A Helicene Nanoribbon with Greatly Amplified Chirality.
Schuster, Nathaniel J.; Hernández Sánchez, Raúl; Bukharina, Daria; Kotov, Nicholas A.; Berova, Nina; Ng, Fay; Steigerwald, Michael L.; Nuckolls, Colin; Journal of the American Chemical Society 140 (2018) 6235–6239; doi:10.1021/jacs.8b03535

data_4132378
_publ_section_title
;
 A Helicene Nanoribbon with Greatly Amplified Chirality.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6235
_journal_page_last               6239
_journal_paper_doi               10.1021/jacs.8b03535
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C155.45 H138.92 N6 O12, 0.55(C), 4(C2 H3 N)'
_chemical_formula_sum            'C164 H150.76 N10 O12'
_chemical_formula_weight         2453.70
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                92.704(6)
_cell_angle_beta                 92.421(6)
_cell_angle_gamma                107.771(9)
_cell_formula_units_Z            2
_cell_length_a                   16.4092(16)
_cell_length_b                   16.4773(16)
_cell_length_c                   28.5237(13)
_cell_measurement_reflns_used    4318
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.5460
_cell_measurement_theta_min      3.6740
_cell_volume                     7323.0(11)
_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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_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    -66.00  35.00   1.00    5.00    --  -36.69  19.00  60.00  101
  2  \w   -104.00 -20.00   1.00    5.00    --  -36.69 -57.00-180.00   84
  3  \w   -104.00 -20.00   1.00    5.00    --  -36.69 -57.00-120.00   84
  4  \w   -102.00 -13.00   1.00    5.00    --  -36.69 145.00  75.00   89
  5  \w      1.00  27.00   1.00    5.00    --   36.69  93.00 -89.06   26
  6  \w      1.00  76.00   1.00    5.00    --   36.69 -99.00 -60.00   75
  7  \w     41.00 132.00   1.00   17.50    --  111.00 -30.00 150.00   91
  8  \w     41.00 116.00   1.00   17.50    --  111.00-111.00-120.00   75
  9  \w     93.00 178.00   1.00   17.50    --  111.00  61.00 -60.00   85
 10  \w    100.00 178.00   1.00   17.50    --  111.00 111.00 -30.00   78
 11  \w     40.00 149.00   1.00   17.50    --  111.00 -15.00  60.00  109
 12  \w     44.00 129.00   1.00   17.50    --  111.00 -61.00-150.00   85
 13  \w     41.00 116.00   1.00   17.50    --  111.00-111.00-180.00   75
 14  \w     43.00 138.00   1.00   17.50    --  111.00 -77.00-150.00   95
 15  \w     90.00 178.00   1.00   17.50    --  111.00  30.00-120.00   88
 16  \w     73.00 168.00   1.00   17.50    --  111.00  15.00 -60.00   95
 17  \w     94.00 176.00   1.00   17.50    --  111.00  45.00  60.00   82
 18  \w     97.00 150.00   1.00   17.50    --  111.00 178.00  60.00   53
 19  \w     69.00 123.00   1.00   17.50    --  111.00 -45.00 -60.00   54
 20  \w     74.00 101.00   1.00   17.50    --  111.00 -94.00  90.00   27
 21  \w     66.00  93.00   1.00   17.50    --  111.00 -61.00   0.00   27
 22  \w     75.00 107.00   1.00   17.50    --  111.00-111.00 -90.00   32
 23  \w    151.00 177.00   1.00   17.50    --  111.00  45.00 -30.00   26
 24  \w     75.00 116.00   1.00   17.50    --  111.00 -45.00  90.00   41
 25  \w     44.00  69.00   1.00   17.50    --  111.00 -45.00  90.00   25
 26  \w    106.00 178.00   1.00   17.50    --  111.00 111.00-120.00   72
 27  \w    104.00 129.00   1.00   17.50    --  111.00 -61.00   0.00   25
 28  \w     76.00 103.00   1.00   17.50    --  111.00 -94.00-180.00   27
 29  \w     79.00 104.00   1.00   17.50    --  111.00 -94.00 -90.00   25
 30  \w     44.00  71.00   1.00   17.50    --  111.00 -94.00   0.00   27
 31  \w     96.00 122.00   1.00   17.50    --  111.00-126.00-169.00   26
 32  \w     96.00 154.00   1.00   17.50    --  111.00  45.00 -60.00   58
 33  \w    124.00 151.00   1.00   17.50    --  111.00  45.00  30.00   27
 34  \w     81.00 128.00   1.00   17.50    --  111.00 -48.00-155.57   47
 35  \w    107.00 132.00   1.00   17.50    --  111.00-145.00  22.00   25
 36  \w    105.00 132.00   1.00   17.50    --  111.00 111.00 120.00   27
;
_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      0.0226948000
_diffrn_orient_matrix_UB_12      0.0978992000
_diffrn_orient_matrix_UB_13      0.0061632000
_diffrn_orient_matrix_UB_21      -0.0950028000
_diffrn_orient_matrix_UB_22      -0.0070652000
_diffrn_orient_matrix_UB_23      -0.0099625000
_diffrn_orient_matrix_UB_31      -0.0145910000
_diffrn_orient_matrix_UB_32      -0.0064166000
_diffrn_orient_matrix_UB_33      0.0528745000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17430
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        39.973
_diffrn_reflns_theta_max         39.973
_diffrn_reflns_theta_min         3.669
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       block
_exptl_crystal_F_000             2602
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.740
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         8117
_refine_ls_number_restraints     1841
_refine_ls_restrained_S_all      1.581
_refine_ls_R_factor_all          0.2495
_refine_ls_R_factor_gt           0.1970
_refine_ls_shift/su_max          2.120
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4947
_refine_ls_wR_factor_ref         0.5452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4272
_reflns_number_total             8117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b03535_si_001.cif
_cod_data_source_block           rhs38c
_cod_database_code               4132378
_shelx_shelxl_version_number     2016/4
_reflns_odcompleteness_completeness 90.97
_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. Shared sites
{C46A, C46D}
{C45A, C45D}
{C44A, C44D}
{C47A, C47D}
{C48A, C48D}
{C43A, C43D}
{C26B, C26C}
{C26A, C26D}
3. Restrained distances
 C47B-C49B = C9A-C11A = C3B-C5B = C49B-C51B = C21A-C23A
 2.5 with sigma of 0.02
 C48B-C50B = C47D-C49D = C48D-C50D
 2.3 with sigma of 0.02
 C24B-C26B
 2.3 with sigma of 0.02
 C46B-C47C = C46B-C47B = C11-C24
 1.5 with sigma of 0.02
 C1B-C2B = C2B-C3B = C3B-C4B = C4B-C5B = C5B-C6B = C6B-C7B = C7B-C8B = C8B-C9B
 = C9B-C10B
 1.54 with sigma of 0.02
 C47B-C48B = C47C-C48C = C48B-C49B = C48C-C49C = C49B-C50B = C49C-C50C = C50B-
 C51B = C50C-C51C
 1.54 with sigma of 0.02
 C48A-C49A = C48D-C49D = C49A-C50A = C49D-C50D = C50A-C51A = C50D-C51D
 1.54 with sigma of 0.02
 C21A-C22A = C22A-C23A = C23A-C24A = C24A-C25A = C25A-C26A = C26A-C27A = C27A-
 C28A = C28A-C29A = C29A-C30A = C30A-C31A
 1.54 with sigma of 0.02
 C21D-C22D = C22D-C23D = C23D-C24D = C24D-C25D = C25D-C26D = C26D-C27D = C27D-
 C28D = C28D-C29D = C29D-C30D = C30D-C31D
 1.54 with sigma of 0.02
 C1A-C2A = C2A-C3A = C3A-C4A = C4A-C5A = C5A-C6A = C6A-C7A = C7A-C8A = C8A-C9A
 = C9A-C10A = C10A-C11A
 1.54 with sigma of 0.02
 C46B-C47B = C46B-C47C = C47B-C48B = C47C-C48C = C48B-C49B = C48C-C49C = C49B-
 C50B = C49C-C50C = C50B-C51B = C50C-C51C
 1.54 with sigma of 0.02
 C21C-C22C = C22C-C23C = C23C-C24C = C24C-C25C = C25C-C26C = C26C-C27C = C27C-
 C28C = C28C-C29C = C29C-C30C
 1.54 with sigma of 0.02
 C21B-C22B = C22B-C23B = C23B-C24B = C24B-C25B = C25B-C26B = C26B-C27B = C27B-
 C28B = C28B-C29B = C29B-C30C
 1.54 with sigma of 0.02
4. Rigid bond restraints
 C44D, C43D, C46D, C42D, C47D, C41D, C48D, C49D, C50D, C45D, C41A, C42A, C43A,
 C44A, C45A, C46A, C47A, C48A, C49A, C50A, C51A, C51D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C47B, C47C, C48B, C48C, C49B, C49C, C50B, C50C, C51B, C51C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C44D \\sim C43D \\sim C46D \\sim C42D \\sim C47D \\sim C41D \\sim C48D \\sim
C49D \\sim C50D \\sim C45D \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim
C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C51A \\sim
C51D: within 2A with sigma of 0.03 and sigma for terminal atoms of 0.06
C47B \\sim C47C \\sim C48B \\sim C48C \\sim C49B \\sim C49C \\sim C50B \\sim
C50C \\sim C51B \\sim C51C: within 2A with sigma of 0.03 and sigma for terminal
atoms of 0.06
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim
C9B \\sim C10B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C1 \\sim C1A \\sim C44D \\sim C2 \\sim C2A \\sim C43D \\sim C3 \\sim C3A \\sim
C46D \\sim C42D \\sim C4 \\sim C4A \\sim C47D \\sim C41D \\sim C11A \\sim C5
\\sim C5A \\sim C48D \\sim C10A \\sim C6 \\sim C6A \\sim C49D \\sim C7 \\sim
C7A \\sim C50D \\sim C8 \\sim C8A \\sim C45D \\sim C9 \\sim C10 \\sim C11 \\sim
C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim
C20 \\sim C21 \\sim C21A \\sim C21B \\sim C21C \\sim C22 \\sim C22A \\sim C22B
\\sim C22C \\sim C23 \\sim C23A \\sim C23B \\sim C23C \\sim C24 \\sim C24A
\\sim C24B \\sim C24C \\sim C25A \\sim C25B \\sim C25C \\sim C26A \\sim C26B
\\sim C26C \\sim C9A \\sim C27A \\sim C27B \\sim C27C \\sim C28A \\sim C28B
\\sim C28C \\sim C29A \\sim C29B \\sim C29C \\sim C30A \\sim C30B \\sim C30C
\\sim C31 \\sim C31A \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C41A \\sim C41B \\sim C6B
\\sim C42 \\sim C42A \\sim C42B \\sim C43 \\sim C43A \\sim C43B \\sim C44 \\sim
C44A \\sim C44B \\sim C45 \\sim C45A \\sim C45B \\sim C46 \\sim C46A \\sim C46B
\\sim C47 \\sim C47A \\sim C47B \\sim C47C \\sim C48 \\sim C48A \\sim C48B
\\sim C48C \\sim C49 \\sim C49A \\sim C49B \\sim C49C \\sim C50 \\sim C50A
\\sim C50B \\sim C50C \\sim C51 \\sim C51A \\sim C51B \\sim C51C \\sim C52
\\sim C53 \\sim C51D \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C71 \\sim C72 \\sim
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim
C97 \\sim C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104:
within 1.6A with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O4) \\sim
Ueq, Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.03 and sigma for terminal
atoms of 0.06
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C6) =
Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11) = Uanis(C12) =
Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(C17) = Uanis(C18) =
Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24) =
Uanis(N1) = Uanis(N2)
Uanis(N3) = Uanis(N4) = Uanis(C41) = Uanis(C42) = Uanis(C43) = Uanis(C44) =
Uanis(C45) = Uanis(C46) = Uanis(C47) = Uanis(C48) = Uanis(C49) = Uanis(C50) =
Uanis(C51) = Uanis(C52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56) =
Uanis(C57) = Uanis(C58) = Uanis(C59) = Uanis(C60)
Uanis(N5) = Uanis(N6) = Uanis(C81) = Uanis(C82) = Uanis(C83) = Uanis(C84) =
Uanis(C85) = Uanis(C86) = Uanis(C87) = Uanis(C88) = Uanis(C89) = Uanis(C90) =
Uanis(C91) = Uanis(C92) = Uanis(C93) = Uanis(C94) = Uanis(C95) = Uanis(C96) =
Uanis(C97) = Uanis(C98) = Uanis(C99) = Uanis(C101) = Uanis(C102) = Uanis(C103)
= Uanis(C104)
Uanis(O1) = Uanis(O2) = Uanis(O3) = Uanis(O4) = Uanis(O5) = Uanis(O6) =
Uanis(O7) = Uanis(O8)
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C35) = Uanis(C36) =
Uanis(C37) = Uanis(C38) = Uanis(C39) = Uanis(C40)
Uanis(C71) = Uanis(C72) = Uanis(C73) = Uanis(C74) = Uanis(C75) = Uanis(C76) =
Uanis(C77) = Uanis(C78) = Uanis(C79) = Uanis(C80)
Uanis(C61) = Uanis(C62) = Uanis(C63) = Uanis(C64)
Uiso(C1B) = Uiso(C2B) = Uiso(C3B) = Uiso(C4B) = Uiso(C5B) = Uiso(C6B) =
Uiso(C7B) = Uiso(C8B) = Uiso(C9B) = Uiso(C10B)
Uanis(C46A) = Uanis(C46D)
Uanis(C47A) = Uanis(C47D)
Uanis(C48A) = Uanis(C48D)
Uanis(C49A) = Uanis(C49D)
Uanis(C50A) = Uanis(C50D)
Uanis(C51A) = Uanis(C51D)
Uanis(C45A) = Uanis(C45D)
Uanis(C44A) = Uanis(C44D)
Uanis(C43A) = Uanis(C43D)
Uanis(C41A) = Uanis(C41D) = Uanis(C42A) = Uanis(C42D)
Uanis(C41B) = Uanis(C42B) = Uanis(C43B) = Uanis(C44B) = Uanis(C45B) =
Uanis(C46B) = Uanis(C47B) = Uanis(C47C) = Uanis(C48B) = Uanis(C48C) =
Uanis(C49B) = Uanis(C49C) = Uanis(C50B) = Uanis(C50C) = Uanis(C51B) =
Uanis(C51C)
Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) = Uanis(C6A) =
Uanis(C7A) = Uanis(C8A) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A)
Uanis(N1S) = Uanis(N2S) = Uanis(N3S) = Uanis(N4S) = Uanis(C1S) = Uanis(C2S) =
Uanis(C3S) = Uanis(C4S) = Uanis(C5S) = Uanis(C6S) = Uanis(C7S) = Uanis(C8S)
Uanis(C21B) = Uanis(C21C) = Uanis(C22B) = Uanis(C22C) = Uanis(C23B) =
Uanis(C23C) = Uanis(C24B) = Uanis(C24C) = Uanis(C25B) = Uanis(C25C) =
Uanis(C26B) = Uanis(C26C) = Uanis(C27B) = Uanis(C27C) = Uanis(C28B) =
Uanis(C28C) = Uanis(C29B) = Uanis(C29C) = Uanis(C30B) = Uanis(C30C)
Uanis(C21A) = Uanis(C21D) = Uanis(C22A) = Uanis(C22D) = Uanis(C23A) =
Uanis(C23D) = Uanis(C24A) = Uanis(C24D) = Uanis(C25A) = Uanis(C25D) =
Uanis(C26A) = Uanis(C26D) = Uanis(C27A) = Uanis(C27D) = Uanis(C28A) =
Uanis(C28D) = Uanis(C29A) = Uanis(C29D) = Uanis(C30A) = Uanis(C30D) =
Uanis(C31A) = Uanis(C31D)
6. Others
 Sof(C44D)=Sof(H44A)=Sof(H44B)=Sof(C43D)=Sof(C46D)=Sof(C42D)=Sof(C47D)=
 Sof(C41D)=Sof(C48D)=Sof(C49D)=Sof(H49A)=Sof(H49B)=Sof(C50D)=Sof(H50A)=
 Sof(H50B)=Sof(C45D)=Sof(H45A)=Sof(H45B)=Sof(C51D)=Sof(H51J)=Sof(H51K)=
 Sof(H51L)=1-FVAR(1)
 Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=
 Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=
 Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(H47B)=
 Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50C)=
 Sof(H50D)=Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(1)
 Sof(H46C)=Sof(C47C)=Sof(H47E)=Sof(H47F)=Sof(C48C)=Sof(H48D)=Sof(H48E)=
 Sof(C49C)=Sof(H49G)=Sof(H49H)=Sof(C50C)=Sof(H50G)=Sof(H50H)=Sof(C51C)=
 Sof(H51G)=Sof(H51H)=Sof(H51I)=1-FVAR(2)
 Sof(H46B)=Sof(C47B)=Sof(H47C)=Sof(H47D)=Sof(C48B)=Sof(H48B)=Sof(H48C)=
 Sof(C49B)=Sof(H49E)=Sof(H49F)=Sof(C50B)=Sof(H50E)=Sof(H50F)=Sof(C51B)=
 Sof(H51D)=Sof(H51E)=Sof(H51F)=FVAR(2)
 Sof(C21C)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22C)=Sof(H22C)=Sof(H22D)=
 Sof(C23C)=Sof(H23C)=Sof(H23D)=Sof(C24C)=Sof(H24C)=Sof(H24D)=Sof(C25C)=
 Sof(H25C)=Sof(H25D)=Sof(C26C)=Sof(H26C)=Sof(C27C)=Sof(H27C)=Sof(H27D)=
 Sof(C28C)=Sof(H28C)=Sof(H28D)=Sof(C29C)=Sof(H29C)=Sof(H29D)=Sof(C30C)=
 Sof(H30C)=Sof(H30D)=Sof(H30E)=1-FVAR(3)
 Sof(C21B)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22B)=Sof(H22A)=Sof(H22B)=
 Sof(C23B)=Sof(H23A)=Sof(H23B)=Sof(C24B)=Sof(C25B)=Sof(C26B)=Sof(C27B)=
 Sof(C28B)=Sof(H28A)=Sof(H28B)=Sof(C29B)=Sof(C30B)=FVAR(3)
 Sof(C21D)=Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C22D)=Sof(H22E)=Sof(H22F)=
 Sof(C23D)=Sof(H23E)=Sof(H23F)=Sof(C24D)=Sof(H24E)=Sof(H24F)=Sof(C25D)=
 Sof(H25E)=Sof(H25F)=Sof(C26D)=Sof(H26D)=Sof(C27D)=Sof(H27E)=Sof(H27F)=
 Sof(C28D)=Sof(H28E)=Sof(H28F)=Sof(C29D)=Sof(H29E)=Sof(H29F)=Sof(C30D)=
 Sof(H30F)=Sof(H30G)=Sof(C31D)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(4)
 Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(H24B)=Sof(C25A)=
 Sof(H25A)=Sof(H25B)=Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(C28A)=
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=
 Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C6A(H6A), C26C(H26C), C6B(H6B), C46A(H46A), C46B(H46B), C46B(H46C), C26D(H26D)
7.b Secondary CH2 refined with riding coordinates:
 C44D(H44A,H44B), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,
 H5AB), C10A(H10A,H10B), C49D(H49A,H49B), C50D(H50A,H50B), C8A(H8AA,H8AB),
 C45D(H45A,H45B), C22B(H22A,H22B), C22C(H22C,H22D), C23B(H23A,H23B), C23C(H23C,
 H23D), C24A(H24A,H24B), C24C(H24C,H24D), C25A(H25A,H25B), C25C(H25C,H25D),
 C27A(H27A,H27B), C27C(H27C,H27D), C28B(H28A,H28B), C28C(H28C,H28D), C29A(H29A,
 H29B), C29C(H29C,H29D), C30A(H30A,H30B), C42A(H42A,H42B), C42B(H42C,H42D),
 C43A(H43A,H43B), C43B(H43C,H43D), C44A(H44C,H44D), C44B(H44E,H44F), C45A(H45C,
 H45D), C45B(H45E,H45F), C47A(H47A,H47B), C47B(H47C,H47D), C47C(H47E,H47F),
 C48B(H48B,H48C), C48C(H48D,H48E), C49A(H49C,H49D), C49B(H49E,H49F), C49C(H49G,
 H49H), C50A(H50C,H50D), C50B(H50E,H50F), C50C(H50G,H50H), C22D(H22E,H22F),
 C23D(H23E,H23F), C24D(H24E,H24F), C25D(H25E,H25F), C27D(H27E,H27F), C28D(H28E,
 H28F), C29D(H29E,H29F), C30D(H30F,H30G), C3B(H3BA,H3BB), C9B(H9BA,H9BB),
 C4B(H4BA,H4BB), C7B(H7BA,H7BB), C8B(H8BA,H8BB), C2B(H2BA,H2BB)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C12(H12), C17(H17), C18(H18), C33(H33), C34(H34),
 C36(H36), C37(H37), C42(H42), C48(H48), C48A(H48A), C52(H52), C58(H58),
 C73(H73), C74(H74), C76(H76), C77(H77), C82(H82), C83(H83), C88(H88), C92(H92),
  C97(H97), C98(H98)
7.d Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C11A(H11A,H11B,H11C), C21B(H21A,H21B,H21C), C21C(H21D,
 H21E,H21F), C30C(H30C,H30D,H30E), C31A(H31A,H31B,H31C), C41A(H41A,H41B,H41C),
 C41B(H41D,H41E,H41F), C51A(H51A,H51B,H51C), C51B(H51D,H51E,H51F), C51C(H51G,
 H51H,H51I), C51D(H51J,H51K,H51L), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC),
 C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,H8SC), C21D(H21G,H21H,H21I), C31D(H31D,H31E,
 H31F), C10B(H10C,H10D,H10E), C1B(H1BA,H1BB,H1BC)
;
_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 2.011
_oxdiff_exptl_absorpt_empirical_full_min 0.653