#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003787.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_7003787
loop_
_publ_author_name
'Wang, Guo-Xi'
'Han, Guang-Fan'
'Ye, Qiong'
'Xiong, Ren-Gen'
'Akutagawa, Tomoyuki'
'Nakamura, Takayoshi'
'Chan, Philip Wai Hong'
'Huang, Songping D.'
_publ_section_title
;
 Dielectric anisotropy of a homochiral rare-earth metal complex
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2527
_journal_page_last               2530
_journal_paper_doi               10.1039/b719580j
_journal_year                    2008
_chemical_formula_sum            'C59 H49 N2 O6 Tb'
_chemical_formula_weight         1040.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.338(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.196(4)
_cell_length_b                   13.000(2)
_cell_length_c                   17.731(3)
_cell_measurement_temperature    298(2)
_cell_volume                     4980.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -28
_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            27271
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.7376
_exptl_absorpt_correction_T_min  0.6500
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.934
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.059(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         19091
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0647P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                13483
_reflns_number_total             19091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719580j.txt
_cod_data_source_block           homochiral
_cod_original_cell_volume        4980.1(16)
_cod_database_code               7003787
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1177(5) 0.6171(8) 0.2207(7) 0.052(3) Uani 1 1 d . . .
C2 C 0.0585(4) 0.6047(6) 0.2234(5) 0.055(2) Uani 1 1 d . . .
H2 H 0.0530 0.5645 0.2637 0.067 Uiso 1 1 calc R . .
C3 C 0.0084(5) 0.6523(8) 0.1661(6) 0.048(2) Uani 1 1 d . . .
H3 H -0.0306 0.6438 0.1690 0.058 Uiso 1 1 calc R . .
C4 C 0.0141(4) 0.7118(7) 0.1050(5) 0.044(2) Uani 1 1 d . . .
H4 H -0.0206 0.7419 0.0667 0.052 Uiso 1 1 calc R . .
C5 C 0.0737(4) 0.7266(6) 0.1012(6) 0.046(2) Uani 1 1 d . . .
H5 H 0.0787 0.7678 0.0611 0.056 Uiso 1 1 calc R . .
C6 C 0.1240(5) 0.6787(7) 0.1583(6) 0.052(3) Uani 1 1 d . . .
H6 H 0.1631 0.6872 0.1556 0.063 Uiso 1 1 calc R . .
C7 C 0.2083(4) 0.7393(8) 0.3606(6) 0.042(2) Uani 1 1 d . . .
C8 C 0.2353(5) 0.8280(7) 0.3359(6) 0.044(2) Uani 1 1 d . . .
H8 H 0.2599 0.8190 0.3050 0.053 Uiso 1 1 calc R . .
C9 C 0.2243(5) 0.9273(9) 0.3590(6) 0.052(3) Uani 1 1 d . . .
H9 H 0.2396 0.9840 0.3403 0.063 Uiso 1 1 calc R . .
C10 C 0.1917(5) 0.9417(8) 0.4078(6) 0.053(3) Uani 1 1 d . . .
H10 H 0.1869 1.0078 0.4248 0.063 Uiso 1 1 calc R . .
C11 C 0.1649(5) 0.8573(7) 0.4333(6) 0.057(3) Uani 1 1 d . . .
H11 H 0.1416 0.8671 0.4656 0.069 Uiso 1 1 calc R . .
C12 C 0.1747(4) 0.7568(7) 0.4079(6) 0.041(2) Uani 1 1 d . . .
H12 H 0.1573 0.7009 0.4245 0.049 Uiso 1 1 calc R . .
C13 C 0.3012(3) 0.2103(5) 0.1711(4) 0.0386(15) Uani 1 1 d . . .
C14 C 0.2755(3) 0.1150(5) 0.1830(4) 0.0385(15) Uani 1 1 d . . .
H14 H 0.2583 0.1099 0.2227 0.046 Uiso 1 1 calc R . .
C15 C 0.2756(3) 0.0313(5) 0.1369(4) 0.0381(15) Uani 1 1 d . . .
H15 H 0.2558 -0.0286 0.1430 0.046 Uiso 1 1 calc R . .
C16 C 0.3048(4) 0.0334(6) 0.0808(5) 0.0449(17) Uani 1 1 d . . .
H16 H 0.3078 -0.0255 0.0526 0.054 Uiso 1 1 calc R . .
C17 C 0.3298(4) 0.1285(5) 0.0681(5) 0.0444(17) Uani 1 1 d . . .
H17 H 0.3473 0.1338 0.0287 0.053 Uiso 1 1 calc R . .
C18 C 0.3281(3) 0.2135(6) 0.1144(4) 0.0415(16) Uani 1 1 d . . .
H18 H 0.3459 0.2747 0.1066 0.050 Uiso 1 1 calc R . .
C19 C 0.3448(3) 0.5818(5) 0.2356(4) 0.0380(15) Uani 1 1 d . . .
C20 C 0.3053(4) 0.6353(6) 0.1647(4) 0.0460(18) Uani 1 1 d . . .
H20 H 0.2720 0.6005 0.1276 0.055 Uiso 1 1 calc R . .
C21 C 0.3153(4) 0.7354(7) 0.1502(5) 0.0485(19) Uani 1 1 d . . .
H21 H 0.2888 0.7672 0.1035 0.058 Uiso 1 1 calc R . .
C22 C 0.3646(4) 0.7912(6) 0.2043(5) 0.0469(18) Uani 1 1 d . . .
H22 H 0.3717 0.8596 0.1949 0.056 Uiso 1 1 calc R . .
C23 C 0.4021(4) 0.7395(6) 0.2723(5) 0.0446(17) Uani 1 1 d . . .
H23 H 0.4364 0.7734 0.3082 0.054 Uiso 1 1 calc R . .
C24 C 0.3910(3) 0.6403(5) 0.2890(5) 0.0377(15) Uani 1 1 d . . .
H24 H 0.4156 0.6116 0.3383 0.045 Uiso 1 1 calc R . .
C25 C 0.4114(4) 0.1207(5) 0.5197(4) 0.0409(16) Uani 1 1 d . . .
C26 C 0.3836(4) 0.0540(5) 0.4543(4) 0.0398(16) Uani 1 1 d . . .
H26 H 0.3494 0.0755 0.4103 0.048 Uiso 1 1 calc R . .
C27 C 0.4071(3) -0.0430(6) 0.4556(5) 0.0456(17) Uani 1 1 d . . .
H27 H 0.3884 -0.0873 0.4123 0.055 Uiso 1 1 calc R . .
C28 C 0.4580(4) -0.0759(6) 0.5201(5) 0.0464(17) Uani 1 1 d . . .
H28 H 0.4739 -0.1414 0.5193 0.056 Uiso 1 1 calc R . .
C29 C 0.4856(4) -0.0126(5) 0.5856(4) 0.0427(16) Uani 1 1 d . . .
H29 H 0.5194 -0.0354 0.6296 0.051 Uiso 1 1 calc R . .
C30 C 0.4617(4) 0.0876(5) 0.5849(4) 0.0402(16) Uani 1 1 d . . .
H30 H 0.4800 0.1314 0.6286 0.048 Uiso 1 1 calc R . .
C31 C 0.4511(4) 0.4754(6) 0.6106(4) 0.0440(17) Uani 1 1 d . . .
C32 C 0.4893(3) 0.4571(6) 0.6898(5) 0.0413(16) Uani 1 1 d . . .
H32 H 0.4871 0.3946 0.7143 0.050 Uiso 1 1 calc R . .
C33 C 0.5304(4) 0.5315(5) 0.7324(5) 0.0480(18) Uani 1 1 d . . .
H33 H 0.5546 0.5196 0.7865 0.058 Uiso 1 1 calc R . .
C34 C 0.5366(4) 0.6231(5) 0.6971(5) 0.0440(17) Uani 1 1 d . . .
H34 H 0.5659 0.6714 0.7261 0.053 Uiso 1 1 calc R . .
C35 C 0.4981(3) 0.6423(5) 0.6166(4) 0.0414(16) Uani 1 1 d . . .
H35 H 0.5006 0.7045 0.5920 0.050 Uiso 1 1 calc R . .
C36 C 0.4559(4) 0.5671(6) 0.5740(4) 0.0444(17) Uani 1 1 d . . .
H36 H 0.4307 0.5787 0.5203 0.053 Uiso 1 1 calc R . .
C37 C 0.1064(3) 0.1573(5) 0.3056(4) 0.0389(15) Uani 1 1 d . . .
C38 C 0.1211(4) 0.1142(6) 0.2435(5) 0.0469(18) Uani 1 1 d . . .
H38 H 0.1541 0.1411 0.2319 0.056 Uiso 1 1 calc R . .
C39 C 0.0887(4) 0.0337(5) 0.1988(5) 0.0438(17) Uani 1 1 d . . .
H39 H 0.0999 0.0065 0.1576 0.053 Uiso 1 1 calc R . .
C40 C 0.0386(4) -0.0084(6) 0.2147(4) 0.0463(18) Uani 1 1 d . . .
H40 H 0.0161 -0.0631 0.1842 0.056 Uiso 1 1 calc R . .
C41 C 0.0235(4) 0.0333(6) 0.2766(5) 0.0446(17) Uani 1 1 d . . .
H41 H -0.0097 0.0063 0.2877 0.054 Uiso 1 1 calc R . .
C42 C 0.0563(4) 0.1135(6) 0.3219(5) 0.0470(18) Uani 1 1 d . . .
H42 H 0.0456 0.1401 0.3637 0.056 Uiso 1 1 d R . .
C43 C 0.1281(4) 0.4438(6) 0.5075(5) 0.0445(17) Uani 1 1 d . . .
C44 C 0.0706(3) 0.4187(5) 0.5083(5) 0.0407(16) Uani 1 1 d . . .
H44 H 0.0490 0.3630 0.4782 0.049 Uiso 1 1 calc R . .
C45 C 0.0446(3) 0.4769(5) 0.5544(4) 0.0353(14) Uani 1 1 d . . .
H45 H 0.0059 0.4606 0.5556 0.042 Uiso 1 1 calc R . .
C46 C 0.0778(3) 0.5584(5) 0.5976(4) 0.0359(15) Uani 1 1 d . . .
H46 H 0.0603 0.5985 0.6271 0.043 Uiso 1 1 calc R . .
C47 C 0.1361(3) 0.5839(6) 0.5995(4) 0.0381(15) Uani 1 1 d . . .
H47 H 0.1581 0.6383 0.6309 0.046 Uiso 1 1 calc R . .
C48 C 0.1604(4) 0.5267(6) 0.5537(4) 0.0437(16) Uani 1 1 d . . .
H48 H 0.1992 0.5434 0.5533 0.052 Uiso 1 1 calc R . .
C49 C 0.1694(4) 0.5699(6) 0.2906(5) 0.053(2) Uani 1 1 d . . .
H49 H 0.1486 0.5579 0.3289 0.063 Uiso 1 1 calc R . .
C50 C 0.2248(4) 0.6364(5) 0.3424(5) 0.049(2) Uani 1 1 d . . .
H50 H 0.2498 0.6469 0.3089 0.059 Uiso 1 1 calc R . .
C51 C 0.3021(3) 0.2974(5) 0.2248(4) 0.0383(15) Uani 1 1 d . . .
C52 C 0.3177(4) 0.3981(6) 0.2012(4) 0.0467(18) Uani 1 1 d . . .
H52 H 0.3200 0.4081 0.1504 0.056 Uiso 1 1 calc R . .
C53 C 0.3291(4) 0.4779(5) 0.2558(4) 0.0375(15) Uani 1 1 d . . .
C54 C 0.3885(4) 0.2268(6) 0.5052(4) 0.0467(18) Uani 1 1 d . . .
C55 C 0.4230(4) 0.3054(5) 0.5551(5) 0.0419(16) Uani 1 1 d . . .
H55 H 0.4618 0.2884 0.5924 0.050 Uiso 1 1 calc R . .
C56 C 0.4049(3) 0.4018(5) 0.5534(4) 0.0384(15) Uani 1 1 d . . .
C57 C 0.1441(3) 0.2449(5) 0.3510(4) 0.0380(15) Uani 1 1 d . . .
C58 C 0.1264(4) 0.3043(6) 0.4096(5) 0.0447(17) Uani 1 1 d . . .
H58 H 0.0880 0.2855 0.4107 0.054 Uiso 1 1 d R . .
C59 C 0.1531(4) 0.3784(6) 0.4588(5) 0.0463(17) Uani 1 1 d . . .
C60 C 0.2021(5) 0.1634(9) 0.8677(7) 0.052(3) Uani 1 1 d . . .
C61 C 0.1625(5) 0.1232(7) 0.9062(6) 0.051(3) Uani 1 1 d . . .
H61 H 0.1379 0.1664 0.9236 0.062 Uiso 1 1 calc R . .
C62 C 0.1620(5) 0.0207(9) 0.9163(6) 0.050(2) Uani 1 1 d . . .
H62 H 0.1374 -0.0063 0.9428 0.060 Uiso 1 1 calc R . .
C63 C 0.1957(5) -0.0449(10) 0.8897(6) 0.055(3) Uani 1 1 d . . .
H63 H 0.1931 -0.1153 0.8972 0.066 Uiso 1 1 calc R . .
C64 C 0.2349(4) -0.0075(6) 0.8504(6) 0.037(2) Uani 1 1 d . . .
H64 H 0.2579 -0.0525 0.8318 0.044 Uiso 1 1 calc R . .
C65 C 0.2382(5) 0.1013(7) 0.8403(6) 0.047(2) Uani 1 1 d . . .
H65 H 0.2640 0.1291 0.8159 0.056 Uiso 1 1 calc R . .
C66 C 0.1250(5) 0.2701(10) 0.7229(8) 0.059(3) Uani 1 1 d . . .
C67 C 0.1437(5) 0.2245(9) 0.6683(6) 0.057(3) Uani 1 1 d . . .
H67 H 0.1838 0.2099 0.6634 0.068 Uiso 1 1 d R . .
C68 C 0.1004(5) 0.1753(8) 0.6014(6) 0.057(3) Uani 1 1 d . . .
H68 H 0.1134 0.1415 0.5641 0.068 Uiso 1 1 calc R . .
C69 C 0.0386(5) 0.1769(7) 0.5909(6) 0.054(3) Uani 1 1 d . . .
H69 H 0.0102 0.1421 0.5473 0.065 Uiso 1 1 calc R . .
C70 C 0.0182(5) 0.2294(8) 0.6440(6) 0.053(3) Uani 1 1 d . . .
H70 H -0.0238 0.2331 0.6348 0.064 Uiso 1 1 calc R . .
C71 C 0.0616(4) 0.2773(6) 0.7121(5) 0.054(2) Uani 1 1 d . . .
H71 H 0.0490 0.3126 0.7491 0.064 Uiso 1 1 calc R . .
C72 C 0.3355(4) 0.3027(5) 0.7334(4) 0.0414(16) Uani 1 1 d . . .
C73 C 0.3769(3) 0.2382(5) 0.7934(4) 0.0357(15) Uani 1 1 d . . .
H73 H 0.3971 0.2626 0.8458 0.043 Uiso 1 1 calc R . .
C74 C 0.3871(3) 0.1354(5) 0.7726(4) 0.0367(15) Uani 1 1 d . . .
H74 H 0.4118 0.0890 0.8105 0.044 Uiso 1 1 calc R . .
C75 C 0.3573(3) 0.1099(6) 0.6912(5) 0.0428(16) Uani 1 1 d . . .
H75 H 0.3638 0.0439 0.6757 0.051 Uiso 1 1 calc R . .
C76 C 0.3191(3) 0.1734(5) 0.6315(4) 0.0368(15) Uani 1 1 d . . .
H76 H 0.3006 0.1506 0.5784 0.044 Uiso 1 1 calc R . .
C77 C 0.3093(4) 0.2715(5) 0.6530(4) 0.0391(15) Uani 1 1 d . . .
H77 H 0.2851 0.3171 0.6138 0.047 Uiso 1 1 calc R . .
C78 C 0.3049(3) 0.6721(5) 0.6730(4) 0.0378(15) Uani 1 1 d . . .
C79 C 0.3343(4) 0.6656(5) 0.6171(5) 0.0428(16) Uani 1 1 d . . .
H79 H 0.3520 0.6040 0.6100 0.051 Uiso 1 1 calc R . .
C80 C 0.3367(3) 0.7513(5) 0.5725(4) 0.0401(15) Uani 1 1 d . . .
H80 H 0.3570 0.7485 0.5359 0.048 Uiso 1 1 calc R . .
C81 C 0.3087(3) 0.8416(5) 0.5827(5) 0.0416(16) Uani 1 1 d . . .
H81 H 0.3082 0.8981 0.5503 0.050 Uiso 1 1 calc R . .
C82 C 0.2813(3) 0.8495(5) 0.6402(4) 0.0405(16) Uani 1 1 d . . .
H82 H 0.2651 0.9120 0.6488 0.049 Uiso 1 1 calc R . .
C83 C 0.2782(4) 0.7637(5) 0.6846(5) 0.0456(17) Uani 1 1 d . . .
H83 H 0.2586 0.7671 0.7219 0.055 Uiso 1 1 calc R . .
C84 C 0.4531(3) 0.4177(6) 1.1067(4) 0.0419(17) Uani 1 1 d . . .
C85 C 0.4612(3) 0.3214(6) 1.0767(5) 0.0427(16) Uani 1 1 d . . .
H85 H 0.4368 0.3013 1.0245 0.051 Uiso 1 1 calc R . .
C86 C 0.5071(3) 0.2561(6) 1.1272(4) 0.0451(17) Uani 1 1 d . . .
H86 H 0.5170 0.1950 1.1074 0.054 Uiso 1 1 calc R . .
C87 C 0.5375(3) 0.2847(6) 1.2080(5) 0.0438(17) Uani 1 1 d . . .
H87 H 0.5649 0.2385 1.2431 0.053 Uiso 1 1 calc R . .
C88 C 0.5288(4) 0.3766(6) 1.2368(5) 0.0515(19) Uani 1 1 d . . .
H88 H 0.5518 0.3952 1.2899 0.062 Uiso 1 1 calc R . .
C89 C 0.4844(3) 0.4444(6) 1.1860(4) 0.0458(17) Uani 1 1 d . . .
H89 H 0.4763 0.5067 1.2059 0.055 Uiso 1 1 calc R . .
C90 C 0.4084(4) 0.7823(6) 1.0100(4) 0.0460(17) Uani 1 1 d . . .
C91 C 0.4605(4) 0.8227(6) 1.0716(5) 0.0477(18) Uani 1 1 d . . .
H91 H 0.4821 0.7810 1.1154 0.057 Uiso 1 1 calc R . .
C92 C 0.4806(3) 0.9211(6) 1.0695(5) 0.0459(17) Uani 1 1 d . . .
H92 H 0.5154 0.9457 1.1110 0.055 Uiso 1 1 calc R . .
C93 C 0.4486(3) 0.9831(6) 1.0053(5) 0.0417(16) Uani 1 1 d . . .
H93 H 0.4614 1.0506 1.0039 0.050 Uiso 1 1 calc R . .
C94 C 0.3972(3) 0.9460(6) 0.9421(5) 0.0449(17) Uani 1 1 d . . .
H94 H 0.3761 0.9881 0.8983 0.054 Uiso 1 1 calc R . .
C95 C 0.3778(3) 0.8466(6) 0.9449(4) 0.0425(16) Uani 1 1 d . . .
H95 H 0.3436 0.8219 0.9025 0.051 Uiso 1 1 calc R . .
C96 C 0.1285(3) 0.4605(6) 1.0064(5) 0.0429(16) Uani 1 1 d . . .
C97 C 0.1616(4) 0.3739(6) 1.0428(5) 0.0484(18) Uani 1 1 d . . .
H97 H 0.1995 0.3602 1.0381 0.058 Uiso 1 1 calc R . .
C98 C 0.1387(4) 0.3071(7) 1.0865(5) 0.0513(19) Uani 1 1 d . . .
H98 H 0.1609 0.2481 1.1094 0.062 Uiso 1 1 calc R . .
C99 C 0.0831(4) 0.3279(6) 1.0961(5) 0.0466(17) Uani 1 1 d . . .
H99 H 0.0681 0.2841 1.1262 0.056 Uiso 1 1 calc R . .
C100 C 0.0500(4) 0.4163(6) 1.0596(5) 0.0497(19) Uani 1 1 d . . .
H100 H 0.0127 0.4316 1.0657 0.060 Uiso 1 1 calc R . .
C101 C 0.0725(4) 0.4806(7) 1.0146(5) 0.0515(19) Uani 1 1 d . . .
H101 H 0.0495 0.5396 0.9906 0.062 Uiso 1 1 d R . .
C102 C 0.1062(3) 0.7316(6) 0.8103(4) 0.0428(16) Uani 1 1 d . . .
C103 C 0.0543(4) 0.7816(6) 0.8224(5) 0.0484(18) Uani 1 1 d . . .
H103 H 0.0430 0.7564 0.8642 0.058 Uiso 1 1 d R . .
C104 C 0.0223(4) 0.8569(6) 0.7762(5) 0.0492(18) Uani 1 1 d . . .
H104 H -0.0122 0.8834 0.7846 0.059 Uiso 1 1 calc R . .
C105 C 0.0400(4) 0.8970(6) 0.7144(5) 0.0464(17) Uani 1 1 d . . .
H105 H 0.0184 0.9518 0.6831 0.056 Uiso 1 1 calc R . .
C106 C 0.0896(4) 0.8549(6) 0.7003(5) 0.0459(17) Uani 1 1 d . . .
H106 H 0.1006 0.8793 0.6582 0.055 Uiso 1 1 calc R . .
C107 C 0.1237(3) 0.7741(6) 0.7505(4) 0.0434(16) Uani 1 1 d . . .
H107 H 0.1588 0.7491 0.7430 0.052 Uiso 1 1 calc R . .
C108 C 0.2022(3) 0.2768(5) 0.8600(4) 0.0424(17) Uani 1 1 d . . .
H108 H 0.1719 0.3003 0.8830 0.051 Uiso 1 1 calc R . .
C109 C 0.1807(4) 0.3231(6) 0.7777(5) 0.051(2) Uani 1 1 d . . .
H109 H 0.2154 0.3100 0.7649 0.062 Uiso 1 1 d R . .
C110 C 0.3323(3) 0.4045(5) 0.7655(4) 0.0332(14) Uani 1 1 d . . .
C111 C 0.3179(3) 0.4863(5) 0.7073(4) 0.0354(14) Uani 1 1 d . . .
H111 H 0.3188 0.4730 0.6562 0.043 Uiso 1 1 calc R . .
C112 C 0.3028(3) 0.5839(5) 0.7242(4) 0.0345(14) Uani 1 1 d . . .
C113 C 0.4103(4) 0.4914(6) 1.0549(5) 0.0434(17) Uani 1 1 d . . .
C114 C 0.4292(3) 0.6004(6) 1.0611(4) 0.0427(16) Uani 1 1 d . . .
H114 H 0.4687 0.6199 1.0952 0.051 Uiso 1 1 calc R . .
C115 C 0.3855(3) 0.6770(6) 1.0130(4) 0.0406(16) Uani 1 1 d . . .
C116 C 0.1595(4) 0.5161(6) 0.9624(5) 0.0451(17) Uani 1 1 d . . .
C117 C 0.1181(3) 0.5915(5) 0.9107(5) 0.0419(16) Uani 1 1 d . . .
H117 H 0.0788 0.6048 0.9006 0.050 Uiso 1 1 d R . .
C118 C 0.1430(4) 0.6519(6) 0.8611(5) 0.0460(17) Uani 1 1 d . . .
N1 N 0.1861(5) 0.4620(7) 0.2765(6) 0.057(3) Uani 1 1 d . . .
H1A H 0.1956 0.4616 0.2316 0.068 Uiso 1 1 calc R . .
H1B H 0.1525 0.4220 0.2667 0.068 Uiso 1 1 calc R . .
N2 N 0.2648(4) 0.5779(6) 0.4140(6) 0.048(2) Uani 1 1 d . . .
H2A H 0.2496 0.5854 0.4537 0.058 Uiso 1 1 calc R . .
H2B H 0.3028 0.6064 0.4315 0.058 Uiso 1 1 calc R . .
N3 N 0.2595(4) 0.3246(7) 0.9103(6) 0.052(2) Uani 1 1 d . . .
H3A H 0.2906 0.2901 0.9026 0.063 Uiso 1 1 calc R . .
H3B H 0.2636 0.3146 0.9623 0.063 Uiso 1 1 calc R . .
N4 N 0.1864(4) 0.4235(7) 0.7692(6) 0.051(2) Uani 1 1 d . . .
H4A H 0.1500 0.4536 0.7630 0.061 Uiso 1 1 calc R . .
H4B H 0.1937 0.4342 0.7233 0.061 Uiso 1 1 calc R . .
O1 O 0.2868(3) 0.2802(5) 0.2817(4) 0.0364(14) Uani 1 1 d . . .
O2 O 0.3304(3) 0.4775(5) 0.3271(4) 0.0366(15) Uani 1 1 d . . .
O3 O 0.3307(3) 0.2443(6) 0.4612(4) 0.0417(16) Uani 1 1 d . . .
O4 O 0.3531(3) 0.4366(5) 0.5099(4) 0.0339(13) Uani 1 1 d . . .
O5 O 0.1931(3) 0.2561(5) 0.3507(4) 0.0366(15) Uani 1 1 d . . .
O6 O 0.2123(3) 0.4060(5) 0.4654(4) 0.0411(17) Uani 1 1 d . . .
O7 O 0.3365(3) 0.4185(5) 0.8389(4) 0.0398(15) Uani 1 1 d . . .
O8 O 0.2873(3) 0.6029(5) 0.7838(4) 0.0334(13) Uani 1 1 d . . .
O9 O 0.3625(3) 0.4541(6) 1.0060(4) 0.0457(17) Uani 1 1 d . . .
O10 O 0.3339(3) 0.6626(6) 0.9567(4) 0.0440(17) Uani 1 1 d . . .
O11 O 0.2110(3) 0.5005(5) 0.9700(4) 0.0492(19) Uani 1 1 d . . .
O12 O 0.1961(3) 0.6420(6) 0.8470(4) 0.0483(18) Uani 1 1 d . . .
Tb1 Tb 0.276619(19) 0.37977(9) 0.39216(3) 0.03527(12) Uani 1 1 d . . .
Tb2 Tb 0.27658(2) 0.51953(9) 0.89244(3) 0.03671(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'
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
_geom_angle_publ_flag
C2 C1 C6 118.3(10) . . ?
C2 C1 C49 114.9(10) . . ?
C6 C1 C49 126.6(11) . . ?
C3 C2 C1 119.8(10) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 122.3(9) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.2(8) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 118.7(10) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 121.7(11) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C12 C7 C8 117.4(9) . . ?
C12 C7 C50 123.1(10) . . ?
C8 C7 C50 119.0(9) . . ?
C9 C8 C7 119.8(10) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 121.1(12) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.6(11) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 118.1(12) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C7 C12 C11 122.8(11) . . ?
C7 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C18 C13 C14 117.7(6) . . ?
C18 C13 C51 123.4(6) . . ?
C14 C13 C51 118.7(6) . . ?
C15 C14 C13 120.9(7) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C15 C16 C17 117.6(7) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C18 C17 C16 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C13 C18 C17 122.2(7) . . ?
C13 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C24 C19 C20 115.2(6) . . ?
C24 C19 C53 122.6(7) . . ?
C20 C19 C53 121.3(6) . . ?
C21 C20 C19 121.9(7) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 121.3(8) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 116.4(7) . . ?
C23 C22 H22 121.8 . . ?
C21 C22 H22 121.8 . . ?
C24 C23 C22 122.8(7) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C19 122.2(7) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
C30 C25 C26 119.7(6) . . ?
C30 C25 C54 125.6(7) . . ?
C26 C25 C54 114.0(6) . . ?
C27 C26 C25 119.6(7) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.9(8) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 118.9(7) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C29 120.2(7) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C36 C31 C32 119.7(7) . . ?
C36 C31 C56 112.8(6) . . ?
C32 C31 C56 127.3(7) . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 121.7(7) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C35 118.9(7) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 119.2(7) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C31 C36 C35 120.7(7) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C42 117.2(6) . . ?
C38 C37 C57 118.4(6) . . ?
C42 C37 C57 124.3(6) . . ?
C39 C38 C37 122.1(7) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C38 C39 C40 120.3(7) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 118.3(7) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C42 C41 C40 121.4(7) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C37 120.6(7) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 119.4 . . ?
C44 C43 C48 119.4(7) . . ?
C44 C43 C59 117.3(7) . . ?
C48 C43 C59 123.2(7) . . ?
C43 C44 C45 120.1(7) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 118.1(6) . . ?
C46 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C45 C46 C47 123.0(7) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 H46 118.5 . . ?
C48 C47 C46 117.9(7) . . ?
C48 C47 H47 121.1 . . ?
C46 C47 H47 121.1 . . ?
C47 C48 C43 121.4(7) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
N1 C49 C1 114.9(7) . . ?
N1 C49 C50 114.4(6) . . ?
C1 C49 C50 120.1(7) . . ?
N1 C49 H49 100.9 . . ?
C1 C49 H49 100.9 . . ?
C50 C49 H49 100.9 . . ?
C7 C50 N2 114.4(6) . . ?
C7 C50 C49 114.7(7) . . ?
N2 C50 C49 110.4(5) . . ?
C7 C50 H50 105.4 . . ?
N2 C50 H50 105.4 . . ?
C49 C50 H50 105.4 . . ?
O1 C51 C52 125.9(6) . . ?
O1 C51 C13 117.3(6) . . ?
C52 C51 C13 116.7(6) . . ?
C53 C52 C51 118.6(6) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
O2 C53 C52 129.3(6) . . ?
O2 C53 C19 109.3(5) . . ?
C52 C53 C19 121.3(6) . . ?
O3 C54 C55 118.6(6) . . ?
O3 C54 C25 119.9(7) . . ?
C55 C54 C25 119.3(7) . . ?
C56 C55 C54 125.2(7) . . ?
C56 C55 H55 117.4 . . ?
C54 C55 H55 117.4 . . ?
O4 C56 C55 125.7(7) . . ?
O4 C56 C31 118.0(6) . . ?
C55 C56 C31 116.3(7) . . ?
O5 C57 C58 118.0(6) . . ?
O5 C57 C37 119.0(6) . . ?
C58 C57 C37 121.8(7) . . ?
C59 C58 C57 132.8(8) . . ?
C59 C58 H58 114.1 . . ?
C57 C58 H58 113.1 . . ?
C58 C59 O6 117.8(7) . . ?
C58 C59 C43 129.0(8) . . ?
O6 C59 C43 113.1(6) . . ?
C65 C60 C61 122.4(10) . . ?
C65 C60 C108 122.1(10) . . ?
C61 C60 C108 115.5(10) . . ?
C62 C61 C60 117.7(12) . . ?
C62 C61 H61 121.1 . . ?
C60 C61 H61 121.1 . . ?
C61 C62 C63 123.0(12) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C62 C63 C64 120.7(11) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C65 118.3(10) . . ?
C63 C64 H64 120.8 . . ?
C65 C64 H64 120.8 . . ?
C60 C65 C64 117.9(10) . . ?
C60 C65 H65 121.0 . . ?
C64 C65 H65 121.0 . . ?
C67 C66 C71 121.8(10) . . ?
C67 C66 C109 104.3(9) . . ?
C71 C66 C109 132.6(10) . . ?
C66 C67 C68 119.7(11) . . ?
C66 C67 H67 135.8 . . ?
C68 C67 H67 104.3 . . ?
C69 C68 C67 119.9(12) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 120.9(10) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 H69 119.5 . . ?
C69 C70 C71 119.4(9) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C70 C71 C66 118.1(7) . . ?
C70 C71 H71 121.0 . . ?
C66 C71 H71 121.0 . . ?
C77 C72 C73 121.4(6) . . ?
C77 C72 C110 126.9(7) . . ?
C73 C72 C110 111.2(6) . . ?
C72 C73 C74 119.2(6) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C75 C74 C73 115.1(7) . . ?
C75 C74 H74 122.5 . . ?
C73 C74 H74 122.5 . . ?
C76 C75 C74 126.1(7) . . ?
C76 C75 H75 116.9 . . ?
C74 C75 H75 116.9 . . ?
C77 C76 C75 117.9(7) . . ?
C77 C76 H76 121.1 . . ?
C75 C76 H76 121.1 . . ?
C76 C77 C72 120.0(7) . . ?
C76 C77 H77 120.0 . . ?
C72 C77 H77 120.0 . . ?
C83 C78 C79 121.1(7) . . ?
C83 C78 C112 117.2(6) . . ?
C79 C78 C112 121.6(6) . . ?
C80 C79 C78 119.4(6) . . ?
C80 C79 H79 120.3 . . ?
C78 C79 H79 120.3 . . ?
C79 C80 C81 119.3(7) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 H80 120.4 . . ?
C80 C81 C82 121.4(7) . . ?
C80 C81 H81 119.3 . . ?
C82 C81 H81 119.3 . . ?
C83 C82 C81 119.4(7) . . ?
C83 C82 H82 120.3 . . ?
C81 C82 H82 120.3 . . ?
C82 C83 C78 119.2(7) . . ?
C82 C83 H83 120.4 . . ?
C78 C83 H83 120.4 . . ?
C89 C84 C85 121.4(7) . . ?
C89 C84 C113 118.0(7) . . ?
C85 C84 C113 120.5(7) . . ?
C84 C85 C86 118.4(7) . . ?
C84 C85 H85 120.8 . . ?
C86 C85 H85 120.8 . . ?
C87 C86 C85 118.5(8) . . ?
C87 C86 H86 120.8 . . ?
C85 C86 H86 120.8 . . ?
C88 C87 C86 122.5(7) . . ?
C88 C87 H87 118.8 . . ?
C86 C87 H87 118.8 . . ?
C87 C88 C89 119.4(8) . . ?
C87 C88 H88 120.3 . . ?
C89 C88 H88 120.3 . . ?
C84 C89 C88 119.4(8) . . ?
C84 C89 H89 120.3 . . ?
C88 C89 H89 120.3 . . ?
C95 C90 C91 117.1(7) . . ?
C95 C90 C115 120.4(7) . . ?
C91 C90 C115 122.6(7) . . ?
C92 C91 C90 122.3(8) . . ?
C92 C91 H91 118.8 . . ?
C90 C91 H91 118.8 . . ?
C91 C92 C93 119.1(7) . . ?
C91 C92 H92 120.5 . . ?
C93 C92 H92 120.5 . . ?
C92 C93 C94 120.7(7) . . ?
C92 C93 H93 119.6 . . ?
C94 C93 H93 119.6 . . ?
C95 C94 C93 119.4(7) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C94 C95 C90 121.4(7) . . ?
C94 C95 H95 119.3 . . ?
C90 C95 H95 119.3 . . ?
C97 C96 C101 119.2(7) . . ?
C97 C96 C116 111.2(7) . . ?
C101 C96 C116 129.5(7) . . ?
C96 C97 C98 120.5(7) . . ?
C96 C97 H97 119.7 . . ?
C98 C97 H97 119.7 . . ?
C99 C98 C97 120.5(8) . . ?
C99 C98 H98 119.8 . . ?
C97 C98 H98 119.8 . . ?
C98 C99 C100 118.7(7) . . ?
C98 C99 H99 120.7 . . ?
C100 C99 H99 120.7 . . ?
C101 C100 C99 120.2(8) . . ?
C101 C100 H100 119.9 . . ?
C99 C100 H100 119.9 . . ?
C100 C101 C96 120.8(8) . . ?
C100 C101 H101 118.8 . . ?
C96 C101 H101 120.3 . . ?
C107 C102 C118 119.8(7) . . ?
C107 C102 C103 115.2(7) . . ?
C118 C102 C103 124.6(7) . . ?
C104 C103 C102 123.5(8) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 116.7 . . ?
C103 C104 C105 120.1(8) . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C106 C105 C104 119.7(7) . . ?
C106 C105 H105 120.1 . . ?
C104 C105 H105 120.1 . . ?
C105 C106 C107 119.7(7) . . ?
C105 C106 H106 120.2 . . ?
C107 C106 H106 120.2 . . ?
C102 C107 C106 121.6(7) . . ?
C102 C107 H107 119.2 . . ?
C106 C107 H107 119.2 . . ?
N3 C108 C60 113.8(6) . . ?
N3 C108 C109 109.6(7) . . ?
C60 C108 C109 118.8(6) . . ?
N3 C108 H108 104.3 . . ?
C60 C108 H108 104.3 . . ?
C109 C108 H108 104.3 . . ?
N4 C109 C66 119.0(7) . . ?
N4 C109 C108 119.9(8) . . ?
C66 C109 C108 111.0(6) . . ?
N4 C109 H109 91.3 . . ?
C66 C109 H109 112.5 . . ?
C108 C109 H109 98.9 . . ?
O7 C110 C111 122.4(6) . . ?
O7 C110 C72 122.1(6) . . ?
C111 C110 C72 115.2(6) . . ?
C112 C111 C110 122.5(6) . . ?
C112 C111 H111 118.8 . . ?
C110 C111 H111 118.8 . . ?
O8 C112 C111 122.4(7) . . ?
O8 C112 C78 116.7(6) . . ?
C111 C112 C78 120.9(6) . . ?
O9 C113 C84 114.9(7) . . ?
O9 C113 C114 126.7(7) . . ?
C84 C113 C114 118.2(7) . . ?
C115 C114 C113 119.2(6) . . ?
C115 C114 H114 120.4 . . ?
C113 C114 H114 120.4 . . ?
O10 C115 C114 128.3(7) . . ?
O10 C115 C90 111.1(7) . . ?
C114 C115 C90 118.2(6) . . ?
O11 C116 C96 122.8(8) . . ?
O11 C116 C117 127.4(8) . . ?
C96 C116 C117 109.8(7) . . ?
C116 C117 C118 115.7(7) . . ?
C116 C117 H117 131.6 . . ?
C118 C117 H117 112.5 . . ?
O12 C118 C102 109.1(7) . . ?
O12 C118 C117 130.9(7) . . ?
C102 C118 C117 119.8(7) . . ?
C49 N1 Tb1 116.2(4) . . ?
C49 N1 H1A 108.2 . . ?
Tb1 N1 H1A 108.2 . . ?
C49 N1 H1B 108.2 . . ?
Tb1 N1 H1B 108.2 . . ?
H1A N1 H1B 107.4 . . ?
C50 N2 Tb1 116.2(4) . . ?
C50 N2 H2A 108.2 . . ?
Tb1 N2 H2A 108.2 . . ?
C50 N2 H2B 108.2 . . ?
Tb1 N2 H2B 108.2 . . ?
H2A N2 H2B 107.4 . . ?
C108 N3 Tb2 119.4(6) . . ?
C108 N3 H3A 107.5 . . ?
Tb2 N3 H3A 107.5 . . ?
C108 N3 H3B 107.5 . . ?
Tb2 N3 H3B 107.5 . . ?
H3A N3 H3B 107.0 . . ?
C109 N4 Tb2 116.1(6) . . ?
C109 N4 H4A 108.3 . . ?
Tb2 N4 H4A 108.3 . . ?
C109 N4 H4B 108.3 . . ?
Tb2 N4 H4B 108.3 . . ?
H4A N4 H4B 107.4 . . ?
C51 O1 Tb1 136.0(4) . . ?
C53 O2 Tb1 132.3(4) . . ?
C54 O3 Tb1 135.4(5) . . ?
C56 O4 Tb1 133.5(4) . . ?
C57 O5 Tb1 140.2(4) . . ?
C59 O6 Tb1 137.1(4) . . ?
C110 O7 Tb2 130.7(5) . . ?
C112 O8 Tb2 139.7(5) . . ?
C113 O9 Tb2 135.0(6) . . ?
C115 O10 Tb2 135.5(6) . . ?
C116 O11 Tb2 138.4(6) . . ?
C118 O12 Tb2 131.5(6) . . ?
O3 Tb1 O4 70.5(2) . . ?
O3 Tb1 O6 98.9(2) . . ?
O4 Tb1 O6 83.5(2) . . ?
O3 Tb1 O2 113.5(2) . . ?
O4 Tb1 O2 84.3(2) . . ?
O6 Tb1 O2 139.0(2) . . ?
O3 Tb1 O5 82.6(2) . . ?
O4 Tb1 O5 138.8(2) . . ?
O6 Tb1 O5 70.3(2) . . ?
O2 Tb1 O5 135.9(2) . . ?
O3 Tb1 O1 79.8(2) . . ?
O4 Tb1 O1 129.1(2) . . ?
O6 Tb1 O1 142.8(2) . . ?
O2 Tb1 O1 70.6(2) . . ?
O5 Tb1 O1 72.7(2) . . ?
O3 Tb1 N1 153.0(3) . . ?
O4 Tb1 N1 136.2(3) . . ?
O6 Tb1 N1 83.2(3) . . ?
O2 Tb1 N1 79.0(3) . . ?
O5 Tb1 N1 72.7(3) . . ?
O1 Tb1 N1 82.5(3) . . ?
O3 Tb1 N2 138.9(3) . . ?
O4 Tb1 N2 69.0(2) . . ?
O6 Tb1 N2 69.7(3) . . ?
O2 Tb1 N2 69.3(3) . . ?
O5 Tb1 N2 125.5(3) . . ?
O1 Tb1 N2 133.3(3) . . ?
N1 Tb1 N2 67.2(3) . . ?
O8 Tb2 O10 79.5(2) . . ?
O8 Tb2 O7 70.4(2) . . ?
O10 Tb2 O7 109.1(2) . . ?
O8 Tb2 O12 73.1(2) . . ?
O10 Tb2 O12 82.5(3) . . ?
O7 Tb2 O12 138.5(2) . . ?
O8 Tb2 O11 144.1(2) . . ?
O10 Tb2 O11 99.7(3) . . ?
O7 Tb2 O11 139.8(2) . . ?
O12 Tb2 O11 71.2(2) . . ?
O8 Tb2 O9 123.8(2) . . ?
O10 Tb2 O9 73.9(2) . . ?
O7 Tb2 O9 73.2(2) . . ?
O12 Tb2 O9 146.3(2) . . ?
O11 Tb2 O9 89.4(2) . . ?
O8 Tb2 N3 128.9(3) . . ?
O10 Tb2 N3 143.4(3) . . ?
O7 Tb2 N3 69.1(3) . . ?
O12 Tb2 N3 124.2(3) . . ?
O11 Tb2 N3 71.0(3) . . ?
O9 Tb2 N3 70.8(3) . . ?
O8 Tb2 N4 80.2(3) . . ?
O10 Tb2 N4 153.6(3) . . ?
O7 Tb2 N4 79.3(3) . . ?
O12 Tb2 N4 75.7(3) . . ?
O11 Tb2 N4 87.2(3) . . ?
O9 Tb2 N4 132.0(3) . . ?
N3 Tb2 N4 62.9(3) . . ?
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
C1 C2 1.400(16) . ?
C1 C6 1.416(16) . ?
C1 C49 1.506(13) . ?
C2 C3 1.381(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.422(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(12) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.357(14) . ?
C7 C8 1.453(15) . ?
C7 C50 1.458(12) . ?
C8 C9 1.405(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.354(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.413(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.427(13) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.362(10) . ?
C13 C14 1.423(9) . ?
C13 C51 1.476(10) . ?
C14 C15 1.362(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.418(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(10) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.372(10) . ?
C19 C20 1.437(10) . ?
C19 C53 1.477(10) . ?
C20 C21 1.363(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.399(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.377(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.378(10) . ?
C25 C26 1.404(10) . ?
C25 C54 1.468(9) . ?
C26 C27 1.371(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.376(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.415(10) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.381(11) . ?
C31 C32 1.381(10) . ?
C31 C56 1.517(10) . ?
C32 C33 1.376(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.377(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.403(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.396(10) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.383(10) . ?
C37 C42 1.416(11) . ?
C37 C57 1.483(9) . ?
C38 C39 1.361(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.404(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.378(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.366(10) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.378(11) . ?
C43 C48 1.395(10) . ?
C43 C59 1.473(11) . ?
C44 C45 1.400(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.369(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.364(10) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 N1 1.500(9) . ?
C49 C50 1.543(10) . ?
C49 H49 0.9800 . ?
C50 N2 1.482(8) . ?
C50 H50 0.9800 . ?
C51 O1 1.206(7) . ?
C51 C52 1.459(10) . ?
C52 C53 1.378(9) . ?
C52 H52 0.9300 . ?
C53 O2 1.253(6) . ?
C54 O3 1.302(7) . ?
C54 C55 1.398(11) . ?
C55 C56 1.318(10) . ?
C55 H55 0.9300 . ?
C56 O4 1.253(7) . ?
C57 O5 1.148(7) . ?
C57 C58 1.468(9) . ?
C58 C59 1.295(10) . ?
C58 H58 0.9300 . ?
C59 O6 1.384(8) . ?
C60 C65 1.374(16) . ?
C60 C61 1.427(16) . ?
C60 C108 1.480(11) . ?
C61 C62 1.346(14) . ?
C61 H61 0.9300 . ?
C62 C63 1.352(16) . ?
C62 H62 0.9300 . ?
C63 C64 1.417(15) . ?
C63 H63 0.9300 . ?
C64 C65 1.431(12) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C67 1.336(18) . ?
C66 C71 1.415(12) . ?
C66 C109 1.475(11) . ?
C67 C68 1.399(13) . ?
C67 H67 0.9850 . ?
C68 C69 1.378(13) . ?
C68 H68 0.9300 . ?
C69 C70 1.378(14) . ?
C69 H69 0.9300 . ?
C70 C71 1.405(10) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C77 1.391(10) . ?
C72 C73 1.419(10) . ?
C72 C110 1.453(9) . ?
C73 C74 1.429(9) . ?
C73 H73 0.9300 . ?
C74 C75 1.394(10) . ?
C74 H74 0.9300 . ?
C75 C76 1.380(10) . ?
C75 H75 0.9300 . ?
C76 C77 1.373(9) . ?
C76 H76 0.9300 . ?
C77 H77 0.9300 . ?
C78 C83 1.391(10) . ?
C78 C79 1.394(10) . ?
C78 C112 1.474(9) . ?
C79 C80 1.381(10) . ?
C79 H79 0.9300 . ?
C80 C81 1.385(10) . ?
C80 H80 0.9300 . ?
C81 C82 1.388(10) . ?
C81 H81 0.9300 . ?
C82 C83 1.383(10) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 C89 1.371(10) . ?
C84 C85 1.399(11) . ?
C84 C113 1.444(10) . ?
C85 C86 1.400(10) . ?
C85 H85 0.9300 . ?
C86 C87 1.398(10) . ?
C86 H86 0.9300 . ?
C87 C88 1.344(11) . ?
C87 H87 0.9300 . ?
C88 C89 1.404(10) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C90 C95 1.392(10) . ?
C90 C91 1.403(10) . ?
C90 C115 1.476(11) . ?
C91 C92 1.367(11) . ?
C91 H91 0.9300 . ?
C92 C93 1.372(10) . ?
C92 H92 0.9300 . ?
C93 C94 1.392(10) . ?
C93 H93 0.9300 . ?
C94 C95 1.375(10) . ?
C94 H94 0.9300 . ?
C95 H95 0.9300 . ?
C96 C97 1.383(10) . ?
C96 C101 1.385(11) . ?
C96 C116 1.434(10) . ?
C97 C98 1.391(11) . ?
C97 H97 0.9300 . ?
C98 C99 1.389(11) . ?
C98 H98 0.9300 . ?
C99 C100 1.403(11) . ?
C99 H99 0.9300 . ?
C100 C101 1.383(11) . ?
C100 H100 0.9300 . ?
C101 H101 0.9423 . ?
C102 C107 1.382(10) . ?
C102 C118 1.432(10) . ?
C102 C103 1.450(10) . ?
C103 C104 1.319(10) . ?
C103 H103 0.9300 . ?
C104 C105 1.404(11) . ?
C104 H104 0.9300 . ?
C105 C106 1.374(11) . ?
C105 H105 0.9300 . ?
C106 C107 1.417(10) . ?
C106 H106 0.9300 . ?
C107 H107 0.9300 . ?
C108 N3 1.445(10) . ?
C108 C109 1.488(11) . ?
C108 H108 0.9800 . ?
C109 N4 1.326(11) . ?
C109 H109 0.9278 . ?
C110 O7 1.282(9) . ?
C110 C111 1.435(9) . ?
C111 C112 1.378(9) . ?
C111 H111 0.9300 . ?
C112 O8 1.259(9) . ?
C113 O9 1.232(10) . ?
C113 C114 1.476(10) . ?
C114 C115 1.455(10) . ?
C114 H114 0.9300 . ?
C115 O10 1.262(9) . ?
C116 O11 1.171(10) . ?
C116 C117 1.442(10) . ?
C117 C118 1.447(11) . ?
C117 H117 0.8780 . ?
C118 O12 1.349(10) . ?
N1 Tb1 2.572(8) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 Tb1 2.633(7) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 Tb2 2.602(9) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 Tb2 2.717(8) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
O1 Tb1 2.429(6) . ?
O2 Tb1 2.356(6) . ?
O3 Tb1 2.248(7) . ?
O4 Tb1 2.314(6) . ?
O5 Tb1 2.416(6) . ?
O6 Tb1 2.331(7) . ?
O7 Tb2 2.348(7) . ?
O8 Tb2 2.301(6) . ?
O9 Tb2 2.414(7) . ?
O10 Tb2 2.329(7) . ?
O11 Tb2 2.406(7) . ?
O12 Tb2 2.361(7) . ?
