# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc247tdm
_database_code_depnum_ccdc_archive 'CCDC 1973720'
loop_
_audit_author_name
_audit_author_address
'Meng Yang'
;Guangzhou University
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-10-13
_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         'C41 H25 Cu F30 N5 O13 Tb, C3 H7'
_chemical_formula_sum            'C44 H32 Cu F30 N5 O13 Tb'
_chemical_formula_weight         1631.23
_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 0.0030 0.0020 '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 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1890 4.4100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.654(3)
_cell_length_b                   13.533(3)
_cell_length_c                   18.382(4)
_cell_angle_alpha                83.29(3)
_cell_angle_beta                 87.52(3)
_cell_angle_gamma                71.40(3)
_cell_volume                     2962.9(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8243
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  0.667
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       elongated
_exptl_crystal_F_000             1598
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20244
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         1.597
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_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                10235
_reflns_number_total             14301
_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       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_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    ?
_refine_diff_density_max         2.045
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         11710
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.002
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1460
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H15A,H15B,H15C} of C15, {H16A,H16B,H16C} of C16, {H13A,
  H13B,H13C} of C13, {H14A,H14B,H14C} of C14, All C(H,H) groups
 At 1.5 times of:
  {H42A,H42B,H42C} of C42
2. Uiso/Uaniso restraints and constraints
Uanis(F15) \\sim Ueq, Uanis(F13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C42) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C44(H44A,H44B), C43(H43A,H43B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C8(H8), C24(H24), C34(H34), C5(H5), C29(H29), C39(H39),
 C19(H19), C2(H2), C6(H6)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C14(H14A,H14B,
 H14C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.51416(2) 0.38849(2) 0.28699(2) 0.01587(9) Uani 1 1 d . . . . .
Cu1 Cu 1.06083(5) -0.15909(4) 0.23109(3) 0.02183(15) Uani 1 1 d . . . . .
F10 F 0.9677(3) 0.3543(4) 0.2578(2) 0.0602(13) Uani 1 1 d . . . . .
F1 F 0.2333(3) 0.3479(3) 0.47332(17) 0.0372(8) Uani 1 1 d . . . . .
F14 F 0.7098(4) 0.6486(4) 0.2664(3) 0.0752(15) Uani 1 1 d . . . . .
F5 F 0.1558(3) 0.3005(3) 0.15534(19) 0.0451(9) Uani 1 1 d . . . . .
F2 F 0.3124(3) 0.1919(2) 0.44396(17) 0.0359(8) Uani 1 1 d . . . . .
F3 F 0.1441(3) 0.2744(3) 0.41312(18) 0.0375(9) Uani 1 1 d . . . . .
F7 F 0.6158(4) 0.4633(3) 0.02384(19) 0.0505(10) Uani 1 1 d . . . . .
F18 F 0.5857(4) 0.3038(3) 0.54984(18) 0.0488(10) Uani 1 1 d . . . . .
F12 F 0.8991(3) 0.2968(3) 0.3558(2) 0.0482(10) Uani 1 1 d . . . . .
F16 F 0.6527(5) 0.4251(3) 0.5693(2) 0.0657(14) Uani 1 1 d . . . . .
F4 F 0.3153(4) 0.2668(5) 0.1042(3) 0.0857(18) Uani 1 1 d . . . . .
F23 F 1.2870(4) 0.0647(3) 0.3236(2) 0.0607(12) Uani 1 1 d . . . . .
F21 F 1.2199(3) 0.1013(3) 0.0693(2) 0.0577(12) Uani 1 1 d . . . . .
F19 F 1.0467(3) 0.1646(3) 0.0788(2) 0.0580(12) Uani 1 1 d . . . . .
F25 F 0.9768(4) -0.3642(3) 0.4300(2) 0.0714(16) Uani 1 1 d . . . . .
F11 F 0.9504(3) 0.1998(3) 0.2696(2) 0.0538(11) Uani 1 1 d . . . . .
F9 F 0.7644(4) 0.4918(5) 0.0422(2) 0.0878(19) Uani 1 1 d . . . . .
F28 F 1.0168(4) -0.3517(4) 0.0541(2) 0.0684(13) Uani 1 1 d . . . . .
F8 F 0.6081(6) 0.5986(3) 0.0730(2) 0.097(2) Uani 1 1 d . . . . .
F24 F 1.3142(4) -0.0936(3) 0.3688(3) 0.0736(15) Uani 1 1 d . . . . .
F6 F 0.2138(5) 0.4254(4) 0.1090(2) 0.0838(18) Uani 1 1 d . . . . .
F26 F 1.1356(4) -0.4562(4) 0.3952(3) 0.0758(16) Uani 1 1 d . . . . .
F17 F 0.7543(4) 0.2868(3) 0.5211(2) 0.0612(12) Uani 1 1 d . . . . .
F27 F 0.9957(6) -0.4967(4) 0.3709(3) 0.0922(19) Uani 1 1 d . . . . .
F22 F 1.1672(5) 0.0251(4) 0.3969(3) 0.0773(15) Uani 1 1 d . . . . .
F13 F 0.5702(6) 0.7356(4) 0.3228(4) 0.120(3) Uani 1 1 d . U . . .
F30 F 0.8494(5) -0.2778(5) 0.0813(4) 0.101(2) Uani 1 1 d . . . . .
O1 O 0.8723(3) -0.0510(3) 0.2519(2) 0.0373(11) Uani 1 1 d . . . . .
O11 O 1.0711(3) -0.0556(3) 0.15000(18) 0.0243(8) Uani 1 1 d . . . . .
O9 O 0.5677(3) 0.3682(3) 0.40949(18) 0.0213(7) Uani 1 1 d . . . . .
O4 O 0.3659(3) 0.3662(3) 0.35912(17) 0.0185(7) Uani 1 1 d . . . . .
O13 O 1.0490(3) -0.2630(3) 0.3113(2) 0.0273(8) Uani 1 1 d . . . . .
O12 O 1.0031(3) -0.2254(3) 0.1609(2) 0.0265(8) Uani 1 1 d . . . . .
C11 C 0.7808(4) -0.0078(4) 0.3692(2) 0.0201(11) Uani 1 1 d . . . . .
C13 C 0.6223(5) 0.1071(4) 0.4449(3) 0.0264(12) Uani 1 1 d . . . . .
H13A H 0.5439 0.1446 0.4436 0.032 Uiso 1 1 calc GR . . . .
H13B H 0.6634 0.1557 0.4449 0.032 Uiso 1 1 calc GR . . . .
H13C H 0.6392 0.0585 0.4885 0.032 Uiso 1 1 calc GR . . . .
O6 O 0.5794(3) 0.4279(3) 0.16999(17) 0.0206(8) Uani 1 1 d . . . . .
O3 O 0.3279(3) 0.7537(3) 0.03968(18) 0.0233(8) Uani 1 1 d . . . . .
O2 O 0.5461(3) 0.2068(2) 0.30201(18) 0.0186(7) Uani 1 1 d . . . . .
C16 C 0.8214(5) -0.1241(4) 0.3981(3) 0.0337(15) Uani 1 1 d . . . . .
H16A H 0.8046 -0.1322 0.4494 0.040 Uiso 1 1 calc GR . . . .
H16B H 0.9005 -0.1517 0.3907 0.040 Uiso 1 1 calc GR . . . .
H16C H 0.7846 -0.1614 0.3722 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.8554(5) 0.0483(5) 0.3992(3) 0.0325(13) Uani 1 1 d . . . . .
H15A H 0.8294 0.1215 0.3813 0.039 Uiso 1 1 calc GR . . . .
H15B H 0.9309 0.0180 0.3831 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.8524 0.0405 0.4517 0.039 Uiso 1 1 calc GR . . . .
N2 N 0.6341(3) 0.1245(3) 0.3098(2) 0.0177(8) Uani 1 1 d . . . . .
O7 O 0.7104(3) 0.3153(3) 0.28804(19) 0.0217(8) Uani 1 1 d . . . . .
O5 O 0.3905(3) 0.3555(2) 0.20810(17) 0.0182(7) Uani 1 1 d . . . . .
N4 N 0.2499(4) 0.7231(3) 0.2080(2) 0.0265(10) Uani 1 1 d . . . . .
O10 O 1.1259(3) -0.0951(3) 0.29886(19) 0.0268(8) Uani 1 1 d . . . . .
C37 C 0.9436(6) -0.3460(5) 0.1075(4) 0.0458(17) Uani 1 1 d . . . . .
O8 O 0.5715(3) 0.5315(3) 0.30473(19) 0.0256(8) Uani 1 1 d . . . . .
N5 N 0.3698(4) 0.5608(3) 0.2334(2) 0.0206(9) Uani 1 1 d . . . . .
N3 N 0.2771(3) 0.6745(3) 0.1463(2) 0.0183(9) Uani 1 1 d . . . . .
N1 N 0.7916(4) 0.0059(3) 0.2872(2) 0.0220(10) Uani 1 1 d . . . . .
C7 C 0.2382(4) 0.7273(4) 0.0750(2) 0.0199(10) Uani 1 1 d . . . . .
H7A H 0.2147 0.6816 0.0470 0.024 Uiso 1 1 calc R . . . .
H7B H 0.1754 0.7900 0.0799 0.024 Uiso 1 1 calc R . . . .
C12 C 0.6546(4) 0.0479(3) 0.3787(2) 0.0194(11) Uani 1 1 d . . . . .
C3 C 0.4095(5) 0.7917(4) -0.0726(2) 0.0213(11) Uani 1 1 d . . . . .
H3 H 0.4786 0.7660 -0.0497 0.026 Uiso 1 1 calc R . . . .
C30 C 0.6705(5) 0.4388(4) 0.1473(3) 0.0222(11) Uani 1 1 d . . . . .
C23 C 0.2898(4) 0.3291(4) 0.3493(2) 0.0182(11) Uani 1 1 d . . . . .
C26 C 0.2465(5) 0.3291(5) 0.1468(3) 0.0341(14) Uani 1 1 d . . . . .
C27 C 0.9018(5) 0.2979(5) 0.2839(3) 0.0348(14) Uani 1 1 d . . . . .
C9 C 0.3078(5) 0.6521(4) 0.2588(3) 0.0259(12) Uani 1 1 d . . . . .
H9 H 0.3063 0.6634 0.3079 0.031 Uiso 1 1 calc R . . . .
C28 C 0.7846(4) 0.3419(4) 0.2502(3) 0.0229(11) Uani 1 1 d . . . . .
C8 C 0.3490(4) 0.5783(4) 0.1623(2) 0.0221(11) Uani 1 1 d . . . . .
H8 H 0.3799 0.5308 0.1285 0.027 Uiso 1 1 calc R . . . .
C4 C 0.3131(4) 0.7916(4) -0.0332(2) 0.0192(10) Uani 1 1 d . . . . .
C40 C 1.0214(5) -0.3418(4) 0.3041(3) 0.0306(13) Uani 1 1 d . . . . .
C33 C 1.1770(5) -0.0305(4) 0.2798(3) 0.0270(12) Uani 1 1 d . . . . .
C25 C 0.3012(4) 0.3343(4) 0.2175(3) 0.0194(11) Uani 1 1 d . . . . .
C10 C 0.7080(4) 0.0905(3) 0.2567(2) 0.0178(10) Uani 1 1 d . . . . .
C35 C 1.1280(4) 0.0059(4) 0.1519(3) 0.0235(11) Uani 1 1 d . . . . .
C36 C 1.1295(6) 0.0746(5) 0.0786(3) 0.0342(14) Uani 1 1 d . . . . .
C24 C 0.2474(5) 0.3175(4) 0.2841(3) 0.0226(11) Uani 1 1 d . . . . .
H24 H 0.1829 0.2986 0.2842 0.027 Uiso 1 1 calc R . . . .
C38 C 0.9815(5) -0.3109(4) 0.1745(3) 0.0322(13) Uani 1 1 d . . . . .
C22 C 0.2412(5) 0.2876(4) 0.4206(3) 0.0231(12) Uani 1 1 d . . . . .
C34 C 1.1833(5) 0.0209(4) 0.2103(3) 0.0302(13) Uani 1 1 d . . . . .
H34 H 1.2257 0.0662 0.2033 0.036 Uiso 1 1 calc R . . . .
C5 C 0.2103(5) 0.8295(4) -0.0669(3) 0.0262(12) Uani 1 1 d . . . . .
H5 H 0.1460 0.8290 -0.0406 0.031 Uiso 1 1 calc R . . . .
C20 C 0.6204(5) 0.4108(4) 0.4441(3) 0.0280(12) Uani 1 1 d . . . . .
C29 C 0.7727(5) 0.4018(4) 0.1826(3) 0.0271(12) Uani 1 1 d . . . . .
H29 H 0.8339 0.4174 0.1606 0.033 Uiso 1 1 calc R . . . .
C31 C 0.6645(5) 0.4997(4) 0.0709(3) 0.0325(14) Uani 1 1 d . . . . .
C18 C 0.6242(6) 0.5537(5) 0.3527(3) 0.0387(15) Uani 1 1 d . . . . .
C32 C 1.2359(6) -0.0078(5) 0.3426(3) 0.0402(15) Uani 1 1 d . . . . .
C39 C 0.9869(5) -0.3710(5) 0.2418(3) 0.0367(14) Uani 1 1 d . . . . .
H39 H 0.9670 -0.4319 0.2449 0.044 Uiso 1 1 calc R . . . .
C41 C 1.0290(6) -0.4145(5) 0.3765(3) 0.0424(17) Uani 1 1 d . . . . .
C21 C 0.6535(6) 0.3565(5) 0.5222(3) 0.0394(16) Uani 1 1 d . . . . .
C14 C 0.5818(5) -0.0206(4) 0.3717(3) 0.0290(13) Uani 1 1 d . . . . .
H14A H 0.5052 0.0226 0.3672 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.5903 -0.0705 0.4144 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.6040 -0.0571 0.3290 0.035 Uiso 1 1 calc GR . . . .
C19 C 0.6536(6) 0.4991(5) 0.4221(3) 0.0421(17) Uani 1 1 d . . . . .
H19 H 0.6950 0.5214 0.4534 0.051 Uiso 1 1 calc R . . . .
C17 C 0.6599(10) 0.6519(7) 0.3304(4) 0.075(3) Uani 1 1 d . . . . .
F29 F 0.9311(6) -0.4398(4) 0.1191(3) 0.092(2) Uani 1 1 d . . . . .
F20 F 1.1137(6) 0.0297(4) 0.0230(2) 0.103(2) Uani 1 1 d . . . . .
C2 C 0.4025(4) 0.8298(4) -0.1455(3) 0.0214(11) Uani 1 1 d . . . . .
H2 H 0.4667 0.8307 -0.1718 0.026 Uiso 1 1 calc R . . . .
C6 C 0.2039(5) 0.8679(4) -0.1399(3) 0.0268(12) Uani 1 1 d . . . . .
H6 H 0.1347 0.8947 -0.1625 0.032 Uiso 1 1 calc R . . . .
C1 C 0.2991(4) 0.8672(3) -0.1800(3) 0.0196(10) Uani 1 1 d . . . . .
C42 C 0.5610(10) 0.8891(9) 0.1624(6) 0.101(4) Uani 1 1 d . U . . .
H42A H 0.5178 0.8419 0.1650 0.151 Uiso 1 1 calc GR . . . .
H42B H 0.5188 0.9520 0.1830 0.151 Uiso 1 1 calc GR . . . .
H42C H 0.6287 0.8562 0.1895 0.151 Uiso 1 1 calc GR . . . .
C44 C 0.4863(7) 0.9844(6) 0.0404(4) 0.0557(19) Uani 1 1 d . . . . .
H44A H 0.4525 1.0475 0.0642 0.067 Uiso 1 1 calc R . . . .
H44B H 0.4324 0.9469 0.0414 0.067 Uiso 1 1 calc R . . . .
C43 C 0.5890(9) 0.9162(7) 0.0828(5) 0.077(3) Uani 1 1 d . . . . .
H43A H 0.6215 0.8520 0.0601 0.093 Uiso 1 1 calc R . . . .
H43B H 0.6438 0.9528 0.0808 0.093 Uiso 1 1 calc R . . . .
F15 F 0.7318(9) 0.6618(6) 0.3737(4) 0.162(3) Uani 1 1 d . 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
Tb1 O9 2.340(3) . ?
Tb1 O4 2.329(3) . ?
Tb1 O6 2.335(3) . ?
Tb1 O2 2.345(3) . ?
Tb1 O7 2.361(4) . ?
Tb1 O5 2.354(4) . ?
Tb1 O8 2.333(4) . ?
Tb1 N5 2.578(4) . ?
Cu1 O1 2.409(4) . ?
Cu1 O11 1.952(3) . ?
Cu1 O13 1.951(3) . ?
Cu1 O12 1.943(4) . ?
Cu1 N4 2.467(4) 1_645 ?
Cu1 O10 1.943(4) . ?
F10 C27 1.339(7) . ?
F1 C22 1.318(6) . ?
F14 C17 1.310(11) . ?
F5 C26 1.321(7) . ?
F2 C22 1.354(6) . ?
F3 C22 1.312(7) . ?
F7 C31 1.306(7) . ?
F18 C21 1.331(8) . ?
F12 C27 1.319(7) . ?
F16 C21 1.339(7) . ?
F4 C26 1.307(7) . ?
F23 C32 1.346(7) . ?
F21 C36 1.304(7) . ?
F19 C36 1.330(7) . ?
F25 C41 1.295(7) . ?
F11 C27 1.325(7) . ?
F9 C31 1.326(7) . ?
F28 C37 1.312(8) . ?
F8 C31 1.305(7) . ?
F24 C32 1.318(7) . ?
F6 C26 1.350(7) . ?
F26 C41 1.329(8) . ?
F17 C21 1.323(8) . ?
F27 C41 1.325(8) . ?
F22 C32 1.316(8) . ?
F13 C17 1.322(12) . ?
F30 C37 1.322(8) . ?
O1 N1 1.271(5) . ?
O11 C35 1.267(7) . ?
O9 C20 1.245(7) . ?
O4 C23 1.247(6) . ?
O13 C40 1.245(7) . ?
O12 C38 1.266(7) . ?
C11 C16 1.527(6) . ?
C11 C15 1.540(8) . ?
C11 N1 1.502(6) . ?
C11 C12 1.545(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 C12 1.506(7) . ?
O6 C30 1.256(6) . ?
O3 C7 1.407(6) . ?
O3 C4 1.375(5) . ?
O2 N2 1.299(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N2 C12 1.515(5) . ?
N2 C10 1.338(6) . ?
O7 C28 1.263(6) . ?
O5 C25 1.253(6) . ?
N4 Cu1 2.467(4) 1_465 ?
N4 N3 1.355(5) . ?
N4 C9 1.316(6) . ?
O10 C33 1.255(7) . ?
C37 C38 1.518(9) . ?
C37 F29 1.320(8) . ?
O8 C18 1.246(7) . ?
N5 C9 1.359(6) . ?
N5 C8 1.323(6) . ?
N3 C7 1.442(5) . ?
N3 C8 1.336(6) . ?
N1 C10 1.369(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C12 C14 1.519(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(7) . ?
C3 C2 1.374(6) . ?
C30 C29 1.388(8) . ?
C30 C31 1.534(6) . ?
C23 C24 1.379(7) . ?
C23 C22 1.546(6) . ?
C26 C25 1.517(7) . ?
C27 C28 1.539(8) . ?
C9 H9 0.9300 . ?
C28 C29 1.389(7) . ?
C8 H8 0.9300 . ?
C4 C5 1.382(7) . ?
C40 C39 1.386(9) . ?
C40 C41 1.546(7) . ?
C33 C34 1.392(7) . ?
C33 C32 1.513(8) . ?
C25 C24 1.406(7) . ?
C10 C1 1.453(6) 2_665 ?
C35 C36 1.547(7) . ?
C35 C34 1.376(8) . ?
C36 F20 1.302(7) . ?
C24 H24 0.9300 . ?
C38 C39 1.391(8) . ?
C34 H34 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.377(6) . ?
C20 C21 1.545(7) . ?
C20 C19 1.400(8) . ?
C29 H29 0.9300 . ?
C18 C19 1.399(7) . ?
C18 C17 1.542(9) . ?
C39 H39 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19 0.9300 . ?
C17 F15 1.282(10) . ?
C2 H2 0.9300 . ?
C2 C1 1.394(7) . ?
C6 H6 0.9300 . ?
C6 C1 1.383(7) . ?
C1 C10 1.453(6) 2_665 ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C43 1.521(13) . ?
C44 C44 1.550(15) 2_675 ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.518(12) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?

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
O9 Tb1 O2 85.88(12) . . ?
O9 Tb1 O7 73.73(13) . . ?
O9 Tb1 O5 143.52(12) . . ?
O9 Tb1 N5 119.77(13) . . ?
O4 Tb1 O9 72.59(12) . . ?
O4 Tb1 O6 147.40(12) . . ?
O4 Tb1 O2 75.21(12) . . ?
O4 Tb1 O7 136.57(11) . . ?
O4 Tb1 O5 73.31(12) . . ?
O4 Tb1 O8 116.68(13) . . ?
O4 Tb1 N5 84.57(12) . . ?
O6 Tb1 O9 139.61(13) . . ?
O6 Tb1 O2 106.36(12) . . ?
O6 Tb1 O7 72.46(12) . . ?
O6 Tb1 O5 76.08(12) . . ?
O6 Tb1 N5 74.13(12) . . ?
O2 Tb1 O7 75.79(12) . . ?
O2 Tb1 O5 73.23(12) . . ?
O2 Tb1 N5 140.85(14) . . ?
O7 Tb1 N5 136.66(12) . . ?
O5 Tb1 O7 126.67(12) . . ?
O5 Tb1 N5 68.94(13) . . ?
O8 Tb1 O9 72.63(12) . . ?
O8 Tb1 O6 78.99(13) . . ?
O8 Tb1 O2 149.44(12) . . ?
O8 Tb1 O7 77.43(13) . . ?
O8 Tb1 O5 136.04(11) . . ?
O8 Tb1 N5 69.71(14) . . ?
O1 Cu1 N4 177.00(17) . 1_645 ?
O11 Cu1 O1 88.46(14) . . ?
O11 Cu1 N4 92.79(15) . 1_645 ?
O13 Cu1 O1 91.22(14) . . ?
O13 Cu1 O11 179.15(18) . . ?
O13 Cu1 N4 87.49(15) . 1_645 ?
O12 Cu1 O1 88.31(16) . . ?
O12 Cu1 O11 87.04(16) . . ?
O12 Cu1 O13 92.16(16) . . ?
O12 Cu1 N4 89.03(16) . 1_645 ?
O10 Cu1 O1 94.38(16) . . ?
O10 Cu1 O11 91.92(16) . . ?
O10 Cu1 O13 88.89(16) . . ?
O10 Cu1 O12 177.09(16) . . ?
O10 Cu1 N4 88.31(16) . 1_645 ?
N1 O1 Cu1 156.7(4) . . ?
C35 O11 Cu1 123.9(3) . . ?
C20 O9 Tb1 133.6(3) . . ?
C23 O4 Tb1 133.5(3) . . ?
C40 O13 Cu1 124.7(4) . . ?
C38 O12 Cu1 125.2(4) . . ?
C16 C11 C15 109.6(5) . . ?
C16 C11 C12 115.3(4) . . ?
C15 C11 C12 113.9(4) . . ?
N1 C11 C16 110.5(4) . . ?
N1 C11 C15 106.3(4) . . ?
N1 C11 C12 100.5(4) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
C30 O6 Tb1 132.4(3) . . ?
C4 O3 C7 116.0(4) . . ?
N2 O2 Tb1 134.9(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 N2 C12 122.1(4) . . ?
O2 N2 C10 125.0(4) . . ?
C10 N2 C12 112.4(4) . . ?
C28 O7 Tb1 131.0(3) . . ?
C25 O5 Tb1 134.0(3) . . ?
N3 N4 Cu1 122.5(3) . 1_465 ?
C9 N4 Cu1 122.4(3) . 1_465 ?
C9 N4 N3 103.0(4) . . ?
C33 O10 Cu1 124.3(3) . . ?
F28 C37 F30 105.7(6) . . ?
F28 C37 C38 110.8(6) . . ?
F28 C37 F29 105.7(6) . . ?
F30 C37 C38 111.5(6) . . ?
F29 C37 F30 108.8(6) . . ?
F29 C37 C38 113.9(6) . . ?
C18 O8 Tb1 135.8(3) . . ?
C9 N5 Tb1 136.3(3) . . ?
C8 N5 Tb1 120.3(3) . . ?
C8 N5 C9 103.2(4) . . ?
N4 N3 C7 122.1(4) . . ?
C8 N3 N4 109.7(4) . . ?
C8 N3 C7 128.0(4) . . ?
O1 N1 C11 123.4(4) . . ?
O1 N1 C10 124.9(4) . . ?
C10 N1 C11 111.5(4) . . ?
O3 C7 N3 106.9(4) . . ?
O3 C7 H7A 110.3 . . ?
O3 C7 H7B 110.3 . . ?
N3 C7 H7A 110.3 . . ?
N3 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C13 C12 C11 115.4(4) . . ?
C13 C12 N2 109.7(4) . . ?
C13 C12 C14 111.2(4) . . ?
N2 C12 C11 99.4(3) . . ?
N2 C12 C14 105.5(4) . . ?
C14 C12 C11 114.5(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(5) . . ?
O6 C30 C29 127.7(4) . . ?
O6 C30 C31 114.1(5) . . ?
C29 C30 C31 118.2(5) . . ?
O4 C23 C24 128.6(4) . . ?
O4 C23 C22 114.3(4) . . ?
C24 C23 C22 117.0(5) . . ?
F5 C26 F6 105.5(5) . . ?
F5 C26 C25 115.0(5) . . ?
F4 C26 F5 107.9(6) . . ?
F4 C26 F6 106.6(5) . . ?
F4 C26 C25 112.2(5) . . ?
F6 C26 C25 109.1(5) . . ?
F10 C27 C28 111.9(4) . . ?
F12 C27 F10 107.1(6) . . ?
F12 C27 F11 106.8(5) . . ?
F12 C27 C28 112.2(5) . . ?
F11 C27 F10 108.0(5) . . ?
F11 C27 C28 110.6(5) . . ?
N4 C9 N5 114.1(4) . . ?
N4 C9 H9 122.9 . . ?
N5 C9 H9 122.9 . . ?
O7 C28 C27 114.1(4) . . ?
O7 C28 C29 127.8(5) . . ?
C29 C28 C27 118.0(5) . . ?
N5 C8 N3 110.0(4) . . ?
N5 C8 H8 125.0 . . ?
N3 C8 H8 125.0 . . ?
O3 C4 C3 115.8(4) . . ?
O3 C4 C5 123.8(4) . . ?
C5 C4 C3 120.4(4) . . ?
O13 C40 C39 129.0(5) . . ?
O13 C40 C41 112.8(6) . . ?
C39 C40 C41 118.2(5) . . ?
O10 C33 C34 128.1(5) . . ?
O10 C33 C32 113.0(5) . . ?
C34 C33 C32 118.9(5) . . ?
O5 C25 C26 113.8(4) . . ?
O5 C25 C24 127.8(5) . . ?
C24 C25 C26 118.3(5) . . ?
N2 C10 N1 107.4(4) . . ?
N2 C10 C1 127.0(4) . 2_665 ?
N1 C10 C1 125.6(4) . 2_665 ?
O11 C35 C36 113.8(5) . . ?
O11 C35 C34 128.4(5) . . ?
C34 C35 C36 117.8(5) . . ?
F21 C36 F19 105.1(5) . . ?
F21 C36 C35 113.0(5) . . ?
F19 C36 C35 109.2(5) . . ?
F20 C36 F21 110.6(6) . . ?
F20 C36 F19 107.1(6) . . ?
F20 C36 C35 111.6(5) . . ?
C23 C24 C25 120.3(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
O12 C38 C37 113.1(5) . . ?
O12 C38 C39 127.6(6) . . ?
C39 C38 C37 119.3(6) . . ?
F1 C22 F2 107.1(4) . . ?
F1 C22 C23 111.9(4) . . ?
F2 C22 C23 107.8(4) . . ?
F3 C22 F1 108.7(4) . . ?
F3 C22 F2 106.2(4) . . ?
F3 C22 C23 114.7(4) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(5) . . ?
C35 C34 H34 119.4 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 H5 120.3 . . ?
O9 C20 C21 114.1(5) . . ?
O9 C20 C19 129.3(5) . . ?
C19 C20 C21 116.6(5) . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
F7 C31 F9 104.7(5) . . ?
F7 C31 C30 111.8(5) . . ?
F9 C31 C30 112.7(5) . . ?
F8 C31 F7 107.7(6) . . ?
F8 C31 F9 109.1(6) . . ?
F8 C31 C30 110.7(5) . . ?
O8 C18 C19 127.0(5) . . ?
O8 C18 C17 114.4(5) . . ?
C19 C18 C17 118.6(6) . . ?
F23 C32 C33 113.6(5) . . ?
F24 C32 F23 106.2(6) . . ?
F24 C32 C33 110.0(5) . . ?
F22 C32 F23 107.0(5) . . ?
F22 C32 F24 107.5(6) . . ?
F22 C32 C33 112.1(6) . . ?
C40 C39 C38 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
F25 C41 F26 107.4(6) . . ?
F25 C41 F27 110.0(6) . . ?
F25 C41 C40 112.4(5) . . ?
F26 C41 C40 108.6(5) . . ?
F27 C41 F26 104.1(5) . . ?
F27 C41 C40 113.8(6) . . ?
F18 C21 F16 106.8(5) . . ?
F18 C21 C20 112.7(5) . . ?
F16 C21 C20 112.1(5) . . ?
F17 C21 F18 106.2(5) . . ?
F17 C21 F16 108.9(5) . . ?
F17 C21 C20 109.9(5) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.2 . . ?
F14 C17 F13 105.4(6) . . ?
F14 C17 C18 112.0(7) . . ?
F13 C17 C18 109.3(8) . . ?
F15 C17 F14 103.8(10) . . ?
F15 C17 F13 112.6(9) . . ?
F15 C17 C18 113.4(6) . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C1 120.9(5) . . ?
C1 C6 H6 119.6 . . ?
C2 C1 C10 119.7(4) . 2_665 ?
C6 C1 C10 120.8(4) . 2_665 ?
C6 C1 C2 119.5(4) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.2 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.7 . . ?
C44 C44 H44A 109.1 2_675 . ?
C44 C44 H44B 109.1 2_675 . ?
H44A C44 H44B 107.8 . . ?
C43 C44 C44 112.4(9) . 2_675 ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.2 . . ?
C42 C43 C44 111.6(8) . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?

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 O9 C20 C21 -169.4(4) . . . . ?
Tb1 O9 C20 C19 10.2(10) . . . . ?
Tb1 O4 C23 C24 -22.3(7) . . . . ?
Tb1 O4 C23 C22 155.3(3) . . . . ?
Tb1 O6 C30 C29 20.2(8) . . . . ?
Tb1 O6 C30 C31 -160.5(3) . . . . ?
Tb1 O2 N2 C12 116.8(4) . . . . ?
Tb1 O2 N2 C10 -72.0(6) . . . . ?
Tb1 O7 C28 C27 160.9(4) . . . . ?
Tb1 O7 C28 C29 -21.4(8) . . . . ?
Tb1 O5 C25 C26 174.9(3) . . . . ?
Tb1 O5 C25 C24 -3.8(7) . . . . ?
Tb1 O8 C18 C19 -10.9(12) . . . . ?
Tb1 O8 C18 C17 168.5(6) . . . . ?
Tb1 N5 C9 N4 174.9(4) . . . . ?
Tb1 N5 C8 N3 -176.2(3) . . . . ?
Cu1 O1 N1 C11 -30.5(12) . . . . ?
Cu1 O1 N1 C10 145.2(7) . . . . ?
Cu1 O11 C35 C36 175.7(3) . . . . ?
Cu1 O11 C35 C34 -7.0(8) . . . . ?
Cu1 O13 C40 C39 -4.4(9) . . . . ?
Cu1 O13 C40 C41 175.2(4) . . . . ?
Cu1 O12 C38 C37 -176.8(4) . . . . ?
Cu1 O12 C38 C39 4.6(9) . . . . ?
Cu1 N4 N3 C7 41.6(6) 1_465 . . . ?
Cu1 N4 N3 C8 -143.3(4) 1_465 . . . ?
Cu1 N4 C9 N5 142.8(4) 1_465 . . . ?
Cu1 O10 C33 C34 11.0(8) . . . . ?
Cu1 O10 C33 C32 -170.0(4) . . . . ?
F10 C27 C28 O7 -158.3(5) . . . . ?
F10 C27 C28 C29 23.7(8) . . . . ?
F5 C26 C25 O5 176.0(5) . . . . ?
F5 C26 C25 C24 -5.1(8) . . . . ?
F12 C27 C28 O7 -37.9(7) . . . . ?
F12 C27 C28 C29 144.1(5) . . . . ?
F4 C26 C25 O5 52.2(7) . . . . ?
F4 C26 C25 C24 -129.0(6) . . . . ?
F11 C27 C28 O7 81.2(6) . . . . ?
F11 C27 C28 C29 -96.8(6) . . . . ?
F28 C37 C38 O12 54.8(7) . . . . ?
F28 C37 C38 C39 -126.5(6) . . . . ?
F6 C26 C25 O5 -65.7(6) . . . . ?
F6 C26 C25 C24 113.2(6) . . . . ?
F30 C37 C38 O12 -62.6(8) . . . . ?
F30 C37 C38 C39 116.1(7) . . . . ?
O1 N1 C10 N2 174.9(5) . . . . ?
O1 N1 C10 C1 -3.8(9) . . . 2_665 ?
O11 C35 C36 F21 -151.8(5) . . . . ?
O11 C35 C36 F19 91.7(6) . . . . ?
O11 C35 C36 F20 -26.5(8) . . . . ?
O11 C35 C34 C33 -3.5(9) . . . . ?
O9 C20 C21 F18 -25.6(7) . . . . ?
O9 C20 C21 F16 -146.2(6) . . . . ?
O9 C20 C21 F17 92.5(6) . . . . ?
O9 C20 C19 C18 2.0(11) . . . . ?
O4 C23 C24 C25 9.8(8) . . . . ?
O4 C23 C22 F1 38.5(6) . . . . ?
O4 C23 C22 F2 -79.1(5) . . . . ?
O4 C23 C22 F3 162.9(4) . . . . ?
O13 C40 C39 C38 1.6(10) . . . . ?
O13 C40 C41 F25 51.5(8) . . . . ?
O13 C40 C41 F26 -67.2(7) . . . . ?
O13 C40 C41 F27 177.4(6) . . . . ?
O12 C38 C39 C40 -1.6(10) . . . . ?
C11 N1 C10 N2 -8.9(6) . . . . ?
C11 N1 C10 C1 172.5(5) . . . 2_665 ?
O6 C30 C29 C28 2.4(9) . . . . ?
O6 C30 C31 F7 -49.6(7) . . . . ?
O6 C30 C31 F9 -167.1(5) . . . . ?
O6 C30 C31 F8 70.5(7) . . . . ?
O3 C4 C5 C6 178.5(5) . . . . ?
O2 N2 C12 C11 -162.1(4) . . . . ?
O2 N2 C12 C13 -40.7(6) . . . . ?
O2 N2 C12 C14 79.1(5) . . . . ?
O2 N2 C10 N1 176.6(4) . . . . ?
O2 N2 C10 C1 -4.8(8) . . . 2_665 ?
C16 C11 N1 O1 -37.3(7) . . . . ?
C16 C11 N1 C10 146.4(5) . . . . ?
C16 C11 C12 C13 96.8(5) . . . . ?
C16 C11 C12 N2 -146.0(4) . . . . ?
C16 C11 C12 C14 -34.2(6) . . . . ?
C15 C11 N1 O1 81.5(6) . . . . ?
C15 C11 N1 C10 -94.8(5) . . . . ?
C15 C11 C12 C13 -31.2(5) . . . . ?
C15 C11 C12 N2 86.0(4) . . . . ?
C15 C11 C12 C14 -162.1(4) . . . . ?
O7 C28 C29 C30 -1.4(9) . . . . ?
O5 C25 C24 C23 3.4(8) . . . . ?
N4 N3 C7 O3 102.5(5) . . . . ?
N4 N3 C8 N5 0.7(6) . . . . ?
O10 C33 C34 C35 1.3(9) . . . . ?
O10 C33 C32 F23 -177.3(5) . . . . ?
O10 C33 C32 F24 63.8(7) . . . . ?
O10 C33 C32 F22 -55.8(7) . . . . ?
C37 C38 C39 C40 179.8(6) . . . . ?
O8 C18 C19 C20 -1.8(12) . . . . ?
O8 C18 C17 F14 -49.9(10) . . . . ?
O8 C18 C17 F13 66.4(9) . . . . ?
O8 C18 C17 F15 -167.0(9) . . . . ?
N3 N4 C9 N5 -0.3(6) . . . . ?
N1 C11 C12 C13 -144.5(4) . . . . ?
N1 C11 C12 N2 -27.3(4) . . . . ?
N1 C11 C12 C14 84.6(4) . . . . ?
C7 O3 C4 C3 -163.8(4) . . . . ?
C7 O3 C4 C5 17.3(7) . . . . ?
C7 N3 C8 N5 175.5(5) . . . . ?
C12 C11 N1 O1 -159.5(5) . . . . ?
C12 C11 N1 C10 24.2(5) . . . . ?
C12 N2 C10 N1 -11.5(6) . . . . ?
C12 N2 C10 C1 167.1(5) . . . 2_665 ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C3 C2 C1 C10 178.6(5) . . . 2_665 ?
C3 C2 C1 C6 1.6(7) . . . . ?
C26 C25 C24 C23 -175.3(5) . . . . ?
C27 C28 C29 C30 176.3(5) . . . . ?
C9 N4 N3 C7 -175.4(5) . . . . ?
C9 N4 N3 C8 -0.3(6) . . . . ?
C9 N5 C8 N3 -0.9(6) . . . . ?
C8 N5 C9 N4 0.7(7) . . . . ?
C8 N3 C7 O3 -71.7(6) . . . . ?
C4 O3 C7 N3 171.0(4) . . . . ?
C4 C3 C2 C1 -0.8(7) . . . . ?
C4 C5 C6 C1 1.3(9) . . . . ?
C10 N2 C12 C11 25.7(5) . . . . ?
C10 N2 C12 C13 147.1(5) . . . . ?
C10 N2 C12 C14 -93.1(5) . . . . ?
C36 C35 C34 C33 173.8(5) . . . . ?
C24 C23 C22 F1 -143.6(5) . . . . ?
C24 C23 C22 F2 98.8(5) . . . . ?
C24 C23 C22 F3 -19.2(6) . . . . ?
C22 C23 C24 C25 -167.7(4) . . . . ?
C34 C33 C32 F23 1.8(8) . . . . ?
C34 C33 C32 F24 -117.1(6) . . . . ?
C34 C33 C32 F22 123.3(6) . . . . ?
C34 C35 C36 F21 30.5(8) . . . . ?
C34 C35 C36 F19 -86.0(7) . . . . ?
C34 C35 C36 F20 155.9(6) . . . . ?
C5 C6 C1 C10 -178.9(5) . . . 2_665 ?
C5 C6 C1 C2 -1.9(8) . . . . ?
C29 C30 C31 F7 129.8(6) . . . . ?
C29 C30 C31 F9 12.2(8) . . . . ?
C29 C30 C31 F8 -110.2(7) . . . . ?
C31 C30 C29 C28 -176.9(5) . . . . ?
C32 C33 C34 C35 -177.7(5) . . . . ?
C39 C40 C41 F25 -128.9(7) . . . . ?
C39 C40 C41 F26 112.5(7) . . . . ?
C39 C40 C41 F27 -3.0(9) . . . . ?
C41 C40 C39 C38 -178.0(6) . . . . ?
C21 C20 C19 C18 -178.5(6) . . . . ?
C19 C20 C21 F18 154.7(6) . . . . ?
C19 C20 C21 F16 34.2(8) . . . . ?
C19 C20 C21 F17 -87.1(7) . . . . ?
C19 C18 C17 F14 129.5(8) . . . . ?
C19 C18 C17 F13 -114.2(8) . . . . ?
C19 C18 C17 F15 12.4(14) . . . . ?
C17 C18 C19 C20 178.9(7) . . . . ?
F29 C37 C38 O12 173.8(6) . . . . ?
F29 C37 C38 C39 -7.5(10) . . . . ?
C2 C3 C4 O3 -178.9(4) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C44 C44 C43 C42 178.3(9) 2_675 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc247tfn
_database_code_depnum_ccdc_archive 'CCDC 1973721'
loop_
_audit_author_name
_audit_author_address
'Meng Yang'
;Guangzhou University
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-10-15
_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         'C16 H20 N5 O3'
_chemical_formula_sum            'C16 H20 N5 O3'
_chemical_formula_weight         330.37
_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 0.0030 0.0020 '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'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2257(18)
_cell_length_b                   16.713(3)
_cell_length_c                   21.020(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3241.1(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5558
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8864
_cell_measurement_theta_min      2.6230
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28033
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.920
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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                2589
_reflns_number_total             3880
_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         0.238
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C2(H2), C3(H3), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_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
O1 O 0.1504(2) 0.28802(11) 0.19260(8) 0.0382(4) Uani 1 1 d . . . . .
O2 O 0.23206(19) 0.38338(10) -0.01114(8) 0.0348(4) Uani 1 1 d . . . . .
O3 O 0.75570(17) 0.48433(9) 0.17661(8) 0.0304(4) Uani 1 1 d . . . . .
N1 N 0.1338(2) 0.30683(11) 0.13428(9) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.1708(2) 0.35296(11) 0.03841(9) 0.0262(4) Uani 1 1 d . . . . .
N3 N 0.9455(2) 0.57337(11) 0.17423(9) 0.0276(4) Uani 1 1 d . . . . .
C9 C 0.9814(3) 0.62609(14) 0.21960(11) 0.0301(5) Uani 1 1 d . . . . .
H9 H 0.9167 0.6608 0.2393 0.036 Uiso 1 1 calc R . . . .
C8 C 1.1670(3) 0.56331(15) 0.19210(12) 0.0350(6) Uani 1 1 d . . . . .
H8 H 1.2631 0.5466 0.1905 0.042 Uiso 1 1 calc R . . . .
C1 C 0.3614(2) 0.38668(13) 0.11855(11) 0.0257(5) Uani 1 1 d . . . . .
C2 C 0.4225(3) 0.44971(13) 0.08374(11) 0.0273(5) Uani 1 1 d . . . . .
H2 H 0.3747 0.4689 0.0479 0.033 Uiso 1 1 calc R . . . .
C3 C 0.5532(2) 0.48407(13) 0.10184(11) 0.0273(5) Uani 1 1 d . . . . .
H3 H 0.5929 0.5257 0.0782 0.033 Uiso 1 1 calc R . . . .
C4 C 0.6238(2) 0.45582(14) 0.15552(11) 0.0272(5) Uani 1 1 d . . . . .
C5 C 0.5644(3) 0.39393(14) 0.19123(11) 0.0309(5) Uani 1 1 d . . . . .
H5 H 0.6118 0.3757 0.2275 0.037 Uiso 1 1 calc R . . . .
C6 C 0.4346(3) 0.35947(14) 0.17269(11) 0.0299(5) Uani 1 1 d . . . . .
H6 H 0.3957 0.3178 0.1965 0.036 Uiso 1 1 calc R . . . .
C7 C 0.8068(3) 0.55570(14) 0.14704(12) 0.0295(5) Uani 1 1 d . . . . .
H7A H 0.7399 0.5994 0.1547 0.035 Uiso 1 1 calc R . . . .
H7B H 0.8155 0.5480 0.1015 0.035 Uiso 1 1 calc R . . . .
N5 N 1.1214(2) 0.62197(13) 0.23247(10) 0.0349(5) Uani 1 1 d . . . . .
N4 N 1.0661(2) 0.53185(13) 0.15543(10) 0.0328(5) Uani 1 1 d . . . . .
C10 C 0.2258(2) 0.35053(13) 0.09810(10) 0.0253(5) Uani 1 1 d . . . . .
C11 C 0.0142(2) 0.26996(13) 0.09641(11) 0.0283(5) Uani 1 1 d . . . . .
C12 C 0.0187(2) 0.32156(13) 0.03500(11) 0.0264(5) Uani 1 1 d . . . . .
C13 C 0.0583(3) 0.18304(14) 0.08526(13) 0.0389(6) Uani 1 1 d . . . . .
H13A H 0.0636 0.1556 0.1253 0.058 Uiso 1 1 calc GR . . . .
H13B H 0.1514 0.1814 0.0648 0.058 Uiso 1 1 calc GR . . . .
H13C H -0.0123 0.1574 0.0586 0.058 Uiso 1 1 calc GR . . . .
C14 C -0.1266(3) 0.27453(17) 0.13406(13) 0.0393(6) Uani 1 1 d . . . . .
H14A H -0.1183 0.2424 0.1718 0.059 Uiso 1 1 calc GR . . . .
H14B H -0.2050 0.2550 0.1084 0.059 Uiso 1 1 calc GR . . . .
H14C H -0.1451 0.3291 0.1458 0.059 Uiso 1 1 calc GR . . . .
C15 C -0.0030(3) 0.27546(14) -0.02656(12) 0.0357(6) Uani 1 1 d . . . . .
H15A H 0.0716 0.2357 -0.0307 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.0018 0.3117 -0.0619 0.054 Uiso 1 1 calc GR . . . .
H15C H -0.0961 0.2498 -0.0260 0.054 Uiso 1 1 calc GR . . . .
C16 C -0.0812(3) 0.39487(15) 0.03677(13) 0.0339(6) Uani 1 1 d . . . . .
H16A H -0.0640 0.4274 -0.0001 0.051 Uiso 1 1 calc GR . . . .
H16B H -0.0618 0.4255 0.0745 0.051 Uiso 1 1 calc GR . . . .
H16C H -0.1805 0.3776 0.0371 0.051 Uiso 1 1 calc GR . . . .


_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
O1 N1 1.275(3) . ?
O2 N2 1.290(2) . ?
O3 C4 1.380(3) . ?
O3 C7 1.425(3) . ?
N1 C10 1.354(3) . ?
N1 C11 1.493(3) . ?
N2 C10 1.354(3) . ?
N2 C12 1.500(3) . ?
N3 C9 1.340(3) . ?
N3 C7 1.433(3) . ?
N3 N4 1.369(3) . ?
C9 H9 0.9300 . ?
C9 N5 1.321(3) . ?
C8 H8 0.9300 . ?
C8 N5 1.363(3) . ?
C8 N4 1.318(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.399(3) . ?
C1 C10 1.454(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 C5 1.391(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C11 C12 1.553(3) . ?
C11 C13 1.527(3) . ?
C11 C14 1.523(3) . ?
C12 C15 1.519(3) . ?
C12 C16 1.534(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C4 O3 C7 116.13(18) . . ?
O1 N1 C10 126.69(19) . . ?
O1 N1 C11 120.00(18) . . ?
C10 N1 C11 112.73(18) . . ?
O2 N2 C10 126.56(19) . . ?
O2 N2 C12 120.63(18) . . ?
C10 N2 C12 112.63(18) . . ?
C9 N3 C7 129.8(2) . . ?
C9 N3 N4 109.77(19) . . ?
N4 N3 C7 120.42(19) . . ?
N3 C9 H9 124.7 . . ?
N5 C9 N3 110.6(2) . . ?
N5 C9 H9 124.7 . . ?
N5 C8 H8 122.2 . . ?
N4 C8 H8 122.2 . . ?
N4 C8 N5 115.6(2) . . ?
C2 C1 C10 120.3(2) . . ?
C6 C1 C2 118.3(2) . . ?
C6 C1 C10 121.4(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3 120.3 . . ?
O3 C4 C3 124.0(2) . . ?
O3 C4 C5 115.5(2) . . ?
C3 C4 C5 120.5(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 H6 119.6 . . ?
O3 C7 N3 107.10(18) . . ?
O3 C7 H7A 110.3 . . ?
O3 C7 H7B 110.3 . . ?
N3 C7 H7A 110.3 . . ?
N3 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C9 N5 C8 102.2(2) . . ?
C8 N4 N3 101.7(2) . . ?
N1 C10 N2 107.53(19) . . ?
N1 C10 C1 126.7(2) . . ?
N2 C10 C1 125.7(2) . . ?
N1 C11 C12 101.21(17) . . ?
N1 C11 C13 106.13(19) . . ?
N1 C11 C14 109.4(2) . . ?
C13 C11 C12 113.2(2) . . ?
C14 C11 C12 115.3(2) . . ?
C14 C11 C13 110.8(2) . . ?
N2 C12 C11 100.34(17) . . ?
N2 C12 C15 109.97(19) . . ?
N2 C12 C16 106.36(18) . . ?
C15 C12 C11 115.02(19) . . ?
C15 C12 C16 110.3(2) . . ?
C16 C12 C11 114.05(19) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
O1 N1 C10 N2 176.9(2) . . . . ?
O1 N1 C10 C1 -1.5(4) . . . . ?
O1 N1 C11 C12 169.70(19) . . . . ?
O1 N1 C11 C13 -71.9(3) . . . . ?
O1 N1 C11 C14 47.6(3) . . . . ?
O2 N2 C10 N1 -174.1(2) . . . . ?
O2 N2 C10 C1 4.3(4) . . . . ?
O2 N2 C12 C11 163.24(19) . . . . ?
O2 N2 C12 C15 41.7(3) . . . . ?
O2 N2 C12 C16 -77.7(2) . . . . ?
O3 C4 C5 C6 -177.9(2) . . . . ?
N1 C11 C12 N2 21.8(2) . . . . ?
N1 C11 C12 C15 139.8(2) . . . . ?
N1 C11 C12 C16 -91.4(2) . . . . ?
N3 C9 N5 C8 -0.2(3) . . . . ?
C9 N3 C7 O3 -100.5(3) . . . . ?
C9 N3 N4 C8 0.4(2) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C2 C1 C6 C5 -0.2(3) . . . . ?
C2 C1 C10 N1 -159.9(2) . . . . ?
C2 C1 C10 N2 22.0(3) . . . . ?
C2 C3 C4 O3 178.2(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 O3 C7 N3 -178.34(18) . . . . ?
C4 C5 C6 C1 -0.6(4) . . . . ?
C6 C1 C2 C3 0.7(3) . . . . ?
C6 C1 C10 N1 20.7(4) . . . . ?
C6 C1 C10 N2 -157.5(2) . . . . ?
C7 O3 C4 C3 11.1(3) . . . . ?
C7 O3 C4 C5 -170.3(2) . . . . ?
C7 N3 C9 N5 178.0(2) . . . . ?
C7 N3 N4 C8 -178.0(2) . . . . ?
N5 C8 N4 N3 -0.5(3) . . . . ?
N4 N3 C9 N5 -0.1(3) . . . . ?
N4 N3 C7 O3 77.5(3) . . . . ?
N4 C8 N5 C9 0.5(3) . . . . ?
C10 N1 C11 C12 -18.5(2) . . . . ?
C10 N1 C11 C13 99.9(2) . . . . ?
C10 N1 C11 C14 -140.5(2) . . . . ?
C10 N2 C12 C11 -21.3(2) . . . . ?
C10 N2 C12 C15 -142.9(2) . . . . ?
C10 N2 C12 C16 97.7(2) . . . . ?
C10 C1 C2 C3 -178.9(2) . . . . ?
C10 C1 C6 C5 179.3(2) . . . . ?
C11 N1 C10 N2 5.7(3) . . . . ?
C11 N1 C10 C1 -172.7(2) . . . . ?
C12 N2 C10 N1 10.7(2) . . . . ?
C12 N2 C10 C1 -170.8(2) . . . . ?
C13 C11 C12 N2 -91.3(2) . . . . ?
C13 C11 C12 C15 26.6(3) . . . . ?
C13 C11 C12 C16 155.4(2) . . . . ?
C14 C11 C12 N2 139.7(2) . . . . ?
C14 C11 C12 C15 -102.3(2) . . . . ?
C14 C11 C12 C16 26.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_audit_block_doi                 10.5517/ccdc.csd.cc247tgp
_database_code_depnum_ccdc_archive 'CCDC 1973722'
loop_
_audit_author_name
_audit_author_address
'Meng Yang'
;Guangzhou University
China
;
_audit_update_record             
;
2019-12-23 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_audit_creation_date             2018-10-14
_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         
'C82 H48 Cu2 F60 N10 O26 Tb2, C41 H24 Cu F30 N5 O13 Tb'
_chemical_formula_sum            'C123 H72 Cu3 F90 N15 O39 Tb3'
_chemical_formula_weight         4761.40
_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 0.0180 0.0090 '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 -1.9650 0.5890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.8050 9.8480 '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 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.785(3)
_cell_length_b                   17.138(3)
_cell_length_c                   52.309(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.852(4)
_cell_angle_gamma                90
_cell_volume                     16720(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14276
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  0.250
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cluster
_exptl_crystal_F_000             9276
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.744
_diffrn_reflns_Laue_measured_fraction_max 0.702
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            217988
_diffrn_reflns_point_group_measured_fraction_full 0.744
_diffrn_reflns_point_group_measured_fraction_max 0.702
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.268
_diffrn_reflns_theta_min         6.078
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.702
_diffrn_measurement_device_type  PILT
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17846
_reflns_number_total             36573
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_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    ?
_refine_diff_density_max         2.338
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2470
_refine_ls_number_reflns         25673
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0686
_refine_ls_restrained_S_all      1.859
_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)+(0.0662P)²+145.5528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1857
_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(F12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(F42) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F31)
\\sim Ueq, Uanis(F46) \\sim Ueq, Uanis(F50) \\sim Ueq, Uanis(F53) \\sim Ueq,
Uanis(F81) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C71(H71), C58(H58), C61(H61), C18(H18), C17(H17), C70(H70),
 C29(H29), C59(H59), C62(H62), C75(H75), C20(H20), C13(H13), C31(H31), C3(H3),
 C44(H44), C49(H49), C54(H54), C30(H30), C39(H39), C8(H8), C34(H34), C80(H80),
 C72(H72), C121(H121), C104(H104), C106(H106), C109(H109), C103(H103),
 C107(H107), C85(H85), C90(H90), C110(H110), C95(H95), C116(H116), C108(H108)
3.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C25(H25A,
 H25B,H25C), C112(H11A,H11B,H11C), C100(H10A,H10B,H10C), C113(H11D,H11E,H11F),
 C99(H99A,H99B,H99C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Tb2 Tb 0.19082(4) 0.96751(3) 0.06944(2) 0.02733(18) Uani 1 1 d . . . . .
Tb1 Tb 0.21203(4) 1.46905(3) 0.07783(2) 0.02840(18) Uani 1 1 d . . . . .
Cu2 Cu 0.32444(11) 0.41247(9) -0.06434(3) 0.0590(6) Uani 1 1 d . . . . .
Cu1 Cu -0.04047(9) 0.92518(7) 0.20973(2) 0.0333(4) Uani 1 1 d . . . . .
F36 F -0.0532(7) 0.7432(5) 0.2755(2) 0.131(4) Uani 1 1 d . . . . .
F33 F -0.0260(9) 1.0703(6) 0.29636(17) 0.185(7) Uani 1 1 d . . . . .
F49 F 0.5077(7) 0.2443(6) -0.0303(2) 0.146(6) Uani 1 1 d . . . . .
F32 F -0.0113(13) 1.1284(6) 0.2640(2) 0.240(12) Uani 1 1 d . . . . .
F50 F 0.4221(8) 0.2270(7) -0.0131(3) 0.156(3) Uani 1 1 d . U . . .
F9 F 0.5136(7) 1.4532(7) 0.0768(2) 0.132(4) Uani 1 1 d . U . . .
F42 F 0.1896(6) 0.7606(8) 0.2008(2) 0.132(4) Uani 1 1 d . U . . .
F10 F 0.4207(8) 1.3236(8) 0.14564(19) 0.172(6) Uani 1 1 d . . . . .
F57 F 0.0794(5) 0.2662(5) -0.08953(14) 0.084(3) Uani 1 1 d . . . . .
F59 F 0.1641(10) 0.5837(6) -0.1081(3) 0.205(9) Uani 1 1 d . . . . .
F26 F -0.0586(4) 1.0514(4) 0.08050(13) 0.063(2) Uani 1 1 d . . . . .
F55 F 0.1741(6) 0.2047(5) -0.0839(3) 0.140(5) Uani 1 1 d . . . . .
F56 F 0.1246(6) 0.2476(6) -0.05199(15) 0.115(4) Uani 1 1 d . . . . .
F7 F 0.4590(6) 1.5464(7) 0.0595(2) 0.130(4) Uani 1 1 d . . . . .
F31 F 0.0596(12) 1.0642(12) 0.2793(4) 0.214(7) Uani 1 1 d . U . . .
F39 F -0.0348(4) 0.6694(4) 0.15541(14) 0.071(2) Uani 1 1 d . . . . .
F24 F 0.1837(5) 0.9480(4) 0.16606(12) 0.081(3) Uani 1 1 d . . . . .
F6 F -0.0174(4) 1.5981(4) 0.06193(14) 0.066(2) Uani 1 1 d . . . . .
F45 F 0.3954(5) 0.8737(5) 0.00378(13) 0.083(3) Uani 1 1 d . . . . .
F5 F 0.0395(4) 1.6999(4) 0.05226(13) 0.063(2) Uani 1 1 d . . . . .
F37 F -0.1230(4) 0.6940(4) 0.17557(16) 0.074(2) Uani 1 1 d . . . . .
F16 F -0.0677(6) 1.3594(5) 0.05440(16) 0.083(3) Uani 1 1 d . . . . .
F14 F 0.0090(5) 1.3807(4) 0.14564(13) 0.072(2) Uani 1 1 d . . . . .
F29 F 0.0574(5) 0.8006(4) -0.00173(13) 0.091(3) Uani 1 1 d . . . . .
F19 F 0.3619(5) 1.1958(4) 0.09947(16) 0.082(2) Uani 1 1 d . . . . .
F13 F 0.1138(5) 1.4181(6) 0.15886(12) 0.086(3) Uani 1 1 d . . . . .
F15 F 0.0348(5) 1.5012(4) 0.14531(14) 0.082(3) Uani 1 1 d . . . . .
F27 F -0.1155(4) 0.9564(5) 0.06149(15) 0.078(3) Uani 1 1 d . . . . .
F21 F 0.4075(5) 1.1323(5) 0.13223(14) 0.088(3) Uani 1 1 d . . . . .
F44 F 0.2960(6) 0.9181(6) -0.00984(14) 0.104(3) Uani 1 1 d . . . . .
F3 F 0.2006(5) 1.5780(4) -0.02185(12) 0.078(2) Uani 1 1 d . . . . .
F4 F -0.0183(4) 1.6329(6) 0.02252(13) 0.087(3) Uani 1 1 d . . . . .
F20 F 0.4194(4) 1.0916(5) 0.09446(17) 0.089(3) Uani 1 1 d . . . . .
F28 F -0.0204(4) 0.8861(5) -0.01418(12) 0.082(3) Uani 1 1 d . . . . .
F48 F 0.4056(5) 0.8746(7) 0.12142(15) 0.114(4) Uani 1 1 d . . . . .
F35 F -0.1575(6) 0.7681(6) 0.26113(15) 0.130(5) Uani 1 1 d . . . . .
F47 F 0.3867(7) 0.7681(6) 0.10319(19) 0.139(5) Uani 1 1 d . . . . .
F46 F 0.4684(7) 0.8449(8) 0.0941(2) 0.136(4) Uani 1 1 d . U . . .
F23 F 0.1149(6) 1.0362(6) 0.15391(14) 0.100(4) Uani 1 1 d . . . . .
F25 F -0.0509(5) 0.9367(5) 0.09715(15) 0.082(2) Uani 1 1 d . . . . .
F2 F 0.1394(6) 1.4780(6) -0.02569(14) 0.111(4) Uani 1 1 d . . . . .
F54 F 0.3604(8) 0.3036(6) -0.14309(15) 0.159(6) Uani 1 1 d . . . . .
F18 F 0.0068(5) 1.2715(6) 0.04820(17) 0.100(3) Uani 1 1 d . . . . .
F58 F 0.2180(9) 0.5294(8) -0.1328(3) 0.168(6) Uani 1 1 d . . . . .
F52 F 0.3827(9) 0.1962(8) -0.12918(18) 0.190(8) Uani 1 1 d . . . . .
F30 F 0.0876(5) 0.9050(6) -0.01901(12) 0.094(3) Uani 1 1 d . . . . .
F40 F 0.1498(7) 0.7272(10) 0.2339(3) 0.190(7) Uani 1 1 d . . . . .
F1 F 0.2447(6) 1.4707(6) -0.01211(14) 0.116(4) Uani 1 1 d . . . . .
F43 F 0.3748(7) 0.9958(5) 0.00424(17) 0.117(4) Uani 1 1 d . . . . .
F34 F -0.1151(6) 0.8148(5) 0.29570(13) 0.106(3) Uani 1 1 d . . . . .
F51 F 0.4498(5) 0.1505(4) -0.04207(16) 0.090(3) Uani 1 1 d . . . . .
F60 F 0.1200(7) 0.4958(6) -0.1313(2) 0.158(6) Uani 1 1 d . . . . .
F17 F 0.0043(5) 1.3767(8) 0.02729(15) 0.135(5) Uani 1 1 d . . . . .
F11 F 0.3249(6) 1.3152(6) 0.1487(2) 0.116(3) Uani 1 1 d . U . . .
F8 F 0.4457(7) 1.4383(9) 0.0439(3) 0.165(6) Uani 1 1 d . . . . .
F53 F 0.2845(7) 0.2362(6) -0.1319(2) 0.117(3) Uani 1 1 d . U . . .
F22 F 0.2110(7) 1.0648(7) 0.17436(16) 0.147(5) Uani 1 1 d . . . . .
F38 F -0.1055(5) 0.7618(5) 0.14306(13) 0.098(3) Uani 1 1 d . . . . .
F41 F 0.1915(6) 0.8274(9) 0.2324(3) 0.154(6) Uani 1 1 d . . . . .
F12 F 0.3885(7) 1.4134(6) 0.16272(16) 0.129(3) Uani 1 1 d . U . . .
O3 O 0.1409(5) 1.4525(4) 0.11160(11) 0.0316(19) Uani 1 1 d . . . . .
O1 O 0.2117(4) 1.4903(3) 0.03357(11) 0.0311(17) Uani 1 1 d . . . . .
O18 O 0.1236(5) 0.9258(4) 0.03063(11) 0.032(2) Uani 1 1 d . . . . .
O13 O -0.0672(4) 0.8465(3) 0.18370(10) 0.0335(17) Uani 1 1 d . . . . .
O19 O 0.0689(4) 0.9806(3) 0.07389(11) 0.0295(18) Uani 1 1 d . . . . .
O5 O 0.2848(5) 1.4273(4) 0.11427(11) 0.028(2) Uani 1 1 d . . . . .
O10 O -0.0225(4) 1.0044(4) 0.23538(11) 0.045(2) Uani 1 1 d . . . . .
O17 O 0.2664(5) 0.9534(4) 0.03728(11) 0.036(2) Uani 1 1 d . . . . .
O16 O 0.2930(5) 0.8957(4) 0.08686(12) 0.038(2) Uani 1 1 d . . . . .
O8 O 0.1643(4) 1.0892(3) 0.04889(11) 0.0345(17) Uani 1 1 d . . . . .
O20 O 0.1561(4) 0.8379(3) 0.07824(11) 0.0346(18) Uani 1 1 d . . . . .
O4 O 0.1094(5) 1.3979(4) 0.06224(13) 0.051(2) Uani 1 1 d . . . . .
O14 O 0.1793(4) 0.9908(4) 0.11307(10) 0.0369(18) Uani 1 1 d . . . . .
O6 O 0.3321(4) 1.4836(4) 0.06986(12) 0.038(2) Uani 1 1 d . . . . .
O12 O 0.0663(4) 0.8771(5) 0.21627(13) 0.051(2) Uani 1 1 d . . . . .
O15 O 0.2803(4) 1.0577(4) 0.08597(12) 0.0399(19) Uani 1 1 d . . . . .
O9 O 0.0642(5) 1.2087(3) 0.15646(10) 0.0333(19) Uani 1 1 d . . . . .
O21 O 0.2445(4) 0.5922(3) 0.09675(11) 0.0367(18) Uani 1 1 d . . . . .
O25 O 0.3354(5) 0.3591(4) -0.09824(12) 0.050(2) Uani 1 1 d . . . . .
O2 O 0.1206(4) 1.5608(4) 0.06436(11) 0.0424(19) Uani 1 1 d . . . . .
O24 O 0.2387(5) 0.3377(5) -0.05909(13) 0.052(2) Uani 1 1 d . . . . .
O26 O 0.3872(4) 0.3394(4) -0.04563(14) 0.053(2) Uani 1 1 d . . . . .
O7 O 0.2439(4) 1.3374(3) 0.06868(11) 0.0356(18) Uani 1 1 d . . . . .
O22 O 0.3099(5) 0.7186(4) -0.01589(11) 0.039(2) Uani 1 1 d . . . . .
O23 O 0.2594(5) 0.4827(4) -0.08339(16) 0.064(3) Uani 1 1 d . . . . .
O11 O -0.0759(4) 0.8536(4) 0.23445(11) 0.0380(18) Uani 1 1 d . . . . .
N6 N 0.1755(5) 0.7747(4) 0.09042(12) 0.028(2) Uani 1 1 d . . . . .
N1 N 0.2258(5) 1.2749(4) 0.05617(13) 0.031(2) Uani 1 1 d . . . . .
N7 N 0.2143(5) 0.6580(4) 0.09854(12) 0.033(2) Uani 1 1 d . . . . .
N2 N 0.1935(5) 1.1568(4) 0.04736(12) 0.027(2) Uani 1 1 d . . . . .
N5 N -0.0333(5) 1.0050(4) 0.18283(13) 0.033(2) Uani 1 1 d . . . . .
N3 N -0.0222(5) 1.1141(4) 0.16316(13) 0.031(2) Uani 1 1 d . . . . .
N10 N 0.3646(5) 0.4987(5) -0.04277(14) 0.035(2) Uani 1 1 d . . . . .
N4 N -0.0433(5) 1.0621(5) 0.14400(14) 0.037(2) Uani 1 1 d . . . . .
N8 N 0.3817(5) 0.6122(4) -0.02556(13) 0.031(2) Uani 1 1 d . . . . .
N9 N 0.4226(5) 0.5640(5) -0.00988(14) 0.038(2) Uani 1 1 d . . . . .
C28 C 0.2088(9) 1.1393(7) 0.0020(2) 0.082(5) Uani 1 1 d . . . . .
H28A H 0.2177 1.0844 0.0040 0.124 Uiso 1 1 calc GR . . . .
H28B H 0.2333 1.1592 -0.0117 0.124 Uiso 1 1 calc GR . . . .
H28C H 0.1582 1.1482 -0.0019 0.124 Uiso 1 1 calc GR . . . .
C66 C 0.1939(8) 0.6342(7) 0.1430(2) 0.065(3) Uani 1 1 d . U . . .
H66A H 0.1990 0.5807 0.1380 0.097 Uiso 1 1 calc GR . . . .
H66B H 0.1575 0.6379 0.1543 0.097 Uiso 1 1 calc GR . . . .
H66C H 0.2387 0.6525 0.1517 0.097 Uiso 1 1 calc GR . . . .
C67 C 0.0931(10) 0.6441(10) 0.1134(3) 0.102(5) Uani 1 1 d . U . . .
H67A H 0.0610 0.6858 0.1076 0.153 Uiso 1 1 calc GR . . . .
H67B H 0.0770 0.6196 0.1282 0.153 Uiso 1 1 calc GR . . . .
H67C H 0.0940 0.6063 0.0999 0.153 Uiso 1 1 calc GR . . . .
C32 C -0.0112(14) 1.0712(13) 0.2746(3) 0.115(7) Uani 1 1 d . . . . .
C63 C 0.2101(5) 0.7152(4) 0.08090(14) 0.025(2) Uani 1 1 d . . . . .
C6 C 0.4530(9) 1.4760(11) 0.0661(3) 0.087(6) Uani 1 1 d . . . . .
C22 C 0.1919(6) 1.2144(5) 0.06519(15) 0.029(3) Uani 1 1 d . . . . .
C21 C 0.0959(6) 1.1692(4) 0.08957(14) 0.026(3) Uani 1 1 d . . . . .
H21 H 0.0752 1.1433 0.0749 0.032 Uiso 1 1 calc R . . . .
C78 C 0.1411(9) 0.2623(8) -0.0750(3) 0.069(4) Uani 1 1 d . . . . .
C71 C 0.3481(6) 0.5728(6) -0.04531(16) 0.034(3) Uani 1 1 d . . . . .
H71 H 0.3177 0.5944 -0.0588 0.041 Uiso 1 1 calc R . . . .
C58 C 0.2981(6) 0.6713(5) 0.05202(15) 0.031(3) Uani 1 1 d . . . . .
H58 H 0.3219 0.6432 0.0657 0.037 Uiso 1 1 calc R . . . .
C61 C 0.2270(6) 0.7516(5) 0.01158(15) 0.036(3) Uani 1 1 d . . . . .
H61 H 0.2022 0.7780 -0.0022 0.044 Uiso 1 1 calc R . . . .
C14 C 0.0812(7) 1.4246(6) 0.11394(17) 0.031(3) Uani 1 1 d . . . . .
C18 C 0.1574(6) 1.2464(5) 0.13335(15) 0.033(3) Uani 1 1 d . . . . .
H18 H 0.1780 1.2714 0.1482 0.039 Uiso 1 1 calc R . . . .
C16 C 0.1595(5) 1.2099(4) 0.08886(14) 0.023(2) Uani 1 1 d . . . . .
C60 C 0.2896(6) 0.7126(5) 0.00847(14) 0.031(3) Uani 1 1 d . . . . .
C17 C 0.1902(6) 1.2492(5) 0.11107(16) 0.034(3) Uani 1 1 d . . . . .
H17 H 0.2325 1.2770 0.1108 0.040 Uiso 1 1 calc R . . . .
C70 C 0.3761(7) 0.6968(6) -0.02065(17) 0.041(3) Uani 1 1 d . . . . .
H70 H 0.4143 0.7314 -0.0208 0.049 Uiso 1 1 calc R . . . .
C29 C -0.0074(8) 1.1953(5) 0.15701(17) 0.034(3) Uani 1 1 d . . . . .
H29 H -0.0426 1.2334 0.1538 0.041 Uiso 1 1 calc R . . . .
C57 C 0.2370(6) 0.7119(4) 0.05573(14) 0.025(2) Uani 1 1 d . . . . .
C59 C 0.3252(6) 0.6711(5) 0.02841(15) 0.031(3) Uani 1 1 d . . . . .
H59 H 0.3667 0.6435 0.0262 0.038 Uiso 1 1 calc R . . . .
C62 C 0.2015(6) 0.7516(5) 0.03494(16) 0.032(3) Uani 1 1 d . . . . .
H62 H 0.1596 0.7787 0.0369 0.038 Uiso 1 1 calc R . . . .
C48 C 0.3497(8) 0.8793(6) 0.07913(18) 0.043(3) Uani 1 1 d . . . . .
C2 C 0.1697(6) 1.5201(5) 0.01641(17) 0.032(3) Uani 1 1 d . . . . .
C75 C 0.3897(6) 0.2469(6) -0.07919(18) 0.041(3) Uani 1 1 d . . . . .
H75 H 0.4032 0.1962 -0.0826 0.049 Uiso 1 1 calc R . . . .
C9 C 0.3472(8) 1.4112(6) 0.11927(18) 0.036(3) Uani 1 1 d . . . . .
C53 C 0.0606(8) 0.9136(5) 0.02397(17) 0.034(3) Uani 1 1 d . . . . .
C50 C 0.3254(8) 0.9234(6) 0.03546(18) 0.041(3) Uani 1 1 d . . . . .
C20 C 0.0630(6) 1.1666(5) 0.11174(16) 0.025(2) Uani 1 1 d . . . . .
H20 H 0.0207 1.1387 0.1122 0.030 Uiso 1 1 calc R . . . .
C52 C 0.0465(8) 0.8762(7) -0.0033(2) 0.057(4) Uani 1 1 d . . . . .
C13 C 0.0350(7) 1.3912(7) 0.0950(2) 0.048(3) Uani 1 1 d . . . . .
H13 H -0.0092 1.3738 0.0990 0.058 Uiso 1 1 calc R . . . .
C7 C 0.3893(8) 1.4618(6) 0.0810(2) 0.048(3) Uani 1 1 d . . . . .
C43 C 0.3059(6) 1.0776(6) 0.10830(19) 0.039(3) Uani 1 1 d . . . . .
C12 C 0.0506(8) 1.3821(6) 0.07049(19) 0.044(3) Uani 1 1 d . . . . .
C55 C 0.0127(7) 0.9605(5) 0.06148(19) 0.032(3) Uani 1 1 d . . . . .
C68 C 0.2305(14) 0.8000(11) 0.1336(2) 0.168(13) Uani 1 1 d . . . . .
H68A H 0.2704 0.7651 0.1336 0.253 Uiso 1 1 calc GR . . . .
H68B H 0.2211 0.8091 0.1510 0.253 Uiso 1 1 calc GR . . . .
H68C H 0.2414 0.8486 0.1258 0.253 Uiso 1 1 calc GR . . . .
C23 C 0.2375(8) 1.2649(6) 0.02784(19) 0.054(4) Uani 1 1 d . . . . .
C42 C 0.3733(8) 1.1236(8) 0.1086(2) 0.060(4) Uani 1 1 d . . . . .
C31 C -0.0171(6) 1.0796(5) 0.18584(17) 0.036(3) Uani 1 1 d . . . . .
H31 H -0.0041 1.1041 0.2016 0.043 Uiso 1 1 calc R . . . .
C51 C 0.3503(8) 0.9290(7) 0.0084(2) 0.056(4) Uani 1 1 d . . . . .
C40 C -0.0305(6) 0.7847(5) 0.18100(15) 0.031(3) Uani 1 1 d . . . . .
C10 C 0.3652(9) 1.3729(8) 0.1454(2) 0.074(5) Uani 1 1 d . . . . .
C69 C 0.1061(12) 0.8079(9) 0.1252(3) 0.130(9) Uani 1 1 d . . . . .
H69A H 0.1134 0.8614 0.1207 0.195 Uiso 1 1 calc GR . . . .
H69B H 0.1058 0.8038 0.1435 0.195 Uiso 1 1 calc GR . . . .
H69C H 0.0610 0.7901 0.1166 0.195 Uiso 1 1 calc GR . . . .
C45 C 0.2149(7) 1.0253(6) 0.13147(17) 0.043(3) Uani 1 1 d . . . . .
C37 C 0.1516(9) 0.7808(10) 0.2175(3) 0.077(5) Uani 1 1 d . . . . .
C3 C 0.1086(7) 1.5625(6) 0.01918(17) 0.047(3) Uani 1 1 d . . . . .
H3 H 0.0800 1.5802 0.0046 0.056 Uiso 1 1 calc R . . . .
C4 C 0.0890(6) 1.5794(6) 0.04336(18) 0.038(3) Uani 1 1 d . . . . .
C44 C 0.2774(7) 1.0651(6) 0.13072(18) 0.045(3) Uani 1 1 d . . . . .
H44 H 0.3015 1.0843 0.1460 0.054 Uiso 1 1 calc R . . . .
C49 C 0.3691(7) 0.8877(7) 0.05425(19) 0.050(3) Uani 1 1 d . . . . .
H49 H 0.4130 0.8682 0.0506 0.060 Uiso 1 1 calc R . . . .
C56 C -0.0552(8) 0.9753(8) 0.0749(2) 0.052(4) Uani 1 1 d . . . . .
C73 C 0.4410(10) 0.2189(7) -0.0353(2) 0.068(5) Uani 1 1 d . . . . .
C54 C 0.0025(7) 0.9259(6) 0.0371(2) 0.048(3) Uani 1 1 d . . . . .
H54 H -0.0432 0.9115 0.0298 0.058 Uiso 1 1 calc R . . . .
C19 C 0.0941(6) 1.2065(5) 0.13338(14) 0.030(3) Uani 1 1 d . . . . .
C47 C 0.4017(9) 0.8422(10) 0.0998(2) 0.074(5) Uani 1 1 d . . . . .
C65 C 0.1615(7) 0.7621(5) 0.11764(16) 0.042(3) Uani 1 1 d . . . . .
C81 C 0.2018(8) 0.4592(7) -0.0957(2) 0.059(4) Uani 1 1 d . . . . .
C30 C -0.0500(6) 0.9976(6) 0.15684(17) 0.039(3) Uani 1 1 d . . . . .
H30 H -0.0648 0.9508 0.1489 0.046 Uiso 1 1 calc R . . . .
C11 C -0.0010(9) 1.3475(9) 0.0497(2) 0.058(4) Uani 1 1 d . . . . .
C74 C 0.4019(6) 0.2744(6) -0.05469(19) 0.038(3) Uani 1 1 d . . . . .
C27 C 0.3125(8) 1.1460(8) 0.0341(3) 0.069(4) Uani 1 1 d . . . . .
H27A H 0.3360 1.1776 0.0477 0.103 Uiso 1 1 calc GR . . . .
H27B H 0.3395 1.1471 0.0196 0.103 Uiso 1 1 calc GR . . . .
H27C H 0.3092 1.0932 0.0400 0.103 Uiso 1 1 calc GR . . . .
C39 C 0.0355(7) 0.7649(6) 0.19126(19) 0.041(3) Uani 1 1 d . . . . .
H39 H 0.0530 0.7164 0.1870 0.049 Uiso 1 1 calc R . . . .
C35 C -0.0728(6) 0.8660(6) 0.25806(18) 0.041(3) Uani 1 1 d . . . . .
C5 C 0.0218(7) 1.6279(7) 0.0449(2) 0.050(3) Uani 1 1 d . . . . .
C76 C 0.3576(7) 0.2925(6) -0.09915(19) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.1664(8) 1.2985(7) 0.0127(2) 0.069(4) Uani 1 1 d . . . . .
H26A H 0.1288 1.2605 0.0126 0.104 Uiso 1 1 calc GR . . . .
H26B H 0.1743 1.3101 -0.0047 0.104 Uiso 1 1 calc GR . . . .
H26C H 0.1527 1.3453 0.0209 0.104 Uiso 1 1 calc GR . . . .
C38 C 0.0801(6) 0.8130(6) 0.20809(17) 0.038(3) Uani 1 1 d . . . . .
C15 C 0.0594(8) 1.4309(7) 0.1413(2) 0.052(3) Uani 1 1 d . . . . .
C82 C 0.1715(10) 0.5179(8) -0.1156(3) 0.080(5) Uani 1 1 d . . . . .
C25 C 0.2974(8) 1.3117(6) 0.0214(2) 0.059(4) Uani 1 1 d . . . . .
H25A H 0.2877 1.3659 0.0241 0.088 Uiso 1 1 calc GR . . . .
H25B H 0.3038 1.3035 0.0037 0.088 Uiso 1 1 calc GR . . . .
H25C H 0.3402 1.2966 0.0322 0.088 Uiso 1 1 calc GR . . . .
C24 C 0.2347(7) 1.1788(5) 0.02568(18) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.4028(8) 1.4239(8) 0.1050(2) 0.061(4) Uani 1 1 d . . . . .
H8 H 0.4489 1.4077 0.1111 0.073 Uiso 1 1 calc R . . . .
C1 C 0.1895(7) 1.5123(6) -0.01084(18) 0.041(3) Uani 1 1 d . . . . .
C64 C 0.1747(8) 0.6796(7) 0.1212(2) 0.063(3) Uani 1 1 d . U . . .
C34 C -0.0505(7) 0.9313(6) 0.27105(17) 0.053(4) Uani 1 1 d . . . . .
H34 H -0.0512 0.9329 0.2888 0.063 Uiso 1 1 calc R . . . .
C33 C -0.0268(7) 0.9955(6) 0.25890(19) 0.053(3) Uani 1 1 d . . . . .
C80 C 0.1645(7) 0.3927(7) -0.0939(2) 0.051(3) Uani 1 1 d . . . . .
H80 H 0.1236 0.3839 -0.1054 0.061 Uiso 1 1 calc R . . . .
C46 C 0.1834(9) 1.0192(6) 0.1572(2) 0.051(4) Uani 1 1 d . . . . .
C72 C 0.4109(6) 0.4963(6) -0.02066(17) 0.041(3) Uani 1 1 d . . . . .
H72 H 0.4320 0.4504 -0.0139 0.049 Uiso 1 1 calc R . . . .
C77 C 0.3501(8) 0.2567(8) -0.1261(2) 0.060(4) Uani 1 1 d . . . . .
C79 C 0.1860(7) 0.3370(6) -0.0753(2) 0.045(3) Uani 1 1 d . . . . .
C36 C -0.1025(9) 0.7986(7) 0.2727(2) 0.064(4) Uani 1 1 d . . . . .
C41 C -0.0737(8) 0.7266(6) 0.1638(2) 0.052(4) Uani 1 1 d . . . . .
Tb3 Tb 0.49536(3) 0.05606(3) 0.25083(2) 0.02402(16) Uani 1 1 d . . . . .
Cu3 Cu 0.78146(10) 0.10425(9) 0.14206(3) 0.0521(5) Uani 1 1 d . . . . .
F67 F 0.5473(7) 0.1831(6) 0.33950(14) 0.125(5) Uani 1 1 d . . . . .
F68 F 0.5040(7) 0.0719(9) 0.34450(17) 0.143(5) Uani 1 1 d . . . . .
F85 F 0.8872(5) 0.3337(5) 0.1731(2) 0.103(3) Uani 1 1 d . . . . .
F73 F 0.3701(4) -0.1825(4) 0.20640(15) 0.071(2) Uani 1 1 d . . . . .
F76 F 0.5453(6) 0.0514(8) 0.15078(18) 0.135(5) Uani 1 1 d . . . . .
F88 F 0.6340(7) 0.2845(9) 0.09449(16) 0.163(6) Uani 1 1 d . . . . .
F75 F 0.3445(6) -0.1202(7) 0.17044(14) 0.133(5) Uani 1 1 d . . . . .
F79 F 0.7204(9) -0.0942(7) 0.0864(3) 0.165(6) Uani 1 1 d . . . . .
F90 F 0.5646(9) 0.2590(16) 0.1212(4) 0.228(13) Uani 1 1 d . . . . .
F74 F 0.2993(5) -0.0855(5) 0.20410(18) 0.085(3) Uani 1 1 d . . . . .
F86 F 0.8543(8) 0.2754(6) 0.20483(19) 0.150(5) Uani 1 1 d . . . . .
F80 F 0.6355(7) -0.0245(9) 0.0817(4) 0.243(12) Uani 1 1 d . . . . .
F81 F 0.7086(9) -0.0305(8) 0.0551(2) 0.161(4) Uani 1 1 d . U . . .
F69 F 0.6115(5) 0.0907(6) 0.35603(11) 0.096(3) Uani 1 1 d . . . . .
F89 F 0.6169(13) 0.3537(12) 0.1235(3) 0.233(11) Uani 1 1 d . . . . .
F70 F 0.7838(4) 0.0477(5) 0.29944(14) 0.081(3) Uani 1 1 d . . . . .
F61 F 0.3693(4) 0.2791(3) 0.20179(10) 0.0539(19) Uani 1 1 d . . . . .
F87 F 0.7978(5) 0.3717(6) 0.1891(2) 0.114(4) Uani 1 1 d . . . . .
F63 F 0.3453(4) 0.1787(3) 0.17930(10) 0.061(2) Uani 1 1 d . . . . .
F62 F 0.2649(5) 0.2304(5) 0.19862(15) 0.089(3) Uani 1 1 d . . . . .
F71 F 0.7471(4) -0.0452(4) 0.27447(17) 0.084(3) Uani 1 1 d . . . . .
F64 F 0.2438(6) 0.0344(5) 0.2811(2) 0.134(5) Uani 1 1 d . . . . .
F65 F 0.2326(5) 0.1545(4) 0.28386(15) 0.078(3) Uani 1 1 d . . . . .
F72 F 0.7596(4) 0.0680(6) 0.25915(16) 0.088(3) Uani 1 1 d . . . . .
F77 F 0.6291(6) 0.0590(7) 0.17691(18) 0.121(4) Uani 1 1 d . . . . .
F84 F 0.7958(6) 0.2816(4) 0.07572(16) 0.096(3) Uani 1 1 d . . . . .
F82 F 0.8421(5) 0.2006(5) 0.05298(13) 0.089(3) Uani 1 1 d . . . . .
F66 F 0.3107(6) 0.0973(8) 0.30743(15) 0.128(4) Uani 1 1 d . . . . .
F83 F 0.8987(6) 0.2455(6) 0.08742(16) 0.108(4) Uani 1 1 d . . . . .
F78 F 0.6009(6) -0.0493(4) 0.16221(18) 0.108(4) Uani 1 1 d . . . . .
O32 O 0.3876(4) 0.0701(3) 0.26934(10) 0.0306(17) Uani 1 1 d . . . . .
O30 O 0.5450(4) 0.0380(3) 0.21159(10) 0.0291(16) Uani 1 1 d . . . . .
O35 O 0.6959(4) -0.1918(4) 0.18753(11) 0.0304(18) Uani 1 1 d . . . . .
O33 O 0.4176(4) 0.1365(4) 0.22382(11) 0.0315(19) Uani 1 1 d . . . . .
O31 O 0.4256(4) -0.0357(4) 0.22553(11) 0.0382(18) Uani 1 1 d . . . . .
O29 O 0.6195(4) 0.0383(3) 0.26254(10) 0.0334(18) Uani 1 1 d . . . . .
O27 O 0.5482(4) 0.1815(3) 0.24933(10) 0.0275(16) Uani 1 1 d . . . . .
O34 O 0.5008(4) -0.0646(3) 0.27311(10) 0.0256(16) Uani 1 1 d . . . . .
O28 O 0.5217(4) 0.0891(3) 0.29496(11) 0.0313(17) Uani 1 1 d . . . . .
O36 O 0.7493(5) 0.0253(4) 0.11736(14) 0.065(3) Uani 1 1 d . . . . .
O37 O 0.8234(4) 0.1660(4) 0.11625(12) 0.046(2) Uani 1 1 d . . . . .
O39 O 0.8094(4) 0.1846(4) 0.16697(13) 0.047(2) Uani 1 1 d . . . . .
O38 O 0.6832(5) 0.1687(6) 0.13124(16) 0.066(3) Uani 1 1 d . . . . .
N12 N 0.4719(4) -0.1320(3) 0.27155(12) 0.0177(18) Uani 1 1 d . . . . .
N11 N 0.5475(4) 0.2462(4) 0.23757(12) 0.0213(18) Uani 1 1 d . . . . .
N13 N 0.7764(5) -0.0848(4) 0.18871(14) 0.031(2) Uani 1 1 d . . . . .
N15 N 0.7822(5) 0.0248(5) 0.16927(14) 0.037(2) Uani 1 1 d . . . . .
N14 N 0.7933(5) -0.0329(5) 0.20771(14) 0.042(2) Uani 1 1 d . . . . .
C101 C 0.4912(5) -0.1902(4) 0.25666(14) 0.019(2) Uani 1 1 d . . . . .
C93 C 0.3573(10) -0.1120(9) 0.1955(2) 0.065(4) Uani 1 1 d . . . . .
C119 C 0.6229(16) 0.2803(16) 0.1167(3) 0.125(11) Uani 1 1 d . . . . .
C102 C 0.5448(5) -0.1875(4) 0.23914(13) 0.016(2) Uani 1 1 d . . . . .
C122 C 0.7877(7) 0.2538(7) 0.1659(2) 0.045(3) Uani 1 1 d . . . . .
C123 C 0.8315(10) 0.3086(7) 0.1838(3) 0.073(5) Uani 1 1 d . . . . .
C120 C 0.6834(8) 0.2387(10) 0.1346(2) 0.067(5) Uani 1 1 d . . . . .
C114 C 0.6976(11) -0.0260(9) 0.0789(3) 0.076(5) Uani 1 1 d . . . . .
C88 C 0.5600(10) 0.1094(10) 0.3381(2) 0.071(5) Uani 1 1 d . . . . .
C121 C 0.7304(8) 0.2843(7) 0.1506(2) 0.058(4) Uani 1 1 d . . . . .
H121 H 0.7226 0.3379 0.1510 0.069 Uiso 1 1 calc R . . . .
C111 C 0.5869(6) 0.2589(5) 0.21466(15) 0.029(3) Uani 1 1 d . . . . .
C84 C 0.3560(7) 0.1614(5) 0.22412(16) 0.025(3) Uani 1 1 d . . . . .
C105 C 0.6482(6) -0.1867(5) 0.20563(15) 0.027(2) Uani 1 1 d . . . . .
C86 C 0.3310(7) 0.1070(5) 0.26421(17) 0.037(3) Uani 1 1 d . . . . .
C104 C 0.5884(6) -0.2313(5) 0.20005(14) 0.027(2) Uani 1 1 d . . . . .
H104 H 0.5826 -0.2608 0.1850 0.032 Uiso 1 1 calc R . . . .
C106 C 0.6574(6) -0.1410(5) 0.22747(15) 0.026(2) Uani 1 1 d . . . . .
H106 H 0.6978 -0.1096 0.2310 0.031 Uiso 1 1 calc R . . . .
C91 C 0.6612(7) 0.0468(5) 0.28256(17) 0.035(3) Uani 1 1 d . . . . .
C109 C 0.7965(6) 0.0321(6) 0.19528(18) 0.038(3) Uani 1 1 d . . . . .
H109 H 0.8077 0.0795 0.2034 0.046 Uiso 1 1 calc R . . . .
C112 C 0.5390(7) 0.2289(6) 0.19134(16) 0.043(3) Uani 1 1 d . . . . .
H11A H 0.5271 0.1753 0.1940 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.5637 0.2330 0.1764 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.4959 0.2594 0.1889 0.064 Uiso 1 1 calc GR . . . .
C117 C 0.8078(7) 0.1571(6) 0.0923(2) 0.046(3) Uani 1 1 d . . . . .
C96 C 0.5277(6) 0.0031(5) 0.19125(15) 0.031(3) Uani 1 1 d . . . . .
C118 C 0.8388(10) 0.2210(7) 0.0767(2) 0.066(4) Uani 1 1 d . . . . .
C103 C 0.5360(5) -0.2331(5) 0.21664(15) 0.024(2) Uani 1 1 d . . . . .
H103 H 0.4955 -0.2641 0.2129 0.029 Uiso 1 1 calc R . . . .
C107 C 0.6053(5) -0.1429(4) 0.24412(15) 0.026(2) Uani 1 1 d . . . . .
H107 H 0.6116 -0.1131 0.2591 0.032 Uiso 1 1 calc R . . . .
C100 C 0.4141(6) -0.1110(5) 0.31076(18) 0.040(3) Uani 1 1 d . . . . .
H10A H 0.4590 -0.1243 0.3205 0.060 Uiso 1 1 calc GR . . . .
H10B H 0.3754 -0.1275 0.3199 0.060 Uiso 1 1 calc GR . . . .
H10C H 0.4117 -0.0555 0.3083 0.060 Uiso 1 1 calc GR . . . .
C92 C 0.7389(8) 0.0294(8) 0.2793(2) 0.052(4) Uani 1 1 d . . . . .
C97 C 0.5753(7) 0.0141(6) 0.17017(18) 0.046(3) Uani 1 1 d . . . . .
C113 C 0.6552(6) 0.2153(5) 0.2177(2) 0.038(3) Uani 1 1 d . . . . .
H11D H 0.6843 0.2329 0.2330 0.058 Uiso 1 1 calc GR . . . .
H11E H 0.6801 0.2241 0.2030 0.058 Uiso 1 1 calc GR . . . .
H11F H 0.6455 0.1606 0.2192 0.058 Uiso 1 1 calc GR . . . .
C98 C 0.4083(6) -0.1507(5) 0.28517(16) 0.027(2) Uani 1 1 d . . . . .
C85 C 0.3106(6) 0.1513(5) 0.24284(18) 0.035(3) Uani 1 1 d . . . . .
H85 H 0.2657 0.1750 0.2409 0.041 Uiso 1 1 calc R . . . .
C89 C 0.5755(8) 0.0872(6) 0.31080(17) 0.040(3) Uani 1 1 d . . . . .
C90 C 0.6452(8) 0.0696(7) 0.30646(19) 0.050(4) Uani 1 1 d . . . . .
H90 H 0.6819 0.0732 0.3200 0.060 Uiso 1 1 calc R . . . .
C94 C 0.4221(7) -0.0585(6) 0.20270(19) 0.043(3) Uani 1 1 d . . . . .
C83 C 0.3320(8) 0.2126(6) 0.20073(18) 0.041(3) Uani 1 1 d . . . . .
C110 C 0.7699(6) -0.0500(6) 0.16631(18) 0.038(3) Uani 1 1 d . . . . .
H110 H 0.7582 -0.0748 0.1506 0.046 Uiso 1 1 calc R . . . .
C95 C 0.4680(7) -0.0429(6) 0.18487(18) 0.044(3) Uani 1 1 d . . . . .
H95 H 0.4588 -0.0634 0.1683 0.053 Uiso 1 1 calc R . . . .
C115 C 0.7421(7) 0.0372(7) 0.0936(2) 0.056(4) Uani 1 1 d . . . . .
C116 C 0.7661(6) 0.0978(6) 0.0800(2) 0.045(3) Uani 1 1 d . . . . .
H116 H 0.7545 0.0995 0.0622 0.054 Uiso 1 1 calc R . . . .
C108 C 0.7648(7) -0.1687(5) 0.19399(19) 0.035(3) Uani 1 1 d . . . . .
H108 H 0.8010 -0.2020 0.2010 0.042 Uiso 1 1 calc R . . . .
C99 C 0.3430(6) -0.1225(5) 0.2681(2) 0.038(3) Uani 1 1 d . . . . .
H99A H 0.3495 -0.0690 0.2635 0.057 Uiso 1 1 calc GR . . . .
H99B H 0.3016 -0.1270 0.2771 0.057 Uiso 1 1 calc GR . . . .
H99C H 0.3363 -0.1537 0.2528 0.057 Uiso 1 1 calc GR . . . .
C87 C 0.2782(7) 0.0973(6) 0.2838(2) 0.049(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb2 O18 2.369(7) . ?
Tb2 O19 2.340(8) . ?
Tb2 O17 2.340(7) . ?
Tb2 O16 2.370(8) . ?
Tb2 O8 2.371(6) . ?
Tb2 O20 2.375(6) . ?
Tb2 O14 2.352(6) . ?
Tb2 O15 2.370(7) . ?
Tb1 O3 2.356(7) . ?
Tb1 O1 2.343(5) . ?
Tb1 O5 2.322(7) . ?
Tb1 O4 2.344(9) . ?
Tb1 O6 2.355(8) . ?
Tb1 O21 2.380(6) 1_565 ?
Tb1 O2 2.373(7) . ?
Tb1 O7 2.396(6) . ?
Cu2 O25 2.027(7) . ?
Cu2 O24 2.102(9) . ?
Cu2 O26 1.908(7) . ?
Cu2 O23 1.908(8) . ?
Cu2 N10 1.956(8) . ?
Cu1 O13 1.939(6) . ?
Cu1 O10 1.911(6) . ?
Cu1 O12 2.158(9) . ?
Cu1 O11 1.957(6) . ?
Cu1 N5 1.979(7) . ?
F36 C36 1.323(17) . ?
F33 C32 1.203(18) . ?
F49 C73 1.324(18) . ?
F32 C32 1.13(2) . ?
F50 C73 1.260(16) . ?
F9 C6 1.268(17) . ?
F42 C37 1.239(17) . ?
F10 C10 1.341(19) . ?
F57 C78 1.310(16) . ?
F59 C82 1.207(17) . ?
F26 C56 1.340(14) . ?
F55 C78 1.283(16) . ?
F56 C78 1.301(16) . ?
F7 C6 1.264(19) . ?
F31 C32 1.33(3) . ?
F39 C41 1.328(13) . ?
F24 C46 1.305(13) . ?
F6 C5 1.325(14) . ?
F45 C51 1.314(13) . ?
F5 C5 1.324(14) . ?
F37 C41 1.298(14) . ?
F16 C11 1.321(16) . ?
F14 C15 1.319(14) . ?
F29 C52 1.314(13) . ?
F19 C42 1.334(15) . ?
F13 C15 1.310(14) . ?
F15 C15 1.317(13) . ?
F27 C56 1.299(14) . ?
F21 C42 1.333(13) . ?
F44 C51 1.327(16) . ?
F3 C1 1.294(11) . ?
F4 C5 1.316(12) . ?
F20 C42 1.322(15) . ?
F28 C52 1.329(14) . ?
F48 C47 1.255(16) . ?
F35 C36 1.248(15) . ?
F47 C47 1.318(19) . ?
F46 C47 1.322(16) . ?
F23 C46 1.310(15) . ?
F25 C56 1.334(14) . ?
F2 C1 1.288(13) . ?
F54 C77 1.230(15) . ?
F18 C11 1.314(16) . ?
F58 C82 1.34(2) . ?
F52 C77 1.224(16) . ?
F30 C52 1.291(16) . ?
F40 C37 1.260(18) . ?
F1 C1 1.267(13) . ?
F43 C51 1.262(14) . ?
F34 C36 1.285(13) . ?
F51 C73 1.242(13) . ?
F60 C82 1.251(17) . ?
F17 C11 1.291(13) . ?
F11 C10 1.269(15) . ?
F8 C6 1.33(2) . ?
F53 C77 1.282(15) . ?
F22 C46 1.257(13) . ?
F38 C41 1.319(13) . ?
F41 C37 1.294(19) . ?
F12 C10 1.184(14) . ?
O3 C14 1.238(13) . ?
O1 C2 1.234(11) . ?
O18 C53 1.212(13) . ?
O13 C40 1.281(11) . ?
O19 C55 1.221(12) . ?
O5 C9 1.202(13) . ?
O10 C33 1.252(12) . ?
O17 C50 1.234(13) . ?
O16 C48 1.215(13) . ?
O8 N2 1.288(9) . ?
O20 N6 1.288(8) . ?
O4 C12 1.262(14) . ?
O14 C45 1.253(12) . ?
O6 C7 1.218(14) . ?
O12 C38 1.218(12) . ?
O15 C43 1.256(11) . ?
O9 C29 1.369(13) . ?
O9 C19 1.392(10) . ?
O21 Tb1 2.380(6) 1_545 ?
O21 N7 1.271(9) . ?
O25 C76 1.219(12) . ?
O2 C4 1.227(11) . ?
O24 C79 1.226(13) . ?
O26 C74 1.255(11) . ?
O7 N1 1.280(9) . ?
O22 C60 1.377(10) . ?
O22 C70 1.350(14) . ?
O23 C81 1.258(15) . ?
O11 C35 1.247(11) . ?
N6 C63 1.338(11) . ?
N6 C65 1.494(10) . ?
N1 C22 1.333(11) . ?
N1 C23 1.533(11) . ?
N7 C63 1.341(10) . ?
N7 C64 1.520(15) . ?
N2 C22 1.361(10) . ?
N2 C24 1.497(12) . ?
N5 C31 1.318(12) . ?
N5 C30 1.364(11) . ?
N3 N4 1.364(10) . ?
N3 C29 1.462(12) . ?
N3 C31 1.319(11) . ?
N10 C71 1.309(12) . ?
N10 C72 1.362(12) . ?
N4 C30 1.307(12) . ?
N8 N9 1.340(11) . ?
N8 C71 1.329(11) . ?
N8 C70 1.479(12) . ?
N9 C72 1.297(12) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C24 1.443(14) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C64 1.392(17) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C64 1.65(2) . ?
C32 C33 1.54(2) . ?
C63 C57 1.467(11) . ?
C6 C7 1.521(19) . ?
C22 C16 1.446(12) . ?
C21 H21 0.9300 . ?
C21 C16 1.387(13) . ?
C21 C20 1.378(12) . ?
C78 C79 1.534(18) . ?
C71 H71 0.9300 . ?
C58 H58 0.9300 . ?
C58 C57 1.375(14) . ?
C58 C59 1.391(13) . ?
C61 H61 0.9300 . ?
C61 C60 1.378(14) . ?
C61 C62 1.364(13) . ?
C14 C13 1.364(15) . ?
C14 C15 1.537(14) . ?
C18 H18 0.9300 . ?
C18 C17 1.382(13) . ?
C18 C19 1.371(14) . ?
C16 C17 1.406(11) . ?
C60 C59 1.370(12) . ?
C17 H17 0.9300 . ?
C70 H70 0.9300 . ?
C29 H29 0.9300 . ?
C57 C62 1.385(11) . ?
C59 H59 0.9300 . ?
C62 H62 0.9300 . ?
C48 C49 1.400(14) . ?
C48 C47 1.508(18) . ?
C2 C3 1.380(15) . ?
C2 C1 1.521(13) . ?
C75 H75 0.9300 . ?
C75 C74 1.359(13) . ?
C75 C76 1.383(15) . ?
C9 C10 1.517(14) . ?
C9 C8 1.370(17) . ?
C53 C52 1.555(13) . ?
C53 C54 1.373(17) . ?
C50 C51 1.544(14) . ?
C50 C49 1.350(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.390(12) . ?
C13 H13 0.9300 . ?
C13 C12 1.356(15) . ?
C7 C8 1.411(14) . ?
C43 C42 1.491(17) . ?
C43 C44 1.362(15) . ?
C12 C11 1.490(17) . ?
C55 C56 1.548(17) . ?
C55 C54 1.398(14) . ?
C68 H68A 0.9782 . ?
C68 H68B 0.9787 . ?
C68 H68C 0.9784 . ?
C68 C65 1.59(2) . ?
C23 C26 1.579(18) . ?
C23 C25 1.453(16) . ?
C23 C24 1.481(14) . ?
C31 H31 0.9300 . ?
C40 C39 1.335(15) . ?
C40 C41 1.513(14) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C69 C65 1.399(18) . ?
C45 C44 1.363(16) . ?
C45 C46 1.535(15) . ?
C37 C38 1.481(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(14) . ?
C4 C5 1.521(16) . ?
C44 H44 0.9300 . ?
C49 H49 0.9300 . ?
C73 C74 1.515(16) . ?
C54 H54 0.9300 . ?
C65 C64 1.443(15) . ?
C81 C82 1.508(18) . ?
C81 C80 1.348(17) . ?
C30 H30 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C24 1.578(18) . ?
C39 H39 0.9300 . ?
C39 C38 1.407(15) . ?
C35 C34 1.351(14) . ?
C35 C36 1.527(14) . ?
C76 C77 1.529(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C8 H8 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.371(15) . ?
C80 H80 0.9300 . ?
C80 C79 1.387(15) . ?
C72 H72 0.9300 . ?
Tb3 O32 2.358(7) . ?
Tb3 O30 2.374(6) . ?
Tb3 O33 2.353(7) . ?
Tb3 O31 2.352(6) . ?
Tb3 O29 2.359(7) . ?
Tb3 O27 2.373(6) . ?
Tb3 O34 2.370(5) . ?
Tb3 O28 2.371(6) . ?
Cu3 O36 1.918(8) . ?
Cu3 O37 1.954(7) . ?
Cu3 O39 1.926(7) . ?
Cu3 O38 2.167(10) . ?
Cu3 N15 1.968(7) . ?
F67 C88 1.289(16) . ?
F68 C88 1.310(19) . ?
F85 C123 1.314(16) . ?
F73 C93 1.346(15) . ?
F76 C97 1.272(13) . ?
F88 C119 1.206(17) . ?
F75 C93 1.311(13) . ?
F79 C114 1.290(18) . ?
F90 C119 1.20(3) . ?
F74 C93 1.307(17) . ?
F86 C123 1.268(16) . ?
F80 C114 1.19(2) . ?
F81 C114 1.286(17) . ?
F69 C88 1.303(14) . ?
F89 C119 1.32(3) . ?
F70 C92 1.305(12) . ?
F61 C83 1.335(12) . ?
F87 C123 1.300(16) . ?
F63 C83 1.313(11) . ?
F62 C83 1.288(14) . ?
F71 C92 1.315(14) . ?
F64 C87 1.257(14) . ?
F65 C87 1.303(13) . ?
F72 C92 1.343(15) . ?
F77 C97 1.286(14) . ?
F84 C118 1.312(16) . ?
F82 C118 1.297(13) . ?
F66 C87 1.310(15) . ?
F83 C118 1.269(16) . ?
F78 C97 1.277(12) . ?
O32 C86 1.239(12) . ?
O30 C96 1.230(10) . ?
O35 C105 1.381(11) . ?
O35 C108 1.357(13) . ?
O33 C84 1.235(12) . ?
O31 C94 1.251(11) . ?
O29 C91 1.239(11) . ?
O27 N11 1.267(8) . ?
O34 N12 1.274(8) . ?
O28 C89 1.228(13) . ?
O36 C115 1.251(13) . ?
O37 C117 1.260(12) . ?
O39 C122 1.253(13) . ?
O38 C120 1.213(17) . ?
N12 C101 1.343(10) . ?
N12 C98 1.496(12) . ?
N11 C101 1.364(10) 2_655 ?
N11 C111 1.497(11) . ?
N13 N14 1.343(11) . ?
N13 C110 1.308(11) . ?
N13 C108 1.485(12) . ?
N15 C109 1.361(12) . ?
N15 C110 1.310(12) . ?
N14 C109 1.294(12) . ?
C101 N11 1.364(10) 2_645 ?
C101 C102 1.441(12) . ?
C93 C94 1.535(17) . ?
C119 C120 1.56(2) . ?
C102 C103 1.405(10) . ?
C102 C107 1.368(12) . ?
C122 C123 1.501(18) . ?
C122 C121 1.364(17) . ?
C120 C121 1.38(2) . ?
C114 C115 1.519(18) . ?
C88 C89 1.540(15) . ?
C121 H121 0.9300 . ?
C111 C112 1.517(13) . ?
C111 C113 1.476(14) . ?
C111 C98 1.552(11) 2_655 ?
C84 C85 1.384(14) . ?
C84 C83 1.530(13) . ?
C105 C104 1.362(13) . ?
C105 C106 1.378(11) . ?
C86 C85 1.368(13) . ?
C86 C87 1.519(15) . ?
C104 H104 0.9300 . ?
C104 C103 1.387(13) . ?
C106 H106 0.9300 . ?
C106 C107 1.387(13) . ?
C91 C92 1.519(18) . ?
C91 C90 1.377(14) . ?
C109 H109 0.9300 . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C117 C118 1.523(16) . ?
C117 C116 1.394(15) . ?
C96 C97 1.512(15) . ?
C96 C95 1.378(15) . ?
C103 H103 0.9300 . ?
C107 H107 0.9300 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C100 C98 1.494(12) . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C98 C111 1.552(11) 2_645 ?
C98 C99 1.508(14) . ?
C85 H85 0.9300 . ?
C89 C90 1.390(17) . ?
C90 H90 0.9300 . ?
C94 C95 1.370(16) . ?
C110 H110 0.9300 . ?
C95 H95 0.9300 . ?
C115 C116 1.366(15) . ?
C116 H116 0.9300 . ?
C108 H108 0.9300 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?

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
O18 Tb2 O16 119.8(2) . . ?
O18 Tb2 O20 75.7(2) . . ?
O19 Tb2 O18 71.7(2) . . ?
O19 Tb2 O16 140.3(2) . . ?
O19 Tb2 O8 78.8(2) . . ?
O19 Tb2 O20 77.0(2) . . ?
O19 Tb2 O15 124.1(2) . . ?
O17 Tb2 O18 70.1(3) . . ?
O17 Tb2 O19 140.1(2) . . ?
O17 Tb2 O16 71.9(2) . . ?
O17 Tb2 O8 83.0(2) . . ?
O17 Tb2 O20 104.3(2) . . ?
O17 Tb2 O14 148.1(3) . . ?
O17 Tb2 O15 82.2(2) . . ?
O16 Tb2 O20 70.6(2) . . ?
O8 Tb2 O18 79.4(2) . . ?
O8 Tb2 O16 138.4(2) . . ?
O8 Tb2 O20 149.6(2) . . ?
O8 Tb2 O15 72.1(2) . . ?
O14 Tb2 O18 141.4(3) . . ?
O14 Tb2 O19 71.5(2) . . ?
O14 Tb2 O16 83.0(2) . . ?
O14 Tb2 O8 104.6(2) . . ?
O14 Tb2 O20 84.9(2) . . ?
O14 Tb2 O15 71.3(2) . . ?
O15 Tb2 O18 142.3(2) . . ?
O15 Tb2 O16 72.0(2) . . ?
O15 Tb2 O20 137.6(2) . . ?
O3 Tb1 O6 141.8(2) . . ?
O3 Tb1 O21 86.3(2) . 1_565 ?
O3 Tb1 O2 81.2(2) . . ?
O3 Tb1 O7 102.4(2) . . ?
O1 Tb1 O3 145.6(3) . . ?
O1 Tb1 O6 72.4(2) . . ?
O1 Tb1 O21 104.1(2) . 1_565 ?
O1 Tb1 O2 71.8(2) . . ?
O1 Tb1 O7 85.4(2) . . ?
O5 Tb1 O3 71.3(3) . . ?
O5 Tb1 O1 142.3(3) . . ?
O5 Tb1 O4 120.3(3) . . ?
O5 Tb1 O6 72.3(2) . . ?
O5 Tb1 O21 80.5(2) . 1_565 ?
O5 Tb1 O2 141.5(2) . . ?
O5 Tb1 O7 74.8(2) . . ?
O4 Tb1 O3 71.4(3) . . ?
O4 Tb1 O1 80.3(3) . . ?
O4 Tb1 O6 139.4(3) . . ?
O4 Tb1 O21 139.9(3) . 1_565 ?
O4 Tb1 O2 72.8(3) . . ?
O4 Tb1 O7 69.9(3) . . ?
O6 Tb1 O21 77.1(2) . 1_565 ?
O6 Tb1 O2 123.5(2) . . ?
O6 Tb1 O7 78.3(2) . . ?
O21 Tb1 O7 149.3(2) 1_565 . ?
O2 Tb1 O21 71.1(2) . 1_565 ?
O2 Tb1 O7 138.9(2) . . ?
O25 Cu2 O24 89.9(3) . . ?
O26 Cu2 O25 91.8(3) . . ?
O26 Cu2 O24 88.2(3) . . ?
O26 Cu2 N10 91.6(3) . . ?
O23 Cu2 O25 87.3(3) . . ?
O23 Cu2 O24 90.0(4) . . ?
O23 Cu2 O26 178.0(4) . . ?
O23 Cu2 N10 90.2(3) . . ?
N10 Cu2 O25 140.6(4) . . ?
N10 Cu2 O24 129.4(3) . . ?
O13 Cu1 O12 90.2(3) . . ?
O13 Cu1 O11 87.0(3) . . ?
O13 Cu1 N5 90.9(3) . . ?
O10 Cu1 O13 175.2(3) . . ?
O10 Cu1 O12 94.4(3) . . ?
O10 Cu1 O11 91.6(3) . . ?
O10 Cu1 N5 89.2(3) . . ?
O11 Cu1 O12 92.2(3) . . ?
O11 Cu1 N5 164.0(4) . . ?
N5 Cu1 O12 103.7(3) . . ?
C14 O3 Tb1 136.2(6) . . ?
C2 O1 Tb1 135.2(6) . . ?
C53 O18 Tb2 134.5(6) . . ?
C40 O13 Cu1 123.7(6) . . ?
C55 O19 Tb2 135.6(7) . . ?
C9 O5 Tb1 135.5(6) . . ?
C33 O10 Cu1 125.2(7) . . ?
C50 O17 Tb2 136.5(6) . . ?
C48 O16 Tb2 133.9(6) . . ?
N2 O8 Tb2 138.7(6) . . ?
N6 O20 Tb2 144.5(6) . . ?
C12 O4 Tb1 135.2(6) . . ?
C45 O14 Tb2 136.3(7) . . ?
C7 O6 Tb1 133.8(7) . . ?
C38 O12 Cu1 121.4(8) . . ?
C43 O15 Tb2 133.8(7) . . ?
C29 O9 C19 120.9(7) . . ?
N7 O21 Tb1 136.4(6) . 1_545 ?
C76 O25 Cu2 121.8(7) . . ?
C4 O2 Tb1 133.9(7) . . ?
C79 O24 Cu2 118.9(7) . . ?
C74 O26 Cu2 122.7(6) . . ?
N1 O7 Tb1 146.3(6) . . ?
C70 O22 C60 120.9(8) . . ?
C81 O23 Cu2 121.6(7) . . ?
C35 O11 Cu1 124.6(6) . . ?
O20 N6 C63 125.4(7) . . ?
O20 N6 C65 121.5(7) . . ?
C63 N6 C65 113.1(7) . . ?
O7 N1 C22 125.4(7) . . ?
O7 N1 C23 121.8(7) . . ?
C22 N1 C23 112.6(7) . . ?
O21 N7 C63 126.0(7) . . ?
O21 N7 C64 122.5(7) . . ?
C63 N7 C64 111.4(8) . . ?
O8 N2 C22 124.5(7) . . ?
O8 N2 C24 122.4(7) . . ?
C22 N2 C24 113.0(7) . . ?
C31 N5 Cu1 128.3(6) . . ?
C31 N5 C30 103.4(7) . . ?
C30 N5 Cu1 128.2(6) . . ?
N4 N3 C29 120.4(7) . . ?
C31 N3 N4 110.5(7) . . ?
C31 N3 C29 129.0(8) . . ?
C71 N10 Cu2 127.1(7) . . ?
C71 N10 C72 103.6(8) . . ?
C72 N10 Cu2 129.0(7) . . ?
C30 N4 N3 102.2(7) . . ?
N9 N8 C71 110.3(8) . . ?
N9 N8 C70 123.0(8) . . ?
C71 N8 C70 126.7(9) . . ?
C72 N9 N8 103.3(8) . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.4 . . ?
C64 C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
F33 C32 F31 100(2) . . ?
F33 C32 C33 116.3(16) . . ?
F32 C32 F33 119(2) . . ?
F32 C32 F31 96(2) . . ?
F32 C32 C33 118.6(14) . . ?
F31 C32 C33 98.3(19) . . ?
N6 C63 C57 126.8(7) . . ?
N7 C63 N6 107.0(7) . . ?
N7 C63 C57 126.2(7) . . ?
F9 C6 F7 108.0(16) . . ?
F9 C6 F8 103.3(17) . . ?
F9 C6 C7 116.5(12) . . ?
F7 C6 F8 103.1(13) . . ?
F7 C6 C7 113.2(15) . . ?
F8 C6 C7 111.5(15) . . ?
N1 C22 N2 105.8(7) . . ?
N1 C22 C16 127.8(7) . . ?
N2 C22 C16 126.4(8) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C16 120.9(8) . . ?
F57 C78 C79 113.5(11) . . ?
F55 C78 F57 105.1(13) . . ?
F55 C78 F56 111.4(14) . . ?
F55 C78 C79 110.4(13) . . ?
F56 C78 F57 104.8(13) . . ?
F56 C78 C79 111.4(11) . . ?
N10 C71 N8 109.2(9) . . ?
N10 C71 H71 125.4 . . ?
N8 C71 H71 125.4 . . ?
C57 C58 H58 119.1 . . ?
C57 C58 C59 121.8(8) . . ?
C59 C58 H58 119.1 . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 120.1(8) . . ?
O3 C14 C13 126.5(10) . . ?
O3 C14 C15 114.2(9) . . ?
C13 C14 C15 119.3(12) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.4(8) . . ?
C21 C16 C22 120.1(8) . . ?
C21 C16 C17 119.2(8) . . ?
C17 C16 C22 120.6(9) . . ?
O22 C60 C61 114.1(8) . . ?
O22 C60 C59 125.4(10) . . ?
C59 C60 C61 120.6(8) . . ?
C18 C17 C16 120.0(10) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O22 C70 N8 112.9(9) . . ?
O22 C70 H70 123.5 . . ?
N8 C70 H70 123.5 . . ?
O9 C29 N3 112.1(8) . . ?
O9 C29 H29 123.9 . . ?
N3 C29 H29 124.0 . . ?
C58 C57 C63 121.9(7) . . ?
C58 C57 C62 118.0(8) . . ?
C62 C57 C63 120.1(9) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 C58 118.5(10) . . ?
C60 C59 H59 120.8 . . ?
C61 C62 C57 121.0(10) . . ?
C61 C62 H62 119.5 . . ?
C57 C62 H62 119.5 . . ?
O16 C48 C49 128.4(11) . . ?
O16 C48 C47 112.2(9) . . ?
C49 C48 C47 119.4(12) . . ?
O1 C2 C3 127.6(8) . . ?
O1 C2 C1 116.0(9) . . ?
C3 C2 C1 116.4(9) . . ?
C74 C75 H75 119.1 . . ?
C74 C75 C76 121.8(10) . . ?
C76 C75 H75 119.1 . . ?
O5 C9 C10 113.7(12) . . ?
O5 C9 C8 129.1(11) . . ?
C8 C9 C10 117.2(13) . . ?
O18 C53 C52 112.8(11) . . ?
O18 C53 C54 129.6(10) . . ?
C54 C53 C52 117.6(12) . . ?
O17 C50 C51 114.7(10) . . ?
O17 C50 C49 127.3(10) . . ?
C49 C50 C51 118.0(12) . . ?
C21 C20 H20 120.6 . . ?
C21 C20 C19 118.8(9) . . ?
C19 C20 H20 120.6 . . ?
F29 C52 C53 110.0(9) . . ?
F28 C52 F29 106.5(11) . . ?
F28 C52 C53 113.0(10) . . ?
F30 C52 F29 108.3(11) . . ?
F30 C52 F28 106.5(10) . . ?
F30 C52 C53 112.3(11) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 C14 123.1(12) . . ?
C12 C13 H13 118.5 . . ?
O6 C7 C6 114.2(10) . . ?
O6 C7 C8 128.3(12) . . ?
C8 C7 C6 117.4(12) . . ?
O15 C43 C42 112.5(10) . . ?
O15 C43 C44 127.7(11) . . ?
C44 C43 C42 119.7(9) . . ?
O4 C12 C13 126.4(11) . . ?
O4 C12 C11 110.8(11) . . ?
C13 C12 C11 122.7(13) . . ?
O19 C55 C56 114.8(9) . . ?
O19 C55 C54 128.3(11) . . ?
C54 C55 C56 116.9(11) . . ?
H68A C68 H68B 107.7 . . ?
H68A C68 H68C 107.7 . . ?
H68B C68 H68C 107.7 . . ?
C65 C68 H68A 111.1 . . ?
C65 C68 H68B 111.3 . . ?
C65 C68 H68C 111.1 . . ?
N1 C23 C26 103.6(9) . . ?
C25 C23 N1 111.5(9) . . ?
C25 C23 C26 108.4(10) . . ?
C25 C23 C24 123.6(11) . . ?
C24 C23 N1 100.2(7) . . ?
C24 C23 C26 107.7(10) . . ?
F19 C42 F21 105.5(10) . . ?
F19 C42 C43 112.7(11) . . ?
F21 C42 C43 112.5(11) . . ?
F20 C42 F19 105.9(12) . . ?
F20 C42 F21 106.8(12) . . ?
F20 C42 C43 112.8(10) . . ?
N5 C31 N3 109.7(8) . . ?
N5 C31 H31 125.2 . . ?
N3 C31 H31 125.2 . . ?
F45 C51 F44 102.8(10) . . ?
F45 C51 C50 113.4(9) . . ?
F44 C51 C50 111.0(11) . . ?
F43 C51 F45 111.4(12) . . ?
F43 C51 F44 105.5(11) . . ?
F43 C51 C50 111.9(10) . . ?
O13 C40 C39 130.8(9) . . ?
O13 C40 C41 110.6(10) . . ?
C39 C40 C41 118.6(9) . . ?
F10 C10 C9 111.8(13) . . ?
F11 C10 F10 89.1(12) . . ?
F11 C10 C9 112.9(11) . . ?
F12 C10 F10 98.4(13) . . ?
F12 C10 F11 121.6(14) . . ?
F12 C10 C9 117.2(11) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C69 H69A 109.5 . . ?
C65 C69 H69B 109.5 . . ?
C65 C69 H69C 109.4 . . ?
O14 C45 C44 126.7(10) . . ?
O14 C45 C46 114.4(11) . . ?
C44 C45 C46 118.9(9) . . ?
F42 C37 F40 109.8(17) . . ?
F42 C37 F41 104.9(16) . . ?
F42 C37 C38 116.6(12) . . ?
F40 C37 F41 95.7(14) . . ?
F40 C37 C38 113.6(14) . . ?
F41 C37 C38 114.1(14) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(9) . . ?
C4 C3 H3 119.4 . . ?
O2 C4 C3 127.5(11) . . ?
O2 C4 C5 114.3(9) . . ?
C3 C4 C5 118.2(9) . . ?
C43 C44 C45 122.1(9) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 119.0 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.3(11) . . ?
C50 C49 H49 119.3 . . ?
F26 C56 F25 106.9(9) . . ?
F26 C56 C55 108.8(10) . . ?
F27 C56 F26 107.4(11) . . ?
F27 C56 F25 107.8(11) . . ?
F27 C56 C55 115.3(10) . . ?
F25 C56 C55 110.3(11) . . ?
F49 C73 C74 107.3(12) . . ?
F50 C73 F49 98.4(13) . . ?
F50 C73 F51 115.4(13) . . ?
F50 C73 C74 112.5(12) . . ?
F51 C73 F49 102.2(13) . . ?
F51 C73 C74 118.0(10) . . ?
C53 C54 C55 119.4(11) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
O9 C19 C20 123.0(9) . . ?
C18 C19 O9 115.3(8) . . ?
C18 C19 C20 121.6(8) . . ?
F48 C47 F47 107.1(12) . . ?
F48 C47 F46 103.4(15) . . ?
F48 C47 C48 115.0(12) . . ?
F47 C47 C48 111.9(14) . . ?
F46 C47 F47 106.8(14) . . ?
F46 C47 C48 112.0(12) . . ?
N6 C65 C68 102.4(9) . . ?
C69 C65 N6 114.2(9) . . ?
C69 C65 C68 102.1(14) . . ?
C69 C65 C64 129.5(12) . . ?
C64 C65 N6 102.6(8) . . ?
C64 C65 C68 102.4(12) . . ?
O23 C81 C82 111.8(12) . . ?
O23 C81 C80 131.1(11) . . ?
C80 C81 C82 117.1(12) . . ?
N5 C30 H30 122.9 . . ?
N4 C30 N5 114.2(8) . . ?
N4 C30 H30 122.9 . . ?
F16 C11 F18 106.2(12) . . ?
F16 C11 C12 110.6(13) . . ?
F18 C11 C12 111.8(11) . . ?
F17 C11 F16 106.6(11) . . ?
F17 C11 F18 108.0(14) . . ?
F17 C11 C12 113.2(12) . . ?
O26 C74 C75 130.0(10) . . ?
O26 C74 C73 114.5(9) . . ?
C75 C74 C73 115.4(9) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
C40 C39 H39 118.1 . . ?
C40 C39 C38 123.9(10) . . ?
C38 C39 H39 118.0 . . ?
O11 C35 C34 127.9(9) . . ?
O11 C35 C36 113.0(9) . . ?
C34 C35 C36 119.0(9) . . ?
F6 C5 F5 107.5(9) . . ?
F6 C5 C4 110.8(9) . . ?
F5 C5 C4 110.1(10) . . ?
F4 C5 F6 108.5(11) . . ?
F4 C5 F5 107.2(10) . . ?
F4 C5 C4 112.4(9) . . ?
O25 C76 C75 128.3(9) . . ?
O25 C76 C77 114.7(10) . . ?
C75 C76 C77 117.0(10) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O12 C38 C37 116.2(11) . . ?
O12 C38 C39 127.8(11) . . ?
C39 C38 C37 116.0(11) . . ?
F14 C15 F13 106.5(9) . . ?
F14 C15 F15 107.2(11) . . ?
F14 C15 C14 113.1(10) . . ?
F13 C15 C14 111.7(11) . . ?
F15 C15 F13 107.4(10) . . ?
F15 C15 C14 110.5(9) . . ?
F59 C82 F58 101.0(17) . . ?
F59 C82 F60 112.7(16) . . ?
F59 C82 C81 116.6(14) . . ?
F58 C82 C81 109.7(15) . . ?
F60 C82 F58 96.8(16) . . ?
F60 C82 C81 116.7(13) . . ?
C23 C25 H25A 109.4 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C24 C27 104.2(8) . . ?
C28 C24 N2 112.3(9) . . ?
C28 C24 C23 122.6(10) . . ?
C28 C24 C27 106.1(11) . . ?
C23 C24 N2 102.2(7) . . ?
C23 C24 C27 108.1(11) . . ?
C9 C8 C7 119.4(13) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.2 . . ?
F3 C1 C2 114.2(8) . . ?
F2 C1 F3 105.9(9) . . ?
F2 C1 C2 111.3(10) . . ?
F1 C1 F3 106.8(11) . . ?
F1 C1 F2 104.8(11) . . ?
F1 C1 C2 113.1(9) . . ?
N7 C64 C67 104.1(10) . . ?
C66 C64 N7 113.6(11) . . ?
C66 C64 C67 98.0(12) . . ?
C66 C64 C65 132.7(11) . . ?
C65 C64 N7 103.3(9) . . ?
C65 C64 C67 100.8(11) . . ?
C35 C34 H34 119.0 . . ?
C35 C34 C33 122.1(9) . . ?
C33 C34 H34 119.0 . . ?
O10 C33 C32 113.0(10) . . ?
O10 C33 C34 128.0(9) . . ?
C34 C33 C32 118.6(10) . . ?
C81 C80 H80 119.3 . . ?
C81 C80 C79 121.4(11) . . ?
C79 C80 H80 119.3 . . ?
F24 C46 F23 102.6(12) . . ?
F24 C46 C45 113.0(9) . . ?
F23 C46 C45 110.3(10) . . ?
F22 C46 F24 110.0(11) . . ?
F22 C46 F23 105.6(11) . . ?
F22 C46 C45 114.5(12) . . ?
N10 C72 H72 123.2 . . ?
N9 C72 N10 113.6(9) . . ?
N9 C72 H72 123.2 . . ?
F54 C77 F53 103.8(13) . . ?
F54 C77 C76 113.5(12) . . ?
F52 C77 F54 109.6(14) . . ?
F52 C77 F53 102.6(14) . . ?
F52 C77 C76 118.0(11) . . ?
F53 C77 C76 107.8(12) . . ?
O24 C79 C78 113.5(10) . . ?
O24 C79 C80 128.5(12) . . ?
C80 C79 C78 118.0(11) . . ?
F36 C36 C35 107.9(12) . . ?
F35 C36 F36 106.3(12) . . ?
F35 C36 F34 108.0(13) . . ?
F35 C36 C35 113.9(10) . . ?
F34 C36 F36 104.8(11) . . ?
F34 C36 C35 115.2(10) . . ?
F39 C41 C40 113.9(11) . . ?
F37 C41 F39 106.9(9) . . ?
F37 C41 F38 108.0(12) . . ?
F37 C41 C40 111.2(9) . . ?
F38 C41 F39 106.3(9) . . ?
F38 C41 C40 110.3(9) . . ?
O32 Tb3 O30 144.4(2) . . ?
O32 Tb3 O29 141.0(2) . . ?
O32 Tb3 O27 107.7(2) . . ?
O32 Tb3 O34 82.9(2) . . ?
O32 Tb3 O28 70.5(2) . . ?
O30 Tb3 O27 83.16(19) . . ?
O33 Tb3 O32 71.6(2) . . ?
O33 Tb3 O30 80.6(2) . . ?
O33 Tb3 O29 139.0(2) . . ?
O33 Tb3 O27 71.4(2) . . ?
O33 Tb3 O34 142.5(2) . . ?
O33 Tb3 O28 119.2(2) . . ?
O31 Tb3 O32 81.4(2) . . ?
O31 Tb3 O30 71.1(2) . . ?
O31 Tb3 O33 77.9(2) . . ?
O31 Tb3 O29 121.8(2) . . ?
O31 Tb3 O27 142.6(2) . . ?
O31 Tb3 O34 71.4(2) . . ?
O31 Tb3 O28 138.2(2) . . ?
O29 Tb3 O30 74.3(2) . . ?
O29 Tb3 O27 73.8(2) . . ?
O29 Tb3 O34 77.1(2) . . ?
O29 Tb3 O28 72.1(2) . . ?
O34 Tb3 O30 108.24(19) . . ?
O34 Tb3 O27 144.4(2) . . ?
O28 Tb3 O30 144.6(2) . . ?
O28 Tb3 O27 77.07(19) . . ?
O28 Tb3 O34 74.81(18) . . ?
O36 Cu3 O37 92.1(3) . . ?
O36 Cu3 O39 177.5(4) . . ?
O36 Cu3 O38 89.6(4) . . ?
O36 Cu3 N15 88.5(3) . . ?
O37 Cu3 O38 86.8(3) . . ?
O37 Cu3 N15 154.9(4) . . ?
O39 Cu3 O37 88.9(3) . . ?
O39 Cu3 O38 88.1(4) . . ?
O39 Cu3 N15 91.6(3) . . ?
N15 Cu3 O38 118.3(4) . . ?
C86 O32 Tb3 136.1(6) . . ?
C96 O30 Tb3 136.1(7) . . ?
C108 O35 C105 119.2(7) . . ?
C84 O33 Tb3 135.2(5) . . ?
C94 O31 Tb3 135.1(7) . . ?
C91 O29 Tb3 135.2(7) . . ?
N11 O27 Tb3 145.9(5) . . ?
N12 O34 Tb3 140.0(5) . . ?
C89 O28 Tb3 135.3(7) . . ?
C115 O36 Cu3 122.9(7) . . ?
C117 O37 Cu3 123.8(7) . . ?
C122 O39 Cu3 125.8(7) . . ?
C120 O38 Cu3 118.6(10) . . ?
O34 N12 C101 124.6(7) . . ?
O34 N12 C98 121.5(6) . . ?
C101 N12 C98 113.8(6) . . ?
O27 N11 C101 124.5(7) . 2_655 ?
O27 N11 C111 122.6(7) . . ?
C101 N11 C111 112.8(6) 2_655 . ?
N14 N13 C108 122.0(7) . . ?
C110 N13 N14 110.5(8) . . ?
C110 N13 C108 127.4(8) . . ?
C109 N15 Cu3 130.1(7) . . ?
C110 N15 Cu3 127.3(6) . . ?
C110 N15 C109 102.6(8) . . ?
C109 N14 N13 102.7(7) . . ?
N12 C101 N11 106.2(7) . 2_645 ?
N12 C101 C102 127.0(7) . . ?
N11 C101 C102 126.7(7) 2_645 . ?
F73 C93 C94 109.6(11) . . ?
F75 C93 F73 109.3(13) . . ?
F75 C93 C94 110.7(11) . . ?
F74 C93 F73 106.3(11) . . ?
F74 C93 F75 108.7(14) . . ?
F74 C93 C94 112.1(12) . . ?
F88 C119 F90 118(3) . . ?
F88 C119 F89 104(2) . . ?
F88 C119 C120 114.1(15) . . ?
F90 C119 F89 97.3(17) . . ?
F90 C119 C120 111.0(18) . . ?
F89 C119 C120 111(2) . . ?
C103 C102 C101 119.6(8) . . ?
C107 C102 C101 121.6(7) . . ?
C107 C102 C103 118.8(8) . . ?
O39 C122 C123 114.4(11) . . ?
O39 C122 C121 128.2(12) . . ?
C121 C122 C123 117.4(12) . . ?
F85 C123 C122 110.2(11) . . ?
F86 C123 F85 108.1(16) . . ?
F86 C123 F87 108.0(12) . . ?
F86 C123 C122 111.4(11) . . ?
F87 C123 F85 104.6(11) . . ?
F87 C123 C122 114.2(15) . . ?
O38 C120 C119 112.0(18) . . ?
O38 C120 C121 129.6(13) . . ?
C121 C120 C119 118.3(18) . . ?
F79 C114 C115 110.4(14) . . ?
F80 C114 F79 106.0(16) . . ?
F80 C114 F81 113.0(17) . . ?
F80 C114 C115 114.2(15) . . ?
F81 C114 F79 98.9(16) . . ?
F81 C114 C115 112.9(13) . . ?
F67 C88 F68 107.9(14) . . ?
F67 C88 C89 110.5(11) . . ?
F68 C88 C89 111.2(12) . . ?
F69 C88 F67 109.1(12) . . ?
F69 C88 F68 104.3(13) . . ?
F69 C88 C89 113.6(12) . . ?
C122 C121 C120 122.6(12) . . ?
C122 C121 H121 118.7 . . ?
C120 C121 H121 118.7 . . ?
N11 C111 C112 107.0(8) . . ?
N11 C111 C98 100.1(6) . 2_655 ?
C112 C111 C98 111.8(7) . 2_655 ?
C113 C111 N11 110.2(7) . . ?
C113 C111 C112 109.9(8) . . ?
C113 C111 C98 117.1(9) . 2_655 ?
O33 C84 C85 128.6(9) . . ?
O33 C84 C83 112.1(9) . . ?
C85 C84 C83 119.3(10) . . ?
O35 C105 C106 125.2(9) . . ?
C104 C105 O35 113.8(7) . . ?
C104 C105 C106 121.0(9) . . ?
O32 C86 C85 127.6(10) . . ?
O32 C86 C87 114.2(8) . . ?
C85 C86 C87 118.1(11) . . ?
C105 C104 H104 119.8 . . ?
C105 C104 C103 120.4(8) . . ?
C103 C104 H104 119.8 . . ?
C105 C106 H106 120.7 . . ?
C105 C106 C107 118.6(9) . . ?
C107 C106 H106 120.7 . . ?
O29 C91 C92 113.7(9) . . ?
O29 C91 C90 128.0(12) . . ?
C90 C91 C92 118.2(10) . . ?
N15 C109 H109 122.9 . . ?
N14 C109 N15 114.1(9) . . ?
N14 C109 H109 122.9 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
O37 C117 C118 112.9(10) . . ?
O37 C117 C116 126.8(10) . . ?
C116 C117 C118 120.3(10) . . ?
O30 C96 C97 116.8(9) . . ?
O30 C96 C95 127.7(10) . . ?
C95 C96 C97 115.4(8) . . ?
F84 C118 C117 108.5(12) . . ?
F82 C118 F84 106.0(11) . . ?
F82 C118 C117 112.6(11) . . ?
F83 C118 F84 105.3(12) . . ?
F83 C118 F82 111.8(14) . . ?
F83 C118 C117 112.1(10) . . ?
C102 C103 H103 120.3 . . ?
C104 C103 C102 119.4(8) . . ?
C104 C103 H103 120.3 . . ?
C102 C107 C106 121.8(8) . . ?
C102 C107 H107 119.1 . . ?
C106 C107 H107 119.1 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
F70 C92 F71 108.1(11) . . ?
F70 C92 F72 107.2(11) . . ?
F70 C92 C91 113.6(10) . . ?
F71 C92 F72 106.0(11) . . ?
F71 C92 C91 110.4(10) . . ?
F72 C92 C91 111.2(10) . . ?
F76 C97 F77 100.2(11) . . ?
F76 C97 F78 108.4(10) . . ?
F76 C97 C96 113.6(11) . . ?
F77 C97 F78 106.5(12) . . ?
F77 C97 C96 112.9(8) . . ?
F78 C97 C96 114.2(9) . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
N12 C98 C111 99.6(7) . 2_645 ?
C100 C98 N12 110.6(8) . . ?
C100 C98 C111 116.9(7) . 2_645 ?
C100 C98 C99 110.6(8) . . ?
C99 C98 N12 106.8(7) . . ?
C99 C98 C111 111.4(8) . 2_645 ?
C84 C85 H85 119.6 . . ?
C86 C85 C84 120.8(10) . . ?
C86 C85 H85 119.6 . . ?
O28 C89 C88 112.9(12) . . ?
O28 C89 C90 127.7(9) . . ?
C90 C89 C88 119.4(10) . . ?
C91 C90 C89 121.5(10) . . ?
C91 C90 H90 119.3 . . ?
C89 C90 H90 119.3 . . ?
O31 C94 C93 111.7(11) . . ?
O31 C94 C95 128.6(10) . . ?
C95 C94 C93 119.7(10) . . ?
F61 C83 C84 110.7(9) . . ?
F63 C83 F61 105.1(9) . . ?
F63 C83 C84 111.1(9) . . ?
F62 C83 F61 107.7(9) . . ?
F62 C83 F63 108.4(10) . . ?
F62 C83 C84 113.4(10) . . ?
N13 C110 N15 110.1(9) . . ?
N13 C110 H110 124.9 . . ?
N15 C110 H110 124.9 . . ?
C96 C95 H95 119.8 . . ?
C94 C95 C96 120.5(9) . . ?
C94 C95 H95 119.8 . . ?
O36 C115 C114 112.0(11) . . ?
O36 C115 C116 129.6(11) . . ?
C116 C115 C114 118.3(10) . . ?
C117 C116 H116 119.5 . . ?
C115 C116 C117 121.0(10) . . ?
C115 C116 H116 119.5 . . ?
O35 C108 N13 113.2(8) . . ?
O35 C108 H108 123.4 . . ?
N13 C108 H108 123.4 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
F64 C87 F65 108.5(12) . . ?
F64 C87 F66 106.5(11) . . ?
F64 C87 C86 112.6(10) . . ?
F65 C87 F66 103.4(10) . . ?
F65 C87 C86 113.6(9) . . ?
F66 C87 C86 111.6(11) . . ?

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
Tb2 O18 C53 C52 -172.6(7) . . . . ?
Tb2 O18 C53 C54 5.5(16) . . . . ?
Tb2 O19 C55 C56 172.6(7) . . . . ?
Tb2 O19 C55 C54 -7.0(16) . . . . ?
Tb2 O17 C50 C51 178.1(7) . . . . ?
Tb2 O17 C50 C49 -2.4(19) . . . . ?
Tb2 O16 C48 C49 -12.1(19) . . . . ?
Tb2 O16 C48 C47 171.0(9) . . . . ?
Tb2 O8 N2 C22 -81.8(12) . . . . ?
Tb2 O8 N2 C24 96.5(10) . . . . ?
Tb2 O20 N6 C63 -91.5(11) . . . . ?
Tb2 O20 N6 C65 87.6(12) . . . . ?
Tb2 O14 C45 C44 1.5(16) . . . . ?
Tb2 O14 C45 C46 -177.2(7) . . . . ?
Tb2 O15 C43 C42 166.6(8) . . . . ?
Tb2 O15 C43 C44 -16.8(17) . . . . ?
Tb1 O3 C14 C13 0.6(17) . . . . ?
Tb1 O3 C14 C15 -178.6(7) . . . . ?
Tb1 O1 C2 C3 9.9(16) . . . . ?
Tb1 O1 C2 C1 -173.1(6) . . . . ?
Tb1 O5 C9 C10 -169.7(7) . . . . ?
Tb1 O5 C9 C8 11.5(17) . . . . ?
Tb1 O4 C12 C13 -14.3(18) . . . . ?
Tb1 O4 C12 C11 168.3(8) . . . . ?
Tb1 O6 C7 C6 171.6(10) . . . . ?
Tb1 O6 C7 C8 -6.4(19) . . . . ?
Tb1 O21 N7 C63 -84.3(12) 1_545 . . . ?
Tb1 O21 N7 C64 92.6(10) 1_545 . . . ?
Tb1 O2 C4 C3 -15.4(18) . . . . ?
Tb1 O2 C4 C5 166.1(8) . . . . ?
Tb1 O7 N1 C22 -94.9(11) . . . . ?
Tb1 O7 N1 C23 81.1(14) . . . . ?
Cu2 O25 C76 C75 -12.0(19) . . . . ?
Cu2 O25 C76 C77 169.8(8) . . . . ?
Cu2 O24 C79 C78 158.8(8) . . . . ?
Cu2 O24 C79 C80 -18.7(16) . . . . ?
Cu2 O26 C74 C75 12.7(19) . . . . ?
Cu2 O26 C74 C73 -169.0(10) . . . . ?
Cu2 O23 C81 C82 -161.8(10) . . . . ?
Cu2 O23 C81 C80 18(2) . . . . ?
Cu2 N10 C71 N8 174.0(7) . . . . ?
Cu2 N10 C72 N9 -174.7(7) . . . . ?
Cu1 O13 C40 C39 -11.6(14) . . . . ?
Cu1 O13 C40 C41 166.2(6) . . . . ?
Cu1 O10 C33 C32 -178.3(13) . . . . ?
Cu1 O10 C33 C34 -6(2) . . . . ?
Cu1 O12 C38 C37 -170.1(8) . . . . ?
Cu1 O12 C38 C39 8.3(15) . . . . ?
Cu1 O11 C35 C34 5.5(18) . . . . ?
Cu1 O11 C35 C36 -178.2(9) . . . . ?
Cu1 N5 C31 N3 -176.2(7) . . . . ?
Cu1 N5 C30 N4 176.5(7) . . . . ?
F33 C32 C33 O10 168(2) . . . . ?
F33 C32 C33 C34 -5(3) . . . . ?
F49 C73 C74 O26 -73.7(14) . . . . ?
F49 C73 C74 C75 104.9(13) . . . . ?
F32 C32 C33 O10 15(3) . . . . ?
F32 C32 C33 C34 -158(2) . . . . ?
F50 C73 C74 O26 33(2) . . . . ?
F50 C73 C74 C75 -147.9(14) . . . . ?
F9 C6 C7 O6 -179.0(15) . . . . ?
F9 C6 C7 C8 -1(2) . . . . ?
F42 C37 C38 O12 -125.5(16) . . . . ?
F42 C37 C38 C39 55.9(19) . . . . ?
F57 C78 C79 O24 170.3(11) . . . . ?
F57 C78 C79 C80 -11.9(18) . . . . ?
F55 C78 C79 O24 -72.0(15) . . . . ?
F55 C78 C79 C80 105.7(15) . . . . ?
F56 C78 C79 O24 52.3(17) . . . . ?
F56 C78 C79 C80 -129.9(13) . . . . ?
F7 C6 C7 O6 54.9(19) . . . . ?
F7 C6 C7 C8 -126.9(14) . . . . ?
F31 C32 C33 O10 -87.1(19) . . . . ?
F31 C32 C33 C34 99.8(19) . . . . ?
F40 C37 C38 O12 105.3(17) . . . . ?
F40 C37 C38 C39 -73.2(18) . . . . ?
F51 C73 C74 O26 171.7(14) . . . . ?
F51 C73 C74 C75 -10(2) . . . . ?
F8 C6 C7 O6 -60.9(18) . . . . ?
F8 C6 C7 C8 117.4(15) . . . . ?
F41 C37 C38 O12 -2.9(19) . . . . ?
F41 C37 C38 C39 178.6(13) . . . . ?
O3 C14 C13 C12 2.1(18) . . . . ?
O3 C14 C15 F14 -159.3(10) . . . . ?
O3 C14 C15 F13 -39.1(13) . . . . ?
O3 C14 C15 F15 80.4(13) . . . . ?
O1 C2 C3 C4 2.8(18) . . . . ?
O1 C2 C1 F3 -117.7(11) . . . . ?
O1 C2 C1 F2 122.4(11) . . . . ?
O1 C2 C1 F1 4.7(15) . . . . ?
O18 C53 C52 F29 82.1(14) . . . . ?
O18 C53 C52 F28 -159.0(10) . . . . ?
O18 C53 C52 F30 -38.6(13) . . . . ?
O18 C53 C54 C55 2.9(17) . . . . ?
O13 C40 C39 C38 -0.6(17) . . . . ?
O13 C40 C41 F39 165.6(9) . . . . ?
O13 C40 C41 F37 -73.5(11) . . . . ?
O13 C40 C41 F38 46.3(13) . . . . ?
O19 C55 C56 F26 57.2(12) . . . . ?
O19 C55 C56 F27 177.9(10) . . . . ?
O19 C55 C56 F25 -59.8(12) . . . . ?
O19 C55 C54 C53 -2.3(17) . . . . ?
O5 C9 C10 F10 149.8(12) . . . . ?
O5 C9 C10 F11 51.2(18) . . . . ?
O5 C9 C10 F12 -97.8(17) . . . . ?
O5 C9 C8 C7 1(2) . . . . ?
O17 C50 C51 F45 -154.5(11) . . . . ?
O17 C50 C51 F44 -39.3(14) . . . . ?
O17 C50 C51 F43 78.3(15) . . . . ?
O17 C50 C49 C48 1(2) . . . . ?
O16 C48 C49 C50 6(2) . . . . ?
O16 C48 C47 F48 -44.1(19) . . . . ?
O16 C48 C47 F47 78.3(14) . . . . ?
O16 C48 C47 F46 -161.8(13) . . . . ?
O8 N2 C22 N1 -178.2(8) . . . . ?
O8 N2 C22 C16 1.4(15) . . . . ?
O8 N2 C24 C28 30.2(15) . . . . ?
O8 N2 C24 C23 163.4(9) . . . . ?
O8 N2 C24 C27 -84.1(11) . . . . ?
O20 N6 C63 N7 -174.2(8) . . . . ?
O20 N6 C63 C57 4.5(16) . . . . ?
O20 N6 C65 C68 -87.8(13) . . . . ?
O20 N6 C65 C69 21.6(17) . . . . ?
O20 N6 C65 C64 166.2(9) . . . . ?
O4 C12 C11 F16 -155.0(10) . . . . ?
O4 C12 C11 F18 86.8(14) . . . . ?
O4 C12 C11 F17 -35.4(18) . . . . ?
O14 C45 C44 C43 6.0(18) . . . . ?
O14 C45 C46 F24 65.3(15) . . . . ?
O14 C45 C46 F23 -48.8(13) . . . . ?
O14 C45 C46 F22 -167.7(12) . . . . ?
O6 C7 C8 C9 -3(2) . . . . ?
O15 C43 C42 F19 72.6(13) . . . . ?
O15 C43 C42 F21 -168.3(10) . . . . ?
O15 C43 C42 F20 -47.4(14) . . . . ?
O15 C43 C44 C45 1.8(18) . . . . ?
O21 N7 C63 N6 -178.8(9) . . . . ?
O21 N7 C63 C57 2.5(16) . . . . ?
O21 N7 C64 C66 20.2(16) . . . . ?
O21 N7 C64 C67 -85.3(12) . . . . ?
O21 N7 C64 C65 169.8(9) . . . . ?
O25 C76 C77 F54 36.8(19) . . . . ?
O25 C76 C77 F52 166.9(16) . . . . ?
O25 C76 C77 F53 -77.6(15) . . . . ?
O2 C4 C5 F6 -45.1(13) . . . . ?
O2 C4 C5 F5 73.8(12) . . . . ?
O2 C4 C5 F4 -166.7(11) . . . . ?
O7 N1 C22 N2 -170.7(9) . . . . ?
O7 N1 C22 C16 9.8(17) . . . . ?
O7 N1 C23 C26 -89.1(11) . . . . ?
O7 N1 C23 C25 27.3(15) . . . . ?
O7 N1 C23 C24 159.8(10) . . . . ?
O22 C60 C59 C58 179.5(8) . . . . ?
O23 C81 C82 F59 -52(2) . . . . ?
O23 C81 C82 F58 61.5(16) . . . . ?
O23 C81 C82 F60 170.2(17) . . . . ?
O23 C81 C80 C79 3(2) . . . . ?
O11 C35 C34 C33 0(2) . . . . ?
O11 C35 C36 F36 78.0(13) . . . . ?
O11 C35 C36 F35 -39.8(18) . . . . ?
O11 C35 C36 F34 -165.4(12) . . . . ?
N6 C63 C57 C58 147.4(10) . . . . ?
N6 C63 C57 C62 -31.3(15) . . . . ?
N6 C65 C64 N7 15.0(12) . . . . ?
N6 C65 C64 C66 155.9(16) . . . . ?
N6 C65 C64 C67 -92.4(11) . . . . ?
N1 C22 C16 C21 142.5(10) . . . . ?
N1 C22 C16 C17 -34.9(15) . . . . ?
N1 C23 C24 N2 22.5(12) . . . . ?
N1 C23 C24 C28 149.3(12) . . . . ?
N1 C23 C24 C27 -87.0(10) . . . . ?
N7 C63 C57 C58 -34.2(15) . . . . ?
N7 C63 C57 C62 147.2(10) . . . . ?
N2 C22 C16 C21 -37.0(14) . . . . ?
N2 C22 C16 C17 145.6(9) . . . . ?
N3 N4 C30 N5 -1.1(13) . . . . ?
N4 N3 C29 O9 -97.4(10) . . . . ?
N4 N3 C31 N5 0.8(13) . . . . ?
N8 N9 C72 N10 0.6(12) . . . . ?
N9 N8 C71 N10 1.5(12) . . . . ?
N9 N8 C70 O22 -114.5(10) . . . . ?
C63 N6 C65 C68 91.3(13) . . . . ?
C63 N6 C65 C69 -159.2(14) . . . . ?
C63 N6 C65 C64 -14.6(13) . . . . ?
C63 N7 C64 C66 -162.5(11) . . . . ?
C63 N7 C64 C67 92.0(11) . . . . ?
C63 N7 C64 C65 -12.9(13) . . . . ?
C63 C57 C62 C61 177.6(9) . . . . ?
C6 C7 C8 C9 178.8(13) . . . . ?
C22 N1 C23 C26 87.4(10) . . . . ?
C22 N1 C23 C25 -156.2(10) . . . . ?
C22 N1 C23 C24 -23.8(13) . . . . ?
C22 N2 C24 C28 -151.3(10) . . . . ?
C22 N2 C24 C23 -18.2(12) . . . . ?
C22 N2 C24 C27 94.3(10) . . . . ?
C22 C16 C17 C18 178.0(8) . . . . ?
C21 C16 C17 C18 0.6(13) . . . . ?
C21 C20 C19 O9 178.7(8) . . . . ?
C21 C20 C19 C18 -1.6(14) . . . . ?
C71 N10 C72 N9 0.2(13) . . . . ?
C71 N8 N9 C72 -1.3(11) . . . . ?
C71 N8 C70 O22 65.2(12) . . . . ?
C58 C57 C62 C61 -1.1(14) . . . . ?
C61 C60 C59 C58 -1.9(14) . . . . ?
C14 C13 C12 O4 4.7(19) . . . . ?
C14 C13 C12 C11 -178.3(11) . . . . ?
C16 C21 C20 C19 0.8(13) . . . . ?
C60 O22 C70 N8 84.2(10) . . . . ?
C60 C61 C62 C57 -0.9(15) . . . . ?
C17 C18 C19 O9 -178.4(8) . . . . ?
C17 C18 C19 C20 1.9(14) . . . . ?
C70 O22 C60 C61 167.1(8) . . . . ?
C70 O22 C60 C59 -14.2(13) . . . . ?
C70 N8 N9 C72 178.5(10) . . . . ?
C70 N8 C71 N10 -178.2(9) . . . . ?
C29 O9 C19 C18 157.8(8) . . . . ?
C29 O9 C19 C20 -22.5(12) . . . . ?
C29 N3 N4 C30 179.1(10) . . . . ?
C29 N3 C31 N5 -178.1(10) . . . . ?
C57 C58 C59 C60 -0.1(14) . . . . ?
C59 C58 C57 C63 -177.1(8) . . . . ?
C59 C58 C57 C62 1.6(14) . . . . ?
C62 C61 C60 O22 -178.8(8) . . . . ?
C62 C61 C60 C59 2.5(14) . . . . ?
C2 C3 C4 O2 0.2(19) . . . . ?
C2 C3 C4 C5 178.7(10) . . . . ?
C75 C76 C77 F54 -141.7(15) . . . . ?
C75 C76 C77 F52 -12(2) . . . . ?
C75 C76 C77 F53 103.9(14) . . . . ?
C20 C21 C16 C22 -177.7(8) . . . . ?
C20 C21 C16 C17 -0.3(13) . . . . ?
C52 C53 C54 C55 -179.0(10) . . . . ?
C13 C14 C15 F14 21.4(15) . . . . ?
C13 C14 C15 F13 141.6(11) . . . . ?
C13 C14 C15 F15 -98.8(13) . . . . ?
C13 C12 C11 F16 27.5(16) . . . . ?
C13 C12 C11 F18 -90.7(17) . . . . ?
C13 C12 C11 F17 147.1(14) . . . . ?
C68 C65 C64 N7 -90.9(11) . . . . ?
C68 C65 C64 C66 50(2) . . . . ?
C68 C65 C64 C67 161.7(11) . . . . ?
C23 N1 C22 N2 13.0(12) . . . . ?
C23 N1 C22 C16 -166.6(10) . . . . ?
C42 C43 C44 C45 178.2(11) . . . . ?
C31 N5 C30 N4 1.5(13) . . . . ?
C31 N3 N4 C30 0.2(12) . . . . ?
C31 N3 C29 O9 81.3(12) . . . . ?
C51 C50 C49 C48 -179.1(11) . . . . ?
C40 C39 C38 O12 1.7(18) . . . . ?
C40 C39 C38 C37 -179.9(11) . . . . ?
C10 C9 C8 C7 -177.9(11) . . . . ?
C69 C65 C64 N7 151.8(15) . . . . ?
C69 C65 C64 C66 -67(3) . . . . ?
C69 C65 C64 C67 44.4(18) . . . . ?
C3 C2 C1 F3 59.6(14) . . . . ?
C3 C2 C1 F2 -60.3(13) . . . . ?
C3 C2 C1 F1 -177.9(11) . . . . ?
C3 C4 C5 F6 136.2(10) . . . . ?
C3 C4 C5 F5 -104.9(11) . . . . ?
C3 C4 C5 F4 14.6(16) . . . . ?
C44 C43 C42 F19 -104.4(13) . . . . ?
C44 C43 C42 F21 14.8(17) . . . . ?
C44 C43 C42 F20 135.7(12) . . . . ?
C44 C45 C46 F24 -113.5(13) . . . . ?
C44 C45 C46 F23 132.4(11) . . . . ?
C44 C45 C46 F22 13.5(17) . . . . ?
C49 C48 C47 F48 138.6(14) . . . . ?
C49 C48 C47 F47 -98.9(15) . . . . ?
C49 C48 C47 F46 21(2) . . . . ?
C49 C50 C51 F45 25.9(17) . . . . ?
C49 C50 C51 F44 141.2(12) . . . . ?
C49 C50 C51 F43 -101.2(14) . . . . ?
C56 C55 C54 C53 178.1(10) . . . . ?
C54 C53 C52 F29 -96.3(13) . . . . ?
C54 C53 C52 F28 22.6(16) . . . . ?
C54 C53 C52 F30 143.0(11) . . . . ?
C54 C55 C56 F26 -123.1(10) . . . . ?
C54 C55 C56 F27 -2.5(15) . . . . ?
C54 C55 C56 F25 119.9(11) . . . . ?
C19 O9 C29 N3 95.7(9) . . . . ?
C19 C18 C17 C16 -1.3(14) . . . . ?
C47 C48 C49 C50 -177.3(13) . . . . ?
C65 N6 C63 N7 6.7(11) . . . . ?
C65 N6 C63 C57 -174.6(9) . . . . ?
C81 C80 C79 O24 -2(2) . . . . ?
C81 C80 C79 C78 -179.0(12) . . . . ?
C30 N5 C31 N3 -1.3(12) . . . . ?
C74 C75 C76 O25 -1(2) . . . . ?
C74 C75 C76 C77 176.9(12) . . . . ?
C39 C40 C41 F39 -16.3(14) . . . . ?
C39 C40 C41 F37 104.6(12) . . . . ?
C39 C40 C41 F38 -135.6(11) . . . . ?
C35 C34 C33 O10 1(2) . . . . ?
C35 C34 C33 C32 172.5(16) . . . . ?
C76 C75 C74 O26 1(2) . . . . ?
C76 C75 C74 C73 -176.9(13) . . . . ?
C26 C23 C24 N2 -85.4(10) . . . . ?
C26 C23 C24 C28 41.4(15) . . . . ?
C26 C23 C24 C27 165.1(9) . . . . ?
C15 C14 C13 C12 -178.8(11) . . . . ?
C82 C81 C80 C79 -176.5(13) . . . . ?
C25 C23 C24 N2 147.1(11) . . . . ?
C25 C23 C24 C28 -86.2(18) . . . . ?
C25 C23 C24 C27 37.6(14) . . . . ?
C24 N2 C22 N1 3.4(11) . . . . ?
C24 N2 C22 C16 -177.0(10) . . . . ?
C8 C9 C10 F10 -31.3(17) . . . . ?
C8 C9 C10 F11 -129.9(15) . . . . ?
C8 C9 C10 F12 81(2) . . . . ?
C1 C2 C3 C4 -174.2(10) . . . . ?
C64 N7 C63 N6 4.0(12) . . . . ?
C64 N7 C63 C57 -174.7(10) . . . . ?
C34 C35 C36 F36 -105.3(14) . . . . ?
C34 C35 C36 F35 136.9(14) . . . . ?
C34 C35 C36 F34 11(2) . . . . ?
C80 C81 C82 F59 127.4(19) . . . . ?
C80 C81 C82 F58 -118.7(16) . . . . ?
C80 C81 C82 F60 -10(2) . . . . ?
C46 C45 C44 C43 -175.3(10) . . . . ?
C72 N10 C71 N8 -1.0(11) . . . . ?
C36 C35 C34 C33 -176.5(13) . . . . ?
C41 C40 C39 C38 -178.2(10) . . . . ?
Tb3 O32 C86 C85 5.4(16) . . . . ?
Tb3 O32 C86 C87 -177.6(7) . . . . ?
Tb3 O30 C96 C97 175.1(6) . . . . ?
Tb3 O30 C96 C95 -2.1(15) . . . . ?
Tb3 O33 C84 C85 3.5(15) . . . . ?
Tb3 O33 C84 C83 -179.7(6) . . . . ?
Tb3 O31 C94 C93 -171.2(8) . . . . ?
Tb3 O31 C94 C95 10.2(18) . . . . ?
Tb3 O29 C91 C92 -177.9(7) . . . . ?
Tb3 O29 C91 C90 2.1(15) . . . . ?
Tb3 O27 N11 C101 91.4(10) . . . 2_655 ?
Tb3 O27 N11 C111 -85.2(12) . . . . ?
Tb3 O34 N12 C101 82.0(11) . . . . ?
Tb3 O34 N12 C98 -93.3(9) . . . . ?
Tb3 O28 C89 C88 -174.7(8) . . . . ?
Tb3 O28 C89 C90 6.8(16) . . . . ?
Cu3 O36 C115 C114 -164.5(11) . . . . ?
Cu3 O36 C115 C116 14(2) . . . . ?
Cu3 O37 C117 C118 170.7(9) . . . . ?
Cu3 O37 C117 C116 -8.2(17) . . . . ?
Cu3 O39 C122 C123 -165.0(8) . . . . ?
Cu3 O39 C122 C121 15.0(17) . . . . ?
Cu3 O38 C120 C119 156.9(10) . . . . ?
Cu3 O38 C120 C121 -19.7(17) . . . . ?
Cu3 N15 C109 N14 -179.0(8) . . . . ?
Cu3 N15 C110 N13 178.7(7) . . . . ?
F67 C88 C89 O28 -71.9(17) . . . . ?
F67 C88 C89 C90 106.7(14) . . . . ?
F68 C88 C89 O28 47.8(15) . . . . ?
F68 C88 C89 C90 -133.6(13) . . . . ?
F73 C93 C94 O31 -74.4(15) . . . . ?
F73 C93 C94 C95 104.3(12) . . . . ?
F88 C119 C120 O38 -74(3) . . . . ?
F88 C119 C120 C121 103(3) . . . . ?
F75 C93 C94 O31 165.0(13) . . . . ?
F75 C93 C94 C95 -16(2) . . . . ?
F79 C114 C115 O36 -49(2) . . . . ?
F79 C114 C115 C116 133.1(15) . . . . ?
F90 C119 C120 O38 63(3) . . . . ?
F90 C119 C120 C121 -120(3) . . . . ?
F74 C93 C94 O31 43.4(14) . . . . ?
F74 C93 C94 C95 -137.9(11) . . . . ?
F80 C114 C115 O36 71(2) . . . . ?
F80 C114 C115 C116 -107.5(19) . . . . ?
F81 C114 C115 O36 -158.3(16) . . . . ?
F81 C114 C115 C116 23(2) . . . . ?
F69 C88 C89 O28 165.1(12) . . . . ?
F69 C88 C89 C90 -16.4(19) . . . . ?
F89 C119 C120 O38 170(2) . . . . ?
F89 C119 C120 C121 -13(3) . . . . ?
O32 C86 C85 C84 -2.2(16) . . . . ?
O32 C86 C87 F64 -79.4(14) . . . . ?
O32 C86 C87 F65 156.7(10) . . . . ?
O32 C86 C87 F66 40.3(13) . . . . ?
O30 C96 C97 F76 -112.4(12) . . . . ?
O30 C96 C97 F77 0.8(14) . . . . ?
O30 C96 C97 F78 122.6(11) . . . . ?
O30 C96 C95 C94 -4.6(17) . . . . ?
O35 C105 C104 C103 179.1(7) . . . . ?
O35 C105 C106 C107 -179.0(8) . . . . ?
O33 C84 C85 C86 -2.2(15) . . . . ?
O33 C84 C83 F61 -67.9(11) . . . . ?
O33 C84 C83 F63 48.5(13) . . . . ?
O33 C84 C83 F62 170.9(9) . . . . ?
O31 C94 C95 C96 0.5(18) . . . . ?
O29 C91 C92 F70 171.9(10) . . . . ?
O29 C91 C92 F71 -66.5(12) . . . . ?
O29 C91 C92 F72 50.9(12) . . . . ?
O29 C91 C90 C89 -0.6(18) . . . . ?
O27 N11 C111 C112 83.4(10) . . . . ?
O27 N11 C111 C113 -36.0(11) . . . . ?
O27 N11 C111 C98 -159.9(8) . . . 2_655 ?
O34 N12 C101 N11 174.2(7) . . . 2_645 ?
O34 N12 C101 C102 -2.7(13) . . . . ?
O34 N12 C98 C111 -160.5(7) . . . 2_645 ?
O34 N12 C98 C100 -36.9(10) . . . . ?
O34 N12 C98 C99 83.5(9) . . . . ?
O28 C89 C90 C91 -3.9(18) . . . . ?
O36 C115 C116 C117 3(2) . . . . ?
O37 C117 C118 F84 -82.6(14) . . . . ?
O37 C117 C118 F82 160.3(12) . . . . ?
O37 C117 C118 F83 33.2(17) . . . . ?
O37 C117 C116 C115 -6(2) . . . . ?
O39 C122 C123 F85 84.4(14) . . . . ?
O39 C122 C123 F86 -35.6(18) . . . . ?
O39 C122 C123 F87 -158.2(11) . . . . ?
O39 C122 C121 C120 4(2) . . . . ?
O38 C120 C121 C122 1(2) . . . . ?
N12 C101 C102 C103 -148.0(8) . . . . ?
N12 C101 C102 C107 33.6(13) . . . . ?
N11 C101 C102 C103 35.7(12) 2_645 . . . ?
N11 C101 C102 C107 -142.7(8) 2_645 . . . ?
N13 N14 C109 N15 0.4(13) . . . . ?
N14 N13 C110 N15 0.4(13) . . . . ?
N14 N13 C108 O35 112.8(10) . . . . ?
C101 N12 C98 C111 23.7(9) . . . 2_645 ?
C101 N12 C98 C100 147.3(8) . . . . ?
C101 N12 C98 C99 -92.3(8) . . . . ?
C101 N11 C111 C112 -93.6(8) 2_655 . . . ?
C101 N11 C111 C113 147.0(8) 2_655 . . . ?
C101 N11 C111 C98 23.1(10) 2_655 . . 2_655 ?
C101 C102 C103 C104 -178.9(7) . . . . ?
C101 C102 C107 C106 179.1(8) . . . . ?
C93 C94 C95 C96 -178.0(11) . . . . ?
C119 C120 C121 C122 -175.9(12) . . . . ?
C123 C122 C121 C120 -175.7(11) . . . . ?
C114 C115 C116 C117 -179.3(14) . . . . ?
C88 C89 C90 C91 177.8(11) . . . . ?
C121 C122 C123 F85 -95.6(15) . . . . ?
C121 C122 C123 F86 144.4(14) . . . . ?
C121 C122 C123 F87 21.7(17) . . . . ?
C105 O35 C108 N13 -89.7(9) . . . . ?
C105 C104 C103 C102 0.9(13) . . . . ?
C105 C106 C107 C102 -1.3(13) . . . . ?
C104 C105 C106 C107 1.7(13) . . . . ?
C106 C105 C104 C103 -1.5(13) . . . . ?
C109 N15 C110 N13 -0.1(13) . . . . ?
C118 C117 C116 C115 175.5(13) . . . . ?
C103 C102 C107 C106 0.7(12) . . . . ?
C107 C102 C103 C104 -0.5(12) . . . . ?
C92 C91 C90 C89 179.4(10) . . . . ?
C97 C96 C95 C94 178.3(10) . . . . ?
C98 N12 C101 N11 -10.2(9) . . . 2_645 ?
C98 N12 C101 C102 172.9(8) . . . . ?
C85 C84 C83 F61 109.2(11) . . . . ?
C85 C84 C83 F63 -134.4(10) . . . . ?
C85 C84 C83 F62 -12.0(13) . . . . ?
C85 C86 C87 F64 97.8(13) . . . . ?
C85 C86 C87 F65 -26.0(15) . . . . ?
C85 C86 C87 F66 -142.4(11) . . . . ?
C90 C91 C92 F70 -8.1(16) . . . . ?
C90 C91 C92 F71 113.5(11) . . . . ?
C90 C91 C92 F72 -129.2(10) . . . . ?
C83 C84 C85 C86 -178.8(9) . . . . ?
C110 N13 N14 C109 -0.5(12) . . . . ?
C110 N13 C108 O35 -64.5(13) . . . . ?
C110 N15 C109 N14 -0.2(13) . . . . ?
C95 C96 C97 F76 65.1(13) . . . . ?
C95 C96 C97 F77 178.3(11) . . . . ?
C95 C96 C97 F78 -59.9(14) . . . . ?
C116 C117 C118 F84 96.3(13) . . . . ?
C116 C117 C118 F82 -21(2) . . . . ?
C116 C117 C118 F83 -147.9(13) . . . . ?
C108 O35 C105 C104 -161.8(8) . . . . ?
C108 O35 C105 C106 18.9(12) . . . . ?
C108 N13 N14 C109 -178.2(10) . . . . ?
C108 N13 C110 N15 177.9(10) . . . . ?
C87 C86 C85 C84 -179.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
