#------------------------------------------------------------------------------
#$Date: 2019-11-28 18:15:04 +0100 (jue 28 de nov de 2019) $
#$Revision: 244390 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/56/7125608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125608
loop_
_publ_author_name
'Zhu, Mei'
'Mei, Xuelan'
'Ma, Yue'
'Li, Licun'
'Liao, Daizheng'
'Sutter, Jean-Pascal'
_publ_section_title
;
 Nitronyl nitroxide-metal complexes as metallo-ligands for the
 construction of hetero-tri-spin (2p-3d-4f) chains.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1906
_journal_page_last               1908
_journal_paper_doi               10.1039/c3cc48110g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C115 H97 Cu F66 N8 O35 Tb3'
_chemical_formula_weight         3945.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.959(2)
_cell_angle_beta                 107.219(2)
_cell_angle_gamma                114.941(4)
_cell_formula_units_Z            2
_cell_length_a                   19.973(5)
_cell_length_b                   19.983(4)
_cell_length_c                   21.679(4)
_cell_measurement_reflns_used    24458
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.2
_cell_volume                     7393(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            58346
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             3881
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
; 
 ? 
;
_refine_diff_density_max         1.158
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2056
_refine_ls_number_reflns         25961
_refine_ls_number_restraints     3126
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+14.5725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                22539
_reflns_number_total             25961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48110g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7125608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.496714(16) -0.336743(16) 0.795082(15) 0.01650(8) Uani 1 1 d . . .
Tb2 Tb 0.208020(16) -0.104639(16) 0.764949(15) 0.01762(8) Uani 1 1 d . . .
Tb3 Tb -0.269365(16) 0.394438(16) 0.791771(15) 0.01581(8) Uani 1 1 d . . .
Cu1 Cu -0.05063(4) 0.14399(4) 0.71103(4) 0.02195(18) Uani 1 1 d . . .
O1 O 0.5668(2) -0.2736(2) 0.7262(2) 0.0216(10) Uani 1 1 d . . .
O2 O 0.4090(2) -0.3779(2) 0.6849(2) 0.0208(10) Uani 1 1 d . . .
O3 O 0.5524(2) -0.3891(2) 0.8803(2) 0.0215(10) Uani 1 1 d . . .
O4 O 0.6183(2) -0.2405(2) 0.8598(2) 0.0228(10) Uani 1 1 d . . .
O5 O 0.4692(2) -0.3066(2) 0.8881(2) 0.0250(10) Uani 1 1 d . . .
O6 O 0.3828(2) -0.4384(2) 0.7967(2) 0.0212(10) Uani 1 1 d . . .
O7 O 0.4499(2) -0.2474(2) 0.7693(2) 0.0203(10) Uani 1 1 d . . .
O8 O 0.3081(2) -0.1385(2) 0.8259(2) 0.0204(10) Uani 1 1 d . . .
O9 O 0.0831(2) -0.4818(2) 0.7023(2) 0.0297(11) Uani 1 1 d . . .
O10 O 0.1027(2) -0.2236(2) 0.7294(2) 0.0243(10) Uani 1 1 d . . .
O11 O 0.2362(2) -0.1679(2) 0.6894(2) 0.0211(10) Uani 1 1 d . . .
O12 O 0.1939(2) -0.1384(2) 0.8667(2) 0.0233(10) Uani 1 1 d . . .
O13 O 0.2903(2) 0.0023(2) 0.8441(2) 0.0240(10) Uani 1 1 d . . .
O14 O 0.2880(2) -0.0147(2) 0.7169(2) 0.0195(10) Uani 1 1 d . . .
O15 O 0.1260(2) -0.1019(2) 0.6622(2) 0.0254(11) Uani 1 1 d . . .
O16 O 0.1327(2) -0.0506(2) 0.7890(2) 0.0232(10) Uani 1 1 d . . .
O17 O -0.0594(2) 0.0187(2) 0.6808(2) 0.0285(11) Uani 1 1 d . . .
O18 O 0.2579(3) 0.1914(3) 0.6101(2) 0.0333(12) Uani 1 1 d . . .
O19 O 0.0424(2) 0.1639(2) 0.7850(2) 0.0264(11) Uani 1 1 d . . .
O20 O 0.0092(2) 0.1957(2) 0.6561(2) 0.0223(10) Uani 1 1 d . . .
O21 O -0.1125(2) 0.1121(2) 0.7683(2) 0.0240(10) Uani 1 1 d . . .
O22 O -0.1414(2) 0.0991(2) 0.6329(2) 0.0215(10) Uani 1 1 d . . .
O23 O -0.0410(2) 0.2669(2) 0.7365(2) 0.0225(10) Uani 1 1 d . . .
O24 O -0.1995(2) 0.3235(2) 0.8240(2) 0.0195(10) Uani 1 1 d . . .
O25 O -0.4064(2) 0.1130(2) 0.5468(2) 0.0266(11) Uani 1 1 d . . .
O26 O -0.1540(2) 0.5059(2) 0.8325(2) 0.0199(10) Uani 1 1 d . . .
O27 O -0.2880(2) 0.4850(2) 0.7280(2) 0.0231(10) Uani 1 1 d . . .
O28 O -0.3654(2) 0.3248(2) 0.6923(2) 0.0216(10) Uani 1 1 d . . .
O29 O -0.2034(2) 0.4032(2) 0.7160(2) 0.0197(10) Uani 1 1 d . . .
O30 O -0.3465(2) 0.2825(2) 0.8209(2) 0.0170(9) Uani 1 1 d . . .
O31 O -0.2336(2) 0.4155(2) 0.9072(2) 0.0202(10) Uani 1 1 d . . .
O32 O -0.3654(2) 0.4175(2) 0.8202(2) 0.0215(10) Uani 1 1 d . . .
O33 O -0.4783(2) 0.5739(2) 0.7438(2) 0.0223(10) Uani 1 1 d . . .
O34 O -0.1198(2) 0.7716(2) 0.9151(2) 0.0255(11) Uani 1 1 d . . .
N1 N 0.4315(3) -0.1991(3) 0.7922(3) 0.0199(12) Uani 1 1 d . . .
N2 N 0.3641(3) -0.1488(3) 0.8170(3) 0.0199(12) Uani 1 1 d . . .
N3 N 0.0662(3) -0.0469(3) 0.7659(3) 0.0222(12) Uani 1 1 d . . .
N4 N -0.0245(3) -0.0156(3) 0.7149(3) 0.0228(12) Uani 1 1 d . . .
N5 N -0.0649(3) 0.2930(3) 0.7751(3) 0.0184(11) Uani 1 1 d . . .
N6 N -0.1391(3) 0.3193(3) 0.8160(3) 0.0188(12) Uani 1 1 d . . .
N7 N -0.4163(3) 0.4420(3) 0.7925(3) 0.0185(11) Uani 1 1 d . . .
N8 N -0.4685(3) 0.5150(3) 0.7552(3) 0.0202(12) Uani 1 1 d . . .
F1 F 0.3027(3) -0.4806(3) 0.5829(3) 0.102(2) Uani 1 1 d U . .
F2 F 0.3528(3) -0.4216(3) 0.5171(2) 0.0628(15) Uani 1 1 d . . .
F3 F 0.2955(3) -0.3822(4) 0.5619(3) 0.106(2) Uani 1 1 d U . .
F4 F 0.6094(3) -0.2230(4) 0.5850(3) 0.089(2) Uani 1 1 d . . .
F5 F 0.6845(3) -0.2331(3) 0.6731(3) 0.0718(18) Uani 1 1 d . . .
F6 F 0.6433(3) -0.1521(3) 0.6728(3) 0.086(2) Uani 1 1 d . . .
F7 F 0.7948(3) -0.1491(3) 0.9891(3) 0.075(2) Uani 1 1 d . . .
F8 F 0.7203(2) -0.1029(2) 0.9374(3) 0.0530(14) Uani 1 1 d . . .
F9 F 0.7770(3) -0.1417(2) 0.8896(2) 0.0554(14) Uani 1 1 d . . .
F10 F 0.5893(2) -0.4851(2) 0.9492(2) 0.0436(12) Uani 1 1 d . . .
F11 F 0.6852(2) -0.3971(2) 1.0224(2) 0.0539(14) Uani 1 1 d . . .
F12 F 0.5667(3) -0.4221(3) 1.0147(2) 0.0521(13) Uani 1 1 d . . .
F13 F 0.5248(2) -0.2812(2) 1.0218(2) 0.0460(12) Uani 1 1 d . A .
F14 F 0.4098(2) -0.3522(2) 1.0242(2) 0.0409(11) Uani 1 1 d . A .
F15 F 0.4308(3) -0.2494(2) 0.9857(2) 0.0421(11) Uani 1 1 d . A .
F16A F 0.3063(6) -0.5889(6) 0.8274(6) 0.0340(11) Uani 0.667(18) 1 d P A 1
F16B F 0.2888(11) -0.5892(12) 0.8320(13) 0.0340(11) Uani 0.333(18) 1 d P A 2
F17A F 0.2332(5) -0.5489(4) 0.8569(5) 0.0340(11) Uani 0.667(18) 1 d P A 1
F17B F 0.2177(9) -0.5359(9) 0.8361(10) 0.0340(11) Uani 0.333(18) 1 d P A 2
F18A F 0.2263(11) -0.5464(11) 0.7602(13) 0.0340(11) Uani 0.333(18) 1 d P A 1
F18B F 0.2420(6) -0.5505(5) 0.7522(6) 0.0340(11) Uani 0.667(18) 1 d P A 2
F19 F 0.3980(3) 0.0201(3) 0.6483(3) 0.0674(16) Uani 1 1 d . . .
F20 F 0.3977(2) 0.1129(2) 0.6990(2) 0.0503(13) Uani 1 1 d . . .
F21 F 0.3443(3) 0.0837(2) 0.5957(2) 0.0527(14) Uani 1 1 d . . .
F22 F 0.0560(3) -0.1708(3) 0.5242(3) 0.0725(18) Uani 1 1 d . . .
F23 F 0.0018(2) -0.1153(3) 0.5629(2) 0.0523(13) Uani 1 1 d . . .
F24 F 0.0727(3) -0.0611(3) 0.5053(2) 0.0624(15) Uani 1 1 d . . .
F25 F 0.1933(3) -0.2985(2) 0.5584(2) 0.0513(13) Uani 1 1 d . . .
F26 F 0.3040(2) -0.2162(2) 0.6226(2) 0.0410(11) Uani 1 1 d . . .
F27 F 0.2283(3) -0.1819(3) 0.5539(2) 0.0547(13) Uani 1 1 d . . .
F28 F -0.0139(2) -0.3738(2) 0.7077(2) 0.0529(13) Uani 1 1 d . . .
F29 F -0.0544(2) -0.2968(2) 0.6634(3) 0.0552(14) Uani 1 1 d . . .
F30 F -0.0387(2) -0.3723(2) 0.6048(2) 0.0521(13) Uani 1 1 d . . .
F31A F 0.1798(10) -0.2255(10) 0.9581(8) 0.0583(13) Uani 0.422(16) 1 d P B 1
F31B F 0.2127(7) -0.2074(7) 0.9736(6) 0.0583(13) Uani 0.578(16) 1 d P B 2
F32A F 0.2451(7) -0.1257(7) 1.0339(5) 0.0583(13) Uani 0.578(16) 1 d P B 1
F32B F 0.2219(9) -0.1113(9) 1.0345(7) 0.0583(13) Uani 0.422(16) 1 d P B 2
F33A F 0.1252(8) -0.1599(7) 0.9698(7) 0.0583(13) Uani 0.578(16) 1 d P B 1
F33B F 0.1170(11) -0.1859(10) 0.9563(9) 0.0583(13) Uani 0.422(16) 1 d PU B 2
F34 F 0.4247(3) 0.1217(3) 0.9176(3) 0.0780(19) Uani 1 1 d . . .
F35 F 0.3789(3) 0.1216(3) 0.9931(2) 0.0641(15) Uani 1 1 d . . .
F36 F 0.3276(3) 0.1439(3) 0.9011(3) 0.084(2) Uani 1 1 d . . .
F37 F 0.1623(2) 0.1423(2) 0.8636(2) 0.0402(11) Uani 1 1 d . . .
F38 F 0.2461(2) 0.2454(2) 0.8497(2) 0.0472(12) Uani 1 1 d . . .
F39 F 0.1683(3) 0.2460(3) 0.8998(2) 0.0585(15) Uani 1 1 d . . .
F40A F 0.1946(4) 0.3057(4) 0.6464(4) 0.0385(9) Uani 0.587(6) 1 d P C 1
F40B F 0.1801(7) 0.3383(6) 0.6472(5) 0.0385(9) Uani 0.413(6) 1 d PU C 2
F41A F 0.1005(5) 0.3387(4) 0.6259(4) 0.0385(9) Uani 0.587(6) 1 d P C 1
F41B F 0.0592(7) 0.3164(6) 0.5957(6) 0.0385(9) Uani 0.413(6) 1 d PU C 2
F42A F 0.0843(11) 0.2358(14) 0.5700(13) 0.0385(9) Uani 0.413(6) 1 d P C 1
F42B F 0.0969(8) 0.2437(10) 0.5711(9) 0.0385(9) Uani 0.587(6) 1 d P C 2
F43 F -0.2480(3) -0.0467(2) 0.5508(2) 0.0527(13) Uani 1 1 d . . .
F44 F -0.2543(2) 0.0510(2) 0.51735(19) 0.0384(10) Uani 1 1 d . . .
F45 F -0.3381(2) -0.0193(3) 0.5589(2) 0.0535(13) Uani 1 1 d . . .
F46A F -0.2995(5) 0.0163(5) 0.7815(4) 0.0442(11) Uani 0.599(10) 1 d P D 1
F46B F -0.2826(8) -0.0104(8) 0.7907(6) 0.0442(11) Uani 0.401(10) 1 d PU D 2
F47A F -0.2013(8) 0.0109(8) 0.8403(7) 0.0442(11) Uani 0.401(10) 1 d PU D 1
F47B F -0.1702(5) 0.0411(5) 0.8568(4) 0.0442(11) Uani 0.599(10) 1 d P D 2
F48A F -0.2065(5) 0.1209(7) 0.8356(5) 0.0442(11) Uani 0.599(10) 1 d P D 1
F48B F -0.2307(8) 0.1079(10) 0.8259(8) 0.0442(11) Uani 0.401(10) 1 d P D 2
F49 F -0.0960(2) 0.4146(3) 0.6638(2) 0.0646(16) Uani 1 1 d . . .
F50 F -0.1453(3) 0.4846(2) 0.6165(3) 0.0670(16) Uani 1 1 d U . .
F51 F -0.1780(2) 0.3770(2) 0.5680(2) 0.0454(12) Uani 1 1 d . . .
F52 F -0.4465(2) 0.2468(2) 0.52625(19) 0.0353(10) Uani 1 1 d . . .
F53 F -0.4927(2) 0.2138(2) 0.6049(2) 0.0464(12) Uani 1 1 d . . .
F54 F -0.4837(2) 0.3163(2) 0.5698(2) 0.0439(12) Uani 1 1 d . . .
F55 F -0.3816(3) 0.1343(2) 0.8294(3) 0.0552(14) Uani 1 1 d . . .
F56 F -0.3980(2) 0.1485(2) 0.9205(2) 0.0450(12) Uani 1 1 d . . .
F57 F -0.4725(2) 0.1626(2) 0.8345(2) 0.0470(13) Uani 1 1 d . . .
F58 F -0.2320(3) 0.3731(3) 1.0626(2) 0.0514(13) Uani 1 1 d . . .
F59 F -0.2064(3) 0.4772(3) 1.0283(2) 0.0593(14) Uani 1 1 d . . .
F60 F -0.1290(2) 0.4261(3) 1.0366(2) 0.0615(15) Uani 1 1 d . . .
F61 F 0.0062(2) 0.5930(2) 0.8463(2) 0.0382(11) Uani 1 1 d . . .
F62 F -0.0168(2) 0.6886(2) 0.8433(2) 0.0569(15) Uani 1 1 d . . .
F63 F -0.0331(2) 0.6231(2) 0.9195(2) 0.0467(12) Uani 1 1 d . . .
F64 F -0.2789(3) 0.5420(3) 0.6073(2) 0.0632(15) Uani 1 1 d . . .
F65 F -0.2347(2) 0.6503(2) 0.6626(2) 0.0508(13) Uani 1 1 d . . .
F66 F -0.3482(2) 0.5664(2) 0.6541(2) 0.0434(12) Uani 1 1 d . . .
C1 C 0.6133(4) -0.4171(4) 0.9803(3) 0.0285(14) Uani 1 1 d U . .
C2 C 0.6109(4) -0.3615(4) 0.9331(3) 0.0236(13) Uani 1 1 d U . .
C3 C 0.6692(4) -0.2887(4) 0.9515(3) 0.0255(14) Uani 1 1 d U . .
H3 H 0.7093 -0.2759 0.9914 0.031 Uiso 1 1 calc R . .
C4 C 0.6701(3) -0.2344(3) 0.9129(3) 0.0210(13) Uani 1 1 d U . .
C5 C 0.7399(4) -0.1572(4) 0.9328(3) 0.0250(14) Uani 1 1 d U . .
C6 C 0.2774(4) -0.5354(4) 0.8177(4) 0.0313(15) Uani 1 1 d U . .
C7 C 0.3489(3) -0.4578(3) 0.8379(3) 0.0227(12) Uani 1 1 d U A .
C8 C 0.3678(4) -0.4187(3) 0.8997(3) 0.0265(13) Uani 1 1 d U . .
H8 H 0.3400 -0.4411 0.9273 0.032 Uiso 1 1 calc R A .
C9 C 0.4281(4) -0.3463(4) 0.9197(3) 0.0248(13) Uani 1 1 d U A .
C10 C 0.4485(4) -0.3061(4) 0.9885(4) 0.0322(15) Uani 1 1 d U . .
C11 C 0.6228(4) -0.2205(5) 0.6480(4) 0.0390(18) Uani 1 1 d U . .
C12 C 0.5527(4) -0.2767(4) 0.6663(3) 0.0283(14) Uani 1 1 d U . .
C13 C 0.4838(4) -0.3216(4) 0.6158(3) 0.0321(15) Uani 1 1 d U . .
H13 H 0.4821 -0.3205 0.5725 0.039 Uiso 1 1 calc R . .
C14 C 0.4171(4) -0.3683(4) 0.6302(3) 0.0269(14) Uani 1 1 d U . .
C15 C 0.3417(4) -0.4150(5) 0.5724(4) 0.0399(17) Uani 1 1 d U . .
C16 C 0.5688(3) -0.1048(4) 0.8450(3) 0.0291(14) Uani 1 1 d U . .
H16A H 0.5674 -0.1302 0.8821 0.044 Uiso 1 1 calc R . .
H16B H 0.6019 -0.0522 0.8597 0.044 Uiso 1 1 calc R . .
H16C H 0.5890 -0.1241 0.8179 0.044 Uiso 1 1 calc R . .
C17 C 0.4866(4) -0.1173(3) 0.8059(3) 0.0242(13) Uani 1 1 d U . .
C18 C 0.4839(4) -0.0934(4) 0.7392(3) 0.0322(15) Uani 1 1 d U . .
H18A H 0.4992 -0.1224 0.7156 0.048 Uiso 1 1 calc R . .
H18B H 0.5193 -0.0413 0.7450 0.048 Uiso 1 1 calc R . .
H18C H 0.4317 -0.1015 0.7151 0.048 Uiso 1 1 calc R . .
C19 C 0.4463(4) -0.0881(3) 0.8431(3) 0.0245(13) Uani 1 1 d U . .
C20 C 0.4745(4) -0.0864(4) 0.9168(4) 0.0363(15) Uani 1 1 d U . .
H20A H 0.4410 -0.0766 0.9356 0.054 Uiso 1 1 calc R . .
H20B H 0.5272 -0.0477 0.9357 0.054 Uiso 1 1 calc R . .
H20C H 0.4730 -0.1338 0.9256 0.054 Uiso 1 1 calc R . .
C21 C 0.4485(4) -0.0133(4) 0.8268(4) 0.0336(14) Uani 1 1 d U . .
H21A H 0.4214 -0.0188 0.7810 0.050 Uiso 1 1 calc R . .
H21B H 0.5019 0.0236 0.8375 0.050 Uiso 1 1 calc R . .
H21C H 0.4235 0.0021 0.8518 0.050 Uiso 1 1 calc R . .
C22 C 0.3598(3) -0.2137(3) 0.7934(3) 0.0222(11) Uani 1 1 d U . .
C23 C 0.2899(3) -0.2852(3) 0.7713(3) 0.0213(11) Uani 1 1 d U . .
C24 C 0.2813(4) -0.3351(3) 0.7208(3) 0.0235(11) Uani 1 1 d U . .
H24 H 0.3213 -0.3242 0.7033 0.028 Uiso 1 1 calc R . .
C25 C 0.2124(3) -0.4017(3) 0.6965(3) 0.0251(12) Uani 1 1 d U . .
H25 H 0.2063 -0.4349 0.6624 0.030 Uiso 1 1 calc R . .
C26 C 0.1528(4) -0.4186(4) 0.7230(3) 0.0262(12) Uani 1 1 d U . .
C27 C 0.1632(4) -0.3696(3) 0.7759(3) 0.0254(12) Uani 1 1 d U . .
H27 H 0.1245 -0.3821 0.7951 0.030 Uiso 1 1 calc R . .
C28 C 0.2305(3) -0.3031(3) 0.7997(3) 0.0215(12) Uani 1 1 d U . .
H28 H 0.2368 -0.2702 0.8342 0.026 Uiso 1 1 calc R . .
C29 C 0.0688(4) -0.5345(4) 0.6481(4) 0.0316(15) Uani 1 1 d U . .
H29A H 0.0294 -0.5833 0.6498 0.038 Uiso 1 1 calc R . .
H29B H 0.1166 -0.5386 0.6525 0.038 Uiso 1 1 calc R . .
C30 C 0.0420(4) -0.5128(4) 0.5843(4) 0.0434(18) Uani 1 1 d U . .
H30A H 0.0293 -0.5515 0.5499 0.065 Uiso 1 1 calc R . .
H30B H 0.0829 -0.4670 0.5806 0.065 Uiso 1 1 calc R . .
H30C H -0.0036 -0.5059 0.5807 0.065 Uiso 1 1 calc R . .
C31 C 0.2288(4) -0.2317(4) 0.5950(3) 0.0281(13) Uani 1 1 d U . .
C32 C 0.1923(4) -0.2229(3) 0.6450(3) 0.0233(11) Uani 1 1 d U . .
C33 C 0.1143(4) -0.2742(4) 0.6347(3) 0.0269(12) Uani 1 1 d U . .
H33 H 0.0874 -0.3117 0.5982 0.032 Uiso 1 1 calc R . .
C34 C 0.0764(4) -0.2699(4) 0.6783(3) 0.0250(12) Uani 1 1 d U . .
C35 C -0.0087(4) -0.3296(4) 0.6622(4) 0.0343(15) Uani 1 1 d U . .
C36 C 0.3586(4) 0.1022(4) 0.9291(4) 0.0328(15) Uani 1 1 d U . .
C37 C 0.3043(4) 0.0199(4) 0.9037(3) 0.0277(13) Uani 1 1 d U . .
C38 C 0.2746(4) -0.0276(4) 0.9460(4) 0.0328(15) Uani 1 1 d U . .
H38 H 0.2894 -0.0082 0.9899 0.039 Uiso 1 1 calc R . .
C39 C 0.2233(4) -0.1034(4) 0.9236(4) 0.0289(14) Uani 1 1 d U B .
C40 C 0.1948(5) -0.1512(5) 0.9731(4) 0.0417(18) Uani 1 1 d U . .
C41 C 0.3554(4) 0.0554(4) 0.6509(4) 0.0307(14) Uani 1 1 d U . .
C42 C 0.2783(4) 0.0023(3) 0.6604(3) 0.0233(12) Uani 1 1 d U . .
C43 C 0.2096(4) -0.0236(3) 0.6080(3) 0.0258(12) Uani 1 1 d U . .
H43 H 0.2107 -0.0067 0.5684 0.031 Uiso 1 1 calc R . .
C44 C 0.1385(4) -0.0745(3) 0.6132(3) 0.0233(11) Uani 1 1 d U . .
C45 C 0.0664(4) -0.1056(4) 0.5511(4) 0.0302(14) Uani 1 1 d U . .
C46 C -0.0058(4) -0.1640(4) 0.8051(4) 0.0331(14) Uani 1 1 d U . .
H46A H -0.0132 -0.1911 0.7647 0.050 Uiso 1 1 calc R . .
H46B H -0.0503 -0.1900 0.8189 0.050 Uiso 1 1 calc R . .
H46C H 0.0407 -0.1600 0.8380 0.050 Uiso 1 1 calc R . .
C47 C 0.0025(4) -0.0863(4) 0.7949(4) 0.0259(13) Uani 1 1 d U . .
C48 C 0.0275(4) -0.0375(4) 0.8599(4) 0.0341(14) Uani 1 1 d U . .
H48A H 0.0774 -0.0326 0.8874 0.051 Uiso 1 1 calc R . .
H48B H -0.0107 -0.0602 0.8810 0.051 Uiso 1 1 calc R . .
H48C H 0.0316 0.0110 0.8523 0.051 Uiso 1 1 calc R . .
C49 C -0.1091(4) -0.1480(4) 0.6842(4) 0.0340(15) Uani 1 1 d U . .
H49A H -0.1421 -0.1359 0.6487 0.051 Uiso 1 1 calc R . .
H49B H -0.1407 -0.1929 0.6973 0.051 Uiso 1 1 calc R . .
H49C H -0.0712 -0.1555 0.6701 0.051 Uiso 1 1 calc R . .
C50 C -0.0674(4) -0.0843(4) 0.7415(4) 0.0272(13) Uani 1 1 d U . .
C51 C -0.1257(4) -0.0722(4) 0.7675(4) 0.0335(14) Uani 1 1 d U . .
H51A H -0.0992 -0.0254 0.7968 0.050 Uiso 1 1 calc R . .
H51B H -0.1474 -0.1121 0.7904 0.050 Uiso 1 1 calc R . .
H51C H -0.1671 -0.0714 0.7315 0.050 Uiso 1 1 calc R . .
C52 C 0.0510(4) -0.0025(3) 0.7253(3) 0.0229(11) Uani 1 1 d U . .
C53 C 0.1040(4) 0.0500(3) 0.6956(3) 0.0216(11) Uani 1 1 d U . .
C54 C 0.1854(4) 0.0884(3) 0.7302(3) 0.0234(11) Uani 1 1 d U . .
H54 H 0.2059 0.0815 0.7727 0.028 Uiso 1 1 calc R . .
C55 C 0.2336(4) 0.1360(3) 0.6999(3) 0.0237(11) Uani 1 1 d U . .
H55 H 0.2870 0.1625 0.7228 0.028 Uiso 1 1 calc R . .
C56 C 0.2046(4) 0.1451(4) 0.6365(3) 0.0255(12) Uani 1 1 d U . .
C57 C 0.1246(4) 0.1075(3) 0.6017(4) 0.0270(12) Uani 1 1 d U . .
H57 H 0.1048 0.1133 0.5587 0.032 Uiso 1 1 calc R . .
C58 C 0.0752(4) 0.0613(3) 0.6327(3) 0.0244(12) Uani 1 1 d U . .
H58 H 0.0215 0.0374 0.6105 0.029 Uiso 1 1 calc R . .
C59 C 0.2319(4) 0.1911(4) 0.5400(4) 0.0361(15) Uani 1 1 d U . .
H59A H 0.1931 0.2099 0.5282 0.043 Uiso 1 1 calc R . .
H59B H 0.2087 0.1406 0.5164 0.043 Uiso 1 1 calc R . .
C60 C 0.3027(4) 0.2403(5) 0.5238(4) 0.053(2) Uani 1 1 d U . .
H60A H 0.2896 0.2366 0.4771 0.079 Uiso 1 1 calc R . .
H60B H 0.3432 0.2249 0.5409 0.079 Uiso 1 1 calc R . .
H60C H 0.3210 0.2912 0.5429 0.079 Uiso 1 1 calc R . .
C61 C 0.1730(4) 0.2092(4) 0.8505(4) 0.0290(13) Uani 1 1 d U . .
C62 C 0.1112(4) 0.2043(4) 0.7855(3) 0.0248(12) Uani 1 1 d U . .
C63 C 0.1355(4) 0.2428(4) 0.7379(3) 0.0273(13) Uani 1 1 d U . .
H63 H 0.1885 0.2737 0.7467 0.033 Uiso 1 1 calc R . .
C64 C 0.0819(4) 0.2361(3) 0.6764(3) 0.0254(12) Uani 1 1 d U C .
C65 C 0.1121(4) 0.2811(4) 0.6267(4) 0.0322(14) Uani 1 1 d U . .
C66 C -0.2634(4) 0.0090(4) 0.5642(4) 0.0287(14) Uani 1 1 d U . .
C67 C -0.2083(4) 0.0538(3) 0.6323(3) 0.0226(12) Uani 1 1 d U . .
C68 C -0.2348(4) 0.0381(3) 0.6855(3) 0.0237(12) Uani 1 1 d U . .
H68 H -0.2869 0.0051 0.6782 0.028 Uiso 1 1 calc R . .
C69 C -0.1860(4) 0.0700(3) 0.7477(3) 0.0238(12) Uani 1 1 d U D .
C70 C -0.2202(4) 0.0540(4) 0.8039(4) 0.0290(14) Uani 1 1 d U . .
C71 C 0.0550(3) 0.3268(3) 0.8704(3) 0.0240(12) Uani 1 1 d U . .
H71A H 0.0306 0.2765 0.8786 0.036 Uiso 1 1 calc R . .
H71B H 0.0879 0.3599 0.9112 0.036 Uiso 1 1 calc R . .
H71C H 0.0861 0.3291 0.8434 0.036 Uiso 1 1 calc R . .
C72 C -0.0078(3) 0.3501(3) 0.8355(3) 0.0197(12) Uani 1 1 d U . .
C73 C 0.0275(4) 0.4244(3) 0.8112(3) 0.0244(13) Uani 1 1 d U . .
H73A H 0.0517 0.4189 0.7805 0.037 Uiso 1 1 calc R . .
H73B H 0.0661 0.4624 0.8476 0.037 Uiso 1 1 calc R . .
H73C H -0.0131 0.4384 0.7903 0.037 Uiso 1 1 calc R . .
C74 C -0.0781(4) 0.2860(4) 0.9165(3) 0.0263(13) Uani 1 1 d U . .
H74A H -0.1223 0.2793 0.9293 0.039 Uiso 1 1 calc R . .
H74B H -0.0325 0.3010 0.9548 0.039 Uiso 1 1 calc R . .
H74C H -0.0884 0.2398 0.8927 0.039 Uiso 1 1 calc R . .
C75 C -0.0639(3) 0.3464(3) 0.8730(3) 0.0185(12) Uani 1 1 d U . .
C76 C -0.0462(4) 0.4200(3) 0.9100(3) 0.0248(13) Uani 1 1 d U . .
H76A H -0.0450 0.4555 0.8805 0.037 Uiso 1 1 calc R . .
H76B H 0.0037 0.4388 0.9442 0.037 Uiso 1 1 calc R . .
H76C H -0.0862 0.4126 0.9289 0.037 Uiso 1 1 calc R . .
C77 C -0.1399(3) 0.2816(3) 0.7643(3) 0.0172(10) Uani 1 1 d U . .
C78 C -0.2076(3) 0.2362(3) 0.7075(3) 0.0187(10) Uani 1 1 d U . .
C79 C -0.1993(4) 0.2286(3) 0.6464(3) 0.0208(11) Uani 1 1 d U . .
H79 H -0.1498 0.2511 0.6425 0.025 Uiso 1 1 calc R . .
C80 C -0.2643(3) 0.1875(3) 0.5915(3) 0.0224(11) Uani 1 1 d U . .
H80 H -0.2589 0.1830 0.5507 0.027 Uiso 1 1 calc R . .
C81 C -0.3380(3) 0.1531(3) 0.5988(3) 0.0211(11) Uani 1 1 d U . .
C82 C -0.3467(4) 0.1582(3) 0.6595(3) 0.0220(11) Uani 1 1 d U . .
H82 H -0.3958 0.1337 0.6640 0.026 Uiso 1 1 calc R . .
C83 C -0.2819(3) 0.1999(3) 0.7130(3) 0.0176(11) Uani 1 1 d U . .
H83 H -0.2877 0.2040 0.7537 0.021 Uiso 1 1 calc R . .
C84 C -0.4027(4) 0.1153(4) 0.4819(3) 0.0264(13) Uani 1 1 d U . .
H84A H -0.3732 0.0896 0.4747 0.032 Uiso 1 1 calc R . .
H84B H -0.3771 0.1666 0.4753 0.032 Uiso 1 1 calc R . .
C85 C -0.4858(4) 0.0769(4) 0.4352(3) 0.0364(17) Uani 1 1 d U . .
H85A H -0.4858 0.0785 0.3910 0.055 Uiso 1 1 calc R . .
H85B H -0.5147 0.1021 0.4435 0.055 Uiso 1 1 calc R . .
H85C H -0.5100 0.0258 0.4414 0.055 Uiso 1 1 calc R . .
C86 C -0.1606(4) 0.4157(4) 0.6253(3) 0.0271(13) Uani 1 1 d U . .
C87 C -0.2261(4) 0.3853(3) 0.6554(3) 0.0215(11) Uani 1 1 d U . .
C88 C -0.3025(4) 0.3439(3) 0.6121(3) 0.0233(12) Uani 1 1 d U . .
H88 H -0.3111 0.3348 0.5675 0.028 Uiso 1 1 calc R . .
C89 C -0.3654(4) 0.3164(3) 0.6348(3) 0.0228(12) Uani 1 1 d U . .
C90 C -0.4478(4) 0.2728(4) 0.5833(3) 0.0264(13) Uani 1 1 d U . .
C91 C -0.3993(4) 0.1753(4) 0.8650(3) 0.0252(14) Uani 1 1 d U . .
C92 C -0.3437(3) 0.2578(3) 0.8731(3) 0.0189(12) Uani 1 1 d U . .
C93 C -0.2975(3) 0.2962(3) 0.9370(3) 0.0248(14) Uani 1 1 d U . .
H93 H -0.2994 0.2704 0.9723 0.030 Uiso 1 1 calc R . .
C94 C -0.2488(4) 0.3727(3) 0.9478(3) 0.0225(13) Uani 1 1 d U . .
C95 C -0.2042(4) 0.4123(4) 1.0193(4) 0.0343(17) Uani 1 1 d U . .
C96 C -0.0418(4) 0.6189(4) 0.8553(3) 0.0263(14) Uani 1 1 d U . .
C97 C -0.1272(4) 0.5679(3) 0.8137(3) 0.0223(12) Uani 1 1 d U . .
C98 C -0.1641(3) 0.5920(3) 0.7605(3) 0.0227(12) Uani 1 1 d U . .
H98 H -0.1364 0.6389 0.7509 0.027 Uiso 1 1 calc R . .
C99 C -0.2411(4) 0.5481(3) 0.7211(3) 0.0201(11) Uani 1 1 d U . .
C100 C -0.2757(4) 0.5770(4) 0.6606(3) 0.0266(13) Uani 1 1 d U . .
C101 C -0.5169(4) 0.3152(3) 0.7319(4) 0.0290(13) Uani 1 1 d U . .
H10A H -0.4903 0.3237 0.7003 0.043 Uiso 1 1 calc R . .
H10B H -0.5721 0.2854 0.7102 0.043 Uiso 1 1 calc R . .
H10C H -0.4974 0.2895 0.7640 0.043 Uiso 1 1 calc R . .
C102 C -0.5026(3) 0.3894(3) 0.7652(3) 0.0223(12) Uani 1 1 d U . .
C103 C -0.5332(4) 0.3798(4) 0.8223(3) 0.0301(14) Uani 1 1 d U . .
H10D H -0.5054 0.3602 0.8548 0.045 Uiso 1 1 calc R . .
H10E H -0.5881 0.3458 0.8071 0.045 Uiso 1 1 calc R . .
H10F H -0.5256 0.4274 0.8410 0.045 Uiso 1 1 calc R . .
C104 C -0.5156(4) 0.4327(4) 0.6520(3) 0.0319(14) Uani 1 1 d U . .
H10G H -0.5206 0.4723 0.6297 0.048 Uiso 1 1 calc R . .
H10H H -0.5537 0.3853 0.6255 0.048 Uiso 1 1 calc R . .
H10I H -0.4639 0.4370 0.6597 0.048 Uiso 1 1 calc R . .
C105 C -0.5289(4) 0.4383(3) 0.7175(3) 0.0242(13) Uani 1 1 d U . .
C106 C -0.6108(4) 0.4290(4) 0.7081(4) 0.0326(15) Uani 1 1 d U . .
H10J H -0.6140 0.4424 0.7495 0.049 Uiso 1 1 calc R . .
H10K H -0.6480 0.3779 0.6904 0.049 Uiso 1 1 calc R . .
H10L H -0.6223 0.4609 0.6784 0.049 Uiso 1 1 calc R . .
C107 C -0.4007(3) 0.5145(3) 0.7922(3) 0.0199(11) Uani 1 1 d U . .
C108 C -0.3261(3) 0.5790(3) 0.8237(3) 0.0217(11) Uani 1 1 d U . .
C109 C -0.2715(3) 0.5762(3) 0.8810(3) 0.0217(12) Uani 1 1 d U . .
H109 H -0.2825 0.5318 0.8980 0.026 Uiso 1 1 calc R . .
C110 C -0.2015(3) 0.6391(3) 0.9122(3) 0.0215(12) Uani 1 1 d U . .
H110 H -0.1653 0.6369 0.9496 0.026 Uiso 1 1 calc R . .
C111 C -0.1856(3) 0.7061(3) 0.8869(3) 0.0222(12) Uani 1 1 d U . .
C112 C -0.2377(3) 0.7082(3) 0.8289(3) 0.0197(11) Uani 1 1 d U . .
H112 H -0.2257 0.7519 0.8107 0.024 Uiso 1 1 calc R . .
C113 C -0.3072(3) 0.6453(3) 0.7983(3) 0.0203(12) Uani 1 1 d U . .
H113 H -0.3422 0.6474 0.7599 0.024 Uiso 1 1 calc R . .
C114 C -0.0717(4) 0.7764(4) 0.9811(3) 0.0330(15) Uani 1 1 d U . .
H11A H -0.0421 0.7484 0.9811 0.040 Uiso 1 1 calc R . .
H11B H -0.1044 0.7553 1.0079 0.040 Uiso 1 1 calc R . .
C115 C -0.0166(4) 0.8578(4) 1.0085(4) 0.0399(18) Uani 1 1 d U . .
H11C H 0.0189 0.8769 0.9843 0.060 Uiso 1 1 calc R . .
H11D H 0.0126 0.8625 1.0537 0.060 Uiso 1 1 calc R . .
H11E H -0.0463 0.8857 1.0048 0.060 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O6 Tb1 O7 100.48(14) . .
O6 Tb1 O4 144.96(15) . .
O7 Tb1 O4 89.19(14) . .
O6 Tb1 O3 80.55(14) . .
O7 Tb1 O3 145.36(15) . .
O4 Tb1 O3 72.97(14) . .
O6 Tb1 O1 143.88(15) . .
O7 Tb1 O1 78.61(15) . .
O4 Tb1 O1 70.92(15) . .
O3 Tb1 O1 120.53(14) . .
O6 Tb1 O5 72.83(14) . .
O7 Tb1 O5 74.06(15) . .
O4 Tb1 O5 77.78(15) . .
O3 Tb1 O5 73.26(15) . .
O1 Tb1 O5 138.33(14) . .
O6 Tb1 O33 86.10(15) . 1_645
O7 Tb1 O33 140.59(15) . 1_645
O4 Tb1 O33 107.54(15) . 1_645
O3 Tb1 O33 73.97(15) . 1_645
O1 Tb1 O33 74.01(15) . 1_645
O5 Tb1 O33 143.37(15) . 1_645
O6 Tb1 O2 73.19(14) . .
O7 Tb1 O2 73.27(14) . .
O4 Tb1 O2 141.43(14) . .
O3 Tb1 O2 137.63(14) . .
O1 Tb1 O2 72.05(14) . .
O5 Tb1 O2 126.73(14) . .
O33 Tb1 O2 71.65(14) 1_645 .
O10 Tb2 O13 151.35(15) . .
O10 Tb2 O14 136.12(15) . .
O13 Tb2 O14 72.17(15) . .
O10 Tb2 O16 93.54(15) . .
O13 Tb2 O16 70.90(15) . .
O14 Tb2 O16 103.68(14) . .
O10 Tb2 O15 73.19(15) . .
O13 Tb2 O15 122.56(15) . .
O14 Tb2 O15 72.94(14) . .
O16 Tb2 O15 74.93(16) . .
O10 Tb2 O12 79.56(15) . .
O13 Tb2 O12 73.15(15) . .
O14 Tb2 O12 143.83(15) . .
O16 Tb2 O12 74.00(14) . .
O15 Tb2 O12 136.80(15) . .
O10 Tb2 O11 73.73(14) . .
O13 Tb2 O11 130.47(14) . .
O14 Tb2 O11 71.92(14) . .
O16 Tb2 O11 151.12(15) . .
O15 Tb2 O11 76.57(15) . .
O12 Tb2 O11 126.70(14) . .
O10 Tb2 O8 99.11(14) . .
O13 Tb2 O8 78.84(14) . .
O14 Tb2 O8 95.24(14) . .
O16 Tb2 O8 136.82(15) . .
O15 Tb2 O8 148.24(15) . .
O12 Tb2 O8 68.10(14) . .
O11 Tb2 O8 71.72(14) . .
O26 Tb3 O28 140.27(15) . .
O26 Tb3 O30 143.02(14) . .
O28 Tb3 O30 76.24(15) . .
O26 Tb3 O29 75.25(14) . .
O28 Tb3 O29 73.52(14) . .
O30 Tb3 O29 124.87(14) . .
O26 Tb3 O24 91.07(14) . .
O28 Tb3 O24 103.44(15) . .
O30 Tb3 O24 69.28(13) . .
O29 Tb3 O24 74.44(14) . .
O26 Tb3 O31 71.86(14) . .
O28 Tb3 O31 147.02(14) . .
O30 Tb3 O31 73.42(14) . .
O29 Tb3 O31 135.89(14) . .
O24 Tb3 O31 77.59(15) . .
O26 Tb3 O27 73.20(14) . .
O28 Tb3 O27 75.12(15) . .
O30 Tb3 O27 138.11(14) . .
O29 Tb3 O27 74.18(15) . .
O24 Tb3 O27 147.57(14) . .
O31 Tb3 O27 121.44(15) . .
O26 Tb3 O32 105.01(14) . .
O28 Tb3 O32 88.87(15) . .
O30 Tb3 O32 74.89(14) . .
O29 Tb3 O32 147.19(14) . .
O24 Tb3 O32 137.66(14) . .
O31 Tb3 O32 71.07(14) . .
O27 Tb3 O32 74.62(14) . .
O22 Cu1 O21 93.03(18) . .
O22 Cu1 O20 87.89(18) . .
O21 Cu1 O20 167.61(18) . .
O22 Cu1 O19 164.33(19) . .
O21 Cu1 O19 89.12(19) . .
O20 Cu1 O19 93.34(18) . .
O22 Cu1 O23 103.14(16) . .
O21 Cu1 O23 86.37(16) . .
O20 Cu1 O23 81.39(16) . .
O19 Cu1 O23 92.48(17) . .
O22 Cu1 O17 75.94(16) . .
O21 Cu1 O17 95.71(17) . .
O20 Cu1 O17 96.50(17) . .
O19 Cu1 O17 88.40(17) . .
O23 Cu1 O17 177.76(15) . .
C12 O1 Tb1 135.6(4) . .
C14 O2 Tb1 134.2(4) . .
C2 O3 Tb1 133.8(4) . .
C4 O4 Tb1 135.1(4) . .
C9 O5 Tb1 132.2(4) . .
C7 O6 Tb1 134.7(4) . .
N1 O7 Tb1 145.3(4) . .
N2 O8 Tb2 137.8(4) . .
C26 O9 C29 118.2(5) . .
C34 O10 Tb2 131.8(4) . .
C32 O11 Tb2 131.1(4) . .
C39 O12 Tb2 133.6(4) . .
C37 O13 Tb2 136.2(4) . .
C42 O14 Tb2 134.2(4) . .
C44 O15 Tb2 133.8(4) . .
N3 O16 Tb2 143.2(4) . .
N4 O17 Cu1 128.8(4) . .
C56 O18 C59 118.0(5) . .
C62 O19 Cu1 123.4(4) . .
C64 O20 Cu1 124.2(4) . .
C69 O21 Cu1 123.3(4) . .
C67 O22 Cu1 124.0(4) . .
N5 O23 Cu1 132.5(4) . .
N6 O24 Tb3 137.6(3) . .
C81 O25 C84 118.2(5) . .
C97 O26 Tb3 134.7(4) . .
C99 O27 Tb3 132.4(4) . .
C89 O28 Tb3 134.1(4) . .
C87 O29 Tb3 133.3(4) . .
C92 O30 Tb3 134.0(4) . .
C94 O31 Tb3 132.7(4) . .
N7 O32 Tb3 136.0(4) . .
N8 O33 Tb1 139.4(4) . 1_465
C111 O34 C114 117.6(5) . .
O7 N1 C22 125.2(5) . .
O7 N1 C17 120.1(5) . .
C22 N1 C17 113.5(5) . .
O8 N2 C22 126.7(5) . .
O8 N2 C19 120.0(5) . .
C22 N2 C19 112.7(5) . .
O16 N3 C52 126.7(5) . .
O16 N3 C47 119.2(5) . .
C52 N3 C47 113.2(5) . .
O17 N4 C52 126.1(5) . .
O17 N4 C50 122.0(5) . .
C52 N4 C50 111.4(5) . .
O23 N5 C77 126.1(5) . .
O23 N5 C72 121.2(5) . .
C77 N5 C72 112.1(5) . .
O24 N6 C77 125.8(5) . .
O24 N6 C75 119.6(5) . .
C77 N6 C75 113.7(5) . .
O32 N7 C107 125.5(5) . .
O32 N7 C102 120.8(5) . .
C107 N7 C102 113.2(5) . .
O33 N8 C107 125.6(5) . .
O33 N8 C105 121.6(5) . .
C107 N8 C105 111.9(5) . .
F10 C1 F12 107.8(5) . .
F10 C1 F11 106.4(6) . .
F12 C1 F11 108.1(6) . .
F10 C1 C2 112.1(6) . .
F12 C1 C2 109.7(6) . .
F11 C1 C2 112.6(5) . .
O3 C2 C3 127.4(6) . .
O3 C2 C1 114.1(6) . .
C3 C2 C1 118.6(6) . .
C4 C3 C2 122.4(6) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
O4 C4 C3 127.3(6) . .
O4 C4 C5 112.8(5) . .
C3 C4 C5 119.9(6) . .
F8 C5 F9 105.0(6) . .
F8 C5 F7 107.4(6) . .
F9 C5 F7 104.7(6) . .
F8 C5 C4 113.2(5) . .
F9 C5 C4 112.0(6) . .
F7 C5 C4 113.9(5) . .
F16B C6 F18A 115.0(16) . .
F16B C6 F18B 105.3(15) . .
F18A C6 F18B 18.7(8) . .
F16B C6 F17A 89.4(9) . .
F18A C6 F17A 102.1(12) . .
F18B C6 F17A 119.1(9) . .
F16B C6 F17B 110.8(10) . .
F18A C6 F17B 80.6(15) . .
F18B C6 F17B 99.1(13) . .
F17A C6 F17B 25.4(7) . .
F16B C6 F16A 14.9(9) . .
F18A C6 F16A 114.8(12) . .
F18B C6 F16A 101.1(8) . .
F17A C6 F16A 103.7(7) . .
F17B C6 F16A 125.7(10) . .
F16B C6 C7 117.6(11) . .
F18A C6 C7 115.1(10) . .
F18B C6 C7 110.4(6) . .
F17A C6 C7 113.6(6) . .
F17B C6 C7 111.9(8) . .
F16A C6 C7 107.1(6) . .
O6 C7 C8 128.4(6) . .
O6 C7 C6 115.0(6) . .
C8 C7 C6 116.5(6) . .
C9 C8 C7 120.2(6) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
O5 C9 C8 128.4(7) . .
O5 C9 C10 113.0(6) . .
C8 C9 C10 118.5(6) . .
F15 C10 F13 109.3(6) . .
F15 C10 F14 107.5(6) . .
F13 C10 F14 106.2(6) . .
F15 C10 C9 111.4(6) . .
F13 C10 C9 110.2(6) . .
F14 C10 C9 112.0(6) . .
F6 C11 F4 107.3(7) . .
F6 C11 F5 106.5(7) . .
F4 C11 F5 107.7(7) . .
F6 C11 C12 110.9(7) . .
F4 C11 C12 114.1(6) . .
F5 C11 C12 109.9(6) . .
O1 C12 C13 128.9(6) . .
O1 C12 C11 113.1(6) . .
C13 C12 C11 118.0(6) . .
C12 C13 C14 119.8(7) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
O2 C14 C13 128.9(6) . .
O2 C14 C15 113.4(6) . .
C13 C14 C15 117.7(6) . .
F1 C15 F2 107.9(7) . .
F1 C15 F3 106.8(8) . .
F2 C15 F3 104.6(7) . .
F1 C15 C14 112.8(6) . .
F2 C15 C14 114.4(6) . .
F3 C15 C14 109.8(7) . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 C16 109.9(5) . .
N1 C17 C18 105.8(5) . .
C16 C17 C18 110.3(6) . .
N1 C17 C19 99.3(5) . .
C16 C17 C19 115.5(6) . .
C18 C17 C19 114.9(6) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 C20 106.7(5) . .
N2 C19 C21 110.1(5) . .
C20 C19 C21 111.3(6) . .
N2 C19 C17 100.7(5) . .
C20 C19 C17 114.0(6) . .
C21 C19 C17 113.4(6) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N1 C22 N2 106.9(5) . .
N1 C22 C23 126.9(6) . .
N2 C22 C23 126.2(6) . .
C24 C23 C28 120.2(6) . .
C24 C23 C22 119.3(6) . .
C28 C23 C22 120.5(6) . .
C23 C24 C25 119.7(6) . .
C23 C24 H24 120.2 . .
C25 C24 H24 120.2 . .
C26 C25 C24 120.4(6) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
O9 C26 C25 124.8(6) . .
O9 C26 C27 115.4(6) . .
C25 C26 C27 119.7(6) . .
C28 C27 C26 120.5(6) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C23 119.5(6) . .
C27 C28 H28 120.3 . .
C23 C28 H28 120.3 . .
O9 C29 C30 112.7(6) . .
O9 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
O9 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
F25 C31 F26 107.1(6) . .
F25 C31 F27 107.0(6) . .
F26 C31 F27 105.4(5) . .
F25 C31 C32 115.2(5) . .
F26 C31 C32 112.3(6) . .
F27 C31 C32 109.4(6) . .
O11 C32 C33 128.3(6) . .
O11 C32 C31 114.1(6) . .
C33 C32 C31 117.5(6) . .
C34 C33 C32 121.0(6) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
O10 C34 C33 128.6(6) . .
O10 C34 C35 115.2(6) . .
C33 C34 C35 116.2(6) . .
F30 C35 F28 108.0(6) . .
F30 C35 F29 107.4(6) . .
F28 C35 F29 106.7(6) . .
F30 C35 C34 114.6(6) . .
F28 C35 C34 110.0(6) . .
F29 C35 C34 109.7(6) . .
F36 C36 F34 107.3(7) . .
F36 C36 F35 106.9(7) . .
F34 C36 F35 105.3(6) . .
F36 C36 C37 111.5(6) . .
F34 C36 C37 111.0(6) . .
F35 C36 C37 114.4(6) . .
O13 C37 C38 126.9(7) . .
O13 C37 C36 113.0(6) . .
C38 C37 C36 120.1(6) . .
C39 C38 C37 121.3(7) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
O12 C39 C38 128.7(6) . .
O12 C39 C40 113.4(6) . .
C38 C39 C40 117.8(7) . .
F33A C40 F31B 122.6(12) . .
F33A C40 F32A 111.7(9) . .
F31B C40 F32A 87.3(11) . .
F33A C40 F33B 23.0(9) . .
F31B C40 F33B 102.3(12) . .
F32A C40 F33B 125.7(11) . .
F33A C40 F32B 87.3(9) . .
F31B C40 F32B 111.9(12) . .
F32A C40 F32B 27.6(6) . .
F33B C40 F32B 106.2(11) . .
F33A C40 F31A 100.7(12) . .
F31B C40 F31A 24.6(6) . .
F32A C40 F31A 106.9(12) . .
F33B C40 F31A 78.9(13) . .
F32B C40 F31A 126.3(12) . .
F33A C40 C39 110.9(8) . .
F31B C40 C39 109.3(8) . .
F32A C40 C39 113.2(8) . .
F33B C40 C39 113.3(9) . .
F32B C40 C39 113.3(9) . .
F31A C40 C39 112.8(9) . .
F20 C41 F19 108.2(6) . .
F20 C41 F21 106.5(6) . .
F19 C41 F21 106.6(6) . .
F20 C41 C42 111.6(6) . .
F19 C41 C42 110.9(6) . .
F21 C41 C42 112.8(6) . .
O14 C42 C43 128.1(6) . .
O14 C42 C41 112.8(6) . .
C43 C42 C41 119.1(6) . .
C42 C43 C44 121.4(6) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
O15 C44 C43 128.0(6) . .
O15 C44 C45 114.1(6) . .
C43 C44 C45 117.8(6) . .
F23 C45 F22 108.5(6) . .
F23 C45 F24 106.1(6) . .
F22 C45 F24 106.7(7) . .
F23 C45 C44 112.3(6) . .
F22 C45 C44 109.7(6) . .
F24 C45 C44 113.3(6) . .
C47 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C47 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N3 C47 C46 111.0(5) . .
N3 C47 C48 105.6(5) . .
C46 C47 C48 110.9(6) . .
N3 C47 C50 99.4(5) . .
C46 C47 C50 115.1(6) . .
C48 C47 C50 113.9(6) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 H49A 109.5 . .
C50 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C50 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
N4 C50 C49 105.5(6) . .
N4 C50 C51 109.0(5) . .
C49 C50 C51 111.4(6) . .
N4 C50 C47 100.0(5) . .
C49 C50 C47 115.1(6) . .
C51 C50 C47 114.6(6) . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N3 C52 N4 107.5(5) . .
N3 C52 C53 126.9(6) . .
N4 C52 C53 125.6(6) . .
C58 C53 C54 119.3(6) . .
C58 C53 C52 120.0(6) . .
C54 C53 C52 120.6(6) . .
C55 C54 C53 118.9(6) . .
C55 C54 H54 120.5 . .
C53 C54 H54 120.5 . .
C56 C55 C54 121.2(6) . .
C56 C55 H55 119.4 . .
C54 C55 H55 119.4 . .
O18 C56 C55 116.6(6) . .
O18 C56 C57 122.9(6) . .
C55 C56 C57 120.5(6) . .
C58 C57 C56 118.6(7) . .
C58 C57 H57 120.7 . .
C56 C57 H57 120.7 . .
C53 C58 C57 121.4(6) . .
C53 C58 H58 119.3 . .
C57 C58 H58 119.3 . .
O18 C59 C60 106.7(6) . .
O18 C59 H59A 110.4 . .
C60 C59 H59A 110.4 . .
O18 C59 H59B 110.4 . .
C60 C59 H59B 110.4 . .
H59A C59 H59B 108.6 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
F37 C61 F39 108.3(6) . .
F37 C61 F38 107.4(5) . .
F39 C61 F38 107.0(6) . .
F37 C61 C62 111.1(5) . .
F39 C61 C62 110.2(5) . .
F38 C61 C62 112.6(6) . .
O19 C62 C63 129.1(6) . .
O19 C62 C61 111.6(6) . .
C63 C62 C61 119.3(6) . .
C62 C63 C64 121.4(6) . .
C62 C63 H63 119.3 . .
C64 C63 H63 119.3 . .
O20 C64 C63 127.5(6) . .
O20 C64 C65 113.7(6) . .
C63 C64 C65 118.8(6) . .
F41A C65 F40B 73.0(7) . .
F41A C65 F42B 117.6(12) . .
F40B C65 F42B 113.9(9) . .
F41A C65 F42A 117.4(15) . .
F40B C65 F42A 123.7(11) . .
F42B C65 F42A 9.9(12) . .
F41A C65 F40A 107.6(6) . .
F40B C65 F40A 34.7(5) . .
F42B C65 F40A 94.9(9) . .
F42A C65 F40A 103.9(12) . .
F41A C65 F41B 32.7(5) . .
F40B C65 F41B 102.0(8) . .
F42B C65 F41B 92.1(12) . .
F42A C65 F41B 88.7(14) . .
F40A C65 F41B 133.8(7) . .
F41A C65 C64 110.1(7) . .
F40B C65 C64 118.4(8) . .
F42B C65 C64 116.5(9) . .
F42A C65 C64 109.1(10) . .
F40A C65 C64 108.3(6) . .
F41B C65 C64 109.0(6) . .
F45 C66 F43 108.2(6) . .
F45 C66 F44 106.8(6) . .
F43 C66 F44 106.9(6) . .
F45 C66 C67 112.9(6) . .
F43 C66 C67 110.0(6) . .
F44 C66 C67 111.8(5) . .
O22 C67 C68 127.7(6) . .
O22 C67 C66 113.4(6) . .
C68 C67 C66 118.8(6) . .
C69 C68 C67 121.4(6) . .
C69 C68 H68 119.3 . .
C67 C68 H68 119.3 . .
O21 C69 C68 129.0(6) . .
O21 C69 C70 112.2(6) . .
C68 C69 C70 118.7(6) . .
F47A C70 F48B 122.8(13) . .
F47A C70 F46B 72.6(12) . .
F48B C70 F46B 112.1(9) . .
F47A C70 F46A 102.0(10) . .
F48B C70 F46A 85.1(8) . .
F46B C70 F46A 32.4(6) . .
F47A C70 F48A 116.1(10) . .
F48B C70 F48A 17.9(8) . .
F46B C70 F48A 128.2(9) . .
F46A C70 F48A 102.9(7) . .
F47A C70 F47B 27.9(6) . .
F48B C70 F47B 106.4(11) . .
F46B C70 F47B 99.6(10) . .
F46A C70 F47B 126.0(8) . .
F48A C70 F47B 94.1(8) . .
F47A C70 C69 114.8(8) . .
F48B C70 C69 114.2(9) . .
F46B C70 C69 113.0(8) . .
F46A C70 C69 112.1(6) . .
F48A C70 C69 108.2(6) . .
F47B C70 C69 110.2(6) . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N5 C72 C71 109.4(5) . .
N5 C72 C73 106.0(5) . .
C71 C72 C73 111.1(5) . .
N5 C72 C75 100.4(5) . .
C71 C72 C75 114.6(5) . .
C73 C72 C75 114.3(5) . .
C72 C73 H73A 109.5 . .
C72 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C72 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C75 C74 H74A 109.5 . .
C75 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C75 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N6 C75 C76 110.0(5) . .
N6 C75 C74 105.5(5) . .
C76 C75 C74 110.3(5) . .
N6 C75 C72 99.2(5) . .
C76 C75 C72 115.7(5) . .
C74 C75 C72 115.0(5) . .
C75 C76 H76A 109.5 . .
C75 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C75 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
N6 C77 N5 106.8(5) . .
N6 C77 C78 126.9(5) . .
N5 C77 C78 126.3(6) . .
C83 C78 C79 118.9(6) . .
C83 C78 C77 120.6(6) . .
C79 C78 C77 120.5(5) . .
C80 C79 C78 120.6(6) . .
C80 C79 H79 119.7 . .
C78 C79 H79 119.7 . .
C79 C80 C81 118.7(6) . .
C79 C80 H80 120.6 . .
C81 C80 H80 120.6 . .
O25 C81 C82 115.8(5) . .
O25 C81 C80 123.1(6) . .
C82 C81 C80 121.2(6) . .
C83 C82 C81 119.2(6) . .
C83 C82 H82 120.4 . .
C81 C82 H82 120.4 . .
C82 C83 C78 121.3(6) . .
C82 C83 H83 119.3 . .
C78 C83 H83 119.3 . .
O25 C84 C85 107.0(5) . .
O25 C84 H84A 110.3 . .
C85 C84 H84A 110.3 . .
O25 C84 H84B 110.3 . .
C85 C84 H84B 110.3 . .
H84A C84 H84B 108.6 . .
C84 C85 H85A 109.5 . .
C84 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C84 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
F50 C86 F51 107.3(6) . .
F50 C86 F49 109.0(6) . .
F51 C86 F49 106.0(6) . .
F50 C86 C87 109.5(6) . .
F51 C86 C87 113.9(5) . .
F49 C86 C87 111.0(6) . .
O29 C87 C88 128.7(6) . .
O29 C87 C86 114.5(5) . .
C88 C87 C86 116.8(6) . .
C89 C88 C87 120.7(6) . .
C89 C88 H88 119.7 . .
C87 C88 H88 119.7 . .
O28 C89 C88 128.6(6) . .
O28 C89 C90 114.1(6) . .
C88 C89 C90 117.2(6) . .
F54 C90 F53 107.7(6) . .
F54 C90 F52 106.9(6) . .
F53 C90 F52 107.0(5) . .
F54 C90 C89 110.6(5) . .
F53 C90 C89 111.3(6) . .
F52 C90 C89 113.1(5) . .
F56 C91 F57 106.6(5) . .
F56 C91 F55 106.5(6) . .
F57 C91 F55 108.0(6) . .
F56 C91 C92 114.6(6) . .
F57 C91 C92 110.7(5) . .
F55 C91 C92 110.2(5) . .
O30 C92 C93 128.4(6) . .
O30 C92 C91 113.9(6) . .
C93 C92 C91 117.6(6) . .
C94 C93 C92 120.3(6) . .
C94 C93 H93 119.9 . .
C92 C93 H93 119.9 . .
O31 C94 C93 129.3(6) . .
O31 C94 C95 113.2(6) . .
C93 C94 C95 117.6(6) . .
F58 C95 F59 106.2(7) . .
F58 C95 F60 106.1(6) . .
F59 C95 F60 107.8(6) . .
F58 C95 C94 114.0(6) . .
F59 C95 C94 111.4(6) . .
F60 C95 C94 110.9(6) . .
F61 C96 F62 108.0(6) . .
F61 C96 F63 106.8(5) . .
F62 C96 F63 106.4(6) . .
F61 C96 C97 111.6(6) . .
F62 C96 C97 113.2(5) . .
F63 C96 C97 110.6(5) . .
O26 C97 C98 128.0(6) . .
O26 C97 C96 112.5(5) . .
C98 C97 C96 119.4(5) . .
C97 C98 C99 121.9(6) . .
C97 C98 H98 119.1 . .
C99 C98 H98 119.1 . .
O27 C99 C98 127.8(6) . .
O27 C99 C100 113.7(5) . .
C98 C99 C100 118.4(5) . .
F64 C100 F66 107.7(6) . .
F64 C100 F65 107.8(6) . .
F66 C100 F65 105.6(6) . .
F64 C100 C99 110.4(6) . .
F66 C100 C99 111.8(5) . .
F65 C100 C99 113.3(5) . .
C102 C101 H10A 109.5 . .
C102 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C102 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N7 C102 C101 111.4(5) . .
N7 C102 C103 106.7(5) . .
C101 C102 C103 111.4(5) . .
N7 C102 C105 98.3(5) . .
C101 C102 C105 114.4(6) . .
C103 C102 C105 113.7(5) . .
C102 C103 H10D 109.5 . .
C102 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C102 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
C105 C104 H10G 109.5 . .
C105 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
C105 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
N8 C105 C106 110.4(5) . .
N8 C105 C104 106.1(5) . .
C106 C105 C104 111.7(6) . .
N8 C105 C102 99.0(5) . .
C106 C105 C102 114.8(6) . .
C104 C105 C102 113.8(5) . .
C105 C106 H10J 109.5 . .
C105 C106 H10K 109.5 . .
H10J C106 H10K 109.5 . .
C105 C106 H10L 109.5 . .
H10J C106 H10L 109.5 . .
H10K C106 H10L 109.5 . .
N7 C107 N8 106.3(5) . .
N7 C107 C108 126.9(5) . .
N8 C107 C108 126.7(6) . .
C113 C108 C109 118.6(6) . .
C113 C108 C107 120.5(6) . .
C109 C108 C107 120.9(6) . .
C110 C109 C108 120.5(6) . .
C110 C109 H109 119.8 . .
C108 C109 H109 119.8 . .
C109 C110 C111 119.6(6) . .
C109 C110 H110 120.2 . .
C111 C110 H110 120.2 . .
O34 C111 C112 115.8(5) . .
O34 C111 C110 124.1(6) . .
C112 C111 C110 120.1(6) . .
C113 C112 C111 119.8(6) . .
C113 C112 H112 120.1 . .
C111 C112 H112 120.1 . .
C112 C113 C108 121.4(6) . .
C112 C113 H113 119.3 . .
C108 C113 H113 119.3 . .
O34 C114 C115 108.2(5) . .
O34 C114 H11A 110.1 . .
C115 C114 H11A 110.1 . .
O34 C114 H11B 110.1 . .
C115 C114 H11B 110.1 . .
H11A C114 H11B 108.4 . .
C114 C115 H11C 109.5 . .
C114 C115 H11D 109.5 . .
H11C C115 H11D 109.5 . .
C114 C115 H11E 109.5 . .
H11C C115 H11E 109.5 . .
H11D C115 H11E 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O6 2.336(4) .
Tb1 O7 2.346(4) .
Tb1 O4 2.349(4) .
Tb1 O3 2.360(4) .
Tb1 O1 2.363(4) .
Tb1 O5 2.373(4) .
Tb1 O33 2.385(4) 1_645
Tb1 O2 2.386(4) .
Tb2 O10 2.331(4) .
Tb2 O13 2.336(4) .
Tb2 O14 2.344(4) .
Tb2 O16 2.349(4) .
Tb2 O15 2.359(4) .
Tb2 O12 2.379(4) .
Tb2 O11 2.381(4) .
Tb2 O8 2.409(4) .
Tb3 O26 2.335(4) .
Tb3 O28 2.338(4) .
Tb3 O30 2.344(4) .
Tb3 O29 2.358(4) .
Tb3 O24 2.360(4) .
Tb3 O31 2.368(4) .
Tb3 O27 2.382(4) .
Tb3 O32 2.389(4) .
Cu1 O22 1.929(4) .
Cu1 O21 1.935(4) .
Cu1 O20 1.938(4) .
Cu1 O19 1.943(4) .
Cu1 O23 2.423(4) .
Cu1 O17 2.498(4) .
O1 C12 1.240(8) .
O2 C14 1.251(8) .
O3 C2 1.274(7) .
O4 C4 1.263(7) .
O5 C9 1.255(7) .
O6 C7 1.247(7) .
O7 N1 1.305(6) .
O8 N2 1.284(6) .
O9 C26 1.365(7) .
O9 C29 1.441(8) .
O10 C34 1.252(8) .
O11 C32 1.247(7) .
O12 C39 1.246(8) .
O13 C37 1.249(8) .
O14 C42 1.258(7) .
O15 C44 1.246(8) .
O16 N3 1.307(6) .
O17 N4 1.271(6) .
O18 C56 1.365(7) .
O18 C59 1.452(8) .
O19 C62 1.262(7) .
O20 C64 1.255(7) .
O21 C69 1.273(7) .
O22 C67 1.255(7) .
O23 N5 1.278(6) .
O24 N6 1.305(6) .
O25 C81 1.383(7) .
O25 C84 1.433(7) .
O26 C97 1.255(7) .
O27 C99 1.258(7) .
O28 C89 1.254(8) .
O29 C87 1.246(7) .
O30 C92 1.238(7) .
O31 C94 1.250(7) .
O32 N7 1.306(6) .
O33 N8 1.287(6) .
O33 Tb1 2.385(4) 1_465
O34 C111 1.365(7) .
O34 C114 1.444(7) .
N1 C22 1.345(7) .
N1 C17 1.499(7) .
N2 C22 1.346(8) .
N2 C19 1.496(7) .
N3 C52 1.322(8) .
N3 C47 1.510(7) .
N4 C52 1.362(7) .
N4 C50 1.510(7) .
N5 C77 1.361(7) .
N5 C72 1.512(8) .
N6 C77 1.332(8) .
N6 C75 1.506(7) .
N7 C107 1.346(7) .
N7 C102 1.506(7) .
N8 C107 1.359(7) .
N8 C105 1.513(8) .
F1 C15 1.278(8) .
F2 C15 1.297(9) .
F3 C15 1.313(9) .
F4 C11 1.308(9) .
F5 C11 1.323(9) .
F6 C11 1.303(9) .
F7 C5 1.330(7) .
F8 C5 1.311(7) .
F9 C5 1.322(8) .
F10 C1 1.325(8) .
F11 C1 1.336(7) .
F12 C1 1.327(8) .
F13 C10 1.338(8) .
F14 C10 1.349(8) .
F15 C10 1.319(8) .
F16A C6 1.406(15) .
F16B C6 1.22(3) .
F17A C6 1.352(11) .
F17B C6 1.362(19) .
F18A C6 1.30(3) .
F18B C6 1.350(13) .
F19 C41 1.327(8) .
F20 C41 1.319(8) .
F21 C41 1.331(8) .
F22 C45 1.326(8) .
F23 C45 1.324(8) .
F24 C45 1.341(8) .
F25 C31 1.322(7) .
F26 C31 1.335(7) .
F27 C31 1.347(8) .
F28 C35 1.333(8) .
F29 C35 1.334(8) .
F30 C35 1.314(8) .
F31A C40 1.399(19) .
F31B C40 1.316(14) .
F32A C40 1.329(13) .
F32B C40 1.368(18) .
F33A C40 1.305(15) .
F33B C40 1.33(2) .
F34 C36 1.312(8) .
F35 C36 1.324(8) .
F36 C36 1.295(8) .
F37 C61 1.312(7) .
F38 C61 1.335(7) .
F39 C61 1.335(8) .
F40A C65 1.426(10) .
F40B C65 1.289(12) .
F41A C65 1.265(10) .
F41B C65 1.513(13) .
F42A C65 1.33(3) .
F42B C65 1.29(2) .
F43 C66 1.322(8) .
F44 C66 1.334(8) .
F45 C66 1.320(7) .
F46A C70 1.356(10) .
F46B C70 1.309(14) .
F47A C70 1.275(15) .
F47B C70 1.387(11) .
F48A C70 1.372(15) .
F48B C70 1.29(2) .
F49 C86 1.323(8) .
F50 C86 1.308(8) .
F51 C86 1.322(8) .
F52 C90 1.346(8) .
F53 C90 1.336(7) .
F54 C90 1.328(7) .
F55 C91 1.333(8) .
F56 C91 1.323(7) .
F57 C91 1.322(7) .
F58 C95 1.330(8) .
F59 C95 1.330(8) .
F60 C95 1.336(8) .
F61 C96 1.323(8) .
F62 C96 1.327(7) .
F63 C96 1.348(8) .
F64 C100 1.311(8) .
F65 C100 1.335(7) .
F66 C100 1.334(7) .
C1 C2 1.530(9) .
C2 C3 1.381(8) .
C3 C4 1.380(8) .
C3 H3 0.9300 .
C4 C5 1.522(8) .
C6 C7 1.539(9) .
C7 C8 1.402(9) .
C8 C9 1.389(8) .
C8 H8 0.9300 .
C9 C10 1.536(10) .
C11 C12 1.548(9) .
C12 C13 1.390(9) .
C13 C14 1.397(9) .
C13 H13 0.9300 .
C14 C15 1.537(9) .
C16 C17 1.516(8) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.522(9) .
C17 C19 1.549(9) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.524(9) .
C19 C21 1.526(8) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.454(8) .
C23 C24 1.389(9) .
C23 C28 1.414(8) .
C24 C25 1.394(8) .
C24 H24 0.9300 .
C25 C26 1.390(9) .
C25 H25 0.9300 .
C26 C27 1.403(9) .
C27 C28 1.378(8) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.473(10) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.520(9) .
C32 C33 1.402(8) .
C33 C34 1.397(9) .
C33 H33 0.9300 .
C34 C35 1.536(9) .
C36 C37 1.515(9) .
C37 C38 1.405(9) .
C38 C39 1.397(9) .
C38 H38 0.9300 .
C39 C40 1.525(10) .
C41 C42 1.534(8) .
C42 C43 1.378(9) .
C43 C44 1.394(8) .
C43 H43 0.9300 .
C44 C45 1.530(9) .
C46 C47 1.516(8) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.519(9) .
C47 C50 1.544(9) .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C50 1.517(9) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 C51 1.535(9) .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C52 C53 1.459(8) .
C53 C58 1.378(9) .
C53 C54 1.414(8) .
C54 C55 1.373(8) .
C54 H54 0.9300 .
C55 C56 1.373(9) .
C55 H55 0.9300 .
C56 C57 1.392(9) .
C57 C58 1.386(9) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C59 C60 1.493(9) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.544(9) .
C62 C63 1.379(9) .
C63 C64 1.403(9) .
C63 H63 0.9300 .
C64 C65 1.515(9) .
C66 C67 1.535(9) .
C67 C68 1.392(9) .
C68 C69 1.358(9) .
C68 H68 0.9300 .
C69 C70 1.541(9) .
C71 C72 1.519(8) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 C73 1.530(8) .
C72 C75 1.546(8) .
C73 H73A 0.9600 .
C73 H73B 0.9600 .
C73 H73C 0.9600 .
C74 C75 1.526(8) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 C76 1.514(8) .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 C78 1.453(8) .
C78 C83 1.394(8) .
C78 C79 1.396(8) .
C79 C80 1.390(8) .
C79 H79 0.9300 .
C80 C81 1.396(8) .
C80 H80 0.9300 .
C81 C82 1.387(9) .
C82 C83 1.372(8) .
C82 H82 0.9300 .
C83 H83 0.9300 .
C84 C85 1.509(8) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
C86 C87 1.535(8) .
C87 C88 1.399(8) .
C88 C89 1.384(8) .
C88 H88 0.9300 .
C89 C90 1.545(9) .
C91 C92 1.520(8) .
C92 C93 1.403(9) .
C93 C94 1.391(8) .
C93 H93 0.9300 .
C94 C95 1.539(9) .
C96 C97 1.534(8) .
C97 C98 1.385(8) .
C98 C99 1.387(8) .
C98 H98 0.9300 .
C99 C100 1.535(8) .
C101 C102 1.511(8) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C102 C103 1.517(9) .
C102 C105 1.563(9) .
C103 H10D 0.9600 .
C103 H10E 0.9600 .
C103 H10F 0.9600 .
C104 C105 1.532(9) .
C104 H10G 0.9600 .
C104 H10H 0.9600 .
C104 H10I 0.9600 .
C105 C106 1.515(8) .
C106 H10J 0.9600 .
C106 H10K 0.9600 .
C106 H10L 0.9600 .
C107 C108 1.449(8) .
C108 C113 1.388(8) .
C108 C109 1.410(8) .
C109 C110 1.386(8) .
C109 H109 0.9300 .
C110 C111 1.400(8) .
C110 H110 0.9300 .
C111 C112 1.390(8) .
C112 C113 1.378(8) .
C112 H112 0.9300 .
C113 H113 0.9300 .
C114 C115 1.510(9) .
C114 H11A 0.9700 .
C114 H11B 0.9700 .
C115 H11C 0.9600 .
C115 H11D 0.9600 .
C115 H11E 0.9600 .
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
O6 Tb1 O1 C12 10.5(7) .
O7 Tb1 O1 C12 -81.7(6) .
O4 Tb1 O1 C12 -174.9(6) .
O3 Tb1 O1 C12 129.5(6) .
O5 Tb1 O1 C12 -131.4(6) .
O33 Tb1 O1 C12 69.6(6) 1_645
O2 Tb1 O1 C12 -5.8(6) .
O6 Tb1 O2 C14 -161.9(6) .
O7 Tb1 O2 C14 91.3(6) .
O4 Tb1 O2 C14 24.9(7) .
O3 Tb1 O2 C14 -107.7(6) .
O1 Tb1 O2 C14 8.2(6) .
O5 Tb1 O2 C14 145.7(6) .
O33 Tb1 O2 C14 -70.4(6) 1_645
O6 Tb1 O3 C2 -145.7(6) .
O7 Tb1 O3 C2 -50.9(6) .
O4 Tb1 O3 C2 11.1(5) .
O1 Tb1 O3 C2 65.8(6) .
O5 Tb1 O3 C2 -70.9(6) .
O33 Tb1 O3 C2 125.7(6) 1_645
O2 Tb1 O3 C2 162.4(5) .
O6 Tb1 O4 C4 36.9(7) .
O7 Tb1 O4 C4 144.2(6) .
O3 Tb1 O4 C4 -5.7(6) .
O1 Tb1 O4 C4 -137.6(6) .
O5 Tb1 O4 C4 70.3(6) .
O33 Tb1 O4 C4 -72.1(6) 1_645
O2 Tb1 O4 C4 -154.5(5) .
O6 Tb1 O5 C9 19.9(6) .
O7 Tb1 O5 C9 126.5(6) .
O4 Tb1 O5 C9 -140.8(6) .
O3 Tb1 O5 C9 -65.2(6) .
O1 Tb1 O5 C9 177.5(5) .
O33 Tb1 O5 C9 -37.8(7) 1_645
O2 Tb1 O5 C9 72.4(6) .
O7 Tb1 O6 C7 -82.1(6) .
O4 Tb1 O6 C7 21.7(7) .
O3 Tb1 O6 C7 62.7(6) .
O1 Tb1 O6 C7 -167.1(5) .
O5 Tb1 O6 C7 -12.6(6) .
O33 Tb1 O6 C7 137.1(6) 1_645
O2 Tb1 O6 C7 -150.9(6) .
O6 Tb1 O7 N1 79.4(6) .
O4 Tb1 O7 N1 -66.7(6) .
O3 Tb1 O7 N1 -9.1(7) .
O1 Tb1 O7 N1 -137.4(6) .
O5 Tb1 O7 N1 10.8(6) .
O33 Tb1 O7 N1 176.1(5) 1_645
O2 Tb1 O7 N1 148.1(6) .
O10 Tb2 O8 N2 98.6(5) .
O13 Tb2 O8 N2 -110.4(5) .
O14 Tb2 O8 N2 -39.8(5) .
O16 Tb2 O8 N2 -156.2(5) .
O15 Tb2 O8 N2 25.9(6) .
O12 Tb2 O8 N2 173.4(5) .
O11 Tb2 O8 N2 29.2(5) .
O13 Tb2 O10 C34 -175.2(5) .
O14 Tb2 O10 C34 15.6(7) .
O16 Tb2 O10 C34 129.6(6) .
O15 Tb2 O10 C34 56.5(6) .
O12 Tb2 O10 C34 -157.4(6) .
O11 Tb2 O10 C34 -24.0(5) .
O8 Tb2 O10 C34 -91.8(6) .
O10 Tb2 O11 C32 21.4(5) .
O13 Tb2 O11 C32 -176.3(5) .
O14 Tb2 O11 C32 -130.9(5) .
O16 Tb2 O11 C32 -45.3(7) .
O15 Tb2 O11 C32 -54.7(5) .
O12 Tb2 O11 C32 84.5(5) .
O8 Tb2 O11 C32 127.1(5) .
O10 Tb2 O12 C39 -170.6(6) .
O13 Tb2 O12 C39 0.5(6) .
O14 Tb2 O12 C39 17.5(7) .
O16 Tb2 O12 C39 -73.9(6) .
O15 Tb2 O12 C39 -119.4(6) .
O11 Tb2 O12 C39 128.9(6) .
O8 Tb2 O12 C39 85.0(6) .
O10 Tb2 O13 C37 13.4(8) .
O14 Tb2 O13 C37 -174.5(6) .
O16 Tb2 O13 C37 73.5(6) .
O15 Tb2 O13 C37 130.3(6) .
O12 Tb2 O13 C37 -4.9(6) .
O11 Tb2 O13 C37 -129.1(6) .
O8 Tb2 O13 C37 -75.2(6) .
O10 Tb2 O14 C42 28.9(7) .
O13 Tb2 O14 C42 -145.7(6) .
O16 Tb2 O14 C42 -81.3(6) .
O15 Tb2 O14 C42 -12.0(6) .
O12 Tb2 O14 C42 -162.8(5) .
O11 Tb2 O14 C42 69.0(6) .
O8 Tb2 O14 C42 137.8(6) .
O10 Tb2 O15 C44 -138.1(6) .
O13 Tb2 O15 C44 68.4(6) .
O14 Tb2 O15 C44 13.6(6) .
O16 Tb2 O15 C44 123.4(6) .
O12 Tb2 O15 C44 168.7(5) .
O11 Tb2 O15 C44 -61.3(6) .
O8 Tb2 O15 C44 -58.1(7) .
O10 Tb2 O16 N3 -46.6(6) .
O13 Tb2 O16 N3 158.0(6) .
O14 Tb2 O16 N3 92.7(6) .
O15 Tb2 O16 N3 24.9(6) .
O12 Tb2 O16 N3 -124.7(6) .
O11 Tb2 O16 N3 15.4(8) .
O8 Tb2 O16 N3 -153.9(5) .
O22 Cu1 O17 N4 -166.1(5) .
O21 Cu1 O17 N4 -74.4(5) .
O20 Cu1 O17 N4 107.7(5) .
O19 Cu1 O17 N4 14.5(5) .
O23 Cu1 O17 N4 128(3) .
O22 Cu1 O19 C62 99.4(8) .
O21 Cu1 O19 C62 -162.5(5) .
O20 Cu1 O19 C62 5.3(5) .
O23 Cu1 O19 C62 -76.2(5) .
O17 Cu1 O19 C62 101.7(5) .
O22 Cu1 O20 C64 -175.5(5) .
O21 Cu1 O20 C64 90.0(10) .
O19 Cu1 O20 C64 -11.1(5) .
O23 Cu1 O20 C64 80.9(5) .
O17 Cu1 O20 C64 -99.9(5) .
O22 Cu1 O21 C69 5.7(5) .
O20 Cu1 O21 C69 99.6(9) .
O19 Cu1 O21 C69 -158.8(5) .
O23 Cu1 O21 C69 108.7(5) .
O17 Cu1 O21 C69 -70.5(5) .
O21 Cu1 O22 C67 -12.9(5) .
O20 Cu1 O22 C67 179.5(5) .
O19 Cu1 O22 C67 84.7(8) .
O23 Cu1 O22 C67 -99.9(5) .
O17 Cu1 O22 C67 82.2(5) .
O22 Cu1 O23 N5 96.1(5) .
O21 Cu1 O23 N5 3.8(5) .
O20 Cu1 O23 N5 -178.2(5) .
O19 Cu1 O23 N5 -85.2(5) .
O17 Cu1 O23 N5 162(3) .
O26 Tb3 O24 N6 -52.8(5) .
O28 Tb3 O24 N6 89.9(5) .
O30 Tb3 O24 N6 159.3(6) .
O29 Tb3 O24 N6 21.5(5) .
O31 Tb3 O24 N6 -124.0(5) .
O27 Tb3 O24 N6 6.5(7) .
O32 Tb3 O24 N6 -166.7(5) .
O28 Tb3 O26 C97 28.1(7) .
O30 Tb3 O26 C97 -163.5(5) .
O29 Tb3 O26 C97 67.2(6) .
O24 Tb3 O26 C97 140.8(6) .
O31 Tb3 O26 C97 -142.6(6) .
O27 Tb3 O26 C97 -10.4(6) .
O32 Tb3 O26 C97 -78.8(6) .
O26 Tb3 O27 C99 15.4(6) .
O28 Tb3 O27 C99 -140.3(6) .
O30 Tb3 O27 C99 171.3(5) .
O29 Tb3 O27 C99 -63.6(6) .
O24 Tb3 O27 C99 -48.6(7) .
O31 Tb3 O27 C99 70.9(6) .
O32 Tb3 O27 C99 126.7(6) .
O26 Tb3 O28 C89 30.6(6) .
O30 Tb3 O28 C89 -142.3(6) .
O29 Tb3 O28 C89 -9.0(5) .
O24 Tb3 O28 C89 -78.0(6) .
O31 Tb3 O28 C89 -165.8(5) .
O27 Tb3 O28 C89 68.6(6) .
O32 Tb3 O28 C89 143.0(6) .
O26 Tb3 O29 C87 -144.5(6) .
O28 Tb3 O29 C87 10.6(5) .
O30 Tb3 O29 C87 70.1(6) .
O24 Tb3 O29 C87 120.1(5) .
O31 Tb3 O29 C87 172.7(5) .
O27 Tb3 O29 C87 -68.2(5) .
O32 Tb3 O29 C87 -49.6(6) .
O26 Tb3 O30 C92 6.4(7) .
O28 Tb3 O30 C92 178.8(6) .
O29 Tb3 O30 C92 120.5(5) .
O24 Tb3 O30 C92 68.4(5) .
O31 Tb3 O30 C92 -14.3(5) .
O27 Tb3 O30 C92 -133.2(5) .
O32 Tb3 O30 C92 -88.6(6) .
O26 Tb3 O31 C94 -156.3(6) .
O28 Tb3 O31 C94 34.6(7) .
O30 Tb3 O31 C94 10.8(5) .
O29 Tb3 O31 C94 -112.6(5) .
O24 Tb3 O31 C94 -61.0(5) .
O27 Tb3 O31 C94 147.5(5) .
O32 Tb3 O31 C94 90.1(5) .
O26 Tb3 O32 N7 91.3(5) .
O28 Tb3 O32 N7 -51.0(5) .
O30 Tb3 O32 N7 -127.1(5) .
O29 Tb3 O32 N7 5.3(6) .
O24 Tb3 O32 N7 -159.9(4) .
O31 Tb3 O32 N7 155.6(5) .
O27 Tb3 O32 N7 23.9(5) .
Tb1 O7 N1 C22 -91.6(8) .
Tb1 O7 N1 C17 102.2(7) .
Tb2 O8 N2 C22 -90.7(7) .
Tb2 O8 N2 C19 99.0(6) .
Tb2 O16 N3 C52 -83.5(8) .
Tb2 O16 N3 C47 107.4(7) .
Cu1 O17 N4 C52 -79.3(8) .
Cu1 O17 N4 C50 109.4(6) .
Cu1 O23 N5 C77 -76.7(7) .
Cu1 O23 N5 C72 112.0(5) .
Tb3 O24 N6 C77 -82.9(7) .
Tb3 O24 N6 C75 109.0(6) .
Tb3 O32 N7 C107 -82.3(7) .
Tb3 O32 N7 C102 106.4(6) .
Tb1 O33 N8 C107 -81.3(8) 1_465
Tb1 O33 N8 C105 110.3(6) 1_465
Tb1 O3 C2 C3 -11.5(11) .
Tb1 O3 C2 C1 167.2(4) .
F10 C1 C2 O3 37.8(8) .
F12 C1 C2 O3 -81.9(7) .
F11 C1 C2 O3 157.7(6) .
F10 C1 C2 C3 -143.5(6) .
F12 C1 C2 C3 96.8(7) .
F11 C1 C2 C3 -23.5(9) .
O3 C2 C3 C4 0.8(11) .
C1 C2 C3 C4 -177.8(6) .
Tb1 O4 C4 C3 0.1(11) .
Tb1 O4 C4 C5 179.3(4) .
C2 C3 C4 O4 5.0(11) .
C2 C3 C4 C5 -174.2(6) .
O4 C4 C5 F8 56.1(8) .
C3 C4 C5 F8 -124.7(7) .
O4 C4 C5 F9 -62.4(8) .
C3 C4 C5 F9 116.8(7) .
O4 C4 C5 F7 179.1(6) .
C3 C4 C5 F7 -1.6(10) .
Tb1 O6 C7 C8 4.8(11) .
Tb1 O6 C7 C6 -174.5(4) .
F16B C6 C7 O6 89.6(15) .
F18A C6 C7 O6 -50.8(13) .
F18B C6 C7 O6 -31.2(9) .
F17A C6 C7 O6 -168.0(8) .
F17B C6 C7 O6 -140.5(12) .
F16A C6 C7 O6 78.1(8) .
F16B C6 C7 C8 -89.8(15) .
F18A C6 C7 C8 129.8(11) .
F18B C6 C7 C8 149.4(8) .
F17A C6 C7 C8 12.7(10) .
F17B C6 C7 C8 40.1(13) .
F16A C6 C7 C8 -101.3(8) .
O6 C7 C8 C9 5.0(11) .
C6 C7 C8 C9 -175.7(6) .
Tb1 O5 C9 C8 -20.6(11) .
Tb1 O5 C9 C10 161.1(4) .
C7 C8 C9 O5 3.4(11) .
C7 C8 C9 C10 -178.4(6) .
O5 C9 C10 F15 66.2(8) .
C8 C9 C10 F15 -112.3(7) .
O5 C9 C10 F13 -55.2(8) .
C8 C9 C10 F13 126.3(6) .
O5 C9 C10 F14 -173.3(6) .
C8 C9 C10 F14 8.2(9) .
Tb1 O1 C12 C13 1.8(12) .
Tb1 O1 C12 C11 -179.7(4) .
F6 C11 C12 O1 -58.9(9) .
F4 C11 C12 O1 179.7(7) .
F5 C11 C12 O1 58.5(9) .
F6 C11 C12 C13 119.7(8) .
F4 C11 C12 C13 -1.7(11) .
F5 C11 C12 C13 -122.8(7) .
O1 C12 C13 C14 4.0(12) .
C11 C12 C13 C14 -174.4(7) .
Tb1 O2 C14 C13 -7.0(11) .
Tb1 O2 C14 C15 173.6(4) .
C12 C13 C14 O2 -1.3(12) .
C12 C13 C14 C15 178.2(7) .
O2 C14 C15 F1 -38.9(10) .
C13 C14 C15 F1 141.6(8) .
O2 C14 C15 F2 -162.7(7) .
C13 C14 C15 F2 17.7(10) .
O2 C14 C15 F3 80.1(8) .
C13 C14 C15 F3 -99.5(8) .
O7 N1 C17 C16 -48.2(8) .
C22 N1 C17 C16 144.1(6) .
O7 N1 C17 C18 70.9(7) .
C22 N1 C17 C18 -96.9(6) .
O7 N1 C17 C19 -169.8(5) .
C22 N1 C17 C19 22.5(7) .
O8 N2 C19 C20 74.8(7) .
C22 N2 C19 C20 -96.8(6) .
O8 N2 C19 C21 -46.0(8) .
C22 N2 C19 C21 142.4(6) .
O8 N2 C19 C17 -166.0(5) .
C22 N2 C19 C17 22.4(7) .
N1 C17 C19 N2 -24.3(6) .
C16 C17 C19 N2 -141.7(5) .
C18 C17 C19 N2 88.0(6) .
N1 C17 C19 C20 89.5(6) .
C16 C17 C19 C20 -27.9(8) .
C18 C17 C19 C20 -158.2(5) .
N1 C17 C19 C21 -141.9(5) .
C16 C17 C19 C21 100.8(7) .
C18 C17 C19 C21 -29.5(8) .
O7 N1 C22 N2 -176.5(5) .
C17 N1 C22 N2 -9.5(7) .
O7 N1 C22 C23 1.5(10) .
C17 N1 C22 C23 168.5(6) .
O8 N2 C22 N1 180.0(5) .
C19 N2 C22 N1 -9.1(7) .
O8 N2 C22 C23 1.9(11) .
C19 N2 C22 C23 172.8(6) .
N1 C22 C23 C24 -29.9(10) .
N2 C22 C23 C24 147.8(7) .
N1 C22 C23 C28 151.6(6) .
N2 C22 C23 C28 -30.7(10) .
C28 C23 C24 C25 2.6(9) .
C22 C23 C24 C25 -176.0(6) .
C23 C24 C25 C26 -0.7(10) .
C29 O9 C26 C25 -1.5(9) .
C29 O9 C26 C27 -179.9(6) .
C24 C25 C26 O9 179.4(6) .
C24 C25 C26 C27 -2.2(10) .
O9 C26 C27 C28 -178.2(6) .
C25 C26 C27 C28 3.3(10) .
C26 C27 C28 C23 -1.4(10) .
C24 C23 C28 C27 -1.6(9) .
C22 C23 C28 C27 177.0(6) .
C26 O9 C29 C30 -81.3(7) .
Tb2 O11 C32 C33 -14.7(10) .
Tb2 O11 C32 C31 162.4(4) .
F25 C31 C32 O11 162.6(6) .
F26 C31 C32 O11 39.7(8) .
F27 C31 C32 O11 -76.9(7) .
F25 C31 C32 C33 -20.0(9) .
F26 C31 C32 C33 -142.8(6) .
F27 C31 C32 C33 100.6(7) .
O11 C32 C33 C34 -2.9(11) .
C31 C32 C33 C34 -179.9(6) .
Tb2 O10 C34 C33 20.2(11) .
Tb2 O10 C34 C35 -160.0(4) .
C32 C33 C34 O10 0.3(11) .
C32 C33 C34 C35 -179.5(6) .
O10 C34 C35 F30 172.3(6) .
C33 C34 C35 F30 -7.9(9) .
O10 C34 C35 F28 -65.8(8) .
C33 C34 C35 F28 114.0(7) .
O10 C34 C35 F29 51.4(8) .
C33 C34 C35 F29 -128.8(7) .
Tb2 O13 C37 C38 5.8(11) .
Tb2 O13 C37 C36 -173.5(4) .
F36 C36 C37 O13 63.0(8) .
F34 C36 C37 O13 -56.5(8) .
F35 C36 C37 O13 -175.5(6) .
F36 C36 C37 C38 -116.3(8) .
F34 C36 C37 C38 124.2(7) .
F35 C36 C37 C38 5.2(10) .
O13 C37 C38 C39 -0.4(11) .
C36 C37 C38 C39 178.8(6) .
Tb2 O12 C39 C38 3.1(11) .
Tb2 O12 C39 C40 -179.9(4) .
C37 C38 C39 O12 -4.0(12) .
C37 C38 C39 C40 179.2(7) .
O12 C39 C40 F33A -78.4(11) .
C38 C39 C40 F33A 98.9(10) .
O12 C39 C40 F31B 59.7(10) .
C38 C39 C40 F31B -123.0(9) .
O12 C39 C40 F32A 155.2(9) .
C38 C39 C40 F32A -27.5(12) .
O12 C39 C40 F33B -53.7(13) .
C38 C39 C40 F33B 123.6(11) .
O12 C39 C40 F32B -174.8(10) .
C38 C39 C40 F32B 2.5(13) .
O12 C39 C40 F31A 33.6(11) .
C38 C39 C40 F31A -149.1(10) .
Tb2 O14 C42 C43 8.9(11) .
Tb2 O14 C42 C41 -167.8(4) .
F20 C41 C42 O14 -49.1(8) .
F19 C41 C42 O14 71.6(8) .
F21 C41 C42 O14 -168.9(6) .
F20 C41 C42 C43 133.9(7) .
F19 C41 C42 C43 -105.4(7) .
F21 C41 C42 C43 14.1(9) .
O14 C42 C43 C44 0.6(11) .
C41 C42 C43 C44 177.1(6) .
Tb2 O15 C44 C43 -12.2(11) .
Tb2 O15 C44 C45 163.7(4) .
C42 C43 C44 O15 1.1(11) .
C42 C43 C44 C45 -174.6(6) .
O15 C44 C45 F23 40.1(8) .
C43 C44 C45 F23 -143.7(6) .
O15 C44 C45 F22 -80.6(8) .
C43 C44 C45 F22 95.7(7) .
O15 C44 C45 F24 160.3(6) .
C43 C44 C45 F24 -23.5(9) .
O16 N3 C47 C46 -43.8(8) .
C52 N3 C47 C46 145.7(6) .
O16 N3 C47 C48 76.5(7) .
C52 N3 C47 C48 -94.0(7) .
O16 N3 C47 C50 -165.3(5) .
C52 N3 C47 C50 24.2(7) .
O17 N4 C50 C49 77.9(7) .
C52 N4 C50 C49 -94.6(6) .
O17 N4 C50 C51 -41.8(8) .
C52 N4 C50 C51 145.7(6) .
O17 N4 C50 C47 -162.3(6) .
C52 N4 C50 C47 25.2(7) .
N3 C47 C50 N4 -26.8(6) .
C46 C47 C50 N4 -145.3(6) .
C48 C47 C50 N4 85.0(6) .
N3 C47 C50 C49 85.7(6) .
C46 C47 C50 C49 -32.8(8) .
C48 C47 C50 C49 -162.5(6) .
N3 C47 C50 C51 -143.2(5) .
C46 C47 C50 C51 98.3(7) .
C48 C47 C50 C51 -31.4(8) .
O16 N3 C52 N4 -178.9(5) .
C47 N3 C52 N4 -9.2(8) .
O16 N3 C52 C53 2.3(11) .
C47 N3 C52 C53 172.0(6) .
O17 N4 C52 N3 176.8(6) .
C50 N4 C52 N3 -11.0(8) .
O17 N4 C52 C53 -4.3(11) .
C50 N4 C52 C53 167.8(6) .
N3 C52 C53 C58 144.2(7) .
N4 C52 C53 C58 -34.4(10) .
N3 C52 C53 C54 -34.2(10) .
N4 C52 C53 C54 147.2(7) .
C58 C53 C54 C55 0.0(9) .
C52 C53 C54 C55 178.4(6) .
C53 C54 C55 C56 -1.9(10) .
C59 O18 C56 C55 168.1(6) .
C59 O18 C56 C57 -11.0(10) .
C54 C55 C56 O18 -177.4(6) .
C54 C55 C56 C57 1.7(10) .
O18 C56 C57 C58 179.6(6) .
C55 C56 C57 C58 0.5(10) .
C54 C53 C58 C57 2.2(10) .
C52 C53 C58 C57 -176.3(6) .
C56 C57 C58 C53 -2.4(10) .
C56 O18 C59 C60 -174.6(6) .
Cu1 O19 C62 C63 1.4(10) .
Cu1 O19 C62 C61 -179.5(4) .
F37 C61 C62 O19 53.2(8) .
F39 C61 C62 O19 -66.8(8) .
F38 C61 C62 O19 173.7(5) .
F37 C61 C62 C63 -127.5(7) .
F39 C61 C62 C63 112.5(7) .
F38 C61 C62 C63 -7.0(9) .
O19 C62 C63 C64 -5.1(12) .
C61 C62 C63 C64 175.8(6) .
Cu1 O20 C64 C63 11.2(9) .
Cu1 O20 C64 C65 -169.5(4) .
C62 C63 C64 O20 -2.0(11) .
C62 C63 C64 C65 178.7(6) .
O20 C64 C65 F41A 80.3(8) .
C63 C64 C65 F41A -100.2(8) .
O20 C64 C65 F40B 161.4(9) .
C63 C64 C65 F40B -19.2(12) .
O20 C64 C65 F42B -56.9(12) .
C63 C64 C65 F42B 122.6(11) .
O20 C64 C65 F42A -49.8(15) .
C63 C64 C65 F42A 129.6(15) .
O20 C64 C65 F40A -162.2(6) .
C63 C64 C65 F40A 17.2(9) .
O20 C64 C65 F41B 45.6(9) .
C63 C64 C65 F41B -135.0(7) .
Cu1 O22 C67 C68 13.9(9) .
Cu1 O22 C67 C66 -162.6(4) .
F45 C66 C67 O22 -159.2(6) .
F43 C66 C67 O22 79.9(7) .
F44 C66 C67 O22 -38.8(8) .
F45 C66 C67 C68 24.0(9) .
F43 C66 C67 C68 -97.0(7) .
F44 C66 C67 C68 144.4(6) .
O22 C67 C68 C69 -3.7(11) .
C66 C67 C68 C69 172.7(6) .
Cu1 O21 C69 C68 1.7(10) .
Cu1 O21 C69 C70 -179.6(4) .
C67 C68 C69 O21 -5.1(11) .
C67 C68 C69 C70 176.2(6) .
O21 C69 C70 F47A -71.2(11) .
C68 C69 C70 F47A 107.7(10) .
O21 C69 C70 F48B 78.4(10) .
C68 C69 C70 F48B -102.7(10) .
O21 C69 C70 F46B -151.8(9) .
C68 C69 C70 F46B 27.0(12) .
O21 C69 C70 F46A 173.0(7) .
C68 C69 C70 F46A -8.1(10) .
O21 C69 C70 F48A 60.3(9) .
C68 C69 C70 F48A -120.8(8) .
O21 C69 C70 F47B -41.4(9) .
C68 C69 C70 F47B 137.5(7) .
O23 N5 C72 C71 -44.6(7) .
C77 N5 C72 C71 143.0(5) .
O23 N5 C72 C73 75.3(6) .
C77 N5 C72 C73 -97.1(6) .
O23 N5 C72 C75 -165.5(5) .
C77 N5 C72 C75 22.0(6) .
O24 N6 C75 C76 -43.4(7) .
C77 N6 C75 C76 147.0(5) .
O24 N6 C75 C74 75.5(6) .
C77 N6 C75 C74 -94.0(6) .
O24 N6 C75 C72 -165.2(5) .
C77 N6 C75 C72 25.2(6) .
N5 C72 C75 N6 -25.5(5) .
C71 C72 C75 N6 -142.6(5) .
C73 C72 C75 N6 87.5(6) .
N5 C72 C75 C76 -143.1(5) .
C71 C72 C75 C76 99.8(6) .
C73 C72 C75 C76 -30.1(7) .
N5 C72 C75 C74 86.5(6) .
C71 C72 C75 C74 -30.6(7) .
C73 C72 C75 C74 -160.5(5) .
O24 N6 C77 N5 178.9(5) .
C75 N6 C77 N5 -12.4(7) .
O24 N6 C77 C78 -1.8(10) .
C75 N6 C77 C78 166.9(5) .
O23 N5 C77 N6 -179.1(5) .
C72 N5 C77 N6 -7.1(7) .
O23 N5 C77 C78 1.6(10) .
C72 N5 C77 C78 173.6(5) .
N6 C77 C78 C83 -29.6(9) .
N5 C77 C78 C83 149.6(6) .
N6 C77 C78 C79 150.2(6) .
N5 C77 C78 C79 -30.7(9) .
C83 C78 C79 C80 2.2(9) .
C77 C78 C79 C80 -177.6(5) .
C78 C79 C80 C81 -1.0(9) .
C84 O25 C81 C82 170.7(5) .
C84 O25 C81 C80 -8.5(9) .
C79 C80 C81 O25 178.0(5) .
C79 C80 C81 C82 -1.1(9) .
O25 C81 C82 C83 -177.1(5) .
C80 C81 C82 C83 2.1(9) .
C81 C82 C83 C78 -0.9(9) .
C79 C78 C83 C82 -1.2(9) .
C77 C78 C83 C82 178.6(6) .
C81 O25 C84 C85 -171.9(5) .
Tb3 O29 C87 C88 -9.1(10) .
Tb3 O29 C87 C86 168.7(4) .
F50 C86 C87 O29 -82.8(7) .
F51 C86 C87 O29 157.1(6) .
F49 C86 C87 O29 37.6(8) .
F50 C86 C87 C88 95.2(7) .
F51 C86 C87 C88 -24.9(9) .
F49 C86 C87 C88 -144.4(6) .
O29 C87 C88 C89 -0.3(11) .
C86 C87 C88 C89 -178.0(6) .
Tb3 O28 C89 C88 5.5(10) .
Tb3 O28 C89 C90 -171.1(4) .
C87 C88 C89 O28 2.2(11) .
C87 C88 C89 C90 178.7(6) .
O28 C89 C90 F54 77.2(7) .
C88 C89 C90 F54 -99.8(7) .
O28 C89 C90 F53 -42.5(8) .
C88 C89 C90 F53 140.5(6) .
O28 C89 C90 F52 -163.0(5) .
C88 C89 C90 F52 20.0(8) .
Tb3 O30 C92 C93 11.5(10) .
Tb3 O30 C92 C91 -169.4(4) .
F56 C91 C92 O30 -178.8(5) .
F57 C91 C92 O30 -58.3(8) .
F55 C91 C92 O30 61.1(7) .
F56 C91 C92 C93 0.3(9) .
F57 C91 C92 C93 120.9(6) .
F55 C91 C92 C93 -119.8(6) .
O30 C92 C93 C94 2.7(10) .
C91 C92 C93 C94 -176.4(6) .
Tb3 O31 C94 C93 -4.4(10) .
Tb3 O31 C94 C95 173.8(4) .
C92 C93 C94 O31 -6.2(11) .
C92 C93 C94 C95 175.8(6) .
O31 C94 C95 F58 165.4(6) .
C93 C94 C95 F58 -16.2(10) .
O31 C94 C95 F59 45.2(8) .
C93 C94 C95 F59 -136.4(6) .
O31 C94 C95 F60 -74.9(8) .
C93 C94 C95 F60 103.5(7) .
Tb3 O26 C97 C98 5.0(11) .
Tb3 O26 C97 C96 -172.0(4) .
F61 C96 C97 O26 68.5(8) .
F62 C96 C97 O26 -169.4(6) .
F63 C96 C97 O26 -50.2(8) .
F61 C96 C97 C98 -108.8(7) .
F62 C96 C97 C98 13.3(9) .
F63 C96 C97 C98 132.5(6) .
O26 C97 C98 C99 2.9(11) .
C96 C97 C98 C99 179.7(6) .
Tb3 O27 C99 C98 -15.8(10) .
Tb3 O27 C99 C100 163.3(4) .
C97 C98 C99 O27 2.9(11) .
C97 C98 C99 C100 -176.2(6) .
O27 C99 C100 F64 -75.7(7) .
C98 C99 C100 F64 103.5(7) .
O27 C99 C100 F66 44.2(8) .
C98 C99 C100 F66 -136.6(6) .
O27 C99 C100 F65 163.3(6) .
C98 C99 C100 F65 -17.5(9) .
O32 N7 C102 C101 -39.2(8) .
C107 N7 C102 C101 148.5(6) .
O32 N7 C102 C103 82.6(6) .
C107 N7 C102 C103 -89.7(6) .
O32 N7 C102 C105 -159.6(5) .
C107 N7 C102 C105 28.1(7) .
O33 N8 C105 C106 -41.0(8) .
C107 N8 C105 C106 149.2(6) .
O33 N8 C105 C104 80.2(6) .
C107 N8 C105 C104 -89.7(6) .
O33 N8 C105 C102 -161.8(5) .
C107 N8 C105 C102 28.4(6) .
N7 C102 C105 N8 -30.5(5) .
C101 C102 C105 N8 -148.6(5) .
C103 C102 C105 N8 81.9(6) .
N7 C102 C105 C106 -147.9(5) .
C101 C102 C105 C106 94.0(7) .
C103 C102 C105 C106 -35.5(8) .
N7 C102 C105 C104 81.7(6) .
C101 C102 C105 C104 -36.4(7) .
C103 C102 C105 C104 -165.9(5) .
O32 N7 C107 N8 176.6(5) .
C102 N7 C107 N8 -11.5(7) .
O32 N7 C107 C108 -2.0(10) .
C102 N7 C107 C108 169.9(6) .
O33 N8 C107 N7 178.7(5) .
C105 N8 C107 N7 -11.9(7) .
O33 N8 C107 C108 -2.7(10) .
C105 N8 C107 C108 166.6(6) .
N7 C107 C108 C113 151.3(6) .
N8 C107 C108 C113 -27.0(10) .
N7 C107 C108 C109 -29.4(10) .
N8 C107 C108 C109 152.3(6) .
C113 C108 C109 C110 1.8(10) .
C107 C108 C109 C110 -177.5(6) .
C108 C109 C110 C111 0.9(10) .
C114 O34 C111 C112 168.3(6) .
C114 O34 C111 C110 -13.2(9) .
C109 C110 C111 O34 177.8(6) .
C109 C110 C111 C112 -3.7(10) .
O34 C111 C112 C113 -177.5(6) .
C110 C111 C112 C113 3.9(10) .
C111 C112 C113 C108 -1.1(10) .
C109 C108 C113 C112 -1.7(10) .
C107 C108 C113 C112 177.6(6) .
C111 O34 C114 C115 -164.5(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.077 0.716 0.453 21.3 0.7
2 0.093 0.016 0.038 15.3 1.6
3 0.500 0.500 0.500 238.3 15.5
4 0.162 0.963 0.017 5.5 0.3
5 0.333 0.812 0.944 6.9 0.3
6 0.413 0.212 0.824 10.5 0.4
7 0.587 0.788 0.176 10.5 0.3
8 0.667 0.187 0.056 6.9 0.1
9 0.844 0.031 0.981 7.2 0.6
10 0.911 0.981 0.960 13.6 1.4
11 0.923 0.284 0.547 21.3 0.5
