Structural Diversity in Alkaline Earth Metal Complexes of a Phosphine-Borane-Stabilized 1,3-Dicarbanion
Izod, Keith; Wills, Corinne; El-Hamruni, Salima; Harrington, Ross W.; Waddell, Paul G.; Probert, Michael R.; Organometallics 34 (2015) 2406–; doi:10.1021/om501183p

data_4085572
_publ_section_title
;
 Structural Diversity in Alkaline Earth Metal Complexes of a
 Phosphine-Borane-Stabilized 1,3-Dicarbanion
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2406
_journal_paper_doi               10.1021/om501183p
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C44 H88.95 B2 O4 P2 Si4 Sr2'
_chemical_formula_sum            'C44 H88 B2 O4 P2 Si4 Sr2'
_chemical_formula_weight         1052.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-18
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.11.07 svn.r3078 for OlexSys, GUI svn.r4941)
;
_cell_angle_alpha                90
_cell_angle_beta                 109.3466(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.90180(16)
_cell_length_b                   18.8304(2)
_cell_length_c                   13.3818(2)
_cell_measurement_reflns_used    28723
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.2210
_cell_measurement_theta_min      4.1530
_cell_volume                     2829.72(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   -3.00   23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       32.0000   83.0000   43.8774 26

  2 omega   16.00   78.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8457   38.0000  150.0000 62

  3 omega   -3.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8457 -125.0000 -180.0000 99

  4 omega   14.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8457   57.0000  -30.0000 82

  5 omega   81.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8457   38.0000  150.0000 33

  6 omega   15.00   58.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.8457   38.0000  -60.0000 43

  7 omega   65.00  122.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   78.0000  147.7688 57

  8 omega   10.00   41.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   78.0000  147.7688 31

  9 omega   98.00  127.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   79.0000  -45.6687 29

 10 omega   14.00   41.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   79.0000 -144.5324 27

 11 omega   15.00   42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   79.0000  -45.6687 27

 12 omega   71.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   79.0000 -144.5324 55

 13 omega   17.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   79.0000   41.0257 109

 14 omega   22.00   61.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  -14.9107 39

 15 omega   92.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  -14.9107 27

 16 omega   27.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000 -163.0339 27

 17 omega   28.00   55.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   77.0000 -109.0965 27

 18 omega   30.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000  153.0469 35

 19 omega   30.00   59.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   79.0000  -79.2217 29

 20 omega   30.00   56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   79.0000   73.8793 26

 21 omega   30.00   56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   79.0000   43.7329 26

 22 omega  117.00  142.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   79.0000   43.7329 25

 23 omega  117.00  144.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   79.0000   73.8793 27

 24 omega  117.00  143.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000  153.0469 26

 25 omega   35.00   60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   78.0000  -39.0211 25

 26 omega   35.00   60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   79.0000 -149.8946 25

 27 omega   34.00   60.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   79.0000   98.3481 26

 28 omega   38.00   64.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   79.0000 -173.2278 26

 29 omega  105.00  151.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   79.0000  103.5633 46

 30 omega   38.00   69.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   79.0000  103.5633 31

 31 omega   38.00   65.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   78.0000   -4.3730 27

 32 omega   59.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -120.0000 39

 33 omega  100.00  169.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   30.0000  -60.0000 69

 34 omega   83.00  155.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000    0.0000 72

 35 omega   69.00  143.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000   60.0000 74

 36 omega   59.00  123.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -60.0000 64

 37 omega   95.00  124.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -91.0000  -39.5745 29

 38 omega   28.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -91.0000  -39.5745 40

 39 omega   59.00   87.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   30.0000 28

 40 omega   69.00  131.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -93.0000   69.1496 62

 41 omega   12.00   39.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -93.0000   69.1496 27

 42 omega   30.00  122.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -61.0000  150.0000 92

 43 omega  107.00  160.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   60.0000 53

 44 omega   87.00  129.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -93.0000  130.8164 42

 45 omega   59.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   60.0000 27

 46 omega  130.00  170.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -90.0000 40

 47 omega    9.00   78.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -93.0000  130.8164 69

 48 omega   59.00   87.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -90.0000 28

 49 omega   96.00  162.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  125.0000  150.0000 66

 50 omega   66.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -61.0000    0.0000 55

 51 omega  123.00  150.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  120.0000 27

 52 omega   92.00  119.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   30.0000 27

 53 omega   60.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000    0.0000 36

 54 omega   99.00  130.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000    0.0000 31

 55 omega   68.00  120.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -93.0000 -104.1317 52

 56 omega   59.00  100.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  120.0000 41

 57 omega  137.00  165.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -60.0000 28

 58 omega   63.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   30.0000  -60.0000 32

 59 omega  143.00  171.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -180.0000 28

 60 omega   59.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -30.0000 36

 61 omega  112.00  171.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  -30.0000 59

 62 omega    9.00   51.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -93.0000 -104.1317 42

 63 omega   67.00   94.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000 -120.0000 27

 64 omega   90.00  131.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -180.0000 41

 65 omega   72.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -77.0000  -90.0000 49

 66 omega   59.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -180.0000 27

 67 omega   84.00  165.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000   30.0000 81

 68 omega   22.00   83.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -61.0000  120.0000 61

 69 omega  142.00  169.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -150.0000 27

 70 omega   73.00  152.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000   90.0000 79

 71 omega   59.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000 -150.0000 49

 72 omega  118.00  153.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  125.0000  120.0000 35

 73 omega   73.00  116.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  125.0000  120.0000 43

 74 omega  121.00  154.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  150.0000 33

 75 omega   69.00  155.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000 -150.0000 86

 76 omega   63.00  111.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   30.0000  -30.0000 48

 77 omega  132.00  162.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   30.0000  -30.0000 30

 78 omega   22.00   51.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -77.0000  -90.0000 29

 79 omega   19.00   59.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -45.0000 -180.0000 40

 80 omega   60.00   99.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000  150.0000 39

 81 omega  119.00  146.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  125.0000   90.0000 27

 82 omega  125.00  166.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   90.0000 41

 83 omega  114.00  164.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000 -120.0000 50

 84 omega   69.00  122.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000  120.0000 53

 85 omega  136.00  167.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   61.0000  120.0000 31

 86 omega   30.00   64.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  -61.0000    0.0000 34

 87 omega   75.00  107.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000  125.0000   90.0000 32

 88 omega   59.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       92.5000   77.0000   90.0000 27

 89 omega  -99.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.8457  125.0000  -30.0000 81

 90 omega   22.00  136.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  122.0551 114

 91 omega   22.00  136.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   79.0000  176.9658 114

 92 omega   26.00  139.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   77.0000   45.3885 113

 93 omega   26.00  139.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   77.0000 -131.3514 113

 94 omega   30.00  144.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   79.0000  -79.2217 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0560671000
_diffrn_orient_matrix_UB_12      -0.0728930000
_diffrn_orient_matrix_UB_13      0.0061276000
_diffrn_orient_matrix_UB_21      0.0768091000
_diffrn_orient_matrix_UB_22      -0.0339707000
_diffrn_orient_matrix_UB_23      -0.0599386000
_diffrn_orient_matrix_UB_31      0.0988401000
_diffrn_orient_matrix_UB_32      -0.0149630000
_diffrn_orient_matrix_UB_33      0.1061415000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            77503
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         66.297
_diffrn_reflns_theta_min         4.216
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.096
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       plate
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     346
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0651P)^2^+2.0238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4300
_reflns_number_total             4960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501183p_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4085571--4085574.cif.'
_cod_original_cell_volume        2829.73(7)
_cod_database_code               4085572
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C22 H44 B1 O2 P1 Si2 Sr'
_reflns_odcompleteness_completeness 98.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.81
_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. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C20)
Uanis(C19) = Uanis(C19A)
Uanis(O2) = Uanis(O2A)
Uanis(C22) = Uanis(C22A)
Uanis(C21) = Uanis(C21A)
Uanis(C20) = Uanis(C20A)
Uanis(Si1) = Uanis(Si1A)
Uanis(C8) = Uanis(C8A)
Uanis(C10) = Uanis(C10A)
Uanis(C9) = Uanis(C9A)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{O2, C19, C20, C21, C22} sigma for 1-2: 0.02, 1-3: 0.02
as
{O1, C15, C16, C17, C18}
5. Others
 Fixed Sof: Si1(0.75) H7B(0.25) C8(0.75) H8A(0.75) H8B(0.75) H8C(0.75)
 C9(0.75) H9A(0.75) H9B(0.75) H9C(0.75) C10(0.75) H10A(0.75) H10B(0.75)
 H10C(0.75) O2(0.75) C19(0.75) H19A(0.75) H19B(0.75) C20(0.75) H20A(0.75)
 H20B(0.75) C21(0.75) H21A(0.75) H21B(0.75) C22(0.75) H22A(0.75) H22B(0.75)
 C20A(0.25) H20C(0.25) H20D(0.25) H20E(0.25) C19A(0.25) H19C(0.25) H19D(0.25)
 O2A(0.25) C22A(0.25) H22C(0.25) H22D(0.25) C21A(0.25) H21C(0.25) H21D(0.25)
 H21E(0.25) Si1A(0.25) C8A(0.25) H8AA(0.25) H8AB(0.25) H8AC(0.25) C10A(0.25)
 H10D(0.25) H10E(0.25) H10F(0.25) C9A(0.25) H9AA(0.25) H9AB(0.25) H9AC(0.25)
6.a Ternary CH refined with riding coordinates:
 C7(H7A), C7(H7B)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C19A(H19C,H19D),
 C22A(H22C,H22D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
6.d 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), C20A(H20C,H20D,H20E), C21A(H21C,H21D,
 H21E), C8A(H8AA,H8AB,H8AC), C10A(H10D,H10E,H10F), C9A(H9AA,H9AB,H9AC)
;
_shelx_res_checksum              21713
_shelx_hkl_checksum              5724
_olex2_submission_special_instructions 'No special instructions were received'