#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/62/4326245.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_4326245
loop_
_publ_author_name
'Claudia Palopoli'
'Natalia Bruzzo'
'Christelle Hureau'
'Sonia Ladeira'
'Daniel Murgida'
'Sandra Signorella'
_publ_section_title
;
 Synthesis, Characterization, and Catalase Activity of a Water-Soluble
 diMnIII Complex of a Sulphonato-Substituted Schiff Base Ligand: An
 Efficient Catalyst for H2O2 Disproportionation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8973
_journal_page_last               8983
_journal_paper_doi               10.1021/ic2011452
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C50 H62 Mn4 N4 O26 S4, 2(Na +), 6(C H4 O)'
_chemical_formula_sum            'C56 H86 Mn4 N4 Na2 O32 S4'
_chemical_formula_weight         1721.30
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                100.284(5)
_cell_angle_beta                 108.520(6)
_cell_angle_gamma                106.187(6)
_cell_formula_units_Z            1
_cell_length_a                   11.3916(8)
_cell_length_b                   12.3230(7)
_cell_length_c                   15.8306(10)
_cell_measurement_reflns_used    5006
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.176
_cell_measurement_theta_min      3.3559
_cell_measurement_wavelength     0.71073
_cell_volume                     1934.7(3)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29280
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

        CrysAlisPro, Oxford Diffraction Ltd.,

Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)

(compiled Apr 28 2010,14:27:37)

empirical absorption correction using spherical harmonics,

 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                3767
_reflns_number_total             7057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011452_si_002.cif
_cod_data_source_block           1(MeOH)
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C28 H43 Mn2 N2 Na O16 S2'
_cod_original_formula_weight         860.65
_cod_original_formula_moiety         'C27 H39 Mn2 N2 Na O15 S2, C H4 O'
_cod_original_formula_units_Z            2
_cod_database_code               4326245
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0597(4) 0.8443(4) 0.9264(3) 0.0176(11) Uani 1 1 d . . .
H1 H 0.0344 0.7609 0.9134 0.021 Uiso 1 1 calc R . .
C6 C -0.0136(4) 0.8903(4) 0.8652(3) 0.0170(11) Uani 1 1 d . . .
C7 C -0.1323(5) 0.8131(4) 0.7800(3) 0.0281(13) Uani 1 1 d . . .
H7A H -0.1469 0.7301 0.7769 0.042 Uiso 1 1 calc R . .
H7B H -0.1179 0.8281 0.7247 0.042 Uiso 1 1 calc R . .
H7C H -0.2104 0.8305 0.7823 0.042 Uiso 1 1 calc R . .
C5 C 0.0250(4) 1.0142(4) 0.8864(3) 0.0168(11) Uani 1 1 d . A .
C4 C 0.1368(4) 1.0873(4) 0.9672(3) 0.0155(11) Uani 1 1 d . . .
C3 C 0.2083(4) 1.0363(4) 1.0268(3) 0.0137(10) Uani 1 1 d . . .
H3 H 0.2839 1.0854 1.0813 0.016 Uiso 1 1 calc R . .
C8 C 0.1775(4) 1.2148(4) 0.9944(3) 0.0186(11) Uani 1 1 d . A .
H8 H 0.2505 1.2567 1.0521 0.022 Uiso 1 1 calc R . .
C9 C 0.2079(16) 1.4060(15) 0.9872(12) 0.0229(8) Uani 0.34 1 d PD A 1
H9A H 0.1939 1.4381 1.0436 0.027 Uiso 0.34 1 calc PR A 1
H9B H 0.3022 1.4134 1.0073 0.027 Uiso 0.34 1 calc PR A 1
C10 C 0.1864(14) 1.4764(11) 0.9291(9) 0.0229(8) Uani 0.34 1 d PD A 1
H10A H 0.1672 1.5385 0.9653 0.027 Uiso 0.34 1 calc PR A 1
H10B H 0.276 1.5162 0.9309 0.027 Uiso 0.34 1 calc PR A 1
C11 C 0.1046(18) 1.4582(15) 0.8388(10) 0.0229(8) Uani 0.34 1 d PD A 1
H11 H 0.1577 1.4217 0.8118 0.027 Uiso 0.34 1 calc PR A 1
C12 C 0.1149(15) 1.5477(12) 0.7912(9) 0.0229(8) Uani 0.34 1 d PD A 1
H12A H 0.0737 1.6002 0.8153 0.027 Uiso 0.34 1 calc PR A 1
H12B H 0.2108 1.595 0.8154 0.027 Uiso 0.34 1 calc PR A 1
C13 C 0.0708(15) 1.5325(13) 0.7001(9) 0.0229(8) Uani 0.34 1 d PD A 1
H13A H 0.134 1.5074 0.678 0.027 Uiso 0.34 1 calc PR A 1
H13B H 0.0787 1.6114 0.6913 0.027 Uiso 0.34 1 calc PR A 1
C9' C 0.1730(8) 1.4074(8) 0.9929(6) 0.0229(8) Uani 0.66 1 d PD A 2
H9C H 0.1594 1.419 1.0521 0.027 Uiso 0.66 1 calc PR A 2
H9D H 0.2699 1.4387 1.0094 0.027 Uiso 0.66 1 calc PR A 2
C10' C 0.1187(8) 1.4784(6) 0.9444(5) 0.0229(8) Uani 0.66 1 d PD A 2
H10C H 0.0367 1.4725 0.9556 0.027 Uiso 0.66 1 calc PR A 2
H10D H 0.1812 1.5604 0.9786 0.027 Uiso 0.66 1 calc PR A 2
C11' C 0.0845(9) 1.4716(8) 0.8501(5) 0.0229(8) Uani 0.66 1 d PDU A 2
H11' H 0.1656 1.4656 0.8409 0.027 Uiso 0.66 1 calc PR A 2
C12' C 0.0597(8) 1.5560(6) 0.8032(5) 0.0229(8) Uani 0.66 1 d PD A 2
H12C H -0.0179 1.568 0.813 0.027 Uiso 0.66 1 calc PR A 2
H12D H 0.1358 1.6303 0.8409 0.027 Uiso 0.66 1 calc PR A 2
C13' C 0.0370(8) 1.5551(6) 0.7117(5) 0.0229(8) Uani 0.66 1 d PD A 2
H13C H 0.1222 1.5672 0.704 0.027 Uiso 0.66 1 calc PR A 2
H13D H 0.0129 1.6246 0.7027 0.027 Uiso 0.66 1 calc PR A 2
C14 C -0.1244(5) 1.4656(4) 0.5561(3) 0.0234(12) Uani 1 1 d . A .
H14 H -0.0942 1.5436 0.5517 0.028 Uiso 1 1 calc R . .
C15 C -0.2298(4) 1.3789(4) 0.4753(3) 0.0189(11) Uani 1 1 d . . .
C16 C -0.2872(5) 1.4162(4) 0.3981(3) 0.0189(11) Uani 1 1 d . . .
H16 H -0.255 1.4972 0.4009 0.023 Uiso 1 1 calc R . .
C17 C -0.3898(4) 1.3359(4) 0.3187(3) 0.0179(11) Uani 1 1 d . . .
C18 C -0.4374(4) 1.2164(4) 0.3160(3) 0.0179(11) Uani 1 1 d . . .
H18 H -0.5092 1.1617 0.2617 0.021 Uiso 1 1 calc R . .
C19 C -0.3844(5) 1.1766(4) 0.3885(3) 0.0196(11) Uani 1 1 d . . .
C20 C -0.2765(4) 1.2584(4) 0.4705(3) 0.0171(11) Uani 1 1 d . A .
C21 C -0.4313(5) 1.0486(4) 0.3851(3) 0.0285(13) Uani 1 1 d . . .
H21A H -0.5041 1.0026 0.3249 0.043 Uiso 1 1 calc R . .
H21B H -0.4626 1.0402 0.4354 0.043 Uiso 1 1 calc R . .
H21C H -0.3579 1.0195 0.3927 0.043 Uiso 1 1 calc R . .
C22 C -0.2156(5) 1.0354(4) 0.6399(3) 0.0340(14) Uani 1 1 d . A .
H22A H -0.2789 1.0302 0.5792 0.051 Uiso 1 1 calc R . .
H22B H -0.2606 0.9812 0.6678 0.051 Uiso 1 1 calc R . .
H22C H -0.1426 1.0137 0.6318 0.051 Uiso 1 1 calc R . .
C23 C 0.1358(5) 1.2246(4) 0.6932(4) 0.0246(12) Uani 1 1 d . A .
C24 C 0.2470(5) 1.2103(5) 0.6637(4) 0.0373(14) Uani 1 1 d . . .
H24A H 0.3057 1.2879 0.6678 0.056 Uiso 1 1 calc R . .
H24B H 0.2089 1.1591 0.5994 0.056 Uiso 1 1 calc R . .
H24C H 0.2979 1.1747 0.7051 0.056 Uiso 1 1 calc R . .
C2 C 0.1702(4) 0.9169(4) 1.0070(3) 0.0157(11) Uani 1 1 d . . .
C26 C 0.3023(5) 0.9269(5) 0.8209(4) 0.0365(14) Uani 1 1 d . . .
H26A H 0.2357 0.9236 0.8482 0.055 Uiso 1 1 calc R . .
H26B H 0.2842 0.8476 0.7827 0.055 Uiso 1 1 calc R . .
H26C H 0.2984 0.9803 0.7819 0.055 Uiso 1 1 calc R . .
C28 C -0.0377(6) 1.1481(6) 0.4094(4) 0.065(2) Uani 1 1 d . . .
H28A H -0.0019 1.0887 0.4283 0.098 Uiso 1 1 calc R . .
H28B H -0.0469 1.1445 0.3451 0.098 Uiso 1 1 calc R . .
H28C H -0.1248 1.1323 0.4132 0.098 Uiso 1 1 calc R . .
N1 N -0.0659(4) 1.4493(3) 0.6345(3) 0.0260(10) Uani 1 1 d . . .
N2 N 0.1248(4) 1.2782(3) 0.9482(2) 0.0177(9) Uani 1 1 d . . .
O1 O -0.0500(3) 1.0560(2) 0.8286(2) 0.0215(8) Uani 1 1 d . . .
O2 O -0.0142(3) 1.3539(2) 0.7936(2) 0.0199(8) Uani 1 1 d . . .
O3 O -0.2232(3) 1.2162(2) 0.5372(2) 0.0254(8) Uani 1 1 d . . .
O4 O -0.1644(3) 1.1532(2) 0.6995(2) 0.0195(8) Uani 1 1 d . . .
O5 O 0.1338(3) 1.2029(3) 0.7673(2) 0.0261(8) Uani 1 1 d . . .
O6 O 0.0532(3) 1.2585(3) 0.6405(2) 0.0260(8) Uani 1 1 d . . .
O7 O 0.1595(3) 0.7683(2) 1.1042(2) 0.0228(8) Uani 1 1 d . . .
O8 O 0.3613(3) 0.9420(2) 1.1590(2) 0.0228(8) Uani 1 1 d . . .
O10 O -0.3717(4) 1.4964(3) 0.2350(2) 0.0450(11) Uani 1 1 d . . .
O13 O 0.4648(4) 0.7064(3) 0.8588(2) 0.0466(11) Uani 1 1 d . . .
O11 O -0.5908(3) 1.3728(3) 0.2119(2) 0.0398(9) Uani 1 1 d . . .
O9 O 0.3068(3) 0.7817(2) 1.0228(2) 0.0220(8) Uani 1 1 d . . .
O14 O 0.4326(3) 0.9700(3) 0.8944(2) 0.0259(8) Uani 1 1 d D . .
H114 H 0.478(4) 1.005(4) 0.867(3) 0.039 Uiso 1 1 d D . .
O15 O 0.6164(3) 0.7694(3) 1.0953(2) 0.0349(9) Uani 1 1 d D . .
H115 H 0.692(3) 0.791(4) 1.138(3) 0.052 Uiso 1 1 d D . .
O16 O 0.0479(4) 1.2597(3) 0.4681(3) 0.0538(11) Uani 1 1 d . . .
H16A H 0.0418 1.2684 0.5202 0.081 Uiso 1 1 calc R . .
Na1 Na 0.49185(17) 0.84215(14) 0.98616(12) 0.0247(5) Uani 1 1 d D . .
S2 S -0.45842(12) 1.37977(10) 0.21896(8) 0.0222(3) Uani 1 1 d . . .
S1 S 0.25669(11) 0.84793(10) 1.07962(8) 0.0177(3) Uani 1 1 d . . .
Mn1 Mn -0.02372(7) 1.20817(6) 0.82203(5) 0.01760(19) Uani 1 1 d . . .
Mn2 Mn -0.11754(7) 1.29442(6) 0.66149(5) 0.0198(2) Uani 1 1 d D A .
O12 O -0.2852(3) 1.3416(3) 0.6799(3) 0.0375(10) Uani 1 1 d D . .
H112 H -0.295(5) 1.407(3) 0.677(4) 0.056 Uiso 1 1 d D . .
C25 C -0.3543(13) 1.3114(19) 0.7375(10) 0.061(6) Uani 0.56 1 d PDU A 1
H25A H -0.4317 1.3355 0.722 0.092 Uiso 0.56 1 calc PR A 1
H25B H -0.2955 1.3521 0.803 0.092 Uiso 0.56 1 calc PR A 1
H25C H -0.3836 1.2258 0.7275 0.092 Uiso 0.56 1 calc PR A 1
C25' C -0.3947(17) 1.269(3) 0.6924(15) 0.063(6) Uani 0.44 1 d PDU A 2
H25D H -0.3704 1.209 0.7196 0.094 Uiso 0.44 1 calc PR A 2
H25E H -0.4694 1.23 0.6319 0.094 Uiso 0.44 1 calc PR A 2
H25F H -0.4204 1.3174 0.7342 0.094 Uiso 0.44 1 calc PR A 2
C27 C 0.5357(6) 0.6508(4) 1.0886(4) 0.0489(17) Uani 1 1 d D . .
H27A H 0.497 0.6013 1.0237 0.073 Uiso 1 1 calc R . .
H27B H 0.4646 0.6548 1.1097 0.073 Uiso 1 1 calc R . .
H27C H 0.5915 0.6164 1.1278 0.073 Uiso 1 1 calc R . .
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 0 '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 0.006 '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'
S S 0.1246 0.1234 '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
C6 C1 C2 121.8(4) . .
C6 C1 H1 119.1 . .
C2 C1 H1 119.1 . .
C1 C6 C5 118.1(4) . .
C1 C6 C7 121.9(4) . .
C5 C6 C7 120.0(4) . .
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 C5 C4 123.0(4) . .
O1 C5 C6 116.9(4) . .
C4 C5 C6 120.1(4) . .
C3 C4 C5 119.7(4) . .
C3 C4 C8 117.8(4) . .
C5 C4 C8 122.4(4) . .
C2 C3 C4 120.3(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
N2 C8 C4 126.9(4) . .
N2 C8 H8 116.6 . .
C4 C8 H8 116.6 . .
C10 C9 N2 117.0(13) . .
C10 C9 H9A 108.1 . .
N2 C9 H9A 108.1 . .
C10 C9 H9B 108.1 . .
N2 C9 H9B 108.1 . .
H9A C9 H9B 107.3 . .
C11 C10 C9 135.7(14) . .
C11 C10 H10A 103.2 . .
C9 C10 H10A 103.2 . .
C11 C10 H10B 103.2 . .
C9 C10 H10B 103.2 . .
H10A C10 H10B 105.2 . .
C10 C11 C12 123.7(14) . .
C10 C11 O2 119.3(11) . .
C12 C11 O2 115.9(11) . .
C10 C11 H11 93.5 . .
C12 C11 H11 93.5 . .
O2 C11 H11 93.5 . .
C13 C12 C11 127.9(13) . .
C13 C12 H12A 105.3 . .
C11 C12 H12A 105.3 . .
C13 C12 H12B 105.3 . .
C11 C12 H12B 105.3 . .
H12A C12 H12B 106 . .
C12 C13 N1 122.4(12) . .
C12 C13 H13A 106.7 . .
N1 C13 H13A 106.7 . .
C12 C13 H13B 106.7 . .
N1 C13 H13B 106.7 . .
H13A C13 H13B 106.6 . .
C10' C9' N2 119.6(7) . .
C10' C9' H9C 107.4 . .
N2 C9' H9C 107.4 . .
C10' C9' H9D 107.4 . .
N2 C9' H9D 107.4 . .
H9C C9' H9D 106.9 . .
C11' C10' C9' 128.7(7) . .
C11' C10' H10C 105.1 . .
C9' C10' H10C 105.1 . .
C11' C10' H10D 105.1 . .
C9' C10' H10D 105.1 . .
H10C C10' H10D 105.9 . .
C10' C11' C12' 130.1(7) . .
C10' C11' O2 109.0(6) . .
C12' C11' O2 109.2(6) . .
C10' C11' H11' 101.4 . .
C12' C11' H11' 101.4 . .
O2 C11' H11' 101.4 . .
C13' C12' C11' 130.9(7) . .
C13' C12' H12C 104.5 . .
C11' C12' H12C 104.5 . .
C13' C12' H12D 104.5 . .
C11' C12' H12D 104.5 . .
H12C C12' H12D 105.7 . .
C12' C13' N1 119.2(6) . .
C12' C13' H13C 107.5 . .
N1 C13' H13C 107.5 . .
C12' C13' H13D 107.5 . .
N1 C13' H13D 107.5 . .
H13C C13' H13D 107 . .
N1 C14 C15 126.9(4) . .
N1 C14 H14 116.6 . .
C15 C14 H14 116.6 . .
C20 C15 C16 119.7(4) . .
C20 C15 C14 122.1(4) . .
C16 C15 C14 118.3(4) . .
C17 C16 C15 120.4(4) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 119.2(4) . .
C16 C17 S2 121.1(3) . .
C18 C17 S2 119.7(3) . .
C19 C18 C17 122.3(4) . .
C19 C18 H18 118.8 . .
C17 C18 H18 118.8 . .
C18 C19 C20 119.1(4) . .
C18 C19 C21 122.8(4) . .
C20 C19 C21 118.1(4) . .
O3 C20 C15 123.1(4) . .
O3 C20 C19 117.6(4) . .
C15 C20 C19 119.2(4) . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 O6 125.4(5) . .
O5 C23 C24 117.9(4) . .
O6 C23 C24 116.7(5) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C3 C2 C1 120.1(4) . .
C3 C2 S1 122.2(3) . .
C1 C2 S1 117.7(3) . .
O14 C26 H26A 109.5 . .
O14 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O14 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O16 C28 H28A 109.5 . .
O16 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
O16 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C14 N1 C13' 117.6(4) . .
C14 N1 C13 120.9(6) . .
C14 N1 Mn2 123.5(3) . .
C13' N1 Mn2 118.6(4) . .
C13 N1 Mn2 113.0(6) . .
C8 N2 C9' 118.3(4) . .
C8 N2 C9 112.0(7) . .
C8 N2 Mn1 123.0(3) . .
C9' N2 Mn1 118.7(4) . .
C9 N2 Mn1 123.2(6) . .
C5 O1 Mn1 130.5(3) . .
C11 O2 Mn1 122.0(6) . .
C11' O2 Mn1 126.7(3) . .
C11 O2 Mn2 125.0(6) . .
C11' O2 Mn2 129.9(3) . .
Mn1 O2 Mn2 99.76(13) . .
C20 O3 Mn2 129.3(3) . .
C22 O4 Mn2 125.1(3) . .
C22 O4 Mn1 123.9(3) . .
Mn2 O4 Mn1 98.68(13) . .
C23 O5 Mn1 125.0(3) . .
C23 O6 Mn2 127.4(3) . .
S1 O7 Mn1 134.83(18) . 2_577
S2 O13 Na1 175.3(3) 2_576 .
S1 O9 Na1 131.03(17) . .
C26 O14 Na1 118.5(3) . .
C26 O14 Na1 119.8(3) . 2_677
Na1 O14 Na1 102.21(13) . 2_677
C26 O14 H114 100(3) . .
Na1 O14 H114 125(3) . .
Na1 O14 H114 89(3) 2_677 .
C27 O15 Na1 109.8(3) . .
C27 O15 H115 110(4) . .
Na1 O15 H115 140(4) . .
C28 O16 H16A 109.5 . .
O13 Na1 O9 109.09(14) . .
O13 Na1 O15 96.16(14) . .
O9 Na1 O15 93.52(13) . .
O13 Na1 O14 91.25(13) . .
O9 Na1 O14 100.39(12) . .
O15 Na1 O14 161.17(14) . .
O13 Na1 O14 161.46(15) . 2_677
O9 Na1 O14 87.79(12) . 2_677
O15 Na1 O14 90.23(13) . 2_677
O14 Na1 O14 77.79(13) . 2_677
O13 Na1 Na1 128.78(12) . 2_677
O9 Na1 Na1 95.18(10) . 2_677
O15 Na1 Na1 127.39(12) . 2_677
O14 Na1 Na1 39.15(8) . 2_677
O14 Na1 Na1 38.64(8) 2_677 2_677
O10 S2 O13 113.9(2) . 2_576
O10 S2 O11 113.5(2) . .
O13 S2 O11 110.7(2) 2_576 .
O10 S2 C17 106.3(2) . .
O13 S2 C17 105.5(2) 2_576 .
O11 S2 C17 106.2(2) . .
O8 S1 O9 113.08(19) . .
O8 S1 O7 113.59(19) . .
O9 S1 O7 110.99(18) . .
O8 S1 C2 106.40(19) . .
O9 S1 C2 105.5(2) . .
O7 S1 C2 106.64(19) . .
O1 Mn1 O2 170.48(13) . .
O1 Mn1 O4 91.84(12) . .
O2 Mn1 O4 78.94(12) . .
O1 Mn1 N2 92.67(13) . .
O2 Mn1 N2 96.55(13) . .
O4 Mn1 N2 175.48(13) . .
O1 Mn1 O5 90.06(13) . .
O2 Mn1 O5 88.26(13) . .
O4 Mn1 O5 94.01(13) . .
N2 Mn1 O5 85.78(14) . .
O1 Mn1 O7 92.67(12) . 2_577
O2 Mn1 O7 90.27(12) . 2_577
O4 Mn1 O7 93.45(13) . 2_577
N2 Mn1 O7 86.55(14) . 2_577
O5 Mn1 O7 171.97(12) . 2_577
O1 Mn1 Mn2 130.17(10) . .
O2 Mn1 Mn2 40.31(9) . .
O4 Mn1 Mn2 40.66(8) . .
N2 Mn1 Mn2 134.96(10) . .
O5 Mn1 Mn2 81.64(8) . .
O7 Mn1 Mn2 102.24(8) 2_577 .
O3 Mn2 O2 171.79(12) . .
O3 Mn2 O4 93.24(13) . .
O2 Mn2 O4 78.58(12) . .
O3 Mn2 N1 91.68(14) . .
O2 Mn2 N1 96.52(14) . .
O4 Mn2 N1 174.47(15) . .
O3 Mn2 O6 90.17(13) . .
O2 Mn2 O6 89.19(13) . .
O4 Mn2 O6 90.96(12) . .
N1 Mn2 O6 91.53(15) . .
O3 Mn2 O12 89.74(14) . .
O2 Mn2 O12 91.44(14) . .
O4 Mn2 O12 92.86(13) . .
N1 Mn2 O12 84.66(15) . .
O6 Mn2 O12 176.18(12) . .
O3 Mn2 Mn1 131.96(9) . .
O2 Mn2 Mn1 39.93(8) . .
O4 Mn2 Mn1 40.66(9) . .
N1 Mn2 Mn1 135.16(12) . .
O6 Mn2 Mn1 80.31(8) . .
O12 Mn2 Mn1 102.55(10) . .
C25' O12 Mn2 127.2(13) . .
C25 O12 Mn2 130.1(9) . .
C25' O12 H112 109(4) . .
C25 O12 H112 100(4) . .
Mn2 O12 H112 124(4) . .
O12 C25 H25A 109.5 . .
O12 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O12 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O12 C25' H25D 109.5 . .
O12 C25' H25E 109.5 . .
H25D C25' H25E 109.5 . .
O12 C25' H25F 109.5 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 109.5 . .
O15 C27 H27A 109.5 . .
O15 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O15 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.380(6) .
C1 C2 1.399(6) .
C1 H1 0.95 .
C6 C5 1.409(6) .
C6 C7 1.490(6) .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C5 O1 1.322(5) .
C5 C4 1.408(6) .
C4 C3 1.400(5) .
C4 C8 1.447(6) .
C3 C2 1.358(5) .
C3 H3 0.95 .
C8 N2 1.301(5) .
C8 H8 0.95 .
C9 C10 1.384(14) .
C9 N2 1.487(17) .
C9 H9A 0.99 .
C9 H9B 0.99 .
C10 C11 1.373(14) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C11 C12 1.442(14) .
C11 O2 1.443(18) .
C11 H11 1 .
C12 C13 1.326(13) .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 N1 1.503(15) .
C13 H13A 0.99 .
C13 H13B 0.99 .
C9' C10' 1.405(8) .
C9' N2 1.484(9) .
C9' H9C 0.99 .
C9' H9D 0.99 .
C10' C11' 1.398(8) .
C10' H10C 0.99 .
C10' H10D 0.99 .
C11' C12' 1.421(8) .
C11' O2 1.468(10) .
C11' H11' 1 .
C12' C13' 1.386(8) .
C12' H12C 0.99 .
C12' H12D 0.99 .
C13' N1 1.495(8) .
C13' H13C 0.99 .
C13' H13D 0.99 .
C14 N1 1.289(5) .
C14 C15 1.429(6) .
C14 H14 0.95 .
C15 C20 1.410(6) .
C15 C16 1.412(6) .
C16 C17 1.380(6) .
C16 H16 0.95 .
C17 C18 1.407(6) .
C17 S2 1.776(4) .
C18 C19 1.359(6) .
C18 H18 0.95 .
C19 C20 1.429(6) .
C19 C21 1.502(6) .
C20 O3 1.311(5) .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C22 O4 1.424(5) .
C22 H22A 0.98 .
C22 H22B 0.98 .
C22 H22C 0.98 .
C23 O5 1.255(5) .
C23 O6 1.264(5) .
C23 C24 1.525(7) .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C2 S1 1.764(4) .
C26 O14 1.443(5) .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
C28 O16 1.389(6) .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
N1 Mn2 1.999(4) .
N2 Mn1 2.005(4) .
O1 Mn1 1.842(3) .
O2 Mn1 1.910(3) .
O2 Mn2 1.925(3) .
O3 Mn2 1.849(3) .
O4 Mn2 1.933(3) .
O4 Mn1 1.933(3) .
O5 Mn1 2.238(3) .
O6 Mn2 2.220(3) .
O7 S1 1.464(3) .
O7 Mn1 2.262(3) 2_577
O8 S1 1.450(3) .
O10 S2 1.423(3) .
O13 S2 1.443(3) 2_576
O13 Na1 2.252(4) .
O11 S2 1.453(4) .
O9 S1 1.457(3) .
O9 Na1 2.322(4) .
O14 Na1 2.416(3) .
O14 Na1 2.443(4) 2_677
O14 H114 0.85(5) .
O15 C27 1.458(5) .
O15 Na1 2.347(3) .
O15 H115 0.84(4) .
O16 H16A 0.84 .
Na1 O14 2.443(4) 2_677
S2 O13 1.443(3) 2_576
Mn1 O7 2.262(3) 2_577
Mn1 Mn2 2.9331(9) .
Mn2 O12 2.232(4) .
O12 C25' 1.412(15) .
O12 C25 1.416(12) .
O12 H112 0.85(4) .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C25' H25D 0.98 .
C25' H25E 0.98 .
C25' H25F 0.98 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
