#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:24:32 +0300 (Tue, 05 May 2020) $
#$Revision: 251641 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703725.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_7703725
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 H90 Cl6 Mn6 N6 Na2 O20 Tb, 6.50(H2 O),3(C H4 O)'
_chemical_formula_sum            'C99 H115 Cl6 Mn6 N6 Na2 O29.5 Tb'
_chemical_formula_weight         2608.20
_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-97
_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                   19.5945(5)
_cell_length_b                   19.5945(5)
_cell_length_c                   28.3967(7)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.51
_cell_volume                     9442.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26515
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         2.079
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       prism
_exptl_crystal_F_000             3978
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/ACN/diethylether'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.846
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.019(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         8375
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0477
_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)+(0.0779P)²+30.0030P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1394
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.942
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                7577
_reflns_number_total             8375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00540a2.cif
_cod_data_source_block           mo_i06ub94_0m_b_sq_d
_cod_depositor_comments
'Adding full bibliography for 7703720--7703725.cif.'
_cod_original_cell_volume        9442.1(5)
_cod_original_formula_sum        'C99 H115 Cl6 Mn6 N6 Na2 O29.50 Tb'
_cod_database_code               7703725
_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 0.3333 0.6667 0.49456(2) 0.01195(18) Uani 1 3 d S T P . .
Mn1 Mn 0.24503(8) 0.56378(8) 0.60754(5) 0.0116(3) Uani 1 1 d . . . . .
Mn2 Mn 0.33329(8) 0.56843(8) 0.39330(5) 0.0112(3) Uani 1 1 d . . . . .
Cl1 Cl 0.35803(13) 0.52543(13) 0.60720(8) 0.0166(5) Uani 1 1 d . . . . .
Cl2 Cl 0.48639(13) 0.66868(13) 0.39241(8) 0.0161(5) Uani 1 1 d . . . . .
Na1 Na 0.3333 0.6667 0.7091(2) 0.0160(14) Uani 1 3 d S T P . .
Na2 Na 0.3333 0.6667 0.2906(2) 0.0141(13) Uani 1 3 d S T P . .
O1 O 0.2402(4) 0.5661(4) 0.5407(2) 0.0140(14) Uani 1 1 d . . . . .
O2 O 0.2412(4) 0.5502(4) 0.6740(2) 0.0135(14) Uani 1 1 d . . . . .
O3 O 0.2945(4) 0.5558(4) 0.7594(2) 0.0210(15) Uani 1 1 d . . . . .
O4 O 0.3332(4) 0.5612(4) 0.4603(2) 0.0131(13) Uani 1 1 d . . . . .
O5 O 0.3408(4) 0.5651(4) 0.3271(2) 0.0150(14) Uani 1 1 d . . . . .
O6 O 0.4018(4) 0.6206(4) 0.2440(2) 0.0224(16) Uani 1 1 d . . . . .
O7 O 0.3333 0.6667 0.6101(4) 0.011(2) Uani 1 3 d S T P . .
O8 O 0.3333 0.6667 0.3999(4) 0.014(2) Uani 1 3 d S T P . .
N1 N 0.1550(4) 0.4551(4) 0.5990(3) 0.0148(15) Uani 1 1 d . . . . .
N2 N 0.3198(4) 0.4616(4) 0.3978(3) 0.0125(15) Uani 1 1 d . . . . .
C1 C 0.1629(6) 0.5140(5) 0.5241(3) 0.015(2) Uani 1 1 d . . . . .
H1A H 0.1644 0.5060 0.4897 0.018 Uiso 1 1 calc R U . . .
H1B H 0.1289 0.5371 0.5298 0.018 Uiso 1 1 calc R U . . .
C2 C 0.1292(6) 0.4348(5) 0.5496(3) 0.0184(19) Uani 1 1 d . . . . .
H2 H 0.1557 0.4067 0.5364 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0413(6) 0.3833(6) 0.5409(4) 0.030(3) Uani 1 1 d . . . . .
C4 C 0.0147(8) 0.3248(7) 0.5083(5) 0.044(4) Uani 1 1 d . . . . .
H4 H 0.0514 0.3146 0.4926 0.052 Uiso 1 1 calc R U . . .
C5 C -0.0641(12) 0.2800(10) 0.4975(7) 0.069(6) Uani 1 1 d . . . . .
H5 H -0.0813 0.2405 0.4739 0.083 Uiso 1 1 calc R U . . .
C6 C -0.1164(12) 0.2927(10) 0.5207(7) 0.077(7) Uani 1 1 d . . . . .
H6 H -0.1711 0.2602 0.5146 0.092 Uiso 1 1 calc R U . . .
C7 C -0.0910(9) 0.3526(11) 0.5531(7) 0.073(6) Uani 1 1 d . . . . .
H7 H -0.1280 0.3635 0.5680 0.088 Uiso 1 1 calc R U . . .
C8 C -0.0116(7) 0.3973(8) 0.5642(5) 0.046(3) Uani 1 1 d . . . . .
H8 H 0.0058 0.4372 0.5877 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1244(6) 0.4017(6) 0.6317(3) 0.019(2) Uani 1 1 d . . . . .
H9 H 0.0816 0.3518 0.6229 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1492(6) 0.4112(6) 0.6798(3) 0.018(2) Uani 1 1 d . . . . .
C11 C 0.1137(7) 0.3448(6) 0.7087(4) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.0726 0.2965 0.6964 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1370(7) 0.3479(6) 0.7546(4) 0.030(3) Uani 1 1 d . . . . .
H12 H 0.1117 0.3026 0.7742 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2326(6) 0.4837(6) 0.7442(3) 0.019(2) Uani 1 1 d . . . . .
C14 C 0.1970(7) 0.4169(6) 0.7716(4) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.2147 0.4190 0.8030 0.030 Uiso 1 1 calc R U . . .
C15 C 0.2084(5) 0.4837(6) 0.6978(3) 0.0146(19) Uani 1 1 d . . . . .
C16 C 0.3304(8) 0.5537(8) 0.8036(4) 0.041(3) Uani 1 1 d . . . . .
H16A H 0.3324 0.5049 0.8055 0.061 Uiso 1 1 calc R U . . .
H16B H 0.2990 0.5560 0.8298 0.061 Uiso 1 1 calc R U . . .
H16C H 0.3839 0.5990 0.8053 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3286(6) 0.4915(5) 0.4790(3) 0.0155(19) Uani 1 1 d . . . . .
H17A H 0.3019 0.4787 0.5100 0.019 Uiso 1 1 calc R U . . .
H17B H 0.3821 0.4991 0.4832 0.019 Uiso 1 1 calc R U . . .
C18 C 0.2818(6) 0.4253(5) 0.4440(3) 0.0157(18) Uani 1 1 d . . . . .
H18 H 0.2270 0.4168 0.4432 0.019 Uiso 1 1 calc R U . . .
C19 C 0.2753(6) 0.3462(6) 0.4548(4) 0.022(2) Uani 1 1 d . . . . .
C20 C 0.3288(7) 0.3377(7) 0.4810(4) 0.029(3) Uani 1 1 d . . . . .
H20 H 0.3751 0.3828 0.4922 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3153(8) 0.2630(8) 0.4912(5) 0.044(4) Uani 1 1 d . . . . .
H21 H 0.3510 0.2567 0.5108 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2515(9) 0.1989(8) 0.4735(6) 0.049(4) Uani 1 1 d . . . . .
H22 H 0.2448 0.1483 0.4797 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1976(8) 0.2043(7) 0.4475(5) 0.040(3) Uani 1 1 d . . . . .
H23 H 0.1528 0.1580 0.4362 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2077(7) 0.2786(6) 0.4372(4) 0.033(3) Uani 1 1 d . . . . .
H24 H 0.1699 0.2835 0.4187 0.039 Uiso 1 1 calc R U . . .
C25 C 0.3408(5) 0.4288(5) 0.3669(3) 0.0176(19) Uani 1 1 d . . . . .
H25 H 0.3342 0.3786 0.3745 0.021 Uiso 1 1 calc R U . . .
C26 C 0.3735(6) 0.4609(5) 0.3217(3) 0.0156(19) Uani 1 1 d . . . . .
C27 C 0.4028(6) 0.4222(6) 0.2945(4) 0.021(2) Uani 1 1 d . . . . .
H27 H 0.4026 0.3769 0.3066 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4322(6) 0.4497(6) 0.2501(3) 0.020(2) Uani 1 1 d . . . . .
H28 H 0.4524 0.4232 0.2316 0.024 Uiso 1 1 calc R U . . .
C29 C 0.4324(7) 0.5156(7) 0.2322(4) 0.026(2) Uani 1 1 d . . . . .
H29 H 0.4518 0.5336 0.2013 0.032 Uiso 1 1 calc R U . . .
C30 C 0.4046(6) 0.5551(6) 0.2590(3) 0.017(2) Uani 1 1 d . . . . .
C31 C 0.3722(5) 0.5278(5) 0.3037(3) 0.0126(18) Uani 1 1 d . . . . .
C32 C 0.4422(8) 0.6575(8) 0.2005(4) 0.036(3) Uani 1 1 d . . . . .
H32A H 0.4217 0.6186 0.1750 0.054 Uiso 1 1 calc R U . . .
H32B H 0.4988 0.6775 0.2042 0.054 Uiso 1 1 calc R U . . .
H32C H 0.4333 0.7012 0.1929 0.054 Uiso 1 1 calc R U . . .
O1W O 0.4445(13) 0.5113(13) 0.7155(6) 0.059(3) Uani 0.5 1 d D . P . .
C1W C 0.4713(18) 0.4977(19) 0.6731(8) 0.059(3) Uani 0.5 1 d D . P . .
O2W O 0.1709(13) 0.3829(13) 0.2860(7) 0.059(3) Uani 0.5 1 d D . P . .
C2W C 0.1277(18) 0.4212(18) 0.2884(10) 0.059(3) Uani 0.5 1 d D . P . .
O3W O 0.826(2) 0.824(2) 0.4243(12) 0.111(5) Uani 0.5 1 d . . P . .
O3W' O 0.804(2) 0.801(2) 0.3889(12) 0.111(5) Uani 0.5 1 d . . P . .
O4W O 1.0000 1.0000 0.4134(10) 0.111(5) Uani 1 3 d S T P . .
O6W O 0.470(2) 0.355(2) 0.5806(11) 0.111(5) Uani 0.5 1 d . . P . .
O5W O -0.284(3) 0.343(3) 0.5906(16) 0.111(5) Uani 0.3333 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'
Cl Cl 0.1484 0.1585 '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'
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 103.16(19) 2_665 . ?
O4 Tb1 O4 103.16(19) 2_665 3_565 ?
O4 Tb1 O4 103.16(19) . 3_565 ?
O4 Tb1 O1 85.1(2) 2_665 3_565 ?
O4 Tb1 O1 170.1(2) . 3_565 ?
O4 Tb1 O1 80.0(2) 3_565 3_565 ?
O4 Tb1 O1 170.1(2) 2_665 . ?
O4 Tb1 O1 80.0(2) . . ?
O4 Tb1 O1 85.1(2) 3_565 . ?
O1 Tb1 O1 91.0(2) 3_565 . ?
O4 Tb1 O1 80.0(2) 2_665 2_665 ?
O4 Tb1 O1 85.1(2) . 2_665 ?
O4 Tb1 O1 170.1(2) 3_565 2_665 ?
O1 Tb1 O1 91.0(2) 3_565 2_665 ?
O1 Tb1 O1 91.0(2) . 2_665 ?
O4 Tb1 O8 64.78(16) 2_665 . ?
O4 Tb1 O8 64.78(16) . . ?
O4 Tb1 O8 64.78(16) 3_565 . ?
O1 Tb1 O8 124.57(15) 3_565 . ?
O1 Tb1 O8 124.58(16) . . ?
O1 Tb1 O8 124.57(16) 2_665 . ?
O4 Tb1 Mn2 84.10(16) 2_665 . ?
O4 Tb1 Mn2 30.99(16) . . ?
O4 Tb1 Mn2 84.14(16) 3_565 . ?
O1 Tb1 Mn2 158.21(16) 3_565 . ?
O1 Tb1 Mn2 102.50(16) . . ?
O1 Tb1 Mn2 105.66(15) 2_665 . ?
O8 Tb1 Mn2 33.79(2) . . ?
O4 Tb1 Mn2 84.13(16) 2_665 3_565 ?
O4 Tb1 Mn2 84.10(16) . 3_565 ?
O4 Tb1 Mn2 30.99(16) 3_565 3_565 ?
O1 Tb1 Mn2 102.50(16) 3_565 3_565 ?
O1 Tb1 Mn2 105.66(15) . 3_565 ?
O1 Tb1 Mn2 158.21(16) 2_665 3_565 ?
O8 Tb1 Mn2 33.79(2) . 3_565 ?
Mn2 Tb1 Mn2 57.59(4) . 3_565 ?
O4 Tb1 Mn2 30.99(16) 2_665 2_665 ?
O4 Tb1 Mn2 84.14(16) . 2_665 ?
O4 Tb1 Mn2 84.10(16) 3_565 2_665 ?
O1 Tb1 Mn2 105.66(16) 3_565 2_665 ?
O1 Tb1 Mn2 158.21(16) . 2_665 ?
O1 Tb1 Mn2 102.50(16) 2_665 2_665 ?
O8 Tb1 Mn2 33.79(2) . 2_665 ?
Mn2 Tb1 Mn2 57.59(4) . 2_665 ?
Mn2 Tb1 Mn2 57.59(4) 3_565 2_665 ?
O7 Mn1 O2 93.6(4) . . ?
O7 Mn1 O1 92.5(4) . . ?
O2 Mn1 O1 173.9(3) . . ?
O7 Mn1 N1 174.9(4) . . ?
O2 Mn1 N1 91.1(3) . . ?
O1 Mn1 N1 82.9(3) . . ?
O7 Mn1 Cl1 82.37(7) . 3_565 ?
O2 Mn1 Cl1 95.2(2) . 3_565 ?
O1 Mn1 Cl1 86.2(2) . 3_565 ?
N1 Mn1 Cl1 99.3(2) . 3_565 ?
O7 Mn1 Cl1 81.64(7) . . ?
O2 Mn1 Cl1 86.8(2) . . ?
O1 Mn1 Cl1 93.5(2) . . ?
N1 Mn1 Cl1 96.6(2) . . ?
Cl1 Mn1 Cl1 163.98(8) 3_565 . ?
O7 Mn1 Na1 54.6(3) . . ?
O2 Mn1 Na1 39.2(2) . . ?
O1 Mn1 Na1 146.9(2) . . ?
N1 Mn1 Na1 130.2(2) . . ?
Cl1 Mn1 Na1 86.00(6) 3_565 . ?
Cl1 Mn1 Na1 85.60(6) . . ?
O5 Mn2 O4 170.8(3) . . ?
O5 Mn2 O8 99.7(4) . . ?
O4 Mn2 O8 88.7(4) . . ?
O5 Mn2 N2 90.0(3) . . ?
O4 Mn2 N2 82.1(3) . . ?
O8 Mn2 N2 168.6(4) . . ?
O5 Mn2 Cl2 93.9(2) . 3_565 ?
O4 Mn2 Cl2 91.2(2) . 3_565 ?
O8 Mn2 Cl2 81.13(7) . 3_565 ?
N2 Mn2 Cl2 92.3(2) . 3_565 ?
O5 Mn2 Cl2 86.4(2) . . ?
O4 Mn2 Cl2 91.3(2) . . ?
O8 Mn2 Cl2 79.94(7) . . ?
N2 Mn2 Cl2 106.8(2) . . ?
Cl2 Mn2 Cl2 160.85(9) 3_565 . ?
O5 Mn2 Tb1 150.2(2) . . ?
O4 Mn2 Tb1 38.00(19) . . ?
O8 Mn2 Tb1 50.7(3) . . ?
N2 Mn2 Tb1 119.8(2) . . ?
Cl2 Mn2 Tb1 85.49(6) 3_565 . ?
Cl2 Mn2 Tb1 84.83(6) . . ?
O5 Mn2 Na2 37.8(2) . . ?
O4 Mn2 Na2 150.8(2) . . ?
O8 Mn2 Na2 62.1(3) . . ?
N2 Mn2 Na2 126.9(2) . . ?
Cl2 Mn2 Na2 84.61(6) 3_565 . ?
Cl2 Mn2 Na2 83.97(6) . . ?
Tb1 Mn2 Na2 112.79(7) . . ?
Mn1 Cl1 Mn1 76.01(8) 2_665 . ?
Mn2 Cl2 Mn2 79.12(9) 2_665 . ?
O2 Na1 O2 102.7(3) 3_565 . ?
O2 Na1 O2 102.7(3) 3_565 2_665 ?
O2 Na1 O2 102.7(3) . 2_665 ?
O2 Na1 O3 67.8(2) 3_565 3_565 ?
O2 Na1 O3 106.2(3) . 3_565 ?
O2 Na1 O3 150.9(3) 2_665 3_565 ?
O2 Na1 O3 106.2(3) 3_565 2_665 ?
O2 Na1 O3 150.9(3) . 2_665 ?
O2 Na1 O3 67.8(2) 2_665 2_665 ?
O3 Na1 O3 87.9(3) 3_565 2_665 ?
O2 Na1 O3 150.9(3) 3_565 . ?
O2 Na1 O3 67.8(2) . . ?
O2 Na1 O3 106.2(2) 2_665 . ?
O3 Na1 O3 87.9(3) 3_565 . ?
O3 Na1 O3 87.9(3) 2_665 . ?
O2 Na1 O7 64.4(2) 3_565 . ?
O2 Na1 O7 64.4(2) . . ?
O2 Na1 O7 64.4(2) 2_665 . ?
O3 Na1 O7 126.7(2) 3_565 . ?
O3 Na1 O7 126.7(2) 2_665 . ?
O3 Na1 O7 126.7(2) . . ?
O2 Na1 Mn1 31.31(18) 3_565 3_565 ?
O2 Na1 Mn1 85.1(2) . 3_565 ?
O2 Na1 Mn1 81.7(2) 2_665 3_565 ?
O3 Na1 Mn1 97.43(18) 3_565 3_565 ?
O3 Na1 Mn1 118.88(19) 2_665 3_565 ?
O3 Na1 Mn1 152.8(2) . 3_565 ?
O7 Na1 Mn1 33.22(6) . 3_565 ?
O2 Na1 Mn1 85.1(2) 3_565 2_665 ?
O2 Na1 Mn1 81.7(2) . 2_665 ?
O2 Na1 Mn1 31.31(18) 2_665 2_665 ?
O3 Na1 Mn1 152.8(2) 3_565 2_665 ?
O3 Na1 Mn1 97.43(18) 2_665 2_665 ?
O3 Na1 Mn1 118.88(19) . 2_665 ?
O7 Na1 Mn1 33.22(6) . 2_665 ?
Mn1 Na1 Mn1 56.65(10) 3_565 2_665 ?
O2 Na1 Mn1 81.7(2) 3_565 . ?
O2 Na1 Mn1 31.31(18) . . ?
O2 Na1 Mn1 85.1(2) 2_665 . ?
O3 Na1 Mn1 118.9(2) 3_565 . ?
O3 Na1 Mn1 152.8(2) 2_665 . ?
O3 Na1 Mn1 97.44(18) . . ?
O7 Na1 Mn1 33.22(6) . . ?
Mn1 Na1 Mn1 56.65(10) 3_565 . ?
Mn1 Na1 Mn1 56.65(10) 2_665 . ?
O5 Na2 O5 101.5(3) 3_565 2_665 ?
O5 Na2 O5 101.5(3) 3_565 . ?
O5 Na2 O5 101.5(3) 2_665 . ?
O5 Na2 O6 68.3(2) 3_565 3_565 ?
O5 Na2 O6 155.6(3) 2_665 3_565 ?
O5 Na2 O6 102.3(2) . 3_565 ?
O5 Na2 O6 102.3(2) 3_565 2_665 ?
O5 Na2 O6 68.3(2) 2_665 2_665 ?
O5 Na2 O6 155.6(3) . 2_665 ?
O6 Na2 O6 91.7(3) 3_565 2_665 ?
O5 Na2 O6 155.6(3) 3_565 . ?
O5 Na2 O6 102.3(2) 2_665 . ?
O5 Na2 O6 68.3(2) . . ?
O6 Na2 O6 91.7(3) 3_565 . ?
O6 Na2 O6 91.7(3) 2_665 . ?
O5 Na2 Mn2 30.07(18) 3_565 3_565 ?
O5 Na2 Mn2 81.1(2) 2_665 3_565 ?
O5 Na2 Mn2 84.1(2) . 3_565 ?
O6 Na2 Mn2 95.79(18) 3_565 3_565 ?
O6 Na2 Mn2 114.6(2) 2_665 3_565 ?
O6 Na2 Mn2 152.4(2) . 3_565 ?
O5 Na2 Mn2 84.1(2) 3_565 2_665 ?
O5 Na2 Mn2 30.07(18) 2_665 2_665 ?
O5 Na2 Mn2 81.1(2) . 2_665 ?
O6 Na2 Mn2 152.4(2) 3_565 2_665 ?
O6 Na2 Mn2 95.79(18) 2_665 2_665 ?
O6 Na2 Mn2 114.6(2) . 2_665 ?
Mn2 Na2 Mn2 56.98(10) 3_565 2_665 ?
O5 Na2 Mn2 81.1(2) 3_565 . ?
O5 Na2 Mn2 84.1(2) 2_665 . ?
O5 Na2 Mn2 30.07(18) . . ?
O6 Na2 Mn2 114.6(2) 3_565 . ?
O6 Na2 Mn2 152.4(2) 2_665 . ?
O6 Na2 Mn2 95.79(18) . . ?
Mn2 Na2 Mn2 56.98(10) 3_565 . ?
Mn2 Na2 Mn2 56.98(10) 2_665 . ?
C1 O1 Mn1 111.3(5) . . ?
C1 O1 Tb1 121.9(5) . . ?
Mn1 O1 Tb1 124.0(3) . . ?
C15 O2 Mn1 128.0(6) . . ?
C15 O2 Na1 120.6(6) . . ?
Mn1 O2 Na1 109.5(3) . . ?
C13 O3 C16 115.4(8) . . ?
C13 O3 Na1 117.3(6) . . ?
C16 O3 Na1 127.2(7) . . ?
C17 O4 Mn2 116.1(5) . . ?
C17 O4 Tb1 132.8(5) . . ?
Mn2 O4 Tb1 111.0(3) . . ?
C31 O5 Mn2 125.1(6) . . ?
C31 O5 Na2 119.4(6) . . ?
Mn2 O5 Na2 112.2(3) . . ?
C30 O6 C32 117.6(8) . . ?
C30 O6 Na2 118.4(6) . . ?
C32 O6 Na2 124.0(6) . . ?
Mn1 O7 Mn1 119.85(4) 3_565 . ?
Mn1 O7 Mn1 119.85(4) 3_565 2_665 ?
Mn1 O7 Mn1 119.85(4) . 2_665 ?
Mn1 O7 Na1 92.2(3) 3_565 . ?
Mn1 O7 Na1 92.2(3) . . ?
Mn1 O7 Na1 92.2(3) 2_665 . ?
Mn2 O8 Mn2 119.07(11) . 3_565 ?
Mn2 O8 Mn2 119.07(11) . 2_665 ?
Mn2 O8 Mn2 119.07(11) 3_565 2_665 ?
Mn2 O8 Tb1 95.6(3) . . ?
Mn2 O8 Tb1 95.6(3) 3_565 . ?
Mn2 O8 Tb1 95.6(3) 2_665 . ?
C9 N1 C2 120.3(8) . . ?
C9 N1 Mn1 125.6(7) . . ?
C2 N1 Mn1 113.8(6) . . ?
C25 N2 C18 125.0(7) . . ?
C25 N2 Mn2 125.8(6) . . ?
C18 N2 Mn2 109.2(5) . . ?
O1 C1 C2 109.6(7) . . ?
O1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
O1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 117.0(8) . . ?
N1 C2 C1 105.2(7) . . ?
C3 C2 C1 111.6(8) . . ?
N1 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C4 C3 C8 119.3(12) . . ?
C4 C3 C2 120.0(12) . . ?
C8 C3 C2 120.6(10) . . ?
C3 C4 C5 121.7(17) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.3(17) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.2(16) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.3(18) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 119.1(15) . . ?
C3 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
N1 C9 C10 125.9(9) . . ?
N1 C9 H9 117.0 . . ?
C10 C9 H9 117.0 . . ?
C11 C10 C15 120.2(9) . . ?
C11 C10 C9 117.5(9) . . ?
C15 C10 C9 122.3(9) . . ?
C12 C11 C10 121.1(10) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C14 C12 C11 118.9(10) . . ?
C14 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 O3 124.0(9) . . ?
C14 C13 C15 121.5(10) . . ?
O3 C13 C15 114.5(9) . . ?
C12 C14 C13 121.3(10) . . ?
C12 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O2 C15 C13 119.1(9) . . ?
O2 C15 C10 124.1(9) . . ?
C13 C15 C10 116.8(9) . . ?
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 . . ?
O4 C17 C18 107.1(7) . . ?
O4 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O4 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
N2 C18 C19 115.2(7) . . ?
N2 C18 C17 102.9(7) . . ?
C19 C18 C17 116.4(8) . . ?
N2 C18 H18 107.3 . . ?
C19 C18 H18 107.3 . . ?
C17 C18 H18 107.3 . . ?
C20 C19 C24 119.7(10) . . ?
C20 C19 C18 123.8(10) . . ?
C24 C19 C18 116.5(10) . . ?
C19 C20 C21 119.5(12) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.3(14) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 122.3(13) . . ?
C23 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C22 C23 C24 119.5(13) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 118.6(12) . . ?
C23 C24 H24 120.7 . . ?
C19 C24 H24 120.7 . . ?
N2 C25 C26 125.7(8) . . ?
N2 C25 H25 117.2 . . ?
C26 C25 H25 117.2 . . ?
C27 C26 C31 120.3(9) . . ?
C27 C26 C25 118.3(9) . . ?
C31 C26 C25 121.3(8) . . ?
C28 C27 C26 120.1(9) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.3(9) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 120.2(10) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
O6 C30 C29 124.2(9) . . ?
O6 C30 C31 114.7(8) . . ?
C29 C30 C31 121.1(9) . . ?
O5 C31 C30 118.8(9) . . ?
O5 C31 C26 123.3(8) . . ?
C30 C31 C26 117.9(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 . . ?
O5W O5W O5W 59.998(14) 3_455 2_565 ?
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 2.282(6) 2_665 ?
Tb1 O4 2.282(6) . ?
Tb1 O4 2.282(6) 3_565 ?
Tb1 O1 2.310(6) 3_565 ?
Tb1 O1 2.310(6) . ?
Tb1 O1 2.310(6) 2_665 ?
Tb1 O8 2.688(11) . ?
Tb1 Mn2 3.4601(14) . ?
Tb1 Mn2 3.4602(14) 3_565 ?
Tb1 Mn2 3.4602(14) 2_665 ?
Mn1 O7 1.8908(14) . ?
Mn1 O2 1.901(6) . ?
Mn1 O1 1.901(6) . ?
Mn1 N1 1.987(7) . ?
Mn1 Cl1 2.644(3) 3_565 ?
Mn1 Cl1 2.670(3) . ?
Mn1 Na1 3.449(6) . ?
Mn2 O5 1.890(7) . ?
Mn2 O4 1.908(6) . ?
Mn2 O8 1.9336(17) . ?
Mn2 N2 1.979(7) . ?
Mn2 Cl2 2.594(3) 3_565 ?
Mn2 Cl2 2.639(3) . ?
Mn2 Na2 3.494(5) . ?
Cl1 Mn1 2.644(3) 2_665 ?
Cl2 Mn2 2.594(3) 2_665 ?
Na1 O2 2.312(7) 3_565 ?
Na1 O2 2.313(7) . ?
Na1 O2 2.313(7) 2_665 ?
Na1 O3 2.383(8) 3_565 ?
Na1 O3 2.383(8) 2_665 ?
Na1 O3 2.383(8) . ?
Na1 O7 2.812(12) . ?
Na1 Mn1 3.449(6) 3_565 ?
Na1 Mn1 3.449(6) 2_665 ?
Na2 O5 2.311(7) 3_565 ?
Na2 O5 2.311(7) 2_665 ?
Na2 O5 2.311(7) . ?
Na2 O6 2.362(8) 3_565 ?
Na2 O6 2.362(8) 2_665 ?
Na2 O6 2.362(8) . ?
Na2 Mn2 3.494(5) 3_565 ?
Na2 Mn2 3.494(5) 2_665 ?
O1 C1 1.419(11) . ?
O2 C15 1.316(11) . ?
O3 C13 1.392(13) . ?
O3 C16 1.449(13) . ?
O4 C17 1.426(11) . ?
O5 C31 1.345(11) . ?
O6 C30 1.379(12) . ?
O6 C32 1.449(12) . ?
O7 Mn1 1.8908(14) 3_565 ?
O7 Mn1 1.8908(14) 2_665 ?
O8 Mn2 1.9336(17) 3_565 ?
O8 Mn2 1.9336(18) 2_665 ?
N1 C9 1.299(12) . ?
N1 C2 1.478(11) . ?
N2 C25 1.271(12) . ?
N2 C18 1.500(11) . ?
C1 C2 1.531(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.519(13) . ?
C2 H2 1.0000 . ?
C3 C4 1.358(17) . ?
C3 C8 1.368(19) . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.34(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.38(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(19) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.430(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(14) . ?
C10 C15 1.406(14) . ?
C11 C12 1.373(15) . ?
C11 H11 0.9500 . ?
C12 C14 1.363(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(14) . ?
C13 C15 1.400(13) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.524(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(13) . ?
C18 H18 1.0000 . ?
C19 C20 1.364(15) . ?
C19 C24 1.416(16) . ?
C20 C21 1.382(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.35(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.33(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.400(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.432(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(13) . ?
C26 C31 1.418(13) . ?
C27 C28 1.380(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.380(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O1W C1W 1.390(14) . ?
O2W C2W 1.384(14) . ?
O3W O3W' 1.10(4) . ?
O5W O5W 1.53(7) 3_455 ?
O5W O5W 1.53(7) 2_565 ?
