#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:02:34 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/53/7045384.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_7045384
loop_
_publ_author_name
'Akhtar, Muhammad Nadeem'
'Lan, Yanhua'
'AlDamen, Murad A.'
'Zheng, Yan-Zhen'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Effect of ligand substitution on the SMM properties of three
 isostructural families of double-cubane Mn₄Ln₂
 coordination clusters.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3485
_journal_page_last               3495
_journal_paper_doi               10.1039/c7dt04304j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C62 H74 Mn4 N6 O28 Tb2, 2(C2 H3 N)'
_chemical_formula_sum            'C66 H80 Mn4 N8 O28 Tb2'
_chemical_formula_weight         1970.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.097(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9252(11)
_cell_length_b                   15.2245(8)
_cell_length_c                   18.7403(15)
_cell_measurement_reflns_used    22518
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.73
_cell_volume                     3641.3(5)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23049
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.806
_diffrn_reflns_theta_min         1.732
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  0.586
_exptl_absorpt_correction_T_min  0.427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.696
_refine_diff_density_min         -2.634
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0860P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6398
_reflns_number_total             7729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04304j2.cif
_cod_data_source_block           15-mn4tb2
_cod_depositor_comments
'Adding full bibliography for 7045382--7045403.cif.'
_cod_database_code               7045384
_shelx_shelxl_version_number     2017/1
_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_max   0.757
_shelx_estimated_absorpt_t_min   0.603
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3 = O5-H5
 0.88 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Tb1 Tb 0.39889(2) 0.66021(2) 0.42513(2) 0.02557(8) Uani 1 1 d .
Mn1 Mn 0.45742(5) 0.52556(4) 0.56464(3) 0.02351(14) Uani 1 1 d .
Mn2 Mn 0.66914(5) 0.61848(4) 0.53568(3) 0.02597(15) Uani 1 1 d .
O1 O 0.5895(2) 0.48361(19) 0.53470(15) 0.0247(6) Uani 1 1 d .
N1 N 0.7038(3) 0.7422(3) 0.6079(2) 0.0323(8) Uani 1 1 d .
C1 C 0.7864(4) 0.7939(3) 0.5809(3) 0.0374(11) Uani 1 1 d .
H1A H 0.855255 0.766225 0.597666 0.045 Uiso 1 1 calc R
H1B H 0.787911 0.853770 0.601666 0.045 Uiso 1 1 calc R
C2 C 0.7695(4) 0.8004(3) 0.4994(3) 0.0376(11) Uani 1 1 d .
H2A H 0.704175 0.833427 0.482789 0.045 Uiso 1 1 calc R
H2B H 0.828385 0.833331 0.484154 0.045 Uiso 1 1 calc R
N2 N 0.7624(3) 0.7123(3) 0.4652(2) 0.0315(8) Uani 1 1 d .
C3 C 0.6018(4) 0.7875(3) 0.6002(3) 0.0361(10) Uani 1 1 d .
H3A H 0.590229 0.820325 0.554018 0.043 Uiso 1 1 calc R
H3B H 0.602751 0.830433 0.640010 0.043 Uiso 1 1 calc R
C4 C 0.5122(4) 0.7233(3) 0.6017(3) 0.0335(10) Uani 1 1 d .
H4A H 0.520691 0.693389 0.649153 0.040 Uiso 1 1 calc R
H4B H 0.444859 0.755572 0.595088 0.040 Uiso 1 1 calc R
O2 O 0.5103(2) 0.6588(2) 0.54514(17) 0.0291(7) Uani 1 1 d .
C5 C 0.7424(4) 0.7177(3) 0.6854(3) 0.0374(11) Uani 1 1 d .
H5A H 0.788515 0.764693 0.708949 0.045 Uiso 1 1 calc R
H5B H 0.682054 0.711632 0.711643 0.045 Uiso 1 1 calc R
C6 C 0.8014(4) 0.6333(3) 0.6888(2) 0.0337(10) Uani 1 1 d .
H6A H 0.863701 0.638935 0.664517 0.040 Uiso 1 1 calc R
H6B H 0.824635 0.615528 0.739676 0.040 Uiso 1 1 calc R
O3 O 0.7293(3) 0.5701(2) 0.65224(18) 0.0322(7) Uani 1 1 d D
H3 H 0.755(4) 0.521(3) 0.640(3) 0.039 Uiso 1 1 d DR
C7 C 0.7019(4) 0.7166(3) 0.3908(3) 0.0328(10) Uani 1 1 d .
H7A H 0.750779 0.727939 0.356114 0.039 Uiso 1 1 calc R
H7B H 0.652070 0.766372 0.387750 0.039 Uiso 1 1 calc R
C8 C 0.6416(4) 0.6326(3) 0.3693(2) 0.0296(9) Uani 1 1 d .
H8A H 0.595363 0.641088 0.322408 0.036 Uiso 1 1 calc R
H8B H 0.691161 0.584471 0.363744 0.036 Uiso 1 1 calc R
O4 O 0.5803(2) 0.6100(2) 0.42340(15) 0.0264(6) Uani 1 1 d .
C9 C 0.8697(4) 0.6765(3) 0.4652(3) 0.0374(11) Uani 1 1 d .
H9A H 0.917334 0.700253 0.507314 0.045 Uiso 1 1 calc R
H9B H 0.895635 0.696431 0.420916 0.045 Uiso 1 1 calc R
C10 C 0.8729(4) 0.5774(4) 0.4681(3) 0.0385(11) Uani 1 1 d .
H10A H 0.834833 0.552124 0.422738 0.046 Uiso 1 1 calc R
H10B H 0.946215 0.556212 0.474899 0.046 Uiso 1 1 calc R
O5 O 0.8234(3) 0.5523(2) 0.5282(2) 0.0361(7) Uani 1 1 d D
H5 H 0.821(5) 0.501(3) 0.545(3) 0.043 Uiso 1 1 d DR
O6 O 0.3197(3) 0.5724(2) 0.58885(17) 0.0324(7) Uani 1 1 d .
O7 O 0.2935(3) 0.6883(2) 0.51381(17) 0.0322(7) Uani 1 1 d .
C11 C 0.2753(4) 0.6453(3) 0.5669(2) 0.0283(9) Uani 1 1 d .
C12 C 0.1954(3) 0.6805(3) 0.6095(2) 0.0287(9) Uani 1 1 d .
C13 C 0.1770(4) 0.6398(3) 0.6729(3) 0.0346(10) Uani 1 1 d .
H13 H 0.213528 0.587498 0.689068 0.041 Uiso 1 1 calc R
C14 C 0.1052(4) 0.6759(4) 0.7123(3) 0.0412(12) Uani 1 1 d .
H14 H 0.091648 0.647988 0.755280 0.049 Uiso 1 1 calc R
C15 C 0.0534(4) 0.7524(4) 0.6889(3) 0.0415(12) Uani 1 1 d .
H15 H 0.004469 0.776956 0.716137 0.050 Uiso 1 1 calc R
C16 C 0.0718(4) 0.7940(4) 0.6264(3) 0.0404(11) Uani 1 1 d .
H16 H 0.036568 0.847242 0.611306 0.048 Uiso 1 1 calc R
C17 C 0.1424(4) 0.7572(3) 0.5856(3) 0.0349(10) Uani 1 1 d .
H17 H 0.154099 0.784289 0.541928 0.042 Uiso 1 1 calc R
O8 O 0.5050(2) 0.5323(2) 0.66898(16) 0.0285(6) Uani 1 1 d .
O9 O 0.6073(2) 0.4123(2) 0.68805(16) 0.0295(6) Uani 1 1 d .
C18 C 0.5666(3) 0.4795(3) 0.7085(2) 0.0270(9) Uani 1 1 d .
C19 C 0.5868(4) 0.5031(3) 0.7873(2) 0.0302(9) Uani 1 1 d .
C20 C 0.5034(4) 0.5206(3) 0.8238(3) 0.0378(11) Uani 1 1 d .
H20 H 0.433408 0.517726 0.799136 0.045 Uiso 1 1 calc R
C21 C 0.5238(5) 0.5426(4) 0.8976(3) 0.0479(13) Uani 1 1 d .
H21 H 0.467424 0.552415 0.923520 0.057 Uiso 1 1 calc R
C22 C 0.6254(5) 0.5497(4) 0.9319(3) 0.0481(14) Uani 1 1 d .
H22 H 0.638624 0.565067 0.981684 0.058 Uiso 1 1 calc R
C23 C 0.7093(5) 0.5350(4) 0.8955(3) 0.0489(14) Uani 1 1 d .
H23 H 0.779153 0.542346 0.919464 0.059 Uiso 1 1 calc R
C24 C 0.6896(4) 0.5091(3) 0.8231(3) 0.0378(11) Uani 1 1 d .
H24 H 0.746318 0.495661 0.798291 0.045 Uiso 1 1 calc R
O10 O 0.2407(2) 0.7281(2) 0.35960(18) 0.0321(7) Uani 1 1 d .
O11 O 0.2160(3) 0.5905(2) 0.38978(18) 0.0345(7) Uani 1 1 d .
C25 C 0.1813(4) 0.6631(3) 0.3590(2) 0.0309(9) Uani 1 1 d .
C26 C 0.0706(4) 0.6676(3) 0.3228(3) 0.0310(9) Uani 1 1 d .
C27 C 0.0265(4) 0.7494(3) 0.3017(2) 0.0335(10) Uani 1 1 d .
H27 H 0.066951 0.801376 0.311602 0.040 Uiso 1 1 calc R
C28 C -0.0758(4) 0.7547(4) 0.2665(3) 0.0388(11) Uani 1 1 d .
H28 H -0.105669 0.810291 0.252537 0.047 Uiso 1 1 calc R
C29 C -0.1343(4) 0.6794(4) 0.2518(3) 0.0427(12) Uani 1 1 d .
H29 H -0.204016 0.683322 0.226623 0.051 Uiso 1 1 calc R
C30 C -0.0919(4) 0.5969(4) 0.2736(3) 0.0448(12) Uani 1 1 d .
H30 H -0.132909 0.545167 0.264107 0.054 Uiso 1 1 calc R
C31 C 0.0107(4) 0.5917(3) 0.3093(3) 0.0384(11) Uani 1 1 d .
H31 H 0.039974 0.536293 0.324497 0.046 Uiso 1 1 calc R
N3 N 0.4504(3) 0.8373(3) 0.3838(2) 0.0351(9) Uani 1 1 d .
O12 O 0.4542(3) 0.7724(2) 0.34176(19) 0.0362(7) Uani 1 1 d .
O13 O 0.4353(3) 0.8192(2) 0.4476(2) 0.0410(8) Uani 1 1 d .
O14 O 0.4601(4) 0.9129(3) 0.3636(2) 0.0563(11) Uani 1 1 d .
N41 N 0.2463(6) 0.0394(5) 0.6387(4) 0.0766(18) Uani 1 1 d .
C41 C 0.3017(5) -0.0031(4) 0.6117(3) 0.0532(14) Uani 1 1 d .
C42 C 0.3735(5) -0.0565(5) 0.5780(4) 0.0593(16) Uani 1 1 d .
H42A H 0.408026 -0.019803 0.545814 0.089 Uiso 1 1 calc GR
H42B H 0.334544 -0.103629 0.550065 0.089 Uiso 1 1 calc GR
H42C H 0.426453 -0.082063 0.615474 0.089 Uiso 1 1 calc GR
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'
Mn Mn 0.3368 0.7283 '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
O1 Tb1 O2 72.38(10) 3_666 .
O1 Tb1 O4 72.42(10) 3_666 .
O1 Tb1 O7 87.57(11) 3_666 .
O1 Tb1 O9 80.94(10) 3_666 3_666
O1 Tb1 O10 124.81(11) 3_666 .
O1 Tb1 O11 72.77(10) 3_666 .
O1 Tb1 O12 147.34(11) 3_666 .
O1 Tb1 O13 149.87(11) 3_666 .
O2 Tb1 O11 127.48(11) . .
O2 Tb1 O12 113.09(11) . .
O2 Tb1 O13 77.70(11) . .
O4 Tb1 O2 65.91(10) . .
O4 Tb1 O11 134.55(10) . .
O4 Tb1 O12 80.64(10) . .
O4 Tb1 O13 98.56(12) . .
O7 Tb1 O2 71.18(11) . .
O7 Tb1 O4 136.33(10) . .
O7 Tb1 O9 140.64(12) . 3_666
O7 Tb1 O10 75.26(11) . .
O7 Tb1 O11 69.31(12) . .
O7 Tb1 O12 125.02(11) . .
O7 Tb1 O13 79.54(12) . .
O9 Tb1 O2 137.68(10) 3_666 .
O9 Tb1 O4 75.12(10) 3_666 .
O9 Tb1 O10 80.83(11) 3_666 .
O9 Tb1 O11 71.34(11) 3_666 .
O9 Tb1 O12 74.46(11) 3_666 .
O9 Tb1 O13 125.46(11) 3_666 .
O10 Tb1 O2 141.47(11) . .
O10 Tb1 O4 147.67(10) . .
O10 Tb1 O11 52.05(11) . .
O10 Tb1 O12 72.25(11) . .
O10 Tb1 O13 78.13(12) . .
O12 Tb1 O11 117.56(11) . .
O13 Tb1 O11 125.79(12) . .
O13 Tb1 O12 51.29(12) . .
O1 Mn1 O1 81.51(13) 3_666 .
O1 Mn1 O2 87.92(13) 3_666 .
O1 Mn1 O2 86.90(12) . .
O1 Mn1 O4 86.53(12) . 3_666
O1 Mn1 O4 89.37(12) 3_666 3_666
O1 Mn1 O6 95.22(13) 3_666 .
O1 Mn1 O6 176.23(13) . .
O1 Mn1 O8 178.59(14) 3_666 .
O4 Mn1 O2 173.20(12) 3_666 .
O6 Mn1 O2 91.13(13) . .
O6 Mn1 O4 95.33(13) . 3_666
O8 Mn1 O1 98.67(13) . .
O8 Mn1 O2 93.49(13) . .
O8 Mn1 O4 89.25(12) . 3_666
O8 Mn1 O6 84.65(13) . .
O1 Mn2 N1 140.82(13) . .
O1 Mn2 N2 142.47(12) . .
O1 Mn2 O3 78.84(11) . .
N1 Mn2 N2 76.71(14) . .
O2 Mn2 O1 79.95(11) . .
O2 Mn2 N1 79.68(13) . .
O2 Mn2 N2 116.08(13) . .
O2 Mn2 O3 101.11(12) . .
O2 Mn2 O4 75.07(12) . .
O2 Mn2 O5 169.86(13) . .
O3 Mn2 N1 72.75(13) . .
O3 Mn2 N2 125.84(13) . .
O4 Mn2 O1 77.14(11) . .
O4 Mn2 N1 128.24(13) . .
O4 Mn2 N2 75.19(12) . .
O4 Mn2 O3 155.99(12) . .
O4 Mn2 O5 104.08(13) . .
O5 Mn2 O1 90.00(12) . .
O5 Mn2 N1 107.89(14) . .
O5 Mn2 N2 72.90(13) . .
O5 Mn2 O3 75.45(13) . .
Mn1 O1 Tb1 104.33(13) 3_666 3_666
Mn1 O1 Tb1 103.14(12) . 3_666
Mn1 O1 Mn1 98.50(13) 3_666 .
Mn1 O1 Mn2 96.58(12) . .
Mn1 O1 Mn2 98.58(12) 3_666 .
Mn2 O1 Tb1 146.95(14) . 3_666
C1 N1 Mn2 108.4(3) . .
C1 N1 C5 108.3(4) . .
C3 N1 Mn2 103.6(3) . .
C3 N1 C1 113.6(4) . .
C3 N1 C5 111.4(4) . .
C5 N1 Mn2 111.4(3) . .
N1 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
N1 C1 C2 112.6(4) . .
H1A C1 H1B 107.8 . .
C2 C1 H1A 109.1 . .
C2 C1 H1B 109.1 . .
C1 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 108.0 . .
N2 C2 C1 111.5(4) . .
N2 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C2 N2 Mn2 107.7(3) . .
C2 N2 C7 110.6(4) . .
C2 N2 C9 109.7(4) . .
C7 N2 Mn2 107.9(3) . .
C7 N2 C9 111.5(4) . .
C9 N2 Mn2 109.4(3) . .
N1 C3 H3A 109.3 . .
N1 C3 H3B 109.3 . .
N1 C3 C4 111.6(4) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C3 C4 H4A 109.6 . .
C3 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
O2 C4 C3 110.4(4) . .
O2 C4 H4A 109.6 . .
O2 C4 H4B 109.6 . .
Mn1 O2 Tb1 90.41(11) . .
Mn2 O2 Tb1 110.47(13) . .
Mn2 O2 Mn1 94.33(12) . .
C4 O2 Tb1 127.1(3) . .
C4 O2 Mn1 118.5(3) . .
C4 O2 Mn2 110.2(3) . .
N1 C5 H5A 109.6 . .
N1 C5 H5B 109.6 . .
H5A C5 H5B 108.1 . .
C6 C5 N1 110.2(4) . .
C6 C5 H5A 109.6 . .
C6 C5 H5B 109.6 . .
C5 C6 H6A 110.6 . .
C5 C6 H6B 110.6 . .
H6A C6 H6B 108.8 . .
O3 C6 C5 105.5(4) . .
O3 C6 H6A 110.6 . .
O3 C6 H6B 110.6 . .
Mn2 O3 H3 96(4) . .
C6 O3 Mn2 109.4(3) . .
C6 O3 H3 118(4) . .
N2 C7 H7A 109.1 . .
N2 C7 H7B 109.1 . .
N2 C7 C8 112.5(4) . .
H7A C7 H7B 107.8 . .
C8 C7 H7A 109.1 . .
C8 C7 H7B 109.1 . .
C7 C8 H8A 109.7 . .
C7 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
O4 C8 C7 109.6(4) . .
O4 C8 H8A 109.7 . .
O4 C8 H8B 109.7 . .
Mn1 O4 Tb1 93.73(11) 3_666 .
Mn1 O4 Mn2 92.81(11) 3_666 .
Mn2 O4 Tb1 108.48(12) . .
C8 O4 Tb1 124.8(3) . .
C8 O4 Mn1 118.0(3) . 3_666
C8 O4 Mn2 113.3(2) . .
N2 C9 H9A 109.1 . .
N2 C9 H9B 109.1 . .
N2 C9 C10 112.7(4) . .
H9A C9 H9B 107.8 . .
C10 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C9 C10 H10A 110.5 . .
C9 C10 H10B 110.5 . .
H10A C10 H10B 108.6 . .
O5 C10 C9 106.4(4) . .
O5 C10 H10A 110.5 . .
O5 C10 H10B 110.5 . .
Mn2 O5 H5 108(4) . .
C10 O5 Mn2 116.0(3) . .
C10 O5 H5 126(4) . .
C11 O6 Mn1 126.4(3) . .
C11 O7 Tb1 132.4(3) . .
O6 C11 C12 116.6(4) . .
O7 C11 O6 125.3(4) . .
O7 C11 C12 118.0(4) . .
C13 C12 C11 121.2(4) . .
C17 C12 C11 118.4(4) . .
C17 C12 C13 120.4(4) . .
C12 C13 H13 120.1 . .
C14 C13 C12 119.8(5) . .
C14 C13 H13 120.1 . .
C13 C14 H14 120.1 . .
C15 C14 C13 119.7(5) . .
C15 C14 H14 120.1 . .
C14 C15 H15 119.5 . .
C14 C15 C16 121.1(5) . .
C16 C15 H15 119.5 . .
C15 C16 H16 120.2 . .
C15 C16 C17 119.5(5) . .
C17 C16 H16 120.2 . .
C12 C17 C16 119.5(5) . .
C12 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C18 O8 Mn1 127.8(3) . .
C18 O9 Tb1 134.6(3) . 3_666
O8 C18 C19 114.5(4) . .
O9 C18 O8 126.5(4) . .
O9 C18 C19 119.1(4) . .
C20 C19 C18 120.1(4) . .
C20 C19 C24 120.3(4) . .
C24 C19 C18 119.6(4) . .
C19 C20 H20 120.3 . .
C19 C20 C21 119.3(5) . .
C21 C20 H20 120.3 . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.8(5) . .
C22 C21 H21 120.1 . .
C21 C22 H22 119.3 . .
C21 C22 C23 121.3(5) . .
C23 C22 H22 119.3 . .
C22 C23 H23 120.4 . .
C22 C23 C24 119.2(5) . .
C24 C23 H23 120.4 . .
C19 C24 C23 119.9(5) . .
C19 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C25 O10 Tb1 97.7(3) . .
C25 O11 Tb1 90.1(3) . .
O10 C25 Tb1 56.9(2) . .
O10 C25 O11 120.2(4) . .
O10 C25 C26 120.9(4) . .
O11 C25 Tb1 63.3(2) . .
O11 C25 C26 118.9(4) . .
C26 C25 Tb1 177.6(3) . .
C27 C26 C25 119.2(4) . .
C31 C26 C25 120.9(4) . .
C31 C26 C27 119.8(5) . .
C26 C27 H27 120.0 . .
C28 C27 C26 120.1(5) . .
C28 C27 H27 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 C27 120.1(5) . .
C29 C28 H28 120.0 . .
C28 C29 H29 119.7 . .
C28 C29 C30 120.6(5) . .
C30 C29 H29 119.7 . .
C29 C30 H30 120.4 . .
C31 C30 C29 119.3(5) . .
C31 C30 H30 120.4 . .
C26 C31 H31 119.9 . .
C30 C31 C26 120.1(5) . .
C30 C31 H31 119.9 . .
O12 N3 Tb1 58.5(2) . .
O12 N3 O13 116.3(4) . .
O13 N3 Tb1 58.3(2) . .
O14 N3 Tb1 172.7(4) . .
O14 N3 O12 121.6(4) . .
O14 N3 O13 122.2(4) . .
N3 O12 Tb1 95.8(3) . .
N3 O13 Tb1 96.0(3) . .
N41 C41 C42 179.2(8) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.313(3) 3_666
Tb1 O2 2.472(3) .
Tb1 O4 2.471(3) .
Tb1 O7 2.348(3) .
Tb1 O9 2.381(3) 3_666
Tb1 O10 2.442(3) .
Tb1 O11 2.580(3) .
Tb1 O12 2.495(3) .
Tb1 O13 2.489(4) .
Mn1 O1 1.870(3) 3_666
Mn1 O1 1.985(3) .
Mn1 O2 2.190(3) .
Mn1 O4 2.140(3) 3_666
Mn1 O6 2.035(3) .
Mn1 O8 1.958(3) .
Mn2 O1 2.296(3) .
Mn2 N1 2.321(4) .
Mn2 N2 2.396(4) .
Mn2 O2 2.177(3) .
Mn2 O3 2.320(3) .
Mn2 O4 2.236(3) .
Mn2 O5 2.258(3) .
N1 C1 1.479(6) .
N1 C3 1.475(6) .
N1 C5 1.505(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.512(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 N2 1.483(6) .
N2 C7 1.490(6) .
N2 C9 1.491(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.520(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 O2 1.441(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.491(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 O3 1.436(5) .
O3 H3 0.86(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.518(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 O4 1.424(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.510(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 O5 1.432(6) .
O5 H5 0.85(3) .
O6 C11 1.286(6) .
O7 C11 1.245(6) .
C11 C12 1.500(6) .
C12 C13 1.394(7) .
C12 C17 1.391(7) .
C13 H13 0.9500 .
C13 C14 1.389(7) .
C14 H14 0.9500 .
C14 C15 1.380(8) .
C15 H15 0.9500 .
C15 C16 1.386(8) .
C16 H16 0.9500 .
C16 C17 1.397(7) .
C17 H17 0.9500 .
O8 C18 1.282(5) .
O9 C18 1.240(5) .
C18 C19 1.501(6) .
C19 C20 1.390(7) .
C19 C24 1.394(7) .
C20 H20 0.9500 .
C20 C21 1.406(7) .
C21 H21 0.9500 .
C21 C22 1.373(9) .
C22 H22 0.9500 .
C22 C23 1.388(9) .
C23 H23 0.9500 .
C23 C24 1.396(7) .
C24 H24 0.9500 .
O10 C25 1.251(6) .
O11 C25 1.295(6) .
C25 C26 1.485(7) .
C26 C27 1.401(7) .
C26 C31 1.391(7) .
C27 H27 0.9500 .
C27 C28 1.384(7) .
C28 H28 0.9500 .
C28 C29 1.377(8) .
C29 H29 0.9500 .
C29 C30 1.406(8) .
C30 H30 0.9500 .
C30 C31 1.389(7) .
C31 H31 0.9500 .
N3 O12 1.268(5) .
N3 O13 1.272(6) .
N3 O14 1.224(5) .
N41 C41 1.141(9) .
C41 C42 1.451(9) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 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
_geom_hbond_publ_flag
O3 H3 O11 0.86(3) 1.84(4) 2.696(5) 169(6) 3_666 yes
O5 H5 O11 0.85(3) 1.96(4) 2.756(5) 157(6) 3_666 yes
