Photoredox capacity expanded by the Cu site of CuFe-Mabiq
Huber, Matthias; Kumar, Ajeet; Hauer, Jürgen; Thyrhaug, Erling; Hess, Corinna R.; Chemical Communications 61 (2025) 5731–5734; doi:10.1039/D4CC06104G

data_7134281
_publ_section_title
;
 Photoredox capacity expanded by the Cu site of CuFe-Mabiq
;
_journal_issue                   31
_journal_name_full               'Chemical Communications'
_journal_page_first              5731
_journal_page_last               5734
_journal_paper_doi               10.1039/D4CC06104G
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C77 H73 Cu F3 Fe N8 O8 P2 S, 3[C4H8O]'
_chemical_formula_sum            'C77 H73 Cu F3 Fe N8 O8 P2 S'
_chemical_formula_weight         1508.82
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-17 deposited with the CCDC.	2025-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                89.5000(10)
_cell_angle_beta                 76.0950(10)
_cell_angle_gamma                81.2580(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2420(2)
_cell_length_b                   18.8746(3)
_cell_length_c                   20.4850(2)
_cell_measurement_reflns_used    114697
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.9750
_cell_measurement_theta_min      2.2550
_cell_volume                     4168.53(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_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     81.00 106.00   0.50    0.50    --   62.92-149.00-134.00   50
  2  \w     41.00  66.00   0.50    0.50    --   62.92-124.00  29.00   50
  3  \w     32.00  67.00   0.50    0.50    --   62.92-149.00-134.00   70
  4  \w   -101.00 -71.00   0.50    0.50    --  -63.82-149.00-134.00   60
  5  \w    -58.00 -24.00   0.50    0.50    --  -63.82 124.00 108.00   68
  6  \w    -90.00 -65.00   0.50    0.50    --  -63.82 149.00 -87.00   50
  7  \w   -100.00 -75.00   0.50    0.50    --  -73.68 149.00 -87.00   50
  8  \w    -98.00 -71.00   0.50    0.50    --  -73.68 124.00 108.00   54
  9  \w   -109.00 -84.00   0.50    0.50    --  -73.68-149.00-134.00   50
 10  \w     54.00  79.00   0.50    0.50    --   75.56-149.00-134.00   50
 11  \w     44.00  69.00   0.50    0.50    --   75.56-124.00  29.00   50
 12  \w     87.00 112.00   0.50    0.50    --   75.56 149.00 -87.00   50
 13  \w     54.00  79.00   0.50    0.50    --   75.87-149.00-134.00   50
 14  \w     65.00  90.00   0.50    0.50    --   75.87 149.00 -87.00   50
 15  \w   -103.00 -78.00   0.50    0.50    --  -76.65 149.00 -87.00   50
 16  \w   -110.00 -85.00   0.50    0.50    --  -76.65-149.00-134.00   50
 17  \w    -73.00 -47.00   0.50    0.50    --  -76.65 124.00 108.00   52
 18  \w     -3.00  22.00   0.50    0.50    --    6.00  97.00  20.12   50
 19  \w    -47.00 -22.00   0.50    0.50    --  -10.00 141.00 109.21   50
 20  \w    -46.00 -21.00   0.50    0.50    --  -10.00 138.00-165.06   50
 21  \w      7.00  32.00   0.50    0.50    --   14.00  93.00-166.22   50
 22  \w     16.00  41.00   0.50    0.50    --   18.00  85.00  93.34   50
 23  \w    -42.00 -15.00   0.50    0.50    --  -18.00 120.00 -10.72   54
 24  \w     17.00  42.00   0.50    0.50    --   22.00  90.00 -50.23   50
 25  \w     17.00  42.00   0.50    0.50    --   22.00  90.00-113.32   50
 26  \w     17.00  42.00   0.50    0.50    --   22.00  90.00 -41.57   50
 27  \w     17.00  42.00   0.50    0.50    --   22.00  90.00  23.39   50
 28  \w     17.00  42.00   0.50    0.50    --   22.00  90.00 146.55   50
 29  \w     17.00  42.00   0.50    0.50    --   22.00  90.00 115.86   50
 30  \w     17.00  42.00   0.50    0.50    --   22.00  90.00-144.60   50
 31  \w     33.00  58.00   0.50    0.50    --   26.00  70.00 102.80   50
 32  \w     31.00  56.00   0.50    0.50    --   26.00  75.00  -3.45   50
 33  \w     31.00  56.00   0.50    0.50    --   26.00  74.00 136.95   50
 34  \w     29.00  54.00   0.50    0.50    --   26.00  77.00 167.38   50
 35  \w     29.00  54.00   0.50    0.50    --   26.00  77.00 -40.55   50
 36  \w     33.00  58.00   0.50    0.50    --   26.00  70.00  29.06   50
 37  \w     34.00  59.00   0.50    0.50    --   30.00  76.00-164.32   50
 38  \w     35.00  60.00   0.50    0.50    --   30.00  75.00 -68.20   50
 39  \w     33.00  58.00   0.50    0.50    --   30.00  77.00-138.14   50
 40  \w    -61.00 -35.00   0.50    0.50    --  -30.00 -73.00-107.84   52
 41  \w     35.00  60.00   0.50    0.50    --   30.00  75.00-104.73   50
 42  \w    -65.00 -39.00   0.50    0.50    --  -34.00 -77.00 -60.20   52
 43  \w    -66.00 -41.00   0.50    0.50    --  -34.00 -69.00 107.61   50
 44  \w     39.00  64.00   0.50    0.50    --   34.00  74.00-157.96   50
 45  \w     42.00  67.00   0.50    0.50    --   34.00  66.00   5.75   50
 46  \w     37.00  62.00   0.50    0.50    --   34.00  77.00-136.64   50
 47  \w     38.00  63.00   0.50    0.50    --   34.00  76.00 -94.38   50
 48  \w     44.00  69.00   0.50    0.50    --   38.00  72.00-109.53   50
 49  \w    -70.00 -44.00   0.50    0.50    --  -38.00 -76.00 118.90   52
 50  \w     43.00  68.00   0.50    0.50    --   38.00  75.00  89.69   50
 51  \w     41.00  66.00   0.50    0.50    --   38.00  77.00  30.32   50
 52  \w     41.00  66.00   0.50    0.50    --   38.00  77.00 -79.10   50
 53  \w     43.00  68.00   0.50    0.50    --   38.00  75.00  49.81   50
 54  \w     45.00  70.00   0.50    0.50    --   38.00  71.00 -49.48   50
 55  \w     48.00  73.00   0.50    0.50    --   38.00  60.00  10.01   50
 56  \w    -68.00 -42.00   0.50    0.50    --  -38.00 -77.00 151.95   52
 57  \w     41.00  66.00   0.50    0.50    --   38.00  77.00 109.79   50
 58  \w     49.00  74.00   0.50    0.50    --   42.00  71.00  67.23   50
 59  \w     50.00  75.00   0.50    0.50    --   42.00  69.00 -39.85   50
 60  \w     49.00  74.00   0.50    0.50    --   42.00  71.00-143.58   50
 61  \w     50.00  75.00   0.50    0.50    --   42.00  69.00 -86.55   50
 62  \w    -82.00 -56.00   0.50    0.50    --  -42.00 -65.00 107.40   52
 63  \w     51.00  76.00   0.50    0.50    --   42.00  63.00 169.55   50
 64  \w    -75.00 -50.00   0.50    0.50    --  -42.00 -65.00 119.39   50
 65  \w     48.00  73.00   0.50    0.50    --   42.00  72.00-100.31   50
 66  \w     51.00  76.00   0.50    0.50    --   42.00  62.00 -14.29   50
 67  \w     47.00  72.00   0.50    0.50    --   42.00  74.00   8.87   50
 68  \w     49.00  74.00   0.50    0.50    --   42.00  70.00-158.54   50
 69  \w    -72.00 -47.00   0.50    0.50    --  -42.00 -73.00 -12.17   50
 70  \w     52.00  77.00   0.50    0.50    --   46.00  72.00   7.12   50
 71  \w     53.00  78.00   0.50    0.50    --   46.00  71.00-106.95   50
 72  \w     53.00  78.00   0.50    0.50    --   46.00  71.00  33.34   50
 73  \w     54.00  79.00   0.50    0.50    --   46.00  67.00 -36.24   50
 74  \w     53.00  78.00   0.50    0.50    --   46.00  70.00 -87.55   50
 75  \w     53.00  78.00   0.50    0.50    --   46.00  71.00-121.41   50
 76  \w     53.00  78.00   0.50    0.50    --   46.00  70.00  54.93   50
 77  \w     53.00  78.00   0.50    0.50    --   46.00  70.00  69.01   50
 78  \w     53.00  78.00   0.50    0.50    --   46.00  71.00-139.22   50
 79  \w     54.00  79.00   0.50    0.50    --   46.00  67.00 -57.18   50
 80  \w     53.00  78.00   0.50    0.50    --   46.00  70.00  46.34   50
 81  \w     57.00  82.00   0.50    0.50    --   50.00  70.00-169.11   50
 82  \w     58.00  83.00   0.50    0.50    --   50.00  69.00  69.87   50
 83  \w     57.00  82.00   0.50    0.50    --   50.00  71.00  93.59   50
 84  \w     57.00  82.00   0.50    0.50    --   50.00  70.00-152.09   50
 85  \w     57.00  82.00   0.50    0.50    --   50.00  71.00 105.75   50
 86  \w     60.00  85.00   0.50    0.50    --   50.00  60.00 160.59   50
 87  \w     58.00  83.00   0.50    0.50    --   50.00  69.00  57.24   50
 88  \w     57.00  82.00   0.50    0.50    --   50.00  70.00-122.46   50
 89  \w    -83.00 -57.00   0.50    0.50    --  -50.00 -70.00  54.75   52
 90  \w     57.00  82.00   0.50    0.50    --   50.00  71.00  -6.34   50
 91  \w     57.00  82.00   0.50    0.50    --   50.00  70.00  11.07   50
 92  \w     58.00  83.00   0.50    0.50    --   50.00  67.00 -70.65   50
 93  \w     62.00  87.00   0.50    0.50    --   54.00  69.00  77.49   50
 94  \w     61.00  86.00   0.50    0.50    --   54.00  70.00-136.51   50
 95  \w     61.00  86.00   0.50    0.50    --   54.00  70.00-169.52   50
 96  \w     61.00  86.00   0.50    0.50    --   54.00  71.00 109.83   50
 97  \w     61.00  86.00   0.50    0.50    --   54.00  70.00  -3.69   50
 98  \w     60.00  85.00   0.50    0.50    --   54.00  72.00 118.30   50
 99  \w     64.00  89.00   0.50    0.50    --   54.00  59.00 -27.49   50
100  \w    -86.00 -61.00   0.50    0.50    --  -54.00 -69.00-131.37   50
101  \w     63.00  88.00   0.50    0.50    --   54.00  63.00  78.40   50
102  \w     59.00  84.00   0.50    0.50    --   54.00  74.00 146.36   50
103  \w     64.00  89.00   0.50    0.50    --   54.00  60.00 -21.08   50
104  \w     62.00  87.00   0.50    0.50    --   54.00  68.00 178.70   50
105  \w     61.00  86.00   0.50    0.50    --   54.00  70.00  14.02   50
106  \w     61.00  86.00   0.50    0.50    --   54.00  70.00-115.68   50
107  \w     61.00  86.00   0.50    0.50    --   54.00  70.00-144.81   50
108  \w     63.00  96.00   0.50    0.50    --   54.00  61.00 -33.99   66
109  \w     63.00  88.00   0.50    0.50    --   54.00  61.00 -47.55   50
110  \w     65.00  90.00   0.50    0.50    --   58.00  70.00-116.19   50
111  \w     64.00  89.00   0.50    0.50    --   58.00  72.00 -33.17   50
112  \w     66.00  91.00   0.50    0.50    --   58.00  69.00  36.26   50
113  \w     67.00  92.00   0.50    0.50    --   58.00  62.00  67.13   50
114  \w     67.00  93.00   0.50    0.50    --   58.00  62.00 176.05   52
115  \w     65.00  90.00   0.50    0.50    --   58.00  70.00  93.86   50
116  \w     65.00  90.00   0.50    0.50    --   58.00  70.00-134.72   50
117  \w     64.00  89.00   0.50    0.50    --   58.00  72.00 122.07   50
118  \w     66.00  91.00   0.50    0.50    --   58.00  68.00 -88.07   50
119  \w     69.00  94.00   0.50    0.50    --   62.00  70.00   5.39   50
120  \w     71.00  96.00   0.50    0.50    --   62.00  62.00  51.19   50
121  \w   -103.00 -72.00   0.50    0.50    --  -62.00 -58.00-172.39   62
122  \w     70.00  95.00   0.50    0.50    --   62.00  69.00  74.86   50
123  \w     69.00  94.00   0.50    0.50    --   62.00  71.00  95.79   50
124  \w     69.00  94.00   0.50    0.50    --   62.00  71.00 -12.14   50
125  \w     69.00  94.00   0.50    0.50    --   62.00  71.00-172.65   50
126  \w    -97.00 -71.00   0.50    0.50    --  -62.00 -62.00  18.65   52
127  \w     70.00  95.00   0.50    0.50    --   62.00  69.00  70.27   50
128  \w     69.00  96.00   0.50    0.50    --   62.00  72.00 -32.16   54
129  \w    -98.00 -72.00   0.50    0.50    --  -62.00 -62.00 -86.86   52
130  \w     69.00  94.00   0.50    0.50    --   62.00  70.00 -81.76   50
131  \w     69.00  94.00   0.50    0.50    --   62.00  70.00 -90.60   50
132  \w     69.00  94.00   0.50    0.50    --   62.00  70.00  80.09   50
133  \w     69.00  94.00   0.50    0.50    --   62.00  70.00  90.99   50
134  \w     25.00  50.00   0.50    0.50    --   62.92 -95.00-150.00   50
135  \w     26.00  90.00   0.50    0.50    --   62.92   0.00 -60.00  128
136  \w     70.00  99.00   0.50    0.50    --   62.92   0.00-180.00   58
137  \w     31.00  58.00   0.50    0.50    --   62.92   0.00-180.00   54
138  \w     29.00  60.00   0.50    0.50    --   62.92 -95.00-120.00   62
139  \w     26.00  57.00   0.50    0.50    --   62.92 -95.00 -90.00   62
140  \w     26.00  93.00   0.50    0.50    --   62.92   0.00 120.00  134
141  \w     23.00  74.00   0.50    0.50    --   62.92-125.00 120.00  102
142  \w    -68.00 -23.00   0.50    0.50    --  -63.82 125.00  60.00   90
143  \w    -80.00 -35.00   0.50    0.50    --  -63.82 125.00 -30.00   90
144  \w    -93.00 -63.00   0.50    0.50    --  -63.82   0.00  30.00   60
145  \w    -90.00 -37.00   0.50    0.50    --  -63.82 125.00   0.00  106
146  \w    -57.00 -26.00   0.50    0.50    --  -63.82   0.00  30.00   62
147  \w   -101.00 -75.00   0.50    0.50    --  -66.00 -60.00 -73.57   52
148  \w   -100.00 -75.00   0.50    0.50    --  -66.00 -60.00 -80.16   50
149  \w   -101.00 -75.00   0.50    0.50    --  -66.00 -68.00 131.20   52
150  \w     71.00  96.00   0.50    0.50    --   66.00  74.00-161.72   50
151  \w     59.00  85.00   0.50    0.50    --   69.24  23.00 -40.93   52
152  \w     89.00 114.00   0.50    0.50    --   69.24  23.00 -40.93   50
153  \w   -102.00 -76.00   0.50    0.50    --  -70.00 -74.00-105.43   52
154  \w     75.00 101.00   0.50    0.50    --   70.00  74.00-131.29   52
155  \w   -101.00 -75.00   0.50    0.50    --  -70.00 -73.00 176.74   52
156  \w   -101.00 -75.00   0.50    0.50    --  -70.00 -74.00  95.36   52
157  \w   -103.00 -77.00   0.50    0.50    --  -70.00 -71.00  47.78   52
158  \w   -101.00 -76.00   0.50    0.50    --  -70.00 -72.00  38.28   50
159  \w   -104.00 -78.00   0.50    0.50    --  -70.00 -72.00 -70.61   52
160  \w     74.00  99.00   0.50    0.50    --   70.00  76.00 117.49   50
161  \w     75.00 100.00   0.50    0.50    --   70.00  74.00-142.08   50
162  \w   -116.00 -88.00   0.50    0.50    --  -70.24 -26.00-118.78   56
163  \w    -59.00 -32.00   0.50    0.50    --  -73.68 125.00 150.00   54
164  \w   -100.00 -65.00   0.50    0.50    --  -73.68 125.00 150.00   70
165  \w    -99.00 -33.00   0.50    0.50    --  -73.68 125.00 -90.00  132
166  \w    -63.00 -37.00   0.50    0.50    --  -73.68 125.00-120.00   52
167  \w   -100.00 -69.00   0.50    0.50    --  -73.68 125.00-120.00   62
168  \w   -110.00 -82.00   0.50    0.50    --  -74.00 -65.00  24.41   56
169  \w   -107.00 -79.00   0.50    0.50    --  -74.00 -74.00 168.10   56
170  \w   -105.00 -79.00   0.50    0.50    --  -74.00 -73.00 -76.19   52
171  \w   -108.00 -79.00   0.50    0.50    --  -74.00 -74.00   1.05   58
172  \w   -108.00 -82.00   0.50    0.50    --  -74.00 -66.00  66.21   52
173  \w   -120.00 -86.00   0.50    0.50    --  -74.00 -42.00 -69.32   68
174  \w     53.00  83.00   0.50    0.50    --   75.56 -95.00 120.00   60
175  \w     44.00  69.00   0.50    0.50    --   75.87-124.00  29.00   50
176  \w   -105.00 -79.00   0.50    0.50    --  -78.00 -80.00-109.23   52
177  \w   -109.00 -79.00   0.50    0.50    --  -78.00 -80.00 -29.42   60
178  \w    -77.00 -50.00   0.50    0.50    --  -78.25 131.00  39.63   54
179  \w   -108.00 -82.00   0.50    0.50    --  -78.25 -87.00 -67.65   52
180  \w   -108.00 -82.00   0.50    0.50    --  -78.25 -76.00 -52.91   52
181  \w   -106.00 -80.00   0.50    0.50    --  -78.25 -80.00  -1.03   52
182  \w   -110.00 -81.00   0.50    0.50    --  -78.25 -77.00 160.96   58
183  \w   -107.00 -82.00   0.50    0.50    --  -78.25 -76.00   0.95   50
184  \w   -106.00 -81.00   0.50    0.50    --  -78.25 -78.00 -39.57   50
185  \w   -109.00 -83.00   0.50    0.50    --  -78.25 132.00  49.95   52
186  \w   -109.00 -83.00   0.50    0.50    --  -78.25 -75.00  13.49   52
187  \w    -63.00 -38.00   0.50    0.50    --  -78.25  60.00  80.90   50
188  \w    -64.00 -39.00   0.50    0.50    --  -78.25  58.00-131.41   50
189  \w    -65.00 -39.00   0.50    0.50    --  -78.25  62.00 -89.87   52
190  \w   -100.00 -43.00   0.50    0.50    --  -78.25 123.00 126.50  114
191  \w   -105.00 -79.00   0.50    0.50    --  -78.25 -83.00 -85.37   52
192  \w   -105.00 -80.00   0.50    0.50    --  -78.25 -80.00 -71.76   50
193  \w   -109.00 -83.00   0.50    0.50    --  -78.25 -78.00  57.50   52
194  \w   -110.00 -81.00   0.50    0.50    --  -78.25 -78.00 169.01   58
195  \w    -73.00 -45.00   0.50    0.50    --  -78.25 130.00  76.52   56
196  \w   -109.00 -77.00   0.50    0.50    --  -78.25 130.00  76.52   64
197  \w    -72.00 -39.00   0.50    0.50    --  -78.25 112.00 109.71   66
198  \w    -66.00 -40.00   0.50    0.50    --  -78.25 102.00 112.29   52
199  \w   -105.00 -79.00   0.50    0.50    --  -78.25 -91.00  47.03   52
200  \w   -106.00 -80.00   0.50    0.50    --  -78.25 -83.00  74.25   52
201  \w   -107.00 -81.00   0.50    0.50    --  -78.25 -77.00  82.06   52
202  \w   -106.00 -80.00   0.50    0.50    --  -78.25 -79.00 -15.31   52
203  \w   -105.00 -79.00   0.50    0.50    --  -78.25 -85.00-112.83   52
204  \w    -67.00 -41.00   0.50    0.50    --  -78.25  62.00-148.06   52
205  \w   -107.00 -81.00   0.50    0.50    --  -78.25 -78.00  94.49   52
206  \w   -112.00 -86.00   0.50    0.50    --  -78.25 -67.00  11.67   52
207  \w   -106.00 -80.00   0.50    0.50    --  -78.25 -80.00-154.46   52
208  \w   -110.00 -81.00   0.50    0.50    --  -78.25 -78.00 154.55   58
209  \w   -113.00 -83.00   0.50    0.50    --  -78.25 -75.00  73.89   60
210  \w   -110.00 -80.00   0.50    0.50    --  -78.25 -80.00 -18.93   60
211  \w   -109.00 -80.00   0.50    0.50    --  -78.25 -79.00-177.40   58
212  \w   -105.00 -80.00   0.50    0.50    --  -78.25 -82.00  77.64   50
213  \w   -113.00 -79.00   0.50    0.50    --  -78.25 -82.00-132.67   68
214  \w   -104.00 -79.00   0.50    0.50    --  -78.25 -85.00-161.27   50
215  \w   -106.00 -81.00   0.50    0.50    --  -78.25 -85.00  72.53   50
216  \w    -64.00 -38.00   0.50    0.50    --  -78.25 138.00 131.75   52
217  \w   -105.00 -79.00   0.50    0.50    --  -78.25 -82.00 128.61   52
218  \w   -105.00 -79.00   0.50    0.50    --  -78.25 -82.00 116.34   52
219  \w   -105.00 -79.00   0.50    0.50    --  -78.25 -91.00 -84.85   52
220  \w   -114.00 -87.00   0.50    0.50    --  -78.25 138.00 131.75   54
221  \w    -68.00 -42.00   0.50    0.50    --  -78.25 116.00  -4.30   52
222  \w   -105.00 -80.00   0.50    0.50    --  -78.25 -88.00  48.14   50
223  \w    -97.00 -63.00   0.50    0.50    --  -78.25 114.00  33.57   68
224  \w   -106.00 -80.00   0.50    0.50    --  -78.25 -83.00 152.97   52
225  \w   -105.00 -79.00   0.50    0.50    --  -78.25 -87.00 115.78   52
226  \w   -104.00 -79.00   0.50    0.50    --  -78.25 -84.00 140.05   50
227  \w   -105.00 -80.00   0.50    0.50    --  -78.25 -82.00 144.13   50
228  \w   -117.00 -91.00   0.50    0.50    --  -78.25 -58.00-137.22   52
229  \w   -110.00 -82.00   0.50    0.50    --  -78.25 -78.00 -45.62   56
230  \w    -79.00 -37.00   0.50    0.50    --  -78.25 118.00   8.27   84
231  \w   -108.00 -79.00   0.50    0.50    --  -78.25 -81.00 -56.16   58
232  \w   -104.00 -79.00   0.50    0.50    --  -78.25 -82.00-143.79   50
233  \w   -106.00 -80.00   0.50    0.50    --  -78.25 -79.00  48.84   52
234  \w    -66.00 -41.00   0.50    0.50    --  -78.25 101.00  86.30   50
235  \w    -69.00 -37.00   0.50    0.50    --  -78.25 132.00  49.95   64
236  \w   -104.00 -79.00   0.50    0.50    --  -78.25 -81.00  41.76   50
237  \w     51.00 117.00   0.50    0.50    --   79.75  13.00-110.05  132
238  \w     48.00 101.00   0.50    0.50    --   79.75-122.00  52.15  106
239  \w     51.00  80.00   0.50    0.50    --   79.75  -4.00-172.82   58
240  \w     75.00 103.00   0.50    0.50    --   79.75-126.00 -63.93   56
241  \w     50.00 112.00   0.50    0.50    --   79.75-133.00 -82.43  124
242  \w     81.00 116.00   0.50    0.50    --   79.75  15.00 125.32   70
243  \w     38.00  69.00   0.50    0.50    --   79.75-126.00 -63.93   62
244  \w     50.00  78.00   0.50    0.50    --   79.75  15.00 125.32   56
245  \w     44.00  91.00   0.50    0.50    --   79.75   4.00  -1.77   94
246  \w     39.00  86.00   0.50    0.50    --   79.75-116.00 -26.39   94
247  \w     40.00  81.00   0.50    0.50    --   79.75  -4.00 -84.96   82
248  \w     92.00 117.00   0.50    0.50    --   79.75  -1.00  41.43   50
249  \w     41.00  81.00   0.50    0.50    --   79.75-117.00  41.27   80
250  \w     43.00  75.00   0.50    0.50    --   79.75  -4.00  60.89   64
251  \w     56.00  81.00   0.50    0.50    --   79.75  -1.00  41.43   50
252  \w     77.00 106.00   0.50    0.50    --   79.75-123.00  20.91   58
253  \w     45.00  94.00   0.50    0.50    --   79.75   1.00-142.34   98
254  \w     39.00  69.00   0.50    0.50    --   79.75-125.00 -26.36   60
255  \w     66.00 118.00   0.50    0.50    --   79.75  23.00 -92.06  104
256  \w     90.00 117.00   0.50    0.50    --   79.75  36.00  69.48   54
257  \w     40.00 110.00   0.50    0.50    --   79.75-129.00 134.21  140
258  \w     44.00  86.00   0.50    0.50    --   79.75-120.00 -64.92   84
259  \w     42.00 110.00   0.50    0.50    --   79.75-129.00  15.65  136
260  \w     52.00 101.00   0.50    0.50    --   79.75   2.00 -56.21   98
261  \w     92.00 117.00   0.50    0.50    --   79.75  43.00  15.77   50
262  \w     39.00  76.00   0.50    0.50    --   79.75-117.00  20.41   74
263  \w     48.00 116.00   0.50    0.50    --   79.75  -2.00 109.11  136
264  \w     50.00 120.00   0.50    0.50    --   79.75  13.00  31.87  140
265  \w     76.00 104.00   0.50    0.50    --   79.75  24.00 -28.50   56
266  \w     90.00 120.00   0.50    0.50    --   79.75  36.00 -83.02   60
267  \w     41.00  95.00   0.50    0.50    --   79.75-120.00  -7.71  108
268  \w     48.00  73.00   0.50    0.50    --   79.75  -4.00 -34.04   50
269  \w     42.00 100.00   0.50    0.50    --   79.75-119.00 -42.55  116
270  \w     41.00 109.00   0.50    0.50    --   79.75-127.00  75.36  136
271  \w    101.00 126.00   0.50    0.50    --   79.75  36.00 154.98   50
272  \w     66.00 107.00   0.50    0.50    --   79.75  23.00 167.02   82
273  \w     65.00  91.00   0.50    0.50    --   79.75  21.00  84.90   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0194120000
_diffrn_orient_matrix_UB_12      0.0776980000
_diffrn_orient_matrix_UB_13      0.0274824000
_diffrn_orient_matrix_UB_21      -0.0166520000
_diffrn_orient_matrix_UB_22      -0.0275315000
_diffrn_orient_matrix_UB_23      0.0721603000
_diffrn_orient_matrix_UB_31      0.1405791000
_diffrn_orient_matrix_UB_32      -0.0054988000
_diffrn_orient_matrix_UB_33      -0.0067069000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            280021
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.547
_diffrn_reflns_theta_min         2.223
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.806
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       prism
_exptl_crystal_F_000             1566
_exptl_crystal_recrystallization_method THF/pentane
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         16934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+2.2514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15059
_reflns_number_total             16934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06104g2.cif
_cod_data_source_block           mh_341_meoxcufe1
_cod_depositor_comments          'Adding full bibliography for 7134281.cif.'
_cod_database_code               7134281
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         C89H95CuF3FeN8O11P2S
_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.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C21(H21), C22(H22), C23(H23),
 C24(H24), C36(H36), C37(H37), C38(H38), C42(H42), C43(H43), C44(H44), C50(H50),
  C51(H51), C53(H53), C54(H54), C57(H57), C58(H58), C60(H60), C61(H61),
 C64(H64), C65(H65), C67(H67), C68(H68), C71(H71), C72(H72), C74(H74), C75(H75)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C55(H55A,H55B,H55C),
 C62(H62A,H62B,H62C), C69(H69A,H69B,H69C), C76(H76A,H76B,H76C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 248 electrons were found in a volume of 1003\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 3[C4H8O] per formula unit which account for 240 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              5811
_shelx_hkl_checksum              58454
_shelx_fab_checksum              72727
_olex2_date_sample_data_collection 2023-12-14
_olex2_date_sample_submission    2023-12-14
_olex2_submission_original_sample_id MH_341
_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 1.901
_oxdiff_exptl_absorpt_empirical_full_min 0.628