# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 2193831'
loop_
_audit_author_name
_audit_author_address
'Sun Juan'
;Hubei Normal University
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H51 Cl3 F36 Gd2 N10 O16'
_chemical_formula_weight         2429.09

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'
Cl Cl 0.1484 0.1585 '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'
Gd Gd -0.1653 3.9035 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6430(9)
_cell_length_b                   20.6410(17)
_cell_length_c                   21.2421(19)
_cell_angle_alpha                78.757(4)
_cell_angle_beta                 82.776(6)
_cell_angle_gamma                79.647(6)
_cell_volume                     4482.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    113
_cell_measurement_reflns_used    11173
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             2380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    1.699
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48606
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         27.662
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             19884
_reflns_number_gt                15963
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+90.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19884
_refine_ls_number_parameters     1287
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0799
_refine_ls_wR_factor_ref         0.2455
_refine_ls_wR_factor_gt          0.2352
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.233
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.005

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
Gd2 Gd 0.56686(4) 0.72690(2) 0.09207(2) 0.02533(13) Uani 1 1 d . . . . .
F1 F 0.7885(14) 0.5343(5) -0.0612(6) 0.109(4) Uani 1 1 d . . . . .
F2 F 0.6671(12) 0.6213(6) -0.1005(6) 0.098(4) Uani 1 1 d . . . . .
F3 F 0.8535(13) 0.6262(7) -0.1025(5) 0.106(4) Uani 1 1 d . . . . .
F4 F 0.9117(15) 0.4974(5) 0.1591(8) 0.135(6) Uani 1 1 d . . . . .
F5 F 0.8787(16) 0.5716(8) 0.2118(6) 0.155(8) Uani 1 1 d . . . . .
F6 F 1.0293(11) 0.5706(8) 0.1413(7) 0.134(6) Uani 1 1 d . . . . .
F7 F 0.3883(19) 0.4896(9) 0.1584(9) 0.156(6) Uani 1 1 d . U . . .
F8 F 0.5129(15) 0.5001(5) 0.0761(5) 0.111(5) Uani 1 1 d . . . . .
F9 F 0.5277(18) 0.4521(10) 0.1755(9) 0.157(6) Uani 1 1 d . U . . .
F10 F 0.5551(8) 0.5618(4) 0.3428(3) 0.058(2) Uani 1 1 d . . . . .
F11 F 0.4383(14) 0.6559(6) 0.3326(5) 0.118(5) Uani 1 1 d . . . . .
F12 F 0.6348(17) 0.6514(7) 0.3235(5) 0.129(6) Uani 1 1 d . . . . .
F13 F 0.2118(12) 0.6432(6) 0.2333(10) 0.169(9) Uani 1 1 d . . . . .
F14 F 0.0714(11) 0.7124(8) 0.1844(6) 0.117(5) Uani 1 1 d . . . . .
F15 F 0.1147(11) 0.7264(6) 0.2712(5) 0.094(3) Uani 1 1 d . . . . .
F16 F 0.2486(18) 0.9434(10) 0.1984(10) 0.070(5) Uani 0.5 1 d . U P . .
F17 F 0.395(3) 0.9037(12) 0.2487(11) 0.085(6) Uani 0.5 1 d . U P . .
F18 F 0.4115(13) 0.9538(4) 0.1462(4) 0.092(4) Uani 1 1 d . . . . .
O1 O 0.7650(7) 0.6572(4) 0.1213(4) 0.0389(17) Uani 1 1 d . . . . .
O2 O 0.6736(7) 0.6758(3) 0.0013(3) 0.0348(16) Uani 1 1 d . . . . .
O3 O 0.5277(7) 0.6142(3) 0.1046(3) 0.0338(15) Uani 1 1 d . . . . .
O4 O 0.5543(7) 0.6844(3) 0.2049(3) 0.0334(15) Uani 1 1 d . . . . .
O5 O 0.3399(7) 0.7188(4) 0.1375(4) 0.0402(17) Uani 1 1 d . . . . .
O6 O 0.4562(7) 0.8302(4) 0.1241(3) 0.0354(16) Uani 1 1 d . . . . .
O7 O 0.4295(6) 0.7645(3) 0.0050(3) 0.0307(14) Uani 1 1 d . . . . .
O8 O 0.0098(8) 0.8524(5) -0.0281(5) 0.057(2) Uani 1 1 d . . . . .
N1 N 0.3118(8) 0.7696(4) -0.0057(4) 0.0291(17) Uani 1 1 d . . . . .
N2 N 0.1125(9) 0.8113(5) -0.0222(5) 0.040(2) Uani 1 1 d . . . . .
N3 N 0.2780(8) 1.0864(4) 0.0134(4) 0.0265(16) Uani 1 1 d . . . . .
N4 N 0.6774(8) 0.8114(4) 0.0138(4) 0.0254(16) Uani 1 1 d . . . . .
N5 N 0.7149(9) 0.7948(4) 0.1382(4) 0.0329(18) Uani 1 1 d . . . . .
C1 C 0.5462(14) 0.6218(6) 0.3087(5) 0.048(3) Uani 1 1 d . . . . .
C2 C 0.5424(11) 0.6273(5) 0.2372(5) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.5282(12) 0.5698(5) 0.2153(5) 0.040(2) Uani 1 1 d . . . . .
H3 H 0.5240 0.5307 0.2453 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5202(10) 0.5680(5) 0.1510(5) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.511(2) 0.5013(9) 0.1333(7) 0.105(5) Uani 1 1 d . U . . .
C6 C 0.9126(14) 0.5621(7) 0.1538(8) 0.061(4) Uani 1 1 d . . . . .
C7 C 0.8231(11) 0.6048(6) 0.1036(7) 0.047(3) Uani 1 1 d . . . . .
C8 C 0.8207(13) 0.5840(6) 0.0471(7) 0.050(3) Uani 1 1 d . . . . .
H8 H 0.8686 0.5432 0.0401 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7468(12) 0.6232(6) -0.0010(6) 0.045(3) Uani 1 1 d . . . . .
C10 C 0.7657(14) 0.6000(8) -0.0659(8) 0.058(4) Uani 1 1 d . . . . .
C11 C 0.1721(13) 0.7043(8) 0.2189(7) 0.058(4) Uani 1 1 d . . . . .
C12 C 0.2733(10) 0.7443(6) 0.1819(5) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.2825(12) 0.8036(6) 0.2006(6) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.2277 0.8177 0.2347 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3741(11) 0.8429(5) 0.1683(5) 0.035(2) Uani 1 1 d . . . . .
C15 C 0.3766(15) 0.9091(7) 0.1912(6) 0.054(3) Uani 1 1 d . . . . .
C16 C 0.3139(15) 0.6465(6) 0.0046(8) 0.057(3) Uani 1 1 d . . . . .
H16A H 0.4053 0.6356 -0.0037 0.086 Uiso 1 1 calc R U . . .
H16B H 0.2735 0.6138 -0.0084 0.086 Uiso 1 1 calc R U . . .
H16C H 0.2921 0.6464 0.0499 0.086 Uiso 1 1 calc R U . . .
C17 C 0.2671(11) 0.7165(5) -0.0337(5) 0.036(2) Uani 1 1 d . . . . .
C18 C 0.3326(15) 0.7212(7) -0.1016(6) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.3172 0.7667 -0.1237 0.083 Uiso 1 1 calc R U . . .
H18B H 0.2988 0.6932 -0.1243 0.083 Uiso 1 1 calc R U . . .
H18C H 0.4232 0.7067 -0.0999 0.083 Uiso 1 1 calc R U . . .
C19 C 0.0507(15) 0.7074(7) 0.0335(9) 0.068(4) Uani 1 1 d . . . . .
H19A H 0.0875 0.7155 0.0697 0.102 Uiso 1 1 calc R U . . .
H19B H 0.0603 0.6601 0.0345 0.102 Uiso 1 1 calc R U . . .
H19C H -0.0388 0.7261 0.0355 0.102 Uiso 1 1 calc R U . . .
C20 C 0.1190(11) 0.7399(6) -0.0287(6) 0.041(3) Uani 1 1 d . . . . .
C21 C 0.0536(15) 0.7371(8) -0.0867(9) 0.071(5) Uani 1 1 d . . . . .
H21A H -0.0136 0.7748 -0.0936 0.106 Uiso 1 1 calc R U . . .
H21B H 0.0178 0.6965 -0.0796 0.106 Uiso 1 1 calc R U . . .
H21C H 0.1150 0.7382 -0.1240 0.106 Uiso 1 1 calc R U . . .
C22 C 0.2226(9) 0.8232(5) -0.0049(5) 0.030(2) Uani 1 1 d . . . . .
C23 C 0.2418(10) 0.8886(5) 0.0041(5) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.3467(9) 0.9166(5) -0.0261(5) 0.031(2) Uani 1 1 d . . . . .
H24 H 0.4113 0.8910 -0.0487 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3583(10) 0.9805(5) -0.0238(5) 0.032(2) Uani 1 1 d . . . . .
H25 H 0.4297 0.9983 -0.0450 0.039 Uiso 1 1 calc R U . . .
C26 C 0.2643(9) 1.0195(5) 0.0100(4) 0.0264(18) Uani 1 1 d . . . . .
C27 C 0.1583(10) 0.9922(5) 0.0425(5) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.0957 1.0177 0.0662 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1468(9) 0.9284(5) 0.0396(5) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.0758 0.9105 0.0611 0.040 Uiso 1 1 calc R U . . .
C29 C 0.3023(10) 1.1053(5) 0.0690(5) 0.030(2) Uani 1 1 d . . . . .
H29 H 0.2998 1.0798 0.1103 0.035 Uiso 1 1 calc R U . . .
C30 C 0.6692(10) 0.8312(5) -0.0514(5) 0.029(2) Uani 1 1 d . . . . .
H30 H 0.6478 0.8058 -0.0789 0.035 Uiso 1 1 calc R U . . .
C31 C 0.7113(9) 0.8613(5) 0.0355(4) 0.0270(19) Uani 1 1 d . . . . .
C32 C 0.7426(9) 0.8522(5) 0.1020(5) 0.0276(19) Uani 1 1 d . . . . .
C33 C 0.8121(11) 0.8945(6) 0.1231(6) 0.041(3) Uani 1 1 d . . . . .
H33 H 0.8335 0.9331 0.0965 0.049 Uiso 1 1 calc R U . . .
C34 C 0.8475(12) 0.8754(7) 0.1860(6) 0.046(3) Uani 1 1 d . . . . .
H34 H 0.8896 0.9030 0.2028 0.055 Uiso 1 1 calc R U . . .
C35 C 0.8211(12) 0.8173(7) 0.2229(6) 0.047(3) Uani 1 1 d . . . . .
H35 H 0.8483 0.8034 0.2641 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7535(11) 0.7796(6) 0.1979(5) 0.039(2) Uani 1 1 d . . . . .
H36 H 0.7326 0.7406 0.2240 0.047 Uiso 1 1 calc R U . . .
Gd1 Gd 0.13429(4) 0.25179(2) 0.43605(2) 0.02424(13) Uani 1 1 d . . . . .
F19 F 0.5544(11) 0.2057(6) 0.3210(6) 0.108(4) Uani 1 1 d . . . . .
F20 F 0.5486(15) 0.2991(8) 0.2501(8) 0.129(5) Uani 1 1 d . U . . .
F21 F 0.6264(12) 0.2856(9) 0.3322(10) 0.165(8) Uani 1 1 d . . . . .
F22 F 0.0856(10) 0.4916(4) 0.3527(5) 0.077(3) Uani 1 1 d . . . . .
F23 F 0.1402(15) 0.4655(5) 0.2619(5) 0.111(5) Uani 1 1 d . . . . .
F24 F 0.2676(10) 0.5029(4) 0.3064(5) 0.082(3) Uani 1 1 d . . . . .
F25 F 0.282(2) 0.2394(10) 0.1940(5) 0.182(9) Uani 1 1 d . . . . .
F26 F 0.0958(16) 0.2427(8) 0.2101(8) 0.136(5) Uani 1 1 d . U . . .
F27 F 0.2153(18) 0.1517(7) 0.2000(5) 0.141(6) Uani 1 1 d . . . . .
F28 F 0.3156(14) 0.0116(6) 0.4693(7) 0.124(3) Uani 1 1 d . U . . .
F29 F 0.3564(16) -0.0047(5) 0.3750(8) 0.138(6) Uani 1 1 d . . . . .
F30 F 0.4713(12) 0.0389(5) 0.4160(8) 0.126(5) Uani 1 1 d . . . . .
F31 F -0.1649(12) 0.0474(6) 0.4302(6) 0.098(4) Uani 1 1 d . . . . .
F32 F -0.1964(11) 0.1409(5) 0.3665(6) 0.098(4) Uani 1 1 d . . . . .
F33 F -0.0215(10) 0.0761(6) 0.3588(6) 0.095(4) Uani 1 1 d . . . . .
F34 F -0.0818(9) 0.0610(4) 0.6399(4) 0.070(2) Uani 1 1 d . . . . .
F35 F -0.0384(10) 0.1532(4) 0.6557(4) 0.068(2) Uani 1 1 d . . . . .
F36 F 0.1125(8) 0.0725(5) 0.6410(4) 0.069(2) Uani 1 1 d . . . . .
O9 O 0.0709(7) 0.1806(3) 0.5351(3) 0.0321(15) Uani 1 1 d . . . . .
O10 O -0.0155(7) 0.1860(4) 0.4164(4) 0.0357(16) Uani 1 1 d . . . . .
O11 O 0.2491(7) 0.1409(3) 0.4335(3) 0.0321(15) Uani 1 1 d . . . . .
O12 O 0.1680(8) 0.2388(4) 0.3251(3) 0.0388(17) Uani 1 1 d . . . . .
O13 O 0.3617(7) 0.2598(4) 0.3912(4) 0.0414(18) Uani 1 1 d . . . . .
O14 O 0.1662(7) 0.3671(3) 0.3955(3) 0.0318(15) Uani 1 1 d . . . . .
O15 O 0.2476(6) 0.2624(3) 0.5238(3) 0.0292(14) Uani 1 1 d . . . . .
O16 O 0.6175(7) 0.3469(4) 0.5291(4) 0.0402(18) Uani 1 1 d . . . . .
N6 N 0.3659(8) 0.2664(4) 0.5305(4) 0.0284(17) Uani 1 1 d . . . . .
N7 N 0.5405(8) 0.3053(4) 0.5340(4) 0.0321(18) Uani 1 1 d . . . . .
N8 N 0.1524(8) 0.5873(4) 0.4797(4) 0.0281(17) Uani 1 1 d . . . . .
N9 N -0.0323(7) 0.3168(4) 0.5044(4) 0.0262(16) Uani 1 1 d . . . . .
N10 N -0.0597(9) 0.3312(4) 0.3791(4) 0.0324(18) Uani 1 1 d . . . . .
C37 C 0.5262(17) 0.2673(9) 0.3069(10) 0.091(7) Uani 1 1 d . . . . .
C38 C 0.3981(12) 0.2971(6) 0.3429(6) 0.046(3) Uani 1 1 d . . . . .
C39 C 0.3445(12) 0.3616(6) 0.3174(6) 0.045(3) Uani 1 1 d . . . . .
H39 H 0.3843 0.3847 0.2804 0.054 Uiso 1 1 calc R U . . .
C40 C 0.2317(11) 0.3918(5) 0.3467(5) 0.036(2) Uani 1 1 d . . . . .
C41 C 0.1799(13) 0.4635(6) 0.3171(6) 0.045(3) Uani 1 1 d . . . . .
C42 C 0.201(2) 0.2025(12) 0.2257(8) 0.102(8) Uani 1 1 d . U . . .
C43 C 0.2116(12) 0.1904(7) 0.2981(6) 0.049(3) Uani 1 1 d . . . . .
C44 C 0.2686(13) 0.1260(7) 0.3246(6) 0.053(3) Uani 1 1 d . . . . .
H44 H 0.2972 0.0948 0.2977 0.063 Uiso 1 1 calc R U . . .
C45 C 0.2839(10) 0.1075(5) 0.3900(5) 0.035(2) Uani 1 1 d . . . . .
C46 C 0.3560(14) 0.0378(6) 0.4107(6) 0.049(3) Uani 1 1 d . . . . .
C47 C -0.1091(12) 0.0974(6) 0.4012(7) 0.051(3) Uani 1 1 d . . . . .
C48 C -0.0499(10) 0.1327(5) 0.4440(6) 0.035(2) Uani 1 1 d . . . . .
C49 C -0.0437(11) 0.1032(5) 0.5087(6) 0.041(2) Uani 1 1 d . . . . .
H49 H -0.0773 0.0639 0.5245 0.049 Uiso 1 1 calc R U . . .
C50 C 0.0129(9) 0.1323(4) 0.5498(5) 0.030(2) Uani 1 1 d . . . . .
C51 C 0.0000(12) 0.1038(6) 0.6224(6) 0.043(3) Uani 1 1 d . . . . .
C52 C 0.4428(13) 0.1460(6) 0.5295(7) 0.052(3) Uani 1 1 d . . . . .
H52A H 0.3577 0.1352 0.5399 0.079 Uiso 1 1 calc R U . . .
H52B H 0.5039 0.1081 0.5457 0.079 Uiso 1 1 calc R U . . .
H52C H 0.4597 0.1573 0.4835 0.079 Uiso 1 1 calc R U . . .
C53 C 0.4541(12) 0.2053(5) 0.5601(6) 0.040(3) Uani 1 1 d . . . . .
C54 C 0.4063(12) 0.1929(6) 0.6315(6) 0.049(3) Uani 1 1 d . . . . .
H54A H 0.4111 0.2313 0.6499 0.073 Uiso 1 1 calc R U . . .
H54B H 0.4589 0.1544 0.6534 0.073 Uiso 1 1 calc R U . . .
H54C H 0.3190 0.1853 0.6363 0.073 Uiso 1 1 calc R U . . .
C55 C 0.5835(10) 0.2315(5) 0.5441(6) 0.038(2) Uani 1 1 d . . . . .
C56 C 0.6573(13) 0.2166(8) 0.4815(8) 0.060(4) Uani 1 1 d . . . . .
H56A H 0.6058 0.2359 0.4464 0.090 Uiso 1 1 calc R U . . .
H56B H 0.6779 0.1691 0.4835 0.090 Uiso 1 1 calc R U . . .
H56C H 0.7350 0.2356 0.4747 0.090 Uiso 1 1 calc R U . . .
C57 C 0.6729(14) 0.2106(6) 0.5980(8) 0.060(4) Uani 1 1 d . . . . .
H57A H 0.7452 0.2338 0.5870 0.091 Uiso 1 1 calc R U . . .
H57B H 0.7022 0.1632 0.6034 0.091 Uiso 1 1 calc R U . . .
H57C H 0.6274 0.2215 0.6375 0.091 Uiso 1 1 calc R U . . .
C58 C 0.4147(9) 0.3220(5) 0.5225(4) 0.0267(18) Uani 1 1 d . . . . .
C59 C 0.3464(9) 0.3909(4) 0.5082(4) 0.0240(17) Uani 1 1 d . . . . .
C60 C 0.2241(9) 0.4055(4) 0.5376(4) 0.0255(18) Uani 1 1 d . . . . .
H60 H 0.1848 0.3715 0.5635 0.031 Uiso 1 1 calc R U . . .
C61 C 0.1606(9) 0.4700(5) 0.5288(5) 0.0286(19) Uani 1 1 d . . . . .
H61 H 0.0784 0.4801 0.5488 0.034 Uiso 1 1 calc R U . . .
C62 C 0.2198(9) 0.5202(5) 0.4898(5) 0.0266(18) Uani 1 1 d . . . . .
C63 C 0.3422(10) 0.5063(5) 0.4589(5) 0.032(2) Uani 1 1 d . . . . .
H63 H 0.3813 0.5403 0.4331 0.038 Uiso 1 1 calc R U . . .
C64 C 0.4052(9) 0.4405(5) 0.4674(5) 0.029(2) Uani 1 1 d . . . . .
H64 H 0.4858 0.4298 0.4459 0.035 Uiso 1 1 calc R U . . .
C65 C 0.1153(9) 0.6210(5) 0.4211(5) 0.0275(19) Uani 1 1 d . . . . .
H65 H 0.1370 0.6065 0.3818 0.033 Uiso 1 1 calc R U . . .
C66 C -0.0413(9) 0.3208(5) 0.5688(5) 0.029(2) Uani 1 1 d . . . . .
H66 H -0.0024 0.2885 0.6005 0.035 Uiso 1 1 calc R U . . .
C67 C -0.1023(9) 0.3717(4) 0.4764(5) 0.0264(18) Uani 1 1 d . . . . .
C68 C -0.1292(9) 0.3800(5) 0.4087(5) 0.0282(19) Uani 1 1 d . . . . .
C69 C -0.2199(11) 0.4279(6) 0.3794(6) 0.042(3) Uani 1 1 d . . . . .
H69 H -0.2670 0.4606 0.4013 0.050 Uiso 1 1 calc R U . . .
C70 C -0.2405(13) 0.4270(7) 0.3168(6) 0.051(3) Uani 1 1 d . . . . .
H70 H -0.3025 0.4589 0.2962 0.062 Uiso 1 1 calc R U . . .
C71 C -0.1683(13) 0.3785(6) 0.2846(6) 0.049(3) Uani 1 1 d . . . . .
H71 H -0.1786 0.3777 0.2420 0.059 Uiso 1 1 calc R U . . .
C72 C -0.0803(13) 0.3312(6) 0.3184(6) 0.045(3) Uani 1 1 d . . . . .
H72 H -0.0330 0.2976 0.2977 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6713(11) 0.0038(6) 0.2753(5) 0.224(7) Uani 1 1 d . . . . .
Cl2 Cl 0.8196(7) 0.0793(4) 0.1766(5) 0.144(3) Uani 1 1 d . . . . .
Cl3 Cl 0.5479(7) 0.1101(5) 0.1918(3) 0.149(3) Uani 1 1 d . . . . .
C73 C 0.679(2) 0.0808(15) 0.2313(13) 0.120(8) Uani 1 1 d . . . . .
H73 H 0.6840 0.1111 0.2608 0.144 Uiso 1 1 calc R U . . .
F16A F 0.293(2) 0.9245(11) 0.2358(11) 0.080(5) Uani 0.5 1 d . U P . .
F17A F 0.483(2) 0.8994(8) 0.2267(10) 0.074(6) Uani 0.5 1 d . . P . .


_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
Gd2 O4 2.381(7) . ?
Gd2 O3 2.394(7) . ?
Gd2 O1 2.407(7) . ?
Gd2 O6 2.420(7) . ?
Gd2 O7 2.424(7) . ?
Gd2 O2 2.436(7) . ?
Gd2 O5 2.508(8) . ?
Gd2 N4 2.511(7) . ?
Gd2 N5 2.668(9) . ?
F1 C10 1.320(17) . ?
F2 C10 1.318(19) . ?
F3 C10 1.266(17) . ?
F4 C6 1.320(18) . ?
F5 C6 1.28(2) . ?
F6 C6 1.273(17) . ?
F7 C5 1.39(3) . ?
F7 F9 1.60(2) . ?
F8 C5 1.219(17) . ?
F9 C5 1.22(2) . ?
F10 C1 1.301(13) . ?
F11 C1 1.333(17) . ?
F12 C1 1.311(17) . ?
F13 C11 1.247(19) . ?
F14 C11 1.340(19) . ?
F15 C11 1.321(16) . ?
F16 F16A 0.96(2) . ?
F16 C15 1.42(2) . ?
F17 F17A 1.00(3) . ?
F17 F16A 1.14(3) . ?
F17 C15 1.24(3) . ?
F18 C15 1.262(15) . ?
O1 C7 1.246(14) . ?
O2 C9 1.223(14) . ?
O3 C4 1.236(12) . ?
O4 C2 1.263(12) . ?
O5 C12 1.248(13) . ?
O6 C14 1.233(13) . ?
O7 N1 1.283(11) . ?
O8 N2 1.262(12) . ?
N1 C22 1.324(13) . ?
N1 C17 1.516(12) . ?
N2 C22 1.347(13) . ?
N2 C20 1.494(14) . ?
N3 C31 1.355(12) 2_675 ?
N3 C29 1.379(12) . ?
N3 C26 1.432(12) . ?
N4 C31 1.329(12) . ?
N4 C30 1.373(12) . ?
N5 C32 1.339(13) . ?
N5 C36 1.343(13) . ?
C1 C2 1.506(16) . ?
C2 C3 1.394(15) . ?
C3 C4 1.388(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.519(17) . ?
C6 C7 1.55(2) . ?
C7 C8 1.356(19) . ?
C8 C9 1.402(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.525(18) . ?
C11 C12 1.521(16) . ?
C12 C13 1.382(17) . ?
C13 C14 1.406(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.543(16) . ?
C15 F16A 1.26(2) . ?
C15 F17A 1.41(2) . ?
C16 C17 1.544(17) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.514(17) . ?
C17 C20 1.560(16) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.520(19) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.505(18) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.453(13) . ?
C23 C24 1.378(14) . ?
C23 C28 1.421(14) . ?
C24 C25 1.358(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(13) . ?
C27 C28 1.359(14) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.369(13) 2_675 ?
C29 H29 0.9300 . ?
C30 C29 1.369(13) 2_675 ?
C30 H30 0.9300 . ?
C31 N3 1.355(12) 2_675 ?
C31 C32 1.461(13) . ?
C32 C33 1.406(13) . ?
C33 C34 1.397(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.353(17) . ?
C34 H34 0.9300 . ?
C35 C36 1.367(17) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
Gd1 O10 2.393(7) . ?
Gd1 O12 2.399(7) . ?
Gd1 O11 2.400(7) . ?
Gd1 O15 2.407(7) . ?
Gd1 O9 2.416(7) . ?
Gd1 O14 2.437(7) . ?
Gd1 O13 2.509(8) . ?
Gd1 N9 2.512(8) . ?
Gd1 N10 2.656(8) . ?
F19 C37 1.239(19) . ?
F20 C37 1.27(2) . ?
F21 C37 1.39(3) . ?
F22 C41 1.299(14) . ?
F23 C41 1.285(16) . ?
F24 C41 1.316(15) . ?
F25 C42 1.29(3) . ?
F26 C42 1.30(2) . ?
F27 C42 1.25(2) . ?
F28 C46 1.308(17) . ?
F29 C46 1.265(16) . ?
F30 C46 1.251(18) . ?
F31 C47 1.296(16) . ?
F32 C47 1.353(16) . ?
F33 C47 1.293(16) . ?
F34 C51 1.321(14) . ?
F35 C51 1.328(14) . ?
F36 C51 1.322(15) . ?
O9 C50 1.234(12) . ?
O10 C48 1.235(13) . ?
O11 C45 1.240(12) . ?
O12 C43 1.239(15) . ?
O13 C38 1.223(13) . ?
O14 C40 1.250(12) . ?
O15 N6 1.305(10) . ?
O16 N7 1.272(11) . ?
N6 C58 1.315(12) . ?
N6 C53 1.510(13) . ?
N7 C58 1.363(12) . ?
N7 C55 1.491(13) . ?
N8 C65 1.370(12) . ?
N8 C67 1.374(12) 2_566 ?
N8 C62 1.430(12) . ?
N9 C67 1.319(11) . ?
N9 C66 1.377(13) . ?
N10 C72 1.335(14) . ?
N10 C68 1.349(13) . ?
C37 C38 1.562(19) . ?
C38 C39 1.384(17) . ?
C39 C40 1.382(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.524(15) . ?
C42 C43 1.523(19) . ?
C43 C44 1.398(18) . ?
C44 C45 1.389(17) . ?
C44 H44 0.9300 . ?
C45 C46 1.515(16) . ?
C47 C48 1.523(15) . ?
C48 C49 1.395(16) . ?
C49 C50 1.398(16) . ?
C49 H49 0.9300 . ?
C50 C51 1.539(15) . ?
C52 C53 1.522(15) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.526(18) . ?
C53 C55 1.544(16) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.514(18) . ?
C55 C57 1.528(17) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.470(12) . ?
C59 C60 1.379(12) . ?
C59 C64 1.394(13) . ?
C60 C61 1.370(13) . ?
C60 H60 0.9300 . ?
C61 C62 1.389(13) . ?
C61 H61 0.9300 . ?
C62 C63 1.391(13) . ?
C63 C64 1.390(13) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.351(13) 2_566 ?
C65 H65 0.9300 . ?
C66 C65 1.351(13) 2_566 ?
C66 H66 0.9300 . ?
C67 N8 1.374(12) 2_566 ?
C67 C68 1.473(13) . ?
C68 C69 1.365(14) . ?
C69 C70 1.380(17) . ?
C69 H69 0.9300 . ?
C70 C71 1.385(17) . ?
C70 H70 0.9300 . ?
C71 C72 1.382(16) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
Cl1 C73 1.69(3) . ?
Cl2 C73 1.77(3) . ?
Cl3 C73 1.68(3) . ?
C73 H73 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Gd2 O3 73.8(2) . . ?
O4 Gd2 O1 69.4(3) . . ?
O3 Gd2 O1 74.5(3) . . ?
O4 Gd2 O6 84.3(2) . . ?
O3 Gd2 O6 136.8(2) . . ?
O1 Gd2 O6 131.5(3) . . ?
O4 Gd2 O7 140.2(2) . . ?
O3 Gd2 O7 92.1(2) . . ?
O1 Gd2 O7 143.2(3) . . ?
O6 Gd2 O7 81.4(2) . . ?
O4 Gd2 O2 130.8(2) . . ?
O3 Gd2 O2 69.6(2) . . ?
O1 Gd2 O2 69.9(3) . . ?
O6 Gd2 O2 144.5(2) . . ?
O7 Gd2 O2 73.2(2) . . ?
O4 Gd2 O5 68.6(3) . . ?
O3 Gd2 O5 69.6(3) . . ?
O1 Gd2 O5 130.5(3) . . ?
O6 Gd2 O5 67.9(3) . . ?
O7 Gd2 O5 71.7(2) . . ?
O2 Gd2 O5 124.0(3) . . ?
O4 Gd2 N4 137.6(2) . . ?
O3 Gd2 N4 140.5(2) . . ?
O1 Gd2 N4 93.6(3) . . ?
O6 Gd2 N4 78.9(2) . . ?
O7 Gd2 N4 75.0(2) . . ?
O2 Gd2 N4 70.9(2) . . ?
O5 Gd2 N4 135.6(3) . . ?
O4 Gd2 N5 75.7(2) . . ?
O3 Gd2 N5 138.5(3) . . ?
O1 Gd2 N5 68.9(3) . . ?
O6 Gd2 N5 65.4(3) . . ?
O7 Gd2 N5 129.1(2) . . ?
O2 Gd2 N5 113.2(3) . . ?
O5 Gd2 N5 122.8(3) . . ?
N4 Gd2 N5 61.9(3) . . ?
C5 F7 F9 47.6(11) . . ?
C5 F9 F7 57.3(14) . . ?
F16A F16 C15 60.3(18) . . ?
F17A F17 F16A 138(3) . . ?
F17A F17 C15 77(2) . . ?
F16A F17 C15 63.9(18) . . ?
C7 O1 Gd2 131.3(8) . . ?
C9 O2 Gd2 131.5(8) . . ?
C4 O3 Gd2 134.3(7) . . ?
C2 O4 Gd2 132.4(7) . . ?
C12 O5 Gd2 130.3(7) . . ?
C14 O6 Gd2 133.4(7) . . ?
N1 O7 Gd2 140.2(6) . . ?
O7 N1 C22 126.5(8) . . ?
O7 N1 C17 120.9(8) . . ?
C22 N1 C17 111.6(8) . . ?
O8 N2 C22 126.1(10) . . ?
O8 N2 C20 121.3(9) . . ?
C22 N2 C20 112.4(9) . . ?
C31 N3 C29 107.6(8) 2_675 . ?
C31 N3 C26 128.4(8) 2_675 . ?
C29 N3 C26 123.3(8) . . ?
C31 N4 C30 107.4(8) . . ?
C31 N4 Gd2 118.6(6) . . ?
C30 N4 Gd2 129.3(6) . . ?
C32 N5 C36 116.6(9) . . ?
C32 N5 Gd2 118.1(6) . . ?
C36 N5 Gd2 124.9(7) . . ?
F10 C1 F12 108.3(12) . . ?
F10 C1 F11 105.6(11) . . ?
F12 C1 F11 102.6(13) . . ?
F10 C1 C2 116.5(10) . . ?
F12 C1 C2 113.6(11) . . ?
F11 C1 C2 109.0(11) . . ?
O4 C2 C3 128.7(10) . . ?
O4 C2 C1 114.2(10) . . ?
C3 C2 C1 117.1(9) . . ?
C4 C3 C2 123.2(10) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
O3 C4 C3 127.3(10) . . ?
O3 C4 C5 114.8(11) . . ?
C3 C4 C5 117.8(10) . . ?
F8 C5 F9 125.1(18) . . ?
F8 C5 F7 103.9(17) . . ?
F9 C5 F7 75.1(14) . . ?
F8 C5 C4 116.5(13) . . ?
F9 C5 C4 116.8(15) . . ?
F7 C5 C4 104.2(17) . . ?
F6 C6 F5 106.8(18) . . ?
F6 C6 F4 106.7(14) . . ?
F5 C6 F4 102.1(15) . . ?
F6 C6 C7 113.7(12) . . ?
F5 C6 C7 114.3(12) . . ?
F4 C6 C7 112.3(14) . . ?
O1 C7 C8 128.5(13) . . ?
O1 C7 C6 112.3(13) . . ?
C8 C7 C6 119.2(12) . . ?
C7 C8 C9 120.7(11) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
O2 C9 C8 128.3(11) . . ?
O2 C9 C10 115.3(12) . . ?
C8 C9 C10 116.3(11) . . ?
F3 C10 F2 101.3(15) . . ?
F3 C10 F1 110.5(13) . . ?
F2 C10 F1 106.1(13) . . ?
F3 C10 C9 110.8(12) . . ?
F2 C10 C9 113.9(12) . . ?
F1 C10 C9 113.6(14) . . ?
F13 C11 F15 108.8(14) . . ?
F13 C11 F14 108.2(16) . . ?
F15 C11 F14 100.2(12) . . ?
F13 C11 C12 113.8(12) . . ?
F15 C11 C12 114.6(12) . . ?
F14 C11 C12 110.3(12) . . ?
O5 C12 C13 127.2(10) . . ?
O5 C12 C11 115.1(11) . . ?
C13 C12 C11 117.7(11) . . ?
C12 C13 C14 120.4(10) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
O6 C14 C13 127.7(10) . . ?
O6 C14 C15 115.0(10) . . ?
C13 C14 C15 117.3(10) . . ?
F17 C15 F18 125.1(17) . . ?
F17 C15 F16A 53.9(14) . . ?
F18 C15 F16A 120.4(15) . . ?
F17 C15 F17A 43.6(13) . . ?
F18 C15 F17A 97.7(15) . . ?
F16A C15 F17A 96.4(16) . . ?
F17 C15 F16 94.7(16) . . ?
F18 C15 F16 93.5(13) . . ?
F16A C15 F16 41.3(12) . . ?
F17A C15 F16 134.1(14) . . ?
F17 C15 C14 115.4(15) . . ?
F18 C15 C14 112.8(10) . . ?
F16A C15 C14 117.1(15) . . ?
F17A C15 C14 107.5(12) . . ?
F16 C15 C14 108.6(13) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 105.3(9) . . ?
C18 C17 C16 108.4(11) . . ?
N1 C17 C16 109.8(9) . . ?
C18 C17 C20 115.4(10) . . ?
N1 C17 C20 101.1(8) . . ?
C16 C17 C20 115.9(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 109.4(11) . . ?
N2 C20 C19 105.4(10) . . ?
C21 C20 C19 111.8(12) . . ?
N2 C20 C17 100.6(8) . . ?
C21 C20 C17 115.4(11) . . ?
C19 C20 C17 113.0(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.4 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 N2 109.9(9) . . ?
N1 C22 C23 126.2(9) . . ?
N2 C22 C23 123.4(9) . . ?
C24 C23 C28 117.7(9) . . ?
C24 C23 C22 121.4(9) . . ?
C28 C23 C22 120.7(9) . . ?
C25 C24 C23 121.7(9) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 120.4(9) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 119.5(9) . . ?
C25 C26 N3 120.2(8) . . ?
C27 C26 N3 120.2(9) . . ?
C28 C27 C26 119.8(9) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 121.0(9) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C30 C29 N3 106.5(8) 2_675 . ?
C30 C29 H29 126.7 2_675 . ?
N3 C29 H29 126.8 . . ?
C29 C30 N4 108.5(8) 2_675 . ?
C29 C30 H30 125.7 2_675 . ?
N4 C30 H30 125.7 . . ?
N4 C31 N3 109.9(8) . 2_675 ?
N4 C31 C32 120.3(8) . . ?
N3 C31 C32 129.6(9) 2_675 . ?
N5 C32 C33 123.2(10) . . ?
N5 C32 C31 113.3(8) . . ?
C33 C32 C31 122.9(9) . . ?
C34 C33 C32 116.6(10) . . ?
C34 C33 H33 121.7 . . ?
C32 C33 H33 121.7 . . ?
C35 C34 C33 120.9(11) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 117.9(11) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
N5 C36 C35 124.7(11) . . ?
N5 C36 H36 117.6 . . ?
C35 C36 H36 117.6 . . ?
O10 Gd1 O12 71.1(3) . . ?
O10 Gd1 O11 72.9(3) . . ?
O12 Gd1 O11 73.2(2) . . ?
O10 Gd1 O15 138.3(2) . . ?
O12 Gd1 O15 141.7(3) . . ?
O11 Gd1 O15 91.3(2) . . ?
O10 Gd1 O9 70.2(2) . . ?
O12 Gd1 O9 133.8(3) . . ?
O11 Gd1 O9 72.1(2) . . ?
O15 Gd1 O9 68.2(2) . . ?
O10 Gd1 O14 133.2(2) . . ?
O12 Gd1 O14 85.5(3) . . ?
O11 Gd1 O14 138.5(2) . . ?
O15 Gd1 O14 83.8(2) . . ?
O9 Gd1 O14 140.3(2) . . ?
O10 Gd1 O13 132.0(3) . . ?
O12 Gd1 O13 68.8(3) . . ?
O11 Gd1 O13 71.3(3) . . ?
O15 Gd1 O13 73.2(3) . . ?
O9 Gd1 O13 125.0(2) . . ?
O14 Gd1 O13 67.8(2) . . ?
O10 Gd1 N9 92.3(3) . . ?
O12 Gd1 N9 136.2(3) . . ?
O11 Gd1 N9 141.5(2) . . ?
O15 Gd1 N9 76.3(2) . . ?
O9 Gd1 N9 69.5(2) . . ?
O14 Gd1 N9 77.1(2) . . ?
O13 Gd1 N9 135.2(3) . . ?
O10 Gd1 N10 70.3(3) . . ?
O12 Gd1 N10 74.1(3) . . ?
O11 Gd1 N10 136.8(2) . . ?
O15 Gd1 N10 131.5(2) . . ?
O9 Gd1 N10 114.3(3) . . ?
O14 Gd1 N10 64.4(3) . . ?
O13 Gd1 N10 120.5(3) . . ?
N9 Gd1 N10 62.1(3) . . ?
C50 O9 Gd1 135.7(7) . . ?
C48 O10 Gd1 134.6(7) . . ?
C45 O11 Gd1 133.6(7) . . ?
C43 O12 Gd1 133.0(7) . . ?
C38 O13 Gd1 127.2(8) . . ?
C40 O14 Gd1 130.7(7) . . ?
N6 O15 Gd1 135.1(6) . . ?
O15 N6 C58 125.8(8) . . ?
O15 N6 C53 120.1(8) . . ?
C58 N6 C53 113.4(8) . . ?
O16 N7 C58 124.7(8) . . ?
O16 N7 C55 122.8(8) . . ?
C58 N7 C55 111.9(8) . . ?
C65 N8 C67 106.4(8) . 2_566 ?
C65 N8 C62 123.5(8) . . ?
C67 N8 C62 129.8(8) 2_566 . ?
C67 N9 C66 106.2(8) . . ?
C67 N9 Gd1 118.8(6) . . ?
C66 N9 Gd1 131.2(6) . . ?
C72 N10 C68 117.7(9) . . ?
C72 N10 Gd1 122.5(7) . . ?
C68 N10 Gd1 119.0(6) . . ?
F19 C37 F20 122(2) . . ?
F19 C37 F21 99.2(16) . . ?
F20 C37 F21 95.5(16) . . ?
F19 C37 C38 114.3(13) . . ?
F20 C37 C38 113.6(14) . . ?
F21 C37 C38 107.5(18) . . ?
O13 C38 C39 129.4(11) . . ?
O13 C38 C37 114.0(11) . . ?
C39 C38 C37 116.5(10) . . ?
C40 C39 C38 120.0(10) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
O14 C40 C39 127.5(10) . . ?
O14 C40 C41 115.3(10) . . ?
C39 C40 C41 117.3(10) . . ?
F23 C41 F22 107.7(12) . . ?
F23 C41 F24 105.9(12) . . ?
F22 C41 F24 106.1(11) . . ?
F23 C41 C40 110.5(10) . . ?
F22 C41 C40 113.4(10) . . ?
F24 C41 C40 112.8(11) . . ?
F27 C42 F25 106.3(17) . . ?
F27 C42 F26 111(2) . . ?
F25 C42 F26 98(2) . . ?
F27 C42 C43 116.6(18) . . ?
F25 C42 C43 112(2) . . ?
F26 C42 C43 111.7(14) . . ?
O12 C43 C44 129.1(11) . . ?
O12 C43 C42 115.4(12) . . ?
C44 C43 C42 115.4(13) . . ?
C45 C44 C43 121.9(10) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.1 . . ?
O11 C45 C44 128.7(10) . . ?
O11 C45 C46 115.6(10) . . ?
C44 C45 C46 115.7(10) . . ?
F30 C46 F29 105.9(13) . . ?
F30 C46 F28 102.0(15) . . ?
F29 C46 F28 107.4(15) . . ?
F30 C46 C45 111.4(12) . . ?
F29 C46 C45 117.2(12) . . ?
F28 C46 C45 111.7(10) . . ?
F33 C47 F31 107.8(11) . . ?
F33 C47 F32 104.8(14) . . ?
F31 C47 F32 107.1(12) . . ?
F33 C47 C48 109.3(10) . . ?
F31 C47 C48 116.4(13) . . ?
F32 C47 C48 110.8(9) . . ?
O10 C48 C49 127.8(10) . . ?
O10 C48 C47 114.5(11) . . ?
C49 C48 C47 117.7(11) . . ?
C48 C49 C50 120.3(10) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
O9 C50 C49 127.6(10) . . ?
O9 C50 C51 114.2(9) . . ?
C49 C50 C51 118.2(9) . . ?
F34 C51 F36 107.2(10) . . ?
F34 C51 F35 107.3(10) . . ?
F36 C51 F35 107.4(11) . . ?
F34 C51 C50 114.5(10) . . ?
F36 C51 C50 110.1(10) . . ?
F35 C51 C50 110.1(9) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C53 C52 109.5(9) . . ?
N6 C53 C54 105.2(9) . . ?
C52 C53 C54 110.3(11) . . ?
N6 C53 C55 99.7(8) . . ?
C52 C53 C55 115.6(10) . . ?
C54 C53 C55 115.2(10) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N7 C55 C56 106.1(10) . . ?
N7 C55 C57 109.9(9) . . ?
C56 C55 C57 109.2(11) . . ?
N7 C55 C53 101.5(8) . . ?
C56 C55 C53 114.9(10) . . ?
C57 C55 C53 114.6(11) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.4 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N6 C58 N7 108.1(8) . . ?
N6 C58 C59 127.3(9) . . ?
N7 C58 C59 124.6(9) . . ?
C60 C59 C64 121.0(8) . . ?
C60 C59 C58 118.3(8) . . ?
C64 C59 C58 120.7(8) . . ?
C61 C60 C59 120.0(9) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 119.6(9) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C61 C62 C63 121.2(9) . . ?
C61 C62 N8 119.4(8) . . ?
C63 C62 N8 119.3(8) . . ?
C64 C63 C62 118.8(9) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C63 C64 C59 119.4(9) . . ?
C63 C64 H64 120.3 . . ?
C59 C64 H64 120.3 . . ?
C66 C65 N8 107.2(9) 2_566 . ?
C66 C65 H65 126.4 2_566 . ?
N8 C65 H65 126.4 . . ?
C65 C66 N9 109.5(9) 2_566 . ?
C65 C66 H66 125.2 2_566 . ?
N9 C66 H66 125.3 . . ?
N9 C67 N8 110.6(8) . 2_566 ?
N9 C67 C68 121.0(9) . . ?
N8 C67 C68 128.1(8) 2_566 . ?
N10 C68 C69 122.7(10) . . ?
N10 C68 C67 112.0(8) . . ?
C69 C68 C67 125.1(9) . . ?
C68 C69 C70 118.8(10) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
C69 C70 C71 119.8(11) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 117.5(11) . . ?
C72 C71 H71 121.3 . . ?
C70 C71 H71 121.3 . . ?
N10 C72 C71 123.5(11) . . ?
N10 C72 H72 118.3 . . ?
C71 C72 H72 118.3 . . ?
Cl3 C73 Cl1 111.1(16) . . ?
Cl3 C73 Cl2 110.6(15) . . ?
Cl1 C73 Cl2 110.5(16) . . ?
Cl3 C73 H73 108.2 . . ?
Cl1 C73 H73 108.2 . . ?
Cl2 C73 H73 108.2 . . ?
F16 F16A F17 139(3) . . ?
F16 F16A C15 78(2) . . ?
F17 F16A C15 62.1(18) . . ?
F17 F17A C15 59.4(17) . . ?

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
Gd2 O7 N1 C22 95.2(11) . . . . ?
Gd2 O7 N1 C17 -96.9(11) . . . . ?
Gd2 O4 C2 C3 -2.4(19) . . . . ?
Gd2 O4 C2 C1 176.7(8) . . . . ?
F10 C1 C2 O4 -169.3(11) . . . . ?
F12 C1 C2 O4 -42.3(17) . . . . ?
F11 C1 C2 O4 71.3(15) . . . . ?
F10 C1 C2 C3 9.9(18) . . . . ?
F12 C1 C2 C3 136.8(14) . . . . ?
F11 C1 C2 C3 -109.5(13) . . . . ?
O4 C2 C3 C4 -3(2) . . . . ?
C1 C2 C3 C4 178.4(11) . . . . ?
Gd2 O3 C4 C3 3.1(18) . . . . ?
Gd2 O3 C4 C5 -172.1(11) . . . . ?
C2 C3 C4 O3 2(2) . . . . ?
C2 C3 C4 C5 177.3(14) . . . . ?
F7 F9 C5 F8 -97(2) . . . . ?
F7 F9 C5 C4 99(2) . . . . ?
F9 F7 C5 F8 123.1(19) . . . . ?
F9 F7 C5 C4 -114.5(16) . . . . ?
O3 C4 C5 F8 1(3) . . . . ?
C3 C4 C5 F8 -175.1(17) . . . . ?
O3 C4 C5 F9 166.6(18) . . . . ?
C3 C4 C5 F9 -9(3) . . . . ?
O3 C4 C5 F7 -113.2(14) . . . . ?
C3 C4 C5 F7 71.1(19) . . . . ?
Gd2 O1 C7 C8 27.0(19) . . . . ?
Gd2 O1 C7 C6 -156.1(8) . . . . ?
F6 C6 C7 O1 -97.6(17) . . . . ?
F5 C6 C7 O1 25.4(19) . . . . ?
F4 C6 C7 O1 141.1(14) . . . . ?
F6 C6 C7 C8 79.6(19) . . . . ?
F5 C6 C7 C8 -157.4(16) . . . . ?
F4 C6 C7 C8 -41.6(18) . . . . ?
O1 C7 C8 C9 1(2) . . . . ?
C6 C7 C8 C9 -176.2(11) . . . . ?
Gd2 O2 C9 C8 -19.5(19) . . . . ?
Gd2 O2 C9 C10 164.6(8) . . . . ?
C7 C8 C9 O2 -4(2) . . . . ?
C7 C8 C9 C10 171.6(12) . . . . ?
O2 C9 C10 F3 86.3(16) . . . . ?
C8 C9 C10 F3 -90.1(16) . . . . ?
O2 C9 C10 F2 -27.1(18) . . . . ?
C8 C9 C10 F2 156.5(13) . . . . ?
O2 C9 C10 F1 -148.7(13) . . . . ?
C8 C9 C10 F1 34.9(18) . . . . ?
Gd2 O5 C12 C13 29.2(17) . . . . ?
Gd2 O5 C12 C11 -150.5(9) . . . . ?
F13 C11 C12 O5 45(2) . . . . ?
F15 C11 C12 O5 170.8(12) . . . . ?
F14 C11 C12 O5 -77.1(16) . . . . ?
F13 C11 C12 C13 -135.1(17) . . . . ?
F15 C11 C12 C13 -9.0(19) . . . . ?
F14 C11 C12 C13 103.1(15) . . . . ?
O5 C12 C13 C14 0.3(19) . . . . ?
C11 C12 C13 C14 -180.0(11) . . . . ?
Gd2 O6 C14 C13 -26.7(17) . . . . ?
Gd2 O6 C14 C15 151.7(8) . . . . ?
C12 C13 C14 O6 -2.9(19) . . . . ?
C12 C13 C14 C15 178.8(11) . . . . ?
F17A F17 C15 F18 -60(3) . . . . ?
F16A F17 C15 F18 105(2) . . . . ?
F17A F17 C15 F16A -165(3) . . . . ?
F16A F17 C15 F17A 165(3) . . . . ?
F17A F17 C15 F16 -157.7(19) . . . . ?
F16A F17 C15 F16 7.1(18) . . . . ?
F17A F17 C15 C14 89(2) . . . . ?
F16A F17 C15 C14 -106.1(19) . . . . ?
F16A F16 C15 F17 -9(2) . . . . ?
F16A F16 C15 F18 -134(2) . . . . ?
F16A F16 C15 F17A -30(3) . . . . ?
F16A F16 C15 C14 110(2) . . . . ?
O6 C14 C15 F17 -120.1(19) . . . . ?
C13 C14 C15 F17 58(2) . . . . ?
O6 C14 C15 F18 32.8(18) . . . . ?
C13 C14 C15 F18 -148.7(13) . . . . ?
O6 C14 C15 F16A 179.2(16) . . . . ?
C13 C14 C15 F16A -2(2) . . . . ?
O6 C14 C15 F17A -73.8(16) . . . . ?
C13 C14 C15 F17A 104.7(16) . . . . ?
O6 C14 C15 F16 135.1(13) . . . . ?
C13 C14 C15 F16 -46.5(16) . . . . ?
O7 N1 C17 C18 -66.7(12) . . . . ?
C22 N1 C17 C18 102.8(10) . . . . ?
O7 N1 C17 C16 49.8(13) . . . . ?
C22 N1 C17 C16 -140.7(10) . . . . ?
O7 N1 C17 C20 172.8(8) . . . . ?
C22 N1 C17 C20 -17.6(11) . . . . ?
O8 N2 C20 C21 45.4(16) . . . . ?
C22 N2 C20 C21 -139.6(12) . . . . ?
O8 N2 C20 C19 -75.0(14) . . . . ?
C22 N2 C20 C19 100.1(12) . . . . ?
O8 N2 C20 C17 167.3(11) . . . . ?
C22 N2 C20 C17 -17.6(12) . . . . ?
C18 C17 C20 N2 -93.6(11) . . . . ?
N1 C17 C20 N2 19.4(10) . . . . ?
C16 C17 C20 N2 138.1(10) . . . . ?
C18 C17 C20 C21 24.0(15) . . . . ?
N1 C17 C20 C21 137.0(11) . . . . ?
C16 C17 C20 C21 -104.3(13) . . . . ?
C18 C17 C20 C19 154.4(11) . . . . ?
N1 C17 C20 C19 -92.6(11) . . . . ?
C16 C17 C20 C19 26.1(14) . . . . ?
O7 N1 C22 N2 176.2(9) . . . . ?
C17 N1 C22 N2 7.4(12) . . . . ?
O7 N1 C22 C23 4.3(16) . . . . ?
C17 N1 C22 C23 -164.5(9) . . . . ?
O8 N2 C22 N1 -177.9(11) . . . . ?
C20 N2 C22 N1 7.3(13) . . . . ?
O8 N2 C22 C23 -5.7(18) . . . . ?
C20 N2 C22 C23 179.5(9) . . . . ?
N1 C22 C23 C24 42.5(15) . . . . ?
N2 C22 C23 C24 -128.3(12) . . . . ?
N1 C22 C23 C28 -143.3(11) . . . . ?
N2 C22 C23 C28 45.8(15) . . . . ?
C28 C23 C24 C25 -1.8(16) . . . . ?
C22 C23 C24 C25 172.6(10) . . . . ?
C23 C24 C25 C26 0.7(17) . . . . ?
C24 C25 C26 C27 1.0(16) . . . . ?
C24 C25 C26 N3 178.7(9) . . . . ?
C31 N3 C26 C25 60.4(14) 2_675 . . . ?
C29 N3 C26 C25 -109.2(11) . . . . ?
C31 N3 C26 C27 -122.0(11) 2_675 . . . ?
C29 N3 C26 C27 68.5(13) . . . . ?
C25 C26 C27 C28 -1.5(16) . . . . ?
N3 C26 C27 C28 -179.2(10) . . . . ?
C26 C27 C28 C23 0.4(17) . . . . ?
C24 C23 C28 C27 1.2(16) . . . . ?
C22 C23 C28 C27 -173.2(10) . . . . ?
C31 N3 C29 C30 -1.6(11) 2_675 . . 2_675 ?
C26 N3 C29 C30 169.8(9) . . . 2_675 ?
C31 N4 C30 C29 -0.6(11) . . . 2_675 ?
Gd2 N4 C30 C29 154.4(7) . . . 2_675 ?
C30 N4 C31 N3 1.6(11) . . . 2_675 ?
Gd2 N4 C31 N3 -156.4(6) . . . 2_675 ?
C30 N4 C31 C32 -172.8(8) . . . . ?
Gd2 N4 C31 C32 29.2(11) . . . . ?
C36 N5 C32 C33 2.2(15) . . . . ?
Gd2 N5 C32 C33 175.5(8) . . . . ?
C36 N5 C32 C31 173.1(9) . . . . ?
Gd2 N5 C32 C31 -13.5(11) . . . . ?
N4 C31 C32 N5 -9.3(13) . . . . ?
N3 C31 C32 N5 177.6(9) 2_675 . . . ?
N4 C31 C32 C33 161.7(10) . . . . ?
N3 C31 C32 C33 -11.4(16) 2_675 . . . ?
N5 C32 C33 C34 -2.9(17) . . . . ?
C31 C32 C33 C34 -173.0(10) . . . . ?
C32 C33 C34 C35 3.4(19) . . . . ?
C33 C34 C35 C36 -3(2) . . . . ?
C32 N5 C36 C35 -2.0(17) . . . . ?
Gd2 N5 C36 C35 -174.8(10) . . . . ?
C34 C35 C36 N5 3(2) . . . . ?
Gd1 O15 N6 C58 90.7(11) . . . . ?
Gd1 O15 N6 C53 -99.9(10) . . . . ?
Gd1 O13 C38 C39 34(2) . . . . ?
Gd1 O13 C38 C37 -148.3(13) . . . . ?
F19 C37 C38 O13 18(3) . . . . ?
F20 C37 C38 O13 165.1(18) . . . . ?
F21 C37 C38 O13 -90.6(16) . . . . ?
F19 C37 C38 C39 -163.3(18) . . . . ?
F20 C37 C38 C39 -17(3) . . . . ?
F21 C37 C38 C39 87.7(17) . . . . ?
O13 C38 C39 C40 -2(2) . . . . ?
C37 C38 C39 C40 -179.5(15) . . . . ?
Gd1 O14 C40 C39 -30.9(17) . . . . ?
Gd1 O14 C40 C41 149.4(8) . . . . ?
C38 C39 C40 O14 -1(2) . . . . ?
C38 C39 C40 C41 178.4(12) . . . . ?
O14 C40 C41 F23 -111.4(13) . . . . ?
C39 C40 C41 F23 69.0(16) . . . . ?
O14 C40 C41 F22 9.7(16) . . . . ?
C39 C40 C41 F22 -170.0(12) . . . . ?
O14 C40 C41 F24 130.3(11) . . . . ?
C39 C40 C41 F24 -49.4(16) . . . . ?
Gd1 O12 C43 C44 -7(2) . . . . ?
Gd1 O12 C43 C42 172.8(13) . . . . ?
F27 C42 C43 O12 -163.6(18) . . . . ?
F25 C42 C43 O12 74(2) . . . . ?
F26 C42 C43 O12 -35(3) . . . . ?
F27 C42 C43 C44 16(3) . . . . ?
F25 C42 C43 C44 -106(2) . . . . ?
F26 C42 C43 C44 144.6(19) . . . . ?
O12 C43 C44 C45 0(2) . . . . ?
C42 C43 C44 C45 -179.5(16) . . . . ?
Gd1 O11 C45 C44 1.8(19) . . . . ?
Gd1 O11 C45 C46 180.0(8) . . . . ?
C43 C44 C45 O11 2(2) . . . . ?
C43 C44 C45 C46 -175.7(13) . . . . ?
O11 C45 C46 F30 -80.5(15) . . . . ?
C44 C45 C46 F30 98.0(16) . . . . ?
O11 C45 C46 F29 157.4(14) . . . . ?
C44 C45 C46 F29 -24(2) . . . . ?
O11 C45 C46 F28 32.9(18) . . . . ?
C44 C45 C46 F28 -148.7(14) . . . . ?
Gd1 O10 C48 C49 23.9(17) . . . . ?
Gd1 O10 C48 C47 -157.9(7) . . . . ?
F33 C47 C48 O10 68.3(14) . . . . ?
F31 C47 C48 O10 -169.3(11) . . . . ?
F32 C47 C48 O10 -46.7(15) . . . . ?
F33 C47 C48 C49 -113.3(14) . . . . ?
F31 C47 C48 C49 9.2(16) . . . . ?
F32 C47 C48 C49 131.7(13) . . . . ?
O10 C48 C49 C50 -3.6(18) . . . . ?
C47 C48 C49 C50 178.2(10) . . . . ?
Gd1 O9 C50 C49 -3.0(16) . . . . ?
Gd1 O9 C50 C51 179.0(7) . . . . ?
C48 C49 C50 O9 -6.7(17) . . . . ?
C48 C49 C50 C51 171.2(10) . . . . ?
O9 C50 C51 F34 167.8(10) . . . . ?
C49 C50 C51 F34 -10.4(15) . . . . ?
O9 C50 C51 F36 -71.4(12) . . . . ?
C49 C50 C51 F36 110.4(12) . . . . ?
O9 C50 C51 F35 46.8(13) . . . . ?
C49 C50 C51 F35 -131.3(11) . . . . ?
O15 N6 C53 C52 46.9(14) . . . . ?
C58 N6 C53 C52 -142.5(10) . . . . ?
O15 N6 C53 C54 -71.7(11) . . . . ?
C58 N6 C53 C54 98.9(10) . . . . ?
O15 N6 C53 C55 168.6(8) . . . . ?
C58 N6 C53 C55 -20.7(11) . . . . ?
O16 N7 C55 C56 -70.5(13) . . . . ?
C58 N7 C55 C56 101.6(11) . . . . ?
O16 N7 C55 C57 47.5(15) . . . . ?
C58 N7 C55 C57 -140.4(11) . . . . ?
O16 N7 C55 C53 169.2(10) . . . . ?
C58 N7 C55 C53 -18.8(11) . . . . ?
N6 C53 C55 N7 21.5(10) . . . . ?
C52 C53 C55 N7 138.8(10) . . . . ?
C54 C53 C55 N7 -90.5(11) . . . . ?
N6 C53 C55 C56 -92.5(11) . . . . ?
C52 C53 C55 C56 24.8(15) . . . . ?
C54 C53 C55 C56 155.5(11) . . . . ?
N6 C53 C55 C57 139.8(10) . . . . ?
C52 C53 C55 C57 -102.9(12) . . . . ?
C54 C53 C55 C57 27.8(14) . . . . ?
O15 N6 C58 N7 179.9(9) . . . . ?
C53 N6 C58 N7 9.9(11) . . . . ?
O15 N6 C58 C59 3.9(16) . . . . ?
C53 N6 C58 C59 -166.2(9) . . . . ?
O16 N7 C58 N6 178.3(9) . . . . ?
C55 N7 C58 N6 6.4(12) . . . . ?
O16 N7 C58 C59 -5.5(16) . . . . ?
C55 N7 C58 C59 -177.4(9) . . . . ?
N6 C58 C59 C60 38.4(14) . . . . ?
N7 C58 C59 C60 -137.1(10) . . . . ?
N6 C58 C59 C64 -143.4(10) . . . . ?
N7 C58 C59 C64 41.1(14) . . . . ?
C64 C59 C60 C61 -2.4(15) . . . . ?
C58 C59 C60 C61 175.7(9) . . . . ?
C59 C60 C61 C62 0.4(15) . . . . ?
C60 C61 C62 C63 0.6(15) . . . . ?
C60 C61 C62 N8 178.8(9) . . . . ?
C65 N8 C62 C61 -114.4(11) . . . . ?
C67 N8 C62 C61 59.1(14) 2_566 . . . ?
C65 N8 C62 C63 63.9(13) . . . . ?
C67 N8 C62 C63 -122.6(11) 2_566 . . . ?
C61 C62 C63 C64 0.4(16) . . . . ?
N8 C62 C63 C64 -177.9(9) . . . . ?
C62 C63 C64 C59 -2.3(15) . . . . ?
C60 C59 C64 C63 3.4(15) . . . . ?
C58 C59 C64 C63 -174.7(9) . . . . ?
C67 N8 C65 C66 -2.2(11) 2_566 . . 2_566 ?
C62 N8 C65 C66 172.6(9) . . . 2_566 ?
C67 N9 C66 C65 -1.0(11) . . . 2_566 ?
Gd1 N9 C66 C65 156.3(7) . . . 2_566 ?
C66 N9 C67 N8 2.4(11) . . . 2_566 ?
Gd1 N9 C67 N8 -158.2(6) . . . 2_566 ?
C66 N9 C67 C68 -171.4(8) . . . . ?
Gd1 N9 C67 C68 28.0(11) . . . . ?
C72 N10 C68 C69 1.1(16) . . . . ?
Gd1 N10 C68 C69 171.7(8) . . . . ?
C72 N10 C68 C67 176.7(10) . . . . ?
Gd1 N10 C68 C67 -12.7(10) . . . . ?
N9 C67 C68 N10 -9.2(13) . . . . ?
N8 C67 C68 N10 178.1(9) 2_566 . . . ?
N9 C67 C68 C69 166.2(10) . . . . ?
N8 C67 C68 C69 -6.5(17) 2_566 . . . ?
N10 C68 C69 C70 -0.8(18) . . . . ?
C67 C68 C69 C70 -175.8(11) . . . . ?
C68 C69 C70 C71 -1(2) . . . . ?
C69 C70 C71 C72 2(2) . . . . ?
C68 N10 C72 C71 0.2(19) . . . . ?
Gd1 N10 C72 C71 -170.1(10) . . . . ?
C70 C71 C72 N10 -2(2) . . . . ?
C15 F16 F16A F17 15(4) . . . . ?
F17A F17 F16A F16 7(7) . . . . ?
C15 F17 F16A F16 -16(4) . . . . ?
F17A F17 F16A C15 23(4) . . . . ?
F17 C15 F16A F16 169(3) . . . . ?
F18 C15 F16A F16 56(2) . . . . ?
F17A C15 F16A F16 158.8(19) . . . . ?
C14 C15 F16A F16 -88(2) . . . . ?
F18 C15 F16A F17 -113(2) . . . . ?
F17A C15 F16A F17 -10.5(19) . . . . ?
F16 C15 F16A F17 -169(3) . . . . ?
C14 C15 F16A F17 103(2) . . . . ?
F16A F17 F17A C15 -21(4) . . . . ?
F18 C15 F17A F17 134(2) . . . . ?
F16A C15 F17A F17 12(2) . . . . ?
F16 C15 F17A F17 32(3) . . . . ?
C14 C15 F17A F17 -109(2) . . . . ?

_refine_diff_density_max         2.651
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.182



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2193832'
loop_
_audit_author_name
_audit_author_address
'Sun Juan'
;Hubei Normal University
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H51 Cl3 F36 N10 O16 Tb2'
_chemical_formula_weight         2432.45

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'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 '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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.656(2)
_cell_length_b                   20.604(4)
_cell_length_c                   21.217(4)
_cell_angle_alpha                78.76(3)
_cell_angle_beta                 82.87(3)
_cell_angle_gamma                79.65(3)
_cell_volume                     4475.6(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    350
_cell_measurement_theta_min      1.2855
_cell_measurement_theta_max      27.8784

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             2384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.800
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8492
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113.1500
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43653
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.286
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             15782
_reflns_number_gt                11859
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_structure_solution    SHELXL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15782
_refine_ls_number_parameters     1269
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      2.414
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.003

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
Tb2 Tb 0.56747(3) 0.72630(2) 0.09244(2) 0.02717(12) Uani 1 1 d . . . . .
O5 O 0.3403(5) 0.7174(3) 0.1372(3) 0.0364(13) Uani 1 1 d . . . . .
O4 O 0.5551(5) 0.6850(2) 0.2050(2) 0.0314(12) Uani 1 1 d . . . . .
N5 N 0.7148(6) 0.7938(3) 0.1390(3) 0.0317(15) Uani 1 1 d . . . . .
N4 N 0.6765(6) 0.8100(3) 0.0151(3) 0.0294(14) Uani 1 1 d . . . . .
O3 O 0.5276(5) 0.6144(3) 0.1045(3) 0.0353(13) Uani 1 1 d . . . . .
F10 F 0.5551(6) 0.5615(3) 0.3433(2) 0.0550(14) Uani 1 1 d . . . . .
O1 O 0.7638(5) 0.6575(3) 0.1216(3) 0.0366(13) Uani 1 1 d . . . . .
O7 O 0.4311(5) 0.7643(3) 0.0062(2) 0.0322(12) Uani 1 1 d . . . . .
O6 O 0.4600(5) 0.8290(3) 0.1240(3) 0.0340(13) Uani 1 1 d . . . . .
C32 C 0.7453(7) 0.8518(4) 0.1026(4) 0.0296(17) Uani 1 1 d . . . . .
N3 N 0.7224(6) 0.9134(3) -0.0136(3) 0.0284(14) Uani 1 1 d . . . . .
N1 N 0.3126(7) 0.7687(3) -0.0053(3) 0.0335(15) Uani 1 1 d . . . . .
C31 C 0.7097(7) 0.8608(3) 0.0359(4) 0.0295(17) Uani 1 1 d . . . . .
C25 C 0.6412(8) 1.0185(4) 0.0246(4) 0.0331(18) Uani 1 1 d . . . . .
H25 H 0.5714 0.9998 0.0465 0.040 Uiso 1 1 calc R U . . .
O2 O 0.6708(5) 0.6760(3) 0.0017(3) 0.0352(13) Uani 1 1 d . . . . .
C24 C 0.6508(7) 1.0840(4) 0.0264(4) 0.0318(17) Uani 1 1 d . . . . .
H24 H 0.5861 1.1103 0.0481 0.038 Uiso 1 1 calc R U . . .
O8 O 0.0097(6) 0.8514(3) -0.0268(4) 0.0528(17) Uani 1 1 d . . . . .
C26 C 0.7366(7) 0.9805(4) -0.0101(4) 0.0279(16) Uani 1 1 d . . . . .
C7 C 0.8241(8) 0.6045(4) 0.1057(5) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.5195(8) 0.5676(4) 0.1515(4) 0.039(2) Uani 1 1 d . . . . .
C20 C 0.1217(8) 0.7384(4) -0.0279(5) 0.040(2) Uani 1 1 d . . . . .
C33 C 0.8105(8) 0.8938(4) 0.1246(4) 0.040(2) Uani 1 1 d . . . . .
H33 H 0.8296 0.9331 0.0982 0.048 Uiso 1 1 calc R U . . .
C30 C 0.6704(7) 0.8308(4) -0.0503(4) 0.0308(17) Uani 1 1 d . . . . .
H30 H 0.6498 0.8052 -0.0780 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7594(7) 1.1108(4) -0.0049(4) 0.0275(16) Uani 1 1 d . . . . .
N2 N 0.1142(6) 0.8103(3) -0.0214(4) 0.0386(17) Uani 1 1 d . . . . .
F8 F 0.5082(9) 0.4996(3) 0.0754(3) 0.099(3) Uani 1 1 d . . . . .
C29 C 0.6988(7) 0.8942(4) -0.0689(4) 0.0321(17) Uani 1 1 d . . . . .
H29 H 0.7015 0.9193 -0.1104 0.038 Uiso 1 1 calc R U . . .
C27 C 0.8419(8) 1.0072(4) -0.0423(4) 0.0363(19) Uani 1 1 d . . . . .
H27 H 0.9041 0.9818 -0.0661 0.044 Uiso 1 1 calc R U . . .
F18 F 0.4105(8) 0.9542(3) 0.1452(3) 0.084(2) Uani 1 1 d . . . . .
C35 C 0.8212(8) 0.8173(5) 0.2244(4) 0.043(2) Uani 1 1 d . . . . .
H35 H 0.8465 0.8042 0.2660 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2676(8) 0.7161(4) -0.0343(4) 0.0329(18) Uani 1 1 d . . . . .
C14 C 0.3752(9) 0.8417(4) 0.1689(4) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.3154(9) 0.6466(4) 0.0038(5) 0.049(2) Uani 1 1 d . . . . .
H16A H 0.4071 0.6370 -0.0032 0.074 Uiso 1 1 calc R U . . .
H16B H 0.2786 0.6134 -0.0106 0.074 Uiso 1 1 calc R U . . .
H16C H 0.2904 0.6459 0.0489 0.074 Uiso 1 1 calc R U . . .
F16 F 0.2774(11) 0.9330(5) 0.2195(6) 0.157(4) Uani 1 1 d . U . . .
F14 F 0.0714(7) 0.7138(5) 0.1829(4) 0.108(3) Uani 1 1 d . . . . .
F2 F 0.6650(7) 0.6215(4) -0.0997(4) 0.087(2) Uani 1 1 d . . . . .
C34 C 0.8468(9) 0.8764(5) 0.1867(4) 0.044(2) Uani 1 1 d . . . . .
H34 H 0.8886 0.9046 0.2030 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8536(7) 1.0728(4) -0.0386(4) 0.0346(19) Uani 1 1 d . . . . .
H28 H 0.9254 1.0907 -0.0589 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7474(9) 0.6221(4) -0.0007(5) 0.045(2) Uani 1 1 d . . . . .
C13 C 0.2837(9) 0.8034(4) 0.2005(4) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.2284 0.8177 0.2343 0.054 Uiso 1 1 calc R U . . .
F1 F 0.7882(9) 0.5329(3) -0.0603(4) 0.101(3) Uani 1 1 d . . . . .
C12 C 0.2750(8) 0.7442(5) 0.1815(4) 0.039(2) Uani 1 1 d . . . . .
C36 C 0.7558(9) 0.7776(4) 0.1981(4) 0.043(2) Uani 1 1 d . . . . .
H36 H 0.7396 0.7371 0.2232 0.051 Uiso 1 1 calc R U . . .
C2 C 0.5442(8) 0.6277(4) 0.2368(4) 0.038(2) Uani 1 1 d . . . . .
C18 C 0.3341(10) 0.7218(5) -0.1032(5) 0.054(3) Uani 1 1 d . . . . .
H18A H 0.3120 0.7666 -0.1262 0.081 Uiso 1 1 calc R U . . .
H18B H 0.3066 0.6909 -0.1251 0.081 Uiso 1 1 calc R U . . .
H18C H 0.4252 0.7114 -0.1016 0.081 Uiso 1 1 calc R U . . .
F3 F 0.8616(8) 0.6232(5) -0.1018(4) 0.109(3) Uani 1 1 d . . . . .
C8 C 0.8207(9) 0.5830(4) 0.0480(5) 0.049(2) Uani 1 1 d . . . . .
H8 H 0.8679 0.5419 0.0415 0.058 Uiso 1 1 calc R U . . .
F6 F 1.0271(7) 0.5701(5) 0.1425(5) 0.128(4) Uani 1 1 d . . . . .
C22 C 0.2230(7) 0.8225(4) -0.0045(4) 0.0305(17) Uani 1 1 d . . . . .
C5 C 0.5007(12) 0.5025(5) 0.1347(5) 0.059(3) Uani 1 1 d . . . . .
C11 C 0.1695(10) 0.7037(5) 0.2189(5) 0.053(3) Uani 1 1 d . . . . .
C10 C 0.7642(10) 0.5994(5) -0.0660(6) 0.056(3) Uani 1 1 d . . . . .
F4 F 0.9124(10) 0.4975(4) 0.1589(5) 0.126(4) Uani 1 1 d . . . . .
F17 F 0.4599(14) 0.9005(4) 0.2311(5) 0.158(2) Uani 1 1 d . U . . .
C15 C 0.3782(10) 0.9089(5) 0.1900(4) 0.050(2) Uani 1 1 d . U . . .
C3 C 0.5271(8) 0.5703(4) 0.2166(4) 0.0380(19) Uani 1 1 d . . . . .
H3 H 0.5203 0.5319 0.2474 0.046 Uiso 1 1 calc R U . . .
C21 C 0.0540(11) 0.7351(6) -0.0863(6) 0.072(4) Uani 1 1 d . . . . .
H21A H -0.0363 0.7496 -0.0781 0.109 Uiso 1 1 calc R U . . .
H21B H 0.0688 0.6898 -0.0940 0.109 Uiso 1 1 calc R U . . .
H21C H 0.0871 0.7638 -0.1236 0.109 Uiso 1 1 calc R U . . .
F7 F 0.3976(13) 0.4852(6) 0.1611(6) 0.176(3) Uani 1 1 d . U . . .
F5 F 0.8752(10) 0.5695(5) 0.2130(4) 0.144(4) Uani 1 1 d . . . . .
C6 C 0.9119(9) 0.5611(5) 0.1543(5) 0.048(2) Uani 1 1 d . . . . .
Tb1 Tb 0.13373(3) 0.25173(2) 0.43598(2) 0.02502(12) Uani 1 1 d . . . . .
O13 O 0.3607(5) 0.2583(3) 0.3921(3) 0.0373(13) Uani 1 1 d . . . . .
O16 O 0.6185(5) 0.3469(3) 0.5288(3) 0.0410(14) Uani 1 1 d . . . . .
N9 N -0.0312(6) 0.3162(3) 0.5048(3) 0.0256(13) Uani 1 1 d . . . . .
N10 N -0.0594(6) 0.3309(3) 0.3787(3) 0.0312(15) Uani 1 1 d . . . . .
O10 O -0.0142(5) 0.1867(3) 0.4158(3) 0.0318(12) Uani 1 1 d . . . . .
N7 N 0.5404(6) 0.3051(3) 0.5329(3) 0.0305(14) Uani 1 1 d . . . . .
C67 C -0.1011(7) 0.3715(3) 0.4762(3) 0.0232(15) Uani 1 1 d . . . . .
N8 N -0.1513(5) 0.4119(3) 0.5204(3) 0.0252(13) Uani 1 1 d . . . . .
O11 O 0.2482(5) 0.1417(2) 0.4333(2) 0.0299(12) Uani 1 1 d . . . . .
O15 O 0.2470(5) 0.2626(3) 0.5232(2) 0.0302(12) Uani 1 1 d . . . . .
N6 N 0.3640(6) 0.2656(3) 0.5295(3) 0.0270(14) Uani 1 1 d . . . . .
O9 O 0.0691(5) 0.1805(2) 0.5350(2) 0.0317(12) Uani 1 1 d . . . . .
C68 C -0.1291(7) 0.3792(4) 0.4092(4) 0.0289(17) Uani 1 1 d . . . . .
C62 C -0.2201(7) 0.4799(3) 0.5100(3) 0.0236(15) Uani 1 1 d . . . . .
F34 F -0.0820(6) 0.0608(3) 0.6385(3) 0.0654(17) Uani 1 1 d . . . . .
C60 C -0.2224(7) 0.5946(3) 0.4624(3) 0.0248(15) Uani 1 1 d . . . . .
H60 H -0.1823 0.6283 0.4365 0.030 Uiso 1 1 calc R U . . .
O14 O 0.1655(5) 0.3658(3) 0.3965(3) 0.0326(12) Uani 1 1 d . . . . .
C59 C -0.3456(7) 0.6102(4) 0.4923(4) 0.0260(16) Uani 1 1 d . . . . .
F35 F -0.0387(6) 0.1521(3) 0.6556(3) 0.0642(17) Uani 1 1 d . . . . .
O12 O 0.1674(5) 0.2398(3) 0.3259(2) 0.0372(13) Uani 1 1 d . . . . .
C48 C -0.0499(7) 0.1329(4) 0.4431(4) 0.0329(18) Uani 1 1 d . . . . .
C64 C -0.4050(7) 0.5601(4) 0.5312(4) 0.0319(17) Uani 1 1 d . . . . .
H64 H -0.4876 0.5703 0.5507 0.038 Uiso 1 1 calc R U . . .
F22 F 0.0861(6) 0.4918(3) 0.3548(3) 0.0713(19) Uani 1 1 d . . . . .
C63 C -0.3407(7) 0.4941(4) 0.5411(3) 0.0262(16) Uani 1 1 d . . . . .
H63 H -0.3784 0.4604 0.5682 0.031 Uiso 1 1 calc R U . . .
F36 F 0.1120(6) 0.0724(3) 0.6405(3) 0.0624(16) Uani 1 1 d . . . . .
C53 C 0.4533(8) 0.2047(4) 0.5589(4) 0.0353(19) Uani 1 1 d . . . . .
C66 C -0.0397(7) 0.3194(4) 0.5683(4) 0.0303(17) Uani 1 1 d . . . . .
H66 H -0.0011 0.2865 0.5997 0.036 Uiso 1 1 calc R U . . .
C50 C 0.0111(8) 0.1320(4) 0.5490(4) 0.0331(18) Uani 1 1 d . . . . .
C58 C 0.4156(7) 0.3219(3) 0.5214(3) 0.0224(15) Uani 1 1 d . . . . .
C65 C -0.1133(7) 0.3783(4) 0.5795(4) 0.0286(16) Uani 1 1 d . . . . .
H65 H -0.1336 0.3928 0.6189 0.034 Uiso 1 1 calc R U . . .
C55 C 0.5832(8) 0.2303(4) 0.5446(5) 0.039(2) Uani 1 1 d . . . . .
F32 F -0.1958(7) 0.1420(3) 0.3654(4) 0.094(3) Uani 1 1 d . . . . .
F31 F -0.1651(8) 0.0483(4) 0.4285(4) 0.091(2) Uani 1 1 d . . . . .
C40 C 0.2308(8) 0.3913(4) 0.3488(4) 0.0328(18) Uani 1 1 d . . . . .
C69 C -0.2221(8) 0.4273(4) 0.3794(4) 0.0355(19) Uani 1 1 d . . . . .
H69 H -0.2723 0.4588 0.4018 0.043 Uiso 1 1 calc R U . . .
C49 C -0.0445(8) 0.1025(4) 0.5074(4) 0.0336(18) Uani 1 1 d . . . . .
H49 H -0.0775 0.0629 0.5228 0.040 Uiso 1 1 calc R U . . .
C47 C -0.1094(9) 0.0998(5) 0.3983(5) 0.046(2) Uani 1 1 d . . . . .
F19 F 0.5532(7) 0.2043(4) 0.3207(4) 0.092(2) Uani 1 1 d . . . . .
C61 C -0.1608(7) 0.5297(4) 0.4714(4) 0.0295(17) Uani 1 1 d . . . . .
H61 H -0.0789 0.5191 0.4514 0.035 Uiso 1 1 calc R U . . .
C45 C 0.2830(8) 0.1073(4) 0.3899(4) 0.0368(19) Uani 1 1 d . . . . .
F24 F 0.2678(6) 0.5031(3) 0.3071(4) 0.082(2) Uani 1 1 d . . . . .
F33 F -0.0215(6) 0.0765(4) 0.3561(4) 0.093(3) Uani 1 1 d . . . . .
C38 C 0.4003(8) 0.2965(4) 0.3423(4) 0.040(2) Uani 1 1 d . . . . .
C71 C -0.1700(9) 0.3784(4) 0.2851(4) 0.047(2) Uani 1 1 d . . . . .
H71 H -0.1821 0.3767 0.2429 0.056 Uiso 1 1 calc R U . . .
F23 F 0.1380(9) 0.4657(3) 0.2621(3) 0.100(3) Uani 1 1 d . . . . .
C54 C 0.4054(10) 0.1920(4) 0.6304(4) 0.048(2) Uani 1 1 d . . . . .
H54A H 0.4178 0.2284 0.6499 0.072 Uiso 1 1 calc R U . . .
H54B H 0.4524 0.1509 0.6514 0.072 Uiso 1 1 calc R U . . .
H54C H 0.3159 0.1887 0.6349 0.072 Uiso 1 1 calc R U . . .
C51 C 0.0004(9) 0.1035(4) 0.6209(4) 0.042(2) Uani 1 1 d . . . . .
C72 C -0.0811(9) 0.3309(4) 0.3183(4) 0.043(2) Uani 1 1 d . . . . .
H72 H -0.0343 0.2974 0.2974 0.052 Uiso 1 1 calc R U . . .
C52 C 0.4450(9) 0.1458(4) 0.5287(5) 0.050(2) Uani 1 1 d . . . . .
H52A H 0.3602 0.1347 0.5381 0.075 Uiso 1 1 calc R U . . .
H52B H 0.5058 0.1081 0.5457 0.075 Uiso 1 1 calc R U . . .
H52C H 0.4638 0.1569 0.4828 0.075 Uiso 1 1 calc R U . . .
C70 C -0.2391(10) 0.4276(5) 0.3152(5) 0.052(3) Uani 1 1 d . . . . .
H70 H -0.2970 0.4610 0.2933 0.062 Uiso 1 1 calc R U . . .
C43 C 0.2104(9) 0.1909(5) 0.2991(4) 0.045(2) Uani 1 1 d . . . . .
C41 C 0.1806(9) 0.4636(4) 0.3180(4) 0.043(2) Uani 1 1 d . . . . .
F30 F 0.4710(7) 0.0383(3) 0.4181(5) 0.111(3) Uani 1 1 d . . . . .
C39 C 0.3426(8) 0.3616(5) 0.3182(4) 0.044(2) Uani 1 1 d . . . . .
H39 H 0.3800 0.3854 0.2809 0.053 Uiso 1 1 calc R U . . .
C56 C 0.6552(10) 0.2150(5) 0.4812(6) 0.062(3) Uani 1 1 d . . . . .
H56A H 0.5991 0.2293 0.4473 0.093 Uiso 1 1 calc R U . . .
H56B H 0.6845 0.1676 0.4852 0.093 Uiso 1 1 calc R U . . .
H56C H 0.7274 0.2384 0.4711 0.093 Uiso 1 1 calc R U . . .
F20 F 0.5422(10) 0.2945(6) 0.2489(4) 0.171(6) Uani 1 1 d . . . . .
F29 F 0.3529(10) -0.0046(3) 0.3754(5) 0.133(4) Uani 1 1 d . . . . .
F21 F 0.6239(7) 0.2853(5) 0.3318(6) 0.143(4) Uani 1 1 d . . . . .
C46 C 0.3546(10) 0.0379(4) 0.4127(5) 0.050(2) Uani 1 1 d . . . . .
C37 C 0.5255(10) 0.2683(5) 0.3070(6) 0.066(3) Uani 1 1 d . . . . .
C57 C 0.6710(9) 0.2114(4) 0.5976(5) 0.052(3) Uani 1 1 d . . . . .
H57A H 0.7509 0.2269 0.5824 0.078 Uiso 1 1 calc R U . . .
H57B H 0.6861 0.1635 0.6105 0.078 Uiso 1 1 calc R U . . .
H57C H 0.6322 0.2316 0.6339 0.078 Uiso 1 1 calc R U . . .
F28 F 0.3114(10) 0.0119(4) 0.4681(5) 0.135(4) Uani 1 1 d . U . . .
C44 C 0.2692(9) 0.1263(5) 0.3242(4) 0.048(2) Uani 1 1 d . . . . .
H44 H 0.2995 0.0958 0.2967 0.058 Uiso 1 1 calc R U . . .
C42 C 0.1982(14) 0.2066(8) 0.2253(6) 0.085(4) Uani 1 1 d . . . . .
F26 F 0.0955(10) 0.2443(6) 0.2094(4) 0.166(6) Uani 1 1 d . . . . .
F25 F 0.2916(13) 0.2433(6) 0.1960(4) 0.156(5) Uani 1 1 d . . . . .
C1 C 0.5446(11) 0.6225(5) 0.3088(4) 0.051(2) Uani 1 1 d . . . . .
F27 F 0.2220(11) 0.1539(5) 0.1984(4) 0.140(4) Uani 1 1 d . . . . .
C19 C 0.0510(11) 0.7050(5) 0.0329(6) 0.063(3) Uani 1 1 d . . . . .
H19A H 0.0936 0.7068 0.0697 0.095 Uiso 1 1 calc R U . . .
H19B H 0.0502 0.6591 0.0303 0.095 Uiso 1 1 calc R U . . .
H19C H -0.0354 0.7281 0.0373 0.095 Uiso 1 1 calc R U . . .
F9 F 0.5743(14) 0.4525(5) 0.1631(6) 0.166(4) Uani 1 1 d . U . . .
F15 F 0.1177(8) 0.7252(4) 0.2719(3) 0.092(2) Uani 1 1 d . . . . .
F12 F 0.6367(11) 0.6507(4) 0.3233(3) 0.119(4) Uani 1 1 d . . . . .
F13 F 0.2081(8) 0.6418(4) 0.2290(6) 0.159(5) Uani 1 1 d . . . . .
F11 F 0.4375(9) 0.6564(4) 0.3332(3) 0.115(4) Uani 1 1 d . . . . .
Cl3 Cl 0.5463(4) 1.1115(3) 0.1916(2) 0.142(2) Uani 1 1 d . . . . .
Cl2 Cl 0.8201(4) 1.0797(3) 0.1772(3) 0.1366(19) Uani 1 1 d . . . . .
Cl1 Cl 0.6712(6) 1.0044(4) 0.2758(4) 0.212(4) Uani 1 1 d . . . . .
C73 C 0.6805(17) 1.0801(10) 0.2317(8) 0.123(6) Uani 1 1 d . . . . .
H73 H 0.6855 1.1103 0.2614 0.147 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb2 O4 2.369(5) . ?
Tb2 O3 2.379(5) . ?
Tb2 O1 2.384(6) . ?
Tb2 O6 2.395(5) . ?
Tb2 O7 2.401(5) . ?
Tb2 O2 2.415(5) . ?
Tb2 N4 2.482(6) . ?
Tb2 O5 2.513(6) . ?
Tb2 N5 2.661(6) . ?
O5 C12 1.256(10) . ?
O4 C2 1.258(10) . ?
N5 C36 1.340(11) . ?
N5 C32 1.359(10) . ?
N4 C31 1.330(9) . ?
N4 C30 1.376(10) . ?
O3 C4 1.250(10) . ?
F10 C1 1.318(10) . ?
O1 C7 1.248(10) . ?
O7 N1 1.300(8) . ?
O6 C14 1.260(10) . ?
C32 C33 1.381(11) . ?
C32 C31 1.478(11) . ?
N3 C31 1.367(9) . ?
N3 C29 1.374(10) . ?
N3 C26 1.434(9) . ?
N1 C22 1.328(10) . ?
N1 C17 1.517(10) . ?
C25 C24 1.381(11) . ?
C25 C26 1.393(11) . ?
C25 H25 0.9300 . ?
O2 C9 1.262(10) . ?
C24 C23 1.407(10) . ?
C24 H24 0.9300 . ?
O8 N2 1.276(9) . ?
C26 C27 1.383(11) . ?
C7 C8 1.386(13) . ?
C7 C6 1.522(13) . ?
C4 C3 1.407(12) . ?
C4 C5 1.505(13) . ?
C20 N2 1.503(10) . ?
C20 C19 1.518(13) . ?
C20 C21 1.526(13) . ?
C20 C17 1.538(12) . ?
C33 C34 1.380(12) . ?
C33 H33 0.9300 . ?
C30 C29 1.367(11) . ?
C30 H30 0.9300 . ?
C23 C28 1.375(11) . ?
C23 C22 1.475(10) 2_675 ?
N2 C22 1.333(10) . ?
F8 C5 1.264(12) . ?
C29 H29 0.9300 . ?
C27 C28 1.397(11) . ?
C27 H27 0.9300 . ?
F18 C15 1.259(11) . ?
C35 C34 1.371(13) . ?
C35 C36 1.396(12) . ?
C35 H35 0.9300 . ?
C17 C16 1.533(12) . ?
C17 C18 1.537(12) . ?
C14 C13 1.390(13) . ?
C14 C15 1.542(12) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
F16 C15 1.246(12) . ?
F14 C11 1.333(13) . ?
F2 C10 1.314(13) . ?
C34 H34 0.9300 . ?
C28 H28 0.9300 . ?
C9 C8 1.407(14) . ?
C9 C10 1.526(13) . ?
C13 C12 1.378(12) . ?
C13 H13 0.9300 . ?
F1 C10 1.332(11) . ?
C12 C11 1.565(12) . ?
C36 H36 0.9300 . ?
C2 C3 1.381(12) . ?
C2 C1 1.511(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
F3 C10 1.319(12) . ?
C8 H8 0.9300 . ?
F6 C6 1.262(11) . ?
C22 C23 1.475(10) 2_675 ?
C5 F7 1.247(14) . ?
C5 F9 1.275(14) . ?
C11 F13 1.252(12) . ?
C11 F15 1.312(12) . ?
F4 C6 1.293(12) . ?
F17 C15 1.274(13) . ?
C3 H3 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
F5 C6 1.294(13) . ?
Tb1 O10 2.369(5) . ?
Tb1 O12 2.372(5) . ?
Tb1 O11 2.382(5) . ?
Tb1 O15 2.397(5) . ?
Tb1 O14 2.407(5) . ?
Tb1 O9 2.417(5) . ?
Tb1 O13 2.499(5) . ?
Tb1 N9 2.503(6) . ?
Tb1 N10 2.649(6) . ?
O13 C38 1.264(10) . ?
O16 N7 1.285(8) . ?
N9 C67 1.326(9) . ?
N9 C66 1.353(10) . ?
N10 C72 1.329(11) . ?
N10 C68 1.351(9) . ?
O10 C48 1.247(9) . ?
N7 C58 1.353(9) . ?
N7 C55 1.508(10) . ?
C67 N8 1.370(9) . ?
C67 C68 1.461(10) . ?
N8 C65 1.379(9) . ?
N8 C62 1.450(9) . ?
O11 C45 1.250(9) . ?
O15 N6 1.284(8) . ?
N6 C58 1.343(9) . ?
N6 C53 1.511(9) . ?
O9 C50 1.236(9) . ?
C68 C69 1.388(10) . ?
C62 C61 1.377(10) . ?
C62 C63 1.379(10) . ?
F34 C51 1.325(10) . ?
C60 C61 1.369(10) . ?
C60 C59 1.397(10) . ?
C60 H60 0.9300 . ?
O14 C40 1.238(9) . ?
C59 C64 1.387(10) . ?
C59 C58 1.455(10) 2_566 ?
F35 C51 1.334(10) . ?
O12 C43 1.242(10) . ?
C48 C49 1.390(12) . ?
C48 C47 1.527(12) . ?
C64 C63 1.396(10) . ?
C64 H64 0.9300 . ?
F22 C41 1.317(10) . ?
C63 H63 0.9300 . ?
F36 C51 1.320(10) . ?
C53 C52 1.498(11) . ?
C53 C54 1.527(12) . ?
C53 C55 1.543(12) . ?
C66 C65 1.366(10) . ?
C66 H66 0.9300 . ?
C50 C49 1.402(12) . ?
C50 C51 1.521(11) . ?
C58 C59 1.455(10) 2_566 ?
C65 H65 0.9300 . ?
C55 C57 1.501(12) . ?
C55 C56 1.524(13) . ?
F32 C47 1.314(11) . ?
F31 C47 1.325(11) . ?
C40 C39 1.384(12) . ?
C40 C41 1.535(11) . ?
C69 C70 1.394(12) . ?
C69 H69 0.9300 . ?
C49 H49 0.9300 . ?
C47 F33 1.307(11) . ?
F19 C37 1.282(12) . ?
C61 H61 0.9300 . ?
C45 C44 1.390(12) . ?
C45 C46 1.514(12) . ?
F24 C41 1.312(11) . ?
C38 C39 1.398(12) . ?
C38 C37 1.525(13) . ?
C71 C70 1.358(12) . ?
C71 C72 1.383(12) . ?
C71 H71 0.9300 . ?
F23 C41 1.311(11) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C72 H72 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C70 H70 0.9300 . ?
C43 C44 1.397(13) . ?
C43 C42 1.554(14) . ?
F30 C46 1.261(12) . ?
C39 H39 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
F20 C37 1.249(13) . ?
F29 C46 1.293(12) . ?
F21 C37 1.357(16) . ?
C46 F28 1.262(12) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C44 H44 0.9300 . ?
C42 F26 1.265(14) . ?
C42 F27 1.294(15) . ?
C42 F25 1.372(18) . ?
C1 F12 1.322(13) . ?
C1 F11 1.329(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Cl3 C73 1.715(17) . ?
Cl2 C73 1.767(17) . ?
Cl1 C73 1.668(18) . ?
C73 H73 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb2 O3 74.53(18) . . ?
O4 Tb2 O1 69.57(19) . . ?
O3 Tb2 O1 75.03(19) . . ?
O4 Tb2 O6 83.96(18) . . ?
O3 Tb2 O6 137.17(19) . . ?
O1 Tb2 O6 130.92(19) . . ?
O4 Tb2 O7 140.25(18) . . ?
O3 Tb2 O7 92.03(19) . . ?
O1 Tb2 O7 143.57(19) . . ?
O6 Tb2 O7 81.30(18) . . ?
O4 Tb2 O2 131.75(18) . . ?
O3 Tb2 O2 69.63(18) . . ?
O1 Tb2 O2 70.7(2) . . ?
O6 Tb2 O2 143.95(18) . . ?
O7 Tb2 O2 72.84(19) . . ?
O4 Tb2 N4 137.2(2) . . ?
O3 Tb2 N4 140.48(19) . . ?
O1 Tb2 N4 93.4(2) . . ?
O6 Tb2 N4 78.52(19) . . ?
O7 Tb2 N4 75.0(2) . . ?
O2 Tb2 N4 70.88(19) . . ?
O4 Tb2 O5 68.94(19) . . ?
O3 Tb2 O5 68.92(18) . . ?
O1 Tb2 O5 130.51(18) . . ?
O6 Tb2 O5 68.88(18) . . ?
O7 Tb2 O5 71.32(18) . . ?
O2 Tb2 O5 122.96(19) . . ?
N4 Tb2 O5 135.8(2) . . ?
O4 Tb2 N5 75.04(19) . . ?
O3 Tb2 N5 138.7(2) . . ?
O1 Tb2 N5 68.6(2) . . ?
O6 Tb2 N5 64.94(19) . . ?
O7 Tb2 N5 129.00(19) . . ?
O2 Tb2 N5 113.79(19) . . ?
N4 Tb2 N5 62.1(2) . . ?
O5 Tb2 N5 123.24(19) . . ?
C12 O5 Tb2 128.4(5) . . ?
C2 O4 Tb2 131.4(5) . . ?
C36 N5 C32 116.1(7) . . ?
C36 N5 Tb2 125.1(5) . . ?
C32 N5 Tb2 118.7(5) . . ?
C31 N4 C30 105.3(6) . . ?
C31 N4 Tb2 119.5(5) . . ?
C30 N4 Tb2 130.5(5) . . ?
C4 O3 Tb2 134.2(6) . . ?
C7 O1 Tb2 133.1(6) . . ?
N1 O7 Tb2 140.6(4) . . ?
C14 O6 Tb2 132.6(5) . . ?
N5 C32 C33 123.3(7) . . ?
N5 C32 C31 111.6(7) . . ?
C33 C32 C31 124.9(7) . . ?
C31 N3 C29 107.2(6) . . ?
C31 N3 C26 128.4(6) . . ?
C29 N3 C26 123.6(6) . . ?
O7 N1 C22 125.8(6) . . ?
O7 N1 C17 122.0(6) . . ?
C22 N1 C17 111.2(6) . . ?
N4 C31 N3 111.1(7) . . ?
N4 C31 C32 120.0(6) . . ?
N3 C31 C32 128.3(7) . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C9 O2 Tb2 131.1(6) . . ?
C25 C24 C23 119.4(7) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C27 C26 C25 120.9(7) . . ?
C27 C26 N3 120.1(7) . . ?
C25 C26 N3 118.9(6) . . ?
O1 C7 C8 126.3(9) . . ?
O1 C7 C6 115.7(9) . . ?
C8 C7 C6 118.0(8) . . ?
O3 C4 C3 126.6(8) . . ?
O3 C4 C5 115.0(8) . . ?
C3 C4 C5 118.4(8) . . ?
N2 C20 C19 106.3(8) . . ?
N2 C20 C21 109.5(7) . . ?
C19 C20 C21 109.2(8) . . ?
N2 C20 C17 100.6(6) . . ?
C19 C20 C17 115.2(8) . . ?
C21 C20 C17 115.2(8) . . ?
C34 C33 C32 118.7(8) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C29 C30 N4 110.5(7) . . ?
C29 C30 H30 124.7 . . ?
N4 C30 H30 124.7 . . ?
C28 C23 C24 120.4(7) . . ?
C28 C23 C22 120.3(7) . 2_675 ?
C24 C23 C22 119.0(7) . 2_675 ?
O8 N2 C22 126.3(7) . . ?
O8 N2 C20 121.1(6) . . ?
C22 N2 C20 112.3(6) . . ?
C30 C29 N3 105.8(7) . . ?
C30 C29 H29 127.1 . . ?
N3 C29 H29 127.1 . . ?
C26 C27 C28 119.3(7) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.4 . . ?
C34 C35 C36 117.6(8) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
N1 C17 C16 108.8(7) . . ?
N1 C17 C18 105.3(6) . . ?
C16 C17 C18 108.6(7) . . ?
N1 C17 C20 101.3(6) . . ?
C16 C17 C20 115.4(7) . . ?
C18 C17 C20 116.4(7) . . ?
O6 C14 C13 128.7(8) . . ?
O6 C14 C15 113.3(8) . . ?
C13 C14 C15 118.0(8) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C35 C34 C33 119.9(8) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.0 . . ?
C23 C28 C27 120.1(7) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
O2 C9 C8 127.9(8) . . ?
O2 C9 C10 114.4(9) . . ?
C8 C9 C10 117.6(8) . . ?
C12 C13 C14 119.8(8) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
O5 C12 C13 129.0(8) . . ?
O5 C12 C11 113.8(8) . . ?
C13 C12 C11 117.3(8) . . ?
N5 C36 C35 124.4(8) . . ?
N5 C36 H36 117.8 . . ?
C35 C36 H36 117.8 . . ?
O4 C2 C3 130.4(8) . . ?
O4 C2 C1 113.9(8) . . ?
C3 C2 C1 115.6(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C8 C9 121.3(8) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
N1 C22 N2 109.7(7) . . ?
N1 C22 C23 126.8(7) . 2_675 ?
N2 C22 C23 123.0(7) . 2_675 ?
F7 C5 F8 108.8(11) . . ?
F7 C5 F9 96.7(11) . . ?
F8 C5 F9 109.1(11) . . ?
F7 C5 C4 111.5(10) . . ?
F8 C5 C4 116.7(8) . . ?
F9 C5 C4 112.2(10) . . ?
F13 C11 F15 111.8(9) . . ?
F13 C11 F14 106.5(11) . . ?
F15 C11 F14 103.5(9) . . ?
F13 C11 C12 112.4(8) . . ?
F15 C11 C12 113.2(9) . . ?
F14 C11 C12 108.8(8) . . ?
F2 C10 F3 105.6(10) . . ?
F2 C10 F1 107.9(9) . . ?
F3 C10 F1 107.5(9) . . ?
F2 C10 C9 113.5(8) . . ?
F3 C10 C9 109.7(8) . . ?
F1 C10 C9 112.3(9) . . ?
F16 C15 F18 107.6(9) . . ?
F16 C15 F17 102.7(11) . . ?
F18 C15 F17 105.5(10) . . ?
F16 C15 C14 115.4(9) . . ?
F18 C15 C14 114.6(7) . . ?
F17 C15 C14 109.9(8) . . ?
C2 C3 C4 122.7(8) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F6 C6 F4 106.6(9) . . ?
F6 C6 F5 107.7(11) . . ?
F4 C6 F5 101.5(9) . . ?
F6 C6 C7 113.5(8) . . ?
F4 C6 C7 113.6(9) . . ?
F5 C6 C7 113.0(8) . . ?
O10 Tb1 O12 71.1(2) . . ?
O10 Tb1 O11 73.12(18) . . ?
O12 Tb1 O11 73.46(18) . . ?
O10 Tb1 O15 138.85(18) . . ?
O12 Tb1 O15 141.37(19) . . ?
O11 Tb1 O15 91.33(18) . . ?
O10 Tb1 O14 133.20(18) . . ?
O12 Tb1 O14 85.26(19) . . ?
O11 Tb1 O14 138.26(18) . . ?
O15 Tb1 O14 83.34(18) . . ?
O10 Tb1 O9 70.24(18) . . ?
O12 Tb1 O9 134.13(19) . . ?
O11 Tb1 O9 72.43(17) . . ?
O15 Tb1 O9 68.76(18) . . ?
O14 Tb1 O9 140.12(18) . . ?
O10 Tb1 O13 131.58(19) . . ?
O12 Tb1 O13 68.7(2) . . ?
O11 Tb1 O13 70.41(18) . . ?
O15 Tb1 O13 72.74(19) . . ?
O14 Tb1 O13 68.48(18) . . ?
O9 Tb1 O13 124.74(18) . . ?
O10 Tb1 N9 92.65(19) . . ?
O12 Tb1 N9 136.44(19) . . ?
O11 Tb1 N9 141.44(18) . . ?
O15 Tb1 N9 75.98(19) . . ?
O14 Tb1 N9 77.13(19) . . ?
O9 Tb1 N9 69.02(18) . . ?
O13 Tb1 N9 135.4(2) . . ?
O10 Tb1 N10 70.05(19) . . ?
O12 Tb1 N10 73.79(19) . . ?
O11 Tb1 N10 136.74(19) . . ?
O15 Tb1 N10 131.63(18) . . ?
O14 Tb1 N10 64.67(19) . . ?
O9 Tb1 N10 114.01(19) . . ?
O13 Tb1 N10 121.14(19) . . ?
N9 Tb1 N10 62.65(19) . . ?
C38 O13 Tb1 127.6(5) . . ?
C67 N9 C66 107.1(6) . . ?
C67 N9 Tb1 118.1(5) . . ?
C66 N9 Tb1 131.1(5) . . ?
C72 N10 C68 118.2(7) . . ?
C72 N10 Tb1 123.1(5) . . ?
C68 N10 Tb1 118.2(5) . . ?
C48 O10 Tb1 135.0(5) . . ?
O16 N7 C58 125.1(6) . . ?
O16 N7 C55 122.5(6) . . ?
C58 N7 C55 112.1(6) . . ?
N9 C67 N8 110.0(6) . . ?
N9 C67 C68 121.1(6) . . ?
N8 C67 C68 128.4(6) . . ?
C67 N8 C65 106.9(6) . . ?
C67 N8 C62 129.3(6) . . ?
C65 N8 C62 123.5(6) . . ?
C45 O11 Tb1 134.3(5) . . ?
N6 O15 Tb1 134.7(4) . . ?
O15 N6 C58 125.9(6) . . ?
O15 N6 C53 121.3(6) . . ?
C58 N6 C53 112.0(6) . . ?
C50 O9 Tb1 135.3(5) . . ?
N10 C68 C69 121.6(7) . . ?
N10 C68 C67 112.8(6) . . ?
C69 C68 C67 125.4(7) . . ?
C61 C62 C63 121.3(6) . . ?
C61 C62 N8 119.0(6) . . ?
C63 C62 N8 119.6(6) . . ?
C61 C60 C59 119.9(7) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C40 O14 Tb1 131.6(5) . . ?
C64 C59 C60 120.0(7) . . ?
C64 C59 C58 119.9(7) . 2_566 ?
C60 C59 C58 119.9(6) . 2_566 ?
C43 O12 Tb1 132.3(5) . . ?
O10 C48 C49 128.1(8) . . ?
O10 C48 C47 113.1(8) . . ?
C49 C48 C47 118.7(7) . . ?
C59 C64 C63 119.8(7) . . ?
C59 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C62 C63 C64 118.9(7) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C52 C53 N6 110.1(7) . . ?
C52 C53 C54 110.5(8) . . ?
N6 C53 C54 104.9(6) . . ?
C52 C53 C55 115.0(7) . . ?
N6 C53 C55 101.2(6) . . ?
C54 C53 C55 114.2(7) . . ?
N9 C66 C65 109.9(7) . . ?
N9 C66 H66 125.1 . . ?
C65 C66 H66 125.1 . . ?
O9 C50 C49 128.0(8) . . ?
O9 C50 C51 113.3(7) . . ?
C49 C50 C51 118.7(7) . . ?
N6 C58 N7 108.9(6) . . ?
N6 C58 C59 125.3(6) . 2_566 ?
N7 C58 C59 125.7(6) . 2_566 ?
C66 C65 N8 106.0(7) . . ?
C66 C65 H65 127.0 . . ?
N8 C65 H65 127.0 . . ?
C57 C55 N7 109.4(7) . . ?
C57 C55 C56 110.4(8) . . ?
N7 C55 C56 105.1(7) . . ?
C57 C55 C53 116.6(8) . . ?
N7 C55 C53 101.3(6) . . ?
C56 C55 C53 113.0(8) . . ?
O14 C40 C39 127.7(7) . . ?
O14 C40 C41 116.8(7) . . ?
C39 C40 C41 115.4(7) . . ?
C68 C69 C70 118.8(7) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
C48 C49 C50 119.4(7) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
F33 C47 F32 106.8(9) . . ?
F33 C47 F31 106.1(8) . . ?
F32 C47 F31 107.1(9) . . ?
F33 C47 C48 110.3(7) . . ?
F32 C47 C48 112.3(7) . . ?
F31 C47 C48 113.8(8) . . ?
C60 C61 C62 120.0(7) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
O11 C45 C44 128.0(8) . . ?
O11 C45 C46 114.5(8) . . ?
C44 C45 C46 117.5(8) . . ?
O13 C38 C39 126.5(8) . . ?
O13 C38 C37 115.6(8) . . ?
C39 C38 C37 117.9(8) . . ?
C70 C71 C72 119.0(9) . . ?
C70 C71 H71 120.5 . . ?
C72 C71 H71 120.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F36 C51 F34 107.3(7) . . ?
F36 C51 F35 106.3(8) . . ?
F34 C51 F35 105.9(7) . . ?
F36 C51 C50 111.8(7) . . ?
F34 C51 C50 114.0(8) . . ?
F35 C51 C50 111.2(7) . . ?
N10 C72 C71 123.2(8) . . ?
N10 C72 H72 118.4 . . ?
C71 C72 H72 118.4 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C71 C70 C69 119.1(8) . . ?
C71 C70 H70 120.5 . . ?
C69 C70 H70 120.5 . . ?
O12 C43 C44 130.7(8) . . ?
O12 C43 C42 112.7(9) . . ?
C44 C43 C42 116.6(9) . . ?
F23 C41 F24 106.4(8) . . ?
F23 C41 F22 107.7(9) . . ?
F24 C41 F22 106.0(7) . . ?
F23 C41 C40 111.1(7) . . ?
F24 C41 C40 113.5(8) . . ?
F22 C41 C40 111.8(7) . . ?
C40 C39 C38 121.2(8) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F30 C46 F28 104.4(11) . . ?
F30 C46 F29 106.3(9) . . ?
F28 C46 F29 106.2(10) . . ?
F30 C46 C45 112.4(8) . . ?
F28 C46 C45 112.6(8) . . ?
F29 C46 C45 114.2(9) . . ?
F20 C37 F19 116.8(12) . . ?
F20 C37 F21 101.5(11) . . ?
F19 C37 F21 99.5(10) . . ?
F20 C37 C38 114.8(9) . . ?
F19 C37 C38 113.4(8) . . ?
F21 C37 C38 108.5(11) . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C45 C44 C43 120.7(8) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.6 . . ?
F26 C42 F27 112.6(13) . . ?
F26 C42 F25 103.4(14) . . ?
F27 C42 F25 103.6(12) . . ?
F26 C42 C43 114.1(10) . . ?
F27 C42 C43 113.5(12) . . ?
F25 C42 C43 108.5(11) . . ?
F10 C1 F12 106.8(9) . . ?
F10 C1 F11 105.8(8) . . ?
F12 C1 F11 104.2(10) . . ?
F10 C1 C2 116.3(8) . . ?
F12 C1 C2 112.0(8) . . ?
F11 C1 C2 110.9(8) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl1 C73 Cl3 111.5(12) . . ?
Cl1 C73 Cl2 111.8(11) . . ?
Cl3 C73 Cl2 110.7(9) . . ?
Cl1 C73 H73 107.5 . . ?
Cl3 C73 H73 107.5 . . ?
Cl2 C73 H73 107.5 . . ?

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
C36 N5 C32 C33 -2.3(11) . . . . ?
Tb2 N5 C32 C33 173.5(6) . . . . ?
C36 N5 C32 C31 173.0(7) . . . . ?
Tb2 N5 C32 C31 -11.1(8) . . . . ?
Tb2 O7 N1 C22 96.4(9) . . . . ?
Tb2 O7 N1 C17 -96.1(8) . . . . ?
C30 N4 C31 N3 1.2(9) . . . . ?
Tb2 N4 C31 N3 -157.0(5) . . . . ?
C30 N4 C31 C32 -170.3(7) . . . . ?
Tb2 N4 C31 C32 31.5(9) . . . . ?
C29 N3 C31 N4 -1.4(9) . . . . ?
C26 N3 C31 N4 169.1(7) . . . . ?
C29 N3 C31 C32 169.2(7) . . . . ?
C26 N3 C31 C32 -20.3(13) . . . . ?
N5 C32 C31 N4 -12.1(10) . . . . ?
C33 C32 C31 N4 163.2(8) . . . . ?
N5 C32 C31 N3 178.1(7) . . . . ?
C33 C32 C31 N3 -6.6(13) . . . . ?
C26 C25 C24 C23 -2.3(12) . . . . ?
C24 C25 C26 C27 0.7(12) . . . . ?
C24 C25 C26 N3 -177.5(7) . . . . ?
C31 N3 C26 C27 122.7(9) . . . . ?
C29 N3 C26 C27 -68.2(10) . . . . ?
C31 N3 C26 C25 -59.0(11) . . . . ?
C29 N3 C26 C25 110.1(9) . . . . ?
Tb2 O1 C7 C8 27.0(13) . . . . ?
Tb2 O1 C7 C6 -154.7(6) . . . . ?
Tb2 O3 C4 C3 3.4(13) . . . . ?
Tb2 O3 C4 C5 -176.2(6) . . . . ?
N5 C32 C33 C34 0.1(13) . . . . ?
C31 C32 C33 C34 -174.7(8) . . . . ?
C31 N4 C30 C29 -0.5(9) . . . . ?
Tb2 N4 C30 C29 154.3(5) . . . . ?
C25 C24 C23 C28 1.8(12) . . . . ?
C25 C24 C23 C22 -171.9(7) . . . 2_675 ?
C19 C20 N2 O8 -72.7(10) . . . . ?
C21 C20 N2 O8 45.2(12) . . . . ?
C17 C20 N2 O8 166.8(8) . . . . ?
C19 C20 N2 C22 102.1(9) . . . . ?
C21 C20 N2 C22 -140.0(9) . . . . ?
C17 C20 N2 C22 -18.4(9) . . . . ?
N4 C30 C29 N3 -0.3(9) . . . . ?
C31 N3 C29 C30 1.0(8) . . . . ?
C26 N3 C29 C30 -170.0(7) . . . . ?
C25 C26 C27 C28 1.5(12) . . . . ?
N3 C26 C27 C28 179.7(7) . . . . ?
O7 N1 C17 C16 49.6(9) . . . . ?
C22 N1 C17 C16 -141.2(7) . . . . ?
O7 N1 C17 C18 -66.7(9) . . . . ?
C22 N1 C17 C18 102.5(8) . . . . ?
O7 N1 C17 C20 171.6(7) . . . . ?
C22 N1 C17 C20 -19.2(8) . . . . ?
N2 C20 C17 N1 20.6(8) . . . . ?
C19 C20 C17 N1 -93.2(8) . . . . ?
C21 C20 C17 N1 138.2(8) . . . . ?
N2 C20 C17 C16 137.9(7) . . . . ?
C19 C20 C17 C16 24.1(11) . . . . ?
C21 C20 C17 C16 -104.5(9) . . . . ?
N2 C20 C17 C18 -93.0(8) . . . . ?
C19 C20 C17 C18 153.2(8) . . . . ?
C21 C20 C17 C18 24.6(11) . . . . ?
Tb2 O6 C14 C13 -25.9(14) . . . . ?
Tb2 O6 C14 C15 153.7(6) . . . . ?
C36 C35 C34 C33 -1.4(14) . . . . ?
C32 C33 C34 C35 1.9(14) . . . . ?
C24 C23 C28 C27 0.5(13) . . . . ?
C22 C23 C28 C27 174.0(8) 2_675 . . . ?
C26 C27 C28 C23 -2.1(13) . . . . ?
Tb2 O2 C9 C8 -17.7(14) . . . . ?
Tb2 O2 C9 C10 165.0(6) . . . . ?
O6 C14 C13 C12 -2.7(15) . . . . ?
C15 C14 C13 C12 177.8(8) . . . . ?
Tb2 O5 C12 C13 28.6(13) . . . . ?
Tb2 O5 C12 C11 -152.1(6) . . . . ?
C14 C13 C12 O5 -0.4(15) . . . . ?
C14 C13 C12 C11 -179.7(8) . . . . ?
C32 N5 C36 C35 2.9(12) . . . . ?
Tb2 N5 C36 C35 -172.7(7) . . . . ?
C34 C35 C36 N5 -1.1(14) . . . . ?
Tb2 O4 C2 C3 -4.9(13) . . . . ?
Tb2 O4 C2 C1 178.0(6) . . . . ?
O1 C7 C8 C9 1.7(15) . . . . ?
C6 C7 C8 C9 -176.5(8) . . . . ?
O2 C9 C8 C7 -5.8(15) . . . . ?
C10 C9 C8 C7 171.4(8) . . . . ?
O7 N1 C22 N2 177.1(7) . . . . ?
C17 N1 C22 N2 8.4(9) . . . . ?
O7 N1 C22 C23 4.6(13) . . . 2_675 ?
C17 N1 C22 C23 -164.1(7) . . . 2_675 ?
O8 N2 C22 N1 -178.5(8) . . . . ?
C20 N2 C22 N1 7.0(10) . . . . ?
O8 N2 C22 C23 -5.7(13) . . . 2_675 ?
C20 N2 C22 C23 179.8(7) . . . 2_675 ?
O3 C4 C5 F7 -118.8(12) . . . . ?
C3 C4 C5 F7 61.6(14) . . . . ?
O3 C4 C5 F8 7.0(15) . . . . ?
C3 C4 C5 F8 -172.5(10) . . . . ?
O3 C4 C5 F9 134.0(11) . . . . ?
C3 C4 C5 F9 -45.6(15) . . . . ?
O5 C12 C11 F13 40.6(13) . . . . ?
C13 C12 C11 F13 -140.0(11) . . . . ?
O5 C12 C11 F15 168.4(8) . . . . ?
C13 C12 C11 F15 -12.2(13) . . . . ?
O5 C12 C11 F14 -77.2(10) . . . . ?
C13 C12 C11 F14 102.3(11) . . . . ?
O2 C9 C10 F2 -25.9(12) . . . . ?
C8 C9 C10 F2 156.4(9) . . . . ?
O2 C9 C10 F3 91.9(11) . . . . ?
C8 C9 C10 F3 -85.7(12) . . . . ?
O2 C9 C10 F1 -148.6(9) . . . . ?
C8 C9 C10 F1 33.7(13) . . . . ?
O6 C14 C15 F16 159.9(10) . . . . ?
C13 C14 C15 F16 -20.5(14) . . . . ?
O6 C14 C15 F18 34.0(13) . . . . ?
C13 C14 C15 F18 -146.4(9) . . . . ?
O6 C14 C15 F17 -84.5(12) . . . . ?
C13 C14 C15 F17 95.0(12) . . . . ?
O4 C2 C3 C4 0.4(15) . . . . ?
C1 C2 C3 C4 177.5(8) . . . . ?
O3 C4 C3 C2 0.5(14) . . . . ?
C5 C4 C3 C2 180.0(9) . . . . ?
O1 C7 C6 F6 -96.6(11) . . . . ?
C8 C7 C6 F6 81.8(13) . . . . ?
O1 C7 C6 F4 141.4(10) . . . . ?
C8 C7 C6 F4 -40.2(13) . . . . ?
O1 C7 C6 F5 26.4(13) . . . . ?
C8 C7 C6 F5 -155.2(10) . . . . ?
C66 N9 C67 N8 2.2(8) . . . . ?
Tb1 N9 C67 N8 -158.8(4) . . . . ?
C66 N9 C67 C68 -170.2(7) . . . . ?
Tb1 N9 C67 C68 28.8(9) . . . . ?
N9 C67 N8 C65 -2.0(8) . . . . ?
C68 C67 N8 C65 169.6(7) . . . . ?
N9 C67 N8 C62 171.8(6) . . . . ?
C68 C67 N8 C62 -16.5(12) . . . . ?
Tb1 O15 N6 C58 91.9(8) . . . . ?
Tb1 O15 N6 C53 -99.1(7) . . . . ?
C72 N10 C68 C69 0.8(12) . . . . ?
Tb1 N10 C68 C69 172.6(6) . . . . ?
C72 N10 C68 C67 176.9(7) . . . . ?
Tb1 N10 C68 C67 -11.2(8) . . . . ?
N9 C67 C68 N10 -10.8(10) . . . . ?
N8 C67 C68 N10 178.4(7) . . . . ?
N9 C67 C68 C69 165.2(8) . . . . ?
N8 C67 C68 C69 -5.6(13) . . . . ?
C67 N8 C62 C61 -59.2(10) . . . . ?
C65 N8 C62 C61 113.7(8) . . . . ?
C67 N8 C62 C63 123.8(8) . . . . ?
C65 N8 C62 C63 -63.3(10) . . . . ?
C61 C60 C59 C64 0.3(11) . . . . ?
C61 C60 C59 C58 -174.7(7) . . . 2_566 ?
Tb1 O10 C48 C49 23.3(12) . . . . ?
Tb1 O10 C48 C47 -158.5(5) . . . . ?
C60 C59 C64 C63 0.9(12) . . . . ?
C58 C59 C64 C63 176.0(7) 2_566 . . . ?
C61 C62 C63 C64 2.3(11) . . . . ?
N8 C62 C63 C64 179.2(7) . . . . ?
C59 C64 C63 C62 -2.2(12) . . . . ?
O15 N6 C53 C52 48.3(10) . . . . ?
C58 N6 C53 C52 -141.4(7) . . . . ?
O15 N6 C53 C54 -70.6(8) . . . . ?
C58 N6 C53 C54 99.8(7) . . . . ?
O15 N6 C53 C55 170.4(6) . . . . ?
C58 N6 C53 C55 -19.3(8) . . . . ?
C67 N9 C66 C65 -1.5(9) . . . . ?
Tb1 N9 C66 C65 156.1(5) . . . . ?
Tb1 O9 C50 C49 -3.0(12) . . . . ?
Tb1 O9 C50 C51 177.8(5) . . . . ?
O15 N6 C58 N7 179.3(6) . . . . ?
C53 N6 C58 N7 9.5(8) . . . . ?
O15 N6 C58 C59 3.8(11) . . . 2_566 ?
C53 N6 C58 C59 -166.0(7) . . . 2_566 ?
O16 N7 C58 N6 179.3(7) . . . . ?
C55 N7 C58 N6 5.3(8) . . . . ?
O16 N7 C58 C59 -5.2(12) . . . 2_566 ?
C55 N7 C58 C59 -179.3(7) . . . 2_566 ?
N9 C66 C65 N8 0.3(9) . . . . ?
C67 N8 C65 C66 1.0(8) . . . . ?
C62 N8 C65 C66 -173.3(6) . . . . ?
O16 N7 C55 C57 45.3(11) . . . . ?
C58 N7 C55 C57 -140.4(7) . . . . ?
O16 N7 C55 C56 -73.2(10) . . . . ?
C58 N7 C55 C56 101.1(8) . . . . ?
O16 N7 C55 C53 169.0(7) . . . . ?
C58 N7 C55 C53 -16.7(8) . . . . ?
C52 C53 C55 C57 -103.0(9) . . . . ?
N6 C53 C55 C57 138.4(7) . . . . ?
C54 C53 C55 C57 26.3(10) . . . . ?
C52 C53 C55 N7 138.4(7) . . . . ?
N6 C53 C55 N7 19.8(8) . . . . ?
C54 C53 C55 N7 -92.3(8) . . . . ?
C52 C53 C55 C56 26.5(10) . . . . ?
N6 C53 C55 C56 -92.1(8) . . . . ?
C54 C53 C55 C56 155.7(8) . . . . ?
Tb1 O14 C40 C39 -28.6(13) . . . . ?
Tb1 O14 C40 C41 149.1(6) . . . . ?
N10 C68 C69 C70 -3.3(13) . . . . ?
C67 C68 C69 C70 -179.0(8) . . . . ?
O10 C48 C49 C50 -2.6(13) . . . . ?
C47 C48 C49 C50 179.3(7) . . . . ?
O9 C50 C49 C48 -7.3(13) . . . . ?
C51 C50 C49 C48 171.9(7) . . . . ?
O10 C48 C47 F33 70.4(10) . . . . ?
C49 C48 C47 F33 -111.2(9) . . . . ?
O10 C48 C47 F32 -48.5(11) . . . . ?
C49 C48 C47 F32 129.8(9) . . . . ?
O10 C48 C47 F31 -170.4(8) . . . . ?
C49 C48 C47 F31 8.0(11) . . . . ?
C59 C60 C61 C62 -0.2(12) . . . . ?
C63 C62 C61 C60 -1.1(12) . . . . ?
N8 C62 C61 C60 -178.0(7) . . . . ?
Tb1 O11 C45 C44 3.9(14) . . . . ?
Tb1 O11 C45 C46 -179.5(6) . . . . ?
Tb1 O13 C38 C39 32.9(13) . . . . ?
Tb1 O13 C38 C37 -148.9(8) . . . . ?
O9 C50 C51 F36 -70.9(9) . . . . ?
C49 C50 C51 F36 109.9(9) . . . . ?
O9 C50 C51 F34 167.3(7) . . . . ?
C49 C50 C51 F34 -12.0(11) . . . . ?
O9 C50 C51 F35 47.7(10) . . . . ?
C49 C50 C51 F35 -131.6(8) . . . . ?
C68 N10 C72 C71 1.0(13) . . . . ?
Tb1 N10 C72 C71 -170.4(7) . . . . ?
C70 C71 C72 N10 -0.1(16) . . . . ?
C72 C71 C70 C69 -2.5(16) . . . . ?
C68 C69 C70 C71 4.1(15) . . . . ?
Tb1 O12 C43 C44 -8.8(16) . . . . ?
Tb1 O12 C43 C42 173.0(8) . . . . ?
O14 C40 C41 F23 -108.5(10) . . . . ?
C39 C40 C41 F23 69.4(11) . . . . ?
O14 C40 C41 F24 131.6(8) . . . . ?
C39 C40 C41 F24 -50.5(11) . . . . ?
O14 C40 C41 F22 11.7(12) . . . . ?
C39 C40 C41 F22 -170.4(8) . . . . ?
O14 C40 C39 C38 -4.0(15) . . . . ?
C41 C40 C39 C38 178.3(8) . . . . ?
O13 C38 C39 C40 0.1(15) . . . . ?
C37 C38 C39 C40 -178.1(10) . . . . ?
O11 C45 C46 F30 -80.8(11) . . . . ?
C44 C45 C46 F30 96.1(11) . . . . ?
O11 C45 C46 F28 36.8(13) . . . . ?
C44 C45 C46 F28 -146.3(11) . . . . ?
O11 C45 C46 F29 158.0(10) . . . . ?
C44 C45 C46 F29 -25.1(14) . . . . ?
O13 C38 C37 F20 157.3(12) . . . . ?
C39 C38 C37 F20 -24.3(17) . . . . ?
O13 C38 C37 F19 19.5(16) . . . . ?
C39 C38 C37 F19 -162.2(10) . . . . ?
O13 C38 C37 F21 -90.1(11) . . . . ?
C39 C38 C37 F21 88.3(12) . . . . ?
O11 C45 C44 C43 -0.1(16) . . . . ?
C46 C45 C44 C43 -176.5(9) . . . . ?
O12 C43 C44 C45 2.7(17) . . . . ?
C42 C43 C44 C45 -179.2(10) . . . . ?
O12 C43 C42 F26 -38.1(18) . . . . ?
C44 C43 C42 F26 143.4(13) . . . . ?
O12 C43 C42 F27 -168.9(12) . . . . ?
C44 C43 C42 F27 12.6(18) . . . . ?
O12 C43 C42 F25 76.6(12) . . . . ?
C44 C43 C42 F25 -101.9(13) . . . . ?
O4 C2 C1 F10 -169.0(8) . . . . ?
C3 C2 C1 F10 13.4(13) . . . . ?
O4 C2 C1 F12 -45.8(12) . . . . ?
C3 C2 C1 F12 136.6(9) . . . . ?
O4 C2 C1 F11 70.1(11) . . . . ?
C3 C2 C1 F11 -107.5(10) . . . . ?

_refine_diff_density_max         1.651
_refine_diff_density_min         -1.658
_refine_diff_density_rms         0.156



####################################################################### 
# 
# 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_tbcu
_database_code_depnum_ccdc_archive 'CCDC 2193833'
loop_
_audit_author_name
_audit_author_address
'Sun Juan'
;Hubei Normal University
China
;
_audit_update_record             
;
2022-10-23 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H4 F24 O8 Tb, C26 H23 Cu F6 N5 O4'
_chemical_formula_sum            'C46 H27 Cu F30 N5 O12 Tb'
_chemical_formula_weight         1634.21
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.054(2)
_cell_length_b                   20.134(2)
_cell_length_c                   17.469(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.342(2)
_cell_angle_gamma                90
_cell_volume                     5811.5(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6257
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57560
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         3.132
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8290
_reflns_number_total             13253
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         13253
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+24.3262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1383
_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. Uiso/Uaniso restraints and constraints
Uanis(F30A) \\sim Ueq, Uanis(F30B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
3. Others
 Fixed Sof: F30A(0.5) F30B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C10(H10), C15(H15), C24(H24), C20(H20), C21(H21),
 C34(H34), C11(H11), C14(H14), C8(H8), C44(H44), C29(H29), C39(H39), C13(H13)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C)
;
_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 0.68053(2) 0.13834(2) 0.23773(2) 0.02740(10) Uani 1 1 d . . . . .
Cu2 Cu 0.25801(4) 0.20512(4) 0.27351(4) 0.02624(19) Uani 1 1 d . . . . .
O4 O 0.2827(2) 0.1436(2) 0.1980(2) 0.0297(10) Uani 1 1 d . . . . .
O2 O 0.1559(2) 0.1591(2) 0.2710(2) 0.0251(9) Uani 1 1 d . . . . .
O1 O 0.1024(3) -0.0344(2) 0.1252(3) 0.0359(11) Uani 1 1 d . . . . .
F25 F 0.6775(3) 0.3510(2) 0.4046(3) 0.0535(12) Uani 1 1 d . . . . .
F16 F 0.8393(2) 0.0042(2) 0.0828(2) 0.0479(11) Uani 1 1 d . . . . .
F26 F 0.6323(3) 0.3649(2) 0.2802(3) 0.0556(12) Uani 1 1 d . . . . .
F17 F 0.9432(2) -0.0092(2) 0.1801(3) 0.0498(11) Uani 1 1 d . . . . .
N3 N 0.2440(3) 0.2641(3) 0.3620(3) 0.0241(11) Uani 1 1 d . . . . .
N4 N 0.3711(3) 0.2346(3) 0.3119(3) 0.0254(12) Uani 1 1 d . . . . .
N1 N 0.1278(3) 0.0056(3) 0.1815(3) 0.0270(12) Uani 1 1 d . . . . .
O10 O 0.7629(3) 0.0736(2) 0.1772(2) 0.0297(10) Uani 1 1 d . . . . .
O11 O 0.8181(3) 0.1650(2) 0.3043(3) 0.0353(11) Uani 1 1 d . . . . .
N5 N 0.4627(3) 0.2845(3) 0.4040(3) 0.0227(11) Uani 1 1 d . . . . .
O5 O 0.7345(3) 0.2102(2) 0.1567(3) 0.0361(11) Uani 1 1 d . . . . .
O3 O 0.2111(3) 0.2767(2) 0.1787(3) 0.0357(11) Uani 1 1 d . . . . .
O12 O 0.6821(3) 0.2394(2) 0.3049(3) 0.0324(11) Uani 1 1 d . . . . .
F22 F 0.7940(3) 0.3575(2) 0.1438(3) 0.0633(13) Uani 1 1 d . . . . .
O6 O 0.5719(3) 0.2014(2) 0.1572(3) 0.0349(11) Uani 1 1 d . . . . .
C19 C 0.3825(3) 0.2720(3) 0.3758(3) 0.0230(13) Uani 1 1 d . . . . .
F27 F 0.7496(3) 0.4018(2) 0.3387(3) 0.0502(11) Uani 1 1 d . . . . .
C7 C 0.1191(3) 0.0725(3) 0.1786(3) 0.0231(13) Uani 1 1 d . . . . .
N2 N 0.1505(3) 0.0965(3) 0.2513(3) 0.0243(11) Uani 1 1 d . . . . .
C16 C 0.2376(4) 0.3570(3) 0.4763(4) 0.0334(15) Uani 1 1 d . . . . .
H16 H 0.2349 0.3883 0.5147 0.040 Uiso 1 1 calc R . . . .
O7 O 0.5952(3) 0.0559(3) 0.1668(3) 0.0391(12) Uani 1 1 d . . . . .
O8 O 0.5866(3) 0.1118(2) 0.3116(3) 0.0370(11) Uani 1 1 d . . . . .
O9 O 0.7362(3) 0.0529(2) 0.3272(3) 0.0329(11) Uani 1 1 d . . . . .
F3 F 0.1488(3) 0.3015(2) -0.0156(3) 0.0769(17) Uani 1 1 d . . . . .
F23 F 0.7569(4) 0.3249(3) 0.0240(3) 0.0740(16) Uani 1 1 d . . . . .
F28 F 0.9836(3) 0.2610(3) 0.3851(4) 0.0854(19) Uani 1 1 d . . . . .
F4 F 0.2788(3) 0.0470(2) 0.0838(3) 0.0642(14) Uani 1 1 d . . . . .
C17 C 0.3113(4) 0.3420(3) 0.4597(4) 0.0275(14) Uani 1 1 d . . . . .
H17 H 0.3586 0.3632 0.4866 0.033 Uiso 1 1 calc R . . . .
C10 C 0.0755(3) 0.0849(3) 0.0337(3) 0.0235(13) Uani 1 1 d . . . . .
H10 H 0.0981 0.0435 0.0287 0.028 Uiso 1 1 calc R . . . .
C9 C 0.0813(3) 0.1108(3) 0.1079(3) 0.0220(13) Uani 1 1 d . . . . .
F18 F 0.9081(3) 0.0885(2) 0.1339(3) 0.0560(12) Uani 1 1 d . . . . .
C18 C 0.3126(3) 0.2951(3) 0.4027(3) 0.0227(13) Uani 1 1 d . . . . .
C42 C 0.6988(4) 0.3519(4) 0.3363(4) 0.0375(17) Uani 1 1 d . . . . .
F24 F 0.8463(3) 0.2702(3) 0.1071(4) 0.0822(18) Uani 1 1 d . . . . .
C2 C 0.2537(4) 0.0608(4) 0.3709(4) 0.0395(18) Uani 1 1 d . . . . .
H2A H 0.2943 0.0687 0.3424 0.059 Uiso 1 1 calc GR . . . .
H2B H 0.2704 0.0248 0.4072 0.059 Uiso 1 1 calc GR . . . .
H2C H 0.2466 0.1001 0.3996 0.059 Uiso 1 1 calc GR . . . .
C38 C 0.8030(4) 0.0247(3) 0.3382(4) 0.0301(15) Uani 1 1 d . . . . .
C43 C 0.7350(4) 0.2843(3) 0.3230(4) 0.0302(15) Uani 1 1 d . . . . .
F15 F 0.8665(3) 0.0519(2) 0.4686(3) 0.0709(15) Uani 1 1 d . . . . .
F10 F 0.4630(4) -0.0269(3) 0.0755(4) 0.125(3) Uani 1 1 d . . . . .
F6 F 0.3312(3) 0.1158(3) 0.0185(3) 0.0747(16) Uani 1 1 d . . . . .
F14 F 0.8972(4) -0.0422(3) 0.4307(3) 0.0873(19) Uani 1 1 d . . . . .
C15 C 0.1681(4) 0.3246(4) 0.4349(4) 0.0361(17) Uani 1 1 d . . . . .
H15 H 0.1182 0.3339 0.4452 0.043 Uiso 1 1 calc R . . . .
C24 C 0.2574(4) 0.2130(4) 0.0842(4) 0.0382(17) Uani 1 1 d . . . . .
H24 H 0.2624 0.2146 0.0324 0.046 Uiso 1 1 calc R . . . .
C4 C 0.1769(4) -0.0189(3) 0.2605(4) 0.0319(15) Uani 1 1 d . . . . .
F5 F 0.3957(3) 0.0883(3) 0.1342(3) 0.087(2) Uani 1 1 d . . . . .
C20 C 0.5021(4) 0.2534(3) 0.3541(4) 0.0309(15) Uani 1 1 d . . . . .
H20 H 0.5576 0.2532 0.3583 0.037 Uiso 1 1 calc R . . . .
C36 C 0.5256(5) -0.0433(5) 0.1277(7) 0.064(3) Uani 1 1 d . . . . .
C41 C 0.8797(4) 0.0303(3) 0.1511(4) 0.0356(16) Uani 1 1 d . . . . .
C21 C 0.4445(4) 0.2234(3) 0.2979(4) 0.0327(16) Uani 1 1 d . . . . .
H21 H 0.4538 0.1988 0.2560 0.039 Uiso 1 1 calc R . . . .
C1 C 0.1741(4) 0.0431(3) 0.3129(4) 0.0305(15) Uani 1 1 d . . . . .
C28 C 0.5686(4) 0.2541(4) 0.1189(4) 0.0367(17) Uani 1 1 d . . . . .
C23 C 0.2216(4) 0.2676(4) 0.1118(4) 0.0374(17) Uani 1 1 d . . . . .
C35 C 0.5558(4) 0.0112(4) 0.1892(5) 0.0429(19) Uani 1 1 d . . . . .
C31 C 0.7781(5) 0.3041(4) 0.0980(5) 0.050(2) Uani 1 1 d . . . . .
C45 C 0.8523(4) 0.2185(4) 0.3242(4) 0.0367(17) Uani 1 1 d . . . . .
C34 C 0.5361(4) 0.0069(4) 0.2601(5) 0.0456(19) Uani 1 1 d . . . . .
H34 H 0.5114 -0.0317 0.2715 0.055 Uiso 1 1 calc R . . . .
C11 C 0.0368(3) 0.1193(3) -0.0329(3) 0.0246(14) Uani 1 1 d . . . . .
H11 H 0.0337 0.1015 -0.0827 0.030 Uiso 1 1 calc R . . . .
F12 F 0.5807(4) -0.0615(3) 0.0930(4) 0.111(2) Uani 1 1 d . . . . .
C14 C 0.1739(4) 0.2785(3) 0.3781(4) 0.0323(16) Uani 1 1 d . . . . .
H14 H 0.1273 0.2568 0.3504 0.039 Uiso 1 1 calc R . . . .
C8 C 0.0469(3) 0.1730(3) 0.1150(3) 0.0237(13) Uani 1 1 d . . . . .
H8 H 0.0500 0.1909 0.1647 0.028 Uiso 1 1 calc R . . . .
C25 C 0.2853(4) 0.1579(4) 0.1272(4) 0.0319(16) Uani 1 1 d . . . . .
C40 C 0.8242(4) 0.0401(3) 0.2072(4) 0.0265(14) Uani 1 1 d . . . . .
C46 C 0.9460(5) 0.2154(5) 0.3391(6) 0.056(2) Uani 1 1 d . . . . .
C22 C 0.1902(6) 0.3232(5) 0.0517(5) 0.058(2) Uani 1 1 d . . . . .
C44 C 0.8169(4) 0.2796(4) 0.3317(4) 0.0379(17) Uani 1 1 d . . . . .
H44 H 0.8490 0.3175 0.3425 0.046 Uiso 1 1 calc R . . . .
C29 C 0.6326(5) 0.2870(4) 0.0984(4) 0.0449(19) Uani 1 1 d . . . . .
H29 H 0.6224 0.3262 0.0696 0.054 Uiso 1 1 calc R . . . .
C30 C 0.7110(5) 0.2624(4) 0.1200(4) 0.0380(17) Uani 1 1 d . . . . .
F13 F 0.7819(3) -0.0262(3) 0.4525(3) 0.0803(17) Uani 1 1 d . . . . .
C5 C 0.2607(4) -0.0341(4) 0.2484(4) 0.0429(19) Uani 1 1 d . . . . .
H5A H 0.2560 -0.0665 0.2072 0.064 Uiso 1 1 calc GR . . . .
H5B H 0.2947 -0.0513 0.2966 0.064 Uiso 1 1 calc GR . . . .
H5C H 0.2840 0.0058 0.2338 0.064 Uiso 1 1 calc GR . . . .
C26 C 0.3224(4) 0.1019(5) 0.0895(4) 0.047(2) Uani 1 1 d . . . . .
C37 C 0.8381(5) 0.0008(4) 0.4230(4) 0.0407(18) Uani 1 1 d . . . . .
C39 C 0.8496(4) 0.0150(3) 0.2835(4) 0.0315(15) Uani 1 1 d . . . . .
H39 H 0.8980 -0.0084 0.2983 0.038 Uiso 1 1 calc R . . . .
C3 C 0.1050(4) 0.0418(4) 0.3543(4) 0.0407(18) Uani 1 1 d . . . . .
H3A H 0.1014 0.0841 0.3786 0.061 Uiso 1 1 calc GR . . . .
H3B H 0.1151 0.0077 0.3940 0.061 Uiso 1 1 calc GR . . . .
H3C H 0.0550 0.0326 0.3163 0.061 Uiso 1 1 calc GR . . . .
F2 F 0.2480(6) 0.3581(4) 0.0397(5) 0.177(5) Uani 1 1 d . . . . .
C6 C 0.1362(5) -0.0807(4) 0.2822(5) 0.048(2) Uani 1 1 d . . . . .
H6A H 0.0794 -0.0725 0.2747 0.072 Uiso 1 1 calc GR . . . .
H6B H 0.1597 -0.0919 0.3365 0.072 Uiso 1 1 calc GR . . . .
H6C H 0.1440 -0.1169 0.2490 0.072 Uiso 1 1 calc GR . . . .
C12 C 0.0027(3) 0.1797(3) -0.0259(3) 0.0222(13) Uani 1 1 d . . . . .
F20 F 0.4358(3) 0.2429(3) 0.0414(4) 0.101(2) Uani 1 1 d . . . . .
C13 C 0.0081(3) 0.2076(3) 0.0476(4) 0.0246(13) Uani 1 1 d . . . . .
H13 H -0.0141 0.2492 0.0518 0.030 Uiso 1 1 calc R . . . .
F21 F 0.4814(3) 0.3389(3) 0.0511(4) 0.108(2) Uani 1 1 d . . . . .
F19 F 0.4483(4) 0.2915(4) 0.1465(4) 0.113(3) Uani 1 1 d . . . . .
F9 F 0.5863(4) 0.0393(4) 0.4524(3) 0.098(2) Uani 1 1 d . . . . .
F8 F 0.4902(5) 0.1016(4) 0.4133(4) 0.124(3) Uani 1 1 d . . . . .
F11 F 0.5107(6) -0.0993(4) 0.1608(5) 0.146(3) Uani 1 1 d . . . . .
F29 F 0.9747(3) 0.1612(3) 0.3750(6) 0.144(4) Uani 1 1 d . . . . .
C33 C 0.5513(4) 0.0574(4) 0.3162(5) 0.0436(19) Uani 1 1 d . . . . .
F7 F 0.4755(5) -0.0010(4) 0.3917(4) 0.125(3) Uani 1 1 d . . . . .
C27 C 0.4838(6) 0.2832(5) 0.0897(5) 0.059(2) Uani 1 1 d . . . . .
C32 C 0.5241(6) 0.0494(5) 0.3922(6) 0.059(2) Uani 1 1 d . . . . .
F1 F 0.1454(8) 0.3649(4) 0.0775(4) 0.184(5) Uani 1 1 d . . . . .
F30A F 0.9658(7) 0.2430(6) 0.2721(7) 0.073(3) Uani 0.5 1 d . U P . .
F30B F 0.9675(5) 0.1951(5) 0.2786(5) 0.052(2) Uani 0.5 1 d . U P . .


_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 O10 2.351(4) . ?
Tb1 O11 2.408(4) . ?
Tb1 O5 2.364(4) . ?
Tb1 O12 2.346(4) . ?
Tb1 O6 2.394(4) . ?
Tb1 O7 2.348(5) . ?
Tb1 O8 2.353(4) . ?
Tb1 O9 2.360(4) . ?
Cu2 O4 1.931(4) . ?
Cu2 O2 1.962(4) . ?
Cu2 N3 2.009(5) . ?
Cu2 N4 1.970(5) . ?
Cu2 O3 2.191(5) . ?
O4 C25 1.281(7) . ?
O2 N2 1.306(6) . ?
O1 N1 1.262(6) . ?
F25 C42 1.331(8) . ?
F16 C41 1.330(8) . ?
F26 C42 1.329(8) . ?
F17 C41 1.338(8) . ?
N3 C18 1.362(7) . ?
N3 C14 1.326(8) . ?
N4 C19 1.321(7) . ?
N4 C21 1.351(8) . ?
N1 C7 1.355(8) . ?
N1 C4 1.510(8) . ?
O10 C40 1.246(7) . ?
O11 C45 1.232(8) . ?
N5 C19 1.357(7) . ?
N5 C20 1.376(8) . ?
N5 C12 1.439(7) 4_666 ?
O5 C30 1.245(8) . ?
O3 C23 1.239(8) . ?
O12 C43 1.262(7) . ?
F22 C31 1.327(9) . ?
O6 C28 1.249(8) . ?
C19 C18 1.461(8) . ?
F27 C42 1.320(8) . ?
C7 N2 1.340(7) . ?
C7 C9 1.464(8) . ?
N2 C1 1.503(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(8) . ?
C16 C15 1.389(9) . ?
O7 C35 1.244(9) . ?
O8 C33 1.261(8) . ?
O9 C38 1.244(8) . ?
F3 C22 1.288(9) . ?
F23 C31 1.322(9) . ?
F28 C46 1.282(9) . ?
F4 C26 1.323(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.377(8) . ?
C10 C11 1.376(8) . ?
C9 C8 1.401(8) . ?
F18 C41 1.331(8) . ?
C42 C43 1.536(9) . ?
F24 C31 1.323(9) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C1 1.521(9) . ?
C38 C37 1.531(9) . ?
C38 C39 1.400(9) . ?
C43 C44 1.371(9) . ?
F15 C37 1.318(8) . ?
F10 C36 1.264(10) . ?
F6 C26 1.317(8) . ?
F14 C37 1.310(8) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(9) . ?
C24 H24 0.9300 . ?
C24 C23 1.399(10) . ?
C24 C25 1.359(10) . ?
C4 C1 1.556(9) . ?
C4 C5 1.527(9) . ?
C4 C6 1.518(10) . ?
F5 C26 1.328(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.348(9) . ?
C36 C35 1.533(12) . ?
C36 F12 1.291(10) . ?
C36 F11 1.321(11) . ?
C41 C40 1.534(9) . ?
C21 H21 0.9300 . ?
C1 C3 1.528(9) . ?
C28 C29 1.397(10) . ?
C28 C27 1.525(11) . ?
C23 C22 1.537(11) . ?
C35 C34 1.363(11) . ?
C31 C30 1.542(10) . ?
C45 C46 1.556(10) . ?
C45 C44 1.391(10) . ?
C34 H34 0.9300 . ?
C34 C33 1.392(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.366(8) . ?
C14 H14 0.9300 . ?
C8 H8 0.9300 . ?
C8 C13 1.387(8) . ?
C25 C26 1.520(10) . ?
C40 C39 1.389(9) . ?
C46 F29 1.292(11) . ?
C46 F30A 1.410(14) . ?
C46 F30B 1.268(12) . ?
C22 F2 1.269(11) . ?
C22 F1 1.290(12) . ?
C44 H44 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.388(10) . ?
F13 C37 1.311(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C39 H39 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C12 N5 1.439(7) 4_565 ?
C12 C13 1.383(8) . ?
F20 C27 1.302(11) . ?
C13 H13 0.9300 . ?
F21 C27 1.304(10) . ?
F19 C27 1.296(10) . ?
F9 C32 1.312(10) . ?
F8 C32 1.296(10) . ?
C33 C32 1.519(11) . ?
F7 C32 1.310(10) . ?
F30A F30B 0.971(12) . ?

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
O10 Tb1 O11 73.82(15) . . ?
O10 Tb1 O5 72.83(15) . . ?
O10 Tb1 O6 119.45(15) . . ?
O10 Tb1 O8 133.19(16) . . ?
O10 Tb1 O9 72.93(15) . . ?
O5 Tb1 O11 71.07(16) . . ?
O5 Tb1 O6 71.52(16) . . ?
O12 Tb1 O10 140.53(15) . . ?
O12 Tb1 O11 71.09(15) . . ?
O12 Tb1 O5 79.14(16) . . ?
O12 Tb1 O6 75.23(15) . . ?
O12 Tb1 O7 143.69(15) . . ?
O12 Tb1 O8 81.22(16) . . ?
O12 Tb1 O9 110.37(15) . . ?
O6 Tb1 O11 133.26(16) . . ?
O7 Tb1 O10 74.45(15) . . ?
O7 Tb1 O11 144.59(16) . . ?
O7 Tb1 O5 113.45(17) . . ?
O7 Tb1 O6 77.10(16) . . ?
O7 Tb1 O8 73.27(16) . . ?
O7 Tb1 O9 85.95(16) . . ?
O8 Tb1 O11 120.01(16) . . ?
O8 Tb1 O5 152.38(16) . . ?
O8 Tb1 O6 84.81(16) . . ?
O8 Tb1 O9 71.84(16) . . ?
O9 Tb1 O11 70.04(16) . . ?
O9 Tb1 O5 133.65(16) . . ?
O9 Tb1 O6 154.36(16) . . ?
O4 Cu2 O2 91.38(17) . . ?
O4 Cu2 N3 172.85(19) . . ?
O4 Cu2 N4 93.74(19) . . ?
O4 Cu2 O3 90.33(18) . . ?
O2 Cu2 N3 91.26(18) . . ?
O2 Cu2 N4 159.72(19) . . ?
O2 Cu2 O3 97.92(17) . . ?
N3 Cu2 O3 95.89(19) . . ?
N4 Cu2 N3 81.6(2) . . ?
N4 Cu2 O3 101.65(19) . . ?
C25 O4 Cu2 125.5(4) . . ?
N2 O2 Cu2 117.8(3) . . ?
C18 N3 Cu2 115.0(4) . . ?
C14 N3 Cu2 125.3(4) . . ?
C14 N3 C18 119.5(5) . . ?
C19 N4 Cu2 112.7(4) . . ?
C19 N4 C21 107.4(5) . . ?
C21 N4 Cu2 139.5(4) . . ?
O1 N1 C7 126.4(5) . . ?
O1 N1 C4 120.6(5) . . ?
C7 N1 C4 112.9(5) . . ?
C40 O10 Tb1 130.0(4) . . ?
C45 O11 Tb1 131.9(4) . . ?
C19 N5 C20 107.0(5) . . ?
C19 N5 C12 128.6(5) . 4_666 ?
C20 N5 C12 124.3(5) . 4_666 ?
C30 O5 Tb1 134.6(4) . . ?
C23 O3 Cu2 120.4(5) . . ?
C43 O12 Tb1 131.7(4) . . ?
C28 O6 Tb1 133.7(4) . . ?
N4 C19 N5 109.7(5) . . ?
N4 C19 C18 119.5(5) . . ?
N5 C19 C18 130.7(5) . . ?
N1 C7 C9 125.2(5) . . ?
N2 C7 N1 107.9(5) . . ?
N2 C7 C9 126.9(6) . . ?
O2 N2 C7 125.7(5) . . ?
O2 N2 C1 120.8(5) . . ?
C7 N2 C1 113.3(5) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.2(6) . . ?
C35 O7 Tb1 131.1(5) . . ?
C33 O8 Tb1 129.3(5) . . ?
C38 O9 Tb1 129.6(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.5(6) . . ?
C18 C17 H17 120.7 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C11 C10 C9 120.8(6) . . ?
C10 C9 C7 120.5(5) . . ?
C10 C9 C8 119.3(5) . . ?
C8 C9 C7 120.1(5) . . ?
N3 C18 C19 110.5(5) . . ?
N3 C18 C17 121.8(5) . . ?
C17 C18 C19 127.8(5) . . ?
F25 C42 C43 109.4(6) . . ?
F26 C42 F25 106.9(6) . . ?
F26 C42 C43 111.3(6) . . ?
F27 C42 F25 107.7(6) . . ?
F27 C42 F26 108.0(6) . . ?
F27 C42 C43 113.2(6) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
O9 C38 C37 114.6(6) . . ?
O9 C38 C39 127.7(6) . . ?
C39 C38 C37 117.7(6) . . ?
O12 C43 C42 112.6(5) . . ?
O12 C43 C44 128.7(6) . . ?
C44 C43 C42 118.7(6) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.1(6) . . ?
C14 C15 H15 120.5 . . ?
C23 C24 H24 117.5 . . ?
C25 C24 H24 117.5 . . ?
C25 C24 C23 125.0(6) . . ?
N1 C4 C1 100.6(5) . . ?
N1 C4 C5 105.4(5) . . ?
N1 C4 C6 108.2(5) . . ?
C5 C4 C1 114.2(6) . . ?
C6 C4 C1 115.4(6) . . ?
C6 C4 C5 111.8(6) . . ?
N5 C20 H20 126.8 . . ?
C21 C20 N5 106.4(5) . . ?
C21 C20 H20 126.8 . . ?
F10 C36 C35 113.3(8) . . ?
F10 C36 F12 108.6(10) . . ?
F10 C36 F11 108.6(8) . . ?
F12 C36 C35 112.1(7) . . ?
F12 C36 F11 101.8(9) . . ?
F11 C36 C35 111.8(9) . . ?
F16 C41 F17 107.2(5) . . ?
F16 C41 F18 106.4(6) . . ?
F16 C41 C40 111.1(6) . . ?
F17 C41 C40 113.9(6) . . ?
F18 C41 F17 107.6(6) . . ?
F18 C41 C40 110.3(5) . . ?
N4 C21 H21 125.2 . . ?
C20 C21 N4 109.6(6) . . ?
C20 C21 H21 125.2 . . ?
N2 C1 C2 110.2(5) . . ?
N2 C1 C4 101.2(5) . . ?
N2 C1 C3 104.5(5) . . ?
C2 C1 C4 115.3(6) . . ?
C2 C1 C3 110.8(5) . . ?
C3 C1 C4 113.8(6) . . ?
O6 C28 C29 127.2(7) . . ?
O6 C28 C27 114.8(7) . . ?
C29 C28 C27 118.0(7) . . ?
O3 C23 C24 128.2(7) . . ?
O3 C23 C22 115.4(7) . . ?
C24 C23 C22 116.4(7) . . ?
O7 C35 C36 114.2(8) . . ?
O7 C35 C34 127.3(7) . . ?
C34 C35 C36 118.4(8) . . ?
F22 C31 C30 110.1(6) . . ?
F23 C31 F22 107.3(6) . . ?
F23 C31 C30 112.1(7) . . ?
F24 C31 F22 107.6(7) . . ?
F24 C31 F23 107.5(7) . . ?
F24 C31 C30 112.0(7) . . ?
O11 C45 C46 114.0(6) . . ?
O11 C45 C44 127.8(6) . . ?
C44 C45 C46 118.1(6) . . ?
C35 C34 H34 118.4 . . ?
C35 C34 C33 123.3(7) . . ?
C33 C34 H34 118.4 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
N3 C14 C15 122.0(6) . . ?
N3 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C9 C8 H8 120.2 . . ?
C13 C8 C9 119.7(5) . . ?
C13 C8 H8 120.2 . . ?
O4 C25 C24 128.8(6) . . ?
O4 C25 C26 111.6(6) . . ?
C24 C25 C26 119.5(6) . . ?
O10 C40 C41 112.7(6) . . ?
O10 C40 C39 129.1(6) . . ?
C39 C40 C41 118.1(6) . . ?
F28 C46 C45 114.2(7) . . ?
F28 C46 F29 103.4(8) . . ?
F28 C46 F30A 92.9(8) . . ?
F29 C46 C45 111.4(7) . . ?
F29 C46 F30A 126.5(9) . . ?
F30A C46 C45 107.0(8) . . ?
F30B C46 F28 123.3(9) . . ?
F30B C46 C45 111.7(8) . . ?
F30B C46 F29 88.8(8) . . ?
F30B C46 F30A 42.1(6) . . ?
F3 C22 C23 113.3(7) . . ?
F3 C22 F1 107.5(9) . . ?
F2 C22 F3 108.0(8) . . ?
F2 C22 C23 111.3(8) . . ?
F2 C22 F1 104.5(10) . . ?
F1 C22 C23 111.8(7) . . ?
C43 C44 C45 120.3(6) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(7) . . ?
C30 C29 H29 119.2 . . ?
O5 C30 C31 115.1(7) . . ?
O5 C30 C29 127.3(7) . . ?
C29 C30 C31 117.6(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F4 C26 F5 107.5(7) . . ?
F4 C26 C25 111.5(6) . . ?
F6 C26 F4 107.4(6) . . ?
F6 C26 F5 106.7(6) . . ?
F6 C26 C25 114.1(7) . . ?
F5 C26 C25 109.3(6) . . ?
F15 C37 C38 109.6(6) . . ?
F14 C37 C38 114.5(6) . . ?
F14 C37 F15 107.1(7) . . ?
F14 C37 F13 107.8(7) . . ?
F13 C37 C38 111.2(6) . . ?
F13 C37 F15 106.2(6) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(6) . . ?
C40 C39 H39 119.7 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C12 N5 119.4(5) . 4_565 ?
C11 C12 C13 120.9(5) . . ?
C13 C12 N5 119.7(5) . 4_565 ?
C8 C13 H13 120.3 . . ?
C12 C13 C8 119.5(6) . . ?
C12 C13 H13 120.3 . . ?
O8 C33 C34 126.6(7) . . ?
O8 C33 C32 113.8(7) . . ?
C34 C33 C32 119.6(7) . . ?
F20 C27 C28 111.7(8) . . ?
F20 C27 F21 105.5(8) . . ?
F21 C27 C28 114.1(8) . . ?
F19 C27 C28 112.1(7) . . ?
F19 C27 F20 103.8(9) . . ?
F19 C27 F21 108.9(8) . . ?
F9 C32 C33 110.8(7) . . ?
F8 C32 F9 103.2(9) . . ?
F8 C32 C33 114.6(8) . . ?
F8 C32 F7 107.7(8) . . ?
F7 C32 F9 105.6(8) . . ?
F7 C32 C33 114.0(8) . . ?
F30B F30A C46 61.1(9) . . ?
F30A F30B C46 76.8(10) . . ?

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
Tb1 O10 C40 C41 -155.4(4) . . . . ?
Tb1 O10 C40 C39 20.6(10) . . . . ?
Tb1 O11 C45 C46 -159.8(5) . . . . ?
Tb1 O11 C45 C44 17.6(12) . . . . ?
Tb1 O5 C30 C31 160.2(5) . . . . ?
Tb1 O5 C30 C29 -18.8(11) . . . . ?
Tb1 O12 C43 C42 156.9(4) . . . . ?
Tb1 O12 C43 C44 -23.2(10) . . . . ?
Tb1 O6 C28 C29 14.3(11) . . . . ?
Tb1 O6 C28 C27 -168.1(5) . . . . ?
Tb1 O7 C35 C36 -164.7(5) . . . . ?
Tb1 O7 C35 C34 16.7(11) . . . . ?
Tb1 O8 C33 C34 -24.5(11) . . . . ?
Tb1 O8 C33 C32 155.5(5) . . . . ?
Tb1 O9 C38 C37 149.1(5) . . . . ?
Tb1 O9 C38 C39 -28.3(10) . . . . ?
Cu2 O4 C25 C24 -14.1(9) . . . . ?
Cu2 O4 C25 C26 168.7(4) . . . . ?
Cu2 O2 N2 C7 -95.0(6) . . . . ?
Cu2 O2 N2 C1 90.2(5) . . . . ?
Cu2 N3 C18 C19 -5.6(6) . . . . ?
Cu2 N3 C18 C17 173.5(5) . . . . ?
Cu2 N3 C14 C15 -173.3(5) . . . . ?
Cu2 N4 C19 N5 173.3(4) . . . . ?
Cu2 N4 C19 C18 -9.2(7) . . . . ?
Cu2 N4 C21 C20 -170.9(5) . . . . ?
Cu2 O3 C23 C24 4.1(9) . . . . ?
Cu2 O3 C23 C22 -176.6(5) . . . . ?
O4 C25 C26 F4 62.1(7) . . . . ?
O4 C25 C26 F6 -176.0(6) . . . . ?
O4 C25 C26 F5 -56.7(8) . . . . ?
O2 N2 C1 C2 -44.7(7) . . . . ?
O2 N2 C1 C4 -167.1(5) . . . . ?
O2 N2 C1 C3 74.4(6) . . . . ?
O1 N1 C7 N2 176.8(5) . . . . ?
O1 N1 C7 C9 -2.9(9) . . . . ?
O1 N1 C4 C1 -166.4(5) . . . . ?
O1 N1 C4 C5 74.7(7) . . . . ?
O1 N1 C4 C6 -44.9(8) . . . . ?
F25 C42 C43 O12 73.2(7) . . . . ?
F25 C42 C43 C44 -106.7(7) . . . . ?
F16 C41 C40 O10 -54.7(7) . . . . ?
F16 C41 C40 C39 128.8(6) . . . . ?
F26 C42 C43 O12 -44.7(8) . . . . ?
F26 C42 C43 C44 135.4(7) . . . . ?
F17 C41 C40 O10 -175.8(5) . . . . ?
F17 C41 C40 C39 7.7(9) . . . . ?
N4 C19 C18 N3 9.9(8) . . . . ?
N4 C19 C18 C17 -169.2(6) . . . . ?
N1 C7 N2 O2 177.2(5) . . . . ?
N1 C7 N2 C1 -7.7(7) . . . . ?
N1 C7 C9 C10 -21.8(9) . . . . ?
N1 C7 C9 C8 154.9(6) . . . . ?
N1 C4 C1 N2 -18.6(6) . . . . ?
N1 C4 C1 C2 -137.5(5) . . . . ?
N1 C4 C1 C3 93.0(6) . . . . ?
O10 C40 C39 C38 1.7(11) . . . . ?
O11 C45 C46 F28 -156.5(8) . . . . ?
O11 C45 C46 F29 -39.9(11) . . . . ?
O11 C45 C46 F30A 102.2(9) . . . . ?
O11 C45 C46 F30B 57.7(11) . . . . ?
O11 C45 C44 C43 5.9(12) . . . . ?
N5 C19 C18 N3 -173.2(6) . . . . ?
N5 C19 C18 C17 7.7(11) . . . . ?
N5 C20 C21 N4 -0.4(8) . . . . ?
N5 C12 C13 C8 -179.9(5) 4_565 . . . ?
O3 C23 C22 F3 -133.1(8) . . . . ?
O3 C23 C22 F2 105.0(10) . . . . ?
O3 C23 C22 F1 -11.4(12) . . . . ?
O12 C43 C44 C45 -3.4(12) . . . . ?
F22 C31 C30 O5 -106.2(8) . . . . ?
F22 C31 C30 C29 72.9(9) . . . . ?
O6 C28 C29 C30 0.1(12) . . . . ?
O6 C28 C27 F20 -61.7(9) . . . . ?
O6 C28 C27 F21 178.7(7) . . . . ?
O6 C28 C27 F19 54.3(11) . . . . ?
C19 N4 C21 C20 0.7(8) . . . . ?
C19 N5 C20 C21 -0.1(7) . . . . ?
F27 C42 C43 O12 -166.6(6) . . . . ?
F27 C42 C43 C44 13.4(9) . . . . ?
C7 N1 C4 C1 16.6(6) . . . . ?
C7 N1 C4 C5 -102.3(6) . . . . ?
C7 N1 C4 C6 138.0(6) . . . . ?
C7 N2 C1 C2 140.0(5) . . . . ?
C7 N2 C1 C4 17.5(6) . . . . ?
C7 N2 C1 C3 -100.9(6) . . . . ?
C7 C9 C8 C13 -177.2(5) . . . . ?
N2 C7 C9 C10 158.6(6) . . . . ?
N2 C7 C9 C8 -24.7(9) . . . . ?
C16 C17 C18 N3 0.8(9) . . . . ?
C16 C17 C18 C19 179.8(6) . . . . ?
C16 C15 C14 N3 0.0(11) . . . . ?
O7 C35 C34 C33 7.0(13) . . . . ?
O8 C33 C32 F9 -72.3(10) . . . . ?
O8 C33 C32 F8 44.0(11) . . . . ?
O8 C33 C32 F7 168.8(8) . . . . ?
O9 C38 C37 F15 -75.3(8) . . . . ?
O9 C38 C37 F14 164.4(7) . . . . ?
O9 C38 C37 F13 41.9(9) . . . . ?
O9 C38 C39 C40 2.4(11) . . . . ?
F23 C31 C30 O5 134.4(7) . . . . ?
F23 C31 C30 C29 -46.5(10) . . . . ?
F28 C46 F30A F30B 139.8(10) . . . . ?
F28 C46 F30B F30A -50.4(13) . . . . ?
C17 C16 C15 C14 -0.1(10) . . . . ?
C10 C9 C8 C13 -0.5(8) . . . . ?
C10 C11 C12 N5 179.6(5) . . . 4_565 ?
C10 C11 C12 C13 1.4(9) . . . . ?
C9 C7 N2 O2 -3.1(9) . . . . ?
C9 C7 N2 C1 172.0(5) . . . . ?
C9 C10 C11 C12 -0.7(9) . . . . ?
C9 C8 C13 C12 1.2(8) . . . . ?
F18 C41 C40 O10 63.1(7) . . . . ?
F18 C41 C40 C39 -113.4(7) . . . . ?
C18 N3 C14 C15 0.5(10) . . . . ?
C42 C43 C44 C45 176.5(6) . . . . ?
F24 C31 C30 O5 13.5(10) . . . . ?
F24 C31 C30 C29 -167.4(7) . . . . ?
F10 C36 C35 O7 -79.5(10) . . . . ?
F10 C36 C35 C34 99.3(11) . . . . ?
C15 C16 C17 C18 -0.3(10) . . . . ?
C24 C23 C22 F3 46.2(11) . . . . ?
C24 C23 C22 F2 -75.7(10) . . . . ?
C24 C23 C22 F1 167.9(9) . . . . ?
C24 C25 C26 F4 -115.4(7) . . . . ?
C24 C25 C26 F6 6.5(10) . . . . ?
C24 C25 C26 F5 125.8(7) . . . . ?
C4 N1 C7 N2 -6.4(7) . . . . ?
C4 N1 C7 C9 173.9(5) . . . . ?
C20 N5 C19 N4 0.6(7) . . . . ?
C20 N5 C19 C18 -176.6(6) . . . . ?
C36 C35 C34 C33 -171.6(7) . . . . ?
C41 C40 C39 C38 177.6(6) . . . . ?
C21 N4 C19 N5 -0.8(7) . . . . ?
C21 N4 C19 C18 176.7(6) . . . . ?
C28 C29 C30 O5 1.9(12) . . . . ?
C28 C29 C30 C31 -177.1(7) . . . . ?
C23 C24 C25 O4 2.5(11) . . . . ?
C23 C24 C25 C26 179.5(7) . . . . ?
C35 C34 C33 O8 -2.6(12) . . . . ?
C35 C34 C33 C32 177.4(7) . . . . ?
C45 C46 F30A F30B -103.8(10) . . . . ?
C45 C46 F30B F30A 91.7(11) . . . . ?
C34 C33 C32 F9 107.7(9) . . . . ?
C34 C33 C32 F8 -136.0(9) . . . . ?
C34 C33 C32 F7 -11.2(12) . . . . ?
C11 C10 C9 C7 176.9(5) . . . . ?
C11 C10 C9 C8 0.2(9) . . . . ?
C11 C12 C13 C8 -1.7(9) . . . . ?
F12 C36 C35 O7 43.8(11) . . . . ?
F12 C36 C35 C34 -137.5(9) . . . . ?
C14 N3 C18 C19 179.9(6) . . . . ?
C14 N3 C18 C17 -0.9(9) . . . . ?
C25 C24 C23 O3 2.3(12) . . . . ?
C25 C24 C23 C22 -176.9(7) . . . . ?
C46 C45 C44 C43 -176.8(7) . . . . ?
C44 C45 C46 F28 25.8(12) . . . . ?
C44 C45 C46 F29 142.4(8) . . . . ?
C44 C45 C46 F30A -75.5(10) . . . . ?
C44 C45 C46 F30B -120.0(9) . . . . ?
C29 C28 C27 F20 116.1(9) . . . . ?
C29 C28 C27 F21 -3.4(12) . . . . ?
C29 C28 C27 F19 -127.8(9) . . . . ?
C5 C4 C1 N2 93.7(6) . . . . ?
C5 C4 C1 C2 -25.2(8) . . . . ?
C5 C4 C1 C3 -154.7(6) . . . . ?
C37 C38 C39 C40 -175.0(6) . . . . ?
C39 C38 C37 F15 102.4(7) . . . . ?
C39 C38 C37 F14 -18.0(10) . . . . ?
C39 C38 C37 F13 -140.4(7) . . . . ?
C6 C4 C1 N2 -134.7(6) . . . . ?
C6 C4 C1 C2 106.4(7) . . . . ?
C6 C4 C1 C3 -23.2(8) . . . . ?
C12 N5 C19 N4 -176.9(6) 4_666 . . . ?
C12 N5 C19 C18 6.0(11) 4_666 . . . ?
C12 N5 C20 C21 177.4(6) 4_666 . . . ?
F11 C36 C35 O7 157.4(8) . . . . ?
F11 C36 C35 C34 -23.9(11) . . . . ?
F29 C46 F30A F30B 30.8(13) . . . . ?
F29 C46 F30B F30A -155.7(10) . . . . ?
C27 C28 C29 C30 -177.5(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
