Tuning Singlet Fission in π-Bridge-π Chromophores.
Kumarasamy, Elango; Sanders, Samuel N.; Tayebjee, Murad J. Y.; Asadpoordarvish, Amir; Hele, Timothy J. H.; Fuemmeler, Eric G.; Pun, Andrew B.; Yablon, Lauren M.; Low, Jonathan Z.; Paley, Daniel W.; Dean, Jacob C.; Choi, Bonnie; Scholes, Gregory D.; Steigerwald, Michael L.; Ananth, Nandini; McCamey, Dane R.; Sfeir, Matthew Y.; Campos, Luis M.; Journal of the American Chemical Society 139 (2017) 12488–12494; doi:10.1021/jacs.7b05204

data_4131422
_publ_section_title
;
 Tuning Singlet Fission in \p-Bridge-\p Chromophores.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12488
_journal_page_last               12494
_journal_paper_doi               10.1021/jacs.7b05204
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C91 H106 F6 Si4'
_chemical_formula_sum            'C91 H106 F6 Si4'
_chemical_formula_weight         1426.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                90
_cell_angle_beta                 106.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.5637(5)
_cell_length_b                   7.89746(9)
_cell_length_c                   41.3109(9)
_cell_measurement_reflns_used    38446
_cell_measurement_temperature    99.8(5)
_cell_measurement_theta_max      71.3600
_cell_measurement_theta_min      4.4260
_cell_volume                     8305.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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     19.00 103.00   1.00    2.50    --   35.53  57.00   0.00   84
  2  \w      1.00  74.00   1.00    2.50    --   35.53 -99.00 -30.00   73
  3  \w      1.00  74.00   1.00    2.50    --   35.53 -99.00  60.00   73
  4  \w     19.00 103.00   1.00    2.50    --   35.53  57.00 -90.00   84
  5  \w      9.00 103.00   1.00    2.50    --   35.53  77.00 -60.00   94
  6  \w      9.00  79.00   1.00    2.50    --   35.53-107.00-100.00   70
  7  \w    -34.00  55.00   1.00    2.50    --   35.53 -37.00  90.00   89
  8  \w     19.00 103.00   1.00    2.50    --   35.53  57.00-120.00   84
  9  \w     35.00 103.00   1.00    2.50    --   35.53-148.00-163.00   68
 10  \w    -32.00  52.00   1.00    2.50    --   35.53 -57.00-180.00   84
 11  \w     38.00  91.00   1.00   14.00    --  108.00 -30.00 120.00   53
 12  \w     70.00 178.00   1.00   14.00    --  108.00  15.00   0.00  108
 13  \w     38.00 116.00   1.00   14.00    --  108.00-111.00   0.00   78
 14  \w     39.00 109.00   1.00   14.00    --  108.00 -94.00-180.00   70
 15  \w     41.00 126.00   1.00   14.00    --  108.00 -61.00  60.00   85
 16  \w     38.00 116.00   1.00   14.00    --  108.00-111.00 -30.00   78
 17  \w     38.00  91.00   1.00   14.00    --  108.00 -30.00   0.00   53
 18  \w     38.00  91.00   1.00   14.00    --  108.00 -30.00 150.00   53
 19  \w     91.00 176.00   1.00   14.00    --  108.00  45.00-120.00   85
 20  \w     39.00 109.00   1.00   14.00    --  108.00 -94.00  90.00   70
 21  \w     39.00 109.00   1.00   14.00    --  108.00 -94.00 -90.00   70
 22  \w     40.00  99.00   1.00   14.00    --  108.00 -45.00 -90.00   59
 23  \w     40.00  99.00   1.00   14.00    --  108.00 -45.00 -30.00   59
 24  \w     38.00  91.00   1.00   14.00    --  108.00 -30.00  60.00   53
 25  \w     40.00 135.00   1.00   14.00    --  108.00 -77.00 -90.00   95
 26  \w     37.00 146.00   1.00   14.00    --  108.00 -15.00 -90.00  109
 27  \w     38.00  91.00   1.00   14.00    --  108.00 -30.00-180.00   53
 28  \w     38.00 116.00   1.00   14.00    --  108.00-111.00  90.00   78
 29  \w     39.00 109.00   1.00   14.00    --  108.00 -94.00-150.00   70
 30  \w     38.00  91.00   1.00   14.00    --  108.00 -30.00-150.00   53
 31  \w     38.00 116.00   1.00   14.00    --  108.00-111.00 150.00   78
 32  \w     39.00 109.00   1.00   14.00    --  108.00 -94.00  30.00   70
 33  \w     39.00 109.00   1.00   14.00    --  108.00 -94.00 120.00   70
 34  \w     40.00  99.00   1.00   14.00    --  108.00 -45.00 150.00   59
 35  \w     70.00 178.00   1.00   14.00    --  108.00  15.00 150.00  108
 36  \w     16.00 105.00   1.00    2.50    --   35.53  37.00 -90.00   89
 37  \w      9.00 103.00   1.00    2.50    --   35.53  77.00  90.00   94
 38  \w     16.00 105.00   1.00    2.50    --   35.53  37.00-150.00   89
 39  \w      9.00 103.00   1.00    2.50    --   35.53  77.00  30.00   94
 40  \w      9.00 103.00   1.00    2.50    --   35.53  77.00 120.00   94
 41  \w     19.00 103.00   1.00    2.50    --   35.53  57.00  90.00   84
 42  \w    -34.00  55.00   1.00    2.50    --   35.53 -37.00 -90.00   89
 43  \w      9.00 103.00   1.00    2.50    --   35.53  77.00-150.00   94
 44  \w    -34.00  55.00   1.00    2.50    --   35.53 -37.00   0.00   89
 45  \w      9.00 103.00   1.00    2.50    --   35.53  77.00 -90.00   94
 46  \w     16.00 105.00   1.00    2.50    --   35.53  37.00  90.00   89
 47  \w     90.00 175.00   1.00   14.00    --  108.00  61.00 150.00   85
 48  \w     87.00 178.00   1.00   14.00    --  108.00  30.00-150.00   91
 49  \w     81.00 176.00   1.00   14.00    --  108.00  77.00 150.00   95
 50  \w     91.00 176.00   1.00   14.00    --  108.00  45.00 -90.00   85
 51  \w     90.00 175.00   1.00   14.00    --  108.00  61.00-120.00   85
 52  \w     81.00 176.00   1.00   14.00    --  108.00  77.00  30.00   95
 53  \w     87.00 178.00   1.00   14.00    --  108.00  30.00  60.00   91
 54  \w     91.00 176.00   1.00   14.00    --  108.00  45.00-150.00   85
 55  \w     81.00 176.00   1.00   14.00    --  108.00  77.00 -60.00   95
 56  \w     81.00 176.00   1.00   14.00    --  108.00  77.00 -90.00   95
 57  \w     81.00 176.00   1.00   14.00    --  108.00  77.00  90.00   95
 58  \w     81.00 176.00   1.00   14.00    --  108.00  77.00 120.00   95
 59  \w     81.00 176.00   1.00   14.00    --  108.00  77.00 -30.00   95
 60  \w     90.00 175.00   1.00   14.00    --  108.00  61.00-150.00   85
 61  \w     87.00 178.00   1.00   14.00    --  108.00  30.00  90.00   91
 62  \w     81.00 176.00   1.00   14.00    --  108.00  77.00  60.00   95
 63  \w     90.00 175.00   1.00   14.00    --  108.00  61.00-180.00   85
 64  \w     90.00 175.00   1.00   14.00    --  108.00  61.00 120.00   85
 65  \w     87.00 178.00   1.00   14.00    --  108.00  30.00  30.00   91
 66  \w     90.00 175.00   1.00   14.00    --  108.00  61.00 -90.00   85
 67  \w     87.00 178.00   1.00   14.00    --  108.00  30.00   0.00   91
 68  \w     81.00 176.00   1.00   14.00    --  108.00  77.00   0.00   95
 69  \w     19.00 103.00   1.00    2.50    --   35.53  57.00 150.00   84
 70  \w     19.00 103.00   1.00    2.50    --   35.53  57.00 120.00   84
 71  \w      9.00 103.00   1.00    2.50    --   35.53  77.00 -30.00   94
 72  \w     16.00 105.00   1.00    2.50    --   35.53  37.00   0.00   89
 73  \w      6.00 107.00   1.00    2.50    --   35.53  19.00 -60.00  101
 74  \w      9.00 103.00   1.00    2.50    --   35.53  77.00  60.00   94
 75  \w      9.00 103.00   1.00    2.50    --   35.53  77.00 150.00   94
 76  \w     19.00 103.00   1.00    2.50    --   35.53  57.00 -60.00   84
 77  \w     19.00 103.00   1.00    2.50    --   35.53  57.00  60.00   84
 78  \w     16.00 105.00   1.00    2.50    --   35.53  37.00  30.00   89
 79  \w     16.00 105.00   1.00    2.50    --   35.53  37.00 150.00   89
 80  \w     90.00 175.00   1.00   14.00    --  108.00  61.00  90.00   85
 81  \w     81.00 176.00   1.00   14.00    --  108.00  77.00-180.00   95
 82  \w     81.00 176.00   1.00   14.00    --  108.00  77.00-150.00   95
 83  \w     81.00 176.00   1.00   14.00    --  108.00  77.00-120.00   95
 84  \w     90.00 175.00   1.00   14.00    --  108.00  61.00 -30.00   85
 85  \w     90.00 175.00   1.00   14.00    --  108.00  61.00 -60.00   85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0231447000
_diffrn_orient_matrix_UB_12      -0.1491515000
_diffrn_orient_matrix_UB_13      -0.0235910000
_diffrn_orient_matrix_UB_21      0.0205261000
_diffrn_orient_matrix_UB_22      -0.1245298000
_diffrn_orient_matrix_UB_23      0.0295467000
_diffrn_orient_matrix_UB_31      -0.0519906000
_diffrn_orient_matrix_UB_32      0.0172186000
_diffrn_orient_matrix_UB_33      0.0092221000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            136992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.691
_diffrn_reflns_theta_min         4.636
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       plank
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         8069
_refine_ls_number_restraints     3210
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0931P)^2^+13.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7190
_reflns_number_total             8069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05204_si_003.cif
_cod_data_source_block           wholemol2
_cod_database_code               4131422
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C92 Si4 F6 H100'
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
 C104-C109 \\sim C108-C109
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
All non-hydrogen atoms have similar U: within 1A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. 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
5. Same fragment restrains
{C51, C52, C53, C54, C55, C56, C57, C58, C59, C60, C61, C62, C63, C64, C65,
C66, C67, C68, C69, C70, C71, C72} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17,
C18, C19, C20, C21, C22}
{C23, C24B, Si2B, C26B, C27B, C28B, C29B, C30B, C31B, C32B, C33B, C34B} sigma
for 1-2: 0.02, 1-3: 0.04
{C35, C36, Si37, C38, C39, C40, C41, C42, C43, C44, C45, C46} sigma for 1-2:
0.02, 1-3: 0.04
{C35, C36, Si37, C38, C39, C40, C41, C42, C43, C44B, C45B, C46B} sigma for 1-2:
0.02, 1-3: 0.04
{C73, C74, Si75, C76, C77, C78, C79, C80, C81, C82, C83, C84} sigma for 1-2:
0.02, 1-3: 0.04
{C73, C74, Si75, C76, C77, C78, C79, C80, C81, C82B, C83B, C84B} sigma for 1-2:
0.02, 1-3: 0.04
{C85, C86, Si87, C88, C89, C90, C91, C92, C93, C94, C95, C96} sigma for 1-2:
0.02, 1-3: 0.04
{C85, C86, Si87, C88B, C89B, C90B, C91B, C92B, C93B, C94B, C95B, C96B} sigma
for 1-2: 0.02, 1-3: 0.04
as
{C23, C24, Si25, C26, C27, C28, C29, C30, C31, C32, C33, C34}
6. Others
 Sof(C24B)=Sof(Si2B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29B)=
 Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C31B)=Sof(H31D)=Sof(H31E)=
 Sof(H31F)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=0.5*(1-FVAR(2))
 Sof(C24)=Sof(Si25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 0.5*FVAR(2)
 Sof(C44B)=Sof(H44B)=Sof(C45B)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46B)=
 Sof(H46D)=Sof(H46E)=Sof(H46F)=0.5*(1-FVAR(3))
 Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=
 Sof(H46B)=Sof(H46C)=0.5*FVAR(3)
 Sof(C88B)=Sof(H88B)=Sof(C89B)=Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(C90B)=
 Sof(H90D)=Sof(H90E)=Sof(H90F)=Sof(C91B)=Sof(H91B)=Sof(C92B)=Sof(H92D)=
 Sof(H92E)=Sof(H92F)=Sof(C93B)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C94B)=
 Sof(H94B)=Sof(C95B)=Sof(H95D)=Sof(H95E)=Sof(H95F)=Sof(C96B)=Sof(H96D)=
 Sof(H96E)=Sof(H96F)=Sof(Q1)=Sof(Q2)=Sof(Q3)=Sof(Q4)=Sof(Q5)=Sof(Q6)=Sof(Q7)=
 Sof(Q8)=Sof(Q9)=Sof(Q10)=Sof(Q11)=Sof(Q12)=Sof(Q13)=Sof(Q14)=Sof(Q15)=Sof(Q16)=
 Sof(Q17)=Sof(Q18)=Sof(Q19)=Sof(Q20)=Sof(Q21)=Sof(Q22)=Sof(Q23)=Sof(Q24)=
 Sof(Q25)=Sof(Q26)=Sof(Q27)=Sof(Q28)=Sof(Q29)=Sof(Q30)=Sof(Q31)=Sof(Q32)=
 Sof(Q33)=Sof(Q34)=Sof(Q35)=Sof(Q36)=Sof(Q37)=Sof(Q38)=Sof(Q39)=Sof(Q40)=
 Sof(Q41)=Sof(Q42)=Sof(Q43)=Sof(Q44)=Sof(Q45)=Sof(Q46)=Sof(Q47)=Sof(Q48)=
 Sof(Q49)=Sof(Q50)=0.5*(1-FVAR(4))
 Sof(C88)=Sof(H88)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C90)=Sof(H90A)=
 Sof(H90B)=Sof(H90C)=Sof(C91)=Sof(H91)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95A)=
 Sof(H95B)=Sof(H95C)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=0.5*FVAR(4)
 Sof(C82B)=Sof(H82B)=Sof(C83B)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C84B)=
 Sof(H84D)=Sof(H84E)=Sof(H84F)=0.5*(1-FVAR(5))
 Sof(C82)=Sof(H82)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C84)=Sof(H84A)=
 Sof(H84B)=Sof(H84C)=0.5*FVAR(5)
 Fixed Sof: F101(0.5) F102(0.5) F103(0.5) C104(0.5) F105(0.5) F106(0.5)
 F107(0.5) C108(0.5) C109(0.5) C1(0.5) C2(0.5) H2(0.5) C3(0.5) C4(0.5) H4(0.5)
 C5(0.5) C6(0.5) C7(0.5) C8(0.5) H8(0.5) C9(0.5) C10(0.5) H10(0.5) C11(0.5)
 H11(0.5) C12(0.5) H12(0.5) C13(0.5) H13(0.5) C14(0.5) C15(0.5) H15(0.5)
 C16(0.5) C17(0.5) C18(0.5) C19(0.5) H19(0.5) C20(0.5) C21(0.5) H21(0.5)
 C22(0.5) H22(0.5) C23(0.5) C35(0.5) C36(0.5) Si37(0.5) C38(0.5) H38(0.5)
 C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
 C41(0.5) H41(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) H43C(0.5) C51(0.5) C52(0.5) H52(0.5) C53(0.5) C54(0.5) H54(0.5)
 C55(0.5) C56(0.5) C57(0.5) C58(0.5) H58(0.5) C59(0.5) C60(0.5) H60(0.5)
 C61(0.5) H61(0.5) C62(0.5) H62(0.5) C63(0.5) H63(0.5) C64(0.5) C65(0.5)
 H65(0.5) C66(0.5) C67(0.5) C68(0.5) C69(0.5) H69(0.5) C70(0.5) C71(0.5)
 H71(0.5) C72(0.5) H72(0.5) C73(0.5) C74(0.5) Si75(0.5) C76(0.5) H76(0.5)
 C77(0.5) H77A(0.5) H77B(0.5) H77C(0.5) C78(0.5) H78A(0.5) H78B(0.5) H78C(0.5)
 C79(0.5) H79(0.5) C80(0.5) H80A(0.5) H80B(0.5) H80C(0.5) C81(0.5) H81A(0.5)
 H81B(0.5) H81C(0.5) C85(0.5) C86(0.5) Si87(0.5)
7.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C32(H32), C26B(H26B), C29B(H29B), C32B(H32B), C38(H38),
 C41(H41), C44(H44), C44B(H44B), C76(H76), C79(H79), C82(H82), C82B(H82B),
 C88(H88), C91(H91), C94(H94), C88B(H88B), C91B(H91B), C94B(H94B)
7.b Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C27B(H27D,H27E,H27F),
 C28B(H28D,H28E,H28F), C30B(H30D,H30E,H30F), C31B(H31D,H31E,H31F), C33B(H33D,
 H33E,H33F), C34B(H34D,H34E,H34F), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,
 H46C), C45B(H45D,H45E,H45F), C46B(H46D,H46E,H46F), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C83B(H83D,H83E,H83F), C84B(H84D,H84E,H84F),
 C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C89B(H89D,H89E,H89F),
 C90B(H90D,H90E,H90F), C92B(H92D,H92E,H92F), C93B(H93D,H93E,H93F), C95B(H95D,
 H95E,H95F), C96B(H96D,H96E,H96F)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15),
 C19(H19), C21(H21), C22(H22), C52(H52), C54(H54), C58(H58), C60(H60), C61(H61),
  C62(H62), C63(H63), C65(H65), C69(H69), C71(H71), C72(H72)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.444
_oxdiff_exptl_absorpt_empirical_full_min 0.656