#------------------------------------------------------------------------------
#$Date: 2017-09-29 15:50:42 +0300 (Fri, 29 Sep 2017) $
#$Revision: 201517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/74/1547487.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_1547487
loop_
_publ_author_name
'Tsui, Emily Y.'
'Tran, Rosalie'
'Yano, Junko'
'Agapie, Theodor'
_publ_section_title
;
 Redox-inactive metals modulate the reduction potential in heterometallic
 manganese-oxido clusters
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              293
_journal_page_last               299
_journal_paper_doi               10.1038/NCHEM.1578
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C126 H90 F12 Mn6 N12 Na2 O31.74 S4'
_chemical_formula_weight         3011.80
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                102.848(4)
_cell_angle_beta                 109.783(4)
_cell_angle_gamma                93.581(4)
_cell_formula_units_Z            1
_cell_length_a                   13.5641(16)
_cell_length_b                   15.0073(17)
_cell_length_c                   16.813(2)
_cell_measurement_reflns_used    5483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      2.26
_cell_volume                     3104.3(6)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44646
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.9410
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.434
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         8698
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.623
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0686P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                5134
_reflns_number_total             8698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1578-s8.cif
_cod_data_source_block           eyt111
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        3104.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1547487
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
Mn2 Mn 0.78574(10) 0.19979(8) 0.16960(8) 0.0290(4) Uani 1 1 d . . .
Mn1 Mn 1.01144(10) 0.24794(8) 0.17368(8) 0.0286(4) Uani 1 1 d . . .
Mn3 Mn 0.96661(10) 0.11725(8) 0.27300(8) 0.0272(4) Uani 1 1 d . . .
S1 S 0.1585(2) 0.27372(17) 0.94046(15) 0.0435(6) Uani 1 1 d . . .
Na Na 0.9027(2) 0.0629(2) 0.01875(19) 0.0322(8) Uani 1 1 d . . .
O3 O 0.8751(4) 0.3128(4) 0.2002(3) 0.0285(13) Uani 1 1 d . . .
O4 O 0.8697(4) 0.1893(3) 0.3062(3) 0.0260(13) Uani 1 1 d . . .
O8 O 1.0414(4) 0.0212(4) 0.2385(3) 0.0295(14) Uani 1 1 d . . .
O9 O 1.0386(5) -0.0021(4) 0.0995(4) 0.0394(15) Uani 1 1 d . . .
O1 O 0.9071(4) 0.1418(3) 0.1625(3) 0.0286(14) Uani 1 1 d . . .
O12 O 0.1436(5) 0.2924(4) 0.8565(4) 0.0485(17) Uani 1 1 d . . .
F3 F 0.2930(5) 0.4273(5) 1.0192(4) 0.0863(16) Uani 1 1 d . . .
O10 O 0.0912(5) 0.3155(5) 0.9833(4) 0.0657(15) Uani 1 1 d . . .
O6 O 0.6907(4) 0.0858(4) 0.1255(3) 0.0321(14) Uani 1 1 d . . .
O2 O 0.9672(4) 0.2175(4) 0.0535(3) 0.0328(14) Uani 1 1 d . . .
F2 F 0.3636(5) 0.3107(4) 0.9793(4) 0.0748(18) Uani 1 1 d . . .
O7 O 0.7309(5) 0.0307(4) 0.0071(4) 0.0424(16) Uani 1 1 d . . .
O11 O 0.1694(5) 0.1797(4) 0.9433(4) 0.0461(17) Uani 1 1 d . . .
F1 F 0.3168(5) 0.3249(4) 1.0912(4) 0.0734(18) Uani 1 1 d . . .
N6 N 1.0856(5) 0.1457(5) 0.3985(4) 0.0300(17) Uani 1 1 d . . .
N5 N 0.8466(5) 0.0148(5) 0.2829(4) 0.0292(17) Uani 1 1 d . . .
N3 N 0.7166(6) 0.2576(5) 0.0547(4) 0.0354(18) Uani 1 1 d . . .
N4 N 0.6846(5) 0.2366(5) 0.2430(4) 0.0318(18) Uani 1 1 d . . .
N2 N 1.0364(6) 0.3894(4) 0.1771(4) 0.0301(17) Uani 1 1 d . . .
N1 N 1.1699(5) 0.2037(4) 0.1995(4) 0.0292(17) Uani 1 1 d . . .
C54 C 1.1704(7) 0.2084(6) 0.4167(5) 0.031(2) Uani 1 1 d . . .
C32 C 0.8010(6) 0.1589(5) 0.3442(5) 0.025(2) Uani 1 1 d . . .
C7 C 0.8914(7) 0.4392(5) 0.3527(5) 0.027(2) Uani 1 1 d U . .
C20 C 0.8539(6) 0.1854(6) 0.4461(5) 0.031(2) Uani 1 1 d . . .
C19 C 0.9184(6) 0.2703(5) 0.4941(5) 0.026(2) Uani 1 1 d . . .
C3 C 1.0591(7) -0.0235(6) 0.1708(6) 0.036(2) Uani 1 1 d . . .
C10 C 1.0466(7) 0.3646(5) 0.4604(5) 0.027(2) Uani 1 1 d U . .
H10 H 1.1003 0.3407 0.4994 0.032 Uiso 1 1 calc R . .
C12 C 0.9956(6) 0.4603(5) 0.3617(5) 0.025(2) Uani 1 1 d . . .
H12 H 1.0135 0.5019 0.3319 0.030 Uiso 1 1 calc R . .
C39 C 0.7774(7) 0.3342(6) 0.0621(5) 0.032(2) Uani 1 1 d . . .
C43 C 0.6470(7) 0.2130(7) -0.0239(6) 0.045(3) Uani 1 1 d . . .
H43 H 0.6024 0.1589 -0.0293 0.054 Uiso 1 1 calc R . .
C29 C 1.3368(7) 0.5383(6) 0.4300(5) 0.034(2) Uani 1 1 d . . .
H29 H 1.3721 0.5998 0.4458 0.041 Uiso 1 1 calc R . .
C55 C 1.0798(7) 0.1028(6) 0.4589(6) 0.030(2) Uani 1 1 d . . .
H55 H 1.0201 0.0576 0.4448 0.036 Uiso 1 1 calc R . .
C8 C 0.8668(7) 0.3835(5) 0.4007(5) 0.026(2) Uani 1 1 d U . .
H8 H 0.7961 0.3734 0.3987 0.031 Uiso 1 1 calc R . .
C33 C 1.1686(6) 0.2557(6) 0.3443(5) 0.030(2) Uani 1 1 d . . .
C58 C 1.2535(7) 0.2301(6) 0.4975(6) 0.039(2) Uani 1 1 d . . .
H58 H 1.3133 0.2745 0.5098 0.047 Uiso 1 1 calc R . .
C49 C 0.7713(7) 0.0536(5) 0.3067(5) 0.027(2) Uani 1 1 d . . .
C44 C 0.7036(7) 0.2070(6) 0.3166(6) 0.032(2) Uani 1 1 d . . .
C24 C 0.9719(7) 0.2851(6) 0.5838(5) 0.034(2) Uani 1 1 d . . .
H24 H 1.0187 0.3413 0.6157 0.041 Uiso 1 1 calc R . .
C13 C 0.8055(7) 0.4726(5) 0.2896(6) 0.032(2) Uani 1 1 d . . .
C9 C 0.9435(6) 0.3422(5) 0.4515(5) 0.024(2) Uani 1 1 d . . .
C35 C 1.1309(7) 0.4326(6) 0.1873(5) 0.036(2) Uani 1 1 d . . .
H35 H 1.1898 0.3998 0.1961 0.043 Uiso 1 1 calc R . .
C40 C 0.7721(7) 0.3663(6) -0.0103(6) 0.042(2) Uani 1 1 d . . .
H40 H 0.8179 0.4201 -0.0039 0.050 Uiso 1 1 calc R . .
C52 C 0.7386(7) -0.1339(6) 0.2357(5) 0.036(2) Uani 1 1 d . . .
H52 H 0.7288 -0.1987 0.2111 0.043 Uiso 1 1 calc R . .
C56 C 1.1576(8) 0.1221(6) 0.5411(6) 0.042(2) Uani 1 1 d . . .
H56 H 1.1506 0.0930 0.5841 0.051 Uiso 1 1 calc R . .
C21 C 0.8414(7) 0.1214(6) 0.4926(6) 0.037(2) Uani 1 1 d . . .
H21 H 0.7962 0.0642 0.4617 0.044 Uiso 1 1 calc R . .
C26 C 1.2305(6) 0.3571(6) 0.3814(5) 0.029(2) Uani 1 1 d . . .
C28 C 1.3828(7) 0.4644(6) 0.4035(5) 0.039(2) Uani 1 1 d . . .
H28 H 1.4517 0.4746 0.4015 0.047 Uiso 1 1 calc R . .
C2 C 0.6092(8) -0.0643(6) 0.0374(6) 0.050(3) Uani 1 1 d . . .
H2A H 0.5618 -0.0804 -0.0241 0.075 Uiso 1 1 calc R . .
H2B H 0.5672 -0.0540 0.0750 0.075 Uiso 1 1 calc R . .
H2C H 0.6495 -0.1150 0.0488 0.075 Uiso 1 1 calc R . .
C59 C 1.2164(7) 0.1999(6) 0.2826(5) 0.031(2) Uani 1 1 d . . .
C53 C 0.8302(7) -0.0784(6) 0.2472(5) 0.033(2) Uani 1 1 d . . .
H53 H 0.8833 -0.1060 0.2298 0.040 Uiso 1 1 calc R . .
C23 C 0.9584(8) 0.2195(6) 0.6275(6) 0.041(2) Uani 1 1 d . . .
H23 H 0.9949 0.2312 0.6889 0.049 Uiso 1 1 calc R . .
C25 C 1.1826(6) 0.4327(5) 0.4118(5) 0.024(2) Uani 1 1 d . . .
C34 C 0.9518(7) 0.4348(6) 0.1629(5) 0.029(2) Uani 1 1 d . . .
C1 C 0.6836(7) 0.0213(6) 0.0563(6) 0.035(2) Uani 1 1 d . . .
C50 C 0.6787(7) 0.0022(6) 0.2978(5) 0.033(2) Uani 1 1 d . . .
H50 H 0.6270 0.0311 0.3164 0.040 Uiso 1 1 calc R . .
C37 C 1.0605(8) 0.5705(6) 0.1687(6) 0.043(2) Uani 1 1 d . . .
H37 H 1.0686 0.6325 0.1649 0.052 Uiso 1 1 calc R . .
C47 C 0.5589(7) 0.2746(7) 0.3417(7) 0.048(3) Uani 1 1 d . . .
H47 H 0.5154 0.2876 0.3757 0.057 Uiso 1 1 calc R . .
C38 C 0.9619(8) 0.5259(6) 0.1575(5) 0.038(2) Uani 1 1 d . . .
H38 H 0.9020 0.5573 0.1461 0.045 Uiso 1 1 calc R . .
C31 C 0.8482(6) 0.3837(5) 0.1580(5) 0.029(2) Uani 1 1 d . . .
C42 C 0.6372(8) 0.2426(7) -0.0982(6) 0.056(3) Uani 1 1 d . . .
H42 H 0.5867 0.2092 -0.1533 0.067 Uiso 1 1 calc R . .
C51 C 0.6620(7) -0.0932(6) 0.2608(5) 0.036(2) Uani 1 1 d . . .
H51 H 0.5981 -0.1297 0.2531 0.043 Uiso 1 1 calc R . .
C36 C 1.1446(8) 0.5246(7) 0.1851(6) 0.047(3) Uani 1 1 d . . .
H36 H 1.2130 0.5550 0.1952 0.057 Uiso 1 1 calc R . .
C17 C 0.6572(7) 0.5599(6) 0.2682(6) 0.044(3) Uani 1 1 d . . .
H17 H 0.6143 0.5968 0.2918 0.052 Uiso 1 1 calc R . .
C45 C 0.6045(7) 0.2854(6) 0.2204(6) 0.036(2) Uani 1 1 d . . .
H45 H 0.5914 0.3062 0.1689 0.044 Uiso 1 1 calc R . .
C57 C 1.2466(8) 0.1854(6) 0.5591(6) 0.045(3) Uani 1 1 d . . .
H57 H 1.3030 0.1978 0.6141 0.054 Uiso 1 1 calc R . .
C27 C 1.3308(7) 0.3756(6) 0.3796(5) 0.035(2) Uani 1 1 d . . .
H27 H 1.3646 0.3256 0.3614 0.043 Uiso 1 1 calc R . .
C61 C 1.3387(7) 0.1078(6) 0.2456(7) 0.044(3) Uani 1 1 d . . .
H61 H 1.3952 0.0731 0.2612 0.052 Uiso 1 1 calc R . .
C30 C 1.2374(7) 0.5202(6) 0.4331(5) 0.033(2) Uani 1 1 d . . .
H30 H 1.2049 0.5712 0.4510 0.039 Uiso 1 1 calc R . .
C63 C 1.2090(7) 0.1630(6) 0.1397(6) 0.039(2) Uani 1 1 d . . .
H63 H 1.1771 0.1666 0.0809 0.047 Uiso 1 1 calc R . .
C11 C 1.0750(6) 0.4212(5) 0.4142(5) 0.026(2) Uani 1 1 d U . .
C22 C 0.8931(7) 0.1392(6) 0.5822(6) 0.042(2) Uani 1 1 d . . .
H22 H 0.8825 0.0947 0.6119 0.050 Uiso 1 1 calc R . .
C62 C 1.2950(8) 0.1155(6) 0.1615(7) 0.043(3) Uani 1 1 d . . .
H62 H 1.3231 0.0888 0.1186 0.052 Uiso 1 1 calc R . .
C48 C 0.6402(7) 0.2240(6) 0.3661(6) 0.040(2) Uani 1 1 d . . .
H48 H 0.6526 0.2010 0.4164 0.048 Uiso 1 1 calc R . .
C18 C 0.7387(7) 0.5269(6) 0.3217(6) 0.037(2) Uani 1 1 d . . .
H18 H 0.7509 0.5408 0.3825 0.045 Uiso 1 1 calc R . .
C14 C 0.7849(7) 0.4498(5) 0.1992(5) 0.031(2) Uani 1 1 d . . .
C4 C 1.1140(8) -0.1080(7) 0.1830(6) 0.053(3) Uani 1 1 d . . .
H4A H 1.1131 -0.1439 0.1264 0.079 Uiso 1 1 calc R . .
H4B H 1.0766 -0.1466 0.2071 0.079 Uiso 1 1 calc R . .
H4C H 1.1875 -0.0878 0.2235 0.079 Uiso 1 1 calc R . .
C41 C 0.7002(8) 0.3196(7) -0.0916(6) 0.055(3) Uani 1 1 d . . .
H41 H 0.6949 0.3409 -0.1418 0.066 Uiso 1 1 calc R . .
C60 C 1.2994(7) 0.1511(6) 0.3071(6) 0.035(2) Uani 1 1 d . . .
H60 H 1.3293 0.1474 0.3659 0.041 Uiso 1 1 calc R . .
C5 C 0.2872(10) 0.3346(7) 1.0101(9) 0.067(3) Uani 1 1 d . . .
C46 C 0.5408(7) 0.3065(6) 0.2678(7) 0.047(3) Uani 1 1 d . . .
H46 H 0.4857 0.3421 0.2503 0.056 Uiso 1 1 calc R . .
C15 C 0.7011(7) 0.4853(6) 0.1469(6) 0.041(2) Uani 1 1 d . . .
H15 H 0.6875 0.4716 0.0858 0.049 Uiso 1 1 calc R . .
C16 C 0.6375(8) 0.5389(6) 0.1788(6) 0.047(3) Uani 1 1 d . . .
H16 H 0.5813 0.5612 0.1406 0.057 Uiso 1 1 calc R . .
O5 O 1.0612(4) 0.2541(3) 0.2948(3) 0.0272(13) Uani 1 1 d . . .
S2A S 0.4404(4) 0.7551(4) 0.3617(4) 0.0668(17) Uani 0.621(4) 1 d PD A 1
O14A O 0.4846(8) 0.7752(9) 0.4637(6) 0.0657(15) Uani 0.621(4) 1 d PD A 1
O15A O 0.4878(9) 0.8232(8) 0.3309(7) 0.0657(15) Uani 0.621(4) 1 d PD A 1
O13A O 0.4371(17) 0.6631(10) 0.3194(12) 0.169(9) Uani 0.621(4) 1 d PD A 1
F4A F 0.3126(9) 0.8717(7) 0.3750(7) 0.0863(16) Uani 0.621(4) 1 d PD A 1
F6A F 0.2573(8) 0.7594(9) 0.2670(7) 0.105(4) Uani 0.621(4) 1 d PD A 1
F5A F 0.2791(10) 0.7350(9) 0.3995(9) 0.134(6) Uani 0.621(4) 1 d PD A 1
C6A C 0.3166(13) 0.7753(9) 0.3520(9) 0.067(3) Uani 0.621(4) 1 d PD A 1
S2B S 0.4825(7) 0.7890(5) 0.3942(5) 0.0435(6) Uani 0.379(4) 1 d PD A 2
O14B O 0.5038(14) 0.7549(13) 0.3095(9) 0.0657(15) Uani 0.379(4) 1 d PD A 2
O15B O 0.5307(13) 0.8890(10) 0.4453(10) 0.0657(15) Uani 0.379(4) 1 d PD A 2
O13B O 0.4975(14) 0.7163(12) 0.4361(11) 0.0657(15) Uani 0.379(4) 1 d PD A 2
F6B F 0.3065(12) 0.7188(10) 0.3087(11) 0.0863(16) Uani 0.379(4) 1 d PD A 2
F5B F 0.3494(13) 0.8735(11) 0.4286(11) 0.0863(16) Uani 0.379(4) 1 d PD A 2
F4B F 0.3820(13) 0.8860(10) 0.3099(10) 0.0863(16) Uani 0.379(4) 1 d PD A 2
C6B C 0.3550(16) 0.8138(10) 0.3488(12) 0.067(3) Uani 0.379(4) 1 d PD A 2
O16 O 0.5125(8) 0.0408(9) 0.4004(7) 0.115(6) Uani 0.87(3) 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'
F F 0.0171 0.0103 '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
O3 Mn2 O6 173.7(2) . .
O3 Mn2 O1 86.0(2) . .
O6 Mn2 O1 94.1(2) . .
O3 Mn2 N4 101.1(2) . .
O6 Mn2 N4 82.2(2) . .
O1 Mn2 N4 147.2(3) . .
O3 Mn2 N3 76.8(2) . .
O6 Mn2 N3 97.4(3) . .
O1 Mn2 N3 110.6(2) . .
N4 Mn2 N3 102.2(3) . .
O3 Mn2 O4 87.3(2) . .
O6 Mn2 O4 98.8(2) . .
O1 Mn2 O4 76.37(19) . .
N4 Mn2 O4 72.1(2) . .
N3 Mn2 O4 161.9(2) . .
O3 Mn2 Mn3 90.54(16) . .
O6 Mn2 Mn3 93.36(16) . .
O1 Mn2 Mn3 37.68(15) . .
N4 Mn2 Mn3 109.7(2) . .
N3 Mn2 Mn3 147.39(18) . .
O4 Mn2 Mn3 39.20(12) . .
O3 Mn2 Mn1 47.34(15) . .
O6 Mn2 Mn1 131.63(17) . .
O1 Mn2 Mn1 39.21(16) . .
N4 Mn2 Mn1 141.84(18) . .
N3 Mn2 Mn1 91.48(19) . .
O4 Mn2 Mn1 83.86(13) . .
Mn3 Mn2 Mn1 59.12(4) . .
O2 Mn1 O5 168.5(2) . .
O2 Mn1 O1 88.2(2) . .
O5 Mn1 O1 85.0(2) . .
O2 Mn1 N2 90.0(2) . .
O5 Mn1 N2 100.9(2) . .
O1 Mn1 N2 145.9(3) . .
O2 Mn1 N1 97.4(2) . .
O5 Mn1 N1 76.2(2) . .
O1 Mn1 N1 109.0(2) . .
N2 Mn1 N1 105.0(3) . .
O2 Mn1 O3 103.0(2) . .
O5 Mn1 O3 84.1(2) . .
O1 Mn1 O3 74.9(2) . .
N2 Mn1 O3 72.4(2) . .
N1 Mn1 O3 159.4(2) . .
O2 Mn1 Mn3 122.83(17) . .
O5 Mn1 Mn3 48.24(16) . .
O1 Mn1 Mn3 38.15(15) . .
N2 Mn1 Mn3 143.44(17) . .
N1 Mn1 Mn3 87.68(17) . .
O3 Mn1 Mn3 83.76(14) . .
O2 Mn1 Mn2 92.50(17) . .
O5 Mn1 Mn2 87.74(16) . .
O1 Mn1 Mn2 37.84(15) . .
N2 Mn1 Mn2 108.3(2) . .
N1 Mn1 Mn2 145.15(17) . .
O3 Mn1 Mn2 37.56(14) . .
Mn3 Mn1 Mn2 59.26(4) . .
O2 Mn1 Na 44.51(17) . .
O5 Mn1 Na 125.18(17) . .
O1 Mn1 Na 48.77(15) . .
N2 Mn1 Na 133.73(18) . .
N1 Mn1 Na 91.21(18) . .
O3 Mn1 Na 105.38(15) . .
Mn3 Mn1 Na 78.64(7) . .
Mn2 Mn1 Na 72.90(6) . .
O1 Mn3 O4 86.3(2) . .
O1 Mn3 O8 96.9(2) . .
O4 Mn3 O8 166.6(2) . .
O1 Mn3 N6 151.1(3) . .
O4 Mn3 N6 96.9(2) . .
O8 Mn3 N6 86.6(2) . .
O1 Mn3 O5 78.5(2) . .
O4 Mn3 O5 84.6(2) . .
O8 Mn3 O5 108.8(2) . .
N6 Mn3 O5 73.2(2) . .
O1 Mn3 N5 106.9(2) . .
O4 Mn3 N5 75.2(2) . .
O8 Mn3 N5 91.4(2) . .
N6 Mn3 N5 101.7(3) . .
O5 Mn3 N5 158.6(2) . .
O1 Mn3 Mn1 40.73(16) . .
O4 Mn3 Mn1 91.92(16) . .
O8 Mn3 Mn1 99.03(16) . .
N6 Mn3 Mn1 110.4(2) . .
O5 Mn3 Mn1 39.10(13) . .
N5 Mn3 Mn1 146.75(17) . .
O1 Mn3 Mn2 38.80(15) . .
O4 Mn3 Mn2 48.09(15) . .
O8 Mn3 Mn2 132.07(16) . .
N6 Mn3 Mn2 140.26(17) . .
O5 Mn3 Mn2 83.79(14) . .
N5 Mn3 Mn2 88.05(17) . .
Mn1 Mn3 Mn2 61.62(4) . .
O10 S1 O11 115.0(4) . .
O10 S1 O12 114.7(4) . .
O11 S1 O12 115.1(4) . .
O10 S1 C5 102.8(5) . .
O11 S1 C5 102.5(5) . .
O12 S1 C5 104.3(5) . .
O7 Na O2 115.1(2) . .
O7 Na O9 123.2(2) . .
O2 Na O9 105.5(2) . .
O7 Na O9 122.0(2) . 2_755
O2 Na O9 101.2(2) . 2_755
O9 Na O9 84.5(2) . 2_755
O7 Na O1 77.3(2) . .
O2 Na O1 68.83(19) . .
O9 Na O1 82.5(2) . .
O9 Na O1 160.6(2) 2_755 .
O7 Na Mn1 108.15(17) . .
O2 Na Mn1 34.11(13) . .
O9 Na Mn1 84.28(17) . .
O9 Na Mn1 126.03(18) 2_755 .
O1 Na Mn1 38.28(13) . .
O7 Na Na 136.6(2) . 2_755
O2 Na Na 108.07(19) . 2_755
O9 Na Na 43.32(15) . 2_755
O9 Na Na 41.16(15) 2_755 2_755
O1 Na Na 124.29(19) . 2_755
Mn1 Na Na 109.85(13) . 2_755
C31 O3 Mn2 123.4(5) . .
C31 O3 Mn1 112.0(4) . .
Mn2 O3 Mn1 95.1(2) . .
C32 O4 Mn3 123.7(4) . .
C32 O4 Mn2 113.2(4) . .
Mn3 O4 Mn2 92.7(2) . .
C3 O8 Mn3 141.1(5) . .
C3 O9 Na 133.4(5) . .
C3 O9 Na 128.4(5) . 2_755
Na O9 Na 95.5(2) . 2_755
Mn3 O1 Mn2 103.5(2) . .
Mn3 O1 Mn1 101.1(2) . .
Mn2 O1 Mn1 103.0(2) . .
Mn3 O1 Na 131.9(3) . .
Mn2 O1 Na 117.8(2) . .
Mn1 O1 Na 93.0(2) . .
C1 O6 Mn2 124.6(5) . .
Mn1 O2 Na 101.4(2) . .
C1 O7 Na 137.0(6) . .
C55 N6 C54 119.7(7) . .
C55 N6 Mn3 122.5(6) . .
C54 N6 Mn3 117.8(6) . .
C49 N5 C53 118.9(7) . .
C49 N5 Mn3 113.3(5) . .
C53 N5 Mn3 125.5(6) . .
C39 N3 C43 118.5(8) . .
C39 N3 Mn2 110.9(5) . .
C43 N3 Mn2 127.3(6) . .
C45 N4 C44 118.5(7) . .
C45 N4 Mn2 124.7(6) . .
C44 N4 Mn2 116.8(6) . .
C35 N2 C34 119.9(7) . .
C35 N2 Mn1 122.1(6) . .
C34 N2 Mn1 117.9(5) . .
C59 N1 C63 119.0(7) . .
C59 N1 Mn1 112.5(5) . .
C63 N1 Mn1 126.7(6) . .
N6 C54 C58 121.5(8) . .
N6 C54 C33 115.9(7) . .
C58 C54 C33 122.6(8) . .
O4 C32 C44 106.2(6) . .
O4 C32 C49 107.2(6) . .
C44 C32 C49 110.9(7) . .
O4 C32 C20 111.2(6) . .
C44 C32 C20 109.9(6) . .
C49 C32 C20 111.3(6) . .
C12 C7 C8 119.3(8) . .
C12 C7 C13 120.7(7) . .
C8 C7 C13 120.0(7) . .
C21 C20 C19 117.6(8) . .
C21 C20 C32 119.8(7) . .
C19 C20 C32 122.6(7) . .
C24 C19 C20 119.2(7) . .
C24 C19 C9 117.6(7) . .
C20 C19 C9 122.7(7) . .
O9 C3 O8 126.3(8) . .
O9 C3 C4 118.9(8) . .
O8 C3 C4 114.8(8) . .
C9 C10 C11 122.0(8) . .
C9 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C7 C12 C11 120.6(7) . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
N3 C39 C40 121.6(8) . .
N3 C39 C31 113.3(7) . .
C40 C39 C31 125.1(8) . .
N3 C43 C42 122.4(9) . .
N3 C43 H43 118.8 . .
C42 C43 H43 118.8 . .
C28 C29 C30 117.6(8) . .
C28 C29 H29 121.2 . .
C30 C29 H29 121.2 . .
N6 C55 C56 122.3(9) . .
N6 C55 H55 118.9 . .
C56 C55 H55 118.9 . .
C7 C8 C9 121.0(7) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
O5 C33 C59 106.9(6) . .
O5 C33 C54 106.6(7) . .
C59 C33 C54 110.4(7) . .
O5 C33 C26 111.4(6) . .
C59 C33 C26 108.6(7) . .
C54 C33 C26 112.7(6) . .
C57 C58 C54 118.2(9) . .
C57 C58 H58 120.9 . .
C54 C58 H58 120.9 . .
N5 C49 C50 122.1(7) . .
N5 C49 C32 112.6(7) . .
C50 C49 C32 125.4(7) . .
N4 C44 C48 121.0(8) . .
N4 C44 C32 116.9(7) . .
C48 C44 C32 122.0(8) . .
C23 C24 C19 121.5(8) . .
C23 C24 H24 119.3 . .
C19 C24 H24 119.3 . .
C14 C13 C18 118.5(8) . .
C14 C13 C7 123.1(7) . .
C18 C13 C7 118.3(7) . .
C10 C9 C8 118.7(7) . .
C10 C9 C19 118.2(7) . .
C8 C9 C19 123.1(7) . .
N2 C35 C36 121.2(9) . .
N2 C35 H35 119.4 . .
C36 C35 H35 119.4 . .
C41 C40 C39 119.6(9) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C51 C52 C53 118.5(8) . .
C51 C52 H52 120.8 . .
C53 C52 H52 120.8 . .
C55 C56 C57 117.9(8) . .
C55 C56 H56 121.1 . .
C57 C56 H56 121.1 . .
C22 C21 C20 121.8(8) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C27 C26 C25 118.4(7) . .
C27 C26 C33 120.2(7) . .
C25 C26 C33 121.3(7) . .
C29 C28 C27 120.9(8) . .
C29 C28 H28 119.5 . .
C27 C28 H28 119.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N1 C59 C60 121.8(7) . .
N1 C59 C33 112.8(7) . .
C60 C59 C33 125.3(8) . .
N5 C53 C52 122.0(8) . .
N5 C53 H53 119.0 . .
C52 C53 H53 119.0 . .
C22 C23 C24 119.4(9) . .
C22 C23 H23 120.3 . .
C24 C23 H23 120.3 . .
C30 C25 C26 117.3(7) . .
C30 C25 C11 119.6(7) . .
C26 C25 C11 122.9(7) . .
N2 C34 C38 120.3(8) . .
N2 C34 C31 117.2(7) . .
C38 C34 C31 122.4(8) . .
O7 C1 O6 123.5(8) . .
O7 C1 C2 121.1(8) . .
O6 C1 C2 115.4(8) . .
C49 C50 C51 118.8(8) . .
C49 C50 H50 120.6 . .
C51 C50 H50 120.6 . .
C36 C37 C38 119.3(9) . .
C36 C37 H37 120.4 . .
C38 C37 H37 120.4 . .
C48 C47 C46 119.7(9) . .
C48 C47 H47 120.2 . .
C46 C47 H47 120.2 . .
C37 C38 C34 119.4(9) . .
C37 C38 H38 120.3 . .
C34 C38 H38 120.3 . .
O3 C31 C34 106.8(7) . .
O3 C31 C14 112.3(6) . .
C34 C31 C14 111.8(6) . .
O3 C31 C39 105.5(6) . .
C34 C31 C39 111.3(7) . .
C14 C31 C39 109.0(7) . .
C41 C42 C43 119.5(9) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C52 C51 C50 119.7(8) . .
C52 C51 H51 120.1 . .
C50 C51 H51 120.1 . .
C37 C36 C35 119.8(9) . .
C37 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
C18 C17 C16 119.5(8) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
N4 C45 C46 123.3(9) . .
N4 C45 H45 118.4 . .
C46 C45 H45 118.4 . .
C58 C57 C56 120.4(9) . .
C58 C57 H57 119.8 . .
C56 C57 H57 119.8 . .
C28 C27 C26 121.7(8) . .
C28 C27 H27 119.2 . .
C26 C27 H27 119.2 . .
C62 C61 C60 118.9(9) . .
C62 C61 H61 120.5 . .
C60 C61 H61 120.5 . .
C25 C30 C29 124.0(8) . .
C25 C30 H30 118.0 . .
C29 C30 H30 118.0 . .
N1 C63 C62 121.5(8) . .
N1 C63 H63 119.2 . .
C62 C63 H63 119.2 . .
C10 C11 C12 118.0(7) . .
C10 C11 C25 122.1(7) . .
C12 C11 C25 119.6(7) . .
C23 C22 C21 120.4(8) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C61 C62 C63 119.2(8) . .
C61 C62 H62 120.4 . .
C63 C62 H62 120.4 . .
C47 C48 C44 119.3(9) . .
C47 C48 H48 120.4 . .
C44 C48 H48 120.4 . .
C17 C18 C13 122.2(8) . .
C17 C18 H18 118.9 . .
C13 C18 H18 118.9 . .
C15 C14 C13 117.4(8) . .
C15 C14 C31 120.9(7) . .
C13 C14 C31 121.6(8) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C42 C41 C40 118.4(9) . .
C42 C41 H41 120.8 . .
C40 C41 H41 120.8 . .
C61 C60 C59 119.4(8) . .
C61 C60 H60 120.3 . .
C59 C60 H60 120.3 . .
F1 C5 F2 107.5(10) . .
F1 C5 F3 105.1(9) . .
F2 C5 F3 104.4(8) . .
F1 C5 S1 113.7(7) . .
F2 C5 S1 113.3(8) . .
F3 C5 S1 112.1(9) . .
C45 C46 C47 118.2(9) . .
C45 C46 H46 120.9 . .
C47 C46 H46 120.9 . .
C16 C15 C14 123.7(9) . .
C16 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
C15 C16 C17 118.7(9) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C33 O5 Mn1 122.9(4) . .
C33 O5 Mn3 110.6(5) . .
Mn1 O5 Mn3 92.7(2) . .
O13A S2A O15A 115.2(8) . .
O13A S2A O14A 113.4(9) . .
O15A S2A O14A 112.5(7) . .
O13A S2A C6A 109.4(10) . .
O15A S2A C6A 108.5(7) . .
O14A S2A C6A 95.9(7) . .
F5A C6A F6A 117.3(14) . .
F5A C6A F4A 109.4(12) . .
F6A C6A F4A 96.7(11) . .
F5A C6A S2A 112.3(10) . .
F6A C6A S2A 109.0(10) . .
F4A C6A S2A 111.1(10) . .
O13B S2B O15B 121.0(11) . .
O13B S2B O14B 106.0(11) . .
O15B S2B O14B 115.4(10) . .
O13B S2B C6B 119.1(10) . .
O15B S2B C6B 94.9(8) . .
O14B S2B C6B 98.5(9) . .
F6B C6B F5B 126.6(15) . .
F6B C6B F4B 130.5(15) . .
F5B C6B F4B 98.6(12) . .
F6B C6B S2B 95.3(11) . .
F5B C6B S2B 97.8(11) . .
F4B C6B S2B 97.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn2 O3 1.882(5) .
Mn2 O6 1.911(5) .
Mn2 O1 1.936(5) .
Mn2 N4 2.157(7) .
Mn2 N3 2.233(7) .
Mn2 O4 2.238(5) .
Mn2 Mn3 3.0043(17) .
Mn2 Mn1 3.0755(18) .
Mn1 O2 1.840(5) .
Mn1 O5 1.894(5) .
Mn1 O1 1.995(5) .
Mn1 N2 2.114(7) .
Mn1 N1 2.219(7) .
Mn1 O3 2.271(5) .
Mn1 Mn3 2.9999(17) .
Mn1 Na 3.216(3) .
Mn3 O1 1.889(5) .
Mn3 O4 1.901(5) .
Mn3 O8 1.911(5) .
Mn3 N6 2.108(7) .
Mn3 O5 2.240(5) .
Mn3 N5 2.242(7) .
S1 O10 1.436(7) .
S1 O11 1.437(6) .
S1 O12 1.451(6) .
S1 C5 1.788(13) .
Na O7 2.283(7) .
Na O2 2.300(6) .
Na O9 2.305(7) .
Na O9 2.403(6) 2_755
Na O1 2.422(6) .
Na Na 3.485(6) 2_755
O3 C31 1.407(9) .
O4 C32 1.402(9) .
O8 C3 1.291(10) .
O9 C3 1.255(10) .
O9 Na 2.403(6) 2_755
F3 C5 1.359(11) .
O6 C1 1.308(10) .
F2 C5 1.342(12) .
O7 C1 1.232(10) .
F1 C5 1.328(13) .
N6 C55 1.339(10) .
N6 C54 1.342(10) .
N5 C49 1.338(9) .
N5 C53 1.365(10) .
N3 C39 1.328(10) .
N3 C43 1.331(11) .
N4 C45 1.343(10) .
N4 C44 1.355(10) .
N2 C35 1.338(10) .
N2 C34 1.351(10) .
N1 C59 1.339(10) .
N1 C63 1.340(10) .
C54 C58 1.395(11) .
C54 C33 1.533(12) .
C32 C44 1.528(11) .
C32 C49 1.537(11) .
C32 C20 1.561(11) .
C7 C12 1.377(11) .
C7 C8 1.381(11) .
C7 C13 1.486(11) .
C20 C21 1.401(11) .
C20 C19 1.403(11) .
C19 C24 1.392(11) .
C19 C9 1.502(11) .
C3 C4 1.529(12) .
C10 C9 1.366(11) .
C10 C11 1.388(11) .
C10 H10 0.9500 .
C12 C11 1.398(11) .
C12 H12 0.9500 .
C39 C40 1.388(11) .
C39 C31 1.551(12) .
C43 C42 1.383(12) .
C43 H43 0.9500 .
C29 C28 1.369(11) .
C29 C30 1.378(11) .
C29 H29 0.9500 .
C55 C56 1.380(12) .
C55 H55 0.9500 .
C8 C9 1.383(11) .
C8 H8 0.9500 .
C33 O5 1.408(9) .
C33 C59 1.529(11) .
C33 C26 1.573(11) .
C58 C57 1.378(12) .
C58 H58 0.9500 .
C49 C50 1.377(11) .
C44 C48 1.384(11) .
C24 C23 1.391(12) .
C24 H24 0.9500 .
C13 C14 1.404(11) .
C13 C18 1.416(11) .
C35 C36 1.392(12) .
C35 H35 0.9500 .
C40 C41 1.376(12) .
C40 H40 0.9500 .
C52 C51 1.376(11) .
C52 C53 1.382(11) .
C52 H52 0.9500 .
C56 C57 1.390(12) .
C56 H56 0.9500 .
C21 C22 1.383(11) .
C21 H21 0.9500 .
C26 C27 1.383(11) .
C26 C25 1.425(11) .
C28 C27 1.374(11) .
C28 H28 0.9500 .
C2 C1 1.487(12) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C59 C60 1.377(11) .
C53 H53 0.9500 .
C23 C22 1.349(12) .
C23 H23 0.9500 .
C25 C30 1.377(11) .
C25 C11 1.474(11) .
C34 C38 1.391(11) .
C34 C31 1.525(11) .
C50 C51 1.399(11) .
C50 H50 0.9500 .
C37 C36 1.350(12) .
C37 C38 1.390(12) .
C37 H37 0.9500 .
C47 C48 1.378(12) .
C47 C46 1.382(13) .
C47 H47 0.9500 .
C38 H38 0.9500 .
C31 C14 1.551(11) .
C42 C41 1.354(13) .
C42 H42 0.9500 .
C51 H51 0.9500 .
C36 H36 0.9500 .
C17 C18 1.368(12) .
C17 C16 1.391(12) .
C17 H17 0.9500 .
C45 C46 1.366(12) .
C45 H45 0.9500 .
C57 H57 0.9500 .
C27 H27 0.9500 .
C61 C62 1.372(13) .
C61 C60 1.375(11) .
C61 H61 0.9500 .
C30 H30 0.9500 .
C63 C62 1.390(12) .
C63 H63 0.9500 .
C22 H22 0.9500 .
C62 H62 0.9500 .
C48 H48 0.9500 .
C18 H18 0.9500 .
C14 C15 1.399(12) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C41 H41 0.9500 .
C60 H60 0.9500 .
C46 H46 0.9500 .
C15 C16 1.374(12) .
C15 H15 0.9500 .
C16 H16 0.9500 .
S2A O13A 1.395(13) .
S2A O15A 1.451(10) .
S2A O14A 1.563(10) .
S2A C6A 1.684(16) .
F4A C6A 1.421(13) .
F6A C6A 1.340(14) .
F5A C6A 1.308(13) .
S2B O13B 1.415(13) .
S2B O15B 1.530(13) .
S2B O14B 1.532(13) .
S2B C6B 1.74(2) .
F6B C6B 1.441(15) .
F5B C6B 1.466(15) .
F4B C6B 1.471(15) .
