#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303197.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_4303197
loop_
_publ_author_name
'Jin-Xia Xu'
'Yue Ma'
'Dai-zheng Liao'
'Gong-Feng Xu'
'Jinkui Tang'
'Chao Wang'
'Na Zhou'
'Shi-Ping Yan'
'Peng Cheng'
'Li-Cun Li'
_publ_section_title
;
Four New Lanthanide-Nitronyl Nitroxide (LnIII= PrIII, SmIII, EuIII,
TmIII) Complexes and a TbIII Complex Exhibiting Single-Molecule Magnet
Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8890
_journal_page_last               8896
_journal_paper_doi               10.1021/ic901169p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C54 H36 Br2 F36 N6 O16 Tb2'
_chemical_formula_weight         2186.55
_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                107.84(3)
_cell_angle_beta                 94.68(3)
_cell_angle_gamma                115.28(3)
_cell_formula_units_Z            1
_cell_length_a                   11.611(2)
_cell_length_b                   11.654(2)
_cell_length_c                   16.915(3)
_cell_measurement_reflns_used    18005
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      3.11
_cell_volume                     1909.2(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19441
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    3.035
_exptl_absorpt_correction_T_max  0.5942
_exptl_absorpt_correction_T_min  0.5304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.545
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     719
_refine_ls_number_reflns         8730
_refine_ls_number_restraints     477
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1003P)²+6.9903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1790
_reflns_number_gt                7420
_reflns_number_total             8730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901169p_si_002_4.cif
_cod_data_source_block           1
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1909.2(6)
_cod_database_code               4303197
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 0.92586(3) 0.86974(3) 0.275578(17) 0.04048(10) Uani 1 1 d . . .
F1 F 0.5311(12) 0.4353(12) 0.1589(7) 0.0967(12) Uani 0.570(8) 1 d PDU A 3
F2 F 0.5139(12) 0.4363(12) 0.2852(7) 0.0947(10) Uani 0.570(8) 1 d PDU A 3
F3 F 0.4017(9) 0.4895(12) 0.2091(9) 0.0967(10) Uani 0.570(8) 1 d PDU A 3
F1' F 0.5534(15) 0.4228(14) 0.2607(11) 0.0928(12) Uani 0.430(8) 1 d PDU A 4
F2' F 0.4084(16) 0.4794(17) 0.2614(12) 0.0962(10) Uani 0.430(8) 1 d PU A 4
F3' F 0.4729(16) 0.4622(17) 0.1523(7) 0.0970(10) Uani 0.430(8) 1 d PDU A 4
F4 F 0.5123(6) 0.9312(8) 0.4024(6) 0.118(3) Uani 1 1 d D A .
F5 F 0.6615(9) 1.0800(8) 0.3760(7) 0.155(3) Uani 0.50 1 d PD A .
F5' F 0.6615(9) 1.0800(8) 0.3760(7) 0.155(3) Uani 0.50 1 d P A .
F6 F 0.7046(9) 1.0500(10) 0.4868(5) 0.148(4) Uani 1 1 d . A .
F7 F 1.1338(12) 1.2982(10) 0.2000(7) 0.1159(12) Uani 0.683(4) 1 d PDU B 1
F8 F 1.1124(13) 1.1687(14) 0.0679(7) 0.1188(10) Uani 0.683(4) 1 d PDU B 1
F9 F 0.9453(10) 1.1431(12) 0.1126(8) 0.1181(9) Uani 0.683(4) 1 d PDU B 1
F10 F 1.3091(13) 0.8164(12) 0.1955(9) 0.1268(10) Uani 0.683(4) 1 d PDU B 1
F11 F 1.4044(11) 1.0090(12) 0.2250(8) 0.1276(10) Uani 0.683(4) 1 d PDU B 1
F12 F 1.3031(13) 0.8831(14) 0.0895(6) 0.1248(10) Uani 0.683(4) 1 d PDU B 1
F7' F 1.180(3) 1.228(3) 0.1126(19) 0.1188(8) Uani 0.317(4) 1 d PU B 2
F8' F 1.025(3) 1.127(3) 0.0538(8) 0.1188(8) Uani 0.317(4) 1 d PDU B 2
F9' F 1.075(2) 1.2886(16) 0.1807(17) 0.1169(10) Uani 0.317(4) 1 d PDU B 2
F10' F 1.374(2) 0.928(3) 0.2406(12) 0.1269(10) Uani 0.317(4) 1 d PDU B 2
F11' F 1.360(3) 0.967(3) 0.127(2) 0.1257(10) Uani 0.317(4) 1 d PU B 2
F12' F 1.247(3) 0.7710(13) 0.1367(19) 0.1256(10) Uani 0.317(4) 1 d PDU B 2
F14 F 0.9385(10) 0.5981(11) -0.0193(8) 0.188(5) Uani 1 1 d D B .
F13 F 0.7495(10) 0.5052(11) -0.0753(6) 0.1024(13) Uani 0.683(4) 1 d PDU B 1
F15 F 0.8221(9) 0.4550(8) 0.0230(6) 0.0807(12) Uani 0.683(4) 1 d PDU B 1
F13' F 0.7248(15) 0.568(2) -0.0282(15) 0.1036(13) Uani 0.317(4) 1 d PDU B 2
F15' F 0.7673(18) 0.4425(14) 0.0213(13) 0.0803(13) Uani 0.317(4) 1 d PDU B 2
F16 F 0.6216(15) 0.9680(12) 0.1188(10) 0.1448(10) Uani 0.683(4) 1 d PDU B 1
F17 F 0.5810(16) 0.8139(16) -0.0025(10) 0.1452(10) Uani 0.683(4) 1 d PU B 1
F18 F 0.5000(12) 0.7835(15) 0.1039(10) 0.1457(10) Uani 0.683(4) 1 d PDU B 1
F16' F 0.646(3) 0.910(3) 0.0234(16) 0.1448(10) Uani 0.317(4) 1 d PDU B 2
F17' F 0.497(2) 0.735(2) 0.0223(19) 0.1451(10) Uani 0.317(4) 1 d PDU B 2
F18' F 0.563(3) 0.905(3) 0.1376(15) 0.1450(10) Uani 0.317(4) 1 d PDU B 2
Br1 Br 0.5054(2) 0.6875(3) 0.5346(2) 0.0647(7) Uani 0.700(7) 1 d P C 5
Br1' Br 0.4961(6) 0.7124(7) 0.5327(5) 0.0560(14) Uani 0.300(7) 1 d P C 6
C1 C 0.8844(6) 0.6204(6) 0.4129(4) 0.0380(13) Uani 1 1 d . . .
C2 C 0.9007(8) 0.4254(7) 0.3312(5) 0.0524(17) Uani 1 1 d . . .
C3 C 0.9565(11) 0.3454(9) 0.3604(7) 0.074(2) Uani 1 1 d . . .
H3A H 1.0388 0.4079 0.4021 0.111 Uiso 1 1 calc R . .
H3B H 0.9699 0.2874 0.3122 0.111 Uiso 1 1 calc R . .
H3C H 0.8961 0.2902 0.3857 0.111 Uiso 1 1 calc R . .
C4 C 0.7797(12) 0.3293(11) 0.2567(7) 0.087(3) Uani 1 1 d . . .
H4A H 0.7109 0.2710 0.2760 0.130 Uiso 1 1 calc R . .
H4B H 0.8013 0.2742 0.2118 0.130 Uiso 1 1 calc R . .
H4C H 0.7506 0.3823 0.2353 0.130 Uiso 1 1 calc R . .
C5 C 1.0006(8) 0.5539(7) 0.3182(4) 0.0485(16) Uani 1 1 d . . .
C6 C 1.1423(8) 0.6119(9) 0.3690(7) 0.069(2) Uani 1 1 d . . .
H6A H 1.1968 0.6989 0.3658 0.104 Uiso 1 1 calc R . .
H6B H 1.1751 0.5494 0.3451 0.104 Uiso 1 1 calc R . .
H6C H 1.1434 0.6237 0.4278 0.104 Uiso 1 1 calc R . .
C7 C 0.9984(12) 0.5434(10) 0.2259(5) 0.082(3) Uani 1 1 d . . .
H7A H 0.9108 0.5142 0.1960 0.123 Uiso 1 1 calc R . .
H7B H 1.0261 0.4780 0.1980 0.123 Uiso 1 1 calc R . .
H7C H 1.0569 0.6314 0.2256 0.123 Uiso 1 1 calc R . .
C8 C 0.8406(6) 0.7048(6) 0.4718(4) 0.0370(13) Uani 1 1 d . . .
C9 C 0.7111(6) 0.6604(7) 0.4746(4) 0.0438(15) Uani 1 1 d . C .
H9 H 0.6469 0.5726 0.4389 0.053 Uiso 1 1 calc R . .
C10 C 0.6780(6) 0.7470(7) 0.5306(4) 0.0448(15) Uani 1 1 d . . .
C11 C 0.7758(7) 0.8734(7) 0.5858(5) 0.0470(15) Uani 1 1 d . C .
H11 H 0.7520 0.9313 0.6237 0.056 Uiso 1 1 calc R . .
C12 C 0.9344(6) 0.8361(6) 0.5302(4) 0.0375(13) Uani 1 1 d . C .
H12 H 1.0221 0.8674 0.5286 0.045 Uiso 1 1 calc R . .
C13 C 0.5196(8) 0.5038(9) 0.2349(5) 0.074(3) Uani 1 1 d D . .
C14 C 0.6255(8) 0.6516(8) 0.2740(5) 0.056(2) Uani 1 1 d . A .
C15 C 0.5900(8) 0.7505(8) 0.3152(6) 0.059(2) Uani 1 1 d . . .
H15 H 0.5019 0.7252 0.3131 0.071 Uiso 1 1 calc R A .
C16 C 0.6827(7) 0.8836(8) 0.3586(5) 0.0516(18) Uani 1 1 d . A .
C17 C 0.6403(7) 0.9843(9) 0.4081(7) 0.073(3) Uani 1 1 d D . .
C18 C 1.0699(10) 1.1696(9) 0.1390(5) 0.092(3) Uani 1 1 d D . .
C19 C 1.0794(11) 1.0739(11) 0.1751(7) 0.050(2) Uani 0.683(4) 1 d PU A 1
C20 C 1.1629(11) 1.0242(12) 0.1515(7) 0.054(2) Uani 0.683(4) 1 d PU A 1
H20 H 1.2037 1.0430 0.1085 0.065 Uiso 0.683(4) 1 calc PR B 1
C21 C 1.1883(11) 0.9469(12) 0.1898(7) 0.048(2) Uani 0.683(4) 1 d PU A 1
C19' C 0.980(3) 1.055(3) 0.167(2) 0.071(4) Uani 0.317(4) 1 d PU A 2
C20' C 0.844(3) 0.988(4) 0.110(2) 0.082(5) Uani 0.317(4) 1 d PU A 2
H20A H 0.8279 1.0068 0.0618 0.098 Uiso 0.317(4) 1 calc PR B 2
C21' C 0.742(3) 0.895(4) 0.134(2) 0.075(5) Uani 0.317(4) 1 d PU A 2
C22 C 1.2940(9) 0.9068(11) 0.1700(6) 0.087(3) Uani 1 1 d D . .
C23 C 0.8265(8) 0.5557(8) 0.0026(4) 0.075(3) Uani 1 1 d D . .
C24 C 0.8099(10) 0.6651(10) 0.0705(6) 0.0432(19) Uani 0.683(4) 1 d PU A 1
C25 C 0.7168(10) 0.7030(11) 0.0500(7) 0.049(2) Uani 0.683(4) 1 d PU A 1
H25 H 0.6645 0.6598 -0.0057 0.059 Uiso 0.683(4) 1 calc PR B 1
C26 C 0.6991(10) 0.7998(11) 0.1075(6) 0.044(2) Uani 0.683(4) 1 d PU A 1
C24' C 0.925(3) 0.688(3) 0.0880(18) 0.062(4) Uani 0.317(4) 1 d PU A 2
C25' C 1.066(3) 0.755(3) 0.0963(19) 0.064(4) Uani 0.317(4) 1 d PU A 2
H25A H 1.1001 0.7295 0.0505 0.076 Uiso 0.317(4) 1 calc PR B 2
C26' C 1.150(3) 0.862(4) 0.176(2) 0.070(5) Uani 0.317(4) 1 d PU A 2
C27 C 0.6068(10) 0.8431(13) 0.0765(7) 0.107(5) Uani 1 1 d D . .
N1 N 0.9598(5) 0.6573(5) 0.3613(3) 0.0387(11) Uani 1 1 d . . .
N2 N 0.8500(6) 0.4884(6) 0.4022(4) 0.0455(13) Uani 1 1 d . . .
N3 N 0.9026(5) 0.9174(5) 0.5878(3) 0.0402(12) Uani 1 1 d . . .
O1 O 1.0053(5) 0.7759(5) 0.3557(3) 0.0446(10) Uani 1 1 d . . .
O2 O 0.7814(6) 0.4246(5) 0.4432(4) 0.0609(14) Uani 1 1 d . . .
O3 O 0.7370(5) 0.6685(5) 0.2686(3) 0.0487(11) Uani 1 1 d . . .
O4 O 0.8043(4) 0.9384(5) 0.3650(3) 0.0474(11) Uani 1 1 d . . .
O5 O 1.0103(5) 1.0516(5) 0.2301(3) 0.0517(12) Uani 1 1 d . . .
O6 O 1.1295(5) 0.8975(5) 0.2425(3) 0.0489(11) Uani 1 1 d . . .
O7 O 0.8834(5) 0.7110(5) 0.1414(3) 0.0491(11) Uani 1 1 d . . .
O8 O 0.7553(5) 0.8626(6) 0.1871(3) 0.0515(12) 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'
Br Br -0.2901 2.4595 '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 -0.3850 5.5486 '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
O7 Tb1 O5 92.66(19) . . ?
O7 Tb1 O1 98.33(17) . . ?
O5 Tb1 O1 137.90(18) . . ?
O7 Tb1 O8 72.53(18) . . ?
O5 Tb1 O8 70.54(19) . . ?
O1 Tb1 O8 151.37(19) . . ?
O7 Tb1 O4 137.18(17) . . ?
O5 Tb1 O4 99.64(18) . . ?
O1 Tb1 O4 99.32(18) . . ?
O8 Tb1 O4 73.35(17) . . ?
O7 Tb1 O6 71.22(18) . . ?
O5 Tb1 O6 71.13(18) . . ?
O1 Tb1 O6 74.30(18) . . ?
O8 Tb1 O6 124.82(18) . . ?
O4 Tb1 O6 151.45(17) . . ?
O7 Tb1 O3 75.76(19) . . ?
O5 Tb1 O3 147.21(19) . . ?
O1 Tb1 O3 74.73(17) . . ?
O8 Tb1 O3 76.70(19) . . ?
O4 Tb1 O3 71.83(18) . . ?
O6 Tb1 O3 130.12(18) . . ?
O7 Tb1 N3 149.38(18) . 2_776 ?
O5 Tb1 N3 74.73(18) . 2_776 ?
O1 Tb1 N3 75.37(17) . 2_776 ?
O8 Tb1 N3 125.96(19) . 2_776 ?
O4 Tb1 N3 73.20(17) . 2_776 ?
O6 Tb1 N3 78.27(17) . 2_776 ?
O3 Tb1 N3 128.78(17) . 2_776 ?
C18 F7' F8' 51.7(11) . . ?
C18 F8' F7' 52.0(12) . . ?
N1 C1 N2 109.8(6) . . ?
N1 C1 C8 126.2(6) . . ?
N2 C1 C8 124.0(6) . . ?
N2 C2 C3 108.3(7) . . ?
N2 C2 C4 104.5(7) . . ?
C3 C2 C4 110.6(8) . . ?
N2 C2 C5 101.3(5) . . ?
C3 C2 C5 116.2(7) . . ?
C4 C2 C5 114.6(7) . . ?
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 C7 109.0(6) . . ?
N1 C5 C6 104.7(6) . . ?
C7 C5 C6 110.1(8) . . ?
N1 C5 C2 101.8(6) . . ?
C7 C5 C2 116.7(7) . . ?
C6 C5 C2 113.4(6) . . ?
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 C12 117.9(6) . . ?
C9 C8 C1 122.9(6) . . ?
C12 C8 C1 119.2(6) . . ?
C10 C9 C8 119.2(6) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.1(6) . . ?
C9 C10 Br1 119.2(5) . . ?
C11 C10 Br1 121.7(6) . . ?
C9 C10 Br1' 125.0(5) . . ?
C11 C10 Br1' 115.7(6) . . ?
Br1 C10 Br1' 9.9(3) . . ?
N3 C11 C10 123.4(6) . . ?
N3 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
N3 C12 C8 122.7(6) . . ?
N3 C12 H12 118.7 . . ?
C8 C12 H12 118.7 . . ?
F3' C13 F2 131.9(11) . . ?
F3' C13 F3 62.6(10) . . ?
F2 C13 F3 109.6(10) . . ?
F3' C13 F1' 116.5(12) . . ?
F2 C13 F1' 29.7(8) . . ?
F3 C13 F1' 130.0(11) . . ?
F3' C13 F1 38.4(8) . . ?
F2 C13 F1 108.9(10) . . ?
F3 C13 F1 98.4(9) . . ?
F1' C13 F1 83.4(11) . . ?
F3' C13 F2' 99.9(12) . . ?
F2 C13 F2' 72.7(10) . . ?
F3 C13 F2' 40.7(8) . . ?
F1' C13 F2' 100.1(12) . . ?
F1 C13 F2' 127.2(11) . . ?
F3' C13 C14 112.8(10) . . ?
F2 C13 C14 113.3(8) . . ?
F3 C13 C14 113.0(9) . . ?
F1' C13 C14 111.9(9) . . ?
F1 C13 C14 112.6(8) . . ?
F2' C13 C14 114.3(10) . . ?
O3 C14 C15 127.8(7) . . ?
O3 C14 C13 114.0(8) . . ?
C15 C14 C13 118.0(8) . . ?
C16 C15 C14 120.8(7) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
O4 C16 C15 128.9(8) . . ?
O4 C16 C17 112.4(7) . . ?
C15 C16 C17 118.7(7) . . ?
F6 C17 F4 110.2(9) . . ?
F6 C17 F5 105.1(10) . . ?
F4 C17 F5 102.0(8) . . ?
F6 C17 C16 113.1(7) . . ?
F4 C17 C16 114.6(7) . . ?
F5 C17 C16 110.9(8) . . ?
F9' C18 F8 110.9(16) . . ?
F9' C18 F8' 111.8(19) . . ?
F8 C18 F8' 38.5(12) . . ?
F9' C18 F9 78.0(13) . . ?
F8 C18 F9 101.3(10) . . ?
F8' C18 F9 64.6(14) . . ?
F9' C18 F7' 93.1(18) . . ?
F8 C18 F7' 38.4(12) . . ?
F8' C18 F7' 76.3(16) . . ?
F9 C18 F7' 132.3(15) . . ?
F9' C18 F7 29.1(11) . . ?
F8 C18 F7 109.9(10) . . ?
F8' C18 F7 130.1(15) . . ?
F9 C18 F7 106.6(10) . . ?
F7' C18 F7 78.1(14) . . ?
F9' C18 C19 127.4(15) . . ?
F8 C18 C19 116.0(10) . . ?
F8' C18 C19 119.4(15) . . ?
F9 C18 C19 113.4(9) . . ?
F7' C18 C19 109.1(15) . . ?
F7 C18 C19 109.2(10) . . ?
F9' C18 C19' 112.7(18) . . ?
F8 C18 C19' 133.3(15) . . ?
F8' C18 C19' 107.6(18) . . ?
F9 C18 C19' 72.7(15) . . ?
F7' C18 C19' 148.8(19) . . ?
F7 C18 C19' 116.3(14) . . ?
C19 C18 C19' 41.2(13) . . ?
O5 C19 C20 127.1(10) . . ?
O5 C19 C18 115.0(9) . . ?
C20 C19 C18 117.8(9) . . ?
C19 C20 C21 121.1(10) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
O6 C21 C20 127.7(10) . . ?
O6 C21 C22 112.3(9) . . ?
C20 C21 C22 120.0(10) . . ?
O5 C19' C20' 129(3) . . ?
O5 C19' C18 122(3) . . ?
C20' C19' C18 107(3) . . ?
C21' C20' C19' 116(3) . . ?
C21' C20' H20A 122.1 . . ?
C19' C20' H20A 122.1 . . ?
O8 C21' C20' 126(3) . . ?
O8 C21' C27 123(3) . . ?
C20' C21' C27 112(3) . . ?
F11' C22 F11 74.1(15) . . ?
F11' C22 F10 126.0(17) . . ?
F11 C22 F10 91.8(10) . . ?
F11' C22 F12 40.5(13) . . ?
F11 C22 F12 111.9(11) . . ?
F10 C22 F12 109.8(12) . . ?
F11' C22 F10' 109.8(19) . . ?
F11 C22 F10' 43.2(13) . . ?
F10 C22 F10' 51.0(13) . . ?
F12 C22 F10' 132.7(15) . . ?
F11' C22 F12' 114(2) . . ?
F11 C22 F12' 132.9(16) . . ?
F10 C22 F12' 44.6(13) . . ?
F12 C22 F12' 77.3(15) . . ?
F10' C22 F12' 95.5(19) . . ?
F11' C22 C21 111.9(17) . . ?
F11 C22 C21 105.4(10) . . ?
F10 C22 C21 122.1(10) . . ?
F12 C22 C21 113.5(10) . . ?
F10' C22 C21 112.3(14) . . ?
F12' C22 C21 112.8(15) . . ?
F11' C22 C26' 132(2) . . ?
F11 C22 C26' 129.8(16) . . ?
F10 C22 C26' 97.3(16) . . ?
F12 C22 C26' 111.0(15) . . ?
F10' C22 C26' 113.9(18) . . ?
F12' C22 C26' 81.4(19) . . ?
C21 C22 C26' 31.6(13) . . ?
F15 C23 F14 101.3(9) . . ?
F15 C23 F13 109.2(8) . . ?
F14 C23 F13 96.8(9) . . ?
F15 C23 F13' 126.9(12) . . ?
F14 C23 F13' 124.6(13) . . ?
F13 C23 F13' 46.7(11) . . ?
F15 C23 F15' 25.3(9) . . ?
F14 C23 F15' 125.8(12) . . ?
F13 C23 F15' 97.3(11) . . ?
F13' C23 F15' 102.3(14) . . ?
F15 C23 C24 115.9(8) . . ?
F14 C23 C24 115.9(8) . . ?
F13 C23 C24 115.4(8) . . ?
F13' C23 C24 69.3(12) . . ?
F15' C23 C24 104.3(11) . . ?
F15 C23 C24' 101.7(12) . . ?
F14 C23 C24' 77.5(12) . . ?
F13 C23 C24' 149.1(13) . . ?
F13' C23 C24' 112.2(15) . . ?
F15' C23 C24' 110.8(14) . . ?
C24 C23 C24' 46.3(11) . . ?
O7 C24 C25 125.7(9) . . ?
O7 C24 C23 113.9(8) . . ?
C25 C24 C23 120.5(9) . . ?
C26 C25 C24 122.7(9) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
O8 C26 C25 127.2(10) . . ?
O8 C26 C27 114.6(9) . . ?
C25 C26 C27 118.2(9) . . ?
O7 C24' C25' 122(3) . . ?
O7 C24' C23 116(2) . . ?
C25' C24' C23 121(2) . . ?
C26' C25' C24' 119(3) . . ?
C26' C25' H25A 120.3 . . ?
C24' C25' H25A 120.3 . . ?
O6 C26' C25' 131(3) . . ?
O6 C26' C22 119(2) . . ?
C25' C26' C22 109(3) . . ?
F17 C27 F17' 56.5(15) . . ?
F17 C27 F16 110.5(14) . . ?
F17' C27 F16 126.1(17) . . ?
F17 C27 F18 112.5(12) . . ?
F17' C27 F18 58.9(16) . . ?
F16 C27 F18 91.9(11) . . ?
F17 C27 F18' 130.3(18) . . ?
F17' C27 F18' 103.5(19) . . ?
F16 C27 F18' 40.5(14) . . ?
F18 C27 F18' 52.7(14) . . ?
F17 C27 F16' 43.6(13) . . ?
F17' C27 F16' 98(2) . . ?
F16 C27 F16' 75.7(16) . . ?
F18 C27 F16' 140.2(19) . . ?
F18' C27 F16' 113(2) . . ?
F17 C27 C26 114.9(11) . . ?
F17' C27 C26 111.1(17) . . ?
F16 C27 C26 120.1(11) . . ?
F18 C27 C26 104.3(12) . . ?
F18' C27 C26 114.8(16) . . ?
F16' C27 C26 114.7(17) . . ?
F17 C27 C21' 125.8(17) . . ?
F17' C27 C21' 147(2) . . ?
F16 C27 C21' 85.9(16) . . ?
F18 C27 C21' 118.4(17) . . ?
F18' C27 C21' 96.1(18) . . ?
F16' C27 C21' 99(2) . . ?
C26 C27 C21' 35.7(13) . . ?
O1 N1 C1 124.0(5) . . ?
O1 N1 C5 123.0(5) . . ?
C1 N1 C5 112.6(5) . . ?
O2 N2 C1 125.2(6) . . ?
O2 N2 C2 123.7(6) . . ?
C1 N2 C2 111.0(6) . . ?
C11 N3 C12 117.5(6) . . ?
C11 N3 Tb1 117.4(4) . 2_776 ?
C12 N3 Tb1 123.7(4) . 2_776 ?
N1 O1 Tb1 134.5(4) . . ?
C14 O3 Tb1 129.1(5) . . ?
C16 O4 Tb1 130.2(5) . . ?
C19' O5 C19 51.8(17) . . ?
C19' O5 Tb1 129.1(17) . . ?
C19 O5 Tb1 132.0(6) . . ?
C26' O6 C21 39.2(17) . . ?
C26' O6 Tb1 128.4(16) . . ?
C21 O6 Tb1 130.8(6) . . ?
C24' O7 C24 64.8(15) . . ?
C24' O7 Tb1 143.6(15) . . ?
C24 O7 Tb1 137.8(6) . . ?
C21' O8 C26 45.3(18) . . ?
C21' O8 Tb1 138.1(18) . . ?
C26 O8 Tb1 133.8(6) . . ?
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 O7 2.299(5) . ?
Tb1 O5 2.322(5) . ?
Tb1 O1 2.334(5) . ?
Tb1 O8 2.339(5) . ?
Tb1 O4 2.344(5) . ?
Tb1 O6 2.383(5) . ?
Tb1 O3 2.391(5) . ?
Tb1 N3 2.642(5) 2_776 ?
F1 C13 1.340(9) . ?
F2 C13 1.312(9) . ?
F3 C13 1.325(8) . ?
F1' C13 1.333(9) . ?
F2' C13 1.345(19) . ?
F3' C13 1.310(9) . ?
F4 C17 1.325(7) . ?
F5 C17 1.325(8) . ?
F6 C17 1.282(12) . ?
F7 C18 1.356(9) . ?
F8 C18 1.336(9) . ?
F9 C18 1.348(9) . ?
F10 C22 1.324(9) . ?
F11 C22 1.323(9) . ?
F12 C22 1.326(9) . ?
F7' C18 1.35(3) . ?
F7' F8' 1.67(3) . ?
F8' C18 1.346(9) . ?
F9' C18 1.319(10) . ?
F10' C22 1.334(10) . ?
F11' C22 1.25(3) . ?
F12' C22 1.338(9) . ?
F14 C23 1.309(8) . ?
F13 C23 1.329(8) . ?
F15 C23 1.304(8) . ?
F13' C23 1.331(9) . ?
F15' C23 1.353(9) . ?
F16 C27 1.337(9) . ?
F17 C27 1.249(18) . ?
F18 C27 1.338(9) . ?
F16' C27 1.347(10) . ?
F17' C27 1.332(10) . ?
F18' C27 1.339(10) . ?
Br1 C10 1.834(7) . ?
Br1' C10 1.979(9) . ?
C1 N1 1.322(9) . ?
C1 N2 1.360(8) . ?
C1 C8 1.458(9) . ?
C2 N2 1.508(9) . ?
C2 C3 1.509(11) . ?
C2 C4 1.523(12) . ?
C2 C5 1.547(11) . ?
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 1.488(8) . ?
C5 C7 1.526(10) . ?
C5 C6 1.538(12) . ?
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 1.376(9) . ?
C8 C12 1.406(8) . ?
C9 C10 1.367(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(9) . ?
C11 N3 1.330(9) . ?
C11 H11 0.9300 . ?
C12 N3 1.332(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.510(11) . ?
C14 O3 1.240(10) . ?
C14 C15 1.395(12) . ?
C15 C16 1.360(11) . ?
C15 H15 0.9300 . ?
C16 O4 1.255(8) . ?
C16 C17 1.509(12) . ?
C18 C19 1.463(15) . ?
C18 C19' 1.54(3) . ?
C19 O5 1.292(12) . ?
C19 C20 1.356(16) . ?
C20 C21 1.369(17) . ?
C20 H20 0.9300 . ?
C21 O6 1.293(12) . ?
C21 C22 1.515(14) . ?
C19' O5 1.11(3) . ?
C19' C20' 1.52(5) . ?
C20' C21' 1.41(5) . ?
C20' H20A 0.9300 . ?
C21' O8 1.10(4) . ?
C21' C27 1.54(4) . ?
C22 C26' 1.54(3) . ?
C23 C24 1.526(12) . ?
C23 C24' 1.62(3) . ?
C24 O7 1.225(11) . ?
C24 C25 1.386(14) . ?
C25 C26 1.350(15) . ?
C25 H25 0.9300 . ?
C26 O8 1.272(11) . ?
C26 C27 1.485(15) . ?
C24' O7 1.08(3) . ?
C24' C25' 1.45(4) . ?
C25' C26' 1.42(4) . ?
C25' H25A 0.9300 . ?
C26' O6 1.16(3) . ?
N1 O1 1.290(7) . ?
N2 O2 1.252(8) . ?
N3 Tb1 2.642(5) 2_776 ?
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 -17.3(7) . . . . ?
C3 C2 C5 N1 -134.4(7) . . . . ?
C4 C2 C5 N1 94.6(8) . . . . ?
N2 C2 C5 C7 -135.9(7) . . . . ?
C3 C2 C5 C7 107.0(9) . . . . ?
C4 C2 C5 C7 -24.0(10) . . . . ?
N2 C2 C5 C6 94.6(7) . . . . ?
C3 C2 C5 C6 -22.5(10) . . . . ?
C4 C2 C5 C6 -153.5(8) . . . . ?
N1 C1 C8 C9 129.5(7) . . . . ?
N2 C1 C8 C9 -49.1(10) . . . . ?
N1 C1 C8 C12 -52.5(9) . . . . ?
N2 C1 C8 C12 128.9(7) . . . . ?
C12 C8 C9 C10 3.1(10) . . . . ?
C1 C8 C9 C10 -178.8(6) . . . . ?
C8 C9 C10 C11 -3.5(11) . . . . ?
C8 C9 C10 Br1 -179.8(5) . . . . ?
C8 C9 C10 Br1' 170.8(6) . . . . ?
C9 C10 C11 N3 0.2(12) . . . . ?
Br1 C10 C11 N3 176.4(6) . . . . ?
Br1' C10 C11 N3 -174.6(6) . . . . ?
C9 C8 C12 N3 0.4(10) . . . . ?
C1 C8 C12 N3 -177.7(6) . . . . ?
F3' C13 C14 O3 -85.3(12) . . . . ?
F2 C13 C14 O3 80.6(11) . . . . ?
F3 C13 C14 O3 -153.9(9) . . . . ?
F1' C13 C14 O3 48.5(13) . . . . ?
F1 C13 C14 O3 -43.5(11) . . . . ?
F2' C13 C14 O3 161.4(11) . . . . ?
F3' C13 C14 C15 98.3(13) . . . . ?
F2 C13 C14 C15 -95.8(11) . . . . ?
F3 C13 C14 C15 29.6(12) . . . . ?
F1' C13 C14 C15 -128.0(12) . . . . ?
F1 C13 C14 C15 140.0(10) . . . . ?
F2' C13 C14 C15 -15.0(13) . . . . ?
O3 C14 C15 C16 -2.1(14) . . . . ?
C13 C14 C15 C16 173.8(8) . . . . ?
C14 C15 C16 O4 4.0(15) . . . . ?
C14 C15 C16 C17 -175.1(8) . . . . ?
O4 C16 C17 F6 -53.3(11) . . . . ?
C15 C16 C17 F6 126.0(10) . . . . ?
O4 C16 C17 F4 179.3(8) . . . . ?
C15 C16 C17 F4 -1.4(13) . . . . ?
O4 C16 C17 F5 64.5(10) . . . . ?
C15 C16 C17 F5 -116.2(10) . . . . ?
F7' F8' C18 F9' 88(2) . . . . ?
F7' F8' C18 F8 -9(2) . . . . ?
F7' F8' C18 F9 151.9(17) . . . . ?
F7' F8' C18 F7 61(2) . . . . ?
F7' F8' C18 C19 -104.5(17) . . . . ?
F7' F8' C18 C19' -148(2) . . . . ?
F8' F7' C18 F9' -111.7(19) . . . . ?
F8' F7' C18 F8 9(2) . . . . ?
F8' F7' C18 F9 -35(2) . . . . ?
F8' F7' C18 F7 -136.8(16) . . . . ?
F8' F7' C18 C19 116.8(16) . . . . ?
F8' F7' C18 C19' 101(4) . . . . ?
F9' C18 C19 O5 45(2) . . . . ?
F8 C18 C19 O5 -163.9(10) . . . . ?
F8' C18 C19 O5 -120.3(17) . . . . ?
F9 C18 C19 O5 -47.3(13) . . . . ?
F7' C18 C19 O5 155.0(15) . . . . ?
F7 C18 C19 O5 71.3(13) . . . . ?
C19' C18 C19 O5 -37.0(19) . . . . ?
F9' C18 C19 C20 -131.4(18) . . . . ?
F8 C18 C19 C20 19.4(16) . . . . ?
F8' C18 C19 C20 63(2) . . . . ?
F9 C18 C19 C20 136.0(11) . . . . ?
F7' C18 C19 C20 -21.8(18) . . . . ?
F7 C18 C19 C20 -105.4(12) . . . . ?
C19' C18 C19 C20 146(2) . . . . ?
O5 C19 C20 C21 -3.8(19) . . . . ?
C18 C19 C20 C21 172.5(10) . . . . ?
C19 C20 C21 O6 9.0(19) . . . . ?
C19 C20 C21 C22 -172.7(10) . . . . ?
F9' C18 C19' O5 -73(3) . . . . ?
F8 C18 C19' O5 129(2) . . . . ?
F8' C18 C19' O5 164(3) . . . . ?
F9 C18 C19' O5 -141(3) . . . . ?
F7' C18 C19' O5 71(5) . . . . ?
F7 C18 C19' O5 -41(3) . . . . ?
C19 C18 C19' O5 49(2) . . . . ?
F9' C18 C19' C20' 90(3) . . . . ?
F8 C18 C19' C20' -67(3) . . . . ?
F8' C18 C19' C20' -33(3) . . . . ?
F9 C18 C19' C20' 22(2) . . . . ?
F7' C18 C19' C20' -126(3) . . . . ?
F7 C18 C19' C20' 122(2) . . . . ?
C19 C18 C19' C20' -148(3) . . . . ?
O5 C19' C20' C21' -9(5) . . . . ?
C18 C19' C20' C21' -170(3) . . . . ?
C19' C20' C21' O8 -4(5) . . . . ?
C19' C20' C21' C27 175(2) . . . . ?
O6 C21 C22 F11' -172.4(17) . . . . ?
C20 C21 C22 F11' 9(2) . . . . ?
O6 C21 C22 F11 -93.7(12) . . . . ?
C20 C21 C22 F11 87.7(13) . . . . ?
O6 C21 C22 F10 8.5(15) . . . . ?
C20 C21 C22 F10 -170.0(12) . . . . ?
O6 C21 C22 F12 143.6(10) . . . . ?
C20 C21 C22 F12 -35.0(15) . . . . ?
O6 C21 C22 F10' -48.4(18) . . . . ?
C20 C21 C22 F10' 133.0(18) . . . . ?
O6 C21 C22 F12' 58.1(18) . . . . ?
C20 C21 C22 F12' -120.5(18) . . . . ?
O6 C21 C22 C26' 51(3) . . . . ?
C20 C21 C22 C26' -127(3) . . . . ?
F15 C23 C24 O7 51.5(12) . . . . ?
F14 C23 C24 O7 -67.1(12) . . . . ?
F13 C23 C24 O7 -179.1(9) . . . . ?
F13' C23 C24 O7 173.5(14) . . . . ?
F15' C23 C24 O7 75.5(13) . . . . ?
C24' C23 C24 O7 -29.7(15) . . . . ?
F15 C23 C24 C25 -127.7(11) . . . . ?
F14 C23 C24 C25 113.8(12) . . . . ?
F13 C23 C24 C25 1.8(14) . . . . ?
F13' C23 C24 C25 -5.6(14) . . . . ?
F15' C23 C24 C25 -103.6(13) . . . . ?
C24' C23 C24 C25 151.2(19) . . . . ?
O7 C24 C25 C26 1.5(18) . . . . ?
C23 C24 C25 C26 -179.5(10) . . . . ?
C24 C25 C26 O8 -4.8(19) . . . . ?
C24 C25 C26 C27 173.5(11) . . . . ?
F15 C23 C24' O7 -80(2) . . . . ?
F14 C23 C24' O7 -179(3) . . . . ?
F13 C23 C24' O7 99(3) . . . . ?
F13' C23 C24' O7 59(3) . . . . ?
F15' C23 C24' O7 -55(3) . . . . ?
C24 C23 C24' O7 35.1(17) . . . . ?
F15 C23 C24' C25' 90(2) . . . . ?
F14 C23 C24' C25' -9(2) . . . . ?
F13 C23 C24' C25' -91(3) . . . . ?
F13' C23 C24' C25' -131(2) . . . . ?
F15' C23 C24' C25' 115(3) . . . . ?
C24 C23 C24' C25' -155(3) . . . . ?
O7 C24' C25' C26' -4(5) . . . . ?
C23 C24' C25' C26' -174(2) . . . . ?
C24' C25' C26' O6 11(5) . . . . ?
C24' C25' C26' C22 175(2) . . . . ?
F11' C22 C26' O6 -126(3) . . . . ?
F11 C22 C26' O6 -20(4) . . . . ?
F10 C22 C26' O6 78(3) . . . . ?
F12 C22 C26' O6 -167(2) . . . . ?
F10' C22 C26' O6 28(4) . . . . ?
F12' C22 C26' O6 120(3) . . . . ?
C21 C22 C26' O6 -66(3) . . . . ?
F11' C22 C26' C25' 68(4) . . . . ?
F11 C22 C26' C25' 173.8(19) . . . . ?
F10 C22 C26' C25' -88(2) . . . . ?
F12 C22 C26' C25' 27(3) . . . . ?
F10' C22 C26' C25' -138(3) . . . . ?
F12' C22 C26' C25' -46(3) . . . . ?
C21 C22 C26' C25' 128(4) . . . . ?
O8 C26 C27 F17 160.1(12) . . . . ?
C25 C26 C27 F17 -18.4(17) . . . . ?
O8 C26 C27 F17' -138.1(18) . . . . ?
C25 C26 C27 F17' 43(2) . . . . ?
O8 C26 C27 F16 24.5(17) . . . . ?
C25 C26 C27 F16 -154.1(13) . . . . ?
O8 C26 C27 F18 -76.3(13) . . . . ?
C25 C26 C27 F18 105.1(13) . . . . ?
O8 C26 C27 F18' -21(2) . . . . ?
C25 C26 C27 F18' 160.3(18) . . . . ?
O8 C26 C27 F16' 111.8(16) . . . . ?
C25 C26 C27 F16' -66.8(19) . . . . ?
O8 C26 C27 C21' 43(2) . . . . ?
C25 C26 C27 C21' -136(3) . . . . ?
O8 C21' C27 F17 -142(3) . . . . ?
C20' C21' C27 F17 39(4) . . . . ?
O8 C21' C27 F17' -60(5) . . . . ?
C20' C21' C27 F17' 121(4) . . . . ?
O8 C21' C27 F16 106(3) . . . . ?
C20' C21' C27 F16 -73(3) . . . . ?
O8 C21' C27 F18 16(4) . . . . ?
C20' C21' C27 F18 -163(2) . . . . ?
O8 C21' C27 F18' 67(3) . . . . ?
C20' C21' C27 F18' -112(3) . . . . ?
O8 C21' C27 F16' -179(3) . . . . ?
C20' C21' C27 F16' 2(3) . . . . ?
O8 C21' C27 C26 -58(3) . . . . ?
C20' C21' C27 C26 123(4) . . . . ?
N2 C1 N1 O1 178.3(6) . . . . ?
C8 C1 N1 O1 -0.4(10) . . . . ?
N2 C1 N1 C5 -8.8(7) . . . . ?
C8 C1 N1 C5 172.5(6) . . . . ?
C7 C5 N1 O1 -46.0(9) . . . . ?
C6 C5 N1 O1 71.8(8) . . . . ?
C2 C5 N1 O1 -169.9(6) . . . . ?
C7 C5 N1 C1 141.1(7) . . . . ?
C6 C5 N1 C1 -101.2(7) . . . . ?
C2 C5 N1 C1 17.1(7) . . . . ?
N1 C1 N2 O2 178.4(6) . . . . ?
C8 C1 N2 O2 -2.9(11) . . . . ?
N1 C1 N2 C2 -4.0(8) . . . . ?
C8 C1 N2 C2 174.7(6) . . . . ?
C3 C2 N2 O2 -45.6(10) . . . . ?
C4 C2 N2 O2 72.3(9) . . . . ?
C5 C2 N2 O2 -168.3(7) . . . . ?
C3 C2 N2 C1 136.8(7) . . . . ?
C4 C2 N2 C1 -105.3(8) . . . . ?
C5 C2 N2 C1 14.1(7) . . . . ?
C10 C11 N3 C12 3.3(11) . . . . ?
C10 C11 N3 Tb1 -163.6(6) . . . 2_776 ?
C8 C12 N3 C11 -3.5(10) . . . . ?
C8 C12 N3 Tb1 162.4(5) . . . 2_776 ?
C1 N1 O1 Tb1 -86.9(7) . . . . ?
C5 N1 O1 Tb1 101.0(7) . . . . ?
O7 Tb1 O1 N1 -55.3(6) . . . . ?
O5 Tb1 O1 N1 -158.8(5) . . . . ?
O8 Tb1 O1 N1 13.2(8) . . . . ?
O4 Tb1 O1 N1 85.5(6) . . . . ?
O6 Tb1 O1 N1 -123.1(6) . . . . ?
O3 Tb1 O1 N1 17.3(5) . . . . ?
N3 Tb1 O1 N1 155.3(6) 2_776 . . . ?
C15 C14 O3 Tb1 -25.7(12) . . . . ?
C13 C14 O3 Tb1 158.2(5) . . . . ?
O7 Tb1 O3 C14 -118.8(6) . . . . ?
O5 Tb1 O3 C14 -46.5(8) . . . . ?
O1 Tb1 O3 C14 138.3(6) . . . . ?
O8 Tb1 O3 C14 -43.7(6) . . . . ?
O4 Tb1 O3 C14 32.8(6) . . . . ?
O6 Tb1 O3 C14 -168.4(6) . . . . ?
N3 Tb1 O3 C14 82.0(6) 2_776 . . . ?
C15 C16 O4 Tb1 23.0(13) . . . . ?
C17 C16 O4 Tb1 -157.8(5) . . . . ?
O7 Tb1 O4 C16 11.1(8) . . . . ?
O5 Tb1 O4 C16 115.8(7) . . . . ?
O1 Tb1 O4 C16 -102.0(7) . . . . ?
O8 Tb1 O4 C16 49.6(7) . . . . ?
O6 Tb1 O4 C16 -176.2(6) . . . . ?
O3 Tb1 O4 C16 -31.5(7) . . . . ?
N3 Tb1 O4 C16 -173.5(7) 2_776 . . . ?
C20' C19' O5 C19 155(5) . . . . ?
C18 C19' O5 C19 -45(2) . . . . ?
C20' C19' O5 Tb1 38(5) . . . . ?
C18 C19' O5 Tb1 -162.7(13) . . . . ?
C20 C19 O5 C19' -139(3) . . . . ?
C18 C19 O5 C19' 45(2) . . . . ?
C20 C19 O5 Tb1 -27.0(17) . . . . ?
C18 C19 O5 Tb1 156.6(6) . . . . ?
O7 Tb1 O5 C19' 34(2) . . . . ?
O1 Tb1 O5 C19' 140(2) . . . . ?
O8 Tb1 O5 C19' -36(2) . . . . ?
O4 Tb1 O5 C19' -105(2) . . . . ?
O6 Tb1 O5 C19' 103(2) . . . . ?
O3 Tb1 O5 C19' -33(2) . . . . ?
N3 Tb1 O5 C19' -174(2) 2_776 . . . ?
O7 Tb1 O5 C19 -36.0(9) . . . . ?
O1 Tb1 O5 C19 69.5(9) . . . . ?
O8 Tb1 O5 C19 -106.5(9) . . . . ?
O4 Tb1 O5 C19 -174.9(8) . . . . ?
O6 Tb1 O5 C19 33.1(8) . . . . ?
O3 Tb1 O5 C19 -103.6(9) . . . . ?
N3 Tb1 O5 C19 115.6(9) 2_776 . . . ?
C25' C26' O6 C21 -135(5) . . . . ?
C22 C26' O6 C21 63(3) . . . . ?
C25' C26' O6 Tb1 -24(5) . . . . ?
C22 C26' O6 Tb1 173.0(12) . . . . ?
C20 C21 O6 C26' 119(3) . . . . ?
C22 C21 O6 C26' -59(3) . . . . ?
C20 C21 O6 Tb1 15.5(16) . . . . ?
C22 C21 O6 Tb1 -163.0(5) . . . . ?
O7 Tb1 O6 C26' 21(2) . . . . ?
O5 Tb1 O6 C26' -79(2) . . . . ?
O1 Tb1 O6 C26' 126(2) . . . . ?
O8 Tb1 O6 C26' -31(2) . . . . ?
O4 Tb1 O6 C26' -154(2) . . . . ?
O3 Tb1 O6 C26' 72(2) . . . . ?
N3 Tb1 O6 C26' -157(2) 2_776 . . . ?
O7 Tb1 O6 C21 72.4(8) . . . . ?
O5 Tb1 O6 C21 -27.3(8) . . . . ?
O1 Tb1 O6 C21 177.1(8) . . . . ?
O8 Tb1 O6 C21 20.9(8) . . . . ?
O4 Tb1 O6 C21 -102.3(8) . . . . ?
O3 Tb1 O6 C21 123.6(8) . . . . ?
N3 Tb1 O6 C21 -105.0(8) 2_776 . . . ?
C25' C24' O7 C24 155(3) . . . . ?
C23 C24' O7 C24 -34.9(15) . . . . ?
C25' C24' O7 Tb1 17(5) . . . . ?
C23 C24' O7 Tb1 -172.9(6) . . . . ?
C25 C24 O7 C24' -144(2) . . . . ?
C23 C24 O7 C24' 36.6(18) . . . . ?
C25 C24 O7 Tb1 -0.7(17) . . . . ?
C23 C24 O7 Tb1 -179.8(5) . . . . ?
O5 Tb1 O7 C24' 48(3) . . . . ?
O1 Tb1 O7 C24' -91(3) . . . . ?
O8 Tb1 O7 C24' 117(3) . . . . ?
O4 Tb1 O7 C24' 156(3) . . . . ?
O6 Tb1 O7 C24' -21(3) . . . . ?
O3 Tb1 O7 C24' -163(3) . . . . ?
N3 Tb1 O7 C24' -16(3) 2_776 . . . ?
O5 Tb1 O7 C24 -67.2(9) . . . . ?
O1 Tb1 O7 C24 153.6(9) . . . . ?
O8 Tb1 O7 C24 1.4(9) . . . . ?
O4 Tb1 O7 C24 40.1(10) . . . . ?
O6 Tb1 O7 C24 -136.2(9) . . . . ?
O3 Tb1 O7 C24 81.7(9) . . . . ?
N3 Tb1 O7 C24 -131.1(9) 2_776 . . . ?
C20' C21' O8 C26 -127(5) . . . . ?
C27 C21' O8 C26 55(2) . . . . ?
C20' C21' O8 Tb1 -16(5) . . . . ?
C27 C21' O8 Tb1 165.4(10) . . . . ?
C25 C26 O8 C21' 127(3) . . . . ?
C27 C26 O8 C21' -51(2) . . . . ?
C25 C26 O8 Tb1 7.2(17) . . . . ?
C27 C26 O8 Tb1 -171.2(7) . . . . ?
O7 Tb1 O8 C21' -71(3) . . . . ?
O5 Tb1 O8 C21' 28(3) . . . . ?
O1 Tb1 O8 C21' -146(3) . . . . ?
O4 Tb1 O8 C21' 135(3) . . . . ?
O6 Tb1 O8 C21' -21(3) . . . . ?
O3 Tb1 O8 C21' -151(3) . . . . ?
N3 Tb1 O8 C21' 81(3) 2_776 . . . ?
O7 Tb1 O8 C26 -4.5(8) . . . . ?
O5 Tb1 O8 C26 94.9(9) . . . . ?
O1 Tb1 O8 C26 -79.4(9) . . . . ?
O4 Tb1 O8 C26 -158.2(9) . . . . ?
O6 Tb1 O8 C26 46.5(9) . . . . ?
O3 Tb1 O8 C26 -83.5(9) . . . . ?
N3 Tb1 O8 C26 147.9(8) 2_776 . . . ?
