Rational Functionalization of a C<sub>70</sub> Buckybowl To Enable a C<sub>70</sub>:Buckybowl Cocrystal for Organic Semiconductor Applications.
Gao, Guangpeng; Chen, Meng; Roberts, Josiah; Feng, Meng; Xiao, Chengyi; Zhang, Guowei; Parkin, Sean; Risko, Chad; Zhang, Lei; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.9b12192

data_4133952
_publ_section_title
;
 Rational Functionalization of a C<sub>70</sub> Buckybowl To Enable a
 C<sub>70</sub>:Buckybowl Cocrystal for Organic Semiconductor
 Applications.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12192
_journal_year                    2020
_chemical_formula_moiety         'C44 H40 Si2, 0.5(C70)'
_chemical_formula_sum            'C79 H40 Si2'
_chemical_formula_weight         1045.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3057(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.31234(6)
_cell_length_b                   13.83765(6)
_cell_length_c                   23.82042(13)
_cell_measurement_reflns_used    91292
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      74.9990
_cell_measurement_theta_min      3.2100
_cell_volume                     4994.29(4)
_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      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.928
_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   -123.00 -35.00   0.50    0.20    --  -47.20 -22.00 -68.00  176
  2  \w      2.00  28.00   0.50    0.20    --  -47.20  22.00  97.00   52
  3  \w     -8.00  17.00   0.50    0.20    --   47.20 -22.00 -68.00   50
  4  \w     76.00 118.00   0.50    0.20    --   47.20  22.00  97.00   84
  5  \w   -167.00 -88.00   0.50    0.50    --  -99.00 -22.00 -68.00  158
  6  \w    -90.00 -65.00   0.50    0.50    --  -99.00  22.00  97.00   50
  7  \w    114.00 140.00   0.50    0.50    --  103.25  22.00  97.00   52
  8  \w    144.00 169.00   0.50    0.50    --  103.25  22.00  97.00   50
  9  \w    -23.00   4.00   0.50    0.20    --   14.00 106.00-163.24   54
 10  \w    -14.00  21.00   0.50    0.20    --   18.00  97.00  71.37   70
 11  \w    -13.00  17.00   0.50    0.20    --   22.00 102.00 -27.27   60
 12  \w     -2.00  25.00   0.50    0.20    --   30.00  96.00 146.03   54
 13  \w      4.00  29.00   0.50    0.20    --   34.00  97.00-164.27   50
 14  \w     18.00  45.00   0.50    0.20    --   46.00  88.00 -23.53   54
 15  \w     18.00  43.00   0.50    0.20    --   46.00  89.00  67.51   50
 16  \w     18.00  43.00   0.50    0.20    --   46.00  89.00 152.60   50
 17  \w     16.00  41.00   0.50    0.20    --   46.00  92.00-146.88   50
 18  \w     17.00  42.00   0.50    0.20    --   46.00  90.00  28.18   50
 19  \w    -22.00  61.00   0.50    0.20    --   47.20 -57.00-180.00  166
 20  \w    -24.00  62.00   0.50    0.20    --   47.20 -57.00   0.00  172
 21  \w     25.00  51.00   0.50    0.20    --   50.00  82.00 -77.82   52
 22  \w     80.00 119.00   0.50    0.20    --   50.00  82.00 -77.82   78
 23  \w     29.00  66.00   0.50    0.20    --   54.00  83.00  99.15   74
 24  \w     29.00  55.00   0.50    0.20    --   54.00  82.00  34.23   52
 25  \w     33.00  68.00   0.50    0.20    --   58.00  83.00  40.84   70
 26  \w     93.00 119.00   0.50    0.20    --   58.00  83.00-135.78   52
 27  \w     33.00  59.00   0.50    0.20    --   58.00  83.00 156.30   52
 28  \w     90.00 117.00   0.50    0.20    --   58.00  83.00  40.84   54
 29  \w     33.00  59.00   0.50    0.20    --   58.00  83.00-135.78   52
 30  \w     69.00 133.00   0.50    0.20    --   62.00  82.00-176.43  128
 31  \w    104.00 130.00   0.50    0.20    --   62.00  82.00 -19.10   52
 32  \w     37.00  62.00   0.50    0.20    --   62.00  82.00 -19.10   50
 33  \w     38.00  64.00   0.50    0.20    --   62.00  81.00 -77.83   52
 34  \w     37.00  63.00   0.50    0.20    --   62.00  82.00-176.43   52
 35  \w     39.00  65.00   0.50    0.20    --   62.00  77.00-102.37   52
 36  \w     37.00  70.00   0.50    0.20    --   62.00  82.00 126.40   66
 37  \w     85.00 118.00   0.50    0.20    --   62.00  82.00 126.40   66
 38  \w     38.00  68.00   0.50    0.20    --   62.00  80.00 -43.98   60
 39  \w    110.00 135.00   0.50    0.20    --   62.00  82.00  93.73   50
 40  \w     37.00  63.00   0.50    0.20    --   62.00  82.00  93.73   52
 41  \w    111.00 137.00   0.50    0.20    --   66.00  79.00  47.14   52
 42  \w     42.00  68.00   0.50    0.20    --   66.00  81.00  57.17   52
 43  \w     43.00  76.00   0.50    0.20    --   66.00  78.00-158.74   66
 44  \w     42.00  67.00   0.50    0.20    --   66.00  79.00  47.14   50
 45  \w    -74.00 -46.00   0.50    0.20    --  -70.00 -82.00 -65.03   56
 46  \w    113.00 138.00   0.50    0.20    --   70.00  77.00-126.31   50
 47  \w     47.00  72.00   0.50    0.20    --   70.00  77.00-126.31   50
 48  \w    -74.00 -49.00   0.50    0.50    --  -74.00 -82.00 108.17   50
 49  \w    -78.00 -48.00   0.50    0.50    --  -74.00 -83.00-109.46   60
 50  \w    -75.00 -49.00   0.50    0.50    --  -74.00 -81.00  20.02   52
 51  \w    -77.00 -52.00   0.50    0.50    --  -78.00 -83.00 -14.42   50
 52  \w    -78.00 -52.00   0.50    0.50    --  -78.00 -83.00-111.77   52
 53  \w    -82.00 -52.00   0.50    0.50    --  -78.00 -83.00  93.12   60
 54  \w    -90.00 -52.00   0.50    0.50    --  -78.00 -83.00 129.62   76
 55  \w    -87.00 -52.00   0.50    0.50    --  -78.00 -83.00 -69.13   70
 56  \w   -149.00-122.00   0.50    0.50    --  -78.00 -83.00 -69.13   54
 57  \w   -122.00 -52.00   0.50    0.50    --  -78.00 -83.00 157.04  140
 58  \w    -79.00 -53.00   0.50    0.50    --  -78.00 -83.00   8.21   52
 59  \w    -82.00 -57.00   0.50    0.50    --  -82.00 -82.00  53.66   50
 60  \w    -85.00 -60.00   0.50    0.50    --  -82.00 -74.00-166.65   50
 61  \w    -81.00 -56.00   0.50    0.50    --  -82.00 -83.00  75.67   50
 62  \w    -93.00 -60.00   0.50    0.50    --  -86.00 -83.00-128.10   66
 63  \w    -86.00 -61.00   0.50    0.50    --  -86.00 -82.00-118.78   50
 64  \w    -96.00 -60.00   0.50    0.50    --  -86.00 -83.00-166.83   72
 65  \w    -91.00 -61.00   0.50    0.50    --  -86.00 -83.00 -30.76   60
 66  \w   -118.00 -93.00   0.50    0.50    --  -90.00 -76.00   4.91   50
 67  \w   -144.00 -67.00   0.50    0.50    --  -90.00 -77.00 153.78  154
 68  \w   -105.00 -67.00   0.50    0.50    --  -90.00 -76.00 -19.77   76
 69  \w   -162.00 -69.00   0.50    0.50    --  -90.00 -72.00 -88.56  186
 70  \w   -158.00-131.00   0.50    0.50    --  -90.00 -76.00 -19.77   54
 71  \w    -99.00 -67.00   0.50    0.50    --  -90.00 -76.00 125.98   64
 72  \w   -158.00-121.00   0.50    0.50    --  -90.00 -76.00 125.98   74
 73  \w   -161.00 -71.00   0.50    0.50    --  -90.00 -68.00  34.44  180
 74  \w   -159.00 -65.00   0.50    0.50    --  -90.00 -82.00 115.09  188
 75  \w    -93.00 -68.00   0.50    0.50    --  -90.00 -74.00  30.08   50
 76  \w   -161.00-114.00   0.50    0.50    --  -90.00 -74.00  30.08   94
 77  \w   -157.00 -66.00   0.50    0.50    --  -90.00 -81.00  64.34  182
 78  \w    -94.00 -68.00   0.50    0.50    --  -90.00 -74.00 -96.11   52
 79  \w    -93.00 -67.00   0.50    0.50    --  -90.00 -77.00 -48.34   52
 80  \w    -92.00 -67.00   0.50    0.50    --  -90.00 -76.00   4.91   50
 81  \w   -107.00 -72.00   0.50    0.50    --  -94.00 -74.00  69.68   70
 82  \w   -155.00-122.00   0.50    0.50    --  -94.00 -74.00  69.68   66
 83  \w   -146.00 -75.00   0.50    0.50    --  -98.00 -78.00-140.18  142
 84  \w   -143.00 -74.00   0.50    0.50    --  -98.00 -80.00 150.66  138
 85  \w   -115.00 -75.00   0.50    0.50    --  -98.00 -78.00-173.29   80
 86  \w   -161.00-121.00   0.50    0.50    --  -98.00 -78.00-173.29   80
 87  \w   -112.00 -75.00   0.50    0.50    --  -99.00 -79.00  32.18   74
 88  \w    -72.00 -46.00   0.50    0.50    --  -99.00 125.00 150.00   52
 89  \w   -160.00-134.00   0.50    0.50    --  -99.00 -79.00  32.18   52
 90  \w   -115.00 -45.00   0.50    0.50    --  -99.00 125.00  30.00  140
 91  \w   -127.00 -76.00   0.50    0.50    --  -99.00 -77.00 -30.00  102
 92  \w   -111.00 -28.00   0.50    0.50    --  -99.00  45.00-180.00  166
 93  \w    -94.00 -26.00   0.50    0.50    --  -99.00  61.00-180.00  136
 94  \w   -108.00 -90.50   0.50    0.50    --  -99.00 -81.00 103.74   35
;
_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      0.0027706000
_diffrn_orient_matrix_UB_12      0.1069742000
_diffrn_orient_matrix_UB_13      0.0180808000
_diffrn_orient_matrix_UB_21      0.1013799000
_diffrn_orient_matrix_UB_22      -0.0007342000
_diffrn_orient_matrix_UB_23      0.0045301000
_diffrn_orient_matrix_UB_31      -0.0072033000
_diffrn_orient_matrix_UB_32      0.0308126000
_diffrn_orient_matrix_UB_33      -0.0626512000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0093
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            127200
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.198
_diffrn_reflns_theta_min         3.704
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55578
_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            'dark green'
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1325
_refine_ls_number_reflns         9575
_refine_ls_number_restraints     6348
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0615
_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^)+(0.1016P)^2^+3.0129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9032
_reflns_number_total             9575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b12192_si_003.cif
_cod_data_source_block           tx393a
_cod_database_code               4133952
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHSi
_chemical_oxdiff_usercomment     CHSi
_reflns_odcompleteness_completeness 98.92
_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. Uiso/Uaniso restraints and constraints
C30 \\sim Si1 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim
Si1' \\sim C31' \\sim C32' \\sim C33' \\sim C34' \\sim C35' \\sim C36': within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim
C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim
C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim
C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim
C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim
C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim C1B \\sim C2B
\\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim C9B \\sim
C10B \\sim C11B \\sim C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim
C17B \\sim C18B \\sim C19B \\sim C20B \\sim C21B \\sim C22B \\sim C23B \\sim
C24B \\sim C25B \\sim C26B \\sim C27B \\sim C28B \\sim C29B \\sim C30B \\sim
C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\sim C36B \\sim C37B \\sim
C38B \\sim C39B \\sim C40B \\sim C41B \\sim C42B \\sim C43B \\sim C44B \\sim
C45B \\sim C46B \\sim C47B \\sim C48B \\sim C49B \\sim C50B \\sim C51B \\sim
C52B \\sim C53B \\sim C54B \\sim C55B \\sim C56B \\sim C57B \\sim C58B \\sim
C59B \\sim C60B \\sim C61B \\sim C62B \\sim C63B \\sim C64B \\sim C65B \\sim
C66B \\sim C67B \\sim C68B \\sim C69B \\sim C70B: within 2A with sigma of 0.03
and sigma for terminal atoms of 0.06
Uanis(C1A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A)
\\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A) \\sim Ueq,
Uanis(C8A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A)
\\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C17A) \\sim Ueq,
Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C20A) \\sim Ueq,
Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C23A) \\sim Ueq,
Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq,
Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C29A) \\sim Ueq,
Uanis(C30A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C33A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C35A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C37A) \\sim Ueq, Uanis(C38A) \\sim Ueq,
Uanis(C39A) \\sim Ueq, Uanis(C40A) \\sim Ueq, Uanis(C41A) \\sim Ueq,
Uanis(C42A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C44A) \\sim Ueq,
Uanis(C45A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C47A) \\sim Ueq,
Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C54A) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C56A) \\sim Ueq,
Uanis(C57A) \\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C59A) \\sim Ueq,
Uanis(C60A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C62A) \\sim Ueq,
Uanis(C63A) \\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C65A) \\sim Ueq,
Uanis(C66A) \\sim Ueq, Uanis(C67A) \\sim Ueq, Uanis(C68A) \\sim Ueq,
Uanis(C69A) \\sim Ueq, Uanis(C70A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C2B)
\\sim Ueq, Uanis(C3B) \\sim Ueq, Uanis(C4B) \\sim Ueq, Uanis(C5B) \\sim Ueq,
Uanis(C6B) \\sim Ueq, Uanis(C7B) \\sim Ueq, Uanis(C8B) \\sim Ueq, Uanis(C9B)
\\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C12B) \\sim Ueq,
Uanis(C13B) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C15B) \\sim Ueq,
Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq,
Uanis(C19B) \\sim Ueq, Uanis(C20B) \\sim Ueq, Uanis(C21B) \\sim Ueq,
Uanis(C22B) \\sim Ueq, Uanis(C23B) \\sim Ueq, Uanis(C24B) \\sim Ueq,
Uanis(C25B) \\sim Ueq, Uanis(C26B) \\sim Ueq, Uanis(C27B) \\sim Ueq,
Uanis(C28B) \\sim Ueq, Uanis(C29B) \\sim Ueq, Uanis(C30B) \\sim Ueq,
Uanis(C31B) \\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(C33B) \\sim Ueq,
Uanis(C34B) \\sim Ueq, Uanis(C35B) \\sim Ueq, Uanis(C36B) \\sim Ueq,
Uanis(C37B) \\sim Ueq, Uanis(C38B) \\sim Ueq, Uanis(C39B) \\sim Ueq,
Uanis(C40B) \\sim Ueq, Uanis(C41B) \\sim Ueq, Uanis(C42B) \\sim Ueq,
Uanis(C43B) \\sim Ueq, Uanis(C44B) \\sim Ueq, Uanis(C45B) \\sim Ueq,
Uanis(C46B) \\sim Ueq, Uanis(C47B) \\sim Ueq, Uanis(C48B) \\sim Ueq,
Uanis(C49B) \\sim Ueq, Uanis(C50B) \\sim Ueq, Uanis(C51B) \\sim Ueq,
Uanis(C52B) \\sim Ueq, Uanis(C53B) \\sim Ueq, Uanis(C54B) \\sim Ueq,
Uanis(C55B) \\sim Ueq, Uanis(C56B) \\sim Ueq, Uanis(C57B) \\sim Ueq,
Uanis(C58B) \\sim Ueq, Uanis(C59B) \\sim Ueq, Uanis(C60B) \\sim Ueq,
Uanis(C61B) \\sim Ueq, Uanis(C62B) \\sim Ueq, Uanis(C63B) \\sim Ueq,
Uanis(C64B) \\sim Ueq, Uanis(C65B) \\sim Ueq, Uanis(C66B) \\sim Ueq,
Uanis(C67B) \\sim Ueq, Uanis(C68B) \\sim Ueq, Uanis(C69B) \\sim Ueq,
Uanis(C70B) \\sim Ueq: with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Si1) = Uanis(Si1')
Uanis(C68A) = Uanis(C7B)
Uanis(C62A) = Uanis(C24B)
3. Rigid body (RIGU) restrains
 C30, Si1, C31, C32, C33, C34, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30, Si1', C31', C32', C33', C34', C35', C36'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
 C15A, C16A, C17A, C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A,
 C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A,
 C41A, C42A, C43A, C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C52A, C53A,
 C54A, C55A, C56A, C57A, C58A, C59A, C60A, C61A, C62A, C63A, C64A, C65A, C66A,
 C67A, C68A, C69A, C70A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B, C13B, C14B,
 C15B, C16B, C17B, C18B, C19B, C20B, C21B, C22B, C23B, C24B, C25B, C26B, C27B,
 C28B, C29B, C30B, C31B, C32B, C33B, C34B, C35B, C36B, C37B, C38B, C39B, C40B,
 C41B, C42B, C43B, C44B, C45B, C46B, C47B, C48B, C49B, C50B, C51B, C52B, C53B,
 C54B, C55B, C56B, C57B, C58B, C59B, C60B, C61B, C62B, C63B, C64B, C65B, C66B,
 C67B, C68B, C69B, C70B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C30, Si1, C31, C32, C33, C34, C35, C36} sigma for 1-2: 0.02, 1-3: 0.04
{C30, Si1', C31', C32', C33', C34', C35', C36'} sigma for 1-2: 0.02, 1-3: 0.04
as
{C38, Si2, C39, C40, C41, C42, C43, C44}
5. Others
 Sof(Si1')=Sof(C31')=Sof(H31C)=Sof(H31D)=Sof(C32')=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C33')=Sof(H33C)=Sof(H33D)=Sof(C34')=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35')=Sof(H35C)=Sof(H35D)=Sof(C36')=Sof(H36D)=Sof(H36E)=
 Sof(H36F)=1-FVAR(1)
 Sof(Si1)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=
 Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=
 Sof(C17B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=Sof(C21B)=Sof(C22B)=Sof(C23B)=
 Sof(C24B)=Sof(C25B)=Sof(C26B)=Sof(C27B)=Sof(C28B)=Sof(C29B)=Sof(C30B)=
 Sof(C31B)=Sof(C32B)=Sof(C33B)=Sof(C34B)=Sof(C35B)=Sof(C36B)=Sof(C37B)=
 Sof(C38B)=Sof(C39B)=Sof(C40B)=Sof(C41B)=Sof(C42B)=Sof(C43B)=Sof(C44B)=
 Sof(C45B)=Sof(C46B)=Sof(C47B)=Sof(C48B)=Sof(C49B)=Sof(C50B)=Sof(C51B)=
 Sof(C52B)=Sof(C53B)=Sof(C54B)=Sof(C55B)=Sof(C56B)=Sof(C57B)=Sof(C58B)=
 Sof(C59B)=Sof(C60B)=Sof(C61B)=Sof(C62B)=Sof(C63B)=Sof(C64B)=Sof(C65B)=
 Sof(C66B)=Sof(C67B)=Sof(C68B)=Sof(C69B)=Sof(C70B)=0.5*(1-FVAR(3))
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=
 Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=
 Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=
 Sof(C31A)=Sof(C32A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(C37A)=
 Sof(C38A)=Sof(C39A)=Sof(C40A)=Sof(C41A)=Sof(C42A)=Sof(C43A)=Sof(C44A)=
 Sof(C45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=Sof(C49A)=Sof(C50A)=Sof(C51A)=
 Sof(C52A)=Sof(C53A)=Sof(C54A)=Sof(C55A)=Sof(C56A)=Sof(C57A)=Sof(C58A)=
 Sof(C59A)=Sof(C60A)=Sof(C61A)=Sof(C62A)=Sof(C63A)=Sof(C64A)=Sof(C65A)=
 Sof(C66A)=Sof(C67A)=Sof(C68A)=Sof(C69A)=Sof(C70A)=0.5*FVAR(3)
6.a :
 C1A(C2A,C3A,C4A,C5A,C6A,C7A,C8A,C9A,C10A,C11A,C12A,C13A,C14A,C15A,C16A,C17A,
 C18A,C19A,C20A,C21A,C22A,C23A,C24A,C25A,C26A,C27A,C28A,C29A,C30A,C31A,C32A,
 C33A,C34A,C35A,C36A,C37A,C38A,C39A,C40A,C41A,C42A,C43A,C44A,C45A,C46A,C47A,
 C48A,C49A,C50A,C51A,C52A,C53A,C54A,C55A,C56A,C57A,C58A,C59A,C60A,C61A,C62A,
 C63A,C64A,C65A,C66A,C67A,C68A,C69A,C70A), C1B(C2B,C3B,C4B,C5B,C6B,C7B,C8B,C9B,
 C10B,C11B,C12B,C13B,C14B,C15B,C16B,C17B,C18B,C19B,C20B,C21B,C22B,C23B,C24B,
 C25B,C26B,C27B,C28B,C29B,C30B,C31B,C32B,C33B,C34B,C35B,C36B,C37B,C38B,C39B,
 C40B,C41B,C42B,C43B,C44B,C45B,C46B,C47B,C48B,C49B,C50B,C51B,C52B,C53B,C54B,
 C55B,C56B,C57B,C58B,C59B,C60B,C61B,C62B,C63B,C64B,C65B,C66B,C67B,C68B,C69B,
 C70B)
6.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C31'(H31C,H31D), C33'(H33C,
 H33D), C35'(H35C,H35D), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C17(H17),
 C18(H18), C19(H19)
6.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C32'(H32D,H32E,
 H32F), C34'(H34D,H34E,H34F), C36'(H36D,H36E,H36F), C40(H40A,H40B,H40C),
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C)
;
_shelx_res_checksum              25028
_shelx_hkl_checksum              78139
_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 1.683
_oxdiff_exptl_absorpt_empirical_full_min 0.586