#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:10:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179526 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/23/4342349.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_4342349
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            'C54 H44 Mn3 N3 O23 S3'
_chemical_formula_weight         1363.92
_chemical_name_common            'Manganese sulfonyldibenzoates'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.178(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7094(3)
_cell_length_b                   20.2857(4)
_cell_length_c                   17.1936(3)
_cell_measurement_temperature    120(2)
_cell_volume                     5753.36(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25583
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            Pale_Blue
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.394
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0725
_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)+(0.1267P)²+4.1766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2256
_reflns_number_gt                8185
_reflns_number_total             11290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018517_si_002.cif
_cod_data_source_block           Compound_IId
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5753.36(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4342349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Mn1 Mn 0.03479(4) 0.16486(3) 0.24894(4) 0.0269(2) Uani 1 1 d .
Mn2 Mn 0.14082(5) 0.12122(4) 0.44521(4) 0.0365(2) Uani 1 1 d .
Mn3 Mn -0.08633(4) 0.14359(4) 0.05064(4) 0.0303(2) Uani 1 1 d .
S1 S -0.10429(7) 0.48405(6) 0.54291(7) 0.0322(3) Uani 1 1 d .
S2 S 0.55085(7) 0.27200(6) 0.27372(7) 0.0306(3) Uani 1 1 d .
S3 S -0.05194(9) 0.56815(6) 0.15331(10) 0.0461(4) Uani 1 1 d .
N1 N 0.2439(4) 0.1506(3) 0.6910(3) 0.0622(15) Uiso 1 1 d D
N2 N -0.2514(4) 0.1206(3) -0.1638(4) 0.072(2) Uani 1 1 d .
N3 N 0.2375(9) -0.1913(8) 0.4663(6) 0.177(7) Uani 1 1 d .
O1 O -0.0049(3) 0.24263(18) 0.1686(2) 0.0549(11) Uani 1 1 d .
O2 O 0.4302(2) 0.58019(16) 0.1790(2) 0.0390(8) Uani 1 1 d .
O3 O -0.4116(2) 0.6326(2) 0.2529(2) 0.0479(10) Uani 1 1 d .
O4 O 0.0177(2) 0.23113(19) 0.3431(2) 0.0441(9) Uani 1 1 d .
O5 O 0.1614(2) 0.19097(16) 0.2544(2) 0.0337(8) Uani 1 1 d .
O6 O -0.4612(2) 0.39384(19) 0.6376(2) 0.0435(9) Uani 1 1 d .
O7 O 0.2049(3) 0.1842(2) 0.3847(2) 0.0591(12) Uani 1 1 d .
O8 O 0.0570(2) 0.19399(18) 0.4668(2) 0.0418(9) Uani 1 1 d .
O9 O 0.1978(3) 0.1246(3) 0.5642(3) 0.0719(14) Uani 1 1 d D
O10 O 0.4442(3) 0.54093(19) 0.0625(2) 0.0509(10) Uani 1 1 d .
O11 O 0.2306(3) 0.0398(3) 0.4280(3) 0.0964(19) Uani 1 1 d D
O12 O -0.3432(2) 0.61031(18) 0.3719(2) 0.0400(8) Uani 1 1 d .
O13 O -0.1613(3) 0.12553(19) -0.0544(3) 0.0518(10) Uani 1 1 d .
O14 O -0.0833(2) 0.24588(17) 0.0531(2) 0.0422(9) Uani 1 1 d .
O15 O -0.4888(2) 0.3999(2) 0.5078(2) 0.0488(10) Uani 1 1 d .
O16 O -0.1071(2) 0.53225(16) 0.4808(2) 0.0405(8) Uani 1 1 d .
O17 O -0.0599(2) 0.49776(17) 0.6199(2) 0.0398(8) Uani 1 1 d .
O18 O 0.5990(2) 0.27421(18) 0.3507(2) 0.0414(9) Uani 1 1 d .
O19 O 0.5761(2) 0.23217(16) 0.2129(2) 0.0370(8) Uani 1 1 d .
O20 O -0.0625(3) 0.5985(2) 0.0770(3) 0.0644(13) Uani 1 1 d .
O21 O 0.0170(2) 0.58450(19) 0.2122(3) 0.0597(13) Uani 1 1 d .
O22 O 0.2644(9) -0.1004(5) 0.4213(6) 0.213(7) Uani 1 1 d D
O23 O 0.3388(6) 0.0252(6) 0.3441(8) 0.207(5) Uani 1 1 d .
C1 C 0.0239(3) 0.2346(3) 0.4163(3) 0.0369(12) Uani 1 1 d .
C2 C -0.0098(3) 0.2959(2) 0.4491(3) 0.0323(11) Uani 1 1 d .
C3 C -0.0507(3) 0.3417(3) 0.3983(3) 0.0380(12) Uani 1 1 d .
H3 H -0.0587 0.3340 0.3443 0.046 Uiso 1 1 calc R
C4 C -0.0797(3) 0.3987(3) 0.4270(3) 0.0369(11) Uani 1 1 d .
H4 H -0.1065 0.4298 0.3924 0.044 Uiso 1 1 calc R
C5 C -0.0690(3) 0.4098(2) 0.5075(3) 0.0312(10) Uani 1 1 d .
C6 C -0.0294(3) 0.3650(2) 0.5599(3) 0.0320(10) Uani 1 1 d .
H6 H -0.0231 0.3726 0.6139 0.038 Uiso 1 1 calc R
C7 C 0.0009(3) 0.3077(2) 0.5305(3) 0.0330(11) Uani 1 1 d .
H7 H 0.0285 0.2771 0.5651 0.040 Uiso 1 1 calc R
C8 C -0.2041(3) 0.4657(2) 0.5542(3) 0.0299(10) Uani 1 1 d .
C9 C -0.2641(3) 0.4734(3) 0.4890(3) 0.0406(12) Uani 1 1 d .
H9 H -0.2522 0.4906 0.4420 0.049 Uiso 1 1 calc R
C10 C -0.3412(3) 0.4547(3) 0.4963(3) 0.0409(12) Uani 1 1 d .
H10 H -0.3827 0.4588 0.4536 0.049 Uiso 1 1 calc R
C11 C -0.3580(3) 0.4296(2) 0.5679(3) 0.0319(10) Uani 1 1 d .
C12 C -0.2983(3) 0.4252(2) 0.6324(3) 0.0356(11) Uani 1 1 d .
H12 H -0.3104 0.4106 0.6805 0.043 Uiso 1 1 calc R
C13 C -0.2200(3) 0.4428(2) 0.6252(3) 0.0355(11) Uani 1 1 d .
H13 H -0.1785 0.4391 0.6679 0.043 Uiso 1 1 calc R
C14 C -0.4405(3) 0.4066(2) 0.5718(3) 0.0329(11) Uani 1 1 d .
C15 C 0.2145(3) 0.1948(2) 0.3135(3) 0.0333(11) Uani 1 1 d .
C16 C 0.2976(3) 0.2143(2) 0.3022(3) 0.0273(10) Uani 1 1 d .
C17 C 0.3558(3) 0.2254(2) 0.3688(3) 0.0290(10) Uani 1 1 d .
H17 H 0.3420 0.2209 0.4188 0.035 Uiso 1 1 calc R
C18 C 0.4322(3) 0.2427(2) 0.3603(3) 0.0298(10) Uani 1 1 d .
H18 H 0.4708 0.2508 0.4045 0.036 Uiso 1 1 calc R
C19 C 0.4529(3) 0.2482(2) 0.2851(3) 0.0262(9) Uani 1 1 d .
C20 C 0.3957(3) 0.2371(2) 0.2181(3) 0.0303(10) Uani 1 1 d .
H20 H 0.4097 0.2412 0.1681 0.036 Uiso 1 1 calc R
C21 C 0.3184(3) 0.2201(2) 0.2273(3) 0.0309(10) Uani 1 1 d .
H21 H 0.2795 0.2124 0.1832 0.037 Uiso 1 1 calc R
C22 C 0.5371(3) 0.3530(2) 0.2355(3) 0.0309(10) Uani 1 1 d .
C23 C 0.5220(3) 0.4036(2) 0.2876(3) 0.0359(11) Uani 1 1 d .
H23 H 0.5264 0.3962 0.3415 0.043 Uiso 1 1 calc R
C24 C 0.5003(3) 0.4649(2) 0.2552(3) 0.0373(12) Uani 1 1 d .
H24 H 0.4899 0.4994 0.2876 0.045 Uiso 1 1 calc R
C25 C 0.4941(3) 0.4750(2) 0.1739(3) 0.0338(11) Uani 1 1 d .
C26 C 0.5135(3) 0.4259(2) 0.1254(3) 0.0388(12) Uani 1 1 d .
H26 H 0.5120 0.4340 0.0719 0.047 Uiso 1 1 calc R
C27 C 0.5355(3) 0.3639(2) 0.1563(3) 0.0356(11) Uani 1 1 d .
H27 H 0.5489 0.3304 0.1239 0.043 Uiso 1 1 calc R
C28 C 0.4561(3) 0.5368(2) 0.1369(3) 0.0391(12) Uani 1 1 d .
C29 C -0.0458(3) 0.2728(2) 0.1142(3) 0.0315(10) Uani 1 1 d .
C30 C -0.0498(3) 0.3461(2) 0.1224(3) 0.0288(10) Uani 1 1 d .
C31 C -0.0834(4) 0.3864(3) 0.0596(3) 0.0519(16) Uani 1 1 d .
H31 H -0.1058 0.3676 0.0117 0.062 Uiso 1 1 calc R
C32 C -0.0834(4) 0.4543(3) 0.0685(4) 0.0528(16) Uani 1 1 d .
H32 H -0.1046 0.4813 0.0265 0.063 Uiso 1 1 calc R
C33 C -0.0518(3) 0.4814(2) 0.1402(3) 0.0367(11) Uani 1 1 d .
C34 C -0.0184(3) 0.4421(2) 0.2039(3) 0.0364(11) Uani 1 1 d .
H34 H 0.0027 0.4610 0.2521 0.044 Uiso 1 1 calc R
C35 C -0.0174(3) 0.3747(2) 0.1937(3) 0.0332(11) Uani 1 1 d .
H35 H 0.0053 0.3480 0.2354 0.040 Uiso 1 1 calc R
C36 C -0.1384(3) 0.5828(2) 0.1954(3) 0.0403(12) Uani 1 1 d .
C37 C -0.2079(4) 0.6026(4) 0.1493(4) 0.063(2) Uani 1 1 d .
H37 H -0.2089 0.6091 0.0956 0.075 Uiso 1 1 calc R
C38 C -0.2757(4) 0.6129(4) 0.1817(4) 0.064(2) Uani 1 1 d .
H38 H -0.3233 0.6258 0.1497 0.077 Uiso 1 1 calc R
C39 C -0.2751(3) 0.6043(2) 0.2624(3) 0.0329(11) Uani 1 1 d .
C40 C -0.2046(3) 0.5854(2) 0.3093(3) 0.0331(11) Uani 1 1 d .
H40 H -0.2031 0.5802 0.3632 0.040 Uiso 1 1 calc R
C41 C -0.1365(3) 0.5742(2) 0.2764(3) 0.0342(11) Uani 1 1 d .
H41 H -0.0889 0.5608 0.3079 0.041 Uiso 1 1 calc R
C42 C -0.3500(3) 0.6167(2) 0.2977(3) 0.0347(11) Uani 1 1 d .
C43 C 0.2239(6) 0.2348(4) 0.5963(6) 0.104(3) Uiso 1 1 d D
C44 C 0.2209(7) 0.1617(4) 0.6187(5) 0.116(4) Uiso 1 1 d D
C45 C 0.2728(7) 0.2003(6) 0.7478(7) 0.118(4) Uiso 1 1 d .
C46 C 0.2406(8) 0.0759(6) 0.7127(8) 0.125(4) Uiso 1 1 d .
C47 C -0.2938(5) 0.1567(4) -0.0463(7) 0.100(3) Uani 1 1 d .
H47A H -0.3449 0.1591 -0.0809 0.150 Uiso 1 1 calc R
H47B H -0.2789 0.1997 -0.0258 0.150 Uiso 1 1 calc R
H47C H -0.2986 0.1273 -0.0035 0.150 Uiso 1 1 calc R
C48 C -0.2294(4) 0.1312(3) -0.0915(5) 0.062(2) Uani 1 1 d .
C49 C -0.3296(5) 0.1301(5) -0.2085(6) 0.106(4) Uani 1 1 d .
H49A H -0.3288 0.1180 -0.2624 0.159 Uiso 1 1 calc R
H49B H -0.3449 0.1755 -0.2061 0.159 Uiso 1 1 calc R
H49C H -0.3682 0.1030 -0.1874 0.159 Uiso 1 1 calc R
C50 C -0.1872(5) 0.0974(4) -0.2081(5) 0.076(2) Uani 1 1 d .
H50A H -0.2101 0.0910 -0.2624 0.115 Uiso 1 1 calc R
H50B H -0.1653 0.0565 -0.1861 0.115 Uiso 1 1 calc R
H50C H -0.1449 0.1297 -0.2043 0.115 Uiso 1 1 calc R
C51 C 0.3570(6) -0.2102(8) 0.4426(7) 0.197(9) Uani 1 1 d D
H51A H 0.3360 -0.2540 0.4457 0.295 Uiso 1 1 calc R
H51B H 0.3919 -0.1997 0.4909 0.295 Uiso 1 1 calc R
H51C H 0.3872 -0.2077 0.3996 0.295 Uiso 1 1 calc R
C52 C 0.2852(6) -0.1601(6) 0.4287(11) 0.202(10) Uani 1 1 d D
C53 C 0.2345(6) -0.2560(8) 0.5032(7) 0.146(6) Uani 1 1 d .
H53A H 0.1852 -0.2599 0.5248 0.219 Uiso 1 1 calc R
H53B H 0.2800 -0.2607 0.5445 0.219 Uiso 1 1 calc R
H53C H 0.2363 -0.2898 0.4644 0.219 Uiso 1 1 calc R
C54 C 0.1483(6) -0.1571(5) 0.4715(6) 0.143(5) Uani 1 1 d .
H54A H 0.1178 -0.1856 0.5005 0.214 Uiso 1 1 calc R
H54B H 0.1191 -0.1507 0.4193 0.214 Uiso 1 1 calc R
H54C H 0.1564 -0.1154 0.4978 0.214 Uiso 1 1 calc R
H11A H 0.2167 0.0043 0.4550 0.214 Uiso 1 1 d RD
H11B H 0.2683 0.0287 0.3978 0.214 Uiso 1 1 d RD
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 174.48(15) . 2_545
O1 Mn1 O3 90.99(17) . 2_445
O2 Mn1 O3 86.41(15) 2_545 2_445
O1 Mn1 O4 87.73(16) . .
O2 Mn1 O4 97.02(15) 2_545 .
O3 Mn1 O4 87.73(15) 2_445 .
O1 Mn1 O5 92.76(16) . .
O2 Mn1 O5 89.78(13) 2_545 .
O3 Mn1 O5 176.12(15) 2_445 .
O4 Mn1 O5 93.43(14) . .
O1 Mn1 O6 83.68(16) . 4_665
O2 Mn1 O6 91.41(15) 2_545 4_665
O3 Mn1 O6 89.13(14) 2_445 4_665
O4 Mn1 O6 170.80(15) . 4_665
O5 Mn1 O6 90.28(13) . 4_665
O7 Mn2 O8 93.93(18) . .
O7 Mn2 O9 106.23(19) . .
O8 Mn2 O9 90.95(18) . .
O7 Mn2 O10 146.34(16) . 2_545
O8 Mn2 O10 95.17(16) . 2_545
O9 Mn2 O10 105.95(19) . 2_545
O7 Mn2 O11 88.7(2) . .
O8 Mn2 O11 176.95(19) . .
O9 Mn2 O11 86.8(2) . .
O10 Mn2 O11 83.4(2) 2_545 .
O7 Mn2 O2 89.33(14) . 2_545
O8 Mn2 O2 98.63(14) . 2_545
O9 Mn2 O2 161.17(18) . 2_545
O10 Mn2 O2 57.27(13) 2_545 2_545
O11 Mn2 O2 82.91(16) . 2_545
O7 Mn2 C28 117.55(16) . 2_545
O8 Mn2 C28 100.48(16) . 2_545
O9 Mn2 C28 133.52(19) . 2_545
O10 Mn2 C28 28.81(15) 2_545 2_545
O11 Mn2 C28 79.59(19) . 2_545
O2 Mn2 C28 28.69(14) 2_545 2_545
O12 Mn3 O13 100.41(16) 2_445 .
O12 Mn3 O14 109.53(15) 2_445 .
O13 Mn3 O14 101.82(15) . .
O12 Mn3 O15 131.16(16) 2_445 4_665
O13 Mn3 O15 90.89(17) . 4_665
O14 Mn3 O15 114.32(16) . 4_665
O12 Mn3 O6 91.38(14) 2_445 4_665
O13 Mn3 O6 143.91(15) . 4_665
O14 Mn3 O6 106.12(14) . 4_665
O15 Mn3 O6 56.93(13) 4_665 4_665
O12 Mn3 C14 113.89(16) 2_445 4_665
O13 Mn3 C14 118.43(17) . 4_665
O14 Mn3 C14 111.59(15) . 4_665
O15 Mn3 C14 28.49(15) 4_665 4_665
O6 Mn3 C14 28.51(14) 4_665 4_665
O17 S1 O16 120.1(2) . .
O17 S1 C8 107.4(2) . .
O16 S1 C8 107.9(2) . .
O17 S1 C5 109.4(2) . .
O16 S1 C5 107.3(2) . .
C8 S1 C5 103.6(2) . .
O18 S2 O19 120.1(2) . .
O18 S2 C19 107.6(2) . .
O19 S2 C19 108.3(2) . .
O18 S2 C22 109.5(2) . .
O19 S2 C22 106.7(2) . .
C19 S2 C22 103.3(2) . .
O20 S3 O21 120.7(3) . .
O20 S3 C36 108.5(3) . .
O21 S3 C36 106.9(3) . .
O20 S3 C33 108.2(3) . .
O21 S3 C33 107.4(3) . .
C36 S3 C33 103.9(2) . .
C44 N1 C45 124.3(8) . .
C44 N1 C46 113.0(8) . .
C45 N1 C46 122.7(8) . .
C48 N2 C49 127.6(9) . .
C48 N2 C50 116.1(6) . .
C49 N2 C50 116.3(8) . .
C52 N3 C53 137.3(17) . .
C52 N3 C54 117.5(14) . .
C53 N3 C54 104.9(11) . .
C29 O1 Mn1 159.8(4) . .
C28 O2 Mn1 143.6(4) . 2
C28 O2 Mn2 84.1(3) . 2
Mn1 O2 Mn2 106.53(14) 2 2
C42 O3 Mn1 142.5(4) . 2_455
C1 O4 Mn1 142.3(4) . .
C15 O5 Mn1 128.1(3) . .
C14 O6 Mn1 156.3(3) . 4_566
C14 O6 Mn3 81.2(3) . 4_566
Mn1 O6 Mn3 102.24(14) 4_566 4_566
C15 O7 Mn2 138.2(4) . .
C1 O8 Mn2 124.6(3) . .
C44 O9 Mn2 143.5(6) . .
C28 O10 Mn2 96.2(3) . 2
C42 O12 Mn3 131.1(3) . 2_455
C48 O13 Mn3 146.0(5) . .
C29 O14 Mn3 117.2(3) . .
C14 O15 Mn3 99.5(3) . 4_566
O4 C1 O8 128.0(5) . .
O4 C1 C2 116.5(5) . .
O8 C1 C2 115.5(5) . .
C3 C2 C7 119.3(5) . .
C3 C2 C1 119.6(5) . .
C7 C2 C1 121.1(5) . .
C4 C3 C2 120.4(5) . .
C3 C4 C5 119.8(5) . .
C6 C5 C4 121.4(5) . .
C6 C5 S1 119.5(4) . .
C4 C5 S1 119.1(4) . .
C5 C6 C7 118.6(5) . .
C6 C7 C2 120.5(5) . .
C13 C8 C9 122.6(5) . .
C13 C8 S1 119.7(4) . .
C9 C8 S1 117.7(4) . .
C10 C9 C8 117.7(5) . .
C9 C10 C11 120.3(5) . .
C12 C11 C10 120.8(5) . .
C12 C11 C14 120.7(5) . .
C10 C11 C14 118.5(5) . .
C11 C12 C13 119.2(5) . .
C8 C13 C12 119.3(5) . .
O6 C14 O15 122.1(5) . .
O6 C14 C11 120.0(5) . .
O15 C14 C11 118.0(4) . .
O6 C14 Mn3 70.3(3) . 4_566
O15 C14 Mn3 52.0(2) . 4_566
C11 C14 Mn3 168.5(4) . 4_566
O5 C15 O7 126.2(5) . .
O5 C15 C16 118.2(4) . .
O7 C15 C16 115.6(4) . .
C21 C16 C17 120.1(4) . .
C21 C16 C15 121.3(4) . .
C17 C16 C15 118.6(4) . .
C18 C17 C16 119.9(4) . .
C17 C18 C19 119.9(4) . .
C20 C19 C18 121.0(4) . .
C20 C19 S2 118.9(4) . .
C18 C19 S2 120.1(4) . .
C21 C20 C19 118.7(4) . .
C20 C21 C16 120.4(4) . .
C27 C22 C23 122.3(4) . .
C27 C22 S2 119.9(4) . .
C23 C22 S2 117.7(4) . .
C24 C23 C22 117.2(5) . .
C23 C24 C25 120.4(5) . .
C26 C25 C24 120.9(5) . .
C26 C25 C28 118.3(5) . .
C24 C25 C28 120.4(4) . .
C25 C26 C27 119.8(5) . .
C22 C27 C26 119.1(5) . .
O2 C28 O10 121.5(5) . .
O2 C28 C25 120.0(5) . .
O10 C28 C25 118.2(4) . .
O2 C28 Mn2 67.2(3) . 2
O10 C28 Mn2 55.0(3) . 2
C25 C28 Mn2 164.0(4) . 2
O1 C29 O14 124.2(5) . .
O1 C29 C30 116.7(4) . .
O14 C29 C30 119.1(4) . .
C35 C30 C31 119.3(5) . .
C35 C30 C29 118.9(4) . .
C31 C30 C29 121.7(5) . .
C32 C31 C30 120.2(5) . .
C33 C32 C31 119.3(5) . .
C32 C33 C34 121.5(5) . .
C32 C33 S3 120.1(4) . .
C34 C33 S3 118.3(4) . .
C35 C34 C33 118.5(5) . .
C34 C35 C30 121.1(5) . .
C37 C36 C41 120.0(5) . .
C37 C36 S3 119.7(5) . .
C41 C36 S3 120.3(4) . .
C38 C37 C36 119.9(5) . .
C37 C38 C39 120.9(6) . .
C40 C39 C38 119.2(5) . .
C40 C39 C42 120.3(5) . .
C38 C39 C42 120.5(5) . .
C41 C40 C39 119.7(5) . .
C40 C41 C36 120.2(5) . .
O3 C42 O12 126.1(5) . .
O3 C42 C39 117.6(5) . .
O12 C42 C39 116.3(4) . .
O9 C44 N1 131.2(9) . .
O9 C44 C43 115.2(8) . .
N1 C44 C43 113.7(8) . .
O13 C48 N2 127.0(8) . .
O13 C48 C47 116.4(8) . .
N2 C48 C47 116.5(7) . .
O22 C52 N3 110.1(15) . .
O22 C52 C51 146.5(14) . .
N3 C52 C51 97.3(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.132(4) .
Mn1 O2 2.143(3) 2_545
Mn1 O3 2.155(4) 2_445
Mn1 O4 2.158(4) .
Mn1 O5 2.168(3) .
Mn1 O6 2.264(4) 4_665
Mn2 O7 2.054(4) .
Mn2 O8 2.108(4) .
Mn2 O9 2.115(5) .
Mn2 O10 2.152(4) 2_545
Mn2 O11 2.283(6) .
Mn2 O2 2.420(4) 2_545
Mn2 C28 2.612(5) 2_545
Mn3 O12 2.029(4) 2_445
Mn3 O13 2.059(4) .
Mn3 O14 2.076(4) .
Mn3 O15 2.087(4) 4_665
Mn3 O6 2.488(4) 4_665
Mn3 C14 2.612(5) 4_665
S1 O17 1.438(4) .
S1 O16 1.443(4) .
S1 C8 1.749(5) .
S1 C5 1.762(5) .
S2 O18 1.436(4) .
S2 O19 1.437(4) .
S2 C19 1.747(5) .
S2 C22 1.771(5) .
S3 O20 1.435(5) .
S3 O21 1.445(5) .
S3 C36 1.742(5) .
S3 C33 1.774(5) .
N1 C44 1.262(8) .
N1 C45 1.433(12) .
N1 C46 1.564(13) .
N2 C48 1.258(9) .
N2 C49 1.419(8) .
N2 C50 1.487(11) .
N3 C52 1.272(19) .
N3 C53 1.461(18) .
N3 C54 1.659(18) .
O1 C29 1.230(6) .
O2 C28 1.260(6) .
O2 Mn1 2.143(3) 2
O2 Mn2 2.420(4) 2
O3 C42 1.225(6) .
O3 Mn1 2.155(4) 2_455
O4 C1 1.248(6) .
O5 C15 1.241(6) .
O6 C14 1.262(6) .
O6 Mn1 2.264(4) 4_566
O6 Mn3 2.488(4) 4_566
O7 C15 1.277(6) .
O8 C1 1.258(6) .
O9 C44 1.216(7) .
O10 C28 1.266(6) .
O10 Mn2 2.152(4) 2
O12 C42 1.270(6) .
O12 Mn3 2.029(4) 2_455
O13 C48 1.219(7) .
O14 C29 1.259(6) .
O15 C14 1.263(6) .
O15 Mn3 2.087(4) 4_566
O22 C52 1.261(9) .
C1 C2 1.512(7) .
C2 C3 1.379(7) .
C2 C7 1.403(7) .
C3 C4 1.376(7) .
C4 C5 1.385(7) .
C5 C6 1.373(7) .
C6 C7 1.394(7) .
C8 C13 1.370(7) .
C8 C9 1.388(7) .
C9 C10 1.368(7) .
C10 C11 1.401(7) .
C11 C12 1.372(7) .
C11 C14 1.467(7) .
C12 C13 1.381(7) .
C14 Mn3 2.612(5) 4_566
C15 C16 1.486(7) .
C16 C21 1.392(6) .
C16 C17 1.395(6) .
C17 C18 1.354(7) .
C18 C19 1.395(7) .
C19 C20 1.393(6) .
C20 C21 1.370(7) .
C22 C27 1.375(7) .
C22 C23 1.412(7) .
C23 C24 1.386(7) .
C24 C25 1.400(7) .
C25 C26 1.372(7) .
C25 C28 1.500(7) .
C26 C27 1.391(7) .
C28 Mn2 2.612(5) 2
C29 C30 1.497(6) .
C30 C35 1.386(7) .
C30 C31 1.399(7) .
C31 C32 1.387(8) .
C32 C33 1.376(8) .
C33 C34 1.397(7) .
C34 C35 1.379(7) .
C36 C37 1.358(8) .
C36 C41 1.398(8) .
C37 C38 1.357(8) .
C38 C39 1.398(7) .
C39 C40 1.371(7) .
C39 C42 1.497(7) .
C40 C41 1.368(7) .
C43 C44 1.535(8) .
C47 C48 1.515(12) .
C51 C52 1.561(9) .
