Chalcogens-Induced Ag<sub>6</sub>Z<sub>4</sub>@Ag<sub>36</sub> (Z = S or Se) Core-Shell Nanoclusters: Enlarged Tetrahedral Core and Homochiral Crystallization.
Wang, Zhi; Liu, Jia-Wei; Su, Hai-Feng; Zhao, Quan-Qin; Kurmoo, Mohamedally; Wang, Xing-Po; Tung, Chen-Ho; Sun, Di; Zheng, Lan-Sun; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b09460

data_4127294
_publ_section_title
;
 Chalcogens-Induced Ag<sub>6</sub>Z<sub>4</sub>@Ag<sub>36</sub> (Z = S or
 Se) Core-Shell Nanoclusters: Enlarged Tetrahedral Core and Homochiral
 Crystallization.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b09460
_journal_year                    2019
_chemical_formula_moiety         'C252 H312 Ag42 F18 O24 S24 Se4'
_chemical_formula_sum            'C252 H312 Ag42 F18 O24 S24 Se4'
_chemical_formula_weight         9682.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.1298(6)
_cell_length_b                   35.2224(4)
_cell_length_c                   33.9869(4)
_cell_measurement_reflns_used    31138
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9170
_cell_measurement_theta_min      2.7710
_cell_volume                     37265.5(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.992
_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    -53.00  11.00   1.00    1.50    --  -48.45  61.00-104.00   64
  2  \w    -94.00 -14.00   1.00   13.00    --  -86.25  61.00-104.00   80
  3  \w   -134.00 -92.00   1.00   13.00    --  -86.25 -59.00 -71.00   42
  4  \w   -116.00 -73.00   1.00    1.50    --  -48.45-125.00-150.00   43
  5  \w   -119.00 -70.00   1.00    1.50    --  -48.45-125.00-180.00   49
  6  \w     36.00 109.00   1.00   13.00    --  107.75 -99.00  90.00   73
  7  \w     93.00 167.00   1.00   13.00    --  107.75  57.00-150.00   74
  8  \w    111.00 161.00   1.00   13.00    --  107.75 127.00 130.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0352592000
_diffrn_orient_matrix_UB_12      0.0306368000
_diffrn_orient_matrix_UB_13      -0.0018516000
_diffrn_orient_matrix_UB_21      0.0034466000
_diffrn_orient_matrix_UB_22      -0.0006609000
_diffrn_orient_matrix_UB_23      0.0452165000
_diffrn_orient_matrix_UB_31      0.0345294000
_diffrn_orient_matrix_UB_32      -0.0312139000
_diffrn_orient_matrix_UB_33      -0.0027545000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            121528
_diffrn_reflns_point_group_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         2.826
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             18688
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.862
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details
;
 Flack x determined using 16904 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.153(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1549
_refine_ls_number_reflns         62400
_refine_ls_number_restraints     626
_refine_ls_restrained_S_all      6.765
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0947
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1520P)^2^+282.8077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2711
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.876
_reflns_number_gt                47338
_reflns_number_total             62400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b09460_si_002.cif
_cod_data_source_block           Ag42bAAAA
_cod_database_code               4127294
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         CSAgSe
_diffrn_oxdiff_ac3_digest_frames
;
011b48d6c77a5583a80cb7dfecc2a43962004758ca9
;
_diffrn_oxdiff_ac3_digest_hkl
;
01e1edcca56712d37b0100861754f038cd2c6e
;
_reflns_odcompleteness_completeness 99.14
_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 distances
 C222-C221
 1.55 with sigma of 0.001
 C192-C194
 1.55 with sigma of 0.001
 C192-C191
 1.55 with sigma of 0.001
 C192-C193
 1.55 with sigma of 0.001
 C192-C195
 1.55 with sigma of 0.001
 C234-C233
 1.55 with sigma of 0.001
 C233-C235
 2.35 with sigma of 0.001
 C193-C194
 2.35 with sigma of 0.001
 C194-C191
 2.35 with sigma of 0.001
 C193-C191
 2.35 with sigma of 0.001
 C193-C195
 2.35 with sigma of 0.001
 C191-C195
 2.35 with sigma of 0.001
 C194-C195
 2.35 with sigma of 0.001
 C154-C151
 2.35 with sigma of 0.001
 C154-C153
 2.35 with sigma of 0.001
 C153-C151
 2.35 with sigma of 0.001
 C154-C155
 2.35 with sigma of 0.001
 C153-C155
 2.35 with sigma of 0.001
 C151-C155
 2.35 with sigma of 0.001
 C152-C154
 1.55 with sigma of 0.001
 C152-C153
 1.55 with sigma of 0.001
 C152-C151
 1.55 with sigma of 0.001
 C122-C124
 1.55 with sigma of 0.001
 C122-C121
 1.55 with sigma of 0.001
 C124-C121
 2.35 with sigma of 0.001
 C124-C126
 2.35 with sigma of 0.001
 C121-C126
 2.35 with sigma of 0.001
 C131-C135
 2.35 with sigma of 0.001
 C132-C135
 1.55 with sigma of 0.001
 C132-C131
 1.55 with sigma of 0.001
 C173-C174
 1.55 with sigma of 0.001
 C75-C72
 1.55 with sigma of 0.001
 C72-C74
 1.55 with sigma of 0.001
 C72-C71
 1.55 with sigma of 0.001
 C71-C74
 2.35 with sigma of 0.001
 C71-C75
 2.35 with sigma of 0.001
 C74-C75
 2.35 with sigma of 0.001
 C92-C93
 1.55 with sigma of 0.001
 C92-C94
 1.55 with sigma of 0.001
 C115-C112
 1.55 with sigma of 0.001
 C114-C112
 1.55 with sigma of 0.001
 C112-C113
 1.55 with sigma of 0.001
 C112-C111
 1.55 with sigma of 0.001
 C115-C114
 2.35 with sigma of 0.001
 C115-C111
 2.35 with sigma of 0.001
 C115-C113
 2.35 with sigma of 0.001
 C114-C113
 2.35 with sigma of 0.001
 C113-C111
 2.35 with sigma of 0.001
 C93-C94
 2.35 with sigma of 0.001
 C111-C114
 2.35 with sigma of 0.001
 C65-C61
 1.55 with sigma of 0.001
 C61-C62
 1.55 with sigma of 0.001
 C62-C65
 2.35 with sigma of 0.001
 C92-C95
 1.55 with sigma of 0.001
 C95-C94
 2.35 with sigma of 0.001
 C95-C93
 2.35 with sigma of 0.001
 C17-C11
 1.55 with sigma of 0.001
 C44-C41
 2.35 with sigma of 0.001
 C41-C50
 2.35 with sigma of 0.001
 C44-C50
 2.35 with sigma of 0.001
 C41-C43
 1.55 with sigma of 0.001
 C44-C43
 1.55 with sigma of 0.001
 C43-C50
 1.55 with sigma of 0.001
 C188-C182
 2.35 with sigma of 0.001
 C187-C182
 1.55 with sigma of 0.001
 C187-C188
 1.55 with sigma of 0.001
 C248-C247
 1.55 with sigma of 0.001
 F8-F9
 2.45 with sigma of 0.001
 F9-F7
 2.45 with sigma of 0.001
 F8-F7
 2.45 with sigma of 0.001
 C247-F7
 1.4 with sigma of 0.001
 C247-F9
 1.4 with sigma of 0.001
 C247-F8
 1.4 with sigma of 0.001
 F9-C248
 2.45 with sigma of 0.001
 C248-F8
 2.45 with sigma of 0.001
 C248-F7
 2.45 with sigma of 0.001
 O4-C242
 1.25 with sigma of 0.001
 C246-O11
 1.25 with sigma of 0.001
 O12-C246
 1.25 with sigma of 0.001
 C246-C245
 1.55 with sigma of 0.001
 C245-F17
 1.4 with sigma of 0.001
 C245-F16
 1.4 with sigma of 0.001
 C245-F18
 1.4 with sigma of 0.001
 F17-F16
 2.45 with sigma of 0.001
 F16-F18
 2.45 with sigma of 0.001
 F18-F17
 2.45 with sigma of 0.001
 F17-C246
 2.45 with sigma of 0.001
 F18-C246
 2.45 with sigma of 0.001
 F16-C246
 2.45 with sigma of 0.001
 C242-O3
 1.25 with sigma of 0.001
 C242-O4
 1.25 with sigma of 0.001
 C242-C241
 1.55 with sigma of 0.001
 C243-C244
 1.55 with sigma of 0.001
 C244-O6
 1.25 with sigma of 0.001
 C244-O5
 1.25 with sigma of 0.001
 F12-C243
 1.45 with sigma of 0.001
 C243-F11
 1.45 with sigma of 0.001
 C243-F10
 1.45 with sigma of 0.001
 F12-F10
 2.4 with sigma of 0.001
 F10-F11
 2.4 with sigma of 0.001
 F12-F11
 2.4 with sigma of 0.001
 F12-C244
 2.4 with sigma of 0.001
 C244-F10
 2.4 with sigma of 0.001
 C244-F11
 2.4 with sigma of 0.001
 C250-O10
 1.25 with sigma of 0.001
 C250-O9
 1.25 with sigma of 0.001
 C250-C249
 1.55 with sigma of 0.001
 C252-O1
 1.25 with sigma of 0.001
 C252-O2
 1.25 with sigma of 0.001
 C252-C251
 1.55 with sigma of 0.001
 C251-F13
 1.45 with sigma of 0.001
 C251-F14
 1.45 with sigma of 0.001
 C251-F15
 1.45 with sigma of 0.001
 F14-F13
 2.4 with sigma of 0.001
 F15-F14
 2.4 with sigma of 0.001
 F13-F15
 2.4 with sigma of 0.001
 F14-C252
 2.4 with sigma of 0.001
 F13-C252
 2.4 with sigma of 0.001
 F15-C252
 2.4 with sigma of 0.001
 F5-F4
 2.4 with sigma of 0.001
 F5-F6
 2.4 with sigma of 0.001
 F6-F4
 2.4 with sigma of 0.001
 F5-C250
 2.4 with sigma of 0.001
 C250-F6
 2.4 with sigma of 0.001
 C250-F4
 2.4 with sigma of 0.001
 F5-C249
 1.45 with sigma of 0.001
 C249-F4
 1.45 with sigma of 0.001
 C249-F6
 1.45 with sigma of 0.001
 F1-C241
 1.45 with sigma of 0.001
 C241-F2
 1.45 with sigma of 0.001
 C241-F3
 1.45 with sigma of 0.001
 F1-F2
 2.4 with sigma of 0.001
 F3-F2
 2.4 with sigma of 0.001
 F3-F1
 2.4 with sigma of 0.001
 F1-C242
 2.4 with sigma of 0.001
 F3-C242
 2.4 with sigma of 0.001
 F2-C242
 2.4 with sigma of 0.001
 C83-C85
 1.55 with sigma of 0.001
 O10W-Ag25
 2.5 with sigma of 0.001
 O11W-Ag15
 2.5 with sigma of 0.001
 O2W-Ag11
 2.5 with sigma of 0.001
 O3W-Ag36
 2.5 with sigma of 0.001
 O12W-Ag24
 2.5 with sigma of 0.001
 O7W-Ag32
 2.5 with sigma of 0.001
 O8W-Ag31
 2.5 with sigma of 0.001
 O8-Ag30
 2.5 with sigma of 0.001
 Ag21-O6W
 2.5 with sigma of 0.001
 Ag8-O5W
 2.5 with sigma of 0.001
 O1W-Ag12
 2.5 with sigma of 0.001
 O4W-Ag7
 2.5 with sigma of 0.001
 S16-C15
 2.75 with sigma of 0.001
 S16-C13
 2.75 with sigma of 0.001
 C55-C52
 1.55 with sigma of 0.001
 C56-C52
 2.4 with sigma of 0.001
 C60-C52
 2.4 with sigma of 0.001
 C64-C61
 1.55 with sigma of 0.001
 C64-C62
 2.35 with sigma of 0.001
 C64-C65
 2.35 with sigma of 0.001
 C143-C142
 1.55 with sigma of 0.001
 C143-C145
 1.55 with sigma of 0.001
 C142-C145
 2.35 with sigma of 0.001
 C143-C146
 2.4 with sigma of 0.001
 S23-C149
 2.8 with sigma of 0.001
 S23-C147
 2.8 with sigma of 0.001
 C85-C81
 2.35 with sigma of 0.001
 C81-C83
 1.55 with sigma of 0.001
 C55-C53
 2.35 with sigma of 0.001
 C52-C53
 1.55 with sigma of 0.001
 C85-C82
 2.35 with sigma of 0.001
 C83-C82
 1.55 with sigma of 0.001
 C82-C81
 2.35 with sigma of 0.001
 C17-C18
 1.55 with sigma of 0.001
 C11-C18
 2.35 with sigma of 0.001
 C41-C42
 2.35 with sigma of 0.001
 C44-C42
 2.35 with sigma of 0.001
 C42-C50
 2.35 with sigma of 0.001
 C43-C42
 1.55 with sigma of 0.001
 C33-C34
 2.35 with sigma of 0.001
 C54-C55
 2.35 with sigma of 0.001
 C52-C54
 1.55 with sigma of 0.001
 C53-C54
 2.35 with sigma of 0.001
 C234-C232
 1.55 with sigma of 0.001
 C232-C233
 2.35 with sigma of 0.001
 C232-C235
 2.35 with sigma of 0.001
 C34-C35
 2.35 with sigma of 0.001
 C35-C33
 2.35 with sigma of 0.001
 C173-C171
 1.55 with sigma of 0.001
 C141-C142
 2.35 with sigma of 0.001
 C143-C141
 1.55 with sigma of 0.001
 C141-C145
 2.35 with sigma of 0.001
 C94-C91
 2.35 with sigma of 0.001
 C91-C93
 2.35 with sigma of 0.001
 C92-C91
 1.55 with sigma of 0.001
 C91-C94
 2.35 with sigma of 0.001
 C95-C91
 2.35 with sigma of 0.001
 C91-C95
 2.35 with sigma of 0.001
 C18-C11
 2.35 with sigma of 0.001
 C23-C21
 1.55 with sigma of 0.001
 C22-C21
 1.55 with sigma of 0.001
 C21-C23
 1.55 with sigma of 0.001
 C21-C22
 1.55 with sigma of 0.001
 C21-C25
 1.55 with sigma of 0.001
 C22-C23
 2.35 with sigma of 0.001
 C25-C23
 2.35 with sigma of 0.001
 C22-C25
 2.35 with sigma of 0.001
 C23-C25
 2.35 with sigma of 0.001
 C161-C163
 1.55 with sigma of 0.001
 C161-C165
 1.55 with sigma of 0.001
 C161-C162
 1.55 with sigma of 0.001
 C162-C163
 2.35 with sigma of 0.001
 C162-C165
 2.35 with sigma of 0.001
 C163-C165
 2.35 with sigma of 0.001
 C51-C55
 2.35 with sigma of 0.001
 C52-C51
 1.55 with sigma of 0.001
 C51-C53
 2.35 with sigma of 0.001
 C54-C51
 2.35 with sigma of 0.001
 C85-C84
 2.35 with sigma of 0.001
 C83-C84
 1.55 with sigma of 0.001
 C81-C84
 2.35 with sigma of 0.001
 C82-C84
 2.35 with sigma of 0.001
 C142-C144
 2.35 with sigma of 0.001
 C143-C144
 1.55 with sigma of 0.001
 C144-C145
 2.35 with sigma of 0.001
 C145-C144
 2.35 with sigma of 0.001
 C144-C141
 2.35 with sigma of 0.001
 C234-C231
 1.55 with sigma of 0.001
 C231-C233
 2.35 with sigma of 0.001
 C231-C235
 2.35 with sigma of 0.001
 C231-C232
 2.35 with sigma of 0.001
 C190-C188
 2.35 with sigma of 0.001
 C190-C182
 2.35 with sigma of 0.001
 C73-C72
 1.55 with sigma of 0.001
 C71-C73
 2.35 with sigma of 0.001
 C73-C74
 2.35 with sigma of 0.001
 C73-C75
 2.35 with sigma of 0.001
 C21-C24
 1.55 with sigma of 0.001
 C22-C24
 2.35 with sigma of 0.001
 C24-C23
 2.35 with sigma of 0.001
 C25-C24
 2.35 with sigma of 0.001
 C122-C123
 1.55 with sigma of 0.001
 C121-C123
 2.35 with sigma of 0.001
 C123-C124
 2.35 with sigma of 0.001
 C123-C126
 2.35 with sigma of 0.001
 C131-C134
 2.35 with sigma of 0.001
 C134-C135
 2.35 with sigma of 0.001
 C132-C134
 1.55 with sigma of 0.001
 C133-C131
 2.35 with sigma of 0.001
 C133-C135
 2.35 with sigma of 0.001
 C132-C133
 1.55 with sigma of 0.001
 C134-C133
 2.35 with sigma of 0.001
 C189-C188
 2.35 with sigma of 0.001
 C182-C189
 2.35 with sigma of 0.001
 C187-C189
 1.55 with sigma of 0.001
 C190-C189
 2.35 with sigma of 0.001
 C61-C63
 1.55 with sigma of 0.001
 C63-C62
 2.35 with sigma of 0.001
 C63-C65
 2.35 with sigma of 0.001
 C64-C63
 2.35 with sigma of 0.001
 C161-C164
 1.55 with sigma of 0.001
 C164-C162
 2.35 with sigma of 0.001
 C164-C163
 2.35 with sigma of 0.001
 C164-C165
 2.35 with sigma of 0.001
 C173-C172
 1.55 with sigma of 0.001
 C152-C155
 1.55 with sigma of 0.001
 C61-C64
 1.55 with sigma of 0.001
 C187-C190
 1.55 with sigma of 0.001
 C50-C43
 1.55 with sigma of 0.001
 C122-C126
 1.55 with sigma of 0.001
 C155-C152
 1.55 with sigma of 0.001
 C234-C235
 1.55 with sigma of 0.001
 C4-C5
 2.35 with sigma of 0.001
 C1-C4
 2.35 with sigma of 0.001
 C1-C5
 2.35 with sigma of 0.001
 C2-C5
 1.55 with sigma of 0.001
 C2-C3
 1.55 with sigma of 0.001
 C2-C4
 1.55 with sigma of 0.001
 C1-C2
 1.55 with sigma of 0.001
 C4-C3
 2.35 with sigma of 0.001
 C4-C1
 2.35 with sigma of 0.001
 C1-C3
 2.35 with sigma of 0.001
 C5-C3
 2.35 with sigma of 0.001
 C5-C4
 2.35 with sigma of 0.001
 C5-C1
 2.35 with sigma of 0.001
 C102-C104
 2.35 with sigma of 0.001
 C101-C102
 2.35 with sigma of 0.001
 C101-C104
 2.35 with sigma of 0.001
 C101-C103
 1.55 with sigma of 0.001
 C104-C105
 2.35 with sigma of 0.001
 C101-C105
 2.35 with sigma of 0.001
 C102-C105
 2.35 with sigma of 0.001
 C103-C106
 2.35 with sigma of 0.001
 C103-C107
 2.35 with sigma of 0.001
 C103-C105
 1.55 with sigma of 0.001
 C104-C103
 1.55 with sigma of 0.001
 C103-C101
 1.55 with sigma of 0.001
 C103-C102
 1.55 with sigma of 0.001
 C31-C34
 1.55 with sigma of 0.001
 C35-C31
 1.55 with sigma of 0.001
 C31-C32
 1.55 with sigma of 0.001
 C34-C32
 2.35 with sigma of 0.001
 C33-C32
 2.35 with sigma of 0.001
 C35-C32
 2.35 with sigma of 0.001
 S13-C37
 2.75 with sigma of 0.001
 S13-C39
 2.75 with sigma of 0.001
 C31-C33
 1.55 with sigma of 0.001
 C17-C20
 1.55 with sigma of 0.001
 C11-C20
 2.35 with sigma of 0.001
 C20-C11
 2.35 with sigma of 0.001
 C18-C20
 2.35 with sigma of 0.001
 C17-C19
 1.55 with sigma of 0.001
 C19-C18
 2.35 with sigma of 0.001
 C20-C19
 2.35 with sigma of 0.001
 C19-C11
 2.35 with sigma of 0.001
 C18-C19
 2.35 with sigma of 0.001
 C223-C221 \\sim C221-C225
 with sigma of 0.002
 C222-C224 \\sim C222-C223 \\sim C222-C221 \\sim C222-C225
 with sigma of 0.001
3. Restrained planarity
 C15, C14, C13, C12, C11, C16, C17, S16
 with sigma of 0.01
 C52, C60, C59, C58, C57, C56, C55, S18
 with sigma of 0.01
 C143, C149, C148, C147, C146, C145, C150, S23
 with sigma of 0.01
 C103, C108, C107, C105, C106, C110, C109, S11
 with sigma of 0.01
 C83, C89, C90, C85, C86, C87, C88, S9
 with sigma of 0.01
 C31, C37, C38, C39, C40, C32, C36, S13
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C201 \\sim C202 \\sim C203 \\sim C204 \\sim C209 \\sim C208 \\sim C207 \\sim
C206 \\sim C205 \\sim C210: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C191 \\sim C192 \\sim C193 \\sim C194 \\sim C200 \\sim C199 \\sim C198 \\sim
C197 \\sim C196 \\sim C195: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C151 \\sim C152 \\sim C153 \\sim C154 \\sim C157 \\sim C156 \\sim C155 \\sim
C160 \\sim C159 \\sim C158: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C119 \\sim C118 \\sim C117 \\sim
C116 \\sim C115 \\sim C120: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C247 \\sim C248 \\sim F7 \\sim F8 \\sim F9 \\sim O7 \\sim O8: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C245 \\sim C246 \\sim F16 \\sim F17 \\sim F18 \\sim O11 \\sim O12: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
C243 \\sim C244 \\sim F10 \\sim F11 \\sim F12 \\sim O5 \\sim O6: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
C251 \\sim C252 \\sim F13 \\sim F14 \\sim F15 \\sim O1 \\sim O2: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
C249 \\sim C250 \\sim F4 \\sim F5 \\sim F6 \\sim O9 \\sim O10: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C241 \\sim C242 \\sim F1 \\sim F2 \\sim F3 \\sim O3 \\sim O4: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C221 \\sim C222 \\sim C223 \\sim C224 \\sim C228 \\sim C227 \\sim C226 \\sim
C225 \\sim C230 \\sim C229: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C41 \\sim C42 \\sim C43 \\sim C44 \\sim C46 \\sim C50 \\sim C45 \\sim C49 \\sim
C48 \\sim C47: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C52 \\sim C53 \\sim C54 \\sim C60 \\sim C59 \\sim C58 \\sim C57 \\sim C56 \\sim
C55: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216 \\sim C217 \\sim
C218 \\sim C219 \\sim C220: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C91 \\sim C92 \\sim C93 \\sim C94 \\sim C97 \\sim C96 \\sim C95 \\sim C100
\\sim C99 \\sim C98: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C60 \\sim C59 \\sim C58 \\sim C57 \\sim
C56 \\sim C55: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C81 \\sim C82 \\sim C83 \\sim C84 \\sim C89 \\sim C90 \\sim C85 \\sim C86 \\sim
C87 \\sim C88: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C141 \\sim C142 \\sim C143 \\sim C144 \\sim C149 \\sim C148 \\sim C147 \\sim
C146 \\sim C145 \\sim C150: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C231 \\sim C232 \\sim C233 \\sim C234 \\sim C237 \\sim C236 \\sim C235 \\sim
C240 \\sim C239 \\sim C238: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C71 \\sim C72 \\sim C73 \\sim C74 \\sim C77 \\sim C76 \\sim C75 \\sim C80 \\sim
C79 \\sim C78: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C30 \\sim C29 \\sim C28 \\sim
C27 \\sim C26: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim C130 \\sim
C129 \\sim C128 \\sim C127: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C131 \\sim C132 \\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C137 \\sim
C138 \\sim C139 \\sim C140: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C186 \\sim C185 \\sim C184 \\sim C183 \\sim C182 \\sim C181 \\sim C187 \\sim
C188 \\sim C189 \\sim C190: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim C67 \\sim C68 \\sim C69 \\sim
C70 \\sim C66: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C161 \\sim C162 \\sim C163 \\sim C164 \\sim C167 \\sim C166 \\sim C165 \\sim
C170 \\sim C169 \\sim C168: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C171 \\sim C172 \\sim C173 \\sim C174 \\sim C178 \\sim C179 \\sim C180 \\sim
C175 \\sim C176 \\sim C177: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C2 \\sim C3 \\sim C4 \\sim C7 \\sim C6 \\sim C5 \\sim C10 \\sim C9 \\sim C8:
within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
C101 \\sim C102 \\sim C103 \\sim C104 \\sim C108 \\sim C107 \\sim C105 \\sim
C106 \\sim C110 \\sim C109: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C31 \\sim C33 \\sim C34 \\sim C35 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim
C32 \\sim C36: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
C15 \\sim C14 \\sim C13 \\sim C12 \\sim C11 \\sim C16 \\sim C17 \\sim C18 \\sim
C19 \\sim C20: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
5. Others
 Fixed Uiso: O2W(0.1) O4W(0.1) O7W(0.1) O11W(0.1) O12W(0.1)
6.a Riding coordinates:
 C81(H81A,H81B,H81C)
6.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C63(H63A,H63B,H63C), C73(H73A,H73B,H73C),
 C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C91(H91A,H91B,H91C), C101(H10A,H10B,
 H10C), C102(H10D,H10E,H10F), C104(H10G,H10H,H10I), C123(H12D,H12E,H12F),
 C133(H13D,H13E,H13F), C134(H13G,H13H,H13I), C141(H14A,H14B,H14C), C144(H14G,
 H14H,H14I), C162(H16A,H16B,H16C), C164(H16G,H16H,H16I), C171(H17A,H17B,H17C),
 C172(H17D,H17E,H17F), C189(H18G,H18H,H18I), C190(H19D,H19E,H19F), C211(H21A,
 H21B,H21C), C223(H22G,H22H,H22I), C231(H23D,H23E,H23F), C232(H23G,H23H,H23I)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C10(H10), C9(H9), C15(H15), C13(H13), C12(H12), C16(H16),
 C30(H30), C29(H29), C27(H27), C26(H26), C37(H37), C39(H39), C40(H40), C36(H36),
  C46(H46), C45(H45), C49(H49), C47(H47), C60(H60), C59(H59), C57(H57),
 C56(H56), C67(H67), C68(H68), C70(H70), C66(H66), C77(H77), C76(H76), C80(H80),
  C79(H79), C89(H89), C90(H90), C86(H86), C87(H87), C97(H97), C96(H96),
 C100(H100), C99(H99), C108(H108), C107(H107), C106(H106), C110(H110),
 C119(H119), C117(H117), C116(H116), C120(H120), C125(H125), C130(H130),
 C129(H129), C127(H127), C136(H136), C137(H137), C139(H139), C140(H140),
 C149(H149), C147(H147), C146(H146), C150(H150), C157(H157), C156(H156),
 C160(H160), C159(H159), C167(H167), C166(H166), C170(H170), C169(H169),
 C179(H179), C180(H180), C176(H176), C177(H177), C186(H186), C184(H184),
 C183(H183), C181(H181), C200(H200), C199(H199), C197(H197), C196(H196),
 C209(H209), C207(H207), C206(H206), C210(H210), C216(H216), C217(H217),
 C219(H219), C220(H220), C227(H227), C226(H226), C230(H230), C229(H229),
 C237(H237), C236(H236), C240(H240), C239(H239)
6.d Fitted hexagon refined as free rotating group:
 C7(C6,C5,C10,C9,C8), C15(C14,C13,C12,C11,C16), C25(C30,C29,C28,C27,C26),
 C37(C38,C39,C40,C32,C36), C46(C50,C45,C49,C48,C47), C60(C59,C58,C57,C56,C55),
 C65(C67,C68,C69,C70,C66), C77(C76,C75,C80,C79,C78), C89(C90,C85,C86,C87,C88),
 C97(C96,C95,C100,C99,C98), C108(C107,C105,C106,C110,C109), C119(C118,C117,C116,
 C115,C120), C125(C126,C130,C129,C128,C127), C135(C136,C137,C138,C139,C140),
 C149(C148,C147,C146,C145,C150), C157(C156,C155,C160,C159,C158), C167(C166,C165,
 C170,C169,C168), C178(C179,C180,C175,C176,C177), C186(C185,C184,C183,C182,
 C181), C200(C199,C198,C197,C196,C195), C209(C208,C207,C206,C205,C210),
 C215(C216,C217,C218,C219,C220), C228(C227,C226,C225,C230,C229), C237(C236,C235,
 C240,C239,C238)
6.e Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C41(H41A,H41B,
 H41C), C44(H44A,H44B,H44C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C71(H71A,
 H71B,H71C), C74(H74A,H74B,H74C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C),
 C111(H11A,H11B,H11C), C113(H11D,H11E,H11F), C114(H11G,H11H,H11I), C121(H12A,
 H12B,H12C), C124(H12G,H12H,H12I), C131(H13A,H13B,H13C), C142(H14D,H14E,H14F),
 C151(H15A,H15B,H15C), C153(H15D,H15E,H15F), C154(H15G,H15H,H15I), C163(H16D,
 H16E,H16F), C174(H17G,H17H,H17I), C188(H18D,H18E,H18F), C191(H19G,H19H,H19I),
 C193(H19J,H19K,H19L), C194(H19M,H19N,H19O), C201(H20D,H20E,H20F), C203(H20G,
 H20H,H20I), C204(H20J,H20K,H20L), C212(H21D,H21E,H21F), C214(H21G,H21H,H21I),
 C221(H22D,H22E,H22F), C224(H22J,H22K,H22L), C233(H23J,H23K,H23L)
;
_shelx_res_checksum              12384
_shelx_hkl_checksum              17080
_shelx_fab_checksum              49260
_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 1.838
_oxdiff_exptl_absorpt_empirical_full_min 0.569