#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:24:32 +0300 (Tue, 05 May 2020) $
#$Revision: 251641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703723.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_7703723
loop_
_publ_author_name
'Mayans, Júlia'
'Font-Bardia, Mercè'
'Escuer, Albert'
_publ_section_title
;
 Na₂MnLnIII clusters with a non-equivalent core:
 chiral vs. meso isomerism.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4216
_journal_page_last               4219
_journal_paper_doi               10.1039/d0dt00540a
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C96 H93 Br6 Mn6 N6 Na2 O20 Tb, Br, 3(O) [+ solvent]'
_chemical_formula_sum            'C96 H99 Br7 Mn6 N6 Na2 O23 Tb'
_chemical_formula_weight         2798.72
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-12 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.9312(3)
_cell_length_b                   19.9312(3)
_cell_length_c                   28.8052(8)
_cell_measurement_reflns_used    6102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.46
_cell_volume                     9909.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            14655
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.464
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    3.263
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       prism
_exptl_crystal_F_000             4149
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/ACN/diethylether'
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.722
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details
;
 Flack x determined using 2981 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.983
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                6888
_reflns_number_total             7725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00540a2.cif
_cod_data_source_block           mo_i06ub117_01_aa_sq_s
_cod_depositor_comments
'Adding full bibliography for 7703720--7703725.cif.'
_cod_original_cell_volume        9909.9(4)
_cod_database_code               7703723
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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 0.666667 0.333333 0.52900(2) 0.01598(17) Uani 1 3 d S T P . .
Na1 Na 0.666667 0.333333 0.74126(19) 0.0175(12) Uani 1 3 d S T P . .
N1 N 0.6258(4) 0.5026(4) 0.6328(2) 0.0144(14) Uani 1 1 d . . . . .
O1 O 0.6547(3) 0.4214(3) 0.57594(18) 0.0105(11) Uani 1 1 d . . . . .
C1 C 0.6776(5) 0.4975(5) 0.5578(3) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.667926 0.494788 0.523987 0.028 Uiso 1 1 calc R U . . .
H1B H 0.733488 0.533233 0.563416 0.028 Uiso 1 1 calc R U . . .
Mn1 Mn 0.64837(7) 0.41770(7) 0.64109(4) 0.0121(3) Uani 1 1 d . U . . .
Br1 Br 0.80931(5) 0.50946(5) 0.64288(3) 0.0219(2) Uani 1 1 d . U . . .
Na2 Na 0.666667 0.333333 0.3263(2) 0.0231(13) Uani 1 3 d S T P . .
N2 N 0.8656(4) 0.5239(4) 0.4329(2) 0.0131(14) Uani 1 1 d . . . . .
O2 O 0.6381(3) 0.4209(3) 0.70644(19) 0.0165(12) Uani 1 1 d . . . . .
C2 C 0.6298(5) 0.5261(5) 0.5828(3) 0.0168(17) Uani 1 1 d . . . . .
H2 H 0.576146 0.497827 0.569743 0.020 Uiso 1 1 calc R U . . .
Br2 Br 0.82593(6) 0.33757(6) 0.42566(3) 0.0326(2) Uani 1 1 d . U . . .
Mn2 Mn 0.76260(6) 0.43049(6) 0.42738(4) 0.0116(3) Uani 1 1 d . U . . .
O6 O 0.7127(4) 0.4462(4) 0.2798(2) 0.0365(17) Uani 1 1 d . . . . .
C6 C 0.7277(9) 0.7679(8) 0.5511(5) 0.065(4) Uani 1 1 d . U . . .
H6 H 0.749995 0.820869 0.542610 0.078 Uiso 1 1 calc R U . . .
C5 C 0.6588(9) 0.7138(8) 0.5301(4) 0.053(3) Uani 1 1 d . . . . .
H5 H 0.633043 0.730069 0.509052 0.063 Uiso 1 1 calc R U . . .
O5 O 0.7671(3) 0.4412(3) 0.3627(2) 0.0175(13) Uani 1 1 d . . . . .
C4 C 0.6276(6) 0.6345(6) 0.5403(3) 0.033(2) Uani 1 1 d . . . . .
H4 H 0.582898 0.596393 0.524477 0.040 Uiso 1 1 calc R U . . .
O4 O 0.7677(3) 0.4348(3) 0.49359(19) 0.0135(12) Uani 1 1 d . . . . .
C3 C 0.6631(6) 0.6130(5) 0.5738(3) 0.027(2) Uani 1 1 d . . . . .
O3 O 0.5941(4) 0.3709(4) 0.7898(2) 0.0298(15) Uani 1 1 d . . . . .
C7 C 0.7658(7) 0.7468(7) 0.5846(4) 0.049(3) Uani 1 1 d . U . . .
H7 H 0.812986 0.784127 0.598653 0.059 Uiso 1 1 calc R U . . .
O7 O 0.666667 0.333333 0.6446(3) 0.010(2) Uani 1 3 d S T P . .
C8 C 0.7301(6) 0.6679(6) 0.5961(4) 0.036(2) Uani 1 1 d . . . . .
H8 H 0.752247 0.651639 0.619586 0.044 Uiso 1 1 calc R U . . .
O8 O 0.666667 0.333333 0.4319(4) 0.018(2) Uani 1 3 d S T P . .
C9 C 0.6066(5) 0.5349(5) 0.6651(3) 0.0175(18) Uani 1 1 d . . . . .
H9 H 0.601924 0.578311 0.656308 0.021 Uiso 1 1 calc R U . . .
C10 C 0.5916(5) 0.5118(5) 0.7124(3) 0.0213(19) Uani 1 1 d . . . . .
C11 C 0.5597(5) 0.5466(6) 0.7394(3) 0.030(2) Uani 1 1 d . . . . .
H11 H 0.548492 0.584085 0.727035 0.036 Uiso 1 1 calc R U . . .
Br3 Br 0.666667 0.333333 0.07330(10) 0.0772(7) Uani 1 3 d S T P . .
C12 C 0.5444(6) 0.5224(6) 0.7876(4) 0.040(3) Uani 1 1 d . . . . .
H12 H 0.526688 0.547677 0.808020 0.048 Uiso 1 1 calc R U . . .
C16 C 0.5593(9) 0.3366(8) 0.8355(4) 0.062(4) Uani 1 1 d . . . . .
H16A H 0.504899 0.323324 0.835918 0.092 Uiso 1 1 calc R U . . .
H16B H 0.587582 0.374175 0.860176 0.092 Uiso 1 1 calc R U . . .
H16C H 0.562608 0.289706 0.840632 0.092 Uiso 1 1 calc R U . . .
C15 C 0.6049(5) 0.4531(5) 0.7298(3) 0.0181(18) Uani 1 1 d . . . . .
C14 C 0.5827(5) 0.4294(5) 0.7761(3) 0.022(2) Uani 1 1 d . . . . .
C13 C 0.5545(6) 0.4659(6) 0.8037(3) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.542019 0.450274 0.835138 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8325(5) 0.5017(5) 0.5114(3) 0.0164(18) Uani 1 1 d . . . . .
H17A H 0.845396 0.491118 0.542736 0.020 Uiso 1 1 calc R U . . .
H17B H 0.820953 0.544446 0.513828 0.020 Uiso 1 1 calc R U . . .
C18 C 0.8998(5) 0.5243(5) 0.4790(3) 0.023(2) Uani 1 1 d . . . . .
H18 H 0.910317 0.480239 0.478778 0.028 Uiso 1 1 calc R U . . .
C19 C 0.9766(5) 0.5972(5) 0.4903(3) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.9799(6) 0.6544(6) 0.5162(4) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.933187 0.652052 0.525857 0.051 Uiso 1 1 calc R U . . .
O1W O 0.5674(11) 0.2903(13) 0.9306(7) 0.086(7) Uani 0.5 1 d . . P . .
C21 C 1.0517(8) 0.7183(7) 0.5295(5) 0.062(3) Uani 1 1 d . U . . .
H21 H 1.052779 0.756256 0.549932 0.074 Uiso 1 1 calc R U . . .
C22 C 1.1153(10) 0.7256(9) 0.5144(6) 0.072(4) Uani 1 1 d . U . . .
H22 H 1.162483 0.770924 0.522438 0.086 Uiso 1 1 calc R U . . .
C23 C 1.1182(8) 0.6750(10) 0.4891(6) 0.082(5) Uani 1 1 d . U . . .
H23 H 1.167335 0.682519 0.480093 0.099 Uiso 1 1 calc R U . . .
C24 C 1.0449(6) 0.6019(7) 0.4727(4) 0.052(3) Uani 1 1 d . U . . .
H24A H 1.043135 0.601792 0.438332 0.062 Uiso 1 1 calc R U . . .
H24B H 1.047325 0.555677 0.482687 0.062 Uiso 1 1 calc R U . . .
C25 C 0.9009(5) 0.5787(5) 0.4021(3) 0.0218(19) Uani 1 1 d . . . . .
H25 H 0.949588 0.622221 0.409902 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8687(5) 0.5760(5) 0.3561(3) 0.0211(19) Uani 1 1 d . . . . .
C27 C 0.9070(5) 0.6421(5) 0.3280(3) 0.029(2) Uani 1 1 d . . . . .
H27 H 0.950557 0.686962 0.340299 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8842(6) 0.6441(6) 0.2842(3) 0.028(2) Uani 1 1 d . . . . .
H28 H 0.912499 0.689153 0.265643 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8204(6) 0.5810(6) 0.2667(3) 0.030(2) Uani 1 1 d . . . . .
H29 H 0.803348 0.582760 0.236126 0.037 Uiso 1 1 calc R U . . .
C30 C 0.7789(5) 0.5125(5) 0.2936(3) 0.0218(19) Uani 1 1 d . . . . .
O2W O 0.9400(14) 0.4386(16) 0.3155(7) 0.108(9) Uani 0.5 1 d . . P . .
C31 C 0.8041(5) 0.5086(5) 0.3383(3) 0.0181(18) Uani 1 1 d . . . . .
C32 C 0.6894(9) 0.4540(8) 0.2346(5) 0.068(4) Uani 1 1 d . . . . .
H32A H 0.725959 0.454271 0.211789 0.102 Uiso 1 1 calc R U . . .
H32B H 0.688571 0.502655 0.232538 0.102 Uiso 1 1 calc R U . . .
H32C H 0.637435 0.410392 0.228300 0.102 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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'
Na Na 0.0362 0.0249 '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
O4 Tb1 O4 101.24(17) 3_665 . ?
O4 Tb1 O4 101.24(17) 3_665 2_655 ?
O4 Tb1 O4 101.24(17) . 2_655 ?
O4 Tb1 O1 88.21(19) 3_665 3_665 ?
O4 Tb1 O1 80.55(18) . 3_665 ?
O4 Tb1 O1 169.8(2) 2_655 3_665 ?
O4 Tb1 O1 80.55(18) 3_665 2_655 ?
O4 Tb1 O1 169.8(2) . 2_655 ?
O4 Tb1 O1 88.21(19) 2_655 2_655 ?
O1 Tb1 O1 89.46(18) 3_665 2_655 ?
O4 Tb1 O1 169.8(2) 3_665 . ?
O4 Tb1 O1 88.21(19) . . ?
O4 Tb1 O1 80.54(18) 2_655 . ?
O1 Tb1 O1 89.46(18) 3_665 . ?
O1 Tb1 O1 89.46(18) 2_655 . ?
O4 Tb1 O8 63.19(14) 3_665 . ?
O4 Tb1 O8 63.19(14) . . ?
O4 Tb1 O8 63.19(14) 2_655 . ?
O1 Tb1 O8 125.65(13) 3_665 . ?
O1 Tb1 O8 125.65(13) 2_655 . ?
O1 Tb1 O8 125.64(13) . . ?
O4 Tb1 Mn2 29.87(14) 3_665 3_665 ?
O4 Tb1 Mn2 82.24(14) . 3_665 ?
O4 Tb1 Mn2 82.62(14) 2_655 3_665 ?
O1 Tb1 Mn2 107.63(13) 3_665 3_665 ?
O1 Tb1 Mn2 103.11(13) 2_655 3_665 ?
O1 Tb1 Mn2 158.62(13) . 3_665 ?
O8 Tb1 Mn2 33.321(19) . 3_665 ?
O4 Tb1 Mn2 82.24(14) 3_665 2_655 ?
O4 Tb1 Mn2 82.61(14) . 2_655 ?
O4 Tb1 Mn2 29.87(14) 2_655 2_655 ?
O1 Tb1 Mn2 158.62(13) 3_665 2_655 ?
O1 Tb1 Mn2 107.63(13) 2_655 2_655 ?
O1 Tb1 Mn2 103.11(13) . 2_655 ?
O8 Tb1 Mn2 33.321(19) . 2_655 ?
Mn2 Tb1 Mn2 56.81(3) 3_665 2_655 ?
O4 Tb1 Mn2 82.61(14) 3_665 . ?
O4 Tb1 Mn2 29.87(14) . . ?
O4 Tb1 Mn2 82.24(14) 2_655 . ?
O1 Tb1 Mn2 103.11(13) 3_665 . ?
O1 Tb1 Mn2 158.62(13) 2_655 . ?
O1 Tb1 Mn2 107.63(13) . . ?
O8 Tb1 Mn2 33.320(19) . . ?
Mn2 Tb1 Mn2 56.81(3) 3_665 . ?
Mn2 Tb1 Mn2 56.81(3) 2_655 . ?
O2 Na1 O2 102.6(2) . 3_665 ?
O2 Na1 O2 102.6(2) . 2_655 ?
O2 Na1 O2 102.6(2) 3_665 2_655 ?
O2 Na1 O3 66.5(2) . . ?
O2 Na1 O3 149.8(2) 3_665 . ?
O2 Na1 O3 107.2(2) 2_655 . ?
O2 Na1 O3 107.2(2) . 3_665 ?
O2 Na1 O3 66.5(2) 3_665 3_665 ?
O2 Na1 O3 149.8(2) 2_655 3_665 ?
O3 Na1 O3 89.1(3) . 3_665 ?
O2 Na1 O3 149.8(2) . 2_655 ?
O2 Na1 O3 107.2(2) 3_665 2_655 ?
O2 Na1 O3 66.5(2) 2_655 2_655 ?
O3 Na1 O3 89.1(3) . 2_655 ?
O3 Na1 O3 89.1(3) 3_665 2_655 ?
O2 Na1 O7 64.35(18) . . ?
O2 Na1 O7 64.35(18) 3_665 . ?
O2 Na1 O7 64.35(18) 2_655 . ?
O3 Na1 O7 125.88(19) . . ?
O3 Na1 O7 125.89(19) 3_665 . ?
O3 Na1 O7 125.89(19) 2_655 . ?
O2 Na1 Mn1 81.61(19) . 2_655 ?
O2 Na1 Mn1 85.1(2) 3_665 2_655 ?
O2 Na1 Mn1 31.25(16) 2_655 2_655 ?
O3 Na1 Mn1 118.96(17) . 2_655 ?
O3 Na1 Mn1 151.38(19) 3_665 2_655 ?
O3 Na1 Mn1 96.25(17) 2_655 2_655 ?
O7 Na1 Mn1 33.23(5) . 2_655 ?
O2 Na1 Mn1 85.1(2) . 3_665 ?
O2 Na1 Mn1 31.25(16) 3_665 3_665 ?
O2 Na1 Mn1 81.61(19) 2_655 3_665 ?
O3 Na1 Mn1 151.38(19) . 3_665 ?
O3 Na1 Mn1 96.25(17) 3_665 3_665 ?
O3 Na1 Mn1 118.96(17) 2_655 3_665 ?
O7 Na1 Mn1 33.23(5) . 3_665 ?
Mn1 Na1 Mn1 56.67(9) 2_655 3_665 ?
O2 Na1 Mn1 31.25(16) . . ?
O2 Na1 Mn1 81.61(19) 3_665 . ?
O2 Na1 Mn1 85.1(2) 2_655 . ?
O3 Na1 Mn1 96.25(16) . . ?
O3 Na1 Mn1 118.96(17) 3_665 . ?
O3 Na1 Mn1 151.38(19) 2_655 . ?
O7 Na1 Mn1 33.23(5) . . ?
Mn1 Na1 Mn1 56.67(9) 2_655 . ?
Mn1 Na1 Mn1 56.67(9) 3_665 . ?
C9 N1 C2 121.1(7) . . ?
C9 N1 Mn1 126.4(6) . . ?
C2 N1 Mn1 112.5(5) . . ?
C1 O1 Mn1 112.4(5) . . ?
C1 O1 Tb1 119.1(5) . . ?
Mn1 O1 Tb1 125.6(2) . . ?
O1 C1 C2 107.2(7) . . ?
O1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
O1 Mn1 O7 92.8(3) . . ?
O1 Mn1 O2 174.3(2) . . ?
O7 Mn1 O2 92.8(3) . . ?
O1 Mn1 N1 83.4(2) . . ?
O7 Mn1 N1 175.7(3) . . ?
O2 Mn1 N1 90.9(3) . . ?
O1 Mn1 Br1 87.70(17) . . ?
O7 Mn1 Br1 84.96(4) . . ?
O2 Mn1 Br1 93.90(18) . . ?
N1 Mn1 Br1 96.93(19) . . ?
O1 Mn1 Br1 94.35(17) . 2_655 ?
O7 Mn1 Br1 83.67(4) . 2_655 ?
O2 Mn1 Br1 85.16(17) . 2_655 ?
N1 Mn1 Br1 94.52(19) . 2_655 ?
Br1 Mn1 Br1 168.53(5) . 2_655 ?
O1 Mn1 Na1 146.37(16) . . ?
O7 Mn1 Na1 53.7(3) . . ?
O2 Mn1 Na1 39.30(17) . . ?
N1 Mn1 Na1 130.1(2) . . ?
Br1 Mn1 Na1 86.38(3) . . ?
Br1 Mn1 Na1 85.69(4) 2_655 . ?
Mn1 Br1 Mn1 71.26(5) . 3_665 ?
O5 Na2 O5 101.4(2) 2_655 . ?
O5 Na2 O5 101.4(2) 2_655 3_665 ?
O5 Na2 O5 101.4(2) . 3_665 ?
O5 Na2 O6 155.2(2) 2_655 3_665 ?
O5 Na2 O6 102.8(2) . 3_665 ?
O5 Na2 O6 68.4(2) 3_665 3_665 ?
O5 Na2 O6 102.8(2) 2_655 . ?
O5 Na2 O6 68.4(2) . . ?
O5 Na2 O6 155.2(2) 3_665 . ?
O6 Na2 O6 91.2(3) 3_665 . ?
O5 Na2 O6 68.4(2) 2_655 2_655 ?
O5 Na2 O6 155.2(2) . 2_655 ?
O5 Na2 O6 102.8(2) 3_665 2_655 ?
O6 Na2 O6 91.2(3) 3_665 2_655 ?
O6 Na2 O6 91.2(3) . 2_655 ?
O5 Na2 Mn2 83.8(2) 2_655 . ?
O5 Na2 Mn2 29.89(16) . . ?
O5 Na2 Mn2 81.3(2) 3_665 . ?
O6 Na2 Mn2 115.33(19) 3_665 . ?
O6 Na2 Mn2 95.76(18) . . ?
O6 Na2 Mn2 152.3(2) 2_655 . ?
O5 Na2 Mn2 81.3(2) 2_655 3_665 ?
O5 Na2 Mn2 83.8(2) . 3_665 ?
O5 Na2 Mn2 29.90(16) 3_665 3_665 ?
O6 Na2 Mn2 95.75(18) 3_665 3_665 ?
O6 Na2 Mn2 152.3(2) . 3_665 ?
O6 Na2 Mn2 115.33(19) 2_655 3_665 ?
Mn2 Na2 Mn2 57.05(9) . 3_665 ?
O5 Na2 Mn2 29.89(16) 2_655 2_655 ?
O5 Na2 Mn2 81.3(2) . 2_655 ?
O5 Na2 Mn2 83.8(2) 3_665 2_655 ?
O6 Na2 Mn2 152.3(2) 3_665 2_655 ?
O6 Na2 Mn2 115.33(19) . 2_655 ?
O6 Na2 Mn2 95.75(18) 2_655 2_655 ?
Mn2 Na2 Mn2 57.05(9) . 2_655 ?
Mn2 Na2 Mn2 57.05(9) 3_665 2_655 ?
C25 N2 C18 123.1(7) . . ?
C25 N2 Mn2 127.3(6) . . ?
C18 N2 Mn2 109.6(5) . . ?
C15 O2 Mn1 127.8(5) . . ?
C15 O2 Na1 121.3(5) . . ?
Mn1 O2 Na1 109.4(3) . . ?
N1 C2 C1 106.5(6) . . ?
N1 C2 C3 115.9(7) . . ?
C1 C2 C3 110.3(7) . . ?
N1 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C3 C2 H2 108.0 . . ?
Mn2 Br2 Mn2 75.01(5) . 3_665 ?
O5 Mn2 O4 172.0(2) . . ?
O5 Mn2 O8 98.5(3) . . ?
O4 Mn2 O8 89.0(3) . . ?
O5 Mn2 N2 90.2(2) . . ?
O4 Mn2 N2 82.5(2) . . ?
O8 Mn2 N2 169.9(3) . . ?
O5 Mn2 Br2 92.72(17) . . ?
O4 Mn2 Br2 90.93(16) . . ?
O8 Mn2 Br2 83.22(5) . . ?
N2 Mn2 Br2 91.52(19) . . ?
O5 Mn2 Br2 86.44(17) . 2_655 ?
O4 Mn2 Br2 91.89(16) . 2_655 ?
O8 Mn2 Br2 81.94(4) . 2_655 ?
N2 Mn2 Br2 103.62(19) . 2_655 ?
Br2 Mn2 Br2 164.84(5) . 2_655 ?
O5 Mn2 Na2 38.30(18) . . ?
O4 Mn2 Na2 149.36(17) . . ?
O8 Mn2 Na2 60.4(3) . . ?
N2 Mn2 Na2 127.92(19) . . ?
Br2 Mn2 Na2 85.34(4) . . ?
Br2 Mn2 Na2 84.65(4) 2_655 . ?
O5 Mn2 Tb1 151.23(17) . . ?
O4 Mn2 Tb1 36.15(16) . . ?
O8 Mn2 Tb1 52.8(3) . . ?
N2 Mn2 Tb1 118.53(18) . . ?
Br2 Mn2 Tb1 87.11(4) . . ?
Br2 Mn2 Tb1 86.40(4) 2_655 . ?
Na2 Mn2 Tb1 113.21(6) . . ?
C30 O6 C32 111.8(8) . . ?
C30 O6 Na2 118.4(5) . . ?
C32 O6 Na2 129.0(7) . . ?
C5 C6 C7 122.3(12) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C6 C5 C4 119.3(12) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C31 O5 Mn2 126.7(5) . . ?
C31 O5 Na2 118.1(5) . . ?
Mn2 O5 Na2 111.8(3) . . ?
C3 C4 C5 119.0(11) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C17 O4 Mn2 114.1(5) . . ?
C17 O4 Tb1 131.8(5) . . ?
Mn2 O4 Tb1 114.0(3) . . ?
C4 C3 C8 121.0(9) . . ?
C4 C3 C2 117.8(9) . . ?
C8 C3 C2 120.9(8) . . ?
C14 O3 C16 114.4(8) . . ?
C14 O3 Na1 119.3(5) . . ?
C16 O3 Na1 126.3(6) . . ?
C8 C7 C6 116.5(11) . . ?
C8 C7 H7 121.7 . . ?
C6 C7 H7 121.7 . . ?
Mn1 O7 Mn1 119.72(5) . 3_665 ?
Mn1 O7 Mn1 119.73(5) . 2_655 ?
Mn1 O7 Mn1 119.72(5) 3_665 2_655 ?
Mn1 O7 Na1 93.0(3) . . ?
Mn1 O7 Na1 93.0(3) 3_665 . ?
Mn1 O7 Na1 93.0(3) 2_655 . ?
C3 C8 C7 121.6(10) . . ?
C3 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
Mn2 O8 Mn2 119.56(7) . 3_665 ?
Mn2 O8 Mn2 119.56(7) . 2_655 ?
Mn2 O8 Mn2 119.56(7) 3_665 2_655 ?
Mn2 O8 Tb1 93.8(3) . . ?
Mn2 O8 Tb1 93.8(3) 3_665 . ?
Mn2 O8 Tb1 93.8(3) 2_655 . ?
N1 C9 C10 126.5(8) . . ?
N1 C9 H9 116.8 . . ?
C10 C9 H9 116.8 . . ?
C11 C10 C15 122.4(8) . . ?
C11 C10 C9 116.7(8) . . ?
C15 C10 C9 120.8(8) . . ?
C10 C11 C12 116.2(9) . . ?
C10 C11 H11 121.9 . . ?
C12 C11 H11 121.9 . . ?
C13 C12 C11 121.5(9) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C15 C14 118.0(8) . . ?
O2 C15 C10 124.8(8) . . ?
C14 C15 C10 117.2(8) . . ?
O3 C14 C13 125.3(8) . . ?
O3 C14 C15 113.9(8) . . ?
C13 C14 C15 120.8(9) . . ?
C12 C13 C14 121.7(10) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
O4 C17 C18 108.4(6) . . ?
O4 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O4 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N2 C18 C17 102.3(6) . . ?
N2 C18 C19 115.7(7) . . ?
C17 C18 C19 118.1(8) . . ?
N2 C18 H18 106.6 . . ?
C17 C18 H18 106.6 . . ?
C19 C18 H18 106.6 . . ?
C20 C19 C24 120.6(10) . . ?
C20 C19 C18 121.9(9) . . ?
C24 C19 C18 117.5(9) . . ?
C19 C20 C21 121.0(12) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 120.8(15) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 122.7(16) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C24 122.2(16) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C23 112.5(12) . . ?
C19 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C19 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
N2 C25 C26 122.8(8) . . ?
N2 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C27 C26 C31 119.7(8) . . ?
C27 C26 C25 117.6(8) . . ?
C31 C26 C25 122.6(7) . . ?
C28 C27 C26 122.3(9) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 119.4(9) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C30 120.7(9) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
O6 C30 C31 114.3(8) . . ?
O6 C30 C29 125.4(8) . . ?
C31 C30 C29 120.3(8) . . ?
O5 C31 C30 119.8(8) . . ?
O5 C31 C26 122.6(7) . . ?
C30 C31 C26 117.6(8) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 O4 2.262(5) 3_665 ?
Tb1 O4 2.262(5) . ?
Tb1 O4 2.262(5) 2_655 ?
Tb1 O1 2.320(5) 3_665 ?
Tb1 O1 2.320(5) 2_655 ?
Tb1 O1 2.320(5) . ?
Tb1 O8 2.798(10) . ?
Tb1 Mn2 3.5031(13) 3_665 ?
Tb1 Mn2 3.5031(13) 2_655 ?
Tb1 Mn2 3.5031(13) . ?
Na1 O2 2.317(6) . ?
Na1 O2 2.317(6) 3_665 ?
Na1 O2 2.317(6) 2_655 ?
Na1 O3 2.385(7) . ?
Na1 O3 2.385(7) 3_665 ?
Na1 O3 2.385(7) 2_655 ?
Na1 O7 2.786(10) . ?
Na1 Mn1 3.450(5) 2_655 ?
Na1 Mn1 3.450(5) 3_665 ?
Na1 Mn1 3.450(5) . ?
N1 C9 1.294(10) . ?
N1 C2 1.507(10) . ?
N1 Mn1 1.969(6) . ?
O1 C1 1.446(10) . ?
O1 Mn1 1.880(5) . ?
C1 C2 1.512(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
Mn1 O7 1.8931(12) . ?
Mn1 O2 1.898(6) . ?
Mn1 Br1 2.7875(15) . ?
Mn1 Br1 2.8331(15) 2_655 ?
Na2 O5 2.329(6) 2_655 ?
Na2 O5 2.329(6) . ?
Na2 O5 2.329(6) 3_665 ?
Na2 O6 2.375(8) 3_665 ?
Na2 O6 2.375(8) . ?
Na2 O6 2.375(8) 2_655 ?
Na2 Mn2 3.489(5) . ?
Na2 Mn2 3.490(5) 3_665 ?
Na2 Mn2 3.490(5) 2_655 ?
N2 C25 1.307(10) . ?
N2 C18 1.491(10) . ?
N2 Mn2 1.970(6) . ?
O2 C15 1.315(10) . ?
C2 C3 1.536(11) . ?
C2 H2 1.0000 . ?
Br2 Mn2 2.7135(15) . ?
Br2 Mn2 2.7608(15) 3_665 ?
Mn2 O5 1.873(6) . ?
Mn2 O4 1.909(6) . ?
Mn2 O8 1.9286(13) . ?
O6 C30 1.379(11) . ?
O6 C32 1.415(13) . ?
C6 C5 1.39(2) . ?
C6 C7 1.416(18) . ?
C6 H6 0.9500 . ?
C5 C4 1.410(15) . ?
C5 H5 0.9500 . ?
O5 C31 1.360(10) . ?
C4 C3 1.385(13) . ?
C4 H4 0.9500 . ?
O4 C17 1.409(9) . ?
C3 C8 1.389(14) . ?
O3 C14 1.353(11) . ?
O3 C16 1.487(13) . ?
C7 C8 1.404(15) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.422(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(12) . ?
C10 C15 1.414(12) . ?
C11 C12 1.450(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.323(15) . ?
C12 H12 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 C14 1.409(12) . ?
C14 C13 1.374(13) . ?
C13 H13 0.9500 . ?
C17 C18 1.506(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.528(12) . ?
C18 H18 1.0000 . ?
C19 C20 1.337(14) . ?
C19 C24 1.410(15) . ?
C20 C21 1.412(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.28(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.27(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.533(18) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.462(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.402(12) . ?
C26 C31 1.411(12) . ?
C27 C28 1.350(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.362(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.422(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
