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C64 C63 C62 113.0(4) . . ?
C64 C63 H63A 109.0 . . ?
C62 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 C65 113.6(4) . . ?
C63 C64 H64A 108.8 . . ?
C65 C64 H64A 108.8 . . ?
C63 C64 H64B 108.8 . . ?
C65 C64 H64B 108.8 . . ?
H64A C64 H64B 107.7 . . ?
C66 C65 C64 113.2(4) . . ?
C66 C65 H65A 108.9 . . ?
C64 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
C64 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C65 C66 C67 113.8(4) . . ?
C65 C66 H66A 108.8 . . ?
C67 C66 H66A 108.8 . . ?
C65 C66 H66B 108.8 . . ?
C67 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C68 C67 C66 113.5(4) . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 C69 113.9(4) . . ?
C67 C68 H68A 108.8 . . ?
C69 C68 H68A 108.8 . . ?
C67 C68 H68B 108.8 . . ?
C69 C68 H68B 108.8 . . ?
H68A C68 H68B 107.7 . . ?
C70 C69 C68 113.7(5) . . ?
C70 C69 H69A 108.8 . . ?
C68 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
C68 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C69 C70 C71 114.5(5) . . ?
C69 C70 H70A 108.6 . . ?
C71 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
C71 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C72 C71 C70 113.4(5) . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71B 108.9 . . ?
C70 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 C73 115.0(5) . . ?
C71 C72 H72A 108.5 . . ?
C73 C72 H72A 108.5 . . ?
C71 C72 H72B 108.5 . . ?
C73 C72 H72B 108.5 . . ?
H72A C72 H72B 107.5 . . ?
C74 C73 C72 112.8(5) . . ?
C74 C73 H73A 109.0 . . ?
C72 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C75 C74 C73 115.1(5) . . ?
C75 C74 H74A 108.5 . . ?
C73 C74 H74A 108.5 . . ?
C75 C74 H74B 108.5 . . ?
C73 C74 H74B 108.5 . . ?
H74A C74 H74B 107.5 . . ?
C74 C75 C76 113.3(4) . . ?
C74 C75 H75A 108.9 . . ?
C76 C75 H75A 108.9 . . ?
C74 C75 H75B 108.9 . . ?
C76 C75 H75B 108.9 . . ?
H75A C75 H75B 107.7 . . ?
C77 C76 C75 114.4(4) . . ?
C77 C76 H76A 108.7 . . ?
C75 C76 H76A 108.7 . . ?
C77 C76 H76B 108.7 . . ?
C75 C76 H76B 108.7 . . ?
H76A C76 H76B 107.6 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O7 N1 C53 125.6(2) . . ?
O7 N1 C47 119.6(2) . . ?
C53 N1 C47 113.2(2) . . ?
O8 N2 C53 125.7(3) . . ?
O8 N2 C50 122.1(2) . . ?
C53 N2 C50 112.0(2) . . ?
O10 N3 C22 126.0(2) . . ?
O10 N3 C16 119.8(2) . . ?
C22 N3 C16 113.3(2) . . ?
O11 N4 C22 125.6(3) . . ?
O11 N4 C19 122.1(3) . . ?
C22 N4 C19 111.9(2) . . ?
C2 O1 Tb1 135.25(17) . . ?
C4 O2 Tb1 132.66(17) . . ?
C7 O3 Tb1 132.85(19) . . ?
C9 O4 Tb1 133.70(19) . . ?
C12 O5 Tb1 135.37(18) . . ?
C14 O6 Tb1 133.15(18) . . ?
N1 O7 Tb1 137.46(16) . . ?
C59 O9 C60 119.2(3) . . ?
N3 O10 Tb1 135.54(16) . . ?
O5 Tb1 O1 139.55(7) . . ?
O5 Tb1 O7 98.00(7) . . ?
O1 Tb1 O7 94.52(6) . . ?
O5 Tb1 O10 92.25(6) . . ?
O1 Tb1 O10 102.64(6) . . ?
O7 Tb1 O10 139.51(7) . . ?
O5 Tb1 O4 74.95(7) . . ?
O1 Tb1 O4 145.14(7) . . ?
O7 Tb1 O4 70.41(7) . . ?
O10 Tb1 O4 74.78(6) . . ?
O5 Tb1 O3 147.51(7) . . ?
O1 Tb1 O3 72.90(6) . . ?
O7 Tb1 O3 75.94(6) . . ?
O10 Tb1 O3 74.63(6) . . ?
O4 Tb1 O3 72.97(7) . . ?
O5 Tb1 O6 72.90(6) . . ?
O1 Tb1 O6 74.46(6) . . ?
O7 Tb1 O6 72.79(7) . . ?
O10 Tb1 O6 147.10(7) . . ?
O4 Tb1 O6 126.23(6) . . ?
O3 Tb1 O6 132.15(6) . . ?
O5 Tb1 O2 75.61(7) . . ?
O1 Tb1 O2 72.66(6) . . ?
O7 Tb1 O2 145.97(7) . . ?
O10 Tb1 O2 74.51(7) . . ?
O4 Tb1 O2 136.03(7) . . ?
O3 Tb1 O2 126.50(6) . . ?
O6 Tb1 O2 73.41(6) . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR FH6883                                                 #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################
