Chiroptical Activity Enhancement via Structural Control: The Chiral Synthesis and Reversible Interconversion of Two Intrinsically Chiral Gold Nanoclusters.
Wang, Jia-Qi; Guan, Zong-Jie; Liu, Wen-Di; Yang, Yang; Wang, Quan-Ming; Journal of the American Chemical Society 141 (2019) 2384–2390; doi:10.1021/jacs.8b11096

data_4128195
_publ_section_title
;
 Chiroptical Activity Enhancement via Structural Control: The Chiral
 Synthesis and Reversible Interconversion of Two Intrinsically Chiral Gold
 Nanoclusters.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2384
_journal_page_last               2390
_journal_paper_doi               10.1021/jacs.8b11096
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C176 H128 Au9 P8'
_chemical_formula_sum            'C182 H128 Au9 F9 O6 P8'
_chemical_formula_weight         4602.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3706(2)
_cell_length_b                   35.3798(4)
_cell_length_c                   30.3366(4)
_cell_measurement_reflns_used    91712
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.9310
_cell_measurement_theta_min      3.8100
_cell_volume                     18451.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (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 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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    -67.00 -21.00   1.00    5.00    --  -41.06 -38.00  90.00   46
  2  \w    -88.00  -1.00   1.00    5.00    --  -41.06 -19.00 -90.00   87
  3  \w   -121.00 -95.00   1.00    5.00    --  -41.06 -19.00 -90.00   26
  4  \w   -113.00 -17.00   1.00    5.00    --  -41.06 -38.00-150.00   96
  5  \w    -68.00  32.00   1.00    5.00    --  -41.06  57.00 -60.00  100
  6  \w     15.00  80.00   1.00    5.00    --   41.06  77.00 -30.00   65
  7  \w     24.00  95.00   1.00    5.00    --   41.06-125.00 120.00   71
  8  \w     10.00  58.00   1.00    5.00    --   41.06  77.00 -90.00   48
  9  \w      9.00 116.00   1.00    5.00    --   41.06  77.00-180.00  107
 10  \w     10.00 116.00   1.00    5.00    --   41.06  77.00  30.00  106
 11  \w     17.00  61.00   1.00    5.00    --   41.06  77.00  90.00   44
 12  \w     71.00 117.00   1.00   14.00    --   91.78-125.00 -60.00   46
 13  \w     19.00  88.00   1.00   14.00    --   91.78 -95.00   0.00   69
 14  \w     63.00  89.00   1.00   14.00    --   91.78  61.00-180.00   26
 15  \w     91.00 120.00   1.00   14.00    --   91.78  77.00-180.00   29
 16  \w     59.00  86.00   1.00   14.00    --   91.78  77.00-180.00   27
 17  \w     22.00 117.00   1.00   14.00    --   91.78 -45.00 150.00   95
 18  \w     96.00 165.00   1.00   14.00    --   91.78 125.00  60.00   69
 19  \w     89.00 146.00   1.00   14.00    --   91.78  77.00   0.00   57
 20  \w    103.00 168.00   1.00   14.00    --   91.78  77.00-120.00   65
 21  \w     59.00  84.00   1.00   14.00    --   91.78  77.00   0.00   25
 22  \w     59.00 145.00   1.00   14.00    --   91.78  77.00 -90.00   86
 23  \w     59.00 139.00   1.00   14.00    --   91.78  77.00 -30.00   80
 24  \w     59.00 168.00   1.00   14.00    --   91.78  77.00-150.00  109
 25  \w     59.00  84.00   1.00   14.00    --   91.78  77.00 -60.00   25
 26  \w     97.00 155.00   1.00   14.00    --   91.78  77.00 -60.00   58
 27  \w     59.00  84.00   1.00   14.00    --   91.78  77.00  90.00   25
 28  \w     92.00 120.00   1.00   14.00    --   91.78  77.00  90.00   28
 29  \w     59.00  98.00   1.00   14.00    --   91.78  77.00-120.00   39
 30  \w     61.00  86.00   1.00   14.00    --   91.78  70.00-126.00   25
 31  \w     94.00 143.00   1.00   14.00    --   91.78  77.00  60.00   49
 32  \w     59.00  84.00   1.00   14.00    --   91.78  77.00  60.00   25
 33  \w     95.00 142.00   1.00   14.00    --   91.78  77.00  30.00   47
 34  \w     10.00 102.00   1.00   14.00    --   91.78 -95.00  60.00   92
 35  \w     97.00 156.00   1.00   14.00    --   91.78  77.00 120.00   59
 36  \w     59.00  84.00   1.00   14.00    --   91.78  77.00 120.00   25
 37  \w     59.00  91.00   1.00   14.00    --   91.78  77.00  30.00   32
 38  \w     27.00 107.00   1.00   14.00    --   91.78 -95.00 150.00   80
 39  \w     99.00 162.00   1.00   14.00    --   91.78  70.00 154.86   63
 40  \w     61.00  87.00   1.00   14.00    --   91.78  70.00 154.86   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0042792000
_diffrn_orient_matrix_UB_12      -0.0334427000
_diffrn_orient_matrix_UB_13      0.0327506000
_diffrn_orient_matrix_UB_21      -0.0850344000
_diffrn_orient_matrix_UB_22      0.0071784000
_diffrn_orient_matrix_UB_23      0.0067019000
_diffrn_orient_matrix_UB_31      -0.0279229000
_diffrn_orient_matrix_UB_32      -0.0269499000
_diffrn_orient_matrix_UB_33      -0.0389232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            261387
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.343
_diffrn_reflns_theta_max         67.343
_diffrn_reflns_theta_min         3.585
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             8720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         11.733
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.436
_refine_ls_abs_structure_details
;
 Flack x determined using 24512 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         64802
_refine_ls_number_restraints     581
_refine_ls_restrained_S_all      8.471
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0976
_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^)+(0.1930P)^2^+253.4320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2581
_refine_ls_wR_factor_ref         0.2636
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                59231
_reflns_number_total             64802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b11096_si_002.cif
_cod_data_source_block           wjq280a6-1
_cod_database_code               4128195
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 P16-C16B
 2.805 with sigma of 0.005
 P16-C16F
 2.805 with sigma of 0.005
 C16F-P16
 2.805 with sigma of 0.005
 C16B-P16
 2.805 with sigma of 0.005
 P16-C16A
 1.805 with sigma of 0.005
 P2-C211
 1.805 with sigma of 0.005
 P2-C216
 2.805 with sigma of 0.005
 P2-C212
 2.805 with sigma of 0.005
 C216-P2
 2.805 with sigma of 0.005
 C212-P2
 2.805 with sigma of 0.005
 C225-C226
 1.39 with sigma of 0.005
 C222-P2
 2.799 with sigma of 0.005
 C226-P2
 2.799 with sigma of 0.005
 P2-C221
 1.827 with sigma of 0.005
 C222-C221
 1.39 with sigma of 0.005
 C226-C221
 1.39 with sigma of 0.005
 C16P-C16Q
 1.39 with sigma of 0.001
 C16T-C16U
 1.39 with sigma of 0.001
 C16R-C16U
 2.78 with sigma of 0.02
 C16M-C16V = C16M-C16N = C16M-P16
 1.85 with sigma of 0.001
 C16M-C16N
 1.39 with sigma of 0.001
 C616-P6
 1.85 with sigma of 0.02
 C334-C339
 1.39 with sigma of 0.001
 C338-C339
 1.39 with sigma of 0.001
 C15A-C15F
 1.39 with sigma of 0.001
 C15A-C15B
 1.39 with sigma of 0.001
 P15-C15A
 1.818 with sigma of 0.001
 C326-C321
 1.39 with sigma of 0.001
 C322-C321
 1.39 with sigma of 0.001
 C14M-C14N
 1.39 with sigma of 0.001
 C14V-C14M
 1.39 with sigma of 0.001
 C14M-C14P
 2.78 with sigma of 0.001
 P14-C14M
 1.82 with sigma of 0.001
 C14T-C14S
 1.39 with sigma of 0.001
 C14S-C14R
 1.39 with sigma of 0.001
 C14S-C14P
 2.78 with sigma of 0.001
 C535-C538
 2.78 with sigma of 0.001
 C535-C534
 1.39 with sigma of 0.001
 C539-C538
 1.39 with sigma of 0.001
 C537-C534
 2.78 with sigma of 0.001
 C538-C537
 1.39 with sigma of 0.001
 C536-C539
 2.78 with sigma of 0.001
 C536-C535
 1.39 with sigma of 0.001
 C536-C537
 1.39 with sigma of 0.001
 C16S-C16P
 2.78 with sigma of 0.02
 C337-C334
 2.78 with sigma of 0.001
 C336-C339
 2.78 with sigma of 0.001
 C338-C335
 2.78 with sigma of 0.001
 C336-C335
 1.39 with sigma of 0.001
 C335-C334
 1.39 with sigma of 0.001
 C836-C839
 2.78 with sigma of 0.02
 C838-C835
 2.78 with sigma of 0.02
 C839-C838
 1.39 with sigma of 0.02
 C836-C835
 1.39 with sigma of 0.02
 C835-C834
 1.39 with sigma of 0.02
 C12S-C12P
 2.78 with sigma of 0.02
 C12Q-C12T
 2.78 with sigma of 0.02
 C12Q-C12P
 1.39 with sigma of 0.02
 C12S-C12T
 1.39 with sigma of 0.02
 C12T-C12U
 1.39 with sigma of 0.02
 C837-C834
 2.78 with sigma of 0.02
 C838-C837
 1.39 with sigma of 0.02
 C837-C836
 1.39 with sigma of 0.02
 C17V-C16V
 1.54 with sigma of 0.02
 C16M-C16V
 1.39 with sigma of 0.001
 C16U-C16V
 1.39 with sigma of 0.001
 C16O-C16P = C16O-C16N
 2.78 with sigma of 0.001
 C16M-C16P
 2.78 with sigma of 0.001
 C238-C235
 2.78 with sigma of 0.001
 C238-C237
 1.39 with sigma of 0.001
 C736-C739
 2.78 with sigma of 0.001
 C737-C734
 2.78 with sigma of 0.001
 C735-C738
 2.78 with sigma of 0.001
 C739-C738
 1.39 with sigma of 0.001
 C738-C737
 1.39 with sigma of 0.001
 C737-C736
 1.39 with sigma of 0.001
 C736-C735
 1.39 with sigma of 0.001
 C735-C734
 1.39 with sigma of 0.001
 C10T-C10Q
 2.78 with sigma of 0.01
 C10R-C10Q
 1.39 with sigma of 0.001
 C138-C135
 2.78 with sigma of 0.02
 C134-C137
 2.78 with sigma of 0.02
 C136-C139
 2.78 with sigma of 0.02
 C139-C138
 1.39 with sigma of 0.02
 C138-C137
 1.39 with sigma of 0.02
 C137-C136
 1.39 with sigma of 0.02
 C136-C135
 1.39 with sigma of 0.02
 C135-C134
 1.39 with sigma of 0.02
 C236-C235
 1.39 with sigma of 0.001
 C237-C236
 1.39 with sigma of 0.001
 C13S-C13P
 2.78 with sigma of 0.01
 C13P-C13Q
 1.39 with sigma of 0.001
 C13P-C13U
 1.39 with sigma of 0.001
 C13T-C13Q
 2.78 with sigma of 0.01
 C13S-C13T
 1.39 with sigma of 0.001
 C13T-C13U
 1.39 with sigma of 0.001
 C634-C637
 2.78 with sigma of 0.02
 C636-C639
 2.78 with sigma of 0.02
 C637-C636
 1.39 with sigma of 0.02
 C638-C637
 1.39 with sigma of 0.02
 C639-C638
 1.39 with sigma of 0.02
 C635-C638
 2.78 with sigma of 0.02
 C635-C634
 1.39 with sigma of 0.02
 C636-C635
 1.39 with sigma of 0.02
 C13R-C13S
 1.39 with sigma of 0.001
 C13R-C13Q
 1.39 with sigma of 0.001
 C13R-C13U
 2.78 with sigma of 0.02
 C12R-C12U
 2.78 with sigma of 0.02
 C12R-C12Q
 1.39 with sigma of 0.02
 C12R-C12S
 1.39 with sigma of 0.02
 C11Q-C11P
 1.39 with sigma of 0.02
 C11R-C11Q
 1.39 with sigma of 0.02
 C11S-C11R
 1.39 with sigma of 0.02
 C11T-C11S
 1.39 with sigma of 0.02
 C11U-C11T
 1.39 with sigma of 0.02
 C11R-C11U
 2.78 with sigma of 0.02
 C11T-C11Q
 2.78 with sigma of 0.02
 C11S-C11P
 2.78 with sigma of 0.02
 C10R-C10S
 1.39 with sigma of 0.001
 C10S-C10T
 1.39 with sigma of 0.001
 C15Q-C15P
 1.39 with sigma of 0.02
 C15R-C15Q
 1.39 with sigma of 0.02
 C15S-C15R
 1.39 with sigma of 0.02
 C15T-C15S
 1.39 with sigma of 0.02
 C15U-C15T
 1.39 with sigma of 0.02
 C15S-C15P
 2.78 with sigma of 0.02
 C15R-C15U
 2.78 with sigma of 0.02
 C237-C234
 2.78 with sigma of 0.001
 C235-C234
 1.39 with sigma of 0.001
 C239-C238
 1.39 with sigma of 0.001
 C231-C234
 2.78 with sigma of 0.001
 C232-C231
 1.39 with sigma of 0.001
 C240-C231
 1.39 with sigma of 0.001
 C236-C239
 2.78 with sigma of 0.001
 C10R-C10U
 2.78 with sigma of 0.01
 C10Q-C10P
 1.39 with sigma of 0.001
 C10U-C10T
 1.39 with sigma of 0.001
 C10S-C10P
 2.78 with sigma of 0.01
 C10P-C10S
 2.78 with sigma of 0.01
 C10O-C11V
 4.32 with sigma of 0.02
 C11V-C10V
 1.54 with sigma of 0.02
 C11O-C10V
 4.32 with sigma of 0.02
 C436-C439
 2.78 with sigma of 0.02
 C437-C434
 2.78 with sigma of 0.02
 C438-C435
 2.78 with sigma of 0.02
 C435-C434
 1.39 with sigma of 0.02
 C436-C435
 1.39 with sigma of 0.02
 C437-C436
 1.39 with sigma of 0.02
 C438-C437
 1.39 with sigma of 0.02
 C439-C438
 1.39 with sigma of 0.02
 C10V-C10U = C10V-C10M = C10V-C11V
 1.54 with sigma of 0.02
 C16N-P16 \\sim P16-C16V
 with sigma of 0.02
 C611-P6 \\sim P6-C615
 with sigma of 0.02
 C11N-P11 \\sim P11-C11V
 with sigma of 0.02
 C14V-P14 \\sim P14-C14N
 with sigma of 0.02
 C15N-P15 \\sim P15-C15V
 with sigma of 0.02
 C13V-P13 \\sim P13-C13N
 with sigma of 0.02
 C140-C231 \\sim C231-C239
 with sigma of 0.02
 C231-C140 \\sim C140-C239
 with sigma of 0.02
 C139-C240 \\sim C240-C131
 with sigma of 0.02
 C10V-P10 \\sim P10-C10N
 with sigma of 0.02
3. Restrained planarity
 P6, C616, C615, C614, C613, C612, C611
 with sigma of 0.1
 C14Q, C14V, C14M, C14N, C14O, C14P, C14U, C14R, C14S, C14T
 with sigma of 0.1
 P11, C11V, C11P, C11U, C11M, C11N, C11Q, C11T, C11O, C11R, C11S
 with sigma of 0.1
 C337, C336, C335, C334, C339, C338, C340, C331, C332, C333
 with sigma of 0.1
 C137, C136, C135, C134, C139, C138, C133, C132, C131, C140
 with sigma of 0.1
 C634, C638, C635, H635, C639, C636, H636, C637, H637, C633, C632, C631, C640
 with sigma of 0.1
 C17U, C17P, C17Q, C17R, C17S, C17T, C17V, C17M, C17N, C17O
 with sigma of 0.1
 C17U, C17P, C17Q, C17R, C17T, C17S, C17V, C17M, C17N, C17O
 with sigma of 0.1
 C13S, C13R, C13V, C13U, C13P, C13O, C13N, C13M, C13T, C13Q
 with sigma of 0.1
 C13N, C13M, C13V, C13U, C13P, C13O, C13Q, C13R, C13S, C13T
 with sigma of 0.1
 C12S, C12R, C12Q, C12T, C12U, C12P, C12O, C12N, C12M, C12V
 with sigma of 0.1
 C17O, C17V, C16V, C16O
 with sigma of 0.1
 C233, C240, C140, C133
 with sigma of 0.1
 C10P, C10U, C10T, C10S, C10R, C10Q, C10V, C10M, C10N, C10O
 with sigma of 0.1
 C10U, C10P, C10R, C10Q, C10S, C10T, C10O, C10M, C10N, C10V
 with sigma of 0.1
 C10O, C10V, C11V, C11O
 with sigma of 0.1
 C11O, C11V, C10V, C10O
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C16A \\sim C16F \\sim C16E \\sim C16D \\sim C16C \\sim C16B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C411 \\sim C412 \\sim C413 \\sim C414 \\sim C415 \\sim C416: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C616 \\sim C615 \\sim C614 \\sim C613 \\sim C612 \\sim C611: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C11V \\sim C11P \\sim C11U \\sim C11M \\sim C11N \\sim C11Q \\sim C11T \\sim
C11O \\sim C11R \\sim C11S: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C11G \\sim C11K \\sim C11L \\sim C11I \\sim C11H \\sim C11J: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C11A \\sim C11F \\sim C11E \\sim C11D \\sim C11C \\sim C11B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C711 \\sim C713 \\sim C712 \\sim C715 \\sim C714 \\sim C716: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C16G \\sim C16H \\sim C16I \\sim C16J \\sim C16K \\sim C16L: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C736 \\sim C738 \\sim C737 \\sim C731 \\sim C732 \\sim C733 \\sim C734 \\sim
C739 \\sim C740 \\sim C735: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C12A \\sim C12B \\sim C12D \\sim C12E \\sim C12C \\sim C12F: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C14L \\sim C14K \\sim C14J \\sim C14I \\sim C14H \\sim C14G: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C721 \\sim C726 \\sim C725 \\sim C724 \\sim C723 \\sim C722: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C13G \\sim C13H \\sim C13I \\sim C13J \\sim C13K \\sim C13L: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C316 \\sim C311 \\sim C312 \\sim C313 \\sim C314 \\sim C315: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C15A \\sim C15B \\sim C15C \\sim C15D \\sim C15E \\sim C15F: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C625 \\sim C626 \\sim C621 \\sim C622 \\sim C623 \\sim C624: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C321 \\sim C326 \\sim C325 \\sim C324 \\sim C323 \\sim C322: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C112 \\sim C111 \\sim C116 \\sim C113 \\sim C115 \\sim C114: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C15G \\sim C15H \\sim C15I \\sim C15J \\sim C15K \\sim C15L: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C14Q \\sim C14V \\sim C14M \\sim C14N \\sim C14O \\sim C14P \\sim C14U \\sim
C14R \\sim C14S \\sim C14T: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C13B \\sim C17L \\sim C17G \\sim C17K \\sim C17I \\sim C17J \\sim C17H: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C531 \\sim C532 \\sim C539 \\sim C540 \\sim C533 \\sim C534: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C840 \\sim C831 \\sim C839 \\sim C832 \\sim C833 \\sim C834: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C421 \\sim C426 \\sim C425 \\sim C424 \\sim C423 \\sim C422: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C539 \\sim C537 \\sim C536 \\sim C538 \\sim C534 \\sim C535: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C10G \\sim C10L \\sim C10K \\sim C10J \\sim C10I \\sim C10H: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C16Q \\sim C16R \\sim C16S \\sim C16T \\sim C16M \\sim C16V \\sim C16U \\sim
C16P \\sim C16O \\sim C16N: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C17F \\sim C17E \\sim C17B \\sim C17A \\sim C17D \\sim C17C: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C339 \\sim C340 \\sim C332 \\sim C331 \\sim C334 \\sim C333 \\sim C432 \\sim
C431 \\sim C440 \\sim C439 \\sim C434 \\sim C433 \\sim C438 \\sim C436 \\sim
C338 \\sim C435 \\sim C336 \\sim C337 \\sim C437 \\sim C335: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C339 \\sim C340 \\sim C332 \\sim C331 \\sim C334 \\sim C333 \\sim C336 \\sim
C337 \\sim C335: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
C339 \\sim C334 \\sim C338 \\sim C336 \\sim C337 \\sim C335: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C521 \\sim C526 \\sim C525 \\sim C524 \\sim C523 \\sim C522: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C12G \\sim C12L \\sim C12K \\sim C12J \\sim C12I \\sim C12H: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C14A \\sim C14F \\sim C14E \\sim C14D \\sim C14C \\sim C14B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C13A \\sim C13F \\sim C13E \\sim C13D \\sim C13C \\sim C13B: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C512 \\sim C511 \\sim C516 \\sim C515 \\sim C514 \\sim C513: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C15T \\sim C15R \\sim C15S \\sim C15Q \\sim C15P \\sim C15U: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C15M \\sim C15N \\sim C15O \\sim C15P \\sim C15U \\sim C15V: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C132 \\sim C133 \\sim C134 \\sim C139 \\sim C140 \\sim C131: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C634 \\sim C638 \\sim C635 \\sim C639 \\sim C636 \\sim C637: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C12M \\sim C13S \\sim C13R \\sim C13V \\sim C13U \\sim C13P \\sim C13O \\sim
C13N \\sim C13M \\sim C13T \\sim C12U \\sim C12V \\sim C12S \\sim C12O \\sim
C12R \\sim C12T \\sim C12P \\sim C12N \\sim C13Q \\sim C12Q: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C235 \\sim C238 \\sim C237 \\sim C236 \\sim C231 \\sim C240 \\sim C239 \\sim
C234 \\sim C233 \\sim C232: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C10V \\sim C10P \\sim C10O \\sim C10N \\sim C10M \\sim C10S \\sim C10T \\sim
C10Q \\sim C10R: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Aromatic/amide H refined with riding coordinates:
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C15B(H15B),
 C15C(H15C), C15D(H15D), C15E(H15E), C15F(H15F), C15H(H15H), C15I(H15I),
 C15J(H15J), C15K(H15K), C15L(H15L), C326(H326), C325(H325), C324(H324),
 C323(H323), C322(H322), C112(H112), C116(H116), C10O(H10O), C10N(H10N),
 C17N(H17N), C10F(H10F), C10E(H10E), C10D(H10D), C10C(H10C), C10B(H10B),
 C14F(H14F), C14E(H14E), C14D(H14D), C14C(H14C), C14B(H14B), C426(H426),
 C425(H425), C424(H424), C423(H423), C422(H422), C11K(H11K), C13F(H13F),
 C13E(H13E), C13D(H13D), C13C(H13C), C13B(H13B), C11F(H11F), C11E(H11E),
 C11D(H11D), C11C(H11C), C11B(H11B), C10L(H10L), C10K(H10K), C10J(H10J),
 C10I(H10I), C10H(H10H), C316(H316), C312(H312), C313(H313), C314(H314),
 C315(H315), C512(H512), C516(H516), C515(H515), C514(H514), C513(H513),
 C532(H532), C11N(H11N), C632(H632), C726(H726), C725(H725), C724(H724),
 C723(H723), C722(H722), C713(H713), C12L(H12L), C12K(H12K), C12J(H12J),
 C12I(H12I), C12H(H12H), C712(H712), C832(H832), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), C11L(H11L), C11I(H11I), C12B(H12B),
 C736(H736), C825(H825), C13S(H13S), C715(H715), C17L(H17L), C17K(H17K),
 C17J(H17J), C17I(H17I), C17H(H17H), C10S(H10S), C13R(H13R), C13O(H13O),
 C13N(H13N), C332(H332), C10T(H10T), C13T(H13T), C11H(H11H), C11Q(H11Q),
 C11J(H11J), C738(H738), C138(H138), C714(H714), C135(H135), C11T(H11T),
 C11O(H11O), C113(H113), C826(H826), C533(H533), C10Q(H10Q), C737(H737),
 C12D(H12D), C537(H537), C837(H837), C526(H526), C525(H525), C524(H524),
 C523(H523), C522(H522), C14Q(H14Q), C12E(H12E), C536(H536), C732(H732),
 C733(H733), C638(H638), C12C(H12C), C635(H635), C838(H838), C633(H633),
 C13H(H13H), C13I(H13I), C13J(H13J), C13K(H13K), C13L(H13L), C14N(H14N),
 C14O(H14O), C716(H716), C14R(H14R), C538(H538), C12F(H12F), C833(H833),
 C115(H115), C15T(H15T), C815(H815), C814(H814), C132(H132), C133(H133),
 C813(H813), C17F(H17F), C17E(H17E), C17B(H17B), C823(H823), C412(H412),
 C413(H413), C414(H414), C415(H415), C416(H416), C136(H136), C835(H835),
 C816(H816), C114(H114), C636(H636), C822(H822), C824(H824), C235(H235),
 C238(H238), C237(H237), C625(H625), C626(H626), C622(H622), C623(H623),
 C624(H624), C236(H236), C812(H812), C14S(H14S), C535(H535), C12S(H12S),
 C15R(H15R), C12O(H12O), C17S(H17S), C12R(H12R), C17Q(H17Q), C15S(H15S),
 C11R(H11R), C12T(H12T), C14L(H14L), C14K(H14K), C14J(H14J), C14I(H14I),
 C14H(H14H), C735(H735), C333(H333), C17R(H17R), C17D(H17D), C15Q(H15Q),
 C836(H836), C17O(H17O), C432(H432), C433(H433), C17T(H17T), C12N(H12N),
 C13Q(H13Q), C11S(H11S), C12Q(H12Q), C10R(H10R), C137(H137), C637(H637),
 C16H(H16H), C16I(H16I), C16J(H16J), C16K(H16K), C16L(H16L), C16Q(H16Q),
 C16R(H16R), C16S(H16S), C16T(H16T), C15N(H15N), C15O(H15O), C16O(H16O),
 C16N(H16N), C16F(H16F), C16E(H16E), C16D(H16D), C16C(H16C), C16B(H16B),
 C17C(H17C), C233(H233), C232(H232), C222(H222), C223(H223), C224(H224),
 C225(H225), C226(H226), C615(H615), C614(H614), C613(H613), C612(H612),
 C611(H611), C438(H438), C436(H436), C338(H338), C435(H435), C336(H336),
 C337(H337), C437(H437), C335(H335), C14T(H14T)
5.b Fitted hexagon refined as free rotating group:
 C211(C212,C213,C214,C215,C216), C15A(C15B,C15C,C15D,C15E,C15F), C15G(C15H,
 C15I,C15J,C15K,C15L), C321(C326,C325,C324,C323,C322), C10V(C10U,C10P,C10O,C10N,
 C10M), C10A(C10F,C10E,C10D,C10C,C10B), C14A(C14F,C14E,C14D,C14C,C14B),
 C421(C426,C425,C424,C423,C422), C13A(C13F,C13E,C13D,C13C,C13B), C11A(C11F,C11E,
 C11D,C11C,C11B), C10G(C10L,C10K,C10J,C10I,C10H), C316(C311,C312,C313,C314,
 C315), C512(C511,C516,C515,C514,C513), C721(C726,C725,C724,C723,C722),
 C12G(C12L,C12K,C12J,C12I,C12H), C121(C122,C123,C124,C125,C126), C17G(C17L,C17K,
 C17J,C17I,C17H), C13V(C13U,C13P,C13O,C13N,C13M), C521(C526,C525,C524,C523,
 C522), C731(C732,C733,C734,C739,C740), C13G(C13H,C13I,C13J,C13K,C13L),
 C14V(C14M,C14N,C14O,C14P,C14U), C132(C133,C134,C139,C140,C131), C411(C412,C413,
 C414,C415,C416), C625(C626,C621,C622,C623,C624), C14L(C14K,C14J,C14I,C14H,
 C14G), C432(C431,C440,C439,C434,C433), C16G(C16H,C16I,C16J,C16K,C16L),
 C15M(C15N,C15O,C15P,C15U,C15V), C16M(C16V,C16U,C16P,C16O,C16N), C16A(C16F,C16E,
 C16D,C16C,C16B), C231(C240,C239,C234,C233,C232), C221(C222,C223,C224,C225,
 C226), C616(C615,C614,C613,C612,C611)
;
_shelx_shelxl_version_number     2014/7
_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 2.813
_oxdiff_exptl_absorpt_empirical_full_min 0.605