#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002488.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_7002488
loop_
_publ_author_name
'Zhou, Na'
'Ma, Yue'
'Wang, Chao'
'Feng Xu, Gong'
'Tang, Jin-Kui'
'Xu, Jin-Xia'
'Yan, Shi-Ping'
'Cheng, Peng'
'Li, Li-Cun'
'Liao, Dai-Zheng'
_publ_section_title
;
 A monometallic tri-spin single-molecule magnet based on rare earth
 radicals
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8489
_journal_page_last               8492
_journal_paper_doi               10.1039/b908639k
_journal_year                    2009
_chemical_formula_sum            'C45 H45 F18 N4 O12 Tb'
_chemical_formula_weight         1334.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                98.01(3)
_cell_angle_beta                 104.14(3)
_cell_angle_gamma                111.57(3)
_cell_formula_units_Z            2
_cell_length_a                   12.339(3)
_cell_length_b                   14.369(3)
_cell_length_c                   17.679(3)
_cell_measurement_reflns_used    26102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      3.08
_cell_volume                     2733.9(14)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27817
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.8416
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1334
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.576
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         12469
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+1.5657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                10751
_reflns_number_total             12469
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908639k.txt
_cod_data_source_block           c081022j-tb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002488
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 0.543872(10) 0.744438(9) 0.292783(7) 0.03274(3) Uani 1 1 d . A .
F1 F 0.8065(3) 0.6598(3) 0.1563(3) 0.1018(16) Uani 0.552(3) 1 d PDU A 1
F2 F 0.7799(3) 0.5353(3) 0.2066(3) 0.1054(15) Uani 0.552(3) 1 d PDU A 1
F3 F 0.6840(3) 0.5130(4) 0.0806(2) 0.1098(17) Uani 0.552(3) 1 d PDU A 1
F1' F 0.8136(4) 0.5879(5) 0.2170(3) 0.102(2) Uani 0.448(3) 1 d PDU A 2
F2' F 0.6913(4) 0.4733(3) 0.1177(4) 0.0991(19) Uani 0.448(3) 1 d PDU A 2
F3' F 0.7572(5) 0.6328(5) 0.1124(4) 0.118(2) Uani 0.448(3) 1 d PU A 2
F4 F 0.21411(19) 0.47218(16) 0.05098(13) 0.0885(8) Uani 1 1 d U A .
F5 F 0.19662(19) 0.40751(18) 0.14878(14) 0.0967(8) Uani 1 1 d U A .
F6 F 0.26884(18) 0.35179(14) 0.06569(14) 0.0923(8) Uani 1 1 d U A .
F7 F 0.2099(2) 0.5925(2) 0.40757(16) 0.1283(11) Uani 1 1 d U . .
F8 F 0.3063(2) 0.6675(2) 0.52972(13) 0.1270(10) Uani 1 1 d DU . .
F9 F 0.3447(2) 0.55270(18) 0.47192(17) 0.1267(9) Uani 1 1 d U . .
F10 F 0.6825(4) 1.0614(2) 0.5066(2) 0.1194(15) Uani 0.713(3) 1 d PU B 3
F11 F 0.7721(3) 0.9852(3) 0.5716(2) 0.1163(15) Uani 0.713(3) 1 d PDU B 3
F12 F 0.6174(3) 0.9936(3) 0.5950(2) 0.1380(16) Uani 0.713(3) 1 d PDU B 3
F10' F 0.6072(6) 1.0265(5) 0.5688(5) 0.094(3) Uani 0.287(3) 1 d PDU B 4
F11' F 0.7730(6) 1.0279(7) 0.5342(5) 0.107(3) Uani 0.287(3) 1 d PDU B 4
F12' F 0.7052(9) 0.9465(6) 0.6065(4) 0.122(4) Uani 0.287(3) 1 d PDU B 4
F13 F 0.9173(3) 1.0568(3) 0.3397(2) 0.1212(17) Uani 0.678(3) 1 d PDU C 5
F14 F 0.9369(4) 1.0432(3) 0.2261(2) 0.1352(18) Uani 0.678(3) 1 d PDU C 5
F15 F 0.9756(3) 0.9446(3) 0.2974(3) 0.1253(17) Uani 0.678(3) 1 d PDU C 5
F13' F 0.9604(6) 1.0052(6) 0.3524(3) 0.097(3) Uani 0.322(3) 1 d PDU C 6
F14' F 0.9209(6) 1.0770(4) 0.2600(5) 0.091(3) Uani 0.322(3) 1 d PDU C 6
F15' F 0.9702(5) 0.9568(6) 0.2363(5) 0.111(3) Uani 0.322(3) 1 d PDU C 6
F16 F 0.4216(3) 0.7601(3) 0.0080(2) 0.0931(15) Uani 0.605(3) 1 d PU C 7
F17 F 0.5929(4) 0.8629(3) 0.00425(19) 0.0884(14) Uani 0.605(3) 1 d PU C 7
F18 F 0.5593(4) 0.7060(3) 0.0034(2) 0.1071(15) Uani 0.605(3) 1 d PDU C 7
F16' F 0.4420(5) 0.8052(4) 0.0110(4) 0.084(2) Uani 0.395(3) 1 d PDU C 8
F17' F 0.6169(5) 0.8215(6) -0.0028(3) 0.114(3) Uani 0.395(3) 1 d PDU C 8
F18' F 0.4899(6) 0.6809(5) 0.0060(3) 0.094(2) Uani 0.395(3) 1 d PU C 8
C1 C 0.3574(2) 0.89235(19) 0.16383(16) 0.0412(7) Uani 1 1 d . . .
C2 C 0.1519(3) 0.7695(2) 0.09428(19) 0.0556(9) Uani 1 1 d . . .
C3 C 0.1569(4) 0.6858(3) 0.0344(2) 0.0855(14) Uani 1 1 d . . .
H3A H 0.1471 0.7018 -0.0171 0.128 Uiso 1 1 calc R . .
H3B H 0.0920 0.6204 0.0292 0.128 Uiso 1 1 calc R . .
H3C H 0.2349 0.6824 0.0532 0.128 Uiso 1 1 calc R . .
C4 C 0.0313(3) 0.7795(3) 0.0661(3) 0.0903(14) Uani 1 1 d . . .
H4A H 0.0337 0.8369 0.1025 0.135 Uiso 1 1 calc R . .
H4B H -0.0351 0.7171 0.0648 0.135 Uiso 1 1 calc R . .
H4C H 0.0190 0.7908 0.0130 0.135 Uiso 1 1 calc R . .
C5 C 0.1896(2) 0.7616(2) 0.18152(17) 0.0446(8) Uani 1 1 d . . .
C6 C 0.1592(3) 0.6530(2) 0.1915(2) 0.0642(10) Uani 1 1 d . . .
H6A H 0.1977 0.6211 0.1620 0.096 Uiso 1 1 calc R . .
H6B H 0.0717 0.6133 0.1712 0.096 Uiso 1 1 calc R . .
H6C H 0.1890 0.6557 0.2476 0.096 Uiso 1 1 calc R . .
C7 C 0.1473(3) 0.8197(3) 0.2381(2) 0.0694(11) Uani 1 1 d . . .
H7A H 0.1911 0.8265 0.2929 0.104 Uiso 1 1 calc R . .
H7B H 0.0606 0.7821 0.2279 0.104 Uiso 1 1 calc R . .
H7C H 0.1633 0.8872 0.2291 0.104 Uiso 1 1 calc R . .
C8 C 0.4749(2) 0.98021(19) 0.18462(16) 0.0418(7) Uani 1 1 d . . .
C9 C 0.5151(3) 1.0243(2) 0.12650(18) 0.0553(9) Uani 1 1 d . . .
H9 H 0.4668 0.9965 0.0726 0.066 Uiso 1 1 calc R . .
C10 C 0.6266(3) 1.1095(2) 0.1477(2) 0.0616(9) Uani 1 1 d . . .
H10 H 0.6539 1.1373 0.1079 0.074 Uiso 1 1 calc R . .
C11 C 0.6970(3) 1.1530(2) 0.2269(2) 0.0564(9) Uani 1 1 d . . .
C12 C 0.6570(3) 1.1096(2) 0.28528(19) 0.0594(10) Uani 1 1 d . . .
H12 H 0.7047 1.1388 0.3392 0.071 Uiso 1 1 calc R . .
C13 C 0.5487(3) 1.0246(2) 0.26481(17) 0.0487(8) Uani 1 1 d . . .
H13 H 0.5236 0.9957 0.3049 0.058 Uiso 1 1 calc R . .
C14 C 0.8527(4) 1.2857(3) 0.1989(3) 0.0957(15) Uani 1 1 d . . .
H14A H 0.7945 1.3084 0.1686 0.115 Uiso 1 1 calc R . .
H14B H 0.8655 1.2379 0.1613 0.115 Uiso 1 1 calc R . .
C15 C 0.9718(4) 1.3765(4) 0.2447(3) 0.135(2) Uani 1 1 d . . .
H15A H 0.9577 1.4240 0.2807 0.202 Uiso 1 1 calc R . .
H15B H 1.0061 1.4105 0.2076 0.202 Uiso 1 1 calc R . .
H15C H 1.0281 1.3533 0.2752 0.202 Uiso 1 1 calc R . .
C16 C 0.7177(2) 0.5617(2) 0.38351(16) 0.0425(7) Uani 1 1 d . . .
C17 C 0.9290(3) 0.6684(2) 0.45290(19) 0.0558(9) Uani 1 1 d . . .
C18 C 0.9931(3) 0.7048(3) 0.3930(2) 0.0824(13) Uani 1 1 d . . .
H18A H 1.0209 0.6550 0.3733 0.124 Uiso 1 1 calc R . .
H18B H 1.0623 0.7702 0.4189 0.124 Uiso 1 1 calc R . .
H18C H 0.9368 0.7124 0.3487 0.124 Uiso 1 1 calc R . .
C19 C 1.0183(3) 0.6641(3) 0.5271(2) 0.0907(14) Uani 1 1 d . . .
H19A H 0.9748 0.6372 0.5630 0.136 Uiso 1 1 calc R . .
H19B H 1.0811 0.7324 0.5541 0.136 Uiso 1 1 calc R . .
H19C H 1.0555 0.6199 0.5112 0.136 Uiso 1 1 calc R . .
C20 C 0.8506(2) 0.7263(2) 0.47144(17) 0.0499(8) Uani 1 1 d . . .
C21 C 0.8928(3) 0.8352(2) 0.4614(2) 0.0689(11) Uani 1 1 d . . .
H21A H 0.8914 0.8341 0.4067 0.103 Uiso 1 1 calc R . .
H21B H 0.9750 0.8763 0.4973 0.103 Uiso 1 1 calc R . .
H21C H 0.8388 0.8645 0.4737 0.103 Uiso 1 1 calc R . .
C22 C 0.8270(3) 0.7226(3) 0.55148(18) 0.0699(11) Uani 1 1 d . . .
H22A H 0.7664 0.7487 0.5544 0.105 Uiso 1 1 calc R . .
H22B H 0.9021 0.7645 0.5948 0.105 Uiso 1 1 calc R . .
H22C H 0.7976 0.6525 0.5559 0.105 Uiso 1 1 calc R . .
C23 C 0.6055(2) 0.4716(2) 0.33861(17) 0.0465(8) Uani 1 1 d . . .
C24 C 0.4943(3) 0.4667(2) 0.34647(18) 0.0537(8) Uani 1 1 d . . .
H24 H 0.4925 0.5222 0.3793 0.064 Uiso 1 1 calc R . .
C25 C 0.3878(3) 0.3807(2) 0.3062(2) 0.0649(10) Uani 1 1 d . . .
H25 H 0.3142 0.3779 0.3128 0.078 Uiso 1 1 calc R . .
C26 C 0.3876(3) 0.2987(2) 0.2563(2) 0.0668(11) Uani 1 1 d . . .
C27 C 0.4970(3) 0.3013(2) 0.2493(2) 0.0695(11) Uani 1 1 d . . .
H27 H 0.4981 0.2449 0.2170 0.083 Uiso 1 1 calc R . .
C28 C 0.6057(3) 0.3877(2) 0.2903(2) 0.0591(9) Uani 1 1 d . . .
H28 H 0.6795 0.3891 0.2853 0.071 Uiso 1 1 calc R . .
C29 C 0.2627(4) 0.1407(3) 0.1547(3) 0.1079(18) Uani 1 1 d . . .
H29A H 0.2932 0.0937 0.1771 0.129 Uiso 1 1 calc R . .
H29B H 0.3101 0.1702 0.1208 0.129 Uiso 1 1 calc R . .
C30 C 0.1320(5) 0.0850(4) 0.1073(3) 0.133(2) Uani 1 1 d . . .
H30A H 0.0888 0.0435 0.1376 0.200 Uiso 1 1 calc R . .
H30B H 0.1231 0.0413 0.0579 0.200 Uiso 1 1 calc R . .
H30C H 0.0984 0.1339 0.0955 0.200 Uiso 1 1 calc R . .
C31 C 0.7194(3) 0.5702(2) 0.15422(19) 0.0670(11) Uani 1 1 d D . .
C32 C 0.6159(2) 0.5846(2) 0.17909(16) 0.0443(7) Uani 1 1 d . A .
C33 C 0.4966(3) 0.5123(2) 0.13716(17) 0.0523(8) Uani 1 1 d . . .
H33 H 0.4838 0.4580 0.0957 0.063 Uiso 1 1 calc R A .
C34 C 0.3972(2) 0.51842(19) 0.15490(16) 0.0431(7) Uani 1 1 d . A .
C35 C 0.2684(3) 0.4356(2) 0.1049(2) 0.0579(10) Uani 1 1 d . . .
C36 C 0.3184(3) 0.6306(3) 0.4618(2) 0.0735(11) Uani 1 1 d D . .
C37 C 0.4155(2) 0.7089(2) 0.43726(17) 0.0472(7) Uani 1 1 d . A .
C38 C 0.4944(3) 0.8013(3) 0.49243(17) 0.0603(9) Uani 1 1 d . . .
H38 H 0.4881 0.8124 0.5440 0.072 Uiso 1 1 calc R . .
C39 C 0.5823(3) 0.8781(2) 0.47399(17) 0.0526(8) Uani 1 1 d . A .
C40 C 0.6641(3) 0.9791(3) 0.5390(2) 0.0903(15) Uani 1 1 d D . .
C41 C 0.9034(3) 0.9876(3) 0.2758(2) 0.0795(13) Uani 1 1 d D . .
C42 C 0.7692(2) 0.9095(2) 0.24223(18) 0.0481(8) Uani 1 1 d . A .
C43 C 0.7123(3) 0.8807(2) 0.16050(18) 0.0576(9) Uani 1 1 d . . .
H43 H 0.7565 0.9089 0.1274 0.069 Uiso 1 1 calc R C .
C44 C 0.5916(2) 0.8112(2) 0.12630(15) 0.0445(7) Uani 1 1 d . A .
C45 C 0.5380(3) 0.7826(3) 0.03421(18) 0.0687(11) Uani 1 1 d D . .
N1 N 0.32602(18) 0.82292(15) 0.20581(13) 0.0394(6) Uani 1 1 d . . .
N2 N 0.2555(2) 0.86842(18) 0.09971(14) 0.0535(7) Uani 1 1 d . . .
N3 N 0.73000(19) 0.65774(16) 0.40863(13) 0.0416(6) Uani 1 1 d . . .
N4 N 0.8314(2) 0.56272(17) 0.41149(15) 0.0521(7) Uani 1 1 d . . .
O1 O 0.39841(15) 0.81583(13) 0.26884(10) 0.0407(5) Uani 1 1 d . . .
O2 O 0.2508(2) 0.91620(18) 0.04499(14) 0.0812(8) Uani 1 1 d . . .
O3 O 0.8070(2) 1.23699(18) 0.25514(15) 0.0810(9) Uani 1 1 d . . .
O4 O 0.64272(15) 0.68887(13) 0.39366(11) 0.0453(5) Uani 1 1 d . . .
O5 O 0.85683(19) 0.48578(17) 0.39832(16) 0.0750(7) Uani 1 1 d . . .
O6 O 0.2745(2) 0.21927(19) 0.21689(19) 0.0959(10) Uani 1 1 d . . .
O7 O 0.65054(15) 0.66061(13) 0.23543(11) 0.0437(5) Uani 1 1 d . . .
O8 O 0.39658(15) 0.58538(13) 0.20747(11) 0.0430(5) Uani 1 1 d . . .
O9 O 0.41220(15) 0.67919(13) 0.36718(10) 0.0414(5) Uani 1 1 d . . .
O10 O 0.60580(16) 0.87626(13) 0.41030(11) 0.0451(5) Uani 1 1 d . . .
O11 O 0.72541(16) 0.87763(14) 0.29490(11) 0.0463(5) Uani 1 1 d . . .
O12 O 0.51765(16) 0.76653(13) 0.15948(10) 0.0432(5) 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'
Tb Tb -0.1892 4.4098 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Tb1 O8 100.12(7) . . ?
O4 Tb1 O11 94.11(7) . . ?
O8 Tb1 O11 138.45(7) . . ?
O4 Tb1 O9 71.21(7) . . ?
O8 Tb1 O9 75.99(7) . . ?
O11 Tb1 O9 145.38(6) . . ?
O4 Tb1 O10 76.12(7) . . ?
O8 Tb1 O10 148.32(7) . . ?
O11 Tb1 O10 73.02(7) . . ?
O9 Tb1 O10 73.05(7) . . ?
O4 Tb1 O1 139.43(7) . . ?
O8 Tb1 O1 90.37(7) . . ?
O11 Tb1 O1 103.63(7) . . ?
O9 Tb1 O1 73.67(7) . . ?
O10 Tb1 O1 74.77(7) . . ?
O4 Tb1 O12 146.32(7) . . ?
O8 Tb1 O12 74.26(7) . . ?
O11 Tb1 O12 72.44(7) . . ?
O9 Tb1 O12 135.52(6) . . ?
O10 Tb1 O12 125.67(7) . . ?
O1 Tb1 O12 74.24(7) . . ?
O4 Tb1 O7 73.14(7) . . ?
O8 Tb1 O7 72.76(7) . . ?
O11 Tb1 O7 74.50(7) . . ?
O9 Tb1 O7 126.67(7) . . ?
O10 Tb1 O7 132.87(6) . . ?
O1 Tb1 O7 146.62(6) . . ?
O12 Tb1 O7 73.52(7) . . ?
N1 C1 N2 106.8(2) . . ?
N1 C1 C8 126.6(2) . . ?
N2 C1 C8 126.5(3) . . ?
N2 C2 C4 109.3(3) . . ?
N2 C2 C3 106.5(3) . . ?
C4 C2 C3 111.4(3) . . ?
N2 C2 C5 100.2(2) . . ?
C4 C2 C5 115.1(3) . . ?
C3 C2 C5 113.3(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 110.8(2) . . ?
N1 C5 C7 105.0(2) . . ?
C6 C5 C7 110.5(3) . . ?
N1 C5 C2 100.0(2) . . ?
C6 C5 C2 115.2(2) . . ?
C7 C5 C2 114.3(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.2(2) . . ?
C9 C8 C1 121.4(2) . . ?
C13 C8 C1 120.4(3) . . ?
C8 C9 C10 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O3 C11 C10 125.8(3) . . ?
O3 C11 C12 114.9(3) . . ?
C10 C11 C12 119.2(3) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C8 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O3 C14 C15 107.6(3) . . ?
O3 C14 H14A 110.2 . . ?
C15 C14 H14A 110.2 . . ?
O3 C14 H14B 110.2 . . ?
C15 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 N4 106.9(2) . . ?
N3 C16 C23 127.4(3) . . ?
N4 C16 C23 125.7(3) . . ?
N4 C17 C18 106.6(3) . . ?
N4 C17 C19 109.5(3) . . ?
C18 C17 C19 110.9(3) . . ?
N4 C17 C20 100.8(2) . . ?
C18 C17 C20 113.8(3) . . ?
C19 C17 C20 114.4(3) . . ?
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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 110.2(2) . . ?
N3 C20 C22 105.3(2) . . ?
C21 C20 C22 110.7(3) . . ?
N3 C20 C17 99.7(2) . . ?
C21 C20 C17 115.4(3) . . ?
C22 C20 C17 114.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.5(2) . . ?
C28 C23 C16 121.9(3) . . ?
C24 C23 C16 119.5(3) . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
O6 C26 C25 115.4(3) . . ?
O6 C26 C27 125.2(3) . . ?
C25 C26 C27 119.4(3) . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.7(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
O6 C29 C30 107.8(4) . . ?
O6 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
O6 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.5 . . ?
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 . . ?
F3' C31 F1' 107.7(4) . . ?
F3' C31 F3 74.3(4) . . ?
F1' C31 F3 130.1(5) . . ?
F3' C31 F2 130.5(4) . . ?
F1' C31 F2 30.3(3) . . ?
F3 C31 F2 111.1(4) . . ?
F3' C31 F2' 112.1(5) . . ?
F1' C31 F2' 101.0(5) . . ?
F3 C31 F2' 41.6(4) . . ?
F2 C31 F2' 73.7(4) . . ?
F3' C31 F1 35.6(3) . . ?
F1' C31 F1 74.5(4) . . ?
F3 C31 F1 105.4(4) . . ?
F2 C31 F1 102.5(3) . . ?
F2' C31 F1 132.1(4) . . ?
F3' C31 C32 110.0(4) . . ?
F1' C31 C32 111.7(4) . . ?
F3 C31 C32 113.9(3) . . ?
F2 C31 C32 111.4(3) . . ?
F2' C31 C32 113.9(3) . . ?
F1 C31 C32 111.8(3) . . ?
O7 C32 C33 128.2(3) . . ?
O7 C32 C31 114.3(2) . . ?
C33 C32 C31 117.6(2) . . ?
C34 C33 C32 122.1(3) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
O8 C34 C33 127.9(2) . . ?
O8 C34 C35 113.6(3) . . ?
C33 C34 C35 118.5(3) . . ?
F6 C35 F5 107.3(3) . . ?
F6 C35 F4 106.9(3) . . ?
F5 C35 F4 106.1(3) . . ?
F6 C35 C34 113.7(3) . . ?
F5 C35 C34 112.5(3) . . ?
F4 C35 C34 110.0(3) . . ?
F9 C36 F7 106.6(3) . . ?
F9 C36 F8 105.9(3) . . ?
F7 C36 F8 106.7(3) . . ?
F9 C36 C37 111.0(3) . . ?
F7 C36 C37 112.5(3) . . ?
F8 C36 C37 113.8(3) . . ?
O9 C37 C38 128.2(3) . . ?
O9 C37 C36 113.2(2) . . ?
C38 C37 C36 118.6(3) . . ?
C37 C38 C39 122.2(3) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
O10 C39 C38 127.9(3) . . ?
O10 C39 C40 113.7(3) . . ?
C38 C39 C40 118.3(3) . . ?
F11 C40 F12 108.8(4) . . ?
F11 C40 F10' 128.0(4) . . ?
F12 C40 F10' 32.7(5) . . ?
F11 C40 F11' 43.9(5) . . ?
F12 C40 F11' 131.0(5) . . ?
F10' C40 F11' 122.4(6) . . ?
F11 C40 F10 104.9(4) . . ?
F12 C40 F10 106.6(4) . . ?
F10' C40 F10 75.7(5) . . ?
F11' C40 F10 62.8(5) . . ?
F11 C40 F12' 51.9(5) . . ?
F12 C40 F12' 66.1(6) . . ?
F10' C40 F12' 97.5(7) . . ?
F11' C40 F12' 94.8(7) . . ?
F10 C40 F12' 144.5(4) . . ?
F11 C40 C39 112.3(4) . . ?
F12 C40 C39 113.0(3) . . ?
F10' C40 C39 115.8(4) . . ?
F11' C40 C39 115.3(5) . . ?
F10 C40 C39 110.6(3) . . ?
F12' C40 C39 103.7(4) . . ?
F15 C41 F14' 132.9(5) . . ?
F15 C41 F13' 61.0(5) . . ?
F14' C41 F13' 107.4(5) . . ?
F15 C41 F14 110.9(4) . . ?
F14' C41 F14 36.8(4) . . ?
F13' C41 F14 127.9(4) . . ?
F15 C41 F13 108.4(4) . . ?
F14' C41 F13 68.8(5) . . ?
F13' C41 F13 48.3(4) . . ?
F14 C41 F13 103.7(4) . . ?
F15 C41 F15' 49.8(5) . . ?
F14' C41 F15' 101.5(6) . . ?
F13' C41 F15' 105.9(6) . . ?
F14 C41 F15' 66.9(5) . . ?
F13 C41 F15' 140.9(4) . . ?
F15 C41 C42 111.9(3) . . ?
F14' C41 C42 113.2(4) . . ?
F13' C41 C42 117.7(4) . . ?
F14 C41 C42 112.7(3) . . ?
F13 C41 C42 108.8(3) . . ?
F15' C41 C42 109.7(4) . . ?
O11 C42 C43 127.8(2) . . ?
O11 C42 C41 113.7(2) . . ?
C43 C42 C41 118.5(3) . . ?
C42 C43 C44 121.6(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
O12 C44 C43 129.0(3) . . ?
O12 C44 C45 113.8(2) . . ?
C43 C44 C45 117.2(3) . . ?
F16 C45 F18 110.0(3) . . ?
F16 C45 F17' 125.4(4) . . ?
F18 C45 F17' 74.6(5) . . ?
F16 C45 F18' 78.0(4) . . ?
F18 C45 F18' 36.1(4) . . ?
F17' C45 F18' 106.6(5) . . ?
F16 C45 F16' 26.1(3) . . ?
F18 C45 F16' 130.7(4) . . ?
F17' C45 F16' 110.5(5) . . ?
F18' C45 F16' 103.1(5) . . ?
F16 C45 F17 105.5(4) . . ?
F18 C45 F17 106.8(4) . . ?
F17' C45 F17 33.3(4) . . ?
F18' C45 F17 133.2(4) . . ?
F16' C45 F17 83.1(4) . . ?
F16 C45 C44 113.7(3) . . ?
F18 C45 C44 109.7(3) . . ?
F17' C45 C44 115.1(3) . . ?
F18' C45 C44 109.7(4) . . ?
F16' C45 C44 111.1(4) . . ?
F17 C45 C44 110.8(3) . . ?
O1 N1 C1 125.98(19) . . ?
O1 N1 C5 120.6(2) . . ?
C1 N1 C5 112.7(2) . . ?
O2 N2 C1 125.1(2) . . ?
O2 N2 C2 122.1(2) . . ?
C1 N2 C2 112.3(2) . . ?
O4 N3 C16 125.8(2) . . ?
O4 N3 C20 119.6(2) . . ?
C16 N3 C20 113.5(2) . . ?
O5 N4 C16 125.4(2) . . ?
O5 N4 C17 121.5(2) . . ?
C16 N4 C17 112.7(2) . . ?
N1 O1 Tb1 135.50(16) . . ?
C11 O3 C14 117.9(3) . . ?
N3 O4 Tb1 138.70(17) . . ?
C26 O6 C29 119.2(3) . . ?
C32 O7 Tb1 132.87(17) . . ?
C34 O8 Tb1 134.65(17) . . ?
C37 O9 Tb1 133.26(16) . . ?
C39 O10 Tb1 133.54(18) . . ?
C42 O11 Tb1 134.60(16) . . ?
C44 O12 Tb1 132.24(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O4 2.314(2) . ?
Tb1 O8 2.334(2) . ?
Tb1 O11 2.339(2) . ?
Tb1 O9 2.349(2) . ?
Tb1 O10 2.356(2) . ?
Tb1 O1 2.357(2) . ?
Tb1 O12 2.3814(18) . ?
Tb1 O7 2.385(2) . ?
F1 C31 1.328(5) . ?
F2 C31 1.317(5) . ?
F3 C31 1.311(4) . ?
F1' C31 1.311(5) . ?
F2' C31 1.327(5) . ?
F3' C31 1.272(7) . ?
F4 C35 1.312(4) . ?
F5 C35 1.308(4) . ?
F6 C35 1.305(4) . ?
F7 C36 1.303(4) . ?
F8 C36 1.310(4) . ?
F9 C36 1.298(5) . ?
F10 C40 1.355(6) . ?
F11 C40 1.280(5) . ?
F12 C40 1.290(5) . ?
F10' C40 1.291(7) . ?
F11' C40 1.298(7) . ?
F12' C40 1.390(7) . ?
F13 C41 1.328(5) . ?
F14 C41 1.308(5) . ?
F15 C41 1.275(5) . ?
F13' C41 1.304(6) . ?
F14' C41 1.303(6) . ?
F15' C41 1.351(7) . ?
F16 C45 1.294(5) . ?
F17 C45 1.357(5) . ?
F18 C45 1.302(5) . ?
F16' C45 1.327(6) . ?
F17' C45 1.305(6) . ?
F18' C45 1.323(7) . ?
C1 N1 1.326(3) . ?
C1 N2 1.365(3) . ?
C1 C8 1.447(3) . ?
C2 N2 1.493(4) . ?
C2 C4 1.516(5) . ?
C2 C3 1.517(5) . ?
C2 C5 1.531(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N1 1.498(3) . ?
C5 C6 1.512(4) . ?
C5 C7 1.521(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.379(4) . ?
C8 C13 1.391(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(4) . ?
C10 H10 0.9300 . ?
C11 O3 1.358(3) . ?
C11 C12 1.378(5) . ?
C12 C13 1.361(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.405(5) . ?
C14 C15 1.494(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N3 1.329(3) . ?
C16 N4 1.363(4) . ?
C16 C23 1.443(3) . ?
C17 N4 1.486(3) . ?
C17 C18 1.510(5) . ?
C17 C19 1.518(5) . ?
C17 C20 1.551(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.492(3) . ?
C20 C21 1.509(4) . ?
C20 C22 1.517(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.377(4) . ?
C23 C24 1.390(4) . ?
C24 C25 1.365(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(5) . ?
C25 H25 0.9300 . ?
C26 O6 1.367(4) . ?
C26 C27 1.374(5) . ?
C27 C28 1.384(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O6 1.400(5) . ?
C29 C30 1.466(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.520(5) . ?
C32 O7 1.230(3) . ?
C32 C33 1.387(4) . ?
C33 C34 1.367(4) . ?
C33 H33 0.9300 . ?
C34 O8 1.245(3) . ?
C34 C35 1.535(4) . ?
C36 C37 1.513(4) . ?
C37 O9 1.239(3) . ?
C37 C38 1.373(4) . ?
C38 C39 1.376(4) . ?
C38 H38 0.9300 . ?
C39 O10 1.229(4) . ?
C39 C40 1.529(4) . ?
C41 C42 1.524(4) . ?
C42 O11 1.246(4) . ?
C42 C43 1.370(4) . ?
C43 C44 1.371(4) . ?
C43 H43 0.9300 . ?
C44 O12 1.234(3) . ?
C44 C45 1.531(4) . ?
N1 O1 1.289(3) . ?
N2 O2 1.264(3) . ?
N3 O4 1.295(3) . ?
N4 O5 1.263(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C5 N1 -25.9(3) . . . . ?
C4 C2 C5 N1 -143.0(3) . . . . ?
C3 C2 C5 N1 87.1(3) . . . . ?
N2 C2 C5 C6 -144.7(3) . . . . ?
C4 C2 C5 C6 98.2(3) . . . . ?
C3 C2 C5 C6 -31.7(4) . . . . ?
N2 C2 C5 C7 85.7(3) . . . . ?
C4 C2 C5 C7 -31.4(3) . . . . ?
C3 C2 C5 C7 -161.2(3) . . . . ?
N1 C1 C8 C9 155.6(3) . . . . ?
N2 C1 C8 C9 -28.5(5) . . . . ?
N1 C1 C8 C13 -26.4(5) . . . . ?
N2 C1 C8 C13 149.5(3) . . . . ?
C13 C8 C9 C10 0.8(5) . . . . ?
C1 C8 C9 C10 178.8(3) . . . . ?
C8 C9 C10 C11 -1.9(5) . . . . ?
C9 C10 C11 O3 -179.3(3) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
O3 C11 C12 C13 -179.4(3) . . . . ?
C10 C11 C12 C13 -0.2(6) . . . . ?
C11 C12 C13 C8 -0.8(5) . . . . ?
C9 C8 C13 C12 0.5(5) . . . . ?
C1 C8 C13 C12 -177.5(3) . . . . ?
N4 C17 C20 N3 -23.0(3) . . . . ?
C18 C17 C20 N3 90.7(3) . . . . ?
C19 C17 C20 N3 -140.4(3) . . . . ?
N4 C17 C20 C21 -141.0(3) . . . . ?
C18 C17 C20 C21 -27.4(3) . . . . ?
C19 C17 C20 C21 101.6(3) . . . . ?
N4 C17 C20 C22 88.9(3) . . . . ?
C18 C17 C20 C22 -157.5(2) . . . . ?
C19 C17 C20 C22 -28.5(3) . . . . ?
N3 C16 C23 C28 154.9(3) . . . . ?
N4 C16 C23 C28 -28.4(5) . . . . ?
N3 C16 C23 C24 -27.8(5) . . . . ?
N4 C16 C23 C24 148.9(3) . . . . ?
C28 C23 C24 C25 -0.8(5) . . . . ?
C16 C23 C24 C25 -178.2(3) . . . . ?
C23 C24 C25 C26 -1.2(5) . . . . ?
C24 C25 C26 O6 -177.3(3) . . . . ?
C24 C25 C26 C27 2.7(6) . . . . ?
O6 C26 C27 C28 177.9(4) . . . . ?
C25 C26 C27 C28 -2.2(6) . . . . ?
C24 C23 C28 C27 1.3(5) . . . . ?
C16 C23 C28 C27 178.6(3) . . . . ?
C26 C27 C28 C23 0.2(6) . . . . ?
F3' C31 C32 O7 -77.6(4) . . . . ?
F1' C31 C32 O7 42.0(5) . . . . ?
F3 C31 C32 O7 -158.7(4) . . . . ?
F2 C31 C32 O7 74.6(4) . . . . ?
F2' C31 C32 O7 155.6(4) . . . . ?
F1 C31 C32 O7 -39.4(4) . . . . ?
F3' C31 C32 C33 102.7(4) . . . . ?
F1' C31 C32 C33 -137.7(4) . . . . ?
F3 C31 C32 C33 21.6(5) . . . . ?
F2 C31 C32 C33 -105.1(3) . . . . ?
F2' C31 C32 C33 -24.1(5) . . . . ?
F1 C31 C32 C33 140.9(3) . . . . ?
O7 C32 C33 C34 0.3(5) . . . . ?
C31 C32 C33 C34 180.0(3) . . . . ?
C32 C33 C34 O8 0.6(5) . . . . ?
C32 C33 C34 C35 179.5(3) . . . . ?
O8 C34 C35 F6 -162.5(3) . . . . ?
C33 C34 C35 F6 18.5(4) . . . . ?
O8 C34 C35 F5 -40.2(4) . . . . ?
C33 C34 C35 F5 140.7(3) . . . . ?
O8 C34 C35 F4 77.8(4) . . . . ?
C33 C34 C35 F4 -101.3(4) . . . . ?
F9 C36 C37 O9 72.2(3) . . . . ?
F7 C36 C37 O9 -47.1(4) . . . . ?
F8 C36 C37 O9 -168.5(3) . . . . ?
F9 C36 C37 C38 -107.9(4) . . . . ?
F7 C36 C37 C38 132.9(4) . . . . ?
F8 C36 C37 C38 11.4(5) . . . . ?
O9 C37 C38 C39 2.3(6) . . . . ?
C36 C37 C38 C39 -177.6(3) . . . . ?
C37 C38 C39 O10 -1.9(6) . . . . ?
C37 C38 C39 C40 178.8(3) . . . . ?
O10 C39 C40 F11 -76.1(5) . . . . ?
C38 C39 C40 F11 103.3(4) . . . . ?
O10 C39 C40 F12 160.3(4) . . . . ?
C38 C39 C40 F12 -20.4(6) . . . . ?
O10 C39 C40 F10' 124.3(6) . . . . ?
C38 C39 C40 F10' -56.3(7) . . . . ?
O10 C39 C40 F11' -28.0(7) . . . . ?
C38 C39 C40 F11' 151.4(6) . . . . ?
O10 C39 C40 F10 40.8(5) . . . . ?
C38 C39 C40 F10 -139.9(4) . . . . ?
O10 C39 C40 F12' -130.2(6) . . . . ?
C38 C39 C40 F12' 49.2(6) . . . . ?
F15 C41 C42 O11 73.9(4) . . . . ?
F14' C41 C42 O11 -120.1(5) . . . . ?
F13' C41 C42 O11 6.2(7) . . . . ?
F14 C41 C42 O11 -160.3(4) . . . . ?
F13 C41 C42 O11 -45.8(4) . . . . ?
F15' C41 C42 O11 127.3(5) . . . . ?
F15 C41 C42 C43 -104.6(4) . . . . ?
F14' C41 C42 C43 61.4(6) . . . . ?
F13' C41 C42 C43 -172.2(6) . . . . ?
F14 C41 C42 C43 21.3(5) . . . . ?
F13 C41 C42 C43 135.7(4) . . . . ?
F15' C41 C42 C43 -51.1(6) . . . . ?
O11 C42 C43 C44 2.1(6) . . . . ?
C41 C42 C43 C44 -179.7(3) . . . . ?
C42 C43 C44 O12 1.0(6) . . . . ?
C42 C43 C44 C45 -178.6(3) . . . . ?
O12 C44 C45 F16 31.2(5) . . . . ?
C43 C44 C45 F16 -149.1(4) . . . . ?
O12 C44 C45 F18 -92.4(4) . . . . ?
C43 C44 C45 F18 87.2(4) . . . . ?
O12 C44 C45 F17' -174.1(5) . . . . ?
C43 C44 C45 F17' 5.5(6) . . . . ?
O12 C44 C45 F18' -54.0(5) . . . . ?
C43 C44 C45 F18' 125.7(5) . . . . ?
O12 C44 C45 F16' 59.3(4) . . . . ?
C43 C44 C45 F16' -121.0(4) . . . . ?
O12 C44 C45 F17 149.9(3) . . . . ?
C43 C44 C45 F17 -30.5(5) . . . . ?
N2 C1 N1 O1 176.5(2) . . . . ?
C8 C1 N1 O1 -7.0(5) . . . . ?
N2 C1 N1 C5 -13.5(3) . . . . ?
C8 C1 N1 C5 163.1(3) . . . . ?
C6 C5 N1 O1 -41.2(3) . . . . ?
C7 C5 N1 O1 78.1(3) . . . . ?
C2 C5 N1 O1 -163.2(2) . . . . ?
C6 C5 N1 C1 148.2(3) . . . . ?
C7 C5 N1 C1 -92.6(3) . . . . ?
C2 C5 N1 C1 26.2(3) . . . . ?
N1 C1 N2 O2 -178.3(3) . . . . ?
C8 C1 N2 O2 5.2(5) . . . . ?
N1 C1 N2 C2 -6.0(4) . . . . ?
C8 C1 N2 C2 177.4(3) . . . . ?
C4 C2 N2 O2 -44.6(4) . . . . ?
C3 C2 N2 O2 75.8(4) . . . . ?
C5 C2 N2 O2 -166.0(3) . . . . ?
C4 C2 N2 C1 142.9(3) . . . . ?
C3 C2 N2 C1 -96.7(3) . . . . ?
C5 C2 N2 C1 21.5(3) . . . . ?
N4 C16 N3 O4 179.2(2) . . . . ?
C23 C16 N3 O4 -3.6(5) . . . . ?
N4 C16 N3 C20 -12.8(3) . . . . ?
C23 C16 N3 C20 164.4(3) . . . . ?
C21 C20 N3 O4 -45.8(4) . . . . ?
C22 C20 N3 O4 73.7(3) . . . . ?
C17 C20 N3 O4 -167.6(2) . . . . ?
C21 C20 N3 C16 145.3(3) . . . . ?
C22 C20 N3 C16 -95.2(3) . . . . ?
C17 C20 N3 C16 23.5(3) . . . . ?
N3 C16 N4 O5 -178.4(3) . . . . ?
C23 C16 N4 O5 4.3(5) . . . . ?
N3 C16 N4 C17 -4.9(3) . . . . ?
C23 C16 N4 C17 177.9(3) . . . . ?
C18 C17 N4 O5 73.5(4) . . . . ?
C19 C17 N4 O5 -46.5(4) . . . . ?
C20 C17 N4 O5 -167.4(3) . . . . ?
C18 C17 N4 C16 -100.3(3) . . . . ?
C19 C17 N4 C16 139.7(3) . . . . ?
C20 C17 N4 C16 18.8(3) . . . . ?
C1 N1 O1 Tb1 -81.0(3) . . . . ?
C5 N1 O1 Tb1 109.7(2) . . . . ?
O4 Tb1 O1 N1 -159.93(17) . . . . ?
O8 Tb1 O1 N1 -53.8(2) . . . . ?
O11 Tb1 O1 N1 86.7(2) . . . . ?
O9 Tb1 O1 N1 -129.1(2) . . . . ?
O10 Tb1 O1 N1 154.5(2) . . . . ?
O12 Tb1 O1 N1 19.71(19) . . . . ?
O7 Tb1 O1 N1 4.3(2) . . . . ?
C10 C11 O3 C14 1.4(6) . . . . ?
C12 C11 O3 C14 -179.4(4) . . . . ?
C15 C14 O3 C11 178.6(4) . . . . ?
C16 N3 O4 Tb1 -84.4(3) . . . . ?
C20 N3 O4 Tb1 108.3(3) . . . . ?
O8 Tb1 O4 N3 84.9(2) . . . . ?
O11 Tb1 O4 N3 -55.9(2) . . . . ?
O9 Tb1 O4 N3 156.2(2) . . . . ?
O10 Tb1 O4 N3 -127.3(2) . . . . ?
O1 Tb1 O4 N3 -172.51(18) . . . . ?
O12 Tb1 O4 N3 8.1(3) . . . . ?
O7 Tb1 O4 N3 16.5(2) . . . . ?
C25 C26 O6 C29 169.2(4) . . . . ?
C27 C26 O6 C29 -10.8(6) . . . . ?
C30 C29 O6 C26 -162.8(4) . . . . ?
C33 C32 O7 Tb1 -10.7(5) . . . . ?
C31 C32 O7 Tb1 169.63(19) . . . . ?
O4 Tb1 O7 C32 119.3(3) . . . . ?
O8 Tb1 O7 C32 12.7(2) . . . . ?
O11 Tb1 O7 C32 -141.3(3) . . . . ?
O9 Tb1 O7 C32 69.5(3) . . . . ?
O10 Tb1 O7 C32 170.8(2) . . . . ?
O1 Tb1 O7 C32 -50.0(3) . . . . ?
O12 Tb1 O7 C32 -65.5(3) . . . . ?
C33 C34 O8 Tb1 9.4(5) . . . . ?
C35 C34 O8 Tb1 -169.5(2) . . . . ?
O4 Tb1 O8 C34 -80.9(3) . . . . ?
O11 Tb1 O8 C34 27.2(3) . . . . ?
O9 Tb1 O8 C34 -148.4(3) . . . . ?
O10 Tb1 O8 C34 -160.8(2) . . . . ?
O1 Tb1 O8 C34 138.5(3) . . . . ?
O12 Tb1 O8 C34 65.0(3) . . . . ?
O7 Tb1 O8 C34 -12.2(3) . . . . ?
C38 C37 O9 Tb1 9.4(5) . . . . ?
C36 C37 O9 Tb1 -170.7(2) . . . . ?
O4 Tb1 O9 C37 67.7(3) . . . . ?
O8 Tb1 O9 C37 173.7(3) . . . . ?
O11 Tb1 O9 C37 -1.3(3) . . . . ?
O10 Tb1 O9 C37 -13.1(3) . . . . ?
O1 Tb1 O9 C37 -91.7(3) . . . . ?
O12 Tb1 O9 C37 -137.1(2) . . . . ?
O7 Tb1 O9 C37 118.2(3) . . . . ?
C38 C39 O10 Tb1 -10.1(5) . . . . ?
C40 C39 O10 Tb1 169.2(2) . . . . ?
O4 Tb1 O10 C39 -60.8(3) . . . . ?
O8 Tb1 O10 C39 26.0(3) . . . . ?
O11 Tb1 O10 C39 -159.6(3) . . . . ?
O9 Tb1 O10 C39 13.5(3) . . . . ?
O1 Tb1 O10 C39 90.6(3) . . . . ?
O12 Tb1 O10 C39 147.8(3) . . . . ?
O7 Tb1 O10 C39 -111.2(3) . . . . ?
C43 C42 O11 Tb1 9.1(5) . . . . ?
C41 C42 O11 Tb1 -169.2(2) . . . . ?
O4 Tb1 O11 C42 134.8(3) . . . . ?
O8 Tb1 O11 C42 24.6(3) . . . . ?
O9 Tb1 O11 C42 -162.8(3) . . . . ?
O10 Tb1 O11 C42 -151.0(3) . . . . ?
O1 Tb1 O11 C42 -81.9(3) . . . . ?
O12 Tb1 O11 C42 -13.6(3) . . . . ?
O7 Tb1 O11 C42 63.6(3) . . . . ?
C43 C44 O12 Tb1 -14.4(5) . . . . ?
C45 C44 O12 Tb1 165.2(2) . . . . ?
O4 Tb1 O12 C44 -54.3(3) . . . . ?
O8 Tb1 O12 C44 -138.9(3) . . . . ?
O11 Tb1 O12 C44 15.9(2) . . . . ?
O9 Tb1 O12 C44 171.4(2) . . . . ?
O10 Tb1 O12 C44 68.7(3) . . . . ?
O1 Tb1 O12 C44 126.2(3) . . . . ?
O7 Tb1 O12 C44 -62.6(2) . . . . ?
