#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:10:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179526 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/23/4342347.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_4342347
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            'C60 H47 Mn3 N3 O22 S3'
_chemical_formula_weight         1423.01
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48972
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            Pale_Blue
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0678
_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)+(0.0935P)²+16.5248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1942
_reflns_number_gt                8826
_reflns_number_total             11290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018517_si_002.cif
_cod_data_source_block           Compound_IIb
_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               4342347
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 0.46316(4) -0.16611(3) 0.74731(4) 0.02560(17) Uani 1 1 d .
Mn2 Mn 0.35661(4) -0.12150(4) 0.55327(4) 0.03175(19) Uani 1 1 d .
Mn3 Mn 0.58457(4) -0.14787(4) 0.94379(4) 0.03004(18) Uani 1 1 d .
S1 S 0.55321(7) 0.22614(6) 0.77103(7) 0.0300(3) Uani 1 1 d .
S2 S 0.54774(8) -0.57060(6) 0.83559(9) 0.0423(3) Uani 1 1 d .
S3 S 0.10476(6) -0.01533(6) 0.95924(7) 0.0290(3) Uani 1 1 d .
N1 N 0.2536(3) -0.1521(3) 0.3132(3) 0.0557(13) Uiso 1 1 d .
N2 N 0.7535(4) -0.1258(3) 1.1522(4) 0.092(3) Uani 1 1 d .
N3 N 0.2384(6) 0.2062(3) 0.5318(4) 0.110(4) Uani 1 1 d .
O1 O 0.5025(3) -0.24325(19) 0.8282(2) 0.0581(11) Uani 1 1 d .
O2 O -0.0190(2) -0.26777(19) 1.1548(2) 0.0437(9) Uani 1 1 d .
O3 O 0.4286(2) -0.08151(16) 0.6749(2) 0.0362(8) Uani 1 1 d .
O4 O 0.9137(2) -0.6334(2) 0.7502(2) 0.0475(9) Uani 1 1 d .
O5 O 0.16339(18) 0.30696(16) 0.75982(18) 0.0317(7) Uani 1 1 d .
O6 O 0.4558(2) -0.10767(19) 0.8557(2) 0.0473(9) Uani 1 1 d .
O7 O 0.3005(3) -0.1270(2) 0.4386(3) 0.0602(11) Uiso 1 1 d .
O8 O 0.2115(2) 0.31680(17) 0.88749(19) 0.0370(8) Uani 1 1 d .
O9 O -0.0599(2) -0.30482(18) 1.0335(2) 0.0402(8) Uani 1 1 d .
O10 O 0.4458(3) -0.04264(19) 0.5605(2) 0.0533(10) Uani 1 1 d .
O11 O 0.2715(3) -0.0377(2) 0.5684(2) 0.0554(11) Uani 1 1 d .
O12 O 0.6636(3) -0.1316(2) 1.0441(2) 0.0585(11) Uani 1 1 d .
O13 O 0.8467(2) -0.61116(19) 0.63176(19) 0.0400(8) Uani 1 1 d .
O14 O 0.5793(2) -0.24962(18) 0.9429(2) 0.0445(9) Uani 1 1 d .
O15 O 0.4891(2) -0.1019(2) 0.9835(2) 0.0543(11) Uani 1 1 d .
O16 O 0.5764(2) 0.26706(16) 0.7106(2) 0.0356(8) Uani 1 1 d .
O17 O 0.6033(2) 0.22335(18) 0.8459(2) 0.0404(8) Uani 1 1 d .
O18 O 0.4810(2) -0.58685(19) 0.7749(3) 0.0519(10) Uani 1 1 d .
O19 O 0.5558(3) -0.60183(19) 0.9106(3) 0.0563(11) Uani 1 1 d .
O20 O 0.1096(2) 0.03232(16) 1.0207(2) 0.0375(8) Uani 1 1 d .
O21 O 0.0584(2) -0.00097(17) 0.8844(2) 0.0385(8) Uani 1 1 d .
O22 O 0.2598(5) 0.0988(3) 0.5595(4) 0.114(2) Uani 1 1 d .
C1 C 0.4567(3) -0.0385(2) 0.6338(3) 0.0366(11) Uani 1 1 d .
C2 C 0.4944(3) 0.0227(2) 0.6714(3) 0.0351(11) Uani 1 1 d .
C3 C 0.5020(3) 0.0330(2) 0.7510(3) 0.0366(11) Uani 1 1 d .
H3 H 0.4919 -0.0014 0.7839 0.044 Uiso 1 1 calc R
C4 C 0.5246(3) 0.0940(3) 0.7826(3) 0.0385(11) Uani 1 1 d .
H4 H 0.5305 0.1007 0.8367 0.046 Uiso 1 1 calc R
C5 C 0.5385(3) 0.1451(2) 0.7334(3) 0.0292(9) Uani 1 1 d .
C6 C 0.5355(3) 0.1347(2) 0.6548(3) 0.0356(11) Uani 1 1 d .
H6 H 0.5473 0.1687 0.6221 0.043 Uiso 1 1 calc R
C7 C 0.5146(3) 0.0730(2) 0.6243(3) 0.0370(11) Uani 1 1 d .
H7 H 0.5141 0.0653 0.5709 0.044 Uiso 1 1 calc R
C8 C 0.4553(3) 0.2494(2) 0.7843(3) 0.0263(9) Uani 1 1 d .
C9 C 0.4387(3) 0.2578(2) 0.8591(3) 0.0289(9) Uani 1 1 d .
H9 H 0.4790 0.2515 0.9025 0.035 Uiso 1 1 calc R
C10 C 0.3618(3) 0.2756(2) 0.8692(2) 0.0270(9) Uani 1 1 d .
H10 H 0.3503 0.2819 0.9199 0.032 Uiso 1 1 calc R
C11 C 0.3012(3) 0.2841(2) 0.8054(2) 0.0252(9) Uani 1 1 d .
C12 C 0.3189(3) 0.2750(2) 0.7306(3) 0.0311(10) Uani 1 1 d .
H12 H 0.2785 0.2799 0.6871 0.037 Uiso 1 1 calc R
C13 C 0.3960(3) 0.2586(2) 0.7203(3) 0.0294(10) Uani 1 1 d .
H13 H 0.4082 0.2538 0.6697 0.035 Uiso 1 1 calc R
C14 C 0.2184(3) 0.3041(2) 0.8184(3) 0.0284(9) Uani 1 1 d .
C15 C 0.5420(3) -0.2751(2) 0.8816(3) 0.0313(10) Uani 1 1 d .
C16 C 0.5447(3) -0.3491(2) 0.8724(3) 0.0294(9) Uani 1 1 d .
C17 C 0.5132(3) -0.3763(2) 0.8009(3) 0.0317(10) Uani 1 1 d .
H17 H 0.4905 -0.3491 0.7597 0.038 Uiso 1 1 calc R
C18 C 0.5148(3) -0.4438(3) 0.7896(3) 0.0361(11) Uani 1 1 d .
H18 H 0.4946 -0.4618 0.7406 0.043 Uiso 1 1 calc R
C19 C 0.5463(3) -0.4838(2) 0.8505(3) 0.0337(10) Uani 1 1 d .
C20 C 0.5795(5) -0.4577(3) 0.9219(3) 0.0637(19) Uani 1 1 d .
H20 H 0.6023 -0.4852 0.9628 0.076 Uiso 1 1 calc R
C21 C 0.5789(5) -0.3897(3) 0.9325(3) 0.0622(19) Uani 1 1 d .
H21 H 0.6017 -0.3716 0.9807 0.075 Uiso 1 1 calc R
C22 C 0.6375(3) -0.5834(2) 0.7975(3) 0.0361(11) Uani 1 1 d .
C23 C 0.7056(4) -0.6035(4) 0.8461(3) 0.0620(18) Uani 1 1 d .
H23 H 0.7045 -0.6106 0.8994 0.074 Uiso 1 1 calc R
C24 C 0.7755(4) -0.6133(4) 0.8159(3) 0.0603(19) Uani 1 1 d .
H24 H 0.8225 -0.6264 0.8488 0.072 Uiso 1 1 calc R
C25 C 0.7768(3) -0.6038(2) 0.7373(3) 0.0328(10) Uani 1 1 d .
C26 C 0.7066(3) -0.5850(2) 0.6890(3) 0.0307(10) Uani 1 1 d .
H26 H 0.7068 -0.5795 0.6353 0.037 Uiso 1 1 calc R
C27 C 0.6369(3) -0.5742(2) 0.7190(3) 0.0330(10) Uani 1 1 d .
H27 H 0.5899 -0.5609 0.6864 0.040 Uiso 1 1 calc R
C28 C 0.8525(3) -0.6170(2) 0.7045(3) 0.0333(10) Uani 1 1 d .
C29 C 0.4393(3) -0.0952(2) 0.9219(3) 0.0359(11) Uani 1 1 d .
C30 C 0.3565(3) -0.0715(2) 0.9283(3) 0.0298(10) Uani 1 1 d .
C31 C 0.3428(3) -0.0426(3) 0.9972(3) 0.0373(11) Uani 1 1 d .
H31 H 0.3859 -0.0356 1.0378 0.045 Uiso 1 1 calc R
C32 C 0.2661(3) -0.0238(3) 1.0064(3) 0.0372(11) Uani 1 1 d .
H32 H 0.2566 -0.0045 1.0532 0.045 Uiso 1 1 calc R
C33 C 0.2038(3) -0.0341(2) 0.9457(3) 0.0261(9) Uani 1 1 d .
C34 C 0.2162(3) -0.0620(2) 0.8756(3) 0.0346(10) Uani 1 1 d .
H34 H 0.1731 -0.0685 0.8350 0.041 Uiso 1 1 calc R
C35 C 0.2928(3) -0.0798(2) 0.8669(3) 0.0358(11) Uani 1 1 d .
H35 H 0.3025 -0.0976 0.8195 0.043 Uiso 1 1 calc R
C36 C 0.0699(2) -0.0897(2) 0.9937(3) 0.0263(9) Uani 1 1 d .
C37 C 0.0815(3) -0.1014(3) 1.0732(3) 0.0353(11) Uani 1 1 d .
H37 H 0.1091 -0.0709 1.1079 0.042 Uiso 1 1 calc R
C38 C 0.0523(3) -0.1579(3) 1.1010(3) 0.0344(11) Uani 1 1 d .
H38 H 0.0609 -0.1659 1.1550 0.041 Uiso 1 1 calc R
C39 C 0.0100(3) -0.2037(2) 1.0505(3) 0.0297(10) Uani 1 1 d .
C40 C -0.0009(3) -0.1916(2) 0.9703(3) 0.0312(10) Uani 1 1 d .
H40 H -0.0285 -0.2221 0.9356 0.037 Uiso 1 1 calc R
C41 C 0.0288(3) -0.1351(2) 0.9415(3) 0.0288(9) Uani 1 1 d .
H41 H 0.0214 -0.1273 0.8875 0.035 Uiso 1 1 calc R
C42 C -0.0251(3) -0.2640(2) 1.0823(3) 0.0346(11) Uani 1 1 d .
C43 C 0.2461(7) -0.0275(5) 0.6455(6) 0.108(3) Uani 1 1 d .
H43A H 0.2664 -0.0633 0.6805 0.130 Uiso 1 1 calc R
H43B H 0.2694 0.0133 0.6684 0.130 Uiso 1 1 calc R
C44 C 0.1645(6) -0.0246(5) 0.6389(6) 0.101(3) Uani 1 1 d .
H44A H 0.1497 -0.0182 0.6901 0.151 Uiso 1 1 calc R
H44B H 0.1414 -0.0651 0.6168 0.151 Uiso 1 1 calc R
H44C H 0.1445 0.0114 0.6052 0.151 Uiso 1 1 calc R
C45A C 0.2742(7) -0.2396(6) 0.4078(6) 0.106(3) Uiso 1 1 d .
C45B C 0.2910(11) -0.0377(10) 0.3642(11) 0.200(7) Uiso 1 1 d .
C46A C 0.2738(8) -0.1710(8) 0.3820(8) 0.136(4) Uiso 1 1 d .
C46B C 0.2805(6) -0.1172(6) 0.3757(6) 0.102(3) Uiso 1 1 d .
C47A C 0.2534(8) -0.0770(7) 0.2871(8) 0.133(4) Uiso 1 1 d .
C47B C 0.2369(12) -0.1245(10) 0.2303(12) 0.202(7) Uiso 1 1 d .
C48A C 0.2236(7) -0.2040(6) 0.2506(7) 0.118(4) Uiso 1 1 d .
C48B C 0.2403(11) -0.2226(9) 0.3242(11) 0.183(6) Uiso 1 1 d .
C49 C 0.7992(8) -0.1605(5) 1.0449(10) 0.202(9) Uani 1 1 d .
H49A H 0.8476 -0.1616 1.0833 0.304 Uiso 1 1 calc R
H49B H 0.8069 -0.1313 1.0028 0.304 Uiso 1 1 calc R
H49C H 0.7874 -0.2040 1.0243 0.304 Uiso 1 1 calc R
C50 C 0.7258(5) -0.1351(4) 1.0851(5) 0.082(3) Uani 1 1 d .
C51 C 0.8233(7) -0.1291(5) 1.2047(7) 0.146(6) Uani 1 1 d .
H51A H 0.8131 -0.1150 1.2555 0.219 Uiso 1 1 calc R
H51B H 0.8633 -0.1010 1.1877 0.219 Uiso 1 1 calc R
H51C H 0.8427 -0.1737 1.2081 0.219 Uiso 1 1 calc R
C52 C 0.6755(9) -0.0993(5) 1.1873(8) 0.152(6) Uani 1 1 d .
H52A H 0.6908 -0.0899 1.2424 0.228 Uiso 1 1 calc R
H52B H 0.6340 -0.1324 1.1805 0.228 Uiso 1 1 calc R
H52C H 0.6555 -0.0599 1.1601 0.228 Uiso 1 1 calc R
C53 C 0.3565(7) 0.1657(7) 0.5095(6) 0.134(5) Uani 1 1 d .
H53A H 0.3859 0.1249 0.5152 0.201 Uiso 1 1 calc .
H53B H 0.3874 0.1992 0.5404 0.201 Uiso 1 1 calc .
H53C H 0.3474 0.1787 0.4551 0.201 Uiso 1 1 calc .
C54 C 0.2763(11) 0.1570(6) 0.5376(6) 0.143(6) Uani 1 1 d .
C55 C 0.2580(6) 0.2698(5) 0.4990(5) 0.095(3) Uani 1 1 d .
H55A H 0.2148 0.3004 0.5020 0.142 Uiso 1 1 calc .
H55B H 0.2646 0.2640 0.4450 0.142 Uiso 1 1 calc .
H55C H 0.3074 0.2865 0.5286 0.142 Uiso 1 1 calc .
C56 C 0.1512(7) 0.1983(10) 0.5560(7) 0.206(10) Uani 1 1 d .
H56A H 0.1232 0.2398 0.5498 0.310 Uiso 1 1 calc .
H56B H 0.1566 0.1844 0.6099 0.310 Uiso 1 1 calc .
H56C H 0.1208 0.1660 0.5228 0.310 Uiso 1 1 calc .
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 87.70(15) . 4_655
O1 Mn1 O3 174.22(15) . .
O2 Mn1 O3 97.26(14) 4_655 .
O1 Mn1 O4 91.06(17) . 2_656
O2 Mn1 O4 87.80(14) 4_655 2_656
O3 Mn1 O4 86.19(14) . 2_656
O1 Mn1 O5 92.79(16) . 2_546
O2 Mn1 O5 92.89(13) 4_655 2_546
O3 Mn1 O5 89.93(12) . 2_546
O4 Mn1 O5 176.11(15) 2_656 2_546
O1 Mn1 O6 84.09(16) . .
O2 Mn1 O6 171.46(15) 4_655 .
O3 Mn1 O6 90.82(15) . .
O4 Mn1 O6 90.00(14) 2_656 .
O5 Mn1 O6 89.86(13) 2_546 .
O7 Mn2 O8 103.76(16) . 2_546
O7 Mn2 O9 91.10(16) . 4_655
O8 Mn2 O9 94.65(14) 2_546 4_655
O7 Mn2 O10 107.42(17) . .
O8 Mn2 O10 147.48(14) 2_546 .
O9 Mn2 O10 93.76(15) 4_655 .
O7 Mn2 O11 87.23(16) . .
O8 Mn2 O11 89.58(15) 2_546 .
O9 Mn2 O11 175.72(15) 4_655 .
O10 Mn2 O11 82.99(17) . .
O7 Mn2 O3 162.50(15) . .
O8 Mn2 O3 90.82(12) 2_546 .
O9 Mn2 O3 97.39(13) 4_655 .
O10 Mn2 O3 56.94(13) . .
O11 Mn2 O3 83.20(14) . .
O7 Mn2 C1 134.64(17) . .
O8 Mn2 C1 119.09(14) 2_546 .
O9 Mn2 C1 99.11(15) 4_655 .
O10 Mn2 C1 28.41(14) . .
O11 Mn2 C1 79.35(16) . .
O3 Mn2 C1 28.78(13) . .
O13 Mn3 O12 97.35(17) 2_656 .
O13 Mn3 O15 126.91(17) 2_656 .
O12 Mn3 O15 94.51(19) . .
O13 Mn3 O14 113.17(15) 2_656 .
O12 Mn3 O14 101.02(16) . .
O15 Mn3 O14 114.87(17) . .
O13 Mn3 C29 111.55(15) 2_656 .
O12 Mn3 C29 121.23(19) . .
O15 Mn3 C29 27.62(16) . .
O14 Mn3 C29 111.60(15) . .
O17 S1 O16 119.5(2) . .
O17 S1 C8 108.7(2) . .
O16 S1 C8 107.7(2) . .
O17 S1 C5 108.8(2) . .
O16 S1 C5 108.2(2) . .
C8 S1 C5 102.7(2) . .
O19 S2 O18 120.3(3) . .
O19 S2 C22 108.1(2) . .
O18 S2 C22 107.8(2) . .
O19 S2 C19 108.2(2) . .
O18 S2 C19 107.7(2) . .
C22 S2 C19 103.5(2) . .
O21 S3 O20 119.4(2) . .
O21 S3 C33 108.3(2) . .
O20 S3 C33 107.6(2) . .
O21 S3 C36 108.6(2) . .
O20 S3 C36 108.4(2) . .
C33 S3 C36 103.3(2) . .
C46A N1 C46B 51.3(8) . .
C46A N1 C48B 66.3(10) . .
C46B N1 C48B 117.5(10) . .
C46A N1 C47B 174.0(12) . .
C46B N1 C47B 124.1(10) . .
C48B N1 C47B 118.3(11) . .
C46A N1 C48A 117.9(10) . .
C46B N1 C48A 169.2(8) . .
C48B N1 C48A 51.7(8) . .
C47B N1 C48A 66.6(9) . .
C46A N1 C47A 123.6(10) . .
C46B N1 C47A 72.3(8) . .
C48B N1 C47A 168.6(10) . .
C47B N1 C47A 52.3(8) . .
C48A N1 C47A 118.4(8) . .
C50 N2 C51 143.1(12) . .
C50 N2 C52 101.7(8) . .
C51 N2 C52 115.2(10) . .
C54 N3 C55 129.0(14) . .
C54 N3 C56 113.3(14) . .
C55 N3 C56 117.4(11) . .
C15 O1 Mn1 162.0(4) . .
C42 O2 Mn1 142.2(4) . 4_556
C1 O3 Mn1 142.2(3) . .
C1 O3 Mn2 85.7(3) . .
Mn1 O3 Mn2 106.78(14) . .
C28 O4 Mn1 142.1(3) . 2_646
C14 O5 Mn1 129.9(3) . 2_556
C29 O6 Mn1 158.0(3) . .
C46B O7 C46A 52.6(8) . .
C46B O7 Mn2 163.6(7) . .
C46A O7 Mn2 141.5(7) . .
C14 O8 Mn2 137.9(3) . 2_556
C42 O9 Mn2 127.4(3) . 4_556
C1 O10 Mn2 95.5(3) . .
C43 O11 Mn2 119.2(4) . .
C50 O12 Mn3 155.0(7) . .
C28 O13 Mn3 130.8(3) . 2_646
C15 O14 Mn3 115.9(3) . .
C29 O15 Mn3 102.4(3) . .
O10 C1 O3 120.9(5) . .
O10 C1 C2 118.5(4) . .
O3 C1 C2 120.2(4) . .
O10 C1 Mn2 56.1(3) . .
O3 C1 Mn2 65.6(3) . .
C2 C1 Mn2 163.2(4) . .
C3 C2 C7 118.8(5) . .
C3 C2 C1 121.7(4) . .
C7 C2 C1 119.2(5) . .
C2 C3 C4 120.4(5) . .
C5 C4 C3 119.6(5) . .
C6 C5 C4 120.6(4) . .
C6 C5 S1 119.2(4) . .
C4 C5 S1 120.1(4) . .
C5 C6 C7 119.0(4) . .
C2 C7 C6 121.3(5) . .
C9 C8 C13 120.6(4) . .
C9 C8 S1 119.3(3) . .
C13 C8 S1 120.1(3) . .
C8 C9 C10 119.0(4) . .
C9 C10 C11 121.0(4) . .
C12 C11 C10 119.1(4) . .
C12 C11 C14 121.3(4) . .
C10 C11 C14 119.6(4) . .
C13 C12 C11 120.1(4) . .
C12 C13 C8 120.2(4) . .
O8 C14 O5 126.4(4) . .
O8 C14 C11 115.5(4) . .
O5 C14 C11 118.0(4) . .
O1 C15 O14 123.3(5) . .
O1 C15 C16 117.9(4) . .
O14 C15 C16 118.8(4) . .
C21 C16 C17 119.1(5) . .
C21 C16 C15 122.2(4) . .
C17 C16 C15 118.6(4) . .
C16 C17 C18 120.7(4) . .
C19 C18 C17 119.7(5) . .
C18 C19 C20 120.7(5) . .
C18 C19 S2 119.4(4) . .
C20 C19 S2 119.8(4) . .
C19 C20 C21 119.3(5) . .
C16 C21 C20 120.4(5) . .
C27 C22 C23 121.5(5) . .
C27 C22 S2 118.7(4) . .
C23 C22 S2 119.8(4) . .
C22 C23 C24 119.4(5) . .
C23 C24 C25 120.3(5) . .
C24 C25 C26 119.3(4) . .
C24 C25 C28 119.7(4) . .
C26 C25 C28 120.9(4) . .
C27 C26 C25 120.7(4) . .
C22 C27 C26 118.9(5) . .
O4 C28 O13 126.1(4) . .
O4 C28 C25 118.5(4) . .
O13 C28 C25 115.4(4) . .
O6 C29 O15 122.9(5) . .
O6 C29 C30 118.7(5) . .
O15 C29 C30 118.4(4) . .
O6 C29 Mn3 73.3(3) . .
O15 C29 Mn3 50.0(2) . .
C30 C29 Mn3 166.5(4) . .
C31 C30 C35 119.7(4) . .
C31 C30 C29 119.2(4) . .
C35 C30 C29 121.1(4) . .
C32 C31 C30 120.4(5) . .
C33 C32 C31 118.8(4) . .
C32 C33 C34 121.9(4) . .
C32 C33 S3 119.1(3) . .
C34 C33 S3 118.9(3) . .
C35 C34 C33 118.7(4) . .
C34 C35 C30 120.4(4) . .
C37 C36 C41 120.5(4) . .
C37 C36 S3 118.9(4) . .
C41 C36 S3 120.6(3) . .
C38 C37 C36 119.6(4) . .
C37 C38 C39 121.2(4) . .
C40 C39 C38 118.6(4) . .
C40 C39 C42 120.8(4) . .
C38 C39 C42 120.6(4) . .
C41 C40 C39 120.7(4) . .
C40 C41 C36 119.4(4) . .
O2 C42 O9 126.1(5) . .
O2 C42 C39 116.4(5) . .
O9 C42 C39 117.5(4) . .
C44 C43 O11 111.2(9) . .
C46A C45A C48B 60.4(9) . .
C47A C45B C46B 64.6(10) . .
C46B C46A N1 67.6(11) . .
C46B C46A O7 52.2(9) . .
N1 C46A O7 119.7(13) . .
C46B C46A C45A 167.4(16) . .
N1 C46A C45A 124.9(13) . .
O7 C46A C45A 115.3(11) . .
C46B C46A C48B 131.6(16) . .
N1 C46A C48B 64.1(10) . .
O7 C46A C48B 175.0(15) . .
C45A C46A C48B 61.0(10) . .
O7 C46B C46A 75.2(11) . .
O7 C46B N1 136.3(11) . .
C46A C46B N1 61.1(10) . .
O7 C46B C45B 106.1(11) . .
C46A C46B C45B 178.5(15) . .
N1 C46B C45B 117.6(11) . .
O7 C46B C47A 162.2(12) . .
C46A C46B C47A 122.5(13) . .
N1 C46B C47A 61.4(7) . .
C45B C46B C47A 56.3(8) . .
C47B C47A C45B 163.2(16) . .
C47B C47A N1 61.1(10) . .
C45B C47A N1 105.3(11) . .
C47B C47A C46B 107.0(13) . .
C45B C47A C46B 59.1(9) . .
N1 C47A C46B 46.2(6) . .
C47A C47B N1 66.7(11) . .
C47A C47B C48A 123.3(15) . .
N1 C47B C48A 57.2(8) . .
C48B C48A N1 61.5(10) . .
C48B C48A C47B 117.7(14) . .
N1 C48A C47B 56.2(8) . .
C48A C48B N1 66.8(11) . .
C48A C48B C46A 116.2(16) . .
N1 C48B C46A 49.5(9) . .
C48A C48B C45A 169.9(17) . .
N1 C48B C45A 107.9(13) . .
C46A C48B C45A 58.6(10) . .
O12 C50 N2 138.9(11) . .
O12 C50 C49 115.7(11) . .
N2 C50 C49 105.4(10) . .
N3 C54 O22 131.9(18) . .
N3 C54 C53 111.5(14) . .
O22 C54 C53 116.5(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.127(4) .
Mn1 O2 2.138(3) 4_655
Mn1 O3 2.145(3) .
Mn1 O4 2.155(3) 2_656
Mn1 O5 2.168(3) 2_546
Mn1 O6 2.229(4) .
Mn2 O7 2.047(5) .
Mn2 O8 2.066(3) 2_546
Mn2 O9 2.109(3) 4_655
Mn2 O10 2.176(4) .
Mn2 O11 2.259(4) .
Mn2 O3 2.382(4) .
Mn2 C1 2.609(5) .
Mn3 O13 2.009(3) 2_656
Mn3 O12 2.024(4) .
Mn3 O15 2.056(4) .
Mn3 O14 2.066(4) .
Mn3 C29 2.623(5) .
S1 O17 1.421(4) .
S1 O16 1.431(3) .
S1 C8 1.753(4) .
S1 C5 1.769(5) .
S2 O19 1.423(4) .
S2 O18 1.438(4) .
S2 C22 1.749(5) .
S2 C19 1.781(5) .
S3 O21 1.422(3) .
S3 O20 1.425(3) .
S3 C33 1.750(4) .
S3 C36 1.755(5) .
N1 C46A 1.238(14) .
N1 C46B 1.307(12) .
N1 C48B 1.464(19) .
N1 C47B 1.515(19) .
N1 C48A 1.531(13) .
N1 C47A 1.589(15) .
N2 C50 1.187(10) .
N2 C51 1.358(9) .
N2 C52 1.614(13) .
N3 C54 1.178(14) .
N3 C55 1.464(12) .
N3 C56 1.587(14) .
O1 C15 1.225(6) .
O2 C42 1.236(6) .
O2 Mn1 2.138(3) 4_556
O3 C1 1.260(6) .
O4 C28 1.232(6) .
O4 Mn1 2.155(3) 2_646
O5 C14 1.252(5) .
O5 Mn1 2.168(3) 2_556
O6 C29 1.238(6) .
O7 C46B 1.097(11) .
O7 C46A 1.343(15) .
O8 C14 1.238(5) .
O8 Mn2 2.066(3) 2_556
O9 C42 1.253(6) .
O9 Mn2 2.109(3) 4_556
O10 C1 1.247(6) .
O11 C43 1.469(11) .
O12 C50 1.162(8) .
O13 C28 1.245(6) .
O13 Mn3 2.009(3) 2_646
O14 C15 1.248(6) .
O15 C29 1.245(6) .
O22 C54 1.283(14) .
C1 C2 1.493(7) .
C2 C3 1.370(7) .
C2 C7 1.378(7) .
C3 C4 1.381(7) .
C4 C5 1.379(7) .
C5 C6 1.362(7) .
C6 C7 1.379(7) .
C8 C9 1.368(6) .
C8 C13 1.372(6) .
C9 C10 1.372(6) .
C10 C11 1.381(6) .
C11 C12 1.376(6) .
C11 C14 1.493(6) .
C12 C13 1.368(6) .
C15 C16 1.509(7) .
C16 C21 1.372(7) .
C16 C17 1.374(6) .
C17 C18 1.383(7) .
C18 C19 1.361(7) .
C19 C20 1.371(8) .
C20 C21 1.393(8) .
C22 C27 1.361(7) .
C22 C23 1.363(8) .
C23 C24 1.367(8) .
C24 C25 1.368(7) .
C25 C26 1.378(7) .
C25 C28 1.490(6) .
C26 C27 1.365(6) .
C29 C30 1.486(6) .
C30 C31 1.374(6) .
C30 C35 1.384(7) .
C31 C32 1.370(7) .
C32 C33 1.368(6) .
C33 C34 1.376(6) .
C34 C35 1.362(7) .
C36 C37 1.370(6) .
C36 C41 1.388(6) .
C37 C38 1.362(7) .
C38 C39 1.386(7) .
C39 C40 1.383(6) .
C39 C42 1.498(7) .
C40 C41 1.371(6) .
C43 C44 1.351(13) .
C45A C46A 1.461(17) .
C45A C48B 1.50(2) .
C45B C47A 1.59(2) .
C45B C46B 1.64(2) .
C46A C46B 1.104(16) .
C46A C48B 1.49(2) .
C46B C47A 1.724(17) .
C47A C47B 1.37(2) .
C47B C48A 1.67(2) .
C48A C48B 1.307(19) .
C49 C50 1.587(12) .
C53 C54 1.506(19) .
