#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:37:20 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177793 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037755.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_7037755
loop_
_publ_author_name
'Li, Jia-Jia'
'Fan, Ting-Ting'
'Qu, Xiang-Long'
'Han, Hong-Liang'
'Li, Xia'
_publ_section_title
;
 Temperature-induced 1D lanthanide polymeric frameworks based on Lnn (n =
 2, 2, 4, 6) cores: synthesis, crystal structures and luminescence
 properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2924
_journal_page_last               2935
_journal_paper_doi               10.1039/c5dt04262c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C75 H31 F20 N6 O21 Tb3'
_chemical_formula_weight         2208.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-21 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                94.0300(10)
_cell_angle_beta                 106.6950(10)
_cell_angle_gamma                106.0090(10)
_cell_formula_units_Z            2
_cell_length_a                   14.8112(5)
_cell_length_b                   15.1466(6)
_cell_length_c                   17.7503(6)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5508
_cell_measurement_theta_min      2.2473
_cell_volume                     3617.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker 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  0.0251
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25259
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         1.510
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  0.5962
_exptl_absorpt_correction_T_min  0.5681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         16587
_refine_ls_number_restraints     883
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0428P)²+1.2819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14274
_reflns_number_total             16587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04262c2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7037751--7037761.cif.'
_cod_database_code               7037755
_audit_block_doi                 10.5517/cc14bptz
_shelx_shelxl_version_number     2014/7
_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   0.568
_shelx_estimated_absorpt_t_max   0.596
loop_
_space_group_symop_operation_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_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
Tb1 Tb -0.00808(2) 0.20773(2) 0.08859(2) 0.00900(5) Uani 1 1 d . U . . .
Tb2 Tb 0.35200(2) 0.19067(2) 0.28975(2) 0.00893(5) Uani 1 1 d . U . . .
Tb3 Tb 0.37122(2) 0.50566(2) 0.35214(2) 0.00770(5) Uani 1 1 d . U . . .
C1 C 0.4156(3) 0.6441(3) 0.2110(2) 0.0161(8) Uani 1 1 d . U . . .
H1 H 0.4548 0.6064 0.2074 0.019 Uiso 1 1 calc R U . . .
C2 C 0.4146(3) 0.7149(3) 0.1629(3) 0.0202(9) Uani 1 1 d . U . . .
H2 H 0.4542 0.7242 0.1301 0.024 Uiso 1 1 calc R U . . .
C3 C 0.3551(3) 0.7693(3) 0.1648(2) 0.0185(9) Uani 1 1 d . U . . .
H3 H 0.3524 0.8152 0.1328 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2977(3) 0.7538(3) 0.2170(2) 0.0141(8) Uani 1 1 d . U . . .
C5 C 0.2334(3) 0.8082(3) 0.2212(2) 0.0195(9) Uani 1 1 d . U . . .
H5 H 0.2295 0.8546 0.1898 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1785(3) 0.7921(3) 0.2707(3) 0.0206(9) Uani 1 1 d . U . . .
H6 H 0.1354 0.8264 0.2716 0.025 Uiso 1 1 calc R U . . .
C7 C 0.1851(3) 0.7235(3) 0.3218(2) 0.0158(8) Uani 1 1 d . U . . .
C8 C 0.1314(3) 0.7069(3) 0.3754(3) 0.0219(9) Uani 1 1 d . U . . .
H8 H 0.0865 0.7390 0.3771 0.026 Uiso 1 1 calc R U . . .
C9 C 0.1449(3) 0.6437(3) 0.4253(3) 0.0212(9) Uani 1 1 d . U . . .
H9 H 0.1101 0.6325 0.4615 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2120(3) 0.5964(3) 0.4206(2) 0.0149(8) Uani 1 1 d . U . . .
H10 H 0.2213 0.5540 0.4552 0.018 Uiso 1 1 calc R U . . .
C11 C 0.2501(3) 0.6704(3) 0.3201(2) 0.0108(7) Uani 1 1 d . U . . .
C12 C 0.3053(3) 0.6841(3) 0.2649(2) 0.0117(8) Uani 1 1 d . U . . .
C13 C 0.5775(3) 0.1632(3) 0.2980(3) 0.0252(10) Uani 1 1 d . U . . .
H13 H 0.5839 0.2194 0.2787 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6518(4) 0.1211(4) 0.3009(3) 0.0337(12) Uani 1 1 d . U . . .
H14 H 0.7063 0.1496 0.2854 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6421(4) 0.0390(4) 0.3267(3) 0.0344(13) Uani 1 1 d . U . . .
H15 H 0.6885 0.0083 0.3265 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5623(4) -0.0007(3) 0.3537(3) 0.0293(12) Uani 1 1 d . U . . .
C17 C 0.5478(4) -0.0866(4) 0.3855(3) 0.0395(14) Uani 1 1 d . U . . .
H17 H 0.5903 -0.1215 0.3842 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4748(4) -0.1179(3) 0.4167(3) 0.0352(13) Uani 1 1 d . U . . .
H18 H 0.4690 -0.1726 0.4383 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4052(4) -0.0675(3) 0.4171(3) 0.0290(11) Uani 1 1 d . U . . .
C20 C 0.3313(4) -0.0940(3) 0.4522(3) 0.0337(13) Uani 1 1 d . U . . .
H20 H 0.3254 -0.1464 0.4770 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2669(4) -0.0433(3) 0.4508(3) 0.0305(11) Uani 1 1 d . U . . .
H21 H 0.2180 -0.0603 0.4749 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2771(3) 0.0359(3) 0.4114(2) 0.0227(10) Uani 1 1 d . U . . .
H22 H 0.2328 0.0695 0.4090 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4125(3) 0.0146(3) 0.3814(2) 0.0224(10) Uani 1 1 d . U . . .
C24 C 0.4923(3) 0.0482(3) 0.3504(2) 0.0203(9) Uani 1 1 d . U . . .
C25 C 0.0118(3) 0.3132(3) -0.0734(2) 0.0158(8) Uani 1 1 d . U . . .
H25 H 0.0512 0.2752 -0.0747 0.019 Uiso 1 1 calc R U . . .
C26 C 0.0056(3) 0.3765(3) -0.1281(2) 0.0187(9) Uani 1 1 d . U . . .
H26 H 0.0407 0.3800 -0.1642 0.022 Uiso 1 1 calc R U . . .
C27 C -0.0527(3) 0.4326(3) -0.1272(2) 0.0184(9) Uani 1 1 d . U . . .
H27 H -0.0573 0.4748 -0.1627 0.022 Uiso 1 1 calc R U . . .
C28 C -0.1055(3) 0.4257(3) -0.0722(2) 0.0143(8) Uani 1 1 d . U . . .
C29 C -0.1688(3) 0.4815(3) -0.0677(2) 0.0205(9) Uani 1 1 d . U . . .
H29 H -0.1763 0.5240 -0.1025 0.025 Uiso 1 1 calc R U . . .
C30 C -0.2175(3) 0.4729(3) -0.0137(3) 0.0198(9) Uani 1 1 d . U . . .
H30 H -0.2577 0.5100 -0.0115 0.024 Uiso 1 1 calc R U . . .
C31 C -0.2083(3) 0.4072(3) 0.0407(2) 0.0148(8) Uani 1 1 d . U . . .
C32 C -0.2568(3) 0.3974(3) 0.0987(3) 0.0206(9) Uani 1 1 d . U . . .
H32 H -0.2949 0.4355 0.1044 0.025 Uiso 1 1 calc R U . . .
C33 C -0.2472(3) 0.3312(3) 0.1466(3) 0.0198(9) Uani 1 1 d . U . . .
H33 H -0.2804 0.3222 0.1840 0.024 Uiso 1 1 calc R U . . .
C34 C -0.1863(3) 0.2773(3) 0.1383(2) 0.0172(8) Uani 1 1 d . U . . .
H34 H -0.1805 0.2322 0.1707 0.021 Uiso 1 1 calc R U . . .
C35 C -0.1475(3) 0.3510(3) 0.0376(2) 0.0127(8) Uani 1 1 d . U . . .
C36 C -0.0948(3) 0.3603(3) -0.0191(2) 0.0113(8) Uani 1 1 d . U . . .
C37 C 0.2310(3) 0.2609(3) 0.1166(2) 0.0112(8) Uani 1 1 d . U . . .
C38 C 0.3164(3) 0.2975(3) 0.0842(2) 0.0102(7) Uani 1 1 d . U . . .
C39 C 0.3042(3) 0.2784(3) 0.0032(2) 0.0143(8) Uani 1 1 d . U . . .
C40 C 0.3797(3) 0.3168(3) -0.0269(2) 0.0152(8) Uani 1 1 d . U . . .
C41 C 0.4685(3) 0.3755(3) 0.0232(2) 0.0154(8) Uani 1 1 d . U . . .
C42 C 0.4823(3) 0.3945(3) 0.1038(2) 0.0150(8) Uani 1 1 d . U . . .
C43 C 0.4085(3) 0.3546(3) 0.1353(2) 0.0108(7) Uani 1 1 d . U . . .
C44 C 0.4310(3) 0.3799(3) 0.2248(2) 0.0091(7) Uani 1 1 d . U . . .
C45 C 0.5878(3) 0.6847(3) 0.4210(2) 0.0107(7) Uani 1 1 d . U . . .
C46 C 0.6418(3) 0.6360(3) 0.3799(2) 0.0117(8) Uani 1 1 d . U . . .
C47 C 0.6891(3) 0.6771(3) 0.3285(3) 0.0197(9) Uani 1 1 d . U . . .
C48 C 0.7398(3) 0.6322(3) 0.2926(3) 0.0243(10) Uani 1 1 d . U . . .
C49 C 0.7466(3) 0.5469(3) 0.3104(2) 0.0200(9) Uani 1 1 d . U . . .
C50 C 0.7004(3) 0.5056(3) 0.3617(2) 0.0160(8) Uani 1 1 d . U . . .
C51 C 0.6468(3) 0.5486(3) 0.3959(2) 0.0116(8) Uani 1 1 d . U . . .
C52 C 0.5963(3) 0.5004(3) 0.4523(2) 0.0101(7) Uani 1 1 d . U . . .
C53 C 0.2303(3) 0.2820(3) 0.3496(2) 0.0097(7) Uani 1 1 d . U . . .
C54 C 0.1512(3) 0.3183(3) 0.3649(2) 0.0121(8) Uani 1 1 d . U . . .
C55 C 0.1194(3) 0.2981(3) 0.4303(2) 0.0179(9) Uani 1 1 d . U . . .
C56 C 0.0477(4) 0.3313(4) 0.4447(3) 0.0274(11) Uani 1 1 d . U . . .
C57 C 0.0032(3) 0.3820(4) 0.3926(3) 0.0265(10) Uani 1 1 d . U . . .
C58 C 0.0320(3) 0.3998(3) 0.3260(2) 0.0154(8) Uani 1 1 d . U . . .
C59 C 0.1063(3) 0.3697(3) 0.3117(2) 0.0101(7) Uani 1 1 d . U . . .
C60 C 0.1352(3) 0.3921(3) 0.2380(2) 0.0106(7) Uani 1 1 d . U . . .
C61 C -0.1996(3) 0.0098(3) 0.0188(2) 0.0134(8) Uani 1 1 d . U . . .
C62 C -0.3047(3) -0.0341(3) 0.0201(2) 0.0136(8) Uani 1 1 d . U . . .
C63 C -0.3264(3) -0.0381(3) 0.0906(2) 0.0157(8) Uani 1 1 d . U . . .
C64 C -0.4221(3) -0.0780(3) 0.0914(2) 0.0190(9) Uani 1 1 d . U . . .
C65 C -0.4974(3) -0.1143(3) 0.0206(3) 0.0178(9) Uani 1 1 d . U . . .
C66 C -0.4771(3) -0.1108(3) -0.0509(2) 0.0142(8) Uani 1 1 d . U . . .
C67 C -0.3807(3) -0.0714(2) -0.0517(2) 0.0103(7) Uani 1 1 d . U . . .
C68 C -0.3586(3) -0.0659(3) -0.1301(2) 0.0134(8) Uani 1 1 d . U . . .
C69 C -0.0056(3) 0.1043(3) 0.2118(2) 0.0171(9) Uani 1 1 d D U . . .
F1 F 0.21874(17) 0.22298(17) -0.04917(13) 0.0186(5) Uani 1 1 d . U . . .
F2 F 0.36682(18) 0.29594(19) -0.10488(14) 0.0251(6) Uani 1 1 d . U . . .
F3 F 0.54029(18) 0.4159(2) -0.00758(15) 0.0266(6) Uani 1 1 d . U . . .
F4 F 0.56994(17) 0.45401(18) 0.15121(14) 0.0221(6) Uani 1 1 d . U . . .
F5 F 0.6847(2) 0.76093(18) 0.30995(16) 0.0305(6) Uani 1 1 d . U . . .
F6 F 0.7822(2) 0.6709(2) 0.24074(18) 0.0401(8) Uani 1 1 d . U . . .
F7 F 0.7966(2) 0.5041(2) 0.27644(16) 0.0338(7) Uani 1 1 d . U . . .
F8 F 0.70731(19) 0.42098(17) 0.37763(14) 0.0219(5) Uani 1 1 d . U . . .
F9 F 0.15974(18) 0.24858(19) 0.48097(14) 0.0237(6) Uani 1 1 d . U . . .
F10 F 0.0202(2) 0.3148(3) 0.50943(18) 0.0438(9) Uani 1 1 d . U . . .
F11 F -0.0675(2) 0.4150(2) 0.40680(18) 0.0438(9) Uani 1 1 d . U . . .
F12 F -0.01283(18) 0.44969(18) 0.27619(14) 0.0221(5) Uani 1 1 d . U . . .
F13 F -0.25464(19) -0.00441(19) 0.16164(14) 0.0285(6) Uani 1 1 d . U . . .
F14 F -0.4426(2) -0.0813(2) 0.15979(15) 0.0318(7) Uani 1 1 d . U . . .
F15 F -0.59169(17) -0.15188(18) 0.01940(15) 0.0247(6) Uani 1 1 d . U . . .
F16 F -0.55292(17) -0.14524(18) -0.11874(14) 0.0221(6) Uani 1 1 d . U . . .
N3 N 0.4992(3) 0.1280(2) 0.3208(2) 0.0190(8) Uani 1 1 d . U . . .
N4 N 0.3464(3) 0.0633(2) 0.3782(2) 0.0188(8) Uani 1 1 d . U . . .
N5 N -0.0361(2) 0.3054(2) -0.02046(19) 0.0131(7) Uani 1 1 d . U . . .
N6 N -0.1364(2) 0.2876(2) 0.08655(18) 0.0120(7) Uani 1 1 d . U . . .
N2 N 0.3636(2) 0.6291(2) 0.26070(18) 0.0119(7) Uani 1 1 d . U . . .
N1 N 0.2636(2) 0.6078(2) 0.37009(18) 0.0114(7) Uani 1 1 d . U . . .
O1 O 0.14633(19) 0.25049(19) 0.06994(16) 0.0147(6) Uani 1 1 d . U . . .
O2 O 0.25052(19) 0.24704(18) 0.18739(15) 0.0118(5) Uani 1 1 d . U . . .
O3 O 0.46224(19) 0.32516(18) 0.26810(15) 0.0103(5) Uani 1 1 d . U . . .
O4 O 0.41925(19) 0.45450(18) 0.24721(15) 0.0112(5) Uani 1 1 d . U . . .
O5 O 0.49929(19) 0.63746(18) 0.41298(16) 0.0128(6) Uani 1 1 d . U . . .
O6 O 0.6330(2) 0.76266(18) 0.46099(17) 0.0162(6) Uani 1 1 d . U . . .
O7 O 0.65145(19) 0.50946(18) 0.52321(15) 0.0122(5) Uani 1 1 d . U . . .
O8 O 0.50645(19) 0.45423(18) 0.42457(15) 0.0118(5) Uani 1 1 d . U . . .
O9 O 0.30735(19) 0.34032(18) 0.34368(15) 0.0116(5) Uani 1 1 d . U . . .
O10 O 0.2169(2) 0.19626(18) 0.34074(16) 0.0127(6) Uani 1 1 d . U . . .
O11 O 0.21699(19) 0.45216(19) 0.24869(15) 0.0126(6) Uani 1 1 d . U . . .
O12 O 0.0739(2) 0.35089(18) 0.17177(15) 0.0127(6) Uani 1 1 d . U . . .
O13 O -0.1595(2) 0.09356(19) 0.05273(16) 0.0164(6) Uani 1 1 d . U . . .
O14 O -0.1625(2) -0.03886(19) -0.01494(17) 0.0180(6) Uani 1 1 d . U . . .
O15 O -0.3173(2) 0.0121(2) -0.14253(18) 0.0206(6) Uani 1 1 d . U . . .
O16 O -0.38131(19) -0.14365(19) -0.17351(15) 0.0129(6) Uani 1 1 d . U . . .
O17 O -0.0333(2) 0.1758(2) 0.21457(16) 0.0184(6) Uani 1 1 d . U . . .
O18 O 0.0351(2) 0.0867(2) 0.16088(17) 0.0186(6) Uani 1 1 d . U . . .
O19 O -0.0085(2) 0.10564(19) -0.02241(16) 0.0154(6) Uani 1 1 d . U . . .
H19A H 0.0424 0.0875 -0.0249 0.023 Uiso 1 1 d R U . . .
H19B H -0.0549 0.0601 -0.0268 0.023 Uiso 1 1 d R U . . .
O20 O 0.4558(2) 0.25956(18) 0.42237(15) 0.0137(6) Uani 1 1 d . U . . .
H20A H 0.4688 0.3272 0.4284 0.021 Uiso 1 1 d R U . . .
H20B H 0.4225 0.2345 0.4602 0.021 Uiso 1 1 d R U . . .
O21 O 0.21310(19) 0.05253(18) 0.22427(16) 0.0136(6) Uani 1 1 d . U . . .
H21B H 0.2286 0.0260 0.1966 0.020 Uiso 1 1 d R U . . .
H21A H 0.1644 0.0377 0.2211 0.020 Uiso 1 1 d R U . . .
C70 C -0.0264(8) 0.0302(6) 0.2610(5) 0.0278(10) Uani 0.680(5) 1 d D U P A 1
C71 C -0.0213(7) -0.0582(8) 0.2369(6) 0.0283(10) Uani 0.680(5) 1 d . U P A 1
H71 H -0.0015 -0.0687 0.1928 0.034 Uiso 0.680(5) 1 d R U P A 1
C72 C -0.0446(5) -0.1305(5) 0.2791(5) 0.0290(10) Uani 0.680(5) 1 d . U P A 1
C73 C -0.0720(6) -0.1137(6) 0.3466(5) 0.0299(10) Uani 0.680(5) 1 d . U P A 1
C74 C -0.0811(5) -0.0279(6) 0.3678(5) 0.0297(9) Uani 0.680(5) 1 d . U P A 1
C75 C -0.0577(5) 0.0436(6) 0.3245(5) 0.0285(10) Uani 0.680(5) 1 d . U P A 1
F17 F -0.0394(3) -0.2153(3) 0.2572(3) 0.0423(14) Uani 0.680(5) 1 d . U P A 1
F18 F -0.0935(3) -0.1855(4) 0.3867(3) 0.0481(15) Uani 0.680(5) 1 d . U P A 1
F19 F -0.1087(4) -0.0148(4) 0.4312(3) 0.0558(16) Uani 0.680(5) 1 d . U P A 1
F20 F -0.0689(4) 0.1238(4) 0.3489(3) 0.0389(14) Uani 0.680(5) 1 d . U P A 1
C70A C -0.026(2) 0.0485(15) 0.2754(12) 0.040(2) Uani 0.320(5) 1 d D U P A 2
C75A C -0.0167(13) -0.0354(13) 0.2806(13) 0.040(2) Uani 0.320(5) 1 d . U P A 2
C74A C -0.0322(14) -0.0855(14) 0.3382(12) 0.041(2) Uani 0.320(5) 1 d . U P A 2
C73A C -0.0590(13) -0.0489(14) 0.3958(12) 0.041(2) Uani 0.320(5) 1 d . U P A 2
C72A C -0.0668(13) 0.0467(13) 0.4019(11) 0.041(2) Uani 0.320(5) 1 d . U P A 2
C71A C -0.0505(19) 0.097(2) 0.3448(18) 0.041(2) Uani 0.320(5) 1 d . U P A 2
H71A H -0.0536 0.1574 0.3465 0.049 Uiso 0.320(5) 1 calc R U P A 2
F20A F 0.0038(11) -0.0783(9) 0.2249(10) 0.067(4) Uani 0.320(5) 1 d . U P A 2
F19A F -0.0276(8) -0.1731(8) 0.3397(9) 0.072(4) Uani 0.320(5) 1 d . U P A 2
F18A F -0.0764(9) -0.0969(11) 0.4573(9) 0.067(6) Uani 0.320(5) 1 d . U P A 2
F17A F -0.0947(9) 0.0789(11) 0.4592(7) 0.072(4) Uani 0.320(5) 1 d . U P A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O13 Tb1 O1 144.33(10) . .
O13 Tb1 O12 138.88(9) . .
O1 Tb1 O12 76.79(9) . .
O13 Tb1 O19 75.41(9) . .
O1 Tb1 O19 69.56(9) . .
O12 Tb1 O19 144.80(9) . .
O13 Tb1 O17 75.56(10) . .
O1 Tb1 O17 123.92(9) . .
O12 Tb1 O17 77.03(9) . .
O19 Tb1 O17 130.94(9) . .
O13 Tb1 O18 78.61(10) . .
O1 Tb1 O18 89.91(9) . .
O12 Tb1 O18 108.49(9) . .
O19 Tb1 O18 81.95(10) . .
O17 Tb1 O18 54.04(10) . .
O13 Tb1 N6 72.76(10) . .
O1 Tb1 N6 134.60(10) . .
O12 Tb1 N6 73.21(10) . .
O19 Tb1 N6 125.33(10) . .
O17 Tb1 N6 81.15(10) . .
O18 Tb1 N6 131.61(10) . .
O13 Tb1 N5 101.60(10) . .
O1 Tb1 N5 78.75(10) . .
O12 Tb1 N5 84.22(10) . .
O19 Tb1 N5 79.52(10) . .
O17 Tb1 N5 145.02(10) . .
O18 Tb1 N5 160.74(10) . .
N6 Tb1 N5 65.15(10) . .
O13 Tb1 C69 72.78(11) . .
O1 Tb1 C69 110.32(11) . .
O12 Tb1 C69 95.05(11) . .
O19 Tb1 C69 105.83(11) . .
O17 Tb1 C69 27.01(11) . .
O18 Tb1 C69 27.27(11) . .
N6 Tb1 C69 105.58(12) . .
N5 Tb1 C69 170.54(11) . .
O16 Tb2 O3 75.08(9) 2 .
O16 Tb2 O2 74.72(9) 2 .
O3 Tb2 O2 75.45(9) . .
O16 Tb2 O20 134.13(9) 2 .
O3 Tb2 O20 78.20(9) . .
O2 Tb2 O20 132.34(9) . .
O16 Tb2 O21 75.58(9) 2 .
O3 Tb2 O21 144.17(9) . .
O2 Tb2 O21 77.34(9) . .
O20 Tb2 O21 137.61(9) . .
O16 Tb2 O10 141.34(9) 2 .
O3 Tb2 O10 122.82(9) . .
O2 Tb2 O10 77.60(9) . .
O20 Tb2 O10 84.52(9) . .
O21 Tb2 O10 72.40(9) . .
O16 Tb2 N3 68.85(10) 2 .
O3 Tb2 N3 85.29(10) . .
O2 Tb2 N3 142.09(10) . .
O20 Tb2 N3 72.43(10) . .
O21 Tb2 N3 102.77(10) . .
O10 Tb2 N3 139.34(10) . .
O16 Tb2 N4 110.86(10) 2 .
O3 Tb2 N4 141.75(10) . .
O2 Tb2 N4 142.75(10) . .
O20 Tb2 N4 71.31(10) . .
O21 Tb2 N4 69.18(10) . .
O10 Tb2 N4 77.12(10) . .
N3 Tb2 N4 64.06(12) . .
O16 Tb2 O9 134.19(9) 2 .
O3 Tb2 O9 72.59(8) . .
O2 Tb2 O9 66.38(8) . .
O20 Tb2 O9 68.15(8) . .
O21 Tb2 O9 116.34(8) . .
O10 Tb2 O9 50.45(8) . .
N3 Tb2 O9 137.77(10) . .
N4 Tb2 O9 114.67(10) . .
O16 Tb2 C53 142.73(9) 2 .
O3 Tb2 C53 97.94(9) . .
O2 Tb2 C53 68.14(9) . .
O20 Tb2 C53 77.18(9) . .
O21 Tb2 C53 93.08(10) . .
O10 Tb2 C53 24.89(9) . .
N3 Tb2 C53 148.10(10) . .
N4 Tb2 C53 97.25(11) . .
O9 Tb2 C53 25.73(9) . .
O5 Tb3 O4 101.75(9) . .
O5 Tb3 O7 87.80(9) . 2_666
O4 Tb3 O7 150.15(9) . 2_666
O5 Tb3 O11 141.60(9) . .
O4 Tb3 O11 79.14(9) . .
O7 Tb3 O11 110.62(9) 2_666 .
O5 Tb3 O9 146.27(9) . .
O4 Tb3 O9 79.43(9) . .
O7 Tb3 O9 77.27(9) 2_666 .
O11 Tb3 O9 72.07(9) . .
O5 Tb3 O8 74.17(9) . .
O4 Tb3 O8 79.82(9) . .
O7 Tb3 O8 75.68(9) 2_666 .
O11 Tb3 O8 141.75(9) . .
O9 Tb3 O8 72.90(9) . .
O5 Tb3 N2 71.47(10) . .
O4 Tb3 N2 75.18(9) . .
O7 Tb3 N2 134.42(9) 2_666 .
O11 Tb3 N2 71.77(10) . .
O9 Tb3 N2 138.90(9) . .
O8 Tb3 N2 131.72(10) . .
O5 Tb3 N1 83.76(10) . .
O4 Tb3 N1 135.36(9) . .
O7 Tb3 N1 73.29(9) 2_666 .
O11 Tb3 N1 70.76(10) . .
O9 Tb3 N1 119.34(9) . .
O8 Tb3 N1 142.34(9) . .
N2 Tb3 N1 64.63(10) . .
N2 C1 C2 123.2(4) . .
N2 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 119.7(4) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C2 C3 C4 118.1(4) . .
C2 C3 H3 120.9 . .
C4 C3 H3 120.9 . .
C12 C4 C3 118.7(4) . .
C12 C4 C5 120.6(4) . .
C3 C4 C5 120.7(4) . .
C6 C5 C4 120.0(4) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 121.5(4) . .
C5 C6 H6 119.2 . .
C7 C6 H6 119.2 . .
C8 C7 C11 117.6(4) . .
C8 C7 C6 122.9(4) . .
C11 C7 C6 119.4(4) . .
C9 C8 C7 119.9(4) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 118.4(4) . .
C8 C9 H9 120.8 . .
C10 C9 H9 120.8 . .
N1 C10 C9 124.4(4) . .
N1 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
N1 C11 C7 122.2(4) . .
N1 C11 C12 118.4(3) . .
C7 C11 C12 119.4(3) . .
N2 C12 C4 122.1(4) . .
N2 C12 C11 118.9(3) . .
C4 C12 C11 119.0(3) . .
N3 C13 C14 124.3(5) . .
N3 C13 H13 117.9 . .
C14 C13 H13 117.9 . .
C15 C14 C13 118.3(5) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
C14 C15 C16 120.2(4) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C24 117.3(4) . .
C15 C16 C17 124.3(5) . .
C24 C16 C17 118.4(5) . .
C18 C17 C16 122.0(5) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C17 C18 C19 120.6(5) . .
C17 C18 H18 119.7 . .
C19 C18 H18 119.7 . .
C20 C19 C23 117.5(4) . .
C20 C19 C18 123.1(5) . .
C23 C19 C18 119.3(5) . .
C21 C20 C19 120.6(4) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C20 C21 C22 118.2(5) . .
C20 C21 H21 120.9 . .
C22 C21 H21 120.9 . .
N4 C22 C21 122.8(4) . .
N4 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
N4 C23 C19 121.5(5) . .
N4 C23 C24 119.3(4) . .
C19 C23 C24 119.2(4) . .
N3 C24 C16 122.5(4) . .
N3 C24 C23 117.2(4) . .
C16 C24 C23 120.3(4) . .
N5 C25 C26 123.1(4) . .
N5 C25 H25 118.5 . .
C26 C25 H25 118.5 . .
C27 C26 C25 119.2(4) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C26 C27 C28 119.4(4) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C36 117.7(4) . .
C27 C28 C29 123.0(4) . .
C36 C28 C29 119.3(4) . .
C30 C29 C28 120.9(4) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 121.0(4) . .
C29 C30 H30 119.5 . .
C31 C30 H30 119.5 . .
C35 C31 C32 117.8(4) . .
C35 C31 C30 119.7(4) . .
C32 C31 C30 122.5(4) . .
C33 C32 C31 119.3(4) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C32 C33 C34 118.8(4) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
N6 C34 C33 123.3(4) . .
N6 C34 H34 118.4 . .
C33 C34 H34 118.4 . .
N6 C35 C31 122.5(4) . .
N6 C35 C36 117.8(3) . .
C31 C35 C36 119.6(4) . .
N5 C36 C28 122.2(4) . .
N5 C36 C35 118.4(3) . .
C28 C36 C35 119.4(3) . .
O1 C37 O2 125.4(4) . .
O1 C37 C38 115.9(3) . .
O2 C37 C38 118.6(3) . .
C39 C38 C43 118.5(3) . .
C39 C38 C37 121.4(3) . .
C43 C38 C37 120.1(3) . .
F1 C39 C40 116.8(3) . .
F1 C39 C38 122.0(4) . .
C40 C39 C38 121.3(4) . .
F2 C40 C41 120.1(4) . .
F2 C40 C39 120.1(4) . .
C41 C40 C39 119.8(4) . .
F3 C41 C40 119.2(3) . .
F3 C41 C42 121.0(4) . .
C40 C41 C42 119.7(4) . .
F4 C42 C43 120.5(3) . .
F4 C42 C41 118.3(4) . .
C43 C42 C41 121.2(4) . .
C42 C43 C38 119.3(3) . .
C42 C43 C44 117.2(3) . .
C38 C43 C44 123.4(3) . .
O4 C44 O3 127.2(3) . .
O4 C44 C43 115.7(3) . .
O3 C44 C43 117.1(3) . .
O6 C45 O5 126.1(4) . .
O6 C45 C46 118.9(3) . .
O5 C45 C46 114.9(3) . .
C47 C46 C51 118.7(4) . .
C47 C46 C45 121.9(3) . .
C51 C46 C45 119.3(3) . .
F5 C47 C46 120.9(4) . .
F5 C47 C48 118.0(4) . .
C46 C47 C48 121.1(4) . .
F6 C48 C49 119.4(4) . .
F6 C48 C47 120.8(4) . .
C49 C48 C47 119.8(4) . .
F7 C49 C48 119.7(4) . .
F7 C49 C50 120.8(4) . .
C48 C49 C50 119.5(4) . .
F8 C50 C49 118.3(3) . .
F8 C50 C51 120.5(4) . .
C49 C50 C51 121.2(4) . .
C50 C51 C46 119.7(4) . .
C50 C51 C52 119.5(3) . .
C46 C51 C52 120.8(3) . .
O8 C52 O7 126.1(4) . .
O8 C52 C51 118.3(3) . .
O7 C52 C51 115.6(3) . .
O10 C53 O9 122.6(3) . .
O10 C53 C54 119.3(3) . .
O9 C53 C54 118.1(3) . .
O10 C53 Tb2 55.30(19) . .
O9 C53 Tb2 67.93(19) . .
C54 C53 Tb2 168.3(2) . .
C55 C54 C59 119.5(3) . .
C55 C54 C53 120.3(3) . .
C59 C54 C53 120.1(3) . .
F9 C55 C56 118.7(4) . .
F9 C55 C54 120.8(3) . .
C56 C55 C54 120.5(4) . .
F10 C56 C55 120.2(4) . .
F10 C56 C57 119.6(4) . .
C55 C56 C57 120.2(4) . .
F11 C57 C56 120.2(4) . .
F11 C57 C58 120.1(4) . .
C56 C57 C58 119.7(4) . .
F12 C58 C59 120.5(3) . .
F12 C58 C57 118.4(3) . .
C59 C58 C57 121.1(4) . .
C58 C59 C54 118.9(3) . .
C58 C59 C60 118.7(3) . .
C54 C59 C60 122.4(3) . .
O11 C60 O12 125.6(3) . .
O11 C60 C59 117.2(3) . .
O12 C60 C59 117.2(3) . .
O14 C61 O13 127.1(4) . .
O14 C61 C62 118.1(3) . .
O13 C61 C62 114.8(3) . .
C63 C62 C67 119.2(4) . .
C63 C62 C61 121.8(3) . .
C67 C62 C61 119.0(3) . .
F13 C63 C62 121.1(4) . .
F13 C63 C64 117.4(3) . .
C62 C63 C64 121.5(4) . .
F14 C64 C65 119.4(4) . .
F14 C64 C63 121.2(4) . .
C65 C64 C63 119.4(4) . .
F15 C65 C64 120.8(4) . .
F15 C65 C66 119.3(4) . .
C64 C65 C66 119.9(4) . .
F16 C66 C65 118.1(3) . .
F16 C66 C67 121.3(3) . .
C65 C66 C67 120.6(4) . .
C62 C67 C66 119.3(3) . .
C62 C67 C68 120.0(3) . .
C66 C67 C68 120.7(3) . .
O15 C68 O16 127.7(4) . .
O15 C68 C67 117.4(3) . .
O16 C68 C67 114.8(3) . .
O17 C69 O18 121.4(4) . .
O17 C69 C70 123.5(5) . .
O18 C69 C70 114.9(5) . .
O17 C69 C70A 111.1(10) . .
O18 C69 C70A 127.5(10) . .
O17 C69 Tb1 61.0(2) . .
O18 C69 Tb1 61.2(2) . .
C70 C69 Tb1 164.6(5) . .
C70A C69 Tb1 168.0(11) . .
C13 N3 C24 117.2(4) . .
C13 N3 Tb2 122.4(3) . .
C24 N3 Tb2 119.6(3) . .
C22 N4 C23 119.2(4) . .
C22 N4 Tb2 123.5(3) . .
C23 N4 Tb2 116.7(3) . .
C25 N5 C36 118.5(3) . .
C25 N5 Tb1 123.0(3) . .
C36 N5 Tb1 118.2(2) . .
C34 N6 C35 118.2(3) . .
C34 N6 Tb1 121.9(3) . .
C35 N6 Tb1 119.4(3) . .
C1 N2 C12 118.1(3) . .
C1 N2 Tb3 123.1(3) . .
C12 N2 Tb3 118.8(2) . .
C10 N1 C11 117.4(3) . .
C10 N1 Tb3 123.3(2) . .
C11 N1 Tb3 119.0(2) . .
C37 O1 Tb1 131.2(3) . .
C37 O2 Tb2 145.8(2) . .
C44 O3 Tb2 121.5(2) . .
C44 O4 Tb3 133.6(2) . .
C45 O5 Tb3 146.7(2) . .
C52 O7 Tb3 136.4(2) . 2_666
C52 O8 Tb3 127.7(2) . .
C53 O9 Tb3 137.4(2) . .
C53 O9 Tb2 86.3(2) . .
Tb3 O9 Tb2 135.39(10) . .
C53 O10 Tb2 99.8(2) . .
C60 O11 Tb3 135.6(2) . .
C60 O12 Tb1 145.4(2) . .
C61 O13 Tb1 139.5(3) . .
C68 O16 Tb2 133.9(3) . 2
C69 O17 Tb1 92.0(2) . .
C69 O18 Tb1 91.5(2) . .
Tb1 O19 H19A 124.7 . .
Tb1 O19 H19B 103.0 . .
H19A O19 H19B 108.7 . .
Tb2 O20 H20A 109.3 . .
Tb2 O20 H20B 109.4 . .
H20A O20 H20B 109.5 . .
Tb2 O21 H21B 107.1 . .
Tb2 O21 H21A 135.7 . .
H21B O21 H21A 116.3 . .
C75 C70 C71 119.2(7) . .
C75 C70 C69 121.8(7) . .
C71 C70 C69 118.8(7) . .
C72 C71 C70 120.6(9) . .
C72 C71 H71 119.4 . .
C70 C71 H71 120.0 . .
F17 C72 C71 121.4(8) . .
F17 C72 C73 119.5(6) . .
C71 C72 C73 119.1(8) . .
F18 C73 C74 122.4(7) . .
F18 C73 C72 117.6(7) . .
C74 C73 C72 119.9(7) . .
F19 C74 C73 118.4(7) . .
F19 C74 C75 121.6(8) . .
C73 C74 C75 120.0(8) . .
F20 C75 C70 123.0(7) . .
F20 C75 C74 115.9(7) . .
C70 C75 C74 121.1(8) . .
C75A C70A C69 124.6(19) . .
C75A C70A C71A 117.5(17) . .
C69 C70A C71A 117.7(17) . .
F20A C75A C70A 119.9(18) . .
F20A C75A C74A 114.5(18) . .
C70A C75A C74A 125(2) . .
C73A C74A F19A 116.8(18) . .
C73A C74A C75A 118.8(19) . .
F19A C74A C75A 124(2) . .
C74A C73A F18A 121.8(19) . .
C74A C73A C72A 122.8(18) . .
F18A C73A C72A 115.3(19) . .
F17A C72A C71A 121(2) . .
F17A C72A C73A 120.4(16) . .
C71A C72A C73A 118(2) . .
C72A C71A C70A 117(2) . .
C72A C71A H71A 121.5 . .
C70A C71A H71A 121.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O13 2.305(3) .
Tb1 O1 2.325(3) .
Tb1 O12 2.329(3) .
Tb1 O19 2.415(3) .
Tb1 O17 2.430(3) .
Tb1 O18 2.434(3) .
Tb1 N6 2.512(3) .
Tb1 N5 2.528(3) .
Tb1 C69 2.776(4) .
Tb2 O16 2.331(3) 2
Tb2 O3 2.366(3) .
Tb2 O2 2.376(3) .
Tb2 O20 2.384(3) .
Tb2 O21 2.423(3) .
Tb2 O10 2.440(3) .
Tb2 N3 2.546(3) .
Tb2 N4 2.569(3) .
Tb2 O9 2.716(3) .
Tb2 C53 2.925(4) .
Tb3 O5 2.276(3) .
Tb3 O4 2.332(2) .
Tb3 O7 2.349(3) 2_666
Tb3 O11 2.368(3) .
Tb3 O9 2.398(3) .
Tb3 O8 2.407(3) .
Tb3 N2 2.565(3) .
Tb3 N1 2.573(3) .
C1 N2 1.321(5) .
C1 C2 1.417(6) .
C1 H1 0.9300 .
C2 C3 1.369(6) .
C2 H2 0.9300 .
C3 C4 1.417(6) .
C3 H3 0.9300 .
C4 C12 1.411(5) .
C4 C5 1.434(6) .
C5 C6 1.350(6) .
C5 H5 0.9300 .
C6 C7 1.432(6) .
C6 H6 0.9300 .
C7 C8 1.400(6) .
C7 C11 1.418(5) .
C8 C9 1.365(6) .
C8 H8 0.9300 .
C9 C10 1.393(6) .
C9 H9 0.9300 .
C10 N1 1.327(5) .
C10 H10 0.9300 .
C11 N1 1.359(5) .
C11 C12 1.437(5) .
C12 N2 1.368(5) .
C13 N3 1.324(6) .
C13 C14 1.406(6) .
C13 H13 0.9300 .
C14 C15 1.340(7) .
C14 H14 0.9300 .
C15 C16 1.402(7) .
C15 H15 0.9300 .
C16 C24 1.422(6) .
C16 C17 1.440(7) .
C17 C18 1.341(8) .
C17 H17 0.9300 .
C18 C19 1.444(7) .
C18 H18 0.9300 .
C19 C20 1.390(7) .
C19 C23 1.426(6) .
C20 C21 1.376(7) .
C20 H20 0.9300 .
C21 C22 1.424(6) .
C21 H21 0.9300 .
C22 N4 1.311(6) .
C22 H22 0.9300 .
C23 N4 1.372(6) .
C23 C24 1.428(7) .
C24 N3 1.342(5) .
C25 N5 1.324(5) .
C25 C26 1.413(5) .
C25 H25 0.9300 .
C26 C27 1.370(6) .
C26 H26 0.9300 .
C27 C28 1.410(6) .
C27 H27 0.9300 .
C28 C36 1.423(5) .
C28 C29 1.438(6) .
C29 C30 1.348(6) .
C29 H29 0.9300 .
C30 C31 1.441(6) .
C30 H30 0.9300 .
C31 C35 1.407(5) .
C31 C32 1.409(6) .
C32 C33 1.371(6) .
C32 H32 0.9300 .
C33 C34 1.403(6) .
C33 H33 0.9300 .
C34 N6 1.327(5) .
C34 H34 0.9300 .
C35 N6 1.352(5) .
C35 C36 1.434(5) .
C36 N5 1.363(5) .
C37 O1 1.249(4) .
C37 O2 1.252(4) .
C37 C38 1.521(5) .
C38 C39 1.395(5) .
C38 C43 1.401(5) .
C39 F1 1.341(4) .
C39 C40 1.380(6) .
C40 F2 1.344(4) .
C40 C41 1.372(6) .
C41 F3 1.350(4) .
C41 C42 1.383(5) .
C42 F4 1.352(4) .
C42 C43 1.381(5) .
C43 C44 1.523(5) .
C44 O4 1.246(4) .
C44 O3 1.260(4) .
C45 O6 1.233(5) .
C45 O5 1.270(5) .
C45 C46 1.517(5) .
C46 C47 1.385(6) .
C46 C51 1.389(5) .
C47 F5 1.347(5) .
C47 C48 1.389(6) .
C48 F6 1.338(5) .
C48 C49 1.375(6) .
C49 F7 1.340(5) .
C49 C50 1.376(6) .
C50 F8 1.357(5) .
C50 C51 1.389(5) .
C51 C52 1.524(5) .
C52 O8 1.251(4) .
C52 O7 1.263(4) .
C53 O10 1.249(4) .
C53 O9 1.272(4) .
C53 C54 1.507(5) .
C54 C55 1.397(5) .
C54 C59 1.402(5) .
C55 F9 1.327(4) .
C55 C56 1.370(6) .
C56 F10 1.343(5) .
C56 C57 1.381(6) .
C57 F11 1.354(5) .
C57 C58 1.385(6) .
C58 F12 1.352(4) .
C58 C59 1.381(5) .
C59 C60 1.522(5) .
C60 O11 1.252(5) .
C60 O12 1.252(4) .
C61 O14 1.245(5) .
C61 O13 1.264(5) .
C61 C62 1.523(5) .
C62 C63 1.380(5) .
C62 C67 1.391(5) .
C63 F13 1.349(4) .
C63 C64 1.383(6) .
C64 F14 1.334(5) .
C64 C65 1.373(6) .
C65 F15 1.348(4) .
C65 C66 1.388(6) .
C66 F16 1.340(4) .
C66 C67 1.392(5) .
C67 C68 1.521(5) .
C68 O15 1.238(5) .
C68 O16 1.264(5) .
C69 O17 1.262(5) .
C69 O18 1.273(5) .
C69 C70 1.489(8) .
C69 C70A 1.507(15) .
O7 Tb3 2.349(3) 2_666
O16 Tb2 2.331(3) 2
O19 H19A 0.8811 .
O19 H19B 0.8090 .
O20 H20A 0.9801 .
O20 H20B 0.9802 .
O21 H21B 0.7369 .
O21 H21A 0.6778 .
C70 C75 1.359(11) .
C70 C71 1.406(13) .
C71 C72 1.389(12) .
C71 H71 0.9299 .
C72 F17 1.346(9) .
C72 C73 1.400(11) .
C73 F18 1.356(8) .
C73 C74 1.380(12) .
C74 F19 1.323(9) .
C74 C75 1.395(10) .
C75 F20 1.331(10) .
C70A C75A 1.32(3) .
C70A C71A 1.57(4) .
C75A F20A 1.30(3) .
C75A C74A 1.35(2) .
C74A C73A 1.34(3) .
C74A F19A 1.35(2) .
C73A F18A 1.40(2) .
C73A C72A 1.48(3) .
C72A F17A 1.31(2) .
C72A C71A 1.34(3) .
C71A H71A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1 O4 0.93 2.42 2.998(5) 120.5 .
C9 H9 F10 0.93 2.45 3.177(5) 135.2 2_566
C10 H10 O7 0.93 2.29 2.917(5) 124.0 2_666
C22 H22 O10 0.93 2.37 3.042(5) 128.7 .
C25 H25 O1 0.93 2.66 3.134(5) 112.5 .
C34 H34 O17 0.93 2.50 3.128(5) 125.3 .
O19 H19A O14 0.88 2.07 2.902(4) 157.1 2
O19 H19B O13 0.81 2.50 2.888(4) 110.9 .
O19 H19B O14 0.81 1.94 2.734(4) 168.1 .
O20 H20A O8 0.98 1.86 2.829(4) 168.4 .
O20 H20B O6 0.98 1.82 2.747(4) 156.9 2_666
O21 H21B O15 0.74 2.01 2.714(4) 159.6 2
O21 H21A O18 0.68 2.25 2.759(4) 132.8 .
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_4
N2 C1 C2 C3 -2.2(6) .
C1 C2 C3 C4 1.4(6) .
C2 C3 C4 C12 0.7(6) .
C2 C3 C4 C5 -179.5(4) .
C12 C4 C5 C6 -0.8(6) .
C3 C4 C5 C6 179.4(4) .
C4 C5 C6 C7 2.2(7) .
C5 C6 C7 C8 178.1(4) .
C5 C6 C7 C11 -0.6(6) .
C11 C7 C8 C9 2.0(6) .
C6 C7 C8 C9 -176.7(4) .
C7 C8 C9 C10 -0.6(7) .
C8 C9 C10 N1 -0.7(7) .
C8 C7 C11 N1 -2.3(6) .
C6 C7 C11 N1 176.5(4) .
C8 C7 C11 C12 178.9(4) .
C6 C7 C11 C12 -2.3(6) .
C3 C4 C12 N2 -2.2(6) .
C5 C4 C12 N2 178.0(4) .
C3 C4 C12 C11 177.7(3) .
C5 C4 C12 C11 -2.1(6) .
N1 C11 C12 N2 4.7(5) .
C7 C11 C12 N2 -176.5(3) .
N1 C11 C12 C4 -175.2(3) .
C7 C11 C12 C4 3.6(5) .
N3 C13 C14 C15 1.7(7) .
C13 C14 C15 C16 -3.3(7) .
C14 C15 C16 C24 1.7(7) .
C14 C15 C16 C17 -177.4(5) .
C15 C16 C17 C18 174.4(5) .
C24 C16 C17 C18 -4.7(7) .
C16 C17 C18 C19 2.2(7) .
C17 C18 C19 C20 -176.6(4) .
C17 C18 C19 C23 2.1(7) .
C23 C19 C20 C21 1.3(6) .
C18 C19 C20 C21 -180.0(4) .
C19 C20 C21 C22 0.9(7) .
C20 C21 C22 N4 -1.6(7) .
C20 C19 C23 N4 -3.2(6) .
C18 C19 C23 N4 178.1(4) .
C20 C19 C23 C24 175.0(4) .
C18 C19 C23 C24 -3.7(6) .
C15 C16 C24 N3 1.8(6) .
C17 C16 C24 N3 -179.1(4) .
C15 C16 C24 C23 -176.2(4) .
C17 C16 C24 C23 2.9(6) .
N4 C23 C24 N3 1.3(6) .
C19 C23 C24 N3 -176.9(4) .
N4 C23 C24 C16 179.4(4) .
C19 C23 C24 C16 1.2(6) .
N5 C25 C26 C27 -0.3(6) .
C25 C26 C27 C28 -0.3(6) .
C26 C27 C28 C36 0.4(6) .
C26 C27 C28 C29 -179.5(4) .
C27 C28 C29 C30 -179.6(4) .
C36 C28 C29 C30 0.4(6) .
C28 C29 C30 C31 -0.5(6) .
C29 C30 C31 C35 0.1(6) .
C29 C30 C31 C32 179.0(4) .
C35 C31 C32 C33 -3.2(6) .
C30 C31 C32 C33 177.8(4) .
C31 C32 C33 C34 2.3(6) .
C32 C33 C34 N6 0.5(6) .
C32 C31 C35 N6 1.6(6) .
C30 C31 C35 N6 -179.5(4) .
C32 C31 C35 C36 -178.4(4) .
C30 C31 C35 C36 0.5(6) .
C27 C28 C36 N5 0.0(6) .
C29 C28 C36 N5 179.9(4) .
C27 C28 C36 C35 -179.8(3) .
C29 C28 C36 C35 0.2(5) .
N6 C35 C36 N5 -0.4(5) .
C31 C35 C36 N5 179.6(3) .
N6 C35 C36 C28 179.4(3) .
C31 C35 C36 C28 -0.6(5) .
O1 C37 C38 C39 -30.0(5) .
O2 C37 C38 C39 152.4(4) .
O1 C37 C38 C43 147.3(4) .
O2 C37 C38 C43 -30.2(5) .
C43 C38 C39 F1 178.8(3) .
C37 C38 C39 F1 -3.8(6) .
C43 C38 C39 C40 -1.9(6) .
C37 C38 C39 C40 175.5(4) .
F1 C39 C40 F2 -1.9(6) .
C38 C39 C40 F2 178.7(4) .
F1 C39 C40 C41 178.8(4) .
C38 C39 C40 C41 -0.5(6) .
F2 C40 C41 F3 3.7(6) .
C39 C40 C41 F3 -177.1(4) .
F2 C40 C41 C42 -178.1(4) .
C39 C40 C41 C42 1.1(6) .
F3 C41 C42 F4 -0.6(6) .
C40 C41 C42 F4 -178.8(4) .
F3 C41 C42 C43 178.9(4) .
C40 C41 C42 C43 0.8(6) .
F4 C42 C43 C38 176.4(3) .
C41 C42 C43 C38 -3.2(6) .
F4 C42 C43 C44 -0.6(5) .
C41 C42 C43 C44 179.8(4) .
C39 C38 C43 C42 3.7(5) .
C37 C38 C43 C42 -173.8(3) .
C39 C38 C43 C44 -179.6(3) .
C37 C38 C43 C44 3.0(5) .
C42 C43 C44 O4 82.7(4) .
C38 C43 C44 O4 -94.1(4) .
C42 C43 C44 O3 -95.1(4) .
C38 C43 C44 O3 88.0(4) .
O6 C45 C46 C47 -55.0(5) .
O5 C45 C46 C47 127.9(4) .
O6 C45 C46 C51 123.1(4) .
O5 C45 C46 C51 -54.0(5) .
C51 C46 C47 F5 178.7(4) .
C45 C46 C47 F5 -3.2(6) .
C51 C46 C47 C48 0.7(6) .
C45 C46 C47 C48 178.7(4) .
F5 C47 C48 F6 -0.5(7) .
C46 C47 C48 F6 177.6(4) .
F5 C47 C48 C49 179.5(4) .
C46 C47 C48 C49 -2.4(7) .
F6 C48 C49 F7 0.8(7) .
C47 C48 C49 F7 -179.2(4) .
F6 C48 C49 C50 -177.9(4) .
C47 C48 C49 C50 2.1(7) .
F7 C49 C50 F8 0.5(6) .
C48 C49 C50 F8 179.3(4) .
F7 C49 C50 C51 -178.7(4) .
C48 C49 C50 C51 0.0(7) .
F8 C50 C51 C46 179.0(3) .
C49 C50 C51 C46 -1.8(6) .
F8 C50 C51 C52 0.5(6) .
C49 C50 C51 C52 179.7(4) .
C47 C46 C51 C50 1.4(6) .
C45 C46 C51 C50 -176.7(3) .
C47 C46 C51 C52 179.9(4) .
C45 C46 C51 C52 1.8(5) .
C50 C51 C52 O8 -96.7(4) .
C46 C51 C52 O8 84.8(4) .
C50 C51 C52 O7 81.6(4) .
C46 C51 C52 O7 -96.9(4) .
O10 C53 C54 C55 57.8(5) .
O9 C53 C54 C55 -124.4(4) .
Tb2 C53 C54 C55 117.0(12) .
O10 C53 C54 C59 -119.8(4) .
O9 C53 C54 C59 58.0(5) .
Tb2 C53 C54 C59 -60.5(14) .
C59 C54 C55 F9 179.1(4) .
C53 C54 C55 F9 1.6(6) .
C59 C54 C55 C56 -2.7(6) .
C53 C54 C55 C56 179.8(4) .
F9 C55 C56 F10 0.9(7) .
C54 C55 C56 F10 -177.3(4) .
F9 C55 C56 C57 -179.1(4) .
C54 C55 C56 C57 2.6(8) .
F10 C56 C57 F11 0.1(8) .
C55 C56 C57 F11 -179.8(5) .
F10 C56 C57 C58 179.5(5) .
C55 C56 C57 C58 -0.5(8) .
F11 C57 C58 F12 -0.6(7) .
C56 C57 C58 F12 -180.0(4) .
F11 C57 C58 C59 177.8(4) .
C56 C57 C58 C59 -1.6(7) .
F12 C58 C59 C54 179.8(3) .
C57 C58 C59 C54 1.5(6) .
F12 C58 C59 C60 -1.1(6) .
C57 C58 C59 C60 -179.5(4) .
C55 C54 C59 C58 0.6(6) .
C53 C54 C59 C58 178.2(4) .
C55 C54 C59 C60 -178.4(4) .
C53 C54 C59 C60 -0.8(6) .
C58 C59 C60 O11 108.0(4) .
C54 C59 C60 O11 -73.0(5) .
C58 C59 C60 O12 -69.9(5) .
C54 C59 C60 O12 109.1(4) .
O14 C61 C62 C63 123.0(4) .
O13 C61 C62 C63 -57.3(5) .
O14 C61 C62 C67 -56.8(5) .
O13 C61 C62 C67 122.9(4) .
C67 C62 C63 F13 178.7(4) .
C61 C62 C63 F13 -1.1(6) .
C67 C62 C63 C64 -0.2(6) .
C61 C62 C63 C64 180.0(4) .
F13 C63 C64 F14 1.3(6) .
C62 C63 C64 F14 -179.8(4) .
F13 C63 C64 C65 -179.2(4) .
C62 C63 C64 C65 -0.2(6) .
F14 C64 C65 F15 1.0(6) .
C63 C64 C65 F15 -178.6(4) .
F14 C64 C65 C66 179.7(4) .
C63 C64 C65 C66 0.1(6) .
F15 C65 C66 F16 0.1(6) .
C64 C65 C66 F16 -178.6(4) .
F15 C65 C66 C67 179.1(4) .
C64 C65 C66 C67 0.4(6) .
C63 C62 C67 C66 0.7(6) .
C61 C62 C67 C66 -179.5(3) .
C63 C62 C67 C68 178.8(4) .
C61 C62 C67 C68 -1.4(5) .
F16 C66 C67 C62 178.2(4) .
C65 C66 C67 C62 -0.9(6) .
F16 C66 C67 C68 0.1(6) .
C65 C66 C67 C68 -178.9(4) .
C62 C67 C68 O15 -55.1(5) .
C66 C67 C68 O15 122.9(4) .
C62 C67 C68 O16 121.9(4) .
C66 C67 C68 O16 -60.0(5) .
C14 C13 N3 C24 1.7(6) .
C14 C13 N3 Tb2 -168.1(3) .
C16 C24 N3 C13 -3.4(6) .
C23 C24 N3 C13 174.7(4) .
C16 C24 N3 Tb2 166.7(3) .
C23 C24 N3 Tb2 -15.2(5) .
C21 C22 N4 C23 -0.2(6) .
C21 C22 N4 Tb2 170.9(3) .
C19 C23 N4 C22 2.7(6) .
C24 C23 N4 C22 -175.5(4) .
C19 C23 N4 Tb2 -169.1(3) .
C24 C23 N4 Tb2 12.7(5) .
C26 C25 N5 C36 0.7(6) .
C26 C25 N5 Tb1 -171.9(3) .
C28 C36 N5 C25 -0.5(5) .
C35 C36 N5 C25 179.2(3) .
C28 C36 N5 Tb1 172.4(3) .
C35 C36 N5 Tb1 -7.8(4) .
C33 C34 N6 C35 -2.2(6) .
C33 C34 N6 Tb1 170.2(3) .
C31 C35 N6 C34 1.1(5) .
C36 C35 N6 C34 -178.9(3) .
C31 C35 N6 Tb1 -171.5(3) .
C36 C35 N6 Tb1 8.6(4) .
C2 C1 N2 C12 0.8(6) .
C2 C1 N2 Tb3 -177.3(3) .
C4 C12 N2 C1 1.5(5) .
C11 C12 N2 C1 -178.4(3) .
C4 C12 N2 Tb3 179.6(3) .
C11 C12 N2 Tb3 -0.3(4) .
C9 C10 N1 C11 0.5(6) .
C9 C10 N1 Tb3 -172.6(3) .
C7 C11 N1 C10 1.1(5) .
C12 C11 N1 C10 179.9(3) .
C7 C11 N1 Tb3 174.5(3) .
C12 C11 N1 Tb3 -6.7(4) .
O2 C37 O1 Tb1 2.1(6) .
C38 C37 O1 Tb1 -175.2(2) .
O1 C37 O2 Tb2 142.6(3) .
C38 C37 O2 Tb2 -40.2(6) .
O4 C44 O3 Tb2 98.4(4) .
C43 C44 O3 Tb2 -84.1(3) .
O3 C44 O4 Tb3 -34.3(6) .
C43 C44 O4 Tb3 148.1(3) .
O6 C45 O5 Tb3 175.7(3) .
C46 C45 O5 Tb3 -7.5(6) .
O8 C52 O7 Tb3 -21.6(6) 2_666
C51 C52 O7 Tb3 160.3(2) 2_666
O7 C52 O8 Tb3 127.4(3) .
C51 C52 O8 Tb3 -54.4(4) .
O10 C53 O9 Tb3 178.9(2) .
C54 C53 O9 Tb3 1.2(5) .
Tb2 C53 O9 Tb3 170.1(3) .
O10 C53 O9 Tb2 8.8(3) .
C54 C53 O9 Tb2 -168.9(3) .
O9 C53 O10 Tb2 -10.0(4) .
C54 C53 O10 Tb2 167.7(3) .
O12 C60 O11 Tb3 -153.7(3) .
C59 C60 O11 Tb3 28.6(5) .
O11 C60 O12 Tb1 116.3(4) .
C59 C60 O12 Tb1 -66.1(5) .
O14 C61 O13 Tb1 -6.8(7) .
C62 C61 O13 Tb1 173.5(3) .
O15 C68 O16 Tb2 5.9(6) 2
C67 C68 O16 Tb2 -170.8(2) 2
O18 C69 O17 Tb1 10.8(4) .
C70 C69 O17 Tb1 -162.8(6) .
C70A C69 O17 Tb1 -170.0(11) .
O17 C69 O18 Tb1 -10.8(4) .
C70 C69 O18 Tb1 163.3(5) .
C70A C69 O18 Tb1 170.2(13) .
O17 C69 C70 C75 -14.7(12) .
O18 C69 C70 C75 171.4(7) .
Tb1 C69 C70 C75 -117.0(15) .
O17 C69 C70 C71 160.1(7) .
O18 C69 C70 C71 -13.9(11) .
Tb1 C69 C70 C71 58(2) .
C75 C70 C71 C72 -2.2(15) .
C69 C70 C71 C72 -177.1(8) .
C70 C71 C72 F17 -179.5(8) .
C70 C71 C72 C73 -0.9(13) .
F17 C72 C73 F18 -0.8(10) .
C71 C72 C73 F18 -179.5(7) .
F17 C72 C73 C74 -177.6(6) .
C71 C72 C73 C74 3.7(11) .
F18 C73 C74 F19 2.3(11) .
C72 C73 C74 F19 178.9(7) .
F18 C73 C74 C75 179.8(7) .
C72 C73 C74 C75 -3.5(11) .
C71 C70 C75 F20 -176.9(8) .
C69 C70 C75 F20 -2.1(13) .
C71 C70 C75 C74 2.4(14) .
C69 C70 C75 C74 177.1(7) .
F19 C74 C75 F20 -2.7(11) .
C73 C74 C75 F20 179.7(7) .
F19 C74 C75 C70 177.9(8) .
C73 C74 C75 C70 0.4(12) .
O17 C69 C70A C75A 171(2) .
O18 C69 C70A C75A -10(3) .
Tb1 C69 C70A C75A 124(4) .
O17 C69 C70A C71A -15(2) .
O18 C69 C70A C71A 164.1(15) .
Tb1 C69 C70A C71A -62(6) .
C69 C70A C75A F20A -6(3) .
C71A C70A C75A F20A -180(2) .
C69 C70A C75A C74A 178.2(19) .
C71A C70A C75A C74A 4(4) .
F20A C75A C74A C73A -176.4(17) .
C70A C75A C74A C73A 0(3) .
F20A C75A C74A F19A 0(3) .
C70A C75A C74A F19A 176(2) .
F19A C74A C73A F18A 3(3) .
C75A C74A C73A F18A 180.0(16) .
F19A C74A C73A C72A 179.7(16) .
C75A C74A C73A C72A -4(3) .
C74A C73A C72A F17A 179.2(17) .
F18A C73A C72A F17A -4(2) .
C74A C73A C72A C71A 3(3) .
F18A C73A C72A C71A 179.7(18) .
F17A C72A C71A C70A -175.0(19) .
C73A C72A C71A C70A 1(3) .
C75A C70A C71A C72A -4(4) .
C69 C70A C71A C72A -178.8(19) .
