# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_thimnso2dmf_autored
_database_code_depnum_ccdc_archive 'CCDC 2516881'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite Claude Bernard Lyon
France
;
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_audit_creation_date             2025-12-17
_audit_creation_method           
;
Olex2 1.5-ac7-018
(compiled 2025.08.06 svn.rb7424aed for Rigaku Oxford Diffraction, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H61 F0.5 K0.5 Mn2 N2 O15 S4'
_chemical_formula_sum            'C47 H61 F0.50 K0.50 Mn2 N2 O15 S4'
_chemical_formula_weight         1161.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C94 H112 F1 K1 Mn4 N4 O30 S8 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.12620(10)
_cell_length_b                   14.96940(10)
_cell_length_c                   15.85530(10)
_cell_angle_alpha                116.2920(10)
_cell_angle_beta                 105.4000(10)
_cell_angle_gamma                98.6590(10)
_cell_volume                     2754.98(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45547
_cell_measurement_temperature    100.00(13)
_cell_measurement_theta_max      73.8720
_cell_measurement_theta_min      3.3450
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.409
_exptl_absorpt_coefficient_mu    6.040
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.134a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1210
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -2 0.0171
-1 0 2 0.0288
0 -2 1 0.0895
0 2 -1 0.0774
1 0 0 0.0125
-1 0 0 0.0258
1 -6 10 0.0568
1 6 -10 0.0546
-1 0 -1 0.0200
1 0 1 0.0210
-2 0 -7 0.0136
-2 -2 1 0.0659

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9991 0.0007 -2.0007 0.0196 0.1286 0.1762
-0.9991 -0.0007 2.0007 -0.0196 -0.1286 -0.1762
-0.0002 -1.9988 1.0009 0.0506 0.1533 -0.1314
0.0002 1.9988 -1.0009 -0.0506 -0.1533 0.1314
0.9994 0.0002 0.0000 0.1097 -0.0324 0.0325
-0.9994 -0.0002 -0.0000 -0.1097 0.0324 -0.0325
0.7895 -5.7118 9.6085 0.5349 -0.1309 -0.8347
1.0104 5.8739 -10.0480 -0.3575 0.0889 0.9297
-0.9996 0.0000 -1.0004 -0.1547 0.1129 0.0394
0.9996 -0.0000 1.0004 0.1547 -0.1129 -0.0394
-2.2579 -0.0570 -7.3912 -0.5803 0.6749 0.4559
-1.9991 -1.9993 1.0009 -0.1689 0.2181 -0.1965

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            101866
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.163
_diffrn_reflns_theta_min         3.354
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  27.00   0.50    0.43    --  -45.82  70.00   4.00  182
  2  ω    -18.00  64.00   0.50    0.43    --   47.32 -70.00-126.00  164
  3  ω    -64.00 -12.00   0.50    1.73    --  -84.52  70.00   4.00  104
  4  ω   -157.00 -95.00   0.50    1.73    --  -84.52 -70.00-126.00  124
  5  ω    116.00 173.00   0.50    1.73    --  100.54  70.00   4.00  114
  6  ω     28.00  64.00   0.50    1.73    --  100.54 -70.00-126.00   72
  7  ω    116.00 178.00   0.50    1.73    --  111.19  70.00   4.00  124
  8  ω    -41.00 -13.00   0.50    0.43    --   12.00 131.00  58.31   56
  9  ω    -24.00   7.00   0.50    0.43    --   12.00 100.00  48.52   62
 10  ω    -23.00   3.00   0.50    0.43    --   16.00 106.00-112.71   52
 11  ω    -17.00   9.00   0.50    0.43    --   16.00  96.00-118.12   52
 12  ω    -20.00   7.00   0.50    0.43    --   16.00 100.00  88.25   54
 13  ω      3.00  37.00   0.50    0.43    --   24.00  72.00-101.36   68
 14  ω     17.00  49.00   0.50    0.43    --   36.00  67.00  60.39   64
 15  ω     27.00  56.00   0.50    0.43    --   44.00  63.00-156.11   58
 16  ω     33.00  59.00   0.50    0.43    --   47.32  57.00  17.20   52
 17  ω     33.00  59.00   0.50    0.43    --   47.32  57.00  89.59   52
 18  ω     32.00  59.00   0.50    0.43    --   47.32  59.00 151.94   54
 19  ω     32.00  59.00   0.50    0.43    --   47.32  60.00-137.85   54
 20  ω    -51.00  -9.00   0.50    1.73    --  -84.52  61.00 -30.00   84
 21  ω   -154.00 -99.00   0.50    1.73    --  -84.52 -77.00 120.00  110
 22  ω    -51.00  -9.00   0.50    1.73    --  -84.52  61.00 120.00   84
 23  ω    -51.00  -9.00   0.50    1.73    --  -84.52  61.00  90.00   84
 24  ω   -154.00 -99.00   0.50    1.73    --  -84.52 -77.00   0.00  110
 25  ω     80.00 136.00   0.50    1.73    --  100.54  15.00-150.00  112
 26  ω     29.00  92.00   0.50    1.73    --  100.54 -95.00  90.00  126
 27  ω     29.00  92.00   0.50    1.73    --  100.54 -95.00  90.00  126
 28  ω     29.00  92.00   0.50    1.73    --  100.54 -95.00-180.00  126
 29  ω     29.00  92.00   0.50    1.73    --  100.54 -95.00   0.00  126
 30  ω     91.00 166.00   0.50    1.73    --  100.54  30.00  60.00  150
 31  ω     25.00  51.00   0.50    1.73    --  100.54 -61.00  60.00   52
 32  ω     29.00  92.00   0.50    1.73    --  100.54 -95.00  30.00  126
 33  ω     29.00  92.00   0.50    1.73    --  100.54 -95.00 -30.00  126
 34  ω     29.00  92.00   0.50    1.73    --  100.54 -95.00   0.00  126
 35  ω     31.00  75.00   0.50    1.73    --  100.54 -77.00  90.00   88
 36  ω     29.00  92.00   0.50    1.73    --  100.54 -95.00-120.00  126
 37  ω     29.00  92.00   0.50    1.73    --  100.54 -95.00-120.00  126
 38  ω     80.00 136.00   0.50    1.73    --  100.54  15.00 -30.00  112
 39  ω    121.00 178.00   0.50    1.73    --  111.19  77.00 -30.00  114
 40  ω     91.00 136.00   0.50    1.73    --  111.19  15.00   0.00   90
 41  ω     41.00  75.00   0.50    1.73    --  111.19 -77.00 -90.00   68
 42  ω     39.00  92.00   0.50    1.73    --  111.19 -95.00  60.00  106
 43  ω     39.00  92.00   0.50    1.73    --  111.19 -95.00 -60.00  106
 44  ω     39.00  92.00   0.50    1.73    --  111.19 -95.00-150.00  106
 45  ω     91.00 136.00   0.50    1.73    --  111.19  15.00-180.00   90
 46  ω     91.00 136.00   0.50    1.73    --  111.19  15.00 150.00   90
 47  ω     39.00  92.00   0.50    1.73    --  111.19 -95.00 150.00  106
 48  ω     91.00 136.00   0.50    1.73    --  111.19  15.00  30.00   90
 49  ω     39.00  92.00   0.50    1.73    --  111.19 -95.00 -90.00  106
 50  ω     41.00  75.00   0.50    1.73    --  111.19 -77.00   0.00   68
 51  ω     39.00  92.00   0.50    1.73    --  111.19 -95.00 120.00  106
 52  ω     91.00 136.00   0.50    1.73    --  111.19  15.00  90.00   90
 53  ω     11.00  37.00   0.50    0.43    --   32.00  72.00 122.41   52
 54  ω     16.00  42.00   0.50    0.43    --   36.00  69.00  13.19   52
 55  ω     32.00  59.00   0.50    0.43    --   47.32  60.00-178.41   54
 56  ω     33.00  59.00   0.50    0.43    --   47.32  57.00-105.49   52
 57  ω     31.00  58.00   0.50    0.43    --   47.32  61.00  55.14   54
 58  ω     32.00  59.00   0.50    0.43    --   47.32  60.00 115.00   54
 59  ω    -32.00  19.00   0.50    0.43    --   47.32 -38.00  60.00  102
 60  ω     32.00  59.00   0.50    0.43    --   47.32  59.00 -50.82   54
 61  ω     31.00  58.00   0.50    0.43    --   47.32  61.00 -88.94   54
 62  ω     33.00  59.00   0.50    0.43    --   47.32  58.00 -24.04   52
 63  ω   -157.00 -68.00   0.50    1.73    --  -80.00 -53.00 -76.20  178
 64  ω   -161.00 -71.00   0.50    1.73    --  -84.00 -55.00 -29.09  180
 65  ω   -163.00 -75.00   0.50    1.73    --  -84.52 -45.00 150.00  176
 66  ω   -160.00 -79.00   0.50    1.73    --  -84.52 -61.00 150.00  162
 67  ω   -163.00 -75.00   0.50    1.73    --  -84.52 -45.00 -60.00  176
 68  ω   -160.00 -79.00   0.50    1.73    --  -84.52 -61.00  60.00  162
 69  ω   -163.00 -75.00   0.50    1.73    --  -84.52 -45.00  90.00  176
 70  ω   -163.00 -75.00   0.50    1.73    --  -84.52 -45.00-180.00  176
 71  ω   -163.00 -75.00   0.50    1.73    --  -84.52 -45.00 120.00  176
 72  ω   -163.00 -75.00   0.50    1.73    --  -84.52 -45.00   0.00  176
 73  ω   -163.00 -75.00   0.50    1.73    --  -84.52 -45.00-120.00  176
 74  ω   -163.00 -75.00   0.50    1.73    --  -84.52 -45.00-150.00  176
 75  ω    -51.00  -9.00   0.50    1.73    --  -84.52  61.00-150.00   84
 76  ω   -165.00 -75.00   0.50    1.73    --  -88.00 -54.00  89.19  180
 77  ω   -166.00 -76.00   0.50    1.73    --  -88.00 -52.00  62.86  180
 78  ω   -165.00 -75.00   0.50    1.73    --  -88.00 -55.00  23.85  180
 79  ω   -169.00 -79.00   0.50    1.73    --  -92.00 -57.00 -13.36  180
 80  ω   -169.00 -79.00   0.50    1.73    --  -92.25 -57.00 150.43  180
 81  ω   -169.00 -79.00   0.50    1.73    --  -92.25 -54.00  40.01  180
 82  ω   -167.00 -81.00   0.50    1.73    --  -92.25 -63.00 -50.22  172
 83  ω   -170.00 -81.00   0.50    1.73    --  -92.25 -50.00  -3.81  178
 84  ω   -168.00 -79.00   0.50    1.73    --  -92.25 -60.00 -87.65  178
 85  ω   -170.00 -80.00   0.50    1.73    --  -92.25 -51.00-118.24  180
 86  ω   -169.00 -79.00   0.50    1.73    --  -92.25 -57.00 123.73  180
 87  ω   -171.00 -82.00   0.50    1.73    --  -92.25 -48.00 -43.06  178
 88  ω   -168.00 -79.00   0.50    1.73    --  -92.25 -60.00  88.10  178
 89  ω   -168.00 -79.00   0.50    1.73    --  -92.25 -61.00-178.16  178
 90  ω   -169.00 -79.00   0.50    1.73    --  -92.25 -56.00 -81.90  180
 91  ω     91.00 178.00   0.50    1.73    --  100.54  45.00-120.00  174
 92  ω     91.00 136.00   0.50    1.73    --  111.19  15.00 -90.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1097723000
_diffrn_orient_matrix_UB_12      -0.0027715000
_diffrn_orient_matrix_UB_13      0.0450027000
_diffrn_orient_matrix_UB_21      -0.0324286000
_diffrn_orient_matrix_UB_22      -0.1169848000
_diffrn_orient_matrix_UB_23      -0.0804958000
_diffrn_orient_matrix_UB_31      0.0325173000
_diffrn_orient_matrix_UB_32      0.0297854000
_diffrn_orient_matrix_UB_33      -0.0718394000
_diffrn_oxdiff_digest_hkl        
;
438cc53c21b54870cca3bbd38e3ed789c936c9
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_oxdiff_measurement_exp_name ThiMnSO2DMF.par
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10617
_reflns_number_total             11236
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.134a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 44.111a 64-bit (release 13-05-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.134a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-018 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.575
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         11236
_refine_ls_number_restraints     282
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+3.4559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 K1-O12A \\sim K1-O12B
 with sigma of 0.02
 N1A-C41A \\sim N2A-C41
 with sigma of 0.02
 N1A-C43A \\sim N2A-C42B
 with sigma of 0.02
 N1A-C42A \\sim N2A-C43B
 with sigma of 0.02
 K1-C41A \\sim K1-C41
 with sigma of 0.04
 N1A-O12A \\sim N2A-O12B
 with sigma of 0.04
 C41A-C43A \\sim C41-C42B
 with sigma of 0.04
 C41A-C42A \\sim C41-C43B
 with sigma of 0.04
 C43A-C42A \\sim C42B-C43B
 with sigma of 0.04
 K1-O12B \\sim K1-O12A
 with sigma of 0.01
 O12A-C41A \\sim O12B-C41
 with sigma of 0.01
 N1A-C41A \\sim N2A-C41 \\sim N1A-C42A \\sim N2A-C42B \\sim N1A-C43A \\sim
N2A-C43B
 with sigma of 0.01
3. Restrained planarity
 N1A, O12A, C41A, C43A, C42A
 with sigma of 0.1
 O12B, C43B, C42B, C41, N2A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1A \\sim O12A \\sim C41A \\sim C43A \\sim C42A \\sim O12B \\sim C43B \\sim
C42B \\sim C41 \\sim N2A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C42A) \\sim Ueq, Uanis(C42B) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(N2A)
\\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C43B) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(O12B) \\sim Ueq, Uanis(O12A) \\sim Ueq: with sigma
of 0.003 and sigma for terminal atoms of 0.006
5. Rigid body (RIGU) restrains
 N1A, O12A, C41A, C43A, C42A, O12B, C43B, C42B, C41, N2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O12B)=Sof(C43B)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C42B)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=Sof(C41)=Sof(H41)=Sof(N2A)=1-FVAR(1)
 Sof(N1A)=Sof(O12A)=Sof(C41A)=Sof(H41A)=Sof(C43A)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1)
 Fixed Sof: K1(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C33(H33), C23(H23), C25(H25), C35(H35), C3(H3), C15(H15), C13(H13),
 C44(H44), C41A(H41A), C41(H41)
7.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C28(H28A,H28B,
 H28C), C8(H8A,H8B,H8C), C40(H40A,H40B,H40C), C46(H46A,H46B,H46C), C39(H39A,
 H39B,H39C), C10(H10A,H10B,H10C), C47(H47A,H47B,H47C), C20(H20A,H20B,H20C),
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C45(H45A,H45B,H45C), C19(H19A,H19B,H19C),
  C43A(H43A,H43B,H43C), C42A(H42A,H42B,H42C), C43B(H43D,H43E,H43F), C42B(H42D,
 H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn2 Mn 0.91193(3) 0.33304(3) 0.91049(3) 0.01646(10) Uani 1 1 d . . . . .
Mn1 Mn 0.90349(3) 0.52733(3) 1.09111(3) 0.01677(10) Uani 1 1 d . . . . .
S3 S 1.04414(4) 0.48839(4) 0.70429(4) 0.01828(12) Uani 1 1 d . . . . .
S2 S 0.70984(4) 0.23629(4) 0.70532(4) 0.01833(13) Uani 1 1 d . . . . .
S1 S 0.69477(4) 0.58960(4) 1.03255(4) 0.01803(12) Uani 1 1 d . . . . .
S4 S 1.03050(4) 0.84189(4) 1.03377(4) 0.01705(12) Uani 1 1 d . . . . .
K1 K 0.58175(8) -0.03083(7) 0.43406(7) 0.0205(2) Uani 0.5 1 d D . P . .
F1 F 1.000000 0.500000 1.000000 0.0173(4) Uani 1 2 d S . P . .
O3 O 0.79505(12) 0.41632(13) 0.93330(13) 0.0197(3) Uani 1 1 d . . . . .
O9 O 1.07142(13) 0.62465(13) 0.93278(13) 0.0205(3) Uani 1 1 d . . . . .
O6 O 0.93793(13) 0.37748(13) 0.79770(13) 0.0205(3) Uani 1 1 d . . . . .
O10 O 1.09995(13) 0.82135(12) 1.10354(12) 0.0192(3) Uani 1 1 d . . . . .
O1 O 0.76613(13) 0.57148(13) 1.10335(13) 0.0198(3) Uani 1 1 d . . . . .
O5 O 0.62615(13) 0.14577(13) 0.62366(13) 0.0235(4) Uani 1 1 d . . . . .
O00F O 0.92458(13) 0.66215(13) 1.05983(13) 0.0207(3) Uani 1 1 d . . . . .
O11 O 1.05484(13) 0.94904(12) 1.05640(13) 0.0204(3) Uani 1 1 d . . . . .
O2 O 0.60611(13) 0.61201(13) 1.05529(13) 0.0226(4) Uani 1 1 d . . . . .
O8 O 1.07210(13) 0.48373(13) 0.62181(13) 0.0225(4) Uani 1 1 d . . . . .
O7 O 1.11531(13) 0.47076(13) 0.77546(13) 0.0206(3) Uani 1 1 d . . . . .
O4 O 0.78002(13) 0.21742(13) 0.77629(13) 0.0206(3) Uani 1 1 d . . . . .
O14 O 0.53627(17) -0.10311(17) 0.55356(17) 0.0389(5) Uani 1 1 d . . . . .
C21 C 1.04326(17) 0.66350(17) 0.87472(18) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.70699(17) 0.41037(18) 0.87463(18) 0.0179(4) Uani 1 1 d . . . . .
C11 C 0.88366(18) 0.35605(17) 0.70674(17) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.64932(18) 0.48053(18) 0.90891(18) 0.0188(5) Uani 1 1 d . . . . .
C16 C 0.77881(19) 0.28911(18) 0.65173(18) 0.0199(5) Uani 1 1 d . . . . .
C22 C 1.02483(18) 0.76311(18) 0.90958(18) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.56151(19) 0.3253(2) 0.70777(19) 0.0235(5) Uani 1 1 d . . . . .
H5 H 0.532988 0.271753 0.638304 0.028 Uiso 1 1 calc R U . . .
C12 C 0.92082(18) 0.39565(18) 0.65075(18) 0.0203(5) Uani 1 1 d . . . . .
N2 N 0.4032(2) -0.2389(2) 0.0684(2) 0.0382(6) Uani 1 1 d . . . . .
O13 O 0.5109(3) -0.1300(2) 0.2319(2) 0.0688(9) Uani 1 1 d . . . . .
C24 C 0.97711(19) 0.75002(19) 0.74379(19) 0.0219(5) Uani 1 1 d . . . . .
C6 C 0.65643(18) 0.33224(18) 0.76978(18) 0.0198(5) Uani 1 1 d . . . . .
C33 C 0.70007(19) 0.75417(19) 1.00659(19) 0.0217(5) Uani 1 1 d . . . . .
H33 H 0.629822 0.736055 0.999379 0.026 Uiso 1 1 calc R U . . .
C23 C 0.99309(18) 0.80349(18) 0.84654(18) 0.0206(5) Uani 1 1 d . . . . .
H23 H 0.981951 0.869860 0.874675 0.025 Uiso 1 1 calc R U . . .
C25 C 0.99610(19) 0.65401(19) 0.70761(18) 0.0211(5) Uani 1 1 d . . . . .
H25 H 0.986757 0.615250 0.638082 0.025 Uiso 1 1 calc R U . . .
C35 C 0.84181(19) 0.86066(19) 1.00749(19) 0.0211(5) Uani 1 1 d . . . . .
H35 H 0.871166 0.917364 1.000707 0.025 Uiso 1 1 calc R U . . .
C34 C 0.73860(19) 0.83790(19) 0.99604(19) 0.0227(5) Uani 1 1 d . . . . .
C4 C 0.5071(2) 0.3944(2) 0.7445(2) 0.0253(5) Uani 1 1 d . . . . .
C31 C 0.86703(18) 0.71612(17) 1.03974(17) 0.0181(4) Uani 1 1 d . . . . .
C3 C 0.55305(19) 0.47114(19) 0.84562(19) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.518165 0.519539 0.873494 0.027 Uiso 1 1 calc R U . . .
C27 C 0.9401(2) 0.7963(2) 0.6771(2) 0.0275(5) Uani 1 1 d . . . . .
C26 C 1.02833(18) 0.61241(18) 0.76949(18) 0.0194(5) Uani 1 1 d . . . . .
C36 C 0.90388(18) 0.80325(18) 1.02860(18) 0.0191(5) Uani 1 1 d . . . . .
C32 C 0.76116(18) 0.69531(18) 1.02753(18) 0.0193(5) Uani 1 1 d . . . . .
C15 C 0.7210(2) 0.2637(2) 0.55358(19) 0.0242(5) Uani 1 1 d . . . . .
H15 H 0.651562 0.219240 0.521884 0.029 Uiso 1 1 calc R U . . .
C13 C 0.8621(2) 0.3691(2) 0.5522(2) 0.0244(5) Uani 1 1 d . . . . .
H13 H 0.892160 0.398374 0.519554 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6732(2) 0.9038(2) 0.9742(2) 0.0282(6) Uani 1 1 d . . . . .
C7 C 0.4006(2) 0.3807(2) 0.6742(2) 0.0339(6) Uani 1 1 d . . . . .
C38 C 0.5603(2) 0.8589(3) 0.9546(3) 0.0410(8) Uani 1 1 d . . . . .
H38A H 0.520870 0.902295 0.939840 0.062 Uiso 1 1 calc R U . . .
H38B H 0.555054 0.858366 1.014794 0.062 Uiso 1 1 calc R U . . .
H38C H 0.532200 0.787148 0.896522 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7617(2) 0.3016(2) 0.5003(2) 0.0275(5) Uani 1 1 d . . . . .
C30 C 0.9194(2) 0.7209(2) 0.5663(2) 0.0332(6) Uani 1 1 d . . . . .
H30A H 0.983764 0.708213 0.559546 0.050 Uiso 1 1 calc R U . . .
H30B H 0.892668 0.751447 0.525272 0.050 Uiso 1 1 calc R U . . .
H30C H 0.868370 0.654456 0.542797 0.050 Uiso 1 1 calc R U . . .
C29 C 1.0222(3) 0.8992(2) 0.7145(2) 0.0386(7) Uani 1 1 d . . . . .
H29A H 1.034055 0.948708 0.785195 0.058 Uiso 1 1 calc R U . . .
H29B H 0.998107 0.929355 0.672266 0.058 Uiso 1 1 calc R U . . .
H29C H 1.086800 0.885324 0.709945 0.058 Uiso 1 1 calc R U . . .
N1A N 0.9545(3) 0.1129(3) 0.6095(3) 0.0484(9) Uani 0.822(5) 1 d D U P A 1
C17 C 0.6950(2) 0.2694(3) 0.3915(2) 0.0436(8) Uani 1 1 d . . . . .
C44 C 0.4855(3) -0.2106(2) 0.1502(3) 0.0408(7) Uani 1 1 d . . . . .
H44 H 0.527095 -0.255631 0.144759 0.049 Uiso 1 1 calc R U . . .
C28 C 0.8392(3) 0.8194(3) 0.6846(2) 0.0397(7) Uani 1 1 d . . . . .
H28A H 0.787883 0.755131 0.665711 0.059 Uiso 1 1 calc R U . . .
H28B H 0.812867 0.844774 0.638542 0.059 Uiso 1 1 calc R U . . .
H28C H 0.852657 0.873024 0.754400 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3589(3) 0.4696(3) 0.7260(2) 0.0432(8) Uani 1 1 d . . . . .
H8A H 0.408478 0.536739 0.749044 0.065 Uiso 1 1 calc R U . . .
H8B H 0.348473 0.468915 0.784402 0.065 Uiso 1 1 calc R U . . .
H8C H 0.292942 0.460395 0.677846 0.065 Uiso 1 1 calc R U . . .
C40 C 0.6781(2) 0.9054(3) 0.8791(3) 0.0373(7) Uani 1 1 d . . . . .
H40A H 0.652588 0.833451 0.821508 0.056 Uiso 1 1 calc R U . . .
H40B H 0.749799 0.937605 0.891377 0.056 Uiso 1 1 calc R U . . .
H40C H 0.635227 0.946043 0.863872 0.056 Uiso 1 1 calc R U . . .
C46 C 0.3805(3) -0.3324(3) -0.0280(3) 0.0413(7) Uani 1 1 d . . . . .
H46A H 0.389735 -0.312277 -0.076970 0.062 Uiso 1 1 calc R U . . .
H46B H 0.309048 -0.376048 -0.053506 0.062 Uiso 1 1 calc R U . . .
H46C H 0.427556 -0.372048 -0.018502 0.062 Uiso 1 1 calc R U . . .
C39 C 0.7179(3) 1.0156(2) 1.0656(3) 0.0423(8) Uani 1 1 d . . . . .
H39A H 0.675706 1.058267 1.053798 0.063 Uiso 1 1 calc R U . . .
H39B H 0.788889 1.045982 1.074788 0.063 Uiso 1 1 calc R U . . .
H39C H 0.717710 1.013917 1.126651 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4088(3) 0.3769(4) 0.5792(3) 0.0625(12) Uani 1 1 d . . . . .
H10A H 0.340837 0.368026 0.534313 0.094 Uiso 1 1 calc R U . . .
H10B H 0.432651 0.317812 0.544064 0.094 Uiso 1 1 calc R U . . .
H10C H 0.458029 0.442402 0.598011 0.094 Uiso 1 1 calc R U . . .
C47 C 0.6186(3) -0.0714(3) 0.6452(3) 0.0635(12) Uani 1 1 d . . . . .
H47A H 0.628094 -0.133480 0.648534 0.095 Uiso 1 1 calc R U . . .
H47B H 0.602367 -0.026481 0.703140 0.095 Uiso 1 1 calc R U . . .
H47C H 0.682295 -0.032469 0.647210 0.095 Uiso 1 1 calc R U . . .
C20 C 0.6023(3) 0.3103(4) 0.3931(4) 0.0711(13) Uani 1 1 d . . . . .
H20A H 0.567268 0.288636 0.429784 0.107 Uiso 1 1 calc R U . . .
H20B H 0.554251 0.281445 0.323358 0.107 Uiso 1 1 calc R U . . .
H20C H 0.626057 0.386955 0.427196 0.107 Uiso 1 1 calc R U . . .
C9 C 0.3256(3) 0.2783(3) 0.6462(4) 0.0658(13) Uani 1 1 d . . . . .
H9A H 0.323950 0.279772 0.708218 0.099 Uiso 1 1 calc R U . . .
H9B H 0.348353 0.219400 0.608294 0.099 Uiso 1 1 calc R U . . .
H9C H 0.256327 0.269929 0.604169 0.099 Uiso 1 1 calc R U . . .
C18 C 0.7564(3) 0.3081(5) 0.3422(3) 0.0782(17) Uani 1 1 d . . . . .
H18A H 0.781954 0.384867 0.380624 0.117 Uiso 1 1 calc R U . . .
H18B H 0.711851 0.283926 0.272287 0.117 Uiso 1 1 calc R U . . .
H18C H 0.815013 0.280432 0.341754 0.117 Uiso 1 1 calc R U . . .
C45 C 0.3342(4) -0.1761(4) 0.0707(4) 0.0713(14) Uani 1 1 d . . . . .
H45A H 0.357839 -0.114867 0.138965 0.107 Uiso 1 1 calc R U . . .
H45B H 0.264154 -0.218155 0.052773 0.107 Uiso 1 1 calc R U . . .
H45C H 0.333841 -0.152734 0.021821 0.107 Uiso 1 1 calc R U . . .
C19 C 0.6555(4) 0.1493(4) 0.3268(3) 0.0716(14) Uani 1 1 d . . . . .
H19A H 0.714228 0.121741 0.331391 0.107 Uiso 1 1 calc R U . . .
H19B H 0.618045 0.127981 0.255896 0.107 Uiso 1 1 calc R U . . .
H19C H 0.609141 0.121528 0.351715 0.107 Uiso 1 1 calc R U . . .
O12A O 0.7853(4) 0.0141(4) 0.5260(4) 0.1001(15) Uani 0.822(5) 1 d D U P A 1
C41A C 0.8627(4) 0.0592(4) 0.6013(4) 0.0616(12) Uani 0.822(5) 1 d D U P A 1
H41A H 0.859383 0.057051 0.659435 0.074 Uiso 0.822(5) 1 calc R U P A 1
C43A C 1.0379(4) 0.1601(4) 0.7028(4) 0.0675(14) Uani 0.822(5) 1 d D U P A 1
H43A H 1.015667 0.146490 0.750658 0.101 Uiso 0.822(5) 1 calc R U P A 1
H43B H 1.062045 0.235901 0.730148 0.101 Uiso 0.822(5) 1 calc R U P A 1
H43C H 1.094269 0.130935 0.692719 0.101 Uiso 0.822(5) 1 calc R U P A 1
C42A C 0.9680(6) 0.1239(6) 0.5286(5) 0.0828(17) Uani 0.822(5) 1 d D U P A 1
H42A H 0.910164 0.072728 0.465005 0.124 Uiso 0.822(5) 1 calc R U P A 1
H42B H 1.032824 0.111712 0.522801 0.124 Uiso 0.822(5) 1 calc R U P A 1
H42C H 0.970323 0.194905 0.542097 0.124 Uiso 0.822(5) 1 calc R U P A 1
O12B O 0.7863(7) 0.0366(13) 0.4766(15) 0.069(3) Uani 0.178(5) 1 d D U P A 2
C43B C 0.946(2) 0.107(2) 0.6852(17) 0.068(4) Uani 0.178(5) 1 d D U P A 2
H43D H 0.972340 0.047681 0.677268 0.102 Uiso 0.178(5) 1 calc R U P A 2
H43E H 0.876115 0.090822 0.684779 0.102 Uiso 0.178(5) 1 calc R U P A 2
H43F H 0.991392 0.169811 0.749665 0.102 Uiso 0.178(5) 1 calc R U P A 2
C42B C 1.0414(17) 0.191(2) 0.631(2) 0.088(5) Uani 0.178(5) 1 d D U P A 2
H42D H 1.095791 0.168149 0.661586 0.132 Uiso 0.178(5) 1 calc R U P A 2
H42E H 1.048341 0.262721 0.680231 0.132 Uiso 0.178(5) 1 calc R U P A 2
H42F H 1.048002 0.187858 0.570209 0.132 Uiso 0.178(5) 1 calc R U P A 2
C41 C 0.8733(10) 0.0939(14) 0.5102(15) 0.073(3) Uani 0.178(5) 1 d D U P A 2
H41 H 0.893992 0.119164 0.470469 0.088 Uiso 0.178(5) 1 calc R U P A 2
N2A N 0.9442(14) 0.1240(15) 0.6053(14) 0.067(3) Uani 0.178(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn2 Mn1 3.0953(5) . ?
Mn2 Mn1 3.0999(5) 2_767 ?
Mn2 F1 2.1891(4) . ?
Mn2 O3 2.2245(16) . ?
Mn2 O9 2.2096(17) 2_767 ?
Mn2 O6 2.2594(17) . ?
Mn2 O10 2.1969(16) 2_767 ?
Mn2 O00F 2.2144(17) 2_767 ?
Mn2 O4 2.1578(17) . ?
Mn1 F1 2.1916(4) . ?
Mn1 O3 2.2097(17) . ?
Mn1 O9 2.2350(16) 2_767 ?
Mn1 O6 2.2075(17) 2_767 ?
Mn1 O1 2.1709(17) . ?
Mn1 O00F 2.2786(17) . ?
Mn1 O7 2.1895(18) 2_767 ?
S3 O8 1.4396(18) . ?
S3 O7 1.4474(17) . ?
S3 C12 1.768(2) . ?
S3 C26 1.764(2) . ?
S2 O5 1.4355(18) . ?
S2 O4 1.4498(17) . ?
S2 C16 1.760(2) . ?
S2 C6 1.764(2) . ?
S1 O1 1.4495(17) . ?
S1 O2 1.4389(17) . ?
S1 C2 1.761(2) . ?
S1 C32 1.759(2) . ?
S4 O10 1.4479(17) . ?
S4 O11 1.4416(17) . ?
S4 C22 1.762(2) . ?
S4 C36 1.763(2) . ?
K1 K1 3.472(2) 2_656 ?
K1 O5 2.842(2) 2_656 ?
K1 O5 2.807(2) . ?
K1 O14 2.769(2) 2_656 ?
K1 O14 2.725(3) . ?
K1 O13 2.667(3) . ?
K1 H9B 2.984(9) 2_656 ?
K1 O12A 2.677(5) . ?
K1 O12B 2.703(9) . ?
O3 C1 1.304(3) . ?
O9 C21 1.301(3) . ?
O6 C11 1.304(3) . ?
O00F C31 1.305(3) . ?
O14 C47 1.420(4) . ?
C21 C22 1.435(3) . ?
C21 C26 1.431(3) . ?
C1 C2 1.432(3) . ?
C1 C6 1.427(3) . ?
C11 C16 1.432(3) . ?
C11 C12 1.427(3) . ?
C2 C3 1.403(3) . ?
C16 C15 1.393(3) . ?
C22 C23 1.394(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(3) . ?
C5 C4 1.395(4) . ?
C12 C13 1.395(3) . ?
N2 C44 1.333(5) . ?
N2 C46 1.452(4) . ?
N2 C45 1.449(4) . ?
O13 C44 1.225(4) . ?
C24 C23 1.393(3) . ?
C24 C25 1.391(3) . ?
C24 C27 1.528(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(4) . ?
C33 C32 1.403(3) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.395(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(3) . ?
C35 C36 1.395(3) . ?
C34 C37 1.535(3) . ?
C4 C3 1.379(4) . ?
C4 C7 1.537(3) . ?
C31 C36 1.432(3) . ?
C31 C32 1.423(3) . ?
C3 H3 0.9500 . ?
C27 C30 1.521(4) . ?
C27 C29 1.535(4) . ?
C27 C28 1.539(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.397(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C37 C38 1.524(4) . ?
C37 C40 1.538(4) . ?
C37 C39 1.531(4) . ?
C7 C8 1.522(4) . ?
C7 C10 1.517(5) . ?
C7 C9 1.526(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C14 C17 1.536(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
N1A C41A 1.359(5) . ?
N1A C43A 1.405(5) . ?
N1A C42A 1.421(5) . ?
C17 C20 1.528(6) . ?
C17 C18 1.519(5) . ?
C17 C19 1.535(6) . ?
C44 H44 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O12A C41A 1.203(7) . ?
C41A H41A 0.9500 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
O12B C41 1.208(11) . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C43B N2A 1.395(8) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C42B N2A 1.405(8) . ?
C41 H41 0.9500 . ?
C41 N2A 1.392(8) . ?

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
_geom_angle_publ_flag
Mn1 Mn2 Mn1 90.066(14) . 2_767 ?
F1 Mn2 Mn1 45.075(10) . . ?
F1 Mn2 Mn1 44.991(10) . 2_767 ?
F1 Mn2 O3 74.74(4) . . ?
F1 Mn2 O9 76.41(4) . 2_767 ?
F1 Mn2 O6 74.37(4) . . ?
F1 Mn2 O10 145.61(5) . 2_767 ?
F1 Mn2 O00F 75.10(4) . 2_767 ?
O3 Mn2 Mn1 109.14(5) . 2_767 ?
O3 Mn2 Mn1 45.53(4) . . ?
O3 Mn2 O6 93.03(6) . . ?
O9 Mn2 Mn1 111.06(5) 2_767 2_767 ?
O9 Mn2 Mn1 46.20(4) 2_767 . ?
O9 Mn2 O3 78.18(6) 2_767 . ?
O9 Mn2 O6 150.76(6) 2_767 . ?
O9 Mn2 O00F 92.69(6) 2_767 2_767 ?
O6 Mn2 Mn1 45.37(4) . 2_767 ?
O6 Mn2 Mn1 108.81(4) . . ?
O10 Mn2 Mn1 125.69(5) 2_767 . ?
O10 Mn2 Mn1 125.65(5) 2_767 2_767 ?
O10 Mn2 O3 125.18(6) 2_767 . ?
O10 Mn2 O9 80.84(6) 2_767 2_767 ?
O10 Mn2 O6 125.46(6) 2_767 . ?
O10 Mn2 O00F 80.62(6) 2_767 2_767 ?
O00F Mn2 Mn1 108.43(5) 2_767 . ?
O00F Mn2 Mn1 47.24(4) 2_767 2_767 ?
O00F Mn2 O3 149.76(6) 2_767 . ?
O00F Mn2 O6 80.93(6) 2_767 . ?
O4 Mn2 Mn1 124.05(5) . 2_767 ?
O4 Mn2 Mn1 125.03(5) . . ?
O4 Mn2 F1 143.34(5) . . ?
O4 Mn2 O3 80.80(6) . . ?
O4 Mn2 O9 124.76(7) . 2_767 ?
O4 Mn2 O6 80.19(6) . . ?
O4 Mn2 O10 71.04(6) . 2_767 ?
O4 Mn2 O00F 126.48(6) . 2_767 ?
Mn2 Mn1 Mn2 89.934(14) . 2_767 ?
F1 Mn1 Mn2 44.925(10) . 2_767 ?
F1 Mn1 Mn2 45.010(9) . . ?
F1 Mn1 O3 74.99(4) . . ?
F1 Mn1 O9 75.84(5) . 2_767 ?
F1 Mn1 O6 75.37(5) . 2_767 ?
F1 Mn1 O00F 73.76(4) . . ?
O3 Mn1 Mn2 45.92(4) . . ?
O3 Mn1 Mn2 109.17(5) . 2_767 ?
O3 Mn1 O9 77.96(6) . 2_767 ?
O3 Mn1 O00F 91.83(6) . . ?
O9 Mn1 Mn2 45.52(4) 2_767 . ?
O9 Mn1 Mn2 110.71(5) 2_767 2_767 ?
O9 Mn1 O00F 149.51(6) 2_767 . ?
O6 Mn1 Mn2 46.75(5) 2_767 2_767 ?
O6 Mn1 Mn2 109.18(5) 2_767 . ?
O6 Mn1 O3 150.35(6) 2_767 . ?
O6 Mn1 O9 94.06(6) 2_767 2_767 ?
O6 Mn1 O00F 80.65(6) 2_767 . ?
O1 Mn1 Mn2 126.16(5) . . ?
O1 Mn1 Mn2 122.86(5) . 2_767 ?
O1 Mn1 F1 143.17(5) . . ?
O1 Mn1 O3 81.36(6) . . ?
O1 Mn1 O9 126.29(7) . 2_767 ?
O1 Mn1 O6 124.51(6) . 2_767 ?
O1 Mn1 O00F 79.27(6) . . ?
O1 Mn1 O7 72.09(6) . 2_767 ?
O00F Mn1 Mn2 45.52(4) . 2_767 ?
O00F Mn1 Mn2 107.80(5) . . ?
O7 Mn1 Mn2 126.52(5) 2_767 2_767 ?
O7 Mn1 Mn2 124.08(5) 2_767 . ?
O7 Mn1 F1 144.74(5) 2_767 . ?
O7 Mn1 O3 124.22(7) 2_767 . ?
O7 Mn1 O9 79.90(6) 2_767 2_767 ?
O7 Mn1 O6 81.30(6) 2_767 2_767 ?
O7 Mn1 O00F 128.10(6) 2_767 . ?
O8 S3 O7 116.24(10) . . ?
O8 S3 C12 107.45(11) . . ?
O8 S3 C26 107.43(11) . . ?
O7 S3 C12 109.61(11) . . ?
O7 S3 C26 109.54(11) . . ?
C26 S3 C12 106.08(11) . . ?
O5 S2 O4 115.21(10) . . ?
O5 S2 C16 107.79(11) . . ?
O5 S2 C6 107.87(11) . . ?
O4 S2 C16 109.64(11) . . ?
O4 S2 C6 110.16(11) . . ?
C16 S2 C6 105.71(11) . . ?
O1 S1 C2 110.43(10) . . ?
O1 S1 C32 108.99(11) . . ?
O2 S1 O1 115.48(10) . . ?
O2 S1 C2 107.56(11) . . ?
O2 S1 C32 107.92(11) . . ?
C32 S1 C2 106.02(11) . . ?
O10 S4 C22 110.12(10) . . ?
O10 S4 C36 109.35(11) . . ?
O11 S4 O10 115.90(10) . . ?
O11 S4 C22 107.68(11) . . ?
O11 S4 C36 107.92(11) . . ?
C22 S4 C36 105.34(11) . . ?
K1 K1 H9B 121.9(4) 2_656 2_656 ?
O5 K1 K1 52.54(4) . 2_656 ?
O5 K1 K1 51.61(4) 2_656 2_656 ?
O5 K1 O5 104.15(5) . 2_656 ?
O5 K1 H9B 92.43(18) 2_656 2_656 ?
O5 K1 H9B 127.7(7) . 2_656 ?
O14 K1 K1 51.37(5) . 2_656 ?
O14 K1 K1 50.25(5) 2_656 2_656 ?
O14 K1 O5 72.01(6) 2_656 2_656 ?
O14 K1 O5 61.49(6) . 2_656 ?
O14 K1 O5 61.43(6) 2_656 . ?
O14 K1 O5 73.21(6) . . ?
O14 K1 O14 101.62(7) . 2_656 ?
O14 K1 H9B 164.2(3) 2_656 2_656 ?
O14 K1 H9B 72.3(5) . 2_656 ?
O13 K1 K1 121.66(9) . 2_656 ?
O13 K1 O5 76.85(8) . 2_656 ?
O13 K1 O5 151.61(9) . . ?
O13 K1 O14 127.90(8) . . ?
O13 K1 O14 93.07(10) . 2_656 ?
O13 K1 H9B 80.2(7) . 2_656 ?
O13 K1 O12A 115.35(16) . . ?
O13 K1 O12B 99.9(4) . . ?
O12A K1 K1 122.98(14) . 2_656 ?
O12A K1 O5 151.31(16) . 2_656 ?
O12A K1 O5 77.59(12) . . ?
O12A K1 O14 129.48(13) . 2_656 ?
O12A K1 O14 92.72(17) . . ?
O12A K1 H9B 66.1(4) . 2_656 ?
O12B K1 O5 84.6(4) . . ?
O12B K1 O14 113.7(4) . . ?
O12B K1 O14 120.7(4) . 2_656 ?
Mn2 F1 Mn2 180.0 . 2_767 ?
Mn2 F1 Mn1 90.086(13) 2_767 . ?
Mn2 F1 Mn1 89.915(13) . . ?
Mn2 F1 Mn1 90.084(13) . 2_767 ?
Mn2 F1 Mn1 89.915(13) 2_767 2_767 ?
Mn1 F1 Mn1 180.00(2) . 2_767 ?
Mn1 O3 Mn2 88.54(6) . . ?
C1 O3 Mn2 135.19(15) . . ?
C1 O3 Mn1 135.68(15) . . ?
Mn2 O9 Mn1 88.28(6) 2_767 2_767 ?
C21 O9 Mn2 135.69(15) . 2_767 ?
C21 O9 Mn1 135.26(15) . 2_767 ?
Mn1 O6 Mn2 87.89(6) 2_767 . ?
C11 O6 Mn2 136.21(15) . . ?
C11 O6 Mn1 135.90(15) . 2_767 ?
S4 O10 Mn2 125.41(10) . 2_767 ?
S1 O1 Mn1 126.59(10) . . ?
S2 O5 K1 142.80(11) . 2_656 ?
S2 O5 K1 141.14(11) . . ?
K1 O5 K1 75.85(5) . 2_656 ?
Mn2 O00F Mn1 87.24(6) 2_767 . ?
C31 O00F Mn2 136.68(15) . 2_767 ?
C31 O00F Mn1 135.96(15) . . ?
S3 O7 Mn1 125.62(10) . 2_767 ?
S2 O4 Mn2 126.49(10) . . ?
K1 O14 K1 78.38(7) . 2_656 ?
C47 O14 K1 115.4(2) . 2_656 ?
C47 O14 K1 115.9(2) . . ?
O9 C21 C22 123.6(2) . . ?
O9 C21 C26 123.9(2) . . ?
C26 C21 C22 112.5(2) . . ?
O3 C1 C2 123.6(2) . . ?
O3 C1 C6 123.9(2) . . ?
C6 C1 C2 112.5(2) . . ?
O6 C11 C16 123.1(2) . . ?
O6 C11 C12 124.5(2) . . ?
C12 C11 C16 112.4(2) . . ?
C1 C2 S1 123.25(18) . . ?
C3 C2 S1 113.74(18) . . ?
C3 C2 C1 123.0(2) . . ?
C11 C16 S2 122.41(18) . . ?
C15 C16 S2 114.04(19) . . ?
C15 C16 C11 123.5(2) . . ?
C21 C22 S4 123.32(18) . . ?
C23 C22 S4 113.21(17) . . ?
C23 C22 C21 123.3(2) . . ?
C6 C5 H5 119.0 . . ?
C6 C5 C4 122.0(2) . . ?
C4 C5 H5 119.0 . . ?
C11 C12 S3 121.93(18) . . ?
C13 C12 S3 114.55(19) . . ?
C13 C12 C11 123.4(2) . . ?
C44 N2 C46 121.4(3) . . ?
C44 N2 C45 121.6(3) . . ?
C45 N2 C46 117.0(3) . . ?
C44 O13 K1 149.9(3) . . ?
C23 C24 C27 120.6(2) . . ?
C25 C24 C23 116.0(2) . . ?
C25 C24 C27 123.4(2) . . ?
C1 C6 S2 122.98(18) . . ?
C5 C6 S2 113.35(18) . . ?
C5 C6 C1 123.7(2) . . ?
C34 C33 H33 118.8 . . ?
C34 C33 C32 122.3(2) . . ?
C32 C33 H33 118.8 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.4(2) . . ?
C24 C23 H23 118.8 . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.5(2) . . ?
C26 C25 H25 118.7 . . ?
C34 C35 H35 118.8 . . ?
C34 C35 C36 122.3(2) . . ?
C36 C35 H35 118.8 . . ?
C33 C34 C35 116.2(2) . . ?
C33 C34 C37 123.0(2) . . ?
C35 C34 C37 120.8(2) . . ?
C5 C4 C7 120.1(2) . . ?
C3 C4 C5 116.3(2) . . ?
C3 C4 C7 123.6(2) . . ?
O00F C31 C36 123.7(2) . . ?
O00F C31 C32 123.6(2) . . ?
C32 C31 C36 112.8(2) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
C24 C27 C29 109.5(2) . . ?
C24 C27 C28 109.2(2) . . ?
C30 C27 C24 111.6(2) . . ?
C30 C27 C29 109.4(2) . . ?
C30 C27 C28 108.3(2) . . ?
C29 C27 C28 108.8(2) . . ?
C21 C26 S3 123.22(18) . . ?
C25 C26 S3 113.47(18) . . ?
C25 C26 C21 123.3(2) . . ?
C35 C36 S4 114.54(18) . . ?
C35 C36 C31 123.2(2) . . ?
C31 C36 S4 122.17(18) . . ?
C33 C32 S1 114.44(18) . . ?
C33 C32 C31 123.2(2) . . ?
C31 C32 S1 122.34(18) . . ?
C16 C15 H15 118.9 . . ?
C16 C15 C14 122.1(2) . . ?
C14 C15 H15 118.9 . . ?
C12 C13 H13 118.8 . . ?
C14 C13 C12 122.5(2) . . ?
C14 C13 H13 118.8 . . ?
C34 C37 C40 109.1(2) . . ?
C38 C37 C34 111.9(2) . . ?
C38 C37 C40 108.0(2) . . ?
C38 C37 C39 109.8(3) . . ?
C39 C37 C34 108.4(2) . . ?
C39 C37 C40 109.7(3) . . ?
C8 C7 C4 111.7(2) . . ?
C8 C7 C9 108.1(3) . . ?
C10 C7 C4 109.5(3) . . ?
C10 C7 C8 109.2(3) . . ?
C10 C7 C9 110.0(3) . . ?
C9 C7 C4 108.2(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C15 C14 C17 119.9(2) . . ?
C13 C14 C15 116.0(2) . . ?
C13 C14 C17 124.1(3) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C41A N1A C43A 117.8(5) . . ?
C41A N1A C42A 122.6(5) . . ?
C43A N1A C42A 119.6(5) . . ?
C20 C17 C14 109.0(3) . . ?
C20 C17 C19 108.7(3) . . ?
C18 C17 C14 112.0(3) . . ?
C18 C17 C20 111.2(4) . . ?
C18 C17 C19 106.9(4) . . ?
C19 C17 C14 108.8(3) . . ?
N2 C44 H44 118.0 . . ?
O13 C44 N2 124.0(4) . . ?
O13 C44 H44 118.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C46 H46A 109.5 . . ?
N2 C46 H46B 109.5 . . ?
N2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O14 C47 H47A 109.5 . . ?
O14 C47 H47B 109.5 . . ?
O14 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C45 H45A 109.5 . . ?
N2 C45 H45B 109.5 . . ?
N2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C41A O12A K1 150.7(4) . . ?
N1A C41A H41A 117.5 . . ?
O12A C41A N1A 125.0(6) . . ?
O12A C41A H41A 117.5 . . ?
N1A C43A H43A 109.5 . . ?
N1A C43A H43B 109.5 . . ?
N1A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
N1A C42A H42A 109.5 . . ?
N1A C42A H42B 109.5 . . ?
N1A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C41 O12B K1 161.3(12) . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
N2A C43B H43D 109.5 . . ?
N2A C43B H43E 109.5 . . ?
N2A C43B H43F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
N2A C42B H42D 109.5 . . ?
N2A C42B H42E 109.5 . . ?
N2A C42B H42F 109.5 . . ?
O12B C41 H41 118.9 . . ?
O12B C41 N2A 122.2(19) . . ?
N2A C41 H41 118.9 . . ?
C43B N2A C42B 108.6(17) . . ?
C41 N2A C43B 137.3(19) . . ?
C41 N2A C42B 114.0(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn2 O3 C1 C2 -175.27(16) . . . . ?
Mn2 O3 C1 C6 5.9(4) . . . . ?
Mn2 O9 C21 C22 8.0(4) 2_767 . . . ?
Mn2 O9 C21 C26 -172.69(16) 2_767 . . . ?
Mn2 O6 C11 C16 0.5(4) . . . . ?
Mn2 O6 C11 C12 -179.49(16) . . . . ?
Mn2 O00F C31 C36 1.8(4) 2_767 . . . ?
Mn2 O00F C31 C32 -177.59(17) 2_767 . . . ?
Mn1 O3 C1 C2 -7.0(4) . . . . ?
Mn1 O3 C1 C6 174.25(17) . . . . ?
Mn1 O9 C21 C22 174.64(16) 2_767 . . . ?
Mn1 O9 C21 C26 -6.1(4) 2_767 . . . ?
Mn1 O6 C11 C16 179.94(16) 2_767 . . . ?
Mn1 O6 C11 C12 0.0(4) 2_767 . . . ?
Mn1 O00F C31 C36 176.35(16) . . . . ?
Mn1 O00F C31 C32 -3.0(4) . . . . ?
S3 C12 C13 C14 -176.7(2) . . . . ?
S2 C16 C15 C14 177.8(2) . . . . ?
S1 C2 C3 C4 176.3(2) . . . . ?
S4 C22 C23 C24 -175.8(2) . . . . ?
K1 O13 C44 N2 139.0(5) . . . . ?
K1 O12A C41A N1A -133.3(9) . . . . ?
K1 O12B C41 N2A 88(5) . . . . ?
O3 C1 C2 S1 4.8(3) . . . . ?
O3 C1 C2 C3 -177.9(2) . . . . ?
O3 C1 C6 S2 -2.4(3) . . . . ?
O3 C1 C6 C5 179.0(2) . . . . ?
O9 C21 C22 S4 -3.9(3) . . . . ?
O9 C21 C22 C23 -179.0(2) . . . . ?
O9 C21 C26 S3 1.2(3) . . . . ?
O9 C21 C26 C25 178.7(2) . . . . ?
O6 C11 C16 S2 4.6(3) . . . . ?
O6 C11 C16 C15 -178.4(2) . . . . ?
O6 C11 C12 S3 -5.2(3) . . . . ?
O6 C11 C12 C13 178.1(2) . . . . ?
O10 S4 C22 C21 27.2(2) . . . . ?
O10 S4 C22 C23 -157.35(17) . . . . ?
O10 S4 C36 C35 150.34(18) . . . . ?
O10 S4 C36 C31 -32.9(2) . . . . ?
O1 S1 C2 C1 -27.3(2) . . . . ?
O1 S1 C2 C3 155.24(18) . . . . ?
O1 S1 C32 C33 -149.55(18) . . . . ?
O1 S1 C32 C31 32.9(2) . . . . ?
O5 S2 O4 Mn2 -178.16(11) . . . . ?
O5 S2 C16 C11 -158.69(19) . . . . ?
O5 S2 C16 C15 24.0(2) . . . . ?
O5 S2 C6 C1 152.4(2) . . . . ?
O5 S2 C6 C5 -28.8(2) . . . . ?
O00F C31 C36 S4 3.8(3) . . . . ?
O00F C31 C36 C35 -179.8(2) . . . . ?
O00F C31 C32 S1 -3.0(3) . . . . ?
O00F C31 C32 C33 179.6(2) . . . . ?
O11 S4 O10 Mn2 -178.28(10) . . . 2_767 ?
O11 S4 C22 C21 154.41(19) . . . . ?
O11 S4 C22 C23 -30.1(2) . . . . ?
O11 S4 C36 C35 23.5(2) . . . . ?
O11 S4 C36 C31 -159.80(19) . . . . ?
O2 S1 O1 Mn1 176.42(11) . . . . ?
O2 S1 C2 C1 -154.1(2) . . . . ?
O2 S1 C2 C3 28.4(2) . . . . ?
O2 S1 C32 C33 -23.4(2) . . . . ?
O2 S1 C32 C31 158.98(19) . . . . ?
O8 S3 O7 Mn1 179.86(11) . . . 2_767 ?
O8 S3 C12 C11 160.03(19) . . . . ?
O8 S3 C12 C13 -23.0(2) . . . . ?
O8 S3 C26 C21 -152.95(19) . . . . ?
O8 S3 C26 C25 29.3(2) . . . . ?
O7 S3 C12 C11 32.9(2) . . . . ?
O7 S3 C12 C13 -150.11(18) . . . . ?
O7 S3 C26 C21 -25.9(2) . . . . ?
O7 S3 C26 C25 156.43(18) . . . . ?
O4 S2 O5 K1 91.61(18) . . . 2_656 ?
O4 S2 O5 K1 -80.52(18) . . . . ?
O4 S2 C16 C11 -32.6(2) . . . . ?
O4 S2 C16 C15 150.14(18) . . . . ?
O4 S2 C6 C1 25.9(2) . . . . ?
O4 S2 C6 C5 -155.37(18) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C11 C16 C15 C14 0.5(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C2 S1 O1 Mn1 54.13(15) . . . . ?
C2 S1 C32 C33 91.6(2) . . . . ?
C2 S1 C32 C31 -86.0(2) . . . . ?
C2 C1 C6 S2 178.72(17) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C16 S2 O5 K1 42.25(19) . . . . ?
C16 S2 O5 K1 -145.63(16) . . . 2_656 ?
C16 S2 O4 Mn2 60.06(15) . . . . ?
C16 S2 C6 C1 -92.5(2) . . . . ?
C16 S2 C6 C5 86.3(2) . . . . ?
C16 C11 C12 S3 174.86(17) . . . . ?
C16 C11 C12 C13 -1.9(3) . . . . ?
C16 C15 C14 C13 -2.2(4) . . . . ?
C16 C15 C14 C17 178.8(3) . . . . ?
C22 S4 O10 Mn2 -55.78(15) . . . 2_767 ?
C22 S4 C36 C35 -91.3(2) . . . . ?
C22 S4 C36 C31 85.4(2) . . . . ?
C22 C21 C26 S3 -179.48(17) . . . . ?
C22 C21 C26 C25 -2.0(3) . . . . ?
C5 C4 C3 C2 0.3(4) . . . . ?
C5 C4 C7 C8 -174.8(3) . . . . ?
C5 C4 C7 C10 -53.7(4) . . . . ?
C5 C4 C7 C9 66.3(4) . . . . ?
C12 S3 O7 Mn1 -58.11(15) . . . 2_767 ?
C12 S3 C26 C21 92.4(2) . . . . ?
C12 S3 C26 C25 -85.3(2) . . . . ?
C12 C11 C16 S2 -175.50(17) . . . . ?
C12 C11 C16 C15 1.5(3) . . . . ?
C12 C13 C14 C15 1.9(4) . . . . ?
C12 C13 C14 C17 -179.2(3) . . . . ?
C24 C25 C26 S3 178.7(2) . . . . ?
C24 C25 C26 C21 1.0(4) . . . . ?
C6 S2 O5 K1 -31.9(2) . . . 2_656 ?
C6 S2 O5 K1 155.97(15) . . . . ?
C6 S2 O4 Mn2 -55.87(15) . . . . ?
C6 S2 C16 C11 86.2(2) . . . . ?
C6 S2 C16 C15 -91.1(2) . . . . ?
C6 C1 C2 S1 -176.29(17) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C6 C5 C4 C3 0.8(4) . . . . ?
C6 C5 C4 C7 -177.5(3) . . . . ?
C33 C34 C37 C38 -6.2(4) . . . . ?
C33 C34 C37 C40 -125.6(3) . . . . ?
C33 C34 C37 C39 115.0(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C23 C24 C27 C30 -175.3(2) . . . . ?
C23 C24 C27 C29 63.6(3) . . . . ?
C23 C24 C27 C28 -55.5(3) . . . . ?
C25 C24 C23 C22 -0.8(4) . . . . ?
C25 C24 C27 C30 4.3(4) . . . . ?
C25 C24 C27 C29 -116.9(3) . . . . ?
C25 C24 C27 C28 124.0(3) . . . . ?
C35 C34 C37 C38 174.6(3) . . . . ?
C35 C34 C37 C40 55.1(3) . . . . ?
C35 C34 C37 C39 -64.2(3) . . . . ?
C34 C33 C32 S1 -177.5(2) . . . . ?
C34 C33 C32 C31 0.0(4) . . . . ?
C34 C35 C36 S4 177.0(2) . . . . ?
C34 C35 C36 C31 0.3(4) . . . . ?
C4 C5 C6 S2 -179.7(2) . . . . ?
C4 C5 C6 C1 -1.0(4) . . . . ?
C3 C4 C7 C8 7.1(4) . . . . ?
C3 C4 C7 C10 128.2(3) . . . . ?
C3 C4 C7 C9 -111.9(3) . . . . ?
C27 C24 C23 C22 178.7(2) . . . . ?
C27 C24 C25 C26 -179.0(2) . . . . ?
C26 S3 O7 Mn1 57.90(15) . . . 2_767 ?
C26 S3 C12 C11 -85.3(2) . . . . ?
C26 S3 C12 C13 91.7(2) . . . . ?
C26 C21 C22 S4 176.70(17) . . . . ?
C26 C21 C22 C23 1.7(3) . . . . ?
C36 S4 O10 Mn2 59.51(14) . . . 2_767 ?
C36 S4 C22 C21 -90.6(2) . . . . ?
C36 S4 C22 C23 84.8(2) . . . . ?
C36 C35 C34 C33 -0.1(4) . . . . ?
C36 C35 C34 C37 179.2(2) . . . . ?
C36 C31 C32 S1 177.53(17) . . . . ?
C36 C31 C32 C33 0.1(3) . . . . ?
C32 S1 O1 Mn1 -61.95(15) . . . . ?
C32 S1 C2 C1 90.7(2) . . . . ?
C32 S1 C2 C3 -86.8(2) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C32 C33 C34 C37 -179.4(2) . . . . ?
C32 C31 C36 S4 -176.77(17) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
C15 C14 C17 C20 63.1(4) . . . . ?
C15 C14 C17 C18 -173.4(4) . . . . ?
C15 C14 C17 C19 -55.4(4) . . . . ?
C13 C14 C17 C20 -115.8(4) . . . . ?
C13 C14 C17 C18 7.7(5) . . . . ?
C13 C14 C17 C19 125.8(3) . . . . ?
C7 C4 C3 C2 178.5(3) . . . . ?
C46 N2 C44 O13 176.4(3) . . . . ?
C45 N2 C44 O13 -1.5(5) . . . . ?
C43A N1A C41A O12A -179.2(5) . . . . ?
C42A N1A C41A O12A 1.8(8) . . . . ?
O12B C41 N2A C43B -1(3) . . . . ?
O12B C41 N2A C42B 180.0(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.500 211.4 41.7 ?
2 0.258 0.094 0.764 26.9 2.0 ?
3 0.742 0.906 0.236 26.9 1.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id ThiaMnSO2DMF
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.415
_oxdiff_exptl_absorpt_empirical_full_min 0.750
