#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:47:46 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179394 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/91/4329106.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_4329106
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         'C44 H50 Cl2 Mn3 N4 Na O24'
_chemical_formula_sum            'C44 H50 Cl2 Mn3 N4 Na O24'
_chemical_formula_weight         1277.59
_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                 120.78(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.847(3)
_cell_length_b                   22.558(5)
_cell_length_c                   10.458(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2603.8(13)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6565
_diffrn_reflns_theta_full        24.2
_diffrn_reflns_theta_max         24.2
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.9303
_exptl_absorpt_correction_T_min  0.8748
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(13)
_refine_ls_extinction_coef       0.0169(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1299P)²+2.3098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                3621
_reflns_number_total             3890
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic300209y_si_002_2.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4329106
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 0.25139(10) 0.16541(4) 0.74786(12) 0.0307(3) Uani 1 1 d .
Mn2 Mn 0.0000 0.21923(5) 0.5000 0.0321(4) Uani 1 2 d S
Na1 Na 0.5000 0.09824(14) 1.0000 0.0340(8) Uani 1 2 d S
Cl1 Cl 0.5000 0.30601(9) 1.5000 0.0433(6) Uani 1 2 d S
Cl2 Cl 0.0000 0.02507(9) 1.0000 0.0504(7) Uani 1 2 d S
N1 N 0.2896(5) 0.2499(3) 0.8159(7) 0.0390(13) Uani 1 1 d .
N2 N 0.2080(5) 0.0818(2) 0.6724(6) 0.0352(12) Uani 1 1 d .
O1 O 0.0957(4) 0.1803(2) 0.7203(5) 0.0361(11) Uani 1 1 d .
O2 O 0.3165(4) 0.14190(19) 0.9427(5) 0.0360(11) Uani 1 1 d .
O3 O 0.4005(4) 0.15204(18) 0.7672(5) 0.0320(10) Uani 1 1 d .
O4 O 0.1745(4) 0.19015(19) 0.5465(5) 0.0348(10) Uani 1 1 d .
O5 O 0.0049(7) 0.3064(2) 0.3984(7) 0.0674(17) Uani 1 1 d .
O6 O 0.4422(10) 0.0160(3) 1.0908(9) 0.117(3) Uani 1 1 d .
O7 O 0.3941(11) 0.2740(6) 1.4709(9) 0.181(7) Uani 1 1 d .
O8 O 0.4667(6) 0.3407(2) 1.3719(6) 0.0575(14) Uani 1 1 d .
O9 O -0.0366(9) -0.0070(3) 0.8707(7) 0.099(3) Uani 1 1 d .
O10 O 0.1268(14) 0.0299(8) 1.0277(17) 0.193(6) Uani 1 1 d .
O11 O 0.0000 0.0828(4) 1.0000 0.196(10) Uani 1 2 d S
C1 C 0.3441(7) 0.2858(3) 0.7631(8) 0.0418(17) Uani 1 1 d .
H1 H 0.3666 0.2707 0.6980 0.050 Uiso 1 1 calc R
C2 C 0.3663(6) 0.3446(3) 0.8055(8) 0.0430(17) Uani 1 1 d .
H2 H 0.4008 0.3694 0.7663 0.052 Uiso 1 1 calc R
C3 C 0.3375(8) 0.3660(3) 0.9044(10) 0.0501(19) Uani 1 1 d .
H3 H 0.3522 0.4055 0.9334 0.060 Uiso 1 1 calc R
C4 C 0.2855(7) 0.3285(3) 0.9626(9) 0.0454(17) Uani 1 1 d .
H4 H 0.2660 0.3431 1.0309 0.055 Uiso 1 1 calc R
C5 C 0.2629(6) 0.2698(3) 0.9198(7) 0.0345(14) Uani 1 1 d .
C6 C 0.2066(6) 0.2254(3) 0.9742(7) 0.0365(15) Uani 1 1 d .
C7 C 0.1783(7) 0.2497(4) 1.0891(9) 0.0479(18) Uani 1 1 d .
H7A H 0.1429 0.2190 1.1182 0.072 Uiso 1 1 calc R
H7B H 0.1225 0.2821 1.0466 0.072 Uiso 1 1 calc R
H7C H 0.2518 0.2633 1.1747 0.072 Uiso 1 1 calc R
C8 C 0.0853(6) 0.2014(3) 0.8420(8) 0.0387(17) Uani 1 1 d .
H8A H 0.0564 0.1694 0.8776 0.046 Uiso 1 1 calc R
H8B H 0.0254 0.2328 0.8067 0.046 Uiso 1 1 calc R
C9 C 0.2949(7) 0.1738(4) 1.0445(7) 0.0423(17) Uani 1 1 d .
H9A H 0.3714 0.1890 1.1243 0.051 Uiso 1 1 calc R
H9B H 0.2632 0.1466 1.0881 0.051 Uiso 1 1 calc R
C10 C 0.1584(7) 0.0448(3) 0.7279(9) 0.0461(18) Uani 1 1 d .
H10 H 0.1420 0.0586 0.7996 0.055 Uiso 1 1 calc R
C11 C 0.1321(11) -0.0121(4) 0.6808(11) 0.073(3) Uani 1 1 d .
H11 H 0.0976 -0.0371 0.7198 0.087 Uiso 1 1 calc R
C12 C 0.1570(10) -0.0332(4) 0.5732(13) 0.071(3) Uani 1 1 d .
H12 H 0.1419 -0.0724 0.5412 0.086 Uiso 1 1 calc R
C13 C 0.2053(8) 0.0068(3) 0.5160(9) 0.056(2) Uani 1 1 d .
H13 H 0.2193 -0.0054 0.4411 0.068 Uiso 1 1 calc R
C14 C 0.2323(6) 0.0630(3) 0.5669(8) 0.0418(17) Uani 1 1 d .
C15 C 0.2884(6) 0.1086(3) 0.5141(7) 0.0355(14) Uani 1 1 d .
C16 C 0.3123(6) 0.0837(3) 0.3951(8) 0.0430(16) Uani 1 1 d .
H16A H 0.3461 0.1143 0.3633 0.064 Uiso 1 1 calc R
H16B H 0.2375 0.0701 0.3115 0.064 Uiso 1 1 calc R
H16C H 0.3682 0.0512 0.4359 0.064 Uiso 1 1 calc R
C17 C 0.4098(6) 0.1302(3) 0.6471(7) 0.0381(16) Uani 1 1 d .
H17A H 0.4671 0.0975 0.6822 0.046 Uiso 1 1 calc R
H17B H 0.4421 0.1612 0.6130 0.046 Uiso 1 1 calc R
C18 C 0.2017(6) 0.1618(3) 0.4463(7) 0.0343(14) Uani 1 1 d .
H18A H 0.2378 0.1906 0.4116 0.041 Uiso 1 1 calc R
H18B H 0.1267 0.1483 0.3605 0.041 Uiso 1 1 calc R
C19 C 0.0000 0.3351(5) 0.5000 0.076(4) Uani 1 2 d S
C22 C 0.3548(15) 0.0039(5) 1.1101(16) 0.114(4) Uani 1 1 d .
H22A H 0.3664 -0.0349 1.1531 0.171 Uiso 1 1 calc R
H22B H 0.2802 0.0048 1.0160 0.171 Uiso 1 1 calc R
H22C H 0.3517 0.0326 1.1757 0.171 Uiso 1 1 calc R
O1W O 0.0000 0.4096(12) 0.0000 0.233(12) Uiso 1 2 d S
C1M C 0.1623(11) 0.3475(5) 0.3095(13) 0.087(3) Uiso 1 1 d .
C21 C 0.097(5) 0.446(2) 0.608(5) 0.45(3) Uiso 1 1 d D
C20 C 0.0000 0.4040(13) 0.5000 0.149(9) Uiso 1 2 d SD
O1M O 0.0425(17) 0.3561(9) 0.191(2) 0.222(7) Uiso 1 1 d .
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 88.5(2) . .
O2 Mn1 O4 176.3(2) . .
O3 Mn1 O4 95.25(19) . .
O2 Mn1 O1 93.76(19) . .
O3 Mn1 O1 177.8(2) . .
O4 Mn1 O1 82.51(19) . .
O2 Mn1 N1 89.5(2) . .
O3 Mn1 N1 93.7(2) . .
O4 Mn1 N1 90.5(2) . .
O1 Mn1 N1 86.2(2) . .
O2 Mn1 N2 92.4(2) . .
O3 Mn1 N2 87.3(2) . .
O4 Mn1 N2 87.6(2) . .
O1 Mn1 N2 92.7(2) . .
N1 Mn1 N2 177.9(3) . .
O2 Mn1 Mn2 135.32(14) . .
O3 Mn1 Mn2 135.89(14) . .
O4 Mn1 Mn2 40.99(13) . .
O1 Mn1 Mn2 41.87(13) . .
N1 Mn1 Mn2 83.59(19) . .
N2 Mn1 Mn2 94.39(17) . .
O2 Mn1 Na1 43.56(13) . .
O3 Mn1 Na1 46.34(13) . .
O4 Mn1 Na1 140.02(13) . .
O1 Mn1 Na1 135.88(14) . .
N1 Mn1 Na1 101.1(2) . .
N2 Mn1 Na1 80.97(18) . .
Mn2 Mn1 Na1 174.95(6) . .
O4 Mn2 O4 144.3(2) 2_556 .
O4 Mn2 O1 71.06(15) 2_556 2_556
O4 Mn2 O1 94.36(17) . 2_556
O4 Mn2 O1 94.36(17) 2_556 .
O4 Mn2 O1 71.06(15) . .
O1 Mn2 O1 132.2(2) 2_556 .
O4 Mn2 O5 116.1(2) 2_556 .
O4 Mn2 O5 95.5(2) . .
O1 Mn2 O5 89.41(19) 2_556 .
O1 Mn2 O5 135.9(2) . .
O4 Mn2 O5 95.5(2) 2_556 2_556
O4 Mn2 O5 116.1(2) . 2_556
O1 Mn2 O5 135.9(2) 2_556 2_556
O1 Mn2 O5 89.41(19) . 2_556
O5 Mn2 O5 58.3(3) . 2_556
O4 Mn2 C19 107.86(12) 2_556 .
O4 Mn2 C19 107.86(12) . .
O1 Mn2 C19 113.92(12) 2_556 .
O1 Mn2 C19 113.92(12) . .
O5 Mn2 C19 29.16(14) . .
O5 Mn2 C19 29.16(14) 2_556 .
O4 Mn2 Mn1 35.53(12) 2_556 2_556
O4 Mn2 Mn1 125.38(13) . 2_556
O1 Mn2 Mn1 35.81(10) 2_556 2_556
O1 Mn2 Mn1 120.03(13) . 2_556
O5 Mn2 Mn1 102.21(18) . 2_556
O5 Mn2 Mn1 117.21(19) 2_556 2_556
C19 Mn2 Mn1 112.51(3) . 2_556
O4 Mn2 Mn1 125.38(13) 2_556 .
O4 Mn2 Mn1 35.53(12) . .
O1 Mn2 Mn1 120.03(13) 2_556 .
O1 Mn2 Mn1 35.81(10) . .
O5 Mn2 Mn1 117.21(19) . .
O5 Mn2 Mn1 102.21(18) 2_556 .
C19 Mn2 Mn1 112.51(3) . .
Mn1 Mn2 Mn1 134.98(6) 2_556 .
O2 Na1 O2 130.1(3) 2_657 .
O2 Na1 O6 87.2(3) 2_657 2_657
O2 Na1 O6 135.3(3) . 2_657
O2 Na1 O6 135.3(3) 2_657 .
O2 Na1 O6 87.2(3) . .
O6 Na1 O6 76.9(4) 2_657 .
O2 Na1 O3 65.51(15) 2_657 2_657
O2 Na1 O3 89.48(17) . 2_657
O6 Na1 O3 133.1(3) 2_657 2_657
O6 Na1 O3 95.9(2) . 2_657
O2 Na1 O3 89.48(17) 2_657 .
O2 Na1 O3 65.51(15) . .
O6 Na1 O3 95.9(2) 2_657 .
O6 Na1 O3 133.1(3) . .
O3 Na1 O3 119.8(2) 2_657 .
O2 Na1 Mn1 32.95(11) 2_657 2_657
O2 Na1 Mn1 116.77(15) . 2_657
O6 Na1 Mn1 107.9(3) 2_657 2_657
O6 Na1 Mn1 114.5(2) . 2_657
O3 Na1 Mn1 33.50(10) 2_657 2_657
O3 Na1 Mn1 111.83(15) . 2_657
O2 Na1 Mn1 116.77(15) 2_657 .
O2 Na1 Mn1 32.95(11) . .
O6 Na1 Mn1 114.5(2) 2_657 .
O6 Na1 Mn1 107.9(3) . .
O3 Na1 Mn1 111.83(14) 2_657 .
O3 Na1 Mn1 33.50(10) . .
Mn1 Na1 Mn1 125.18(11) 2_657 .
O8 Cl1 O8 112.9(5) . 2_658
O8 Cl1 O7 106.5(5) . .
O8 Cl1 O7 105.9(5) 2_658 .
O8 Cl1 O7 105.9(5) . 2_658
O8 Cl1 O7 106.5(5) 2_658 2_658
O7 Cl1 O7 119.3(13) . 2_658
O11 Cl2 O9 121.5(3) . .
O11 Cl2 O9 121.5(3) . 2_557
O9 Cl2 O9 117.0(6) . 2_557
O11 Cl2 O10 85.9(7) . 2_557
O9 Cl2 O10 93.3(8) . 2_557
O9 Cl2 O10 91.1(7) 2_557 2_557
O11 Cl2 O10 85.9(7) . .
O9 Cl2 O10 91.1(7) . .
O9 Cl2 O10 93.3(8) 2_557 .
O10 Cl2 O10 171.7(14) 2_557 .
C1 N1 C5 121.1(6) . .
C1 N1 Mn1 120.4(4) . .
C5 N1 Mn1 118.5(4) . .
C10 N2 C14 120.7(6) . .
C10 N2 Mn1 120.6(4) . .
C14 N2 Mn1 118.7(4) . .
C8 O1 Mn1 119.7(4) . .
C8 O1 Mn2 123.5(4) . .
Mn1 O1 Mn2 102.32(17) . .
C9 O2 Mn1 122.0(4) . .
C9 O2 Na1 125.4(4) . .
Mn1 O2 Na1 103.49(18) . .
C17 O3 Mn1 121.1(4) . .
C17 O3 Na1 118.6(4) . .
Mn1 O3 Na1 100.16(16) . .
C18 O4 Mn1 120.3(4) . .
C18 O4 Mn2 126.7(4) . .
Mn1 O4 Mn2 103.47(18) . .
C19 O5 Mn2 91.4(5) . .
C22 O6 Na1 135.8(9) . .
N1 C1 C2 120.4(6) . .
C3 C2 C1 119.7(6) . .
C2 C3 C4 119.7(6) . .
C5 C4 C3 120.6(6) . .
N1 C5 C4 118.3(6) . .
N1 C5 C6 116.4(5) . .
C4 C5 C6 125.2(6) . .
C5 C6 C7 114.4(6) . .
C5 C6 C9 107.8(5) . .
C7 C6 C9 108.3(6) . .
C5 C6 C8 110.5(5) . .
C7 C6 C8 107.0(5) . .
C9 C6 C8 108.8(6) . .
O1 C8 C6 113.6(4) . .
O2 C9 C6 114.0(5) . .
N2 C10 C11 121.0(7) . .
C10 C11 C12 119.7(7) . .
C13 C12 C11 117.4(7) . .
C14 C13 C12 121.4(7) . .
C13 C14 N2 119.7(6) . .
C13 C14 C15 124.6(6) . .
N2 C14 C15 115.7(6) . .
C14 C15 C16 112.3(6) . .
C14 C15 C18 109.3(5) . .
C16 C15 C18 108.0(5) . .
C14 C15 C17 109.7(5) . .
C16 C15 C17 108.5(5) . .
C18 C15 C17 109.1(6) . .
O3 C17 C15 113.9(5) . .
O4 C18 C15 113.9(5) . .
O5 C19 O5 118.8(10) 2_556 .
O5 C19 C20 120.6(5) 2_556 .
O5 C19 C20 120.6(5) . .
O5 C19 Mn2 59.4(5) 2_556 .
O5 C19 Mn2 59.4(5) . .
C20 C19 Mn2 180.000(3) . .
C21 C20 C21 103(6) . 2_556
C21 C20 C19 129(3) . .
C21 C20 C19 129(3) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O2 1.841(5) .
Mn1 O3 1.845(4) .
Mn1 O4 1.895(5) .
Mn1 O1 1.899(4) .
Mn1 N1 2.005(6) .
Mn1 N2 2.009(5) .
Mn1 Mn2 3.1711(17) .
Mn1 Na1 3.291(2) .
Mn2 O4 2.139(4) 2_556
Mn2 O4 2.139(4) .
Mn2 O1 2.166(5) 2_556
Mn2 O1 2.166(5) .
Mn2 O5 2.251(5) .
Mn2 O5 2.251(5) 2_556
Mn2 C19 2.614(12) .
Mn2 Mn1 3.1711(17) 2_556
Na1 O2 2.332(5) 2_657
Na1 O2 2.332(5) .
Na1 O6 2.370(7) 2_657
Na1 O6 2.370(7) .
Na1 O3 2.419(5) 2_657
Na1 O3 2.419(5) .
Na1 Mn1 3.291(2) 2_657
Cl1 O8 1.415(5) .
Cl1 O8 1.415(5) 2_658
Cl1 O7 1.429(8) .
Cl1 O7 1.429(8) 2_658
Cl2 O11 1.303(9) .
Cl2 O9 1.387(6) .
Cl2 O9 1.387(6) 2_557
Cl2 O10 1.505(16) 2_557
Cl2 O10 1.505(16) .
N1 C1 1.359(8) .
N1 C5 1.372(8) .
N2 C10 1.348(8) .
N2 C14 1.360(8) .
O1 C8 1.427(7) .
O2 C9 1.425(7) .
O3 C17 1.410(7) .
O4 C18 1.416(7) .
O5 C19 1.274(8) .
O6 C22 1.268(15) .
C1 C2 1.382(10) .
C2 C3 1.353(10) .
C3 C4 1.396(11) .
C4 C5 1.380(10) .
C5 C6 1.508(9) .
C6 C7 1.523(8) .
C6 C9 1.526(10) .
C6 C8 1.558(10) .
C10 C11 1.356(12) .
C11 C12 1.402(12) .
C12 C13 1.392(10) .
C13 C14 1.349(10) .
C14 C15 1.513(9) .
C15 C16 1.533(8) .
C15 C18 1.543(9) .
C15 C17 1.544(10) .
C19 O5 1.274(8) 2_556
C19 C20 1.55(3) .
C1M O1M 1.41(2) .
C21 C20 1.51(2) .
C20 C21 1.51(2) 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Mn1 Mn2 O4 -43.1(2) . 2_556
O3 Mn1 Mn2 O4 145.4(2) . 2_556
O4 Mn1 Mn2 O4 136.0(3) . 2_556
O1 Mn1 Mn2 O4 -34.4(3) . 2_556
N1 Mn1 Mn2 O4 -125.9(2) . 2_556
N2 Mn1 Mn2 O4 54.7(2) . 2_556
Na1 Mn1 Mn2 O4 31.6(4) . 2_556
O2 Mn1 Mn2 O4 -179.1(3) . .
O3 Mn1 Mn2 O4 9.5(3) . .
O1 Mn1 Mn2 O4 -170.4(3) . .
N1 Mn1 Mn2 O4 98.1(2) . .
N2 Mn1 Mn2 O4 -81.2(2) . .
Na1 Mn1 Mn2 O4 -104.4(4) . .
O2 Mn1 Mn2 O1 -130.3(2) . 2_556
O3 Mn1 Mn2 O1 58.3(2) . 2_556
O4 Mn1 Mn2 O1 48.8(2) . 2_556
O1 Mn1 Mn2 O1 -121.6(3) . 2_556
N1 Mn1 Mn2 O1 147.0(2) . 2_556
N2 Mn1 Mn2 O1 -32.42(18) . 2_556
Na1 Mn1 Mn2 O1 -55.6(4) . 2_556
O2 Mn1 Mn2 O1 -8.7(3) . .
O3 Mn1 Mn2 O1 179.9(3) . .
O4 Mn1 Mn2 O1 170.4(3) . .
N1 Mn1 Mn2 O1 -91.4(3) . .
N2 Mn1 Mn2 O1 89.2(2) . .
Na1 Mn1 Mn2 O1 66.0(4) . .
O2 Mn1 Mn2 O5 123.2(3) . .
O3 Mn1 Mn2 O5 -48.2(3) . .
O4 Mn1 Mn2 O5 -57.7(3) . .
O1 Mn1 Mn2 O5 131.9(3) . .
N1 Mn1 Mn2 O5 40.5(2) . .
N2 Mn1 Mn2 O5 -138.9(2) . .
Na1 Mn1 Mn2 O5 -162.1(4) . .
O2 Mn1 Mn2 O5 62.8(3) . 2_556
O3 Mn1 Mn2 O5 -108.7(3) . 2_556
O4 Mn1 Mn2 O5 -118.1(3) . 2_556
O1 Mn1 Mn2 O5 71.5(3) . 2_556
N1 Mn1 Mn2 O5 -20.0(2) . 2_556
N2 Mn1 Mn2 O5 160.6(2) . 2_556
Na1 Mn1 Mn2 O5 137.5(4) . 2_556
O2 Mn1 Mn2 C19 91.4(2) . .
O3 Mn1 Mn2 C19 -80.0(2) . .
O4 Mn1 Mn2 C19 -89.5(2) . .
O1 Mn1 Mn2 C19 100.1(2) . .
N1 Mn1 Mn2 C19 8.67(15) . .
N2 Mn1 Mn2 C19 -170.71(13) . .
Na1 Mn1 Mn2 C19 166.1(4) . .
O2 Mn1 Mn2 Mn1 -88.6(2) . 2_556
O3 Mn1 Mn2 Mn1 100.0(2) . 2_556
O4 Mn1 Mn2 Mn1 90.5(2) . 2_556
O1 Mn1 Mn2 Mn1 -79.9(2) . 2_556
N1 Mn1 Mn2 Mn1 -171.33(15) . 2_556
N2 Mn1 Mn2 Mn1 9.29(13) . 2_556
Na1 Mn1 Mn2 Mn1 -13.9(4) . 2_556
O2 Mn1 Na1 O2 -123.1(3) . 2_657
O3 Mn1 Na1 O2 38.7(2) . 2_657
O4 Mn1 Na1 O2 58.4(3) . 2_657
O1 Mn1 Na1 O2 -141.8(2) . 2_657
N1 Mn1 Na1 O2 -45.8(2) . 2_657
N2 Mn1 Na1 O2 133.64(19) . 2_657
Mn2 Mn1 Na1 O2 157.1(4) . 2_657
O3 Mn1 Na1 O2 161.8(3) . .
O4 Mn1 Na1 O2 -178.4(3) . .
O1 Mn1 Na1 O2 -18.7(3) . .
N1 Mn1 Na1 O2 77.3(3) . .
N2 Mn1 Na1 O2 -103.2(2) . .
Mn2 Mn1 Na1 O2 -79.8(5) . .
O2 Mn1 Na1 O6 137.1(4) . 2_657
O3 Mn1 Na1 O6 -61.1(3) . 2_657
O4 Mn1 Na1 O6 -41.3(4) . 2_657
O1 Mn1 Na1 O6 118.5(3) . 2_657
N1 Mn1 Na1 O6 -145.5(3) . 2_657
N2 Mn1 Na1 O6 33.9(3) . 2_657
Mn2 Mn1 Na1 O6 57.3(5) . 2_657
O2 Mn1 Na1 O6 53.7(3) . .
O3 Mn1 Na1 O6 -144.5(3) . .
O4 Mn1 Na1 O6 -124.7(3) . .
O1 Mn1 Na1 O6 35.0(3) . .
N1 Mn1 Na1 O6 131.0(2) . .
N2 Mn1 Na1 O6 -49.5(2) . .
Mn2 Mn1 Na1 O6 -26.1(5) . .
O2 Mn1 Na1 O3 -50.5(2) . 2_657
O3 Mn1 Na1 O3 111.3(3) . 2_657
O4 Mn1 Na1 O3 131.1(2) . 2_657
O1 Mn1 Na1 O3 -69.1(2) . 2_657
N1 Mn1 Na1 O3 26.85(18) . 2_657
N2 Mn1 Na1 O3 -153.70(18) . 2_657
Mn2 Mn1 Na1 O3 -130.3(4) . 2_657
O2 Mn1 Na1 O3 -161.8(3) . .
O4 Mn1 Na1 O3 19.8(3) . .
O1 Mn1 Na1 O3 179.5(3) . .
N1 Mn1 Na1 O3 -84.5(2) . .
N2 Mn1 Na1 O3 95.0(2) . .
Mn2 Mn1 Na1 O3 118.4(4) . .
O2 Mn1 Na1 Mn1 -85.7(2) . 2_657
O3 Mn1 Na1 Mn1 76.08(19) . 2_657
O4 Mn1 Na1 Mn1 95.9(2) . 2_657
O1 Mn1 Na1 Mn1 -104.4(2) . 2_657
N1 Mn1 Na1 Mn1 -8.40(15) . 2_657
N2 Mn1 Na1 Mn1 171.05(13) . 2_657
Mn2 Mn1 Na1 Mn1 -165.5(4) . 2_657
O2 Mn1 N1 C1 133.1(6) . .
O3 Mn1 N1 C1 44.6(6) . .
O4 Mn1 N1 C1 -50.6(6) . .
O1 Mn1 N1 C1 -133.1(6) . .
N2 Mn1 N1 C1 -74(7) . .
Mn2 Mn1 N1 C1 -91.1(6) . .
Na1 Mn1 N1 C1 90.8(6) . .
O2 Mn1 N1 C5 -45.0(5) . .
O3 Mn1 N1 C5 -133.4(5) . .
O4 Mn1 N1 C5 131.3(5) . .
O1 Mn1 N1 C5 48.9(5) . .
N2 Mn1 N1 C5 108(6) . .
Mn2 Mn1 N1 C5 90.8(5) . .
Na1 Mn1 N1 C5 -87.2(5) . .
O2 Mn1 N2 C10 43.0(6) . .
O3 Mn1 N2 C10 131.4(5) . .
O4 Mn1 N2 C10 -133.3(6) . .
O1 Mn1 N2 C10 -50.9(6) . .
N1 Mn1 N2 C10 -110(6) . .
Mn2 Mn1 N2 C10 -92.8(5) . .
Na1 Mn1 N2 C10 85.2(5) . .
O2 Mn1 N2 C14 -135.5(5) . .
O3 Mn1 N2 C14 -47.1(5) . .
O4 Mn1 N2 C14 48.3(5) . .
O1 Mn1 N2 C14 130.6(5) . .
N1 Mn1 N2 C14 72(7) . .
Mn2 Mn1 N2 C14 88.7(5) . .
Na1 Mn1 N2 C14 -93.3(5) . .
O2 Mn1 O1 C8 33.1(5) . .
O3 Mn1 O1 C8 -143(6) . .
O4 Mn1 O1 C8 -147.1(5) . .
N1 Mn1 O1 C8 -56.1(4) . .
N2 Mn1 O1 C8 125.7(4) . .
Mn2 Mn1 O1 C8 -140.8(5) . .
Na1 Mn1 O1 C8 45.8(5) . .
O2 Mn1 O1 Mn2 173.87(19) . .
O3 Mn1 O1 Mn2 -2(6) . .
O4 Mn1 O1 Mn2 -6.3(2) . .
N1 Mn1 O1 Mn2 84.6(2) . .
N2 Mn1 O1 Mn2 -93.5(2) . .
Na1 Mn1 O1 Mn2 -173.36(9) . .
O4 Mn2 O1 C8 -68.7(4) 2_556 .
O4 Mn2 O1 C8 144.7(4) . .
O1 Mn2 O1 C8 -137.0(4) 2_556 .
O5 Mn2 O1 C8 66.8(5) . .
O5 Mn2 O1 C8 26.8(5) 2_556 .
C19 Mn2 O1 C8 43.0(4) . .
Mn1 Mn2 O1 C8 -94.7(4) 2_556 .
Mn1 Mn2 O1 C8 138.8(5) . .
O4 Mn2 O1 Mn1 152.5(2) 2_556 .
O4 Mn2 O1 Mn1 5.87(18) . .
O1 Mn2 O1 Mn1 84.19(17) 2_556 .
O5 Mn2 O1 Mn1 -72.1(3) . .
O5 Mn2 O1 Mn1 -112.1(2) 2_556 .
C19 Mn2 O1 Mn1 -95.80(17) . .
Mn1 Mn2 O1 Mn1 126.45(15) 2_556 .
O3 Mn1 O2 C9 135.4(5) . .
O4 Mn1 O2 C9 -48(4) . .
O1 Mn1 O2 C9 -44.5(5) . .
N1 Mn1 O2 C9 41.6(5) . .
N2 Mn1 O2 C9 -137.4(5) . .
Mn2 Mn1 O2 C9 -38.7(5) . .
Na1 Mn1 O2 C9 148.4(5) . .
O3 Mn1 O2 Na1 -13.0(2) . .
O4 Mn1 O2 Na1 164(3) . .
O1 Mn1 O2 Na1 167.1(2) . .
N1 Mn1 O2 Na1 -106.8(2) . .
N2 Mn1 O2 Na1 74.2(2) . .
Mn2 Mn1 O2 Na1 172.92(10) . .
O2 Na1 O2 C9 -69.4(5) 2_657 .
O6 Na1 O2 C9 151.4(5) 2_657 .
O6 Na1 O2 C9 83.2(5) . .
O3 Na1 O2 C9 -12.7(5) 2_657 .
O3 Na1 O2 C9 -136.1(5) . .
Mn1 Na1 O2 C9 -32.9(5) 2_657 .
Mn1 Na1 O2 C9 -147.0(6) . .
O2 Na1 O2 Mn1 77.58(17) 2_657 .
O6 Na1 O2 Mn1 -61.6(4) 2_657 .
O6 Na1 O2 Mn1 -129.8(3) . .
O3 Na1 O2 Mn1 134.3(2) 2_657 .
O3 Na1 O2 Mn1 10.91(18) . .
Mn1 Na1 O2 Mn1 114.08(17) 2_657 .
O2 Mn1 O3 C17 145.0(5) . .
O4 Mn1 O3 C17 -34.8(4) . .
O1 Mn1 O3 C17 -39(6) . .
N1 Mn1 O3 C17 -125.6(5) . .
N2 Mn1 O3 C17 52.5(4) . .
Mn2 Mn1 O3 C17 -41.1(5) . .
Na1 Mn1 O3 C17 132.5(5) . .
O2 Mn1 O3 Na1 12.4(2) . .
O4 Mn1 O3 Na1 -167.39(19) . .
O1 Mn1 O3 Na1 -171(6) . .
N1 Mn1 O3 Na1 101.8(2) . .
N2 Mn1 O3 Na1 -80.0(2) . .
Mn2 Mn1 O3 Na1 -173.61(10) . .
O2 Na1 O3 C17 79.9(4) 2_657 .
O2 Na1 O3 C17 -144.8(5) . .
O6 Na1 O3 C17 -7.2(5) 2_657 .
O6 Na1 O3 C17 -84.8(5) . .
O3 Na1 O3 C17 141.0(4) 2_657 .
Mn1 Na1 O3 C17 104.7(4) 2_657 .
Mn1 Na1 O3 C17 -134.1(5) . .
O2 Na1 O3 Mn1 -146.1(2) 2_657 .
O2 Na1 O3 Mn1 -10.75(17) . .
O6 Na1 O3 Mn1 126.8(3) 2_657 .
O6 Na1 O3 Mn1 49.2(4) . .
O3 Na1 O3 Mn1 -84.95(16) 2_657 .
Mn1 Na1 O3 Mn1 -121.28(15) 2_657 .
O2 Mn1 O4 C18 -139(3) . .
O3 Mn1 O4 C18 38.3(4) . .
O1 Mn1 O4 C18 -141.8(4) . .
N1 Mn1 O4 C18 132.1(5) . .
N2 Mn1 O4 C18 -48.8(4) . .
Mn2 Mn1 O4 C18 -148.3(5) . .
Na1 Mn1 O4 C18 24.1(5) . .
O2 Mn1 O4 Mn2 10(4) . .
O3 Mn1 O4 Mn2 -173.4(2) . .
O1 Mn1 O4 Mn2 6.4(2) . .
N1 Mn1 O4 Mn2 -79.7(2) . .
N2 Mn1 O4 Mn2 99.5(2) . .
Na1 Mn1 O4 Mn2 172.37(11) . .
O4 Mn2 O4 C18 69.4(4) 2_556 .
O1 Mn2 O4 C18 6.3(5) 2_556 .
O1 Mn2 O4 C18 139.6(5) . .
O5 Mn2 O4 C18 -83.5(5) . .
O5 Mn2 O4 C18 -140.8(5) 2_556 .
C19 Mn2 O4 C18 -110.6(4) . .
Mn1 Mn2 O4 C18 25.7(5) 2_556 .
Mn1 Mn2 O4 C18 145.5(6) . .
O4 Mn2 O4 Mn1 -76.05(16) 2_556 .
O1 Mn2 O4 Mn1 -139.20(19) 2_556 .
O1 Mn2 O4 Mn1 -5.92(19) . .
O5 Mn2 O4 Mn1 131.0(2) . .
O5 Mn2 O4 Mn1 73.7(2) 2_556 .
C19 Mn2 O4 Mn1 103.95(16) . .
Mn1 Mn2 O4 Mn1 -119.82(15) 2_556 .
O4 Mn2 O5 C19 79.8(4) 2_556 .
O4 Mn2 O5 C19 -117.4(3) . .
O1 Mn2 O5 C19 148.3(3) 2_556 .
O1 Mn2 O5 C19 -49.1(5) . .
O5 Mn2 O5 C19 0.000(2) 2_556 .
Mn1 Mn2 O5 C19 114.6(3) 2_556 .
Mn1 Mn2 O5 C19 -87.8(3) . .
O2 Na1 O6 C22 144.9(11) 2_657 .
O2 Na1 O6 C22 -5.0(12) . .
O6 Na1 O6 C22 -142.9(14) 2_657 .
O3 Na1 O6 C22 84.2(12) 2_657 .
O3 Na1 O6 C22 -57.1(12) . .
Mn1 Na1 O6 C22 113.2(12) 2_657 .
Mn1 Na1 O6 C22 -31.0(12) . .
C5 N1 C1 C2 -4.5(11) . .
Mn1 N1 C1 C2 177.5(6) . .
N1 C1 C2 C3 2.4(12) . .
C1 C2 C3 C4 0.0(12) . .
C2 C3 C4 C5 -0.2(12) . .
C1 N1 C5 C4 4.1(10) . .
Mn1 N1 C5 C4 -177.8(5) . .
C1 N1 C5 C6 -177.9(6) . .
Mn1 N1 C5 C6 0.1(8) . .
C3 C4 C5 N1 -1.8(11) . .
C3 C4 C5 C6 -179.5(7) . .
N1 C5 C6 C7 -179.8(6) . .
C4 C5 C6 C7 -2.0(10) . .
N1 C5 C6 C9 59.7(7) . .
C4 C5 C6 C9 -122.5(8) . .
N1 C5 C6 C8 -59.1(7) . .
C4 C5 C6 C8 118.7(7) . .
Mn1 O1 C8 C6 15.1(7) . .
Mn2 O1 C8 C6 -117.1(5) . .
C5 C6 C8 O1 51.3(7) . .
C7 C6 C8 O1 176.3(6) . .
C9 C6 C8 O1 -66.9(6) . .
Mn1 O2 C9 C6 4.3(8) . .
Na1 O2 C9 C6 145.7(4) . .
C5 C6 C9 O2 -63.6(7) . .
C7 C6 C9 O2 172.1(6) . .
C8 C6 C9 O2 56.2(7) . .
C14 N2 C10 C11 0.4(13) . .
Mn1 N2 C10 C11 -178.1(8) . .
N2 C10 C11 C12 0.2(16) . .
C10 C11 C12 C13 -1.9(16) . .
C11 C12 C13 C14 3.0(15) . .
C12 C13 C14 N2 -2.4(13) . .
C12 C13 C14 C15 178.0(8) . .
C10 N2 C14 C13 0.7(11) . .
Mn1 N2 C14 C13 179.2(6) . .
C10 N2 C14 C15 -179.7(6) . .
Mn1 N2 C14 C15 -1.2(8) . .
C13 C14 C15 C16 -0.2(10) . .
N2 C14 C15 C16 -179.8(6) . .
C13 C14 C15 C18 119.5(8) . .
N2 C14 C15 C18 -60.0(8) . .
C13 C14 C15 C17 -120.9(8) . .
N2 C14 C15 C17 59.6(7) . .
Mn1 O3 C17 C15 -10.5(7) . .
Na1 O3 C17 C15 113.8(5) . .
C14 C15 C17 O3 -54.7(7) . .
C16 C15 C17 O3 -177.7(5) . .
C18 C15 C17 O3 64.9(6) . .
Mn1 O4 C18 C15 4.3(7) . .
Mn2 O4 C18 C15 -136.0(5) . .
C14 C15 C18 O4 59.2(7) . .
C16 C15 C18 O4 -178.4(5) . .
C17 C15 C18 O4 -60.6(6) . .
Mn2 O5 C19 O5 0.000(3) . 2_556
Mn2 O5 C19 C20 180.000(3) . .
O4 Mn2 C19 O5 68.2(4) 2_556 2_556
O4 Mn2 C19 O5 -111.8(4) . 2_556
O1 Mn2 C19 O5 144.9(4) 2_556 2_556
O1 Mn2 C19 O5 -35.1(4) . 2_556
O5 Mn2 C19 O5 180.000(3) . 2_556
Mn1 Mn2 C19 O5 105.9(4) 2_556 2_556
Mn1 Mn2 C19 O5 -74.1(4) . 2_556
O4 Mn2 C19 O5 -111.8(4) 2_556 .
O4 Mn2 C19 O5 68.2(4) . .
O1 Mn2 C19 O5 -35.1(4) 2_556 .
O1 Mn2 C19 O5 144.9(4) . .
O5 Mn2 C19 O5 180.000(2) 2_556 .
Mn1 Mn2 C19 O5 -74.1(4) 2_556 .
Mn1 Mn2 C19 O5 105.9(4) . .
O4 Mn2 C19 C20 12(100) 2_556 .
O4 Mn2 C19 C20 -168(100) . .
O1 Mn2 C19 C20 89(100) 2_556 .
O1 Mn2 C19 C20 -91(100) . .
O5 Mn2 C19 C20 124(100) . .
O5 Mn2 C19 C20 -56(100) 2_556 .
Mn1 Mn2 C19 C20 49(100) 2_556 .
Mn1 Mn2 C19 C20 -131(100) . .
O5 C19 C20 C21 69(3) 2_556 .
O5 C19 C20 C21 -111(3) . .
Mn2 C19 C20 C21 125(100) . .
O5 C19 C20 C21 -111(3) 2_556 2_556
O5 C19 C20 C21 69(3) . 2_556
Mn2 C19 C20 C21 -55(100) . 2_556
