#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:36:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179903 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/99/7019974.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_7019974
loop_
_publ_author_name
'Xie, Qi-Wei'
'Cui, Ai-Li'
'Tao, Jun'
'Kou, Hui-Zhong'
_publ_section_title
;
 Syntheses, structure, and magnetic properties of hexanuclear
 Mn(III)(2)M(III)(4) (M = Y, Gd, Tb, Dy) complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10589
_journal_page_last               10595
_journal_paper_doi               10.1039/c2dt30785e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C54 H90 Mn2 N12 O24 Tb4'
_chemical_formula_weight         2036.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.876(2)
_cell_angle_beta                 111.5430(10)
_cell_angle_gamma                93.304(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7884(5)
_cell_length_b                   11.9961(6)
_cell_length_c                   14.5876(6)
_cell_measurement_reflns_used    6885
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.99
_cell_volume                     1857.51(15)
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18064
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.163
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.242
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0389
_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)+(0.0547P)²+0.9536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                6885
_reflns_number_total             8279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30785e.txt
_cod_data_source_block           3
_cod_original_cell_volume        1857.51(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 1.13581(6) 0.86492(7) 0.41495(6) 0.03662(17) Uani 1 1 d .
Tb1 Tb 0.876920(18) 0.864876(19) 0.460641(16) 0.03118(8) Uani 1 1 d .
Tb2 Tb 0.94195(2) 0.98918(2) 0.258698(17) 0.03745(9) Uani 1 1 d .
C1 C 0.8694(4) 0.7582(5) 0.6542(4) 0.0383(11) Uani 1 1 d .
C2 C 0.9353(5) 0.6873(5) 0.7131(4) 0.0476(13) Uani 1 1 d .
H2A H 1.0198 0.6921 0.7294 0.057 Uiso 1 1 calc R
C3 C 0.8794(6) 0.6098(5) 0.7484(4) 0.0546(14) Uani 1 1 d .
C4 C 0.7511(6) 0.5992(6) 0.7198(4) 0.0583(16) Uani 1 1 d .
C5 C 0.6866(5) 0.6665(5) 0.6593(4) 0.0527(14) Uani 1 1 d .
H5A H 0.6015 0.6579 0.6396 0.063 Uiso 1 1 calc R
C6 C 0.7413(5) 0.7474(5) 0.6255(4) 0.0452(12) Uani 1 1 d .
C7 C 0.9583(7) 0.5421(6) 0.8195(5) 0.074(2) Uani 1 1 d .
H7A H 1.0432 0.5609 0.8301 0.111 Uiso 1 1 calc R
H7B H 0.9321 0.4611 0.7896 0.111 Uiso 1 1 calc R
H7C H 0.9494 0.5617 0.8834 0.111 Uiso 1 1 calc R
C8 C 0.6873(8) 0.5169(7) 0.7586(6) 0.087(3) Uani 1 1 d .
H8A H 0.6002 0.5198 0.7322 0.131 Uiso 1 1 calc R
H8B H 0.7194 0.5392 0.8316 0.131 Uiso 1 1 calc R
H8C H 0.7019 0.4400 0.7367 0.131 Uiso 1 1 calc R
C9 C 0.6668(5) 0.8216(5) 0.5631(4) 0.0465(12) Uani 1 1 d .
H9A H 0.5843 0.8128 0.5627 0.056 Uiso 1 1 calc R
H9B H 0.7031 0.9015 0.5953 0.056 Uiso 1 1 calc R
C10 C 0.5722(4) 0.8675(5) 0.3974(4) 0.0459(12) Uani 1 1 d .
H10A H 0.4923 0.8535 0.4010 0.055 Uiso 1 1 calc R
H10B H 0.5611 0.8445 0.3265 0.055 Uiso 1 1 calc R
C11 C 0.6211(4) 0.9949(5) 0.4380(5) 0.0489(13) Uani 1 1 d .
H11A H 0.5744 1.0365 0.3896 0.059 Uiso 1 1 calc R
H11B H 0.6106 1.0230 0.5012 0.059 Uiso 1 1 calc R
C12 C 0.6056(4) 0.6734(5) 0.4037(4) 0.0474(13) Uani 1 1 d .
H12A H 0.5573 0.6678 0.3325 0.057 Uiso 1 1 calc R
H12B H 0.5506 0.6468 0.4330 0.057 Uiso 1 1 calc R
C13 C 0.7035(5) 0.5950(5) 0.4117(4) 0.0461(12) Uani 1 1 d .
H13A H 0.7385 0.5859 0.4807 0.055 Uiso 1 1 calc R
H13B H 0.6652 0.5196 0.3670 0.055 Uiso 1 1 calc R
C14 C 0.9151(4) 0.5875(5) 0.4342(5) 0.0464(12) Uani 1 1 d .
H14A H 0.9003 0.5058 0.4019 0.056 Uiso 1 1 calc R
H14B H 0.9286 0.5956 0.5051 0.056 Uiso 1 1 calc R
C15 C 1.0301(5) 0.6424(5) 0.4276(5) 0.0504(14) Uani 1 1 d .
H15A H 1.1022 0.6169 0.4719 0.061 Uiso 1 1 calc R
H15B H 1.0258 0.6188 0.3586 0.061 Uiso 1 1 calc R
C16 C 0.7697(5) 0.6085(5) 0.2720(4) 0.0497(13) Uani 1 1 d .
H16A H 0.8432 0.6241 0.2588 0.060 Uiso 1 1 calc R
H16B H 0.7415 0.5264 0.2471 0.060 Uiso 1 1 calc R
C17 C 0.6726(5) 0.6696(5) 0.2129(4) 0.0458(12) Uani 1 1 d .
C18 C 0.5561(6) 0.6102(6) 0.1450(4) 0.0606(16) Uani 1 1 d .
H18A H 0.5388 0.5321 0.1400 0.073 Uiso 1 1 calc R
C19 C 0.4659(6) 0.6632(7) 0.0850(5) 0.071(2) Uani 1 1 d .
C20 C 0.4946(5) 0.7802(7) 0.0885(5) 0.072(2) Uani 1 1 d .
C21 C 0.6102(5) 0.8399(6) 0.1543(4) 0.0546(14) Uani 1 1 d .
H21A H 0.6286 0.9171 0.1565 0.065 Uiso 1 1 calc R
C22 C 0.6992(5) 0.7874(5) 0.2172(4) 0.0451(12) Uani 1 1 d .
C23 C 0.3371(7) 0.5964(9) 0.0171(6) 0.107(4) Uani 1 1 d .
H23A H 0.2860 0.6469 -0.0168 0.160 Uiso 1 1 calc R
H23B H 0.3010 0.5669 0.0581 0.160 Uiso 1 1 calc R
H23C H 0.3438 0.5336 -0.0325 0.160 Uiso 1 1 calc R
C24 C 0.4007(7) 0.8399(9) 0.0202(8) 0.120(4) Uani 1 1 d .
H24A H 0.3265 0.7865 -0.0200 0.180 Uiso 1 1 calc R
H24B H 0.4337 0.8668 -0.0238 0.180 Uiso 1 1 calc R
H24C H 0.3824 0.9041 0.0612 0.180 Uiso 1 1 calc R
C25 C 0.8761(12) 0.7278(9) 0.0834(8) 0.123(4) Uani 1 1 d .
H25A H 0.8389 0.6910 0.0122 0.185 Uiso 1 1 calc R
H25B H 0.8358 0.6926 0.1189 0.185 Uiso 1 1 calc R
H25C H 0.9619 0.7195 0.1091 0.185 Uiso 1 1 calc R
C26 C 0.7527(8) 1.1965(8) 0.3009(7) 0.093(3) Uani 1 1 d .
H26A H 0.6893 1.2057 0.3272 0.140 Uiso 1 1 calc R
H26B H 0.7211 1.2014 0.2313 0.140 Uiso 1 1 calc R
H26C H 0.8215 1.2561 0.3403 0.140 Uiso 1 1 calc R
C27 C 1.1833(7) 0.8620(8) 0.2255(5) 0.087(3) Uani 1 1 d .
H27A H 1.2487 0.8239 0.2617 0.130 Uiso 1 1 calc R
H27B H 1.2177 0.9283 0.2120 0.130 Uiso 1 1 calc R
H27C H 1.1305 0.8100 0.1625 0.130 Uiso 1 1 calc R
N1 N 1.2568(4) 0.7623(5) 0.4061(4) 0.0567(13) Uani 1 1 d .
N2 N 1.3078(4) 0.7123(5) 0.4662(5) 0.0617(14) Uani 1 1 d .
N3 N 1.3606(6) 0.6604(8) 0.5227(7) 0.106(3) Uani 1 1 d .
N4 N 0.8043(4) 0.6400(4) 0.3847(3) 0.0391(9) Uani 1 1 d .
N5 N 0.6572(3) 0.7960(4) 0.4557(3) 0.0407(9) Uani 1 1 d .
N6 N 0.9414(5) 1.1104(5) 0.1043(4) 0.0614(14) Uani 1 1 d .
O1 O 0.9267(3) 0.8388(3) 0.6260(3) 0.0408(8) Uani 1 1 d .
O2 O 0.8095(3) 0.8469(3) 0.2824(2) 0.0406(8) Uani 1 1 d .
O3 O 0.7482(3) 1.0159(3) 0.4550(2) 0.0379(7) Uani 1 1 d .
O4 O 1.0404(3) 0.7627(3) 0.4567(3) 0.0392(8) Uani 1 1 d .
O5 O 1.0205(3) 0.9639(3) 0.4179(2) 0.0326(7) Uani 1 1 d .
O6 O 0.7908(4) 1.0889(3) 0.3065(3) 0.0517(9) Uani 1 1 d .
H6 H 0.7739 1.0410 0.3455 0.07(2) Uiso 1 1 d R
O7 O 0.8640(5) 0.8474(4) 0.0984(3) 0.0748(14) Uani 1 1 d .
O8 O 1.1139(4) 0.8972(4) 0.2854(3) 0.0568(11) Uani 1 1 d .
O9 O 0.8519(4) 1.1030(4) 0.1336(3) 0.0682(12) Uani 1 1 d .
O10 O 1.0308(4) 1.0602(4) 0.1450(3) 0.0562(10) Uani 1 1 d .
O11 O 0.9398(6) 1.1666(5) 0.0428(4) 0.0896(17) Uani 1 1 d .
O1W O 0.7755(8) 0.8897(9) -0.0807(5) 0.091(4) Uani 0.665(14) 1 d P
O1W' O 0.6606(18) 0.8739(16) -0.1402(13) 0.095(7) Uani 0.335(14) 1 d P
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'
Mn Mn 0.3368 0.7283 '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
O5 Mn1 O8 85.28(15) . .
O5 Mn1 O4 85.79(14) . .
O8 Mn1 O4 133.15(19) . .
O5 Mn1 N1 177.44(18) . .
O8 Mn1 N1 92.17(19) . .
O4 Mn1 N1 96.08(18) . .
O5 Mn1 O3 84.20(14) . 2_776
O8 Mn1 O3 117.76(17) . 2_776
O4 Mn1 O3 106.89(14) . 2_776
N1 Mn1 O3 96.89(19) . 2_776
O5 Mn1 Tb2 42.20(9) . .
O8 Mn1 Tb2 44.30(11) . .
O4 Mn1 Tb2 107.45(10) . .
N1 Mn1 Tb2 135.33(16) . .
O3 Mn1 Tb2 111.10(10) 2_776 .
O5 Mn1 Tb1 42.51(9) . .
O8 Mn1 Tb1 112.75(12) . .
O4 Mn1 Tb1 43.33(10) . .
N1 Mn1 Tb1 139.26(15) . .
O3 Mn1 Tb1 98.81(9) 2_776 .
Tb2 Mn1 Tb1 71.220(15) . .
O5 Mn1 Tb1 40.55(10) . 2_776
O8 Mn1 Tb1 97.83(13) . 2_776
O4 Mn1 Tb1 104.50(11) . 2_776
N1 Mn1 Tb1 140.04(17) . 2_776
O3 Mn1 Tb1 44.58(9) 2_776 2_776
Tb2 Mn1 Tb1 69.802(16) . 2_776
Tb1 Mn1 Tb1 70.293(15) . 2_776
O5 Tb1 O5 67.43(12) 2_776 .
O5 Tb1 O4 102.46(11) 2_776 .
O5 Tb1 O4 66.97(11) . .
O5 Tb1 O1 69.44(12) 2_776 .
O5 Tb1 O1 121.45(11) . .
O4 Tb1 O1 86.27(12) . .
O5 Tb1 O2 123.26(11) 2_776 .
O5 Tb1 O2 67.54(11) . .
O4 Tb1 O2 89.86(12) . .
O1 Tb1 O2 167.29(12) . .
O5 Tb1 O3 67.24(11) 2_776 .
O5 Tb1 O3 94.84(11) . .
O4 Tb1 O3 161.75(11) . .
O1 Tb1 O3 103.01(12) . .
O2 Tb1 O3 84.17(12) . .
O5 Tb1 N5 114.32(12) 2_776 .
O5 Tb1 N5 156.68(12) . .
O4 Tb1 N5 131.16(12) . .
O1 Tb1 N5 78.30(12) . .
O2 Tb1 N5 95.34(12) . .
O3 Tb1 N5 66.75(12) . .
O5 Tb1 N4 157.94(12) 2_776 .
O5 Tb1 N4 121.14(12) . .
O4 Tb1 N4 67.28(12) . .
O1 Tb1 N4 89.93(12) . .
O2 Tb1 N4 77.42(12) . .
O3 Tb1 N4 127.53(12) . .
N5 Tb1 N4 66.68(13) . .
O5 Tb1 Mn1 84.56(7) 2_776 .
O5 Tb1 Mn1 32.42(8) . .
O4 Tb1 Mn1 34.58(8) . .
O1 Tb1 Mn1 107.42(8) . .
O2 Tb1 Mn1 75.25(8) . .
O3 Tb1 Mn1 127.26(7) . .
N5 Tb1 Mn1 160.88(10) . .
N4 Tb1 Mn1 94.75(8) . .
O5 Tb1 Mn1 31.20(8) 2_776 2_776
O5 Tb1 Mn1 83.05(8) . 2_776
O4 Tb1 Mn1 133.44(9) . 2_776
O1 Tb1 Mn1 79.87(9) . 2_776
O2 Tb1 Mn1 111.28(9) . 2_776
O3 Tb1 Mn1 36.72(8) . 2_776
N5 Tb1 Mn1 89.15(10) . 2_776
N4 Tb1 Mn1 155.32(8) . 2_776
Mn1 Tb1 Mn1 109.707(15) . 2_776
O5 Tb1 Tb2 33.07(7) 2_776 2_776
O5 Tb1 Tb2 90.04(8) . 2_776
O4 Tb1 Tb2 90.69(9) . 2_776
O1 Tb1 Tb2 37.06(9) . 2_776
O2 Tb1 Tb2 155.29(8) . 2_776
O3 Tb1 Tb2 87.68(8) . 2_776
N5 Tb1 Tb2 102.79(9) . 2_776
N4 Tb1 Tb2 125.19(9) . 2_776
Mn1 Tb1 Tb2 91.544(14) . 2_776
Mn1 Tb1 Tb2 53.158(13) 2_776 2_776
O5 Tb1 Tb2 89.43(7) 2_776 .
O5 Tb1 Tb2 32.49(8) . .
O4 Tb1 Tb2 83.14(8) . .
O1 Tb1 Tb2 153.69(8) . .
O2 Tb1 Tb2 36.76(8) . .
O3 Tb1 Tb2 81.76(7) . .
N5 Tb1 Tb2 126.18(9) . .
N4 Tb1 Tb2 107.84(9) . .
Mn1 Tb1 Tb2 53.207(13) . .
Mn1 Tb1 Tb2 90.100(14) 2_776 .
Tb2 Tb1 Tb2 118.925(7) 2_776 .
O5 Tb2 O8 68.58(12) . .
O5 Tb2 O1 69.95(11) . 2_776
O8 Tb2 O1 88.78(14) . 2_776
O5 Tb2 O2 68.51(11) . .
O8 Tb2 O2 98.94(14) . .
O1 Tb2 O2 131.14(11) 2_776 .
O5 Tb2 O7 129.34(15) . .
O8 Tb2 O7 82.57(17) . .
O1 Tb2 O7 152.24(13) 2_776 .
O2 Tb2 O7 76.43(13) . .
O5 Tb2 O6 87.22(12) . .
O8 Tb2 O6 155.68(13) . .
O1 Tb2 O6 80.33(13) 2_776 .
O2 Tb2 O6 73.14(13) . .
O7 Tb2 O6 116.49(16) . .
O5 Tb2 O9 153.18(15) . .
O8 Tb2 O9 129.31(14) . .
O1 Tb2 O9 88.99(14) 2_776 .
O2 Tb2 O9 119.59(14) . .
O7 Tb2 O9 76.59(18) . .
O6 Tb2 O9 72.56(13) . .
O5 Tb2 O10 134.95(12) . .
O8 Tb2 O10 78.66(14) . .
O1 Tb2 O10 79.56(13) 2_776 .
O2 Tb2 O10 149.30(13) . .
O7 Tb2 O10 72.90(15) . .
O6 Tb2 O10 119.97(13) . .
O9 Tb2 O10 51.21(14) . .
O5 Tb2 N6 152.11(14) . .
O8 Tb2 N6 103.90(15) . .
O1 Tb2 N6 83.37(13) 2_776 .
O2 Tb2 N6 138.95(14) . .
O7 Tb2 N6 73.31(16) . .
O6 Tb2 N6 96.41(14) . .
O9 Tb2 N6 25.77(15) . .
O10 Tb2 N6 25.44(14) . .
O5 Tb2 Mn1 33.68(8) . .
O8 Tb2 Mn1 35.80(9) . .
O1 Tb2 Mn1 82.66(8) 2_776 .
O2 Tb2 Mn1 76.90(8) . .
O7 Tb2 Mn1 104.30(14) . .
O6 Tb2 Mn1 120.51(9) . .
O9 Tb2 Mn1 162.65(10) . .
O10 Tb2 Mn1 112.02(10) . .
N6 Tb2 Mn1 137.29(12) . .
O5 Tb2 Tb1 34.43(8) . 2_776
O8 Tb2 Tb1 81.13(11) . 2_776
O1 Tb2 Tb1 36.21(7) 2_776 2_776
O2 Tb2 Tb1 97.18(8) . 2_776
O7 Tb2 Tb1 161.34(14) . 2_776
O6 Tb2 Tb1 77.24(10) . 2_776
O9 Tb2 Tb1 121.13(12) . 2_776
O10 Tb2 Tb1 112.43(10) . 2_776
N6 Tb2 Tb1 119.58(11) . 2_776
Mn1 Tb2 Tb1 57.039(15) . 2_776
O5 Tb2 Tb1 33.99(8) . .
O8 Tb2 Tb1 89.53(9) . .
O1 Tb2 Tb1 96.33(7) 2_776 .
O2 Tb2 Tb1 36.27(8) . .
O7 Tb2 Tb1 109.86(11) . .
O6 Tb2 Tb1 70.35(9) . .
O9 Tb2 Tb1 140.99(10) . .
O10 Tb2 Tb1 167.52(10) . .
N6 Tb2 Tb1 166.55(12) . .
Mn1 Tb2 Tb1 55.573(13) . .
Tb1 Tb2 Tb1 61.075(7) 2_776 .
O1 C1 C2 121.7(4) . .
O1 C1 C6 119.3(5) . .
C2 C1 C6 118.9(4) . .
C3 C2 C1 122.5(5) . .
C3 C2 H2A 118.8 . .
C1 C2 H2A 118.8 . .
C2 C3 C4 118.5(5) . .
C2 C3 C7 119.7(6) . .
C4 C3 C7 121.8(5) . .
C5 C4 C3 118.6(5) . .
C5 C4 C8 121.5(6) . .
C3 C4 C8 119.9(6) . .
C4 C5 C6 123.9(5) . .
C4 C5 H5A 118.1 . .
C6 C5 H5A 118.1 . .
C1 C6 C5 117.5(5) . .
C1 C6 C9 121.0(4) . .
C5 C6 C9 121.5(5) . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N5 C9 C6 114.6(4) . .
N5 C9 H9A 108.6 . .
C6 C9 H9A 108.6 . .
N5 C9 H9B 108.6 . .
C6 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
N5 C10 C11 112.0(4) . .
N5 C10 H10A 109.2 . .
C11 C10 H10A 109.2 . .
N5 C10 H10B 109.2 . .
C11 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
O3 C11 C10 110.9(4) . .
O3 C11 H11A 109.5 . .
C10 C11 H11A 109.5 . .
O3 C11 H11B 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N5 C12 C13 113.3(4) . .
N5 C12 H12A 108.9 . .
C13 C12 H12A 108.9 . .
N5 C12 H12B 108.9 . .
C13 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
N4 C13 C12 112.7(4) . .
N4 C13 H13A 109.0 . .
C12 C13 H13A 109.0 . .
N4 C13 H13B 109.0 . .
C12 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
N4 C14 C15 112.5(4) . .
N4 C14 H14A 109.1 . .
C15 C14 H14A 109.1 . .
N4 C14 H14B 109.1 . .
C15 C14 H14B 109.1 . .
H14A C14 H14B 107.8 . .
O4 C15 C14 109.8(4) . .
O4 C15 H15A 109.7 . .
C14 C15 H15A 109.7 . .
O4 C15 H15B 109.7 . .
C14 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
C17 C16 N4 115.5(5) . .
C17 C16 H16A 108.4 . .
N4 C16 H16A 108.4 . .
C17 C16 H16B 108.4 . .
N4 C16 H16B 108.4 . .
H16A C16 H16B 107.5 . .
C18 C17 C22 118.0(5) . .
C18 C17 C16 121.3(6) . .
C22 C17 C16 120.5(5) . .
C19 C18 C17 122.8(6) . .
C19 C18 H18A 118.6 . .
C17 C18 H18A 118.6 . .
C18 C19 C20 118.5(5) . .
C18 C19 C23 120.8(8) . .
C20 C19 C23 120.7(7) . .
C21 C20 C19 119.4(6) . .
C21 C20 C24 120.4(7) . .
C19 C20 C24 120.3(6) . .
C20 C21 C22 121.9(6) . .
C20 C21 H21A 119.1 . .
C22 C21 H21A 119.1 . .
O2 C22 C21 121.3(5) . .
O2 C22 C17 119.4(5) . .
C21 C22 C17 119.3(5) . .
C19 C23 H23A 109.5 . .
C19 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C19 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O7 C25 H25A 109.5 . .
O7 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O7 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O6 C26 H26A 109.5 . .
O6 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O6 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O8 C27 H27A 109.5 . .
O8 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O8 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N2 N1 Mn1 126.3(4) . .
N3 N2 N1 177.0(7) . .
C14 N4 C13 107.7(4) . .
C14 N4 C16 109.1(4) . .
C13 N4 C16 111.3(4) . .
C14 N4 Tb1 104.2(3) . .
C13 N4 Tb1 113.3(3) . .
C16 N4 Tb1 111.0(3) . .
C12 N5 C9 110.8(4) . .
C12 N5 C10 107.1(4) . .
C9 N5 C10 110.4(4) . .
C12 N5 Tb1 115.8(3) . .
C9 N5 Tb1 107.0(3) . .
C10 N5 Tb1 105.6(3) . .
O11 N6 O10 123.1(6) . .
O11 N6 O9 120.8(6) . .
O10 N6 O9 116.0(5) . .
O11 N6 Tb2 176.4(5) . .
O10 N6 Tb2 59.0(3) . .
O9 N6 Tb2 57.0(3) . .
C1 O1 Tb1 127.1(3) . .
C1 O1 Tb2 124.2(3) . 2_776
Tb1 O1 Tb2 106.73(12) . 2_776
C22 O2 Tb1 121.4(3) . .
C22 O2 Tb2 129.6(3) . .
Tb1 O2 Tb2 106.97(13) . .
C11 O3 Mn1 118.3(3) . 2_776
C11 O3 Tb1 122.9(3) . .
Mn1 O3 Tb1 98.70(12) 2_776 .
C15 O4 Mn1 122.6(3) . .
C15 O4 Tb1 124.8(3) . .
Mn1 O4 Tb1 102.09(14) . .
Mn1 O5 Tb2 104.12(14) . .
Mn1 O5 Tb1 108.25(14) . 2_776
Tb2 O5 Tb1 112.50(13) . 2_776
Mn1 O5 Tb1 105.07(14) . .
Tb2 O5 Tb1 113.52(13) . .
Tb1 O5 Tb1 112.57(12) 2_776 .
C26 O6 Tb2 133.7(4) . .
C26 O6 H6 125.5 . .
Tb2 O6 H6 99.6 . .
C25 O7 Tb2 126.3(5) . .
C27 O8 Mn1 126.6(4) . .
C27 O8 Tb2 133.3(4) . .
Mn1 O8 Tb2 99.90(15) . .
N6 O9 Tb2 97.2(3) . .
N6 O10 Tb2 95.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O5 1.862(3) .
Mn1 O8 1.934(4) .
Mn1 O4 1.947(3) .
Mn1 N1 1.959(5) .
Mn1 O3 2.065(3) 2_776
Mn1 Tb2 3.2566(8) .
Mn1 Tb1 3.3544(7) .
Mn1 Tb1 3.4143(8) 2_776
Tb1 O5 2.337(3) 2_776
Tb1 O5 2.347(3) .
Tb1 O4 2.354(3) .
Tb1 O1 2.356(3) .
Tb1 O2 2.381(3) .
Tb1 O3 2.424(3) .
Tb1 N5 2.643(4) .
Tb1 N4 2.654(4) .
Tb1 Mn1 3.4143(8) 2_776
Tb1 Tb2 3.8191(3) 2_776
Tb1 Tb2 3.8502(3) .
Tb2 O5 2.256(3) .
Tb2 O8 2.309(4) .
Tb2 O1 2.403(4) 2_776
Tb2 O2 2.409(3) .
Tb2 O7 2.410(4) .
Tb2 O6 2.430(4) .
Tb2 O9 2.468(4) .
Tb2 O10 2.515(4) .
Tb2 Tb1 3.8191(3) 2_776
C1 O1 1.362(5) .
C1 C2 1.397(7) .
C1 C6 1.400(7) .
C2 C3 1.393(7) .
C2 H2A 0.9300 .
C3 C4 1.403(9) .
C3 C7 1.525(8) .
C4 C5 1.371(9) .
C4 C8 1.524(8) .
C5 C6 1.401(7) .
C5 H5A 0.9300 .
C6 C9 1.493(8) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N5 1.492(7) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N5 1.497(6) .
C10 C11 1.515(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O3 1.424(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N5 1.486(7) .
C12 C13 1.516(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N4 1.490(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N4 1.488(6) .
C14 C15 1.516(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O4 1.403(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.491(8) .
C16 N4 1.498(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.404(7) .
C17 C22 1.413(8) .
C18 C19 1.387(10) .
C18 H18A 0.9300 .
C19 C20 1.411(10) .
C19 C23 1.535(8) .
C20 C21 1.391(8) .
C20 C24 1.519(10) .
C21 C22 1.396(8) .
C21 H21A 0.9300 .
C22 O2 1.345(6) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 O7 1.430(11) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 O6 1.399(9) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 O8 1.423(6) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
N1 N2 1.167(7) .
N2 N3 1.155(8) .
N6 O11 1.223(6) .
N6 O10 1.260(7) .
N6 O9 1.279(7) .
O1 Tb2 2.403(4) 2_776
O3 Mn1 2.065(3) 2_776
O5 Tb1 2.337(3) 2_776
O6 H6 0.9484 .
O1W O1W' 1.289(19) .
