Iron homo- and heterobimetallic complexes supported by a symmetrical dinucleating ligand.
Ríos, Pablo; See, Matthew S.; Gonzalez, Oscar; Handford, Rex C.; Nicolay, Amélie; Rao, Guodong; Britt, R. David; Bediako, D. Kwabena; Tilley, T. Don; Chemical communications (Cambridge, England) 60 (2024) 8912–8915; doi:10.1039/d4cc02155j

data_7133380
_publ_section_title
;
 Iron homo- and heterobimetallic complexes supported by a symmetrical
 dinucleating ligand.
;
_journal_issue                   67
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8912
_journal_page_last               8915
_journal_paper_doi               10.1039/d4cc02155j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C90 H84 Cl2 Fe Mn N24, 2(C F3 O3 S), 1.754(C2 H3 N), 3[[C2H3N]]'
_chemical_formula_sum            'C101.51 H98.26 Cl2 F6 Fe Mn N28.75 O6 S2'
_chemical_formula_weight         2176.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-14
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-09 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                78.5920(10)
_cell_angle_beta                 75.1680(10)
_cell_angle_gamma                71.179(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1048(2)
_cell_length_b                   19.0576(3)
_cell_length_c                   22.1206(3)
_cell_measurement_reflns_used    72773
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      78.8400
_cell_measurement_theta_min      3.4200
_cell_volume                     5397.34(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -4.00  75.00   0.50    1.00    --    0.00  28.00   3.00  158
  2  \w     82.00 108.00   0.50    1.00    --   48.00  71.00 -10.15   52
  3  \w    101.00 149.00   0.50    6.00    --  106.00  28.00   3.00   96
  4  \w     91.00 118.00   0.50    1.00    --   48.00  71.00 119.40   54
  5  \w     79.00 106.00   0.50    6.00    --   60.00  72.00 162.89   54
  6  \w     38.00  67.00   0.50    6.00    --   56.00  71.00 153.53   58
  7  \w     42.00  74.00   0.50    6.00    --   60.00  70.00 128.37   64
  8  \w     46.00  72.00   0.50    6.00    --   64.00  71.00  95.63   52
  9  \w     47.00  72.00   0.50    6.00    --   64.00  69.00  32.81   50
 10  \w     43.00  69.00   0.50    6.00    --   60.00  70.00   7.63   52
 11  \w     38.00  64.00   0.50    6.00    --   56.00  72.00  65.16   52
 12  \w     30.00  57.00   0.50    1.00    --   48.00  71.00 119.40   54
 13  \w     46.00  72.00   0.50    6.00    --   64.00  71.00 133.22   52
 14  \w     42.00  68.00   0.50    6.00    --   60.00  72.00 162.89   52
 15  \w     15.00  40.00   0.50    1.00    --   36.00  78.00 175.56   50
 16  \w      7.00  32.00   0.50    1.00    --   32.00  86.00 130.14   50
 17  \w     16.00  41.00   0.50    1.00    --   36.00  75.00 109.39   50
 18  \w     16.00  42.00   0.50    1.00    --   36.00  78.00  26.51   52
 19  \w     31.00  57.00   0.50    1.00    --   48.00  71.00 -10.15   52
 20  \w     30.00  57.00   0.50    1.00    --   48.00  71.00 -67.80   54
 21  \w     30.00  76.00   0.50    1.00    --   48.00  71.00-126.88   92
 22  \w    101.00 131.00   0.50    6.00    --   64.00  71.00-130.76   60
 23  \w     42.00  67.00   0.50    6.00    --   60.00  70.00-150.05   50
 24  \w     46.00  73.00   0.50    6.00    --   64.00  71.00-130.76   54
 25  \w     34.00  61.00   0.50    1.00    --   52.00  71.00-155.15   54
 26  \w      7.00  32.00   0.50    1.00    --   32.00  86.00 -34.41   50
 27  \w     16.00  41.00   0.50    1.00    --   36.00  77.00 -37.08   50
 28  \w    -19.00   6.00   0.50    1.00    --   12.00  98.00  25.93   50
 29  \w    -75.00   6.00   0.50    1.00    --    0.00 -28.00-158.00  162
 30  \w    -26.00  57.00   0.50    1.00    --   44.00 -57.00 -50.04  166
 31  \w     47.00 109.00   0.50    6.00    --  106.00-111.00  60.00  124
 32  \w     78.00 109.00   0.50    6.00    --  106.00-111.00  90.00   62
 33  \w     52.00 109.00   0.50    6.00    --  106.00-111.00   0.00  114
 34  \w     81.00 109.00   0.50    6.00    --  106.00-111.00 -60.00   56
 35  \w     80.00 106.00   0.50    6.00    --  106.00 -94.00-120.00   52
 36  \w     80.00 109.00   0.50    6.00    --  106.00-111.00-120.00   58
 37  \w     73.00 109.00   0.50    6.00    --  106.00-111.00-150.00   72
 38  \w     46.00  78.00   0.50    6.00    --  106.00-111.00 -60.00   64
 39  \w     36.00  76.00   0.50    6.00    --  106.00 -77.00 -60.00   80
 40  \w     45.00 100.00   0.50    6.00    --  106.00 -94.00   0.00  110
 41  \w     31.00  75.00   0.50    6.00    --  106.00-111.00  90.00   88
 42  \w     31.00 103.00   0.50    6.00    --  106.00 -94.00 150.00  144
 43  \w     37.00 102.00   0.50    6.00    --  106.00 -77.00 150.00  130
 44  \w     39.00  76.00   0.50    6.00    --  106.00 -94.00  90.00   74
 45  \w     33.00 105.00   0.50    6.00    --  106.00 -94.00 120.00  144
 46  \w     35.00  85.00   0.50    6.00    --  106.00 -77.00   0.00  100
 47  \w     36.00  67.00   0.50    6.00    --  106.00 -61.00 -60.00   62
 48  \w     32.00  74.00   0.50    6.00    --  106.00-111.00-120.00   84
 49  \w     30.00  67.00   0.50    6.00    --  106.00-111.00-150.00   74
 50  \w     35.00 102.00   0.50    6.00    --  106.00 -77.00-120.00  134
 51  \w     34.00  76.00   0.50    6.00    --  106.00 -94.00-120.00   84
 52  \w     36.00  67.00   0.50    6.00    --  106.00 -61.00  60.00   62
 53  \w    -29.00  55.00   0.50    1.00    --   44.00 -53.00 132.21  168
 54  \w    -64.00 -39.00   0.50    6.00    --  -56.00 -69.00  -8.66   50
 55  \w    -64.00 -38.00   0.50    6.00    --  -56.00 -72.00 -82.04   52
 56  \w    -76.00 -50.00   0.50    6.00    --  -68.00 -71.00-152.82   52
 57  \w    -77.00 -51.00   0.50    6.00    --  -68.00 -70.00-124.96   52
 58  \w    -78.00 -52.00   0.50    6.00    --  -68.00 -67.00 -72.31   52
 59  \w    -81.00 -55.00   0.50    6.00    --  -72.00 -68.00-112.34   52
 60  \w    -75.00 -50.00   0.50    6.00    --  -68.00 -71.00-138.64   50
 61  \w    -80.00 -54.00   0.50    6.00    --  -72.00 -70.00 -87.66   52
 62  \w    -81.00 -55.00   0.50    6.00    --  -72.00 -68.00-100.53   52
 63  \w    -94.00 -59.00   0.50    6.00    --  -76.00 -68.00 -37.97   70
 64  \w    -90.00 -59.00   0.50    6.00    --  -76.00 -69.00  21.03   62
 65  \w    -80.00 -55.00   0.50    6.00    --  -72.00 -68.00  66.83   50
 66  \w    -86.00 -60.00   0.50    6.00    --  -76.00 -66.00 136.84   52
 67  \w    -86.00 -60.00   0.50    6.00    --  -76.00 -67.00 157.72   52
 68  \w    -85.00 -59.00   0.50    6.00    --  -76.00 -69.00 176.68   52
 69  \w    -97.00 -71.00   0.50    6.00    --  -88.00 -68.00 170.66   52
 70  \w   -102.00 -76.00   0.50    6.00    --  -92.00 -66.00 141.56   52
 71  \w   -104.00 -78.00   0.50    6.00    --  -96.00 -70.00 116.99   52
 72  \w    -99.00 -70.00   0.50    6.00    --  -88.00 -70.00  76.75   58
 73  \w    -89.00 -58.00   0.50    6.00    --  -76.00 -70.00  42.11   62
 74  \w    -84.00 -58.00   0.50    6.00    --  -76.00 -70.00 -21.80   52
 75  \w    -89.00 -63.00   0.50    6.00    --  -80.00 -68.00  12.63   52
 76  \w    -88.00 -62.00   0.50    6.00    --  -80.00 -70.00   3.28   52
 77  \w   -102.00 -66.00   0.50    6.00    --  -84.00 -70.00 -36.17   72
 78  \w    -97.00 -71.00   0.50    6.00    --  -88.00 -69.00 -52.96   52
 79  \w    -97.00 -71.00   0.50    6.00    --  -88.00 -68.00-107.38   52
 80  \w    -87.00 -61.00   0.50    6.00    --  -76.00 -67.00-161.76   52
 81  \w    -98.00 -72.00   0.50    6.00    --  -88.00 -66.00-135.30   52
 82  \w    -98.00 -72.00   0.50    6.00    --  -88.00 -66.00 -94.69   52
 83  \w    -96.00 -70.00   0.50    6.00    --  -88.00 -70.00 -71.60   52
 84  \w   -100.00 -74.00   0.50    6.00    --  -92.00 -70.00 -39.73   52
 85  \w   -101.00 -75.00   0.50    6.00    --  -92.00 -69.00   8.23   52
 86  \w   -106.00 -79.00   0.50    6.00    --  -96.00 -70.00  -0.12   54
 87  \w   -108.00 -82.00   0.50    6.00    -- -100.00 -70.00  24.88   52
 88  \w   -112.00 -81.00   0.50    6.00    -- -100.00 -75.00  70.97   62
 89  \w   -110.00 -84.00   0.50    6.00    -- -100.00 -66.00 121.28   52
 90  \w   -115.00 -72.00   0.50    6.00    --  -88.00 -67.00  88.25   86
 91  \w   -116.00 -60.00   0.50    6.00    --  -76.00 -67.00  96.54  112
 92  \w   -106.00 -81.00   0.50    6.00    -- -100.00 -73.00 165.68   50
 93  \w   -105.00 -80.00   0.50    6.00    -- -100.00 -77.00 120.00   50
 94  \w   -118.00 -60.00   0.50    6.00    --  -76.00 -67.00 117.47  116
 95  \w   -117.00 -80.00   0.50    6.00    -- -100.00 -76.00  15.83   74
 96  \w   -112.00 -86.00   0.50    6.00    -- -100.00 -71.00 -30.99   52
 97  \w   -107.00 -81.00   0.50    6.00    -- -100.00 -74.00 -80.73   52
 98  \w   -109.00 -80.00   0.50    6.00    -- -100.00 -75.00 -98.73   58
 99  \w   -111.00 -85.00   0.50    6.00    -- -100.00 -63.00-150.17   52
100  \w    -97.00 -71.00   0.50    6.00    --  -88.00 -69.00-168.05   52
101  \w   -105.00 -80.00   0.50    6.00    -- -100.00 -77.00-150.00   50
102  \w   -113.00 -80.00   0.50    6.00    -- -100.00 -76.00-157.44   66
103  \w   -122.00 -83.00   0.50    6.00    -- -100.00 -68.00-151.79   78
104  \w   -147.00-121.00   0.50    6.00    -- -100.00 -28.00-158.00   52
105  \w   -159.00-130.00   0.50    6.00    --  -88.00 -70.00 -71.60   58
106  \w   -160.00-132.00   0.50    6.00    -- -100.00 -76.00 -11.87   56
107  \w   -122.00 -80.00   0.50    6.00    -- -100.00 -76.00  -2.71   84
108  \w   -118.00 -80.00   0.50    6.00    -- -100.00 -76.00 -11.87   76
109  \w   -130.00 -80.00   0.50    6.00    -- -100.00 -76.00  61.69  100
110  \w   -116.00 -80.00   0.50    6.00    -- -100.00 -77.00  90.00   72
111  \w   -141.00-114.00   0.50    6.00    --  -72.00 -68.00  66.83   54
112  \w   -153.00-127.00   0.50    6.00    -- -100.00 -77.00  90.00   52
113  \w   -150.00-124.00   0.50    6.00    -- -100.00 -66.00 121.28   52
114  \w   -144.00-118.00   0.50    6.00    -- -100.00 -73.00 165.68   52
115  \w   -148.00 -80.00   0.50    6.00    -- -100.00 -75.00 104.26  136
116  \w   -150.00 -80.00   0.50    6.00    -- -100.00 -77.00 -33.93  140
117  \w   -150.00-116.00   0.50    6.00    -- -100.00 -75.00 -98.73   68
118  \w   -150.00 -81.00   0.50    6.00    -- -100.00 -73.00 -67.90  138
119  \w   -164.00-119.00   0.50    6.00    -- -100.00 -77.00-150.00   90
120  \w   -162.00 -81.00   0.50    6.00    -- -100.00 -77.00-180.00  162
121  \w   -163.00-127.00   0.50    6.00    -- -100.00 -71.00 -30.99   72
122  \w   -158.00-125.00   0.50    6.00    -- -100.00 -76.00  15.83   66
123  \w   -165.00 -85.00   0.50    6.00    -- -100.00 -64.00  31.49  160
124  \w   -153.00 -82.00   0.50    6.00    -- -100.00 -74.00 -55.49  142
125  \w   -152.00-120.00   0.50    6.00    -- -100.00 -76.00-157.44   64
126  \w   -160.00 -80.00   0.50    6.00    -- -100.00 -77.00-171.58  160
127  \w    -54.00 -29.00   0.50    6.00    -- -100.00  45.00-180.00   50
128  \w    -60.00 -33.00   0.50    6.00    -- -100.00  61.00-180.00   54
129  \w    -72.00 -32.00   0.50    6.00    -- -100.00  61.00 -90.00   80
130  \w   -149.00 -52.00   0.50    6.00    -- -100.00 179.00   0.00  194
131  \w   -171.00 -81.00   0.50    6.00    -- -100.00 -74.00-119.61  180
132  \w   -162.00-136.00   0.50    6.00    -- -100.00 -70.00  24.88   52
133  \w   -159.00-122.00   0.50    6.00    -- -100.00 -75.00  70.97   74
134  \w   -171.00 -82.00   0.50    6.00    -- -100.00 -70.00 146.49  178
135  \w   -171.00-140.00   0.50    6.00    -- -100.00 -76.00  -2.71   62
136  \w   -168.00 -85.00   0.50    6.00    -- -100.00 -64.00  39.01  166
137  \w   -168.00-142.00   0.50    6.00    -- -100.00 -74.00 -80.73   52
138  \w   -170.00 -82.00   0.50    6.00    -- -100.00 -72.00 -93.67  176
139  \w   -167.00 -80.00   0.50    6.00    -- -100.00 -76.00  80.91  174
140  \w   -168.00 -81.00   0.50    6.00    -- -100.00 -73.00 141.00  174
141  \w   -170.00 -84.00   0.50    6.00    -- -100.00 -67.00 110.52  172
142  \w   -168.00 -80.00   0.50    6.00    -- -100.00 -76.00-127.39  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            230246
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.503
_diffrn_reflns_theta_min         3.426
_exptl_absorpt_coefficient_mu    3.483
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             2255
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00172(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         22022
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0668
_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^)+(0.1210P)^2^+2.4329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17240
_reflns_number_total             22022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02155j2.cif
_cod_data_source_block           prios02_tilley
_cod_depositor_comments
'Adding full bibliography for 7133376--7133380.cif.'
_cod_database_code               7133380
_shelx_shelxl_version_number     2018/3
_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. Shared sites
{Fe1, Mn1A}
{Mn1, Fe1A}
3. Uiso/Uaniso restraints and constraints
Uanis(Fe1) = Uanis(Mn1A)
Uanis(Mn1) = Uanis(Fe1A)
Uanis(C91) = Uanis(C113)
4. Rigid body (RIGU) restrains
 C96, C104, C97, C98, C102, C99, C103, C100, C101
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C96)=Sof(H96a)=Sof(H96b)=Sof(H96c)=Sof(C97)=Sof(C98)=Sof(C99)=Sof(H99)=
 Sof(C100)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(C103)=Sof(H10a)=Sof(H10b)=
 Sof(H10c)=Sof(C104)=Sof(H10d)=Sof(H10e)=Sof(H10f)=1-FVAR(1)
 Sof(C69)=Sof(C70)=Sof(C71)=Sof(H71)=Sof(C72)=Sof(C73)=Sof(H73)=Sof(C74)=
 Sof(C82)=Sof(H82a)=Sof(H82b)=Sof(H82c)=Sof(C86)=Sof(H86a)=Sof(H86b)=Sof(H86c)=
 Sof(C92)=Sof(H92a)=Sof(H92b)=Sof(H92c)=FVAR(1)
 Sof(C105)=Sof(H10g)=Sof(H10h)=Sof(H10i)=Sof(C106)=Sof(H10j)=Sof(H10k)=
 Sof(H10l)=Sof(C107)=Sof(C108)=Sof(H108)=Sof(C109)=Sof(C110)=Sof(H110)=
 Sof(C111)=Sof(C112)=Sof(C113)=Sof(H11a)=Sof(H11b)=Sof(H11c)=1-FVAR(2)
 Sof(C76)=Sof(C77)=Sof(C78)=Sof(H78)=Sof(C79)=Sof(C80)=Sof(H80)=Sof(C81)=
 Sof(C90)=Sof(H90a)=Sof(H90b)=Sof(H90c)=Sof(C91)=Sof(H91a)=Sof(H91b)=Sof(H91c)=
 Sof(C93)=Sof(H93a)=Sof(H93b)=Sof(H93c)=FVAR(2)
 Sof(C75)=Sof(H75a)=Sof(H75b)=Sof(H75c)=Sof(N24)=Sof(C84)=FVAR(3)
 Fixed Sof: Fe1(0.5) Mn1(0.5) Mn1A(0.5) Fe1A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C15(H15), C19(H19), C21(H21), C23(H23), C25(H25), C26(H26),
 C28(H28), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38),
  C40(H40), C41(H41), C45(H45), C46(H46), C60(H60), C61(H61), C62(H62),
 C66(H66), C67(H67), C68(H68), C71(H71), C73(H73), C78(H78), C80(H80), C83(H83),
  C99(H99), C101(H101), C108(H108), C110(H110)
6.b Fitted hexagon refined as free rotating group:
 C69(C70,C71,C72,C73,C74), C76(C77,C78,C79,C80,C81), C97(C98,C99,C100,C101,
 C102), C107(C108,C109,C110,C111,C112)
6.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C44(H44a,H44b,H44c), C48(H48a,H48b,H48c), C52(H52a,H52b,
 H52c), C54(H54a,H54b,H54c), C55(H55a,H55b,H55c), C57(H57a,H57b,H57c), C1A(H1Aa,
 H1Ab,H1Ac), C58(H58a,H58b,H58c), C64(H64a,H64b,H64c), C75(H75a,H75b,H75c),
 C82(H82a,H82b,H82c), C86(H86a,H86b,H86c), C87(H87a,H87b,H87c), C89(H89a,H89b,
 H89c), C90(H90a,H90b,H90c), C91(H91a,H91b,H91c), C92(H92a,H92b,H92c), C93(H93a,
 H93b,H93c), C95(H95a,H95b,H95c), C96(H96a,H96b,H96c), C103(H10a,H10b,H10c),
 C104(H10d,H10e,H10f), C105(H10g,H10h,H10i), C106(H10j,H10k,H10l), C113(H11a,
 H11b,H11c)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 628 A^3 in 1 void per unit cell. 
This is consistent with the presence of 
three molecules of acetonitrile per Asymmetric Unit 
which account for 174 electrons 
per unit cell.
;
_shelx_res_checksum              22493
_shelx_hkl_checksum              49706
_shelx_fab_checksum              24448
_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
;