#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:10:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179526 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/23/4342350.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_4342350
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 H46 Mn3 N3 O23 S3'
_chemical_formula_weight         1438.00
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30267
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.919
_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    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0729
_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)+(0.1014P)²+17.4810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2073
_reflns_number_gt                8886
_reflns_number_total             11290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018517_si_002.cif
_cod_data_source_block           Compound_IIe
_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               4342350
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 -0.03088(4) 0.83354(3) 0.24752(4) 0.02249(18) Uani 1 1 d .
Mn2 Mn -0.13584(5) 0.87503(4) 0.05289(4) 0.0315(2) Uani 1 1 d .
Mn3 Mn 0.08766(4) 0.85221(4) 0.44303(4) 0.02547(19) Uani 1 1 d .
S1 S -0.54795(7) 0.72510(6) 0.22902(7) 0.0265(3) Uani 1 1 d .
S2 S 0.10693(7) 0.51409(6) -0.04221(7) 0.0260(3) Uani 1 1 d .
S3 S 0.04270(9) 0.43195(6) 0.34433(9) 0.0363(3) Uani 1 1 d .
N1 N -0.2438(4) 0.8495(3) -0.1869(4) 0.0643(16) Uiso 1 1 d .
N2 N 0.2594(4) 0.8721(3) 0.6491(4) 0.0634(18) Uani 1 1 d .
N3 N 0.7353(6) 0.7100(5) 0.4773(4) 0.094(3) Uani 1 1 d .
O1 O 0.0149(3) 0.7568(2) 0.3253(2) 0.0508(11) Uani 1 1 d .
O2 O -0.4316(2) 0.41770(17) 0.3240(2) 0.0340(8) Uani 1 1 d .
O3 O -0.0132(2) 0.76861(19) 0.1534(2) 0.0386(9) Uani 1 1 d .
O4 O 0.4095(2) 0.3685(2) 0.2543(2) 0.0407(9) Uani 1 1 d .
O5 O -0.1571(2) 0.80712(17) 0.24341(19) 0.0289(7) Uani 1 1 d .
O6 O 0.4626(2) 0.61077(19) -0.1403(2) 0.0361(9) Uani 1 1 d .
O7 O -0.1953(3) 0.8732(4) -0.0608(2) 0.0826(19) Uani 1 1 d .
O8 O -0.2011(2) 0.8129(2) 0.1145(2) 0.0417(10) Uani 1 1 d .
O9 O -0.0524(2) 0.80423(18) 0.0302(2) 0.0370(9) Uani 1 1 d .
O10 O -0.4489(4) 0.4560(2) 0.4392(3) 0.0731(17) Uani 1 1 d .
O11 O -0.2268(4) 0.9518(3) 0.0691(3) 0.102(3) Uani 1 1 d .
O12 O 0.3414(2) 0.38620(19) 0.1341(2) 0.0348(8) Uani 1 1 d .
O13 O 0.1661(3) 0.8687(2) 0.5443(2) 0.0480(10) Uani 1 1 d .
O14 O 0.0812(2) 0.75110(18) 0.4457(2) 0.0371(9) Uani 1 1 d .
O15 O 0.4929(2) 0.6000(2) -0.0127(2) 0.0424(9) Uani 1 1 d .
O16 O -0.3606(7) 1.0246(7) 0.0930(6) 0.192(5) Uani 1 1 d .
O17 O -0.5736(2) 0.76500(17) 0.2895(2) 0.0319(8) Uani 1 1 d .
O18 O -0.5967(2) 0.72184(19) 0.1532(2) 0.0356(8) Uani 1 1 d .
O19 O 0.0619(2) 0.50031(17) -0.1177(2) 0.0340(8) Uani 1 1 d .
O20 O 0.1101(2) 0.46704(17) 0.0198(2) 0.0335(8) Uani 1 1 d .
O21 O 0.0503(3) 0.40166(19) 0.4198(3) 0.0487(11) Uani 1 1 d .
O22 O -0.0241(2) 0.41598(19) 0.2848(3) 0.0474(11) Uani 1 1 d .
O199 O 0.7901(6) 0.6418(5) 0.4022(5) 0.154(4) Uani 1 1 d .
C1 C -0.2112(3) 0.8033(2) 0.1842(3) 0.0284(10) Uani 1 1 d .
C2 C -0.2945(3) 0.7841(2) 0.1969(3) 0.0259(10) Uani 1 1 d .
C3 C -0.3145(3) 0.7768(2) 0.2720(3) 0.0296(10) Uani 1 1 d .
H3 H -0.2749 0.7833 0.3159 0.036 Uiso 1 1 calc R
C4 C -0.3920(3) 0.7599(2) 0.2822(3) 0.0270(10) Uani 1 1 d .
H4 H -0.4054 0.7557 0.3325 0.032 Uiso 1 1 calc R
C5 C -0.4494(3) 0.7494(2) 0.2164(3) 0.0250(10) Uani 1 1 d .
C6 C -0.4310(3) 0.7570(2) 0.1413(3) 0.0268(10) Uani 1 1 d .
H6 H -0.4705 0.7500 0.0975 0.032 Uiso 1 1 calc R
C7 C -0.3541(3) 0.7749(2) 0.1321(3) 0.0268(10) Uani 1 1 d .
H7 H -0.3418 0.7811 0.0817 0.032 Uiso 1 1 calc R
C8 C -0.5328(3) 0.6448(2) 0.2665(3) 0.0271(10) Uani 1 1 d .
C9 C -0.5298(3) 0.6347(2) 0.3470(3) 0.0326(11) Uani 1 1 d .
H9 H -0.5409 0.6690 0.3796 0.039 Uiso 1 1 calc R
C10 C -0.5102(4) 0.5732(3) 0.3771(3) 0.0358(12) Uani 1 1 d .
H10 H -0.5090 0.5653 0.4306 0.043 Uiso 1 1 calc R
C11 C -0.4922(3) 0.5229(3) 0.3286(3) 0.0343(12) Uani 1 1 d .
C12 C -0.4987(3) 0.5329(2) 0.2479(3) 0.0330(11) Uani 1 1 d .
H12 H -0.4892 0.4983 0.2153 0.040 Uiso 1 1 calc R
C13 C -0.5194(3) 0.5940(2) 0.2163(3) 0.0316(11) Uani 1 1 d .
H13 H -0.5242 0.6010 0.1623 0.038 Uiso 1 1 calc R
C14 C -0.4579(4) 0.4611(3) 0.3655(3) 0.0435(14) Uani 1 1 d .
C15 C -0.0193(3) 0.7637(3) 0.0799(3) 0.0317(11) Uani 1 1 d .
C16 C 0.0146(3) 0.7021(2) 0.0484(3) 0.0266(10) Uani 1 1 d .
C17 C 0.0039(3) 0.6907(2) -0.0314(3) 0.0265(10) Uani 1 1 d .
H17 H -0.0230 0.7216 -0.0660 0.032 Uiso 1 1 calc R
C18 C 0.0329(3) 0.6333(2) -0.0606(3) 0.0243(9) Uani 1 1 d .
H18 H 0.0261 0.6253 -0.1145 0.029 Uiso 1 1 calc R
C19 C 0.0722(3) 0.5883(2) -0.0075(3) 0.0232(9) Uani 1 1 d .
C20 C 0.0826(3) 0.5999(3) 0.0722(3) 0.0300(11) Uani 1 1 d .
H20 H 0.1092 0.5689 0.1071 0.036 Uiso 1 1 calc R
C21 C 0.0540(3) 0.6570(3) 0.1004(3) 0.0330(11) Uani 1 1 d .
H21 H 0.0613 0.6651 0.1543 0.040 Uiso 1 1 calc R
C22 C 0.2069(3) 0.5327(2) -0.0548(3) 0.0243(9) Uani 1 1 d .
C23 C 0.2214(3) 0.5609(2) -0.1239(3) 0.0304(11) Uani 1 1 d .
H23 H 0.1789 0.5675 -0.1651 0.036 Uiso 1 1 calc R
C24 C 0.2990(3) 0.5796(3) -0.1319(3) 0.0311(11) Uani 1 1 d .
H24 H 0.3093 0.5983 -0.1787 0.037 Uiso 1 1 calc R
C25 C 0.3607(3) 0.5701(2) -0.0701(3) 0.0273(10) Uani 1 1 d .
C26 C 0.3456(3) 0.5401(3) -0.0013(3) 0.0320(11) Uani 1 1 d .
H26 H 0.3881 0.5327 0.0398 0.038 Uiso 1 1 calc R
C27 C 0.2687(3) 0.5212(3) 0.0065(3) 0.0313(11) Uani 1 1 d .
H27 H 0.2584 0.5010 0.0524 0.038 Uiso 1 1 calc R
C28 C 0.4437(3) 0.5949(2) -0.0755(3) 0.0285(10) Uani 1 1 d .
C29 C 0.0471(3) 0.7252(2) 0.3825(3) 0.0277(10) Uani 1 1 d .
C30 C 0.0469(3) 0.6522(2) 0.3754(3) 0.0262(10) Uani 1 1 d .
C31 C 0.0173(3) 0.6242(2) 0.3032(3) 0.0273(10) Uani 1 1 d .
H31 H -0.0022 0.6511 0.2607 0.033 Uiso 1 1 calc R
C32 C 0.0165(3) 0.5574(3) 0.2938(3) 0.0324(11) Uani 1 1 d .
H32 H -0.0030 0.5387 0.2450 0.039 Uiso 1 1 calc R
C33 C 0.0447(3) 0.5182(2) 0.3573(3) 0.0292(11) Uani 1 1 d .
C34 C 0.0725(5) 0.5445(3) 0.4288(4) 0.0514(16) Uani 1 1 d .
H34 H 0.0901 0.5172 0.4716 0.062 Uiso 1 1 calc R
C35 C 0.0744(4) 0.6121(3) 0.4376(3) 0.0471(16) Uani 1 1 d .
H35 H 0.0945 0.6305 0.4863 0.057 Uiso 1 1 calc R
C36 C 0.1313(3) 0.4164(2) 0.3040(3) 0.0321(11) Uani 1 1 d .
C37 C 0.1308(3) 0.4255(2) 0.2244(3) 0.0286(10) Uani 1 1 d .
H37 H 0.0839 0.4393 0.1920 0.034 Uiso 1 1 calc R
C38 C 0.2010(3) 0.4137(2) 0.1934(3) 0.0277(10) Uani 1 1 d .
H38 H 0.2011 0.4187 0.1396 0.033 Uiso 1 1 calc R
C39 C 0.2708(3) 0.3948(2) 0.2420(3) 0.0281(10) Uani 1 1 d .
C40 C 0.2700(4) 0.3852(3) 0.3215(3) 0.0453(14) Uani 1 1 d .
H40 H 0.3169 0.3714 0.3540 0.054 Uiso 1 1 calc R
C41 C 0.1999(4) 0.3959(3) 0.3529(3) 0.0467(15) Uani 1 1 d .
H41 H 0.1993 0.3893 0.4063 0.056 Uiso 1 1 calc R
C42 C 0.3472(3) 0.3823(2) 0.2076(3) 0.0291(11) Uani 1 1 d .
C43 C -0.2398(9) 0.9780(7) 0.1427(7) 0.149(6) Uani 1 1 d .
H43A H -0.2131 0.9496 0.1843 0.179 Uiso 1 1 calc R
H43B H -0.2140 1.0209 0.1496 0.179 Uiso 1 1 calc R
C44 C -0.3206(5) 0.9850(5) 0.1521(6) 0.085(2) Uani 1 1 d .
H44A H -0.3463 0.9420 0.1502 0.102 Uiso 1 1 calc R
H44B H -0.3236 1.0045 0.2030 0.102 Uiso 1 1 calc R
C45A C -0.2151(7) 0.8798(6) -0.1230(7) 0.091(3) Uiso 1 1 d .
C45B C -0.2208(13) 0.8324(12) -0.1142(14) 0.190(8) Uiso 1 1 d .
C46A C -0.2086(10) 0.9592(9) -0.1365(10) 0.161(6) Uiso 1 1 d .
C46B C -0.2242(8) 0.7633(7) -0.0955(8) 0.122(4) Uiso 1 1 d .
C47A C -0.2686(13) 0.8751(11) -0.2693(13) 0.202(8) Uiso 1 1 d .
C47B C -0.2403(9) 0.9296(8) -0.2096(9) 0.140(5) Uiso 1 1 d .
C48A C -0.2593(11) 0.7772(9) -0.1810(11) 0.168(6) Uiso 1 1 d .
C48B C -0.2731(9) 0.8037(8) -0.2542(9) 0.138(5) Uiso 1 1 d .
C49 C 0.2984(6) 0.8366(4) 0.5340(6) 0.094(3) Uani 1 1 d .
H49A H 0.3492 0.8334 0.5688 0.140 Uiso 1 1 calc R
H49B H 0.3037 0.8665 0.4919 0.140 Uiso 1 1 calc R
H49C H 0.2830 0.7939 0.5126 0.140 Uiso 1 1 calc R
C50 C 0.2310(5) 0.8630(5) 0.5814(6) 0.085(2) Uani 1 1 d .
C51 C 0.1926(5) 0.8976(4) 0.6967(5) 0.072(2) Uani 1 1 d .
H51A H 0.2164 0.9046 0.7507 0.109 Uiso 1 1 calc R
H51B H 0.1501 0.8655 0.6941 0.109 Uiso 1 1 calc R
H51C H 0.1706 0.9384 0.6744 0.109 Uiso 1 1 calc R
C52 C 0.3336(5) 0.8656(4) 0.6972(6) 0.091(3) Uani 1 1 d .
H52A H 0.3287 0.8790 0.7498 0.136 Uiso 1 1 calc R
H52B H 0.3729 0.8928 0.6776 0.136 Uiso 1 1 calc R
H52C H 0.3507 0.8204 0.6977 0.136 Uiso 1 1 calc R
C53 C 0.8690(5) 0.7375(6) 0.4573(5) 0.106(4) Uani 1 1 d .
H53A H 0.9077 0.7173 0.4292 0.160 Uiso 1 1 calc R
H53B H 0.8915 0.7405 0.5122 0.160 Uiso 1 1 calc R
H53C H 0.8561 0.7809 0.4367 0.160 Uiso 1 1 calc R
C54 C 0.7940(7) 0.6969(6) 0.4480(6) 0.098(4) Uani 1 1 d .
C55 C 0.6643(7) 0.6686(6) 0.4696(6) 0.107(4) Uani 1 1 d .
H55A H 0.6247 0.6883 0.4972 0.161 Uiso 1 1 calc R
H55B H 0.6790 0.6260 0.4915 0.161 Uiso 1 1 calc R
H55C H 0.6418 0.6640 0.4149 0.161 Uiso 1 1 calc R
C56 C 0.7350(5) 0.7736(6) 0.5226(6) 0.095(3) Uani 1 1 d .
H56A H 0.6847 0.7778 0.5424 0.143 Uiso 1 1 calc R
H56B H 0.7411 0.8101 0.4884 0.143 Uiso 1 1 calc R
H56C H 0.7791 0.7735 0.5659 0.143 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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 174.09(16) . 2_455
O1 Mn1 O3 86.88(16) . .
O2 Mn1 O3 96.88(15) 2_455 .
O1 Mn1 O4 90.28(18) . 2
O2 Mn1 O4 85.37(15) 2_455 2
O3 Mn1 O4 87.02(15) . 2
O1 Mn1 O5 95.18(16) . .
O2 Mn1 O5 89.11(14) 2_455 .
O3 Mn1 O5 94.25(14) . .
O4 Mn1 O5 174.45(15) 2 .
O1 Mn1 O6 83.67(15) . 4_576
O2 Mn1 O6 92.41(14) 2_455 4_576
O3 Mn1 O6 170.38(15) . 4_576
O4 Mn1 O6 91.23(14) 2 4_576
O5 Mn1 O6 88.40(13) . 4_576
O7 Mn2 O8 105.3(2) . .
O7 Mn2 O9 92.6(2) . .
O8 Mn2 O9 95.68(16) . .
O7 Mn2 O10 106.7(2) . 2_455
O8 Mn2 O10 145.77(16) . 2_455
O9 Mn2 O10 94.87(19) . 2_455
O7 Mn2 O11 84.0(2) . .
O8 Mn2 O11 86.3(2) . .
O9 Mn2 O11 176.44(17) . .
O10 Mn2 O11 85.1(3) 2_455 .
O7 Mn2 O2 159.8(2) . 2_455
O8 Mn2 O2 88.85(13) . 2_455
O9 Mn2 O2 100.38(14) . 2_455
O10 Mn2 O2 57.20(14) 2_455 2_455
O11 Mn2 O2 82.58(18) . 2_455
O7 Mn2 C14 133.3(2) . 2_455
O8 Mn2 C14 117.06(16) . 2_455
O9 Mn2 C14 101.58(18) . 2_455
O10 Mn2 C14 28.73(16) 2_455 2_455
O11 Mn2 C14 80.0(2) . 2_455
O2 Mn2 C14 28.75(14) 2_455 2_455
O13 Mn3 O12 98.01(17) . 2
O13 Mn3 O14 100.03(16) . .
O12 Mn3 O14 113.00(15) 2 .
O13 Mn3 O15 91.93(17) . 4_576
O12 Mn3 O15 129.14(16) 2 4_576
O14 Mn3 O15 114.04(17) . 4_576
O13 Mn3 O6 145.26(15) . 4_576
O12 Mn3 O6 92.65(14) 2 4_576
O14 Mn3 O6 106.00(14) . 4_576
O15 Mn3 O6 56.61(13) 4_576 4_576
O13 Mn3 C28 119.53(17) . 4_576
O12 Mn3 C28 113.76(15) 2 4_576
O14 Mn3 C28 111.31(16) . 4_576
O15 Mn3 C28 28.34(15) 4_576 4_576
O6 Mn3 C28 28.35(13) 4_576 4_576
O18 S1 O17 119.7(2) . .
O18 S1 C8 108.7(2) . .
O17 S1 C8 107.4(2) . .
O18 S1 C5 108.0(2) . .
O17 S1 C5 108.9(2) . .
C8 S1 C5 102.8(2) . .
O19 S2 O20 120.2(2) . .
O19 S2 C19 108.9(2) . .
O20 S2 C19 107.2(2) . .
O19 S2 C22 107.8(2) . .
O20 S2 C22 108.2(2) . .
C19 S2 C22 103.4(2) . .
O21 S3 O22 120.2(3) . .
O21 S3 C36 108.9(3) . .
O22 S3 C36 106.7(3) . .
O21 S3 C33 108.4(2) . .
O22 S3 C33 108.2(3) . .
C36 S3 C33 103.2(2) . .
C45A N1 C45B 44.7(11) . .
C45A N1 C48A 117.2(10) . .
C45B N1 C48A 72.5(12) . .
C45A N1 C48B 170.4(10) . .
C45B N1 C48B 126.0(13) . .
C48A N1 C48B 53.7(8) . .
C45A N1 C47A 130.5(12) . .
C45B N1 C47A 175.2(15) . .
C48A N1 C47A 112.3(12) . .
C48B N1 C47A 58.8(10) . .
C45A N1 C47B 73.3(8) . .
C45B N1 C47B 117.9(13) . .
C48A N1 C47B 168.7(11) . .
C48B N1 C47B 116.1(9) . .
C47A N1 C47B 57.3(9) . .
C50 N2 C52 138.1(9) . .
C50 N2 C51 110.6(7) . .
C52 N2 C51 111.3(7) . .
C54 N3 C55 123.1(12) . .
C54 N3 C56 118.4(11) . .
C55 N3 C56 118.4(9) . .
C29 O1 Mn1 164.1(4) . .
C14 O2 Mn1 142.2(4) . 2_445
C14 O2 Mn2 84.8(3) . 2_445
Mn1 O2 Mn2 105.84(14) 2_445 2_445
C15 O3 Mn1 144.1(4) . .
C42 O4 Mn1 139.4(3) . 2_545
C1 O5 Mn1 128.0(3) . .
C28 O6 Mn1 161.4(3) . 4_675
C28 O6 Mn3 82.6(3) . 4_675
Mn1 O6 Mn3 101.14(14) 4_675 4_675
C45A O7 C45B 48.9(11) . .
C45A O7 Mn2 166.6(8) . .
C45B O7 Mn2 139.8(13) . .
C1 O8 Mn2 138.4(4) . .
C15 O9 Mn2 124.3(3) . .
C14 O10 Mn2 95.7(4) . 2_445
C43 O11 Mn2 125.3(6) . .
C42 O12 Mn3 132.5(3) . 2_545
C50 O13 Mn3 149.6(7) . .
C29 O14 Mn3 114.5(3) . .
C28 O15 Mn3 98.9(3) . 4_675
O5 C1 O8 125.4(5) . .
O5 C1 C2 117.8(4) . .
O8 C1 C2 116.8(4) . .
C7 C2 C3 118.9(4) . .
C7 C2 C1 119.1(4) . .
C3 C2 C1 122.0(4) . .
C4 C3 C2 120.9(5) . .
C5 C4 C3 118.6(4) . .
C4 C5 C6 121.4(4) . .
C4 C5 S1 118.8(4) . .
C6 C5 S1 119.7(4) . .
C7 C6 C5 119.3(5) . .
C6 C7 C2 120.8(4) . .
C13 C8 C9 121.7(5) . .
C13 C8 S1 119.4(4) . .
C9 C8 S1 118.8(4) . .
C10 C9 C8 118.6(5) . .
C9 C10 C11 120.4(5) . .
C10 C11 C12 120.4(5) . .
C10 C11 C14 118.2(5) . .
C12 C11 C14 121.1(5) . .
C13 C12 C11 120.1(5) . .
C12 C13 C8 118.7(5) . .
O2 C14 O10 121.2(5) . .
O2 C14 C11 119.8(5) . .
O10 C14 C11 118.7(5) . .
O2 C14 Mn2 66.5(3) . 2_445
O10 C14 Mn2 55.6(3) . 2_445
C11 C14 Mn2 163.5(5) . 2_445
O9 C15 O3 126.3(5) . .
O9 C15 C16 116.8(4) . .
O3 C15 C16 116.9(5) . .
C21 C16 C17 120.6(5) . .
C21 C16 C15 119.2(4) . .
C17 C16 C15 120.1(5) . .
C16 C17 C18 120.4(5) . .
C19 C18 C17 118.3(4) . .
C20 C19 C18 121.1(4) . .
C20 C19 S2 119.4(4) . .
C18 C19 S2 119.5(3) . .
C21 C20 C19 120.1(5) . .
C20 C21 C16 119.5(5) . .
C27 C22 C23 121.3(4) . .
C27 C22 S2 118.8(3) . .
C23 C22 S2 119.8(4) . .
C22 C23 C24 120.0(5) . .
C25 C24 C23 119.1(4) . .
C24 C25 C26 120.3(5) . .
C24 C25 C28 119.8(4) . .
C26 C25 C28 119.8(5) . .
C27 C26 C25 120.5(5) . .
C26 C27 C22 118.7(4) . .
O6 C28 O15 121.6(5) . .
O6 C28 C25 120.8(5) . .
O15 C28 C25 117.6(4) . .
O6 C28 Mn3 69.1(3) . 4_675
O15 C28 Mn3 52.8(2) . 4_675
C25 C28 Mn3 168.5(4) . 4_675
O1 C29 O14 123.7(5) . .
O1 C29 C30 117.5(5) . .
O14 C29 C30 118.8(4) . .
C35 C30 C31 119.1(5) . .
C35 C30 C29 122.3(5) . .
C31 C30 C29 118.6(4) . .
C32 C31 C30 120.7(5) . .
C31 C32 C33 119.0(5) . .
C34 C33 C32 121.3(5) . .
C34 C33 S3 120.2(4) . .
C32 C33 S3 118.5(4) . .
C33 C34 C35 119.3(5) . .
C30 C35 C34 120.5(5) . .
C41 C36 C37 121.3(5) . .
C41 C36 S3 119.0(4) . .
C37 C36 S3 119.7(4) . .
C36 C37 C38 119.2(5) . .
C39 C38 C37 120.1(5) . .
C38 C39 C40 119.9(5) . .
C38 C39 C42 119.7(4) . .
C40 C39 C42 120.3(5) . .
C41 C40 C39 120.4(6) . .
C36 C41 C40 119.0(5) . .
O4 C42 O12 126.0(5) . .
O4 C42 C39 117.3(4) . .
O12 C42 C39 116.7(5) . .
C44 C43 O11 115.5(13) . .
O16 C44 C43 109.8(10) . .
C45B C45A O7 75.3(17) . .
C45B C45A N1 68.4(16) . .
O7 C45A N1 143.7(12) . .
C45B C45A C46A 178(2) . .
O7 C45A C46A 104.2(12) . .
N1 C45A C46A 112.0(11) . .
C45B C45A C47B 132(2) . .
O7 C45A C47B 152.7(12) . .
N1 C45A C47B 63.5(8) . .
C46A C45A C47B 48.6(8) . .
C45A C45B O7 55.8(15) . .
C45A C45B N1 67.0(17) . .
O7 C45B N1 123(2) . .
C45A C45B C46B 175(3) . .
O7 C45B C46B 120(2) . .
N1 C45B C46B 117.3(19) . .
C45A C45B C48A 126(2) . .
O7 C45B C48A 176(2) . .
N1 C45B C48A 59.3(12) . .
C46B C45B C48A 58.2(12) . .
C47B C46A C45A 71.6(11) . .
C45B C46B C48A 68.1(12) . .
C48B C47A N1 60.6(11) . .
C48B C47A C47B 127.6(18) . .
N1 C47A C47B 67.0(11) . .
C46A C47B C47A 158.8(17) . .
C46A C47B N1 103.1(12) . .
C47A C47B N1 55.7(10) . .
C46A C47B C45A 59.9(10) . .
C47A C47B C45A 99.0(13) . .
N1 C47B C45A 43.3(6) . .
C48B C48A N1 63.4(11) . .
C48B C48A C46B 162.7(18) . .
N1 C48A C46B 101.7(13) . .
C48B C48A C45B 111.4(17) . .
N1 C48A C45B 48.2(10) . .
C46B C48A C45B 53.7(11) . .
C48A C48B C47A 123.2(17) . .
C48A C48B N1 62.9(11) . .
C47A C48B N1 60.6(11) . .
O13 C50 N2 134.5(11) . .
O13 C50 C49 115.2(10) . .
N2 C50 C49 110.3(8) . .
N3 C54 O199 117.2(13) . .
N3 C54 C53 124.1(13) . .
O199 C54 C53 118.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.114(4) .
Mn1 O2 2.138(3) 2_455
Mn1 O3 2.143(3) .
Mn1 O4 2.154(4) 2
Mn1 O5 2.166(3) .
Mn1 O6 2.253(3) 4_576
Mn2 O7 2.047(4) .
Mn2 O8 2.066(4) .
Mn2 O9 2.081(4) .
Mn2 O10 2.158(5) 2_455
Mn2 O11 2.225(5) .
Mn2 O2 2.396(4) 2_455
Mn2 C14 2.603(6) 2_455
Mn3 O13 2.034(4) .
Mn3 O12 2.034(3) 2
Mn3 O14 2.055(4) .
Mn3 O15 2.101(4) 4_576
Mn3 O6 2.455(4) 4_576
Mn3 C28 2.607(5) 4_576
S1 O18 1.425(4) .
S1 O17 1.437(3) .
S1 C8 1.754(5) .
S1 C5 1.766(5) .
S2 O19 1.420(4) .
S2 O20 1.426(4) .
S2 C19 1.751(5) .
S2 C22 1.759(5) .
S3 O21 1.423(4) .
S3 O22 1.427(5) .
S3 C36 1.760(5) .
S3 C33 1.763(5) .
N1 C45A 1.283(13) .
N1 C45B 1.30(2) .
N1 C48A 1.496(19) .
N1 C48B 1.503(16) .
N1 C47A 1.50(2) .
N1 C47B 1.675(17) .
N2 C50 1.200(11) .
N2 C52 1.382(9) .
N2 C51 1.574(11) .
N3 C54 1.203(12) .
N3 C55 1.442(13) .
N3 C56 1.507(13) .
O1 C29 1.224(6) .
O2 C14 1.257(6) .
O2 Mn1 2.138(3) 2_445
O2 Mn2 2.396(4) 2_445
O3 C15 1.255(6) .
O4 C42 1.241(6) .
O4 Mn1 2.154(4) 2_545
O5 C1 1.251(6) .
O6 C28 1.248(6) .
O6 Mn1 2.253(3) 4_675
O6 Mn3 2.455(4) 4_675
O7 C45A 1.076(12) .
O7 C45B 1.26(2) .
O8 C1 1.253(6) .
O9 C15 1.250(7) .
O10 C14 1.257(7) .
O10 Mn2 2.158(5) 2_445
O11 C43 1.421(12) .
O12 C42 1.254(6) .
O12 Mn3 2.034(3) 2_545
O13 C50 1.172(9) .
O14 C29 1.260(6) .
O15 C28 1.253(6) .
O15 Mn3 2.101(4) 4_675
O16 C44 1.382(14) .
O199 C54 1.363(14) .
C1 C2 1.494(7) .
C2 C7 1.384(7) .
C2 C3 1.393(6) .
C3 C4 1.379(7) .
C4 C5 1.377(7) .
C5 C6 1.383(6) .
C6 C7 1.369(7) .
C8 C13 1.385(7) .
C8 C9 1.392(7) .
C9 C10 1.371(7) .
C10 C11 1.381(7) .
C11 C12 1.388(7) .
C11 C14 1.479(8) .
C12 C13 1.374(7) .
C14 Mn2 2.603(6) 2_445
C15 C16 1.508(7) .
C16 C21 1.372(7) .
C16 C17 1.375(7) .
C17 C18 1.385(7) .
C18 C19 1.381(7) .
C19 C20 1.375(7) .
C20 C21 1.370(7) .
C22 C27 1.372(7) .
C22 C23 1.374(7) .
C23 C24 1.378(7) .
C24 C25 1.372(7) .
C25 C26 1.390(7) .
C25 C28 1.491(7) .
C26 C27 1.369(7) .
C28 Mn3 2.607(5) 4_675
C29 C30 1.486(7) .
C30 C35 1.364(7) .
C30 C31 1.382(7) .
C31 C32 1.365(7) .
C32 C33 1.372(7) .
C33 C34 1.353(8) .
C34 C35 1.380(8) .
C36 C41 1.375(8) .
C36 C37 1.379(7) .
C37 C38 1.385(7) .
C38 C39 1.376(7) .
C39 C40 1.383(7) .
C39 C42 1.512(7) .
C40 C41 1.382(8) .
C43 C44 1.391(15) .
C45A C45B 0.98(2) .
C45A C46A 1.63(2) .
C45A C47B 1.793(19) .
C45B C46B 1.44(2) .
C45B C48A 1.66(3) .
C46A C47B 1.42(2) .
C46B C48A 1.52(2) .
C47A C48B 1.48(2) .
C47A C47B 1.53(2) .
C48A C48B 1.35(2) .
C49 C50 1.585(13) .
C53 C54 1.487(15) .
