#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:55:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179906 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/02/7020240.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_7020240
loop_
_publ_author_name
'Viciano-Chumillas, Marta'
'Giménez-Marqués, Mónica'
'Tanase, Stefania'
'Mutikainen, Ilpo'
'Turpeinen, Urho'
'Smits, Jan M. M.'
'de Gelder, René'
'Jos de Jongh, L.'
'Reedijk, Jan'
_publ_section_title
;
 Mononuclear and dinuclear manganese compounds stabilized by
 supramolecular interactions.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10249
_journal_page_last               10257
_journal_paper_doi               10.1039/c2dt31060k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C65 H60 Mn2 N8 Na O10'
_chemical_formula_weight         1246.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.527(6)
_cell_length_b                   7.828(2)
_cell_length_c                   23.528(5)
_cell_measurement_reflns_used    374
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      3.02
_cell_volume                     5777(3)
_computing_cell_refinement       'COLLECT (Nonius, 2002)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ω-scan
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38466
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.8611
_exptl_absorpt_correction_T_min  0.8208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.238
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0726
_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)+(0.0000P)²+66.0460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                4421
_reflns_number_total             5561
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31060k.txt
_cod_data_source_block           mvc29a
_cod_original_cell_volume        5777(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7020240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.58972(2) 0.07924(11) 0.73825(4) 0.0265(2) Uani 1 1 d . A .
O10 O 0.57569(11) 0.1338(5) 0.80558(16) 0.0311(8) Uani 1 1 d . A .
C11 C 0.59722(16) 0.2199(7) 0.8591(2) 0.0300(12) Uani 1 1 d . . .
C12 C 0.64104(16) 0.2597(7) 0.8821(2) 0.0302(12) Uani 1 1 d . . .
C13 C 0.65972(17) 0.3555(8) 0.9372(2) 0.0356(13) Uani 1 1 d . . .
H13A H 0.6890 0.3860 0.9523 0.043 Uiso 1 1 calc R . .
C14 C 0.6366(2) 0.4067(8) 0.9703(3) 0.0431(14) Uani 1 1 d . . .
H14A H 0.6498 0.4730 1.0073 0.052 Uiso 1 1 calc R . .
C15 C 0.59421(19) 0.3607(8) 0.9489(3) 0.0391(14) Uani 1 1 d . . .
H15A H 0.5785 0.3914 0.9723 0.047 Uiso 1 1 calc R . .
C16 C 0.57464(18) 0.2707(7) 0.8941(3) 0.0354(13) Uani 1 1 d . . .
H16A H 0.5453 0.2422 0.8795 0.043 Uiso 1 1 calc R . .
N21 N 0.64976(12) 0.1401(6) 0.79092(18) 0.0283(10) Uani 1 1 d . . .
C22 C 0.66701(16) 0.2047(7) 0.8499(2) 0.0281(11) Uani 1 1 d . . .
C23 C 0.71123(15) 0.2021(7) 0.8707(2) 0.0275(11) Uani 1 1 d . . .
H23A H 0.7318 0.2380 0.9104 0.033 Uiso 1 1 calc R . .
C24 C 0.71922(15) 0.1363(7) 0.8215(2) 0.0259(11) Uani 1 1 d . . .
N25 N 0.68203(12) 0.0982(6) 0.77313(18) 0.0268(9) Uani 1 1 d . . .
C31 C 0.75978(14) 0.1128(6) 0.8156(2) 0.0238(10) Uani 1 1 d . . .
C32 C 0.79783(16) 0.1707(7) 0.8620(2) 0.0312(12) Uani 1 1 d . . .
H32A H 0.7979 0.2246 0.8982 0.037 Uiso 1 1 calc R . .
C33 C 0.83584(16) 0.1506(8) 0.8557(3) 0.0385(14) Uani 1 1 d . . .
H33A H 0.8617 0.1895 0.8882 0.046 Uiso 1 1 calc R . .
C34 C 0.83680(17) 0.0751(8) 0.8033(3) 0.0378(13) Uani 1 1 d . . .
H34A H 0.8630 0.0629 0.7995 0.045 Uiso 1 1 calc R . .
C35 C 0.79879(16) 0.0170(7) 0.7562(2) 0.0317(12) Uani 1 1 d . . .
H35A H 0.7989 -0.0342 0.7197 0.038 Uiso 1 1 calc R . .
C36 C 0.76085(15) 0.0338(7) 0.7626(2) 0.0278(11) Uani 1 1 d . . .
H36A H 0.7352 -0.0087 0.7308 0.033 Uiso 1 1 calc R . .
O40 O 0.53120(11) 0.0236(5) 0.69092(17) 0.0337(9) Uani 1 1 d . A .
C41 C 0.51252(16) -0.0719(7) 0.6396(2) 0.0304(11) Uani 1 1 d . . .
C42 C 0.53029(15) -0.1029(7) 0.5961(2) 0.0293(11) Uani 1 1 d . . .
C43 C 0.50791(16) -0.2050(7) 0.5440(2) 0.0336(12) Uani 1 1 d . . .
H43A H 0.5198 -0.2257 0.5147 0.040 Uiso 1 1 calc R . .
C44 C 0.46899(18) -0.2768(8) 0.5338(3) 0.0392(13) Uani 1 1 d . . .
H44A H 0.4548 -0.3485 0.4986 0.047 Uiso 1 1 calc R . .
C45 C 0.45071(17) -0.2436(8) 0.5752(3) 0.0398(14) Uani 1 1 d . . .
H45A H 0.4236 -0.2896 0.5677 0.048 Uiso 1 1 calc R . .
C46 C 0.47235(17) -0.1428(7) 0.6275(3) 0.0362(13) Uani 1 1 d . . .
H46A H 0.4598 -0.1210 0.6558 0.043 Uiso 1 1 calc R . .
N51 N 0.59915(12) 0.0290(6) 0.66161(19) 0.0292(10) Uani 1 1 d . . .
C52 C 0.57158(15) -0.0309(7) 0.6056(2) 0.0268(11) Uani 1 1 d . . .
C53 C 0.58995(15) -0.0139(7) 0.5628(2) 0.0277(11) Uani 1 1 d . . .
H53A H 0.5776 -0.0456 0.5199 0.033 Uiso 1 1 calc R . .
C54 C 0.62949(15) 0.0581(7) 0.5954(2) 0.0275(11) Uani 1 1 d . . .
N55 N 0.63425(12) 0.0846(6) 0.65447(19) 0.0312(10) Uani 1 1 d . . .
H55A H 0.6568 0.1313 0.6842 0.037 Uiso 1 1 calc R . .
C61 C 0.66477(15) 0.0992(7) 0.5777(2) 0.0252(10) Uani 1 1 d . . .
C62 C 0.69945(16) 0.1978(7) 0.6172(2) 0.0303(12) Uani 1 1 d . . .
H62A H 0.6987 0.2516 0.6529 0.036 Uiso 1 1 calc R . .
C63 C 0.73494(17) 0.2172(8) 0.6042(3) 0.0349(13) Uani 1 1 d . . .
H63A H 0.7587 0.2819 0.6316 0.042 Uiso 1 1 calc R . .
C64 C 0.73564(17) 0.1423(7) 0.5515(3) 0.0365(13) Uani 1 1 d . . .
H64A H 0.7604 0.1525 0.5436 0.044 Uiso 1 1 calc R . .
C65 C 0.70077(19) 0.0526(8) 0.5102(3) 0.0410(14) Uani 1 1 d . . .
H65A H 0.7009 0.0070 0.4728 0.049 Uiso 1 1 calc R . .
C66 C 0.66529(17) 0.0294(7) 0.5235(2) 0.0332(12) Uani 1 1 d . . .
H66A H 0.6415 -0.0339 0.4955 0.040 Uiso 1 1 calc R . .
O1 O 0.57348(12) 0.3628(6) 0.70533(19) 0.0470(11) Uani 1 1 d G . .
H1 H 0.5570 0.4008 0.7204 0.071 Uiso 1 1 d G . .
C1 C 0.5525(2) 0.4023(9) 0.6405(3) 0.0502(17) Uani 1 1 d . . .
H1A H 0.5480 0.5260 0.6352 0.075 Uiso 1 1 calc R . .
H1B H 0.5249 0.3437 0.6222 0.075 Uiso 1 1 calc R . .
H1C H 0.5702 0.3646 0.6193 0.075 Uiso 1 1 calc R . .
O2 O 0.60178(14) -0.1972(6) 0.7691(2) 0.0476(11) Uani 1 1 d G . .
H2 H 0.5842 -0.2774 0.7623 0.071 Uiso 1 1 d G . .
C2 C 0.6308(3) -0.2564(12) 0.8295(4) 0.082(3) Uani 1 1 d . . .
H2A H 0.6297 -0.3814 0.8307 0.123 Uiso 1 1 calc R . .
H2B H 0.6227 -0.2085 0.8615 0.123 Uiso 1 1 calc R . .
H2C H 0.6598 -0.2200 0.8376 0.123 Uiso 1 1 calc R . .
Na1 Na 0.5000 0.1542(4) 0.7500 0.0363(7) Uani 1 2 d S . .
O4 O 0.5118(2) 0.4375(11) 0.7490(4) 0.0381(19) Uani 0.50 1 d P A -1
C5 C 0.4901(4) 0.5668(15) 0.7420(8) 0.036(4) Uani 0.50 1 d P A -1
H5A H 0.5009 0.6687 0.7322 0.043 Uiso 1 1 calc R A -1
O6 O 0.4552(3) 0.5793(10) 0.7464(4) 0.0389(18) Uani 0.50 1 d P A -1
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'
Na Na 0.0362 0.0249 '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'
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
O10 Mn1 O40 87.75(15) . .
O10 Mn1 N21 89.38(16) . .
O40 Mn1 N21 177.13(16) . .
O10 Mn1 N51 174.66(16) . .
O40 Mn1 N51 87.74(16) . .
N21 Mn1 N51 95.12(16) . .
O10 Mn1 O2 91.38(16) . .
O40 Mn1 O2 88.69(17) . .
N21 Mn1 O2 91.44(17) . .
N51 Mn1 O2 91.37(18) . .
O10 Mn1 O1 87.32(16) . .
O40 Mn1 O1 88.54(15) . .
N21 Mn1 O1 91.27(17) . .
N51 Mn1 O1 89.72(17) . .
O2 Mn1 O1 176.98(15) . .
O10 Mn1 Na1 46.03(11) . .
O40 Mn1 Na1 44.04(11) . .
N21 Mn1 Na1 133.19(13) . .
N51 Mn1 Na1 128.84(12) . .
O2 Mn1 Na1 101.39(13) . .
O1 Mn1 Na1 75.75(11) . .
C11 O10 Mn1 131.5(3) . .
C11 O10 Na1 121.9(3) . .
Mn1 O10 Na1 99.29(15) . .
O10 C11 C16 117.7(5) . .
O10 C11 C12 123.6(4) . .
C16 C11 C12 118.7(5) . .
C13 C12 C11 118.5(5) . .
C13 C12 C22 119.6(5) . .
C11 C12 C22 121.9(5) . .
C14 C13 C12 121.6(5) . .
C14 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
C15 C14 C13 119.4(6) . .
C15 C14 H14A 120.3 . .
C13 C14 H14A 120.3 . .
C16 C15 C14 120.4(5) . .
C16 C15 H15A 119.8 . .
C14 C15 H15A 119.8 . .
C15 C16 C11 121.3(5) . .
C15 C16 H16A 119.4 . .
C11 C16 H16A 119.4 . .
C22 N21 N25 109.5(4) . .
C22 N21 Mn1 128.8(3) . .
N25 N21 Mn1 121.3(3) . .
N21 C22 C23 107.5(4) . .
N21 C22 C12 122.5(4) . .
C23 C22 C12 130.0(5) . .
C24 C23 C22 106.4(4) . .
C24 C23 H23A 126.8 . .
C22 C23 H23A 126.8 . .
N25 C24 C23 109.5(4) . .
N25 C24 C31 120.0(4) . .
C23 C24 C31 130.4(5) . .
C24 N25 N21 107.2(4) . .
C32 C31 C36 118.3(4) . .
C32 C31 C24 120.7(4) . .
C36 C31 C24 121.1(4) . .
C31 C32 C33 120.4(5) . .
C31 C32 H32A 119.8 . .
C33 C32 H32A 119.8 . .
C34 C33 C32 121.3(5) . .
C34 C33 H33A 119.4 . .
C32 C33 H33A 119.4 . .
C33 C34 C35 118.9(5) . .
C33 C34 H34A 120.5 . .
C35 C34 H34A 120.5 . .
C36 C35 C34 120.1(5) . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C35 C36 C31 121.0(5) . .
C35 C36 H36A 119.5 . .
C31 C36 H36A 119.5 . .
C41 O40 Mn1 130.6(3) . .
C41 O40 Na1 128.2(3) . .
Mn1 O40 Na1 101.16(16) . .
O40 C41 C46 117.9(5) . .
O40 C41 C42 123.9(5) . .
C46 C41 C42 118.3(5) . .
C43 C42 C41 119.0(5) . .
C43 C42 C52 120.1(5) . .
C41 C42 C52 120.9(5) . .
C44 C43 C42 121.8(5) . .
C44 C43 H43A 119.1 . .
C42 C43 H43A 119.1 . .
C43 C44 C45 119.7(6) . .
C43 C44 H44A 120.1 . .
C45 C44 H44A 120.1 . .
C46 C45 C44 119.6(5) . .
C46 C45 H45A 120.2 . .
C44 C45 H45A 120.2 . .
C45 C46 C41 121.6(5) . .
C45 C46 H46A 119.2 . .
C41 C46 H46A 119.2 . .
C52 N51 N55 107.0(4) . .
C52 N51 Mn1 129.5(3) . .
N55 N51 Mn1 122.4(3) . .
N51 C52 C53 108.8(4) . .
N51 C52 C42 121.9(4) . .
C53 C52 C42 129.2(5) . .
C54 C53 C52 106.2(4) . .
C54 C53 H53A 126.9 . .
C52 C53 H53A 126.9 . .
N55 C54 C53 107.7(4) . .
N55 C54 C61 119.9(4) . .
C53 C54 C61 132.3(5) . .
C54 N55 N51 110.3(4) . .
C54 N55 H55A 124.9 . .
N51 N55 H55A 124.9 . .
C66 C61 C62 119.2(4) . .
C66 C61 C54 120.0(5) . .
C62 C61 C54 120.6(4) . .
C63 C62 C61 120.2(5) . .
C63 C62 H62A 119.9 . .
C61 C62 H62A 119.9 . .
C64 C63 C62 119.9(5) . .
C64 C63 H63A 120.1 . .
C62 C63 H63A 120.1 . .
C63 C64 C65 120.7(5) . .
C63 C64 H64A 119.6 . .
C65 C64 H64A 119.6 . .
C64 C65 C66 119.7(5) . .
C64 C65 H65A 120.2 . .
C66 C65 H65A 120.1 . .
C61 C66 C65 120.1(5) . .
C61 C66 H66A 119.9 . .
C65 C66 H66A 119.9 . .
C1 O1 Mn1 120.3(4) . .
C1 O1 H1 104.2 . .
Mn1 O1 H1 107.9 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 O2 Mn1 125.9(5) . .
C2 O2 H2 95.6 . .
Mn1 O2 H2 129.1 . .
O2 C2 H2A 109.5 . .
O2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O4 Na1 O4 21.3(3) . 2_656
O4 Na1 O40 107.2(2) . .
O4 Na1 O40 124.7(2) 2_656 .
O4 Na1 O40 124.7(2) . 2_656
O4 Na1 O40 107.2(2) 2_656 2_656
O40 Na1 O40 127.8(2) . 2_656
O4 Na1 O10 102.7(2) . 2_656
O4 Na1 O10 84.9(2) 2_656 2_656
O40 Na1 O10 108.54(13) . 2_656
O40 Na1 O10 67.86(13) 2_656 2_656
O4 Na1 O10 84.9(2) . .
O4 Na1 O10 102.7(2) 2_656 .
O40 Na1 O10 67.86(13) . .
O40 Na1 O10 108.54(13) 2_656 .
O10 Na1 O10 172.3(2) 2_656 .
O4 Na1 Mn1 89.69(17) . .
O4 Na1 Mn1 110.94(18) 2_656 .
O40 Na1 Mn1 34.79(9) . .
O40 Na1 Mn1 131.57(13) 2_656 .
O10 Na1 Mn1 142.98(10) 2_656 .
O10 Na1 Mn1 34.68(8) . .
O4 Na1 Mn1 110.94(18) . 2_656
O4 Na1 Mn1 89.69(17) 2_656 2_656
O40 Na1 Mn1 131.57(13) . 2_656
O40 Na1 Mn1 34.79(9) 2_656 2_656
O10 Na1 Mn1 34.68(8) 2_656 2_656
O10 Na1 Mn1 142.98(10) . 2_656
Mn1 Na1 Mn1 159.37(11) . 2_656
C5 O4 Na1 135.2(9) . .
O4 C5 O6 127.2(15) . .
O4 C5 H5A 116.4 . .
O6 C5 H5A 116.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O10 1.889(3) .
Mn1 O40 1.905(4) .
Mn1 N21 1.978(4) .
Mn1 N51 2.001(4) .
Mn1 O2 2.265(5) .
Mn1 O1 2.341(5) .
Mn1 Na1 3.2761(11) .
O10 C11 1.346(6) .
O10 Na1 2.389(3) .
C11 C16 1.407(7) .
C11 C12 1.412(7) .
C12 C13 1.400(8) .
C12 C22 1.459(7) .
C13 C14 1.387(8) .
C13 H13A 0.9500 .
C14 C15 1.381(9) .
C14 H14A 0.9500 .
C15 C16 1.375(8) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
N21 C22 1.359(7) .
N21 N25 1.383(5) .
C22 C23 1.395(7) .
C23 C24 1.395(7) .
C23 H23A 0.9500 .
C24 N25 1.346(6) .
C24 C31 1.475(6) .
C31 C32 1.386(7) .
C31 C36 1.406(7) .
C32 C33 1.389(7) .
C32 H32A 0.9500 .
C33 C34 1.380(8) .
C33 H33A 0.9500 .
C34 C35 1.393(7) .
C34 H34A 0.9500 .
C35 C36 1.386(7) .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
O40 C41 1.335(6) .
O40 Na1 2.321(4) .
C41 C46 1.407(7) .
C41 C42 1.417(7) .
C42 C43 1.396(8) .
C42 C52 1.461(7) .
C43 C44 1.382(7) .
C43 H43A 0.9500 .
C44 C45 1.389(8) .
C44 H44A 0.9500 .
C45 C46 1.388(8) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
N51 C52 1.347(6) .
N51 N55 1.363(5) .
C52 C53 1.403(7) .
C53 C54 1.376(7) .
C53 H53A 0.9500 .
C54 N55 1.345(6) .
C54 C61 1.479(6) .
N55 H55A 0.8800 .
C61 C66 1.395(7) .
C61 C62 1.401(7) .
C62 C63 1.389(7) .
C62 H62A 0.9500 .
C63 C64 1.381(8) .
C63 H63A 0.9500 .
C64 C65 1.382(8) .
C64 H64A 0.9500 .
C65 C66 1.397(7) .
C65 H65A 0.9500 .
C66 H66A 0.9500 .
O1 C1 1.423(7) .
O1 H1 0.8400 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O2 C2 1.431(8) .
O2 H2 0.8401 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
Na1 O4 2.256(9) .
Na1 O4 2.256(9) 2_656
Na1 O40 2.321(4) 2_656
Na1 O10 2.389(3) 2_656
Na1 Mn1 3.2761(10) 2_656
O4 C5 1.229(14) .
C5 O6 1.26(2) .
C5 H5A 0.9500 .
