#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/73/7107348.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_7107348
loop_
_publ_author_name
'Christopher D. Jones'
'Jin Chong Tan'
'Gareth O. Lloyd'
_publ_section_title
;
 Supramolecular isomerism of a metallocyclic dipyridyldiamide ligand metal
 halide system generating isostructural (Hg, Co and Zn) porous materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              2110
_journal_paper_doi               10.1039/c2cc16691g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C120 H177.82 Cl0.68 N10.5 O26.82 Tb6'
_chemical_formula_weight         3174.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 129.074(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.0676(7)
_cell_length_b                   27.8648(8)
_cell_length_c                   15.1771(5)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.89
_cell_measurement_theta_min      2.68
_cell_volume                     7573.5(5)
_computing_cell_refinement       'Bruker SAINT v7.68a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.68a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            130205
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         36.74
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_T_max  0.70
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3175
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       ,
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         14527
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1070P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                10969
_reflns_number_total             14527
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2cc16691g.txt
_cod_data_source_block           twin4
_cod_original_cell_volume        7573.5(4)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C120 H177.82 Cl0.68 N10.50 O26.82 Tb6'
_cod_database_code               7107348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Tb1 Tb 0.5000 0.438387(8) 0.5000 0.02614(6) Uani 1 2 d S . .
Tb2 Tb 0.33607(3) 0.5000 0.41346(6) 0.03203(13) Uani 0.56 2 d SPU . 1
Tb3 Tb 0.46598(4) 0.5000 0.26454(5) 0.03151(13) Uani 0.56 2 d SPU . 1
O1 O 0.3912(4) 0.5000 0.3232(6) 0.0352(14) Uani 0.56 2 d SP . 1
O2 O 0.4602(4) 0.5000 0.5457(5) 0.0320(13) Uani 0.56 2 d SP . 1
O3 O 0.4007(8) 0.5000 0.6057(12) 0.034(3) Uani 0.30 2 d SP . 1
Cl1 Cl 0.3761(3) 0.5000 0.6403(4) 0.0315(9) Uani 0.14 2 d SP . 1
C11" C 0.2814(3) 0.5000 0.1483(5) 0.075(2) Uani 0.28 1 d P A 1
H11" H 0.2349 0.5000 0.0737 0.112 Uiso 0.28 1 calc PR A 1
O11 O 0.3292(4) 0.5000 0.1341(6) 0.0403(16) Uani 0.28 1 d P A 1
O12 O 0.2658(4) 0.5000 0.2072(6) 0.0331(13) Uani 0.28 1 d P A 1
Tb2' Tb 0.32826(4) 0.5000 0.37120(7) 0.03268(17) Uani 0.44 2 d SPU . 2
Tb3' Tb 0.43939(4) 0.5000 0.24815(7) 0.03519(19) Uani 0.44 2 d SPU . 2
O1' O 0.4298(4) 0.5000 0.3851(7) 0.0264(14) Uani 0.44 2 d SP . 2
O2' O 0.4373(4) 0.5000 0.5702(7) 0.0290(15) Uani 0.44 2 d SP . 2
O3' O 0.3274(5) 0.5000 0.2211(8) 0.035(2) Uani 0.18 1 d P B 2
Cl1' Cl 0.2814(3) 0.5000 0.1483(5) 0.075(2) Uani 0.10 1 d P C 2
C21' C 0.3761(3) 0.5000 0.6403(4) 0.0315(9) Uani 0.22 1 d P D 2
H21' H 0.3499 0.5000 0.6696 0.047 Uiso 0.22 1 calc PR D 2
O21' O 0.4398(5) 0.5000 0.7205(7) 0.0325(16) Uani 0.44 2 d SP . 2
O22' O 0.3292(4) 0.5000 0.5403(7) 0.0304(15) Uani 0.22 1 d P D 2
O5 O 0.37902(13) 0.41945(9) 0.4234(2) 0.0291(5) Uani 1 1 d . . .
C1 C 0.35421(18) 0.37480(13) 0.4070(3) 0.0302(6) Uani 1 1 d . . .
C2 C 0.36078(17) 0.34880(13) 0.4931(3) 0.0310(6) Uani 1 1 d . . .
C3 C 0.3336(2) 0.30205(15) 0.4724(3) 0.0364(7) Uani 1 1 d . . .
H3A H 0.3380 0.2854 0.5310 0.044 Uiso 1 1 calc R . .
C4 C 0.30010(19) 0.27859(14) 0.3694(3) 0.0362(7) Uani 1 1 d . . .
C5 C 0.29517(19) 0.30453(14) 0.2867(3) 0.0345(7) Uani 1 1 d . . .
H5A H 0.2718 0.2899 0.2149 0.041 Uiso 1 1 calc R . .
C6 C 0.32275(17) 0.35061(13) 0.3040(3) 0.0301(6) Uani 1 1 d . . .
C7 C 0.32421(17) 0.37373(13) 0.2136(3) 0.0298(6) Uani 1 1 d . . .
H7A H 0.2761 0.3679 0.1372 0.036 Uiso 1 1 calc R . .
H7B H 0.3312 0.4088 0.2260 0.036 Uiso 1 1 calc R . .
C8 C 0.38829(17) 0.35230(13) 0.2207(3) 0.0310(6) Uani 1 1 d . . .
C9 C 0.37932(19) 0.30764(14) 0.1712(3) 0.0346(7) Uani 1 1 d . . .
H9A H 0.3314 0.2930 0.1258 0.042 Uiso 1 1 calc R . .
C10 C 0.4379(2) 0.28389(15) 0.1861(3) 0.0388(8) Uani 1 1 d . . .
C11 C 0.5076(2) 0.30578(15) 0.2558(3) 0.0364(8) Uani 1 1 d . . .
H11A H 0.5491 0.2895 0.2702 0.044 Uiso 1 1 calc R . .
C12 C 0.51934(18) 0.35065(14) 0.3057(3) 0.0306(6) Uani 1 1 d . . .
C13 C 0.45817(18) 0.37553(14) 0.2837(3) 0.0320(7) Uani 1 1 d . . .
O6 O 0.46708(13) 0.41961(9) 0.3258(2) 0.0298(5) Uani 1 1 d . . .
C14 C 0.59825(18) 0.37005(14) 0.3883(3) 0.0324(7) Uani 1 1 d . . .
H14A H 0.5965 0.4054 0.3923 0.039 Uiso 1 1 calc R . .
H14B H 0.6261 0.3622 0.3604 0.039 Uiso 1 1 calc R . .
C15 C 0.2692(2) 0.22741(15) 0.3457(4) 0.0426(9) Uani 1 1 d . . .
C16 C 0.1833(2) 0.23032(19) 0.2739(4) 0.0510(11) Uani 1 1 d . . .
H16A H 0.1711 0.2487 0.3154 0.076 Uiso 1 1 calc R . .
H16B H 0.1627 0.1978 0.2592 0.076 Uiso 1 1 calc R . .
H16C H 0.1617 0.2463 0.2016 0.076 Uiso 1 1 calc R . .
C17 C 0.3000(3) 0.20003(18) 0.4557(5) 0.0560(13) Uani 1 1 d . . .
H17A H 0.3544 0.1975 0.5031 0.084 Uiso 1 1 calc R . .
H17B H 0.2781 0.1678 0.4366 0.084 Uiso 1 1 calc R . .
H17C H 0.2870 0.2174 0.4973 0.084 Uiso 1 1 calc R . .
C18 C 0.2880(3) 0.19824(19) 0.2810(6) 0.0596(13) Uani 1 1 d . . .
H18A H 0.3424 0.1960 0.3266 0.089 Uiso 1 1 calc R . .
H18B H 0.2668 0.2141 0.2088 0.089 Uiso 1 1 calc R . .
H18C H 0.2669 0.1659 0.2662 0.089 Uiso 1 1 calc R . .
C19 C 0.4285(2) 0.23443(18) 0.1352(4) 0.0495(12) Uani 1 1 d . . .
C20 C 0.4726(4) 0.1975(2) 0.2285(6) 0.078(2) Uani 1 1 d . . .
H20A H 0.4543 0.1963 0.2719 0.117 Uiso 1 1 calc R . .
H20B H 0.5255 0.2063 0.2791 0.117 Uiso 1 1 calc R . .
H20C H 0.4664 0.1659 0.1951 0.117 Uiso 1 1 calc R . .
C21 C 0.3476(3) 0.2181(2) 0.0538(5) 0.0666(18) Uani 1 1 d . . .
H21A H 0.3270 0.2168 0.0940 0.100 Uiso 1 1 calc R . .
H21B H 0.3450 0.1861 0.0246 0.100 Uiso 1 1 calc R . .
H21C H 0.3185 0.2407 -0.0095 0.100 Uiso 1 1 calc R . .
C22 C 0.4592(4) 0.2356(3) 0.0700(6) 0.0739(19) Uani 1 1 d . . .
H22A H 0.4317 0.2596 0.0092 0.111 Uiso 1 1 calc R . .
H22B H 0.4530 0.2039 0.0370 0.111 Uiso 1 1 calc R . .
H22C H 0.5123 0.2440 0.1221 0.111 Uiso 1 1 calc R . .
C2S C 0.5000 0.2778(3) 0.5000 0.0448(17) Uani 0.38 1 d P E 1
C1S C 0.5000 0.2267(5) 0.5000 0.060(3) Uani 0.38 1 d P E 1
N1S N 0.5000 0.1835(4) 0.5000 0.085(3) Uani 0.38 1 d P E 1
O1W O 0.5000 0.3432(8) 0.5000 0.049(4) Uiso 0.25 2 d SP . 2
O31 O 0.4413(5) 0.4489(3) 0.1189(7) 0.0539(17) Uiso 0.50 1 d PDU F 1
C31 C 0.4247(6) 0.4554(6) 0.0191(11) 0.098(4) Uiso 0.50 1 d PDU F 1
H31 H 0.4244 0.4868 -0.0055 0.117 Uiso 0.50 1 calc PR F 1
N31 N 0.4076(6) 0.4161(5) -0.0501(11) 0.107(4) Uiso 0.50 1 d PDU F 1
C32 C 0.3907(10) 0.4268(8) -0.1556(15) 0.122(7) Uiso 0.50 1 d PDU F 1
C33 C 0.4075(11) 0.3652(6) -0.0133(16) 0.092(5) Uiso 0.50 1 d PDU F 1
O31' O 0.4062(6) 0.4478(3) 0.0959(8) 0.069(2) Uiso 0.50 1 d PDU G 2
C31' C 0.4680(10) 0.4303(7) 0.1133(15) 0.126(5) Uiso 0.50 1 d PDU G 2
H31' H 0.5169 0.4427 0.1684 0.151 Uiso 0.50 1 calc PR G 2
N31' N 0.4503(13) 0.3904(7) 0.0374(17) 0.168(6) Uiso 0.50 1 d PDU G 2
C32' C 0.3720(14) 0.3787(10) -0.038(2) 0.148(8) Uiso 0.50 1 d PDU G 2
C33' C 0.5156(17) 0.3692(11) 0.052(2) 0.209(10) Uiso 0.50 1 d PDU . 2
O41 O 0.2356(4) 0.4485(3) 0.3544(6) 0.0479(14) Uiso 0.50 1 d PDU H 1
C41 C 0.1890(6) 0.4290(4) 0.2493(10) 0.066(3) Uiso 0.50 1 d PDU H 1
H41 H 0.1869 0.4406 0.1885 0.099 Uiso 0.50 1 calc PR H 1
N41 N 0.1457(4) 0.3923(3) 0.2351(7) 0.0517(18) Uiso 0.50 1 d PDU H 1
C42 C 0.0951(8) 0.3685(6) 0.1299(13) 0.096(5) Uiso 0.50 1 d PDU H 1
C43 C 0.1481(11) 0.3726(7) 0.3319(16) 0.106(5) Uiso 0.50 1 d PDU H 1
O41' O 0.2271(5) 0.4476(3) 0.3038(8) 0.0625(19) Uiso 0.50 1 d PDU I 2
C41' C 0.1809(8) 0.4415(7) 0.3237(13) 0.119(4) Uiso 0.50 1 d PDU I 2
H41' H 0.1756 0.4682 0.3572 0.179 Uiso 0.50 1 calc PR I 2
N41' N 0.1366(9) 0.4009(7) 0.3032(13) 0.150(5) Uiso 0.50 1 d PDU I 2
C42' C 0.1405(13) 0.3602(8) 0.2549(19) 0.119(6) Uiso 0.50 1 d PDU I 2
C43' C 0.0898(17) 0.4097(14) 0.341(3) 0.250(15) Uiso 0.50 1 d PDU I 2
O51 O 0.0818(18) 0.4292(12) -0.086(3) 0.153(13) Uiso 0.25 1 d PD . .
C51 C 0.1431(18) 0.4256(9) -0.070(3) 0.113(12) Uiso 0.25 1 d PD . .
H51 H 0.1851 0.4284 0.0078 0.169 Uiso 0.25 1 calc PR . .
N51 N 0.1646(13) 0.4188(7) -0.137(2) 0.105(9) Uiso 0.25 1 d PD . .
C52 C 0.2400(13) 0.4166(11) -0.086(2) 0.080(8) Uiso 0.25 1 d PD . .
C53 C 0.1023(19) 0.4136(19) -0.265(2) 0.131(16) Uiso 0.25 1 d PD . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N -0.0031 0.0040
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O -0.0041 0.0074
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Cl Cl 0.1408 0.1896
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Tb Tb -0.3012 4.8273
'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
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
O1 Tb1 O1 105.02(17) . 5_666
O1 Tb1 O2 62.5(2) . .
O1 Tb1 O2 62.2(2) . 5_666
O1 Tb1 O2 62.2(2) 5_666 .
O1 Tb1 O2 62.5(2) 5_666 5_666
O1 Tb1 O1' 12.33(15) . .
O1 Tb1 O1' 92.70(19) . 5_666
O1 Tb1 O1' 92.70(19) 5_666 .
O1 Tb1 O1' 12.33(15) 5_666 5_666
O1 Tb1 O2' 68.4(2) . .
O1 Tb1 O2' 68.6(2) 5_666 .
O1 Tb1 O5 65.90(14) . .
O1 Tb1 O5 133.35(16) . 2_656
O1 Tb1 O5 65.90(14) 5_666 2_656
O1 Tb1 O5 133.35(16) 5_666 .
O1 Tb1 O6 66.08(14) . .
O1 Tb1 O6 132.99(16) . 2_656
O1 Tb1 O6 66.09(14) 5_666 2_656
O1 Tb1 O6 132.99(16) 5_666 .
O1 Tb1 O1W 127.49(9) . .
O1 Tb1 O1W 127.49(9) 5_666 .
O2 Tb1 O2 80.7(3) . 5_666
O2 Tb1 O1' 54.7(2) . .
O2 Tb1 O1' 54.1(2) . 5_666
O2 Tb1 O1' 54.1(2) 5_666 .
O2 Tb1 O1' 54.7(2) 5_666 5_666
O2 Tb1 O2' 12.61(16) . .
O2 Tb1 O2' 93.3(2) 5_666 .
O2 Tb1 O5 74.41(17) . .
O2 Tb1 O5 128.10(17) . 2_656
O2 Tb1 O5 74.41(17) 5_666 2_656
O2 Tb1 O5 128.11(17) 5_666 .
O2 Tb1 O6 128.53(17) . .
O2 Tb1 O6 73.94(17) . 2_656
O2 Tb1 O6 128.53(17) 5_666 2_656
O2 Tb1 O6 73.94(17) 5_666 .
O2 Tb1 O1W 139.66(16) . .
O2 Tb1 O1W 139.66(16) 5_666 .
O1' Tb1 O1' 80.4(3) . 5_666
O1' Tb1 O2' 62.8(2) . .
O1' Tb1 O2' 62.4(2) 5_666 .
O1' Tb1 O5 74.50(18) . .
O1' Tb1 O5 128.1(2) . 2_656
O1' Tb1 O5 74.50(18) 5_666 2_656
O1' Tb1 O5 128.1(2) 5_666 .
O1' Tb1 O6 74.2(2) . .
O1' Tb1 O6 128.2(2) . 2_656
O1' Tb1 O6 74.2(2) 5_666 2_656
O1' Tb1 O6 128.2(2) 5_666 .
O1' Tb1 O1W 139.81(15) . .
O1' Tb1 O1W 139.81(15) 5_666 .
O2' Tb1 O5 65.69(15) . .
O2' Tb1 O5 133.40(16) . 2_656
O2' Tb1 O6 133.48(17) . .
O2' Tb1 O6 65.52(16) . 2_656
O2' Tb1 O1W 127.05(11) . .
O5 Tb1 O5 153.58(13) . 2_656
O5 Tb1 O6 87.18(9) . .
O5 Tb1 O6 87.19(9) 2_656 2_656
O5 Tb1 O6 86.86(9) 2_656 .
O5 Tb1 O6 86.86(9) . 2_656
O5 Tb1 O1W 76.79(6) . .
O5 Tb1 O1W 76.79(6) 2_656 .
O6 Tb1 O6 153.74(13) . 2_656
O6 Tb1 O1W 76.87(7) . .
O6 Tb1 O1W 76.87(7) 2_656 .
Tb1 Tb2 Tb1 57.573(12) . 5_666
Tb1 Tb2 O1 52.12(13) . .
Tb1 Tb2 O1 52.12(13) 5_666 .
Tb1 Tb2 O2 37.55(12) . .
Tb1 Tb2 O2 37.55(12) 5_666 .
Tb1 Tb2 O3 81.0(3) . .
Tb1 Tb2 O3 81.0(3) 5_666 .
Tb1 Tb2 Cl1 95.23(9) . .
Tb1 Tb2 Cl1 95.23(9) 5_666 .
Tb1 Tb2 O12 99.47(13) . .
Tb1 Tb2 O12 99.47(13) 5_666 .
Tb1 Tb2 O5 39.89(6) . .
Tb1 Tb2 O5 97.25(6) . 6_565
Tb1 Tb2 O5 39.89(6) 5_666 6_565
Tb1 Tb2 O5 97.25(6) 5_666 .
Tb1 Tb2 O41 113.93(17) . .
Tb1 Tb2 O41 171.27(17) 5_666 .
Tb1 Tb2 O41' 159.6(2) . 6_565
Tb1 Tb2 O41' 111.2(2) 5_666 6_565
O1 Tb2 O2 70.8(3) . .
O1 Tb2 O3 125.3(3) . .
O1 Tb2 Cl1 141.50(19) . .
O1 Tb2 O12 55.3(2) . .
O1 Tb2 O5 71.96(7) . .
O1 Tb2 O5 71.96(7) . 6_565
O1 Tb2 O41 122.1(2) . .
O1 Tb2 O41' 107.5(3) . 6_565
O2 Tb2 O3 54.5(4) . .
O2 Tb2 Cl1 70.7(2) . .
O2 Tb2 O12 126.0(3) . .
O2 Tb2 O5 72.61(7) . .
O2 Tb2 O5 72.60(7) . 6_565
O2 Tb2 O41 137.3(2) . .
O2 Tb2 O41' 143.1(2) . 6_565
O3 Tb2 Cl1 16.2(3) . .
O3 Tb2 O12 179.5(3) . .
O3 Tb2 O5 90.48(12) . .
O3 Tb2 O5 90.48(12) . 6_565
O3 Tb2 O41 100.2(3) . .
O3 Tb2 O41' 115.6(3) . 6_565
Cl1 Tb2 O12 163.21(18) . .
Cl1 Tb2 O5 96.46(7) . .
Cl1 Tb2 O5 96.46(7) . 6_565
Cl1 Tb2 O41 87.3(2) . .
Cl1 Tb2 O41' 103.1(2) . 6_565
O12 Tb2 O5 89.72(8) . .
O12 Tb2 O5 89.72(8) . 6_565
O12 Tb2 O41 79.4(2) . .
O12 Tb2 O41' 64.0(2) . 6_565
O5 Tb2 O5 136.16(12) . 6_565
O5 Tb2 O41 74.14(18) . .
O5 Tb2 O41 148.16(18) 6_565 .
O5 Tb2 O41' 72.1(2) 6_565 6_565
O5 Tb2 O41' 143.5(2) . 6_565
O41 Tb2 O41' 76.2(2) . 6_565
Tb1 Tb3 Tb1 57.359(12) . 5_666
Tb1 Tb3 O1 51.90(13) . .
Tb1 Tb3 O1 51.90(13) 5_666 .
Tb1 Tb3 O2 37.33(13) . 5_666
Tb1 Tb3 O2 37.33(12) 5_666 5_666
Tb1 Tb3 O3 79.6(3) . 5_666
Tb1 Tb3 O3 79.6(3) 5_666 5_666
Tb1 Tb3 Cl1 94.90(9) . 5_666
Tb1 Tb3 Cl1 94.89(9) 5_666 5_666
Tb1 Tb3 O11 99.62(15) . .
Tb1 Tb3 O11 99.62(15) 5_666 .
Tb1 Tb3 O6 39.56(6) . .
Tb1 Tb3 O6 96.76(6) . 6_565
Tb1 Tb3 O6 96.76(6) 5_666 .
Tb1 Tb3 O6 39.56(6) 5_666 6_565
Tb1 Tb3 O31 114.5(2) . .
Tb1 Tb3 O31 171.7(2) 5_666 .
Tb1 Tb3 O31' 160.8(3) . 6_565
Tb1 Tb3 O31' 112.3(2) 5_666 6_565
O1 Tb3 O2 70.3(3) . 5_666
O1 Tb3 O3 123.4(3) . 5_666
O1 Tb3 Cl1 140.88(19) . 5_666
O1 Tb3 O11 55.7(2) . .
O1 Tb3 O6 72.04(7) . .
O1 Tb3 O6 72.04(7) . 6_565
O1 Tb3 O31 122.7(2) . .
O1 Tb3 O31' 108.9(3) . 6_565
O2 Tb3 O3 53.1(4) 5_666 5_666
O2 Tb3 Cl1 70.6(2) 5_666 5_666
O2 Tb3 O11 126.0(3) 5_666 .
O2 Tb3 O6 71.95(8) 5_666 .
O2 Tb3 O6 71.95(8) 5_666 6_565
O2 Tb3 O31 137.6(2) 5_666 .
O2 Tb3 O31' 143.8(2) 5_666 6_565
O3 Tb3 Cl1 17.5(3) 5_666 5_666
O3 Tb3 O11 179.1(3) 5_666 .
O3 Tb3 O6 89.27(13) 5_666 .
O3 Tb3 O6 89.27(13) 5_666 6_565
O3 Tb3 O31 101.3(3) 5_666 .
O3 Tb3 O31' 116.2(3) 5_666 6_565
Cl1 Tb3 O11 163.4(2) 5_666 .
Cl1 Tb3 O6 95.82(7) 5_666 .
Cl1 Tb3 O6 95.81(7) 5_666 6_565
Cl1 Tb3 O31 87.3(2) 5_666 .
Cl1 Tb3 O31' 102.5(3) 5_666 6_565
O11 Tb3 O6 90.38(9) . .
O11 Tb3 O6 90.38(9) . 6_565
O11 Tb3 O31 79.5(3) . .
O11 Tb3 O31' 64.5(3) . 6_565
O6 Tb3 O6 135.58(12) . 6_565
O6 Tb3 O31 75.0(2) . .
O6 Tb3 O31 148.2(2) 6_565 .
O6 Tb3 O31' 143.7(2) . 6_565
O6 Tb3 O31' 73.6(2) 6_565 6_565
O31 Tb3 O31' 74.9(2) . 6_565
Tb1 O1 Tb1 74.98(17) . 5_666
Tb1 O1 Tb2 86.01(19) . .
Tb1 O1 Tb2 86.01(19) 5_666 .
Tb1 O1 Tb3 86.32(19) . .
Tb1 O1 Tb3 86.32(19) 5_666 .
Tb2 O1 Tb3 170.3(3) . .
Tb1 O2 Tb1 99.3(3) . 5_666
Tb1 O2 Tb2 105.3(2) . .
Tb1 O2 Tb2 105.3(2) 5_666 .
Tb1 O2 Tb3 105.6(2) . 5_666
Tb1 O2 Tb3 105.6(2) 5_666 5_666
Tb2 O2 Tb3 131.4(4) . 5_666
Tb2 O3 Tb3 121.0(5) . 5_666
Tb2 Cl1 Tb3 87.28(14) . 5_666
H11" C11" O11 104.6 . .
H11" C11" O12 104.6 . .
O11 C11" O12 150.8(7) . .
Tb3 O11 C11" 133.4(5) . .
Tb2 O12 C11" 135.1(5) . .
Tb1 Tb2' Tb1 57.600(14) . 5_666
Tb1 Tb2' Tb3' 55.929(16) . .
Tb1 Tb2' Tb3' 55.930(16) 5_666 .
Tb1 Tb2' O1' 37.32(13) . .
Tb1 Tb2' O1' 37.32(13) 5_666 .
Tb1 Tb2' O2' 52.76(16) . .
Tb1 Tb2' O2' 52.76(16) 5_666 .
Tb1 Tb2' O3' 81.6(2) . .
Tb1 Tb2' O3' 81.6(2) 5_666 .
Tb1 Tb2' O22' 98.42(15) . .
Tb1 Tb2' O22' 98.42(15) 5_666 .
Tb1 Tb2' O5 39.93(6) . .
Tb1 Tb2' O5 97.24(6) . 6_565
Tb1 Tb2' O5 39.93(6) 5_666 6_565
Tb1 Tb2' O5 97.24(6) 5_666 .
Tb1 Tb2' O41 159.11(18) . 6_565
Tb1 Tb2' O41 111.75(17) 5_666 6_565
Tb1 Tb2' O41' 113.1(2) . .
Tb1 Tb2' O41' 170.2(2) 5_666 .
Tb3' Tb2' O1' 25.4(2) . .
Tb3' Tb2' O2' 96.6(2) . .
Tb3' Tb2' O3' 30.1(2) . .
Tb3' Tb2' O22' 149.88(17) . .
Tb3' Tb2' O5 80.41(6) . .
Tb3' Tb2' O5 80.41(7) . 6_565
Tb3' Tb2' O41 136.32(17) . 6_565
Tb3' Tb2' O41' 122.9(2) . .
O1' Tb2' O2' 71.2(3) . .
O1' Tb2' O3' 55.5(3) . .
O1' Tb2' O22' 124.4(3) . .
O1' Tb2' O5 72.83(8) . .
O1' Tb2' O5 72.83(8) . 6_565
O1' Tb2' O41 144.16(17) . 6_565
O1' Tb2' O41' 137.4(2) . .
O2' Tb2' O3' 126.7(3) . .
O2' Tb2' O22' 53.3(3) . .
O2' Tb2' O5 71.59(7) . .
O2' Tb2' O5 71.59(7) . 6_565
O2' Tb2' O41 106.4(2) . 6_565
O2' Tb2' O41' 120.3(3) . .
O3' Tb2' O22' 180.0(3) . .
O3' Tb2' O5 91.44(11) . .
O3' Tb2' O5 91.44(11) . 6_565
O3' Tb2' O41 116.2(2) . 6_565
O3' Tb2' O41' 100.6(3) . .
O22' Tb2' O5 88.56(9) . .
O22' Tb2' O5 88.56(9) . 6_565
O22' Tb2' O41 63.8(2) . 6_565
O22' Tb2' O41' 79.4(3) . .
O5 Tb2' O5 135.83(12) . 6_565
O5 Tb2' O41 72.66(17) 6_565 6_565
O5 Tb2' O41 141.84(18) . 6_565
O5 Tb2' O41' 73.3(2) . .
O5 Tb2' O41' 148.6(2) 6_565 .
O41 Tb2' O41' 76.0(2) 6_565 .
Tb1 Tb3' Tb1 57.414(16) . 5_666
Tb1 Tb3' Tb2' 55.679(17) . .
Tb1 Tb3' Tb2' 55.679(17) 5_666 .
Tb1 Tb3' O1' 37.16(12) . .
Tb1 Tb3' O1' 37.16(12) 5_666 .
Tb1 Tb3' O2' 52.61(17) . 5_666
Tb1 Tb3' O2' 52.61(17) 5_666 5_666
Tb1 Tb3' O3' 80.3(2) . .
Tb1 Tb3' O3' 80.3(2) 5_666 .
Tb1 Tb3' O21' 99.08(15) . 5_666
Tb1 Tb3' O21' 99.08(15) 5_666 5_666
Tb1 Tb3' O6 39.63(6) . .
Tb1 Tb3' O6 96.79(7) . 6_565
Tb1 Tb3' O6 96.79(7) 5_666 .
Tb1 Tb3' O6 39.62(6) 5_666 6_565
Tb1 Tb3' O31 160.8(2) . 6_565
Tb1 Tb3' O31 112.7(2) 5_666 6_565
Tb1 Tb3' O31' 114.1(2) . .
Tb1 Tb3' O31' 171.4(2) 5_666 .
Tb2' Tb3' O1' 25.31(19) . .
Tb2' Tb3' O2' 96.2(2) . 5_666
Tb2' Tb3' O3' 29.0(2) . .
Tb2' Tb3' O21' 150.37(18) . 5_666
Tb2' Tb3' O6 79.81(7) . .
Tb2' Tb3' O6 79.81(7) . 6_565
Tb2' Tb3' O31 135.5(2) . 6_565
Tb2' Tb3' O31' 122.4(3) . .
O1' Tb3' O2' 70.9(3) . 5_666
O1' Tb3' O3' 54.3(3) . .
O1' Tb3' O21' 125.1(3) . 5_666
O1' Tb3' O6 72.31(8) . .
O1' Tb3' O6 72.31(8) . 6_565
O1' Tb3' O31 144.3(2) . 6_565
O1' Tb3' O31' 137.5(3) . .
O2' Tb3' O3' 125.2(3) 5_666 .
O2' Tb3' O21' 54.2(3) 5_666 5_666
O2' Tb3' O6 71.59(8) 5_666 .
O2' Tb3' O6 71.59(7) 5_666 6_565
O2' Tb3' O31 108.2(3) 5_666 6_565
O2' Tb3' O31' 121.9(3) 5_666 .
O3' Tb3' O21' 179.3(3) . 5_666
O3' Tb3' O6 90.48(11) . .
O3' Tb3' O6 90.49(11) . 6_565
O3' Tb3' O31 115.7(3) . 6_565
O3' Tb3' O31' 100.6(3) . .
O21' Tb3' O6 89.27(9) 5_666 .
O21' Tb3' O6 89.27(9) 5_666 6_565
O21' Tb3' O31 64.8(2) 5_666 6_565
O21' Tb3' O31' 79.9(3) 5_666 .
O6 Tb3' O6 135.28(12) . 6_565
O6 Tb3' O31 142.7(2) . 6_565
O6 Tb3' O31 73.7(2) 6_565 6_565
O6 Tb3' O31' 74.7(2) . .
O6 Tb3' O31' 148.4(2) 6_565 .
O31 Tb3' O31' 74.8(3) 6_565 .
Tb1 O1' Tb1 99.6(3) . 5_666
Tb1 O1' Tb2' 106.0(3) . .
Tb1 O1' Tb2' 106.0(3) 5_666 .
Tb1 O1' Tb3' 106.1(2) . .
Tb1 O1' Tb3' 106.1(2) 5_666 .
Tb2' O1' Tb3' 129.3(4) . .
Tb1 O2' Tb1 74.1(2) . 5_666
Tb1 O2' Tb2' 84.6(2) . .
Tb1 O2' Tb2' 84.6(2) 5_666 .
Tb1 O2' Tb3' 85.2(2) . 5_666
Tb1 O2' Tb3' 85.2(2) 5_666 5_666
Tb2' O2' Tb3' 167.2(4) . 5_666
Tb2' O3' Tb3' 120.9(4) . .
Tb1 O5 Tb2 97.87(9) . .
Tb1 O5 Tb2' 97.74(9) . .
Tb1 O5 C1 123.4(2) . .
Tb2 O5 Tb2' 12.95(2) . .
Tb2 O5 C1 138.4(2) . .
Tb2' O5 C1 138.2(2) . .
O5 C1 C2 121.6(3) . .
O5 C1 C6 121.1(3) . .
C2 C1 C6 117.3(3) . .
C1 C2 C3 120.0(3) . .
C1 C2 C14 121.0(3) . 2_656
C3 C2 C14 118.9(3) . 2_656
C2 C3 H3A 118.6 . .
C2 C3 C4 122.9(4) . .
H3A C3 C4 118.6 . .
C3 C4 C5 116.2(3) . .
C3 C4 C15 123.1(4) . .
C5 C4 C15 120.7(4) . .
C4 C5 H5A 118.5 . .
C4 C5 C6 123.0(4) . .
H5A C5 C6 118.5 . .
C1 C6 C5 120.5(3) . .
C1 C6 C7 120.2(3) . .
C5 C6 C7 119.1(3) . .
C6 C7 H7A 109.7 . .
C6 C7 H7B 109.7 . .
C6 C7 C8 109.7(3) . .
H7A C7 H7B 108.2 . .
H7A C7 C8 109.7 . .
H7B C7 C8 109.7 . .
C7 C8 C9 119.9(3) . .
C7 C8 C13 120.6(3) . .
C9 C8 C13 119.4(3) . .
C8 C9 H9A 118.8 . .
C8 C9 C10 122.4(3) . .
H9A C9 C10 118.8 . .
C9 C10 C11 117.0(3) . .
C9 C10 C19 122.2(3) . .
C11 C10 C19 120.6(3) . .
C10 C11 H11A 118.6 . .
C10 C11 C12 122.8(3) . .
H11A C11 C12 118.6 . .
C11 C12 C13 119.3(3) . .
C11 C12 C14 119.2(3) . .
C13 C12 C14 121.4(3) . .
C8 C13 C12 118.7(3) . .
C8 C13 O6 120.7(3) . .
C12 C13 O6 120.5(3) . .
Tb1 O6 Tb3 98.45(10) . .
Tb1 O6 Tb3' 98.26(10) . .
Tb1 O6 C13 126.6(2) . .
Tb3 O6 Tb3' 11.75(2) . .
Tb3 O6 C13 134.7(2) . .
Tb3' O6 C13 134.5(2) . .
C2 C14 C12 111.4(3) 2_656 .
C2 C14 H14A 109.4 2_656 .
C2 C14 H14B 109.4 2_656 .
C12 C14 H14A 109.4 . .
C12 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C4 C15 C16 108.4(4) . .
C4 C15 C17 112.2(4) . .
C4 C15 C18 111.5(4) . .
C16 C15 C17 107.4(4) . .
C16 C15 C18 109.3(4) . .
C17 C15 C18 107.9(4) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C10 C19 C20 110.1(4) . .
C10 C19 C21 113.1(3) . .
C10 C19 C22 109.2(5) . .
C20 C19 C21 108.2(5) . .
C20 C19 C22 107.9(5) . .
C21 C19 C22 108.1(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C2S C1S N1S 180.000(2) . .
Tb3 O31 C31 135.4(9) . .
O31 C31 H31 120.1 . .
O31 C31 N31 119.8(14) . .
H31 C31 N31 120.1 . .
C31 N31 C32 115.5(14) . .
C31 N31 C33 121.4(13) . .
C32 N31 C33 123.1(14) . .
Tb3' O31' C31' 111.6(11) . .
O31' C31' H31' 123.8 . .
O31' C31' N31' 112.3(15) . .
H31' C31' N31' 123.8 . .
C31' N31' C32' 112.6(16) . .
C31' N31' C33' 115.4(17) . .
C32' N31' C33' 132(2) . .
N31' C33' C33' 95(3) . 2_655
Tb2 O41 C41 123.4(7) . .
O41 C41 H41 121.6 . .
O41 C41 N41 116.9(10) . .
H41 C41 N41 121.6 . .
C41 N41 C42 122.4(11) . .
C41 N41 C43 122.7(11) . .
C42 N41 C43 114.8(12) . .
Tb2' O41' C41' 135.6(11) . .
O41' C41' H41' 115.1 . .
O41' C41' N41' 129.8(17) . .
H41' C41' N41' 115.1 . .
C41' N41' C42' 119.4(16) . .
C41' N41' C43' 111.8(18) . .
C42' N41' C43' 128.9(19) . .
O51 C51 H51 111.5 . .
O51 C51 N51 137(3) . .
H51 C51 N51 111.5 . .
C51 N51 C52 119.8(19) . .
C51 N51 C53 117.3(19) . .
C52 N51 C53 123(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.821(5) .
Tb1 O1 2.821(6) 5_666
Tb1 O2 2.253(5) .
Tb1 O2 2.253(5) 5_666
Tb1 O1' 2.247(5) .
Tb1 O1' 2.247(5) 5_666
Tb1 O2' 2.850(7) .
Tb1 O5 2.308(2) .
Tb1 O5 2.308(2) 2_656
Tb1 O6 2.303(3) .
Tb1 O6 2.303(3) 2_656
Tb1 O1W 2.65(2) .
Tb2 Tb1 3.5653(6) 5_666
Tb2 O1 2.385(7) .
Tb2 O2 2.233(7) .
Tb2 O3 2.292(14) .
Tb2 Cl1 2.950(5) .
Tb2 O12 2.455(7) .
Tb2 O5 2.419(3) .
Tb2 O5 2.419(3) 6_565
Tb2 O41 2.370(7) .
Tb2 O41' 2.438(9) 6_565
Tb3 Tb1 3.5775(6) 5_666
Tb3 O1 2.389(7) .
Tb3 O2 2.238(6) 5_666
Tb3 O3 2.389(14) 5_666
Tb3 Cl1 2.954(5) 5_666
Tb3 O11 2.450(7) .
Tb3 O6 2.420(3) .
Tb3 O6 2.420(3) 6_565
Tb3 O31 2.376(8) .
Tb3 O31' 2.475(10) 6_565
O1 Tb1 2.821(5) 5_666
O2 Tb1 2.253(5) 5_666
O2 Tb3 2.238(6) 5_666
O3 Tb3 2.389(14) 5_666
Cl1 Tb3 2.954(5) 5_666
C11" H11" 0.9500 .
C11" O11 1.248(11) .
C11" O12 1.157(11) .
Tb2' Tb1 3.5638(7) 5_666
Tb2' Tb3' 4.0118(14) .
Tb2' O1' 2.215(8) .
Tb2' O2' 2.423(8) .
Tb2' O3' 2.265(11) .
Tb2' O22' 2.552(9) .
Tb2' O5 2.422(3) .
Tb2' O5 2.422(3) 6_565
Tb2' O41 2.451(7) 6_565
Tb2' O41' 2.370(9) .
Tb3' Tb1 3.5744(9) 5_666
Tb3' O1' 2.225(8) .
Tb3' O2' 2.410(8) 5_666
Tb3' O3' 2.346(11) .
Tb3' O21' 2.514(9) 5_666
Tb3' O6 2.422(3) .
Tb3' O6 2.422(3) 6_565
Tb3' O31 2.446(8) 6_565
Tb3' O31' 2.412(10) .
O1' Tb1 2.247(5) 5_666
O2' Tb1 2.850(7) 5_666
O2' Tb3' 2.410(8) 5_666
O21' Tb3' 2.514(9) 5_666
O5 C1 1.326(4) .
C1 C2 1.416(5) .
C1 C6 1.412(5) .
C2 C3 1.393(5) .
C2 C14 1.530(5) 2_656
C3 H3A 0.9500 .
C3 C4 1.395(6) .
C4 C5 1.390(6) .
C4 C15 1.533(6) .
C5 H5A 0.9500 .
C5 C6 1.383(5) .
C6 C7 1.535(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.534(5) .
C8 C9 1.400(5) .
C8 C13 1.410(5) .
C9 H9A 0.9500 .
C9 C10 1.391(5) .
C10 C11 1.390(5) .
C10 C19 1.527(6) .
C11 H11A 0.9500 .
C11 C12 1.397(5) .
C12 C13 1.410(5) .
C12 C14 1.517(5) .
C13 O6 1.340(4) .
C14 C2 1.530(5) 2_656
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.549(6) .
C15 C17 1.542(7) .
C15 C18 1.534(7) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.511(9) .
C19 C21 1.520(6) .
C19 C22 1.538(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C2S C1S 1.424(16) .
C1S N1S 1.204(17) .
O31 C31 1.321(14) .
C31 H31 0.9500 .
C31 N31 1.391(16) .
N31 C32 1.422(17) .
N31 C33 1.524(19) .
O31' C31' 1.364(15) .
C31' H31' 0.9500 .
C31' N31' 1.463(17) .
N31' C32' 1.439(19) .
N31' C33' 1.50(2) .
C33' C33' 1.24(5) 2_655
O41 C41 1.354(12) .
C41 H41 0.9500 .
C41 N41 1.348(13) .
N41 C42 1.415(16) .
N41 C43 1.536(18) .
O41' C41' 1.290(15) .
C41' H41' 0.9500 .
C41' N41' 1.421(16) .
N41' C42' 1.385(18) .
N41' C43' 1.52(2) .
O51 C51 1.279(17) .
C51 H51 0.9500 .
C51 N51 1.393(18) .
N51 C52 1.388(19) .
N51 C53 1.54(2) .
