#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:47:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179394 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/91/4329105.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_4329105
loop_
_publ_author_name
'Sandip Mukherjee'
'Yogesh P. Patil'
'Partha Sarathi Mukherjee'
_publ_section_title
;
 Two Novel Heterometallic Chains Featuring MnII and NaI Ions in
 Trigonal-Prismatic Geometries Alternately Linked to Octahedral MnIV Ions:
 Synthesis, Structures, and Magnetic Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4888
_journal_page_last               4890
_journal_paper_doi               10.1021/ic300209y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C40 H47 Cl2 Mn3 N4 Na O24'
_chemical_formula_sum            'C40 H47 Cl2 Mn3 N4 Na O24'
_chemical_formula_weight         1226.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.980(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.856(2)
_cell_length_b                   22.321(4)
_cell_length_c                   10.5277(14)
_cell_measurement_temperature    293(2)
_cell_volume                     2590.1(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14733
_diffrn_reflns_theta_full        29.91
_diffrn_reflns_theta_max         29.91
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         7450
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0752
_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)+(0.1121P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2334
_reflns_number_gt                3467
_reflns_number_total             7450
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic300209y_si_002_1.cif
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4329105
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 0.25076(12) 0.34991(9) 0.24848(16) 0.0392(2) Uani 1 1 d .
Mn2 Mn 0.0000 0.40630(9) 0.0000 0.0473(6) Uani 1 2 d S
Na1 Na 0.5000 0.28966(19) 0.5000 0.0331(10) Uani 1 2 d S
Cl1 Cl 0.5000 0.71338(19) 0.5000 0.0836(13) Uani 1 2 d S
Cl2 Cl 0.5000 0.48751(19) 1.0000 0.0809(12) Uani 1 2 d S
O1 O 0.0949(4) 0.3670(3) 0.2181(5) 0.0425(16) Uani 1 1 d .
O2 O 0.3134(5) 0.3289(3) 0.4406(6) 0.0537(17) Uani 1 1 d .
O3 O 0.3996(4) 0.3378(3) 0.2671(6) 0.0477(16) Uani 1 1 d .
O4 O 0.1743(4) 0.3739(3) 0.0476(6) 0.0407(14) Uani 1 1 d .
O5 O 0.0130(7) 0.4950(3) -0.0928(8) 0.091(2) Uani 1 1 d .
O8 O 0.4737(10) 0.6799(5) 0.3798(11) 0.137(4) Uani 1 1 d .
O10 O 0.5329(11) 0.5210(5) 1.1295(10) 0.145(5) Uani 1 1 d .
O11 O 0.5000 0.4287(6) 1.0000 0.229(10) Uani 1 2 d S
N1 N 0.2905(6) 0.4343(3) 0.3207(8) 0.0473(19) Uani 1 1 d .
N2 N 0.2086(6) 0.2641(4) 0.1787(8) 0.051(2) Uani 1 1 d .
C1 C 0.3413(7) 0.4706(4) 0.2596(11) 0.056(3) Uani 1 1 d .
H1 H 0.3603 0.4546 0.1924 0.067 Uiso 1 1 calc R
C2 C 0.3638(9) 0.5313(6) 0.2991(13) 0.081(4) Uani 1 1 d .
H2 H 0.3991 0.5556 0.2599 0.097 Uiso 1 1 calc R
C3 C 0.3326(11) 0.5547(6) 0.3981(16) 0.094(5) Uani 1 1 d .
H3 H 0.3425 0.5951 0.4231 0.113 Uiso 1 1 calc R
C4 C 0.2853(9) 0.5140(5) 0.4585(14) 0.080(4) Uani 1 1 d .
H4 H 0.2672 0.5279 0.5282 0.096 Uiso 1 1 calc R
C5 C 0.2652(8) 0.4550(5) 0.4182(12) 0.058(3) Uani 1 1 d .
C6 C 0.2033(7) 0.4127(6) 0.4677(8) 0.058(3) Uani 1 1 d .
C7 C 0.1718(8) 0.4343(6) 0.5787(10) 0.074(4) Uani 1 1 d .
H7A H 0.1329 0.4026 0.6006 0.111 Uiso 1 1 calc R
H7B H 0.1177 0.4679 0.5385 0.111 Uiso 1 1 calc R
H7C H 0.2444 0.4462 0.6678 0.111 Uiso 1 1 calc R
C8 C 0.0840(6) 0.3874(5) 0.3375(9) 0.052(3) Uani 1 1 d .
H8A H 0.0569 0.3544 0.3735 0.062 Uiso 1 1 calc R
H8B H 0.0223 0.4183 0.3020 0.062 Uiso 1 1 calc R
C9 C 0.2911(7) 0.3575(5) 0.5373(9) 0.059(3) Uani 1 1 d .
H9A H 0.3674 0.3712 0.6208 0.071 Uiso 1 1 calc R
H9B H 0.2557 0.3293 0.5746 0.071 Uiso 1 1 calc R
C10 C 0.1616(9) 0.2261(6) 0.2291(10) 0.069(3) Uani 1 1 d .
H10 H 0.1429 0.2394 0.2987 0.083 Uiso 1 1 calc R
C11 C 0.1390(10) 0.1691(5) 0.1864(15) 0.082(4) Uani 1 1 d .
H11 H 0.1064 0.1433 0.2262 0.099 Uiso 1 1 calc R
C12 C 0.1640(13) 0.1498(5) 0.0849(16) 0.097(4) Uani 1 1 d .
H12 H 0.1466 0.1103 0.0525 0.116 Uiso 1 1 calc R
C13 C 0.2152(10) 0.1870(6) 0.0270(12) 0.078(3) Uani 1 1 d .
H13 H 0.2327 0.1729 -0.0431 0.094 Uiso 1 1 calc R
C14 C 0.2396(8) 0.2451(5) 0.0755(10) 0.054(2) Uani 1 1 d .
C15 C 0.2898(7) 0.2934(5) 0.0180(9) 0.049(2) Uani 1 1 d .
C16 C 0.3150(8) 0.2664(5) -0.1031(10) 0.064(3) Uani 1 1 d .
H16A H 0.3749 0.2353 -0.0593 0.096 Uiso 1 1 calc R
H16B H 0.3443 0.2975 -0.1398 0.096 Uiso 1 1 calc R
H16C H 0.2412 0.2502 -0.1834 0.096 Uiso 1 1 calc R
C17 C 0.4100(7) 0.3144(5) 0.1498(9) 0.053(2) Uani 1 1 d .
H17A H 0.4660 0.2809 0.1865 0.064 Uiso 1 1 calc R
H17B H 0.4442 0.3449 0.1164 0.064 Uiso 1 1 calc R
C18 C 0.2014(7) 0.3430(5) -0.0537(8) 0.053(2) Uani 1 1 d .
H18A H 0.2338 0.3716 -0.0938 0.064 Uiso 1 1 calc R
H18B H 0.1267 0.3270 -0.1356 0.064 Uiso 1 1 calc R
C19 C 0.0000 0.5208(6) 0.0000 0.071(4) Uani 1 2 d S
C20 C 0.0000 0.5914(6) 0.0000 0.132(9) Uani 1 2 d S
H20A H 0.0120 0.6058 -0.0775 0.197 Uiso 0.50 1 calc PR
H20B H 0.0643 0.6058 0.0939 0.197 Uiso 0.50 1 calc PR
H20C H -0.0764 0.6058 -0.0164 0.197 Uiso 0.50 1 calc PR
O9 O 0.3700(10) 0.4861(7) 0.9663(13) 0.178(5) Uani 1 1 d .
O6 O 0.4475(17) 0.2019(9) 0.5902(19) 0.228(7) Uiso 1 1 d .
C21 C 0.376(3) 0.1882(14) 0.624(3) 0.242(11) Uiso 1 1 d .
O7 O 0.564(2) 0.7642(11) 0.540(3) 0.348(14) Uiso 1 1 d .
O1W O 0.1242(12) 0.5378(7) -0.2346(13) 0.189(5) Uiso 1 1 d .
O2W O 0.0000 0.6031(15) -0.5000 0.293(15) Uiso 1 2 d S
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'
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
O2 Mn1 O3 90.1(3) . .
O2 Mn1 O4 175.5(3) . .
O3 Mn1 O4 94.3(2) . .
O2 Mn1 O1 93.7(3) . .
O3 Mn1 O1 175.6(3) . .
O4 Mn1 O1 81.9(2) . .
O2 Mn1 N1 86.6(3) . .
O3 Mn1 N1 92.9(3) . .
O4 Mn1 N1 92.4(3) . .
O1 Mn1 N1 85.2(3) . .
O2 Mn1 N2 92.4(3) . .
O3 Mn1 N2 88.2(3) . .
O4 Mn1 N2 88.5(3) . .
O1 Mn1 N2 93.8(3) . .
N1 Mn1 N2 178.5(4) . .
O2 Mn1 Mn2 134.4(2) . .
O3 Mn1 Mn2 134.69(19) . .
O4 Mn1 Mn2 41.11(15) . .
O1 Mn1 Mn2 41.21(15) . .
N1 Mn1 Mn2 83.8(2) . .
N2 Mn1 Mn2 96.1(2) . .
O2 Mn1 Na1 44.83(19) . .
O3 Mn1 Na1 46.39(18) . .
O4 Mn1 Na1 139.63(16) . .
O1 Mn1 Na1 137.75(17) . .
N1 Mn1 Na1 97.4(2) . .
N2 Mn1 Na1 82.6(2) . .
Mn2 Mn1 Na1 178.36(11) . .
O4 Mn2 O4 140.7(3) . 2
O4 Mn2 O1 93.52(19) . 2
O4 Mn2 O1 70.42(18) 2 2
O4 Mn2 O1 70.42(18) . .
O4 Mn2 O1 93.52(19) 2 .
O1 Mn2 O1 131.9(3) 2 .
O4 Mn2 O5 119.7(3) . 2
O4 Mn2 O5 95.5(3) 2 2
O1 Mn2 O5 133.8(2) 2 2
O1 Mn2 O5 91.4(2) . 2
O4 Mn2 O5 95.5(3) . .
O4 Mn2 O5 119.7(3) 2 .
O1 Mn2 O5 91.4(2) 2 .
O1 Mn2 O5 133.8(2) . .
O5 Mn2 O5 56.9(4) 2 .
O4 Mn2 C19 109.63(16) . .
O4 Mn2 C19 109.63(16) 2 .
O1 Mn2 C19 114.04(17) 2 .
O1 Mn2 C19 114.04(17) . .
O5 Mn2 C19 28.45(19) 2 .
O5 Mn2 C19 28.45(19) . .
O4 Mn2 Mn1 123.40(16) . 2
O4 Mn2 Mn1 35.31(14) 2 2
O1 Mn2 Mn1 35.46(13) 2 2
O1 Mn2 Mn1 119.50(15) . 2
O5 Mn2 Mn1 115.7(2) 2 2
O5 Mn2 Mn1 105.13(19) . 2
C19 Mn2 Mn1 113.28(5) . 2
O4 Mn2 Mn1 35.31(14) . .
O4 Mn2 Mn1 123.40(16) 2 .
O1 Mn2 Mn1 119.50(15) 2 .
O1 Mn2 Mn1 35.46(13) . .
O5 Mn2 Mn1 105.13(19) 2 .
O5 Mn2 Mn1 115.7(2) . .
C19 Mn2 Mn1 113.28(5) . .
Mn1 Mn2 Mn1 133.43(10) 2 .
O2 Na1 O2 135.6(4) 2_656 .
O2 Na1 O3 67.1(2) 2_656 2_656
O2 Na1 O3 92.6(2) . 2_656
O2 Na1 O3 92.6(2) 2_656 .
O2 Na1 O3 67.1(2) . .
O3 Na1 O3 125.9(4) 2_656 .
O2 Na1 O6 131.2(5) 2_656 .
O2 Na1 O6 87.3(5) . .
O3 Na1 O6 94.3(4) 2_656 .
O3 Na1 O6 131.4(5) . .
O2 Na1 O6 87.3(5) 2_656 2_656
O2 Na1 O6 131.2(5) . 2_656
O3 Na1 O6 131.4(5) 2_656 2_656
O3 Na1 O6 94.3(4) . 2_656
O6 Na1 O6 71.8(9) . 2_656
O2 Na1 Mn1 33.45(14) 2_656 2_656
O2 Na1 Mn1 121.2(2) . 2_656
O3 Na1 Mn1 34.38(13) 2_656 2_656
O3 Na1 Mn1 116.43(19) . 2_656
O6 Na1 Mn1 112.1(4) . 2_656
O6 Na1 Mn1 107.5(4) 2_656 2_656
O2 Na1 Mn1 121.2(2) 2_656 .
O2 Na1 Mn1 33.45(14) . .
O3 Na1 Mn1 116.43(19) 2_656 .
O3 Na1 Mn1 34.38(13) . .
O6 Na1 Mn1 107.5(4) . .
O6 Na1 Mn1 112.1(4) 2_656 .
Mn1 Na1 Mn1 130.59(17) 2_656 .
O7 Cl1 O7 64(2) 2_656 .
O7 Cl1 O8 110.7(13) 2_656 .
O7 Cl1 O8 125.6(14) . .
O7 Cl1 O8 125.6(14) 2_656 2_656
O7 Cl1 O8 110.7(13) . 2_656
O8 Cl1 O8 113.1(11) . 2_656
O11 Cl2 O10 121.9(5) . .
O11 Cl2 O10 121.9(5) . 2_657
O10 Cl2 O10 116.2(9) . 2_657
O11 Cl2 O9 88.8(6) . .
O10 Cl2 O9 89.0(7) . .
O10 Cl2 O9 92.2(7) 2_657 .
O11 Cl2 O9 88.8(6) . 2_657
O10 Cl2 O9 92.2(7) . 2_657
O10 Cl2 O9 89.0(7) 2_657 2_657
O9 Cl2 O9 177.7(12) . 2_657
C8 O1 Mn1 119.7(4) . .
C8 O1 Mn2 123.8(6) . .
Mn1 O1 Mn2 103.3(2) . .
C9 O2 Mn1 125.0(6) . .
C9 O2 Na1 124.5(5) . .
Mn1 O2 Na1 101.7(3) . .
C17 O3 Mn1 121.6(5) . .
C17 O3 Na1 119.6(5) . .
Mn1 O3 Na1 99.2(2) . .
C18 O4 Mn1 120.1(5) . .
C18 O4 Mn2 127.0(4) . .
Mn1 O4 Mn2 103.6(2) . .
C19 O5 Mn2 89.8(7) . .
C5 N1 C1 121.6(8) . .
C5 N1 Mn1 120.8(6) . .
C1 N1 Mn1 117.6(6) . .
C10 N2 C14 119.7(10) . .
C10 N2 Mn1 124.3(7) . .
C14 N2 Mn1 116.0(7) . .
N1 C1 C2 120.0(10) . .
N1 C1 H1 120.0 . .
C2 C1 H1 120.0 . .
C3 C2 C1 119.2(12) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 116.8(12) . .
C2 C3 H3 121.6 . .
C4 C3 H3 121.6 . .
C5 C4 C3 122.4(12) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
N1 C5 C4 120.0(11) . .
N1 C5 C6 116.3(9) . .
C4 C5 C6 123.5(11) . .
C5 C6 C7 118.3(11) . .
C5 C6 C8 112.7(7) . .
C7 C6 C8 105.4(7) . .
C5 C6 C9 106.0(7) . .
C7 C6 C9 107.8(8) . .
C8 C6 C9 105.9(9) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O1 C8 C6 113.6(6) . .
O1 C8 H8A 108.8 . .
C6 C8 H8A 108.8 . .
O1 C8 H8B 108.8 . .
C6 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
O2 C9 C6 113.5(7) . .
O2 C9 H9A 108.9 . .
C6 C9 H9A 108.9 . .
O2 C9 H9B 108.9 . .
C6 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
N2 C10 C11 123.5(12) . .
N2 C10 H10 118.3 . .
C11 C10 H10 118.3 . .
C10 C11 C12 118.6(12) . .
C10 C11 H11 120.7 . .
C12 C11 H11 120.7 . .
C11 C12 C13 121.7(12) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C14 C13 C12 118.3(11) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C13 C14 N2 118.3(10) . .
C13 C14 C15 125.5(9) . .
N2 C14 C15 116.0(9) . .
C18 C15 C17 112.7(9) . .
C18 C15 C14 111.0(7) . .
C17 C15 C14 107.0(7) . .
C18 C15 C16 107.1(7) . .
C17 C15 C16 108.5(6) . .
C14 C15 C16 110.7(9) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O3 C17 C15 113.7(6) . .
O3 C17 H17A 108.8 . .
C15 C17 H17A 108.8 . .
O3 C17 H17B 108.8 . .
C15 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
O4 C18 C15 113.0(6) . .
O4 C18 H18A 109.0 . .
C15 C18 H18A 109.0 . .
O4 C18 H18B 109.0 . .
C15 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
O5 C19 O5 123.5(13) 2 .
O5 C19 C20 118.2(7) 2 .
O5 C19 C20 118.2(7) . .
O5 C19 Mn2 61.8(7) 2 .
O5 C19 Mn2 61.8(7) . .
C20 C19 Mn2 180.000(1) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C21 O6 Na1 138(2) . .
Cl1 O7 O7 58.0(10) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.812(6) .
Mn1 O3 1.841(5) .
Mn1 O4 1.893(5) .
Mn1 O1 1.898(5) .
Mn1 N1 1.998(7) .
Mn1 N2 2.023(8) .
Mn1 Mn2 3.1840(17) .
Mn1 Na1 3.218(2) .
Mn2 O4 2.154(5) .
Mn2 O4 2.154(5) 2
Mn2 O1 2.156(5) 2
Mn2 O1 2.156(5) .
Mn2 O5 2.252(7) 2
Mn2 O5 2.252(7) .
Mn2 C19 2.556(13) .
Mn2 Mn1 3.1840(17) 2
Na1 O2 2.317(6) 2_656
Na1 O2 2.317(6) .
Na1 O3 2.360(6) 2_656
Na1 O3 2.360(6) .
Na1 O6 2.42(2) .
Na1 O6 2.42(2) 2_656
Na1 Mn1 3.218(2) 2_656
Cl1 O7 1.34(2) 2_656
Cl1 O7 1.34(2) .
Cl1 O8 1.354(10) .
Cl1 O8 1.354(10) 2_656
Cl2 O11 1.313(13) .
Cl2 O10 1.415(9) .
Cl2 O10 1.415(9) 2_657
Cl2 O9 1.520(10) .
Cl2 O9 1.520(10) 2_657
O1 C8 1.410(9) .
O2 C9 1.353(11) .
O3 C17 1.409(9) .
O4 C18 1.455(9) .
O5 C19 1.218(8) .
N1 C5 1.310(12) .
N1 C1 1.387(11) .
N2 C10 1.303(12) .
N2 C14 1.402(11) .
C1 C2 1.403(14) .
C1 H1 0.9300 .
C2 C3 1.397(16) .
C2 H2 0.9300 .
C3 C4 1.413(17) .
C3 H3 0.9300 .
C4 C5 1.367(14) .
C4 H4 0.9300 .
C5 C6 1.492(15) .
C6 C7 1.500(12) .
C6 C8 1.545(11) .
C6 C9 1.573(14) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.330(15) .
C10 H10 0.9300 .
C11 C12 1.336(17) .
C11 H11 0.9300 .
C12 C13 1.380(17) .
C12 H12 0.9300 .
C13 C14 1.371(16) .
C13 H13 0.9300 .
C14 C15 1.532(14) .
C15 C18 1.485(13) .
C15 C17 1.525(11) .
C15 C16 1.587(12) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O5 1.218(8) 2
C19 C20 1.576(19) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
O6 C21 1.18(3) .
O7 O7 1.42(5) 2_656
