Energy Gap between the Poly-p-phenylene Bridge and Donor Groups Controls the Hole Delocalization in Donor-Bridge-Donor Wires.
Wang, Denan; Talipov, Marat R.; Ivanov, Maxim V.; Rathore, Rajendra; Journal of the American Chemical Society 138 (2016) 16337–16344; doi:10.1021/jacs.6b09209

data_4131096
_publ_section_title
;
 Energy Gap between the Poly-p-phenylene Bridge and Donor Groups Controls
 the Hole Delocalization in Donor-Bridge-Donor Wires.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16337
_journal_page_last               16344
_journal_paper_doi               10.1021/jacs.6b09209
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C24 H36 N2'
_chemical_formula_sum            'C24 H36 N2'
_chemical_formula_weight         352.55
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                66.1403(16)
_cell_angle_beta                 79.7820(13)
_cell_angle_gamma                83.1039(13)
_cell_formula_units_Z            18
_cell_length_a                   17.7621(3)
_cell_length_b                   22.2461(4)
_cell_length_c                   27.0076(4)
_cell_measurement_reflns_used    61300
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0480
_cell_measurement_theta_min      3.2690
_cell_volume                     9591.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3756
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
  1 omega -115.00  -12.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000 -150.0000 103

  2 omega -124.00  -79.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000 -120.0000 45

  3 omega  -96.00   -2.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  125.0000   90.0000 94

  4 omega  -49.00   35.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -      -41.3987   37.0000    0.0000 84

  5 omega  -37.00   75.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -       41.3987  -77.0000   90.0000 112

  6 omega   23.00   99.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -       41.3987 -125.0000   60.0000 76

  7 omega   24.00  109.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000    0.0000 85

  8 omega   30.00   90.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  -60.0000 60

  9 omega   24.00  109.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -94.0000  -90.0000 85

 10 omega   33.00  122.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -125.0000 -150.0000 89

 11 omega   34.00   98.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000 -150.0000 64

 12 omega   34.00   98.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -45.0000    0.0000 64

 13 omega   30.00  142.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -77.0000 -150.0000 112

 14 omega   78.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000 -120.0000 100

 15 omega   33.00  122.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878 -125.0000   90.0000 89

 16 omega   30.00   90.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000   60.0000 60

 17 omega   30.00   90.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000   90.0000 60

 18 omega   30.00   90.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -30.0000  -30.0000 60

 19 omega   30.00  142.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878  -77.0000   90.0000 112

 20 omega   78.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   30.0000  -30.0000 100

 21 omega -120.00   -8.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -77.0000  120.0000 112

 22 omega -124.00  -79.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -99.0000   90.0000 45

 23 omega -115.00  -12.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000   30.0000 103

 24 omega -115.00  -12.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -57.0000  -60.0000 103

 25 omega -120.00   -8.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -      -41.3987  -77.0000 -180.0000 112

 26 omega   23.00   99.00   1.0000    2.8250
omega____ theta____ kappa____ phi______ frames
    -       41.3987 -125.0000  -90.0000 76

 27 omega   47.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   15.0000  120.0000 131

 28 omega   78.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000   90.0000 100

 29 omega   78.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000  -30.0000 100

 30 omega   78.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000  120.0000 100

 31 omega   81.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   45.0000  -90.0000 97

 32 omega   75.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   77.0000  150.0000 103

 33 omega   75.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   77.0000 -150.0000 103

 34 omega   78.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000   30.0000 100

 35 omega   78.00  178.00   1.0000   11.2900
omega____ theta____ kappa____ phi______ frames
    -      108.2878   61.0000    0.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0217022000
_diffrn_orient_matrix_UB_12      -0.0515495000
_diffrn_orient_matrix_UB_13      -0.0254447000
_diffrn_orient_matrix_UB_21      0.0380786000
_diffrn_orient_matrix_UB_22      0.0531153000
_diffrn_orient_matrix_UB_23      -0.0527912000
_diffrn_orient_matrix_UB_31      0.0766060000
_diffrn_orient_matrix_UB_32      -0.0164881000
_diffrn_orient_matrix_UB_33      0.0231490000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            182137
_diffrn_reflns_theta_full        72.00
_diffrn_reflns_theta_max         74.26
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3492
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.472
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2495
_refine_ls_number_reflns         38524
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.470
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.1082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3071
_refine_ls_wR_factor_ref         0.3323
_reflns_number_gt                31880
_reflns_number_total             38524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b09209_si_002.cif
_cod_data_source_block           raj26a
_cod_database_code               4131096
_chemical_oxdiff_formula         'C24 H36 N2'
_reflns_odcompleteness_completeness 99.97
_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 planarity
 C13D, C14D, C15D, C16D, C17D, C18D
 with sigma of 0.1
 C13U, C14U, C15U, C16U, C17U, C18U
 with sigma of 0.1
 C13E, C14E, C15E, C16E, C17E, C18E
 with sigma of 0.1
 C13V, C14V, C15V, C16V, C17V, C18V
 with sigma of 0.1
 C13G, C14G, C15G, C16G, C17G, C18G
 with sigma of 0.1
 C13X, C14X, C15X, C16X, C17X, C18X
 with sigma of 0.1
 C13H, C14H, C15H, C16H, C17H, C18H
 with sigma of 0.1
 C13Y, C14Y, C15Y, C16Y, C17Y, C18Y
 with sigma of 0.1
 C1I, C2I, C3I, C4I, C5I, C6I
 with sigma of 0.1
 C1Z, C2Z, C3Z, C4Z, C5Z, C6Z
 with sigma of 0.1
 C13I, C14I, C15I, C16I, C17I, C18I
 with sigma of 0.1
 C13Z, C14Z, C15Z, C16Z, C17Z, C18Z
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
Uanis(N2D) = Uanis(N2U)
Uanis(C13D) = Uanis(C13U)
Uanis(C14D) = Uanis(C14U)
Uanis(C15D) = Uanis(C15U)
Uanis(C16D) = Uanis(C16U)
Uanis(C17D) = Uanis(C17U)
Uanis(C18D) = Uanis(C18U)
Uanis(C19D) = Uanis(C19U)
Uanis(C20D) = Uanis(C20U)
Uanis(C21D) = Uanis(C21U)
Uanis(C22D) = Uanis(C22U)
Uanis(C23D) = Uanis(C23U)
Uanis(C24D) = Uanis(C24U)
Uanis(N2E) = Uanis(N2V)
Uanis(C13E) = Uanis(C13V)
Uanis(C14E) = Uanis(C14V)
Uanis(C15E) = Uanis(C15V)
Uanis(C16E) = Uanis(C16V)
Uanis(C17E) = Uanis(C17V)
Uanis(C18E) = Uanis(C18V)
Uanis(C19E) = Uanis(C19V)
Uanis(C20E) = Uanis(C20V)
Uanis(C21E) = Uanis(C21V)
Uanis(C22E) = Uanis(C22V)
Uanis(C23E) = Uanis(C23V)
Uanis(C24E) = Uanis(C24V)
Uanis(N2F) = Uanis(N2W)
Uanis(C19F) = Uanis(C19W)
Uanis(C20F) = Uanis(C20W)
Uanis(C21F) = Uanis(C21W)
Uanis(C22F) = Uanis(C22W)
Uanis(C23F) = Uanis(C23W)
Uanis(C24F) = Uanis(C24W)
Uanis(N2G) = Uanis(N2X)
Uanis(C13G) = Uanis(C13X)
Uanis(C14G) = Uanis(C14X)
Uanis(C15G) = Uanis(C15X)
Uanis(C16G) = Uanis(C16X)
Uanis(C17G) = Uanis(C17X)
Uanis(C18G) = Uanis(C18X)
Uanis(C19G) = Uanis(C19X)
Uanis(C20G) = Uanis(C20X)
Uanis(C21G) = Uanis(C21X)
Uanis(C22G) = Uanis(C22X)
Uanis(C23G) = Uanis(C23X)
Uanis(C24G) = Uanis(C24X)
Uanis(N2H) = Uanis(N2Y)
Uanis(C14H) = Uanis(C14Y)
Uanis(C15H) = Uanis(C15Y)
Uanis(C16H) = Uanis(C16Y)
Uanis(C17H) = Uanis(C17Y)
Uanis(C19H) = Uanis(C19Y)
Uanis(C20H) = Uanis(C20Y)
Uanis(C21H) = Uanis(C21Y)
Uanis(C22H) = Uanis(C22Y)
Uanis(C23H) = Uanis(C23Y)
Uanis(C24H) = Uanis(C24Y)
Uanis(C18H) = Uanis(C18Y)
Uanis(C13H) = Uanis(C13Y)
Uanis(N1I) = Uanis(N1Z)
Uanis(C1I) = Uanis(C1Z)
Uanis(C2I) = Uanis(C2Z)
Uanis(C3I) = Uanis(C3Z)
Uanis(C4I) = Uanis(C4Z)
Uanis(C5I) = Uanis(C5Z)
Uanis(C6I) = Uanis(C6Z)
Uanis(C7I) = Uanis(C7Z)
Uanis(C8I) = Uanis(C8Z)
Uanis(C9I) = Uanis(C9Z)
Uanis(C10I) = Uanis(C10Z)
Uanis(C11I) = Uanis(C11Z)
Uanis(C12I) = Uanis(C12Z)
Uanis(N2I) = Uanis(N2Z)
Uanis(C13I) = Uanis(C13Z)
Uanis(C14I) = Uanis(C14Z)
Uanis(C15I) = Uanis(C15Z)
Uanis(C16I) = Uanis(C16Z)
Uanis(C17I) = Uanis(C17Z)
Uanis(C18I) = Uanis(C18Z)
Uanis(C19I) = Uanis(C19Z)
Uanis(C20I) = Uanis(C20Z)
Uanis(C21I) = Uanis(C21Z)
Uanis(C22I) = Uanis(C22Z)
Uanis(C23I) = Uanis(C23Z)
Uanis(C24I) = Uanis(C24Z)
Uanis(N1H) = Uanis(N1Y)
Uanis(C7H) = Uanis(C7Y)
Uanis(C8H) = Uanis(C8Y)
Uanis(C9H) = Uanis(C9Y)
Uanis(C10H) = Uanis(C10Y)
Uanis(C11H) = Uanis(C11Y)
Uanis(C12H) = Uanis(C12Y)
4. Same fragment restrains
{N2D, C13D, C14D, C15D, C16D, C17D, C18D, C19D, C20D, C21D, C22D, C23D, C24D}
sigma for 1-2: 0.02, 1-3: 0.04
as
{N2U, C13U, C14U, C15U, C16U, C17U, C18U, C19U, C20U, C21U, C22U, C23U, C24U}
{N2E, C13E, C14E, C15E, C16E, C17E, C18E, C19E, C20E, C21E, C22E, C23E, C24E}
sigma for 1-2: 0.02, 1-3: 0.04
as
{N2V, C13V, C14V, C15V, C16V, C17V, C18V, C19V, C20V, C21V, C22V, C23V, C24V}
{N2F, C19F, C20F, C21F, C22F, C23F, C24F} sigma for 1-2: 0.02, 1-3: 0.04
as
{N2W, C19W, C20W, C21W, C22W, C23W, C24W}
{N2G, C13G, C14G, C15G, C16G, C17G, C18G, C19G, C20G, C21G, C22G, C23G, C24G}
sigma for 1-2: 0.02, 1-3: 0.04
as
{N2X, C13X, C14X, C15X, C16X, C17X, C18X, C19X, C20X, C21X, C22X, C23X, C24X}
{N1H, C7H, C8H, C9H, C10H, C11H, C12H} sigma for 1-2: 0.02, 1-3: 0.04
as
{N1Y, C7Y, C8Y, C9Y, C10Y, C11Y, C12Y}
{N2H, C13H, C14H, C15H, C16H, C17H, C18H, C19H, C20H, C21H, C22H, C23H, C24H}
sigma for 1-2: 0.02, 1-3: 0.04
as
{N2Y, C13Y, C14Y, C15Y, C16Y, C17Y, C18Y, C19Y, C20Y, C21Y, C22Y, C23Y, C24Y}
{N1I, C1I, C2I, C3I, C4I, C5I, C6I, C7I, C8I, C9I, C10I, C11I, C12I} sigma for
1-2: 0.02, 1-3: 0.04
as
{N1Z, C1Z, C2Z, C3Z, C4Z, C5Z, C6Z, C7Z, C8Z, C9Z, C10Z, C11Z, C12Z}
{N2I, C13I, C14I, C15I, C16I, C17I, C18I, C19I, C20I, C21I, C22I, C23I, C24I}
sigma for 1-2: 0.02, 1-3: 0.04
as
{N2Z, C13Z, C14Z, C15Z, C16Z, C17Z, C18Z, C19Z, C20Z, C21Z, C22Z, C23Z, C24Z}
5. Others
 Sof(N2U)=Sof(C13U)=Sof(C14U)=Sof(H14U)=Sof(C15U)=Sof(H15U)=Sof(C16U)=
 Sof(C17U)=Sof(H17U)=Sof(C18U)=Sof(H18U)=Sof(C19U)=Sof(H19U)=Sof(C20U)=
 Sof(H20J)=Sof(H20K)=Sof(H20L)=Sof(C21U)=Sof(H21J)=Sof(H21K)=Sof(H21L)=
 Sof(C22U)=Sof(H22U)=Sof(C23U)=Sof(H23J)=Sof(H23K)=Sof(H23L)=Sof(C24U)=
 Sof(H24J)=Sof(H24K)=Sof(H24L)=1-FVAR(1)
 Sof(N2D)=Sof(C13D)=Sof(C14D)=Sof(H14D)=Sof(C15D)=Sof(H15D)=Sof(C16D)=
 Sof(C17D)=Sof(H17D)=Sof(C18D)=Sof(H18D)=Sof(C19D)=Sof(H19D)=Sof(C20D)=
 Sof(H20G)=Sof(H20H)=Sof(H20I)=Sof(C21D)=Sof(H21G)=Sof(H21H)=Sof(H21I)=
 Sof(C22D)=Sof(H22D)=Sof(C23D)=Sof(H23G)=Sof(H23H)=Sof(H23I)=Sof(C24D)=
 Sof(H24G)=Sof(H24H)=Sof(H24I)=FVAR(1)
 Sof(N2V)=Sof(C13V)=Sof(C14V)=Sof(H14V)=Sof(C15V)=Sof(H15V)=Sof(C16V)=
 Sof(C17V)=Sof(H17V)=Sof(C18V)=Sof(H18V)=Sof(C19V)=Sof(H19V)=Sof(C20V)=
 Sof(H20P)=Sof(H20Q)=Sof(H20R)=Sof(C21V)=Sof(H21P)=Sof(H21Q)=Sof(H21R)=
 Sof(C22V)=Sof(H22V)=Sof(C23V)=Sof(H23P)=Sof(H23Q)=Sof(H23R)=Sof(C24V)=
 Sof(H24P)=Sof(H24Q)=Sof(H24R)=1-FVAR(2)
 Sof(N2E)=Sof(C13E)=Sof(C14E)=Sof(H14E)=Sof(C15E)=Sof(H15E)=Sof(C16E)=
 Sof(C17E)=Sof(H17E)=Sof(C18E)=Sof(H18E)=Sof(C19E)=Sof(H19E)=Sof(C20E)=
 Sof(H20M)=Sof(H20N)=Sof(H20O)=Sof(C21E)=Sof(H21M)=Sof(H21N)=Sof(H21O)=
 Sof(C22E)=Sof(H22E)=Sof(C23E)=Sof(H23M)=Sof(H23N)=Sof(H23O)=Sof(C24E)=
 Sof(H24M)=Sof(H24N)=Sof(H24O)=FVAR(2)
 Sof(N2W)=Sof(C19W)=Sof(H19W)=Sof(C20W)=Sof(H20Z)=Sof(H1CA)=Sof(H2CA)=
 Sof(C21W)=Sof(H21Z)=Sof(H3CA)=Sof(H4CA)=Sof(C22W)=Sof(H22W)=Sof(C23W)=
 Sof(H23Z)=Sof(H5CA)=Sof(H6CA)=Sof(C24W)=Sof(H24Z)=Sof(H7CA)=Sof(H0DA)=1-FVAR(3)
 Sof(N2F)=Sof(C19F)=Sof(H19F)=Sof(C20F)=Sof(H20Y)=Sof(HX)=Sof(HY)=Sof(C21F)=
 Sof(H21Y)=Sof(HZ)=Sof(H4BA)=Sof(C22F)=Sof(H22F)=Sof(C23F)=Sof(H23Y)=Sof(H5BA)=
 Sof(H6BA)=Sof(C24F)=Sof(H24Y)=Sof(H7BA)=Sof(H0CA)=FVAR(3)
 Sof(N2X)=Sof(C13X)=Sof(C14X)=Sof(H14X)=Sof(C15X)=Sof(H15X)=Sof(C16X)=
 Sof(C17X)=Sof(H17X)=Sof(C18X)=Sof(H18X)=Sof(C19X)=Sof(H19X)=Sof(C20X)=
 Sof(H20V)=Sof(H20W)=Sof(H20X)=Sof(C21X)=Sof(H21V)=Sof(H21W)=Sof(H21X)=
 Sof(C22X)=Sof(H22X)=Sof(C23X)=Sof(H23V)=Sof(H23W)=Sof(H23X)=Sof(C24X)=
 Sof(H24V)=Sof(H24W)=Sof(H24X)=1-FVAR(4)
 Sof(N2G)=Sof(C13G)=Sof(C14G)=Sof(H14G)=Sof(C15G)=Sof(H15G)=Sof(C16G)=
 Sof(C17G)=Sof(H17G)=Sof(C18G)=Sof(H18G)=Sof(C19G)=Sof(H19G)=Sof(C20G)=
 Sof(H20S)=Sof(H20T)=Sof(H20U)=Sof(C21G)=Sof(H21S)=Sof(H21T)=Sof(H21U)=
 Sof(C22G)=Sof(H22G)=Sof(C23G)=Sof(H23S)=Sof(H23T)=Sof(H23U)=Sof(C24G)=
 Sof(H24S)=Sof(H24T)=Sof(H24U)=FVAR(4)
 Sof(N2Y)=Sof(C13Y)=Sof(C14Y)=Sof(H14Y)=Sof(C15Y)=Sof(H15Y)=Sof(C16Y)=
 Sof(C17Y)=Sof(H17Y)=Sof(C18Y)=Sof(H18Y)=Sof(C19Y)=Sof(H19Y)=Sof(C20Y)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21Y)=Sof(H21D)=Sof(H21E)=Sof(H21F)=
 Sof(C22Y)=Sof(H22Y)=Sof(C23Y)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24Y)=
 Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(5)
 Sof(N2H)=Sof(C13H)=Sof(C14H)=Sof(H14H)=Sof(C15H)=Sof(H15H)=Sof(C16H)=
 Sof(C17H)=Sof(H17H)=Sof(C18H)=Sof(H18H)=Sof(C19H)=Sof(H19H)=Sof(C20H)=
 Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21H)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22H)=Sof(H22H)=Sof(C23H)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24H)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(5)
 Sof(N2Z)=Sof(C13Z)=Sof(C14Z)=Sof(H14Z)=Sof(C15Z)=Sof(H15Z)=Sof(C16Z)=
 Sof(C17Z)=Sof(H17Z)=Sof(C18Z)=Sof(H18Z)=Sof(C19Z)=Sof(H19Z)=Sof(C20Z)=
 Sof(H8AA)=Sof(H1FA)=Sof(H2FA)=Sof(C21Z)=Sof(H9AA)=Sof(H3FA)=Sof(H4FA)=
 Sof(C22Z)=Sof(H22Z)=Sof(C23Z)=Sof(H0BA)=Sof(H5FA)=Sof(H6FA)=Sof(C24Z)=
 Sof(H1BA)=Sof(H7FA)=Sof(H0GA)=1-FVAR(6)
 Sof(N2I)=Sof(C13I)=Sof(C14I)=Sof(H14I)=Sof(C15I)=Sof(H15I)=Sof(C16I)=
 Sof(C17I)=Sof(H17I)=Sof(C18I)=Sof(H18I)=Sof(C19I)=Sof(H19I)=Sof(C20I)=
 Sof(H4AA)=Sof(H1EA)=Sof(H2EA)=Sof(C21I)=Sof(H5AA)=Sof(H3EA)=Sof(H4EA)=
 Sof(C22I)=Sof(H22I)=Sof(C23I)=Sof(H6AA)=Sof(H5EA)=Sof(H6EA)=Sof(C24I)=
 Sof(H7AA)=Sof(H7EA)=Sof(H0FA)=FVAR(6)
 Sof(N1Z)=Sof(C1Z)=Sof(C2Z)=Sof(H2Z)=Sof(C3Z)=Sof(H3Z)=Sof(C4Z)=Sof(C5Z)=
 Sof(H5Z)=Sof(C6Z)=Sof(H6Z)=Sof(C7Z)=Sof(H7Z)=Sof(C8Z)=Sof(H8ZA)=Sof(H8ZB)=
 Sof(H8ZC)=Sof(C9Z)=Sof(H9ZA)=Sof(H9ZB)=Sof(H9ZC)=Sof(C10Z)=Sof(H10Z)=Sof(C11Z)=
 Sof(H11Z)=Sof(H5DA)=Sof(H6DA)=Sof(C12Z)=Sof(H12Z)=Sof(H7DA)=Sof(H0EA)=1-FVAR(7)
 Sof(N1I)=Sof(C1I)=Sof(C2I)=Sof(H2I)=Sof(C3I)=Sof(H3I)=Sof(C4I)=Sof(C5I)=
 Sof(H5I)=Sof(C6I)=Sof(H6I)=Sof(C7I)=Sof(H7I)=Sof(C8I)=Sof(H8IA)=Sof(H8IB)=
 Sof(H8IC)=Sof(C9I)=Sof(H9IA)=Sof(H9IB)=Sof(H9IC)=Sof(C10I)=Sof(H10I)=Sof(C11I)=
 Sof(H11Y)=Sof(H1DA)=Sof(H2DA)=Sof(C12I)=Sof(H12Y)=Sof(H3DA)=Sof(H4DA)=FVAR(7)
 Sof(N1Y)=Sof(C7Y)=Sof(H7Y)=Sof(C8Y)=Sof(H8YA)=Sof(H8YB)=Sof(H8YC)=Sof(C9Y)=
 Sof(H9YA)=Sof(H9YB)=Sof(H9YC)=Sof(C10Y)=Sof(H10Y)=Sof(C11Y)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12Y)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(8)
 Sof(N1H)=Sof(C7H)=Sof(H7H)=Sof(C8H)=Sof(H8HA)=Sof(H8HB)=Sof(H8HC)=Sof(C9H)=
 Sof(H9HA)=Sof(H9HB)=Sof(H9HC)=Sof(C10H)=Sof(H10H)=Sof(C11H)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=Sof(C12H)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(8)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C7A(H7A), C10A(H10A), C7B(H7B), C10B(H10B), C19B(H19B),
 C22B(H22B), C7C(H7C), C10C(H10C), C19C(H19C), C22C(H22C), C7D(H7D), C10D(H10D),
  C19D(H19D), C22D(H22D), C19U(H19U), C22U(H22U), C7E(H7E), C10E(H10E),
 C19E(H19E), C22E(H22E), C19V(H19V), C22V(H22V), C7F(H7F), C10F(H10F),
 C19F(H19F), C22F(H22F), C19W(H19W), C22W(H22W), C7G(H7G), C10G(H10G),
 C19G(H19G), C22G(H22G), C19X(H19X), C22X(H22X), C7H(H7H), C10H(H10H), C7Y(H7Y),
  C10Y(H10Y), C19H(H19H), C22H(H22H), C19Y(H19Y), C22Y(H22Y), C7I(H7I),
 C10I(H10I), C7Z(H7Z), C10Z(H10Z), C19I(H19I), C22I(H22I), C19Z(H19Z),
 C22Z(H22Z)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A),
 C2B(H2B), C3B(H3B), C5B(H5B), C6B(H6B), C14B(H14B), C15B(H15B), C17B(H17B),
 C18B(H18B), C2C(H2C), C3C(H3C), C5C(H5C), C6C(H6C), C14C(H14C), C15C(H15C),
 C17C(H17C), C18C(H18C), C2D(H2D), C3D(H3D), C5D(H5D), C6D(H6D), C14D(H14D),
 C15D(H15D), C17D(H17D), C18D(H18D), C14U(H14U), C15U(H15U), C17U(H17U),
 C18U(H18U), C2E(H2E), C3E(H3E), C5E(H5E), C6E(H6E), C14E(H14E), C15E(H15E),
 C17E(H17E), C18E(H18E), C14V(H14V), C15V(H15V), C17V(H17V), C18V(H18V),
 C2F(H2F), C3F(H3F), C5F(H5F), C6F(H6F), C14F(H14F), C15F(H15F), C17F(H17F),
 C18F(H18F), C2G(H2G), C3G(H3G), C5G(H5G), C6G(H6G), C14G(H14G), C15G(H15G),
 C17G(H17G), C18G(H18G), C14X(H14X), C15X(H15X), C17X(H17X), C18X(H18X),
 C2H(H2H), C3H(H3H), C5H(H5H), C6H(H6H), C14H(H14H), C15H(H15H), C17H(H17H),
 C18H(H18H), C14Y(H14Y), C15Y(H15Y), C17Y(H17Y), C18Y(H18Y), C2I(H2I), C3I(H3I),
  C5I(H5I), C6I(H6I), C2Z(H2Z), C3Z(H3Z), C5Z(H5Z), C6Z(H6Z), C14I(H14I),
 C15I(H15I), C17I(H17I), C18I(H18I), C14Z(H14Z), C15Z(H15Z), C17Z(H17Z),
 C18Z(H18Z)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11,H,HA), C12(H12,HB,HC), C8A(H8AB,
 H8AC,H8AD), C9A(H9AB,H9AC,H9AD), C11A(H2BA,HD,HE), C12A(H3BA,HF,HG), C8B(H8BA,
 H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C11B(H11S,H11T,H11U), C12B(H12S,H12T,H12U),
 C20B(H20,HH,HI), C21B(H21,HJ,HK), C23B(H23,HL,HM), C24B(H24,HN,HO), C8C(H8CA,
 H8CB,H8CC), C9C(H9CA,H9CB,H9CC), C11C(H11V,H11W,H11X), C12C(H12V,H12W,H12X),
 C20C(H0AA,HP,HQ), C21C(H1AA,HR,HS), C23C(H2AA,HT,HU), C24C(H3AA,HV,HW),
 C8D(H8DA,H8DB,H8DC), C9D(H9DA,H9DB,H9DC), C11D(H11G,H11H,H11I), C12D(H12G,H12H,
 H12I), C20D(H20G,H20H,H20I), C21D(H21G,H21H,H21I), C23D(H23G,H23H,H23I),
 C24D(H24G,H24H,H24I), C20U(H20J,H20K,H20L), C21U(H21J,H21K,H21L), C23U(H23J,
 H23K,H23L), C24U(H24J,H24K,H24L), C8E(H8EA,H8EB,H8EC), C9E(H9EA,H9EB,H9EC),
 C11E(H11J,H11K,H11L), C12E(H12J,H12K,H12L), C20E(H20M,H20N,H20O), C21E(H21M,
 H21N,H21O), C23E(H23M,H23N,H23O), C24E(H24M,H24N,H24O), C20V(H20P,H20Q,H20R),
 C21V(H21P,H21Q,H21R), C23V(H23P,H23Q,H23R), C24V(H24P,H24Q,H24R), C8F(H8FA,
 H8FB,H8FC), C9F(H9FA,H9FB,H9FC), C11F(H11P,H11Q,H11R), C12F(H12P,H12Q,H12R),
 C20F(H20Y,HX,HY), C21F(H21Y,HZ,H4BA), C23F(H23Y,H5BA,H6BA), C24F(H24Y,H7BA,
 H0CA), C20W(H20Z,H1CA,H2CA), C21W(H21Z,H3CA,H4CA), C23W(H23Z,H5CA,H6CA),
 C24W(H24Z,H7CA,H0DA), C8G(H8GA,H8GB,H8GC), C9G(H9GA,H9GB,H9GC), C12G(H12M,H12N,
 H12O), C11G(H11M,H11N,H11O), C20G(H20S,H20T,H20U), C21G(H21S,H21T,H21U),
 C23G(H23S,H23T,H23U), C24G(H24S,H24T,H24U), C20X(H20V,H20W,H20X), C21X(H21V,
 H21W,H21X), C23X(H23V,H23W,H23X), C24X(H24V,H24W,H24X), C8H(H8HA,H8HB,H8HC),
 C9H(H9HA,H9HB,H9HC), C11H(H11A,H11B,H11C), C12H(H12A,H12B,H12C), C8Y(H8YA,H8YB,
 H8YC), C9Y(H9YA,H9YB,H9YC), C11Y(H11D,H11E,H11F), C12Y(H12D,H12E,H12F),
 C20H(H20A,H20B,H20C), C21H(H21A,H21B,H21C), C23H(H23A,H23B,H23C), C24H(H24A,
 H24B,H24C), C20Y(H20D,H20E,H20F), C21Y(H21D,H21E,H21F), C23Y(H23D,H23E,H23F),
 C24Y(H24D,H24E,H24F), C8I(H8IA,H8IB,H8IC), C9I(H9IA,H9IB,H9IC), C11I(H11Y,H1DA,
 H2DA), C12I(H12Y,H3DA,H4DA), C8Z(H8ZA,H8ZB,H8ZC), C9Z(H9ZA,H9ZB,H9ZC),
 C11Z(H11Z,H5DA,H6DA), C12Z(H12Z,H7DA,H0EA), C20I(H4AA,H1EA,H2EA), C21I(H5AA,
 H3EA,H4EA), C23I(H6AA,H5EA,H6EA), C24I(H7AA,H7EA,H0FA), C20Z(H8AA,H1FA,H2FA),
 C21Z(H9AA,H3FA,H4FA), C23Z(H0BA,H5FA,H6FA), C24Z(H1BA,H7FA,H0GA)
;
_olex2_date_sample_data_collection 2016-01-12
_olex2_date_sample_submission    2016-01-11
_olex2_submission_special_instructions 'No special instructions were received'