#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:10:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179526 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/23/4342345.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_4342345
loop_
_publ_author_name
'Bhattacharya, Saurav'
'Bhattacharyya, Aninda J.'
'Natarajan, Srinivasan'
_publ_section_title
;
 High proton mobility, solvent induced single crystal to single crystal
 structural transformation, and related studies on a family of compounds
 formed from mn3 oxo-clusters.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1254
_journal_page_last               1271
_journal_paper_doi               10.1021/ic5018517
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C64 H32 Mn4 N2 O26 S4'
_chemical_formula_weight         1592.92
_chemical_name_common            'Manganese sulfonyldibenzoates'
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.959(8)
_cell_angle_beta                 102.950(9)
_cell_angle_gamma                92.406(9)
_cell_formula_units_Z            2
_cell_length_a                   11.6384(18)
_cell_length_b                   21.052(4)
_cell_length_c                   24.247(4)
_cell_measurement_temperature    120(2)
_cell_volume                     5185.9(16)
_computing_cell_refinement       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'Ortep-3 (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur,Eos(Nova) CCD detector'
_diffrn_measurement_method       'fω 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  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            81884
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            Pale_Yellow
_exptl_crystal_density_diffrn    1.020
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         20344
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0761
_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)+(0.1211P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2283
_reflns_number_gt                9734
_reflns_number_total             20344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018517_si_002.cif
_cod_data_source_block           compound_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342345--4342351.cif.
;
_cod_original_cell_volume        5186.0(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4342345
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
Mn1 Mn 0.42036(6) 0.17038(4) 0.34079(3) 0.0374(2) Uani 1 1 d .
Mn2 Mn 0.66444(7) 0.23569(4) 0.29297(3) 0.0445(2) Uani 1 1 d .
Mn3 Mn 0.12852(7) 0.05723(4) 0.29299(3) 0.0454(2) Uani 1 1 d .
Mn4 Mn 0.87264(6) 0.12270(4) 0.24541(3) 0.0424(2) Uani 1 1 d .
S1 S 0.8431(2) 0.46766(10) 0.70245(7) 0.0956(8) Uani 1 1 d .
S2 S 0.34519(14) -0.21054(8) 0.08094(6) 0.0549(4) Uani 1 1 d .
S3 S 0.6407(2) -0.23494(11) 0.29748(8) 0.0965(8) Uani 1 1 d .
S4 S 0.23579(14) 0.29147(8) 0.08100(6) 0.0546(4) Uani 1 1 d .
N1 N 1.0037(9) 0.3396(5) 0.3861(5) 0.193(4) Uiso 1 1 d D
N2 N -0.1141(9) 0.0468(5) 0.3856(5) 0.178(4) Uiso 1 1 d D
O1 O 0.5822(4) 0.2112(2) 0.4129(2) 0.0797(14) Uani 1 1 d .
O2 O 0.6691(5) -0.2015(2) 0.5869(2) 0.0826(14) Uani 1 1 d .
O3 O 0.4280(3) 0.0662(2) 0.33573(16) 0.0530(10) Uani 1 1 d .
O4 O 0.5920(3) 0.7305(2) 0.66402(16) 0.0558(10) Uani 1 1 d .
O5 O 0.2440(3) 0.12251(18) 0.26355(14) 0.0438(8) Uani 1 1 d .
O6 O 0.5187(3) 0.14077(18) 0.26379(15) 0.0424(8) Uani 1 1 d .
O7 O 0.7131(4) 0.2711(2) 0.39004(18) 0.0741(13) Uani 1 1 d .
O8 O 0.4601(4) 0.6953(2) 0.70373(19) 0.0626(11) Uani 1 1 d .
O9 O 0.3422(3) -0.2161(2) -0.19886(17) 0.0664(12) Uani 1 1 d .
O10 O 0.8817(4) 0.2302(3) 0.3160(2) 0.0864(15) Uani 1 1 d D
O11 O 0.6938(3) 0.1092(2) 0.25592(17) 0.0588(10) Uani 1 1 d .
O12 O 0.8229(4) -0.1183(3) 0.61014(18) 0.0761(13) Uani 1 1 d .
O13 O 0.2560(3) -0.0092(2) 0.29612(19) 0.0638(11) Uani 1 1 d .
O14 O -0.0418(3) 0.0176(2) -0.19870(17) 0.0669(12) Uani 1 1 d .
O15 O -0.0655(4) 0.0854(3) 0.3163(2) 0.0839(15) Uani 1 1 d D
O16 O 0.0623(3) 0.1468(2) 0.25585(17) 0.0586(10) Uani 1 1 d .
O17 O 0.1900(3) -0.1596(2) -0.17751(18) 0.0722(12) Uani 1 1 d .
O18 O 0.1320(3) -0.0186(2) -0.17762(17) 0.0688(12) Uani 1 1 d .
O19 O 0.9696(5) 0.4958(3) 0.7161(3) 0.148(3) Uani 1 1 d .
O20 O 0.8050(7) 0.4387(3) 0.7400(2) 0.138(3) Uani 1 1 d .
O21 O 0.4305(4) -0.2572(2) 0.08515(18) 0.0747(13) Uani 1 1 d .
O22 O 0.2304(4) -0.2209(2) 0.09180(18) 0.0692(12) Uani 1 1 d .
O23 O 0.7524(6) -0.2213(4) 0.2837(3) 0.146(3) Uani 1 1 d .
O24 O 0.5658(7) -0.3019(3) 0.2592(2) 0.139(3) Uani 1 1 d .
O25 O 0.3609(4) 0.3124(2) 0.09177(18) 0.0686(12) Uani 1 1 d .
O26 O 0.1545(4) 0.3423(2) 0.08512(18) 0.0728(12) Uani 1 1 d .
C1 C 0.6674(5) 0.2605(3) 0.4275(3) 0.0577(16) Uani 1 1 d .
C2 C 0.7180(5) 0.3071(3) 0.4967(2) 0.0454(13) Uani 1 1 d .
C3 C 0.8106(5) 0.3625(3) 0.5169(2) 0.0543(15) Uani 1 1 d .
H3 H 0.8456 0.3681 0.4880 0.065 Uiso 1 1 calc R
C4 C 0.8502(6) 0.4094(3) 0.5805(3) 0.0671(17) Uani 1 1 d .
H4 H 0.9121 0.4463 0.5937 0.080 Uiso 1 1 calc R
C5 C 0.8012(6) 0.4029(3) 0.6239(2) 0.0554(15) Uani 1 1 d .
C6 C 0.7104(7) 0.3470(4) 0.6040(3) 0.0743(19) Uani 1 1 d .
H6 H 0.6768 0.3413 0.6333 0.089 Uiso 1 1 calc R
C7 C 0.6695(5) 0.2997(3) 0.5408(3) 0.0619(16) Uani 1 1 d .
H7 H 0.6085 0.2624 0.5279 0.074 Uiso 1 1 calc R
C8 C 0.7564(6) 0.5336(3) 0.7009(3) 0.0622(17) Uani 1 1 d .
C9 C 0.8048(6) 0.5859(4) 0.6842(3) 0.0712(19) Uani 1 1 d .
H9 H 0.8805 0.5863 0.6776 0.085 Uiso 1 1 calc R
C10 C 0.7354(5) 0.6336(3) 0.6786(3) 0.0595(16) Uani 1 1 d .
H10 H 0.7633 0.6663 0.6664 0.071 Uiso 1 1 calc R
C11 C 0.6260(5) 0.6359(3) 0.6902(2) 0.0428(13) Uani 1 1 d .
C12 C 0.5851(6) 0.5878(3) 0.7066(3) 0.0741(19) Uani 1 1 d .
H12 H 0.5112 0.5895 0.7155 0.089 Uiso 1 1 calc R
C13 C 0.6517(9) 0.5349(4) 0.7109(4) 0.106(3) Uani 1 1 d .
H13 H 0.6205 0.5010 0.7209 0.127 Uiso 1 1 calc R
C14 C 0.5539(5) 0.6909(3) 0.6847(2) 0.0454(13) Uani 1 1 d .
C15 C 0.5823(4) 0.0925(3) 0.2430(2) 0.0389(12) Uani 1 1 d .
C16 C 0.5223(4) 0.0168(3) 0.2054(2) 0.0397(12) Uani 1 1 d .
C17 C 0.4017(4) 0.0005(3) 0.1875(2) 0.0428(13) Uani 1 1 d .
H17 H 0.3554 0.0364 0.1992 0.051 Uiso 1 1 calc R
C18 C 0.3471(5) -0.0695(3) 0.1519(2) 0.0475(14) Uani 1 1 d .
H18 H 0.2645 -0.0806 0.1414 0.057 Uiso 1 1 calc R
C19 C 0.4148(5) -0.1226(3) 0.1319(2) 0.0472(13) Uani 1 1 d .
C20 C 0.5399(5) -0.1055(3) 0.1494(3) 0.0572(15) Uani 1 1 d .
H20 H 0.5865 -0.1412 0.1367 0.069 Uiso 1 1 calc R
C21 C 0.5921(5) -0.0372(3) 0.1847(3) 0.0565(15) Uani 1 1 d .
H21 H 0.6746 -0.0258 0.1954 0.068 Uiso 1 1 calc R
C22 C 0.3215(5) -0.2121(3) 0.0054(2) 0.0464(13) Uani 1 1 d .
C23 C 0.2269(5) -0.1790(3) -0.0126(3) 0.0636(17) Uani 1 1 d .
H23 H 0.1756 -0.1607 0.0128 0.076 Uiso 1 1 calc R
C24 C 0.2128(5) -0.1746(3) -0.0676(2) 0.0581(16) Uani 1 1 d .
H24 H 0.1497 -0.1539 -0.0804 0.070 Uiso 1 1 calc R
C25 C 0.2898(4) -0.2000(3) -0.1059(2) 0.0463(13) Uani 1 1 d .
C26 C 0.3807(5) -0.2335(3) -0.0878(3) 0.0567(15) Uani 1 1 d .
H26 H 0.4310 -0.2527 -0.1135 0.068 Uiso 1 1 calc R
C27 C 0.3962(5) -0.2384(3) -0.0317(2) 0.0529(14) Uani 1 1 d .
H27 H 0.4584 -0.2598 -0.0191 0.063 Uiso 1 1 calc R
C28 C 0.2728(5) -0.1925(3) -0.1664(2) 0.0546(15) Uani 1 1 d .
C29 C 0.3683(5) 0.0063(3) 0.3150(2) 0.0435(13) Uani 1 1 d .
C30 C 0.4354(5) -0.0544(3) 0.3092(2) 0.0434(13) Uani 1 1 d .
C31 C 0.3785(6) -0.1180(3) 0.2947(3) 0.075(2) Uani 1 1 d .
H31 H 0.2962 -0.1246 0.2882 0.090 Uiso 1 1 calc R
C32 C 0.4406(7) -0.1755(4) 0.2889(4) 0.099(3) Uani 1 1 d .
H32 H 0.3989 -0.2197 0.2776 0.118 Uiso 1 1 calc R
C33 C 0.5557(6) -0.1670(4) 0.2993(3) 0.0626(18) Uani 1 1 d .
C34 C 0.6200(6) -0.0990(4) 0.3152(3) 0.0742(19) Uani 1 1 d .
H34 H 0.7023 -0.0921 0.3214 0.089 Uiso 1 1 calc R
C35 C 0.5567(5) -0.0460(3) 0.3207(3) 0.0620(16) Uani 1 1 d .
H35 H 0.5974 -0.0012 0.3329 0.074 Uiso 1 1 calc R
C36 C 0.6768(6) -0.2206(3) 0.3771(2) 0.0561(16) Uani 1 1 d .
C37 C 0.6067(6) -0.2573(4) 0.3964(3) 0.0732(19) Uani 1 1 d .
H37 H 0.5446 -0.2927 0.3668 0.088 Uiso 1 1 calc R
C38 C 0.6278(5) -0.2419(3) 0.4583(3) 0.0655(17) Uani 1 1 d .
H38 H 0.5794 -0.2665 0.4708 0.079 Uiso 1 1 calc R
C39 C 0.7212(5) -0.1898(3) 0.5031(2) 0.0469(14) Uani 1 1 d .
C40 C 0.7937(5) -0.1543(3) 0.4827(2) 0.0526(14) Uani 1 1 d .
H40 H 0.8572 -0.1195 0.5117 0.063 Uiso 1 1 calc R
C41 C 0.7708(6) -0.1710(3) 0.4203(3) 0.0651(17) Uani 1 1 d .
H41 H 0.8203 -0.1481 0.4068 0.078 Uiso 1 1 calc R
C42 C 0.7404(6) -0.1665(4) 0.5729(3) 0.0571(16) Uani 1 1 d .
C43 C 0.1614(4) 0.1515(3) 0.2437(2) 0.0382(12) Uani 1 1 d .
C44 C 0.1836(4) 0.1883(3) 0.2047(2) 0.0379(12) Uani 1 1 d .
C45 C 0.0927(5) 0.2217(3) 0.1844(2) 0.0551(15) Uani 1 1 d .
H45 H 0.0207 0.2207 0.1949 0.066 Uiso 1 1 calc R
C46 C 0.1107(5) 0.2553(3) 0.1495(3) 0.0567(15) Uani 1 1 d .
H46 H 0.0520 0.2787 0.1369 0.068 Uiso 1 1 calc R
C47 C 0.2169(5) 0.2548(3) 0.1324(2) 0.0467(13) Uani 1 1 d .
C48 C 0.3035(5) 0.2213(3) 0.1521(2) 0.0469(13) Uani 1 1 d .
H48 H 0.3754 0.2216 0.1414 0.056 Uiso 1 1 calc R
C49 C 0.2857(4) 0.1874(3) 0.1874(2) 0.0418(12) Uani 1 1 d .
H49 H 0.3444 0.1637 0.1995 0.050 Uiso 1 1 calc R
C50 C 0.1843(5) 0.2174(3) 0.0056(2) 0.0511(14) Uani 1 1 d .
C51 C 0.0709(5) 0.2065(3) -0.0315(3) 0.0522(14) Uani 1 1 d .
H51 H 0.0208 0.2401 -0.0191 0.063 Uiso 1 1 calc R
C52 C 0.0313(5) 0.1453(3) -0.0877(3) 0.0532(14) Uani 1 1 d .
H52 H -0.0449 0.1383 -0.1136 0.064 Uiso 1 1 calc R
C53 C 0.1050(5) 0.0944(3) -0.1053(2) 0.0494(14) Uani 1 1 d .
C54 C 0.2199(5) 0.1066(3) -0.0680(2) 0.0578(16) Uani 1 1 d .
H54 H 0.2701 0.0732 -0.0808 0.069 Uiso 1 1 calc R
C55 C 0.2605(5) 0.1660(3) -0.0137(3) 0.0642(17) Uani 1 1 d .
H55 H 0.3379 0.1733 0.0112 0.077 Uiso 1 1 calc R
C56 C 0.0614(5) 0.0256(3) -0.1662(2) 0.0559(15) Uani 1 1 d .
C57 C 0.9175(8) 0.2895(4) 0.3475(4) 0.103(3) Uiso 1 1 d D
C58 C 0.8332(8) 0.3353(6) 0.3267(4) 0.165(5) Uani 1 1 d D
C59 C 1.0285(9) 0.4137(5) 0.4292(4) 0.130(3) Uani 1 1 d D
C60 C 1.0938(9) 0.2941(5) 0.4034(4) 0.130(3) Uani 1 1 d D
C61 C -0.0666(7) 0.0546(5) 0.3456(4) 0.130(5) Uani 1 1 d D
C62 C -0.0055(9) -0.0119(6) 0.3284(4) 0.200(8) Uani 1 1 d D
C63 C -0.1019(8) 0.0165(5) 0.4292(4) 0.125(2) Uani 1 1 d D
C64 C -0.1897(8) 0.1096(4) 0.4025(4) 0.125(2) Uani 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mn Mn 0.3368 0.7283 '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'
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'
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'
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
O1 Mn1 O2 87.4(2) . 2_656
O1 Mn1 O4 92.91(16) . 2_666
O2 Mn1 O4 90.95(16) 2_656 2_666
O1 Mn1 O3 91.05(16) . .
O2 Mn1 O3 93.15(16) 2_656 .
O4 Mn1 O3 174.42(13) 2_666 .
O1 Mn1 O6 91.88(16) . .
O2 Mn1 O6 178.08(16) 2_656 .
O4 Mn1 O6 87.30(14) 2_666 .
O3 Mn1 O6 88.66(13) . .
O1 Mn1 O5 177.80(15) . .
O2 Mn1 O5 91.90(17) 2_656 .
O4 Mn1 O5 89.19(13) 2_666 .
O3 Mn1 O5 86.90(13) . .
O6 Mn1 O5 88.85(12) . .
O7 Mn2 O8 93.35(17) . 2_666
O7 Mn2 O9 164.92(18) . 2_655
O8 Mn2 O9 90.22(16) 2_666 2_655
O7 Mn2 O6 99.87(16) . .
O8 Mn2 O6 92.59(14) 2_666 .
O9 Mn2 O6 94.59(15) 2_655 .
O7 Mn2 O10 77.46(15) . .
O8 Mn2 O10 143.32(16) 2_666 .
O9 Mn2 O10 90.98(15) 2_655 .
O6 Mn2 O10 123.82(14) . .
O7 Mn2 O11 101.06(16) . .
O8 Mn2 O11 145.37(14) 2_666 .
O9 Mn2 O11 83.95(15) 2_655 .
O6 Mn2 O11 54.16(11) . .
O10 Mn2 O11 71.08(14) . .
O12 Mn3 O13 93.62(17) 2_656 .
O12 Mn3 O14 165.03(18) 2_656 2
O13 Mn3 O14 89.38(16) . 2
O12 Mn3 O5 100.24(16) 2_656 .
O13 Mn3 O5 92.85(14) . .
O14 Mn3 O5 94.25(15) 2 .
O12 Mn3 O15 77.13(15) 2_656 .
O13 Mn3 O15 142.81(16) . .
O14 Mn3 O15 91.66(14) 2 .
O5 Mn3 O15 124.10(14) . .
O12 Mn3 O16 101.07(16) 2_656 .
O13 Mn3 O16 145.42(14) . .
O14 Mn3 O16 84.39(15) 2 .
O5 Mn3 O16 53.97(11) . .
O15 Mn3 O16 71.52(14) . .
O18 Mn4 O17 93.84(17) 2_655 2_655
O18 Mn4 O10 178.74(17) 2_655 .
O17 Mn4 O10 86.74(19) 2_655 .
O18 Mn4 O15 86.83(18) 2_655 1_655
O17 Mn4 O15 178.88(17) 2_655 1_655
O10 Mn4 O15 92.61(19) . 1_655
O18 Mn4 O11 97.53(15) 2_655 .
O17 Mn4 O11 90.90(15) 2_655 .
O10 Mn4 O11 83.58(15) . .
O15 Mn4 O11 88.12(16) 1_655 .
O18 Mn4 O16 90.54(15) 2_655 1_655
O17 Mn4 O16 97.03(15) 2_655 1_655
O10 Mn4 O16 88.28(16) . 1_655
O15 Mn4 O16 83.85(15) 1_655 1_655
O11 Mn4 O16 168.29(14) . 1_655
O20 S1 O19 120.8(4) . .
O20 S1 C5 108.2(4) . .
O19 S1 C5 106.5(3) . .
O20 S1 C8 108.0(4) . .
O19 S1 C8 108.8(4) . .
C5 S1 C8 103.1(3) . .
O21 S2 O22 120.0(3) . .
O21 S2 C19 108.2(3) . .
O22 S2 C19 108.8(3) . .
O21 S2 C22 107.8(3) . .
O22 S2 C22 108.4(2) . .
C19 S2 C22 102.3(2) . .
O24 S3 O23 119.4(4) . .
O24 S3 C33 108.8(4) . .
O23 S3 C33 109.2(4) . .
O24 S3 C36 108.8(4) . .
O23 S3 C36 107.0(3) . .
C33 S3 C36 102.2(3) . .
O25 S4 O26 120.2(3) . .
O25 S4 C47 109.0(2) . .
O26 S4 C47 107.7(3) . .
O25 S4 C50 108.0(3) . .
O26 S4 C50 108.2(3) . .
C47 S4 C50 102.4(2) . .
C57 N1 C59 142.2(10) . .
C57 N1 C60 98.8(8) . .
C59 N1 C60 114.9(8) . .
C61 N2 C63 143.3(10) . .
C61 N2 C64 102.0(8) . .
C63 N2 C64 112.1(7) . .
C1 O1 Mn1 132.7(4) . .
C42 O2 Mn1 132.4(4) . 2_656
C29 O3 Mn1 143.7(3) . .
C14 O4 Mn1 144.2(4) . 2_666
C43 O5 Mn1 131.3(3) . .
C43 O5 Mn3 97.1(3) . .
Mn1 O5 Mn3 107.80(12) . .
C15 O6 Mn1 133.1(3) . .
C15 O6 Mn2 96.2(3) . .
Mn1 O6 Mn2 107.74(13) . .
C1 O7 Mn2 134.3(4) . .
C14 O8 Mn2 130.3(4) . 2_666
C28 O9 Mn2 131.8(3) . 2_655
C57 O10 Mn4 158.7(6) . .
C57 O10 Mn2 99.4(5) . .
Mn4 O10 Mn2 97.62(16) . .
C15 O11 Mn4 161.6(3) . .
C15 O11 Mn2 88.4(3) . .
Mn4 O11 Mn2 97.11(14) . .
C42 O12 Mn3 134.1(4) . 2_656
C29 O13 Mn3 128.9(4) . .
C56 O14 Mn3 130.5(4) . 2
C61 O15 Mn4 159.5(5) . 1_455
C61 O15 Mn3 96.5(5) . .
Mn4 O15 Mn3 97.17(16) 1_455 .
C43 O16 Mn4 162.4(3) . 1_455
C43 O16 Mn3 88.7(3) . .
Mn4 O16 Mn3 96.85(14) 1_455 .
C28 O17 Mn4 136.2(4) . 2_655
C56 O18 Mn4 136.9(4) . 2_655
O7 C1 O1 125.9(6) . .
O7 C1 C2 118.4(6) . .
O1 C1 C2 115.7(6) . .
C7 C2 C3 118.8(5) . .
C7 C2 C1 121.5(6) . .
C3 C2 C1 119.6(5) . .
C4 C3 C2 119.5(5) . .
C5 C4 C3 121.8(6) . .
C4 C5 C6 118.7(6) . .
C4 C5 S1 120.6(5) . .
C6 C5 S1 120.5(5) . .
C7 C6 C5 120.3(6) . .
C2 C7 C6 120.8(6) . .
C13 C8 C9 120.2(6) . .
C13 C8 S1 122.8(6) . .
C9 C8 S1 116.9(5) . .
C10 C9 C8 117.2(6) . .
C9 C10 C11 122.7(6) . .
C12 C11 C10 118.5(5) . .
C12 C11 C14 120.9(5) . .
C10 C11 C14 120.5(5) . .
C11 C12 C13 121.4(7) . .
C8 C13 C12 119.8(7) . .
O4 C14 O8 125.0(5) . .
O4 C14 C11 118.1(5) . .
O8 C14 C11 116.8(5) . .
O11 C15 O6 119.5(4) . .
O11 C15 C16 121.7(4) . .
O6 C15 C16 118.8(4) . .
C17 C16 C21 119.7(5) . .
C17 C16 C15 120.7(4) . .
C21 C16 C15 119.4(4) . .
C16 C17 C18 120.3(5) . .
C19 C18 C17 120.2(5) . .
C18 C19 C20 119.5(5) . .
C18 C19 S2 120.3(4) . .
C20 C19 S2 120.1(4) . .
C21 C20 C19 119.8(5) . .
C20 C21 C16 120.5(5) . .
C27 C22 C23 120.6(5) . .
C27 C22 S2 122.1(4) . .
C23 C22 S2 117.1(4) . .
C24 C23 C22 118.2(5) . .
C23 C24 C25 122.2(5) . .
C26 C25 C24 118.5(5) . .
C26 C25 C28 120.9(5) . .
C24 C25 C28 120.6(5) . .
C27 C26 C25 119.9(5) . .
C22 C27 C26 120.6(5) . .
O9 C28 O17 125.7(5) . .
O9 C28 C25 118.5(5) . .
O17 C28 C25 115.8(5) . .
O3 C29 O13 126.6(5) . .
O3 C29 C30 117.4(5) . .
O13 C29 C30 115.9(5) . .
C31 C30 C35 117.8(5) . .
C31 C30 C29 120.8(5) . .
C35 C30 C29 121.4(5) . .
C30 C31 C32 121.4(6) . .
C33 C32 C31 120.2(7) . .
C32 C33 C34 119.9(6) . .
C32 C33 S3 122.9(6) . .
C34 C33 S3 117.1(5) . .
C35 C34 C33 117.3(6) . .
C34 C35 C30 123.4(6) . .
C41 C36 C37 119.5(5) . .
C41 C36 S3 120.2(5) . .
C37 C36 S3 120.3(5) . .
C38 C37 C36 120.4(6) . .
C37 C38 C39 120.6(6) . .
C38 C39 C40 118.4(5) . .
C38 C39 C42 122.1(6) . .
C40 C39 C42 119.4(5) . .
C41 C40 C39 119.7(5) . .
C40 C41 C36 121.3(6) . .
O12 C42 O2 126.7(5) . .
O12 C42 C39 118.5(6) . .
O2 C42 C39 114.8(6) . .
O16 C43 O5 118.9(4) . .
O16 C43 C44 122.1(4) . .
O5 C43 C44 118.9(4) . .
C49 C44 C45 120.1(5) . .
C49 C44 C43 121.5(4) . .
C45 C44 C43 118.4(4) . .
C46 C45 C44 119.5(5) . .
C45 C46 C47 120.0(5) . .
C48 C47 C46 119.6(5) . .
C48 C47 S4 120.1(4) . .
C46 C47 S4 120.2(4) . .
C49 C48 C47 120.6(5) . .
C44 C49 C48 120.2(5) . .
C51 C50 C55 119.9(5) . .
C51 C50 S4 121.5(5) . .
C55 C50 S4 118.4(4) . .
C50 C51 C52 119.6(5) . .
C51 C52 C53 120.1(5) . .
C54 C53 C52 119.6(5) . .
C54 C53 C56 119.6(5) . .
C52 C53 C56 120.8(5) . .
C55 C54 C53 121.2(5) . .
C54 C55 C50 119.5(5) . .
O14 C56 O18 126.0(5) . .
O14 C56 C53 117.2(5) . .
O18 C56 C53 116.8(5) . .
O10 C57 N1 150.4(9) . .
O10 C57 C58 110.0(8) . .
N1 C57 C58 97.9(8) . .
O15 C61 N2 144.3(10) . .
O15 C61 C62 117.5(9) . .
N2 C61 C62 97.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.112(4) .
Mn1 O2 2.119(4) 2_656
Mn1 O4 2.148(4) 2_666
Mn1 O3 2.150(4) .
Mn1 O6 2.285(3) .
Mn1 O5 2.291(3) .
Mn2 O7 2.074(4) .
Mn2 O8 2.084(4) 2_666
Mn2 O9 2.123(4) 2_655
Mn2 O6 2.314(3) .
Mn2 O10 2.483(5) .
Mn2 O11 2.493(4) .
Mn3 O12 2.070(4) 2_656
Mn3 O13 2.092(4) .
Mn3 O14 2.126(4) 2
Mn3 O5 2.304(3) .
Mn3 O15 2.484(5) .
Mn3 O16 2.492(4) .
Mn4 O18 2.102(4) 2_655
Mn4 O17 2.107(4) 2_655
Mn4 O10 2.166(5) .
Mn4 O15 2.174(4) 1_655
Mn4 O11 2.174(4) .
Mn4 O16 2.178(4) 1_655
S1 O20 1.422(6) .
S1 O19 1.473(7) .
S1 C5 1.749(6) .
S1 C8 1.758(6) .
S2 O21 1.444(4) .
S2 O22 1.444(4) .
S2 C19 1.761(6) .
S2 C22 1.776(5) .
S3 O24 1.427(6) .
S3 O23 1.459(7) .
S3 C33 1.763(6) .
S3 C36 1.768(6) .
S4 O25 1.436(4) .
S4 O26 1.444(4) .
S4 C47 1.767(6) .
S4 C50 1.777(5) .
N1 C57 1.284(8) .
N1 C59 1.436(8) .
N1 C60 1.554(8) .
N2 C61 1.282(8) .
N2 C63 1.433(8) .
N2 C64 1.578(8) .
O1 C1 1.277(8) .
O2 C42 1.278(7) .
O2 Mn1 2.119(4) 2_656
O3 C29 1.250(6) .
O4 C14 1.250(6) .
O4 Mn1 2.148(4) 2_666
O5 C43 1.273(5) .
O6 C15 1.278(5) .
O7 C1 1.239(7) .
O8 C14 1.270(6) .
O8 Mn2 2.084(4) 2_666
O9 C28 1.228(6) .
O9 Mn2 2.123(4) 2_655
O10 C57 1.152(7) .
O11 C15 1.262(5) .
O12 C42 1.234(7) .
O12 Mn3 2.070(4) 2_656
O13 C29 1.262(6) .
O14 C56 1.240(6) .
O14 Mn3 2.126(4) 2
O15 C61 1.146(6) .
O15 Mn4 2.174(4) 1_455
O16 C43 1.261(6) .
O16 Mn4 2.178(4) 1_455
O17 C28 1.256(6) .
O17 Mn4 2.107(4) 2_655
O18 C56 1.251(6) .
O18 Mn4 2.102(4) 2_655
C1 C2 1.498(7) .
C2 C7 1.374(7) .
C2 C3 1.393(7) .
C3 C4 1.385(8) .
C4 C5 1.356(8) .
C5 C6 1.386(9) .
C6 C7 1.383(8) .
C8 C13 1.294(10) .
C8 C9 1.457(9) .
C9 C10 1.346(8) .
C10 C11 1.362(8) .
C11 C12 1.340(8) .
C11 C14 1.491(7) .
C12 C13 1.410(9) .
C15 C16 1.501(7) .
C16 C17 1.356(6) .
C16 C21 1.408(7) .
C17 C18 1.386(7) .
C18 C19 1.376(7) .
C19 C20 1.408(7) .
C20 C21 1.350(8) .
C22 C27 1.357(7) .
C22 C23 1.412(8) .
C23 C24 1.350(7) .
C24 C25 1.395(7) .
C25 C26 1.387(7) .
C25 C28 1.510(7) .
C26 C27 1.380(7) .
C29 C30 1.498(7) .
C30 C31 1.334(8) .
C30 C35 1.365(7) .
C31 C32 1.408(9) .
C32 C33 1.296(9) .
C33 C34 1.441(9) .
C34 C35 1.339(8) .
C36 C41 1.360(8) .
C36 C37 1.381(9) .
C37 C38 1.353(8) .
C38 C39 1.391(7) .
C39 C40 1.400(7) .
C39 C42 1.508(7) .
C40 C41 1.359(7) .
C43 C44 1.507(7) .
C44 C49 1.344(7) .
C44 C45 1.406(7) .
C45 C46 1.355(7) .
C46 C47 1.387(7) .
C47 C48 1.367(7) .
C48 C49 1.367(7) .
C50 C51 1.368(7) .
C50 C55 1.420(8) .
C51 C52 1.383(7) .
C52 C53 1.387(7) .
C53 C54 1.380(7) .
C53 C56 1.528(7) .
C54 C55 1.343(7) .
C57 C58 1.554(8) .
C61 C62 1.537(8) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.000 0.000 313 56 ' '
2 -0.063 0.289 0.720 2188 908 ' '
