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_4131421
_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         'C96 H118 Si4'
_chemical_formula_sum            'C96 H118 Si4'
_chemical_formula_weight         1384.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_cell_angle_alpha                98.332(2)
_cell_angle_beta                 90.9598(18)
_cell_angle_gamma                95.4335(19)
_cell_formula_units_Z            2
_cell_length_a                   8.93370(19)
_cell_length_b                   20.7978(5)
_cell_length_c                   23.4696(6)
_cell_measurement_reflns_used    13778
_cell_measurement_temperature    100.0(9)
_cell_measurement_theta_max      71.0370
_cell_measurement_theta_min      4.9780
_cell_volume                     4293.21(18)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (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      100.0(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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     57.00 108.00   1.00    4.00    --   35.53 178.00-180.00   51
  2  \w    -34.00  55.00   1.00    4.00    --   35.53 -37.00 -60.00   89
  3  \w      1.00  74.00   1.00    4.00    --   35.53 -99.00-180.00   73
  4  \w      1.00  74.00   1.00    4.00    --   35.53 -99.00 -90.00   73
  5  \w     19.00 103.00   1.00    4.00    --   35.53  57.00 -30.00   84
  6  \w      6.00 107.00   1.00    4.00    --   35.53  19.00 120.00  101
  7  \w     57.00 108.00   1.00    4.00    --   35.53 178.00-150.00   51
  8  \w      1.00  74.00   1.00    4.00    --   35.53 -99.00  30.00   73
  9  \w     57.00 108.00   1.00    4.00    --   35.53 178.00 -30.00   51
 10  \w    -32.00  52.00   1.00    4.00    --   35.53 -57.00 120.00   84
 11  \w     19.00 103.00   1.00    4.00    --   35.53  57.00-180.00   84
 12  \w    -32.00  52.00   1.00    4.00    --   35.53 -57.00-120.00   84
 13  \w     38.00 116.00   1.00   23.00    --  108.00-111.00   0.00   78
 14  \w     38.00  91.00   1.00   23.00    --  108.00 -30.00 -90.00   53
 15  \w     37.00 146.00   1.00   23.00    --  108.00 -15.00 -30.00  109
 16  \w     39.00 109.00   1.00   23.00    --  108.00 -94.00 -90.00   70
 17  \w     70.00 178.00   1.00   23.00    --  108.00  15.00-120.00  108
 18  \w     38.00  91.00   1.00   23.00    --  108.00 -30.00   0.00   53
 19  \w    100.00 178.00   1.00   23.00    --  108.00 111.00  60.00   78
 20  \w     41.00 126.00   1.00   23.00    --  108.00 -61.00-150.00   85
 21  \w     38.00 116.00   1.00   23.00    --  108.00-111.00  90.00   78
 22  \w     39.00 109.00   1.00   23.00    --  108.00 -94.00  60.00   70
 23  \w     40.00  99.00   1.00   23.00    --  108.00 -45.00 120.00   59
 24  \w    100.00 178.00   1.00   23.00    --  108.00 111.00 -30.00   78
 25  \w     38.00 116.00   1.00   23.00    --  108.00-111.00 -60.00   78
 26  \w     40.00  99.00   1.00   23.00    --  108.00 -45.00 -30.00   59
 27  \w     39.00 109.00   1.00   23.00    --  108.00 -94.00  30.00   70
 28  \w     40.00 135.00   1.00   23.00    --  108.00 -77.00-150.00   95
 29  \w     70.00 178.00   1.00   23.00    --  108.00  15.00 -60.00  108
 30  \w     38.00 116.00   1.00   23.00    --  108.00-111.00 -90.00   78
 31  \w     38.00  91.00   1.00   23.00    --  108.00 -30.00  90.00   53
 32  \w     39.00 109.00   1.00   23.00    --  108.00 -94.00   0.00   70
 33  \w     38.00  91.00   1.00   23.00    --  108.00 -30.00-120.00   53
 34  \w    100.00 178.00   1.00   23.00    --  108.00 110.00-144.00   78
 35  \w     70.00 178.00   1.00   23.00    --  108.00  15.00   0.00  108
 36  \w     38.00 116.00   1.00   23.00    --  108.00-111.00 150.00   78
 37  \w     40.00  99.00   1.00   23.00    --  108.00 -45.00  90.00   59
 38  \w     41.00 126.00   1.00   23.00    --  108.00 -61.00 -30.00   85
 39  \w    100.00 178.00   1.00   23.00    --  108.00 111.00 -60.00   78
 40  \w     40.00  99.00   1.00   23.00    --  108.00 -45.00-120.00   59
 41  \w     87.00 178.00   1.00   23.00    --  108.00  30.00  60.00   91
 42  \w     91.00 176.00   1.00   23.00    --  108.00  45.00 -60.00   85
 43  \w     41.00 126.00   1.00   23.00    --  108.00 -61.00-120.00   85
 44  \w     77.00 102.00   1.00   23.00    --  108.00 178.00 -60.00   25
 45  \w     87.00 115.00   1.00   23.00    --  108.00  30.00 -90.00   28
 46  \w     42.00  90.00   1.00   23.00    --  108.00 -30.00  30.00   48
 47  \w     46.00  71.00   1.00   23.00    --  108.00 -30.00 150.00   25
 48  \w     50.00  77.00   1.00   23.00    --  108.00 -45.00   0.00   27
 49  \w     44.00  92.00   1.00   23.00    --  108.00 -94.00 -60.00   48
 50  \w     49.00  76.00   1.00   23.00    --  108.00 -94.00 120.00   27
 51  \w    108.00 153.00   1.00   23.00    --  108.00  61.00 120.00   45
 52  \w    115.00 142.00   1.00   23.00    --  108.00  45.00  60.00   27
 53  \w     72.00 120.00   1.00   23.00    --  108.00 -61.00  60.00   48
 54  \w     94.00 126.00   1.00   23.00    --  108.00 -61.00  90.00   32
 55  \w    105.00 132.00   1.00   23.00    --  108.00 178.00 120.00   27
 56  \w     97.00 126.00   1.00   23.00    --  108.00 178.00 150.00   29
 57  \w     95.00 122.00   1.00   23.00    --  108.00 -77.00-180.00   27
 58  \w    124.00 178.00   1.00   23.00    --  108.00  15.00  30.00   54
 59  \w     84.00 130.00   1.00   23.00    --  108.00 -79.00 101.38   46
;
_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      -0.0443085000
_diffrn_orient_matrix_UB_12      0.0011395000
_diffrn_orient_matrix_UB_13      -0.0635397000
_diffrn_orient_matrix_UB_21      -0.0114518000
_diffrn_orient_matrix_UB_22      0.0740805000
_diffrn_orient_matrix_UB_23      0.0133255000
_diffrn_orient_matrix_UB_31      0.1671535000
_diffrn_orient_matrix_UB_32      0.0130340000
_diffrn_orient_matrix_UB_33      -0.0138010000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77120
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.612
_diffrn_reflns_theta_min         4.318
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1346
_refine_ls_number_reflns         16580
_refine_ls_number_restraints     1761
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0931
_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^)+(0.1418P)^2^+2.5959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12286
_reflns_number_total             16580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05204_si_004.cif
_cod_data_source_block           BCOdimer
_cod_original_cell_volume        4293.21(17)
_cod_database_code               4131421
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'c102 H106 Si4'
_reflns_odcompleteness_completeness 94.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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
All non-hydrogen atoms have similar U: within 1A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C3, C6, C1, C2, C4, C5, C7, C8, C1B, C2B, C4B, C5B, C7B, C8B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C123, C124, Si22, C226, C227, C228, C229, C230, C231, C232, C233, C234
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C135, C136, Si13, C138, C139, C140, C538, C539, C540, C141, C142, C143, C144,
 C145, C146
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C135, C136, Si23, C238, C239, C240, C241, C242, C243, C244, C245, C246
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C323, C324, Si32, C326, C327, C328, C329, C330, C331, C332, C333, C334
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C323, C324, Si42, C426, C427, C428, C429, C430, C431, C432, C433, C434
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C335, C336, Si33, C338, C339, C340, C341, C342, C343, C344, C345, C346
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C335, C336, Si43, C438, C439, C440, C441, C442, C443, C444, C445, C446
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C3, C6, C1B, C2B, C4B, C5B, C7B, C8B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C3, C6, C1, C2, C4, C5, C7, C8}
{C123, C124, Si22, C226, C227, C228, C229, C230, C231, C232, C233, C234} sigma
for 1-2: 0.02, 1-3: 0.04
{C135, C136, Si13, C138, C139, C140, C141, C142, C143, C144, C145, C146} sigma
for 1-2: 0.02, 1-3: 0.04
{C135, C136, Si13, C538, C539, C540, C141, C142, C143, C144, C145, C146} sigma
for 1-2: 0.02, 1-3: 0.04
{C135, C136, Si23, C238, C239, C240, C241, C242, C243, C244, C245, C246} sigma
for 1-2: 0.02, 1-3: 0.04
{C323, C324, Si32, C326, C327, C328, C329, C330, C331, C332, C333, C334} sigma
for 1-2: 0.02, 1-3: 0.04
{C323, C324, Si42, C426, C427, C428, C429, C430, C431, C432, C433, C434} sigma
for 1-2: 0.02, 1-3: 0.04
{C335, C336, Si33, C338, C339, C340, C341, C342, C343, C344, C345, C346} sigma
for 1-2: 0.02, 1-3: 0.04
{C335, C336, Si43, C438, C439, C440, C441, C442, C443, C444, C445, C446} sigma
for 1-2: 0.02, 1-3: 0.04
as
{C123, C124, Si12, C126, C127, C128, C129, C130, C131, C132, C133, C134}
5. Others
 -1*[Sof(Si12)+Sof(C126)+Sof(H126)+Sof(C127)+Sof(H12A)+Sof(H12B)+Sof(H12C)+
 Sof(C128)+Sof(H12D)+Sof(H12E)+Sof(H12F)+Sof(C129)+Sof(H129)+Sof(C130)+
 Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C131)+Sof(H13D)+Sof(H13E)+Sof(H13F)+
 Sof(C132)+Sof(H132)+Sof(C133)+Sof(H13G)+Sof(H13H)+Sof(H13I)+Sof(C134)+
 Sof(H13J)+Sof(H13K)+Sof(H13L)+Sof(Si22)+Sof(C226)+Sof(H226)+Sof(C227)+
 Sof(H22A)+Sof(H22B)+Sof(H22C)+Sof(C228)+Sof(H22D)+Sof(H22E)+Sof(H22F)+
 Sof(C229)+Sof(H229)+Sof(C230)+Sof(H23A)+Sof(H23B)+Sof(H23C)+Sof(C231)+
 Sof(H23D)+Sof(H23E)+Sof(H23F)+Sof(C232)+Sof(H232)+Sof(C233)+Sof(H23G)+
 Sof(H23H)+Sof(H23I)+Sof(C234)+Sof(H23J)+Sof(H23K)+Sof(H23L)+Sof(Si13)+
 Sof(C141)+Sof(H141)+Sof(C142)+Sof(H14D)+Sof(H14E)+Sof(H14F)+Sof(C143)+
 Sof(H14G)+Sof(H14H)+Sof(H14I)+Sof(C144)+Sof(H144)+Sof(C145)+Sof(H14J)+
 Sof(H14K)+Sof(H14L)+Sof(C146)+Sof(H14M)+Sof(H14N)+Sof(H14O)+Sof(Si23)+
 Sof(C238)+Sof(H238)+Sof(C239)+Sof(H23M)+Sof(H23N)+Sof(H23O)+Sof(C240)+
 Sof(H24A)+Sof(H24B)+Sof(H24C)+Sof(C241)+Sof(H241)+Sof(C242)+Sof(H24D)+
 Sof(H24E)+Sof(H24F)+Sof(C243)+Sof(H24G)+Sof(H24H)+Sof(H24I)+Sof(C244)+
 Sof(H244)+Sof(C245)+Sof(H24J)+Sof(H24K)+Sof(H24L)+Sof(C246)+Sof(H24M)+
 Sof(H24N)+Sof(H24O)+Sof(Si32)+Sof(C326)+Sof(H326)+Sof(C327)+Sof(H32A)+
 Sof(H32B)+Sof(H32C)+Sof(C328)+Sof(H32D)+Sof(H32E)+Sof(H32F)+Sof(C329)+
 Sof(H329)+Sof(C330)+Sof(H33A)+Sof(H33B)+Sof(H33C)+Sof(C331)+Sof(H33D)+
 Sof(H33E)+Sof(H33F)+Sof(C332)+Sof(H332)+Sof(C333)+Sof(H33G)+Sof(H33H)+
 Sof(H33I)+Sof(C334)+Sof(H33J)+Sof(H33K)+Sof(H33L)+Sof(Si42)+Sof(C426)+
 Sof(H426)+Sof(C427)+Sof(H42A)+Sof(H42B)+Sof(H42C)+Sof(C428)+Sof(H42D)+
 Sof(H42E)+Sof(H42F)+Sof(C429)+Sof(H429)+Sof(C430)+Sof(H43A)+Sof(H43B)+
 Sof(H43C)+Sof(C431)+Sof(H43D)+Sof(H43E)+Sof(H43F)+Sof(C432)+Sof(H432)+
 Sof(C433)+Sof(H43G)+Sof(H43H)+Sof(H43I)+Sof(C434)+Sof(H43J)+Sof(H43K)+
 Sof(H43L)+Sof(Si33)+Sof(C338)+Sof(H338)+Sof(C339)+Sof(H33M)+Sof(H33N)+
 Sof(H33O)+Sof(C340)+Sof(H34A)+Sof(H34B)+Sof(H34C)+Sof(C341)+Sof(H341)+
 Sof(C342)+Sof(H34D)+Sof(H34E)+Sof(H34F)+Sof(C343)+Sof(H34G)+Sof(H34H)+
 Sof(H34I)+Sof(C344)+Sof(H344)+Sof(C345)+Sof(H34J)+Sof(H34K)+Sof(H34L)+
 Sof(C346)+Sof(H34M)+Sof(H34N)+Sof(H34O)+Sof(Si43)+Sof(C438)+Sof(H438)+
 Sof(C439)+Sof(H43M)+Sof(H43N)+Sof(H43O)+Sof(C440)+Sof(H44A)+Sof(H44B)+
 Sof(H44C)+Sof(C441)+Sof(H441)+Sof(C442)+Sof(H44D)+Sof(H44E)+Sof(H44F)+
 Sof(C443)+Sof(H44G)+Sof(H44H)+Sof(H44I)+Sof(C444)+Sof(H444)+Sof(C445)+
 Sof(H44J)+Sof(H44K)+Sof(H44L)+Sof(C446)+Sof(H44M)+Sof(H44N)+Sof(H44O)]+1*
 [Sof(C138)+Sof(H138)+Sof(C139)+Sof(H13M)+Sof(H13N)+Sof(H13O)+Sof(C140)+
 Sof(H14A)+Sof(H14B)+Sof(H14C)]+1*[Sof(C538)+Sof(H538)+Sof(C539)+Sof(H53A)+
 Sof(H53B)+Sof(H53C)+Sof(C540)+Sof(H54A)+Sof(H54B)+Sof(H54C)]=0 with esd of
 0.002
 Sof(C1B)=Sof(H1B1)=Sof(H1B2)=Sof(C2B)=Sof(H2B1)=Sof(H2B2)=Sof(C4B)=Sof(H4B1)=
 Sof(H4B2)=Sof(C5B)=Sof(H5B1)=Sof(H5B2)=Sof(C7B)=Sof(H7B1)=Sof(H7B2)=Sof(C8B)=
 Sof(H8B1)=Sof(H8B2)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 FVAR(1)
 Sof(Si22)=Sof(C226)=Sof(H226)=Sof(C227)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C228)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C229)=Sof(H229)=Sof(C230)=
 Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C231)=Sof(H23D)=Sof(H23E)=Sof(H23F)=
 Sof(C232)=Sof(H232)=Sof(C233)=Sof(H23G)=Sof(H23H)=Sof(H23I)=Sof(C234)=
 Sof(H23J)=Sof(H23K)=Sof(H23L)=Sof(Si23)=Sof(C238)=Sof(H238)=Sof(C239)=
 Sof(H23M)=Sof(H23N)=Sof(H23O)=Sof(C240)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C241)=Sof(H241)=Sof(C242)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C243)=
 Sof(H24G)=Sof(H24H)=Sof(H24I)=Sof(C244)=Sof(H244)=Sof(C245)=Sof(H24J)=
 Sof(H24K)=Sof(H24L)=Sof(C246)=Sof(H24M)=Sof(H24N)=Sof(H24O)=Sof(Si42)=
 Sof(C426)=Sof(H426)=Sof(C427)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C428)=
 Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C429)=Sof(H429)=Sof(C430)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(C431)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C432)=
 Sof(H432)=Sof(C433)=Sof(H43G)=Sof(H43H)=Sof(H43I)=Sof(C434)=Sof(H43J)=
 Sof(H43K)=Sof(H43L)=Sof(Si43)=Sof(C438)=Sof(H438)=Sof(C439)=Sof(H43M)=
 Sof(H43N)=Sof(H43O)=Sof(C440)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C441)=
 Sof(H441)=Sof(C442)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C443)=Sof(H44G)=
 Sof(H44H)=Sof(H44I)=Sof(C444)=Sof(H444)=Sof(C445)=Sof(H44J)=Sof(H44K)=
 Sof(H44L)=Sof(C446)=Sof(H44M)=Sof(H44N)=Sof(H44O)=1-FVAR(2)
 Sof(Si12)=Sof(C126)=Sof(H126)=Sof(C127)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C128)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C129)=Sof(H129)=Sof(C130)=
 Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C131)=Sof(H13D)=Sof(H13E)=Sof(H13F)=
 Sof(C132)=Sof(H132)=Sof(C133)=Sof(H13G)=Sof(H13H)=Sof(H13I)=Sof(C134)=
 Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(Si13)=Sof(C141)=Sof(H141)=Sof(C142)=
 Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C143)=Sof(H14G)=Sof(H14H)=Sof(H14I)=
 Sof(C144)=Sof(H144)=Sof(C145)=Sof(H14J)=Sof(H14K)=Sof(H14L)=Sof(C146)=
 Sof(H14M)=Sof(H14N)=Sof(H14O)=Sof(Si32)=Sof(C326)=Sof(H326)=Sof(C327)=
 Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C328)=Sof(H32D)=Sof(H32E)=Sof(H32F)=
 Sof(C329)=Sof(H329)=Sof(C330)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C331)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C332)=Sof(H332)=Sof(C333)=Sof(H33G)=
 Sof(H33H)=Sof(H33I)=Sof(C334)=Sof(H33J)=Sof(H33K)=Sof(H33L)=Sof(Si33)=
 Sof(C338)=Sof(H338)=Sof(C339)=Sof(H33M)=Sof(H33N)=Sof(H33O)=Sof(C340)=
 Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C341)=Sof(H341)=Sof(C342)=Sof(H34D)=
 Sof(H34E)=Sof(H34F)=Sof(C343)=Sof(H34G)=Sof(H34H)=Sof(H34I)=Sof(C344)=
 Sof(H344)=Sof(C345)=Sof(H34J)=Sof(H34K)=Sof(H34L)=Sof(C346)=Sof(H34M)=
 Sof(H34N)=Sof(H34O)=FVAR(2)
 Sof(C138)=Sof(H138)=Sof(C139)=Sof(H13M)=Sof(H13N)=Sof(H13O)=Sof(C140)=
 Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(3)
 Sof(C538)=Sof(H538)=Sof(C539)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C540)=
 Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C126(H126), C129(H129), C132(H132), C226(H226), C229(H229), C232(H232),
 C138(H138), C538(H538), C141(H141), C144(H144), C238(H238), C241(H241),
 C244(H244), C326(H326), C329(H329), C332(H332), C426(H426), C429(H429),
 C432(H432), C338(H338), C341(H341), C344(H344), C438(H438), C441(H441),
 C444(H444)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C1B(H1B1,H1B2), C2B(H2B1,H2B2), C4B(H4B1,H4B2), C5B(H5B1,H5B2), C7B(H7B1,H7B2),
  C8B(H8B1,H8B2)
6.c Me refined with riding coordinates:
 C127(H12A,H12B,H12C), C128(H12D,H12E,H12F), C130(H13A,H13B,H13C), C131(H13D,
 H13E,H13F), C133(H13G,H13H,H13I), C134(H13J,H13K,H13L), C227(H22A,H22B,H22C),
 C228(H22D,H22E,H22F), C230(H23A,H23B,H23C), C231(H23D,H23E,H23F), C233(H23G,
 H23H,H23I), C234(H23J,H23K,H23L), C139(H13M,H13N,H13O), C140(H14A,H14B,H14C),
 C539(H53A,H53B,H53C), C540(H54A,H54B,H54C), C142(H14D,H14E,H14F), C143(H14G,
 H14H,H14I), C145(H14J,H14K,H14L), C146(H14M,H14N,H14O), C239(H23M,H23N,H23O),
 C240(H24A,H24B,H24C), C242(H24D,H24E,H24F), C243(H24G,H24H,H24I), C245(H24J,
 H24K,H24L), C246(H24M,H24N,H24O), C327(H32A,H32B,H32C), C328(H32D,H32E,H32F),
 C330(H33A,H33B,H33C), C331(H33D,H33E,H33F), C333(H33G,H33H,H33I), C334(H33J,
 H33K,H33L), C427(H42A,H42B,H42C), C428(H42D,H42E,H42F), C430(H43A,H43B,H43C),
 C431(H43D,H43E,H43F), C433(H43G,H43H,H43I), C434(H43J,H43K,H43L), C339(H33M,
 H33N,H33O), C340(H34A,H34B,H34C), C342(H34D,H34E,H34F), C343(H34G,H34H,H34I),
 C345(H34J,H34K,H34L), C346(H34M,H34N,H34O), C439(H43M,H43N,H43O), C440(H44A,
 H44B,H44C), C442(H44D,H44E,H44F), C443(H44G,H44H,H44I), C445(H44J,H44K,H44L),
 C446(H44M,H44N,H44O)
6.d Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C105(H105), C109(H109), C111(H111), C112(H112),
 C113(H113), C114(H114), C116(H116), C120(H120), C122(H122), C302(H302),
 C303(H303), C305(H305), C309(H309), C311(H311), C312(H312), C313(H313),
 C314(H314), C316(H316), C320(H320), C322(H322)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   5228
_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 1.935
_oxdiff_exptl_absorpt_empirical_full_min 0.671