Tris(carbene)borates; alternatives to cyclopentadienyls in organolanthanide chemistry.
Price, Amy N.; Gupta, Ankur K.; de Jong, Wibe A.; Arnold, Polly L.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00718a

data_7712812
_publ_section_title
;
 Tris(carbene)borates; alternatives to cyclopentadienyls in
 organolanthanide chemistry.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00718a
_journal_year                    2023
_chemical_formula_moiety         'C46 H48 B2 Ce N14, C7 H8'
_chemical_formula_sum            'C53 H56 B2 Ce N14'
_chemical_formula_weight         1050.85
_chemical_name_systematic
'bis-phenyl(tris(3-methylimidazol-1-yl-2-ylidene)borate (2,2'-bipyridyl radical anion) cerium(iii) toluene solvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-26
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-12 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.4313(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.31031(17)
_cell_length_b                   8.65621(4)
_cell_length_c                   22.48352(12)
_cell_measurement_reflns_used    121696
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3120
_cell_measurement_theta_min      3.2280
_cell_volume                     5012.44(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -43.00  25.00   0.50    0.14    --  -47.95  40.00  -1.00  136
  2  \w   -121.00 -36.00   0.50    0.14    --  -47.95 -40.00-155.00  170
  3  \w     36.00 121.00   0.50    0.14    --   47.95  40.00  -1.00  170
  4  \w    -25.00  44.00   0.50    0.14    --   47.95 -40.00-155.00  138
  5  \w    -39.00 -13.00   0.50    0.54    --  -86.25  40.00  -1.00   52
  6  \w   -140.00-115.00   0.50    0.54    --  -86.25 -40.00-155.00   50
  7  \w    112.00 137.00   0.50    0.54    --  107.75  40.00  -1.00   50
  8  \w     -1.00  25.00   0.50    0.14    --   22.00  77.00 -59.77   52
  9  \w      6.00  31.00   0.50    0.14    --   26.00  71.00 102.12   50
 10  \w      6.00  31.00   0.50    0.14    --   26.00  71.00 170.54   50
 11  \w     11.00  36.00   0.50    0.14    --   30.00  67.00  25.73   50
 12  \w     11.00  36.00   0.50    0.14    --   30.00  67.00  46.55   50
 13  \w     11.00  36.00   0.50    0.14    --   30.00  67.00 -99.19   50
 14  \w     23.00  48.00   0.50    0.14    --   38.00  61.00 -53.26   50
 15  \w     24.00  49.00   0.50    0.14    --   38.00  60.00 -99.58   50
 16  \w     22.00  47.00   0.50    0.14    --   38.00  61.00  97.44   50
 17  \w     22.00  47.00   0.50    0.14    --   38.00  60.00-161.66   50
 18  \w     22.00  47.00   0.50    0.14    --   38.00  61.00 142.77   50
 19  \w     22.00  47.00   0.50    0.14    --   38.00  61.00  -6.66   50
 20  \w    -52.00 -27.00   0.50    0.14    --  -42.00 -59.00 -89.32   50
 21  \w    -52.00 -26.00   0.50    0.14    --  -42.00 -59.00 -64.22   52
 22  \w    -57.00 -27.00   0.50    0.14    --  -42.00 -56.00 151.50   60
 23  \w    -79.00 -13.00   0.50    0.14    --  -47.95 125.00  60.00  132
 24  \w     37.00  82.00   0.50    0.14    --   47.95  19.00-180.00   90
 25  \w     51.00  81.00   0.50    0.14    --   47.95  19.00 -30.00   60
 26  \w     84.00 109.00   0.50    0.14    --   47.95  19.00 -30.00   50
 27  \w     35.00  96.00   0.50    0.14    --   47.95-125.00 120.00  122
 28  \w     34.00  72.00   0.50    0.14    --   47.95  54.00 132.64   76
 29  \w    -68.00 -39.00   0.50    0.14    --  -54.00 -56.00 105.04   58
 30  \w   -124.00 -76.00   0.50    0.14    --  -54.00 -56.00 105.04   96
 31  \w     82.00 119.00   0.50    0.14    --   54.00  56.00  57.34   74
 32  \w     39.00  76.00   0.50    0.14    --   54.00  56.00  57.34   74
 33  \w    -94.00 -43.00   0.50    0.14    --  -58.00 -56.00-111.44  102
 34  \w    -88.00 -43.00   0.50    0.14    --  -58.00 -56.00 -95.45   90
 35  \w    -77.00 -44.00   0.50    0.14    --  -58.00 -54.00 -42.26   66
 36  \w    -78.00 -43.00   0.50    0.14    --  -58.00 -56.00 148.20   70
 37  \w    -70.00 -43.00   0.50    0.14    --  -58.00 -56.00 127.98   54
 38  \w    -82.00 -43.00   0.50    0.14    --  -58.00 -56.00 -59.91   78
 39  \w    -75.00 -44.00   0.50    0.14    --  -58.00 -54.00  85.62   62
 40  \w   -129.00-103.00   0.50    0.14    --  -58.00 -54.00  85.62   52
 41  \w    -70.00 -43.00   0.50    0.14    --  -58.00 -56.00-157.62   54
 42  \w   -103.00 -77.00   0.50    0.14    --  -58.00 -56.00-157.62   52
 43  \w     44.00  70.00   0.50    0.14    --   58.00  56.00 139.06   52
 44  \w    -83.00 -55.00   0.50    0.54    --  -70.00 -55.00  24.73   56
 45  \w    -81.00 -55.00   0.50    0.54    --  -70.00 -55.00  59.73   52
 46  \w    -82.00 -56.00   0.50    0.54    --  -70.00 -54.00-124.44   52
 47  \w    -88.00 -56.00   0.50    0.54    --  -70.00 -54.00  -2.32   64
 48  \w     55.00  81.00   0.50    0.14    --   70.00  56.00 -16.79   52
 49  \w    -93.00 -60.00   0.50    0.54    --  -74.00 -56.00  16.36   66
 50  \w     61.00  88.00   0.50    0.14    --   74.00  52.00-120.27   54
 51  \w    -86.00 -60.00   0.50    0.54    --  -74.00 -55.00  47.26   52
 52  \w    -98.00 -59.00   0.50    0.54    --  -74.00 -55.00-156.92   78
 53  \w   -129.00 -63.00   0.50    0.54    --  -78.00 -56.00 134.96  132
 54  \w    -88.00 -63.00   0.50    0.54    --  -78.00 -56.00-170.73   50
 55  \w    -91.00 -65.00   0.50    0.54    --  -78.00 -56.00-141.13   52
 56  \w    -89.00 -63.00   0.50    0.54    --  -78.00 -56.00  -9.84   52
 57  \w    -89.00 -63.00   0.50    0.54    --  -78.00 -56.00 -64.75   52
 58  \w    -88.00 -63.00   0.50    0.54    --  -78.00 -56.00 -44.16   50
 59  \w   -153.00-127.00   0.50    0.54    --  -82.00 -55.00  90.79   52
 60  \w    -92.00 -67.00   0.50    0.54    --  -82.00 -55.00  90.79   50
 61  \w     14.00 107.00   0.50    0.54    --   86.00-101.00  13.81  186
 62  \w   -159.00-130.00   0.50    0.54    --  -86.25 -54.00 125.73   58
 63  \w   -123.00 -72.00   0.50    0.54    --  -86.25 -54.00 155.36  102
 64  \w   -111.00 -72.00   0.50    0.54    --  -86.25 -55.00  -5.68   78
 65  \w   -123.00 -72.00   0.50    0.54    --  -86.25 -54.00  10.71  102
 66  \w   -103.00 -73.00   0.50    0.54    --  -86.25 -53.00  38.22   60
 67  \w    -97.00 -72.00   0.50    0.54    --  -86.25 -55.00 -39.82   50
 68  \w    -97.00 -72.00   0.50    0.54    --  -86.25 -55.00 111.50   50
 69  \w    -99.00 -73.00   0.50    0.54    --  -86.25 -55.00  79.78   52
 70  \w    -99.00 -73.00   0.50    0.54    --  -86.25 -54.00 -99.32   52
 71  \w    -99.00 -74.00   0.50    0.54    --  -86.25 -55.00-111.01   50
 72  \w    -97.00 -72.00   0.50    0.54    --  -86.25 -55.00 -70.42   50
 73  \w   -107.00 -72.00   0.50    0.54    --  -86.25 -55.00 -19.63   70
 74  \w   -108.00 -72.00   0.50    0.54    --  -86.25 -54.00 125.73   72
 75  \w    -98.00 -72.00   0.50    0.54    --  -86.25 -55.00-124.06   52
 76  \w   -105.00 -72.00   0.50    0.54    --  -86.25 -55.00 -82.14   66
 77  \w    -98.00 -72.00   0.50    0.54    --  -86.25 -53.00 -50.39   52
 78  \w   -115.00 -72.00   0.50    0.54    --  -86.25 -54.00 168.92   86
 79  \w    -97.00 -72.00   0.50    0.54    --  -86.25 -54.00  50.61   50
 80  \w   -102.00 -72.00   0.50    0.54    --  -86.25 -54.00-174.26   60
 81  \w   -103.00 -72.00   0.50    0.54    --  -86.25 -55.00  29.60   62
 82  \w     35.00  70.00   0.50    0.54    --  107.75-125.00 150.00   70
 83  \w     96.00 178.00   0.50    0.54    --  107.75  54.00 -16.76  164
 84  \w     43.00  69.00   0.50    0.54    --  107.75 -61.00 -60.00   52
 85  \w    140.00 166.00   0.50    0.54    --  107.75  45.00 150.00   52
 86  \w    102.00 128.00   0.50    0.54    --  107.75  45.00 150.00   52
 87  \w     91.00 175.00   0.50    0.54    --  107.75  61.00 -60.00  168
 88  \w     91.00 117.00   0.50    0.54    --  107.75  61.00-120.00   52
 89  \w    106.00 163.00   0.50    0.54    --  107.75 125.00 -90.00  114
 90  \w     97.00 132.00   0.50    0.54    --  107.75  45.00  60.00   70
 91  \w     91.00 120.00   0.50    0.54    --  107.75  61.00   0.00   58
 92  \w     81.00 106.00   0.50    0.54    --  107.75 -94.00-150.00   50
 93  \w     39.00  75.00   0.50    0.54    --  107.75 -94.00-150.00   72
 94  \w    135.00 178.00   0.50    0.54    --  107.75  51.00-154.02   86
 95  \w     36.00  71.00   0.50    0.54    --  107.75 -61.00  30.00   70
 96  \w     94.00 119.00   0.50    0.54    --  107.75  51.00-154.02   50
 97  \w    139.00 178.00   0.50    0.54    --  107.75  61.00  90.00   78
 98  \w    126.00 178.00   0.50    0.54    --  107.75  77.00  60.00  104
 99  \w     95.00 175.00   0.50    0.54    --  107.75  45.00-120.00  160
100  \w     37.00  98.00   0.50    0.54    --  107.75-125.00  90.00  122
101  \w     96.00 178.00   0.50    0.54    --  107.75  45.00  30.00  164
102  \w     91.00 121.00   0.50    0.54    --  107.75  61.00  90.00   60
103  \w     36.00 106.00   0.50    0.54    --  107.75 -94.00 -60.00  140
104  \w     91.00 172.00   0.50    0.54    --  107.75  61.00 -30.00  162
105  \w    107.00 155.00   0.50    0.54    --  107.75 125.00-120.00   96
106  \w     35.00  81.00   0.50    0.54    --  107.75-125.00 -90.00   92
107  \w     81.00 106.00   0.50    0.54    --  107.75 -94.00 120.00   50
108  \w     97.00 122.00   0.50    0.54    --  107.75  45.00-180.00   50
109  \w    134.00 160.00   0.50    0.54    --  107.75  45.00-180.00   52
110  \w     53.00 106.00   0.50    0.54    --  107.75 -94.00  30.00  106
111  \w     36.00  69.00   0.50    0.54    --  107.75 -94.00 120.00   66
112  \w     91.00 178.00   0.50    0.54    --  107.75  61.00 150.00  174
113  \w     95.00 152.00   0.50    0.54    --  107.75  45.00  90.00  114
114  \w     39.00 106.00   0.50    0.54    --  107.75 -98.00-155.04  134
115  \w     35.00  73.00   0.50    0.54    --  107.75 -61.00 -30.00   76
116  \w     91.00 129.00   0.50    0.54    --  107.75  61.00-150.00   76
117  \w     36.00  94.00   0.50    0.54    --  107.75-125.00   0.00  116
118  \w     35.00 107.00   0.50    0.54    --  107.75-108.00  17.58  144
119  \w    148.00 175.00   0.50    0.54    --  107.75  45.00 120.00   54
120  \w     96.00 127.00   0.50    0.54    --  107.75  45.00 120.00   62
121  \w     37.00  74.00   0.50    0.54    --  107.75 -94.00 -90.00   74
122  \w     79.00 105.00   0.50    0.54    --  107.75 -94.00 -90.00   52
123  \w     96.00 152.00   0.50    0.54    --  107.75  45.00 -60.00  112
124  \w     91.00 165.00   0.50    0.54    --  107.75  61.00-180.00  148
125  \w     55.00 106.00   0.50    0.54    --  107.75 -94.00  90.00  102
126  \w     91.00 162.00   0.50    0.54    --  107.75  61.00 120.00  142
127  \w    139.00 165.00   0.50    0.54    --  107.75  61.00  30.00   52
128  \w     81.00 106.00   0.50    0.54    --  107.75 -94.00 150.00   50
129  \w     91.00 178.00   0.50    0.54    --  107.75  61.00 -90.00  174
130  \w     91.00 138.00   0.50    0.54    --  107.75  61.00  30.00   94
131  \w     96.00 125.00   0.50    0.54    --  107.75  45.00 -30.00   58
132  \w    137.00 164.00   0.50    0.54    --  107.75  61.00  60.00   54
133  \w     75.00 112.00   0.50    0.54    --  107.75-125.00 150.00   74
134  \w     92.00 126.00   0.50    0.54    --  107.75  61.00  60.00   68
135  \w    126.00 168.00   0.50    0.54    --  107.75  61.00-120.00   84
136  \w     35.00  66.00   0.50    0.54    --  107.75 -94.00 150.00   62
137  \w     36.00 110.00   0.50    0.54    --  107.75-125.00 120.00  148
138  \w     38.00  66.00   0.50    0.54    --  107.75 -61.00   0.00   56
139  \w     37.00 106.00   0.50    0.54    --  107.75 -94.00-120.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0059926000
_diffrn_orient_matrix_UB_12      -0.0605155000
_diffrn_orient_matrix_UB_13      -0.0616409000
_diffrn_orient_matrix_UB_21      -0.0297435000
_diffrn_orient_matrix_UB_22      -0.1479305000
_diffrn_orient_matrix_UB_23      0.0050540000
_diffrn_orient_matrix_UB_31      -0.0515589000
_diffrn_orient_matrix_UB_32      0.0782639000
_diffrn_orient_matrix_UB_33      -0.0381192000
_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  0.0656
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            181665
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.432
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.422
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.033
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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            'dark red'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_preparation
'salt metathesis from K[bipy] and CeTCMe2I in thf'
_exptl_crystal_recrystallization_method 'from toluene/thf'
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9180
_refine_ls_number_restraints     493
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0380P)^2^+1.7646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8897
_reflns_number_total             9180
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00718a2.cif
_cod_data_source_block           pla21033_refinalized_0_83
_cod_database_code               7712812
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ce1 N14 B2 C53 H56 '
_shelx_estimated_absorpt_t_max   0.648
_shelx_estimated_absorpt_t_min   0.146
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C48
 1.51 with sigma of 0.02
 C48-C53 = C48-C49 = C52-C51
 1.39 with sigma of 0.02
 C53-C52 = C51-C50 = C50-C49
 1.38 with sigma of 0.02
 C48-C52
 2.42 with sigma of 0.04
 C53-C51
 2.39 with sigma of 0.04
 C48-C50
 2.41 with sigma of 0.04
 C52-C50 = C51-C49
 2.4 with sigma of 0.04
 C47-C53 = C47-C49
 2.52 with sigma of 0.04
 C48-C53 \\sim C53-C52 \\sim C52-C51 \\sim C51-C50 \\sim C50-C49 \\sim C49-C48
 with sigma of 0.02
 C48-C50 \\sim C48-C52 \\sim C49-C51 \\sim C53-C49 \\sim C52-C50 \\sim C53-C51
 with sigma of 0.04
 C47-C49 \\sim C47-C53
 with sigma of 0.04
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C52-C51 \\sim C52A-C51A
 with sigma of 0.02
 C51-C50 \\sim C51A-C50A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C53-C49 \\sim C53A-C49A
 with sigma of 0.04
 C48-C53 \\sim C48A-C53A
 with sigma of 0.02
 C53-C52 \\sim C53A-C52A
 with sigma of 0.02
 C53-C51 \\sim C53A-C51A
 with sigma of 0.04
 C50-C49 \\sim C50A-C49A
 with sigma of 0.02
 C52-C50 \\sim C52A-C50A
 with sigma of 0.04
 C47-C53 \\sim C47A-C53A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C48-C52 \\sim C48A-C52A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.04
 C51-C49 \\sim C51A-C49A
 with sigma of 0.04
3. Restrained planarity
 C47, C48, C53, C52, C51, C50, C49
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C47A \\sim C47 \\sim C48 \\sim C53 \\sim C49 \\sim C52 \\sim C50 \\sim C51
\\sim C49A \\sim C50A \\sim C53A \\sim C51A \\sim C52A \\sim C48A: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
Uanis(C47A) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq,
Uanis(C53A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C52A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C51) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
5. Rigid body (RIGU) restrains
 C47, C48, C53, C52, C51, C50, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47A, C48A, C53A, C52A, C51A, C50A, C49A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(C48A)=Sof(C49A)=Sof(H49A)=
 Sof(C50A)=Sof(H50A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=
 Sof(H53A)=1-FVAR(1)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(C48)=Sof(C53)=Sof(H53)=Sof(C52)=
 Sof(H52)=Sof(C51)=Sof(H51)=Sof(C50)=Sof(H50)=Sof(C49)=Sof(H49)=FVAR(1)
7.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C25(H25), C18(H18), C8(H8), C46(H46), C9(H9), C28(H28),
 C24(H24), C42(H42), C31(H31), C23(H23), C27(H27), C45(H45), C26(H26), C12(H12),
  C43(H43), C34(H34), C15(H15), C40(H40), C36(H36), C32(H32), C11(H11),
 C33(H33), C17(H17), C44(H44), C14(H14), C38(H38), C37(H37), C39(H39), C53(H53),
  C52(H52), C51(H51), C50(H50), C49(H49), C49A(H49A), C50A(H50A), C51A(H51A),
 C52A(H52A), C53A(H53A)
7.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C19(H19A,H19B,H19C), C13(H13A,H13B,H13C), C7(H7A,H7B,
 H7C), C10(H10A,H10B,H10C), C16(H16A,H16B,H16C), C47(H47A,H47B,H47C), C47A(H47D,
 H47E,H47F)
;
_shelx_res_checksum              48338
_shelx_hkl_checksum              57923
_olex2_exptl_crystal_mounting_method 'fomblin on glass fiber loop'
_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 2.125
_oxdiff_exptl_absorpt_empirical_full_min 0.591