#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103245.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_7103245
loop_
_publ_author_name
'Chen, Xiao-Yan'
'Marchal, Claire'
'Filinchuk, Yaroslav'
'Imbert, Daniel'
'Mazzanti, Marinella'
_publ_section_title
;
 A flexible tripodal ligand linking octametallic terbium rings into
 luminescent polymeric chains.
;
_journal_issue                   29
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3378
_journal_page_last               3380
_journal_paper_doi               10.1039/b803505a
_journal_year                    2008
_chemical_formula_sum            'C96 H160 Cl N20 O61.5 Tb4'
_chemical_formula_weight         3249.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.1160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.5311(5)
_cell_length_b                   33.6509(3)
_cell_length_c                   27.1283(3)
_cell_measurement_temperature    100(1)
_cell_volume                     27592.4(6)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_collection       'MAR345 control software (MAR, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2006)'
_computing_structure_refinement  'SHELXH-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'MAR345 Image plate'
_diffrn_measurement_method       φ-scan
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_source         'Beamline BM1A, SNBL, ESRF, Grenoble, France'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            75586
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.34
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2005)'
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13160
_refine_diff_density_max         2.848
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1644
_refine_ls_number_reflns         22512
_refine_ls_number_restraints     189
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0753P)²+563.9566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                18761
_reflns_number_total             22512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803505a.txt
_cod_data_source_block           cmi129_mar_sad
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C96 H160 Cl N20 O61.50 Tb4'
_cod_database_code               7103245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.389129(12) -0.095771(11) -0.058273(15) 0.02515(11) Uani 1 1 d . . .
Tb2 Tb 0.594804(12) -0.084064(11) 0.037726(13) 0.02215(10) Uani 1 1 d . . .
Tb3 Tb 0.506496(12) -0.262548(11) -0.008254(14) 0.02517(11) Uani 1 1 d . . .
Tb4 Tb 0.265880(12) -0.205479(11) -0.232699(13) 0.02150(10) Uani 1 1 d . . .
OWA O 0.4311(3) -0.0837(2) -0.1257(3) 0.0523(19) Uani 1 1 d . . .
OWB O 0.5658(2) -0.1091(3) -0.0435(3) 0.064(2) Uani 1 1 d . . .
Cl1 Cl 0.52608(6) 0.00638(6) 0.07259(8) 0.0314(4) Uani 1 1 d . . .
OW1 O 0.8418(3) 0.2531(2) 0.4481(3) 0.0553(19) Uani 1 1 d U . .
OW2 O 0.1835(3) 0.1994(2) 0.8309(3) 0.059(2) Uani 1 1 d U . .
OW3 O 0.3858(3) 0.1470(2) 0.1466(2) 0.0533(19) Uani 1 1 d U . .
OW4 O 0.8038(2) 0.18037(19) 0.0466(2) 0.0390(15) Uani 1 1 d U . .
OW5 O 0.6903(5) 0.3986(4) 0.1955(5) 0.134(5) Uani 1 1 d U . .
OW6 O 0.8331(6) -0.1289(5) 0.2186(8) 0.183(8) Uani 1 1 d U . .
OW7 O 0.8908(5) -0.0826(4) 0.3668(6) 0.138(6) Uani 1 1 d U . .
OW8 O 0.8124(3) 0.0746(3) 0.5855(7) 0.160(7) Uani 1 1 d U . .
OW9 O 0.1766(5) 0.0971(7) 0.0427(7) 0.208(10) Uani 1 1 d U . .
OW10 O 0.4423(5) 0.0079(4) 0.6735(4) 0.114(4) Uani 1 1 d U . .
OW11 O 0.4633(7) 0.0145(5) 0.3245(6) 0.188(9) Uani 1 1 d U . .
OW12 O 0.7969(2) 0.1614(3) 0.5769(3) 0.070(2) Uani 1 1 d U . .
OW13 O 0.6312(6) -0.0265(7) 0.2890(5) 0.189(8) Uani 1 1 d U . .
OW14 O 0.4929(4) -0.3454(5) 0.1970(5) 0.147(6) Uani 1 1 d U . .
OW15 O 0.7834(5) 0.2134(7) 0.4934(5) 0.211(10) Uani 1 1 d U . .
OW16 O 0.8205(9) 0.1281(5) -0.0343(8) 0.233(11) Uani 1 1 d U . .
OW17 O 0.9053(7) 0.1171(6) 0.1616(7) 0.199(9) Uani 1 1 d U . .
OW18 O 0.7248(10) 0.4302(9) 0.0663(9) 0.308(16) Uani 1 1 d U . .
OW19 O 0.5449(8) -0.1111(7) 0.2427(6) 0.209(9) Uani 1 1 d U . .
OW20 O 0.7758(5) 0.3831(6) 0.1594(5) 0.150(6) Uani 1 1 d U . .
OW21 O 0.5120(8) -0.3426(8) -0.2074(11) 0.276(13) Uani 1 1 d U . .
OW22 O 0.5010(13) -0.5022(7) -0.1523(13) 0.293(14) Uani 1 1 d U . .
OW23 O 0.9532(13) -0.0053(8) 0.4945(14) 0.335(18) Uani 1 1 d U . .
OW24 O 0.7916(8) 0.4534(7) 0.1784(7) 0.223(10) Uani 1 1 d U . .
OW25 O 0.7906(17) -0.0012(13) 0.2088(19) 0.45(3) Uani 1 1 d U . .
OW26 O 0.1557(10) 0.0411(7) 0.1228(13) 0.291(14) Uani 1 1 d U . .
OW27 O 0.8205(16) 0.0609(16) 0.2042(18) 0.44(3) Uani 1 1 d U . .
OW28 O 0.9236(8) -0.0095(5) 0.3963(9) 0.214(10) Uani 1 1 d U . .
OW29 O 0.4660(7) 0.0875(5) 0.1386(8) 0.250(13) Uani 1 1 d U . .
OW30 O 0.8514(12) 0.0341(11) 0.5302(13) 0.192(7) Uiso 0.57(3) 1 d P . .
OW31 O 0.5691(14) -0.5122(12) -0.0869(15) 0.192(7) Uiso 0.51(3) 1 d P . .
OW32 O 0.9469(11) 0.0812(10) 0.2890(12) 0.192(7) Uiso 0.64(3) 1 d P . .
OW33 O 0.7151(13) 0.4823(12) 0.1906(14) 0.192(7) Uiso 0.55(3) 1 d P . .
OW34 O 0.8655(14) 0.0732(12) -0.0019(15) 0.192(7) Uiso 0.51(3) 1 d P . .
OW35 O 0.8715(10) 0.0817(8) 0.2995(11) 0.192(7) Uiso 0.74(3) 1 d P . .
OW36 O 0.8815(13) 0.0504(12) 0.1312(14) 0.192(7) Uiso 0.53(3) 1 d P . .
OW37 O 0.9506(14) -0.0970(12) 0.2959(16) 0.192(7) Uiso 0.50(3) 1 d P . .
OW38 O 0.960(2) 0.074(2) 0.192(3) 0.192(7) Uiso 0.24(3) 1 d P . .
OW39 O 0.9162(18) -0.1042(16) 0.205(2) 0.192(7) Uiso 0.40(3) 1 d P . .
OW40 O 0.899(2) -0.158(2) 0.196(2) 0.192(7) Uiso 0.31(3) 1 d P . .
OW41 O 0.5000 0.0583(17) 0.2500 0.192(7) Uiso 0.51(4) 2 d SP . .
OW42 O 0.430(3) 0.075(2) 0.277(3) 0.192(7) Uiso 0.26(3) 1 d P . .
OW43 O 0.4848(16) -0.0468(13) 0.2636(18) 0.192(7) Uiso 0.44(3) 1 d P . .
N11 N 0.3213(2) -0.2484(2) -0.0036(2) 0.0270(15) Uani 1 1 d . . .
N12 N 0.3282(2) -0.1345(2) -0.0149(3) 0.0326(16) Uani 1 1 d . . .
N13 N 0.3131(2) -0.0642(2) -0.0607(3) 0.0329(17) Uani 1 1 d . . .
N14 N 0.4032(2) -0.1025(2) 0.0349(3) 0.0292(15) Uani 1 1 d . . .
O11 O 0.38614(18) -0.02713(17) -0.0709(2) 0.0355(14) Uani 1 1 d . . .
O12 O 0.35224(17) 0.03245(16) -0.0734(2) 0.0296(13) Uani 1 1 d . . .
O13 O 0.46050(17) -0.07539(16) -0.0216(2) 0.0265(12) Uani 1 1 d . . .
O14 O 0.51714(17) -0.08550(18) 0.0391(2) 0.0308(13) Uani 1 1 d . . .
C11 C 0.3155(3) -0.2064(2) 0.0109(3) 0.0305(18) Uani 1 1 d . . .
H11A H 0.3237 -0.2039 0.0474 0.037 Uiso 1 1 calc R . .
H11B H 0.2838 -0.1993 0.0028 0.037 Uiso 1 1 calc R . .
C12 C 0.3431(2) -0.1760(2) -0.0150(3) 0.0270(17) Uani 1 1 d . . .
H12A H 0.3741 -0.1772 0.0015 0.032 Uiso 1 1 calc R . .
H12B H 0.3429 -0.1845 -0.0500 0.032 Uiso 1 1 calc R . .
C13 C 0.2840(3) -0.1286(3) -0.0455(4) 0.042(2) Uani 1 1 d . . .
H13A H 0.2826 -0.1440 -0.0768 0.050 Uiso 1 1 calc R . .
H13B H 0.2605 -0.1386 -0.0270 0.050 Uiso 1 1 calc R . .
C14 C 0.2765(3) -0.0858(3) -0.0574(4) 0.038(2) Uani 1 1 d . . .
C15 C 0.2347(3) -0.0688(3) -0.0649(5) 0.064(3) Uani 1 1 d . . .
H15 H 0.2091 -0.0845 -0.0626 0.077 Uiso 1 1 calc R . .
C16 C 0.2310(4) -0.0292(4) -0.0756(6) 0.072(4) Uani 1 1 d . . .
H16 H 0.2026 -0.0172 -0.0811 0.087 Uiso 1 1 calc R . .
C17 C 0.2685(3) -0.0066(3) -0.0786(4) 0.048(3) Uani 1 1 d . . .
H17 H 0.2665 0.0211 -0.0856 0.058 Uiso 1 1 calc R . .
C18 C 0.3084(3) -0.0256(3) -0.0709(4) 0.036(2) Uani 1 1 d . . .
C19 C 0.3523(3) -0.0041(2) -0.0723(3) 0.0289(18) Uani 1 1 d . . .
C110 C 0.3265(3) -0.1187(3) 0.0360(3) 0.0328(19) Uani 1 1 d . . .
H11C H 0.3099 -0.1373 0.0547 0.039 Uiso 1 1 calc R . .
H11D H 0.3109 -0.0929 0.0337 0.039 Uiso 1 1 calc R . .
C111 C 0.3728(3) -0.1134(3) 0.0634(3) 0.034(2) Uani 1 1 d . . .
C112 C 0.3822(3) -0.1182(3) 0.1139(4) 0.047(2) Uani 1 1 d . . .
H112 H 0.3598 -0.1251 0.1333 0.056 Uiso 1 1 calc R . .
C113 C 0.4261(4) -0.1124(4) 0.1362(4) 0.052(3) Uani 1 1 d . . .
H113 H 0.4337 -0.1155 0.1711 0.063 Uiso 1 1 calc R . .
C114 C 0.4578(3) -0.1025(3) 0.1076(4) 0.043(2) Uani 1 1 d . . .
H114 H 0.4877 -0.0990 0.1221 0.052 Uiso 1 1 calc R . .
C115 C 0.4448(3) -0.0975(2) 0.0565(3) 0.0258(17) Uani 1 1 d . . .
C116 C 0.4771(3) -0.0851(2) 0.0224(3) 0.0282(18) Uani 1 1 d . . .
N15 N 0.2687(2) -0.25752(19) -0.1423(2) 0.0236(14) Uani 1 1 d . . .
N16 N 0.2105(2) -0.2650(2) -0.2248(3) 0.0284(15) Uani 1 1 d . . .
N17 N 0.3299(2) -0.25602(18) -0.2100(2) 0.0207(13) Uani 1 1 d . . .
O15 O 0.24879(18) -0.24919(16) -0.30176(19) 0.0268(12) Uani 1 1 d . . .
O16 O 0.1945(2) -0.27771(19) -0.3551(2) 0.0397(15) Uani 1 1 d . . .
O17 O 0.32738(18) -0.19556(17) -0.2732(2) 0.0272(12) Uani 1 1 d . . .
O18 O 0.39730(19) -0.2054(2) -0.2856(2) 0.0389(15) Uani 1 1 d . . .
C117 C 0.2917(3) -0.2608(2) -0.0478(3) 0.0259(17) Uani 1 1 d . . .
H11E H 0.2610 -0.2585 -0.0403 0.031 Uiso 1 1 calc R . .
H11F H 0.2971 -0.2894 -0.0534 0.031 Uiso 1 1 calc R . .
C118 C 0.2941(2) -0.2388(2) -0.0974(3) 0.0202(15) Uani 1 1 d . . .
H11G H 0.2830 -0.2114 -0.0945 0.024 Uiso 1 1 calc R . .
H11H H 0.3255 -0.2369 -0.1025 0.024 Uiso 1 1 calc R . .
C119 C 0.2228(3) -0.2656(3) -0.1347(3) 0.0300(18) Uani 1 1 d . . .
H11I H 0.2105 -0.2419 -0.1199 0.036 Uiso 1 1 calc R . .
H11J H 0.2223 -0.2879 -0.1110 0.036 Uiso 1 1 calc R . .
C120 C 0.1942(3) -0.2758(3) -0.1829(3) 0.0328(19) Uani 1 1 d . . .
C121 C 0.1545(3) -0.2961(3) -0.1844(4) 0.044(2) Uani 1 1 d . . .
H121 H 0.1435 -0.3026 -0.1543 0.052 Uiso 1 1 calc R . .
C122 C 0.1310(3) -0.3067(3) -0.2300(4) 0.047(3) Uani 1 1 d . . .
H122 H 0.1030 -0.3193 -0.2317 0.057 Uiso 1 1 calc R . .
C123 C 0.1491(3) -0.2985(3) -0.2732(4) 0.043(2) Uani 1 1 d . . .
H123 H 0.1349 -0.3073 -0.3047 0.051 Uiso 1 1 calc R . .
C124 C 0.1882(3) -0.2771(3) -0.2689(3) 0.0300(18) Uani 1 1 d . . .
C125 C 0.2118(3) -0.2685(2) -0.3128(3) 0.0314(19) Uani 1 1 d . . .
C126 C 0.2901(3) -0.2943(2) -0.1556(3) 0.0276(17) Uani 1 1 d . . .
H12C H 0.2695 -0.3092 -0.1804 0.033 Uiso 1 1 calc R . .
H12D H 0.2970 -0.3112 -0.1256 0.033 Uiso 1 1 calc R . .
C127 C 0.3320(3) -0.2858(2) -0.1767(3) 0.0258(17) Uani 1 1 d . . .
C128 C 0.3699(3) -0.3073(3) -0.1615(3) 0.0335(19) Uani 1 1 d . . .
H128 H 0.3702 -0.3273 -0.1367 0.040 Uiso 1 1 calc R . .
C129 C 0.4077(3) -0.2992(3) -0.1832(4) 0.043(2) Uani 1 1 d . . .
H129 H 0.4340 -0.3141 -0.1740 0.052 Uiso 1 1 calc R . .
C130 C 0.4064(3) -0.2694(3) -0.2180(3) 0.0337(19) Uani 1 1 d . . .
H130 H 0.4317 -0.2634 -0.2334 0.040 Uiso 1 1 calc R . .
C131 C 0.3670(3) -0.2482(2) -0.2302(3) 0.0255(17) Uani 1 1 d . . .
C132 C 0.3642(2) -0.2133(2) -0.2657(3) 0.0240(17) Uani 1 1 d . . .
N18 N 0.4357(2) -0.2809(2) 0.0565(3) 0.0304(15) Uani 1 1 d . . .
N19 N 0.5052(2) -0.3274(2) 0.0452(3) 0.0367(17) Uani 1 1 d . . .
N110 N 0.5078(2) -0.2280(2) 0.0798(2) 0.0275(15) Uani 1 1 d . . .
O19 O 0.57540(19) -0.28532(19) 0.0334(2) 0.0353(14) Uani 1 1 d . . .
O110 O 0.6211(2) -0.3379(2) 0.0479(3) 0.0472(17) Uani 1 1 d . . .
O111 O 0.54927(19) -0.20245(17) 0.0047(2) 0.0322(13) Uani 1 1 d . . .
O112 O 0.57957(18) -0.15154(16) 0.0500(2) 0.0293(12) Uani 1 1 d . . .
C133 C 0.3681(3) -0.2600(2) -0.0045(3) 0.0273(17) Uani 1 1 d . . .
H13C H 0.3816 -0.2418 -0.0268 0.033 Uiso 1 1 calc R . .
H13D H 0.3693 -0.2873 -0.0177 0.033 Uiso 1 1 calc R . .
C134 C 0.3939(3) -0.2580(3) 0.0481(3) 0.0309(19) Uani 1 1 d . . .
H13E H 0.4008 -0.2298 0.0561 0.037 Uiso 1 1 calc R . .
H13F H 0.3744 -0.2676 0.0718 0.037 Uiso 1 1 calc R . .
C135 C 0.4269(3) -0.3241(2) 0.0516(3) 0.034(2) Uani 1 1 d . . .
H13G H 0.4092 -0.3296 0.0189 0.041 Uiso 1 1 calc R . .
H13H H 0.4095 -0.3327 0.0779 0.041 Uiso 1 1 calc R . .
C136 C 0.4691(3) -0.3474(3) 0.0561(3) 0.039(2) Uani 1 1 d . . .
C137 C 0.4704(4) -0.3875(3) 0.0682(4) 0.054(3) Uani 1 1 d . . .
H137 H 0.4442 -0.4012 0.0733 0.065 Uiso 1 1 calc R . .
C138 C 0.5104(4) -0.4071(3) 0.0728(5) 0.063(3) Uani 1 1 d . . .
H138 H 0.5120 -0.4344 0.0816 0.076 Uiso 1 1 calc R . .
C139 C 0.5483(4) -0.3872(3) 0.0646(4) 0.056(3) Uani 1 1 d . . .
H139 H 0.5761 -0.4002 0.0679 0.067 Uiso 1 1 calc R . .
C140 C 0.5439(3) -0.3473(3) 0.0513(3) 0.040(2) Uani 1 1 d . . .
C141 C 0.5842(3) -0.3223(3) 0.0449(3) 0.039(2) Uani 1 1 d . . .
C142 C 0.4555(3) -0.2745(3) 0.1087(3) 0.036(2) Uani 1 1 d . . .
H14A H 0.4735 -0.2981 0.1203 0.044 Uiso 1 1 calc R . .
H14B H 0.4315 -0.2722 0.1296 0.044 Uiso 1 1 calc R . .
C143 C 0.4843(3) -0.2380(3) 0.1164(3) 0.033(2) Uani 1 1 d . . .
C144 C 0.4879(3) -0.2176(3) 0.1614(3) 0.043(2) Uani 1 1 d . . .
H144 H 0.4705 -0.2256 0.1861 0.052 Uiso 1 1 calc R . .
C145 C 0.5167(3) -0.1858(3) 0.1702(4) 0.046(3) Uani 1 1 d . . .
H145 H 0.5203 -0.1721 0.2011 0.055 Uiso 1 1 calc R . .
C146 C 0.5402(3) -0.1746(3) 0.1319(3) 0.039(2) Uani 1 1 d . . .
H146 H 0.5605 -0.1531 0.1364 0.047 Uiso 1 1 calc R . .
C147 C 0.5338(3) -0.1953(2) 0.0873(3) 0.0265(17) Uani 1 1 d . . .
C148 C 0.5559(2) -0.1821(2) 0.0439(3) 0.0267(17) Uani 1 1 d . . .
N21 N 0.6744(2) -0.1944(2) -0.0895(2) 0.0260(14) Uani 1 1 d . . .
H21 H 0.656(4) -0.174(4) -0.111(5) 0.07(4) Uiso 1 1 d . . .
N22 N 0.7609(2) -0.1607(2) -0.1686(2) 0.0282(15) Uani 1 1 d . . .
N23 N 0.7212(2) -0.1279(2) -0.2606(3) 0.0321(16) Uani 1 1 d . . .
N24 N 0.8151(2) -0.1846(2) -0.2327(3) 0.0304(16) Uani 1 1 d . . .
O21 O 0.68312(17) -0.17701(15) -0.33192(19) 0.0237(11) Uani 1 1 d . . .
O22 O 0.6522(2) -0.12709(18) -0.3771(2) 0.0369(14) Uani 1 1 d . . .
O23 O 0.77780(18) -0.18167(17) -0.3264(2) 0.0299(13) Uani 1 1 d . . .
O24 O 0.8432(2) -0.1766(2) -0.3542(2) 0.0476(18) Uani 1 1 d . . .
C21 C 0.7136(3) -0.1990(2) -0.1169(3) 0.0251(17) Uani 1 1 d . . .
H21A H 0.7056 -0.2159 -0.1466 0.030 Uiso 1 1 calc R . .
H21B H 0.7381 -0.2121 -0.0950 0.030 Uiso 1 1 calc R . .
C22 C 0.7285(3) -0.1585(2) -0.1327(3) 0.0286(18) Uani 1 1 d . . .
H22A H 0.7023 -0.1434 -0.1480 0.034 Uiso 1 1 calc R . .
H22B H 0.7420 -0.1438 -0.1027 0.034 Uiso 1 1 calc R . .
C23 C 0.7701(3) -0.1196(3) -0.1837(3) 0.035(2) Uani 1 1 d . . .
H23A H 0.7991 -0.1190 -0.1959 0.042 Uiso 1 1 calc R . .
H23B H 0.7721 -0.1021 -0.1541 0.042 Uiso 1 1 calc R . .
C24 C 0.7358(4) -0.1033(3) -0.2232(4) 0.044(2) Uani 1 1 d . . .
C25 C 0.7227(6) -0.0643(4) -0.2211(5) 0.103(7) Uani 1 1 d . . .
H25 H 0.7343 -0.0479 -0.1938 0.123 Uiso 1 1 calc R . .
C26 C 0.6927(9) -0.0493(4) -0.2586(7) 0.164(13) Uani 1 1 d . . .
H26 H 0.6818 -0.0230 -0.2569 0.197 Uiso 1 1 calc R . .
C27 C 0.6785(7) -0.0732(4) -0.2995(6) 0.122(9) Uani 1 1 d . . .
H27 H 0.6605 -0.0628 -0.3279 0.146 Uiso 1 1 calc R . .
C28 C 0.6913(4) -0.1127(3) -0.2977(4) 0.047(3) Uani 1 1 d . . .
C29 C 0.6748(3) -0.1412(3) -0.3385(3) 0.0293(18) Uani 1 1 d . . .
C210 C 0.8022(3) -0.1792(3) -0.1451(3) 0.0335(19) Uani 1 1 d . . .
H21C H 0.7957 -0.2052 -0.1308 0.040 Uiso 1 1 calc R . .
H21D H 0.8165 -0.1620 -0.1178 0.040 Uiso 1 1 calc R . .
C211 C 0.8335(3) -0.1849(3) -0.1838(3) 0.038(2) Uani 1 1 d . . .
C212 C 0.8780(3) -0.1924(4) -0.1701(4) 0.061(3) Uani 1 1 d . . .
H212 H 0.8897 -0.1954 -0.1359 0.074 Uiso 1 1 calc R . .
C213 C 0.9056(4) -0.1956(5) -0.2064(4) 0.074(4) Uani 1 1 d . . .
H213 H 0.9362 -0.2009 -0.1975 0.089 Uiso 1 1 calc R . .
C214 C 0.8879(3) -0.1910(4) -0.2555(4) 0.060(3) Uani 1 1 d . . .
H214 H 0.9063 -0.1914 -0.2809 0.073 Uiso 1 1 calc R . .
C215 C 0.8427(3) -0.1857(3) -0.2673(3) 0.037(2) Uani 1 1 d . . .
C216 C 0.8198(3) -0.1804(3) -0.3202(3) 0.036(2) Uani 1 1 d . . .
N25 N 0.6675(2) -0.12500(19) 0.0210(2) 0.0233(14) Uani 1 1 d . . .
N26 N 0.6430(2) -0.0539(2) -0.0216(3) 0.0272(15) Uani 1 1 d . . .
N27 N 0.6459(2) -0.1064(2) 0.1148(2) 0.0277(15) Uani 1 1 d . . .
O25 O 0.56418(18) -0.02758(18) -0.0072(2) 0.0339(14) Uani 1 1 d . . .
O26 O 0.55975(19) 0.01270(18) -0.0730(2) 0.0358(14) Uani 1 1 d . . .
O27 O 0.57523(19) -0.0613(2) 0.1155(2) 0.0364(14) Uani 1 1 d . . .
O28 O 0.5930(3) -0.0471(3) 0.1966(3) 0.080(3) Uani 1 1 d . . .
C217 C 0.6874(3) -0.1794(2) -0.0368(3) 0.0244(16) Uani 1 1 d . . .
H21E H 0.7170 -0.1669 -0.0337 0.029 Uiso 1 1 calc R . .
H21F H 0.6890 -0.2019 -0.0132 0.029 Uiso 1 1 calc R . .
C218 C 0.6534(2) -0.1489(2) -0.0239(3) 0.0260(17) Uani 1 1 d . . .
H21G H 0.6462 -0.1307 -0.0525 0.031 Uiso 1 1 calc R . .
H21H H 0.6259 -0.1632 -0.0193 0.031 Uiso 1 1 calc R . .
C219 C 0.7027(3) -0.0968(2) 0.0129(3) 0.0295(18) Uani 1 1 d . . .
H21I H 0.7267 -0.1113 -0.0005 0.035 Uiso 1 1 calc R . .
H21J H 0.7154 -0.0849 0.0452 0.035 Uiso 1 1 calc R . .
C220 C 0.6857(3) -0.0645(3) -0.0224(3) 0.0287(18) Uani 1 1 d . . .
C221 C 0.7126(3) -0.0446(3) -0.0519(3) 0.036(2) Uani 1 1 d . . .
H221 H 0.7423 -0.0527 -0.0524 0.044 Uiso 1 1 calc R . .
C222 C 0.6951(3) -0.0130(3) -0.0801(4) 0.045(2) Uani 1 1 d . . .
H222 H 0.7128 0.0010 -0.1004 0.054 Uiso 1 1 calc R . .
C223 C 0.6518(3) -0.0014(3) -0.0789(4) 0.043(2) Uani 1 1 d . . .
H223 H 0.6394 0.0206 -0.0980 0.052 Uiso 1 1 calc R . .
C224 C 0.6273(3) -0.0224(3) -0.0493(3) 0.0326(19) Uani 1 1 d . . .
C225 C 0.5801(3) -0.0115(3) -0.0431(3) 0.034(2) Uani 1 1 d . . .
C226 C 0.6826(3) -0.1507(2) 0.0644(3) 0.0283(18) Uani 1 1 d . . .
H22C H 0.7131 -0.1599 0.0625 0.034 Uiso 1 1 calc R . .
H22D H 0.6633 -0.1744 0.0633 0.034 Uiso 1 1 calc R . .
C227 C 0.6816(3) -0.1290(3) 0.1125(3) 0.0286(18) Uani 1 1 d . . .
C228 C 0.7155(3) -0.1329(3) 0.1525(3) 0.040(2) Uani 1 1 d . . .
H228 H 0.7412 -0.1481 0.1496 0.048 Uiso 1 1 calc R . .
C229 C 0.7105(3) -0.1138(4) 0.1967(4) 0.052(3) Uani 1 1 d . . .
H229 H 0.7328 -0.1163 0.2247 0.063 Uiso 1 1 calc R . .
C230 C 0.6729(4) -0.0912(3) 0.2003(3) 0.052(3) Uani 1 1 d . . .
H230 H 0.6688 -0.0784 0.2305 0.062 Uiso 1 1 calc R . .
C231 C 0.6415(3) -0.0879(3) 0.1577(3) 0.035(2) Uani 1 1 d . . .
C232 C 0.6007(3) -0.0631(3) 0.1564(3) 0.044(2) Uani 1 1 d . . .
N28 N 0.5774(2) -0.2650(2) -0.0771(2) 0.0269(15) Uani 1 1 d . . .
N29 N 0.5251(2) -0.3249(2) -0.0603(3) 0.0293(15) Uani 1 1 d . . .
N210 N 0.4964(2) -0.22596(19) -0.0943(2) 0.0222(13) Uani 1 1 d . . .
O29 O 0.44650(18) -0.29910(17) -0.0488(2) 0.0290(12) Uani 1 1 d . . .
O210 O 0.4147(2) -0.35860(18) -0.0656(2) 0.0384(15) Uani 1 1 d . . .
O211 O 0.45404(17) -0.21020(15) -0.01623(19) 0.0238(11) Uani 1 1 d . . .
O212 O 0.42651(17) -0.15485(15) -0.0518(2) 0.0261(12) Uani 1 1 d . . .
C233 C 0.6498(3) -0.2335(2) -0.0914(3) 0.0287(18) Uani 1 1 d . . .
H23C H 0.6697 -0.2542 -0.0749 0.034 Uiso 1 1 calc R . .
H23D H 0.6414 -0.2415 -0.1266 0.034 Uiso 1 1 calc R . .
C234 C 0.6080(3) -0.2317(2) -0.0662(3) 0.0260(17) Uani 1 1 d . . .
H23E H 0.6171 -0.2304 -0.0297 0.031 Uiso 1 1 calc R . .
H23F H 0.5921 -0.2067 -0.0765 0.031 Uiso 1 1 calc R . .
C235 C 0.5992(3) -0.3033(2) -0.0692(3) 0.0296(18) Uani 1 1 d . . .
H23G H 0.6187 -0.3032 -0.0367 0.035 Uiso 1 1 calc R . .
H23H H 0.6177 -0.3082 -0.0957 0.035 Uiso 1 1 calc R . .
C236 C 0.5650(3) -0.3362(3) -0.0696(3) 0.035(2) Uani 1 1 d . . .
C237 C 0.5755(3) -0.3756(3) -0.0768(4) 0.049(3) Uani 1 1 d . . .
H237 H 0.6048 -0.3830 -0.0808 0.059 Uiso 1 1 calc R . .
C238 C 0.5427(4) -0.4039(3) -0.0782(5) 0.066(4) Uani 1 1 d . . .
H238 H 0.5494 -0.4311 -0.0828 0.079 Uiso 1 1 calc R . .
C239 C 0.4997(3) -0.3925(3) -0.0727(4) 0.047(3) Uani 1 1 d . . .
H239 H 0.4764 -0.4115 -0.0746 0.056 Uiso 1 1 calc R . .
C240 C 0.4921(3) -0.3528(3) -0.0644(4) 0.039(2) Uani 1 1 d . . .
C241 C 0.4472(3) -0.3357(2) -0.0608(3) 0.0324(19) Uani 1 1 d . . .
C242 C 0.5537(3) -0.2627(2) -0.1291(3) 0.0268(17) Uani 1 1 d . . .
H24A H 0.5751 -0.2558 -0.1520 0.032 Uiso 1 1 calc R . .
H24B H 0.5409 -0.2890 -0.1390 0.032 Uiso 1 1 calc R . .
C243 C 0.5178(3) -0.2326(2) -0.1340(3) 0.0278(18) Uani 1 1 d . . .
C244 C 0.5061(3) -0.2128(3) -0.1793(3) 0.0313(19) Uani 1 1 d . . .
H244 H 0.5222 -0.2176 -0.2063 0.038 Uiso 1 1 calc R . .
C245 C 0.4717(3) -0.1866(3) -0.1848(3) 0.037(2) Uani 1 1 d . . .
H245 H 0.4626 -0.1742 -0.2160 0.045 Uiso 1 1 calc R . .
C246 C 0.4498(3) -0.1782(3) -0.1441(3) 0.0303(18) Uani 1 1 d . . .
H246 H 0.4259 -0.1599 -0.1468 0.036 Uiso 1 1 calc R . .
C247 C 0.4645(2) -0.1978(2) -0.0991(3) 0.0231(16) Uani 1 1 d . . .
C248 C 0.4467(2) -0.1870(2) -0.0525(3) 0.0237(17) 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'
Cl Cl 0.1484 0.1585 '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
O22 Tb1 O212 82.7(2) 2_654 . ?
O22 Tb1 O11 109.9(2) 2_654 . ?
O212 Tb1 O11 151.64(19) . . ?
O22 Tb1 O13 146.9(2) 2_654 . ?
O212 Tb1 O13 78.44(19) . . ?
O11 Tb1 O13 77.85(19) . . ?
O22 Tb1 OWA 77.8(2) 2_654 . ?
O212 Tb1 OWA 83.8(2) . . ?
O11 Tb1 OWA 74.7(2) . . ?
O13 Tb1 OWA 73.4(2) . . ?
O22 Tb1 N14 137.1(2) 2_654 . ?
O212 Tb1 N14 80.3(2) . . ?
O11 Tb1 N14 103.6(2) . . ?
O13 Tb1 N14 65.6(2) . . ?
OWA Tb1 N14 138.1(2) . . ?
O22 Tb1 N13 76.6(2) 2_654 . ?
O212 Tb1 N13 143.9(2) . . ?
O11 Tb1 N13 64.4(2) . . ?
O13 Tb1 N13 132.3(2) . . ?
OWA Tb1 N13 119.4(3) . . ?
N14 Tb1 N13 95.1(2) . . ?
O22 Tb1 N12 76.6(2) 2_654 . ?
O212 Tb1 N12 85.0(2) . . ?
O11 Tb1 N12 122.1(2) . . ?
O13 Tb1 N12 127.8(2) . . ?
OWA Tb1 N12 153.1(2) . . ?
N14 Tb1 N12 62.9(2) . . ?
N13 Tb1 N12 61.7(2) . . ?
O112 Tb2 O25 140.7(2) . . ?
O112 Tb2 O14 76.1(2) . . ?
O25 Tb2 O14 72.8(2) . . ?
O112 Tb2 O27 96.0(2) . . ?
O25 Tb2 O27 93.9(2) . . ?
O14 Tb2 O27 67.6(2) . . ?
O112 Tb2 OWB 74.8(3) . . ?
O25 Tb2 OWB 75.1(3) . . ?
O14 Tb2 OWB 76.7(2) . . ?
O27 Tb2 OWB 144.3(2) . . ?
O112 Tb2 O12 138.92(19) . 5_655 ?
O25 Tb2 O12 80.1(2) . 5_655 ?
O14 Tb2 O12 127.31(19) . 5_655 ?
O27 Tb2 O12 70.3(2) . 5_655 ?
OWB Tb2 O12 137.6(3) . 5_655 ?
O112 Tb2 N26 128.3(2) . . ?
O25 Tb2 N26 65.0(2) . . ?
O14 Tb2 N26 133.4(2) . . ?
O27 Tb2 N26 132.0(2) . . ?
OWB Tb2 N26 74.4(3) . . ?
O12 Tb2 N26 64.0(2) 5_655 . ?
O112 Tb2 N27 73.0(2) . . ?
O25 Tb2 N27 144.1(2) . . ?
O14 Tb2 N27 118.6(2) . . ?
O27 Tb2 N27 64.6(2) . . ?
OWB Tb2 N27 138.9(3) . . ?
O12 Tb2 N27 66.1(2) 5_655 . ?
N26 Tb2 N27 107.2(2) . . ?
O112 Tb2 N25 73.48(19) . . ?
O25 Tb2 N25 126.41(19) . . ?
O14 Tb2 N25 146.77(19) . . ?
O27 Tb2 N25 128.5(2) . . ?
OWB Tb2 N25 82.7(2) . . ?
O12 Tb2 N25 85.20(18) 5_655 . ?
N26 Tb2 N25 62.3(2) . . ?
N27 Tb2 N25 64.2(2) . . ?
O29 Tb3 O211 82.77(19) . . ?
O29 Tb3 O19 129.5(2) . . ?
O211 Tb3 O19 145.8(2) . . ?
O29 Tb3 O111 151.7(2) . . ?
O211 Tb3 O111 74.61(19) . . ?
O19 Tb3 O111 77.0(2) . . ?
O29 Tb3 N210 80.91(19) . . ?
O211 Tb3 N210 64.90(18) . . ?
O19 Tb3 N210 124.2(2) . . ?
O111 Tb3 N210 74.22(19) . . ?
O29 Tb3 N19 75.6(2) . . ?
O211 Tb3 N19 127.3(2) . . ?
O19 Tb3 N19 63.2(2) . . ?
O111 Tb3 N19 132.0(2) . . ?
N210 Tb3 N19 151.0(2) . . ?
O29 Tb3 N29 62.9(2) . . ?
O211 Tb3 N29 137.45(19) . . ?
O19 Tb3 N29 75.8(2) . . ?
O111 Tb3 N29 126.4(2) . . ?
N210 Tb3 N29 84.5(2) . . ?
N19 Tb3 N29 69.8(2) . . ?
O29 Tb3 N110 124.3(2) . . ?
O211 Tb3 N110 71.35(19) . . ?
O19 Tb3 N110 79.2(2) . . ?
O111 Tb3 N110 64.0(2) . . ?
N210 Tb3 N110 125.6(2) . . ?
N19 Tb3 N110 82.3(2) . . ?
N29 Tb3 N110 148.7(2) . . ?
O29 Tb3 N18 65.95(19) . . ?
O211 Tb3 N18 71.14(18) . . ?
O19 Tb3 N18 108.36(19) . . ?
O111 Tb3 N18 120.20(19) . . ?
N210 Tb3 N18 127.40(19) . . ?
N19 Tb3 N18 56.2(2) . . ?
N29 Tb3 N18 111.9(2) . . ?
N110 Tb3 N18 59.29(19) . . ?
O29 Tb3 N28 105.80(19) . . ?
O211 Tb3 N28 119.48(17) . . ?
O19 Tb3 N28 67.99(19) . . ?
O111 Tb3 N28 72.22(19) . . ?
N210 Tb3 N28 58.11(18) . . ?
N19 Tb3 N28 112.6(2) . . ?
N29 Tb3 N28 55.0(2) . . ?
N110 Tb3 N28 129.88(18) . . ?
N18 Tb3 N28 166.64(19) . . ?
O17 Tb4 O23 147.2(2) . 2_654 ?
O17 Tb4 O21 78.60(18) . 2_654 ?
O23 Tb4 O21 74.75(19) 2_654 2_654 ?
O17 Tb4 O15 79.58(19) . . ?
O23 Tb4 O15 131.34(19) 2_654 . ?
O21 Tb4 O15 151.36(18) 2_654 . ?
O17 Tb4 N17 64.92(19) . . ?
O23 Tb4 N17 122.60(19) 2_654 . ?
O21 Tb4 N17 72.35(18) 2_654 . ?
O15 Tb4 N17 81.70(19) . . ?
O17 Tb4 N24 125.2(2) . 2_654 ?
O23 Tb4 N24 63.7(2) 2_654 2_654 ?
O21 Tb4 N24 130.2(2) 2_654 2_654 ?
O15 Tb4 N24 78.0(2) . 2_654 ?
N17 Tb4 N24 154.5(2) . 2_654 ?
O17 Tb4 N23 71.9(2) . 2_654 ?
O23 Tb4 N23 79.4(2) 2_654 2_654 ?
O21 Tb4 N23 64.2(2) 2_654 2_654 ?
O15 Tb4 N23 125.0(2) . 2_654 ?
N17 Tb4 N23 123.1(2) . 2_654 ?
N24 Tb4 N23 81.6(2) 2_654 2_654 ?
O17 Tb4 N16 135.5(2) . . ?
O23 Tb4 N16 76.9(2) 2_654 . ?
O21 Tb4 N16 127.22(19) 2_654 . ?
O15 Tb4 N16 61.6(2) . . ?
N17 Tb4 N16 87.4(2) . . ?
N24 Tb4 N16 69.5(2) 2_654 . ?
N23 Tb4 N16 148.5(2) 2_654 . ?
O17 Tb4 N15 122.42(18) . . ?
O23 Tb4 N15 66.34(19) 2_654 . ?
O21 Tb4 N15 72.09(17) 2_654 . ?
O15 Tb4 N15 105.06(18) . . ?
N17 Tb4 N15 59.41(18) . . ?
N24 Tb4 N15 111.52(19) 2_654 . ?
N23 Tb4 N15 130.0(2) 2_654 . ?
N16 Tb4 N15 55.88(19) . . ?
O17 Tb4 N22 69.67(18) . 2_654 ?
O23 Tb4 N22 108.50(19) 2_654 2_654 ?
O21 Tb4 N22 120.65(18) 2_654 2_654 ?
O15 Tb4 N22 67.45(18) . 2_654 ?
N17 Tb4 N22 128.64(18) . 2_654 ?
N24 Tb4 N22 55.58(19) 2_654 2_654 ?
N23 Tb4 N22 58.8(2) 2_654 2_654 ?
N16 Tb4 N22 110.2(2) . 2_654 ?
N15 Tb4 N22 165.47(18) . 2_654 ?
C117 N11 C133 113.5(6) . . ?
C117 N11 C11 113.9(7) . . ?
C133 N11 C11 114.0(6) . . ?
C12 N12 C110 113.1(7) . . ?
C12 N12 C13 112.4(7) . . ?
C110 N12 C13 108.8(7) . . ?
C12 N12 Tb1 103.2(4) . . ?
C110 N12 Tb1 110.5(5) . . ?
C13 N12 Tb1 108.7(5) . . ?
C18 N13 C14 118.2(7) . . ?
C18 N13 Tb1 119.0(5) . . ?
C14 N13 Tb1 122.4(6) . . ?
C115 N14 C111 118.5(8) . . ?
C115 N14 Tb1 116.6(5) . . ?
C111 N14 Tb1 124.8(6) . . ?
C19 O11 Tb1 127.8(5) . . ?
C19 O12 Tb2 133.9(5) . 5_655 ?
C116 O13 Tb1 122.8(5) . . ?
C116 O14 Tb2 157.8(6) . . ?
N11 C11 C12 114.4(6) . . ?
N11 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N11 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
N12 C12 C11 115.8(6) . . ?
N12 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
N12 C12 H12B 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 N12 110.4(7) . . ?
C14 C13 H13A 109.6 . . ?
N12 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
N12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
N13 C14 C15 121.6(9) . . ?
N13 C14 C13 115.6(8) . . ?
C15 C14 C13 122.9(9) . . ?
C16 C15 C14 118.7(10) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.3(10) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 117.3(9) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
N13 C18 C17 123.9(8) . . ?
N13 C18 C19 113.3(7) . . ?
C17 C18 C19 122.8(8) . . ?
O12 C19 O11 126.8(8) . . ?
O12 C19 C18 118.4(7) . . ?
O11 C19 C18 114.8(7) . . ?
N12 C110 C111 110.4(7) . . ?
N12 C110 H11C 109.6 . . ?
C111 C110 H11C 109.6 . . ?
N12 C110 H11D 109.6 . . ?
C111 C110 H11D 109.6 . . ?
H11C C110 H11D 108.1 . . ?
N14 C111 C112 122.9(8) . . ?
N14 C111 C110 115.1(8) . . ?
C112 C111 C110 122.0(8) . . ?
C111 C112 C113 118.0(9) . . ?
C111 C112 H112 121.0 . . ?
C113 C112 H112 121.0 . . ?
C114 C113 C112 120.0(10) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 118.0(9) . . ?
C113 C114 H114 121.0 . . ?
C115 C114 H114 121.0 . . ?
N14 C115 C114 122.6(8) . . ?
N14 C115 C116 115.6(7) . . ?
C114 C115 C116 121.7(7) . . ?
O14 C116 O13 125.9(8) . . ?
O14 C116 C115 118.0(8) . . ?
O13 C116 C115 116.1(7) . . ?
C126 N15 C119 110.2(6) . . ?
C126 N15 C118 111.1(6) . . ?
C119 N15 C118 111.0(6) . . ?
C126 N15 Tb4 104.7(4) . . ?
C119 N15 Tb4 107.7(4) . . ?
C118 N15 Tb4 111.9(4) . . ?
C124 N16 C120 117.6(7) . . ?
C124 N16 Tb4 113.8(5) . . ?
C120 N16 Tb4 125.8(5) . . ?
C127 N17 C131 116.9(7) . . ?
C127 N17 Tb4 127.7(5) . . ?
C131 N17 Tb4 115.0(5) . . ?
C125 O15 Tb4 125.3(5) . . ?
C132 O17 Tb4 127.9(5) . . ?
N11 C117 C118 118.5(6) . . ?
N11 C117 H11E 107.7 . . ?
C118 C117 H11E 107.7 . . ?
N11 C117 H11F 107.7 . . ?
C118 C117 H11F 107.7 . . ?
H11E C117 H11F 107.1 . . ?
N15 C118 C117 115.1(6) . . ?
N15 C118 H11G 108.5 . . ?
C117 C118 H11G 108.5 . . ?
N15 C118 H11H 108.5 . . ?
C117 C118 H11H 108.5 . . ?
H11G C118 H11H 107.5 . . ?
N15 C119 C120 111.5(7) . . ?
N15 C119 H11I 109.3 . . ?
C120 C119 H11I 109.3 . . ?
N15 C119 H11J 109.3 . . ?
C120 C119 H11J 109.3 . . ?
H11I C119 H11J 108.0 . . ?
N16 C120 C121 122.1(8) . . ?
N16 C120 C119 115.6(7) . . ?
C121 C120 C119 122.3(8) . . ?
C120 C121 C122 119.6(8) . . ?
C120 C121 H121 120.2 . . ?
C122 C121 H121 120.2 . . ?
C121 C122 C123 118.9(8) . . ?
C121 C122 H122 120.6 . . ?
C123 C122 H122 120.6 . . ?
C124 C123 C122 118.2(8) . . ?
C124 C123 H123 120.9 . . ?
C122 C123 H123 120.9 . . ?
N16 C124 C123 123.4(8) . . ?
N16 C124 C125 113.9(7) . . ?
C123 C124 C125 122.5(8) . . ?
O16 C125 O15 125.9(8) . . ?
O16 C125 C124 119.8(7) . . ?
O15 C125 C124 114.2(7) . . ?
N15 C126 C127 111.4(6) . . ?
N15 C126 H12C 109.3 . . ?
C127 C126 H12C 109.3 . . ?
N15 C126 H12D 109.3 . . ?
C127 C126 H12D 109.3 . . ?
H12C C126 H12D 108.0 . . ?
N17 C127 C128 123.6(8) . . ?
N17 C127 C126 115.8(7) . . ?
C128 C127 C126 120.5(7) . . ?
C127 C128 C129 118.6(8) . . ?
C127 C128 H128 120.7 . . ?
C129 C128 H128 120.7 . . ?
C130 C129 C128 119.2(9) . . ?
C130 C129 H129 120.4 . . ?
C128 C129 H129 120.4 . . ?
C129 C130 C131 118.3(8) . . ?
C129 C130 H130 120.9 . . ?
C131 C130 H130 120.9 . . ?
N17 C131 C130 123.3(7) . . ?
N17 C131 C132 115.7(7) . . ?
C130 C131 C132 120.9(7) . . ?
O18 C132 O17 126.1(7) . . ?
O18 C132 C131 118.0(7) . . ?
O17 C132 C131 115.9(6) . . ?
C142 N18 C135 105.9(6) . . ?
C142 N18 C134 107.5(7) . . ?
C135 N18 C134 110.9(6) . . ?
C142 N18 Tb3 107.2(5) . . ?
C135 N18 Tb3 106.4(5) . . ?
C134 N18 Tb3 118.2(5) . . ?
C140 N19 C136 116.9(8) . . ?
C140 N19 Tb3 113.5(6) . . ?
C136 N19 Tb3 127.4(6) . . ?
C143 N110 C147 117.0(7) . . ?
C143 N110 Tb3 127.7(6) . . ?
C147 N110 Tb3 115.2(5) . . ?
C141 O19 Tb3 124.2(5) . . ?
C148 O111 Tb3 126.9(5) . . ?
C148 O112 Tb2 153.5(5) . . ?
N11 C133 C134 110.1(7) . . ?
N11 C133 H13C 109.6 . . ?
C134 C133 H13C 109.6 . . ?
N11 C133 H13D 109.6 . . ?
C134 C133 H13D 109.6 . . ?
H13C C133 H13D 108.2 . . ?
N18 C134 C133 116.1(7) . . ?
N18 C134 H13E 108.3 . . ?
C133 C134 H13E 108.3 . . ?
N18 C134 H13F 108.3 . . ?
C133 C134 H13F 108.3 . . ?
H13E C134 H13F 107.4 . . ?
N18 C135 C136 111.3(7) . . ?
N18 C135 H13G 109.4 . . ?
C136 C135 H13G 109.4 . . ?
N18 C135 H13H 109.4 . . ?
C136 C135 H13H 109.4 . . ?
H13G C135 H13H 108.0 . . ?
N19 C136 C137 122.2(9) . . ?
N19 C136 C135 116.1(8) . . ?
C137 C136 C135 121.6(8) . . ?
C138 C137 C136 118.8(10) . . ?
C138 C137 H137 120.6 . . ?
C136 C137 H137 120.6 . . ?
C137 C138 C139 120.5(10) . . ?
C137 C138 H138 119.8 . . ?
C139 C138 H138 119.8 . . ?
C138 C139 C140 117.2(10) . . ?
C138 C139 H139 121.4 . . ?
C140 C139 H139 121.4 . . ?
N19 C140 C139 124.1(9) . . ?
N19 C140 C141 114.9(8) . . ?
C139 C140 C141 120.9(9) . . ?
O110 C141 O19 125.1(9) . . ?
O110 C141 C140 120.3(9) . . ?
O19 C141 C140 114.5(8) . . ?
N18 C142 C143 113.8(7) . . ?
N18 C142 H14A 108.8 . . ?
C143 C142 H14A 108.8 . . ?
N18 C142 H14B 108.8 . . ?
C143 C142 H14B 108.8 . . ?
H14A C142 H14B 107.7 . . ?
N110 C143 C144 122.7(8) . . ?
N110 C143 C142 117.6(8) . . ?
C144 C143 C142 119.6(8) . . ?
C145 C144 C143 120.0(8) . . ?
C145 C144 H144 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C145 C146 117.5(9) . . ?
C144 C145 H145 121.2 . . ?
C146 C145 H145 121.2 . . ?
C147 C146 C145 119.4(9) . . ?
C147 C146 H146 120.3 . . ?
C145 C146 H146 120.3 . . ?
N110 C147 C146 123.1(8) . . ?
N110 C147 C148 116.2(7) . . ?
C146 C147 C148 120.7(7) . . ?
O112 C148 O111 125.4(8) . . ?
O112 C148 C147 117.0(7) . . ?
O111 C148 C147 117.6(7) . . ?
C21 N21 C233 108.7(6) . . ?
C21 N21 C217 112.2(6) . . ?
C233 N21 C217 112.7(6) . . ?
C21 N21 H21 103(7) . . ?
C233 N21 H21 109(7) . . ?
C217 N21 H21 111(7) . . ?
C210 N22 C23 109.3(7) . . ?
C210 N22 C22 110.3(6) . . ?
C23 N22 C22 107.8(6) . . ?
C210 N22 Tb4 106.0(5) . 2_654 ?
C23 N22 Tb4 104.8(4) . 2_654 ?
C22 N22 Tb4 118.4(5) . 2_654 ?
C24 N23 C28 116.5(8) . . ?
C24 N23 Tb4 128.6(6) . 2_654 ?
C28 N23 Tb4 114.3(5) . 2_654 ?
C215 N24 C211 117.7(7) . . ?
C215 N24 Tb4 113.3(5) . 2_654 ?
C211 N24 Tb4 125.8(6) . 2_654 ?
C29 O21 Tb4 126.7(5) . 2_654 ?
C29 O22 Tb1 173.9(6) . 2_654 ?
C216 O23 Tb4 125.3(5) . 2_654 ?
N21 C21 C22 109.8(6) . . ?
N21 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N21 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
N22 C22 C21 113.2(6) . . ?
N22 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
N22 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N22 C23 C24 113.5(7) . . ?
N22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N23 C24 C25 123.6(10) . . ?
N23 C24 C23 116.4(8) . . ?
C25 C24 C23 119.9(9) . . ?
C26 C25 C24 119.3(11) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 118.9(13) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 118.3(12) . . ?
C28 C27 H27 120.9 . . ?
C26 C27 H27 120.9 . . ?
N23 C28 C27 123.0(9) . . ?
N23 C28 C29 115.2(8) . . ?
C27 C28 C29 121.7(9) . . ?
O21 C29 O22 124.1(7) . . ?
O21 C29 C28 118.4(7) . . ?
O22 C29 C28 117.4(8) . . ?
N22 C210 C211 109.7(7) . . ?
N22 C210 H21C 109.7 . . ?
C211 C210 H21C 109.7 . . ?
N22 C210 H21D 109.7 . . ?
C211 C210 H21D 109.7 . . ?
H21C C210 H21D 108.2 . . ?
N24 C211 C212 121.1(8) . . ?
N24 C211 C210 117.1(7) . . ?
C212 C211 C210 121.7(8) . . ?
C211 C212 C213 119.7(10) . . ?
C211 C212 H212 120.1 . . ?
C213 C212 H212 120.1 . . ?
C214 C213 C212 119.0(10) . . ?
C214 C213 H213 120.5 . . ?
C212 C213 H213 120.5 . . ?
C213 C214 C215 118.8(10) . . ?
C213 C214 H214 120.6 . . ?
C215 C214 H214 120.6 . . ?
N24 C215 C214 123.0(9) . . ?
N24 C215 C216 113.9(7) . . ?
C214 C215 C216 123.1(8) . . ?
O24 C216 O23 125.4(8) . . ?
O24 C216 C215 118.3(8) . . ?
O23 C216 C215 116.3(7) . . ?
C218 N25 C219 111.4(6) . . ?
C218 N25 C226 111.1(6) . . ?
C219 N25 C226 110.1(6) . . ?
C218 N25 Tb2 105.4(4) . . ?
C219 N25 Tb2 109.3(5) . . ?
C226 N25 Tb2 109.5(4) . . ?
C224 N26 C220 117.8(7) . . ?
C224 N26 Tb2 118.4(5) . . ?
C220 N26 Tb2 123.4(5) . . ?
C227 N27 C231 119.1(7) . . ?
C227 N27 Tb2 122.6(5) . . ?
C231 N27 Tb2 116.8(6) . . ?
C225 O25 Tb2 124.6(5) . . ?
C232 O27 Tb2 123.9(6) . . ?
N21 C217 C218 110.0(6) . . ?
N21 C217 H21E 109.7 . . ?
C218 C217 H21E 109.7 . . ?
N21 C217 H21F 109.7 . . ?
C218 C217 H21F 109.7 . . ?
H21E C217 H21F 108.2 . . ?
N25 C218 C217 115.1(6) . . ?
N25 C218 H21G 108.5 . . ?
C217 C218 H21G 108.5 . . ?
N25 C218 H21H 108.5 . . ?
C217 C218 H21H 108.5 . . ?
H21G C218 H21H 107.5 . . ?
N25 C219 C220 111.6(7) . . ?
N25 C219 H21I 109.3 . . ?
C220 C219 H21I 109.3 . . ?
N25 C219 H21J 109.3 . . ?
C220 C219 H21J 109.3 . . ?
H21I C219 H21J 108.0 . . ?
N26 C220 C221 121.9(8) . . ?
N26 C220 C219 115.5(7) . . ?
C221 C220 C219 122.4(7) . . ?
C222 C221 C220 118.5(8) . . ?
C222 C221 H221 120.8 . . ?
C220 C221 H221 120.8 . . ?
C221 C222 C223 120.2(8) . . ?
C221 C222 H222 119.9 . . ?
C223 C222 H222 119.9 . . ?
C224 C223 C222 118.1(9) . . ?
C224 C223 H223 120.9 . . ?
C222 C223 H223 120.9 . . ?
N26 C224 C223 123.6(8) . . ?
N26 C224 C225 113.4(7) . . ?
C223 C224 C225 123.0(8) . . ?
O26 C225 O25 124.4(8) . . ?
O26 C225 C224 118.6(8) . . ?
O25 C225 C224 117.0(8) . . ?
N25 C226 C227 111.5(7) . . ?
N25 C226 H22C 109.3 . . ?
C227 C226 H22C 109.3 . . ?
N25 C226 H22D 109.3 . . ?
C227 C226 H22D 109.3 . . ?
H22C C226 H22D 108.0 . . ?
N27 C227 C228 122.3(7) . . ?
N27 C227 C226 115.8(7) . . ?
C228 C227 C226 121.9(8) . . ?
C229 C228 C227 118.0(9) . . ?
C229 C228 H228 121.0 . . ?
C227 C228 H228 121.0 . . ?
C228 C229 C230 120.5(9) . . ?
C228 C229 H229 119.8 . . ?
C230 C229 H229 119.8 . . ?
C229 C230 C231 117.3(8) . . ?
C229 C230 H230 121.3 . . ?
C231 C230 H230 121.3 . . ?
N27 C231 C230 122.7(8) . . ?
N27 C231 C232 115.0(8) . . ?
C230 C231 C232 122.3(8) . . ?
O27 C232 O28 124.6(9) . . ?
O27 C232 C231 117.1(8) . . ?
O28 C232 C231 118.2(9) . . ?
C235 N28 C234 112.4(6) . . ?
C235 N28 C242 109.8(6) . . ?
C234 N28 C242 111.2(6) . . ?
C235 N28 Tb3 106.4(5) . . ?
C234 N28 Tb3 110.1(4) . . ?
C242 N28 Tb3 106.7(4) . . ?
C236 N29 C240 117.9(7) . . ?
C236 N29 Tb3 126.9(5) . . ?
C240 N29 Tb3 112.2(6) . . ?
C247 N210 C243 117.4(7) . . ?
C247 N210 Tb3 114.1(5) . . ?
C243 N210 Tb3 128.4(5) . . ?
C241 O29 Tb3 125.8(5) . . ?
C248 O211 Tb3 125.4(5) . . ?
C248 O212 Tb1 174.7(5) . . ?
N21 C233 C234 113.0(6) . . ?
N21 C233 H23C 109.0 . . ?
C234 C233 H23C 109.0 . . ?
N21 C233 H23D 109.0 . . ?
C234 C233 H23D 109.0 . . ?
H23C C233 H23D 107.8 . . ?
N28 C234 C233 115.3(6) . . ?
N28 C234 H23E 108.5 . . ?
C233 C234 H23E 108.5 . . ?
N28 C234 H23F 108.5 . . ?
C233 C234 H23F 108.5 . . ?
H23E C234 H23F 107.5 . . ?
N28 C235 C236 110.2(7) . . ?
N28 C235 H23G 109.6 . . ?
C236 C235 H23G 109.6 . . ?
N28 C235 H23H 109.6 . . ?
C236 C235 H23H 109.6 . . ?
H23G C235 H23H 108.1 . . ?
N29 C236 C237 122.4(9) . . ?
N29 C236 C235 115.7(7) . . ?
C237 C236 C235 121.8(8) . . ?
C238 C237 C236 119.0(10) . . ?
C238 C237 H237 120.5 . . ?
C236 C237 H237 120.5 . . ?
C237 C238 C239 119.9(9) . . ?
C237 C238 H238 120.1 . . ?
C239 C238 H238 120.1 . . ?
C240 C239 C238 117.7(9) . . ?
C240 C239 H239 121.1 . . ?
C238 C239 H239 121.1 . . ?
N29 C240 C239 122.6(9) . . ?
N29 C240 C241 113.4(7) . . ?
C239 C240 C241 124.0(8) . . ?
O210 C241 O29 125.5(8) . . ?
O210 C241 C240 118.3(8) . . ?
O29 C241 C240 115.9(7) . . ?
C243 C242 N28 111.9(6) . . ?
C243 C242 H24A 109.2 . . ?
N28 C242 H24A 109.2 . . ?
C243 C242 H24B 109.2 . . ?
N28 C242 H24B 109.2 . . ?
H24A C242 H24B 107.9 . . ?
N210 C243 C244 121.8(7) . . ?
N210 C243 C242 118.3(7) . . ?
C244 C243 C242 119.8(7) . . ?
C245 C244 C243 120.0(8) . . ?
C245 C244 H244 120.0 . . ?
C243 C244 H244 120.0 . . ?
C244 C245 C246 119.5(8) . . ?
C244 C245 H245 120.3 . . ?
C246 C245 H245 120.3 . . ?
C245 C246 C247 117.5(8) . . ?
C245 C246 H246 121.2 . . ?
C247 C246 H246 121.2 . . ?
N210 C247 C246 123.4(7) . . ?
N210 C247 C248 115.7(7) . . ?
C246 C247 C248 120.9(7) . . ?
O212 C248 O211 124.3(7) . . ?
O212 C248 C247 117.7(7) . . ?
O211 C248 C247 118.0(7) . . ?
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 O22 2.270(6) 2_654 ?
Tb1 O212 2.287(5) . ?
Tb1 O11 2.335(6) . ?
Tb1 O13 2.366(5) . ?
Tb1 OWA 2.412(7) . ?
Tb1 N14 2.515(7) . ?
Tb1 N13 2.544(7) . ?
Tb1 N12 2.677(7) . ?
Tb2 O112 2.351(5) . ?
Tb2 O25 2.377(6) . ?
Tb2 O14 2.378(5) . ?
Tb2 O27 2.399(6) . ?
Tb2 OWB 2.408(7) . ?
Tb2 O12 2.475(5) 5_655 ?
Tb2 N26 2.540(6) . ?
Tb2 N27 2.540(7) . ?
Tb2 N25 2.705(6) . ?
Tb3 O29 2.348(5) . ?
Tb3 O211 2.370(5) . ?
Tb3 O19 2.370(6) . ?
Tb3 O111 2.406(6) . ?
Tb3 N210 2.619(6) . ?
Tb3 N19 2.625(7) . ?
Tb3 N29 2.635(7) . ?
Tb3 N110 2.651(7) . ?
Tb3 N18 3.036(7) . ?
Tb3 N28 3.053(7) . ?
Tb4 O17 2.329(5) . ?
Tb4 O23 2.364(5) 2_654 ?
Tb4 O21 2.376(5) 2_654 ?
Tb4 O15 2.381(5) . ?
Tb4 N17 2.598(6) . ?
Tb4 N24 2.614(7) 2_654 ?
Tb4 N23 2.649(7) 2_654 ?
Tb4 N16 2.650(7) . ?
Tb4 N15 3.004(6) . ?
Tb4 N22 3.080(7) 2_654 ?
N11 C117 1.460(10) . ?
N11 C133 1.481(10) . ?
N11 C11 1.486(11) . ?
N12 C12 1.469(11) . ?
N12 C110 1.488(11) . ?
N12 C13 1.494(11) . ?
N13 C18 1.334(11) . ?
N13 C14 1.348(11) . ?
N14 C115 1.332(10) . ?
N14 C111 1.342(11) . ?
O11 C19 1.288(10) . ?
O12 C19 1.231(10) . ?
O12 Tb2 2.475(5) 5_655 ?
O13 C116 1.273(10) . ?
O14 C116 1.242(10) . ?
C11 C12 1.553(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.487(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.387(14) . ?
C15 C16 1.365(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.365(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.528(11) . ?
C110 C111 1.510(12) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.368(14) . ?
C112 C113 1.402(15) . ?
C112 H112 0.9500 . ?
C113 C114 1.364(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.397(13) . ?
C114 H114 0.9500 . ?
C115 C116 1.503(11) . ?
N15 C126 1.467(10) . ?
N15 C119 1.473(10) . ?
N15 C118 1.488(9) . ?
N16 C124 1.351(11) . ?
N16 C120 1.355(11) . ?
N17 C127 1.344(10) . ?
N17 C131 1.351(10) . ?
O15 C125 1.300(10) . ?
O16 C125 1.231(10) . ?
O17 C132 1.265(9) . ?
O18 C132 1.240(9) . ?
C117 C118 1.548(10) . ?
C117 H11E 0.9900 . ?
C117 H11F 0.9900 . ?
C118 H11G 0.9900 . ?
C118 H11H 0.9900 . ?
C119 C120 1.506(12) . ?
C119 H11I 0.9900 . ?
C119 H11J 0.9900 . ?
C120 C121 1.385(12) . ?
C121 C122 1.387(14) . ?
C121 H121 0.9500 . ?
C122 C123 1.391(14) . ?
C122 H122 0.9500 . ?
C123 C124 1.386(12) . ?
C123 H123 0.9500 . ?
C124 C125 1.506(12) . ?
C126 C127 1.503(11) . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C127 C128 1.378(12) . ?
C128 C129 1.394(13) . ?
C128 H128 0.9500 . ?
C129 C130 1.376(13) . ?
C129 H129 0.9500 . ?
C130 C131 1.399(12) . ?
C130 H130 0.9500 . ?
C131 C132 1.514(11) . ?
N18 C142 1.476(11) . ?
N18 C135 1.481(11) . ?
N18 C134 1.482(11) . ?
N19 C140 1.349(12) . ?
N19 C136 1.359(12) . ?
N110 C143 1.346(11) . ?
N110 C147 1.355(10) . ?
O19 C141 1.303(11) . ?
O110 C141 1.234(11) . ?
O111 C148 1.259(10) . ?
O112 C148 1.253(10) . ?
C133 C134 1.530(11) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C135 C136 1.496(13) . ?
C135 H13G 0.9900 . ?
C135 H13H 0.9900 . ?
C136 C137 1.389(13) . ?
C137 C138 1.377(16) . ?
C137 H137 0.9500 . ?
C138 C139 1.379(17) . ?
C138 H138 0.9500 . ?
C139 C140 1.391(14) . ?
C139 H139 0.9500 . ?
C140 C141 1.519(13) . ?
C142 C143 1.507(12) . ?
C142 H14A 0.9900 . ?
C142 H14B 0.9900 . ?
C143 C144 1.393(13) . ?
C144 C145 1.385(14) . ?
C144 H144 0.9500 . ?
C145 C146 1.396(13) . ?
C145 H145 0.9500 . ?
C146 C147 1.386(12) . ?
C146 H146 0.9500 . ?
C147 C148 1.503(11) . ?
N21 C21 1.504(10) . ?
N21 C233 1.513(11) . ?
N21 C217 1.518(10) . ?
N21 H21 1.01(13) . ?
N22 C210 1.469(11) . ?
N22 C23 1.481(11) . ?
N22 C22 1.486(10) . ?
N22 Tb4 3.080(7) 2_654 ?
N23 C24 1.338(11) . ?
N23 C28 1.359(12) . ?
N23 Tb4 2.650(7) 2_654 ?
N24 C215 1.348(11) . ?
N24 C211 1.365(11) . ?
N24 Tb4 2.614(7) 2_654 ?
O21 C29 1.240(10) . ?
O21 Tb4 2.376(5) 2_654 ?
O22 C29 1.263(10) . ?
O22 Tb1 2.270(6) 2_654 ?
O23 C216 1.269(10) . ?
O23 Tb4 2.364(5) 2_654 ?
O24 C216 1.249(10) . ?
C21 C22 1.516(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.491(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.378(16) . ?
C25 C26 1.366(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.496(12) . ?
C210 C211 1.526(12) . ?
C210 H21C 0.9900 . ?
C210 H21D 0.9900 . ?
C211 C212 1.382(14) . ?
C212 C213 1.388(15) . ?
C212 H212 0.9500 . ?
C213 C214 1.374(17) . ?
C213 H213 0.9500 . ?
C214 C215 1.381(14) . ?
C214 H214 0.9500 . ?
C215 C216 1.518(13) . ?
N25 C218 1.472(10) . ?
N25 C219 1.473(10) . ?
N25 C226 1.480(10) . ?
N26 C224 1.347(11) . ?
N26 C220 1.354(10) . ?
N27 C227 1.338(11) . ?
N27 C231 1.342(11) . ?
O25 C225 1.269(11) . ?
O26 C225 1.251(11) . ?
O27 C232 1.262(11) . ?
O28 C232 1.268(11) . ?
C217 C218 1.535(10) . ?
C217 H21E 0.9900 . ?
C217 H21F 0.9900 . ?
C218 H21G 0.9900 . ?
C218 H21H 0.9900 . ?
C219 C220 1.493(12) . ?
C219 H21I 0.9900 . ?
C219 H21J 0.9900 . ?
C220 C221 1.397(12) . ?
C221 C222 1.374(14) . ?
C221 H221 0.9500 . ?
C222 C223 1.384(14) . ?
C222 H222 0.9500 . ?
C223 C224 1.370(13) . ?
C223 H223 0.9500 . ?
C224 C225 1.518(12) . ?
C226 C227 1.499(11) . ?
C226 H22C 0.9900 . ?
C226 H22D 0.9900 . ?
C227 C228 1.397(12) . ?
C228 C229 1.386(14) . ?
C228 H228 0.9500 . ?
C229 C230 1.392(15) . ?
C229 H229 0.9500 . ?
C230 C231 1.398(13) . ?
C230 H230 0.9500 . ?
C231 C232 1.496(13) . ?
N28 C235 1.454(10) . ?
N28 C234 1.464(10) . ?
N28 C242 1.493(10) . ?
N29 C236 1.334(11) . ?
N29 C240 1.371(11) . ?
N210 C247 1.351(10) . ?
N210 C243 1.357(10) . ?
O29 C241 1.274(10) . ?
O210 C241 1.250(10) . ?
O211 C248 1.251(9) . ?
O212 C248 1.247(9) . ?
C233 C234 1.530(11) . ?
C233 H23C 0.9900 . ?
C233 H23D 0.9900 . ?
C234 H23E 0.9900 . ?
C234 H23F 0.9900 . ?
C235 C236 1.522(12) . ?
C235 H23G 0.9900 . ?
C235 H23H 0.9900 . ?
C236 C237 1.383(13) . ?
C237 C238 1.377(15) . ?
C237 H237 0.9500 . ?
C238 C239 1.397(15) . ?
C238 H238 0.9500 . ?
C239 C240 1.378(13) . ?
C239 H239 0.9500 . ?
C240 C241 1.503(13) . ?
C242 C243 1.483(11) . ?
C242 H24A 0.9900 . ?
C242 H24B 0.9900 . ?
C243 C244 1.398(12) . ?
C244 C245 1.363(12) . ?
C244 H244 0.9500 . ?
C245 C246 1.397(12) . ?
C245 H245 0.9500 . ?
C246 C247 1.404(11) . ?
C246 H246 0.9500 . ?
C247 C248 1.490(11) . ?
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
N21 H21 OW3 1.01(13) 1.75(13) 2.743(10) 168(11) 5_655
