The Structural Origins of Intense Circular Dichroism in a Waggling Helicene Nanoribbon.
Schuster, Nathaniel J.; Joyce, Leo A.; Paley, Daniel W.; Ng, Fay; Steigerwald, Michael L.; Nuckolls, Colin; Journal of the American Chemical Society 142 (2020) 7066–7074; doi:10.1021/jacs.0c00646

data_4134607
_publ_section_title
;
 The Structural Origins of Intense Circular Dichroism in a Waggling
 Helicene Nanoribbon.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7066
_journal_page_last               7074
_journal_paper_doi               10.1021/jacs.0c00646
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C198 H208 N8 O16'
_chemical_formula_sum            'C198 H208 N8 O16'
_chemical_formula_weight         2955.71
_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             2019-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.858(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   40.116(3)
_cell_length_b                   20.2528(12)
_cell_length_c                   23.0493(15)
_cell_measurement_reflns_used    3993
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      64.2590
_cell_measurement_theta_min      3.8930
_cell_volume                     18391(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -88.00  -6.00   1.00   30.00    --  -50.96 125.00   0.00   82
  2  \w     32.00 115.00   1.00    6.00    --   53.77  77.00-150.00   83
  3  \w   -102.00 -35.00   1.00    6.00    --  -37.78-178.00  60.00   67
  4  \w   -105.00 -42.00   1.00    6.00    --  -37.78 -57.00  90.00   63
  5  \w   -105.00 -45.00   1.00    6.00    --  -37.78-178.00-180.00   60
  6  \w   -105.00 -31.00   1.00    6.00    --  -37.78 -57.00   0.00   74
  7  \w   -103.00 -31.00   1.00    6.00    --  -37.78 -57.00 -60.00   72
  8  \w     47.00  76.00   1.00    6.00    --   37.78 -99.00 -90.00   29
  9  \w     42.00  68.00   1.00    6.00    --   37.78 -99.00-180.00   26
 10  \w     52.00 138.00   1.00   30.00    --  111.00 -77.00 -30.00   86
 11  \w     44.00 118.00   1.00   30.00    --  111.00 -45.00 150.00   74
 12  \w    147.00 177.00   1.00   30.00    --  111.00  61.00  90.00   30
 13  \w     94.00 172.00   1.00   30.00    --  111.00  61.00 120.00   78
 14  \w     43.00 127.00   1.00   30.00    --  111.00 -45.00  60.00   84
 15  \w    102.00 165.00   1.00   30.00    --  111.00 111.00  60.00   63
 16  \w     53.00 106.00   1.00   30.00    --  111.00 -94.00 -90.00   53
 17  \w    102.00 178.00   1.00   30.00    --  111.00  77.00 150.00   76
 18  \w     46.00  73.00   1.00   30.00    --  111.00-111.00   0.00   27
 19  \w     94.00 141.00   1.00   30.00    --  111.00  45.00-150.00   47
 20  \w    101.00 177.00   1.00   30.00    --  111.00  30.00  60.00   76
 21  \w     87.00 113.00   1.00   30.00    --  111.00-111.00   0.00   26
 22  \w     65.00 105.00   1.00   30.00    --  111.00-111.00 120.00   40
 23  \w     67.00 107.00   1.00   30.00    --  111.00 -94.00-180.00   40
 24  \w     66.00 112.00   1.00   30.00    --  111.00 -45.00 -30.00   46
 25  \w     55.00 112.00   1.00   30.00    --  111.00-111.00-180.00   57
 26  \w    101.00 126.00   1.00   30.00    --  111.00 111.00-180.00   25
 27  \w     93.00 119.00   1.00   30.00    --  111.00  61.00  90.00   26
;
_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      -0.0055684000
_diffrn_orient_matrix_UB_12      -0.0733711000
_diffrn_orient_matrix_UB_13      0.0130324000
_diffrn_orient_matrix_UB_21      -0.0387119000
_diffrn_orient_matrix_UB_22      0.0107010000
_diffrn_orient_matrix_UB_23      -0.0143335000
_diffrn_orient_matrix_UB_31      -0.0002981000
_diffrn_orient_matrix_UB_32      -0.0169814000
_diffrn_orient_matrix_UB_33      -0.0652246000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_av_unetI/netI     0.1265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            76725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        50.440
_diffrn_reflns_theta_max         50.440
_diffrn_reflns_theta_min         3.365
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       plate
_exptl_crystal_F_000             6320
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1999
_refine_ls_number_reflns         19236
_refine_ls_number_restraints     4267
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.3035
_refine_ls_R_factor_gt           0.1806
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_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          0.4585
_refine_ls_wR_factor_ref         0.5347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5750
_reflns_number_total             19236
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c00646_si_003.cif
_cod_data_source_block           nate2
_cod_depositor_comments          'Adding full bibliography for 4134607.cif.'
_cod_original_cell_volume        18392(2)
_cod_database_code               4134607
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C190 H200 N8 O16'
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_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. Restrained distances
 C121-C423 = C223-C226 = C122-C425 = C474-C477 = C176-C275 = C269-C272
 -3.6 with sigma of 0.02
 C125-C421 = C473-C476
 -3.6 with sigma of 0.02
 C371-C426_$1 = C122-C171_$2 = C227-C455_$3 = C372-C427_$1
 -3.6 with sigma of 0.02
 C371-C426_$1
 -3.8 with sigma of 0.02
 C122-C118
 -3.6 with sigma of 0.02
 C376-C471
 -3.8 with sigma of 0.02
 C120-C127_$4 = C177-C218_$5 = C477-C476_$6
 -3.6 with sigma of 0.02
 C120-C127_$4 = C171-C122_$2
 -3.8 with sigma of 0.02
 C425-C121 = C176-C275 = C127-C218
 -3.6 with sigma of 0.02
 C272-C277_$5 = C219-C175_$5 = C476-C476_$6
 -3.6 with sigma of 0.02
 C176-C275 = C326-C372_$7
 -3.8 with sigma of 0.02
 C219-C222
 -3.6 with sigma of 0.02
 C327-C226_$7
 -3.8 with sigma of 0.02
 H21C-H217
 -2 with sigma of 0.02
 H22F-H22L = H22H-H22L = H22H-H22M
 -2 with sigma of 0.02
 C222-C124_$8
 -3.8 with sigma of 0.02
 C369-C372
 -2.8 with sigma of 0.02
 C170-C121_$2
 -3.8 with sigma of 0.02
 C372-C426_$1
 -3.6 with sigma of 0.02
 C376-C227_$9
 -3.6 with sigma of 0.02
 N101-C102
 1.4 with sigma of 0.02
 N101-O103
 2.29 with sigma of 0.04
 N101-C104
 2.46 with sigma of 0.04
 N101-C113
 2.46 with sigma of 0.04
 N101-C115
 1.4 with sigma of 0.02
 N101-O116
 2.28 with sigma of 0.04
 N101-C117
 1.47 with sigma of 0.02
 C102-O103
 1.22 with sigma of 0.02
 C102-C104
 1.49 with sigma of 0.02
 C102-C105
 2.49 with sigma of 0.04
 C102-C114
 2.52 with sigma of 0.04
 C102-C115
 2.49 with sigma of 0.04
 C102-C117
 2.47 with sigma of 0.04
 O103-C104
 2.38 with sigma of 0.04
 C104-C105
 1.39 with sigma of 0.02
 C104-C106
 2.42 with sigma of 0.04
 C104-C108
 2.46 with sigma of 0.04
 C104-C113
 2.45 with sigma of 0.04
 C104-C114
 1.41 with sigma of 0.02
 C105-C106
 1.39 with sigma of 0.02
 C105-C107
 2.44 with sigma of 0.04
 C105-C114
 2.42 with sigma of 0.04
 C106-C107
 1.4 with sigma of 0.02
 C106-C108
 2.43 with sigma of 0.04
 C106-C157
 2.52 with sigma of 0.04
 C107-C108
 1.43 with sigma of 0.02
 C107-C109
 2.49 with sigma of 0.04
 C107-C114
 2.46 with sigma of 0.04
 C107-C156
 2.52 with sigma of 0.04
 C107-C157
 1.46 with sigma of 0.02
 C107-C158
 2.49 with sigma of 0.04
 C108-C109
 1.43 with sigma of 0.02
 C108-C110
 2.48 with sigma of 0.04
 C108-C113
 2.46 with sigma of 0.04
 C108-C114
 1.42 with sigma of 0.02
 C108-C157
 2.49 with sigma of 0.04
 C108-C159
 2.47 with sigma of 0.04
 C109-C110
 1.42 with sigma of 0.02
 C109-C111
 2.48 with sigma of 0.04
 C109-C112
 2.44 with sigma of 0.04
 C109-C114
 2.46 with sigma of 0.04
 C109-C158
 2.47 with sigma of 0.04
 C109-C159
 1.43 with sigma of 0.02
 C109-C160
 2.46 with sigma of 0.04
 C110-C111
 1.45 with sigma of 0.02
 C110-C112
 1.42 with sigma of 0.02
 C110-C113
 2.44 with sigma of 0.04
 C110-C159
 2.46 with sigma of 0.04
 C110-C161
 2.46 with sigma of 0.04
 C110-C206
 2.55 with sigma of 0.04
 C111-C112
 2.51 with sigma of 0.04
 C111-C160
 2.46 with sigma of 0.04
 C111-C161
 1.41 with sigma of 0.02
 C111-C205
 2.52 with sigma of 0.04
 C111-C206
 1.46 with sigma of 0.02
 C111-C207
 2.48 with sigma of 0.04
 C111-C256
 2.47 with sigma of 0.04
 C112-C113
 1.37 with sigma of 0.02
 C112-C114
 2.43 with sigma of 0.04
 C112-C115
 2.46 with sigma of 0.04
 C113-C114
 1.42 with sigma of 0.02
 C113-C115
 1.48 with sigma of 0.02
 C113-O116
 2.38 with sigma of 0.04
 C114-C115
 2.52 with sigma of 0.04
 C115-O116
 1.22 with sigma of 0.02
 C115-C117
 2.43 with sigma of 0.04
 O116-C117
 2.67 with sigma of 0.04
 N151-C152
 1.41 with sigma of 0.02
 N151-O153
 2.29 with sigma of 0.04
 N151-C154
 2.46 with sigma of 0.04
 N151-C163
 2.46 with sigma of 0.04
 N151-C165
 1.4 with sigma of 0.02
 N151-O166
 2.28 with sigma of 0.04
 N151-C167
 1.47 with sigma of 0.02
 C152-O153
 1.22 with sigma of 0.02
 C152-C154
 1.48 with sigma of 0.02
 C152-C155
 2.48 with sigma of 0.04
 C152-C164
 2.52 with sigma of 0.04
 C152-C165
 2.49 with sigma of 0.04
 C152-C167
 2.47 with sigma of 0.04
 O153-C154
 2.37 with sigma of 0.04
 C154-C155
 1.39 with sigma of 0.02
 C154-C156
 2.42 with sigma of 0.04
 C154-C158
 2.45 with sigma of 0.04
 C154-C163
 2.45 with sigma of 0.04
 C154-C164
 1.41 with sigma of 0.02
 C155-C156
 1.39 with sigma of 0.02
 C155-C157
 2.44 with sigma of 0.04
 C155-C164
 2.42 with sigma of 0.04
 C156-C157
 1.4 with sigma of 0.02
 C156-C158
 2.43 with sigma of 0.04
 C157-C158
 1.43 with sigma of 0.02
 C157-C159
 2.49 with sigma of 0.04
 C157-C164
 2.46 with sigma of 0.04
 C158-C159
 1.43 with sigma of 0.02
 C158-C160
 2.48 with sigma of 0.04
 C158-C163
 2.45 with sigma of 0.04
 C158-C164
 1.42 with sigma of 0.02
 C159-C160
 1.42 with sigma of 0.02
 C159-C161
 2.48 with sigma of 0.04
 C159-C162
 2.44 with sigma of 0.04
 C159-C164
 2.46 with sigma of 0.04
 C160-C161
 1.45 with sigma of 0.02
 C160-C162
 1.43 with sigma of 0.02
 C160-C163
 2.44 with sigma of 0.04
 C160-C256
 2.56 with sigma of 0.04
 C161-C162
 2.52 with sigma of 0.04
 C161-C206
 2.47 with sigma of 0.04
 C161-C255
 2.52 with sigma of 0.04
 C161-C256
 1.45 with sigma of 0.02
 C161-C257
 2.48 with sigma of 0.04
 C162-C163
 1.37 with sigma of 0.02
 C162-C164
 2.43 with sigma of 0.04
 C162-C165
 2.46 with sigma of 0.04
 C163-C164
 1.42 with sigma of 0.02
 C163-C165
 1.49 with sigma of 0.02
 C163-O166
 2.38 with sigma of 0.04
 C164-C165
 2.52 with sigma of 0.04
 C165-O166
 1.22 with sigma of 0.02
 C165-C167
 2.43 with sigma of 0.04
 O166-C167
 2.67 with sigma of 0.04
 N201-C202
 1.41 with sigma of 0.02
 N201-O203
 2.3 with sigma of 0.04
 N201-C204
 2.46 with sigma of 0.04
 N201-C213
 2.46 with sigma of 0.04
 N201-C215
 1.4 with sigma of 0.02
 N201-O216
 2.28 with sigma of 0.04
 N201-C217
 1.47 with sigma of 0.02
 C202-O203
 1.22 with sigma of 0.02
 C202-C204
 1.49 with sigma of 0.02
 C202-C205
 2.47 with sigma of 0.04
 C202-C214
 2.52 with sigma of 0.04
 C202-C215
 2.5 with sigma of 0.04
 C202-C217
 2.47 with sigma of 0.04
 O203-C204
 2.38 with sigma of 0.04
 C204-C205
 1.38 with sigma of 0.02
 C204-C206
 2.44 with sigma of 0.04
 C204-C208
 2.45 with sigma of 0.04
 C204-C213
 2.46 with sigma of 0.04
 C204-C214
 1.41 with sigma of 0.02
 C205-C206
 1.42 with sigma of 0.02
 C205-C207
 2.43 with sigma of 0.04
 C205-C214
 2.43 with sigma of 0.04
 C206-C207
 1.42 with sigma of 0.02
 C206-C208
 2.47 with sigma of 0.04
 C206-C257
 2.47 with sigma of 0.04
 C207-C208
 1.43 with sigma of 0.02
 C207-C209
 2.49 with sigma of 0.04
 C207-C214
 2.45 with sigma of 0.04
 C207-C256
 2.47 with sigma of 0.04
 C207-C257
 1.43 with sigma of 0.02
 C207-C258
 2.46 with sigma of 0.04
 C208-C209
 1.43 with sigma of 0.02
 C208-C210
 2.47 with sigma of 0.04
 C208-C213
 2.44 with sigma of 0.04
 C208-C214
 1.41 with sigma of 0.02
 C208-C257
 2.47 with sigma of 0.04
 C208-C259
 2.46 with sigma of 0.04
 C209-C210
 1.42 with sigma of 0.02
 C209-C211
 2.49 with sigma of 0.04
 C209-C212
 2.43 with sigma of 0.04
 C209-C214
 2.46 with sigma of 0.04
 C209-C258
 2.47 with sigma of 0.04
 C209-C259
 1.43 with sigma of 0.02
 C209-C260
 2.46 with sigma of 0.04
 C210-C211
 1.46 with sigma of 0.02
 C210-C212
 1.42 with sigma of 0.02
 C210-C213
 2.45 with sigma of 0.04
 C210-C259
 2.48 with sigma of 0.04
 C210-C261
 2.47 with sigma of 0.04
 C210-C504
 2.56 with sigma of 0.04
 C211-C212
 2.52 with sigma of 0.04
 C211-C260
 2.5 with sigma of 0.04
 C211-C261
 1.42 with sigma of 0.02
 C211-C311
 2.6 with sigma of 0.04
 C211-C501
 2.46 with sigma of 0.04
 C211-C503
 2.45 with sigma of 0.04
 C211-C504
 1.46 with sigma of 0.02
 C212-C213
 1.38 with sigma of 0.02
 C212-C214
 2.42 with sigma of 0.04
 C212-C215
 2.47 with sigma of 0.04
 C213-C214
 1.42 with sigma of 0.02
 C213-C215
 1.49 with sigma of 0.02
 C213-O216
 2.39 with sigma of 0.04
 C214-C215
 2.51 with sigma of 0.04
 C215-O216
 1.22 with sigma of 0.02
 C215-C217
 2.43 with sigma of 0.04
 O216-C217
 2.67 with sigma of 0.04
 N251-C252
 1.41 with sigma of 0.02
 N251-O253
 2.29 with sigma of 0.04
 N251-C254
 2.46 with sigma of 0.04
 N251-C263
 2.46 with sigma of 0.04
 N251-C265
 1.4 with sigma of 0.02
 N251-O266
 2.28 with sigma of 0.04
 N251-C267
 1.47 with sigma of 0.02
 C252-O253
 1.22 with sigma of 0.02
 C252-C254
 1.49 with sigma of 0.02
 C252-C255
 2.47 with sigma of 0.04
 C252-C264
 2.52 with sigma of 0.04
 C252-C265
 2.49 with sigma of 0.04
 C252-C267
 2.47 with sigma of 0.04
 O253-C254
 2.38 with sigma of 0.04
 C254-C255
 1.38 with sigma of 0.02
 C254-C256
 2.44 with sigma of 0.04
 C254-C258
 2.45 with sigma of 0.04
 C254-C263
 2.46 with sigma of 0.04
 C254-C264
 1.41 with sigma of 0.02
 C255-C256
 1.42 with sigma of 0.02
 C255-C257
 2.43 with sigma of 0.04
 C255-C264
 2.42 with sigma of 0.04
 C256-C257
 1.42 with sigma of 0.02
 C256-C258
 2.47 with sigma of 0.04
 C257-C258
 1.42 with sigma of 0.02
 C257-C259
 2.48 with sigma of 0.04
 C257-C264
 2.45 with sigma of 0.04
 C258-C259
 1.43 with sigma of 0.02
 C258-C260
 2.46 with sigma of 0.04
 C258-C263
 2.45 with sigma of 0.04
 C258-C264
 1.42 with sigma of 0.02
 C259-C260
 1.42 with sigma of 0.02
 C259-C261
 2.48 with sigma of 0.04
 C259-C262
 2.44 with sigma of 0.04
 C259-C264
 2.46 with sigma of 0.04
 C260-C261
 1.45 with sigma of 0.02
 C260-C262
 1.42 with sigma of 0.02
 C260-C263
 2.44 with sigma of 0.04
 C260-C501
 2.49 with sigma of 0.04
 C261-C262
 2.51 with sigma of 0.04
 C261-C501
 1.43 with sigma of 0.02
 C261-C502
 2.42 with sigma of 0.04
 C261-C504
 2.47 with sigma of 0.04
 C262-C263
 1.38 with sigma of 0.02
 C262-C264
 2.42 with sigma of 0.04
 C262-C265
 2.47 with sigma of 0.04
 C263-C264
 1.41 with sigma of 0.02
 C263-C265
 1.49 with sigma of 0.02
 C263-O266
 2.38 with sigma of 0.04
 C264-C265
 2.51 with sigma of 0.04
 C265-O266
 1.22 with sigma of 0.02
 C265-C267
 2.43 with sigma of 0.04
 O266-C267
 2.67 with sigma of 0.04
 N301-C302
 1.4 with sigma of 0.02
 N301-O303
 2.28 with sigma of 0.04
 N301-C304
 2.46 with sigma of 0.04
 N301-C313
 2.46 with sigma of 0.04
 N301-C315
 1.4 with sigma of 0.02
 N301-O316
 2.29 with sigma of 0.04
 N301-C317
 1.47 with sigma of 0.02
 C302-O303
 1.22 with sigma of 0.02
 C302-C304
 1.48 with sigma of 0.02
 C302-C305
 2.47 with sigma of 0.04
 C302-C314
 2.51 with sigma of 0.04
 C302-C315
 2.5 with sigma of 0.04
 C302-C317
 2.43 with sigma of 0.04
 O303-C304
 2.38 with sigma of 0.04
 O303-C317
 2.67 with sigma of 0.04
 C304-C305
 1.38 with sigma of 0.02
 C304-C306
 2.44 with sigma of 0.04
 C304-C308
 2.44 with sigma of 0.04
 C304-C313
 2.46 with sigma of 0.04
 C304-C314
 1.41 with sigma of 0.02
 C305-C306
 1.42 with sigma of 0.02
 C305-C307
 2.43 with sigma of 0.04
 C305-C314
 2.43 with sigma of 0.04
 C305-C411
 2.52 with sigma of 0.04
 C306-C307
 1.42 with sigma of 0.02
 C306-C308
 2.47 with sigma of 0.04
 C306-C357
 2.47 with sigma of 0.04
 C306-C410
 2.55 with sigma of 0.04
 C306-C411
 1.45 with sigma of 0.02
 C306-C461
 2.47 with sigma of 0.04
 C307-C308
 1.43 with sigma of 0.02
 C307-C309
 2.49 with sigma of 0.04
 C307-C314
 2.45 with sigma of 0.04
 C307-C356
 2.47 with sigma of 0.04
 C307-C357
 1.43 with sigma of 0.02
 C307-C358
 2.46 with sigma of 0.04
 C307-C411
 2.48 with sigma of 0.04
 C308-C309
 1.43 with sigma of 0.02
 C308-C310
 2.47 with sigma of 0.04
 C308-C313
 2.45 with sigma of 0.04
 C308-C314
 1.41 with sigma of 0.02
 C308-C357
 2.47 with sigma of 0.04
 C308-C359
 2.46 with sigma of 0.04
 C309-C310
 1.42 with sigma of 0.02
 C309-C311
 2.49 with sigma of 0.04
 C309-C312
 2.43 with sigma of 0.04
 C309-C314
 2.45 with sigma of 0.04
 C309-C358
 2.47 with sigma of 0.04
 C309-C359
 1.43 with sigma of 0.02
 C309-C360
 2.46 with sigma of 0.04
 C310-C311
 1.46 with sigma of 0.02
 C310-C312
 1.42 with sigma of 0.02
 C310-C313
 2.44 with sigma of 0.04
 C310-C359
 2.48 with sigma of 0.04
 C310-C361
 2.46 with sigma of 0.04
 C310-C504
 2.57 with sigma of 0.04
 C311-C312
 2.52 with sigma of 0.04
 C311-C360
 2.49 with sigma of 0.04
 C311-C361
 1.42 with sigma of 0.02
 C311-C503
 2.45 with sigma of 0.04
 C311-C504
 1.46 with sigma of 0.02
 C311-C506
 2.46 with sigma of 0.04
 C312-C313
 1.38 with sigma of 0.02
 C312-C314
 2.42 with sigma of 0.04
 C312-C315
 2.47 with sigma of 0.04
 C313-C314
 1.42 with sigma of 0.02
 C313-C315
 1.49 with sigma of 0.02
 C313-O316
 2.38 with sigma of 0.04
 C314-C315
 2.52 with sigma of 0.04
 C315-O316
 1.22 with sigma of 0.02
 C315-C317
 2.47 with sigma of 0.04
 N351-C352
 1.41 with sigma of 0.02
 N351-O353
 2.29 with sigma of 0.04
 N351-C354
 2.46 with sigma of 0.04
 N351-C363
 2.46 with sigma of 0.04
 N351-C365
 1.4 with sigma of 0.02
 N351-O366
 2.28 with sigma of 0.04
 N351-C367
 1.47 with sigma of 0.02
 C352-O353
 1.22 with sigma of 0.02
 C352-C354
 1.49 with sigma of 0.02
 C352-C355
 2.47 with sigma of 0.04
 C352-C364
 2.52 with sigma of 0.04
 C352-C365
 2.5 with sigma of 0.04
 C352-C367
 2.47 with sigma of 0.04
 O353-C354
 2.38 with sigma of 0.04
 C354-C355
 1.38 with sigma of 0.02
 C354-C356
 2.45 with sigma of 0.04
 C354-C358
 2.44 with sigma of 0.04
 C354-C363
 2.46 with sigma of 0.04
 C354-C364
 1.41 with sigma of 0.02
 C355-C356
 1.42 with sigma of 0.02
 C355-C357
 2.43 with sigma of 0.04
 C355-C364
 2.42 with sigma of 0.04
 C355-C461
 2.52 with sigma of 0.04
 C356-C357
 1.42 with sigma of 0.02
 C356-C358
 2.47 with sigma of 0.04
 C356-C411
 2.47 with sigma of 0.04
 C356-C460
 2.55 with sigma of 0.04
 C356-C461
 1.45 with sigma of 0.02
 C357-C358
 1.43 with sigma of 0.02
 C357-C359
 2.48 with sigma of 0.04
 C357-C364
 2.45 with sigma of 0.04
 C357-C461
 2.48 with sigma of 0.04
 C358-C359
 1.43 with sigma of 0.02
 C358-C360
 2.46 with sigma of 0.04
 C358-C363
 2.45 with sigma of 0.04
 C358-C364
 1.41 with sigma of 0.02
 C359-C360
 1.41 with sigma of 0.02
 C359-C361
 2.48 with sigma of 0.04
 C359-C362
 2.44 with sigma of 0.04
 C359-C364
 2.45 with sigma of 0.04
 C360-C361
 1.45 with sigma of 0.02
 C360-C362
 1.42 with sigma of 0.02
 C360-C363
 2.44 with sigma of 0.04
 C360-C506
 2.49 with sigma of 0.04
 C361-C362
 2.51 with sigma of 0.04
 C361-C504
 2.47 with sigma of 0.04
 C361-C505
 2.42 with sigma of 0.04
 C361-C506
 1.43 with sigma of 0.02
 C362-C363
 1.38 with sigma of 0.02
 C362-C364
 2.42 with sigma of 0.04
 C362-C365
 2.47 with sigma of 0.04
 C363-C364
 1.41 with sigma of 0.02
 C363-C365
 1.48 with sigma of 0.02
 C363-O366
 2.38 with sigma of 0.04
 C364-C365
 2.51 with sigma of 0.04
 C365-O366
 1.22 with sigma of 0.02
 C365-C367
 2.43 with sigma of 0.04
 O366-C367
 2.67 with sigma of 0.04
 N401-C402
 1.4 with sigma of 0.02
 N401-O403
 2.29 with sigma of 0.04
 N401-C404
 2.46 with sigma of 0.04
 N401-C413
 2.46 with sigma of 0.04
 N401-C415
 1.4 with sigma of 0.02
 N401-O416
 2.28 with sigma of 0.04
 N401-C417
 1.47 with sigma of 0.02
 C402-O403
 1.22 with sigma of 0.02
 C402-C404
 1.49 with sigma of 0.02
 C402-C405
 2.49 with sigma of 0.04
 C402-C414
 2.52 with sigma of 0.04
 C402-C415
 2.49 with sigma of 0.04
 C402-C417
 2.47 with sigma of 0.04
 O403-C404
 2.37 with sigma of 0.04
 C404-C405
 1.39 with sigma of 0.02
 C404-C406
 2.42 with sigma of 0.04
 C404-C408
 2.46 with sigma of 0.04
 C404-C413
 2.45 with sigma of 0.04
 C404-C414
 1.41 with sigma of 0.02
 C405-C406
 1.39 with sigma of 0.02
 C405-C407
 2.44 with sigma of 0.04
 C405-C414
 2.42 with sigma of 0.04
 C406-C407
 1.4 with sigma of 0.02
 C406-C408
 2.43 with sigma of 0.04
 C406-C457
 2.52 with sigma of 0.04
 C407-C408
 1.43 with sigma of 0.02
 C407-C409
 2.49 with sigma of 0.04
 C407-C414
 2.46 with sigma of 0.04
 C407-C456
 2.52 with sigma of 0.04
 C407-C457
 1.46 with sigma of 0.02
 C407-C458
 2.49 with sigma of 0.04
 C408-C409
 1.43 with sigma of 0.02
 C408-C410
 2.48 with sigma of 0.04
 C408-C413
 2.46 with sigma of 0.04
 C408-C414
 1.42 with sigma of 0.02
 C408-C457
 2.49 with sigma of 0.04
 C408-C459
 2.47 with sigma of 0.04
 C409-C410
 1.42 with sigma of 0.02
 C409-C411
 2.48 with sigma of 0.04
 C409-C412
 2.44 with sigma of 0.04
 C409-C414
 2.46 with sigma of 0.04
 C409-C458
 2.47 with sigma of 0.04
 C409-C459
 1.43 with sigma of 0.02
 C409-C460
 2.46 with sigma of 0.04
 C410-C411
 1.45 with sigma of 0.02
 C410-C412
 1.43 with sigma of 0.02
 C410-C413
 2.44 with sigma of 0.04
 C410-C459
 2.46 with sigma of 0.04
 C410-C461
 2.46 with sigma of 0.04
 C411-C412
 2.51 with sigma of 0.04
 C411-C460
 2.46 with sigma of 0.04
 C411-C461
 1.41 with sigma of 0.02
 C412-C413
 1.37 with sigma of 0.02
 C412-C414
 2.43 with sigma of 0.04
 C412-C415
 2.46 with sigma of 0.04
 C413-C414
 1.42 with sigma of 0.02
 C413-C415
 1.49 with sigma of 0.02
 C413-O416
 2.38 with sigma of 0.04
 C414-C415
 2.52 with sigma of 0.04
 C415-O416
 1.22 with sigma of 0.02
 C415-C417
 2.43 with sigma of 0.04
 O416-C417
 2.67 with sigma of 0.04
 N451-C452
 1.41 with sigma of 0.02
 N451-O453
 2.29 with sigma of 0.04
 N451-C454
 2.46 with sigma of 0.04
 N451-C463
 2.46 with sigma of 0.04
 N451-C465
 1.4 with sigma of 0.02
 N451-O466
 2.28 with sigma of 0.04
 N451-C467
 1.47 with sigma of 0.02
 C452-O453
 1.22 with sigma of 0.02
 C452-C454
 1.49 with sigma of 0.02
 C452-C455
 2.49 with sigma of 0.04
 C452-C464
 2.52 with sigma of 0.04
 C452-C465
 2.49 with sigma of 0.04
 C452-C467
 2.47 with sigma of 0.04
 O453-C454
 2.37 with sigma of 0.04
 C454-C455
 1.39 with sigma of 0.02
 C454-C456
 2.42 with sigma of 0.04
 C454-C458
 2.46 with sigma of 0.04
 C454-C463
 2.45 with sigma of 0.04
 C454-C464
 1.41 with sigma of 0.02
 C455-C456
 1.39 with sigma of 0.02
 C455-C457
 2.45 with sigma of 0.04
 C455-C464
 2.42 with sigma of 0.04
 C456-C457
 1.4 with sigma of 0.02
 C456-C458
 2.43 with sigma of 0.04
 C457-C458
 1.43 with sigma of 0.02
 C457-C459
 2.49 with sigma of 0.04
 C457-C464
 2.46 with sigma of 0.04
 C458-C459
 1.43 with sigma of 0.02
 C458-C460
 2.48 with sigma of 0.04
 C458-C463
 2.45 with sigma of 0.04
 C458-C464
 1.42 with sigma of 0.02
 C459-C460
 1.42 with sigma of 0.02
 C459-C461
 2.48 with sigma of 0.04
 C459-C462
 2.44 with sigma of 0.04
 C459-C464
 2.46 with sigma of 0.04
 C460-C461
 1.45 with sigma of 0.02
 C460-C462
 1.43 with sigma of 0.02
 C460-C463
 2.45 with sigma of 0.04
 C461-C462
 2.52 with sigma of 0.04
 C462-C463
 1.37 with sigma of 0.02
 C462-C464
 2.43 with sigma of 0.04
 C462-C465
 2.46 with sigma of 0.04
 C463-C464
 1.42 with sigma of 0.02
 C463-C465
 1.49 with sigma of 0.02
 C463-O466
 2.38 with sigma of 0.04
 C464-C465
 2.52 with sigma of 0.04
 C465-O466
 1.22 with sigma of 0.02
 C465-C467
 2.43 with sigma of 0.04
 O466-C467
 2.67 with sigma of 0.04
 C501-C502
 1.36 with sigma of 0.02
 C501-C503
 2.42 with sigma of 0.04
 C502-C503
 1.42 with sigma of 0.02
 C502-C504
 2.46 with sigma of 0.04
 C502-C505
 2.46 with sigma of 0.04
 C503-C504
 1.42 with sigma of 0.02
 C503-C505
 1.42 with sigma of 0.02
 C503-C506
 2.42 with sigma of 0.04
 C504-C505
 2.47 with sigma of 0.04
 C505-C506
 1.36 with sigma of 0.02
 C117-C118 = C118-C119 = C119-C120 = C120-C121 = C121-C122 = C117-C123 = C123-
 C124 = C124-C125 = C125-C126 = C126-C127
 1.54 with sigma of 0.02
 C117-C119 = C118-C120 = C119-C121 = C120-C122 = C117-C124 = C123-C125 = C124-
 C126 = C125-C127 = C118-C123
 2.55 with sigma of 0.04
 C167-C168 = C168-C169 = C169-C170 = C170-C171 = C171-C172 = C167-C173 = C173-
 C174 = C174-C175 = C175-C176 = C176-C177
 1.54 with sigma of 0.02
 C167-C169 = C168-C170 = C169-C171 = C170-C172 = C167-C174 = C173-C175 = C174-
 C176 = C175-C177 = C168-C173
 2.55 with sigma of 0.04
 C217-C218 = C218-C219 = C219-C220 = C220-C221 = C221-C222 = C217-C223 = C223-
 C224 = C224-C225 = C225-C226 = C226-C227
 1.54 with sigma of 0.02
 C217-C219 = C218-C220 = C219-C221 = C220-C222 = C217-C224 = C223-C225 = C224-
 C226 = C225-C227 = C218-C223
 2.55 with sigma of 0.04
 C267-C268 = C268-C269 = C269-C270 = C270-C271 = C271-C272 = C267-C273 = C273-
 C274 = C274-C275 = C275-C276 = C276-C277
 1.54 with sigma of 0.02
 C267-C269 = C268-C270 = C269-C271 = C270-C272 = C267-C274 = C273-C275 = C274-
 C276 = C275-C277 = C268-C273
 2.55 with sigma of 0.04
 C317-C318 = C318-C319 = C319-C320 = C320-C321 = C321-C322 = C317-C323 = C323-
 C324 = C324-C325 = C325-C326 = C326-C327
 1.54 with sigma of 0.02
 C317-C319 = C318-C320 = C319-C321 = C320-C322 = C317-C324 = C323-C325 = C324-
 C326 = C325-C327 = C318-C323
 2.55 with sigma of 0.04
 C367-C368 = C368-C369 = C369-C370 = C370-C371 = C371-C372 = C367-C373 = C373-
 C374 = C374-C375 = C375-C376 = C376-C377
 1.54 with sigma of 0.02
 C367-C369 = C368-C370 = C369-C371 = C370-C372 = C367-C374 = C373-C375 = C374-
 C376 = C375-C377 = C368-C373
 2.55 with sigma of 0.04
 C417-C418 = C418-C419 = C419-C420 = C420-C421 = C421-C422 = C417-C423 = C423-
 C424 = C424-C425 = C425-C426 = C426-C427
 1.54 with sigma of 0.02
 C417-C419 = C418-C420 = C419-C421 = C420-C422 = C417-C424 = C423-C425 = C424-
 C426 = C425-C427 = C418-C423
 2.55 with sigma of 0.04
 C467-C468 = C468-C469 = C469-C470 = C470-C471 = C471-C472 = C467-C473 = C473-
 C474 = C474-C475 = C475-C476 = C476-C477
 1.54 with sigma of 0.02
 C467-C469 = C468-C470 = C469-C471 = C470-C472 = C467-C474 = C473-C475 = C474-
 C476 = C475-C477 = C468-C473
 2.55 with sigma of 0.04
3. Restrained atomic chiral volume
 N351
 fixed at 0 with sigma of 0.1
4. Restrained planarity
 N101, C102, O103, C104, C105, C106, C107, C108, C109, C110, C111, C112, C113,
 C114, C115, O116, C117
 with sigma of 0.1
 N151, C152, O153, C154, C155, C156, C157, C158, C159, C160, C161, C162, C163,
 C164, C165, O166, C167
 with sigma of 0.1
 N201, C202, O203, C204, C205, C206, C207, C208, C209, C210, C211, C212, C213,
 C214, C215, O216, C217
 with sigma of 0.1
 N251, C252, O253, C254, C255, C256, C257, C258, C259, C260, C261, C262, C263,
 C264, C265, O266, C267
 with sigma of 0.1
 N301, C302, O303, C304, C305, C306, C307, C308, C309, C310, C311, C312, C313,
 C314, C315, O316, C317
 with sigma of 0.1
 N351, C352, O353, C354, C355, C356, C357, C358, C359, C360, C361, C362, C363,
 C364, C365, O366, C367
 with sigma of 0.1
 N401, C402, O403, C404, C405, C406, C407, C408, C409, C410, C411, C412, C413,
 C414, C415, O416, C417
 with sigma of 0.1
 N451, C452, O453, C454, C455, C456, C457, C458, C459, C460, C461, C462, C463,
 C464, C465, O466, C467
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
6. 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
7.a Ternary CH refined with riding coordinates:
 C117(H117), C167(H167), C217(H217), C267(H267), C317(H317), C367(H367),
 C417(H417), C467(H467)
7.b Secondary CH2 refined with riding coordinates:
 C118(H11A,H11B), C119(H11C,H11D), C120(H12A,H12B), C121(H12C,H12D), C123(H12H,
 H12I), C124(H12J,H12K), C125(H12L,H12M), C126(H12N,H12O), C168(H16A,H16B),
 C169(H16C,H16D), C170(H17A,H17B), C171(H17C,H17D), C173(H17H,H17I), C174(H17J,
 H17K), C175(H17L,H17M), C176(H17N,H17O), C218(H21A,H21B), C219(H21C,H21D),
 C220(H22A,H22B), C221(H22C,H22D), C223(H22H,H22I), C224(H22J,H22K), C225(H22L,
 H22M), C226(H22N,H22O), C268(H26A,H26B), C269(H26C,H26D), C270(H27A,H27B),
 C271(H27C,H27D), C273(H27H,H27I), C274(H27J,H27K), C275(H27L,H27M), C276(H27N,
 H27O), C318(H31A,H31B), C319(H31C,H31D), C320(H32A,H32B), C321(H32C,H32D),
 C323(H32H,H32I), C324(H32J,H32K), C325(H32L,H32M), C326(H32N,H32O), C368(H36A,
 H36B), C369(H36C,H36D), C370(H37A,H37B), C371(H37C,H37D), C373(H37H,H37I),
 C374(H37J,H37K), C375(H37L,H37M), C376(H37N,H37O), C418(H41A,H41B), C419(H41C,
 H41D), C420(H42A,H42B), C421(H42C,H42D), C423(H42H,H42I), C424(H42J,H42K),
 C425(H42L,H42M), C426(H42N,H42O), C468(H46A,H46B), C469(H46C,H46D), C470(H47A,
 H47B), C471(H47C,H47D), C473(H47H,H47I), C474(H47J,H47K), C475(H47L,H47M),
 C476(H47N,H47O)
7.c Me refined with riding coordinates:
 C122(H12E,H12F,H12G), C127(H12P,H12Q,H12R), C172(H17E,H17F,H17G), C177(H17P,
 H17Q,H17R), C222(H22E,H22F,H22G), C227(H22P,H22Q,H22R), C272(H27E,H27F,H27G),
 C277(H27P,H27Q,H27R), C322(H32E,H32F,H32G), C327(H32P,H32Q,H32R), C372(H37E,
 H37F,H37G), C377(H37P,H37Q,H37R), C422(H42E,H42F,H42G), C427(H42P,H42Q,H42R),
 C472(H47E,H47F,H47G), C477(H47P,H47Q,H47R)
7.d Aromatic/amide H refined with riding coordinates:
 C105(H105), C106(H106), C112(H112), C155(H155), C156(H156), C162(H162),
 C205(H205), C212(H212), C255(H255), C262(H262), C305(H305), C312(H312),
 C355(H355), C362(H362), C405(H405), C406(H406), C412(H412), C455(H455),
 C456(H456), C462(H462), C501(H501), C502(H502), C505(H505), C506(H506)
;
_shelx_res_checksum              52681
_shelx_hkl_checksum              77333
_shelx_fab_checksum              59551
_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 1.805
_oxdiff_exptl_absorpt_empirical_full_min 0.767