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#$Date: 2017-11-18 04:44:15 +0200 (Sat, 18 Nov 2017) $
#$Revision: 203321 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/47/7044793.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_7044793
loop_
_publ_author_name
'Fondo, Matilde'
'Corredoira-Vázquez, Julio'
'Herrera-Lanzós, Antia'
'Garcia-Deibe, Ana M.'
'Sanmartin Matalobos, Jesus'
'Herrera, Juan Manuel'
'Colacio, Enrique'
'Nuñez, Cristina'
_publ_section_title
;
 Improving the SMM and luminescent properties of lanthanide complexes with
 LnO9 cores in the presence of ZnII: an emissive Zn2Dy single ion magnet
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03438E
_journal_year                    2017
_chemical_formula_moiety         'C33 H38 N5 O10 Tb, 2(N O3), C2 H3 N'
_chemical_formula_sum            'C35 H41 N8 O16 Tb'
_chemical_formula_weight         988.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-16 deposited with the CCDC.
2017-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.875(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0065(6)
_cell_length_b                   17.7675(10)
_cell_length_c                   11.8168(8)
_cell_measurement_reflns_used    1968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.685
_cell_measurement_theta_min      2.45
_cell_volume                     1975.8(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_molecular_graphics    'Wingx 2014.1 (Farrugia, 2012)'
_computing_publication_material  'Wingx 2014.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            73699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.781
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+6.5252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4732
_reflns_number_total             5058
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03438e2.cif
_cod_data_source_block           1(Tb)
_cod_database_code               7044793
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.896
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.10342(2) 0.2500 0.39954(2) 0.00918(6) Uani 1 2 d S T P . .
O1W O 0.3326(4) 0.2500 0.5529(3) 0.0184(7) Uani 1 2 d S T P . .
O10 O 0.0733(3) 0.18927(13) 0.5828(2) 0.0209(5) Uani 1 1 d . . . . .
O1 O 0.0329(3) 0.12278(14) 0.3731(2) 0.0319(7) Uani 1 1 d . . . . .
O2 O 0.2611(2) 0.17495(13) 0.3204(2) 0.0202(5) Uani 1 1 d . . . . .
O3 O -0.1388(3) 0.2500 0.3593(3) 0.0349(10) Uani 1 2 d S T P . .
O4 O -0.0048(3) 0.2500 0.1863(3) 0.0191(7) Uani 1 2 d S T P . .
N10 N 0.0714(4) 0.2500 0.6387(3) 0.0158(8) Uani 1 2 d S T P . .
O11 O 0.0666(4) 0.2500 0.7411(3) 0.0239(8) Uani 1 2 d S T P . .
C1 C 0.0368(4) 0.06639(18) 0.3058(3) 0.0218(7) Uani 1 1 d . . . . .
C2 C 0.1355(4) 0.06144(18) 0.2430(3) 0.0187(7) Uani 1 1 d . . . . .
C2A C 0.2446(3) 0.11715(19) 0.2595(3) 0.0199(7) Uani 1 1 d . . . . .
H2A H 0.3109 0.1085 0.2193 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1353(4) -0.00136(19) 0.1711(3) 0.0208(7) Uani 1 1 d . . . . .
H3 H 0.2022 -0.0031 0.1303 0.025 Uiso 1 1 calc R U . . .
C4 C 0.0418(4) -0.06107(19) 0.1569(3) 0.0215(7) Uani 1 1 d . . . . .
C4A C 0.0457(4) -0.1280(2) 0.0792(3) 0.0284(8) Uani 1 1 d . . . . .
H4A1 H -0.0049 -0.1157 -0.0055 0.043 Uiso 1 1 calc R U . . .
H4A2 H -0.0002 -0.1712 0.1025 0.043 Uiso 1 1 calc R U . . .
H4A3 H 0.1446 -0.1406 0.0900 0.043 Uiso 1 1 calc R U . . .
C5 C -0.0522(4) -0.05779(18) 0.2204(3) 0.0215(7) Uani 1 1 d . . . . .
H5 H -0.1161 -0.0985 0.2134 0.026 Uiso 1 1 calc R U . . .
C6 C -0.0565(4) 0.00333(18) 0.2946(3) 0.0210(7) Uani 1 1 d . . . . .
C7 C -0.1536(4) 0.00005(18) 0.3591(3) 0.0210(7) Uani 1 1 d . . . . .
H7 H -0.2122 -0.0433 0.3490 0.025 Uiso 1 1 calc R U . . .
N1 N -0.1671(4) 0.05270(16) 0.4310(3) 0.0246(7) Uani 1 1 d . . . . .
C8 C -0.2707(4) 0.05009(19) 0.4937(3) 0.0233(7) Uani 1 1 d . . . . .
H8A H -0.2213 0.0561 0.5813 0.028 Uiso 1 1 calc R U . . .
H8B H -0.3195 0.0007 0.4797 0.028 Uiso 1 1 calc R U . . .
C9 C -0.3785(4) 0.11233(18) 0.4480(3) 0.0248(8) Uani 1 1 d . . . . .
H9A H -0.4212 0.1091 0.3593 0.030 Uiso 1 1 calc R U . . .
H9B H -0.4555 0.1062 0.4822 0.030 Uiso 1 1 calc R U . . .
N2 N -0.3107(3) 0.18699(15) 0.4824(2) 0.0177(6) Uani 1 1 d . . . . .
H2 H -0.2179 0.1855 0.4681 0.021 Uiso 0.5 1 d R U P . .
C10 C -0.2796(4) 0.20772(18) 0.6110(3) 0.0207(7) Uani 1 1 d . . . . .
H10A H -0.1860 0.1878 0.6618 0.025 Uiso 1 1 calc R U . . .
H10B H -0.3536 0.1878 0.6412 0.025 Uiso 1 1 calc R U . . .
C12 C -0.3933(4) 0.2500 0.4108(4) 0.0117(8) Uani 1 2 d S T P . .
H12 H -0.4934 0.2500 0.4104 0.014 Uiso 1 2 calc R U P . .
C13 C -0.3880(5) 0.2500 0.2858(4) 0.0170(9) Uani 1 2 d S T P . .
C14 C -0.2543(4) 0.2500 0.2671(4) 0.0118(8) Uani 1 2 d S T P A .
C15 C -0.2551(5) 0.2500 0.1481(4) 0.0257(11) Uani 1 2 d S T P . .
C15A C -0.1289(5) 0.2500 0.1171(4) 0.0166(9) Uani 1 2 d S T P A .
H15A H -0.1422 0.2500 0.0336 0.020 Uiso 1 2 calc R U P . .
C16 C -0.3832(7) 0.2283(4) 0.0524(5) 0.0229(18) Uani 0.5 1 d . . P A -1
H16 H -0.3786 0.2170 -0.0248 0.027 Uiso 0.5 1 calc R U P A -1
C17 C -0.5123(7) 0.2234(4) 0.0702(6) 0.0245(16) Uani 0.5 1 d . . P A -1
C17A C -0.6510(8) 0.2108(5) -0.0310(6) 0.039(2) Uani 0.5 1 d . . P A -1
H17A H -0.7289 0.2091 0.0015 0.059 Uiso 0.5 1 calc R U P A -1
H17B H -0.6672 0.2520 -0.0892 0.059 Uiso 0.5 1 calc R U P A -1
H17C H -0.6469 0.1629 -0.0710 0.059 Uiso 0.5 1 calc R U P A -1
C18 C -0.5111(6) 0.2328(3) 0.1888(5) 0.0171(19) Uani 0.5 1 d . . P A -1
H18 H -0.5980 0.2272 0.2038 0.021 Uiso 0.5 1 calc R U P A -1
H1A H -0.114(4) 0.091(2) 0.434(3) 0.024(10) Uiso 1 1 d . . . . .
H1W1 H 0.361(4) 0.215(2) 0.588(4) 0.035(13) Uiso 1 1 d . . . . .
N20 N 0.5048(3) 0.08592(18) 0.7308(3) 0.0300(7) Uani 1 1 d . . . . .
O20 O 0.4122(4) 0.11165(16) 0.6373(3) 0.0569(10) Uani 1 1 d . . . . .
O21 O 0.5111(4) 0.01725(18) 0.7440(4) 0.0645(11) Uani 1 1 d . . . . .
O22 O 0.5858(4) 0.12798(19) 0.8061(3) 0.0482(8) Uani 1 1 d . . . . .
N1S N -0.6513(9) 0.0946(6) 0.0020(7) 0.055(2) Uani 0.5 1 d . . P B -2
C1S C -0.5401(12) 0.0698(11) 0.0248(9) 0.088(5) Uani 0.5 1 d . . P B -2
C2S C -0.3979(13) 0.0430(14) 0.0590(13) 0.155(11) Uani 0.5 1 d . . P B -2
H2S1 H -0.3484 0.0686 0.0112 0.232 Uiso 0.5 1 calc R U P B -2
H2S2 H -0.3985 -0.0114 0.0448 0.232 Uiso 0.5 1 calc R U P B -2
H2S3 H -0.3487 0.0534 0.1446 0.232 Uiso 0.5 1 calc R U P B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Tb1 O1 74.11(7) . 4_565
O3 Tb1 O1 74.11(7) . .
O1 Tb1 O1 147.07(15) 4_565 .
O3 Tb1 O4 73.36(11) . .
O1 Tb1 O4 81.46(7) 4_565 .
O1 Tb1 O4 81.47(7) . .
O3 Tb1 O1W 145.71(12) . .
O1 Tb1 O1W 105.51(8) 4_565 .
O1 Tb1 O1W 105.51(8) . .
O4 Tb1 O1W 140.93(11) . .
O3 Tb1 O2 132.95(8) . .
O1 Tb1 O2 131.78(8) 4_565 .
O1 Tb1 O2 68.56(8) . .
O4 Tb1 O2 73.72(8) . .
O1W Tb1 O2 73.54(9) . .
O3 Tb1 O2 132.95(8) . 4_565
O1 Tb1 O2 68.56(8) 4_565 4_565
O1 Tb1 O2 131.78(8) . 4_565
O4 Tb1 O2 73.72(8) . 4_565
O1W Tb1 O2 73.54(9) . 4_565
O2 Tb1 O2 65.09(11) . 4_565
O3 Tb1 O10 75.73(9) . 4_565
O1 Tb1 O10 65.58(8) 4_565 4_565
O1 Tb1 O10 113.92(8) . 4_565
O4 Tb1 O10 139.73(8) . 4_565
O1W Tb1 O10 73.35(9) . 4_565
O2 Tb1 O10 146.04(8) . 4_565
O2 Tb1 O10 111.72(8) 4_565 4_565
O3 Tb1 O10 75.73(9) . .
O1 Tb1 O10 113.92(8) 4_565 .
O1 Tb1 O10 65.58(8) . .
O4 Tb1 O10 139.73(8) . .
O1W Tb1 O10 73.35(9) . .
O2 Tb1 O10 111.72(8) . .
O2 Tb1 O10 146.04(8) 4_565 .
O10 Tb1 O10 50.55(10) 4_565 .
O3 Tb1 N10 75.45(11) . .
O1 Tb1 N10 90.11(6) 4_565 .
O1 Tb1 N10 90.11(6) . .
O4 Tb1 N10 148.81(10) . .
O1W Tb1 N10 70.26(11) . .
O2 Tb1 N10 130.66(7) . .
O2 Tb1 N10 130.66(7) 4_565 .
O10 Tb1 N10 25.30(5) 4_565 .
O10 Tb1 N10 25.30(5) . .
Tb1 O1W H1W1 120(3) . .
N10 O10 Tb1 96.34(19) . .
C1 O1 Tb1 139.3(2) . .
C2A O2 Tb1 133.9(2) . .
C14 O3 Tb1 138.7(3) . .
C15A O4 Tb1 134.1(3) . .
O11 N10 O10 121.75(18) . 4_565
O11 N10 O10 121.75(18) . .
O10 N10 O10 116.5(4) 4_565 .
O11 N10 Tb1 176.3(3) . .
O10 N10 Tb1 58.35(18) 4_565 .
O10 N10 Tb1 58.35(18) . .
O1 C1 C2 122.7(3) . .
O1 C1 C6 120.6(3) . .
C2 C1 C6 116.6(3) . .
C3 C2 C1 120.4(3) . .
C3 C2 C2A 118.4(3) . .
C1 C2 C2A 121.0(3) . .
O2 C2A C2 126.7(3) . .
O2 C2A H2A 116.6 . .
C2 C2A H2A 116.6 . .
C4 C3 C2 123.0(3) . .
C4 C3 H3 118.5 . .
C2 C3 H3 118.5 . .
C3 C4 C5 117.1(3) . .
C3 C4 C4A 121.4(3) . .
C5 C4 C4A 121.5(3) . .
C4 C4A H4A1 109.5 . .
C4 C4A H4A2 109.5 . .
H4A1 C4A H4A2 109.5 . .
C4 C4A H4A3 109.5 . .
H4A1 C4A H4A3 109.5 . .
H4A2 C4A H4A3 109.5 . .
C4 C5 C6 122.6(3) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C7 118.2(3) . .
C5 C6 C1 120.3(3) . .
C7 C6 C1 121.5(3) . .
N1 C7 C6 124.1(3) . .
N1 C7 H7 118.0 . .
C6 C7 H7 118.0 . .
C7 N1 C8 123.7(3) . .
C7 N1 H1A 114(3) . .
C8 N1 H1A 122(3) . .
N1 C8 C9 109.8(3) . .
N1 C8 H8A 109.7 . .
C9 C8 H8A 109.7 . .
N1 C8 H8B 109.7 . .
C9 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
N2 C9 C8 110.6(3) . .
N2 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C12 N2 C9 114.0(2) . .
C12 N2 C10 106.2(3) . .
C9 N2 C10 114.7(3) . .
C12 N2 H2 107.2 . .
C9 N2 H2 107.1 . .
C10 N2 H2 107.1 . .
N2 C10 C10 104.31(16) . 4_565
N2 C10 H10A 110.9 . .
C10 C10 H10A 110.9 4_565 .
N2 C10 H10B 110.9 . .
C10 C10 H10B 110.9 4_565 .
H10A C10 H10B 108.9 . .
N2 C12 N2 98.7(3) . 4_565
N2 C12 C13 111.4(2) . .
N2 C12 C13 111.4(2) 4_565 .
N2 C12 H12 111.5 . .
N2 C12 H12 111.5 4_565 .
C13 C12 H12 111.5 . .
C18 C13 C14 118.8(4) . .
C18 C13 C12 119.4(4) . .
C14 C13 C12 120.2(4) . .
O3 C14 C15 123.0(4) . .
O3 C14 C13 119.1(4) . .
C15 C14 C13 117.9(4) . .
C14 C15 C15A 123.5(4) . .
C14 C15 C16 119.0(4) . .
C15A C15 C16 115.2(4) . .
O4 C15A C15 127.5(4) . .
O4 C15A H15A 116.3 . .
C15 C15A H15A 116.3 . .
C17 C16 C15 121.7(5) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C16 C17 C18 116.9(6) . .
C16 C17 C17A 123.0(6) . .
C18 C17 C17A 120.1(6) . .
C17 C17A H17A 109.5 . .
C17 C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C17 C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C13 C18 C17 123.2(5) . .
C13 C18 H18 118.4 . .
C17 C18 H18 118.4 . .
O21 N20 O22 121.2(4) . .
O21 N20 O20 117.5(4) . .
O22 N20 O20 121.3(3) . .
N1S C1S C2S 176(2) . .
C1S C2S H2S1 109.5 . .
C1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O3 2.306(3) .
Tb1 O1 2.357(2) 4_565
Tb1 O1 2.357(2) .
Tb1 O4 2.380(3) .
Tb1 O1W 2.391(3) .
Tb1 O2 2.479(2) .
Tb1 O2 2.479(2) 4_565
Tb1 O10 2.527(2) 4_565
Tb1 O10 2.527(2) .
Tb1 N10 2.950(4) .
O1W H1W1 0.76(4) .
O10 N10 1.269(3) .
O1 C1 1.288(4) .
O2 C2A 1.232(4) .
O3 C14 1.291(5) .
O4 C15A 1.233(5) .
N10 O11 1.227(5) .
N10 O10 1.269(3) 4_565
C1 C2 1.427(5) .
C1 C6 1.435(5) .
C2 C3 1.402(4) .
C2 C2A 1.437(5) .
C2A H2A 0.9500 .
C3 C4 1.386(5) .
C3 H3 0.9500 .
C4 C5 1.390(5) .
C4 C4A 1.511(4) .
C4A H4A1 0.9800 .
C4A H4A2 0.9800 .
C4A H4A3 0.9800 .
C5 C6 1.405(4) .
C5 H5 0.9500 .
C6 C7 1.426(5) .
C7 N1 1.301(4) .
C7 H7 0.9500 .
N1 C8 1.465(4) .
N1 H1A 0.86(4) .
C8 C9 1.511(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N2 1.482(4) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
N2 C12 1.475(4) .
N2 C10 1.490(4) .
N2 H2 1.0000 .
C10 C10 1.502(6) 4_565
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C12 N2 1.475(4) 4_565
C12 C13 1.495(6) .
C12 H12 1.0000 .
C13 C18 1.402(7) .
C13 C14 1.428(6) .
C14 C15 1.404(6) .
C15 C15A 1.429(6) .
C15 C16 1.444(7) .
C15A H15A 0.9500 .
C16 C17 1.380(9) .
C16 H16 0.9500 .
C17 C18 1.407(8) .
C17 C17A 1.509(9) .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C18 H18 0.9500 .
N20 O21 1.229(4) .
N20 O22 1.232(4) .
N20 O20 1.262(4) .
N1S C1S 1.141(13) .
C1S C2S 1.423(15) .
C2S H2S1 0.9800 .
C2S H2S2 0.9800 .
C2S H2S3 0.9800 .
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
C7 H7 O20 0.95 2.39 3.273(5) 153.7 3_556
C8 H8B O20 0.99 2.43 3.342(5) 153.6 3_556
C9 H9A O21 0.99 2.57 3.188(5) 120.6 3_556
C9 H9B O20 0.99 2.60 3.546(6) 159.4 1_455
N2 H2 O3 1.00 2.07 2.834(4) 131.6 .
C10 H10A O11 0.99 2.62 3.362(5) 131.7 .
C10 H10B O22 0.99 2.47 3.353(5) 148.5 1_455
N1 H1A O1 0.86(4) 1.93(4) 2.637(4) 139(4) .
O1W H1W1 O20 0.76(4) 1.93(4) 2.670(3) 165(5) .
C2S H2S1 O22 0.98 2.52 3.303(14) 137.0 1_454
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Tb1 O10 N10 O11 -175.6(3) . .
Tb1 O10 N10 O10 5.1(4) . 4_565
Tb1 O1 C1 C2 21.5(6) . .
Tb1 O1 C1 C6 -161.0(3) . .
O1 C1 C2 C3 179.9(3) . .
C6 C1 C2 C3 2.2(5) . .
O1 C1 C2 C2A 5.1(5) . .
C6 C1 C2 C2A -172.5(3) . .
Tb1 O2 C2A C2 -19.8(5) . .
C3 C2 C2A O2 -179.2(3) . .
C1 C2 C2A O2 -4.3(5) . .
C1 C2 C3 C4 0.0(5) . .
C2A C2 C3 C4 174.9(3) . .
C2 C3 C4 C5 -1.7(5) . .
C2 C3 C4 C4A -179.6(3) . .
C3 C4 C5 C6 1.2(5) . .
C4A C4 C5 C6 179.1(3) . .
C4 C5 C6 C7 -177.9(3) . .
C4 C5 C6 C1 1.0(5) . .
O1 C1 C6 C5 179.6(3) . .
C2 C1 C6 C5 -2.7(5) . .
O1 C1 C6 C7 -1.5(5) . .
C2 C1 C6 C7 176.2(3) . .
C5 C6 C7 N1 179.6(3) . .
C1 C6 C7 N1 0.7(5) . .
C6 C7 N1 C8 177.7(3) . .
C7 N1 C8 C9 -114.5(4) . .
N1 C8 C9 N2 -66.9(4) . .
C8 C9 N2 C12 161.3(3) . .
C8 C9 N2 C10 -75.9(4) . .
C12 N2 C10 C10 -27.1(2) . 4_565
C9 N2 C10 C10 -154.1(2) . 4_565
C9 N2 C12 N2 170.1(2) . 4_565
C10 N2 C12 N2 42.7(4) . 4_565
C9 N2 C12 C13 -72.7(4) . .
C10 N2 C12 C13 159.9(3) . .
N2 C12 C13 C18 110.9(4) . .
N2 C12 C13 C18 -139.9(3) 4_565 .
N2 C12 C13 C14 -54.6(2) . .
N2 C12 C13 C14 54.6(2) 4_565 .
Tb1 O3 C14 C15 0.000(1) . .
Tb1 O3 C14 C13 180.000(1) . .
C18 C13 C14 O3 -165.6(3) . .
C12 C13 C14 O3 0.000(1) . .
C18 C13 C14 C15 14.4(3) . .
C12 C13 C14 C15 180.000(1) . .
O3 C14 C15 C15A 0.000(1) . .
C13 C14 C15 C15A 180.000(1) . .
O3 C14 C15 C16 162.2(3) . .
C13 C14 C15 C16 -17.8(3) . .
Tb1 O4 C15A C15 0.000(1) . .
C14 C15 C15A O4 0.000(1) . .
C16 C15 C15A O4 -162.8(3) . .
C14 C15 C16 C17 14.3(7) . .
C15A C15 C16 C17 177.9(5) . .
C15 C16 C17 C18 -6.5(10) . .
C15 C16 C17 C17A 171.8(6) . .
C14 C13 C18 C17 -7.1(7) . .
C12 C13 C18 C17 -172.8(5) . .
C16 C17 C18 C13 3.0(9) . .
C17A C17 C18 C13 -175.3(6) . .
