Regulating the assembly and expansion of the silver cluster from the Ag<sub>37</sub> to Ag<sub>46</sub> nanowheel driven by heteroanions.
Gupta, Rakesh Kumar; Li, Li; Wang, Zhi; Han, Bao-Liang; Feng, Lei; Gao, Zhi-Yong; Tung, Chen-Ho; Sun, Di; Chemical science 14 (2023) 1138–1144; doi:10.1039/d2sc06436g

data_1568197
_publ_section_title
;
 Regulating the assembly and expansion of the silver cluster from the
 Ag<sub>37</sub> to Ag<sub>46</sub> nanowheel driven by heteroanions.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1138
_journal_page_last               1144
_journal_paper_doi               10.1039/d2sc06436g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C286 H244 Ag37 Cl7 N6 Na O24 S30, 2(C H2 Cl2)'
_chemical_formula_sum            'C288 H248 Ag37 Cl11 N6 Na O24 S30'
_chemical_formula_weight         9542.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-12-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-09-09 deposited with the CCDC.	2022-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8704(4)
_cell_length_b                   38.6083(6)
_cell_length_c                   47.7137(5)
_cell_measurement_reflns_used    36672
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      75.8360
_cell_measurement_theta_min      2.9320
_cell_volume                     32798.8(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_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   -120.00 -34.00   1.00    2.00    --  -48.20 -51.00-177.00   86
  2  \w    -20.00  57.00   1.00    2.00    --   48.20 -51.00-177.00   77
  3  \w     35.00  81.00   1.00    2.00    --   48.20  51.00 -32.00   46
  4  \w     96.00 121.00   1.00    2.00    --   48.20  51.00 -32.00   25
  5  \w    -56.00  24.00   1.00    2.00    --  -48.20  51.00 -32.00   80
  6  \w    -54.00 -29.00   1.00   17.00    --  -86.25  51.00 -32.00   25
  7  \w   -158.00 -72.00   1.00   17.00    --  -86.25 -51.00-177.00   86
  8  \w    -66.00 -14.00   1.00   17.00    --  -86.25  57.00 150.00   52
  9  \w     93.00 176.00   1.00   17.00    --  106.49  51.00 -32.00   83
 10  \w     94.00 159.00   1.00   17.00    --  106.49  38.00-120.00   65
 11  \w     96.00 145.00   1.00   17.00    --  106.49 125.00-120.00   49
 12  \w    152.00 178.00   1.00   17.00    --  106.49 125.00-120.00   26
 13  \w     88.00 124.00   1.00   17.00    --  106.49  77.00  60.00   36
 14  \w     46.00 105.00   1.00   17.00    --  106.49 -77.00-150.00   59
 15  \w    128.00 176.00   1.00   17.00    --  106.49  77.00  60.00   48
 16  \w     97.00 135.00   1.00   17.00    --  106.49  19.00  90.00   38
 17  \w    139.00 168.00   1.00   17.00    --  106.49  19.00  90.00   29
 18  \w     34.00 105.00   1.00   17.00    --  106.49 -77.00   0.00   71
 19  \w     35.00  96.00   1.00   17.00    --  106.49 -77.00 150.00   61
;
_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      -0.0492414000
_diffrn_orient_matrix_UB_12      0.0064648000
_diffrn_orient_matrix_UB_13      -0.0276068000
_diffrn_orient_matrix_UB_21      -0.0509281000
_diffrn_orient_matrix_UB_22      0.0241454000
_diffrn_orient_matrix_UB_23      0.0156721000
_diffrn_orient_matrix_UB_31      0.0497189000
_diffrn_orient_matrix_UB_32      0.0311159000
_diffrn_orient_matrix_UB_33      -0.0064445000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            218186
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.733
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_description       block
_exptl_crystal_F_000             18508
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.634
_refine_diff_density_min         -3.281
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3616
_refine_ls_number_reflns         57831
_refine_ls_number_restraints     2348
_refine_ls_restrained_S_all      1.270
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1265
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3384
_refine_ls_wR_factor_ref         0.3781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32519
_reflns_number_total             57831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc06436g2.cif
_cod_data_source_block           Ag37
_cod_depositor_comments
'Adding full bibliography for 1568196--1568197.cif.'
_cod_database_code               1568197
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         AgS
_shelx_estimated_absorpt_t_max   0.430
_shelx_estimated_absorpt_t_min   0.293
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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
 C14-C12
 2.35 with sigma of 0.01
 N1A-C14A = N1A-C13A = N1A-C12A
 1.45 with sigma of 0.01
 C142-C265
 1.5 with sigma of 0.01
 N1-C13
 1.45 with sigma of 0.01
 C14A-C13A
 2.35 with sigma of 0.01
 C14-C13
 2.35 with sigma of 0.01
 C13A-C12A
 2.35 with sigma of 0.01
 C11A-C10A
 2.51 with sigma of 0.01
 C9A-C10A
 1.55 with sigma of 0.01
 C12-C13
 2.35 with sigma of 0.01
 C12A-C14A
 2.35 with sigma of 0.01
 C9A-C11A
 1.55 with sigma of 0.01
 C6A-C213
 1.55 with sigma of 0.01
 C5-C213 = C5A-C213 = C6-C213
 1.55 with sigma of 0.01
 C1A-C2A
 2.51 with sigma of 0.01
 C6A-C5A
 2.51 with sigma of 0.01
 C5-C6
 2.51 with sigma of 0.01
 C39-C2A
 1.55 with sigma of 0.01
 N1-C14
 1.45 with sigma of 0.01
 C11-C9 = C10-C9
 1.55 with sigma of 0.01
 C37-C4
 1.55 with sigma of 0.01
 N1-O1
 2.35 with sigma of 0.01
 C11-C10
 2.51 with sigma of 0.01
 C12-O1
 1.25 with sigma of 0.01
 C37-C3A
 1.55 with sigma of 0.01
 N1-C12
 1.45 with sigma of 0.01
 C4A-C37
 1.55 with sigma of 0.01
 C3-C4
 2.51 with sigma of 0.01
 O1A-C12A
 1.25 with sigma of 0.01
 C37-C3
 1.55 with sigma of 0.01
 N1A-O1A
 2.35 with sigma of 0.01
 C4A-C3A
 2.51 with sigma of 0.01
 C121-C197
 1.55 with sigma of 0.01
 C17A-C18A
 1.39 with sigma of 0.01
 C18A-C19A
 1.39 with sigma of 0.01
 C16A-C17A
 1.39 with sigma of 0.01
 C236-C15A
 1.39 with sigma of 0.01
 C15A-C16A
 1.39 with sigma of 0.01
 C19A-C236
 1.39 with sigma of 0.01
 C236-C18A
 2.408 with sigma of 0.01
 C19A-C17A
 2.408 with sigma of 0.01
 C18A-C16A
 2.408 with sigma of 0.01
 C15A-C19A
 2.408 with sigma of 0.01
 C17A-C15A
 2.408 with sigma of 0.01
 C16A-C236
 2.408 with sigma of 0.01
 N4-C215 = N4-C227 = N4-C287
 1.45 with sigma of 0.01
 C285-C231
 1.55 with sigma of 0.01
 C7A-C154 = C8-C154 = C8A-C154 = C7-C154
 1.55 with sigma of 0.01
 C8-C7
 2.51 with sigma of 0.01
 C7A-C8A
 2.51 with sigma of 0.01
 C125-C29 = C29-C160
 1.55 with sigma of 0.01
 C1A-C39
 1.55 with sigma of 0.01
 C2-C1
 2.51 with sigma of 0.01
 C39-C2
 1.55 with sigma of 0.01
 C39-C1
 1.55 with sigma of 0.01
 N6-C223
 1.45 with sigma of 0.01
 N6-C260
 1.45 with sigma of 0.01
 N6-C150
 1.45 with sigma of 0.01
 O11-C260
 1.25 with sigma of 0.01
 C260-C150
 2.35 with sigma of 0.01
 C223-C150
 2.35 with sigma of 0.01
 O11-N6
 2.35 with sigma of 0.01
 C260-C223
 2.35 with sigma of 0.01
 C282-C276
 1.5 with sigma of 0.01
 C282-N5
 1.15 with sigma of 0.01
 N3-C153 = N3-C286 = N3-C26
 1.45 with sigma of 0.01
 C26-C153
 2.35 with sigma of 0.01
 C153-C286
 2.35 with sigma of 0.01
 C26-C286
 2.35 with sigma of 0.01
 O21-N3
 2.35 with sigma of 0.01
 C26-O21
 1.25 with sigma of 0.01
 C205-C255
 1.5 with sigma of 0.01
 C186-C246
 1.5 with sigma of 0.01
 C185-C288
 1.5 with sigma of 0.01
 C155-C182
 1.5 with sigma of 0.01
 C162-C253
 1.5 with sigma of 0.01
 C207-C240
 1.5 with sigma of 0.01
3. Restrained planarity
 C34, C78, C142, C265, C267, C271
 with sigma of 0.01
 O1A, N1A, C12A, C13A, C14A
 with sigma of 0.01
 O1, N1, C12, C13, C14
 with sigma of 0.01
 C15A, C16A, C17A, C18A, C19A, C236
 with sigma of 0.01
 O11, N6, C150, C223, C260
 with sigma of 0.01
 O21, N3, C26, C153, C286
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O16 \\sim C34 \\sim C78 \\sim C80 \\sim C140 \\sim C142 \\sim C144 \\sim C261
\\sim C263 \\sim C265 \\sim C267 \\sim C269 \\sim C271: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O1 \\sim O1A \\sim N1 \\sim N1A \\sim C12 \\sim C12A \\sim C13 \\sim C13A \\sim
C14 \\sim C14A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
S20 \\sim C9 \\sim C9A \\sim C10 \\sim C10A \\sim C11 \\sim C11A: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
S22 \\sim C5 \\sim C5A \\sim C6 \\sim C6A \\sim C213: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 1.7A
S4 \\sim C1 \\sim C1A \\sim C2 \\sim C2A \\sim C39: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 1.7A
O9 \\sim C15 \\sim C15A \\sim C16 \\sim C16A \\sim C17 \\sim C17A \\sim C18
\\sim C18A \\sim C19 \\sim C19A \\sim C53 \\sim C55 \\sim C108 \\sim C135 \\sim
C158 \\sim C208 \\sim C236: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
Ag5 \\sim Ag5A \\sim Ag5B: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
O2 \\sim C27 \\sim C32 \\sim C44 \\sim C59 \\sim C67 \\sim C75 \\sim C167 \\sim
C178 \\sim C210 \\sim C224 \\sim C248: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 1.7A
S1 \\sim C121 \\sim C183 \\sim C197: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
O18 \\sim C28 \\sim C57 \\sim C72 \\sim C82 \\sim C96 \\sim C146 \\sim C147
\\sim C148 \\sim C149 \\sim C151 \\sim C152 \\sim C174: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O15 \\sim C24 \\sim C47 \\sim C52 \\sim C86 \\sim C87 \\sim C102 \\sim C155
\\sim C157 \\sim C159 \\sim C182 \\sim C225 \\sim C241: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C38 \\sim C42 \\sim C61 \\sim C63 \\sim C137 \\sim C164 \\sim C262 \\sim C264
\\sim C266 \\sim C268 \\sim C270 \\sim C272: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 1.7A
C25 \\sim C106 \\sim C141 \\sim C186 \\sim C188 \\sim C190 \\sim C192 \\sim
C194 \\sim C196 \\sim C214 \\sim C246 \\sim C284: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 1.7A
O14 \\sim C30 \\sim C51 \\sim C73 \\sim C74 \\sim C98 \\sim C114 \\sim C127
\\sim C130 \\sim C132 \\sim C243 \\sim C245 \\sim C247: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O19 \\sim C56 \\sim C93 \\sim C94 \\sim C95 \\sim C143 \\sim C169 \\sim C171
\\sim C173 \\sim C176 \\sim C212 \\sim C218 \\sim C273: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O3 \\sim C31 \\sim C66 \\sim C77 \\sim C113 \\sim C202 \\sim C207 \\sim C209
\\sim C211 \\sim C216 \\sim C240 \\sim C258 \\sim C275: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
C22 \\sim C62 \\sim C69 \\sim C100 \\sim C105 \\sim C133 \\sim C170 \\sim C191
\\sim C193 \\sim C195 \\sim C242 \\sim C254: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 1.7A
Ag1 \\sim Ag1A: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 1.7A
O23 \\sim C40 \\sim C41 \\sim C46 \\sim C50 \\sim C64 \\sim C71 \\sim C83 \\sim
C109 \\sim C122 \\sim C199 \\sim C201 \\sim C203: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 1.7A
C23 \\sim C65 \\sim C79 \\sim C110 \\sim C129 \\sim C166 \\sim C277 \\sim C278
\\sim C279 \\sim C280 \\sim C281 \\sim C283: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 1.7A
O22 \\sim C20 \\sim C58 \\sim C97 \\sim C99 \\sim C118 \\sim C123 \\sim C131
\\sim C172 \\sim C177 \\sim C179 \\sim C181 \\sim C200: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O17 \\sim C35 \\sim C60 \\sim C101 \\sim C103 \\sim C184 \\sim C185 \\sim C187
\\sim C189 \\sim C226 \\sim C244 \\sim C250 \\sim C288: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O10 \\sim C88 \\sim C145 \\sim C168 \\sim C180 \\sim C228 \\sim C230 \\sim C232
\\sim C234 \\sim C235 \\sim C237 \\sim C239 \\sim C256: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O4 \\sim C36 \\sim C68 \\sim C117 \\sim C119 \\sim C126 \\sim C198 \\sim C204
\\sim C217 \\sim C219 \\sim C220 \\sim C221 \\sim C274: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O6 \\sim C48 \\sim C49 \\sim C81 \\sim C112 \\sim C136 \\sim C138 \\sim C205
\\sim C238 \\sim C252 \\sim C255 \\sim C257 \\sim C259: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O5 \\sim N4 \\sim C215 \\sim C227 \\sim C287: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 1.7A
O24 \\sim C54 \\sim C84 \\sim C89 \\sim C91 \\sim C104 \\sim C120 \\sim C124
\\sim C128 \\sim C139 \\sim C161 \\sim C163 \\sim C165: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
O12 \\sim C21 \\sim C76 \\sim C90 \\sim C92 \\sim C107 \\sim C116 \\sim C134
\\sim C162 \\sim C206 \\sim C249 \\sim C251 \\sim C253: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008 within 1.7A
S12 \\sim C45 \\sim C231 \\sim C285: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S28 \\sim C70 \\sim C115 \\sim C175: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S17 \\sim C7 \\sim C7A \\sim C8 \\sim C8A \\sim C154: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 1.7A
S6 \\sim C29 \\sim C125 \\sim C160: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S14 \\sim C43 \\sim C111 \\sim C156: within 1.7A with sigma of 0.004 and sigma
for terminal atoms of 0.008 within 1.7A
S8 \\sim C3 \\sim C3A \\sim C4 \\sim C4A \\sim C37: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008 within 1.7A
O11 \\sim N6 \\sim C150 \\sim C223 \\sim C260: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 1.7A
N5 \\sim C276 \\sim C282: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
O21 \\sim N3 \\sim C26 \\sim C153 \\sim C286: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.008 within 1.7A
Cl5 \\sim Cl9 \\sim C229: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
5. Others
 Fixed Sof: Ag1(0.85) Ag1A(0.15) Ag2(0.75) Ag2A(0.25) Ag3(0.8) Ag3A(0.2)
 Ag4(0.6) Ag4A(0.4) Ag5(0.6) Ag5A(0.3) Ag5B(0.1) Ag6(0.375) Ag6A(0.375)
 Ag6B(0.25) O1(0.5) O1A(0.5) N1(0.5) N1A(0.5) C1(0.5) H1A(0.5) H1B(0.5)
 H1C(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) H2AC(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 H3C(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) H4AC(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 H5C(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 H6C(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C7(0.5) H7A(0.5) H7B(0.5)
 H7C(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5) C9(0.7) H9(0.7) C9A(0.3)
 H9A(0.3) C10(0.7) H10A(0.7) H10B(0.7) H10C(0.7) C10A(0.3) H10D(0.3) H10E(0.3)
 H10F(0.3) C11(0.7) H11A(0.7) H11B(0.7) H11C(0.7) C11A(0.3) H11D(0.3) H11E(0.3)
 H11F(0.3) C12(0.5) H12(0.5) C12A(0.5) H12A(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C13A(0.5) H13D(0.5) H13E(0.5) H13F(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) C14A(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C15A(0.5) H15A(0.5)
 C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5) H18A(0.5) C19A(0.5)
 H19A(0.5) H37(0.5) H37A(0.5) H39(0.5) H39A(0.5) H15H(0.5) H154(0.5) H213(0.5)
 H21A(0.5) C19(0.5) H19(0.5) C18(0.5) H18(0.5) C17(0.5) H17(0.5) C16(0.5)
 H16(0.5) C15(0.5) H15(0.5)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C9A(H9A), C29(H29), C37(H37), C37(H37A), C39(H39), C39(H39A),
 C154(H15H), C154(H154), C156(H156), C175(H175), C197(H197), C213(H213),
 C213(H21A), C285(H285)
6.b Secondary CH2 refined with riding coordinates:
 C233(H23D,H23E), C229(H22G,H22H)
6.c Me refined with riding coordinates:
 C2A(H2AA,H2AB,H2AC), C6(H6A,H6B,H6C), C6A(H6AA,H6AB,H6AC), C10A(H10D,H10E,
 H10F), C11A(H11D,H11E,H11F), C13(H13A,H13B,H13C), C13A(H13D,H13E,H13F),
 C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F)
6.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C12A(H12A), C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A),
 C19A(H19A), C20(H20), C21(H21), C249(H249), C134(H134), C251(H251), C76(H76),
 C23(H23), C26(H26), C27(H27), C33(H33), C38(H38), C40(H40), C61(H61), C65(H65),
  C71(H71), C73(H73), C275(H275), C216(H216), C78(H78), C261(H261), C140(H140),
 C263(H263), C34(H34), C82(H82), C84(H84), C86(H86), C106(H106), C107(H107),
 C108(H108), C120(H120), C127(H127), C130(H130), C243(H243), C74(H74),
 C245(H245), C247(H247), C133(H133), C136(H136), C48(H48), C257(H257),
 C138(H138), C259(H259), C267(H267), C271(H271), C143(H143), C147(H147),
 C148(H148), C149(H149), C151(H151), C152(H152), C52(H52), C157(H157), C87(H87),
  C159(H159), C24(H24), C158(H158), C89(H89), C163(H163), C54(H54), C165(H165),
 C91(H91), C167(H167), C169(H169), C93(H93), C171(H171), C56(H56), C173(H173),
 C172(H172), C174(H174), C97(H97), C179(H179), C58(H58), C181(H181), C99(H99),
 C178(H178), C101(H101), C187(H187), C60(H60), C189(H189), C103(H103),
 C188(H188), C190(H190), C192(H192), C194(H194), C196(H196), C22(H22),
 C193(H193), C105(H105), C195(H195), C62(H62), C199(H199), C201(H201),
 C109(H109), C203(H203), C64(H64), C206(H206), C31(H31), C209(H209), C113(H113),
  C211(H211), C66(H66), C210(H210), C217(H217), C219(H219), C68(H68),
 C221(H221), C119(H119), C218(H218), C220(H220), C224(H224), C230(H230),
 C232(H232), C234(H234), C235(H235), C237(H237), C19(H19), C18(H18), C17(H17),
 C16(H16), C15(H15), C238(H238), C239(H239), C241(H241), C244(H244), C248(H248),
  C250(H250), C252(H252), C254(H254), C256(H256), C260(H260), C262(H262),
 C264(H264), C266(H266), C270(H270), C272(H272), C274(H274), C278(H278),
 C279(H279), C280(H280), C281(H281), C283(H283), C284(H284), C287(H287)
6.e Fitted hexagon refined as free rotating group:
 C21(C249,C134,C251,C76,C253), C77(C258,C202,C275,C240,C216), C78(C261,C140,
 C263,C34,C265), C130(C243,C74,C245,C132,C247), C136(C255,C48,C257,C138,C259),
 C142(C267,C80,C269,C144,C271), C146(C147,C148,C149,C151,C152), C155(C52,C157,
 C87,C159,C24), C161(C89,C163,C54,C165,C91), C169(C93,C171,C56,C173,C95),
 C177(C97,C179,C58,C181,C99), C185(C101,C187,C60,C189,C103), C186(C188,C190,
 C192,C194,C196), C191(C22,C193,C105,C195,C62), C199(C41,C201,C109,C203,C64),
 C207(C31,C209,C113,C211,C66), C217(C117,C219,C68,C221,C119), C228(C230,C232,
 C234,C235,C237), C236(C19,C18,C17,C16,C15), C262(C264,C266,C268,C270,C272),
 C277(C278,C279,C280,C281,C283)
6.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C1A(H1AA,H1AB,H1AC), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C3A(H3AA,H3AB,H3AC), C4(H4A,H4B,H4C), C4A(H4AA,H4AB,H4AC), C5(H5A,H5B,H5C),
 C5A(H5AA,H5AB,H5AC), C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C8(H8A,H8B,H8C),
 C8A(H8AA,H8AB,H8AC), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C43(H43A,H43B,
 H43C), C45(H45A,H45B,H45C), C70(H70A,H70B,H70C), C85(H85A,H85B,H85C),
 C111(H11G,H11H,H11I), C115(H11J,H11K,H11L), C121(H12B,H12C,H12D), C125(H12E,
 H12F,H12G), C150(H15B,H15C,H15D), C153(H15E,H15F,H15G), C160(H16B,H16C,H16D),
 C183(H18B,H18C,H18D), C215(H21B,H21C,H21D), C223(H22A,H22B,H22C), C227(H22D,
 H22E,H22F), C231(H23A,H23B,H23C), C276(H27A,H27B,H27C), C286(H28A,H28B,H28C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              46303
_shelx_hkl_checksum              2735
_shelx_fab_checksum              17280
_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 4.507
_oxdiff_exptl_absorpt_empirical_full_min 0.431