A comparison of MOP-phosphonite ligands and their applications in Rh(i)- and Pd(ii)-catalysed asymmetric transformations.
Fleming, James T.; Wills, Corinne; Waddell, Paul G.; Harrington, Ross W.; Higham, Lee J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15660–15670; doi:10.1039/c6dt02390h

data_7040545
_publ_section_title
;
 A comparison of MOP-phosphonite ligands and their applications in Rh(i)-
 and Pd(ii)-catalysed asymmetric transformations.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15660
_journal_page_last               15670
_journal_paper_doi               10.1039/c6dt02390h
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C70 H54 O6 P2 Rh, B F4'
_chemical_formula_sum            'C70 H54 B F4 O6 P2 Rh'
_chemical_formula_weight         1242.79
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-06-07 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                73.4211(18)
_cell_angle_beta                 73.7906(17)
_cell_angle_gamma                89.1816(15)
_cell_formula_units_Z            2
_cell_length_a                   11.7059(2)
_cell_length_b                   16.9283(3)
_cell_length_c                   17.9950(4)
_cell_measurement_reflns_used    28957
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      66.6540
_cell_measurement_theta_min      3.2230
_cell_volume                     3273.52(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
  1 omega  -37.00    5.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        2.0000   98.0000  100.5628 42

  2 omega -112.00  -68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5905  -57.0000    0.0000 44

  3 omega  -65.00  -12.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5905  -57.0000    0.0000 53

  4 omega    9.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   77.0000  120.0000 53

  5 omega   48.00   75.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   77.0000   30.0000 27

  6 omega   11.00   38.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   77.0000   30.0000 27

  7 omega   -3.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905 -125.0000   90.0000 99

  8 omega   68.00  119.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5905   77.0000  120.0000 51

  9 omega   12.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   77.0000 -163.8401 71

 10 omega   61.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  -98.9354 65

 11 omega   12.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   79.0000  -98.9354 47

 12 omega   20.00   55.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000  -58.9588 35

 13 omega   20.00   56.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000   30.2566 36

 14 omega   89.00  134.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000   30.2566 45

 15 omega   24.00   51.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   79.0000  160.6389 27

 16 omega   32.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000 -137.8808 54

 17 omega   32.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000  126.2345 27

 18 omega   32.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000 -104.9111 31

 19 omega   32.00   59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000   51.0793 27

 20 omega   33.00   60.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   79.0000   76.2529 27

 21 omega   36.00   62.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   78.0000    1.2285 26

 22 omega   36.00   70.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   78.0000 -164.3615 34

 23 omega   85.00  144.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   78.0000  -43.5443 59

 24 omega   37.00   67.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   79.0000  -87.8589 30

 25 omega  120.00  146.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   78.0000    1.2285 26

 26 omega   36.00   62.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   78.0000  -43.5443 26

 27 omega  103.00  131.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   79.0000  140.4699 28

 28 omega   40.00   66.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   79.0000  140.4699 26

 29 omega  114.00  153.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   78.0000   52.1063 39

 30 omega   40.00   68.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   78.0000   52.1063 28

 31 omega   41.00   78.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   79.0000  163.4249 37

 32 omega  126.00  153.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   78.0000   16.2987 27

 33 omega   41.00   68.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   78.0000   84.0260 27

 34 omega   40.00   67.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   78.0000   16.2987 27

 35 omega   95.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000 -144.1488 27

 36 omega   20.00  117.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000 -120.0000 97

 37 omega   41.00   81.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000 -144.1488 40

 38 omega   95.00  130.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  149.7485 35

 39 omega   60.00  172.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -90.0000 112

 40 omega   42.00   80.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  149.7485 38

 41 omega   48.00  132.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000  -18.7654 84

 42 omega   79.00  122.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -30.0000 43

 43 omega   27.00   62.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -61.0000  -30.0000 35

 44 omega   43.00  126.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  106.8879 83

 45 omega    9.00   42.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -92.0000  106.8879 33

 46 omega   60.00  151.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   30.0000 91

 47 omega  145.00  171.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 26

 48 omega   60.00  121.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   90.0000 61

 49 omega   60.00  131.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  150.0000 71

 50 omega   95.00  166.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -150.0000 71

 51 omega   60.00   88.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -150.0000 28

 52 omega   94.00  150.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   60.0000 56

 53 omega   60.00  120.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -30.0000 60

 54 omega   60.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000   60.0000 26

 55 omega   60.00  167.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -180.0000 107

 56 omega   71.00  138.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000  -90.0000 67

 57 omega  131.00  158.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000    0.0000 27

 58 omega   60.00  130.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000    0.0000 70

 59 omega   74.00  101.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -30.0000 27

 60 omega   42.00   69.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -94.0000 -180.0000 27

 61 omega   42.00   77.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 35

 62 omega  102.00  165.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -120.0000 63

 63 omega   60.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000 -120.0000 26

 64 omega   71.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -93.0000   34.3726 37

 65 omega   16.00   59.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -30.0000  120.0000 43

 66 omega  127.00  156.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 29

 67 omega   20.00   91.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000   60.0000 71

 68 omega   67.00  161.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 94

 69 omega   33.00   84.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000 -125.0000 -120.0000 51

 70 omega   20.00   76.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -120.0000 56

 71 omega   60.00   95.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 35

 72 omega   45.00   72.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000   60.0000 27

 73 omega  103.00  157.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -30.0000 54

 74 omega   73.00  131.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000 -120.0000 58

 75 omega   60.00   86.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 26

 76 omega   72.00  117.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   90.0000 45

 77 omega  120.00  159.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   61.0000   90.0000 39

 78 omega   72.00  164.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  150.0000 92

 79 omega   22.00   49.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000    0.0000 27

 80 omega  -99.00  -18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5905  125.0000   90.0000 81

 81 omega   28.00  142.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   79.0000 -128.1054 114

 82 omega   28.00  142.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   79.0000  -27.7042 114

 83 omega   32.00  145.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000  108.9730 113

 84 omega   32.00  145.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   78.0000   42.2677 113

 85 omega   32.00  145.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000  -70.8638 113

 86 omega   32.00  145.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000 -176.5539 113
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0922706000
_diffrn_orient_matrix_UB_12      -0.0728668000
_diffrn_orient_matrix_UB_13      0.0212013000
_diffrn_orient_matrix_UB_21      0.0921635000
_diffrn_orient_matrix_UB_22      -0.0611362000
_diffrn_orient_matrix_UB_23      0.0226092000
_diffrn_orient_matrix_UB_31      -0.0432712000
_diffrn_orient_matrix_UB_32      0.0037027000
_diffrn_orient_matrix_UB_33      0.0879495000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89533
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.976
_diffrn_reflns_theta_min         2.675
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.070
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.811
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 8658 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1574
_refine_ls_number_reflns         22461
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0724P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.921
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                19815
_reflns_number_total             22461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02390h2.cif
_cod_data_source_block           ljh150040_fa_b
_cod_depositor_comments
;Adding full bibliography for 7040537--7040545.cif.

 Adding full bibliography for 7040537--7040545.cif.
;
_cod_original_cell_volume        3273.51(11)
_cod_database_code               7040545
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C70 H54 B1 F4 O6 P2 Rh1'
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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
 P4-O14 \\sim P4-O11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C71) = Uanis(C79)
Uanis(C67) = Uanis(C75)
Uanis(C66) = Uanis(C74)
Uanis(C65) = Uanis(C73)
Uanis(C70) = Uanis(C78)
Uanis(C69) = Uanis(C77)
Uanis(C68) = Uanis(C76)
Uanis(O10) = Uanis(O13)
Uanis(O11) = Uanis(O14)
Uanis(C66') = Uanis(C74')
Uanis(C65') = Uanis(C73')
Uanis(C70') = Uanis(C78')
Uanis(C69') = Uanis(C77')
Uanis(C68') = Uanis(C76')
Uanis(C67') = Uanis(C75')
Uanis(C71') = Uanis(C79')
4. Rigid body (RIGU) restrains
 C65, C65', C66, C67, C68, C70, C70', C71, C73, C73', C74, C75, C76, C77, C78,
 C78', C79, C69, O10, C66', C69', O13, C74', C77', O11, C67', C68', C71', O14,
 C75', C76', C79'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O10, O11, C65, C65', C66, C66', C67, C67', C68, C68', C69, C69', C70, C70',
C71, C71'} sigma for 1-2: 0.02, 1-3: 0.02
as
{O13, O14, C73, C73', C74, C74', C75, C75', C76, C76', C77, C77', C78, C78',
C79, C79'}
6. Others
 Fixed Sof: O10(0.71533) O11(0.71533) C65(0.71533) C65'(0.71533) C66(0.71533)
 C66'(0.71533) C67(0.71533) C67'(0.71533) C68(0.71533) H68(0.71533)
 C68'(0.71533) H68'(0.71533) C69(0.71533) H69(0.71533) C69'(0.71533)
 H69'(0.71533) C70(0.71533) H70(0.71533) C70'(0.71533) H70'(0.71533)
 C71(0.71533) H71A(0.71533) H71B(0.71533) H71C(0.71533) C71'(0.71533)
 H71D(0.71533) H71E(0.71533) H71F(0.71533) O13(0.28467) O14(0.28467)
 C73(0.28467) C73'(0.28467) C74(0.28467) C74'(0.28467) C75(0.28467)
 C75'(0.28467) C76(0.28467) H76(0.28467) C76'(0.28467) H76'(0.28467)
 C77(0.28467) H77(0.28467) C77'(0.28467) H77'(0.28467) C78(0.28467)
 H78(0.28467) C78'(0.28467) H78'(0.28467) C79(0.28467) H79A(0.28467)
 H79B(0.28467) H79C(0.28467) C79'(0.28467) H79D(0.28467) H79E(0.28467)
 H79F(0.28467)
7.a Ternary CH refined with riding coordinates:
 C21'(H21'), C22'(H22'), C57'(H57'), C58'(H58')
7.b Me refined with riding coordinates:
 C79(H79A,H79B,H79C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C3'(H3'), C4(H4), C4'(H4'), C5(H5), C5'(H5'), C6(H6), C6'(H6'),
 C7(H7), C7'(H7'), C8(H8), C8'(H8'), C14(H14), C14'(H14'), C15(H15), C15'(H15'),
  C16(H16), C16'(H16'), C21(H21), C22(H22), C23(H23), C23'(H23'), C24(H24),
 C24'(H24'), C25(H25), C25'(H25'), C26(H26), C26'(H26'), C32(H32), C32'(H32'),
 C33(H33), C33'(H33'), C34(H34), C34'(H34'), C39(H39), C39'(H39'), C40(H40),
 C40'(H40'), C41(H41), C41'(H41'), C42(H42), C42'(H42'), C43(H43), C43'(H43'),
 C44(H44), C44'(H44'), C50(H50), C50'(H50'), C51(H51), C51'(H51'), C52(H52),
 C52'(H52'), C57(H57), C58(H58), C59(H59), C59'(H59'), C60(H60), C60'(H60'),
 C61(H61), C61'(H61'), C62(H62), C62'(H62'), C68(H68), C68'(H68'), C69(H69),
 C69'(H69'), C70(H70), C70'(H70'), C76(H76), C76'(H76'), C77(H77), C77'(H77'),
 C78(H78), C78'(H78')
7.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C17'(H17D,H17E,H17F), C18(H18A,H18B,H18C), C35(H35A,H35B,
 H35C), C35'(H35D,H35E,H35F), C36(H36A,H36B,H36C), C53(H53A,H53B,H53C),
 C53'(H53D,H53E,H53F), C54(H54A,H54B,H54C), C72(H72A,H72B,H72C), C71(H71A,H71B,
 H71C), C71'(H71D,H71E,H71F), C79'(H79D,H79E,H79F)
;
_shelx_res_checksum              57552
_olex2_submission_special_instructions 'No special instructions were received'