# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1897582'
loop_
_audit_author_name
_audit_author_address
'Xiaoqing Liu'
;Nankai University
China
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2019-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C64 H44 F36 N4 O16 S2 Tb2)'
_chemical_formula_sum            'C32 H22 F18 N2 O8 S Tb'
_chemical_formula_weight         1095.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1O1TB1
_chemical_oxdiff_usercomment     TBL11A
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.8845(9)
_cell_length_b                   17.2985(7)
_cell_length_c                   29.7057(11)
_cell_angle_alpha                90
_cell_angle_beta                 129.695(2)
_cell_angle_gamma                90
_cell_volume                     8257.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6834
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      29.2117
_cell_measurement_theta_min      2.9168
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36659
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      120(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   39.00   93.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  178.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
  2 omega  -95.00  -36.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6622 -178.0000  150.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00  -39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6622 -178.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6622   37.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
  5 omega  -56.00    3.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6622  -57.0000  120.0000 59
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0098778000
_diffrn_orient_matrix_UB_12      -0.0362159000
_diffrn_orient_matrix_UB_13      0.0106499000
_diffrn_orient_matrix_UB_21      0.0304382000
_diffrn_orient_matrix_UB_22      -0.0044729000
_diffrn_orient_matrix_UB_23      0.0157392000
_diffrn_orient_matrix_UB_31      -0.0116610000
_diffrn_orient_matrix_UB_32      0.0186716000
_diffrn_orient_matrix_UB_33      0.0245683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11283
_reflns_number_total             14526
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         14526
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0441
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-F30A
 1.31 with sigma of 0.02
 C59-F28B
 1.31 with sigma of 0.02
 C59-F29B
 1.31 with sigma of 0.02
 F30A-F29B
 2.2 with sigma of 0.02
 F29B-F28B
 2.2 with sigma of 0.02
 F28B-F30A
 2.2 with sigma of 0.02
 C59-F30B
 1.31 with sigma of 0.02
 C59-F28A
 1.31 with sigma of 0.02
 C59-F29A
 1.31 with sigma of 0.02
 F30B-F29A
 2.2 with sigma of 0.02
 F29A-F28A
 2.2 with sigma of 0.02
 F28A-F30B
 2.2 with sigma of 0.02
 C58-F27A
 1.31 with sigma of 0.02
 C58-F26B
 1.31 with sigma of 0.02
 C58-F25A
 1.31 with sigma of 0.02
 F25A-F26B
 2.2 with sigma of 0.02
 F26B-F27A
 2.2 with sigma of 0.02
 F27A-F25A
 2.2 with sigma of 0.02
 C63-F32B
 1.32 with sigma of 0.02
 C63-F33A
 1.32 with sigma of 0.02
 C63-F31B
 1.32 with sigma of 0.02
 F32B-F33A
 2.13 with sigma of 0.02
 F33A-F31B
 2.13 with sigma of 0.02
 F31B-F32B
 2.13 with sigma of 0.02
 C63-F32A
 1.32 with sigma of 0.02
 C63-F33B
 1.32 with sigma of 0.02
 C63-F31A
 1.32 with sigma of 0.02
 F32A-F33B
 2.13 with sigma of 0.02
 F33B-F31A
 2.13 with sigma of 0.02
 F31A-F32A
 2.13 with sigma of 0.02
 C58-F27B
 1.31 with sigma of 0.02
 C58-F26A
 1.31 with sigma of 0.02
 C58-F25B
 1.31 with sigma of 0.02
 F25B-F26A
 2.2 with sigma of 0.02
 F26A-F27B
 2.2 with sigma of 0.02
 F27B-F25B
 2.2 with sigma of 0.02
3. Rigid bond restraints
 F31B, F32B, F33A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F32A, F33B, F31A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F32B \\sim F33A \\sim F31B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
F32A \\sim F33B \\sim F31A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F28A) \\sim Ueq, Uanis(F28B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(F32B) \\sim Ueq, Uanis(F33A) \\sim Ueq, Uanis(F31B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(F32A) \\sim Ueq, Uanis(F33B) \\sim Ueq, Uanis(F31A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(F27B) \\sim Ueq, Uanis(F25B) \\sim Ueq, Uanis(F26A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(F27A) \\sim Ueq, Uanis(F26B) \\sim Ueq, Uanis(F25A) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(F31B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(F30B) = Uanis(F29A) = Uanis(F28A)
Uanis(F28B) = Uanis(F29B) = Uanis(F30A)
5. Others
 Sof(F28B)=Sof(F29B)=Sof(F30A)=1-FVAR(1)
 Sof(F28A)=Sof(F29A)=Sof(F30B)=FVAR(1)
 Sof(F25B)=Sof(F26A)=Sof(F27B)=1-FVAR(2)
 Sof(F25A)=Sof(F26B)=Sof(F27A)=FVAR(2)
 Sof(F31B)=Sof(F32B)=Sof(F33A)=1-FVAR(3)
 Sof(F31A)=Sof(F32A)=Sof(F33B)=FVAR(3)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C19(H19),
 C24(H24), C29(H29), C35(H35), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C51(H51), C56(H56), C61(H61)
6.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C17(H17a,H17b,
 H17c), C46(H46a,H46b,H46c), C47(H47a,H47b,H47c), C48(H48a,H48b,H48c), C49(H49a,
 H49b,H49c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.0259(3) 0.5715(3) 0.23696(19) 0.0149(11) Uani 1 1 d . . . . .
C2 C 0.1050(3) 0.5700(3) 0.2952(2) 0.0162(11) Uani 1 1 d . . . . .
C3 C 0.1693(3) 0.6219(3) 0.32036(19) 0.0173(11) Uani 1 1 d . . . . .
H3 H 0.166679 0.667406 0.301325 0.021 Uiso 1 1 calc R . . . .
C4 C 0.2403(3) 0.6003(3) 0.3780(2) 0.0180(12) Uani 1 1 d . . . . .
C5 C 0.2249(3) 0.5332(3) 0.3939(2) 0.0322(15) Uani 1 1 d . . . . .
H5 H 0.264389 0.510287 0.431311 0.039 Uiso 1 1 calc R . . . .
C6 C 0.3190(3) 0.6437(3) 0.4172(2) 0.0196(12) Uani 1 1 d . . . . .
C7 C 0.3224(3) 0.7231(3) 0.4110(2) 0.0233(12) Uani 1 1 d . . . . .
H7 H 0.274424 0.749831 0.379085 0.028 Uiso 1 1 calc R . . . .
C8 C 0.3962(3) 0.7633(3) 0.4516(2) 0.0292(14) Uani 1 1 d . . . . .
H8 H 0.398205 0.817313 0.446942 0.035 Uiso 1 1 calc R . . . .
C9 C 0.4662(3) 0.7258(4) 0.4983(2) 0.0374(16) Uani 1 1 d . . . . .
H9 H 0.515762 0.754103 0.526318 0.045 Uiso 1 1 calc R . . . .
C10 C 0.4643(3) 0.6474(4) 0.5044(2) 0.0379(16) Uani 1 1 d . . . . .
H10 H 0.512793 0.621098 0.536163 0.045 Uiso 1 1 calc R . . . .
C11 C 0.3912(3) 0.6067(3) 0.4641(2) 0.0298(14) Uani 1 1 d . . . . .
H11 H 0.390350 0.552373 0.468569 0.036 Uiso 1 1 calc R . . . .
C12 C -0.0806(3) 0.6083(3) 0.13828(19) 0.0214(12) Uani 1 1 d . . . . .
C13 C -0.1097(3) 0.5350(3) 0.1522(2) 0.0233(13) Uani 1 1 d . . . . .
C14 C -0.0460(3) 0.5910(3) 0.1079(2) 0.0340(14) Uani 1 1 d . . . . .
H14A H -0.004253 0.549879 0.128967 0.051 Uiso 1 1 calc GR . . . .
H14B H -0.020161 0.637635 0.107100 0.051 Uiso 1 1 calc GR . . . .
H14C H -0.091152 0.574049 0.067712 0.051 Uiso 1 1 calc GR . . . .
C15 C -0.1448(3) 0.6727(3) 0.1074(2) 0.0337(15) Uani 1 1 d . . . . .
H15A H -0.195389 0.653614 0.069998 0.051 Uiso 1 1 calc GR . . . .
H15B H -0.122259 0.716264 0.100344 0.051 Uiso 1 1 calc GR . . . .
H15C H -0.158218 0.689790 0.132012 0.051 Uiso 1 1 calc GR . . . .
C16 C -0.1432(3) 0.4696(3) 0.1080(2) 0.0325(15) Uani 1 1 d . . . . .
H16A H -0.190478 0.488405 0.069062 0.049 Uiso 1 1 calc GR . . . .
H16B H -0.161489 0.426945 0.119166 0.049 Uiso 1 1 calc GR . . . .
H16C H -0.099332 0.451383 0.107464 0.049 Uiso 1 1 calc GR . . . .
C17 C -0.1695(3) 0.5536(3) 0.1634(2) 0.0337(15) Uani 1 1 d . . . . .
H17A H -0.147943 0.597372 0.190452 0.051 Uiso 1 1 calc GR . . . .
H17B H -0.175070 0.508445 0.180557 0.051 Uiso 1 1 calc GR . . . .
H17C H -0.224025 0.567011 0.126359 0.051 Uiso 1 1 calc GR . . . .
C18 C -0.1424(3) 0.3481(3) 0.2655(2) 0.0264(13) Uani 1 1 d . . . . .
C19 C -0.0872(3) 0.3650(3) 0.3255(2) 0.0279(13) Uani 1 1 d . . . . .
H19 H -0.108097 0.376671 0.345248 0.034 Uiso 1 1 calc R . . . .
C20 C -0.0014(3) 0.3645(3) 0.3562(2) 0.0246(13) Uani 1 1 d . . . . .
C21 C -0.2359(4) 0.3467(4) 0.2350(3) 0.0442(17) Uani 1 1 d . . . . .
C22 C 0.0563(4) 0.3818(4) 0.4222(3) 0.0396(16) Uani 1 1 d . . . . .
C23 C 0.0005(3) 0.1711(3) 0.1702(2) 0.0224(12) Uani 1 1 d . . . . .
C24 C -0.0709(3) 0.1928(3) 0.1155(2) 0.0264(13) Uani 1 1 d . . . . .
H24 H -0.083576 0.169374 0.081643 0.032 Uiso 1 1 calc R . . . .
C25 C -0.1243(3) 0.2483(3) 0.1090(2) 0.0189(12) Uani 1 1 d . . . . .
C26 C 0.0556(3) 0.1091(3) 0.1728(2) 0.0314(14) Uani 1 1 d . . . . .
C27 C -0.2014(3) 0.2656(3) 0.0452(2) 0.0263(13) Uani 1 1 d . . . . .
C28 C 0.1948(3) 0.3175(3) 0.3040(2) 0.0240(13) Uani 1 1 d . . . . .
C29 C 0.1822(3) 0.3350(3) 0.2533(2) 0.0236(13) Uani 1 1 d . . . . .
H29 H 0.228631 0.336717 0.254380 0.028 Uiso 1 1 calc R . . . .
C30 C 0.1031(3) 0.3501(3) 0.2009(2) 0.0211(12) Uani 1 1 d . . . . .
C31 C 0.2830(3) 0.3075(4) 0.3615(2) 0.0325(14) Uani 1 1 d . . . . .
C32 C 0.0954(3) 0.3653(3) 0.1472(2) 0.0300(14) Uani 1 1 d . . . . .
C33 C 0.5324(3) 0.3204(3) 0.2593(2) 0.0155(11) Uani 1 1 d . . . . .
C34 C 0.5169(3) 0.3231(3) 0.2049(2) 0.0151(11) Uani 1 1 d . . . . .
C35 C 0.4783(3) 0.3795(3) 0.16273(19) 0.0171(11) Uani 1 1 d . . . . .
H35 H 0.452774 0.423776 0.164195 0.020 Uiso 1 1 calc R . . . .
C36 C 0.4804(3) 0.3651(3) 0.1172(2) 0.0166(11) Uani 1 1 d . . . . .
C37 C 0.5214(3) 0.2976(3) 0.1263(2) 0.0189(12) Uani 1 1 d . . . . .
H37 H 0.528848 0.278457 0.099954 0.023 Uiso 1 1 calc R . . . .
C38 C 0.4430(3) 0.4148(3) 0.0649(2) 0.0171(11) Uani 1 1 d . . . . .
C39 C 0.4315(3) 0.4935(3) 0.0671(2) 0.0274(13) Uani 1 1 d . . . . .
H39 H 0.443931 0.515358 0.101283 0.033 Uiso 1 1 calc R . . . .
C40 C 0.4019(3) 0.5400(3) 0.0193(2) 0.0321(14) Uani 1 1 d . . . . .
H40 H 0.394636 0.593785 0.021118 0.039 Uiso 1 1 calc R . . . .
C41 C 0.3827(3) 0.5091(3) -0.0307(2) 0.0316(14) Uani 1 1 d . . . . .
H41 H 0.362448 0.541422 -0.063221 0.038 Uiso 1 1 calc R . . . .
C42 C 0.3932(3) 0.4311(3) -0.0334(2) 0.0272(13) Uani 1 1 d . . . . .
H42 H 0.380444 0.409498 -0.067719 0.033 Uiso 1 1 calc R . . . .
C43 C 0.4223(3) 0.3842(3) 0.0140(2) 0.0257(13) Uani 1 1 d . . . . .
H43 H 0.428215 0.330213 0.011582 0.031 Uiso 1 1 calc R . . . .
C44 C 0.5982(3) 0.2817(3) 0.35631(19) 0.0152(11) Uani 1 1 d . . . . .
C45 C 0.5412(3) 0.3520(3) 0.3412(2) 0.0178(11) Uani 1 1 d . . . . .
C46 C 0.6884(3) 0.3050(3) 0.3870(2) 0.0250(13) Uani 1 1 d . . . . .
H46A H 0.689069 0.346638 0.364873 0.038 Uiso 1 1 calc GR . . . .
H46B H 0.718944 0.260305 0.388945 0.038 Uiso 1 1 calc GR . . . .
H46C H 0.714873 0.323047 0.426646 0.038 Uiso 1 1 calc GR . . . .
C47 C 0.5924(3) 0.2158(3) 0.3874(2) 0.0240(13) Uani 1 1 d . . . . .
H47A H 0.603638 0.235526 0.422730 0.036 Uiso 1 1 calc GR . . . .
H47B H 0.633507 0.176042 0.398177 0.036 Uiso 1 1 calc GR . . . .
H47C H 0.536467 0.193409 0.361257 0.036 Uiso 1 1 calc GR . . . .
C48 C 0.5807(3) 0.4163(3) 0.3854(2) 0.0307(14) Uani 1 1 d . . . . .
H48A H 0.601412 0.395976 0.423407 0.046 Uiso 1 1 calc GR . . . .
H48B H 0.539322 0.456715 0.372656 0.046 Uiso 1 1 calc GR . . . .
H48C H 0.627135 0.438183 0.389082 0.046 Uiso 1 1 calc GR . . . .
C49 C 0.4573(3) 0.3286(3) 0.3234(2) 0.0277(13) Uani 1 1 d . . . . .
H49A H 0.434288 0.285258 0.295880 0.042 Uiso 1 1 calc GR . . . .
H49B H 0.418868 0.372544 0.304737 0.042 Uiso 1 1 calc GR . . . .
H49C H 0.464828 0.312992 0.358261 0.042 Uiso 1 1 calc GR . . . .
C50 C 0.6750(3) 0.0534(3) 0.2672(2) 0.0235(13) Uani 1 1 d . . . . .
C51 C 0.7223(3) 0.0375(3) 0.3267(2) 0.0254(13) Uani 1 1 d . . . . .
H51 H 0.780642 0.030552 0.349641 0.031 Uiso 1 1 calc R . . . .
C52 C 0.6874(3) 0.0315(3) 0.3537(2) 0.0233(13) Uani 1 1 d . . . . .
C53 C 0.7169(4) 0.0539(4) 0.2403(3) 0.0389(16) Uani 1 1 d . . . . .
C54 C 0.7450(4) 0.0097(3) 0.4186(3) 0.0379(16) Uani 1 1 d . . . . .
C55 C 0.2950(3) 0.0332(3) 0.1727(2) 0.0186(12) Uani 1 1 d . . . . .
C56 C 0.2968(3) 0.0587(3) 0.2174(2) 0.0235(12) Uani 1 1 d . . . . .
H56 H 0.245753 0.063494 0.210383 0.028 Uiso 1 1 calc R . . . .
C57 C 0.3703(3) 0.0778(3) 0.2723(2) 0.0229(12) Uani 1 1 d . . . . .
C58 C 0.2096(3) 0.0138(3) 0.1134(2) 0.0358(15) Uani 1 1 d D U . . .
C59 C 0.3638(4) 0.0988(4) 0.3187(3) 0.0498(18) Uani 1 1 d D U . . .
C60 C 0.3742(3) 0.1441(3) 0.0983(2) 0.0217(12) Uani 1 1 d . . . . .
C61 C 0.3270(3) 0.1971(3) 0.1011(2) 0.0252(13) Uani 1 1 d . . . . .
H61 H 0.281665 0.222333 0.066412 0.030 Uiso 1 1 calc R . . . .
C62 C 0.3447(3) 0.2137(3) 0.1533(2) 0.0240(13) Uani 1 1 d . . . . .
C63 C 0.3540(3) 0.1321(3) 0.0388(2) 0.0328(14) Uani 1 1 d D . . . .
C64 C 0.2907(3) 0.2746(3) 0.1531(2) 0.0252(13) Uani 1 1 d . . . . .
F1 F -0.2550(2) 0.3718(2) 0.26681(17) 0.0792(15) Uani 1 1 d . . . . .
F2 F -0.26333(19) 0.2747(2) 0.21892(16) 0.0603(11) Uani 1 1 d . . . . .
F3 F -0.2791(2) 0.3874(3) 0.18595(19) 0.0805(14) Uani 1 1 d . . . . .
F4 F 0.0185(2) 0.4110(3) 0.44052(15) 0.0755(13) Uani 1 1 d . . . . .
F5 F 0.0922(3) 0.3174(2) 0.45232(15) 0.0842(15) Uani 1 1 d . . . . .
F6 F 0.1159(2) 0.4296(3) 0.43843(14) 0.0848(15) Uani 1 1 d . . . . .
F7 F -0.24924(16) 0.32069(17) 0.04074(12) 0.0336(8) Uani 1 1 d . . . . .
F8 F -0.17928(17) 0.28635(18) 0.01368(12) 0.0392(8) Uani 1 1 d . . . . .
F9 F -0.24944(16) 0.20171(16) 0.01944(11) 0.0284(7) Uani 1 1 d . . . . .
F10 F 0.1325(2) 0.1330(2) 0.20324(17) 0.0648(12) Uani 1 1 d . . . . .
F11 F 0.0585(2) 0.04606(18) 0.19952(15) 0.0532(10) Uani 1 1 d . . . . .
F12 F 0.0293(2) 0.0862(2) 0.12114(14) 0.0601(11) Uani 1 1 d . . . . .
F13 F 0.30064(19) 0.3615(2) 0.39976(14) 0.0628(12) Uani 1 1 d . . . . .
F14 F 0.34101(18) 0.3130(2) 0.35583(15) 0.0622(12) Uani 1 1 d . . . . .
F15 F 0.29400(18) 0.2403(2) 0.38615(14) 0.0555(11) Uani 1 1 d . . . . .
F16 F 0.16563(19) 0.38822(19) 0.15883(14) 0.0470(9) Uani 1 1 d . . . . .
F17 F 0.0733(2) 0.3007(2) 0.11587(14) 0.0605(11) Uani 1 1 d . . . . .
F18 F 0.0386(2) 0.4175(2) 0.11277(17) 0.0831(15) Uani 1 1 d . . . . .
F19 F 0.6944(2) 0.1135(2) 0.20570(17) 0.0613(11) Uani 1 1 d . . . . .
F20 F 0.7994(2) 0.0511(3) 0.27858(17) 0.0767(14) Uani 1 1 d . . . . .
F21 F 0.6935(2) -0.0091(2) 0.20626(18) 0.0682(12) Uani 1 1 d . . . . .
F22 F 0.7470(2) 0.0653(2) 0.44965(13) 0.0657(12) Uani 1 1 d . . . . .
F23 F 0.8226(2) -0.0053(3) 0.44134(15) 0.0748(14) Uani 1 1 d . . . . .
F24 F 0.7182(2) -0.0528(2) 0.42799(13) 0.0524(10) Uani 1 1 d . . . . .
F25A F 0.1733(6) 0.0849(4) 0.0853(4) 0.055(3) Uani 0.496(13) 1 d D U P A 1
F25B F 0.1505(5) 0.0542(7) 0.1007(4) 0.071(4) Uani 0.504(13) 1 d D U P A 2
F26A F 0.2128(8) 0.0095(7) 0.0709(5) 0.049(3) Uani 0.504(13) 1 d D U P A 2
F26B F 0.2124(7) -0.0253(6) 0.0781(5) 0.053(4) Uani 0.496(13) 1 d D U P A 1
F27A F 0.1567(5) -0.0137(8) 0.1184(3) 0.056(4) Uani 0.496(13) 1 d D U P A 1
F27B F 0.1927(5) -0.0630(5) 0.1179(3) 0.055(3) Uani 0.504(13) 1 d D U P A 2
F28A F 0.4250(6) 0.1407(6) 0.3616(5) 0.0436(16) Uani 0.583(7) 1 d D U P B 2
F28B F 0.4302(8) 0.1296(7) 0.3666(6) 0.041(2) Uani 0.417(7) 1 d D U P B 1
F29A F 0.3794(3) 0.0253(3) 0.3502(2) 0.0436(16) Uani 0.583(7) 1 d D . P B 2
F29B F 0.3189(5) 0.0583(5) 0.3232(3) 0.041(2) Uani 0.417(7) 1 d D . P B 1
F30A F 0.3092(4) 0.1728(5) 0.2931(3) 0.041(2) Uani 0.417(7) 1 d D . P B 1
F30B F 0.2939(3) 0.1179(4) 0.3027(2) 0.0436(16) Uani 0.583(7) 1 d D . P B 2
F31A F 0.4201(3) 0.1395(4) 0.04340(18) 0.075(2) Uani 0.892(8) 1 d D U P C 1
F31B F 0.4020(16) 0.0785(14) 0.0399(12) 0.029(9) Uani 0.108(8) 1 d D U P C 2
F32A F 0.3249(4) 0.0620(3) 0.01949(18) 0.076(2) Uani 0.892(8) 1 d D U P C 1
F32B F 0.2771(11) 0.1092(18) -0.0045(11) 0.032(10) Uani 0.108(8) 1 d D U P C 2
F33A F 0.363(2) 0.1960(11) 0.0179(12) 0.038(10) Uani 0.108(8) 1 d D U P C 2
F33B F 0.2969(3) 0.1797(3) -0.00200(19) 0.080(2) Uani 0.892(8) 1 d D U P C 1
F34 F 0.33256(17) 0.33985(17) 0.17851(13) 0.0382(8) Uani 1 1 d . . . . .
F35 F 0.22177(18) 0.29350(18) 0.09964(13) 0.0464(9) Uani 1 1 d . . . . .
F36 F 0.26767(18) 0.24960(18) 0.18332(14) 0.0447(9) Uani 1 1 d . . . . .
Tb1 Tb -0.00533(2) 0.30996(2) 0.24594(2) 0.01481(7) Uani 1 1 d . . . . .
Tb2 Tb 0.49146(2) 0.07946(2) 0.23614(2) 0.01491(7) Uani 1 1 d . . . . .
N1 N -0.0288(2) 0.5121(2) 0.20988(17) 0.0191(10) Uani 1 1 d . . . . .
N2 N -0.0084(2) 0.6318(2) 0.19969(16) 0.0168(9) Uani 1 1 d . . . . .
N3 N 0.5636(2) 0.2594(2) 0.29602(16) 0.0157(9) Uani 1 1 d . . . . .
N4 N 0.5230(2) 0.3780(2) 0.28517(16) 0.0163(9) Uani 1 1 d . . . . .
O1 O -0.01933(19) 0.44765(17) 0.23513(13) 0.0225(8) Uani 1 1 d . . . . .
O2 O 0.02332(18) 0.70049(17) 0.21237(13) 0.0197(8) Uani 1 1 d . . . . .
O3 O -0.12644(18) 0.33164(18) 0.23289(14) 0.0195(8) Uani 1 1 d . . . . .
O4 O 0.03592(18) 0.35009(18) 0.33728(13) 0.0189(8) Uani 1 1 d . . . . .
O5 O 0.02826(18) 0.19593(18) 0.21935(14) 0.0181(8) Uani 1 1 d . . . . .
O6 O -0.11843(18) 0.28514(18) 0.14734(13) 0.0185(8) Uani 1 1 d . . . . .
O7 O 0.13998(18) 0.30931(19) 0.30958(14) 0.0213(8) Uani 1 1 d . . . . .
O8 O 0.03611(19) 0.35106(19) 0.19169(14) 0.0220(8) Uani 1 1 d . . . . .
O9 O 0.57856(18) 0.19195(17) 0.28519(13) 0.0171(8) Uani 1 1 d . . . . .
O10 O 0.49041(18) 0.44447(17) 0.26155(13) 0.0194(8) Uani 1 1 d . . . . .
O11 O 0.5980(2) 0.06600(18) 0.23141(14) 0.0216(8) Uani 1 1 d . . . . .
O12 O 0.61345(19) 0.04182(17) 0.33179(13) 0.0198(8) Uani 1 1 d . . . . .
O13 O 0.44315(19) 0.07769(18) 0.28904(13) 0.0210(8) Uani 1 1 d . . . . .
O14 O 0.35648(19) 0.02406(18) 0.17409(14) 0.0225(8) Uani 1 1 d . . . . .
O15 O 0.43297(19) 0.10321(18) 0.13844(13) 0.0201(8) Uani 1 1 d . . . . .
O16 O 0.40183(18) 0.18723(18) 0.20310(13) 0.0184(8) Uani 1 1 d . . . . .
S1 S 0.13018(8) 0.49437(8) 0.34170(6) 0.0344(4) Uani 1 1 d . . . . .
S2 S 0.55783(7) 0.25117(7) 0.18899(5) 0.0200(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.440(6) . ?
C1 N1 1.354(5) . ?
C1 N2 1.347(5) . ?
C2 C3 1.373(6) . ?
C2 S1 1.723(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(6) . ?
C4 C5 1.366(6) . ?
C4 C6 1.475(6) . ?
C5 H5 0.9500 . ?
C5 S1 1.689(5) . ?
C6 C7 1.394(6) . ?
C6 C11 1.393(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.391(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.570(7) . ?
C12 C14 1.504(7) . ?
C12 C15 1.520(6) . ?
C12 N2 1.501(5) . ?
C13 C16 1.521(6) . ?
C13 C17 1.518(7) . ?
C13 N1 1.501(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.401(7) . ?
C18 C21 1.541(7) . ?
C18 O3 1.243(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(6) . ?
C20 C22 1.538(7) . ?
C20 O4 1.245(6) . ?
C21 F1 1.313(7) . ?
C21 F2 1.326(6) . ?
C21 F3 1.323(7) . ?
C22 F4 1.313(6) . ?
C22 F5 1.321(7) . ?
C22 F6 1.304(7) . ?
C23 C24 1.381(6) . ?
C23 C26 1.540(7) . ?
C23 O5 1.254(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(7) . ?
C25 C27 1.541(6) . ?
C25 O6 1.240(5) . ?
C26 F10 1.309(6) . ?
C26 F11 1.328(6) . ?
C26 F12 1.316(6) . ?
C27 F7 1.324(6) . ?
C27 F8 1.333(6) . ?
C27 F9 1.353(5) . ?
C28 C29 1.387(7) . ?
C28 C31 1.523(7) . ?
C28 O7 1.265(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(6) . ?
C30 C32 1.523(7) . ?
C30 O8 1.242(5) . ?
C31 F13 1.330(6) . ?
C31 F14 1.329(6) . ?
C31 F15 1.314(6) . ?
C32 F16 1.333(6) . ?
C32 F17 1.333(6) . ?
C32 F18 1.311(6) . ?
C33 C34 1.433(6) . ?
C33 N3 1.349(5) . ?
C33 N4 1.347(6) . ?
C34 C35 1.372(6) . ?
C34 S2 1.737(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.404(6) . ?
C36 C37 1.369(6) . ?
C36 C38 1.487(6) . ?
C37 H37 0.9500 . ?
C37 S2 1.697(5) . ?
C38 C39 1.392(6) . ?
C38 C43 1.385(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.386(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.555(6) . ?
C44 C46 1.533(6) . ?
C44 C47 1.518(6) . ?
C44 N3 1.491(5) . ?
C45 C48 1.503(6) . ?
C45 C49 1.529(6) . ?
C45 N4 1.518(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
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 C51 1.394(7) . ?
C50 C53 1.517(7) . ?
C50 O11 1.256(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(7) . ?
C52 C54 1.532(7) . ?
C52 O12 1.248(5) . ?
C53 F19 1.312(6) . ?
C53 F20 1.327(6) . ?
C53 F21 1.348(7) . ?
C54 F22 1.315(6) . ?
C54 F23 1.323(6) . ?
C54 F24 1.325(6) . ?
C55 C56 1.376(6) . ?
C55 C58 1.544(7) . ?
C55 O14 1.269(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(6) . ?
C57 C59 1.513(7) . ?
C57 O13 1.263(5) . ?
C58 F25A 1.406(9) . ?
C58 F25B 1.250(8) . ?
C58 F26A 1.308(11) . ?
C58 F26B 1.280(10) . ?
C58 F27A 1.295(8) . ?
C58 F27B 1.402(8) . ?
C59 F28A 1.304(10) . ?
C59 F28B 1.308(12) . ?
C59 F29A 1.487(8) . ?
C59 F29B 1.245(8) . ?
C59 F30A 1.551(9) . ?
C59 F30B 1.256(7) . ?
C60 C61 1.387(7) . ?
C60 C63 1.548(7) . ?
C60 O15 1.249(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.373(7) . ?
C62 C64 1.542(7) . ?
C62 O16 1.253(5) . ?
C63 F31A 1.304(6) . ?
C63 F31B 1.350(15) . ?
C63 F32A 1.313(6) . ?
C63 F32B 1.324(15) . ?
C63 F33A 1.340(15) . ?
C63 F33B 1.312(6) . ?
C64 F34 1.328(6) . ?
C64 F35 1.335(5) . ?
C64 F36 1.331(6) . ?
Tb1 O1 2.396(3) . ?
Tb1 O2 2.420(3) 2_545 ?
Tb1 O3 2.331(3) . ?
Tb1 O4 2.366(3) . ?
Tb1 O5 2.390(3) . ?
Tb1 O6 2.346(3) . ?
Tb1 O7 2.336(3) . ?
Tb1 O8 2.373(3) . ?
Tb2 O9 2.415(3) . ?
Tb2 O10 2.360(3) 2_645 ?
Tb2 O11 2.330(3) . ?
Tb2 O12 2.396(3) . ?
Tb2 O13 2.348(3) . ?
Tb2 O14 2.372(3) . ?
Tb2 O15 2.357(3) . ?
Tb2 O16 2.365(3) . ?
N1 O1 1.286(5) . ?
N2 O2 1.294(4) . ?
N3 O9 1.300(4) . ?
N4 O10 1.291(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 125.9(4) . . ?
N2 C1 C2 126.9(4) . . ?
N2 C1 N1 107.2(4) . . ?
C1 C2 S1 120.3(4) . . ?
C3 C2 C1 127.9(4) . . ?
C3 C2 S1 111.7(3) . . ?
C2 C3 H3 123.6 . . ?
C2 C3 C4 112.8(4) . . ?
C4 C3 H3 123.6 . . ?
C3 C4 C6 126.5(4) . . ?
C5 C4 C3 110.2(4) . . ?
C5 C4 C6 123.3(4) . . ?
C4 C5 H5 122.7 . . ?
C4 C5 S1 114.7(4) . . ?
S1 C5 H5 122.7 . . ?
C7 C6 C4 121.5(4) . . ?
C11 C6 C4 120.2(4) . . ?
C11 C6 C7 118.1(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(5) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 119.3 . . ?
C10 C11 C6 121.4(5) . . ?
C10 C11 H11 119.3 . . ?
C14 C12 C13 114.3(4) . . ?
C14 C12 C15 111.2(4) . . ?
C15 C12 C13 114.2(4) . . ?
N2 C12 C13 99.0(4) . . ?
N2 C12 C14 106.8(4) . . ?
N2 C12 C15 110.4(4) . . ?
C16 C13 C12 114.6(4) . . ?
C17 C13 C12 113.4(4) . . ?
C17 C13 C16 110.9(4) . . ?
N1 C13 C12 99.8(4) . . ?
N1 C13 C16 110.5(4) . . ?
N1 C13 C17 106.8(4) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C21 117.1(5) . . ?
O3 C18 C19 128.8(5) . . ?
O3 C18 C21 114.0(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C22 117.8(5) . . ?
O4 C20 C19 128.1(5) . . ?
O4 C20 C22 114.0(5) . . ?
F1 C21 C18 115.1(5) . . ?
F1 C21 F2 108.0(5) . . ?
F1 C21 F3 108.0(5) . . ?
F2 C21 C18 108.7(5) . . ?
F3 C21 C18 110.9(5) . . ?
F3 C21 F2 105.7(5) . . ?
F4 C22 C20 114.4(5) . . ?
F4 C22 F5 106.0(5) . . ?
F5 C22 C20 110.1(5) . . ?
F6 C22 C20 112.4(5) . . ?
F6 C22 F4 106.7(5) . . ?
F6 C22 F5 106.8(5) . . ?
C24 C23 C26 117.2(5) . . ?
O5 C23 C24 128.8(5) . . ?
O5 C23 C26 113.9(4) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(5) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C27 114.8(5) . . ?
O6 C25 C24 128.9(4) . . ?
O6 C25 C27 116.2(4) . . ?
F10 C26 C23 111.2(5) . . ?
F10 C26 F11 106.2(4) . . ?
F10 C26 F12 108.4(5) . . ?
F11 C26 C23 110.4(5) . . ?
F12 C26 C23 114.1(4) . . ?
F12 C26 F11 106.0(5) . . ?
F7 C27 C25 113.1(4) . . ?
F7 C27 F8 108.2(4) . . ?
F7 C27 F9 107.0(4) . . ?
F8 C27 C25 110.9(4) . . ?
F8 C27 F9 106.6(4) . . ?
F9 C27 C25 110.6(4) . . ?
C29 C28 C31 119.8(5) . . ?
O7 C28 C29 127.4(5) . . ?
O7 C28 C31 112.8(5) . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(5) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C32 117.4(4) . . ?
O8 C30 C29 128.0(5) . . ?
O8 C30 C32 114.6(4) . . ?
F13 C31 C28 110.8(4) . . ?
F14 C31 C28 113.5(5) . . ?
F14 C31 F13 106.3(5) . . ?
F15 C31 C28 112.4(5) . . ?
F15 C31 F13 106.9(5) . . ?
F15 C31 F14 106.6(5) . . ?
F16 C32 C30 114.7(5) . . ?
F16 C32 F17 105.3(4) . . ?
F17 C32 C30 110.1(4) . . ?
F18 C32 C30 111.9(4) . . ?
F18 C32 F16 107.2(5) . . ?
F18 C32 F17 107.2(5) . . ?
N3 C33 C34 125.6(4) . . ?
N4 C33 C34 127.6(4) . . ?
N4 C33 N3 106.8(4) . . ?
C33 C34 S2 119.2(4) . . ?
C35 C34 C33 129.1(5) . . ?
C35 C34 S2 111.5(4) . . ?
C34 C35 H35 123.5 . . ?
C34 C35 C36 113.1(4) . . ?
C36 C35 H35 123.5 . . ?
C35 C36 C38 125.8(4) . . ?
C37 C36 C35 111.1(4) . . ?
C37 C36 C38 123.0(4) . . ?
C36 C37 H37 123.0 . . ?
C36 C37 S2 114.0(4) . . ?
S2 C37 H37 123.0 . . ?
C39 C38 C36 120.4(4) . . ?
C43 C38 C36 120.6(4) . . ?
C43 C38 C39 118.9(5) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 C38 119.7(5) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(5) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.2 . . ?
C40 C41 C42 119.7(5) . . ?
C42 C41 H41 120.2 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(5) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 H43 119.5 . . ?
C42 C43 C38 120.9(5) . . ?
C42 C43 H43 119.5 . . ?
C46 C44 C45 112.9(4) . . ?
C47 C44 C45 114.8(4) . . ?
C47 C44 C46 112.4(4) . . ?
N3 C44 C45 99.2(3) . . ?
N3 C44 C46 104.5(4) . . ?
N3 C44 C47 111.7(4) . . ?
C48 C45 C44 115.8(4) . . ?
C48 C45 C49 111.4(4) . . ?
C48 C45 N4 110.7(4) . . ?
C49 C45 C44 112.9(4) . . ?
N4 C45 C44 99.1(4) . . ?
N4 C45 C49 105.7(4) . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C53 119.3(5) . . ?
O11 C50 C51 126.5(5) . . ?
O11 C50 C53 114.3(5) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.5(5) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 C54 117.8(5) . . ?
O12 C52 C51 128.3(5) . . ?
O12 C52 C54 113.9(5) . . ?
F19 C53 C50 112.2(5) . . ?
F19 C53 F20 108.7(5) . . ?
F19 C53 F21 105.7(5) . . ?
F20 C53 C50 114.8(5) . . ?
F20 C53 F21 105.4(5) . . ?
F21 C53 C50 109.5(5) . . ?
F22 C54 C52 110.6(4) . . ?
F22 C54 F23 107.8(5) . . ?
F22 C54 F24 106.1(5) . . ?
F23 C54 C52 114.3(5) . . ?
F23 C54 F24 106.1(5) . . ?
F24 C54 C52 111.6(5) . . ?
C56 C55 C58 118.1(4) . . ?
O14 C55 C56 127.3(5) . . ?
O14 C55 C58 114.6(4) . . ?
C55 C56 H56 118.7 . . ?
C55 C56 C57 122.5(5) . . ?
C57 C56 H56 118.7 . . ?
C56 C57 C59 116.9(5) . . ?
O13 C57 C56 127.7(5) . . ?
O13 C57 C59 115.3(4) . . ?
F25A C58 C55 106.2(5) . . ?
F25B C58 C55 114.9(6) . . ?
F25B C58 F26A 113.0(8) . . ?
F25B C58 F27B 107.3(7) . . ?
F26A C58 C55 112.3(7) . . ?
F26A C58 F27B 102.1(7) . . ?
F26B C58 C55 115.2(7) . . ?
F26B C58 F25A 105.4(7) . . ?
F26B C58 F27A 112.8(7) . . ?
F27A C58 C55 113.5(6) . . ?
F27A C58 F25A 102.3(7) . . ?
F27B C58 C55 106.0(5) . . ?
C57 C59 F30A 102.5(5) . . ?
F28A C59 C57 115.0(8) . . ?
F28A C59 F29A 100.1(7) . . ?
F28B C59 C57 116.1(11) . . ?
F28B C59 F30A 97.8(8) . . ?
F29A C59 C57 104.9(5) . . ?
F29B C59 C57 118.3(6) . . ?
F29B C59 F28B 117.4(10) . . ?
F29B C59 F30A 98.5(6) . . ?
F30B C59 C57 118.4(6) . . ?
F30B C59 F28A 113.6(8) . . ?
F30B C59 F29A 101.3(6) . . ?
C61 C60 C63 118.2(5) . . ?
O15 C60 C61 128.3(5) . . ?
O15 C60 C63 113.5(5) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 121.1(5) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 C64 118.1(5) . . ?
O16 C62 C61 128.6(5) . . ?
O16 C62 C64 113.3(5) . . ?
F31A C63 C60 111.6(5) . . ?
F31A C63 F32A 107.6(5) . . ?
F31A C63 F33B 108.2(5) . . ?
F31B C63 C60 114.0(12) . . ?
F32A C63 C60 109.5(5) . . ?
F32B C63 C60 115.2(12) . . ?
F32B C63 F31B 103.9(13) . . ?
F32B C63 F33A 104.0(14) . . ?
F33A C63 C60 113.7(13) . . ?
F33A C63 F31B 104.7(14) . . ?
F33B C63 C60 113.2(5) . . ?
F33B C63 F32A 106.4(5) . . ?
F34 C64 C62 111.3(4) . . ?
F34 C64 F35 106.6(4) . . ?
F34 C64 F36 106.5(4) . . ?
F35 C64 C62 113.6(4) . . ?
F36 C64 C62 110.8(4) . . ?
F36 C64 F35 107.6(4) . . ?
O1 Tb1 O2 143.22(11) . 2_545 ?
O3 Tb1 O1 77.96(11) . . ?
O3 Tb1 O2 72.81(11) . 2_545 ?
O3 Tb1 O4 72.86(11) . . ?
O3 Tb1 O5 126.43(11) . . ?
O3 Tb1 O6 72.65(11) . . ?
O3 Tb1 O7 147.79(11) . . ?
O3 Tb1 O8 131.78(11) . . ?
O4 Tb1 O1 77.65(11) . . ?
O4 Tb1 O2 72.82(10) . 2_545 ?
O4 Tb1 O5 130.70(11) . . ?
O4 Tb1 O8 131.84(11) . . ?
O5 Tb1 O1 144.32(11) . . ?
O5 Tb1 O2 72.40(11) . 2_545 ?
O6 Tb1 O1 94.31(10) . . ?
O6 Tb1 O2 97.71(10) . 2_545 ?
O6 Tb1 O4 145.49(11) . . ?
O6 Tb1 O5 73.17(11) . . ?
O6 Tb1 O8 73.74(11) . . ?
O7 Tb1 O1 95.59(11) . . ?
O7 Tb1 O2 97.36(11) . 2_545 ?
O7 Tb1 O4 74.93(11) . . ?
O7 Tb1 O5 76.10(11) . . ?
O7 Tb1 O6 139.57(12) . . ?
O7 Tb1 O8 72.68(11) . . ?
O8 Tb1 O1 71.18(11) . . ?
O8 Tb1 O2 145.59(11) . 2_545 ?
O8 Tb1 O5 73.24(11) . . ?
O10 Tb2 O9 137.29(10) 2_645 . ?
O10 Tb2 O12 70.56(10) 2_645 . ?
O10 Tb2 O14 73.24(11) 2_645 . ?
O10 Tb2 O16 149.51(10) 2_645 . ?
O11 Tb2 O9 74.72(11) . . ?
O11 Tb2 O10 76.18(11) . 2_645 ?
O11 Tb2 O12 73.21(11) . . ?
O11 Tb2 O13 150.99(11) . . ?
O11 Tb2 O14 128.30(11) . . ?
O11 Tb2 O15 72.95(11) . . ?
O11 Tb2 O16 125.95(11) . . ?
O12 Tb2 O9 71.51(10) . . ?
O13 Tb2 O9 94.98(11) . . ?
O13 Tb2 O10 95.58(11) . 2_645 ?
O13 Tb2 O12 77.81(11) . . ?
O13 Tb2 O14 73.11(11) . . ?
O13 Tb2 O15 136.06(11) . . ?
O13 Tb2 O16 73.95(11) . . ?
O14 Tb2 O9 149.07(10) . . ?
O14 Tb2 O12 130.36(11) . . ?
O15 Tb2 O9 101.58(11) . . ?
O15 Tb2 O10 98.95(11) . 2_645 ?
O15 Tb2 O12 146.08(11) . . ?
O15 Tb2 O14 71.91(11) . . ?
O15 Tb2 O16 72.62(11) . . ?
O16 Tb2 O9 72.95(10) . . ?
O16 Tb2 O12 131.80(11) . . ?
O16 Tb2 O14 76.30(10) . . ?
C1 N1 C13 112.7(4) . . ?
O1 N1 C1 123.7(4) . . ?
O1 N1 C13 122.4(4) . . ?
C1 N2 C12 112.5(4) . . ?
O2 N2 C1 124.6(4) . . ?
O2 N2 C12 122.2(4) . . ?
C33 N3 C44 112.4(4) . . ?
O9 N3 C33 124.7(4) . . ?
O9 N3 C44 121.4(4) . . ?
C33 N4 C45 112.4(4) . . ?
O10 N4 C33 124.5(4) . . ?
O10 N4 C45 122.4(4) . . ?
N1 O1 Tb1 154.1(3) . . ?
N2 O2 Tb1 130.5(3) . 2 ?
C18 O3 Tb1 135.2(3) . . ?
C20 O4 Tb1 134.7(3) . . ?
C23 O5 Tb1 130.7(3) . . ?
C25 O6 Tb1 132.1(3) . . ?
C28 O7 Tb1 135.2(3) . . ?
C30 O8 Tb1 133.9(3) . . ?
N3 O9 Tb2 131.6(2) . . ?
N4 O10 Tb2 147.8(3) . 2_655 ?
C50 O11 Tb2 136.2(3) . . ?
C52 O12 Tb2 132.9(3) . . ?
C57 O13 Tb2 131.4(3) . . ?
C55 O14 Tb2 130.6(3) . . ?
C60 O15 Tb2 134.0(3) . . ?
C62 O16 Tb2 133.0(3) . . ?
C5 S1 C2 90.7(2) . . ?
C37 S2 C34 90.3(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -176.9(4) . . . . ?
C1 C2 S1 C5 178.0(4) . . . . ?
C1 N1 O1 Tb1 -121.8(6) . . . . ?
C1 N2 O2 Tb1 -89.2(5) . . . 2 ?
C2 C1 N1 C13 173.2(4) . . . . ?
C2 C1 N1 O1 5.7(7) . . . . ?
C2 C1 N2 C12 166.1(5) . . . . ?
C2 C1 N2 O2 -4.4(8) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C2 C3 C4 C6 -179.1(4) . . . . ?
C3 C2 S1 C5 0.6(4) . . . . ?
C3 C4 C5 S1 1.8(6) . . . . ?
C3 C4 C6 C7 23.8(8) . . . . ?
C3 C4 C6 C11 -160.5(5) . . . . ?
C4 C5 S1 C2 -1.4(5) . . . . ?
C4 C6 C7 C8 174.8(5) . . . . ?
C4 C6 C11 C10 -174.6(5) . . . . ?
C5 C4 C6 C7 -153.7(5) . . . . ?
C5 C4 C6 C11 22.0(8) . . . . ?
C6 C4 C5 S1 179.7(4) . . . . ?
C6 C7 C8 C9 -0.5(8) . . . . ?
C7 C6 C11 C10 1.3(8) . . . . ?
C7 C8 C9 C10 1.7(8) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C9 C10 C11 C6 -0.1(8) . . . . ?
C11 C6 C7 C8 -1.0(7) . . . . ?
C12 C13 N1 C1 21.9(5) . . . . ?
C12 C13 N1 O1 -170.4(4) . . . . ?
C12 N2 O2 Tb1 101.1(5) . . . 2 ?
C13 C12 N2 C1 27.5(5) . . . . ?
C13 C12 N2 O2 -161.7(4) . . . . ?
C13 N1 O1 Tb1 71.8(8) . . . . ?
C14 C12 C13 C16 -31.9(6) . . . . ?
C14 C12 C13 C17 -160.5(4) . . . . ?
C14 C12 C13 N1 86.2(5) . . . . ?
C14 C12 N2 C1 -91.4(5) . . . . ?
C14 C12 N2 O2 79.4(5) . . . . ?
C15 C12 C13 C16 97.7(5) . . . . ?
C15 C12 C13 C17 -30.9(6) . . . . ?
C15 C12 C13 N1 -144.2(4) . . . . ?
C15 C12 N2 C1 147.6(4) . . . . ?
C15 C12 N2 O2 -41.5(6) . . . . ?
C16 C13 N1 C1 143.0(4) . . . . ?
C16 C13 N1 O1 -49.3(6) . . . . ?
C17 C13 N1 C1 -96.3(5) . . . . ?
C17 C13 N1 O1 71.4(5) . . . . ?
C18 C19 C20 C22 -178.8(5) . . . . ?
C18 C19 C20 O4 -0.4(8) . . . . ?
C19 C18 C21 F1 8.9(8) . . . . ?
C19 C18 C21 F2 -112.4(6) . . . . ?
C19 C18 C21 F3 131.8(6) . . . . ?
C19 C18 O3 Tb1 4.6(9) . . . . ?
C19 C20 C22 F4 -13.6(8) . . . . ?
C19 C20 C22 F5 105.6(6) . . . . ?
C19 C20 C22 F6 -135.4(5) . . . . ?
C19 C20 O4 Tb1 -3.9(8) . . . . ?
C21 C18 C19 C20 177.7(5) . . . . ?
C21 C18 O3 Tb1 -173.1(3) . . . . ?
C22 C20 O4 Tb1 174.6(3) . . . . ?
C23 C24 C25 C27 -179.6(5) . . . . ?
C23 C24 C25 O6 0.2(9) . . . . ?
C24 C23 C26 F10 126.0(5) . . . . ?
C24 C23 C26 F11 -116.4(5) . . . . ?
C24 C23 C26 F12 3.0(8) . . . . ?
C24 C23 O5 Tb1 -16.2(8) . . . . ?
C24 C25 C27 F7 -177.6(4) . . . . ?
C24 C25 C27 F8 -55.8(6) . . . . ?
C24 C25 C27 F9 62.3(6) . . . . ?
C24 C25 O6 Tb1 18.7(8) . . . . ?
C26 C23 C24 C25 179.8(5) . . . . ?
C26 C23 O5 Tb1 162.9(3) . . . . ?
C27 C25 O6 Tb1 -161.5(3) . . . . ?
C28 C29 C30 C32 -177.5(5) . . . . ?
C28 C29 C30 O8 0.7(8) . . . . ?
C29 C28 C31 F13 116.0(6) . . . . ?
C29 C28 C31 F14 -3.4(7) . . . . ?
C29 C28 C31 F15 -124.4(5) . . . . ?
C29 C28 O7 Tb1 4.0(8) . . . . ?
C29 C30 C32 F16 -21.6(7) . . . . ?
C29 C30 C32 F17 96.9(5) . . . . ?
C29 C30 C32 F18 -144.0(5) . . . . ?
C29 C30 O8 Tb1 -12.2(8) . . . . ?
C31 C28 C29 C30 -175.3(5) . . . . ?
C31 C28 O7 Tb1 -177.0(3) . . . . ?
C32 C30 O8 Tb1 165.9(3) . . . . ?
C33 C34 C35 C36 175.1(4) . . . . ?
C33 C34 S2 C37 -175.7(4) . . . . ?
C33 N3 O9 Tb2 -87.7(5) . . . . ?
C33 N4 O10 Tb2 -115.6(5) . . . 2_655 ?
C34 C33 N3 C44 161.1(4) . . . . ?
C34 C33 N3 O9 -5.2(7) . . . . ?
C34 C33 N4 C45 177.0(4) . . . . ?
C34 C33 N4 O10 6.8(7) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C34 C35 C36 C38 179.1(4) . . . . ?
C35 C34 S2 C37 -0.6(4) . . . . ?
C35 C36 C37 S2 -0.2(5) . . . . ?
C35 C36 C38 C39 25.8(7) . . . . ?
C35 C36 C38 C43 -156.9(5) . . . . ?
C36 C37 S2 C34 0.5(4) . . . . ?
C36 C38 C39 C40 175.6(4) . . . . ?
C36 C38 C43 C42 -175.2(4) . . . . ?
C37 C36 C38 C39 -154.9(5) . . . . ?
C37 C36 C38 C43 22.4(7) . . . . ?
C38 C36 C37 S2 -179.6(3) . . . . ?
C38 C39 C40 C41 0.7(8) . . . . ?
C39 C38 C43 C42 2.1(7) . . . . ?
C39 C40 C41 C42 0.0(8) . . . . ?
C40 C41 C42 C43 0.4(8) . . . . ?
C41 C42 C43 C38 -1.4(8) . . . . ?
C43 C38 C39 C40 -1.7(7) . . . . ?
C44 C45 N4 C33 23.4(5) . . . . ?
C44 C45 N4 O10 -166.2(4) . . . . ?
C44 N3 O9 Tb2 107.1(4) . . . . ?
C45 C44 N3 C33 29.7(5) . . . . ?
C45 C44 N3 O9 -163.5(4) . . . . ?
C45 N4 O10 Tb2 75.1(6) . . . 2_655 ?
C46 C44 C45 C48 -36.9(6) . . . . ?
C46 C44 C45 C49 -167.1(4) . . . . ?
C46 C44 C45 N4 81.5(4) . . . . ?
C46 C44 N3 C33 -87.0(4) . . . . ?
C46 C44 N3 O9 79.8(5) . . . . ?
C47 C44 C45 C48 93.7(5) . . . . ?
C47 C44 C45 C49 -36.5(6) . . . . ?
C47 C44 C45 N4 -147.9(4) . . . . ?
C47 C44 N3 C33 151.2(4) . . . . ?
C47 C44 N3 O9 -42.0(6) . . . . ?
C48 C45 N4 C33 145.5(4) . . . . ?
C48 C45 N4 O10 -44.0(6) . . . . ?
C49 C45 N4 C33 -93.7(4) . . . . ?
C49 C45 N4 O10 76.8(5) . . . . ?
C50 C51 C52 C54 176.9(5) . . . . ?
C50 C51 C52 O12 -3.3(9) . . . . ?
C51 C50 C53 F19 -135.1(5) . . . . ?
C51 C50 C53 F20 -10.4(8) . . . . ?
C51 C50 C53 F21 107.8(6) . . . . ?
C51 C50 O11 Tb2 4.6(8) . . . . ?
C51 C52 C54 F22 118.3(6) . . . . ?
C51 C52 C54 F23 -3.5(7) . . . . ?
C51 C52 C54 F24 -123.8(5) . . . . ?
C51 C52 O12 Tb2 -1.7(8) . . . . ?
C53 C50 C51 C52 -176.1(5) . . . . ?
C53 C50 O11 Tb2 -177.2(3) . . . . ?
C54 C52 O12 Tb2 178.1(3) . . . . ?
C55 C56 C57 C59 -175.2(5) . . . . ?
C55 C56 C57 O13 2.6(9) . . . . ?
C56 C55 C58 F25A 78.7(8) . . . . ?
C56 C55 C58 F25B 32.7(11) . . . . ?
C56 C55 C58 F26A 163.7(8) . . . . ?
C56 C55 C58 F26B -165.1(8) . . . . ?
C56 C55 C58 F27A -32.9(10) . . . . ?
C56 C55 C58 F27B -85.6(8) . . . . ?
C56 C55 O14 Tb2 -22.0(7) . . . . ?
C56 C57 C59 F28A -157.5(7) . . . . ?
C56 C57 C59 F28B -168.3(8) . . . . ?
C56 C57 C59 F29A 93.6(6) . . . . ?
C56 C57 C59 F29B 43.9(9) . . . . ?
C56 C57 C59 F30A -63.1(7) . . . . ?
C56 C57 C59 F30B -18.5(9) . . . . ?
C56 C57 O13 Tb2 18.6(8) . . . . ?
C58 C55 C56 C57 -180.0(5) . . . . ?
C58 C55 O14 Tb2 157.3(3) . . . . ?
C59 C57 O13 Tb2 -163.5(4) . . . . ?
C60 C61 C62 C64 178.7(5) . . . . ?
C60 C61 C62 O16 0.8(9) . . . . ?
C61 C60 C63 F31A 127.6(6) . . . . ?
C61 C60 C63 F31B -178.8(15) . . . . ?
C61 C60 C63 F32A -113.4(6) . . . . ?
C61 C60 C63 F32B -58.8(17) . . . . ?
C61 C60 C63 F33A 61.2(17) . . . . ?
C61 C60 C63 F33B 5.2(8) . . . . ?
C61 C60 O15 Tb2 6.9(8) . . . . ?
C61 C62 C64 F34 -107.9(5) . . . . ?
C61 C62 C64 F35 12.5(7) . . . . ?
C61 C62 C64 F36 133.8(5) . . . . ?
C61 C62 O16 Tb2 -15.3(8) . . . . ?
C63 C60 C61 C62 -176.3(5) . . . . ?
C63 C60 O15 Tb2 -173.2(3) . . . . ?
C64 C62 O16 Tb2 166.7(3) . . . . ?
N1 C1 C2 C3 165.8(5) . . . . ?
N1 C1 C2 S1 -11.1(7) . . . . ?
N1 C1 N2 C12 -15.0(5) . . . . ?
N1 C1 N2 O2 174.4(4) . . . . ?
N2 C1 C2 C3 -15.5(8) . . . . ?
N2 C1 C2 S1 167.5(4) . . . . ?
N2 C1 N1 C13 -5.6(5) . . . . ?
N2 C1 N1 O1 -173.2(4) . . . . ?
N2 C12 C13 C16 -145.0(4) . . . . ?
N2 C12 C13 C17 86.4(5) . . . . ?
N2 C12 C13 N1 -26.9(4) . . . . ?
N3 C33 C34 C35 173.0(5) . . . . ?
N3 C33 C34 S2 -12.8(6) . . . . ?
N3 C33 N4 C45 -6.0(5) . . . . ?
N3 C33 N4 O10 -176.2(4) . . . . ?
N3 C44 C45 C48 -147.1(4) . . . . ?
N3 C44 C45 C49 82.7(4) . . . . ?
N3 C44 C45 N4 -28.7(4) . . . . ?
N4 C33 C34 C35 -10.5(8) . . . . ?
N4 C33 C34 S2 163.6(4) . . . . ?
N4 C33 N3 C44 -16.0(5) . . . . ?
N4 C33 N3 O9 177.7(4) . . . . ?
O3 C18 C19 C20 0.1(9) . . . . ?
O3 C18 C21 F1 -173.1(5) . . . . ?
O3 C18 C21 F2 65.6(7) . . . . ?
O3 C18 C21 F3 -50.1(7) . . . . ?
O4 C20 C22 F4 167.8(5) . . . . ?
O4 C20 C22 F5 -73.1(6) . . . . ?
O4 C20 C22 F6 45.9(7) . . . . ?
O5 C23 C24 C25 -1.2(9) . . . . ?
O5 C23 C26 F10 -53.1(6) . . . . ?
O5 C23 C26 F11 64.5(6) . . . . ?
O5 C23 C26 F12 -176.2(5) . . . . ?
O6 C25 C27 F7 2.6(6) . . . . ?
O6 C25 C27 F8 124.4(5) . . . . ?
O6 C25 C27 F9 -117.5(5) . . . . ?
O7 C28 C29 C30 3.6(8) . . . . ?
O7 C28 C31 F13 -63.0(6) . . . . ?
O7 C28 C31 F14 177.6(5) . . . . ?
O7 C28 C31 F15 56.5(6) . . . . ?
O8 C30 C32 F16 160.0(4) . . . . ?
O8 C30 C32 F17 -81.5(6) . . . . ?
O8 C30 C32 F18 37.6(7) . . . . ?
O11 C50 C51 C52 2.0(9) . . . . ?
O11 C50 C53 F19 46.6(7) . . . . ?
O11 C50 C53 F20 171.3(5) . . . . ?
O11 C50 C53 F21 -70.5(6) . . . . ?
O12 C52 C54 F22 -61.5(6) . . . . ?
O12 C52 C54 F23 176.7(4) . . . . ?
O12 C52 C54 F24 56.4(6) . . . . ?
O13 C57 C59 F28A 24.4(8) . . . . ?
O13 C57 C59 F28B 13.5(10) . . . . ?
O13 C57 C59 F29A -84.6(6) . . . . ?
O13 C57 C59 F29B -134.3(7) . . . . ?
O13 C57 C59 F30A 118.8(5) . . . . ?
O13 C57 C59 F30B 163.4(6) . . . . ?
O14 C55 C56 C57 -0.6(8) . . . . ?
O14 C55 C58 F25A -100.8(7) . . . . ?
O14 C55 C58 F25B -146.7(10) . . . . ?
O14 C55 C58 F26A -15.8(9) . . . . ?
O14 C55 C58 F26B 15.4(10) . . . . ?
O14 C55 C58 F27A 147.6(8) . . . . ?
O14 C55 C58 F27B 94.9(7) . . . . ?
O15 C60 C61 C62 3.6(9) . . . . ?
O15 C60 C63 F31A -52.3(7) . . . . ?
O15 C60 C63 F31B 1.3(16) . . . . ?
O15 C60 C63 F32A 66.7(6) . . . . ?
O15 C60 C63 F32B 121.3(16) . . . . ?
O15 C60 C63 F33A -118.7(17) . . . . ?
O15 C60 C63 F33B -174.7(5) . . . . ?
O16 C62 C64 F34 70.3(6) . . . . ?
O16 C62 C64 F35 -169.3(4) . . . . ?
O16 C62 C64 F36 -48.0(6) . . . . ?
S1 C2 C3 C4 0.3(5) . . . . ?
S2 C34 C35 C36 0.6(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.818 0.000 379.1 36.8 ?
2 0.000 -0.990 0.500 379.1 36.8 ?
3 0.450 0.002 0.908 13.6 0.0 ?
4 0.450 0.498 0.408 13.6 0.0 ?
5 0.550 -0.002 0.092 13.6 0.0 ?
6 0.550 0.502 0.592 13.6 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p101229e
_database_code_depnum_ccdc_archive 'CCDC 1904971'
loop_
_audit_author_name
_audit_author_address
'Xiaoqing Liu'
;Nankai University
China
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_audit_creation_date             2019-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H44 F36 N4 O16 S2 Tb2'
_chemical_formula_sum            'C64 H44 F36 N4 O16 S2 Tb2'
_chemical_formula_weight         2190.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12TB1
_chemical_oxdiff_usercomment     TBL3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.1897(5)
_cell_length_b                   20.9619(7)
_cell_length_c                   23.0457(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.913(3)
_cell_angle_gamma                90
_cell_volume                     8225.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12362
_cell_measurement_temperature    120(10)
_cell_measurement_theta_max      29.2117
_cell_measurement_theta_min      2.4744
_shelx_estimated_absorpt_T_max   0.764
_shelx_estimated_absorpt_T_min   0.702
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.479
_diffrn_ambient_temperature      120(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -1.00   57.40   0.8000   98.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   37.0000   30.0000 73

#__ type_ start__ end____ width___ exp.time_
  2 omega   27.00   74.20   0.8000   98.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   77.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega  -75.00  -43.80   0.8000   98.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  123.0000  -91.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega  -80.00    5.60   0.8000   98.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -37.0000  150.0000 107
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0017501000
_diffrn_orient_matrix_UB_12      -0.0247026000
_diffrn_orient_matrix_UB_13      0.0207592000
_diffrn_orient_matrix_UB_21      0.0041826000
_diffrn_orient_matrix_UB_22      0.0228788000
_diffrn_orient_matrix_UB_23      0.0229344000
_diffrn_orient_matrix_UB_31      -0.0414358000
_diffrn_orient_matrix_UB_32      0.0032486000
_diffrn_orient_matrix_UB_33      -0.0028516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11500
_reflns_number_total             14485
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         14485
_refine_ls_number_restraints     504
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+2.6543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F7-F8 = F8-F9 = F7-F9 = F7'-F8' = F8'-F9' = F7'-F9'
 2.12 with sigma of 0.02
 C38-F7 = C38-F7' = C38-F8 = C38-F8' = C38-F9 = C38-F9'
 1.38 with sigma of 0.01
 F10-F11 = F11-F12 = F10-F12 = F10'-F11' = F11'-F12' = F10'-F12'
 2.12 with sigma of 0.02
 C39-F10 = C39-F10' = C39-F11 = C39-F11' = C39-F12 = C39-F12'
 1.38 with sigma of 0.01
 F13-F14 = F14-F15 = F13-F15 = F13'-F14' = F14'-F15' = F13'-F15'
 2.12 with sigma of 0.02
 C49-F13 = C49-F14 = C49-F15 = C49-F13' = C49-F14' = C49-F15'
 1.38 with sigma of 0.01
 F16-F17 = F17-F18 = F16-F18 = F16'-F17' = F17'-F18' = F16'-F18'
 2.12 with sigma of 0.02
 C48-F16 = C48-F17 = C48-F18 = C48-F16' = C48-F17' = C48-F18'
 1.38 with sigma of 0.01
 F25-F26 = F26-F27 = F25-F27 = F25'-F26' = F26'-F27' = F25'-F27'
 2.12 with sigma of 0.02
 C54-F25 = C54-F26 = C54-F27 = C54-F25' = C54-F26' = C54-F27'
 1.38 with sigma of 0.01
 F28-F29 = F29-F30 = F28-F30 = F28'-F29' = F29'-F30' = F28'-F30'
 2.12 with sigma of 0.02
 C53-F28 = C53-F29 = C53-F30 = C53-F28' = C53-F29' = C53-F30'
 1.38 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F7 \\sim F8 \\sim F9 \\sim F7' \\sim F8' \\sim F9': within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
F10 \\sim F11 \\sim F12 \\sim F10' \\sim F11' \\sim F12': within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
F13 \\sim F14 \\sim F15 \\sim F13' \\sim F14' \\sim F15': within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
F16 \\sim F17 \\sim F18 \\sim F16' \\sim F17' \\sim F18': within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
F25 \\sim F26 \\sim F27 \\sim F25' \\sim F26' \\sim F27': within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
F28 \\sim F29 \\sim F30 \\sim F28' \\sim F29' \\sim F30': within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F25)
\\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F29) \\sim Ueq,
Uanis(F28) \\sim Ueq, Uanis(F30) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim
Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq,
Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F16') \\sim Ueq, Uanis(F17') \\sim Ueq, Uanis(F18') \\sim Ueq,
Uanis(F25') \\sim Ueq, Uanis(F26') \\sim Ueq, Uanis(F27') \\sim Ueq,
Uanis(F29') \\sim Ueq, Uanis(F28') \\sim Ueq, Uanis(F30') \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(F7') \\sim Ueq, Uanis(F8') \\sim Ueq, Uanis(F9') \\sim Ueq, Uanis(F10')
\\sim Ueq, Uanis(F11') \\sim Ueq, Uanis(F12') \\sim Ueq, Uanis(F13') \\sim Ueq,
Uanis(F14') \\sim Ueq, Uanis(F15') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(F7')=Sof(F8')=Sof(F9')=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(F10')=Sof(F11')=Sof(F12')=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(2)
 Sof(F13')=Sof(F14')=Sof(F15')=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(F16')=Sof(F17')=Sof(F18')=1-FVAR(4)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(4)
 Sof(F25')=Sof(F26')=Sof(F27')=1-FVAR(5)
 Sof(F25)=Sof(F26)=Sof(F27)=FVAR(5)
 Sof(F28')=Sof(F29')=Sof(F30')=1-FVAR(6)
 Sof(F28)=Sof(F29)=Sof(F30)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C20(H20),
 C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C36(H36), C41(H41),
  C46(H46), C51(H51), C56(H56), C61(H61)
5.b Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C16(H16a,H16b,H16c), C17(H17a,H17b,
 H17c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C33(H33a,H33b,H33c), C34(H34a,
 H34b,H34c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.13611(2) 0.70660(2) 0.75805(2) 0.01433(6) Uani 1 1 d . . . . .
Tb2 Tb 0.63682(2) 0.71345(2) 0.77344(2) 0.01263(5) Uani 1 1 d . . . . .
C1 C 0.3795(2) 0.68559(19) 0.78395(17) 0.0157(9) Uani 1 1 d . . . . .
C2 C 0.3713(2) 0.65400(18) 0.72864(16) 0.0137(9) Uani 1 1 d . . . . .
C3 C 0.3145(2) 0.61175(18) 0.70540(17) 0.0162(9) Uani 1 1 d . . . . .
H3 H 0.272189 0.598523 0.725052 0.019 Uiso 1 1 calc R . . . .
C4 C 0.3255(2) 0.59019(19) 0.64974(17) 0.0187(9) Uani 1 1 d . . . . .
H4 H 0.291322 0.560849 0.627581 0.022 Uiso 1 1 calc R . . . .
C5 C 0.3909(2) 0.61574(18) 0.63033(17) 0.0177(9) Uani 1 1 d . . . . .
C6 C 0.4224(2) 0.60437(18) 0.57496(17) 0.0175(9) Uani 1 1 d . . . . .
C7 C 0.3750(2) 0.58044(19) 0.52651(17) 0.0213(10) Uani 1 1 d . . . . .
H7 H 0.320793 0.573343 0.528475 0.026 Uiso 1 1 calc R . . . .
C8 C 0.4049(3) 0.5667(2) 0.47536(18) 0.0274(11) Uani 1 1 d . . . . .
H8 H 0.371639 0.549290 0.442883 0.033 Uiso 1 1 calc R . . . .
C9 C 0.4832(3) 0.5782(2) 0.47121(18) 0.0282(11) Uani 1 1 d . . . . .
H9 H 0.504139 0.567991 0.436294 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5305(3) 0.6046(2) 0.51821(19) 0.0281(11) Uani 1 1 d . . . . .
H10 H 0.583740 0.614208 0.515005 0.034 Uiso 1 1 calc R . . . .
C11 C 0.5012(2) 0.6171(2) 0.57014(18) 0.0251(11) Uani 1 1 d . . . . .
H11 H 0.534678 0.634485 0.602546 0.030 Uiso 1 1 calc R . . . .
C12 C 0.3589(2) 0.7125(2) 0.88091(17) 0.0219(10) Uani 1 1 d . . . . .
C13 C 0.2971(2) 0.7494(2) 0.90807(18) 0.0288(11) Uani 1 1 d . . . . .
H13A H 0.274175 0.782210 0.880626 0.043 Uiso 1 1 calc GR . . . .
H13B H 0.321344 0.769619 0.944433 0.043 Uiso 1 1 calc GR . . . .
H13C H 0.255724 0.720071 0.916702 0.043 Uiso 1 1 calc GR . . . .
C14 C 0.3853(3) 0.6537(2) 0.91791(19) 0.0338(12) Uani 1 1 d . . . . .
H14A H 0.340477 0.625014 0.918944 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.405718 0.667037 0.957861 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.426606 0.631355 0.900587 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.4272(2) 0.7533(2) 0.86352(17) 0.0178(10) Uani 1 1 d . . . . .
C16 C 0.4028(2) 0.8213(2) 0.84508(18) 0.0258(11) Uani 1 1 d . . . . .
H16A H 0.355059 0.819989 0.816461 0.039 Uiso 1 1 calc GR . . . .
H16B H 0.445110 0.841789 0.827419 0.039 Uiso 1 1 calc GR . . . .
H16C H 0.392635 0.845658 0.879535 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.5018(2) 0.7535(2) 0.90764(18) 0.0280(11) Uani 1 1 d . . . . .
H17A H 0.490352 0.771384 0.944843 0.042 Uiso 1 1 calc GR . . . .
H17B H 0.541883 0.779606 0.892542 0.042 Uiso 1 1 calc GR . . . .
H17C H 0.521180 0.709763 0.913921 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.8764(2) 0.73670(19) 0.75570(16) 0.0139(9) Uani 1 1 d . . . . .
C19 C 0.8892(2) 0.76633(19) 0.81175(16) 0.0144(9) Uani 1 1 d . . . . .
C20 C 0.9523(2) 0.7602(2) 0.85483(17) 0.0218(10) Uani 1 1 d . . . . .
H20 H 0.994671 0.731702 0.852477 0.026 Uiso 1 1 calc R . . . .
C21 C 0.9476(2) 0.8006(2) 0.90270(17) 0.0213(10) Uani 1 1 d . . . . .
H21 H 0.986045 0.801668 0.936495 0.026 Uiso 1 1 calc R . . . .
C22 C 0.8816(2) 0.83858(19) 0.89584(16) 0.0154(9) Uani 1 1 d . . . . .
C23 C 0.8562(2) 0.88560(19) 0.93685(17) 0.0187(9) Uani 1 1 d . . . . .
C24 C 0.9108(2) 0.9162(2) 0.97736(18) 0.0247(10) Uani 1 1 d . . . . .
H24 H 0.965220 0.907703 0.978134 0.030 Uiso 1 1 calc R . . . .
C25 C 0.8861(3) 0.9592(2) 1.01666(19) 0.0334(12) Uani 1 1 d . . . . .
H25 H 0.923847 0.980214 1.044143 0.040 Uiso 1 1 calc R . . . .
C26 C 0.8076(3) 0.9717(2) 1.0163(2) 0.0361(13) Uani 1 1 d . . . . .
H26 H 0.791224 1.000439 1.044034 0.043 Uiso 1 1 calc R . . . .
C27 C 0.7526(3) 0.9427(2) 0.9758(2) 0.0321(12) Uani 1 1 d . . . . .
H27 H 0.698440 0.952077 0.975108 0.038 Uiso 1 1 calc R . . . .
C28 C 0.7764(2) 0.8997(2) 0.93623(18) 0.0261(11) Uani 1 1 d . . . . .
H28 H 0.738287 0.879657 0.908362 0.031 Uiso 1 1 calc R . . . .
C29 C 0.8942(2) 0.6776(2) 0.67040(17) 0.0178(9) Uani 1 1 d . . . . .
C30 C 0.9525(2) 0.6813(2) 0.62587(17) 0.0265(11) Uani 1 1 d . . . . .
H30A H 0.973147 0.724797 0.624962 0.040 Uiso 1 1 calc GR . . . .
H30B H 0.925785 0.669851 0.586931 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.995940 0.651542 0.637245 0.040 Uiso 1 1 calc GR . . . .
C31 C 0.8736(2) 0.60820(19) 0.68165(18) 0.0257(10) Uani 1 1 d . . . . .
H31A H 0.853673 0.587538 0.644405 0.038 Uiso 1 1 calc GR . . . .
H31B H 0.833180 0.606796 0.707769 0.038 Uiso 1 1 calc GR . . . .
H31C H 0.920636 0.585752 0.699986 0.038 Uiso 1 1 calc GR . . . .
C32 C 0.8220(2) 0.72215(19) 0.65688(16) 0.0165(9) Uani 1 1 d . . . . .
C33 C 0.8403(2) 0.78577(19) 0.62991(17) 0.0246(10) Uani 1 1 d . . . . .
H33A H 0.794719 0.814081 0.628608 0.037 Uiso 1 1 calc GR . . . .
H33B H 0.852332 0.778746 0.590055 0.037 Uiso 1 1 calc GR . . . .
H33C H 0.885639 0.805434 0.653703 0.037 Uiso 1 1 calc GR . . . .
C34 C 0.7502(2) 0.69074(19) 0.62332(16) 0.0190(10) Uani 1 1 d . . . . .
H34A H 0.763571 0.673095 0.586585 0.028 Uiso 1 1 calc GR . . . .
H34B H 0.708287 0.722448 0.614654 0.028 Uiso 1 1 calc GR . . . .
H34C H 0.732159 0.656328 0.647006 0.028 Uiso 1 1 calc GR . . . .
C35 C 0.5948(2) 0.5714(2) 0.82601(18) 0.0230(10) Uani 1 1 d . . . . .
C36 C 0.6167(2) 0.5354(2) 0.77989(18) 0.0252(11) Uani 1 1 d . . . . .
H36 H 0.622592 0.490501 0.784374 0.030 Uiso 1 1 calc R . . . .
C37 C 0.6300(2) 0.5634(2) 0.72802(17) 0.0192(10) Uani 1 1 d . . . . .
C38 C 0.6483(3) 0.5179(2) 0.68027(18) 0.0339(12) Uani 1 1 d D . . . .
C39 C 0.5725(3) 0.5357(2) 0.8783(2) 0.0426(14) Uani 1 1 d D . . . .
C40 C 0.7846(2) 0.63192(19) 0.85006(18) 0.0193(10) Uani 1 1 d . . . . .
C41 C 0.7738(2) 0.6543(2) 0.90466(17) 0.0237(10) Uani 1 1 d . . . . .
H41 H 0.800529 0.634391 0.938719 0.028 Uiso 1 1 calc R . . . .
C42 C 0.7236(2) 0.7061(2) 0.91055(17) 0.0204(10) Uani 1 1 d . . . . .
C43 C 0.7256(2) 0.7305(2) 0.97351(18) 0.0247(11) Uani 1 1 d . . . . .
C44 C 0.8458(3) 0.5794(2) 0.84669(19) 0.0268(11) Uani 1 1 d . . . . .
C45 C 0.5654(2) 0.8095(2) 0.66213(18) 0.0206(10) Uani 1 1 d . . . . .
C46 C 0.5719(2) 0.8668(2) 0.69301(19) 0.0277(11) Uani 1 1 d . . . . .
H46 H 0.555668 0.905204 0.673118 0.033 Uiso 1 1 calc R . . . .
C47 C 0.6011(2) 0.8691(2) 0.75130(19) 0.0204(10) Uani 1 1 d . . . . .
C48 C 0.6057(2) 0.9329(2) 0.78251(19) 0.0305(11) Uani 1 1 d D . . . .
C49 C 0.5328(2) 0.8115(2) 0.59747(18) 0.0278(11) Uani 1 1 d D . . . .
C50 C 1.1065(2) 0.6146(2) 0.87316(19) 0.0280(11) Uani 1 1 d . . . . .
C51 C 1.1095(3) 0.5556(2) 0.8460(2) 0.0347(12) Uani 1 1 d . . . . .
H51 H 1.105625 0.517714 0.868049 0.042 Uiso 1 1 calc R . . . .
C52 C 1.1181(2) 0.5514(2) 0.7876(2) 0.0279(11) Uani 1 1 d . . . . .
C53 C 1.0967(3) 0.6159(2) 0.9377(2) 0.0405(14) Uani 1 1 d D . . . .
C54 C 1.1175(3) 0.4854(2) 0.7588(2) 0.0485(16) Uani 1 1 d D . . . .
C55 C 1.1779(2) 0.7011(2) 0.62063(17) 0.0211(10) Uani 1 1 d . . . . .
C56 C 1.2302(2) 0.7514(2) 0.62442(17) 0.0209(10) Uani 1 1 d . . . . .
H56 H 1.248706 0.766421 0.589884 0.025 Uiso 1 1 calc R . . . .
C57 C 1.2561(2) 0.78042(19) 0.67722(18) 0.0197(10) Uani 1 1 d . . . . .
C58 C 1.3136(3) 0.8364(2) 0.6769(2) 0.0278(11) Uani 1 1 d . . . . .
C59 C 1.1528(3) 0.6712(2) 0.5602(2) 0.0335(12) Uani 1 1 d . . . . .
C60 C 1.0795(2) 0.8496(2) 0.70130(19) 0.0208(10) Uani 1 1 d . . . . .
C61 C 1.1007(2) 0.8856(2) 0.75205(19) 0.0249(10) Uani 1 1 d . . . . .
H61 H 1.098611 0.930842 0.749884 0.030 Uiso 1 1 calc R . . . .
C62 C 1.1245(2) 0.8565(2) 0.80529(19) 0.0238(10) Uani 1 1 d . . . . .
C63 C 1.1425(3) 0.8987(2) 0.8599(2) 0.0323(12) Uani 1 1 d . . . . .
C64 C 1.0594(3) 0.8862(2) 0.6435(2) 0.0308(11) Uani 1 1 d . . . . .
F1 F 0.71469(15) 0.68375(12) 1.01087(10) 0.0364(7) Uani 1 1 d . . . . .
F2 F 0.79513(13) 0.75718(12) 0.99255(10) 0.0293(6) Uani 1 1 d . . . . .
F3 F 0.67088(14) 0.77478(13) 0.97781(10) 0.0354(7) Uani 1 1 d . . . . .
F4 F 0.87046(17) 0.55251(14) 0.89796(12) 0.0521(9) Uani 1 1 d . . . . .
F5 F 0.90909(14) 0.60282(12) 0.82622(11) 0.0379(7) Uani 1 1 d . . . . .
F6 F 0.81802(15) 0.53328(12) 0.81002(12) 0.0408(7) Uani 1 1 d . . . . .
F7 F 0.6805(8) 0.4642(4) 0.6976(3) 0.070(3) Uani 0.571(15) 1 d D U P A 1
F8 F 0.6839(6) 0.5438(7) 0.6394(5) 0.035(3) Uani 0.571(15) 1 d D U P A 1
F9 F 0.5743(4) 0.4993(5) 0.6504(3) 0.055(3) Uani 0.571(15) 1 d D U P A 1
F7' F 0.7248(6) 0.4919(6) 0.6995(3) 0.047(3) Uani 0.429(15) 1 d D U P A 2
F8' F 0.6601(8) 0.5454(9) 0.6302(5) 0.030(3) Uani 0.429(15) 1 d D U P A 2
F9' F 0.6066(8) 0.4669(5) 0.6704(5) 0.052(4) Uani 0.429(15) 1 d D U P A 2
F10 F 0.6405(11) 0.5027(13) 0.9010(9) 0.046(7) Uani 0.165(13) 1 d D U P B 3
F11 F 0.5145(16) 0.4930(15) 0.8772(13) 0.109(12) Uani 0.165(13) 1 d D U P B 3
F12 F 0.5671(15) 0.5735(14) 0.9257(11) 0.021(6) Uani 0.165(13) 1 d D U P B 3
F10' F 0.5991(5) 0.4767(2) 0.8845(3) 0.073(2) Uani 0.835(13) 1 d D U P B 4
F11' F 0.4927(2) 0.5283(3) 0.87152(18) 0.0549(17) Uani 0.835(13) 1 d D U P B 4
F12' F 0.5908(4) 0.5674(4) 0.9275(3) 0.0579(19) Uani 0.835(13) 1 d D U P B 4
F13 F 0.5689(8) 0.7671(6) 0.5669(6) 0.035(3) Uani 0.47(3) 1 d D U P C 5
F14 F 0.4575(5) 0.7956(10) 0.5869(7) 0.045(4) Uani 0.47(3) 1 d D U P C 5
F15 F 0.5437(15) 0.8663(5) 0.5706(5) 0.064(4) Uani 0.47(3) 1 d D U P C 5
F13' F 0.5845(7) 0.7908(11) 0.5647(5) 0.053(3) Uani 0.53(3) 1 d D U P C 6
F14' F 0.4694(7) 0.7731(6) 0.5859(6) 0.039(3) Uani 0.53(3) 1 d D U P C 6
F15' F 0.5066(10) 0.8687(3) 0.5787(5) 0.051(3) Uani 0.53(3) 1 d D U P C 6
F16 F 0.5753(7) 0.9301(3) 0.8343(4) 0.054(2) Uani 0.71(2) 1 d D U P D 7
F17 F 0.6800(3) 0.9495(5) 0.7983(5) 0.051(2) Uani 0.71(2) 1 d D U P D 7
F18 F 0.5679(6) 0.9811(3) 0.7540(3) 0.056(2) Uani 0.71(2) 1 d D U P D 7
F16' F 0.5433(9) 0.9428(9) 0.8084(12) 0.060(6) Uani 0.29(2) 1 d D U P D 8
F17' F 0.6717(8) 0.9432(11) 0.8190(8) 0.033(4) Uani 0.29(2) 1 d D U P D 8
F18' F 0.6064(16) 0.9804(7) 0.7416(6) 0.049(5) Uani 0.29(2) 1 d D U P D 8
F19 F 1.32290(15) 0.85613(13) 0.62348(11) 0.0445(8) Uani 1 1 d . . . . .
F20 F 1.38459(14) 0.82100(12) 0.70395(11) 0.0363(7) Uani 1 1 d . . . . .
F21 F 1.28942(15) 0.88645(12) 0.70554(13) 0.0445(8) Uani 1 1 d . . . . .
F22 F 1.20372(16) 0.68069(16) 0.52315(12) 0.0635(10) Uani 1 1 d . . . . .
F23 F 1.1425(2) 0.60900(15) 0.56307(13) 0.0718(11) Uani 1 1 d . . . . .
F24 F 1.08470(16) 0.69489(17) 0.53607(12) 0.0634(10) Uani 1 1 d . . . . .
F25 F 1.1898(8) 0.4763(8) 0.7441(12) 0.052(4) Uani 0.41(4) 1 d D U P E 9
F26 F 1.1040(12) 0.4356(8) 0.7935(9) 0.047(4) Uani 0.41(4) 1 d D U P E 9
F27 F 1.0618(12) 0.4787(12) 0.7121(8) 0.067(5) Uani 0.41(4) 1 d D U P E 9
F25' F 1.1693(10) 0.4803(6) 0.7200(8) 0.052(3) Uani 0.59(4) 1 d D U P E 10
F26' F 1.1304(13) 0.4375(6) 0.7976(6) 0.068(4) Uani 0.59(4) 1 d D U P E 10
F27' F 1.0471(6) 0.4764(8) 0.7261(7) 0.062(3) Uani 0.59(4) 1 d D U P E 10
F28 F 1.1669(5) 0.6273(11) 0.9689(5) 0.065(3) Uani 0.61(4) 1 d D U P F 11
F29 F 1.0476(11) 0.6611(7) 0.9505(6) 0.062(3) Uani 0.61(4) 1 d D U P F 11
F30 F 1.0709(11) 0.5605(4) 0.9568(6) 0.059(3) Uani 0.61(4) 1 d D U P F 11
F28' F 1.1503(12) 0.6542(12) 0.9703(7) 0.055(5) Uani 0.39(4) 1 d D U P F 12
F29' F 1.0266(8) 0.6412(11) 0.9451(8) 0.044(4) Uani 0.39(4) 1 d D U P F 12
F30' F 1.1027(17) 0.5600(6) 0.9662(8) 0.060(5) Uani 0.39(4) 1 d D U P F 12
F31 F 1.21813(16) 0.89704(14) 0.88115(12) 0.0480(8) Uani 1 1 d . . . . .
F32 F 1.1253(2) 0.95923(13) 0.84998(14) 0.0715(11) Uani 1 1 d . . . . .
F33 F 1.1048(2) 0.87938(16) 0.90231(13) 0.0747(12) Uani 1 1 d . . . . .
F34 F 1.12301(16) 0.89113(14) 0.61686(12) 0.0523(9) Uani 1 1 d . . . . .
F35 F 1.03451(17) 0.94507(13) 0.65047(13) 0.0529(8) Uani 1 1 d . . . . .
F36 F 1.00570(19) 0.85654(15) 0.60752(13) 0.0675(10) Uani 1 1 d . . . . .
N1 N 0.32553(18) 0.68754(15) 0.82192(14) 0.0177(8) Uani 1 1 d . . . . .
N2 N 0.44196(17) 0.71970(15) 0.80861(13) 0.0145(7) Uani 1 1 d . . . . .
N3 N 0.80935(18) 0.73767(15) 0.71833(13) 0.0155(8) Uani 1 1 d . . . . .
N4 N 0.92985(17) 0.70536(16) 0.72826(13) 0.0162(8) Uani 1 1 d . . . . .
O1 O 1.00016(14) 0.69181(13) 0.75198(11) 0.0179(6) Uani 1 1 d . . . . .
O2 O 1.13549(15) 0.79781(13) 0.81582(11) 0.0198(7) Uani 1 1 d . . . . .
O3 O 1.07726(15) 0.79050(13) 0.69685(12) 0.0210(7) Uani 1 1 d . . . . .
O4 O 1.23970(14) 0.76667(12) 0.72745(11) 0.0175(6) Uani 1 1 d . . . . .
O5 O 1.14548(15) 0.67637(13) 0.66097(12) 0.0213(7) Uani 1 1 d . . . . .
O6 O 1.12533(15) 0.59570(13) 0.75192(12) 0.0233(7) Uani 1 1 d . . . . .
O7 O 1.11032(15) 0.66858(13) 0.85116(12) 0.0197(7) Uani 1 1 d . . . . .
O8 O 0.74369(14) 0.76140(13) 0.73046(11) 0.0165(6) Uani 1 1 d . . . . .
O9 O 0.50169(14) 0.73266(13) 0.78226(11) 0.0183(6) Uani 1 1 d . . . . .
O10 O 0.75070(14) 0.65044(12) 0.80093(11) 0.0164(6) Uani 1 1 d . . . . .
O11 O 0.68024(14) 0.73489(13) 0.87245(11) 0.0170(6) Uani 1 1 d . . . . .
O12 O 0.62525(14) 0.82381(13) 0.78490(11) 0.0175(6) Uani 1 1 d . . . . .
O13 O 0.58374(14) 0.75447(13) 0.68135(11) 0.0174(6) Uani 1 1 d . . . . .
O14 O 0.58919(15) 0.63075(13) 0.82849(12) 0.0207(7) Uani 1 1 d . . . . .
O15 O 0.62898(15) 0.62119(13) 0.71427(11) 0.0178(6) Uani 1 1 d . . . . .
O16 O 0.25504(14) 0.66402(13) 0.81103(11) 0.0180(6) Uani 1 1 d . . . . .
S1 S 0.82398(6) 0.82352(5) 0.83044(4) 0.0172(2) Uani 1 1 d . . . . .
S2 S 0.43898(6) 0.66714(5) 0.68087(4) 0.0200(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.342(2) . ?
Tb1 O2 2.330(3) . ?
Tb1 O3 2.390(3) . ?
Tb1 O4 2.366(2) . ?
Tb1 O5 2.352(3) . ?
Tb1 O6 2.335(3) . ?
Tb1 O7 2.387(3) . ?
Tb1 O16 2.404(3) 1_655 ?
Tb2 O8 2.422(2) . ?
Tb2 O9 2.394(2) . ?
Tb2 O10 2.374(3) . ?
Tb2 O11 2.345(3) . ?
Tb2 O12 2.340(3) . ?
Tb2 O13 2.354(3) . ?
Tb2 O14 2.360(3) . ?
Tb2 O15 2.359(3) . ?
C1 C2 1.426(5) . ?
C1 N1 1.360(4) . ?
C1 N2 1.349(5) . ?
C2 C3 1.371(5) . ?
C2 S2 1.731(3) . ?
C3 C4 1.397(5) . ?
C4 C5 1.374(5) . ?
C5 C6 1.473(5) . ?
C5 S2 1.713(4) . ?
C6 C7 1.383(5) . ?
C6 C11 1.400(5) . ?
C7 C8 1.380(5) . ?
C8 C9 1.384(6) . ?
C9 C10 1.377(6) . ?
C10 C11 1.386(5) . ?
C12 C13 1.517(5) . ?
C12 C14 1.532(6) . ?
C12 C15 1.549(5) . ?
C12 N1 1.495(5) . ?
C15 C16 1.529(6) . ?
C15 C17 1.523(5) . ?
C15 N2 1.500(4) . ?
C18 C19 1.423(5) . ?
C18 N3 1.340(5) . ?
C18 N4 1.355(4) . ?
C19 C20 1.371(5) . ?
C19 S1 1.736(4) . ?
C20 C21 1.402(5) . ?
C21 C22 1.377(5) . ?
C22 C23 1.473(5) . ?
C22 S1 1.715(4) . ?
C23 C24 1.387(6) . ?
C23 C28 1.402(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.374(6) . ?
C26 C27 1.374(6) . ?
C27 C28 1.383(5) . ?
C29 C30 1.532(5) . ?
C29 C31 1.528(5) . ?
C29 C32 1.551(5) . ?
C29 N4 1.506(5) . ?
C32 C33 1.523(5) . ?
C32 C34 1.514(5) . ?
C32 N3 1.497(4) . ?
C35 C36 1.397(5) . ?
C35 C39 1.512(6) . ?
C35 O14 1.250(5) . ?
C36 C37 1.379(5) . ?
C37 C38 1.522(5) . ?
C37 O15 1.252(5) . ?
C38 F7 1.292(6) . ?
C38 F8 1.309(7) . ?
C38 F9 1.415(6) . ?
C38 F7' 1.435(7) . ?
C38 F8' 1.329(8) . ?
C38 F9' 1.291(7) . ?
C39 F10 1.397(9) . ?
C39 F11 1.339(10) . ?
C39 F12 1.362(10) . ?
C39 F10' 1.319(5) . ?
C39 F11' 1.369(6) . ?
C39 F12' 1.314(6) . ?
C40 C41 1.379(5) . ?
C40 C44 1.531(6) . ?
C40 O10 1.261(5) . ?
C41 C42 1.405(5) . ?
C42 C43 1.534(5) . ?
C42 O11 1.229(5) . ?
C43 F1 1.335(5) . ?
C43 F2 1.337(5) . ?
C43 F3 1.335(5) . ?
C44 F4 1.325(5) . ?
C44 F5 1.337(5) . ?
C44 F6 1.329(5) . ?
C45 C46 1.391(6) . ?
C45 C49 1.518(6) . ?
C45 O13 1.260(5) . ?
C46 C47 1.369(6) . ?
C47 C48 1.516(6) . ?
C47 O12 1.258(5) . ?
C48 F16 1.369(6) . ?
C48 F17 1.324(6) . ?
C48 F18 1.326(6) . ?
C48 F16' 1.314(8) . ?
C48 F17' 1.334(9) . ?
C48 F18' 1.372(8) . ?
C49 F13 1.367(8) . ?
C49 F14 1.327(8) . ?
C49 F15 1.330(8) . ?
C49 F13' 1.317(7) . ?
C49 F14' 1.352(7) . ?
C49 F15' 1.333(7) . ?
C50 C51 1.391(6) . ?
C50 C53 1.520(6) . ?
C50 O7 1.245(5) . ?
C51 C52 1.377(6) . ?
C52 C54 1.533(6) . ?
C52 O6 1.258(5) . ?
C53 F28 1.338(7) . ?
C53 F29 1.329(7) . ?
C53 F30 1.339(7) . ?
C53 F28' 1.366(8) . ?
C53 F29' 1.348(8) . ?
C53 F30' 1.340(8) . ?
C54 F25 1.347(8) . ?
C54 F26 1.353(9) . ?
C54 F27 1.346(9) . ?
C54 F25' 1.350(7) . ?
C54 F26' 1.343(8) . ?
C54 F27' 1.347(8) . ?
C55 C56 1.382(6) . ?
C55 C59 1.534(6) . ?
C55 O5 1.259(4) . ?
C56 C57 1.378(5) . ?
C57 C58 1.535(6) . ?
C57 O4 1.262(4) . ?
C58 F19 1.330(5) . ?
C58 F20 1.331(5) . ?
C58 F21 1.335(5) . ?
C59 F22 1.319(5) . ?
C59 F23 1.319(5) . ?
C59 F24 1.322(5) . ?
C60 C61 1.397(6) . ?
C60 C64 1.534(6) . ?
C60 O3 1.243(5) . ?
C61 C62 1.381(6) . ?
C62 C63 1.535(6) . ?
C62 O2 1.264(5) . ?
C63 F31 1.325(5) . ?
C63 F32 1.315(5) . ?
C63 F33 1.309(5) . ?
C64 F34 1.330(5) . ?
C64 F35 1.323(5) . ?
C64 F36 1.310(5) . ?
N1 O16 1.300(4) . ?
N2 O9 1.292(3) . ?
N3 O8 1.299(4) . ?
N4 O1 1.288(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Tb1 O3 74.00(9) . . ?
O1 Tb1 O4 146.94(9) . . ?
O1 Tb1 O5 96.08(9) . . ?
O1 Tb1 O7 72.68(9) . . ?
O1 Tb1 O16 138.84(9) . 1_655 ?
O2 Tb1 O1 93.43(9) . . ?
O2 Tb1 O3 72.46(9) . . ?
O2 Tb1 O4 78.26(9) . . ?
O2 Tb1 O5 140.41(9) . . ?
O2 Tb1 O6 147.65(9) . . ?
O2 Tb1 O7 75.19(9) . . ?
O2 Tb1 O16 94.87(9) . 1_655 ?
O3 Tb1 O16 146.52(9) . 1_655 ?
O4 Tb1 O3 72.98(9) . . ?
O4 Tb1 O7 133.32(9) . . ?
O4 Tb1 O16 74.14(9) . 1_655 ?
O5 Tb1 O3 73.49(9) . . ?
O5 Tb1 O4 72.96(9) . . ?
O5 Tb1 O7 144.15(10) . . ?
O5 Tb1 O16 102.60(9) . 1_655 ?
O6 Tb1 O1 78.14(9) . . ?
O6 Tb1 O3 132.32(10) . . ?
O6 Tb1 O4 124.64(8) . . ?
O6 Tb1 O5 71.90(9) . . ?
O6 Tb1 O7 72.48(9) . . ?
O6 Tb1 O16 73.49(9) . 1_655 ?
O7 Tb1 O3 131.32(9) . . ?
O7 Tb1 O16 70.72(8) . 1_655 ?
O9 Tb2 O8 139.85(9) . . ?
O10 Tb2 O8 72.31(8) . . ?
O10 Tb2 O9 147.68(9) . . ?
O11 Tb2 O8 99.25(9) . . ?
O11 Tb2 O9 93.88(8) . . ?
O11 Tb2 O10 72.94(9) . . ?
O11 Tb2 O13 147.06(9) . . ?
O11 Tb2 O14 72.85(9) . . ?
O11 Tb2 O15 134.81(9) . . ?
O12 Tb2 O8 73.56(8) . . ?
O12 Tb2 O9 74.07(9) . . ?
O12 Tb2 O10 126.85(9) . . ?
O12 Tb2 O11 73.81(9) . . ?
O12 Tb2 O13 73.28(9) . . ?
O12 Tb2 O14 128.63(8) . . ?
O12 Tb2 O15 151.23(9) . . ?
O13 Tb2 O8 72.63(9) . . ?
O13 Tb2 O9 75.81(8) . . ?
O13 Tb2 O10 130.30(8) . . ?
O13 Tb2 O14 129.25(9) . . ?
O13 Tb2 O15 78.12(9) . . ?
O14 Tb2 O8 149.69(9) . . ?
O14 Tb2 O9 70.45(9) . . ?
O14 Tb2 O10 77.42(9) . . ?
O15 Tb2 O8 95.17(8) . . ?
O15 Tb2 O9 102.01(9) . . ?
O15 Tb2 O10 71.19(9) . . ?
O15 Tb2 O14 73.27(9) . . ?
N1 C1 C2 126.6(4) . . ?
N2 C1 C2 126.7(3) . . ?
N2 C1 N1 106.7(3) . . ?
C1 C2 S2 120.1(3) . . ?
C3 C2 C1 128.8(3) . . ?
C3 C2 S2 111.0(3) . . ?
C2 C3 C4 112.9(3) . . ?
C5 C4 C3 113.2(4) . . ?
C4 C5 C6 129.4(4) . . ?
C4 C5 S2 111.3(3) . . ?
C6 C5 S2 119.3(3) . . ?
C7 C6 C5 120.8(3) . . ?
C7 C6 C11 118.4(3) . . ?
C11 C6 C5 120.9(4) . . ?
C8 C7 C6 121.1(4) . . ?
C7 C8 C9 120.2(4) . . ?
C10 C9 C8 119.3(4) . . ?
C9 C10 C11 120.7(4) . . ?
C10 C11 C6 120.2(4) . . ?
C13 C12 C14 110.5(3) . . ?
C13 C12 C15 115.1(4) . . ?
C14 C12 C15 114.3(3) . . ?
N1 C12 C13 110.5(3) . . ?
N1 C12 C14 105.8(3) . . ?
N1 C12 C15 99.6(3) . . ?
C16 C15 C12 113.4(3) . . ?
C17 C15 C12 115.3(3) . . ?
C17 C15 C16 110.8(3) . . ?
N2 C15 C12 100.4(3) . . ?
N2 C15 C16 106.0(3) . . ?
N2 C15 C17 109.9(3) . . ?
N3 C18 C19 126.1(3) . . ?
N3 C18 N4 106.6(3) . . ?
N4 C18 C19 127.2(4) . . ?
C18 C19 S1 120.1(3) . . ?
C20 C19 C18 128.7(4) . . ?
C20 C19 S1 111.0(3) . . ?
C19 C20 C21 112.8(4) . . ?
C22 C21 C20 113.2(4) . . ?
C21 C22 C23 128.7(4) . . ?
C21 C22 S1 111.2(3) . . ?
C23 C22 S1 120.0(3) . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 C28 118.7(4) . . ?
C28 C23 C22 120.8(4) . . ?
C25 C24 C23 120.1(4) . . ?
C26 C25 C24 120.6(4) . . ?
C27 C26 C25 120.3(4) . . ?
C26 C27 C28 119.8(4) . . ?
C27 C28 C23 120.6(4) . . ?
C30 C29 C32 114.5(3) . . ?
C31 C29 C30 110.5(3) . . ?
C31 C29 C32 114.2(3) . . ?
N4 C29 C30 110.4(3) . . ?
N4 C29 C31 107.1(3) . . ?
N4 C29 C32 99.3(3) . . ?
C33 C32 C29 113.9(3) . . ?
C34 C32 C29 114.5(3) . . ?
C34 C32 C33 111.9(3) . . ?
N3 C32 C29 99.0(3) . . ?
N3 C32 C33 105.1(3) . . ?
N3 C32 C34 111.3(3) . . ?
C36 C35 C39 117.7(4) . . ?
O14 C35 C36 127.1(4) . . ?
O14 C35 C39 115.2(4) . . ?
C37 C36 C35 121.6(4) . . ?
C36 C37 C38 115.8(4) . . ?
O15 C37 C36 129.3(4) . . ?
O15 C37 C38 114.9(3) . . ?
F7 C38 C37 116.4(4) . . ?
F7 C38 F8 111.1(7) . . ?
F7 C38 F9 103.2(5) . . ?
F8 C38 C37 115.1(8) . . ?
F8 C38 F9 104.0(6) . . ?
F9 C38 C37 105.2(4) . . ?
F7' C38 C37 106.7(5) . . ?
F8' C38 C37 115.3(9) . . ?
F8' C38 F7' 100.9(7) . . ?
F9' C38 C37 118.8(5) . . ?
F9' C38 F7' 101.7(6) . . ?
F9' C38 F8' 110.7(9) . . ?
F10 C39 C35 104.7(10) . . ?
F11 C39 C35 125.7(14) . . ?
F11 C39 F10 105.0(12) . . ?
F11 C39 F12 105.8(14) . . ?
F12 C39 C35 113.9(16) . . ?
F12 C39 F10 97.7(11) . . ?
F10' C39 C35 115.3(4) . . ?
F10' C39 F11' 103.4(5) . . ?
F11' C39 C35 108.9(4) . . ?
F12' C39 C35 112.5(5) . . ?
F12' C39 F10' 110.1(6) . . ?
F12' C39 F11' 105.9(5) . . ?
C41 C40 C44 118.1(4) . . ?
O10 C40 C41 127.6(4) . . ?
O10 C40 C44 114.3(3) . . ?
C40 C41 C42 120.9(4) . . ?
C41 C42 C43 114.5(4) . . ?
O11 C42 C41 129.1(4) . . ?
O11 C42 C43 116.4(4) . . ?
F1 C43 C42 112.2(4) . . ?
F1 C43 F2 107.1(3) . . ?
F2 C43 C42 110.6(3) . . ?
F3 C43 C42 112.2(4) . . ?
F3 C43 F1 107.4(3) . . ?
F3 C43 F2 107.0(3) . . ?
F4 C44 C40 113.5(3) . . ?
F4 C44 F5 107.1(4) . . ?
F4 C44 F6 107.4(4) . . ?
F5 C44 C40 110.6(4) . . ?
F6 C44 C40 111.5(4) . . ?
F6 C44 F5 106.3(3) . . ?
C46 C45 C49 118.1(4) . . ?
O13 C45 C46 127.7(4) . . ?
O13 C45 C49 114.2(4) . . ?
C47 C46 C45 121.7(4) . . ?
C46 C47 C48 119.0(4) . . ?
O12 C47 C46 128.5(4) . . ?
O12 C47 C48 112.5(4) . . ?
F16 C48 C47 112.0(4) . . ?
F17 C48 C47 110.3(5) . . ?
F17 C48 F16 104.0(5) . . ?
F17 C48 F18 108.9(6) . . ?
F18 C48 C47 116.6(4) . . ?
F18 C48 F16 104.2(4) . . ?
F16' C48 C47 111.2(7) . . ?
F16' C48 F17' 111.4(10) . . ?
F16' C48 F18' 106.4(8) . . ?
F17' C48 C47 115.2(10) . . ?
F17' C48 F18' 103.2(9) . . ?
F18' C48 C47 108.6(8) . . ?
F13 C49 C45 110.9(7) . . ?
F14 C49 C45 113.1(8) . . ?
F14 C49 F13 103.6(8) . . ?
F14 C49 F15 109.0(8) . . ?
F15 C49 C45 115.1(7) . . ?
F15 C49 F13 104.2(7) . . ?
F13' C49 C45 111.6(6) . . ?
F13' C49 F14' 106.3(8) . . ?
F13' C49 F15' 109.5(6) . . ?
F14' C49 C45 110.9(7) . . ?
F15' C49 C45 113.9(6) . . ?
F15' C49 F14' 104.1(6) . . ?
C51 C50 C53 118.2(4) . . ?
O7 C50 C51 128.1(4) . . ?
O7 C50 C53 113.7(4) . . ?
C52 C51 C50 120.9(4) . . ?
C51 C52 C54 119.1(4) . . ?
O6 C52 C51 128.6(4) . . ?
O6 C52 C54 112.3(4) . . ?
F28 C53 C50 108.4(6) . . ?
F28 C53 F30 107.1(7) . . ?
F29 C53 C50 112.9(7) . . ?
F29 C53 F28 107.9(7) . . ?
F29 C53 F30 107.2(7) . . ?
F30 C53 C50 113.1(6) . . ?
F28' C53 C50 113.0(8) . . ?
F29' C53 C50 110.6(9) . . ?
F29' C53 F28' 104.2(9) . . ?
F30' C53 C50 117.0(9) . . ?
F30' C53 F28' 104.1(9) . . ?
F30' C53 F29' 107.0(9) . . ?
F25 C54 C52 106.5(9) . . ?
F25 C54 F26 106.2(9) . . ?
F26 C54 C52 115.5(11) . . ?
F27 C54 C52 113.7(12) . . ?
F27 C54 F25 111.4(9) . . ?
F27 C54 F26 103.4(11) . . ?
F25' C54 C52 113.1(6) . . ?
F26' C54 C52 113.3(8) . . ?
F26' C54 F25' 108.6(8) . . ?
F26' C54 F27' 108.7(8) . . ?
F27' C54 C52 108.7(8) . . ?
F27' C54 F25' 104.0(7) . . ?
C56 C55 C59 118.0(4) . . ?
O5 C55 C56 128.2(4) . . ?
O5 C55 C59 113.9(4) . . ?
C57 C56 C55 121.4(4) . . ?
C56 C57 C58 117.6(4) . . ?
O4 C57 C56 128.6(4) . . ?
O4 C57 C58 113.8(4) . . ?
F19 C58 C57 113.6(4) . . ?
F19 C58 F20 106.9(3) . . ?
F19 C58 F21 107.4(4) . . ?
F20 C58 C57 111.2(4) . . ?
F20 C58 F21 106.7(4) . . ?
F21 C58 C57 110.7(3) . . ?
F22 C59 C55 113.4(4) . . ?
F22 C59 F24 107.4(4) . . ?
F23 C59 C55 112.4(4) . . ?
F23 C59 F22 106.7(4) . . ?
F23 C59 F24 105.9(4) . . ?
F24 C59 C55 110.5(4) . . ?
C61 C60 C64 117.3(4) . . ?
O3 C60 C61 127.5(4) . . ?
O3 C60 C64 115.2(4) . . ?
C62 C61 C60 121.1(4) . . ?
C61 C62 C63 118.4(4) . . ?
O2 C62 C61 128.2(4) . . ?
O2 C62 C63 113.3(4) . . ?
F31 C63 C62 111.4(4) . . ?
F32 C63 C62 113.4(4) . . ?
F32 C63 F31 106.0(4) . . ?
F33 C63 C62 111.6(4) . . ?
F33 C63 F31 106.2(4) . . ?
F33 C63 F32 107.8(4) . . ?
F34 C64 C60 109.8(4) . . ?
F35 C64 C60 113.5(4) . . ?
F35 C64 F34 106.5(4) . . ?
F36 C64 C60 111.6(4) . . ?
F36 C64 F34 107.3(4) . . ?
F36 C64 F35 107.9(4) . . ?
C1 N1 C12 112.7(3) . . ?
O16 N1 C1 124.3(3) . . ?
O16 N1 C12 122.6(3) . . ?
C1 N2 C15 112.8(3) . . ?
O9 N2 C1 123.5(3) . . ?
O9 N2 C15 122.4(3) . . ?
C18 N3 C32 112.4(3) . . ?
O8 N3 C18 124.3(3) . . ?
O8 N3 C32 122.0(3) . . ?
C18 N4 C29 112.4(3) . . ?
O1 N4 C18 124.5(3) . . ?
O1 N4 C29 122.3(3) . . ?
N4 O1 Tb1 150.1(2) . . ?
C62 O2 Tb1 134.6(3) . . ?
C60 O3 Tb1 132.7(3) . . ?
C57 O4 Tb1 131.9(3) . . ?
C55 O5 Tb1 133.4(3) . . ?
C52 O6 Tb1 135.2(3) . . ?
C50 O7 Tb1 134.1(3) . . ?
N3 O8 Tb2 131.3(2) . . ?
N2 O9 Tb2 148.0(2) . . ?
C40 O10 Tb2 132.3(2) . . ?
C42 O11 Tb2 133.0(3) . . ?
C47 O12 Tb2 134.6(3) . . ?
C45 O13 Tb2 134.3(3) . . ?
C35 O14 Tb2 132.2(2) . . ?
C37 O15 Tb2 130.5(2) . . ?
N1 O16 Tb1 131.4(2) . 1_455 ?
C22 S1 C19 91.75(19) . . ?
C5 S2 C2 91.64(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -179.8(4) . . . . ?
C1 C2 S2 C5 179.7(3) . . . . ?
C1 N1 O16 Tb1 -82.4(4) . . . 1_455 ?
C1 N2 O9 Tb2 -107.5(5) . . . . ?
C2 C1 N1 C12 167.7(4) . . . . ?
C2 C1 N1 O16 -5.1(6) . . . . ?
C2 C1 N2 C15 172.8(4) . . . . ?
C2 C1 N2 O9 5.9(6) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C2 S2 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 179.2(4) . . . . ?
C3 C4 C5 S2 -0.3(5) . . . . ?
C4 C5 C6 C7 20.9(7) . . . . ?
C4 C5 C6 C11 -158.7(4) . . . . ?
C4 C5 S2 C2 0.3(3) . . . . ?
C5 C6 C7 C8 -176.8(4) . . . . ?
C5 C6 C11 C10 178.2(4) . . . . ?
C6 C5 S2 C2 -179.3(3) . . . . ?
C6 C7 C8 C9 -1.6(7) . . . . ?
C7 C6 C11 C10 -1.4(6) . . . . ?
C7 C8 C9 C10 -1.2(7) . . . . ?
C8 C9 C10 C11 2.7(7) . . . . ?
C9 C10 C11 C6 -1.4(7) . . . . ?
C11 C6 C7 C8 2.9(6) . . . . ?
C12 C15 N2 C1 21.9(4) . . . . ?
C12 C15 N2 O9 -171.1(3) . . . . ?
C12 N1 O16 Tb1 105.4(4) . . . 1_455 ?
C13 C12 C15 C16 -31.3(5) . . . . ?
C13 C12 C15 C17 98.0(4) . . . . ?
C13 C12 C15 N2 -143.9(3) . . . . ?
C13 C12 N1 C1 146.9(4) . . . . ?
C13 C12 N1 O16 -40.1(5) . . . . ?
C14 C12 C15 C16 -160.9(3) . . . . ?
C14 C12 C15 C17 -31.5(5) . . . . ?
C14 C12 C15 N2 86.5(4) . . . . ?
C14 C12 N1 C1 -93.4(4) . . . . ?
C14 C12 N1 O16 79.5(4) . . . . ?
C15 C12 N1 C1 25.3(4) . . . . ?
C15 C12 N1 O16 -161.7(3) . . . . ?
C15 N2 O9 Tb2 86.8(5) . . . . ?
C16 C15 N2 C1 -96.4(4) . . . . ?
C16 C15 N2 O9 70.7(4) . . . . ?
C17 C15 N2 C1 143.8(4) . . . . ?
C17 C15 N2 O9 -49.1(5) . . . . ?
C18 C19 C20 C21 175.3(4) . . . . ?
C18 C19 S1 C22 -175.2(3) . . . . ?
C18 N3 O8 Tb2 -89.3(4) . . . . ?
C18 N4 O1 Tb1 -111.8(5) . . . . ?
C19 C18 N3 C32 160.5(4) . . . . ?
C19 C18 N3 O8 -6.5(6) . . . . ?
C19 C18 N4 C29 177.4(4) . . . . ?
C19 C18 N4 O1 7.6(6) . . . . ?
C19 C20 C21 C22 -1.2(5) . . . . ?
C20 C19 S1 C22 -0.2(3) . . . . ?
C20 C21 C22 C23 178.8(4) . . . . ?
C20 C21 C22 S1 1.1(4) . . . . ?
C21 C22 C23 C24 27.0(6) . . . . ?
C21 C22 C23 C28 -152.2(4) . . . . ?
C21 C22 S1 C19 -0.5(3) . . . . ?
C22 C23 C24 C25 -178.4(4) . . . . ?
C22 C23 C28 C27 178.3(4) . . . . ?
C23 C22 S1 C19 -178.5(3) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C24 C23 C28 C27 -1.0(6) . . . . ?
C24 C25 C26 C27 -1.5(7) . . . . ?
C25 C26 C27 C28 1.4(7) . . . . ?
C26 C27 C28 C23 -0.1(7) . . . . ?
C28 C23 C24 C25 0.8(6) . . . . ?
C29 C32 N3 C18 29.9(4) . . . . ?
C29 C32 N3 O8 -162.8(3) . . . . ?
C29 N4 O1 Tb1 79.4(6) . . . . ?
C30 C29 C32 C33 -35.6(5) . . . . ?
C30 C29 C32 C34 94.9(4) . . . . ?
C30 C29 C32 N3 -146.6(3) . . . . ?
C30 C29 N4 C18 144.3(3) . . . . ?
C30 C29 N4 O1 -45.6(5) . . . . ?
C31 C29 C32 C33 -164.4(3) . . . . ?
C31 C29 C32 C34 -33.9(4) . . . . ?
C31 C29 C32 N3 84.6(4) . . . . ?
C31 C29 N4 C18 -95.4(4) . . . . ?
C31 C29 N4 O1 74.7(4) . . . . ?
C32 C29 N4 C18 23.6(4) . . . . ?
C32 C29 N4 O1 -166.3(3) . . . . ?
C32 N3 O8 Tb2 104.9(3) . . . . ?
C33 C32 N3 C18 -88.0(4) . . . . ?
C33 C32 N3 O8 79.4(4) . . . . ?
C34 C32 N3 C18 150.7(3) . . . . ?
C34 C32 N3 O8 -41.9(5) . . . . ?
C35 C36 C37 C38 -176.2(4) . . . . ?
C35 C36 C37 O15 3.6(7) . . . . ?
C36 C35 C39 F10 62.1(14) . . . . ?
C36 C35 C39 F11 -59(2) . . . . ?
C36 C35 C39 F12 167.7(12) . . . . ?
C36 C35 C39 F10' 20.8(8) . . . . ?
C36 C35 C39 F11' -94.9(5) . . . . ?
C36 C35 C39 F12' 148.1(6) . . . . ?
C36 C35 O14 Tb2 -16.1(7) . . . . ?
C36 C37 C38 F7 -27.1(9) . . . . ?
C36 C37 C38 F8 -159.8(7) . . . . ?
C36 C37 C38 F9 86.3(6) . . . . ?
C36 C37 C38 F7' -69.6(7) . . . . ?
C36 C37 C38 F8' 179.2(8) . . . . ?
C36 C37 C38 F9' 44.3(10) . . . . ?
C36 C37 O15 Tb2 17.8(6) . . . . ?
C38 C37 O15 Tb2 -162.3(3) . . . . ?
C39 C35 C36 C37 173.2(4) . . . . ?
C39 C35 O14 Tb2 165.9(3) . . . . ?
C40 C41 C42 C43 -172.8(4) . . . . ?
C40 C41 C42 O11 5.6(7) . . . . ?
C41 C40 C44 F4 12.8(6) . . . . ?
C41 C40 C44 F5 -107.6(4) . . . . ?
C41 C40 C44 F6 134.3(4) . . . . ?
C41 C40 O10 Tb2 -14.7(6) . . . . ?
C41 C42 C43 F1 -51.9(5) . . . . ?
C41 C42 C43 F2 67.7(5) . . . . ?
C41 C42 C43 F3 -172.9(3) . . . . ?
C41 C42 O11 Tb2 12.3(6) . . . . ?
C43 C42 O11 Tb2 -169.3(2) . . . . ?
C44 C40 C41 C42 174.4(4) . . . . ?
C44 C40 O10 Tb2 166.7(2) . . . . ?
C45 C46 C47 C48 -179.2(4) . . . . ?
C45 C46 C47 O12 -0.2(7) . . . . ?
C46 C45 C49 F13 144.7(8) . . . . ?
C46 C45 C49 F14 -99.4(11) . . . . ?
C46 C45 C49 F15 26.8(13) . . . . ?
C46 C45 C49 F13' 118.4(12) . . . . ?
C46 C45 C49 F14' -123.3(9) . . . . ?
C46 C45 C49 F15' -6.2(10) . . . . ?
C46 C45 O13 Tb2 -0.1(6) . . . . ?
C46 C47 C48 F16 131.7(7) . . . . ?
C46 C47 C48 F17 -112.9(7) . . . . ?
C46 C47 C48 F18 11.9(8) . . . . ?
C46 C47 C48 F16' 94.5(15) . . . . ?
C46 C47 C48 F17' -137.5(11) . . . . ?
C46 C47 C48 F18' -22.4(13) . . . . ?
C46 C47 O12 Tb2 0.1(6) . . . . ?
C48 C47 O12 Tb2 179.2(2) . . . . ?
C49 C45 C46 C47 -179.6(4) . . . . ?
C49 C45 O13 Tb2 179.7(2) . . . . ?
C50 C51 C52 C54 -177.3(4) . . . . ?
C50 C51 C52 O6 1.2(8) . . . . ?
C51 C50 C53 F28 101.3(11) . . . . ?
C51 C50 C53 F29 -139.2(12) . . . . ?
C51 C50 C53 F30 -17.3(11) . . . . ?
C51 C50 C53 F28' 130.0(14) . . . . ?
C51 C50 C53 F29' -113.6(13) . . . . ?
C51 C50 C53 F30' 9.1(15) . . . . ?
C51 C50 O7 Tb1 -6.8(7) . . . . ?
C51 C52 C54 F25 -114.2(13) . . . . ?
C51 C52 C54 F26 3.4(12) . . . . ?
C51 C52 C54 F27 122.8(13) . . . . ?
C51 C52 C54 F25' -141.8(11) . . . . ?
C51 C52 C54 F26' -17.7(12) . . . . ?
C51 C52 C54 F27' 103.3(10) . . . . ?
C51 C52 O6 Tb1 4.1(7) . . . . ?
C53 C50 C51 C52 179.8(4) . . . . ?
C53 C50 O7 Tb1 173.7(3) . . . . ?
C54 C52 O6 Tb1 -177.4(3) . . . . ?
C55 C56 C57 C58 -179.5(4) . . . . ?
C55 C56 C57 O4 1.5(7) . . . . ?
C56 C55 C59 F22 23.3(6) . . . . ?
C56 C55 C59 F23 144.5(4) . . . . ?
C56 C55 C59 F24 -97.3(5) . . . . ?
C56 C55 O5 Tb1 10.9(6) . . . . ?
C56 C57 C58 F19 9.1(6) . . . . ?
C56 C57 C58 F20 -111.5(4) . . . . ?
C56 C57 C58 F21 130.0(4) . . . . ?
C56 C57 O4 Tb1 -18.4(6) . . . . ?
C58 C57 O4 Tb1 162.6(3) . . . . ?
C59 C55 C56 C57 -179.4(4) . . . . ?
C59 C55 O5 Tb1 -167.2(3) . . . . ?
C60 C61 C62 C63 -176.7(4) . . . . ?
C60 C61 C62 O2 4.9(7) . . . . ?
C61 C60 C64 F34 93.7(5) . . . . ?
C61 C60 C64 F35 -25.3(5) . . . . ?
C61 C60 C64 F36 -147.5(4) . . . . ?
C61 C60 O3 Tb1 -19.3(6) . . . . ?
C61 C62 C63 F31 -113.1(5) . . . . ?
C61 C62 C63 F32 6.4(6) . . . . ?
C61 C62 C63 F33 128.4(4) . . . . ?
C61 C62 O2 Tb1 6.9(7) . . . . ?
C63 C62 O2 Tb1 -171.6(2) . . . . ?
C64 C60 C61 C62 -175.9(4) . . . . ?
C64 C60 O3 Tb1 158.3(3) . . . . ?
N1 C1 C2 C3 -10.6(7) . . . . ?
N1 C1 C2 S2 169.5(3) . . . . ?
N1 C1 N2 C15 -6.8(5) . . . . ?
N1 C1 N2 O9 -173.7(3) . . . . ?
N1 C12 C15 C16 86.9(4) . . . . ?
N1 C12 C15 C17 -143.8(3) . . . . ?
N1 C12 C15 N2 -25.7(4) . . . . ?
N2 C1 C2 C3 169.9(4) . . . . ?
N2 C1 C2 S2 -10.0(6) . . . . ?
N2 C1 N1 C12 -12.7(5) . . . . ?
N2 C1 N1 O16 174.5(3) . . . . ?
N3 C18 C19 C20 170.6(4) . . . . ?
N3 C18 C19 S1 -15.3(6) . . . . ?
N3 C18 N4 C29 -6.0(4) . . . . ?
N3 C18 N4 O1 -175.8(3) . . . . ?
N4 C18 C19 C20 -13.5(7) . . . . ?
N4 C18 C19 S1 160.7(3) . . . . ?
N4 C18 N3 C32 -16.1(4) . . . . ?
N4 C18 N3 O8 176.9(3) . . . . ?
N4 C29 C32 C33 82.1(4) . . . . ?
N4 C29 C32 C34 -147.5(3) . . . . ?
N4 C29 C32 N3 -29.0(3) . . . . ?
O2 C62 C63 F31 65.5(5) . . . . ?
O2 C62 C63 F32 -175.0(4) . . . . ?
O2 C62 C63 F33 -53.0(5) . . . . ?
O3 C60 C61 C62 1.7(7) . . . . ?
O3 C60 C64 F34 -84.2(5) . . . . ?
O3 C60 C64 F35 156.8(4) . . . . ?
O3 C60 C64 F36 34.6(5) . . . . ?
O4 C57 C58 F19 -171.7(3) . . . . ?
O4 C57 C58 F20 67.7(5) . . . . ?
O4 C57 C58 F21 -50.8(5) . . . . ?
O5 C55 C56 C57 2.5(7) . . . . ?
O5 C55 C59 F22 -158.3(4) . . . . ?
O5 C55 C59 F23 -37.1(5) . . . . ?
O5 C55 C59 F24 81.0(5) . . . . ?
O6 C52 C54 F25 67.1(13) . . . . ?
O6 C52 C54 F26 -175.3(11) . . . . ?
O6 C52 C54 F27 -55.9(13) . . . . ?
O6 C52 C54 F25' 39.5(12) . . . . ?
O6 C52 C54 F26' 163.6(11) . . . . ?
O6 C52 C54 F27' -75.4(9) . . . . ?
O7 C50 C51 C52 0.3(8) . . . . ?
O7 C50 C53 F28 -79.0(11) . . . . ?
O7 C50 C53 F29 40.4(12) . . . . ?
O7 C50 C53 F30 162.4(10) . . . . ?
O7 C50 C53 F28' -50.4(15) . . . . ?
O7 C50 C53 F29' 66.0(13) . . . . ?
O7 C50 C53 F30' -171.3(14) . . . . ?
O10 C40 C41 C42 -4.1(7) . . . . ?
O10 C40 C44 F4 -168.5(4) . . . . ?
O10 C40 C44 F5 71.1(5) . . . . ?
O10 C40 C44 F6 -47.0(5) . . . . ?
O11 C42 C43 F1 129.5(4) . . . . ?
O11 C42 C43 F2 -110.9(4) . . . . ?
O11 C42 C43 F3 8.4(5) . . . . ?
O12 C47 C48 F16 -47.5(7) . . . . ?
O12 C47 C48 F17 67.9(7) . . . . ?
O12 C47 C48 F18 -167.3(7) . . . . ?
O12 C47 C48 F16' -84.8(15) . . . . ?
O12 C47 C48 F17' 43.3(12) . . . . ?
O12 C47 C48 F18' 158.4(13) . . . . ?
O13 C45 C46 C47 0.2(7) . . . . ?
O13 C45 C49 F13 -35.1(9) . . . . ?
O13 C45 C49 F14 80.8(11) . . . . ?
O13 C45 C49 F15 -153.0(13) . . . . ?
O13 C45 C49 F13' -61.4(12) . . . . ?
O13 C45 C49 F14' 56.9(9) . . . . ?
O13 C45 C49 F15' 174.0(10) . . . . ?
O14 C35 C36 C37 -4.7(7) . . . . ?
O14 C35 C39 F10 -119.7(13) . . . . ?
O14 C35 C39 F11 119(2) . . . . ?
O14 C35 C39 F12 -14.2(13) . . . . ?
O14 C35 C39 F10' -161.1(6) . . . . ?
O14 C35 C39 F11' 83.2(5) . . . . ?
O14 C35 C39 F12' -33.8(7) . . . . ?
O15 C37 C38 F7 153.0(8) . . . . ?
O15 C37 C38 F8 20.3(8) . . . . ?
O15 C37 C38 F9 -93.5(6) . . . . ?
O15 C37 C38 F7' 110.5(7) . . . . ?
O15 C37 C38 F8' -0.6(9) . . . . ?
O15 C37 C38 F9' -135.5(9) . . . . ?
S1 C19 C20 C21 0.8(4) . . . . ?
S1 C22 C23 C24 -155.4(3) . . . . ?
S1 C22 C23 C28 25.4(5) . . . . ?
S2 C2 C3 C4 0.0(5) . . . . ?
S2 C5 C6 C7 -159.6(3) . . . . ?
S2 C5 C6 C11 20.8(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 296.6 6.7 ?
2 0.500 0.500 0.000 296.6 6.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
