#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033927.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_7033927
loop_
_publ_author_name
'Wang, Chao'
'Lin, Shuang-Yan'
'Shi, Wei'
'Cheng, Peng'
'Tang, Jinkui'
_publ_section_title
;
 Exploiting verdazyl radicals to assemble 2p-3d-4f one-dimensional chains.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5364
_journal_page_last               5368
_journal_paper_doi               10.1039/c4dt03354j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C109 H98 Cu2 F60 N20 O24 Tb2'
_chemical_formula_weight         3656.99
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-12-24 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.524(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7525(3)
_cell_length_b                   17.5540(3)
_cell_length_c                   24.9087(5)
_cell_measurement_reflns_used    20709
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.6540
_cell_measurement_theta_min      3.3800
_cell_volume                     7317.9(2)
_computing_cell_refinement       CrysAlis
_computing_data_collection       CrysAlis
_computing_data_reduction        CrysAlis
_computing_molecular_graphics    diamond
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            45203
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.242
_diffrn_reflns_theta_min         2.873
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.644(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2001
_refine_ls_number_reflns         29509
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0321P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.870
_reflns_number_gt                26542
_reflns_number_total             29509
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03354j2.cif
_cod_data_source_block           P130611E-P
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033926--7033928.cif.
;
_cod_database_code               7033927
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.732
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7818(5) 1.3362(7) 0.0704(3) 0.052(3) Uani 1 1 d . . . . .
C2 C 0.7630(4) 1.3209(4) 0.1299(3) 0.0306(18) Uani 1 1 d . . . . .
C3 C 0.6953(4) 1.2771(5) 0.1390(3) 0.0296(17) Uani 1 1 d . . . . .
H3 H 0.6654 1.2587 0.1094 0.035 Uiso 1 1 calc R U . . .
C4 C 0.6708(4) 1.2597(4) 0.1889(3) 0.0278(16) Uani 1 1 d . . . . .
C5 C 0.5967(5) 1.2108(5) 0.1931(3) 0.0372(19) Uani 1 1 d . . . . .
C6 C 0.9486(6) 1.5279(6) 0.3035(4) 0.054(3) Uani 1 1 d . . . . .
C7 C 0.8762(4) 1.4737(4) 0.3067(3) 0.0325(18) Uani 1 1 d . . . . .
C8 C 0.8442(4) 1.4628(5) 0.3564(3) 0.039(2) Uani 1 1 d . . . . .
H8 H 0.8668 1.4890 0.3857 0.047 Uiso 1 1 calc R U . . .
C9 C 0.7799(4) 1.4147(4) 0.3647(3) 0.0277(16) Uani 1 1 d . . . . .
C10 C 0.7490(5) 1.4094(6) 0.4221(3) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.8714(7) 1.1166(7) 0.5515(6) 0.083(4) Uani 1 1 d . . . . .
C12 C 0.8225(5) 1.0484(6) 0.5644(4) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.8065(6) 1.0343(7) 0.6166(4) 0.064(3) Uani 1 1 d . . . . .
H13 H 0.8211 1.0702 0.6427 0.077 Uiso 1 1 calc R U . . .
C14 C 0.7691(6) 0.9680(7) 0.6317(3) 0.056(3) Uani 1 1 d . . . . .
C15 C 0.7532(10) 0.9543(11) 0.6903(5) 0.103(5) Uani 1 1 d . . . . .
C16 C 0.5178(6) 1.0409(7) 0.5307(5) 0.064(3) Uani 1 1 d . . . . .
C17 C 0.5671(5) 0.9791(5) 0.5030(3) 0.040(2) Uani 1 1 d . . . . .
C18 C 0.5323(5) 0.9415(5) 0.4587(4) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.4809 0.9541 0.4462 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5745(4) 0.8853(5) 0.4334(3) 0.0419(19) Uani 1 1 d . . . . .
C20 C 0.5337(5) 0.8427(9) 0.3860(4) 0.070(3) Uani 1 1 d . . . . .
C21 C 1.0053(5) 0.8219(8) 0.5634(5) 0.070(4) Uani 1 1 d . . . . .
C22 C 0.9288(5) 0.8134(5) 0.5298(3) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.9258(5) 0.7601(5) 0.4885(3) 0.044(2) Uani 1 1 d . . . . .
H23 H 0.9705 0.7306 0.4821 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8560(5) 0.7506(5) 0.4565(3) 0.040(2) Uani 1 1 d . . . . .
C25 C 0.8605(7) 0.6911(7) 0.4104(4) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.8918(7) 0.5461(8) 0.7824(4) 0.063(3) Uani 1 1 d . . . . .
C27 C 0.8291(5) 0.4840(5) 0.7885(3) 0.041(2) Uani 1 1 d . . . . .
C28 C 0.8049(5) 0.4688(6) 0.8404(3) 0.049(2) Uani 1 1 d . . . . .
H28 H 0.8273 0.4971 0.8687 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7487(5) 0.4130(5) 0.8516(3) 0.039(2) Uani 1 1 d . . . . .
C30 C 0.7363(7) 0.3952(7) 0.9107(4) 0.065(3) Uani 1 1 d . . . . .
C31 C 0.7203(6) 0.3121(7) 0.5710(4) 0.056(3) Uani 1 1 d . . . . .
C32 C 0.7010(5) 0.3039(5) 0.6306(3) 0.0348(18) Uani 1 1 d . . . . .
C33 C 0.6608(5) 0.2396(5) 0.6460(3) 0.040(2) Uani 1 1 d . . . . .
H33 H 0.6558 0.1994 0.6217 0.048 Uiso 1 1 calc R U . . .
C34 C 0.6268(5) 0.2312(6) 0.6962(4) 0.044(2) Uani 1 1 d . . . . .
C35 C 0.5814(8) 0.1564(9) 0.7058(5) 0.079(4) Uani 1 1 d . . . . .
C36 C 0.6266(7) 0.0294(7) 1.0879(5) 0.066(3) Uani 1 1 d . . . . .
C37 C 0.6276(5) -0.0275(5) 1.0413(3) 0.0346(18) Uani 1 1 d . . . . .
C38 C 0.5574(5) -0.0427(5) 1.0133(3) 0.0369(19) Uani 1 1 d . . . . .
H38 H 0.5110 -0.0175 1.0221 0.044 Uiso 1 1 calc R U . . .
C39 C 0.5547(4) -0.0948(5) 0.9721(3) 0.0309(17) Uani 1 1 d . . . . .
C40 C 0.4750(5) -0.1083(7) 0.9423(4) 0.053(2) Uani 1 1 d . . . . .
C41 C 0.9729(5) -0.2958(6) 0.9382(4) 0.050(2) Uani 1 1 d . . . . .
C42 C 0.9281(4) -0.2330(5) 0.9694(3) 0.0360(19) Uani 1 1 d . . . . .
C43 C 0.9712(4) -0.1848(5) 1.0019(3) 0.045(2) Uani 1 1 d . . . . .
H43 H 1.0260 -0.1919 1.0071 0.055 Uiso 1 1 calc R U . . .
C44 C 0.9342(4) -0.1250(6) 1.0273(3) 0.046(2) Uani 1 1 d . . . . .
C45 C 0.9863(5) -0.0730(6) 1.0637(4) 0.079(4) Uani 1 1 d D U . . .
C46 C 0.6297(7) -0.3964(7) 0.9705(6) 0.081(4) Uani 1 1 d . . . . .
C47 C 0.6652(5) -0.3235(6) 0.9475(4) 0.048(2) Uani 1 1 d . . . . .
C48 C 0.6626(6) -0.3146(7) 0.8924(4) 0.068(3) Uani 1 1 d . . . . .
H48 H 0.6410 -0.3535 0.8710 0.082 Uiso 1 1 calc R U . . .
C49 C 0.6910(5) -0.2497(7) 0.8679(4) 0.057(3) Uani 1 1 d . . . . .
C50 C 0.6840(9) -0.2417(11) 0.8064(5) 0.101(5) Uani 1 1 d . . . . .
C51 C 0.7179(4) -0.2592(5) 1.0942(3) 0.0352(18) Uani 1 1 d . . . . .
C52 C 0.6746(4) -0.3808(5) 1.1498(3) 0.0315(17) Uani 1 1 d . . . . .
C53 C 0.5089(6) -0.2387(6) 1.0752(5) 0.078(4) Uani 1 1 d . . . . .
H53A H 0.5243 -0.2645 1.0433 0.117 Uiso 1 1 calc R U . . .
H53B H 0.4729 -0.1979 1.0656 0.117 Uiso 1 1 calc R U . . .
H53C H 0.4829 -0.2741 1.0981 0.117 Uiso 1 1 calc R U . . .
C54 C 0.5816(5) -0.2071(5) 1.1043(3) 0.041(2) Uani 1 1 d . . . . .
H54 H 0.6038 -0.1673 1.0817 0.049 Uiso 1 1 calc R U . . .
C55 C 0.5642(8) -0.1724(7) 1.1573(4) 0.103(5) Uani 1 1 d . . . . .
H55A H 0.5475 -0.2115 1.1813 0.154 Uiso 1 1 calc R U . . .
H55B H 0.5224 -0.1353 1.1524 0.154 Uiso 1 1 calc R U . . .
H55C H 0.6115 -0.1482 1.1722 0.154 Uiso 1 1 calc R U . . .
C56 C 0.8647(6) -0.3870(7) 1.0530(5) 0.082(4) Uani 1 1 d . . . . .
H56A H 0.8671 -0.4326 1.0743 0.123 Uiso 1 1 calc R U . . .
H56B H 0.9134 -0.3815 1.0344 0.123 Uiso 1 1 calc R U . . .
H56C H 0.8204 -0.3902 1.0272 0.123 Uiso 1 1 calc R U . . .
C57 C 0.8534(5) -0.3169(6) 1.0901(4) 0.056(3) Uani 1 1 d . . . . .
H57 H 0.8621 -0.2707 1.0690 0.068 Uiso 1 1 calc R U . . .
C58 C 0.9076(5) -0.3145(8) 1.1380(4) 0.094(5) Uani 1 1 d . . . . .
H58A H 0.8982 -0.2687 1.1579 0.141 Uiso 1 1 calc R U . . .
H58B H 0.9620 -0.3152 1.1272 0.141 Uiso 1 1 calc R U . . .
H58C H 0.8982 -0.3580 1.1602 0.141 Uiso 1 1 calc R U . . .
C59 C 0.8996(5) -0.1160(5) 0.8254(3) 0.056(2) Uani 1 1 d . . . . .
H59A H 0.8446 -0.1313 0.8255 0.085 Uiso 1 1 calc R U . . .
H59B H 0.9332 -0.1603 0.8269 0.085 Uiso 1 1 calc R U . . .
H59C H 0.9086 -0.0881 0.7930 0.085 Uiso 1 1 calc R U . . .
C60 C 0.9195(4) -0.0649(4) 0.8745(3) 0.0357(18) Uani 1 1 d . . . . .
H60 H 0.9096 -0.0942 0.9070 0.043 Uiso 1 1 calc R U . . .
C61 C 1.0050(5) -0.0411(6) 0.8768(5) 0.071(3) Uani 1 1 d . . . . .
H61A H 1.0167 -0.0149 0.8442 0.106 Uiso 1 1 calc R U . . .
H61B H 1.0385 -0.0853 0.8807 0.106 Uiso 1 1 calc R U . . .
H61C H 1.0149 -0.0077 0.9068 0.106 Uiso 1 1 calc R U . . .
C62 C 0.7972(4) 0.0003(4) 0.8997(3) 0.0298(16) Uani 1 1 d . . . . .
C63 C 0.6793(6) 0.1450(6) 0.9548(4) 0.063(3) Uani 1 1 d . . . . .
H63A H 0.7269 0.1452 0.9777 0.095 Uiso 1 1 calc R U . . .
H63B H 0.6333 0.1482 0.9764 0.095 Uiso 1 1 calc R U . . .
H63C H 0.6800 0.1879 0.9309 0.095 Uiso 1 1 calc R U . . .
C64 C 0.6756(5) 0.0716(5) 0.9221(4) 0.047(2) Uani 1 1 d . . . . .
H64 H 0.6725 0.0292 0.9475 0.056 Uiso 1 1 calc R U . . .
C65 C 0.6043(5) 0.0662(6) 0.8841(4) 0.063(3) Uani 1 1 d . . . . .
H65A H 0.6025 0.1100 0.8609 0.095 Uiso 1 1 calc R U . . .
H65B H 0.5567 0.0644 0.9041 0.095 Uiso 1 1 calc R U . . .
H65C H 0.6080 0.0208 0.8628 0.095 Uiso 1 1 calc R U . . .
C66 C 0.8304(4) 0.1116(4) 0.8319(3) 0.0295(17) Uani 1 1 d . . . . .
C67 C 0.7912(4) 0.2301(4) 0.7845(3) 0.0282(16) Uani 1 1 d . . . . .
H67 H 0.7450 0.2293 0.8039 0.034 Uiso 1 1 calc R U . . .
C68 C 0.8461(4) 0.1736(5) 0.7934(3) 0.0289(16) Uani 1 1 d . . . . .
C69 C 0.9156(5) 0.1733(5) 0.7643(3) 0.037(2) Uani 1 1 d . . . . .
H69 H 0.9536 0.1350 0.7685 0.045 Uiso 1 1 calc R U . . .
C70 C 0.9250(5) 0.2335(5) 0.7284(3) 0.047(2) Uani 1 1 d . . . . .
H70 H 0.9707 0.2362 0.7086 0.056 Uiso 1 1 calc R U . . .
C71 C 0.8686(5) 0.2872(5) 0.7224(3) 0.041(2) Uani 1 1 d . . . . .
H71 H 0.8767 0.3268 0.6985 0.049 Uiso 1 1 calc R U . . .
C72 C 0.5704(4) 0.4557(5) 0.7593(3) 0.0322(17) Uani 1 1 d . . . . .
H72 H 0.5588 0.4159 0.7823 0.039 Uiso 1 1 calc R U . . .
C73 C 0.5202(4) 0.5165(5) 0.7559(3) 0.0368(19) Uani 1 1 d . . . . .
H73 H 0.4756 0.5176 0.7768 0.044 Uiso 1 1 calc R U . . .
C74 C 0.5344(4) 0.5761(4) 0.7222(3) 0.0298(17) Uani 1 1 d . . . . .
H74 H 0.5006 0.6181 0.7201 0.036 Uiso 1 1 calc R U . . .
C75 C 0.6007(4) 0.5714(4) 0.6914(3) 0.0254(16) Uani 1 1 d . . . . .
C76 C 0.6495(4) 0.5079(4) 0.6961(3) 0.0263(15) Uani 1 1 d . . . . .
H76 H 0.6935 0.5045 0.6747 0.032 Uiso 1 1 calc R U . . .
C77 C 0.6215(4) 0.6336(4) 0.6538(3) 0.0256(15) Uani 1 1 d . . . . .
C78 C 0.8540(4) 0.6640(6) 0.6115(4) 0.049(2) Uani 1 1 d . . . . .
H78A H 0.8550 0.7107 0.6315 0.074 Uiso 1 1 calc R U . . .
H78B H 0.9036 0.6580 0.5941 0.074 Uiso 1 1 calc R U . . .
H78C H 0.8467 0.6220 0.6355 0.074 Uiso 1 1 calc R U . . .
C79 C 0.7858(4) 0.6660(5) 0.5696(3) 0.039(2) Uani 1 1 d . . . . .
H79 H 0.7948 0.7092 0.5457 0.047 Uiso 1 1 calc R U . . .
C80 C 0.7797(5) 0.5955(5) 0.5359(3) 0.048(2) Uani 1 1 d . . . . .
H80A H 0.7713 0.5522 0.5585 0.072 Uiso 1 1 calc R U . . .
H80B H 0.8283 0.5888 0.5174 0.072 Uiso 1 1 calc R U . . .
H80C H 0.7356 0.6004 0.5101 0.072 Uiso 1 1 calc R U . . .
C81 C 0.4996(6) 0.8309(6) 0.6512(4) 0.080(4) Uani 1 1 d . . . . .
H81A H 0.4613 0.7927 0.6599 0.120 Uiso 1 1 calc R U . . .
H81B H 0.4730 0.8789 0.6460 0.120 Uiso 1 1 calc R U . . .
H81C H 0.5392 0.8352 0.6801 0.120 Uiso 1 1 calc R U . . .
C82 C 0.5387(4) 0.8091(4) 0.6013(3) 0.0355(19) Uani 1 1 d . . . . .
H82 H 0.5698 0.8529 0.5895 0.043 Uiso 1 1 calc R U . . .
C83 C 0.4808(5) 0.7878(6) 0.5563(4) 0.065(3) Uani 1 1 d . . . . .
H83A H 0.5096 0.7697 0.5263 0.098 Uiso 1 1 calc R U . . .
H83B H 0.4497 0.8316 0.5456 0.098 Uiso 1 1 calc R U . . .
H83C H 0.4459 0.7484 0.5681 0.098 Uiso 1 1 calc R U . . .
C84 C 0.6635(4) 0.7404(4) 0.5845(3) 0.0292(17) Uani 1 1 d . . . . .
C85 C 0.8230(4) 0.9936(4) 0.4073(3) 0.0256(16) Uani 1 1 d . . . . .
C86 C 1.0344(6) 0.9778(7) 0.4360(5) 0.091(4) Uani 1 1 d . . . . .
H86A H 1.0603 1.0088 0.4102 0.137 Uiso 1 1 calc R U . . .
H86B H 1.0701 0.9381 0.4484 0.137 Uiso 1 1 calc R U . . .
H86C H 1.0201 1.0088 0.4659 0.137 Uiso 1 1 calc R U . . .
C87 C 0.9604(5) 0.9431(5) 0.4102(3) 0.043(2) Uani 1 1 d . . . . .
H87 H 0.9370 0.9095 0.4367 0.051 Uiso 1 1 calc R U . . .
C88 C 0.9776(7) 0.8958(7) 0.3621(4) 0.087(4) Uani 1 1 d . . . . .
H88A H 0.9284 0.8765 0.3462 0.130 Uiso 1 1 calc R U . . .
H88B H 1.0116 0.8539 0.3729 0.130 Uiso 1 1 calc R U . . .
H88C H 1.0039 0.9265 0.3364 0.130 Uiso 1 1 calc R U . . .
C89 C 0.6601(6) 1.1220(7) 0.4222(6) 0.109(5) Uani 1 1 d . U . . .
H89A H 0.6997 1.1415 0.4477 0.163 Uiso 1 1 calc R U . . .
H89B H 0.6110 1.1136 0.4398 0.163 Uiso 1 1 calc R U . . .
H89C H 0.6513 1.1582 0.3937 0.163 Uiso 1 1 calc R U . . .
C90 C 0.6888(5) 1.0482(6) 0.3995(4) 0.046(2) Uani 1 1 d . U . . .
H90 H 0.6787 1.0077 0.4254 0.056 Uiso 1 1 calc R U . . .
C91 C 0.6482(6) 1.0257(9) 0.3453(5) 0.118(6) Uani 1 1 d . U . . .
H91A H 0.6028 1.0580 0.3378 0.178 Uiso 1 1 calc R U . . .
H91B H 0.6308 0.9736 0.3468 0.178 Uiso 1 1 calc R U . . .
H91C H 0.6854 1.0313 0.3173 0.178 Uiso 1 1 calc R U . . .
C92 C 0.8748(4) 1.1121(4) 0.3519(3) 0.0268(16) Uani 1 1 d . . . . .
C93 C 0.8458(4) 1.2303(4) 0.3025(3) 0.0267(16) Uani 1 1 d . . . . .
H93 H 0.7942 1.2268 0.3147 0.032 Uiso 1 1 calc R U . . .
C94 C 0.9004(4) 1.1766(4) 0.3181(3) 0.0263(16) Uani 1 1 d . . . . .
C95 C 0.9770(4) 1.1803(5) 0.2991(3) 0.0307(17) Uani 1 1 d . . . . .
H95 H 1.0153 1.1439 0.3088 0.037 Uiso 1 1 calc R U . . .
C96 C 0.9944(5) 1.2394(5) 0.2653(3) 0.041(2) Uani 1 1 d . . . . .
H96 H 1.0451 1.2432 0.2517 0.049 Uiso 1 1 calc R U . . .
C97 C 0.9374(4) 1.2927(5) 0.2515(3) 0.0325(17) Uani 1 1 d . . . . .
H97 H 0.9502 1.3326 0.2289 0.039 Uiso 1 1 calc R U . . .
C98 C 0.7074(4) 1.4968(4) 0.1957(3) 0.0300(17) Uani 1 1 d . . . . .
H98 H 0.7578 1.4998 0.1816 0.036 Uiso 1 1 calc R U . . .
C99 C 0.6529(4) 1.5536(5) 0.1828(3) 0.0309(17) Uani 1 1 d . . . . .
C100 C 0.5764(5) 1.5469(5) 0.2034(3) 0.037(2) Uani 1 1 d . . . . .
H100 H 0.5378 1.5841 0.1963 0.045 Uiso 1 1 calc R U . . .
C101 C 0.5598(5) 1.4842(5) 0.2343(3) 0.042(2) Uani 1 1 d . . . . .
H101 H 0.5092 1.4779 0.2475 0.050 Uiso 1 1 calc R U . . .
C102 C 0.6189(4) 1.4307(4) 0.2455(3) 0.0314(17) Uani 1 1 d . . . . .
H102 H 0.6075 1.3885 0.2664 0.038 Uiso 1 1 calc R U . . .
C103 C 0.8600(9) 1.1159(10) 0.1591(7) 0.139(6) Uani 1 1 d . U . . .
H10A H 0.9160 1.1046 0.1591 0.209 Uiso 1 1 calc R U . . .
H10B H 0.8528 1.1689 0.1670 0.209 Uiso 1 1 calc R U . . .
H10C H 0.8356 1.1045 0.1244 0.209 Uiso 1 1 calc R U . . .
C104 C 0.8246(11) 1.0721(12) 0.1979(8) 0.148(7) Uani 1 1 d . U . . .
H10D H 0.7680 1.0842 0.1963 0.178 Uiso 1 1 calc R U . . .
H10E H 0.8461 1.0891 0.2326 0.178 Uiso 1 1 calc R U . . .
C105 C 0.8316(9) 0.9906(10) 0.1965(6) 0.115(5) Uani 1 1 d . U . . .
H10F H 0.8109 0.9736 0.1615 0.138 Uiso 1 1 calc R U . . .
H10G H 0.8882 0.9784 0.1987 0.138 Uiso 1 1 calc R U . . .
C106 C 0.7943(11) 0.9462(12) 0.2357(7) 0.137(6) Uani 1 1 d . U . . .
H10H H 0.7391 0.9628 0.2361 0.164 Uiso 1 1 calc R U . . .
H10I H 0.8191 0.9599 0.2703 0.164 Uiso 1 1 calc R U . . .
C107 C 0.7933(12) 0.8603(12) 0.2330(7) 0.153(7) Uani 1 1 d . U . . .
H10J H 0.7733 0.8463 0.1972 0.183 Uiso 1 1 calc R U . . .
H10K H 0.8482 0.8430 0.2365 0.183 Uiso 1 1 calc R U . . .
C108 C 0.7488(11) 0.8180(12) 0.2703(7) 0.146(7) Uani 1 1 d . U . . .
H10L H 0.6949 0.8384 0.2689 0.175 Uiso 1 1 calc R U . . .
H10M H 0.7717 0.8290 0.3059 0.175 Uiso 1 1 calc R U . . .
C109 C 0.7420(11) 0.7331(12) 0.2654(7) 0.177(8) Uani 1 1 d . U . . .
H10N H 0.7179 0.7203 0.2309 0.265 Uiso 1 1 calc R U . . .
H10O H 0.7095 0.7139 0.2932 0.265 Uiso 1 1 calc R U . . .
H10P H 0.7943 0.7107 0.2690 0.265 Uiso 1 1 calc R U . . .
Cu1 Cu 0.71637(5) 0.36753(5) 0.73922(3) 0.02587(19) Uani 1 1 d . . . . .
Cu2 Cu 0.77808(5) 1.36290(5) 0.24775(3) 0.02529(19) Uani 1 1 d . . . . .
F1 F 0.7704(6) 1.4098(6) 0.0610(3) 0.136(4) Uani 1 1 d . . . . .
F2 F 0.8546(3) 1.3259(6) 0.0615(2) 0.112(3) Uani 1 1 d . . . . .
F3 F 0.7373(4) 1.3023(5) 0.0362(2) 0.110(3) Uani 1 1 d . . . . .
F4 F 0.5461(3) 1.2423(3) 0.2265(2) 0.0574(15) Uani 1 1 d . . . . .
F5 F 0.6150(3) 1.1425(3) 0.2126(3) 0.0656(17) Uani 1 1 d . . . . .
F6 F 0.5565(3) 1.1996(3) 0.1475(2) 0.0634(16) Uani 1 1 d . . . . .
F7 F 0.9800(4) 1.5465(5) 0.3516(3) 0.098(3) Uani 1 1 d . . . . .
F8 F 1.0051(3) 1.4980(4) 0.2772(2) 0.0708(18) Uani 1 1 d . . . . .
F9 F 0.9268(4) 1.5912(4) 0.2803(4) 0.107(3) Uani 1 1 d . . . . .
F10 F 0.7936(3) 1.4461(4) 0.45858(19) 0.0661(17) Uani 1 1 d . . . . .
F11 F 0.6766(3) 1.4350(5) 0.4235(2) 0.088(2) Uani 1 1 d . . . . .
F12 F 0.7470(4) 1.3371(5) 0.4377(2) 0.091(2) Uani 1 1 d . . . . .
F13 F 0.8819(5) 1.1654(5) 0.5902(4) 0.134(3) Uani 1 1 d . . . . .
F14 F 0.9419(4) 1.0994(5) 0.5341(4) 0.125(3) Uani 1 1 d . . . . .
F15 F 0.8372(4) 1.1558(4) 0.5104(4) 0.105(3) Uani 1 1 d . . . . .
F16 F 0.7795(6) 1.0094(7) 0.7229(3) 0.165(5) Uani 1 1 d . . . . .
F17 F 0.7920(7) 0.8915(8) 0.7088(3) 0.185(5) Uani 1 1 d . . . . .
F18 F 0.6776(6) 0.9410(6) 0.6986(3) 0.138(4) Uani 1 1 d . . . . .
F19 F 0.4935(4) 1.0131(4) 0.5774(3) 0.096(2) Uani 1 1 d . . . . .
F20 F 0.4530(4) 1.0602(5) 0.5031(3) 0.125(3) Uani 1 1 d . . . . .
F21 F 0.5582(4) 1.1015(4) 0.5416(3) 0.082(2) Uani 1 1 d . . . . .
F22 F 0.5153(5) 0.7732(5) 0.4003(3) 0.122(3) Uani 1 1 d . . . . .
F23 F 0.5811(4) 0.8373(7) 0.3470(3) 0.153(4) Uani 1 1 d . . . . .
F24 F 0.4685(3) 0.8771(4) 0.3679(2) 0.083(2) Uani 1 1 d . . . . .
F25 F 0.9930(3) 0.8282(4) 0.6147(2) 0.078(2) Uani 1 1 d . . . . .
F26 F 1.0535(4) 0.7635(6) 0.5606(4) 0.142(4) Uani 1 1 d . . . . .
F27 F 1.0439(4) 0.8835(6) 0.5502(3) 0.137(4) Uani 1 1 d . . . . .
F28 F 0.8969(5) 0.6286(4) 0.4287(3) 0.099(2) Uani 1 1 d . . . . .
F29 F 0.7905(5) 0.6686(5) 0.3948(3) 0.116(3) Uani 1 1 d . . . . .
F30 F 0.8973(6) 0.7173(5) 0.3714(3) 0.146(4) Uani 1 1 d . . . . .
F31 F 0.9202(6) 0.5749(6) 0.8255(3) 0.170(5) Uani 1 1 d . . . . .
F32 F 0.9529(4) 0.5216(5) 0.7557(3) 0.115(3) Uani 1 1 d . . . . .
F33 F 0.8611(4) 0.6016(4) 0.7514(3) 0.101(2) Uani 1 1 d . . . . .
F34 F 0.7716(5) 0.3307(5) 0.9238(2) 0.125(3) Uani 1 1 d . . . . .
F35 F 0.7675(4) 0.4468(5) 0.9446(2) 0.087(2) Uani 1 1 d . . . . .
F36 F 0.6606(4) 0.3895(4) 0.9206(2) 0.093(2) Uani 1 1 d . . . . .
F37 F 0.7967(3) 0.3240(4) 0.5653(2) 0.0706(18) Uani 1 1 d . . . . .
F38 F 0.7004(4) 0.2526(4) 0.5414(2) 0.088(2) Uani 1 1 d . . . . .
F39 F 0.6809(4) 0.3713(4) 0.5503(2) 0.090(2) Uani 1 1 d . . . . .
F40 F 0.6061(5) 0.1235(4) 0.7485(3) 0.099(2) Uani 1 1 d . . . . .
F41 F 0.5047(5) 0.1781(6) 0.7169(4) 0.161(5) Uani 1 1 d . . . . .
F42 F 0.5760(7) 0.1109(5) 0.6680(3) 0.174(6) Uani 1 1 d . . . . .
F43 F 0.5577(4) 0.0526(6) 1.0987(4) 0.182(6) Uani 1 1 d . . . . .
F44 F 0.6476(6) -0.0048(5) 1.1337(3) 0.129(3) Uani 1 1 d . . . . .
F45 F 0.6747(5) 0.0841(4) 1.0846(3) 0.107(3) Uani 1 1 d . . . . .
F46 F 0.4468(4) -0.1767(4) 0.9519(3) 0.094(3) Uani 1 1 d . . . . .
F47 F 0.4204(3) -0.0603(5) 0.9520(4) 0.130(4) Uani 1 1 d . . . . .
F48 F 0.4834(3) -0.1079(5) 0.8896(2) 0.084(2) Uani 1 1 d . . . . .
F49 F 0.9284(4) -0.3570(4) 0.9307(2) 0.0747(18) Uani 1 1 d . . . . .
F50 F 1.0385(3) -0.3170(4) 0.9652(3) 0.083(2) Uani 1 1 d . . . . .
F51 F 0.9918(4) -0.2690(4) 0.8913(3) 0.089(2) Uani 1 1 d . . . . .
F52 F 0.9886(11) -0.1040(9) 1.1124(4) 0.132(7) Uani 0.70(2) 1 d D U P A 1
F53 F 1.0598(5) -0.0681(10) 1.0475(6) 0.122(7) Uani 0.70(2) 1 d D U P A 1
F54 F 0.9582(7) -0.0038(6) 1.0679(8) 0.125(6) Uani 0.70(2) 1 d D U P A 1
F52' F 1.0480(18) -0.1122(17) 1.0845(15) 0.124(13) Uani 0.30(2) 1 d D U P A 2
F53' F 1.013(3) -0.0190(16) 1.0324(9) 0.139(15) Uani 0.30(2) 1 d D U P A 2
F54' F 0.9496(16) -0.042(2) 1.1030(12) 0.128(15) Uani 0.30(2) 1 d D U P A 2
F55 F 0.6137(4) -0.4490(4) 0.9344(3) 0.102(3) Uani 1 1 d . . . . .
F56 F 0.6785(6) -0.4242(5) 1.0089(4) 0.138(4) Uani 1 1 d . . . . .
F57 F 0.5617(5) -0.3803(5) 0.9940(4) 0.153(5) Uani 1 1 d . . . . .
F58 F 0.7572(5) -0.2437(7) 0.7875(3) 0.143(4) Uani 1 1 d . . . . .
F59 F 0.6463(6) -0.2985(7) 0.7836(3) 0.163(5) Uani 1 1 d . . . . .
F60 F 0.6528(8) -0.1756(8) 0.7916(3) 0.184(6) Uani 1 1 d . . . . .
N1 N 0.6427(4) -0.2677(4) 1.1119(2) 0.0342(15) Uani 1 1 d . . . . .
N2 N 0.6187(4) -0.3291(4) 1.1407(3) 0.0394(17) Uani 1 1 d . . . . .
N3 N 0.7492(4) -0.3804(4) 1.1348(3) 0.0392(17) Uani 1 1 d . . . . .
N4 N 0.7687(4) -0.3170(4) 1.1062(3) 0.0433(19) Uani 1 1 d . . . . .
N5 N 0.7494(4) 0.0622(4) 0.8933(3) 0.0380(17) Uani 1 1 d . . . . .
N6 N 0.7635(4) 0.1191(4) 0.8581(3) 0.0383(17) Uani 1 1 d . . . . .
N7 N 0.8645(3) 0.0005(3) 0.8720(2) 0.0278(14) Uani 1 1 d . . . . .
N8 N 0.8833(4) 0.0558(4) 0.8363(2) 0.0302(14) Uani 1 1 d . . . . .
N9 N 0.8008(3) 0.2865(3) 0.7493(2) 0.0255(13) Uani 1 1 d . . . . .
N10 N 0.6357(3) 0.4510(3) 0.7306(2) 0.0267(13) Uani 1 1 d . . . . .
N11 N 0.5695(4) 0.6892(3) 0.6453(2) 0.0292(14) Uani 1 1 d . . . . .
N12 N 0.5945(3) 0.7449(4) 0.6116(2) 0.0286(14) Uani 1 1 d . . . . .
N13 N 0.7099(3) 0.6792(4) 0.5958(2) 0.0299(14) Uani 1 1 d . . . . .
N14 N 0.6919(3) 0.6240(4) 0.6316(2) 0.0328(15) Uani 1 1 d . . . . .
N15 N 0.7747(3) 1.0515(4) 0.3921(2) 0.0318(15) Uani 1 1 d . . . . .
N16 N 0.7984(4) 1.1119(4) 0.3621(2) 0.0340(16) Uani 1 1 d . . . . .
N17 N 0.9298(4) 1.0611(4) 0.3667(2) 0.0312(14) Uani 1 1 d . . . . .
N18 N 0.9020(3) 1.0020(4) 0.3962(2) 0.0288(14) Uani 1 1 d . . . . .
N19 N 0.8642(3) 1.2887(3) 0.2699(2) 0.0253(13) Uani 1 1 d . . . . .
N20 N 0.6918(3) 1.4386(3) 0.2269(2) 0.0271(13) Uani 1 1 d . . . . .
O1 O 0.8109(3) 1.3520(3) 0.16196(17) 0.0337(12) Uani 1 1 d . . . . .
O2 O 0.7014(3) 1.2774(3) 0.23446(18) 0.0304(12) Uani 1 1 d . . . . .
O3 O 0.8555(3) 1.4481(3) 0.26143(19) 0.0329(12) Uani 1 1 d . . . . .
O4 O 0.7418(3) 1.3739(3) 0.33249(18) 0.0350(12) Uani 1 1 d . . . . .
O5 O 0.7451(3) 0.9143(4) 0.6028(2) 0.0481(16) Uani 1 1 d . . . . .
O6 O 0.8046(3) 1.0074(3) 0.5240(2) 0.0403(14) Uani 1 1 d . . . . .
O7 O 0.6351(3) 0.9707(3) 0.5239(2) 0.0355(13) Uani 1 1 d . . . . .
O8 O 0.6442(3) 0.8630(3) 0.44573(19) 0.0366(13) Uani 1 1 d . . . . .
O9 O 0.8731(3) 0.8578(3) 0.5429(2) 0.0379(14) Uani 1 1 d . . . . .
O10 O 0.7920(3) 0.7839(3) 0.4605(2) 0.0350(13) Uani 1 1 d . . . . .
O11 O 0.8080(3) 0.4546(3) 0.7456(2) 0.0348(12) Uani 1 1 d . . . . .
O12 O 0.7083(3) 0.3721(3) 0.8205(2) 0.0394(13) Uani 1 1 d . . . . .
O13 O 0.6288(3) 0.2771(4) 0.7339(2) 0.0441(15) Uani 1 1 d . . . . .
O14 O 0.7225(3) 0.3600(3) 0.65739(19) 0.0366(13) Uani 1 1 d . . . . .
O15 O 0.6098(3) -0.1350(3) 0.95747(19) 0.0351(13) Uani 1 1 d . . . . .
O16 O 0.6954(3) -0.0554(3) 1.0346(2) 0.0343(13) Uani 1 1 d . . . . .
O17 O 0.8625(3) -0.1094(3) 1.02597(19) 0.0365(12) Uani 1 1 d . . . . .
O18 O 0.8535(3) -0.2317(3) 0.9584(2) 0.0333(12) Uani 1 1 d . . . . .
O19 O 0.6901(3) -0.2778(3) 0.9815(2) 0.0402(14) Uani 1 1 d . . . . .
O20 O 0.7236(3) -0.1921(4) 0.8896(2) 0.0413(14) Uani 1 1 d . . . . .
O21 O 0.7383(3) -0.2011(3) 1.06934(19) 0.0373(13) Uani 1 1 d . . . . .
O22 O 0.7811(3) -0.0522(3) 0.9306(2) 0.0406(14) Uani 1 1 d . . . . .
O23 O 0.6801(3) 0.7889(3) 0.5503(2) 0.0333(12) Uani 1 1 d . . . . .
O24 O 0.7986(3) 0.9360(3) 0.43014(19) 0.0337(12) Uani 1 1 d . . . . .
Tb1 Tb 0.74533(2) -0.15587(2) 0.98127(2) 0.02302(8) Uani 1 1 d . . . . .
Tb2 Tb 0.74549(2) 0.88964(2) 0.51026(2) 0.02477(9) Uani 1 1 d . . . . .
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'
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'
F F 0.0171 0.0103 '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'
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_3
F3 C1 F2 111.3(9) .
F3 C1 F1 105.5(9) .
F2 C1 F1 103.9(10) .
F3 C1 C2 115.2(8) .
F2 C1 C2 112.3(7) .
F1 C1 C2 107.6(9) .
O1 C2 C3 130.4(6) .
O1 C2 C1 112.9(6) .
C3 C2 C1 116.8(6) .
C4 C3 C2 123.4(6) .
O2 C4 C3 129.7(7) .
O2 C4 C5 112.3(6) .
C3 C4 C5 118.0(7) .
F6 C5 F5 106.6(7) .
F6 C5 F4 106.6(7) .
F5 C5 F4 106.7(7) .
F6 C5 C4 114.7(7) .
F5 C5 C4 111.1(7) .
F4 C5 C4 110.6(6) .
F8 C6 F9 108.7(9) .
F8 C6 F7 106.9(8) .
F9 C6 F7 106.6(9) .
F8 C6 C7 111.7(8) .
F9 C6 C7 110.1(8) .
F7 C6 C7 112.7(8) .
O3 C7 C8 130.9(7) .
O3 C7 C6 111.3(7) .
C8 C7 C6 117.8(7) .
C7 C8 C9 123.4(7) .
O4 C9 C8 129.6(6) .
O4 C9 C10 112.5(6) .
C8 C9 C10 117.9(6) .
F11 C10 F10 108.4(7) .
F11 C10 F12 106.8(8) .
F10 C10 F12 106.6(8) .
F11 C10 C9 110.8(7) .
F10 C10 C9 113.9(7) .
F12 C10 C9 109.9(7) .
F13 C11 F14 107.7(11) .
F13 C11 F15 105.6(11) .
F14 C11 F15 103.2(13) .
F13 C11 C12 115.3(13) .
F14 C11 C12 113.3(11) .
F15 C11 C12 110.8(10) .
O6 C12 C13 127.4(9) .
O6 C12 C11 113.5(10) .
C13 C12 C11 118.9(10) .
C12 C13 C14 121.6(9) .
O5 C14 C13 128.3(9) .
O5 C14 C15 111.9(11) .
C13 C14 C15 119.8(10) .
F18 C15 F16 109.3(14) .
F18 C15 F17 104.8(14) .
F16 C15 F17 104.2(12) .
F18 C15 C14 113.0(11) .
F16 C15 C14 114.0(13) .
F17 C15 C14 110.8(14) .
F21 C16 F20 108.4(10) .
F21 C16 F19 107.2(10) .
F20 C16 F19 106.0(9) .
F21 C16 C17 113.0(8) .
F20 C16 C17 113.3(9) .
F19 C16 C17 108.6(9) .
O7 C17 C18 128.3(8) .
O7 C17 C16 113.4(8) .
C18 C17 C16 118.3(8) .
C19 C18 C17 119.8(7) .
O8 C19 C18 126.8(8) .
O8 C19 C20 114.5(8) .
C18 C19 C20 118.7(8) .
F23 C20 F24 107.9(9) .
F23 C20 F22 107.2(13) .
F24 C20 F22 108.7(9) .
F23 C20 C19 110.4(8) .
F24 C20 C19 112.2(11) .
F22 C20 C19 110.4(9) .
F27 C21 F25 106.0(11) .
F27 C21 F26 108.8(9) .
F25 C21 F26 104.0(10) .
F27 C21 C22 111.1(9) .
F25 C21 C22 112.5(8) .
F26 C21 C22 113.9(11) .
O9 C22 C23 126.9(7) .
O9 C22 C21 114.4(9) .
C23 C22 C21 118.6(9) .
C22 C23 C24 120.4(8) .
O10 C24 C23 127.5(8) .
O10 C24 C25 116.7(8) .
C23 C24 C25 115.8(8) .
F30 C25 F29 110.7(11) .
F30 C25 F28 109.5(9) .
F29 C25 F28 104.5(11) .
F30 C25 C24 111.3(10) .
F29 C25 C24 110.9(8) .
F28 C25 C24 109.7(9) .
F31 C26 F32 106.8(11) .
F31 C26 F33 108.8(12) .
F32 C26 F33 103.5(9) .
F31 C26 C27 116.0(9) .
F32 C26 C27 111.7(10) .
F33 C26 C27 109.2(9) .
O11 C27 C28 129.9(8) .
O11 C27 C26 112.9(8) .
C28 C27 C26 117.2(8) .
C29 C28 C27 123.0(8) .
O12 C29 C28 129.7(7) .
O12 C29 C30 113.1(8) .
C28 C29 C30 117.2(8) .
F36 C30 F34 108.5(11) .
F36 C30 F35 106.9(8) .
F34 C30 F35 105.7(10) .
F36 C30 C29 111.8(9) .
F34 C30 C29 109.7(8) .
F35 C30 C29 114.0(10) .
F37 C31 F38 106.8(8) .
F37 C31 F39 107.7(9) .
F38 C31 F39 107.1(8) .
F37 C31 C32 111.6(8) .
F38 C31 C32 114.1(9) .
F39 C31 C32 109.1(8) .
O14 C32 C33 129.7(7) .
O14 C32 C31 112.2(8) .
C33 C32 C31 118.0(8) .
C32 C33 C34 123.7(8) .
O13 C34 C33 127.5(9) .
O13 C34 C35 115.8(9) .
C33 C34 C35 116.6(9) .
F42 C35 F40 110.9(14) .
F42 C35 F41 107.2(12) .
F40 C35 F41 103.4(10) .
F42 C35 C34 116.9(10) .
F40 C35 C34 111.9(10) .
F41 C35 C34 105.5(12) .
F45 C36 F43 111.2(11) .
F45 C36 F44 104.8(10) .
F43 C36 F44 100.0(11) .
F45 C36 C37 114.8(10) .
F43 C36 C37 114.3(9) .
F44 C36 C37 110.2(10) .
O16 C37 C38 128.1(8) .
O16 C37 C36 113.4(8) .
C38 C37 C36 118.5(8) .
C37 C38 C39 120.8(7) .
O15 C39 C38 127.1(7) .
O15 C39 C40 114.9(7) .
C38 C39 C40 118.0(7) .
F47 C40 F46 107.6(8) .
F47 C40 F48 107.1(9) .
F46 C40 F48 103.9(9) .
F47 C40 C39 115.2(9) .
F46 C40 C39 111.6(8) .
F48 C40 C39 110.7(7) .
F51 C41 F49 108.9(9) .
F51 C41 F50 109.0(8) .
F49 C41 F50 107.3(8) .
F51 C41 C42 109.4(8) .
F49 C41 C42 111.5(7) .
F50 C41 C42 110.7(8) .
O18 C42 C43 127.7(7) .
O18 C42 C41 113.3(8) .
C43 C42 C41 118.9(7) .
C42 C43 C44 120.5(7) .
O17 C44 C43 127.7(8) .
O17 C44 C45 114.4(8) .
C43 C44 C45 117.8(7) .
F54' C45 F53' 109.1(12) .
F54 C45 F53 108.0(10) .
F54' C45 F52' 107.9(12) .
F53' C45 F52' 109.3(12) .
F54 C45 F52 107.6(10) .
F53 C45 F52 108.4(9) .
F54' C45 C44 114.8(14) .
F54 C45 C44 113.8(9) .
F53' C45 C44 106.0(14) .
F53 C45 C44 112.1(9) .
F52' C45 C44 109.6(15) .
F52 C45 C44 106.8(9) .
F55 C46 F56 109.7(12) .
F55 C46 F57 107.3(10) .
F56 C46 F57 105.8(13) .
F55 C46 C47 113.8(12) .
F56 C46 C47 109.9(9) .
F57 C46 C47 109.9(10) .
O19 C47 C48 127.4(10) .
O19 C47 C46 114.5(9) .
C48 C47 C46 118.0(10) .
C47 C48 C49 122.2(9) .
O20 C49 C48 128.4(9) .
O20 C49 C50 111.6(10) .
C48 C49 C50 120.0(10) .
F59 C50 F60 112.1(14) .
F59 C50 F58 105.3(13) .
F60 C50 F58 106.6(15) .
F59 C50 C49 112.3(13) .
F60 C50 C49 111.7(12) .
F58 C50 C49 108.5(12) .
O21 C51 N4 122.7(7) .
O21 C51 N1 121.8(7) .
N4 C51 N1 115.5(7) .
N2 C52 N3 128.4(7) .
N2 C52 C99 116.4(6) 1_536
N3 C52 C99 115.1(7) 1_536
N1 C54 C53 109.8(8) .
N1 C54 C55 109.8(7) .
C53 C54 C55 113.1(9) .
C58 C57 N4 110.1(8) .
C58 C57 C56 114.8(9) .
N4 C57 C56 107.5(8) .
N7 C60 C61 112.4(7) .
N7 C60 C59 107.9(7) .
C61 C60 C59 111.6(7) .
O22 C62 N7 122.0(7) .
O22 C62 N5 121.8(7) .
N7 C62 N5 116.2(6) .
N5 C64 C65 110.6(8) .
N5 C64 C63 109.9(7) .
C65 C64 C63 113.9(8) .
N8 C66 N6 127.5(7) .
N8 C66 C68 117.5(6) .
N6 C66 C68 115.0(7) .
N9 C67 C68 123.0(6) .
C67 C68 C69 119.3(7) .
C67 C68 C66 120.1(6) .
C69 C68 C66 120.6(7) .
C70 C69 C68 116.7(7) .
C71 C70 C69 120.3(7) .
C70 C71 N9 123.2(7) .
N10 C72 C73 122.3(7) .
C72 C73 C74 121.0(7) .
C73 C74 C75 117.5(7) .
C74 C75 C76 119.2(6) .
C74 C75 C77 121.4(7) .
C76 C75 C77 119.4(6) .
N10 C76 C75 122.3(6) .
N11 C77 N14 128.0(6) .
N11 C77 C75 118.2(6) .
N14 C77 C75 113.8(6) .
N13 C79 C80 109.9(7) .
N13 C79 C78 109.8(7) .
C80 C79 C78 113.5(7) .
N12 C82 C81 110.5(6) .
N12 C82 C83 108.9(7) .
C81 C82 C83 113.4(8) .
O23 C84 N13 122.9(6) .
O23 C84 N12 121.2(7) .
N13 C84 N12 115.9(6) .
O24 C85 N15 122.7(6) .
O24 C85 N18 121.4(7) .
N15 C85 N18 115.9(6) .
N18 C87 C88 110.8(7) .
N18 C87 C86 110.3(8) .
C88 C87 C86 112.6(8) .
N15 C90 C89 110.3(8) .
N15 C90 C91 107.5(7) .
C89 C90 C91 114.7(10) .
N16 C92 N17 127.9(7) .
N16 C92 C94 114.8(7) .
N17 C92 C94 117.3(6) .
N19 C93 C94 121.9(7) .
C93 C94 C95 119.4(7) .
C93 C94 C92 118.9(6) .
C95 C94 C92 121.6(7) .
C96 C95 C94 118.0(7) .
C97 C96 C95 120.3(7) .
N19 C97 C96 121.4(7) .
N20 C98 C99 123.5(7) .
C98 C99 C100 117.3(7) .
C98 C99 C52 121.2(6) 1_574
C100 C99 C52 121.5(7) 1_574
C101 C100 C99 118.7(8) .
C100 C101 C102 119.7(7) .
N20 C102 C101 121.1(7) .
C103 C104 C105 119.8(18) .
C106 C105 C104 119.5(17) .
C105 C106 C107 121.5(17) .
C108 C107 C106 119.7(19) .
C107 C108 C109 120.3(19) .
N10 Cu1 N9 177.7(3) .
N10 Cu1 O12 90.2(2) .
N9 Cu1 O12 88.9(2) .
N10 Cu1 O14 90.2(2) .
N9 Cu1 O14 90.7(2) .
O12 Cu1 O14 178.3(2) .
N10 Cu1 O13 94.5(2) .
N9 Cu1 O13 87.7(2) .
O12 Cu1 O13 90.9(2) .
O14 Cu1 O13 87.4(2) .
N10 Cu1 O11 88.0(2) .
N9 Cu1 O11 89.9(2) .
O12 Cu1 O11 88.7(2) .
O14 Cu1 O11 93.0(2) .
O13 Cu1 O11 177.5(2) .
O2 Cu2 O3 179.5(2) .
O2 Cu2 N19 90.4(2) .
O3 Cu2 N19 89.2(2) .
O2 Cu2 N20 90.2(2) .
O3 Cu2 N20 90.2(2) .
N19 Cu2 N20 178.9(2) .
O2 Cu2 O4 91.27(18) .
O3 Cu2 O4 88.59(19) .
N19 Cu2 O4 91.1(2) .
N20 Cu2 O4 87.9(2) .
O2 Cu2 O1 87.73(19) .
O3 Cu2 O1 92.42(19) .
N19 Cu2 O1 90.2(2) .
N20 Cu2 O1 90.8(2) .
O4 Cu2 O1 178.40(17) .
C51 N1 N2 123.6(7) .
C51 N1 C54 121.6(7) .
N2 N1 C54 114.6(6) .
C52 N2 N1 114.3(6) .
C52 N3 N4 113.8(6) .
C51 N4 N3 124.3(6) .
C51 N4 C57 122.6(7) .
N3 N4 C57 113.1(6) .
C62 N5 N6 123.2(6) .
C62 N5 C64 122.7(6) .
N6 N5 C64 114.0(6) .
C66 N6 N5 114.8(6) .
C62 N7 N8 123.9(6) .
C62 N7 C60 120.9(6) .
N8 N7 C60 114.9(5) .
C66 N8 N7 114.2(6) .
C67 N9 C71 117.5(6) .
C67 N9 Cu1 120.0(5) .
C71 N9 Cu1 122.5(5) .
C72 N10 C76 117.7(6) .
C72 N10 Cu1 123.6(5) .
C76 N10 Cu1 118.6(5) .
C77 N11 N12 114.1(5) .
C84 N12 N11 123.4(6) .
C84 N12 C82 120.1(6) .
N11 N12 C82 116.2(5) .
C84 N13 N14 124.2(6) .
C84 N13 C79 122.3(6) .
N14 N13 C79 113.5(6) .
C77 N14 N13 114.0(6) .
C85 N15 N16 123.7(6) .
C85 N15 C90 121.3(6) .
N16 N15 C90 114.3(6) .
C92 N16 N15 114.6(6) .
C92 N17 N18 114.4(6) .
N17 N18 C85 123.0(6) .
N17 N18 C87 115.2(6) .
C85 N18 C87 121.4(6) .
C97 N19 C93 119.1(6) .
C97 N19 Cu2 122.3(5) .
C93 N19 Cu2 118.6(5) .
C98 N20 C102 119.6(7) .
C98 N20 Cu2 120.3(5) .
C102 N20 Cu2 120.0(5) .
C2 O1 Cu2 118.4(4) .
C4 O2 Cu2 124.5(5) .
C7 O3 Cu2 125.1(5) .
C9 O4 Cu2 120.8(4) .
C14 O5 Tb2 134.0(7) .
C12 O6 Tb2 135.5(6) .
C17 O7 Tb2 136.1(6) .
C19 O8 Tb2 138.2(5) .
C22 O9 Tb2 137.2(5) .
C24 O10 Tb2 136.0(6) .
C27 O11 Cu1 122.5(5) .
C29 O12 Cu1 126.0(5) .
C34 O13 Cu1 121.4(6) .
C32 O14 Cu1 124.3(5) .
C39 O15 Tb1 138.1(5) .
C37 O16 Tb1 134.9(5) .
C44 O17 Tb1 136.6(6) .
C42 O18 Tb1 136.4(5) .
C47 O19 Tb1 136.2(6) .
C49 O20 Tb1 132.2(6) .
C51 O21 Tb1 140.3(5) .
C62 O22 Tb1 174.6(6) .
C84 O23 Tb2 159.4(5) .
C85 O24 Tb2 144.3(5) .
O22 Tb1 O19 146.9(2) .
O22 Tb1 O18 95.35(18) .
O19 Tb1 O18 77.87(19) .
O22 Tb1 O21 143.6(2) .
O19 Tb1 O21 69.5(2) .
O18 Tb1 O21 96.10(18) .
O22 Tb1 O15 90.61(18) .
O19 Tb1 O15 76.37(19) .
O18 Tb1 O15 141.03(18) .
O21 Tb1 O15 101.61(18) .
O22 Tb1 O17 75.8(2) .
O19 Tb1 O17 129.6(2) .
O18 Tb1 O17 70.97(18) .
O21 Tb1 O17 75.54(18) .
O15 Tb1 O17 147.16(18) .
O22 Tb1 O16 80.0(2) .
O19 Tb1 O16 121.96(19) .
O18 Tb1 O16 148.46(18) .
O21 Tb1 O16 72.29(19) .
O15 Tb1 O16 70.50(17) .
O17 Tb1 O16 77.68(17) .
O22 Tb1 O20 73.7(2) .
O19 Tb1 O20 73.3(2) .
O18 Tb1 O20 72.66(18) .
O21 Tb1 O20 142.7(2) .
O15 Tb1 O20 72.22(17) .
O17 Tb1 O20 129.30(17) .
O16 Tb1 O20 133.58(19) .
O6 Tb2 O9 77.4(2) .
O6 Tb2 O23 145.42(19) .
O9 Tb2 O23 96.32(18) .
O6 Tb2 O8 125.13(19) .
O9 Tb2 O8 145.45(19) .
O23 Tb2 O8 78.50(18) .
O6 Tb2 O5 73.1(2) .
O9 Tb2 O5 75.06(19) .
O23 Tb2 O5 72.4(2) .
O8 Tb2 O5 132.92(18) .
O6 Tb2 O24 69.05(19) .
O9 Tb2 O24 90.23(17) .
O23 Tb2 O24 145.50(19) .
O8 Tb2 O24 77.10(17) .
O5 Tb2 O24 141.6(2) .
O6 Tb2 O7 76.94(19) .
O9 Tb2 O7 143.79(19) .
O23 Tb2 O7 90.60(18) .
O8 Tb2 O7 70.76(18) .
O5 Tb2 O7 73.32(19) .
O24 Tb2 O7 103.82(18) .
O6 Tb2 O10 128.75(19) .
O9 Tb2 O10 71.20(19) .
O23 Tb2 O10 78.54(19) .
O8 Tb2 O10 74.30(18) .
O5 Tb2 O10 132.1(2) .
O24 Tb2 O10 71.63(19) .
O7 Tb2 O10 144.83(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 F3 1.255(11) .
C1 F2 1.262(9) .
C1 F1 1.325(14) .
C1 C2 1.553(10) .
C2 O1 1.233(8) .
C2 C3 1.397(9) .
C3 C4 1.360(10) .
C4 O2 1.263(8) .
C4 C5 1.518(10) .
C5 F6 1.308(9) .
C5 F5 1.324(10) .
C5 F4 1.335(9) .
C6 F8 1.288(10) .
C6 F9 1.298(12) .
C6 F7 1.327(11) .
C6 C7 1.547(12) .
C7 O3 1.248(9) .
C7 C8 1.384(10) .
C8 C9 1.391(10) .
C9 O4 1.232(8) .
C9 C10 1.545(10) .
C10 F11 1.295(10) .
C10 F10 1.318(9) .
C10 F12 1.329(12) .
C11 F13 1.296(15) .
C11 F14 1.311(14) .
C11 F15 1.341(14) .
C11 C12 1.494(15) .
C12 O6 1.263(11) .
C12 C13 1.361(14) .
C13 C14 1.383(14) .
C14 O5 1.241(11) .
C14 C15 1.514(15) .
C15 F18 1.313(15) .
C15 F16 1.327(17) .
C15 F17 1.35(2) .
C16 F21 1.283(12) .
C16 F20 1.305(11) .
C16 F19 1.341(12) .
C16 C17 1.545(13) .
C17 O7 1.240(9) .
C17 C18 1.391(12) .
C18 C19 1.382(12) .
C19 O8 1.257(8) .
C19 C20 1.532(13) .
C20 F23 1.286(11) .
C20 F24 1.309(11) .
C20 F22 1.311(15) .
C21 F27 1.309(14) .
C21 F25 1.309(12) .
C21 F26 1.309(14) .
C21 C22 1.507(12) .
C22 O9 1.269(10) .
C22 C23 1.391(12) .
C23 C24 1.396(11) .
C24 O10 1.229(9) .
C24 C25 1.557(13) .
C25 F30 1.259(13) .
C25 F29 1.280(12) .
C25 F28 1.327(12) .
C26 F31 1.261(12) .
C26 F32 1.317(12) .
C26 F33 1.333(13) .
C26 C27 1.526(14) .
C27 O11 1.225(10) .
C27 C28 1.397(11) .
C28 C29 1.396(12) .
C29 O12 1.234(9) .
C29 C30 1.530(12) .
C30 F36 1.307(11) .
C30 F34 1.312(13) .
C30 F35 1.329(13) .
C31 F37 1.311(11) .
C31 F38 1.313(12) .
C31 F39 1.325(11) .
C31 C32 1.539(11) .
C32 O14 1.233(9) .
C32 C33 1.378(11) .
C33 C34 1.405(11) .
C34 O13 1.236(11) .
C34 C35 1.541(15) .
C35 F42 1.234(16) .
C35 F40 1.265(12) .
C35 F41 1.380(15) .
C36 F45 1.260(13) .
C36 F43 1.264(12) .
C36 F44 1.322(14) .
C36 C37 1.531(13) .
C37 O16 1.255(8) .
C37 C38 1.367(10) .
C38 C39 1.372(11) .
C39 O15 1.231(8) .
C39 C40 1.518(11) .
C40 F47 1.275(11) .
C40 F46 1.317(13) .
C40 F48 1.327(10) .
C41 F51 1.311(10) .
C41 F49 1.316(11) .
C41 F50 1.317(10) .
C41 C42 1.559(11) .
C42 O18 1.268(8) .
C42 C43 1.355(12) .
C43 C44 1.386(12) .
C44 O17 1.230(8) .
C44 C45 1.531(12) .
C45 F54' 1.298(11) .
C45 F54 1.308(10) .
C45 F53' 1.316(12) .
C45 F53 1.315(9) .
C45 F52' 1.329(11) .
C45 F52 1.330(10) .
C46 F55 1.310(13) .
C46 F56 1.323(15) .
C46 F57 1.334(13) .
C46 C47 1.532(15) .
C47 O19 1.227(10) .
C47 C48 1.380(14) .
C48 C49 1.388(15) .
C49 O20 1.259(11) .
C49 C50 1.539(15) .
C50 F59 1.297(15) .
C50 F60 1.32(2) .
C50 F58 1.332(15) .
C51 O21 1.249(9) .
C51 N4 1.348(10) .
C51 N1 1.362(9) .
C52 N2 1.317(10) .
C52 N3 1.320(9) .
C52 C99 1.469(10) 1_536
C53 C54 1.495(12) .
C54 N1 1.482(10) .
C54 C55 1.495(12) .
C56 C57 1.557(15) .
C57 C58 1.468(13) .
C57 N4 1.491(9) .
C59 C60 1.541(11) .
C60 N7 1.471(9) .
C60 C61 1.491(11) .
C62 O22 1.238(8) .
C62 N7 1.348(9) .
C62 N5 1.354(9) .
C63 C64 1.526(14) .
C64 N5 1.466(10) .
C64 C65 1.493(12) .
C66 N8 1.322(9) .
C66 N6 1.329(9) .
C66 C68 1.481(10) .
C67 N9 1.339(8) .
C67 C68 1.363(10) .
C68 C69 1.399(10) .
C69 C70 1.396(10) .
C70 C71 1.339(11) .
C71 N9 1.343(9) .
C72 N10 1.335(8) .
C72 C73 1.359(10) .
C73 C74 1.368(10) .
C74 C75 1.380(10) .
C75 C76 1.384(10) .
C75 C77 1.490(9) .
C76 N10 1.343(8) .
C77 N11 1.319(9) .
C77 N14 1.336(8) .
C78 C79 1.514(11) .
C79 N13 1.473(9) .
C79 C80 1.497(12) .
C81 C82 1.482(10) .
C82 N12 1.480(9) .
C82 C83 1.497(12) .
C84 O23 1.246(8) .
C84 N13 1.347(9) .
C84 N12 1.365(8) .
C85 O24 1.238(8) .
C85 N15 1.344(9) .
C85 N18 1.371(8) .
C86 C87 1.501(13) .
C87 N18 1.456(10) .
C87 C88 1.495(13) .
C89 C90 1.501(14) .
C90 N15 1.460(9) .
C90 C91 1.538(14) .
C92 N16 1.316(9) .
C92 N17 1.325(9) .
C92 C94 1.485(9) .
C93 N19 1.352(9) .
C93 C94 1.359(10) .
C94 C95 1.389(9) .
C95 C96 1.375(10) .
C96 C97 1.370(11) .
C97 N19 1.331(8) .
C98 N20 1.318(9) .
C98 C99 1.381(10) .
C99 C100 1.405(10) .
C99 C52 1.469(10) 1_574
C100 C101 1.379(11) .
C101 C102 1.384(11) .
C102 N20 1.332(9) .
C103 C104 1.388(19) .
C104 C105 1.44(2) .
C105 C106 1.42(2) .
C106 C107 1.51(2) .
C107 C108 1.43(2) .
C108 C109 1.50(2) .
Cu1 N10 1.999(6) .
Cu1 N9 2.014(6) .
Cu1 O12 2.038(5) .
Cu1 O14 2.049(5) .
Cu1 O13 2.161(6) .
Cu1 O11 2.167(5) .
Cu2 O2 1.994(5) .
Cu2 O3 1.999(5) .
Cu2 N19 2.003(6) .
Cu2 N20 2.014(6) .
Cu2 O4 2.231(4) .
Cu2 O1 2.238(4) .
N1 N2 1.365(8) .
N3 N4 1.369(8) .
N5 N6 1.357(8) .
N7 N8 1.363(8) .
N11 N12 1.368(7) .
N13 N14 1.360(8) .
N15 N16 1.367(8) .
N17 N18 1.367(8) .
O5 Tb2 2.347(6) .
O6 Tb2 2.311(6) .
O7 Tb2 2.369(5) .
O8 Tb2 2.333(5) .
O9 Tb2 2.322(5) .
O10 Tb2 2.383(6) .
O15 Tb1 2.350(4) .
O16 Tb1 2.382(5) .
O17 Tb1 2.359(5) .
O18 Tb1 2.340(5) .
O19 Tb1 2.331(6) .
O20 Tb1 2.383(5) .
O21 Tb1 2.341(5) .
O22 Tb1 2.308(5) .
O23 Tb2 2.328(5) .
O24 Tb2 2.364(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
F3 C1 C2 O1 176.2(9) . .
F2 C1 C2 O1 47.3(13) . .
F1 C1 C2 O1 -66.5(10) . .
F3 C1 C2 C3 -5.4(14) . .
F2 C1 C2 C3 -134.2(10) . .
F1 C1 C2 C3 112.0(10) . .
O1 C2 C3 C4 -1.1(14) . .
C1 C2 C3 C4 -179.2(8) . .
C2 C3 C4 O2 -0.5(13) . .
C2 C3 C4 C5 -179.3(7) . .
O2 C4 C5 F6 171.0(7) . .
C3 C4 C5 F6 -10.0(11) . .
O2 C4 C5 F5 -68.0(8) . .
C3 C4 C5 F5 111.0(8) . .
O2 C4 C5 F4 50.4(9) . .
C3 C4 C5 F4 -130.6(8) . .
F8 C6 C7 O3 -49.6(11) . .
F9 C6 C7 O3 71.3(10) . .
F7 C6 C7 O3 -169.9(8) . .
F8 C6 C7 C8 132.0(9) . .
F9 C6 C7 C8 -107.2(10) . .
F7 C6 C7 C8 11.6(12) . .
O3 C7 C8 C9 2.9(15) . .
C6 C7 C8 C9 -179.0(8) . .
C7 C8 C9 O4 1.2(14) . .
C7 C8 C9 C10 -178.5(8) . .
O4 C9 C10 F11 -64.1(10) . .
C8 C9 C10 F11 115.7(9) . .
O4 C9 C10 F10 173.3(7) . .
C8 C9 C10 F10 -6.9(12) . .
O4 C9 C10 F12 53.7(9) . .
C8 C9 C10 F12 -126.4(8) . .
F13 C11 C12 O6 171.1(10) . .
F14 C11 C12 O6 -64.2(14) . .
F15 C11 C12 O6 51.3(14) . .
F13 C11 C12 C13 -12.9(16) . .
F14 C11 C12 C13 111.8(13) . .
F15 C11 C12 C13 -132.7(12) . .
O6 C12 C13 C14 2.5(17) . .
C11 C12 C13 C14 -172.9(10) . .
C12 C13 C14 O5 -0.4(18) . .
C12 C13 C14 C15 179.4(11) . .
O5 C14 C15 F18 -55.9(18) . .
C13 C14 C15 F18 124.2(14) . .
O5 C14 C15 F16 178.5(13) . .
C13 C14 C15 F16 -1(2) . .
O5 C14 C15 F17 61.4(15) . .
C13 C14 C15 F17 -118.5(14) . .
F21 C16 C17 O7 43.7(12) . .
F20 C16 C17 O7 167.5(9) . .
F19 C16 C17 O7 -75.1(11) . .
F21 C16 C17 C18 -135.1(9) . .
F20 C16 C17 C18 -11.3(14) . .
F19 C16 C17 C18 106.2(10) . .
O7 C17 C18 C19 2.1(14) . .
C16 C17 C18 C19 -179.4(8) . .
C17 C18 C19 O8 -0.5(13) . .
C17 C18 C19 C20 177.7(9) . .
O8 C19 C20 F23 -47.1(14) . .
C18 C19 C20 F23 134.5(11) . .
O8 C19 C20 F24 -167.4(8) . .
C18 C19 C20 F24 14.2(14) . .
O8 C19 C20 F22 71.2(10) . .
C18 C19 C20 F22 -107.1(11) . .
F27 C21 C22 O9 -75.3(12) . .
F25 C21 C22 O9 43.4(13) . .
F26 C21 C22 O9 161.5(9) . .
F27 C21 C22 C23 104.1(12) . .
F25 C21 C22 C23 -137.2(10) . .
F26 C21 C22 C23 -19.2(14) . .
O9 C22 C23 C24 -0.6(14) . .
C21 C22 C23 C24 -179.9(9) . .
C22 C23 C24 O10 -1.6(14) . .
C22 C23 C24 C25 178.2(9) . .
O10 C24 C25 F30 102.8(11) . .
C23 C24 C25 F30 -77.0(12) . .
O10 C24 C25 F29 -20.8(14) . .
C23 C24 C25 F29 159.3(10) . .
O10 C24 C25 F28 -135.8(9) . .
C23 C24 C25 F28 44.3(13) . .
F31 C26 C27 O11 -175.2(11) . .
F32 C26 C27 O11 -52.5(12) . .
F33 C26 C27 O11 61.4(11) . .
F31 C26 C27 C28 4.5(16) . .
F32 C26 C27 C28 127.2(10) . .
F33 C26 C27 C28 -118.9(10) . .
O11 C27 C28 C29 0.2(16) . .
C26 C27 C28 C29 -179.4(9) . .
C27 C28 C29 O12 -4.6(15) . .
C27 C28 C29 C30 171.9(9) . .
O12 C29 C30 F36 -47.1(12) . .
C28 C29 C30 F36 135.8(10) . .
O12 C29 C30 F34 73.2(11) . .
C28 C29 C30 F34 -103.8(12) . .
O12 C29 C30 F35 -168.5(8) . .
C28 C29 C30 F35 14.5(13) . .
F37 C31 C32 O14 56.9(11) . .
F38 C31 C32 O14 178.2(8) . .
F39 C31 C32 O14 -62.0(10) . .
F37 C31 C32 C33 -125.8(9) . .
F38 C31 C32 C33 -4.5(12) . .
F39 C31 C32 C33 115.3(9) . .
O14 C32 C33 C34 8.8(14) . .
C31 C32 C33 C34 -168.0(8) . .
C32 C33 C34 O13 -1.8(14) . .
C32 C33 C34 C35 177.9(9) . .
O13 C34 C35 F42 177.4(12) . .
C33 C34 C35 F42 -2.3(17) . .
O13 C34 C35 F40 -53.3(15) . .
C33 C34 C35 F40 127.1(11) . .
O13 C34 C35 F41 58.4(12) . .
C33 C34 C35 F41 -121.3(10) . .
F45 C36 C37 O16 56.2(13) . .
F43 C36 C37 O16 -173.6(11) . .
F44 C36 C37 O16 -61.9(13) . .
F45 C36 C37 C38 -124.7(10) . .
F43 C36 C37 C38 5.6(17) . .
F44 C36 C37 C38 117.3(11) . .
O16 C37 C38 C39 0.8(14) . .
C36 C37 C38 C39 -178.2(9) . .
C37 C38 C39 O15 3.7(14) . .
C37 C38 C39 C40 -179.4(8) . .
O15 C39 C40 F47 -171.0(9) . .
C38 C39 C40 F47 11.7(14) . .
O15 C39 C40 F46 65.9(10) . .
C38 C39 C40 F46 -111.4(10) . .
O15 C39 C40 F48 -49.3(12) . .
C38 C39 C40 F48 133.4(9) . .
F51 C41 C42 O18 86.3(9) . .
F49 C41 C42 O18 -34.1(10) . .
F50 C41 C42 O18 -153.5(7) . .
F51 C41 C42 C43 -90.2(10) . .
F49 C41 C42 C43 149.3(8) . .
F50 C41 C42 C43 29.9(11) . .
O18 C42 C43 C44 -0.5(14) . .
C41 C42 C43 C44 175.4(8) . .
C42 C43 C44 O17 2.5(14) . .
C42 C43 C44 C45 179.6(8) . .
O17 C44 C45 F54' 27(2) . .
C43 C44 C45 F54' -151(2) . .
O17 C44 C45 F54 -29.5(14) . .
C43 C44 C45 F54 153.0(12) . .
O17 C44 C45 F53' -94(2) . .
C43 C44 C45 F53' 89(2) . .
O17 C44 C45 F53 -152.4(12) . .
C43 C44 C45 F53 30.1(15) . .
O17 C44 C45 F52' 148(2) . .
C43 C44 C45 F52' -29(2) . .
O17 C44 C45 F52 89.0(13) . .
C43 C44 C45 F52 -88.4(13) . .
F55 C46 C47 O19 -171.0(9) . .
F56 C46 C47 O19 -47.4(14) . .
F57 C46 C47 O19 68.6(14) . .
F55 C46 C47 C48 12.0(15) . .
F56 C46 C47 C48 135.5(12) . .
F57 C46 C47 C48 -108.4(13) . .
O19 C47 C48 C49 1.4(18) . .
C46 C47 C48 C49 178.0(10) . .
C47 C48 C49 O20 1.7(18) . .
C47 C48 C49 C50 -178.0(11) . .
O20 C49 C50 F59 -176.2(12) . .
C48 C49 C50 F59 4(2) . .
O20 C49 C50 F60 -49.3(15) . .
C48 C49 C50 F60 130.4(14) . .
O20 C49 C50 F58 67.8(16) . .
C48 C49 C50 F58 -112.4(13) . .
N9 C67 C68 C69 -0.7(12) . .
N9 C67 C68 C66 -178.1(7) . .
N8 C66 C68 C67 175.7(7) . .
N6 C66 C68 C67 -4.2(11) . .
N8 C66 C68 C69 -1.6(11) . .
N6 C66 C68 C69 178.5(7) . .
C67 C68 C69 C70 1.8(13) . .
C66 C68 C69 C70 179.2(8) . .
C68 C69 C70 C71 -1.2(14) . .
C69 C70 C71 N9 -0.6(15) . .
N10 C72 C73 C74 0.5(13) . .
C72 C73 C74 C75 0.9(13) . .
C73 C74 C75 C76 -0.4(11) . .
C73 C74 C75 C77 -179.6(7) . .
C74 C75 C76 N10 -1.5(11) . .
C77 C75 C76 N10 177.7(6) . .
C74 C75 C77 N11 -8.6(11) . .
C76 C75 C77 N11 172.2(7) . .
C74 C75 C77 N14 173.1(7) . .
C76 C75 C77 N14 -6.1(10) . .
N19 C93 C94 C95 -1.6(11) . .
N19 C93 C94 C92 -177.2(6) . .
N16 C92 C94 C93 2.6(10) . .
N17 C92 C94 C93 -179.5(7) . .
N16 C92 C94 C95 -172.9(7) . .
N17 C92 C94 C95 5.0(11) . .
C93 C94 C95 C96 0.7(12) . .
C92 C94 C95 C96 176.1(7) . .
C94 C95 C96 C97 0.4(12) . .
C95 C96 C97 N19 -0.5(13) . .
N20 C98 C99 C100 -1.7(12) . .
N20 C98 C99 C52 177.1(7) . 1_574
C98 C99 C100 C101 -0.9(12) . .
C52 C99 C100 C101 -179.7(8) 1_574 .
C99 C100 C101 C102 1.7(13) . .
C100 C101 C102 N20 -0.1(13) . .
C103 C104 C105 C106 -179.1(17) . .
C104 C105 C106 C107 174.1(17) . .
C105 C106 C107 C108 -174.2(15) . .
C106 C107 C108 C109 175.3(16) . .
O21 C51 N1 N2 -177.9(7) . .
N4 C51 N1 N2 1.1(12) . .
O21 C51 N1 C54 -2.2(12) . .
N4 C51 N1 C54 176.8(7) . .
C53 C54 N1 C51 124.3(9) . .
C55 C54 N1 C51 -110.7(10) . .
C53 C54 N1 N2 -59.6(9) . .
C55 C54 N1 N2 65.3(10) . .
N3 C52 N2 N1 0.0(13) . .
C99 C52 N2 N1 177.2(7) 1_536 .
C51 N1 N2 C52 -0.6(12) . .
C54 N1 N2 C52 -176.6(7) . .
N2 C52 N3 N4 0.2(13) . .
C99 C52 N3 N4 -177.1(7) 1_536 .
O21 C51 N4 N3 178.0(8) . .
N1 C51 N4 N3 -0.9(13) . .
O21 C51 N4 C57 -0.8(14) . .
N1 C51 N4 C57 -179.7(8) . .
C52 N3 N4 C51 0.3(12) . .
C52 N3 N4 C57 179.2(8) . .
C58 C57 N4 C51 115.0(10) . .
C56 C57 N4 C51 -119.2(9) . .
C58 C57 N4 N3 -63.9(12) . .
C56 C57 N4 N3 61.8(9) . .
O22 C62 N5 N6 -177.0(8) . .
N7 C62 N5 N6 5.1(12) . .
O22 C62 N5 C64 -0.1(13) . .
N7 C62 N5 C64 -177.9(8) . .
C65 C64 N5 C62 -111.4(9) . .
C63 C64 N5 C62 122.1(9) . .
C65 C64 N5 N6 65.8(10) . .
C63 C64 N5 N6 -60.7(10) . .
N8 C66 N6 N5 0.1(12) . .
C68 C66 N6 N5 -179.9(7) . .
C62 N5 N6 C66 -3.1(12) . .
C64 N5 N6 C66 179.7(7) . .
O22 C62 N7 N8 177.7(7) . .
N5 C62 N7 N8 -4.5(11) . .
O22 C62 N7 C60 4.3(11) . .
N5 C62 N7 C60 -177.8(7) . .
C61 C60 N7 C62 -140.2(8) . .
C59 C60 N7 C62 96.4(8) . .
C61 C60 N7 N8 45.9(10) . .
C59 C60 N7 N8 -77.6(8) . .
N6 C66 N8 N7 0.5(12) . .
C68 C66 N8 N7 -179.5(6) . .
C62 N7 N8 C66 1.8(10) . .
C60 N7 N8 C66 175.5(6) . .
C68 C67 N9 C71 -1.1(11) . .
C68 C67 N9 Cu1 -179.8(6) . .
C70 C71 N9 C67 1.8(13) . .
C70 C71 N9 Cu1 -179.6(7) . .
C73 C72 N10 C76 -2.3(11) . .
C73 C72 N10 Cu1 174.1(6) . .
C75 C76 N10 C72 2.8(11) . .
C75 C76 N10 Cu1 -173.8(5) . .
N14 C77 N11 N12 -3.9(12) . .
C75 C77 N11 N12 178.1(6) . .
O23 C84 N12 N11 172.9(7) . .
N13 C84 N12 N11 -4.6(11) . .
O23 C84 N12 C82 -1.3(11) . .
N13 C84 N12 C82 -178.8(7) . .
C77 N11 N12 C84 6.4(10) . .
C77 N11 N12 C82 -179.2(6) . .
C81 C82 N12 C84 -145.6(8) . .
C83 C82 N12 C84 89.2(8) . .
C81 C82 N12 N11 39.8(10) . .
C83 C82 N12 N11 -85.4(8) . .
O23 C84 N13 N14 -177.5(7) . .
N12 C84 N13 N14 -0.1(11) . .
O23 C84 N13 C79 2.0(12) . .
N12 C84 N13 C79 179.5(7) . .
C80 C79 N13 C84 -115.0(8) . .
C78 C79 N13 C84 119.6(8) . .
C80 C79 N13 N14 64.7(9) . .
C78 C79 N13 N14 -60.8(9) . .
N11 C77 N14 N13 -0.2(12) . .
C75 C77 N14 N13 177.8(6) . .
C84 N13 N14 C77 2.4(11) . .
C79 N13 N14 C77 -177.2(7) . .
O24 C85 N15 N16 -173.1(7) . .
N18 C85 N15 N16 7.3(11) . .
O24 C85 N15 C90 -3.0(12) . .
N18 C85 N15 C90 177.4(7) . .
C89 C90 N15 C85 134.9(9) . .
C91 C90 N15 C85 -99.5(10) . .
C89 C90 N15 N16 -54.2(10) . .
C91 C90 N15 N16 71.5(10) . .
N17 C92 N16 N15 0.8(12) . .
C94 C92 N16 N15 178.4(6) . .
C85 N15 N16 C92 -4.5(11) . .
C90 N15 N16 C92 -175.2(7) . .
N16 C92 N17 N18 -0.3(11) . .
C94 C92 N17 N18 -177.9(6) . .
C92 N17 N18 C85 3.4(10) . .
C92 N17 N18 C87 176.6(7) . .
O24 C85 N18 N17 173.6(7) . .
N15 C85 N18 N17 -6.7(10) . .
O24 C85 N18 C87 0.9(11) . .
N15 C85 N18 C87 -179.5(7) . .
C88 C87 N18 N17 -73.3(9) . .
C86 C87 N18 N17 52.0(10) . .
C88 C87 N18 C85 100.0(9) . .
C86 C87 N18 C85 -134.7(8) . .
C96 C97 N19 C93 -0.4(11) . .
C96 C97 N19 Cu2 -177.1(6) . .
C94 C93 N19 C97 1.5(11) . .
C94 C93 N19 Cu2 178.3(5) . .
C99 C98 N20 C102 3.4(11) . .
C99 C98 N20 Cu2 -175.4(6) . .
C101 C102 N20 C98 -2.4(11) . .
C101 C102 N20 Cu2 176.3(6) . .
C3 C2 O1 Cu2 -13.7(11) . .
C1 C2 O1 Cu2 164.5(6) . .
C3 C4 O2 Cu2 19.6(11) . .
C5 C4 O2 Cu2 -161.6(5) . .
C8 C7 O3 Cu2 -13.1(12) . .
C6 C7 O3 Cu2 168.7(5) . .
C8 C9 O4 Cu2 4.8(11) . .
C10 C9 O4 Cu2 -175.5(5) . .
C13 C14 O5 Tb2 -0.3(16) . .
C15 C14 O5 Tb2 179.8(8) . .
C13 C12 O6 Tb2 -3.8(15) . .
C11 C12 O6 Tb2 171.8(7) . .
C18 C17 O7 Tb2 -3.7(14) . .
C16 C17 O7 Tb2 177.6(6) . .
C18 C19 O8 Tb2 0.6(13) . .
C20 C19 O8 Tb2 -177.6(7) . .
C23 C22 O9 Tb2 -5.8(14) . .
C21 C22 O9 Tb2 173.5(6) . .
C23 C24 O10 Tb2 9.9(14) . .
C25 C24 O10 Tb2 -169.9(6) . .
C28 C27 O11 Cu1 2.9(13) . .
C26 C27 O11 Cu1 -177.5(6) . .
C28 C29 O12 Cu1 4.5(12) . .
C30 C29 O12 Cu1 -172.1(6) . .
C33 C34 O13 Cu1 -19.1(12) . .
C35 C34 O13 Cu1 161.3(7) . .
C33 C32 O14 Cu1 8.6(12) . .
C31 C32 O14 Cu1 -174.5(5) . .
C38 C39 O15 Tb1 -0.4(13) . .
C40 C39 O15 Tb1 -177.4(6) . .
C38 C37 O16 Tb1 -8.6(14) . .
C36 C37 O16 Tb1 170.5(7) . .
C43 C44 O17 Tb1 -4.4(14) . .
C45 C44 O17 Tb1 178.4(6) . .
C43 C42 O18 Tb1 0.4(13) . .
C41 C42 O18 Tb1 -175.8(5) . .
C48 C47 O19 Tb1 0.1(16) . .
C46 C47 O19 Tb1 -176.6(7) . .
C48 C49 O20 Tb1 -6.0(16) . .
C50 C49 O20 Tb1 173.7(8) . .
N4 C51 O21 Tb1 88.9(10) . .
N1 C51 O21 Tb1 -92.2(10) . .
N13 C84 O23 Tb2 -71.9(18) . .
N12 C84 O23 Tb2 110.8(13) . .
N15 C85 O24 Tb2 -67.8(11) . .
N18 C85 O24 Tb2 111.8(8) . .
