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_4128193
_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         'C185 H132 Au10 F3 P8'
_chemical_formula_sum            'C191 H132 Au10 F12 O6 P8'
_chemical_formula_weight         4968.38
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   19.4670(3)
_cell_length_b                   19.4670(3)
_cell_length_c                   92.8172(14)
_cell_measurement_reflns_used    29346
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      60.3040
_cell_measurement_theta_min      3.8470
_cell_volume                     30461.9(8)
_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 10.4273
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -89.00 -25.00   0.80    4.50    --  -40.81 -73.00 -27.00   80
  2  \w   -108.00 -68.00   0.80    4.50    --  -40.81-140.00  96.00   50
  3  \w     24.00 110.40   0.80   20.00    --   89.35-125.00 120.00  108
  4  \w     14.00 120.40   0.80   20.00    --   89.35 -77.00 120.00  133
  5  \w     96.00 140.00   0.80   20.00    --   89.35 125.00 -60.00   55
  6  \w    -66.00   1.20   0.80    4.50    --  -41.06  57.00-180.00   84
  7  \w    -97.00 -14.60   0.80    4.50    --  -41.06 -57.00  30.00  103
  8  \w    -50.00 -22.00   0.80    4.50    --  -41.06 -38.00-180.00   35
  9  \w     34.00  72.40   0.80    4.50    --   41.06-125.00 -90.00   48
 10  \w     68.00 107.20   0.80   20.00    --   88.73 -95.00-120.00   49
 11  \w     95.00 122.20   0.80   20.00    --   88.73 125.00 120.00   34
 12  \w     61.00 140.20   0.80   20.00    --   88.73  61.00 -90.00   99
 13  \w     69.00 101.00   0.80   20.00    --   88.73-125.00  30.00   40
 14  \w     26.00  53.20   0.80   20.00    --   88.73 -95.00-120.00   34
 15  \w     96.00 132.00   0.80   20.00    --   88.73 125.00 -30.00   45
 16  \w    129.00 161.00   0.80   20.00    --   88.73 125.00 150.00   40
 17  \w     27.00  54.20   0.80   20.00    --   88.73-125.00 150.00   34
 18  \w     92.00 106.40   0.80   20.00    --   88.73-125.00 150.00   18
;
_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      -0.0533774000
_diffrn_orient_matrix_UB_12      0.0122683000
_diffrn_orient_matrix_UB_13      0.0107228000
_diffrn_orient_matrix_UB_21      0.0740901000
_diffrn_orient_matrix_UB_22      0.0621774000
_diffrn_orient_matrix_UB_23      0.0081502000
_diffrn_orient_matrix_UB_31      0.0031906000
_diffrn_orient_matrix_UB_32      0.0657116000
_diffrn_orient_matrix_UB_33      -0.0097056000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_limit_l_min       -105
_diffrn_reflns_number            158112
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        60.994
_diffrn_reflns_theta_max         60.994
_diffrn_reflns_theta_min         3.541
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.282
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24784
_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    1.625
_exptl_crystal_description       plate
_exptl_crystal_F_000             14064
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.752
_refine_diff_density_min         -3.459
_refine_diff_density_rms         0.314
_refine_ls_abs_structure_details
;
 Flack x determined using 8721 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         30549
_refine_ls_number_restraints     436
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+2415.3921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2514
_refine_ls_wR_factor_ref         0.2564
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                26574
_reflns_number_total             30549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b11096_si_005.cif
_cod_data_source_block           wjq277b5-i
_cod_original_cell_volume        30461.9(10)
_cod_database_code               4128193
_reflns_odcompleteness_completeness 97.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C9-C6
 1.5 with sigma of 0.02
 C9-C7
 2.5 with sigma of 0.02
 C9-C5
 2.5 with sigma of 0.02
 F2-C9
 1.35 with sigma of 0.02
 F3-C9
 1.35 with sigma of 0.02
 C9-F1
 1.35 with sigma of 0.02
 F2-F1
 2.2 with sigma of 0.02
 F2-F3
 2.2 with sigma of 0.02
 F1-F3
 2.2 with sigma of 0.02
 F1-C6
 2.35 with sigma of 0.02
 F2-C6
 2.35 with sigma of 0.02
 F3-C6
 2.35 with sigma of 0.02
 C421-P4
 1.82 with sigma of 0.02
 C537-C534
 2.78 with sigma of 0.02
 C535-C538
 2.78 with sigma of 0.02
 C539-C538
 1.39 with sigma of 0.02
 C535-C534
 1.39 with sigma of 0.02
 C237-C234
 2.78 with sigma of 0.02
 C238-C239
 1.39 with sigma of 0.02
 C737-C736
 1.39 with sigma of 0.001
 C736-C735
 1.39 with sigma of 0.001
 C835-C838
 2.78 with sigma of 0.001
 C838-C837
 1.39 with sigma of 0.001
 C837-C836
 1.39 with sigma of 0.001
 C836-C835
 1.39 with sigma of 0.001
 C836-C839
 2.78 with sigma of 0.001
 C837-C834
 2.78 with sigma of 0.001
 C838-C839
 1.39 with sigma of 0.001
 C834-C835
 1.39 with sigma of 0.001
 C437-C434
 2.78 with sigma of 0.02
 C438-C435
 2.78 with sigma of 0.02
 C439-C438
 1.39 with sigma of 0.02
 C438-C437
 1.39 with sigma of 0.02
 C435-C434
 1.39 with sigma of 0.02
 C635-C638
 2.78 with sigma of 0.02
 C637-C634
 2.78 with sigma of 0.02
 C635-C634
 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
 C135-C138
 2.78 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
 C137-C134
 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
 C135-C134
 1.39 with sigma of 0.02
 C339-C338
 1.39 with sigma of 0.02
 C335-C338
 2.78 with sigma of 0.02
 C335-C334
 1.39 with sigma of 0.02
 C636-C639
 2.78 with sigma of 0.02
 C636-C635
 1.39 with sigma of 0.02
 C637-C636
 1.39 with sigma of 0.02
 C536-C539
 2.78 with sigma of 0.02
 C535-C536
 1.39 with sigma of 0.02
 C537-C536
 1.39 with sigma of 0.02
 C734-C737
 2.78 with sigma of 0.02
 C735-C738
 2.78 with sigma of 0.02
 C737-C734
 2.78 with sigma of 0.001
 C736-C739
 2.78 with sigma of 0.001
 C738-C735
 2.78 with sigma of 0.001
 C737-C738
 1.39 with sigma of 0.001
 C734-C735
 1.39 with sigma of 0.001
 C739-C738
 1.39 with sigma of 0.001
 C840-C740
 1.58 with sigma of 0.02
 C336-C335
 1.39 with sigma of 0.02
 C338-C337
 1.39 with sigma of 0.02
 C337-C336
 1.39 with sigma of 0.02
 C338-C335
 2.78 with sigma of 0.02
 C337-C334
 2.78 with sigma of 0.02
 C336-C339
 2.78 with sigma of 0.02
 C235-C238
 2.78 with sigma of 0.02
 C237-C236
 1.39 with sigma of 0.02
 C236-C235
 1.39 with sigma of 0.02
 C235-C234
 1.39 with sigma of 0.02
 C239-C238
 1.39 with sigma of 0.02
 C238-C237
 1.39 with sigma of 0.02
 C238-C235
 2.78 with sigma of 0.02
 C236-C239
 2.78 with sigma of 0.02
 C234-C237
 2.78 with sigma of 0.02
 C436-C439
 2.78 with sigma of 0.02
 C437-C436
 1.39 with sigma of 0.02
 C436-C435
 1.39 with sigma of 0.02
3. Restrained planarity
 C311, C312, C313, C314, C315, C316
 with sigma of 0.1
 C521, C526, C525, C524, C523, C522
 with sigma of 0.1
 C3, C4, C5, C6, C7
 with sigma of 0.1
 C3, C4, C5, C6, C7, C8
 with sigma of 0.1
 C811, C815, C814, C813, C812
 with sigma of 0.1
 C131, C132, C133, C134, C135, C136, C137, C138, C139, C140
 with sigma of 0.1
 C636, C637, C635, C634, C633, C632, C631, C640, C639, C638
 with sigma of 0.1
 C631, C632, C633, C634, C639, C640, C635, C636, C637, C638
 with sigma of 0.1
 C640, C631, C632, C633, C634, C639, C638, C637, C636, C635
 with sigma of 0.1
 C536, C537, C538, C535, C534, C539, C533, C540, C531, C532
 with sigma of 0.1
 C539, C538, C537, C536, C535, C534, C540, C531, C532, C533
 with sigma of 0.1
 C334, C339, C338, C337, C336, C335, C340, C331, C332, C333
 with sigma of 0.1
 C239, C234, C233, C232, C231, C240, C235, C236, C237, C238
 with sigma of 0.1
 C436, C437, C438, C439, C434, C435, C433, C440, C431, C432
 with sigma of 0.1
 C335, C336, C337, C338, C339, C334, C340, C331, C332, C333
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
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
C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim C121: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C823 \\sim C822 \\sim C821 \\sim C826 \\sim C825 \\sim C824: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C2 \\sim C1 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
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
C111 \\sim C116 \\sim C115 \\sim C114 \\sim C113 \\sim C112: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C526 \\sim C525 \\sim C524 \\sim C523 \\sim C522 \\sim C521: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C325 \\sim C324 \\sim C323 \\sim C322 \\sim C321 \\sim C326: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C516 \\sim C515 \\sim C514 \\sim C513 \\sim C512 \\sim C511: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C9 \\sim C6 \\sim C5 \\sim C4 \\sim C3 \\sim C8 \\sim C7 \\sim C2 \\sim C1:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C511 \\sim C512 \\sim C513 \\sim C514 \\sim C515 \\sim C516: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C721 \\sim C722 \\sim C723 \\sim C724 \\sim C725 \\sim C726: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
F3 \\sim C9 \\sim F1 \\sim F2: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C821 \\sim P8 \\sim C826 \\sim C825 \\sim C824 \\sim C823 \\sim C822 \\sim C811
\\sim C816 \\sim C815 \\sim C814 \\sim C813 \\sim C812: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C715 \\sim C714 \\sim C713 \\sim C711 \\sim C716 \\sim C712: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C711 \\sim C716 \\sim C715 \\sim C714 \\sim C713 \\sim C712: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226 \\sim C221: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C422 \\sim C423 \\sim C424 \\sim C425 \\sim C426 \\sim C421: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C411 \\sim C416 \\sim C415 \\sim C414 \\sim C413 \\sim C412: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C614 \\sim C613 \\sim C612 \\sim C611 \\sim C616 \\sim C615: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
P4 \\sim C411 \\sim C416 \\sim C415 \\sim C414 \\sim C413 \\sim C412: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C9 \\sim F2 \\sim F1
\\sim F3 \\sim C7 \\sim C8 \\sim Au9: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
P3 \\sim C312 \\sim C311 \\sim C315 \\sim C316 \\sim C314 \\sim C313: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C425 \\sim C424 \\sim C423 \\sim C422 \\sim C421 \\sim C426: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
P1 \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
P6 \\sim C611 \\sim C616 \\sim C615 \\sim C614 \\sim C613 \\sim C612 \\sim C621
\\sim C622 \\sim C623 \\sim C624 \\sim C625 \\sim C626: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
C839 \\sim C840 \\sim C831 \\sim C832 \\sim C833 \\sim C834 \\sim C835 \\sim
C836 \\sim C837 \\sim C838: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C140 \\sim C139 \\sim C134 \\sim C133 \\sim C132 \\sim C131 \\sim C135 \\sim
C138 \\sim C137 \\sim C136: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
P1 \\sim C131 \\sim C132 \\sim C133 \\sim C134 \\sim C139 \\sim C140 \\sim C138
\\sim C137 \\sim C136 \\sim C135: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C633 \\sim C634 \\sim C635 \\sim C636 \\sim C637 \\sim C638 \\sim C639 \\sim
C640 \\sim C631 \\sim C632: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C539 \\sim C534 \\sim C535 \\sim C536 \\sim C537 \\sim C538 \\sim C540 \\sim
C531 \\sim C532 \\sim C533: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C735 \\sim C736 \\sim C737 \\sim C738 \\sim C739 \\sim C734 \\sim C733 \\sim
C732 \\sim C731 \\sim C740: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C331 \\sim C340 \\sim C339 \\sim C334 \\sim C333 \\sim C332 \\sim C338 \\sim
C337 \\sim C336 \\sim C335: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C239 \\sim C240 \\sim C231 \\sim C232 \\sim C233 \\sim C234 \\sim C235 \\sim
C236 \\sim C237 \\sim C238: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C437 \\sim C436 \\sim C435 \\sim C434 \\sim C439 \\sim C438 \\sim C440 \\sim
C431 \\sim C432 \\sim C433: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
P3 \\sim C321 \\sim C322 \\sim C323 \\sim C324 \\sim C325 \\sim C326 \\sim C339
\\sim C336 \\sim C335 \\sim C337 \\sim C338 \\sim C334 \\sim C333 \\sim C332
\\sim C340 \\sim C331 \\sim C435 \\sim C437 \\sim C436 \\sim C434 \\sim C438
\\sim C439 \\sim C433 \\sim C432 \\sim C431 \\sim C440 \\sim C421 \\sim C422
\\sim C423 \\sim C424 \\sim C425 \\sim C426 \\sim C411 \\sim C416 \\sim P4
\\sim C412 \\sim C413 \\sim C414 \\sim C415: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C440 \\sim C431 \\sim C432 \\sim C433 \\sim C434 \\sim C439 \\sim C438 \\sim
C436 \\sim C435 \\sim C437 \\sim C340 \\sim C339 \\sim C338 \\sim C337 \\sim
C336 \\sim C335 \\sim C334 \\sim C333 \\sim C332 \\sim C331: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C633(H633), C632(H632), C332(H332), C333(H333), C822(H822), C823(H823),
 C824(H824), C825(H825), C826(H826), C412(H412), C413(H413), C414(H414),
 C415(H415), C416(H416), C832(H832), C833(H833), C726(H726), C725(H725),
 C724(H724), C723(H723), C722(H722), C638(H638), C637(H637), C636(H636),
 C635(H635), C433(H433), C432(H432), C516(H516), C515(H515), C514(H514),
 C513(H513), C512(H512), C835(H835), C836(H836), C837(H837), C838(H838),
 C126(H126), C125(H125), C124(H124), C123(H123), C122(H122), C312(H312),
 C313(H313), C314(H314), C315(H315), C316(H316), C738(H738), C733(H733),
 C732(H732), C526(H526), C525(H525), C524(H524), C523(H523), C522(H522),
 C226(H226), C225(H225), C224(H224), C223(H223), C222(H222), C737(H737),
 C336(H336), C736(H736), C338(H338), C335(H335), C438(H438), C435(H435),
 C132(H132), C133(H133), C437(H437), C322(H322), C323(H323), C324(H324),
 C325(H325), C326(H326), C626(H626), C625(H625), C624(H624), C623(H623),
 C622(H622), C138(H138), C715(H715), C716(H716), C712(H712), C713(H713),
 C714(H714), C337(H337), C137(H137), C135(H135), C232(H232), C233(H233),
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C538(H538),
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C537(H537),
 C535(H535), C616(H616), C615(H615), C614(H614), C613(H613), C612(H612),
 C735(H735), C536(H536), C238(H238), C237(H237), C236(H236), C235(H235),
 C136(H136), C436(H436), C532(H532), C533(H533), C4(H4), C5(H5), C7(H7), C8(H8),
  C816(H816), C815(H815), C814(H814), C813(H813), C812(H812), C422(H422),
 C423(H423), C424(H424), C425(H425), C426(H426)
5.b Fitted hexagon refined as free rotating group:
 C631(C640,C639,C634,C633,C632), C331(C332,C333,C334,C339,C340), C821(C822,
 C823,C824,C825,C826), C411(C412,C413,C414,C415,C416), C831(C832,C833,C834,C839,
 C840), C721(C726,C725,C724,C723,C722), C440(C439,C434,C433,C432,C431),
 C511(C516,C515,C514,C513,C512), C121(C126,C125,C124,C123,C122), C311(C312,C313,
 C314,C315,C316), C739(C734,C733,C732,C731,C740), C521(C526,C525,C524,C523,
 C522), C221(C226,C225,C224,C223,C222), C131(C132,C133,C134,C139,C140),
 C322(C323,C324,C325,C326,C321), C626(C625,C624,C623,C622,C621), C715(C716,C711,
 C712,C713,C714), C240(C231,C232,C233,C234,C239), C111(C112,C113,C114,C115,
 C116), C211(C212,C213,C214,C215,C216), C611(C616,C615,C614,C613,C612),
 C534(C539,C540,C531,C532,C533), C3(C4,C5,C6,C7,C8), C811(C816,C815,C814,C813,
 C812), C421(C422,C423,C424,C425,C426)
;
_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 2.099
_oxdiff_exptl_absorpt_empirical_full_min 0.447