#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:45:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346674.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_4346674
loop_
_publ_author_name
'Wang, Juan-Juan'
'Sun, Juan'
'Yang, Meng'
'Li, Li-Cun'
_publ_section_title
;
 Tuning Magnetic Relaxation in a Tb-Nitronyl Nitroxide Complex by Using
 Cocrystalline Paramagnetic Complex.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11307
_journal_page_last               11313
_journal_paper_doi               10.1021/acs.inorgchem.5b01915
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'2(C41 H35 F18 N6 O14 Tb), C36 H34 Cu F12 N6 O'
_chemical_formula_sum            'C118 H104 Cu F48 N18 O40 Tb2'
_chemical_formula_weight         3707.61
_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_Hall  '-P 1'
_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                109.99(3)
_cell_angle_beta                 97.14(3)
_cell_angle_gamma                90.58(3)
_cell_formula_units_Z            1
_cell_length_a                   11.444(2)
_cell_length_b                   17.992(4)
_cell_length_c                   18.959(4)
_cell_measurement_reflns_used    8498
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8664
_cell_measurement_theta_min      1.3504
_cell_volume                     3634.2(15)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0949
_diffrn_reflns_av_sigmaI/netI    0.1614
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37469
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       elongate
_exptl_crystal_F_000             1849
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         2.475
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         17047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                11012
_reflns_number_total             17373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01915_si_004.cif
_cod_data_source_block           Cu-Tb
_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/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4346674
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 0.19098(3) 0.17491(2) 0.83795(2) 0.02683(12) Uani 1 1 d . . .
Cu1 Cu 0.5000 0.5000 0.5000 0.0384(4) Uani 1 2 d S . .
F1 F 0.3544(9) 0.6095(5) 0.3308(5) 0.124(3) Uani 1 1 d U . .
F2 F 0.2175(7) 0.5202(5) 0.2722(5) 0.104(3) Uani 1 1 d . . .
F3 F 0.3765(12) 0.5102(8) 0.2532(7) 0.175(5) Uani 1 1 d U . .
F4 F 0.2056(6) 0.2715(4) 0.3203(3) 0.074(2) Uani 1 1 d . . .
F5 F 0.2148(5) 0.2956(3) 0.4396(3) 0.0561(15) Uani 1 1 d . . .
F6 F 0.3589(5) 0.2464(3) 0.3828(4) 0.0659(18) Uani 1 1 d . . .
F7 F -0.0627(6) -0.0652(4) 0.6770(5) 0.093(3) Uani 1 1 d . . .
F8 F -0.1395(7) -0.0336(4) 0.7771(5) 0.101(3) Uani 1 1 d . . .
F9 F -0.2297(5) -0.0164(4) 0.6821(5) 0.098(3) Uani 1 1 d . . .
F10 F -0.2388(7) 0.2479(5) 0.6919(6) 0.132(4) Uani 1 1 d . . .
F11 F -0.1331(8) 0.3341(5) 0.7793(5) 0.123(4) Uani 1 1 d . . .
F12 F -0.0785(8) 0.2898(6) 0.6739(6) 0.131(4) Uani 1 1 d . . .
F13 F 0.3186(7) 0.4311(5) 0.8243(5) 0.104(3) Uani 1 1 d . . .
F14 F 0.4507(9) 0.4696(4) 0.9154(5) 0.126(4) Uani 1 1 d . . .
F15 F 0.4803(9) 0.3808(5) 0.8167(6) 0.139(4) Uani 1 1 d . . .
F16 F 0.5391(7) 0.3364(6) 1.0887(4) 0.128(4) Uani 1 1 d . . .
F17 F 0.3780(6) 0.3116(5) 1.1186(3) 0.083(2) Uani 1 1 d . . .
F18 F 0.4745(8) 0.2183(5) 1.0646(4) 0.112(3) Uani 1 1 d . . .
F19 F 0.6308(5) 0.2060(4) 0.8782(4) 0.082(2) Uani 1 1 d . . .
F20 F 0.6714(5) 0.0850(4) 0.8499(4) 0.0638(17) Uani 1 1 d . . .
F21 F 0.5961(5) 0.1272(4) 0.7630(4) 0.0675(18) Uani 1 1 d . . .
F22 F 0.3136(6) 0.0142(4) 1.0053(3) 0.0738(19) Uani 1 1 d . . .
F23 F 0.4148(6) -0.0664(4) 0.9305(4) 0.0746(19) Uani 1 1 d . . .
F24 F 0.2296(6) -0.0674(4) 0.9006(4) 0.0750(19) Uani 1 1 d . . .
O1 O 1.0117(6) 0.3897(5) 0.3712(5) 0.068(2) Uani 1 1 d . . .
O2 O 0.6189(5) 0.4253(4) 0.4062(4) 0.0474(16) Uani 1 1 d . . .
O3 O 0.4213(5) 0.5396(4) 0.4242(3) 0.0423(15) Uani 1 1 d . . .
O4 O 0.4017(5) 0.4033(4) 0.4626(3) 0.0410(14) Uani 1 1 d . . .
O5 O 0.8971(9) 0.0881(6) 0.4969(7) 0.113(4) Uani 1 1 d . . .
O6 O 0.7259(9) 0.1107(5) 0.5255(6) 0.090(3) Uani 1 1 d . . .
O7B O 0.5110(10) 0.0323(6) 0.5768(6) 0.116(4) Uani 0.60 1 d P A 2
O8 O 0.1958(5) 0.1209(3) 0.7068(3) 0.0361(13) Uani 1 1 d . A .
O9 O 0.0372(5) 0.0750(3) 0.7840(3) 0.0338(13) Uani 1 1 d . . .
O10 O 0.0371(5) 0.2321(3) 0.7835(3) 0.0343(13) Uani 1 1 d . . .
O11 O 0.2768(5) 0.2981(3) 0.8465(3) 0.0369(13) Uani 1 1 d . . .
O12 O 0.2970(5) 0.2329(3) 0.9626(3) 0.0349(13) Uani 1 1 d . . .
O13 O 0.2426(5) 0.0706(3) 0.8803(3) 0.0353(13) Uani 1 1 d . . .
O14 O 0.3926(5) 0.1528(3) 0.8228(3) 0.0338(13) Uani 1 1 d . . .
O15 O 0.4779(9) -0.2353(5) 0.7525(5) 0.089(3) Uani 1 1 d . . .
O16 O 0.2894(9) -0.2320(5) 0.7617(5) 0.084(3) Uani 1 1 d . . .
O17 O 0.0462(5) 0.2125(3) 0.9211(3) 0.0313(12) Uani 1 1 d . . .
O18 O 0.1093(6) 0.3641(4) 1.1751(3) 0.0542(18) Uani 1 1 d . . .
O19 O 0.1527(7) 0.5845(4) 0.9122(4) 0.068(2) Uani 1 1 d . . .
O20 O 0.2705(8) 0.6296(4) 1.0172(5) 0.076(2) Uani 1 1 d . . .
N1 N 0.9078(7) 0.4131(5) 0.3710(5) 0.0473(19) Uani 1 1 d . . .
N2 N 0.7235(6) 0.4317(4) 0.3883(4) 0.0380(16) Uani 1 1 d . . .
N3 N 0.8125(10) 0.1277(5) 0.5029(5) 0.063(3) Uani 1 1 d . . .
N4 N 0.4191(7) 0.0703(5) 0.5971(5) 0.053(2) Uani 1 1 d . . .
N5 N 0.2746(6) 0.1109(4) 0.6591(4) 0.0314(15) Uani 1 1 d . . .
N6 N 0.3805(11) -0.2067(6) 0.7481(5) 0.067(3) Uani 1 1 d . . .
N7 N 0.0807(6) 0.3055(4) 1.1142(4) 0.0362(16) Uani 1 1 d . . .
N8 N 0.0479(6) 0.2356(4) 0.9933(4) 0.0345(16) Uani 1 1 d . . .
N9 N 0.2008(8) 0.5801(5) 0.9714(5) 0.050(2) Uani 1 1 d . . .
C1 C 0.8146(8) 0.3223(5) 0.4271(5) 0.0372(19) Uani 1 1 d . . .
C2 C 0.9108(8) 0.2762(6) 0.4229(6) 0.051(2) Uani 1 1 d . . .
H2 H 0.9759 0.2876 0.4026 0.061 Uiso 1 1 calc R . .
C3 C 0.9104(10) 0.2131(6) 0.4487(6) 0.061(3) Uani 1 1 d . . .
H3 H 0.9752 0.1820 0.4460 0.073 Uiso 1 1 calc R . .
C4 C 0.8142(9) 0.1964(6) 0.4784(5) 0.048(2) Uani 1 1 d . . .
C5 C 0.7222(10) 0.2427(6) 0.4855(7) 0.063(3) Uani 1 1 d . . .
H5 H 0.6597 0.2324 0.5085 0.075 Uiso 1 1 calc R . .
C6 C 0.7186(10) 0.3056(6) 0.4591(7) 0.062(3) Uani 1 1 d . . .
H6 H 0.6532 0.3362 0.4626 0.074 Uiso 1 1 calc R . .
C7 C 0.8140(7) 0.3877(5) 0.3977(5) 0.0344(18) Uani 1 1 d . . .
C8 C 0.7437(8) 0.4797(5) 0.3390(5) 0.041(2) Uani 1 1 d . . .
C9 C 0.9355(10) 0.5544(6) 0.4189(7) 0.068(3) Uani 1 1 d . . .
H9A H 0.8979 0.5578 0.4623 0.102 Uiso 1 1 calc R . .
H9B H 0.9271 0.6027 0.4083 0.102 Uiso 1 1 calc R . .
H9C H 1.0178 0.5462 0.4290 0.102 Uiso 1 1 calc R . .
C10 C 0.6850(9) 0.5587(5) 0.3648(6) 0.053(3) Uani 1 1 d . . .
H10A H 0.6013 0.5491 0.3601 0.080 Uiso 1 1 calc R . .
H10B H 0.7018 0.5889 0.3339 0.080 Uiso 1 1 calc R . .
H10C H 0.7151 0.5878 0.4168 0.080 Uiso 1 1 calc R . .
C11 C 0.6864(10) 0.4294(6) 0.2605(6) 0.059(3) Uani 1 1 d . . .
H11A H 0.7162 0.3775 0.2471 0.088 Uiso 1 1 calc R . .
H11B H 0.7040 0.4534 0.2246 0.088 Uiso 1 1 calc R . .
H11C H 0.6025 0.4255 0.2598 0.088 Uiso 1 1 calc R . .
C12 C 0.8786(8) 0.4857(6) 0.3512(6) 0.045(2) Uani 1 1 d . . .
C13 C 0.9356(11) 0.4826(8) 0.2815(7) 0.075(4) Uani 1 1 d . . .
H13A H 1.0190 0.4777 0.2913 0.113 Uiso 1 1 calc R . .
H13B H 0.9217 0.5304 0.2707 0.113 Uiso 1 1 calc R . .
H13C H 0.9019 0.4379 0.2389 0.113 Uiso 1 1 calc R . .
C14 C 0.3073(12) 0.5426(8) 0.3170(8) 0.080(4) Uani 1 1 d . . .
C15 C 0.3484(8) 0.4995(5) 0.3696(5) 0.039(2) Uani 1 1 d . . .
C16 C 0.2997(8) 0.4222(5) 0.3538(5) 0.043(2) Uani 1 1 d . . .
H16 H 0.2449 0.3993 0.3109 0.052 Uiso 1 1 calc R . .
C17 C 0.3323(7) 0.3804(5) 0.4012(5) 0.0355(19) Uani 1 1 d . . .
C18 C 0.2764(8) 0.2979(6) 0.3848(5) 0.043(2) Uani 1 1 d . . .
C19 C 0.3585(8) -0.0109(5) 0.6723(5) 0.0358(19) Uani 1 1 d . . .
C20 C 0.4665(8) -0.0460(5) 0.6783(5) 0.043(2) Uani 1 1 d . A .
H20 H 0.5329 -0.0265 0.6651 0.052 Uiso 1 1 calc R . .
C21 C 0.4746(10) -0.1096(6) 0.7040(6) 0.055(3) Uani 1 1 d . . .
H21 H 0.5463 -0.1324 0.7088 0.066 Uiso 1 1 calc R A .
C22 C 0.3752(10) -0.1386(5) 0.7224(5) 0.048(2) Uani 1 1 d . A .
C23 C 0.2693(9) -0.1042(6) 0.7177(5) 0.047(2) Uani 1 1 d . . .
H23 H 0.2035 -0.1243 0.7309 0.057 Uiso 1 1 calc R A .
C24 C 0.2597(8) -0.0398(5) 0.6937(5) 0.039(2) Uani 1 1 d . A .
H24 H 0.1882 -0.0160 0.6917 0.047 Uiso 1 1 calc R . .
C25 C 0.3510(8) 0.0558(5) 0.6451(5) 0.0369(19) Uani 1 1 d . A .
C26 C 0.2749(9) 0.1605(7) 0.6106(6) 0.056(3) Uani 1 1 d . A .
C27 C 0.3853(11) 0.1427(7) 0.5784(8) 0.075(4) Uani 1 1 d . A .
C28 C 0.2243(12) 0.2353(7) 0.6386(7) 0.081(4) Uani 1 1 d U . .
H28A H 0.1441 0.2273 0.6457 0.121 Uiso 1 1 calc R A .
H28B H 0.2260 0.2622 0.6029 0.121 Uiso 1 1 calc R . .
H28C H 0.2686 0.2667 0.6861 0.121 Uiso 1 1 calc R . .
C29 C 0.1800(14) 0.1093(9) 0.5369(8) 0.106(5) Uani 1 1 d U . .
H29A H 0.2216 0.0828 0.4951 0.159 Uiso 1 1 calc R A .
H29B H 0.1266 0.1444 0.5231 0.159 Uiso 1 1 calc R . .
H29C H 0.1363 0.0707 0.5494 0.159 Uiso 1 1 calc R . .
C30 C 0.4769(15) 0.2152(10) 0.6466(10) 0.122(6) Uani 1 1 d U . .
H30A H 0.4333 0.2443 0.6864 0.184 Uiso 1 1 calc R A .
H30B H 0.5077 0.2506 0.6244 0.184 Uiso 1 1 calc R . .
H30C H 0.5408 0.1913 0.6670 0.184 Uiso 1 1 calc R . .
C31 C 0.4154(14) 0.1457(10) 0.5108(9) 0.107(5) Uani 1 1 d U . .
H31A H 0.4923 0.1260 0.5039 0.161 Uiso 1 1 calc R A .
H31B H 0.4158 0.1994 0.5120 0.161 Uiso 1 1 calc R . .
H31C H 0.3588 0.1136 0.4695 0.161 Uiso 1 1 calc R . .
C32 C -0.1230(8) -0.0125(6) 0.7199(7) 0.056(3) Uani 1 1 d . . .
C33 C -0.0615(7) 0.0712(5) 0.7445(5) 0.038(2) Uani 1 1 d . . .
C34 C -0.1160(8) 0.1300(6) 0.7253(5) 0.044(2) Uani 1 1 d . . .
H34 H -0.1906 0.1188 0.6972 0.053 Uiso 1 1 calc R . .
C35 C -0.0642(7) 0.2063(5) 0.7463(4) 0.0363(19) Uani 1 1 d . . .
C36 C -0.1310(9) 0.2681(7) 0.7237(7) 0.058(3) Uani 1 1 d . . .
C37 C 0.4051(10) 0.4065(6) 0.8622(7) 0.056(3) Uani 1 1 d . . .
C38 C 0.3617(8) 0.3421(5) 0.8898(5) 0.038(2) Uani 1 1 d . . .
C39 C 0.4185(8) 0.3390(5) 0.9569(5) 0.043(2) Uani 1 1 d . . .
H39 H 0.4835 0.3736 0.9817 0.052 Uiso 1 1 calc R . .
C40 C 0.3810(7) 0.2852(5) 0.9886(5) 0.0373(19) Uani 1 1 d . . .
C41 C 0.4478(9) 0.2873(6) 1.0666(6) 0.050(2) Uani 1 1 d . . .
C42 C 0.3256(9) -0.0190(6) 0.9331(6) 0.048(2) Uani 1 1 d . . .
C43 C 0.3398(7) 0.0413(5) 0.8947(4) 0.0339(18) Uani 1 1 d . . .
C44 C 0.4523(7) 0.0605(5) 0.8820(5) 0.0367(19) Uani 1 1 d . . .
H44 H 0.5172 0.0362 0.8971 0.044 Uiso 1 1 calc R . .
C45 C 0.4678(7) 0.1157(5) 0.8471(5) 0.0357(19) Uani 1 1 d . . .
C46 C 0.5926(8) 0.1323(6) 0.8344(6) 0.046(2) Uani 1 1 d . . .
C47 C 0.1180(7) 0.3762(5) 1.0239(4) 0.0334(18) Uani 1 1 d . . .
C48 C 0.1936(8) 0.4375(5) 1.0761(5) 0.041(2) Uani 1 1 d . . .
H48 H 0.2255 0.4338 1.1223 0.050 Uiso 1 1 calc R . .
C49 C 0.2205(8) 0.5036(5) 1.0583(5) 0.041(2) Uani 1 1 d . . .
H49 H 0.2710 0.5445 1.0923 0.049 Uiso 1 1 calc R . .
C50 C 0.1722(8) 0.5085(5) 0.9898(5) 0.041(2) Uani 1 1 d . . .
C51 C 0.0993(8) 0.4491(5) 0.9379(5) 0.039(2) Uani 1 1 d . . .
H51 H 0.0688 0.4531 0.8916 0.046 Uiso 1 1 calc R . .
C52 C 0.0714(7) 0.3826(5) 0.9554(4) 0.0355(19) Uani 1 1 d . . .
H52 H 0.0210 0.3421 0.9208 0.043 Uiso 1 1 calc R . .
C53 C 0.0844(7) 0.3074(5) 1.0435(4) 0.0337(18) Uani 1 1 d . . .
C54 C -0.0092(7) 0.1864(5) 1.0304(5) 0.0336(18) Uani 1 1 d . . .
C55 C 0.0506(8) 0.2243(5) 1.1130(5) 0.039(2) Uani 1 1 d . . .
C56 C 0.0105(11) 0.0991(5) 0.9912(6) 0.060(3) Uani 1 1 d . . .
H56A H -0.0320 0.0812 0.9408 0.090 Uiso 1 1 calc R . .
H56B H -0.0174 0.0688 1.0193 0.090 Uiso 1 1 calc R . .
H56C H 0.0931 0.0923 0.9886 0.090 Uiso 1 1 calc R . .
C57 C -0.1424(8) 0.2022(6) 1.0198(6) 0.048(2) Uani 1 1 d . . .
H57A H -0.1549 0.2549 1.0520 0.073 Uiso 1 1 calc R . .
H57B H -0.1875 0.1647 1.0328 0.073 Uiso 1 1 calc R . .
H57C H -0.1672 0.1968 0.9679 0.073 Uiso 1 1 calc R . .
C58 C 0.1668(9) 0.1898(7) 1.1277(5) 0.058(3) Uani 1 1 d . . .
H58A H 0.2045 0.1747 1.0828 0.087 Uiso 1 1 calc R . .
H58B H 0.1532 0.1440 1.1414 0.087 Uiso 1 1 calc R . .
H58C H 0.2166 0.2286 1.1683 0.087 Uiso 1 1 calc R . .
C59 C -0.0254(9) 0.2291(6) 1.1748(5) 0.056(3) Uani 1 1 d . . .
H59A H 0.0179 0.2583 1.2234 0.084 Uiso 1 1 calc R . .
H59B H -0.0463 0.1766 1.1730 0.084 Uiso 1 1 calc R . .
H59C H -0.0958 0.2555 1.1669 0.084 Uiso 1 1 calc R . .
O7A O 0.5110(10) 0.0323(6) 0.5768(6) 0.116(4) Uani 0.40 1 d P A 1
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
O13 Tb1 O8 103.6(2) . .
O13 Tb1 O10 145.6(2) . .
O8 Tb1 O10 74.83(18) . .
O13 Tb1 O11 137.41(19) . .
O8 Tb1 O11 92.7(2) . .
O10 Tb1 O11 76.5(2) . .
O13 Tb1 O9 73.42(19) . .
O8 Tb1 O9 71.4(2) . .
O10 Tb1 O9 73.6(2) . .
O11 Tb1 O9 148.9(2) . .
O13 Tb1 O17 91.43(19) . .
O8 Tb1 O17 137.53(18) . .
O10 Tb1 O17 70.86(19) . .
O11 Tb1 O17 102.72(19) . .
O9 Tb1 O17 75.46(18) . .
O13 Tb1 O14 72.8(2) . .
O8 Tb1 O14 74.11(19) . .
O10 Tb1 O14 135.8(2) . .
O11 Tb1 O14 74.33(19) . .
O9 Tb1 O14 123.41(18) . .
O17 Tb1 O14 148.09(18) . .
O13 Tb1 O12 73.23(19) . .
O8 Tb1 O12 148.4(2) . .
O10 Tb1 O12 125.75(18) . .
O11 Tb1 O12 72.6(2) . .
O9 Tb1 O12 133.5(2) . .
O17 Tb1 O12 73.92(18) . .
O14 Tb1 O12 74.97(19) . .
O4 Cu1 O4 179.997(2) . 2_666
O4 Cu1 O3 87.3(2) . 2_666
O4 Cu1 O3 92.7(2) 2_666 2_666
O4 Cu1 O3 92.7(2) . .
O4 Cu1 O3 87.3(2) 2_666 .
O3 Cu1 O3 179.999(1) 2_666 .
O4 Cu1 O2 83.0(2) . .
O4 Cu1 O2 97.0(2) 2_666 .
O3 Cu1 O2 92.0(2) 2_666 .
O3 Cu1 O2 88.0(2) . .
O4 Cu1 O2 97.0(2) . 2_666
O4 Cu1 O2 83.0(2) 2_666 2_666
O3 Cu1 O2 88.0(2) 2_666 2_666
O3 Cu1 O2 92.0(2) . 2_666
O2 Cu1 O2 179.999(1) . 2_666
N2 O2 Cu1 138.0(5) . .
C15 O3 Cu1 124.1(6) . .
C17 O4 Cu1 125.0(6) . .
N5 O8 Tb1 138.0(5) . .
C33 O9 Tb1 133.6(6) . .
C35 O10 Tb1 133.9(5) . .
C38 O11 Tb1 133.0(6) . .
C40 O12 Tb1 131.3(5) . .
C43 O13 Tb1 134.3(6) . .
C45 O14 Tb1 133.8(6) . .
N8 O17 Tb1 134.9(5) . .
O1 N1 C7 128.2(8) . .
O1 N1 C12 120.5(8) . .
C7 N1 C12 110.6(7) . .
O2 N2 C7 125.5(7) . .
O2 N2 C8 119.8(7) . .
C7 N2 C8 113.6(7) . .
O5 N3 O6 122.1(11) . .
O5 N3 C4 118.1(11) . .
O6 N3 C4 119.7(10) . .
O7B N4 C25 123.8(9) . .
O7B N4 C27 123.2(8) . .
C25 N4 C27 112.4(7) . .
C25 N5 O8 126.1(7) . .
C25 N5 C26 113.5(7) . .
O8 N5 C26 120.2(6) . .
O16 N6 O15 125.2(11) . .
O16 N6 C22 118.4(11) . .
O15 N6 C22 116.4(11) . .
O18 N7 C53 124.6(8) . .
O18 N7 C55 123.1(7) . .
C53 N7 C55 112.0(7) . .
O17 N8 C53 126.8(7) . .
O17 N8 C54 121.7(6) . .
C53 N8 C54 111.0(7) . .
O20 N9 O19 125.2(9) . .
O20 N9 C50 116.9(9) . .
O19 N9 C50 117.9(8) . .
C2 C1 C6 119.4(9) . .
C2 C1 C7 119.7(8) . .
C6 C1 C7 120.8(8) . .
C1 C2 C3 119.9(10) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C4 C3 C2 119.9(10) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.6(10) . .
C5 C4 N3 119.8(10) . .
C3 C4 N3 119.6(10) . .
C4 C5 C6 121.0(10) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 119.1(10) . .
C5 C6 H6 120.5 . .
C1 C6 H6 120.5 . .
N2 C7 N1 106.9(8) . .
N2 C7 C1 127.8(8) . .
N1 C7 C1 125.3(8) . .
N2 C8 C11 104.8(7) . .
N2 C8 C10 111.2(8) . .
C11 C8 C10 109.7(8) . .
N2 C8 C12 99.0(7) . .
C11 C8 C12 115.9(8) . .
C10 C8 C12 115.2(8) . .
C12 C9 H9A 109.5 . .
C12 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C12 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 C9 104.7(8) . .
N1 C12 C8 102.3(7) . .
C9 C12 C8 115.8(8) . .
N1 C12 C13 109.0(8) . .
C9 C12 C13 109.2(9) . .
C8 C12 C13 114.9(9) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
F2 C14 F1 120.6(11) . .
F2 C14 F3 88.8(11) . .
F1 C14 F3 89.8(12) . .
F2 C14 C15 120.9(11) . .
F1 C14 C15 117.0(9) . .
F3 C14 C15 103.7(11) . .
O3 C15 C16 128.5(8) . .
O3 C15 C14 113.2(9) . .
C16 C15 C14 118.3(8) . .
C17 C16 C15 120.9(8) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
O4 C17 C16 127.8(9) . .
O4 C17 C18 111.7(8) . .
C16 C17 C18 120.4(7) . .
F4 C18 F6 107.9(8) . .
F4 C18 F5 107.7(8) . .
F6 C18 F5 105.4(8) . .
F4 C18 C17 113.2(8) . .
F6 C18 C17 110.5(8) . .
F5 C18 C17 111.8(7) . .
C24 C19 C20 119.3(8) . .
C24 C19 C25 120.9(8) . .
C20 C19 C25 119.8(8) . .
C21 C20 C19 120.2(9) . .
C21 C20 H20 119.9 . .
C19 C20 H20 119.9 . .
C22 C21 C20 119.4(9) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C23 C22 C21 121.0(9) . .
C23 C22 N6 118.4(10) . .
C21 C22 N6 120.6(10) . .
C22 C23 C24 120.7(9) . .
C22 C23 H23 119.7 . .
C24 C23 H23 119.7 . .
C23 C24 C19 119.4(8) . .
C23 C24 H24 120.3 . .
C19 C24 H24 120.3 . .
N5 C25 N4 106.7(8) . .
N5 C25 C19 127.1(8) . .
N4 C25 C19 126.1(8) . .
C28 C26 C27 128.5(11) . .
C28 C26 N5 115.4(8) . .
C27 C26 N5 103.2(8) . .
C28 C26 C29 103.9(10) . .
C27 C26 C29 100.2(10) . .
N5 C26 C29 101.4(9) . .
C31 C27 C26 129.8(13) . .
C31 C27 N4 116.1(10) . .
C26 C27 N4 101.8(8) . .
C31 C27 C30 103.9(12) . .
C26 C27 C30 99.0(10) . .
N4 C27 C30 101.6(11) . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C31 H31A 109.5 . .
C27 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C27 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
F7 C32 F8 108.1(10) . .
F7 C32 F9 107.6(9) . .
F8 C32 F9 105.0(10) . .
F7 C32 C33 111.2(9) . .
F8 C32 C33 112.7(9) . .
F9 C32 C33 111.9(9) . .
O9 C33 C34 128.4(8) . .
O9 C33 C32 111.0(8) . .
C34 C33 C32 120.6(8) . .
C33 C34 C35 122.6(8) . .
C33 C34 H34 118.7 . .
C35 C34 H34 118.7 . .
O10 C35 C34 127.6(8) . .
O10 C35 C36 113.1(8) . .
C34 C35 C36 119.2(8) . .
F11 C36 F10 106.9(10) . .
F11 C36 F12 103.1(11) . .
F10 C36 F12 104.9(10) . .
F11 C36 C35 113.3(9) . .
F10 C36 C35 116.2(10) . .
F12 C36 C35 111.4(9) . .
F15 C37 F14 108.2(11) . .
F15 C37 F13 105.9(11) . .
F14 C37 F13 104.8(10) . .
F15 C37 C38 111.2(9) . .
F14 C37 C38 114.4(10) . .
F13 C37 C38 111.9(9) . .
O11 C38 C39 128.5(9) . .
O11 C38 C37 114.1(8) . .
C39 C38 C37 117.4(9) . .
C38 C39 C40 121.4(8) . .
C38 C39 H39 119.3 . .
C40 C39 H39 119.3 . .
O12 C40 C39 128.3(8) . .
O12 C40 C41 113.4(8) . .
C39 C40 C41 118.3(8) . .
F18 C41 F16 111.7(10) . .
F18 C41 F17 105.8(10) . .
F16 C41 F17 106.5(9) . .
F18 C41 C40 111.1(8) . .
F16 C41 C40 112.1(9) . .
F17 C41 C40 109.4(8) . .
F22 C42 F23 106.2(8) . .
F22 C42 F24 106.4(9) . .
F23 C42 F24 105.3(8) . .
F22 C42 C43 112.7(8) . .
F23 C42 C43 114.4(8) . .
F24 C42 C43 111.3(7) . .
O13 C43 C44 128.1(8) . .
O13 C43 C42 112.5(8) . .
C44 C43 C42 119.4(8) . .
C45 C44 C43 120.5(7) . .
C45 C44 H44 119.7 . .
C43 C44 H44 119.7 . .
O14 C45 C44 128.6(8) . .
O14 C45 C46 114.2(8) . .
C44 C45 C46 117.2(7) . .
F20 C46 F21 107.0(8) . .
F20 C46 F19 106.4(8) . .
F21 C46 F19 107.0(9) . .
F20 C46 C45 115.0(8) . .
F21 C46 C45 111.1(7) . .
F19 C46 C45 109.9(8) . .
C52 C47 C48 119.6(8) . .
C52 C47 C53 120.4(8) . .
C48 C47 C53 120.0(8) . .
C49 C48 C47 119.4(8) . .
C49 C48 H48 120.3 . .
C47 C48 H48 120.3 . .
C50 C49 C48 119.6(8) . .
C50 C49 H49 120.2 . .
C48 C49 H49 120.2 . .
C51 C50 C49 121.9(9) . .
C51 C50 N9 118.9(9) . .
C49 C50 N9 119.2(8) . .
C50 C51 C52 119.0(8) . .
C50 C51 H51 120.5 . .
C52 C51 H51 120.5 . .
C47 C52 C51 120.6(8) . .
C47 C52 H52 119.7 . .
C51 C52 H52 119.7 . .
N8 C53 N7 108.2(8) . .
N8 C53 C47 125.1(7) . .
N7 C53 C47 126.7(7) . .
N8 C54 C56 110.1(7) . .
N8 C54 C55 101.0(6) . .
C56 C54 C55 116.2(7) . .
N8 C54 C57 104.4(7) . .
C56 C54 C57 110.6(8) . .
C55 C54 C57 113.3(7) . .
N7 C55 C58 105.8(8) . .
N7 C55 C59 109.7(7) . .
C58 C55 C59 110.7(8) . .
N7 C55 C54 100.0(7) . .
C58 C55 C54 112.9(7) . .
C59 C55 C54 116.6(8) . .
C54 C56 H56A 109.5 . .
C54 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C54 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C54 C57 H57A 109.5 . .
C54 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C54 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C55 C59 H59A 109.5 . .
C55 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C55 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O13 2.334(6) .
Tb1 O8 2.347(5) .
Tb1 O10 2.353(5) .
Tb1 O11 2.361(6) .
Tb1 O9 2.368(5) .
Tb1 O17 2.373(5) .
Tb1 O14 2.381(5) .
Tb1 O12 2.392(5) .
Cu1 O4 1.927(6) .
Cu1 O4 1.927(6) 2_666
Cu1 O3 1.943(6) 2_666
Cu1 O3 1.943(6) .
Cu1 O2 2.413(6) .
Cu1 O2 2.413(6) 2_666
F1 C14 1.243(13) .
F2 C14 1.217(12) .
F3 C14 1.481(18) .
F4 C18 1.313(10) .
F5 C18 1.338(11) .
F6 C18 1.325(10) .
F7 C32 1.290(11) .
F8 C32 1.297(14) .
F9 C32 1.325(11) .
F10 C36 1.294(12) .
F11 C36 1.293(12) .
F12 C36 1.340(14) .
F13 C37 1.320(13) .
F14 C37 1.286(12) .
F15 C37 1.272(12) .
F16 C41 1.292(12) .
F17 C41 1.309(12) .
F18 C41 1.270(11) .
F19 C46 1.336(11) .
F20 C46 1.321(10) .
F21 C46 1.330(11) .
F22 C42 1.319(11) .
F23 C42 1.332(10) .
F24 C42 1.339(11) .
O1 N1 1.265(9) .
O2 N2 1.299(9) .
O3 C15 1.246(10) .
O4 C17 1.261(9) .
O5 N3 1.201(12) .
O6 N3 1.203(12) .
O7B N4 1.287(10) .
O8 N5 1.326(8) .
O9 C33 1.263(9) .
O10 C35 1.272(10) .
O11 C38 1.259(10) .
O12 C40 1.264(10) .
O13 C43 1.275(9) .
O14 C45 1.234(9) .
O15 N6 1.238(12) .
O16 N6 1.224(13) .
O17 N8 1.285(8) .
O18 N7 1.272(8) .
O19 N9 1.216(10) .
O20 N9 1.212(10) .
N1 C7 1.380(11) .
N1 C12 1.507(12) .
N2 C7 1.342(10) .
N2 C8 1.508(11) .
N3 C4 1.463(12) .
N4 C25 1.357(11) .
N4 C27 1.503(13) .
N5 C25 1.309(10) .
N5 C26 1.485(11) .
N6 C22 1.465(13) .
N7 C53 1.358(10) .
N7 C55 1.491(11) .
N8 C53 1.341(10) .
N8 C54 1.494(10) .
N9 C50 1.488(12) .
C1 C2 1.379(12) .
C1 C6 1.396(13) .
C1 C7 1.463(12) .
C2 C3 1.382(14) .
C2 H2 0.9300 .
C3 C4 1.371(14) .
C3 H3 0.9300 .
C4 C5 1.341(13) .
C5 C6 1.383(14) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C8 C11 1.513(12) .
C8 C10 1.528(12) .
C8 C12 1.529(13) .
C9 C12 1.513(14) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.529(13) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.495(13) .
C15 C16 1.411(12) .
C16 C17 1.378(12) .
C16 H16 0.9300 .
C17 C18 1.524(13) .
C19 C24 1.400(12) .
C19 C20 1.403(12) .
C19 C25 1.458(12) .
C20 C21 1.389(13) .
C20 H20 0.9300 .
C21 C22 1.377(14) .
C21 H21 0.9300 .
C22 C23 1.374(14) .
C23 C24 1.382(12) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C26 C28 1.426(13) .
C26 C27 1.461(13) .
C26 C29 1.645(17) .
C27 C31 1.387(16) .
C27 C30 1.72(2) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.550(13) .
C33 C34 1.364(12) .
C34 C35 1.394(12) .
C34 H34 0.9300 .
C35 C36 1.506(12) .
C37 C38 1.526(13) .
C38 C39 1.375(13) .
C39 C40 1.391(12) .
C39 H39 0.9300 .
C40 C41 1.566(12) .
C42 C43 1.516(12) .
C43 C44 1.400(12) .
C44 C45 1.389(12) .
C44 H44 0.9300 .
C45 C46 1.520(12) .
C47 C52 1.384(11) .
C47 C48 1.403(11) .
C47 C53 1.469(12) .
C48 C49 1.384(12) .
C48 H48 0.9300 .
C49 C50 1.378(13) .
C49 H49 0.9300 .
C50 C51 1.365(12) .
C51 C52 1.390(11) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C54 C56 1.524(12) .
C54 C55 1.542(11) .
C54 C57 1.555(12) .
C55 C58 1.508(13) .
C55 C59 1.524(12) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 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
O4 Cu1 O2 N2 -168.1(8) .
O4 Cu1 O2 N2 11.9(8) 2_666
O3 Cu1 O2 N2 -81.1(8) 2_666
O3 Cu1 O2 N2 98.9(8) .
O2 Cu1 O2 N2 -39(14) 2_666
O4 Cu1 O3 C15 -9.0(7) .
O4 Cu1 O3 C15 171.0(7) 2_666
O3 Cu1 O3 C15 56(27) 2_666
O2 Cu1 O3 C15 73.9(7) .
O2 Cu1 O3 C15 -106.1(7) 2_666
O4 Cu1 O4 C17 -6(10) 2_666
O3 Cu1 O4 C17 -169.2(7) 2_666
O3 Cu1 O4 C17 10.8(7) .
O2 Cu1 O4 C17 -76.9(7) .
O2 Cu1 O4 C17 103.1(7) 2_666
O13 Tb1 O8 N5 -85.9(7) .
O10 Tb1 O8 N5 129.7(7) .
O11 Tb1 O8 N5 54.4(7) .
O9 Tb1 O8 N5 -152.9(7) .
O17 Tb1 O8 N5 166.6(6) .
O14 Tb1 O8 N5 -18.4(7) .
O12 Tb1 O8 N5 -5.9(9) .
O13 Tb1 O9 C33 174.8(8) .
O8 Tb1 O9 C33 -74.2(7) .
O10 Tb1 O9 C33 4.9(7) .
O11 Tb1 O9 C33 -11.8(9) .
O17 Tb1 O9 C33 78.8(7) .
O14 Tb1 O9 C33 -129.6(7) .
O12 Tb1 O9 C33 129.0(7) .
O13 Tb1 O10 C35 -18.8(8) .
O8 Tb1 O10 C35 73.1(7) .
O11 Tb1 O10 C35 169.7(7) .
O9 Tb1 O10 C35 -1.5(7) .
O17 Tb1 O10 C35 -81.5(7) .
O14 Tb1 O10 C35 119.9(7) .
O12 Tb1 O10 C35 -133.8(7) .
O13 Tb1 O11 C38 -17.4(9) .
O8 Tb1 O11 C38 -130.8(7) .
O10 Tb1 O11 C38 155.5(7) .
O9 Tb1 O11 C38 171.9(6) .
O17 Tb1 O11 C38 89.1(7) .
O14 Tb1 O11 C38 -58.1(7) .
O12 Tb1 O11 C38 20.7(7) .
O13 Tb1 O12 C40 132.2(7) .
O8 Tb1 O12 C40 43.5(8) .
O10 Tb1 O12 C40 -80.1(7) .
O11 Tb1 O12 C40 -21.9(7) .
O9 Tb1 O12 C40 178.1(6) .
O17 Tb1 O12 C40 -131.2(7) .
O14 Tb1 O12 C40 56.0(7) .
O8 Tb1 O13 C43 79.4(7) .
O10 Tb1 O13 C43 162.3(6) .
O11 Tb1 O13 C43 -30.0(8) .
O9 Tb1 O13 C43 145.0(7) .
O17 Tb1 O13 C43 -140.6(7) .
O14 Tb1 O13 C43 11.1(7) .
O12 Tb1 O13 C43 -67.9(7) .
O13 Tb1 O14 C45 -14.5(7) .
O8 Tb1 O14 C45 -124.5(7) .
O10 Tb1 O14 C45 -171.5(6) .
O11 Tb1 O14 C45 138.0(7) .
O9 Tb1 O14 C45 -70.3(7) .
O17 Tb1 O14 C45 49.0(9) .
O12 Tb1 O14 C45 62.3(7) .
O13 Tb1 O17 N8 60.6(7) .
O8 Tb1 O17 N8 172.6(6) .
O10 Tb1 O17 N8 -149.5(7) .
O11 Tb1 O17 N8 -78.9(7) .
O9 Tb1 O17 N8 133.1(7) .
O14 Tb1 O17 N8 1.8(9) .
O12 Tb1 O17 N8 -11.5(6) .
Cu1 O2 N2 C7 109.3(9) .
Cu1 O2 N2 C8 -83.7(10) .
Tb1 O8 N5 C25 78.8(10) .
Tb1 O8 N5 C26 -106.7(9) .
Tb1 O17 N8 C53 75.6(10) .
Tb1 O17 N8 C54 -113.6(7) .
C6 C1 C2 C3 1.3(15) .
C7 C1 C2 C3 -178.2(9) .
C1 C2 C3 C4 0.1(16) .
C2 C3 C4 C5 -2.7(16) .
C2 C3 C4 N3 177.6(9) .
O5 N3 C4 C5 -178.9(11) .
O6 N3 C4 C5 4.0(16) .
O5 N3 C4 C3 0.7(15) .
O6 N3 C4 C3 -176.4(11) .
C3 C4 C5 C6 3.8(17) .
N3 C4 C5 C6 -176.5(10) .
C4 C5 C6 C1 -2.3(18) .
C2 C1 C6 C5 -0.3(16) .
C7 C1 C6 C5 179.3(10) .
O2 N2 C7 N1 179.6(8) .
C8 N2 C7 N1 12.0(10) .
O2 N2 C7 C1 2.2(14) .
C8 N2 C7 C1 -165.4(8) .
O1 N1 C7 N2 177.4(9) .
C12 N1 C7 N2 7.1(10) .
O1 N1 C7 C1 -5.1(15) .
C12 N1 C7 C1 -175.4(8) .
C2 C1 C7 N2 170.7(9) .
C6 C1 C7 N2 -8.8(14) .
C2 C1 C7 N1 -6.2(13) .
C6 C1 C7 N1 174.3(10) .
O2 N2 C8 C11 -73.3(10) .
C7 N2 C8 C11 95.1(9) .
O2 N2 C8 C10 45.1(11) .
C7 N2 C8 C10 -146.5(8) .
O2 N2 C8 C12 166.8(7) .
C7 N2 C8 C12 -24.8(9) .
O1 N1 C12 C9 -72.2(11) .
C7 N1 C12 C9 99.0(9) .
O1 N1 C12 C8 166.6(8) .
C7 N1 C12 C8 -22.2(10) .
O1 N1 C12 C13 44.6(12) .
C7 N1 C12 C13 -144.2(9) .
N2 C8 C12 N1 25.7(8) .
C11 C8 C12 N1 -85.6(9) .
C10 C8 C12 N1 144.4(8) .
N2 C8 C12 C9 -87.5(9) .
C11 C8 C12 C9 161.2(9) .
C10 C8 C12 C9 31.2(13) .
N2 C8 C12 C13 143.7(8) .
C11 C8 C12 C13 32.4(12) .
C10 C8 C12 C13 -97.7(10) .
Cu1 O3 C15 C16 5.9(13) .
Cu1 O3 C15 C14 -176.1(8) .
F2 C14 C15 O3 -162.2(13) .
F1 C14 C15 O3 4.1(19) .
F3 C14 C15 O3 100.9(11) .
F2 C14 C15 C16 16(2) .
F1 C14 C15 C16 -177.7(12) .
F3 C14 C15 C16 -80.9(12) .
O3 C15 C16 C17 -0.7(15) .
C14 C15 C16 C17 -178.6(10) .
Cu1 O4 C17 C16 -9.5(13) .
Cu1 O4 C17 C18 174.6(5) .
C15 C16 C17 O4 2.6(15) .
C15 C16 C17 C18 178.2(8) .
O4 C17 C18 F4 -178.5(8) .
C16 C17 C18 F4 5.2(13) .
O4 C17 C18 F6 -57.4(10) .
C16 C17 C18 F6 126.3(9) .
O4 C17 C18 F5 59.6(9) .
C16 C17 C18 F5 -116.6(9) .
C24 C19 C20 C21 1.2(13) .
C25 C19 C20 C21 -179.9(8) .
C19 C20 C21 C22 0.9(15) .
C20 C21 C22 C23 -1.8(15) .
C20 C21 C22 N6 178.7(9) .
O16 N6 C22 C23 2.7(14) .
O15 N6 C22 C23 -179.1(9) .
O16 N6 C22 C21 -177.9(10) .
O15 N6 C22 C21 0.4(14) .
C21 C22 C23 C24 0.6(15) .
N6 C22 C23 C24 -179.9(8) .
C22 C23 C24 C19 1.5(13) .
C20 C19 C24 C23 -2.4(12) .
C25 C19 C24 C23 178.7(7) .
O8 N5 C25 N4 -176.1(7) .
C26 N5 C25 N4 9.1(11) .
O8 N5 C25 C19 6.8(13) .
C26 N5 C25 C19 -168.0(9) .
O7B N4 C25 N5 173.1(10) .
C27 N4 C25 N5 0.8(12) .
O7B N4 C25 C19 -9.8(16) .
C27 N4 C25 C19 177.9(10) .
C24 C19 C25 N5 23.8(13) .
C20 C19 C25 N5 -155.1(8) .
C24 C19 C25 N4 -152.7(9) .
C20 C19 C25 N4 28.4(13) .
C25 N5 C26 C28 -160.3(10) .
O8 N5 C26 C28 24.5(14) .
C25 N5 C26 C27 -15.3(12) .
O8 N5 C26 C27 169.6(8) .
C25 N5 C26 C29 88.2(10) .
O8 N5 C26 C29 -87.0(10) .
C28 C26 C27 C31 -68(2) .
N5 C26 C27 C31 153.1(14) .
C29 C26 C27 C31 48.7(18) .
C28 C26 C27 N4 152.2(12) .
N5 C26 C27 N4 13.6(12) .
C29 C26 C27 N4 -90.8(11) .
C28 C26 C27 C30 48.3(16) .
N5 C26 C27 C30 -90.3(10) .
C29 C26 C27 C30 165.3(10) .
O7B N4 C27 C31 32(2) .
C25 N4 C27 C31 -156.1(12) .
O7B N4 C27 C26 177.7(11) .
C25 N4 C27 C26 -9.9(13) .
O7B N4 C27 C30 -80.4(13) .
C25 N4 C27 C30 92.0(11) .
Tb1 O9 C33 C34 -6.4(14) .
Tb1 O9 C33 C32 176.0(6) .
F7 C32 C33 O9 -63.2(12) .
F8 C32 C33 O9 58.3(11) .
F9 C32 C33 O9 176.3(9) .
F7 C32 C33 C34 118.9(10) .
F8 C32 C33 C34 -119.6(10) .
F9 C32 C33 C34 -1.5(14) .
O9 C33 C34 C35 2.4(16) .
C32 C33 C34 C35 179.8(9) .
Tb1 O10 C35 C34 -0.6(13) .
Tb1 O10 C35 C36 179.8(6) .
C33 C34 C35 O10 1.2(15) .
C33 C34 C35 C36 -179.2(9) .
O10 C35 C36 F11 -49.5(13) .
C34 C35 C36 F11 131.0(11) .
O10 C35 C36 F10 -173.8(10) .
C34 C35 C36 F10 6.6(15) .
O10 C35 C36 F12 66.2(12) .
C34 C35 C36 F12 -113.4(11) .
Tb1 O11 C38 C39 -14.3(14) .
Tb1 O11 C38 C37 165.6(6) .
F15 C37 C38 O11 -86.0(12) .
F14 C37 C38 O11 151.1(10) .
F13 C37 C38 O11 32.2(12) .
F15 C37 C38 C39 93.9(12) .
F14 C37 C38 C39 -29.0(14) .
F13 C37 C38 C39 -147.9(10) .
O11 C38 C39 C40 -3.7(15) .
C37 C38 C39 C40 176.4(8) .
Tb1 O12 C40 C39 17.5(13) .
Tb1 O12 C40 C41 -162.8(6) .
C38 C39 C40 O12 1.7(15) .
C38 C39 C40 C41 -178.0(8) .
O12 C40 C41 F18 48.8(12) .
C39 C40 C41 F18 -131.5(10) .
O12 C40 C41 F16 174.5(9) .
C39 C40 C41 F16 -5.8(13) .
O12 C40 C41 F17 -67.6(11) .
C39 C40 C41 F17 112.1(10) .
Tb1 O13 C43 C44 -6.5(13) .
Tb1 O13 C43 C42 170.8(5) .
F22 C42 C43 O13 -76.2(9) .
F23 C42 C43 O13 162.4(7) .
F24 C42 C43 O13 43.2(11) .
F22 C42 C43 C44 101.4(10) .
F23 C42 C43 C44 -20.0(12) .
F24 C42 C43 C44 -139.2(8) .
O13 C43 C44 C45 -2.7(13) .
C42 C43 C44 C45 -179.9(8) .
Tb1 O14 C45 C44 13.3(13) .
Tb1 O14 C45 C46 -168.4(5) .
C43 C44 C45 O14 -0.9(14) .
C43 C44 C45 C46 -179.2(8) .
O14 C45 C46 F20 -170.6(7) .
C44 C45 C46 F20 7.9(12) .
O14 C45 C46 F21 -48.9(10) .
C44 C45 C46 F21 129.6(8) .
O14 C45 C46 F19 69.3(10) .
C44 C45 C46 F19 -112.1(9) .
C52 C47 C48 C49 0.0(13) .
C53 C47 C48 C49 -177.2(8) .
C47 C48 C49 C50 0.4(13) .
C48 C49 C50 C51 -1.1(14) .
C48 C49 C50 N9 179.5(8) .
O20 N9 C50 C51 -176.3(9) .
O19 N9 C50 C51 3.8(13) .
O20 N9 C50 C49 3.2(13) .
O19 N9 C50 C49 -176.7(9) .
C49 C50 C51 C52 1.3(14) .
N9 C50 C51 C52 -179.2(7) .
C48 C47 C52 C51 0.2(12) .
C53 C47 C52 C51 177.5(7) .
C50 C51 C52 C47 -0.9(13) .
O17 N8 C53 N7 -175.2(7) .
C54 N8 C53 N7 13.2(9) .
O17 N8 C53 C47 6.9(13) .
C54 N8 C53 C47 -164.7(7) .
O18 N7 C53 N8 -179.8(7) .
C55 N7 C53 N8 6.1(10) .
O18 N7 C53 C47 -1.9(14) .
C55 N7 C53 C47 -176.1(8) .
C52 C47 C53 N8 26.3(12) .
C48 C47 C53 N8 -156.5(8) .
C52 C47 C53 N7 -151.2(8) .
C48 C47 C53 N7 26.0(13) .
O17 N8 C54 C56 38.8(10) .
C53 N8 C54 C56 -149.1(8) .
O17 N8 C54 C55 162.2(6) .
C53 N8 C54 C55 -25.7(9) .
O17 N8 C54 C57 -80.0(9) .
C53 N8 C54 C57 92.1(8) .
O18 N7 C55 C58 -78.1(10) .
C53 N7 C55 C58 96.2(8) .
O18 N7 C55 C59 41.4(11) .
C53 N7 C55 C59 -144.3(7) .
O18 N7 C55 C54 164.5(8) .
C53 N7 C55 C54 -21.2(9) .
N8 C54 C55 N7 26.0(8) .
C56 C54 C55 N7 145.1(8) .
C57 C54 C55 N7 -85.1(8) .
N8 C54 C55 C58 -86.0(9) .
C56 C54 C55 C58 33.1(11) .
C57 C54 C55 C58 162.9(8) .
N8 C54 C55 C59 144.1(8) .
C56 C54 C55 C59 -96.8(10) .
C57 C54 C55 C59 33.0(11) .
