#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:10:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179526 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/23/4342351.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_4342351
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 H38 Co Mn2 N3 O22 S3'
_chemical_formula_weight         1417.92
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36777
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction,2009)'
_exptl_crystal_colour            Pale_Blue
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.522
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         11289
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0792
_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)+(0.1313P)²+25.8260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2346
_reflns_number_gt                9232
_reflns_number_total             11289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5018517_si_002.cif
_cod_data_source_block           Compound_III
_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               4342351
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
Co1 Co 0.58645(4) 0.85163(4) 1.44140(4) 0.0283(2) Uani 1 1 d .
Mn1 Mn 0.46300(4) 0.83233(4) 1.24579(4) 0.0226(2) Uani 1 1 d .
Mn2 Mn 0.35591(5) 0.87452(4) 1.05371(5) 0.0272(2) Uani 1 1 d .
S1 S 0.54878(9) 0.42926(7) 1.33489(10) 0.0385(4) Uani 1 1 d .
S2 S 0.60562(7) 0.51411(6) 0.95883(8) 0.0253(3) Uani 1 1 d .
S3 S -0.05233(7) 0.72467(6) 1.23391(8) 0.0265(3) Uani 1 1 d .
N1 N 0.7498(5) 0.8766(3) 1.6486(4) 0.068(2) Uani 1 1 d .
N2 N 0.2547(4) 0.8495(3) 0.8139(4) 0.0501(14) Uiso 1 1 d .
N3 N 0.8041(7) 0.7961(7) 0.9556(8) 0.138(4) Uiso 1 1 d D
O1 O 0.8461(2) 0.3887(2) 1.1313(2) 0.0344(9) Uani 1 1 d .
O2 O 0.6568(3) 0.8707(2) 1.5426(3) 0.0487(12) Uani 1 1 d .
O3 O 0.9882(3) 0.6057(2) 0.9710(3) 0.0480(11) Uani 1 1 d .
O4 O 0.5872(2) 0.7512(2) 1.4409(2) 0.0357(9) Uani 1 1 d .
O5 O 0.4804(2) 0.7631(2) 1.1576(2) 0.0363(9) Uani 1 1 d .
O6 O 0.4998(3) 0.7578(2) 1.3319(2) 0.0452(11) Uani 1 1 d .
O7 O 0.9126(2) 0.3623(2) 1.2486(2) 0.0392(10) Uani 1 1 d .
O8 O 0.0699(2) 0.41550(19) 1.3307(2) 0.0332(9) Uani 1 1 d .
O9 O 0.3364(2) 0.80623(19) 1.2378(2) 0.0298(8) Uani 1 1 d .
O10 O 0.9499(3) 0.6035(2) 0.8441(3) 0.0465(12) Uani 1 1 d .
O11 O 0.3031(3) 0.8687(3) 0.9394(3) 0.0645(16) Uani 1 1 d .
O12 O 0.2855(2) 0.8151(2) 1.1113(2) 0.0336(9) Uani 1 1 d .
O13 O 0.4395(2) 0.8014(2) 1.0371(2) 0.0352(9) Uani 1 1 d .
O14 O 0.0577(3) 0.4556(2) 1.4447(3) 0.0538(13) Uani 1 1 d .
O15 O 0.2692(3) 0.9563(2) 1.0652(3) 0.0542(13) Uani 1 1 d .
O16 O 0.5577(3) 0.3981(2) 1.4095(3) 0.0515(13) Uani 1 1 d .
O17 O 0.4807(3) 0.4138(2) 1.2759(3) 0.0493(12) Uani 1 1 d .
O18 O 0.6134(2) 0.46554(19) 1.0191(2) 0.0338(9) Uani 1 1 d .
O19 O 0.5573(2) 0.4998(2) 0.8850(2) 0.0342(9) Uani 1 1 d .
O20 O -0.1041(2) 0.7206(2) 1.1601(2) 0.0374(9) Uani 1 1 d .
O21 O -0.0738(2) 0.76638(18) 1.2935(2) 0.0313(8) Uani 1 1 d .
O22 O 0.6777(8) 0.8238(7) 0.9765(9) 0.209(6) Uiso 1 1 d D
C1 C 0.5445(3) 0.7255(3) 1.3819(3) 0.0251(10) Uani 1 1 d .
C2 C 0.5482(3) 0.6517(3) 1.3720(3) 0.0255(10) Uani 1 1 d .
C3 C 0.5887(4) 0.6107(3) 1.4295(4) 0.0429(15) Uani 1 1 d .
H3 H 0.6161 0.6288 1.4759 0.051 Uiso 1 1 calc R
C4 C 0.5891(5) 0.5431(3) 1.4190(4) 0.0456(16) Uani 1 1 d .
H4 H 0.6159 0.5159 1.4583 0.055 Uiso 1 1 calc R
C5 C 0.5495(3) 0.5164(3) 1.3497(3) 0.0320(12) Uani 1 1 d .
C6 C 0.5122(3) 0.5563(3) 1.2900(3) 0.0309(12) Uani 1 1 d .
H6 H 0.4877 0.5381 1.2425 0.037 Uiso 1 1 calc R
C7 C 0.5118(3) 0.6243(3) 1.3017(3) 0.0283(11) Uani 1 1 d .
H7 H 0.4865 0.6515 1.2616 0.034 Uiso 1 1 calc R
C8 C 0.6372(3) 0.4150(3) 1.2963(3) 0.0334(12) Uani 1 1 d .
C9 C 0.7057(4) 0.3918(3) 1.3439(4) 0.0426(15) Uani 1 1 d .
H9 H 0.7044 0.3830 1.3968 0.051 Uiso 1 1 calc R
C10 C 0.7754(4) 0.3818(3) 1.3135(3) 0.0405(14) Uani 1 1 d .
H10 H 0.8220 0.3668 1.3456 0.049 Uiso 1 1 calc R
C11 C 0.7759(3) 0.3941(3) 1.2361(3) 0.0287(11) Uani 1 1 d .
C12 C 0.7057(3) 0.4154(3) 1.1884(3) 0.0282(11) Uani 1 1 d .
H12 H 0.7060 0.4219 1.1349 0.034 Uiso 1 1 calc R
C13 C 0.6371(3) 0.4267(3) 1.2184(3) 0.0302(11) Uani 1 1 d .
H13 H 0.5908 0.4421 1.1865 0.036 Uiso 1 1 calc R
C14 C 0.8517(3) 0.3807(3) 1.2040(3) 0.0270(11) Uani 1 1 d .
C15 C 0.4747(3) 0.7599(3) 1.0854(3) 0.0295(11) Uani 1 1 d .
C16 C 0.5095(3) 0.7003(3) 1.0526(3) 0.0248(10) Uani 1 1 d .
C17 C 0.5515(3) 0.6534(3) 1.1027(3) 0.0286(11) Uani 1 1 d .
H17 H 0.5590 0.6604 1.1568 0.034 Uiso 1 1 calc R
C18 C 0.5818(3) 0.5972(3) 1.0739(3) 0.0298(11) Uani 1 1 d .
H18 H 0.6096 0.5662 1.1079 0.036 Uiso 1 1 calc R
C19 C 0.5705(3) 0.5878(3) 0.9946(3) 0.0224(10) Uani 1 1 d .
C20 C 0.5296(3) 0.6342(3) 0.9436(3) 0.0244(10) Uani 1 1 d .
H20 H 0.5229 0.6275 0.8895 0.029 Uiso 1 1 calc R
C21 C 0.4987(3) 0.6906(3) 0.9736(3) 0.0267(11) Uani 1 1 d .
H21 H 0.4706 0.7215 0.9397 0.032 Uiso 1 1 calc R
C22 C 0.7041(3) 0.5344(2) 0.9436(3) 0.0215(10) Uani 1 1 d .
C23 C 0.7683(3) 0.5246(3) 1.0030(3) 0.0299(11) Uani 1 1 d .
H23 H 0.7605 0.5050 1.0501 0.036 Uiso 1 1 calc R
C24 C 0.8443(3) 0.5444(3) 0.9916(3) 0.0308(12) Uani 1 1 d .
H24 H 0.8884 0.5388 1.0316 0.037 Uiso 1 1 calc R
C25 C 0.8552(3) 0.5720(2) 0.9223(3) 0.0250(10) Uani 1 1 d .
C26 C 0.7894(3) 0.5801(3) 0.8627(3) 0.0301(11) Uani 1 1 d .
H26 H 0.7973 0.5983 0.8148 0.036 Uiso 1 1 calc R
C27 C 0.7130(3) 0.5617(3) 0.8734(3) 0.0289(11) Uani 1 1 d .
H27 H 0.6687 0.5677 0.8338 0.035 Uiso 1 1 calc R
C28 C 0.9365(3) 0.5949(3) 0.9109(4) 0.0348(13) Uani 1 1 d .
C29 C 0.2799(3) 0.8028(2) 1.1801(3) 0.0256(11) Uani 1 1 d .
C30 C 0.1977(3) 0.7826(2) 1.1942(3) 0.0223(10) Uani 1 1 d .
C31 C 0.1355(3) 0.7735(3) 1.1321(3) 0.0253(10) Uani 1 1 d .
H31 H 0.1457 0.7799 1.0810 0.030 Uiso 1 1 calc R
C32 C 0.0595(3) 0.7555(3) 1.1434(3) 0.0258(10) Uani 1 1 d .
H32 H 0.0185 0.7487 1.1007 0.031 Uiso 1 1 calc R
C33 C 0.0452(3) 0.7477(2) 1.2187(3) 0.0236(10) Uani 1 1 d .
C34 C 0.1060(3) 0.7571(3) 1.2815(3) 0.0259(11) Uani 1 1 d .
H34 H 0.0951 0.7521 1.3325 0.031 Uiso 1 1 calc R
C35 C 0.1828(3) 0.7738(3) 1.2699(3) 0.0281(11) Uani 1 1 d .
H35 H 0.2242 0.7791 1.3126 0.034 Uiso 1 1 calc R
C36 C -0.0370(3) 0.6440(3) 1.2723(3) 0.0259(11) Uani 1 1 d .
C37 C -0.0310(4) 0.6345(3) 1.3510(4) 0.0345(13) Uani 1 1 d .
H37 H -0.0405 0.6690 1.3840 0.041 Uiso 1 1 calc R
C38 C -0.0106(4) 0.5727(3) 1.3812(4) 0.0372(13) Uani 1 1 d .
H38 H -0.0090 0.5655 1.4349 0.045 Uiso 1 1 calc R
C39 C 0.0074(3) 0.5210(3) 1.3345(3) 0.0332(12) Uani 1 1 d .
C40 C -0.0018(3) 0.5302(3) 1.2556(3) 0.0343(12) Uani 1 1 d .
H40 H 0.0072 0.4954 1.2228 0.041 Uiso 1 1 calc R
C41 C -0.0247(3) 0.5918(3) 1.2234(3) 0.0319(12) Uani 1 1 d .
H41 H -0.0318 0.5979 1.1692 0.038 Uiso 1 1 calc R
C42 C 0.0442(4) 0.4597(3) 1.3721(4) 0.0363(13) Uani 1 1 d .
C43 C 0.2515(8) 0.9730(5) 1.1408(6) 0.090(3) Uani 1 1 d .
H43A H 0.2713 1.0170 1.1548 0.108 Uiso 1 1 calc R
H43B H 0.2788 0.9425 1.1797 0.108 Uiso 1 1 calc R
C44 C 0.1661(7) 0.9703(5) 1.1410(7) 0.090(3) Uani 1 1 d .
H44A H 0.1550 0.9817 1.1924 0.135 Uiso 1 1 calc R
H44B H 0.1468 0.9265 1.1278 0.135 Uiso 1 1 calc R
H44C H 0.1392 1.0009 1.1029 0.135 Uiso 1 1 calc R
C45 C 0.7863(6) 0.8360(6) 1.5337(8) 0.106(5) Uani 1 1 d .
H45A H 0.8375 0.8329 1.5679 0.159 Uiso 1 1 calc R
H45B H 0.7916 0.8643 1.4901 0.159 Uiso 1 1 calc R
H45C H 0.7695 0.7929 1.5145 0.159 Uiso 1 1 calc R
C46 C 0.7225(5) 0.8647(4) 1.5797(6) 0.067(3) Uani 1 1 d .
C47 C 0.8230(8) 0.8716(6) 1.6977(9) 0.163(9) Uani 1 1 d .
H47A H 0.8173 0.8871 1.7493 0.244 Uiso 1 1 calc R
H47B H 0.8627 0.8979 1.6772 0.244 Uiso 1 1 calc R
H47C H 0.8402 0.8264 1.7008 0.244 Uiso 1 1 calc R
C48 C 0.6847(8) 0.9030(5) 1.6922(5) 0.086(3) Uani 1 1 d .
H48A H 0.7078 0.9119 1.7459 0.129 Uiso 1 1 calc R
H48B H 0.6423 0.8709 1.6907 0.129 Uiso 1 1 calc R
H48C H 0.6628 0.9429 1.6675 0.129 Uiso 1 1 calc R
C49A C 0.2802(10) 0.8307(9) 0.8842(10) 0.129(5) Uiso 1 1 d .
C49B C 0.2830(7) 0.8826(6) 0.8771(7) 0.089(3) Uiso 1 1 d .
C50A C 0.2798(8) 0.7590(7) 0.9036(8) 0.106(4) Uiso 1 1 d .
C50B C 0.2963(10) 0.9595(9) 0.8687(10) 0.139(5) Uiso 1 1 d .
C51A C 0.2245(9) 0.8015(8) 0.7490(9) 0.119(4) Uiso 1 1 d .
C51B C 0.2394(12) 0.7775(10) 0.8185(12) 0.153(6) Uiso 1 1 d .
C52A C 0.2546(10) 0.9263(9) 0.7939(10) 0.137(5) Uiso 1 1 d .
C52B C 0.2311(14) 0.8789(11) 0.7341(13) 0.178(8) Uiso 1 1 d .
C53 C 0.7395(6) 0.7862(5) 0.9796(6) 0.088(3) Uiso 1 1 d D
C54 C 0.7341(8) 0.7196(6) 1.0179(8) 0.112(4) Uiso 1 1 d D
C55 C 0.8748(9) 0.7515(8) 0.9697(10) 0.151(6) Uiso 1 1 d D
C56 C 0.8112(11) 0.8613(8) 0.9186(13) 0.189(8) Uiso 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
Co Co 0.3494 0.9721 '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'
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 Co1 O2 99.49(19) 2_657 .
O1 Co1 O3 125.24(19) 2_657 4_576
O2 Co1 O3 95.1(2) . 4_576
O1 Co1 O4 112.07(17) 2_657 .
O2 Co1 O4 101.35(17) . .
O3 Co1 O4 116.19(19) 4_576 .
O5 Mn1 O6 88.25(17) . .
O5 Mn1 O7 88.70(16) . 2_657
O6 Mn1 O7 90.02(19) . 2_657
O5 Mn1 O8 97.61(16) . 2_557
O6 Mn1 O8 173.56(17) . 2_557
O7 Mn1 O8 87.48(16) 2_657 2_557
O5 Mn1 O9 92.12(15) . .
O6 Mn1 O9 92.37(17) . .
O7 Mn1 O9 177.50(17) 2_657 .
O8 Mn1 O9 90.08(15) 2_557 .
O5 Mn1 O10 174.68(18) . 4_576
O6 Mn1 O10 86.46(18) . 4_576
O7 Mn1 O10 90.70(16) 2_657 4_576
O8 Mn1 O10 87.64(17) 2_557 4_576
O9 Mn1 O10 88.70(16) . 4_576
O11 Mn2 O12 103.9(2) . .
O11 Mn2 O13 91.34(19) . .
O12 Mn2 O13 95.51(16) . .
O11 Mn2 O14 103.9(2) . 2_557
O12 Mn2 O14 150.08(16) . 2_557
O13 Mn2 O14 94.66(19) . 2_557
O11 Mn2 O15 86.6(2) . .
O12 Mn2 O15 87.94(18) . .
O13 Mn2 O15 176.33(17) . .
O14 Mn2 O15 82.9(2) 2_557 .
O11 Mn2 O8 160.4(2) . 2_557
O12 Mn2 O8 93.82(15) . 2_557
O13 Mn2 O8 95.37(16) . 2_557
O14 Mn2 O8 57.21(15) 2_557 2_557
O15 Mn2 O8 85.63(17) . 2_557
O11 Mn2 C42 131.6(2) . 2_557
O12 Mn2 C42 121.95(17) . 2_557
O13 Mn2 C42 98.54(19) . 2_557
O14 Mn2 C42 28.38(17) 2_557 2_557
O15 Mn2 C42 80.6(2) . 2_557
O8 Mn2 C42 29.09(16) 2_557 2_557
O16 S1 O17 120.0(3) . .
O16 S1 C8 107.4(3) . .
O17 S1 C8 108.7(3) . .
O16 S1 C5 108.4(3) . .
O17 S1 C5 107.7(3) . .
C8 S1 C5 103.4(3) . .
O18 S2 O19 118.8(2) . .
O18 S2 C19 109.4(2) . .
O19 S2 C19 108.3(2) . .
O18 S2 C22 107.0(2) . .
O19 S2 C22 109.1(2) . .
C19 S2 C22 103.1(2) . .
O21 S3 O20 119.4(2) . .
O21 S3 C33 107.3(2) . .
O20 S3 C33 109.3(2) . .
O21 S3 C36 108.7(2) . .
O20 S3 C36 108.1(3) . .
C33 S3 C36 102.7(2) . .
C46 N1 C47 137.5(13) . .
C46 N1 C48 111.3(8) . .
C47 N1 C48 111.2(11) . .
C49A N2 C49B 48.7(9) . .
C49A N2 C51B 71.9(11) . .
C49B N2 C51B 120.4(10) . .
C49A N2 C52B 173.0(14) . .
C49B N2 C52B 124.8(12) . .
C51B N2 C52B 114.8(12) . .
C49A N2 C51A 122.0(11) . .
C49B N2 C51A 170.8(10) . .
C51B N2 C51A 50.5(8) . .
C52B N2 C51A 64.5(10) . .
C49A N2 C52A 119.1(12) . .
C49B N2 C52A 70.3(9) . .
C51B N2 C52A 167.5(11) . .
C52B N2 C52A 54.5(10) . .
C51A N2 C52A 118.9(10) . .
C53 N3 C55 124.5(13) . .
C53 N3 C56 115.1(12) . .
C55 N3 C56 120.0(11) . .
C14 O1 Co1 129.0(4) . 2_647
C46 O2 Co1 145.4(7) . .
C28 O3 Co1 110.7(4) . 4_675
C1 O4 Co1 114.6(3) . .
C15 O5 Mn1 139.3(4) . .
C1 O6 Mn1 159.1(4) . .
C14 O7 Mn1 144.1(4) . 2_647
C42 O8 Mn1 145.5(4) . 2_547
C42 O8 Mn2 87.4(3) . 2_547
Mn1 O8 Mn2 106.93(16) 2_547 2_547
C29 O9 Mn1 131.8(3) . .
C28 O10 Mn1 151.3(4) . 4_675
C49B O11 C49A 53.6(9) . .
C49B O11 Mn2 160.3(9) . .
C49A O11 Mn2 144.7(10) . .
C29 O12 Mn2 136.4(4) . .
C15 O13 Mn2 129.6(3) . .
C42 O14 Mn2 94.4(4) . 2_547
C43 O15 Mn2 119.4(5) . .
O6 C1 O4 123.0(5) . .
O6 C1 C2 118.7(5) . .
O4 C1 C2 118.4(5) . .
C7 C2 C3 118.7(5) . .
C7 C2 C1 118.5(5) . .
C3 C2 C1 122.7(5) . .
C4 C3 C2 121.0(6) . .
C5 C4 C3 119.4(6) . .
C6 C5 C4 120.8(5) . .
C6 C5 S1 118.9(4) . .
C4 C5 S1 120.2(5) . .
C5 C6 C7 119.1(5) . .
C2 C7 C6 120.9(5) . .
C13 C8 C9 121.0(5) . .
C13 C8 S1 118.7(5) . .
C9 C8 S1 120.3(5) . .
C10 C9 C8 120.1(6) . .
C11 C10 C9 119.2(6) . .
C10 C11 C12 120.0(5) . .
C10 C11 C14 118.1(5) . .
C12 C11 C14 121.8(5) . .
C13 C12 C11 121.0(5) . .
C12 C13 C8 118.7(5) . .
O7 C14 O1 125.8(5) . .
O7 C14 C11 119.6(5) . .
O1 C14 C11 114.6(5) . .
O5 C15 O13 125.6(5) . .
O5 C15 C16 116.8(5) . .
O13 C15 C16 117.5(5) . .
C21 C16 C17 119.6(5) . .
C21 C16 C15 119.9(5) . .
C17 C16 C15 120.5(5) . .
C18 C17 C16 121.5(5) . .
C19 C18 C17 118.6(5) . .
C18 C19 C20 120.8(5) . .
C18 C19 S2 118.1(4) . .
C20 C19 S2 121.0(4) . .
C21 C20 C19 120.0(5) . .
C16 C21 C20 119.6(5) . .
C27 C22 C23 122.5(5) . .
C27 C22 S2 117.8(4) . .
C23 C22 S2 119.7(4) . .
C22 C23 C24 118.8(5) . .
C25 C24 C23 120.1(5) . .
C24 C25 C26 119.9(5) . .
C24 C25 C28 120.1(5) . .
C26 C25 C28 120.0(5) . .
C27 C26 C25 120.9(5) . .
C22 C27 C26 117.8(5) . .
O10 C28 O3 123.0(6) . .
O10 C28 C25 118.9(6) . .
O3 C28 C25 118.2(5) . .
O12 C29 O9 126.0(5) . .
O12 C29 C30 115.2(5) . .
O9 C29 C30 118.8(4) . .
C35 C30 C31 119.2(5) . .
C35 C30 C29 120.0(5) . .
C31 C30 C29 120.8(4) . .
C32 C31 C30 122.0(5) . .
C33 C32 C31 118.3(5) . .
C32 C33 C34 120.7(5) . .
C32 C33 S3 118.7(4) . .
C34 C33 S3 120.6(4) . .
C35 C34 C33 120.8(5) . .
C34 C35 C30 118.9(5) . .
C37 C36 C41 120.2(5) . .
C37 C36 S3 119.1(4) . .
C41 C36 S3 120.5(4) . .
C36 C37 C38 118.7(5) . .
C37 C38 C39 122.3(6) . .
C40 C39 C38 118.5(5) . .
C40 C39 C42 121.6(5) . .
C38 C39 C42 119.6(5) . .
C39 C40 C41 120.1(5) . .
C36 C41 C40 120.1(5) . .
O14 C42 O8 119.9(5) . .
O14 C42 C39 119.4(5) . .
O8 C42 C39 120.2(5) . .
O14 C42 Mn2 57.2(3) . 2_547
O8 C42 Mn2 63.5(3) . 2_547
C39 C42 Mn2 163.6(4) . 2_547
O15 C43 C44 110.3(10) . .
O2 C46 N1 132.1(10) . .
O2 C46 C45 115.0(9) . .
N1 C46 C45 112.9(9) . .
C49B C49A O11 57.1(12) . .
C49B C49A N2 66.9(13) . .
O11 C49A N2 124.0(16) . .
C49B C49A C50A 174(2) . .
O11 C49A C50A 116.6(14) . .
N2 C49A C50A 119.4(15) . .
C49B C49A C51B 126.8(18) . .
O11 C49A C51B 171.5(16) . .
N2 C49A C51B 60.2(10) . .
C50A C49A C51B 59.5(11) . .
C49A C49B O11 69.3(13) . .
C49A C49B N2 64.3(12) . .
O11 C49B N2 133.6(13) . .
C49A C49B C50B 174.6(17) . .
O11 C49B C50B 108.3(12) . .
N2 C49B C50B 118.0(11) . .
C49A C49B C52A 127.4(16) . .
O11 C49B C52A 163.1(13) . .
N2 C49B C52A 63.0(9) . .
C50B C49B C52A 55.3(9) . .
C49A C50A C51B 64.7(11) . .
C52A C50B C49B 65.6(11) . .
C51B C51A N2 64.0(12) . .
C51B C51A C52B 121.1(17) . .
N2 C51A C52B 57.3(10) . .
C51A C51B N2 65.5(12) . .
C51A C51B C50A 164.0(19) . .
N2 C51B C50A 103.5(13) . .
C51A C51B C49A 113.1(17) . .
N2 C51B C49A 47.9(9) . .
C50A C51B C49A 55.8(10) . .
C52B C52A C50B 162.3(18) . .
C52B C52A N2 59.0(12) . .
C50B C52A N2 105.5(13) . .
C52B C52A C49B 105.6(15) . .
C50B C52A C49B 59.1(10) . .
N2 C52A C49B 46.6(7) . .
C52A C52B N2 66.4(12) . .
C52A C52B C51A 124.6(18) . .
N2 C52B C51A 58.3(10) . .
N3 C53 O22 129.4(13) . .
N3 C53 C54 114.1(11) . .
O22 C53 C54 116.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.962(4) 2_657
Co1 O2 1.977(4) .
Co1 O3 1.992(4) 4_576
Co1 O4 2.037(4) .
Mn1 O5 2.121(4) .
Mn1 O6 2.137(4) .
Mn1 O7 2.153(4) 2_657
Mn1 O8 2.156(4) 2_557
Mn1 O9 2.164(4) .
Mn1 O10 2.172(4) 4_576
Mn2 O11 2.025(5) .
Mn2 O12 2.047(4) .
Mn2 O13 2.087(4) .
Mn2 O14 2.186(5) 2_557
Mn2 O15 2.232(5) .
Mn2 O8 2.322(4) 2_557
Mn2 C42 2.592(6) 2_557
S1 O16 1.416(5) .
S1 O17 1.433(5) .
S1 C8 1.738(6) .
S1 C5 1.786(6) .
S2 O18 1.420(4) .
S2 O19 1.421(4) .
S2 C19 1.752(5) .
S2 C22 1.756(5) .
S3 O21 1.419(4) .
S3 O20 1.420(4) .
S3 C33 1.754(5) .
S3 C36 1.768(5) .
N1 C46 1.224(11) .
N1 C47 1.375(11) .
N1 C48 1.513(14) .
N2 C49A 1.273(17) .
N2 C49B 1.300(13) .
N2 C51B 1.49(2) .
N2 C52B 1.49(2) .
N2 C51A 1.507(16) .
N2 C52A 1.594(19) .
N3 C53 1.231(8) .
N3 C55 1.478(9) .
N3 C56 1.481(9) .
O1 C14 1.249(6) .
O1 Co1 1.962(4) 2_647
O2 C46 1.184(9) .
O3 C28 1.256(8) .
O3 Co1 1.992(4) 4_675
O4 C1 1.257(6) .
O5 C15 1.231(6) .
O6 C1 1.233(7) .
O7 C14 1.231(7) .
O7 Mn1 2.153(4) 2_647
O8 C42 1.261(7) .
O8 Mn1 2.156(4) 2_547
O8 Mn2 2.322(4) 2_547
O9 C29 1.257(6) .
O10 C28 1.217(7) .
O10 Mn1 2.172(4) 4_675
O11 C49B 1.108(12) .
O11 C49A 1.235(18) .
O12 C29 1.226(6) .
O13 C15 1.260(7) .
O14 C42 1.236(7) .
O14 Mn2 2.186(5) 2_547
O15 C43 1.419(11) .
O22 C53 1.277(9) .
C1 C2 1.508(7) .
C2 C7 1.381(7) .
C2 C3 1.383(8) .
C3 C4 1.382(9) .
C4 C5 1.378(9) .
C5 C6 1.375(8) .
C6 C7 1.394(8) .
C8 C13 1.359(8) .
C8 C9 1.380(9) .
C9 C10 1.366(8) .
C10 C11 1.355(8) .
C11 C12 1.390(7) .
C11 C14 1.484(7) .
C12 C13 1.349(8) .
C15 C16 1.492(7) .
C16 C21 1.355(7) .
C16 C17 1.395(8) .
C17 C18 1.372(8) .
C18 C19 1.359(7) .
C19 C20 1.391(7) .
C20 C21 1.387(7) .
C22 C27 1.359(7) .
C22 C23 1.372(7) .
C23 C24 1.376(7) .
C24 C25 1.355(7) .
C25 C26 1.388(7) .
C25 C28 1.478(7) .
C26 C27 1.371(8) .
C29 C30 1.491(7) .
C30 C35 1.376(7) .
C30 C31 1.378(7) .
C31 C32 1.366(7) .
C32 C33 1.363(7) .
C33 C34 1.374(7) .
C34 C35 1.372(7) .
C36 C37 1.355(8) .
C36 C41 1.386(8) .
C37 C38 1.379(8) .
C38 C39 1.383(8) .
C39 C40 1.353(8) .
C39 C42 1.489(8) .
C40 C41 1.395(8) .
C42 Mn2 2.592(6) 2_547
C43 C44 1.428(15) .
C45 C46 1.540(14) .
C49A C49B 1.062(18) .
C49A C50A 1.49(2) .
C49A C51B 1.63(2) .
C49B C50B 1.59(2) .
C49B C52A 1.68(2) .
C50A C51B 1.56(2) .
C50B C52A 1.52(2) .
C51A C51B 1.28(2) .
C51A C52B 1.60(2) .
C52A C52B 1.42(2) .
C53 C54 1.513(9) .
