Synthesis, structure and redox properties of single-atom bridged diuranium complexes supported by aryloxides.
Hsueh, Fang-Che; Barluzzi, Luciano; Rajeshkumar, Thayalan; Scopelliti, Rosario; Zivkovic, Ivica; Maron, Laurent; Mazzanti, Marinella; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13416–13426; doi:10.1039/d4dt01819b

data_7716709
_publ_section_title
;
 Synthesis, structure and redox properties of single-atom bridged
 diuranium complexes supported by aryloxides.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13416
_journal_page_last               13426
_journal_paper_doi               10.1039/d4dt01819b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C84 H126 O6 S U2, 2(C18 H36 K N2 O6), 4[C4H8O]'
_chemical_formula_sum            'C120 H198 K2 N4 O18 S U2'
_chemical_formula_weight         2571.13
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-06-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-06-12 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                79.8697(7)
_cell_angle_beta                 80.6323(6)
_cell_angle_gamma                89.8128(7)
_cell_formula_units_Z            2
_cell_length_a                   14.45571(11)
_cell_length_b                   17.05206(17)
_cell_length_c                   29.72010(19)
_cell_measurement_reflns_used    85398
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      74.3600
_cell_measurement_theta_min      2.6020
_cell_volume                     7113.18(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(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 0.998
_diffrn_measured_fraction_theta_max 0.959
_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     27.00  52.00   0.50    0.20    --   59.82-119.00-103.00   50
  2  \w     71.00  96.00   0.50    0.20    --   59.82-157.00 101.00   50
  3  \w    -77.00 -52.00   0.50    0.20    --  -62.25 119.00 -18.00   50
  4  \w   -100.00 -75.00   0.50    0.20    --  -62.25-157.00 101.00   50
  5  \w    -95.00 -70.00   0.50    0.20    --  -62.25 157.00 136.00   50
  6  \w   -105.00 -80.00   0.50    0.20    --  -71.33-157.00 101.00   50
  7  \w    -86.00 -61.00   0.50    0.20    --  -71.33 119.00 -18.00   50
  8  \w     39.00  64.00   0.50    0.80    --   71.95-119.00-103.00   50
  9  \w     72.00 109.00   0.50    0.80    --   71.95 157.00 136.00   74
 10  \w     55.00  80.00   0.50    0.80    --   73.61-157.00 101.00   50
 11  \w   -106.00 -81.00   0.50    0.80    --  -76.05 157.00 136.00   50
 12  \w    -91.00 -66.00   0.50    0.80    --  -76.05 119.00 -18.00   50
 13  \w   -111.00 -60.00   0.50    0.80    --  -76.05-157.00 101.00  102
 14  \w     35.00 109.00   0.50    0.80    --   81.25-119.00-103.00  148
 15  \w     63.00  88.00   0.50    0.80    --   81.25-157.00 101.00   50
 16  \w     64.00  89.00   0.50    0.80    --   81.25 157.00 136.00   50
 17  \w     90.00 115.00   0.50    0.80    --   81.25 119.00 -18.00   50
 18  \w    -11.00  14.00   0.50    0.20    --    4.00 101.00 177.69   50
 19  \w    -26.00   0.00   0.50    0.20    --   -8.00 107.00 -92.24   52
 20  \w    -34.00  -9.00   0.50    0.20    --   -8.00 116.00 162.53   50
 21  \w    -40.00  -6.00   0.50    0.20    --  -16.00 113.00 -51.22   68
 22  \w     12.00  37.00   0.50    0.20    --   20.00  91.00 -69.86   50
 23  \w     14.00  39.00   0.50    0.20    --   20.00  88.00 107.81   50
 24  \w     15.00  40.00   0.50    0.20    --   20.00  87.00  -2.16   50
 25  \w     15.00  40.00   0.50    0.20    --   20.00  87.00-119.62   50
 26  \w     11.00  36.00   0.50    0.20    --   20.00  92.00  42.54   50
 27  \w     15.00  40.00   0.50    0.20    --   20.00  87.00-174.90   50
 28  \w     27.00  52.00   0.50    0.20    --   24.00  74.00 158.37   50
 29  \w     29.00  54.00   0.50    0.20    --   28.00  77.00 -19.20   50
 30  \w     29.00  54.00   0.50    0.20    --   28.00  77.00-158.35   50
 31  \w     34.00  59.00   0.50    0.20    --   32.00  76.00  27.49   50
 32  \w     35.00  60.00   0.50    0.20    --   32.00  73.00-169.45   50
 33  \w     33.00  58.00   0.50    0.20    --   32.00  77.00 -81.61   50
 34  \w     33.00  58.00   0.50    0.20    --   32.00  77.00-113.48   50
 35  \w     33.00  58.00   0.50    0.20    --   32.00  77.00  -6.37   50
 36  \w     33.00  58.00   0.50    0.20    --   32.00  77.00-131.37   50
 37  \w     34.00  59.00   0.50    0.20    --   32.00  75.00 132.68   50
 38  \w     37.00  62.00   0.50    0.20    --   36.00  77.00-155.63   50
 39  \w     37.00  62.00   0.50    0.20    --   36.00  77.00 -64.64   50
 40  \w     37.00  62.00   0.50    0.20    --   36.00  77.00  71.33   50
 41  \w     37.00  62.00   0.50    0.20    --   36.00  77.00  35.52   50
 42  \w     41.00  66.00   0.50    0.20    --   40.00  77.00 150.12   50
 43  \w     42.00  67.00   0.50    0.20    --   40.00  76.00  90.08   50
 44  \w     42.00  67.00   0.50    0.20    --   40.00  75.00 -13.54   50
 45  \w     42.00  67.00   0.50    0.20    --   40.00  76.00 -48.31   50
 46  \w    -68.00 -43.00   0.50    0.20    --  -40.00 -74.00 -26.16   50
 47  \w     47.00  72.00   0.50    0.20    --   44.00  74.00-130.84   50
 48  \w     46.00  71.00   0.50    0.20    --   44.00  75.00 -38.78   50
 49  \w     46.00  71.00   0.50    0.20    --   44.00  75.00  29.42   50
 50  \w     47.00  72.00   0.50    0.20    --   44.00  73.00 157.80   50
 51  \w     46.00  71.00   0.50    0.20    --   44.00  75.00 117.00   50
 52  \w     46.00  71.00   0.50    0.20    --   44.00  75.00-177.63   50
 53  \w     53.00  78.00   0.50    0.20    --   48.00  69.00  12.98   50
 54  \w     51.00  76.00   0.50    0.20    --   48.00  73.00 -10.70   50
 55  \w     52.00  77.00   0.50    0.20    --   48.00  72.00 128.00   50
 56  \w     52.00  77.00   0.50    0.20    --   48.00  72.00 -87.44   50
 57  \w     57.00  82.00   0.50    0.20    --   52.00  69.00  78.29   50
 58  \w     59.00  84.00   0.50    0.20    --   52.00  64.00 -77.92   50
 59  \w    -82.00 -56.00   0.50    0.20    --  -52.00 -72.00  81.85   52
 60  \w     55.00  80.00   0.50    0.20    --   52.00  73.00-155.61   50
 61  \w     57.00  82.00   0.50    0.20    --   52.00  71.00 -48.70   50
 62  \w     55.00  80.00   0.50    0.20    --   52.00  73.00 -65.52   50
 63  \w     55.00  80.00   0.50    0.20    --   52.00  73.00 -77.16   50
 64  \w     53.00  78.00   0.50    0.20    --   52.00  77.00-121.87   50
 65  \w     53.00  78.00   0.50    0.20    --   52.00  77.00  29.59   50
 66  \w     61.00  86.00   0.50    0.20    --   56.00  71.00  51.09   50
 67  \w     63.00  88.00   0.50    0.20    --   56.00  64.00 160.48   50
 68  \w     59.00  84.00   0.50    0.20    --   56.00  73.00 -41.57   50
 69  \w     62.00  87.00   0.50    0.20    --   56.00  67.00-148.19   50
 70  \w     59.00  84.00   0.50    0.20    --   56.00  74.00 136.53   50
 71  \w     60.00  87.00   0.50    0.20    --   56.00  72.00  11.34   54
 72  \w     61.00  86.00   0.50    0.20    --   56.00  70.00 170.40   50
 73  \w     59.00  84.00   0.50    0.20    --   56.00  74.00-170.53   50
 74  \w     11.00  37.00   0.50    0.20    --   59.82 -30.00-150.00   52
 75  \w     11.00  36.00   0.50    0.20    --   59.82 -30.00 150.00   50
 76  \w     11.00  36.00   0.50    0.20    --   59.82 -30.00 -90.00   50
 77  \w     11.00  36.00   0.50    0.20    --   59.82 -30.00  60.00   50
 78  \w     11.00  37.00   0.50    0.20    --   59.82 -30.00-120.00   52
 79  \w     11.00  36.00   0.50    0.20    --   59.82 -30.00 120.00   50
 80  \w     63.00  98.00   0.50    0.20    --   60.00  74.00 112.01   70
 81  \w    -89.00 -64.00   0.50    0.20    --  -60.00 -71.00 -96.22   50
 82  \w     64.00  89.00   0.50    0.20    --   60.00  72.00  58.62   50
 83  \w     65.00  94.00   0.50    0.20    --   60.00  71.00  -0.50   58
 84  \w     65.00  90.00   0.50    0.20    --   60.00  70.00  96.26   50
 85  \w     63.00  95.00   0.50    0.20    --   60.00  73.00 -20.76   64
 86  \w   -100.00 -71.00   0.50    0.20    --  -64.00 -61.00-114.69   58
 87  \w     69.00  94.00   0.50    0.20    --   64.00  71.00-119.45   50
 88  \w     68.00 101.00   0.50    0.20    --   64.00  72.00 139.20   66
 89  \w     67.00  95.00   0.50    0.20    --   64.00  73.00  10.33   56
 90  \w     67.00  98.00   0.50    0.20    --   64.00  73.00-177.46   62
 91  \w    -96.00 -71.00   0.50    0.20    --  -68.00 -74.00  27.68   50
 92  \w    -99.00 -72.00   0.50    0.20    --  -68.00 -72.00  50.35   54
 93  \w     70.00  96.00   0.50    0.20    --   68.00  75.00 147.32   52
 94  \w   -100.00 -74.00   0.50    0.20    --  -68.00 -72.00 156.89   52
 95  \w   -104.00 -72.00   0.50    0.20    --  -68.00 -72.00 -41.20   64
 96  \w     70.00 104.00   0.50    0.20    --   68.00  75.00-155.55   68
 97  \w     70.00  95.00   0.50    0.20    --   68.00  75.00  69.83   50
 98  \w     71.00  96.00   0.50    0.20    --   68.00  73.00-135.87   50
 99  \w     71.00 100.00   0.50    0.20    --   68.00  73.00  21.82   58
100  \w     26.00  88.00   0.50    0.80    --   71.95-125.00-120.00  124
101  \w     32.00  83.00   0.50    0.80    --   71.95 -95.00-180.00  102
102  \w     32.00  69.00   0.50    0.80    --   71.95 -95.00 -90.00   74
103  \w     32.00  62.00   0.50    0.80    --   71.95 -95.00 -30.00   60
104  \w   -102.00 -76.00   0.50    0.20    --  -72.00 -71.00 -84.79   52
105  \w   -104.00 -75.00   0.50    0.20    --  -72.00 -73.00 -18.73   58
106  \w   -100.00 -75.00   0.50    0.20    --  -72.00 -73.00-172.53   50
107  \w    -99.00 -73.00   0.50    0.20    --  -72.00 -77.00-111.43   52
108  \w   -104.00 -76.00   0.50    0.20    --  -72.00 -72.00  95.59   56
109  \w   -105.00 -74.00   0.50    0.20    --  -72.00 -75.00 -54.99   62
110  \w     34.00 104.00   0.50    0.80    --   73.61-125.00 150.00  140
111  \w     35.00  68.00   0.50    0.80    --   73.61 -95.00  60.00   66
112  \w   -105.00 -78.00   0.50    0.80    --  -76.00 -75.00  45.37   54
113  \w   -114.00 -79.00   0.50    0.80    --  -76.00 -73.00 122.31   70
114  \w   -107.00 -35.00   0.50    0.80    --  -76.05 125.00 -60.00  144
115  \w   -121.00 -82.00   0.50    0.80    --  -76.05-125.00-120.00   78
116  \w   -122.00 -85.00   0.50    0.80    --  -76.05-125.00 -60.00   74
117  \w   -121.00 -90.00   0.50    0.80    --  -76.05-125.00 120.00   62
118  \w   -115.00 -76.00   0.50    0.80    --  -76.05-125.00-150.00   78
119  \w   -122.00 -84.00   0.50    0.80    --  -76.05-125.00  30.00   76
120  \w   -122.00 -81.00   0.50    0.80    --  -76.05-125.00   0.00   82
121  \w   -113.00 -80.00   0.50    0.80    --  -76.60 -73.00-129.52   66
122  \w   -112.00 -83.00   0.50    0.80    --  -76.60 -64.00  75.89   58
123  \w   -113.00 -80.00   0.50    0.80    --  -76.60 -73.00 -63.70   66
124  \w   -109.00 -83.00   0.50    0.80    --  -76.60 -70.00 -91.75   52
125  \w     83.00 126.00   0.50    0.80    --   81.25 125.00-180.00   86
126  \w     83.00 116.00   0.50    0.80    --   81.25 125.00-150.00   66
127  \w     49.00  75.00   0.50    0.80    --   81.25 -95.00 150.00   52
128  \w     86.00 111.00   0.50    0.80    --   81.25-125.00   0.00   50
129  \w     41.00  67.00   0.50    0.80    --   81.25-125.00   0.00   52
130  \w     86.00 111.00   0.50    0.80    --   81.25-125.00-180.00   50
131  \w     41.00  67.00   0.50    0.80    --   81.25-125.00-180.00   52
132  \w     88.00 113.00   0.50    0.80    --   81.25 125.00-120.00   50
133  \w     81.00 120.00   0.50    0.80    --   81.25 125.00  90.00   78
134  \w     42.00 111.00   0.50    0.80    --   81.25-125.00 -30.00  138
135  \w     39.00 111.00   0.50    0.80    --   81.25-125.00 120.00  144
136  \w     83.00 127.00   0.50    0.80    --   81.25 125.00   0.00   88
137  \w     87.00 125.00   0.50    0.80    --   81.25 125.00  30.00   76
138  \w     90.00 126.00   0.50    0.80    --   81.25 125.00 -90.00   72
139  \w     79.00 123.00   0.50    0.80    --   81.25 125.00 -60.00   88
140  \w     83.00 121.00   0.50    0.80    --   81.25 125.00  60.00   76
141  \w     84.00 120.00   0.50    0.80    --   81.25 125.00 120.00   72
142  \w     36.00 111.00   0.50    0.80    --   81.25-125.00  60.00  150
;
_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      -0.0318167000
_diffrn_orient_matrix_UB_12      -0.0846040000
_diffrn_orient_matrix_UB_13      0.0254953000
_diffrn_orient_matrix_UB_21      -0.0130822000
_diffrn_orient_matrix_UB_22      -0.0235488000
_diffrn_orient_matrix_UB_23      -0.0463370000
_diffrn_orient_matrix_UB_31      0.1024257000
_diffrn_orient_matrix_UB_32      -0.0267597000
_diffrn_orient_matrix_UB_33      -0.0072777000
_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  0.0760
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            244318
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.747
_diffrn_reflns_theta_min         2.633
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.447
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_description       prism
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.183
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         28387
_refine_ls_number_restraints     919
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0596P)^2^+16.0807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21087
_reflns_number_total             28387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01819b2.cif
_cod_data_source_block           ah126
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716706--7716710.cif.
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_cod_database_code               7716709
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C136 H230 K2 N4 O22 S U2'
_shelx_estimated_absorpt_t_max   0.755
_shelx_estimated_absorpt_t_min   0.444
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O17-C116 = O16-C112 = O13-C105
 1.42 with sigma of 0.02
 O17-C117 = O18-C118 = O18-C119 = O16-C113 = O15-C111 = O15-C110 = O13-C104 =
 O14-C106 = O14-C107
 1.43 with sigma of 0.02
 N3-C115
 1.45 with sigma of 0.02
 N3-C114 = N3-C103 = N4-C120
 1.47 with sigma of 0.02
 N4-C108
 1.48 with sigma of 0.02
 C115-C116 = C110-C109
 1.51 with sigma of 0.02
 N4-C109
 1.46 with sigma of 0.02
 C117-C118 = C112-C111 = C105-C106
 1.49 with sigma of 0.02
 C119-C120 = C114-C113 = C103-C104 = C107-C108
 1.5 with sigma of 0.02
 C99-C100 = C94-C93 = C87-C88
 1.49 with sigma of 0.02
 C101-C102 = C96-C95 = C85-C86 = C89-C90
 1.5 with sigma of 0.02
 N1-C97
 1.45 with sigma of 0.02
 O11-C98 = O10-C94 = O7-C87
 1.42 with sigma of 0.02
 N2-C91
 1.46 with sigma of 0.02
 O11-C99 = O12-C100 = O12-C101 = O10-C95 = O9-C93 = O9-C92 = O7-C86 = O8-C88 =
 O8-C89
 1.43 with sigma of 0.02
 N1-C96 = N1-C85 = N2-C102
 1.47 with sigma of 0.02
 C97-C98 = C92-C91
 1.51 with sigma of 0.02
 N2-C90
 1.48 with sigma of 0.02
 O17-C118
 2.37 with sigma of 0.04
 O13-C103
 2.4 with sigma of 0.04
 O17-C115 = O15-C109 = O14-C105
 2.39 with sigma of 0.04
 N3-C113 = N4-C119
 2.48 with sigma of 0.04
 O18-C117 = O18-C120 = O16-C114 = O16-C111 = O15-C112 = O13-C106 = O14-C108
 2.38 with sigma of 0.04
 N3-C116 = N3-C104 = N4-C110 = N4-C107
 2.49 with sigma of 0.04
 O11-C97 = O9-C91 = O8-C87
 2.39 with sigma of 0.04
 O12-C99 = O12-C102 = O10-C96 = O10-C93 = O9-C94 = O7-C88 = O8-C90
 2.38 with sigma of 0.04
 N1-C98 = N1-C86 = N2-C92 = N2-C89
 2.49 with sigma of 0.04
 O11-C100
 2.37 with sigma of 0.04
 O7-C85
 2.4 with sigma of 0.04
 N1-C95 = N2-C101
 2.48 with sigma of 0.04
 H11J-H10L
 2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O7 \\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O15 \\sim O16 \\sim
O13 \\sim O14 \\sim O17 \\sim O18 \\sim K1 \\sim K2 \\sim N1 \\sim N2 \\sim N3
\\sim N4 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim
C56 \\sim C57 \\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim
C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim
C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim
C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim
C96 \\sim C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103
\\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C109 \\sim C110
\\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117
\\sim C118 \\sim C119 \\sim C120: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B), C88(H88A,H88B), C89(H89A,
 H89B), C90(H90A,H90B), C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B),
 C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B),
  C99(H99A,H99B), C100(H10D,H10E), C101(H10F,H10G), C102(H10H,H10I), C103(H10J,
 H10K), C104(H10L,H10M), C105(H10N,H10O), C106(H10P,H10Q), C107(H10R,H10S),
 C108(H10T,H10U), C109(H10V,H10W), C110(H11A,H11B), C111(H11C,H11D), C112(H11E,
 H11F), C113(H11G,H11H), C114(H11I,H11J), C115(H11K,H11L), C116(H11M,H11N),
 C117(H11O,H11P), C118(H11Q,H11R), C119(H11S,H11T), C120(H12D,H12E)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C31(H31), C32(H32),
 C33(H33), C45(H45), C46(H46), C47(H47), C59(H59), C60(H60), C61(H61), C73(H73),
  C74(H74), C75(H75)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C),
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,
 H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C)
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_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              39759
_shelx_fab_checksum              99754
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
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_oxdiff_exptl_absorpt_empirical_full_max 5.359
_oxdiff_exptl_absorpt_empirical_full_min 0.281