Reactivity of a T-shaped cobalt(I) pincer-complex.
Matveeva, Regina; Blasius, Clemens K.; Wadepohl, Hubert; Gade, Lutz H.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6802–6810; doi:10.1039/d1dt00277e

data_7706972
_publ_section_title
;
 Reactivity of a T-shaped cobalt(I) pincer-complex.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6802
_journal_page_last               6810
_journal_paper_doi               10.1039/d1dt00277e
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C26 H35 Co N3 O3'
_chemical_formula_sum            'C26 H35 Co N3 O3'
_chemical_formula_weight         496.50
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_rem10
_audit_creation_date             2020-07-06
_audit_creation_method
;
encif (version 1.114)

encifer (version_id = 274361.64)

Olex2 1.3
(compiled 2020.06.28 svn.raecde09 for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-01-14 deposited with the CCDC.	2021-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6321(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.37052(17)
_cell_length_b                   14.5624(2)
_cell_length_c                   16.5891(4)
_cell_measurement_reflns_used    21163
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      69.9570
_cell_measurement_theta_min      4.0290
_cell_volume                     2505.13(8)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_publication_material
'encif (Wadepohl, 2009-19); encifer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_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    -21.00  69.00   1.00    3.00    --    0.00  57.00 -30.00   90
  2  \w    -69.00  21.00   1.00    3.00    --    0.00 -57.00-180.00   90
  3  \w    -69.00  21.00   1.00    3.00    --    0.00 -57.00-150.00   90
  4  \w    -38.00   5.00   1.00    3.00    --   14.00 117.00 139.14   43
  5  \w    -29.00  18.00   1.00    3.00    --   14.00 102.00 -11.36   47
  6  \w    -33.00  -3.00   1.00    3.00    --   26.00 127.00  71.58   30
  7  \w     -1.00  26.00   1.00    9.00    --   38.00  94.00  68.52   27
  8  \w     -2.00  25.00   1.00    9.00    --   38.00  95.00 -69.73   27
  9  \w      6.00  33.00   1.00    9.00    --   42.00  88.00  57.42   27
 10  \w     13.00  40.00   1.00    9.00    --   46.00  83.00-104.07   27
 11  \w     14.00  45.00   1.00    9.00    --   46.00  81.00-134.71   31
 12  \w     12.00  38.00   1.00    9.00    --   46.00  84.00 173.12   26
 13  \w     13.00  40.00   1.00    9.00    --   46.00  83.00  -5.73   27
 14  \w     12.00  38.00   1.00    9.00    --   46.00  84.00 125.47   26
 15  \w     18.00  45.00   1.00    9.00    --   50.00  81.00  84.30   27
 16  \w     17.00  45.00   1.00    9.00    --   50.00  82.00 -85.39   28
 17  \w     21.00 120.00   1.00    9.00    --   50.00  75.00 -22.78   99
 18  \w     18.00  45.00   1.00    9.00    --   50.00  80.00 152.40   27
 19  \w     18.00  45.00   1.00    9.00    --   50.00  81.00 -61.45   27
 20  \w     18.00  45.00   1.00    9.00    --   50.00  81.00  35.51   27
 21  \w    -16.00  84.00   1.00    9.00    --   54.00 -77.00  90.00  100
 22  \w     24.00 124.00   1.00    9.00    --   54.00  77.00-180.00  100
 23  \w    -15.00  75.00   1.00    9.00    --   54.00 -57.00-120.00   90
 24  \w    -15.00  75.00   1.00    9.00    --   54.00 -57.00 -30.00   90
 25  \w     24.00 124.00   1.00    9.00    --   54.00  77.00-120.00  100
 26  \w     24.00 124.00   1.00    9.00    --   54.00  77.00-150.00  100
 27  \w     23.00 111.00   1.00    9.00    --   54.00-125.00-120.00   88
 28  \w     24.00 124.00   1.00    9.00    --   54.00  77.00 120.00  100
 29  \w     24.00 124.00   1.00    9.00    --   54.00  77.00 -60.00  100
 30  \w     24.00 124.00   1.00    9.00    --   54.00  77.00   0.00  100
 31  \w     28.00 128.00   1.00    9.00    --   58.00  77.00  29.47  100
 32  \w     29.00 128.00   1.00    9.00    --   58.00  76.00  89.10   99
 33  \w     29.00 128.00   1.00    9.00    --   58.00  76.00-135.27   99
 34  \w     28.00 128.00   1.00    9.00    --   58.00  77.00 170.37  100
 35  \w     29.00 128.00   1.00    9.00    --   58.00  76.00 -59.90   99
 36  \w     28.00 128.00   1.00    9.00    --   58.00  77.00  42.03  100
 37  \w     29.00 128.00   1.00    9.00    --   58.00  76.00  82.04   99
 38  \w     29.00 128.00   1.00    9.00    --   58.00  75.00 -95.36   99
 39  \w     29.00 128.00   1.00    9.00    --   58.00  76.00  14.62   99
 40  \w     30.00 117.00   1.00    9.00    --   58.00  74.00-150.25   87
 41  \w     34.00  60.00   1.00    9.00    --   58.00  77.00 144.60   26
 42  \w     30.00  56.00   1.00    9.00    --   58.00  77.00 132.85   26
 43  \w     33.00  65.00   1.00    9.00    --   62.00  76.00  -6.81   32
 44  \w     41.00  67.00   1.00    9.00    --   62.00  74.00 -74.74   26
 45  \w     32.00  58.00   1.00    9.00    --   62.00  77.00 -95.25   26
 46  \w     45.00  71.00   1.00    9.00    --   62.00  71.00-155.77   26
 47  \w     37.00  84.00   1.00    9.00    --   66.00  77.00 175.16   47
 48  \w     40.00  66.00   1.00    9.00    --   66.00  71.00  74.33   26
 49  \w     40.00  66.00   1.00    9.00    --   66.00  73.00 163.03   26
 50  \w     39.00  64.00   1.00    9.00    --   66.00  76.00 -63.91   25
 51  \w     39.00  65.00   1.00    9.00    --   66.00  76.00  81.09   26
 52  \w     42.00  68.00   1.00    9.00    --   66.00  69.00 159.69   26
 53  \w     40.00  66.00   1.00    9.00    --   66.00  72.00 140.49   26
 54  \w     49.00  75.00   1.00    9.00    --   66.00  72.00-112.02   26
 55  \w     37.00  63.00   1.00    9.00    --   66.00  75.00-132.80   26
 56  \w     40.00  66.00   1.00    9.00    --   70.00  77.00  92.05   26
 57  \w     49.00  75.00   1.00    9.00    --   70.00  71.00 119.50   26
 58  \w     49.00  76.00   1.00    9.00    --   70.00  69.00 -39.72   27
 59  \w     45.00  71.00   1.00    9.00    --   70.00  70.00  76.04   26
 60  \w     43.00  69.00   1.00    9.00    --   70.00  72.00 -52.85   26
 61  \w     44.00  70.00   1.00    9.00    --   70.00  70.00-172.58   26
 62  \w     41.00  80.00   1.00    9.00    --   70.00  75.00 -87.13   39
 63  \w     41.00  69.00   1.00    9.00    --   70.00  75.00  -3.39   28
 64  \w     52.00 130.00   1.00    9.00    --   74.00  65.00  39.73   78
 65  \w     52.00  80.00   1.00    9.00    --   74.00  51.00 124.51   28
 66  \w     54.00 129.00   1.00    9.00    --   74.00  58.00 -30.04   75
 67  \w     51.00  77.00   1.00    9.00    --   74.00  65.00 156.61   26
 68  \w     51.00 135.00   1.00    9.00    --   74.00  65.00 -11.65   84
 69  \w     48.00 120.00   1.00    9.00    --   74.00  70.00-151.50   72
 70  \w     60.00  89.00   1.00    9.00    --   78.00  63.00-132.12   29
 71  \w     50.00  76.00   1.00    9.00    --   78.00  74.00  99.62   26
 72  \w     61.00 128.00   1.00    9.00    --   78.00  66.00 157.29   67
 73  \w     61.00 122.00   1.00   20.00    --   82.00  58.00 -62.85   61
 74  \w     60.00  85.00   1.00   20.00    --   82.00  64.00-123.56   25
 75  \w     68.00  94.00   1.00   20.00    --   86.00  46.00-108.54   26
 76  \w     65.00 103.00   1.00   20.00    --   86.00  65.00 147.85   38
 77  \w     63.00 109.00   1.00   20.00    --   86.00  64.00   3.93   46
 78  \w     69.00 103.00   1.00   20.00    --   86.00  64.00-114.84   34
 79  \w     70.00 113.00   1.00   20.00    --   90.00  53.00 120.71   43
 80  \w     68.00  95.00   1.00   20.00    --   90.00  51.00 -80.80   27
 81  \w     60.00  86.00   1.00   20.00    --   90.00  77.00  41.39   26
 82  \w     66.00  99.00   1.00   20.00    --   94.00  74.00-135.87   33
 83  \w     73.00 104.00   1.00   20.00    --   98.00  69.00  46.43   31
 84  \w     69.00 139.00   1.00   20.00    --   98.00  75.00 -89.99   70
 85  \w     85.00 134.00   1.00   20.00    --  108.00  64.00-180.00   49
 86  \w     39.00  65.00   1.00   20.00    --  108.00 -92.00   0.00   26
 87  \w     36.00 109.00   1.00   20.00    --  108.00 -92.00  30.00   73
 88  \w     37.00  94.00   1.00   20.00    --  108.00-111.00-150.00   57
 89  \w     82.00 115.00   1.00   20.00    --  108.00  38.00   0.00   33
 90  \w     85.00 175.00   1.00   20.00    --  108.00  64.00 120.00   90
 91  \w     86.00 174.00   1.00   20.00    --  108.00  64.00  90.00   88
 92  \w     87.00 114.00   1.00   20.00    --  108.00  64.00  60.00   27
 93  \w     85.00 167.00   1.00   20.00    --  108.00  64.00-120.00   82
 94  \w     37.00 109.00   1.00   20.00    --  108.00 -92.00-120.00   72
 95  \w     85.00 138.00   1.00   20.00    --  108.00  64.00  30.00   53
 96  \w     85.00 112.00   1.00   20.00    --  108.00  64.00   0.00   27
 97  \w    139.00 165.00   1.00   20.00    --  108.00  64.00 150.00   26
 98  \w     85.00 111.00   1.00   20.00    --  108.00  64.00 150.00   26
 99  \w     85.00 119.00   1.00   20.00    --  108.00  64.00 -30.00   34
100  \w     79.00 105.00   1.00   20.00    --  108.00  77.00 -60.00   26
101  \w     85.00 112.00   1.00   20.00    --  108.00-111.00   0.00   27
102  \w    107.00 147.00   1.00   20.00    --  108.00  77.00-150.00   40
103  \w     80.00 106.00   1.00   20.00    --  108.00  77.00-150.00   26
104  \w     78.00 155.00   1.00   20.00    --  108.00  77.00 -90.00   77
105  \w    146.00 172.00   1.00   20.00    --  108.00  77.00  90.00   26
106  \w     79.00 104.00   1.00   20.00    --  108.00  77.00  90.00   25
107  \w    112.00 157.00   1.00   20.00    --  108.00  77.00  60.00   45
108  \w     78.00 109.00   1.00   20.00    --  108.00  77.00  60.00   31
109  \w    111.00 169.00   1.00   20.00    --  108.00  77.00-180.00   58
110  \w     78.00 104.00   1.00   20.00    --  108.00  77.00-180.00   26
111  \w     78.00 104.00   1.00   20.00    --  108.00  77.00-120.00   26
112  \w    114.00 177.00   1.00   20.00    --  108.00  77.00 -30.00   63
113  \w     82.00 160.00   1.00   20.00    --  108.00  38.00 -30.00   78
114  \w     78.00 104.00   1.00   20.00    --  108.00  77.00 -30.00   26
115  \w    115.00 178.00   1.00   20.00    --  108.00  77.00  30.00   63
116  \w     81.00 108.00   1.00   20.00    --  108.00  77.00  30.00   27
117  \w    136.00 162.00   1.00   20.00    --  108.00  64.00 -60.00   26
118  \w     86.00 112.00   1.00   20.00    --  108.00  64.00 -60.00   26
119  \w     76.00 112.00   1.00   20.00    --  108.00-111.00-180.00   36
120  \w     88.00 115.00   1.00   20.00    --  108.00  64.00-150.00   27
121  \w     83.00 159.00   1.00   20.00    --  108.00  38.00-180.00   76
122  \w     63.00  90.00   1.00   20.00    --  108.00 -92.00 120.00   27
123  \w     78.00 104.00   1.00   20.00    --  108.00  77.00 150.00   26
124  \w     37.00 103.00   1.00   20.00    --  108.00 -92.00 -60.00   66
125  \w     78.00 104.00   1.00   20.00    --  108.00  77.00 120.00   26
126  \w    130.00 156.00   1.00   20.00    --  108.00  77.00   0.00   26
127  \w     78.00 105.00   1.00   20.00    --  108.00  77.00   0.00   27
128  \w     39.00 129.00   1.00   20.00    --  108.00 -50.00  30.00   90
129  \w     83.00 161.00   1.00   20.00    --  108.00  38.00  30.00   78
130  \f     30.00 300.00   1.00    0.20   0.00   0.00   0.00    --   270
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1389280000
_diffrn_orient_matrix_UB_12      0.0064722000
_diffrn_orient_matrix_UB_13      0.0334819000
_diffrn_orient_matrix_UB_21      -0.0159694000
_diffrn_orient_matrix_UB_22      0.1044821000
_diffrn_orient_matrix_UB_23      0.0105481000
_diffrn_orient_matrix_UB_31      -0.0502596000
_diffrn_orient_matrix_UB_32      -0.0152859000
_diffrn_orient_matrix_UB_33      0.0859538000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            74573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.789
_diffrn_reflns_theta_min         2.664
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.619
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model (Busing & Levy, 1957).
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light black'
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 3435 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0316(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         9574
_refine_ls_number_restraints     179
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.8218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                8483
_reflns_number_total             9574
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00277e2.cif
_cod_data_source_block           ga_rem10
_cod_depositor_comments
'Adding full bibliography for 7706966--7706972.cif.'
_cod_original_cell_volume        2505.12(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7706972
_audit_block_refno               3593
_audit_block_usercomment         'rm35, black, irregular'
_shelx_estimated_absorpt_t_max   0.603
_shelx_estimated_absorpt_t_min   0.603
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelxl_version_number           2018/3
_olex2_refinement_description
;
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
 Co51-N51A \\sim Co51-N51B \\sim Co51-N53
 with sigma of 0.02
 C54-C53A \\sim C54-C53B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
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 C51A \\sim C52A \\sim C53A \\sim C67A \\sim C68A \\sim C69A
\\sim C51B \\sim C52B \\sim C53B \\sim C67B \\sim C68B \\sim C69B \\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 C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim N1 \\sim N2 \\sim N3 \\sim N52 \\sim N53
\\sim N51A \\sim N51B \\sim O1 \\sim O2 \\sim O3 \\sim O52 \\sim O53 \\sim O51A
\\sim O51B: within 1A with sigma of 0.01 and sigma for terminal atoms of 0.01
within 1A
4. Rigid body (RIGU) restrains
 N51A, O51A, C51A, C52A, C53A, C67A, C68A, C69A, N51B, O51B, C51B, C52B, C53B,
 C67B, C68B, C69B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N51A, O51A, C51A, C52A, C53A, C67A, C68A, C69A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N51B, O51B, C51B, C52B, C53B, C67B, C68B, C69B}
6. Others
 Sof(N51B)=Sof(O51B)=Sof(C51B)=Sof(H51B)=Sof(C52B)=Sof(H52C)=Sof(H52D)=
 Sof(C53B)=Sof(C67B)=Sof(H67B)=Sof(C68B)=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C69B)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(H54A)=1-FVAR(1)
 Sof(N51A)=Sof(O51A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=Sof(H52A)=Sof(H52B)=
 Sof(C53A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C69A)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(H54)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C1(H1), C16(H16), C17(H17), C20(H20), C51A(H51A), C67A(H67A), C51B(H51B),
 C67B(H67B), C66(H66), C70(H70)
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C15(H15A,H15B), C52A(H52A,H52B), C52B(H52C,H52D), C65(H65A,H65B)
7.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C54(H54), C54(H54A),
 C57(H57), C58(H58), C59(H59), C60(H60), C63(H63)
7.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C68A(H68A,H68B,H68C), C69A(H69A,H69B,H69C), C68B(H68D,H68E,H68F), C69B(H69D,
 H69E,H69F), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.406
_shelx_res_checksum              48731