#------------------------------------------------------------------------------
#$Date: 2016-06-11 05:10:07 +0300 (Sat, 11 Jun 2016) $
#$Revision: 183353 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/17/2241716.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2241716
loop_
_publ_author_name
'Glatz, Mathias'
'Schroffenegger, Martina'
'Weil, Matthias'
'Kirchner, Karl'
_publ_section_title
;
 Crystal structure of hexakis(dimethyl sulfoxide-\k<i>O</i>)manganese(II)
 diiodide
;
_journal_coeditor_code           SU5305
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              904
_journal_page_last               906
_journal_paper_doi               10.1107/S2056989016008896
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mn (C2 H6 O S)6] I2'
_chemical_formula_moiety         'C12 H36 Mn O6 S6 2+, 2(I -)'
_chemical_formula_sum            'C12 H36 I2 Mn O6 S6'
_chemical_formula_weight         777.51
_chemical_name_systematic
;
Hexakis(dimethyl sulfoxide-\k<i>O</i>)manganese(II)
diiodide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.577(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0996(14)
_cell_length_b                   24.511(3)
_cell_length_c                   11.2999(13)
_cell_measurement_reflns_used    9642
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.342
_cell_measurement_theta_min      2.185
_cell_volume                     2914.6(6)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.874
_diffrn_reflns_theta_min         1.662
_exptl_absorpt_coefficient_mu    3.023
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.110
_refine_diff_density_min         -1.514
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.10(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0441
_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/[\s^2^(Fo^2^)+(0.0202P)^2^+8.7709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                4279
_reflns_number_total             4935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5305sup1.cif
_cod_data_source_block           I
_cod_database_code               2241716
_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.
;
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.864
_shelx_hkl_file
;
  -2   0   2 1627.60 19.7727  -2
   2   0   0 1627.60 19.7727   1
  -4   0   4 594.514 13.2735  -2
   4   0   0 594.514 13.2735   1
   6   0   0 2371.20 23.6913   1
  -8   0   7 44.1371 9.01825  -2
   8   0   0 44.1371 9.01825   1
 -10   0   9 83.7439 9.67616  -2
  10   0   0 83.7439 9.67616   1
 -12   0  11 56.4208 10.3803  -2
  12   0   0 56.4208 10.3803   1
 -14   0  13 158.699 14.9477  -2
  14   0   0 158.699 14.9477   1
  -1   1   1 254.111 2.63359  -2
   1   1   0 254.111 2.63359   1
  -3   1   3 5990.31 66.3287  -2
   3   1   0 5990.31 66.3287   1
  -5   1   5 437.885 15.3678  -2
   5   1   0 437.885 15.3678   1
  -7   1   6 471.572 23.0505  -2
   7   1   0 471.572 23.0505   1
  -9   1   8 114.296 5.65457  -2
   9   1   0 114.296 5.65457   1
 -11   1  10 74.9177 7.33799  -2
  11   1   0 74.9177 7.33799   1
 -13   1  12 64.1591 7.06261  -2
  13   1   0 64.1591 7.06261   1
 -15   1  14 72.6456 21.1072  -2
  15   1   0 72.6456 21.1072   1
   0   2   0 2.81860 0.21534  -2
   0   2   0 2.81860 0.21534   1
  -2   2   2 288.673 3.74515  -2
   2   2   0 288.673 3.74515   1
  -4   2   4 137.469 7.20091  -2
   4   2   0 137.469 7.20091   1
   6   2   0 34.1303 1.79637   1
  -8   2   7 455.441 8.96454  -2
   8   2   0 455.441 8.96454   1
 -10   2   9 411.697 8.30448  -2
  10   2   0 411.697 8.30448   1
 -12   2  11 35.1978 6.92682  -2
  12   2   0 35.1978 6.92682   1
 -14   2  13 72.2687 10.5811  -2
  14   2   0 72.2687 10.5811   1
  -1   3   1 42.4687 1.09383  -2
   1   3   0 42.4687 1.09383   1
  -3   3   3 903.477 9.75655  -2
   3   3   0 903.477 9.75655   1
  -5   3   5 535.931 23.3234  -2
   5   3   0 535.931 23.3234   1
   7   3   0 144.764 3.60974   1
  -9   3   8 375.585 7.09736  -2
   9   3   0 375.585 7.09736   1
 -11   3  10 79.5703 7.44377  -2
  11   3   0 79.5703 7.44377   1
 -13   3  12 160.274 7.96878  -2
  13   3   0 160.274 7.96878   1
 -15   3  14 57.2330 15.9396  -2
  15   3   0 57.2330 15.9396   1
   0   4   0 6925.85 57.9412  -2
   0   4   0 6925.85 57.9412   1
  -2   4   2 809.127 5.59953  -2
   2   4   0 809.127 5.59953   1
  -4   4   4 296.327 6.15673  -2
   4   4   0 296.327 6.15673   1
   6   4   0 1273.96 11.1038   1
  -8   4   7 23.0066 7.65552  -2
   8   4   0 23.0066 7.65552   1
 -10   4   9 98.3157 6.79127  -2
  10   4   0 98.3157 6.79127   1
 -12   4  11 233.611 8.93187  -2
  12   4   0 233.611 8.93187   1
 -14   4  13 22.7378 10.8919  -2
  14   4   0 22.7378 10.8919   1
  -1   5   1 768.266 4.47424  -2
   1   5   0 768.266 4.47424   1
  -3   5   3 3404.30 24.7767  -2
   3   5   0 3404.30 24.7767   1
  -5   5   5 678.515 16.3175  -2
   5   5   0 678.515 16.3175   1
   7   5   0 16.1219 2.07198   1
  -9   5   8 117.350 6.07972  -2
   9   5   0 117.350 6.07972   1
 -11   5  10 160.269 8.07232  -2
  11   5   0 160.269 8.07232   1
 -13   5  12 83.0386 7.16387  -2
  13   5   0 83.0386 7.16387   1
 -15   5  14 27.8316 15.6337  -2
  15   5   0 27.8316 15.6337   1
   0   6   0 4.75616 0.56501  -2
   0   6   0 4.75616 0.56501   1
  -2   6   2 687.035 4.98078  -2
   2   6   0 687.035 4.98078   1
  -4   6   4 292.800 5.14657  -2
   4   6   0 292.800 5.14657   1
  -6   6   6 13.0478 16.4329  -2
   6   6   0 13.0478 16.4329   1
  -8   6   7 660.846 11.9815  -2
   8   6   0 660.846 11.9815   1
 -10   6   9 326.839 8.00211  -2
  10   6   0 326.839 8.00211   1
 -12   6  11 92.1463 7.59530  -2
  12   6   0 92.1463 7.59530   1
 -14   6  13 4.84851 10.8011  -2
  14   6   0 4.84851 10.8011   1
  -1   7   1 119.622 1.40550  -2
   1   7   0 119.622 1.40550   1
  -3   7   3 1349.61 9.55228  -2
   3   7   0 1349.61 9.55228   1
  -5   7   5 113.708 8.92611  -2
   5   7   0 113.708 8.92611   1
   7   7   0 331.205 5.32884   1
  -9   7   8 396.108 7.89384  -2
   9   7   0 396.108 7.89384   1
 -11   7  10 105.188 7.57061  -2
  11   7   0 105.188 7.57061   1
 -13   7  12 113.938 7.78383  -2
  13   7   0 113.938 7.78383   1
 -15   7  14 104.955 18.3567  -2
  15   7   0 104.955 18.3567   1
   0   8   0 265.750 2.88973  -2
   0   8   0 265.750 2.88973   1
  -2   8   2 348.860 3.05863  -2
   2   8   0 348.860 3.05863   1
  -4   8   4 140.178 3.89522  -2
   4   8   0 140.178 3.89522   1
  -6   8   6 1242.95 28.9035  -2
   6   8   0 1242.95 28.9035   1
  -8   8   7 110.427 7.18879  -2
   8   8   0 110.427 7.18879   1
 -10   8   9 148.313 8.08850  -2
  10   8   0 148.313 8.08850   1
 -12   8  11 289.497 9.94435  -2
  12   8   0 289.497 9.94435   1
 -14   8  13 1.61557 11.2856  -2
  14   8   0 1.61557 11.2856   1
  -1   9   1 716.565 4.92823  -2
   1   9   0 716.565 4.92823   1
  -3   9   3 2568.90 17.6241  -2
   3   9   0 2568.90 17.6241   1
  -5   9   5 463.609 9.16400  -2
   5   9   0 463.609 9.16400   1
   7   9   0 56.5679 3.05867   1
  -9   9   8 536.384 9.62779  -2
   9   9   0 536.384 9.62779   1
 -11   9  10 221.466 8.40451  -2
  11   9   0 221.466 8.40451   1
 -13   9  12 188.099 8.86783  -2
  13   9   0 188.099 8.86783   1
 -15   9  14 28.2061 30.5652  -2
  15   9   0 28.2061 30.5652   1
   0  10   0 9.12970 0.85154  -2
   0  10   0 9.12970 0.85154   1
  -2  10   2 616.439 4.91622  -2
   2  10   0 616.439 4.91622   1
  -4  10   4 746.667 6.95999  -2
   4  10   0 746.667 6.95999   1
  -6  10   6 91.5711 12.2470  -2
   6  10   0 91.5711 12.2470   1
  -8  10   7 541.658 12.6323  -2
   8  10   0 541.658 12.6323   1
 -10  10   9 420.284 9.19474  -2
  10  10   0 420.284 9.19474   1
 -12  10  11 78.7648 8.42099  -2
  12  10   0 78.7648 8.42099   1
 -14  10  13 3.92867 10.4746  -2
  14  10   0 3.92867 10.4746   1
  -1  11   1 493.569 4.19605  -2
   1  11   0 493.569 4.19605   1
  -3  11   3 2046.56 14.0425  -2
   3  11   0 2046.56 14.0425   1
  -5  11   5 130.710 4.72480  -2
   5  11   0 130.710 4.72480   1
  -7  11   6 1033.59 33.3216  -2
   7  11   0 1033.59 33.3216   1
  -9  11   8 417.484 8.91426  -2
   9  11   0 417.484 8.91426   1
 -11  11  10 25.8026 7.76365  -2
  11  11   0 25.8026 7.76365   1
 -13  11  12 64.5976 7.32877  -2
  13  11   0 64.5976 7.32877   1
   0  12   0 2567.36 22.3867  -2
   0  12   0 2567.36 22.3867   1
  -2  12   2 74.6373 1.73431  -2
   2  12   0 74.6373 1.73431   1
  -4  12   4 475.994 5.31305  -2
   4  12   0 475.994 5.31305   1
  -6  12   6 1091.10 26.8295  -2
   6  12   0 1091.10 26.8295   1
  -8  12   7 98.4640 8.28604  -2
   8  12   0 98.4640 8.28604   1
 -10  12   9 195.932 8.25342  -2
  10  12   0 195.932 8.25342   1
 -12  12  11 201.997 9.49103  -2
  12  12   0 201.997 9.49103   1
 -14  12  13 -1.2341 14.1203  -2
  14  12   0 -1.2341 14.1203   1
  -1  13   1 232.110 2.79575  -2
   1  13   0 232.110 2.79575   1
  -3  13   3 1475.94 10.4315  -2
   3  13   0 1475.94 10.4315   1
  -5  13   5 350.646 5.98087  -2
   5  13   0 350.646 5.98087   1
  -7  13   6 337.539 14.6207  -2
   7  13   0 337.539 14.6207   1
  -9  13   8 391.994 9.23481  -2
   9  13   0 391.994 9.23481   1
 -11  13  10 73.1550 8.83141  -2
  11  13   0 73.1550 8.83141   1
 -13  13  12 39.8390 7.17626  -2
  13  13   0 39.8390 7.17626   1
   0  14   0 123.461 2.86405  -2
   0  14   0 123.461 2.86405   1
  -2  14   2 347.516 3.75353  -2
   2  14   0 347.516 3.75353   1
  -4  14   4 282.255 4.60662  -2
   4  14   0 282.255 4.60662   1
  -6  14   6 93.7482 17.2904  -2
   6  14   0 93.7482 17.2904   1
  -8  14   7 394.529 10.0744  -2
   8  14   0 394.529 10.0744   1
 -10  14   9 133.906 8.34672  -2
  10  14   0 133.906 8.34672   1
 -12  14  11 84.9543 7.63244  -2
  12  14   0 84.9543 7.63244   1
 -14  14  13 272.567 54.9198  -2
  14  14   0 272.567 54.9198   1
  -1  15   1 344.724 3.52346  -2
   1  15   0 344.724 3.52346   1
  -3  15   3 1184.20 8.61065  -2
   3  15   0 1184.20 8.61065   1
  -5  15   5 264.420 5.70825  -2
   5  15   0 264.420 5.70825   1
  -7  15   6 294.266 20.9372  -2
   7  15   0 294.266 20.9372   1
  -9  15   8 328.759 8.86210  -2
   9  15   0 328.759 8.86210   1
 -11  15  10 36.0376 8.36114  -2
  11  15   0 36.0376 8.36114   1
 -13  15  12 72.2145 8.30070  -2
  13  15   0 72.2145 8.30070   1
   0  16   0 953.513 11.2292  -2
   0  16   0 953.513 11.2292   1
  -2  16   2 43.1401 2.23020  -2
   2  16   0 43.1401 2.23020   1
  -4  16   4 206.203 3.98054  -2
   4  16   0 206.203 3.98054   1
  -6  16   6 926.697 34.9799  -2
   6  16   0 926.697 34.9799   1
  -8  16   7 150.360 7.78590  -2
   8  16   0 150.360 7.78590   1
 -10  16   9 185.181 8.75974  -2
  10  16   0 185.181 8.75974   1
 -12  16  11 208.511 9.50461  -2
  12  16   0 208.511 9.50461   1
  -1  17   1 248.003 3.03924  -2
   1  17   0 248.003 3.03924   1
  -3  17   3 172.816 3.29469  -2
   3  17   0 172.816 3.29469   1
  -5  17   5 182.186 5.83670  -2
   5  17   0 182.186 5.83670   1
  -7  17   6 71.1924 11.0196  -2
   7  17   0 71.1924 11.0196   1
  -9  17   8 286.805 9.36194  -2
   9  17   0 286.805 9.36194   1
 -11  17  10 98.6009 9.79183  -2
  11  17   0 98.6009 9.79183   1
 -13  17  12 35.4292 8.43428  -2
  13  17   0 35.4292 8.43428   1
   0  18   0 28.0188 1.76669  -2
   0  18   0 28.0188 1.76669   1
  -2  18   2 331.480 4.25194  -2
   2  18   0 331.480 4.25194   1
  -4  18   4 188.716 4.76275  -2
   4  18   0 188.716 4.76275   1
  -6  18   6 142.690 16.2865  -2
   6  18   0 142.690 16.2865   1
  -8  18   7 215.071 9.45088  -2
   8  18   0 215.071 9.45088   1
 -10  18   9 51.9533 8.81547  -2
  10  18   0 51.9533 8.81547   1
 -12  18  11 67.7466 8.21478  -2
  12  18   0 67.7466 8.21478   1
  -1  19   1 223.402 3.37712  -2
   1  19   0 223.402 3.37712   1
  -3  19   3 672.315 7.59910  -2
   3  19   0 672.315 7.59910   1
  -5  19   5 276.569 7.06775  -2
   5  19   0 276.569 7.06775   1
  -7  19   6 220.565 52.9711  -2
   7  19   0 220.565 52.9711   1
  -9  19   8 165.052 9.33376  -2
   9  19   0 165.052 9.33376   1
 -11  19  10 62.5851 9.57460  -2
  11  19   0 62.5851 9.57460   1
 -13  19  12 23.0260 12.3417  -2
  13  19   0 23.0260 12.3417   1
   0  20   0 1093.03 14.4948  -2
   0  20   0 1093.03 14.4948   1
  -2  20   2 193.953 4.72613  -2
   2  20   0 193.953 4.72613   1
  -4  20   4 125.428 5.09411  -2
   4  20   0 125.428 5.09411   1
  -6  20   6 871.285 26.1543  -2
   6  20   0 871.285 26.1543   1
  -8  20   7 83.5214 8.78650  -2
   8  20   0 83.5214 8.78650   1
 -10  20   9 20.2844 8.92770  -2
  10  20   0 20.2844 8.92770   1
 -12  20  11 42.7249 8.66895  -2
  12  20   0 42.7249 8.66895   1
  -1  21   1 362.215 5.49500  -2
   1  21   0 362.215 5.49500   1
  -3  21   3 133.493 5.21696  -2
   3  21   0 133.493 5.21696   1
  -5  21   5 122.167 7.38415  -2
   5  21   0 122.167 7.38415   1
  -7  21   6 89.8781 15.3773  -2
   7  21   0 89.8781 15.3773   1
  -9  21   8 93.2488 9.11199  -2
   9  21   0 93.2488 9.11199   1
 -11  21  10 154.619 10.3534  -2
  11  21   0 154.619 10.3534   1
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  12   0   4 66.8760 15.3014  -2
 -12   0  15 66.8760 15.3014   1
  10   0   6 76.3815 15.6452  -2
 -10   0  15 76.3815 15.6452   1
   8   0   8 33.8104 17.6793  -2
  -8   0  15 33.8104 17.6793   1
  -6   0  15 5.56901 7.98350   1
   4   0  11 1.83014 17.2883  -2
  -4   0  15 1.83014 17.2883   1
  13   1   3 83.7600 10.2612  -2
 -13   1  15 83.7600 10.2612   1
  11   1   5 22.2951 11.2611  -2
 -11   1  15 22.2951 11.2611   1
   9   1   7 18.1643 10.9739  -2
  -9   1  15 18.1643 10.9739   1
   7   1   9 97.2194 13.0731  -2
  -7   1  15 97.2194 13.0731   1
   5   1  10 45.5139 12.6961  -2
  -5   1  15 45.5139 12.6961   1
   3   1  12 12.1692 10.8811  -2
  -3   1  15 12.1692 10.8811   1
  12   2   4 46.8082 10.5313  -2
 -12   2  15 46.8082 10.5313   1
  10   2   6 59.9114 11.3576  -2
 -10   2  15 59.9114 11.3576   1
   8   2   8 34.5904 12.4419  -2
  -8   2  15 34.5904 12.4419   1
  -6   2  15 2.38988 5.51935   1
   4   2  11 233.533 12.9762  -2
  -4   2  15 233.533 12.9762   1
   2   2  13 -55.681 41.7396  -2
  -2   2  15 -55.681 41.7396   1
  13   3   3 30.0611 9.88496  -2
 -13   3  15 30.0611 9.88496   1
  11   3   5 57.5162 10.5853  -2
 -11   3  15 57.5162 10.5853   1
   9   3   7 100.344 12.1678  -2
  -9   3  15 100.344 12.1678   1
   7   3   9 65.0905 13.2128  -2
  -7   3  15 65.0905 13.2128   1
   5   3  10 35.5964 12.4473  -2
  -5   3  15 35.5964 12.4473   1
   3   3  12 17.8001 11.0940  -2
  -3   3  15 17.8001 11.0940   1
  14   4   2 41.4604 26.8200  -2
 -14   4  15 41.4604 26.8200   1
  12   4   4 28.6002 9.21851  -2
 -12   4  15 28.6002 9.21851   1
  10   4   6 67.9994 10.2964  -2
 -10   4  15 67.9994 10.2964   1
   8   4   8 42.2177 12.4897  -2
  -8   4  15 42.2177 12.4897   1
  -6   4  15 6.17358 5.14310   1
   4   4  11 -10.331 10.9247  -2
  -4   4  15 -10.331 10.9247   1
   2   4  13 -58.539 40.8522  -2
  -2   4  15 -58.539 40.8522   1
  13   5   3 87.5991 10.1533  -2
 -13   5  15 87.5991 10.1533   1
  11   5   5 32.4536 9.02106  -2
 -11   5  15 32.4536 9.02106   1
   9   5   7 27.4059 10.5262  -2
  -9   5  15 27.4059 10.5262   1
   7   5   9 94.8082 13.5605  -2
  -7   5  15 94.8082 13.5605   1
   5   5  10 4.59729 12.8151  -2
  -5   5  15 4.59729 12.8151   1
   3   5  12 12.6435 11.6518  -2
  -3   5  15 12.6435 11.6518   1
  14   6   2 -7.0355 18.4290  -2
 -14   6  15 -7.0355 18.4290   1
  12   6   4 14.0017 8.28657  -2
 -12   6  15 14.0017 8.28657   1
  10   6   6 135.628 10.1482  -2
 -10   6  15 135.628 10.1482   1
   8   6   8 0.31914 10.8814  -2
  -8   6  15 0.31914 10.8814   1
   6   6   9 -0.9667 24.1754  -2
  -6   6  15 -0.9667 24.1754   1
   4   6  11 106.725 11.9734  -2
  -4   6  15 106.725 11.9734   1
  13   7   3 66.8631 10.4701  -2
 -13   7  15 66.8631 10.4701   1
  11   7   5 58.7527 9.08379  -2
 -11   7  15 58.7527 9.08379   1
   9   7   7 50.0719 9.87525  -2
  -9   7  15 50.0719 9.87525   1
   7   7   9 79.2011 13.1897  -2
  -7   7  15 79.2011 13.1897   1
   5   7  10 25.3346 11.5032  -2
  -5   7  15 25.3346 11.5032   1
  12   8   4 40.4523 10.1802  -2
 -12   8  15 40.4523 10.1802   1
  10   8   6 43.3192 9.92010  -2
 -10   8  15 43.3192 9.92010   1
   8   8   8 56.9969 10.5496  -2
  -8   8  15 56.9969 10.5496   1
   6   8   9 17.0852 18.4262  -2
  -6   8  15 17.0852 18.4262   1
   4   8  11 23.2784 11.2978  -2
  -4   8  15 23.2784 11.2978   1
  13   9   3 66.5529 10.2254  -2
 -13   9  15 66.5529 10.2254   1
  11   9   5 46.4767 8.94308  -2
 -11   9  15 46.4767 8.94308   1
   9   9   7 1.00179 9.72048  -2
  -9   9  15 1.00179 9.72048   1
   7   9   9 108.971 15.4074  -2
  -7   9  15 108.971 15.4074   1
   5   9  10 37.2379 10.9019  -2
  -5   9  15 37.2379 10.9019   1
   3   9  12 -2.2212 28.7560  -2
  -3   9  15 -2.2212 28.7560   1
  12  10   4 10.9911 11.2163  -2
 -12  10  15 10.9911 11.2163   1
  10  10   6 64.3644 9.72379  -2
 -10  10  15 64.3644 9.72379   1
   8  10   8 -6.0955 10.6081  -2
  -8  10  15 -6.0955 10.6081   1
   6  10   9 4.96079 18.7651  -2
  -6  10  15 4.96079 18.7651   1
   4  10  11 97.4166 11.6325  -2
  -4  10  15 97.4166 11.6325   1
  11  11   5 21.6142 11.6477  -2
 -11  11  15 21.6142 11.6477   1
   9  11   7 11.0196 9.88338  -2
  -9  11  15 11.0196 9.88338   1
   7  11   9 47.0482 15.2762  -2
  -7  11  15 47.0482 15.2762   1
   5  11  10 42.5934 11.4595  -2
  -5  11  15 42.5934 11.4595   1
   3  11  12 32.5770 21.3074  -2
  -3  11  15 32.5770 21.3074   1
  12  12   4 17.6490 16.9023  -2
 -12  12  15 17.6490 16.9023   1
  10  12   6 31.9105 11.5299  -2
 -10  12  15 31.9105 11.5299   1
   8  12   8 83.8764 11.4169  -2
  -8  12  15 83.8764 11.4169   1
   6  12   9 30.7968 19.4579  -2
  -6  12  15 30.7968 19.4579   1
   4  12  11 -2.5947 17.2776  -2
  -4  12  15 -2.5947 17.2776   1
  11  13   5 4.99192 16.3177  -2
 -11  13  15 4.99192 16.3177   1
   9  13   7 21.6125 13.8768  -2
  -9  13  15 21.6125 13.8768   1
   7  13   9 116.052 33.3227  -2
  -7  13  15 116.052 33.3227   1
   5  13  10 24.2041 12.1662  -2
  -5  13  15 24.2041 12.1662   1
  10  14   6 66.6834 21.0176  -2
 -10  14  15 66.6834 21.0176   1
   8  14   8 27.9097 30.1552  -2
  -8  14  15 27.9097 30.1552   1
   6  14   9 28.9859 19.7182  -2
  -6  14  15 28.9859 19.7182   1
  -9  15  15 5.86846 4.88624   1
  -7  15  15 29.4863 6.07444   1
  -8  16  15 8.98399 5.74029   1
  -6   0  16 35.6868 14.1414   1
   4   0  12 70.2493 44.0577  -2
  -4   0  16 70.2493 44.0577   1
   9   1   8 47.8059 45.2179  -2
  -9   1  16 47.8059 45.2179   1
   5   1  11 17.9382 32.6940  -2
  -5   1  16 17.9382 32.6940   1
  10   2   7 40.4587 40.5002  -2
 -10   2  16 40.4587 40.5002   1
  -6   2  16 4.19626 10.5540   1
   9   3   8 42.5399 45.1877  -2
  -9   3  16 42.5399 45.1877   1
   5   3  11 2.10686 33.0089  -2
  -5   3  16 2.10686 33.0089   1
  10   4   7 11.2015 39.9325  -2
 -10   4  16 11.2015 39.9325   1
  -6   4  16 56.6383 25.6114   1
  11   5   6 10.3249 30.4314  -2
 -11   5  16 10.3249 30.4314   1
   9   5   8 91.0170 45.7373  -2
  -9   5  16 91.0170 45.7373   1
  -7   5  16 -10.070 20.5239   1
   5   5  11 -15.488 45.3424  -2
  -5   5  16 -15.488 45.3424   1
  12   6   5 24.0902 24.1532  -2
 -12   6  16 24.0902 24.1532   1
  10   6   7 78.0073 33.6815  -2
 -10   6  16 78.0073 33.6815   1
  11   7   6 21.0556 20.0019  -2
 -11   7  16 21.0556 20.0019   1
   9   7   8 24.3728 27.8841  -2
  -9   7  16 24.3728 27.8841   1
  -7   7  16 23.6371 12.3166   1
  10   8   7 -13.657 25.6913  -2
 -10   8  16 -13.657 25.6913   1
  -8   8  16 0.57225 6.22176   1
   6   8  10 118.519 32.5885  -2
  -6   8  16 118.519 32.5885   1
  -9   9  16 38.2972 8.70821   1
  -7   9  16 17.6593 9.61012   1
 -10  10  16 14.3194 13.3448   1
  -8  10  16 -12.221 8.57238   1
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              74707
_shelx_res_file
;
    twin5_.res created by SHELXL-2014/7
TITL twin4 in Cc
CELL 0.71073  12.0996  24.5110  11.2999  90.000 119.577  90.000
ZERR    4.00   0.0014   0.0027   0.0013   0.000   0.003   0.000
LATT -7
SYMM X, -Y, 0.5+Z
SFAC C  H  S  Mn I  O
UNIT 48  144  24  4  8  24
L.S. 4
ACTA
bond $H
FMAP 2
PLAN 20
size 0.15 0.10 0.05
TEMP -173.140
WGHT    0.020200    8.770900
BASF   0.48312
FVAR       0.18084
MOLE 2
MN1   4    0.922501    0.876489    0.588015    11.00000    0.01263    0.00966 =
         0.01186    0.00082    0.00640   -0.00142
I1    5    0.269737    0.880767    0.285645    11.00000    0.02203    0.02801 =
         0.03169    0.00075    0.01350   -0.00628
I2    5    0.586833    0.868906    0.963045    11.00000    0.02787    0.02163 =
         0.03709    0.00057    0.01503    0.00591
S1    3    0.865198    0.956663    0.310348    11.00000    0.02345    0.02488 =
         0.03182    0.00971    0.01761    0.00629
S2    3    0.723680    0.784180    0.358244    11.00000    0.01656    0.01987 =
         0.02014   -0.00622    0.00962   -0.00176
S4    3    0.855141    0.847708    0.830796    11.00000    0.02250    0.01532 =
         0.02144    0.00135    0.01476   -0.00094
S3    3    0.641175    0.919117    0.511597    11.00000    0.01088    0.01301 =
         0.01885   -0.00039    0.00530    0.00012
S5    3    1.216777    0.916333    0.773794    11.00000    0.01462    0.01181 =
         0.01879   -0.00001    0.00636   -0.00118
S6    3    1.121934    0.830294    0.506089    11.00000    0.01693    0.01436 =
         0.01541   -0.00077    0.00824    0.00069
O1    6    0.898811    0.905902    0.397370    11.00000    0.03056    0.02123 =
         0.01876    0.00957    0.01490    0.00134
O2    6    0.766688    0.821896    0.479684    11.00000    0.02375    0.02059 =
         0.02817   -0.01134    0.01572   -0.00993
O3    6    0.782292    0.932487    0.587398    11.00000    0.01013    0.01639 =
         0.02816   -0.00230    0.00566    0.00436
O4    6    0.947721    0.841080    0.778437    11.00000    0.01566    0.02556 =
         0.01897    0.00636    0.01149    0.00420
O5    6    1.077087    0.933912    0.699042    11.00000    0.01201    0.01283 =
         0.02798   -0.00054    0.00875   -0.00145
O6    6    1.053784    0.817011    0.587315    11.00000    0.02208    0.01478 =
         0.01845   -0.00044    0.01456   -0.00023
C1    1    0.911399    0.943869    0.188538    11.00000    0.03331    0.02283 =
         0.02367    0.00250    0.01852   -0.00368
AFIX 137
H1A   2    0.994860    0.926130    0.232190    11.00000   -1.50000
H1B   2    0.916296    0.978394    0.147625    11.00000   -1.50000
H1C   2    0.848904    0.919921    0.117612    11.00000   -1.50000
AFIX   0
C2    1    0.981902    1.004842    0.406839    11.00000    0.07467    0.03687 =
         0.01497   -0.00208    0.01628   -0.02128
AFIX 137
H2A   2    0.972037    1.016300    0.484204    11.00000   -1.50000
H2B   2    0.972873    1.036596    0.350041    11.00000   -1.50000
H2C   2    1.066206    0.988634    0.440350    11.00000   -1.50000
AFIX   0
C3    1    0.556269    0.790186    0.269143    11.00000    0.02402    0.01745 =
         0.02332   -0.00267    0.00430    0.00226
AFIX 137
H3A   2    0.525254    0.792677    0.334348    11.00000   -1.50000
H3B   2    0.519035    0.758095    0.211074    11.00000   -1.50000
H3C   2    0.531713    0.823115    0.212614    11.00000   -1.50000
AFIX   0
C4    1    0.736837    0.716875    0.426522    11.00000    0.02241    0.01565 =
         0.03077    0.00405    0.00026    0.00517
AFIX 137
H4A   2    0.826568    0.706297    0.477494    11.00000   -1.50000
H4B   2    0.690358    0.691016    0.351939    11.00000   -1.50000
H4C   2    0.700771    0.716561    0.487416    11.00000   -1.50000
AFIX   0
C5    1    0.572075    0.962625    0.582768    11.00000    0.01563    0.03859 =
         0.03556   -0.00840    0.01176   -0.00253
AFIX 137
H5A   2    0.588792    0.948015    0.670817    11.00000   -1.50000
H5B   2    0.480127    0.964720    0.521166    11.00000   -1.50000
H5C   2    0.609131    0.999174    0.595638    11.00000   -1.50000
AFIX   0
C6    1    0.583119    0.950653    0.353215    11.00000    0.02705    0.02873 =
         0.02816    0.01058    0.00914   -0.00502
AFIX 137
H6A   2    0.603689    0.989635    0.366267    11.00000   -1.50000
H6B   2    0.490715    0.946018    0.300418    11.00000   -1.50000
H6C   2    0.622390    0.933995    0.304126    11.00000   -1.50000
AFIX   0
C7    1    0.734397    0.798094    0.747134    11.00000    0.02378    0.03961 =
         0.02403   -0.00321    0.01601   -0.00360
AFIX 137
H7A   2    0.685588    0.806635    0.649838    11.00000   -1.50000
H7B   2    0.677647    0.798273    0.785903    11.00000   -1.50000
H7C   2    0.773219    0.761950    0.759419    11.00000   -1.50000
AFIX   0
C8    1    0.933134    0.817574    0.997249    11.00000    0.03998    0.03821 =
         0.02118   -0.00443    0.01668   -0.00442
AFIX 137
H8A   2    0.953764    0.779443    0.990506    11.00000   -1.50000
H8B   2    0.876716    0.819144    1.036347    11.00000   -1.50000
H8C   2    1.011507    0.837681    1.055775    11.00000   -1.50000
AFIX   0
C9    1    1.035072    0.794206    0.348109    11.00000    0.02507    0.02175 =
         0.01330   -0.00819    0.01203   -0.00223
AFIX 137
H9A   2    1.033641    0.755208    0.366427    11.00000   -1.50000
H9B   2    1.076322    0.799600    0.293040    11.00000   -1.50000
H9C   2    0.947829    0.808107    0.298603    11.00000   -1.50000
AFIX   0
C10   1    1.261177    0.788661    0.582655    11.00000    0.02874    0.03022 =
         0.02570    0.00863    0.01648    0.01014
AFIX 137
H10A  2    1.315564    0.799866    0.677473    11.00000   -1.50000
H10B  2    1.307724    0.792899    0.532703    11.00000   -1.50000
H10C  2    1.236654    0.750373    0.579804    11.00000   -1.50000
AFIX   0
C11   1    1.292865    0.956631    0.704425    11.00000    0.02048    0.02162 =
         0.02393    0.00792    0.00706    0.00350
AFIX 137
H11A  2    1.259884    0.946823    0.608728    11.00000   -1.50000
H11B  2    1.384673    0.950009    0.755336    11.00000   -1.50000
H11C  2    1.276051    0.995313    0.710908    11.00000   -1.50000
AFIX   0
C12   1    1.284325    0.947032    0.938455    11.00000    0.01716    0.03300 =
         0.01982   -0.00827    0.00972   -0.00563
AFIX 137
H12A  2    1.285706    0.986761    0.929519    11.00000   -1.50000
H12B  2    1.371272    0.933631    0.995385    11.00000   -1.50000
H12C  2    1.233032    0.937537    0.980740    11.00000   -1.50000
AFIX   0
HKLF 5
REM  twin4 in Cc
REM R1 =  0.0441 for    4279 Fo > 4sig(Fo)  and  0.0649 for all    4935 data
REM    257 parameters refined using      2 restraints
END
WGHT      0.0201      8.7778
REM Highest difference peak  2.110,  deepest hole -1.514,  1-sigma level  0.219
Q1    1   0.9916  0.9497  0.3851  11.00000  0.05    2.11
Q2    1   0.5905  0.8679  0.8923  11.00000  0.05    1.72
Q3    1   0.2694  0.8795  0.3608  11.00000  0.05    1.47
Q4    1   0.3012  0.8654  0.3463  11.00000  0.05    1.30
Q5    1   0.2092  0.9085  0.2979  11.00000  0.05    1.25
Q6    1   0.1795  0.8818  0.1781  11.00000  0.05    1.25
Q7    1   0.6801  0.8676  1.0712  11.00000  0.05    1.20
Q8    1   0.5593  0.8505  0.8953  11.00000  0.05    1.15
Q9    1   0.3561  0.8799  0.4235  11.00000  0.05    1.11
Q10   1   0.9190  0.8800  0.5254  11.00000  0.05    1.07
Q11   1   0.3826  0.8860  0.3873  11.00000  0.05    1.06
Q12   1   0.6410  0.8371  0.9440  11.00000  0.05    1.05
Q13   1   0.2438  0.8620  0.2109  11.00000  0.05    1.05
Q14   1   0.2985  0.9029  0.3525  11.00000  0.05    1.03
Q15   1   0.4806  0.8719  0.9735  11.00000  0.05    1.01
Q16   1   0.2391  0.9091  0.2285  11.00000  0.05    1.01
Q17   1   0.3169  0.8890  0.4592  11.00000  0.05    1.01
Q18   1   0.5909  0.9048  0.9682  11.00000  0.05    1.00
Q19   1   0.3370  0.8602  0.2897  11.00000  0.05    0.99
Q20   1   0.4832  0.8621  0.8606  11.00000  0.05    0.96
;
_shelx_res_checksum              40521
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Mn Mn1 0.92250(11) 0.87649(5) 0.58801(9) 0.0112(2) Uani d 1
I I1 0.26974(6) 0.88077(3) 0.28565(7) 0.02714(14) Uani d 1
I I2 0.58683(5) 0.86891(2) 0.96305(5) 0.02930(16) Uani d 1
S S1 0.8652(2) 0.95666(9) 0.3103(3) 0.0250(5) Uani d 1
S S2 0.7237(2) 0.78418(9) 0.3582(2) 0.0186(4) Uani d 1
S S4 0.8551(2) 0.84771(8) 0.8308(2) 0.0180(4) Uani d 1
S S3 0.64117(19) 0.91912(7) 0.5116(2) 0.0151(4) Uani d 1
S S5 1.2168(2) 0.91633(8) 0.7738(2) 0.0159(4) Uani d 1
S S6 1.12193(18) 0.83029(8) 0.5061(2) 0.0155(4) Uani d 1
O O1 0.8988(6) 0.9059(2) 0.3974(6) 0.0223(13) Uani d 1
O O2 0.7667(6) 0.8219(2) 0.4797(6) 0.0229(13) Uani d 1
O O3 0.7823(6) 0.9325(2) 0.5874(7) 0.0199(12) Uani d 1
O O4 0.9477(5) 0.8411(2) 0.7784(6) 0.0188(11) Uani d 1
O O5 1.0771(6) 0.9339(2) 0.6990(6) 0.0181(12) Uani d 1
O O6 1.0538(6) 0.8170(2) 0.5873(6) 0.0165(11) Uani d 1
C C1 0.9114(10) 0.9439(4) 0.1885(9) 0.025(2) Uani d 1
H H1A 0.9949 0.9261 0.2322 0.037 Uiso calc 1
H H1B 0.9163 0.9784 0.1476 0.037 Uiso calc 1
H H1C 0.8489 0.9199 0.1176 0.037 Uiso calc 1
C C2 0.9819(13) 1.0048(4) 0.4068(10) 0.045(3) Uani d 1
H H2A 0.9720 1.0163 0.4842 0.067 Uiso calc 1
H H2B 0.9729 1.0366 0.3500 0.067 Uiso calc 1
H H2C 1.0662 0.9886 0.4404 0.067 Uiso calc 1
C C3 0.5563(9) 0.7902(4) 0.2691(10) 0.025(2) Uani d 1
H H3A 0.5253 0.7927 0.3343 0.037 Uiso calc 1
H H3B 0.5190 0.7581 0.2111 0.037 Uiso calc 1
H H3C 0.5317 0.8231 0.2126 0.037 Uiso calc 1
C C4 0.7368(10) 0.7169(3) 0.4265(11) 0.029(2) Uani d 1
H H4A 0.8266 0.7063 0.4775 0.043 Uiso calc 1
H H4B 0.6904 0.6910 0.3519 0.043 Uiso calc 1
H H4C 0.7008 0.7166 0.4874 0.043 Uiso calc 1
C C5 0.5721(9) 0.9626(4) 0.5828(11) 0.030(2) Uani d 1
H H5A 0.5888 0.9480 0.6708 0.045 Uiso calc 1
H H5B 0.4801 0.9647 0.5212 0.045 Uiso calc 1
H H5C 0.6091 0.9992 0.5956 0.045 Uiso calc 1
C C6 0.5831(11) 0.9507(4) 0.3532(11) 0.030(2) Uani d 1
H H6A 0.6037 0.9896 0.3663 0.045 Uiso calc 1
H H6B 0.4907 0.9460 0.3004 0.045 Uiso calc 1
H H6C 0.6224 0.9340 0.3041 0.045 Uiso calc 1
C C7 0.7344(8) 0.7981(4) 0.7471(9) 0.027(2) Uani d 1
H H7A 0.6856 0.8066 0.6498 0.041 Uiso calc 1
H H7B 0.6776 0.7983 0.7859 0.041 Uiso calc 1
H H7C 0.7732 0.7619 0.7594 0.041 Uiso calc 1
C C8 0.9331(10) 0.8176(4) 0.9972(10) 0.032(2) Uani d 1
H H8A 0.9538 0.7794 0.9905 0.049 Uiso calc 1
H H8B 0.8767 0.8191 1.0363 0.049 Uiso calc 1
H H8C 1.0115 0.8377 1.0558 0.049 Uiso calc 1
C C9 1.0351(9) 0.7942(3) 0.3481(8) 0.0189(15) Uani d 1
H H9A 1.0336 0.7552 0.3664 0.028 Uiso calc 1
H H9B 1.0763 0.7996 0.2930 0.028 Uiso calc 1
H H9C 0.9478 0.8081 0.2986 0.028 Uiso calc 1
C C10 1.2612(10) 0.7887(4) 0.5827(10) 0.027(2) Uani d 1
H H10A 1.3156 0.7999 0.6775 0.040 Uiso calc 1
H H10B 1.3077 0.7929 0.5327 0.040 Uiso calc 1
H H10C 1.2367 0.7504 0.5798 0.040 Uiso calc 1
C C11 1.2929(9) 0.9566(4) 0.7044(10) 0.024(2) Uani d 1
H H11A 1.2599 0.9468 0.6087 0.036 Uiso calc 1
H H11B 1.3847 0.9500 0.7553 0.036 Uiso calc 1
H H11C 1.2761 0.9953 0.7109 0.036 Uiso calc 1
C C12 1.2843(9) 0.9470(4) 0.9385(9) 0.0231(19) Uani d 1
H H12A 1.2857 0.9868 0.9295 0.035 Uiso calc 1
H H12B 1.3713 0.9336 0.9954 0.035 Uiso calc 1
H H12C 1.2330 0.9375 0.9807 0.035 Uiso calc 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.0126(5) 0.0097(5) 0.0119(5) -0.0014(5) 0.0064(5) 0.0008(5)
I1 0.0220(3) 0.0280(3) 0.0317(3) -0.0063(3) 0.0135(3) 0.0007(3)
I2 0.0279(3) 0.0216(3) 0.0371(4) 0.0059(3) 0.0150(3) 0.0006(3)
S1 0.0234(11) 0.0249(11) 0.0318(13) 0.0063(9) 0.0176(10) 0.0097(9)
S2 0.0166(9) 0.0199(9) 0.0201(10) -0.0018(8) 0.0096(8) -0.0062(8)
S4 0.0225(10) 0.0153(8) 0.0214(10) -0.0009(7) 0.0148(8) 0.0014(7)
S3 0.0109(9) 0.0130(8) 0.0188(9) 0.0001(7) 0.0053(8) -0.0004(7)
S5 0.0146(10) 0.0118(8) 0.0188(9) -0.0012(7) 0.0064(8) 0.0000(8)
S6 0.0169(10) 0.0144(8) 0.0154(9) 0.0007(7) 0.0082(7) -0.0008(7)
O1 0.031(3) 0.021(3) 0.019(3) 0.001(3) 0.015(3) 0.010(2)
O2 0.024(3) 0.021(3) 0.028(3) -0.010(2) 0.016(3) -0.011(2)
O3 0.010(3) 0.016(3) 0.028(3) 0.004(2) 0.006(3) -0.002(2)
O4 0.016(3) 0.026(3) 0.019(3) 0.004(2) 0.011(2) 0.006(2)
O5 0.012(3) 0.013(3) 0.028(3) -0.001(2) 0.009(3) -0.001(2)
O6 0.022(3) 0.015(3) 0.018(3) 0.000(2) 0.015(2) 0.000(2)
C1 0.033(5) 0.023(4) 0.024(5) -0.004(4) 0.019(4) 0.003(4)
C2 0.075(9) 0.037(5) 0.015(5) -0.021(6) 0.016(5) -0.002(4)
C3 0.024(5) 0.017(4) 0.023(4) 0.002(4) 0.004(4) -0.003(3)
C4 0.022(5) 0.016(4) 0.031(6) 0.005(4) 0.000(4) 0.004(4)
C5 0.016(4) 0.039(5) 0.036(6) -0.003(4) 0.012(4) -0.008(5)
C6 0.027(5) 0.029(5) 0.028(5) -0.005(4) 0.009(5) 0.011(4)
C7 0.024(5) 0.040(5) 0.024(5) -0.004(4) 0.016(4) -0.003(3)
C8 0.040(6) 0.038(5) 0.021(5) -0.004(4) 0.017(4) -0.004(4)
C9 0.025(4) 0.022(4) 0.013(4) -0.002(4) 0.012(4) -0.008(3)
C10 0.029(5) 0.030(5) 0.026(5) 0.010(4) 0.016(4) 0.009(4)
C11 0.020(5) 0.022(4) 0.024(5) 0.004(4) 0.007(4) 0.008(4)
C12 0.017(4) 0.033(5) 0.020(4) -0.006(4) 0.010(4) -0.008(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O2 Mn1 O1 89.6(2)
O2 Mn1 O6 91.0(2)
O1 Mn1 O6 87.6(2)
O2 Mn1 O5 178.2(2)
O1 Mn1 O5 90.7(2)
O6 Mn1 O5 90.8(2)
O2 Mn1 O3 85.8(2)
O1 Mn1 O3 93.8(2)
O6 Mn1 O3 176.5(2)
O5 Mn1 O3 92.3(2)
O2 Mn1 O4 88.3(2)
O1 Mn1 O4 176.3(2)
O6 Mn1 O4 89.4(2)
O5 Mn1 O4 91.5(2)
O3 Mn1 O4 89.1(2)
O1 S1 C2 106.0(4)
O1 S1 C1 106.0(4)
C2 S1 C1 97.9(6)
O2 S2 C3 104.4(4)
O2 S2 C4 104.7(4)
C3 S2 C4 98.9(5)
O4 S4 C7 107.0(4)
O4 S4 C8 105.0(4)
C7 S4 C8 98.3(5)
O3 S3 C6 104.7(5)
O3 S3 C5 105.3(4)
C6 S3 C5 99.0(5)
O5 S5 C11 105.8(4)
O5 S5 C12 105.6(4)
C11 S5 C12 98.9(5)
O6 S6 C10 104.2(4)
O6 S6 C9 105.4(4)
C10 S6 C9 98.6(5)
S1 O1 Mn1 141.9(4)
S2 O2 Mn1 135.3(4)
S3 O3 Mn1 121.5(3)
S4 O4 Mn1 124.7(3)
S5 O5 Mn1 122.4(3)
S6 O6 Mn1 118.1(3)
S1 C1 H1A 109.5
S1 C1 H1B 109.5
H1A C1 H1B 109.5
S1 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
S1 C2 H2A 109.5
S1 C2 H2B 109.5
H2A C2 H2B 109.5
S1 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
S2 C3 H3A 109.5
S2 C3 H3B 109.5
H3A C3 H3B 109.5
S2 C3 H3C 109.5
H3A C3 H3C 109.5
H3B C3 H3C 109.5
S2 C4 H4A 109.5
S2 C4 H4B 109.5
H4A C4 H4B 109.5
S2 C4 H4C 109.5
H4A C4 H4C 109.5
H4B C4 H4C 109.5
S3 C5 H5A 109.5
S3 C5 H5B 109.5
H5A C5 H5B 109.5
S3 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
S3 C6 H6A 109.5
S3 C6 H6B 109.5
H6A C6 H6B 109.5
S3 C6 H6C 109.5
H6A C6 H6C 109.5
H6B C6 H6C 109.5
S4 C7 H7A 109.5
S4 C7 H7B 109.5
H7A C7 H7B 109.5
S4 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
S4 C8 H8A 109.5
S4 C8 H8B 109.5
H8A C8 H8B 109.5
S4 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
S6 C9 H9A 109.5
S6 C9 H9B 109.5
H9A C9 H9B 109.5
S6 C9 H9C 109.5
H9A C9 H9C 109.5
H9B C9 H9C 109.5
S6 C10 H10A 109.5
S6 C10 H10B 109.5
H10A C10 H10B 109.5
S6 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
S5 C11 H11A 109.5
S5 C11 H11B 109.5
H11A C11 H11B 109.5
S5 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
S5 C12 H12A 109.5
S5 C12 H12B 109.5
H12A C12 H12B 109.5
S5 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn1 O2 2.137(6)
Mn1 O1 2.152(6)
Mn1 O6 2.159(6)
Mn1 O5 2.176(6)
Mn1 O3 2.180(6)
Mn1 O4 2.197(6)
S1 O1 1.512(6)
S1 C2 1.749(11)
S1 C1 1.751(10)
S2 O2 1.518(6)
S2 C3 1.768(10)
S2 C4 1.795(9)
S4 O4 1.512(6)
S4 C7 1.773(9)
S4 C8 1.795(10)
S3 O3 1.521(6)
S3 C6 1.747(10)
S3 C5 1.774(10)
S5 O5 1.532(6)
S5 C11 1.775(10)
S5 C12 1.787(9)
S6 O6 1.541(6)
S6 C10 1.786(9)
S6 C9 1.795(8)
C1 H1A 0.9800
C1 H1B 0.9800
C1 H1C 0.9800
C2 H2A 0.9800
C2 H2B 0.9800
C2 H2C 0.9800
C3 H3A 0.9800
C3 H3B 0.9800
C3 H3C 0.9800
C4 H4A 0.9800
C4 H4B 0.9800
C4 H4C 0.9800
C5 H5A 0.9800
C5 H5B 0.9800
C5 H5C 0.9800
C6 H6A 0.9800
C6 H6B 0.9800
C6 H6C 0.9800
C7 H7A 0.9800
C7 H7B 0.9800
C7 H7C 0.9800
C8 H8A 0.9800
C8 H8B 0.9800
C8 H8C 0.9800
C9 H9A 0.9800
C9 H9B 0.9800
C9 H9C 0.9800
C10 H10A 0.9800
C10 H10B 0.9800
C10 H10C 0.9800
C11 H11A 0.9800
C11 H11B 0.9800
C11 H11C 0.9800
C12 H12A 0.9800
C12 H12B 0.9800
C12 H12C 0.9800
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1C I2 1_554 0.98 3.03 3.926(10) 152
C6 H6B I1 1_555 0.98 3.05 3.878(12) 143

_cod_database_fobs_code 2241716