Perylene Diimide-Embedded Double [8]Helicenes.
Liu, Bo; Böckmann, Marcus; Jiang, Wei; Doltsinis, Nikos L.; Wang, Zhaohui; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c00954

data_4134591
_publ_section_title
;
 Perylene Diimide-Embedded Double [8]Helicenes.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c00954
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C98 H78 N2 O4, 4(C H Cl3)'
_chemical_formula_sum            'C102 H82 Cl12 N2 O4'
_chemical_formula_weight         1825.09
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.281(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.2028(3)
_cell_length_b                   14.7948(2)
_cell_length_c                   20.7050(7)
_cell_measurement_reflns_used    34646
_cell_measurement_temperature    169.99(12)
_cell_measurement_theta_max      74.6970
_cell_measurement_theta_min      2.4380
_cell_volume                     4513.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_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      169.99(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_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    -72.00  26.00   0.50    1.50    --  -47.20  82.00 161.00  196
  2  \w    -44.00 -13.00   0.50    1.50    --    6.00 130.00  45.86   62
  3  \w     -9.00  17.00   0.50    1.50    --   26.00 102.00  24.37   52
  4  \w     18.00  45.00   0.50    1.50    --   46.00  88.00  40.89   54
  5  \w     38.00  68.00   0.50    1.50    --   62.00  81.00  19.74   60
  6  \w     37.00  63.00   0.50    1.50    --   62.00  82.00  38.39   52
  7  \w     39.00  74.00   0.50    1.50    --   62.00  79.00  74.28   70
  8  \w     88.00 142.00   0.50    1.50    --   70.00  76.00 105.97  108
  9  \w     78.00 169.00   0.50    4.00    --  103.25  82.00 161.00  182
 10  \w     49.00  82.00   0.50    1.50    --   70.00  76.00 105.97   66
 11  \w     50.00  82.00   0.50    1.50    --   74.00  81.00 133.73   64
 12  \w     49.00  75.00   0.50    1.50    --   74.00  82.00 151.65   52
 13  \w     37.00  70.00   0.50    1.50    --   62.00  82.00 103.00   66
 14  \w     26.00 122.00   0.50    1.50    --   50.00  81.00  84.39  192
 15  \w     42.00  67.00   0.50    1.50    --   66.00  79.00 -49.42   50
 16  \w     38.00  64.00   0.50    1.50    --   62.00  80.00-107.56   52
 17  \w     38.00  95.00   0.50    1.50    --   62.00  81.00-160.11  114
 18  \w    101.00 130.00   0.50    1.50    --   62.00  81.00-160.11   58
 19  \w     47.00  73.00   0.50    1.50    --   70.00  78.00 -33.21   52
 20  \w     29.00 126.00   0.50    1.50    --   54.00  83.00 -16.60  194
 21  \w     38.00  69.00   0.50    1.50    --   62.00  79.00-176.19   62
 22  \w     42.00  68.00   0.50    1.50    --   66.00  79.00-130.68   52
 23  \w     29.00 126.00   0.50    1.50    --   54.00  83.00 -48.73  194
 24  \w     22.00 120.00   0.50    1.50    --   47.20  82.00 161.00  196
 25  \w     29.00 126.00   0.50    1.50    --   54.00  82.00 165.59  194
 26  \w     18.00  45.00   0.50    1.50    --   46.00  89.00 131.12   54
 27  \w     16.00  44.00   0.50    1.50    --   46.00  92.00 -31.25   56
 28  \w     11.00  37.00   0.50    1.50    --   42.00  94.00 -89.46   52
 29  \w      2.00  30.00   0.50    1.50    --   34.00  97.00-174.92   56
 30  \w     18.00  45.00   0.50    1.50    --   46.00  89.00-165.36   54
 31  \w     -8.00  21.00   0.50    1.50    --   26.00 101.00 -48.21   58
 32  \w    -39.00 -12.00   0.50    1.50    --   10.00 128.00 133.11   54
 33  \w   -124.00 -26.00   0.50    4.00    --  -99.00  82.00 161.00  196
 34  \w    -96.00 -70.00   0.50    4.00    --  -90.00 -69.00 -47.79   52
 35  \w    -78.00 -52.00   0.50    4.00    --  -78.00 -83.00 -40.11   52
 36  \w    -66.00 -40.00   0.50    1.50    --  -66.00 -83.00 -94.23   52
 37  \w    -77.00 -52.00   0.50    4.00    --  -78.00 -83.00-106.49   50
 38  \w    -78.00 -52.00   0.50    4.00    --  -78.00 -83.00-137.69   52
 39  \w    -81.00 -55.00   0.50    4.00    --  -78.00 -80.00 -88.95   52
 40  \w    -83.00 -57.00   0.50    4.00    --  -82.00 -83.00 -54.92   52
 41  \w    -75.00 -49.00   0.50    4.00    --  -74.00 -81.00  -2.59   52
 42  \w    -84.00 -48.00   0.50    4.00    --  -74.00 -83.00  38.02   72
 43  \w    -66.00 -41.00   0.50    1.50    --  -66.00 -81.00 122.10   50
 44  \w    -81.00 -53.00   0.50    4.00    --  -78.00 -81.00 120.94   56
 45  \w    -82.00 -56.00   0.50    4.00    --  -82.00 -83.00 160.16   52
 46  \w    -86.00 -56.00   0.50    4.00    --  -82.00 -83.00  79.53   60
 47  \w    -87.00 -61.00   0.50    4.00    --  -86.00 -82.00  53.93   52
 48  \w    -92.00 -57.00   0.50    4.00    --  -82.00 -83.00  32.45   70
 49  \w    -86.00 -60.00   0.50    4.00    --  -86.00 -83.00   8.38   52
 50  \w    -94.00 -68.00   0.50    4.00    --  -90.00 -75.00 -11.67   52
 51  \w    -96.00 -70.00   0.50    4.00    --  -90.00 -69.00 -55.36   52
 52  \w    -92.00 -66.00   0.50    4.00    --  -86.00 -73.00-112.75   52
 53  \w   -123.00 -34.00   0.50    1.50    --  -47.20 -19.00 -60.00  178
 54  \w    -94.00 -65.00   0.50    4.00    --  -90.00 -82.00  26.29   58
 55  \w    -99.00 -72.00   0.50    4.00    --  -94.00 -76.00 113.36   54
 56  \w    -99.00 -64.00   0.50    4.00    --  -86.00 -74.00 177.11   70
 57  \w   -105.00 -69.00   0.50    4.00    --  -90.00 -72.00 132.08   72
 58  \w    -97.00 -71.00   0.50    4.00    --  -90.00 -68.00 118.21   52
 59  \w   -106.00 -71.00   0.50    4.00    --  -94.00 -76.00 101.02   70
 60  \w   -108.00 -75.00   0.50    4.00    --  -99.00 -79.00  79.69   66
 61  \w   -120.00 -22.00   0.50    1.50    --  -47.20 -82.00  39.00  196
 62  \w    -24.00  62.00   0.50    1.50    --   47.20 -57.00 120.00  172
 63  \w     32.00 105.00   0.50    4.00    --  103.25 -82.00  39.00  146
 64  \w     64.00 125.00   0.50    4.00    --  103.25 -77.00  90.00  122
 65  \w     66.00 117.00   0.50    4.00    --  103.25-125.00   0.00  102
 66  \w     84.00 120.00   0.50    4.00    --  103.25 -61.00-120.00   72
 67  \w     42.00  68.00   0.50    4.00    --  103.25 -61.00-120.00   52
 68  \w     48.00  95.00   0.50    4.00    --  103.25 -94.00-120.00   94
 69  \w     31.00 109.00   0.50    4.00    --  103.25 -94.00 -60.00  156
 70  \w     31.00  59.00   0.50    4.00    --  103.25 -77.00  90.00   56
 71  \w     32.00 109.00   0.50    4.00    --  103.25 -94.00 120.00  154
 72  \w     31.00 109.00   0.50    4.00    --  103.25 -94.00  30.00  156
 73  \w     32.00  59.00   0.50    4.00    --  103.25-125.00   0.00   54
 74  \w    -24.00  72.00   0.50    1.50    --   47.20 -82.00  39.00  192
 75  \w     32.00 104.00   0.50    4.00    --  103.25 -94.00-150.00  144
 76  \w   -126.00 -30.00   0.50    1.50    --  -54.00 -79.00-124.04  192
 77  \w   -131.00 -56.00   0.50    4.00    --  -82.00 -83.00-152.06  150
 78  \w   -132.00 -73.00   0.50    4.00    --  -98.00 -81.00 -51.90  118
 79  \w   -142.00 -83.00   0.50    4.00    --  -99.00 -82.00  39.00  118
 80  \w   -123.00 -60.00   0.50    4.00    --  -82.00 -75.00  95.18  126
 81  \w   -131.00 -36.00   0.50    1.50    --  -58.00 -75.00 109.47  190
 82  \w   -136.00-110.00   0.50    1.50    --  -66.00 -81.00 122.10   52
 83  \w   -151.00-125.00   0.50    4.00    --  -82.00 -83.00 160.16   52
 84  \w   -142.00 -75.00   0.50    4.00    --  -99.00 -79.00 161.47  134
 85  \w   -157.00-131.00   0.50    4.00    --  -86.00 -74.00 177.11   52
 86  \w   -151.00-103.00   0.50    4.00    --  -90.00 -68.00 118.21   96
 87  \w   -160.00-101.00   0.50    4.00    --  -90.00 -82.00  26.29  118
 88  \w   -158.00 -74.00   0.50    4.00    --  -94.00 -71.00 -81.11  168
 89  \w   -144.00 -70.00   0.50    4.00    --  -94.00 -79.00-120.01  148
 90  \w   -160.00-114.00   0.50    4.00    --  -90.00 -69.00 -47.79   92
 91  \w   -157.00 -71.00   0.50    4.00    --  -94.00 -76.00 -88.04  172
 92  \w   -161.00-123.00   0.50    4.00    --  -90.00 -75.00 -11.67   76
 93  \w   -167.00 -72.00   0.50    4.00    --  -94.00 -76.00 -25.86  190
 94  \w   -166.00 -71.00   0.50    4.00    --  -94.00 -78.00  86.64  190
 95  \w   -159.00-127.00   0.50    4.00    --  -94.00 -76.00 101.02   64
 96  \w   -167.00-102.00   0.50    4.00    --  -94.00 -76.00 113.36  130
 97  \w   -168.00 -81.00   0.50    4.00    --  -99.00 -64.00  37.39  174
 98  \w   -162.00-136.00   0.50    4.00    --  -99.00 -79.00  79.69   52
 99  \w   -167.00 -74.00   0.50    4.00    --  -99.00 -82.00  -7.50  186
100  \w   -164.00 -76.00   0.50    4.00    --  -99.00 -77.00-180.00  176
101  \w   -162.00 -74.00   0.50    4.00    --  -99.00 -81.00-135.88  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0988093000
_diffrn_orient_matrix_UB_12      -0.0329949000
_diffrn_orient_matrix_UB_13      -0.0121154000
_diffrn_orient_matrix_UB_21      -0.0074841000
_diffrn_orient_matrix_UB_22      0.0451518000
_diffrn_orient_matrix_UB_23      0.0655204000
_diffrn_orient_matrix_UB_31      -0.0333035000
_diffrn_orient_matrix_UB_32      0.0878213000
_diffrn_orient_matrix_UB_33      -0.0381973000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1905
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            161649
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.290
_diffrn_reflns_theta_min         2.999
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.796
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 3215 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         17768
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      2.150
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.1532
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3610
_refine_ls_wR_factor_ref         0.3859
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                9912
_reflns_number_total             17768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00954_si_007.cif
_cod_data_source_block           tx634a
_cod_database_code               4134591
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHON
_chemical_oxdiff_usercomment     CHON
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
 C53-C15 = C35-C34 = C39-C38 = C38-C37
 1.39 with sigma of 0.01
 Cl10-C101 = Cl11-C101 = Cl12-C101 = Cl6-C100 = Cl5-C100 = Cl4-C100
 1.76 with sigma of 0.01
 Cl8-C102 = Cl7-C102 = Cl9-C102
 1.76 with sigma of 0.01
 C85-C84 = C86-C85 = C87-C86
 1.54 with sigma of 0.01
 C78-C77 = C79-C78 = C80-C79 = C81-C80 = C81-C82 = C83-C77 = C84-C83 = C89-C88
 = C90-C89 = C90-C91 = C92-C91 = C93-C92 = C94-C88 = C94-C95 = C95-C96 = C96-
 C97 = C98-C97
 1.54 with sigma of 0.01
 C95-C97
 2.5 with sigma of 0.02
 C96-C94
 2.5 with sigma of 0.02
 Cl10-Cl12
 2.7 with sigma of 0.02
 Cl11-Cl12
 2.7 with sigma of 0.02
 Cl10-Cl11
 2.7 with sigma of 0.02
 C93-C91
 2.5 with sigma of 0.02
 C85-C87
 2.6 with sigma of 0.02
 C83-C85
 2.5 with sigma of 0.02
 C84-C86
 2.5 with sigma of 0.02
 C80-C82
 2.5 with sigma of 0.02
 C96-C98
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C14, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C79, C80
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30, C31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C34, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C65, C76
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C69, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C85, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C41, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C86, C87
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N2, C88
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C35, C36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O3 \\sim O4 \\sim N2 \\sim C10 \\sim C11: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Cl2 \\sim Cl1 \\sim C99 \\sim Cl3 \\sim Cl12 \\sim Cl10 \\sim C101 \\sim Cl11
\\sim Cl5 \\sim Cl6 \\sim C100 \\sim Cl4: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
C78 \\sim C79 \\sim C80 \\sim C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim
C87 \\sim C86 \\sim C77: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
C88 \\sim C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim
C96 \\sim C97 \\sim C98: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C10) \\sim
Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(Cl5) \\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(Cl4)
\\sim Ueq, Uanis(Cl12) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(Cl11) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C102) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cl9) \\sim Ueq, Uanis(Cl8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C96) \\sim Ueq,
Uanis(C98) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq,
Uanis(C87) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 C82(H82A,H82B,H82C), C93(H93A,H93B,H93C), C98(H98A,H98B,H98C)
5.b Ternary CH refined with riding coordinates:
 C77(H77), C88(H88), C99(H99), C102(H102), C101(H101), C100(H100)
5.c Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,H81B), C83(H83A,
 H83B), C84(H84A,H84B), C89(H89A,H89B), C90(H90A,H90B), C91(H91A,H91B),
 C92(H92A,H92B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B),
  C85(H85A,H85B), C86(H86A,H86B)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C13(H13), C18(H18), C29(H29), C30(H30), C35(H35), C36(H36),
 C37(H37), C38(H38), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48), C49(H49),
  C50(H50), C51(H51), C53(H53), C54(H54), C59(H59), C60(H60), C61(H61),
 C62(H62), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74),
  C75(H75)
5.e Idealised Me refined as rotating group:
 C87(H87A,H87B,H87C)
;
_shelx_res_checksum              43275
_shelx_hkl_checksum              8644
_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 3.583
_oxdiff_exptl_absorpt_empirical_full_min 0.149