Cationic 5-phosphonio-substituted N-heterocyclic carbenes.
Schwedtmann, Kai; Schoemaker, Robin; Hennersdorf, Felix; Bauzá, Antonio; Frontera, Antonio; Weiss, Robert; Weigand, Jan J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11384–11396; doi:10.1039/c6dt01871h

data_7039682
_publ_section_title
;
 Cationic 5-phosphonio-substituted N-heterocyclic carbenes.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11384
_journal_page_last               11396
_journal_paper_doi               10.1039/c6dt01871h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C41 H50 Cl N2 P, 2(C F3 O3 S), 0.5(C4 H10 O)'
_chemical_formula_sum            'C45 H55 Cl F6 N2 O6.5 P S2'
_chemical_formula_weight         972.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.61588(4)
_cell_length_b                   21.61899(5)
_cell_length_c                   41.02783(8)
_cell_measurement_reflns_used    173221
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.6100
_cell_measurement_theta_min      2.8650
_cell_volume                     19172.86(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5700
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -37.00    6.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712   38.0000  -60.0000 86

  2 omega   15.00   40.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712   38.0000  -60.0000 50

  3 omega   -4.00   32.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712   38.0000   60.0000 72

  4 omega  -24.00    2.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712   71.0000  173.0000 52

  5 omega   -1.00   24.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   71.0000  173.0000 50

  6 omega   62.00   87.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712   71.0000  173.0000 50

  7 omega   68.00   95.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712   57.0000  150.0000 54

  8 omega   85.00  167.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   71.0000  173.0000 164

  9 omega  140.00  169.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   63.0000  156.3934 58

 10 omega  128.00  177.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   61.0000  120.0000 98

 11 omega  143.00  169.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000   60.0000 52

 12 omega  132.00  178.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000  150.0000 92

 13 omega  104.00  173.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   77.0000   90.0000 138

 14 omega  134.00  177.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000  -30.0000 86

 15 omega  109.00  147.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000 -150.0000 76

 16 omega   85.00  113.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000  -30.0000 56

 17 omega   79.00  177.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000  -60.0000 196

 18 omega  106.00  140.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -71.0000   42.0000 68

 19 omega   87.00   96.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  120.0000 18

 20 omega   65.00  103.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -95.0000   30.0000 76

 21 omega   83.00  114.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  -30.0000 62

 22 omega   90.00  115.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  -90.0000 50

 23 omega   61.00  115.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000   30.0000 108

 24 omega   58.00   85.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -30.0000   60.0000 54

 25 omega   51.00   76.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -30.0000   90.0000 50

 26 omega   36.00   95.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -71.0000   42.0000 118

 27 omega   59.00   85.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  120.0000 52

 28 omega   36.00   91.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -30.0000    0.0000 110

 29 omega   50.00   98.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -45.0000  -60.0000 96

 30 omega   82.00  117.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000 -150.0000 70

 31 omega   86.00  111.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000 -180.0000 50

 32 omega   79.00  104.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000 -180.0000 50

 33 omega   37.00   63.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   15.0000 -150.0000 52

 34 omega   38.00   73.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  -30.0000 -180.0000 70

 35 omega   35.00   77.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000 -120.0000 84

 36 omega   37.00   65.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  -90.0000 56

 37 omega   35.00   71.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000 -111.0000  -30.0000 72

 38 omega   16.00   57.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712  -71.0000   42.0000 82

 39 omega   26.00   74.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712 -125.0000   30.0000 96

 40 omega   24.00   96.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712 -125.0000    0.0000 144

 41 omega   24.00   93.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712 -125.0000   60.0000 138

 42 omega   11.00   73.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712  -77.0000   90.0000 124

 43 omega   78.00  117.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000  120.0000 78

 44 omega   95.00  174.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   61.0000   60.0000 158

 45 omega   98.00  124.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   30.0000   60.0000 52

 46 omega   84.00  110.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   61.0000  150.0000 52

 47 omega   86.00  111.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   45.0000  150.0000 50

 48 omega   82.00  107.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000   63.0000  156.3934 50

 49 omega   97.00  142.00   0.5000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      116.0000  178.0000   60.0000 90

 50 omega   39.00   65.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712   57.0000 -180.0000 52

 51 omega  -31.00   -4.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712  -71.0000   42.0000 54

 52 omega  -47.00  -22.00   0.5000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -71.0000   42.0000 50

 53 omega  -68.00   16.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -19.0000   90.0000 168

 54 omega  -86.00  -61.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -71.0000   42.0000 50

 55 omega -101.00  -75.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712 -125.0000  -30.0000 52

 56 omega -114.00  -86.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712 -125.0000  -60.0000 56

 57 omega -110.00  -85.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -99.0000  -60.0000 50

 58 omega -117.00  -91.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712 -125.0000  -90.0000 52

 59 omega -113.00  -88.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712 -125.0000 -150.0000 50

 60 omega -123.00  -98.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -99.0000  -30.0000 50

 61 omega -123.00  -79.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -99.0000    0.0000 88

 62 omega -115.00  -90.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -19.0000   90.0000 50

 63 omega -119.00  -76.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -77.0000  150.0000 86

 64 omega -115.00  -78.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712 -125.0000  150.0000 74

 65 omega -117.00  -92.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.1712  -99.0000  150.0000 50

 66 omega   45.00   72.00   0.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       39.1712 -125.0000 -180.0000 54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0445670000
_diffrn_orient_matrix_UB_12      -0.0178702000
_diffrn_orient_matrix_UB_13      0.0277555000
_diffrn_orient_matrix_UB_21      -0.0428118000
_diffrn_orient_matrix_UB_22      0.0541514000
_diffrn_orient_matrix_UB_23      -0.0093850000
_diffrn_orient_matrix_UB_31      -0.0355432000
_diffrn_orient_matrix_UB_32      -0.0427286000
_diffrn_orient_matrix_UB_33      -0.0234693000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            232073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.746
_diffrn_reflns_theta_min         2.891
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.481
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             8144
_exptl_crystal_size_max          0.4914
_exptl_crystal_size_mid          0.2994
_exptl_crystal_size_min          0.2372
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 18622 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0022(15)
_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     2406
_refine_ls_number_reflns         40155
_refine_ls_number_restraints     424
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0912P)^2^+2.0882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1073
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                40144
_reflns_number_total             40155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01871h2.cif
_cod_data_source_block           34OTf2
_cod_depositor_comments
'Adding full bibliography for 7039669--7039682.cif.'
_cod_original_formula_sum        'C45 H55 Cl F6 N2 O6.50 P S2'
_cod_database_code               7039682
_chemical_oxdiff_formula         'C42 H36 N2 F6 O6 S2 P2 Cl1'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5084(8) 0.4916(8)
2. 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
3. Restrained distances
 C50-C51 \\sim C52-C53 \\sim C54-C55 \\sim C56-C57
 with sigma of 0.02
 O26-C56 \\sim O26-C55 \\sim O25-C51 \\sim O25-C52
 with sigma of 0.02
 F20B-F21B \\sim F21B-F19B \\sim F19B-F20B
 with sigma of 0.02
 O21B-O20B \\sim O20B-O19B \\sim O19B-O21B
 with sigma of 0.02
 F20B-C48B \\sim F19B-C48B \\sim F21B-C48B \\sim F19A-C48A \\sim F20A-C48A
\\sim F21A-C48A \\sim F24B-
 C49B \\sim F22B-C49B \\sim F23B-C49B \\sim F22A-C49A \\sim F23A-C49A \\sim
F24A-C49A \\sim F16B-C47B ~
 F17B-C47B \\sim F18B-C47B \\sim F18A-C47A \\sim F17A-C47A \\sim F16A-C47A
 with sigma of 0.02
 S7B-O19B \\sim S7B-O20B \\sim S7A-O21A \\sim S7A-O20A \\sim S7A-O19A \\sim
S6A-O18A \\sim S6A-O17A ~
 S6A-O16A \\sim S6B-O17B \\sim S6B-O16B \\sim S6B-O18B \\sim S8A-O22A \\sim
S8A-O24A \\sim S8B-O24B ~
 S8A-O23A \\sim S8B-O23B \\sim S8B-O22B
 with sigma of 0.02
 S7B-C48B \\sim S7A-C48A \\sim S6A-C47A \\sim S6B-C47B \\sim S8A-C49A \\sim
S8B-C49B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
O25 \\sim C52 \\sim C51 \\sim C53 \\sim C50: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C54 \\sim O26 \\sim C55 \\sim C56 \\sim C57: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
N1D \\sim C1D \\sim N2D \\sim C3D \\sim C2D \\sim C4D: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4B) \\sim Ueq, Uanis(C4D) \\sim Ueq, Uanis(C2D) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(C49A) = Uanis(C49B)
Uanis(F22A) = Uanis(F24B)
Uanis(F24A) = Uanis(F23B)
Uanis(F23A) = Uanis(O22B)
Uanis(O22A) = Uanis(F22B)
Uanis(S8A) = Uanis(S8B)
Uanis(O23A) = Uanis(O23B)
Uanis(O24A) = Uanis(O24B)
Uanis(O19A) = Uanis(F20B)
Uanis(F19A) = Uanis(O20B)
Uanis(O21A) = Uanis(O21B)
Uanis(O20A) = Uanis(O19B)
Uanis(F20A) = Uanis(F21B)
Uanis(F21A) = Uanis(F19B)
Uanis(C48A) = Uanis(C48B)
Uanis(S7A) = Uanis(S7B)
Uanis(O16A) = Uanis(O16B)
Uanis(O17A) = Uanis(O17B)
Uanis(O18A) = Uanis(F18B)
Uanis(F16A) = Uanis(O18B)
Uanis(F18A) = Uanis(F16B)
Uanis(F17A) = Uanis(F17B)
Uanis(C47A) = Uanis(C47B)
Uanis(S6A) = Uanis(S6B)
5. Others
 Sof(F20B)=Sof(S7B)=Sof(S6B)=Sof(O20B)=Sof(F19B)=Sof(F17B)=Sof(O18B)=Sof(F18B)=
 Sof(F21B)=Sof(F16B)=Sof(O17B)=Sof(C47B)=Sof(O21B)=Sof(O19B)=Sof(O16B)=
 Sof(C48B)=1-FVAR(1)
 Sof(S7A)=Sof(F21A)=Sof(F20A)=Sof(F19A)=Sof(O20A)=Sof(O21A)=Sof(C48A)=Sof(S6A)=
 Sof(F17A)=Sof(F16A)=Sof(F18A)=Sof(O16A)=Sof(O17A)=Sof(O18A)=Sof(C47A)=
 Sof(O19A)=FVAR(1)
 Sof(S8B)=Sof(O22B)=Sof(C49B)=Sof(F23B)=Sof(F24B)=Sof(O24B)=Sof(F22B)=
 Sof(O23B)=1-FVAR(2)
 Sof(S8A)=Sof(F23A)=Sof(F24A)=Sof(F22A)=Sof(O22A)=Sof(O24A)=Sof(O23A)=
 Sof(C49A)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C26D(H26D), C23D(H23D), C11D(H11D), C14D(H14D), C26B(H26B), C14B(H14B),
 C11B(H11B), C23B(H23B), C26A(H26A), C23A(H23A), C14A(H14A), C11A(H11A),
 C26C(H26C), C23C(H23C), C11C(H11C), C14C(H14C)
6.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C52(H52A,H52B), C56(H56A,H56B), C51(H51A,H51B)
6.c Aromatic/amide H refined with riding coordinates:
 C21D(H21D), C31D(H31D), C37D(H37D), C34D(H34D), C41D(H41D), C20D(H20D),
 C39D(H39D), C40D(H40D), C32D(H32D), C35D(H35D), C33D(H33D), C19D(H19D),
 C7D(H7D), C9D(H9D), C38D(H38D), C8D(H8D), C39B(H39B), C7B(H7B), C20B(H20B),
 C35B(H35B), C41B(H41B), C19B(H19B), C38B(H38B), C37B(H37B), C40B(H40B),
 C8B(H8B), C9B(H9B), C34B(H34B), C32B(H32B), C31B(H31B), C33B(H33B), C21B(H21B),
  C20A(H20A), C35A(H35A), C21A(H21A), C8A(H8A), C37A(H37A), C34A(H34A),
 C19A(H19A), C33A(H33A), C38A(H38A), C7A(H7A), C40A(H40A), C41A(H41A), C9A(H9A),
  C31A(H31A), C39A(H39A), C32A(H32A), C21C(H21C), C37C(H37C), C31C(H31C),
 C40C(H40C), C41C(H41C), C39C(H39C), C20C(H20C), C38C(H38C), C19C(H19C),
 C32C(H32C), C35C(H35C), C33C(H33C), C9C(H9C), C7C(H7C), C34C(H34C), C8C(H8C)
6.d Idealised Me refined as rotating group:
 C29D(H29A,H29B,H29C), C4D(H4DA,H4DB,H4DC), C27D(H27A,H27B,H27C), C24D(H24A,
 H24B,H24C), C16D(H16A,H16B,H16C), C28D(H28A,H28B,H28C), C12D(H12A,H12B,H12C),
 C25D(H25A,H25B,H25C), C13D(H13A,H13B,H13C), C15D(H15A,H15B,H15C), C24B(H24D,
 H24E,H24F), C27B(H27D,H27E,H27F), C4B(H4BA,H4BB,H4BC), C29B(H29D,H29E,H29F),
 C16B(H16D,H16E,H16F), C13B(H13D,H13E,H13F), C28B(H28D,H28E,H28F), C12B(H12D,
 H12E,H12F), C15B(H15D,H15E,H15F), C25B(H25D,H25E,H25F), C29A(H29G,H29H,H29I),
 C4A(H4AA,H4AB,H4AC), C13A(H13G,H13H,H13I), C28A(H28G,H28H,H28I), C27A(H27G,
 H27H,H27I), C24A(H24G,H24H,H24I), C12A(H12G,H12H,H12I), C16A(H16G,H16H,H16I),
 C15A(H15G,H15H,H15I), C25A(H25G,H25H,H25I), C13C(H13J,H13K,H13L), C27C(H27J,
 H27K,H27L), C29C(H29J,H29K,H29L), C28C(H28J,H28K,H28L), C15C(H15J,H15K,H15L),
 C24C(H24J,H24K,H24L), C25C(H25J,H25K,H25L), C4C(H4CA,H4CB,H4CC), C16C(H16J,
 H16K,H16L), C12C(H12J,H12K,H12L), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C),
 C57(H57A,H57B,H57C), C50(H50A,H50B,H50C)
;
_shelx_res_checksum              68176
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'