A giant 90-nucleus silver cluster templated by hetero-anions.
Liu, Jia-Wei; Su, Hai-Feng; Wang, Zhi; Li, Yan-An; Zhao, Quan-Qin; Wang, Xing-Po; Tung, Chen-Ho; Sun, Di; Zheng, Lan-Sun; Chemical communications (Cambridge, England) 54 (2018) 4461–4464; doi:10.1039/c8cc01767k

data_7121468
_publ_section_title
;
 A giant 90-nucleus silver cluster templated by hetero-anions.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4461
_journal_page_last               4464
_journal_paper_doi               10.1039/c8cc01767k
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C614 H706 Ag90 N2 O96 S46 W10, 2(O)'
_chemical_formula_sum            'C668 H828 Ag90 Cl18 N8 O121 S46 W10'
_chemical_formula_weight         24564.99
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-03-26 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.815(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.0308(11)
_cell_length_b                   35.6613(19)
_cell_length_c                   45.039(2)
_cell_measurement_reflns_used    19451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.0550
_cell_measurement_theta_min      3.5710
_cell_volume                     38550(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.30d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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    -74.00 -48.00   1.00    8.00    --  -48.32 131.00-105.00   26
  2  \w    -83.00 -58.00   1.00    8.00    --  -48.32 138.00  69.00   25
  3  \w   -158.00 -74.00   1.00   40.00    --  -86.25 -37.00-120.00   84
  4  \w   -120.00 -76.00   1.00    8.00    --  -48.32-131.00-176.00   44
  5  \w   -158.00 -68.00   1.00   40.00    --  -86.25-131.00-176.00   90
  6  \w   -120.00 -63.00   1.00    8.00    --  -48.32-138.00   8.00   57
  7  \w     90.00 117.00   1.00   40.00    --  107.75 138.00  69.00   27
  8  \w     95.00 178.00   1.00   40.00    --  107.75  37.00 -90.00   83
  9  \w     75.00 124.00   1.00   40.00    --  107.75-131.00-176.00   49
 10  \w     43.00  68.00   1.00    8.00    --   48.32-131.00-176.00   25
 11  \w     35.00 123.00   1.00   40.00    --  107.75 -57.00 -30.00   88
 12  \w     65.00 127.00   1.00   40.00    --  107.75-138.00   8.00   62
 13  \w     35.00 119.00   1.00   40.00    --  107.75 -37.00 120.00   84
 14  \w   -119.00 -26.00   1.00    8.00    --  -48.32 -77.00 120.00   93
 15  \w   -156.00-118.00   1.00   40.00    --  -86.25-138.00   8.00   38
;
_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      0.0141583000
_diffrn_orient_matrix_UB_12      0.0335050000
_diffrn_orient_matrix_UB_13      -0.0199091000
_diffrn_orient_matrix_UB_21      -0.0201672000
_diffrn_orient_matrix_UB_22      0.0271941000
_diffrn_orient_matrix_UB_23      0.0236858000
_diffrn_orient_matrix_UB_31      0.0593029000
_diffrn_orient_matrix_UB_32      0.0012572000
_diffrn_orient_matrix_UB_33      0.0146979000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1900
_diffrn_reflns_av_unetI/netI     0.1406
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            229505
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.551
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    22.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.30d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.116
_exptl_crystal_description       block
_exptl_crystal_F_000             23744
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.511
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1997
_refine_ls_number_reflns         68154
_refine_ls_number_restraints     643
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.2006
_refine_ls_R_factor_gt           0.1206
_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          0.3328
_refine_ls_wR_factor_ref         0.3960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29602
_reflns_number_total             68154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01767k2.cif
_cod_data_source_block           171002b_sq_s
_cod_depositor_comments          'Adding full bibliography for 7121468.cif.'
_cod_original_cell_volume        38551(3)
_cod_database_code               7121468
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CSAg
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.395
_diffrn_oxdiff_ac3_digest_frames
;
01c78a754945ddd83151c192aab65a718b0087589c8
;
_diffrn_oxdiff_ac3_digest_hkl
;
01f54dd18ffd8f0f6d01267641171a459373ae
;
_reflns_odcompleteness_completeness 98.88
_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
 C76-C73
 1.55 with sigma of 0.01
 C73-C71
 1.55 with sigma of 0.01
 C76-C71
 2.35 with sigma of 0.01
 C43-C46
 1.55 with sigma of 0.01
 C41-C43
 1.55 with sigma of 0.01
 C46-C41
 2.35 with sigma of 0.01
 C172-C174
 1.55 with sigma of 0.01
 C66-C64
 1.55 with sigma of 0.01
 C62-C64
 1.55 with sigma of 0.01
 C62-C66
 2.35 with sigma of 0.01
 C134-C135
 1.55 with sigma of 0.01
 C133-C134
 1.55 with sigma of 0.01
 C134-C136
 1.55 with sigma of 0.01
 C132-C134
 1.55 with sigma of 0.01
 C136-C135
 2.35 with sigma of 0.01
 C133-C135
 2.35 with sigma of 0.01
 C133-C136
 2.35 with sigma of 0.01
 C136-C132
 2.35 with sigma of 0.01
 C133-C132
 2.35 with sigma of 0.01
 C135-C132
 2.35 with sigma of 0.01
 C191-C194
 1.55 with sigma of 0.01
 C194-C195
 1.55 with sigma of 0.01
 C194-C196
 1.55 with sigma of 0.01
 C195-C194
 1.55 with sigma of 0.01
 C196-C194
 1.55 with sigma of 0.01
 C194-C193
 1.55 with sigma of 0.01
 C191-C195
 2.35 with sigma of 0.01
 C191-C196
 2.35 with sigma of 0.01
 C191-C193
 2.35 with sigma of 0.01
 C196-C195
 2.35 with sigma of 0.01
 C196-C193
 2.35 with sigma of 0.01
 C193-C195
 2.35 with sigma of 0.01
 C56-C54
 2.35 with sigma of 0.01
 C52-C54
 2.35 with sigma of 0.01
 C56-C52
 2.35 with sigma of 0.01
 C53-C56
 1.55 with sigma of 0.01
 C54-C53
 1.55 with sigma of 0.01
 C52-C53
 1.55 with sigma of 0.01
 C204-C201
 1.55 with sigma of 0.01
 C123-C125
 2.35 with sigma of 0.01
 C125-C121
 2.35 with sigma of 0.01
 C123-C121
 2.35 with sigma of 0.01
 C125-C124
 1.55 with sigma of 0.01
 C124-C123
 1.55 with sigma of 0.01
 C121-C124
 1.55 with sigma of 0.01
 C212-C215
 1.55 with sigma of 0.01
 C84-C86
 1.55 with sigma of 0.01
 C144-C141
 2.35 with sigma of 0.01
 C141-C143
 1.55 with sigma of 0.01
 C144-C143
 1.55 with sigma of 0.01
 C106-C103
 1.55 with sigma of 0.01
 C103-C101
 1.55 with sigma of 0.01
 C106-C101
 2.35 with sigma of 0.01
 O2-C1
 1.25 with sigma of 0.01
 C1-O2A
 1.25 with sigma of 0.01
 C235-C238
 2.35 with sigma of 0.01
 C237-C235
 2.35 with sigma of 0.01
 N1-C306
 1.5 with sigma of 0.01
 N1-C305
 1.5 with sigma of 0.01
 C305-C306
 2.35 with sigma of 0.01
 C11-C227
 1.55 with sigma of 0.01
 O32-C229
 2.3 with sigma of 0.01
 C229-O31
 2.3 with sigma of 0.01
 C163-C161
 1.55 with sigma of 0.01
 C33-C30
 1.55 with sigma of 0.01
 C1-O1A
 1.25 with sigma of 0.01
 C1-O1
 1.25 with sigma of 0.01
 C81-C84
 1.55 with sigma of 0.01
 C81-C86
 2.35 with sigma of 0.01
 C227-C10A
 1.55 with sigma of 0.01
 C206-C204
 1.55 with sigma of 0.01
 C206-C201
 2.35 with sigma of 0.01
 C84-C83
 1.55 with sigma of 0.01
 C86-C83
 2.35 with sigma of 0.01
 C81-C83
 2.35 with sigma of 0.01
 C34-C30
 2.35 with sigma of 0.01
 C33-C34
 1.55 with sigma of 0.01
 C55-C56
 2.35 with sigma of 0.01
 C55-C54
 2.35 with sigma of 0.01
 C55-C52
 2.35 with sigma of 0.01
 C55-C53
 1.55 with sigma of 0.01
 C215-C216
 1.55 with sigma of 0.01
 C212-C216
 2.35 with sigma of 0.01
 C30-C36
 2.35 with sigma of 0.01
 C33-C36
 1.55 with sigma of 0.01
 C34-C36
 2.35 with sigma of 0.01
 C163-C164
 1.55 with sigma of 0.01
 C161-C164
 2.35 with sigma of 0.01
 C73-C75
 1.55 with sigma of 0.01
 C76-C75
 2.35 with sigma of 0.01
 C75-C71
 2.35 with sigma of 0.01
 C30-C35
 2.35 with sigma of 0.01
 C33-C35
 1.55 with sigma of 0.01
 C35-C34
 2.35 with sigma of 0.01
 C35-C36
 2.35 with sigma of 0.01
 C24-C26
 2.35 with sigma of 0.01
 C227-C8A
 1.55 with sigma of 0.01
 C166-C163
 1.55 with sigma of 0.01
 C166-C161
 2.35 with sigma of 0.01
 C166-C164
 2.35 with sigma of 0.01
 C103-C105
 1.55 with sigma of 0.01
 C105-C106
 2.35 with sigma of 0.01
 C101-C105
 2.35 with sigma of 0.01
 C65-C64
 1.55 with sigma of 0.01
 C65-C66
 2.35 with sigma of 0.01
 C62-C65
 2.35 with sigma of 0.01
 C146-C144
 2.35 with sigma of 0.01
 C141-C146
 2.35 with sigma of 0.01
 C146-C143
 1.55 with sigma of 0.01
 C64-C63
 1.55 with sigma of 0.01
 C66-C63
 2.35 with sigma of 0.01
 C62-C63
 2.35 with sigma of 0.01
 C65-C63
 2.35 with sigma of 0.01
 C84-C85
 1.55 with sigma of 0.01
 C86-C85
 2.35 with sigma of 0.01
 C85-C81
 2.35 with sigma of 0.01
 C85-C83
 2.35 with sigma of 0.01
 C43-C45
 1.55 with sigma of 0.01
 C41-C45
 2.35 with sigma of 0.01
 C45-C46
 2.35 with sigma of 0.01
 C227-C10
 1.55 with sigma of 0.01
 C10-C10A
 1.55 with sigma of 0.01
 C10-C8A
 1.55 with sigma of 0.01
 C44-C43
 1.55 with sigma of 0.01
 C44-C41
 2.35 with sigma of 0.01
 C44-C46
 2.35 with sigma of 0.01
 C45-C44
 2.35 with sigma of 0.01
 C104-C103
 1.55 with sigma of 0.01
 C106-C104
 2.35 with sigma of 0.01
 C104-C101
 2.35 with sigma of 0.01
 C105-C104
 2.35 with sigma of 0.01
 C176-C172
 2.35 with sigma of 0.01
 C174-C176
 1.55 with sigma of 0.01
 C9-C227
 1.55 with sigma of 0.01
 C10A-C9
 1.55 with sigma of 0.01
 C145-C144
 2.35 with sigma of 0.01
 C141-C145
 2.35 with sigma of 0.01
 C143-C145
 1.55 with sigma of 0.01
 C146-C145
 2.35 with sigma of 0.01
 C74-C73
 1.55 with sigma of 0.01
 C76-C74
 2.35 with sigma of 0.01
 C74-C71
 2.35 with sigma of 0.01
 C74-C75
 2.35 with sigma of 0.01
 C125-C126
 2.35 with sigma of 0.01
 C123-C126
 2.35 with sigma of 0.01
 C126-C121
 2.35 with sigma of 0.01
 C124-C126
 1.55 with sigma of 0.01
 N1-C307
 1.5 with sigma of 0.01
 C305-C307
 2.35 with sigma of 0.01
 C306-C307
 2.35 with sigma of 0.01
 C203-C204
 1.55 with sigma of 0.01
 C203-C201
 2.35 with sigma of 0.01
 C206-C203
 2.35 with sigma of 0.01
 C172-C173
 2.35 with sigma of 0.01
 C173-C174
 1.55 with sigma of 0.01
 C176-C173
 2.35 with sigma of 0.01
 C227-C8
 1.55 with sigma of 0.01
 C8A-C8
 1.55 with sigma of 0.01
 C204-C205
 1.55 with sigma of 0.01
 C201-C205
 2.35 with sigma of 0.01
 C205-C206
 2.35 with sigma of 0.01
 C205-C203
 2.35 with sigma of 0.01
 C213-C215
 1.55 with sigma of 0.01
 C213-C212
 2.35 with sigma of 0.01
 C216-C213
 2.35 with sigma of 0.01
 C227-C9A
 1.55 with sigma of 0.01
 C9-C9A
 1.55 with sigma of 0.01
 C8-C9A
 1.55 with sigma of 0.01
 C175-C172
 2.35 with sigma of 0.01
 C175-C174
 1.55 with sigma of 0.01
 C175-C176
 2.35 with sigma of 0.01
 C173-C175
 2.35 with sigma of 0.01
 C215-C214
 1.55 with sigma of 0.01
 C214-C212
 2.35 with sigma of 0.01
 C214-C216
 2.35 with sigma of 0.01
 C213-C214
 2.35 with sigma of 0.01
 C26-C25
 2.35 with sigma of 0.01
 C24-C25
 2.35 with sigma of 0.01
 C165-C163
 1.55 with sigma of 0.01
 C165-C161
 2.35 with sigma of 0.01
 C164-C165
 2.35 with sigma of 0.01
 C165-C166
 2.35 with sigma of 0.01
 C26-C22
 2.35 with sigma of 0.01
 C26-C23
 1.55 with sigma of 0.01
 C22-C24
 2.35 with sigma of 0.01
 C23-C24
 1.55 with sigma of 0.01
 C22-C25
 2.35 with sigma of 0.01
 C23-C25
 1.55 with sigma of 0.01
 C22-C23
 1.55 with sigma of 0.01
 C277-C278
 1.55 with sigma of 0.01
 C284-C285
 1.55 with sigma of 0.01
 C9A-C10A
 2.35 with sigma of 0.01
 C9A-C8A
 2.35 with sigma of 0.01
 C10A-C8A
 2.35 with sigma of 0.01
 C9-C8
 2.35 with sigma of 0.01
 C8-C10
 2.35 with sigma of 0.01
 C10-C9
 2.35 with sigma of 0.01
3. Restrained planarity
 O31, O32, C228, C229
 with sigma of 0.01
 C228, C230, C229, C231
 with sigma of 0.01
 O19, O20, C263, C264
 with sigma of 0.01
 O39, O40, C249, C250, C253, C251
 with sigma of 0.01
 C29, C30, C31, C33
 with sigma of 0.01
 O1, O2A, C1, C2A
 with sigma of 0.01
 O47, N1, C305, C306, C307
 with sigma of 0.01
 C8, C8A, C9, C9A, C10, C10A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
O31 \\sim O32 \\sim C228: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.08
O1 \\sim O1A \\sim O2 \\sim O2A \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7
\\sim O8 \\sim O9 \\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15
\\sim O16 \\sim O17 \\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23
\\sim O24 \\sim O25 \\sim O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31
\\sim O32 \\sim O33 \\sim O34 \\sim O35 \\sim O36 \\sim O37 \\sim O38 \\sim O39
\\sim O40 \\sim O41 \\sim O42 \\sim O43 \\sim O44 \\sim O45 \\sim O46 \\sim O47
\\sim O49 \\sim O1W: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.08
O47 \\sim N1 \\sim C305 \\sim C306 \\sim C307: within 1.7A with sigma of 0.004
and sigma for terminal atoms of 0.08
C3 \\sim C6 \\sim C6 \\sim C6 \\sim C3A \\sim C3A \\sim C3A \\sim C10A \\sim
C10A \\sim C11 \\sim C11 \\sim C16 \\sim C16 \\sim C16 \\sim C15 \\sim C15
\\sim C15 \\sim C18 \\sim C19 \\sim C19 \\sim C21 \\sim C21 \\sim C22 \\sim C22
\\sim C28 \\sim C28 \\sim C28 \\sim C30 \\sim C30 \\sim C30 \\sim C37 \\sim C38
\\sim C38 \\sim C38 \\sim C41 \\sim C41 \\sim C41 \\sim C41 \\sim C45 \\sim C45
\\sim C52 \\sim C52 \\sim C52 \\sim C49 \\sim C49 \\sim C49 \\sim C49 \\sim C54
\\sim C57 \\sim C57 \\sim C59 \\sim C59 \\sim C59 \\sim C59 \\sim C59 \\sim C63
\\sim C63 \\sim C64 \\sim C69 \\sim C69 \\sim C69 \\sim C71 \\sim C71 \\sim C71
\\sim C72 \\sim C72 \\sim C72 \\sim C77 \\sim C78 \\sim C84 \\sim C84 \\sim C85
\\sim C85 \\sim C85 \\sim C85 \\sim C87 \\sim C87 \\sim C87 \\sim C90 \\sim C91
\\sim C91 \\sim C91 \\sim C88 \\sim C88 \\sim C88 \\sim C94 \\sim C98 \\sim C98
\\sim C98 \\sim C101 \\sim C101 \\sim C101 \\sim C101 \\sim C99 \\sim C97 \\sim
C97 \\sim C107 \\sim C108 \\sim C108 \\sim C112 \\sim C112 \\sim C111 \\sim
C110 \\sim C110 \\sim C110 \\sim C115 \\sim C122 \\sim C122 \\sim C122 \\sim
C121 \\sim C120 \\sim C120 \\sim C120 \\sim C119 \\sim C119 \\sim C119 \\sim
C117 \\sim C117 \\sim C123 \\sim C124 \\sim C124 \\sim C124 \\sim C131 \\sim
C131 \\sim C131 \\sim C131 \\sim C128 \\sim C128 \\sim C128 \\sim C128 \\sim
C127 \\sim C127 \\sim C129 \\sim C130 \\sim C135 \\sim C141 \\sim C141 \\sim
C141 \\sim C141 \\sim C141 \\sim C142 \\sim C142 \\sim C142 \\sim C137 \\sim
C137 \\sim C139 \\sim C139 \\sim C140 \\sim C140 \\sim C140 \\sim C140 \\sim
C147 \\sim C147 \\sim C149 \\sim C149 \\sim C152 \\sim C152 \\sim C152 \\sim
C150 \\sim C150 \\sim C150 \\sim C148 \\sim C158 \\sim C159 \\sim C159 \\sim
C162 \\sim C162 \\sim C157 \\sim C157 \\sim C172 \\sim C172 \\sim C172 \\sim
C172 \\sim C179 \\sim C179 \\sim C179 \\sim C180 \\sim C180 \\sim C181 \\sim
C181 \\sim C184 \\sim C184 \\sim C184 \\sim C187 \\sim C187 \\sim C187 \\sim
C187 \\sim C190 \\sim C189 \\sim C189 \\sim C189 \\sim C189 \\sim C197 \\sim
C197 \\sim C200 \\sim C200 \\sim C200 \\sim C200 \\sim C202 \\sim C202 \\sim
C202 \\sim C209 \\sim C209 \\sim C209 \\sim C209 \\sim C212 \\sim C212 \\sim
C211 \\sim C211 \\sim C211 \\sim C211 \\sim C208 \\sim C208 \\sim C208 \\sim
C208 \\sim C217 \\sim C220 \\sim C220 \\sim C222 \\sim C222 \\sim C222 \\sim
C222 \\sim C221 \\sim C221 \\sim C218 \\sim C223 \\sim C223 \\sim C224 \\sim
C224 \\sim C225 \\sim C225 \\sim C226 \\sim C226 \\sim C234 \\sim C234 \\sim
C234 \\sim C235 \\sim C235 \\sim C238 \\sim C238 \\sim C238 \\sim C238 \\sim
C238 \\sim C242 \\sim C242 \\sim C245 \\sim C245 \\sim C245 \\sim C253 \\sim
C253 \\sim C253 \\sim C253 \\sim C263 \\sim C263 \\sim C266 \\sim C266 \\sim
C266 \\sim C270 \\sim C270 \\sim C271 \\sim C271 \\sim C276 \\sim C285 \\sim
C285 \\sim C285 \\sim C285 \\sim C291 \\sim C292 \\sim C292 \\sim C293 \\sim
C293 \\sim C300 \\sim C300 \\sim C300 \\sim C299 \\sim C299: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.08
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C2A \\sim C3A
\\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8 \\sim C8A \\sim C9 \\sim C9A
\\sim C10 \\sim C10A \\sim C14 \\sim C13 \\sim C12 \\sim C11 \\sim C16 \\sim
C15 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim
C24 \\sim C25 \\sim C26 \\sim C32 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C42 \\sim
C41 \\sim C40 \\sim C39 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C48 \\sim
C51 \\sim C52 \\sim C50 \\sim C49 \\sim C47 \\sim C53 \\sim C54 \\sim C55 \\sim
C56 \\sim C58 \\sim C57 \\sim C59 \\sim C61 \\sim C62 \\sim C60 \\sim C63 \\sim
C64 \\sim C65 \\sim C66 \\sim C68 \\sim C67 \\sim C69 \\sim C70 \\sim C71 \\sim
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C79 \\sim C80 \\sim
C81 \\sim C82 \\sim C78 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C88 \\sim C93 \\sim C94 \\sim C95 \\sim
C96 \\sim C98 \\sim C102 \\sim C101 \\sim C100 \\sim C99 \\sim C97 \\sim C103
\\sim C104 \\sim C105 \\sim C106 \\sim C107 \\sim C108 \\sim C112 \\sim C111
\\sim C110 \\sim C109 \\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C122
\\sim C121 \\sim C120 \\sim C119 \\sim C117 \\sim C118 \\sim C123 \\sim C124
\\sim C125 \\sim C126 \\sim C131 \\sim C128 \\sim C127 \\sim C129 \\sim C130
\\sim C132 \\sim C133 \\sim C134 \\sim C135 \\sim C136 \\sim C141 \\sim C142
\\sim C138 \\sim C137 \\sim C139 \\sim C140 \\sim C143 \\sim C144 \\sim C145
\\sim C146 \\sim C147 \\sim C149 \\sim C152 \\sim C151 \\sim C150 \\sim C148
\\sim C153 \\sim C154 \\sim C155 \\sim C156 \\sim C158 \\sim C159 \\sim C162
\\sim C161 \\sim C160 \\sim C157 \\sim C163 \\sim C164 \\sim C165 \\sim C166
\\sim C170 \\sim C172 \\sim C171 \\sim C169 \\sim C167 \\sim C168 \\sim C173
\\sim C174 \\sim C175 \\sim C176 \\sim C177 \\sim C178 \\sim C179 \\sim C180
\\sim C181 \\sim C182 \\sim C183 \\sim C184 \\sim C185 \\sim C186 \\sim C188
\\sim C187 \\sim C192 \\sim C191 \\sim C190 \\sim C189 \\sim C193 \\sim C194
\\sim C195 \\sim C196 \\sim C199 \\sim C197 \\sim C198 \\sim C200 \\sim C201
\\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim C207 \\sim C209
\\sim C210 \\sim C212 \\sim C211 \\sim C208 \\sim C213 \\sim C214 \\sim C215
\\sim C216 \\sim C217 \\sim C219 \\sim C220 \\sim C222 \\sim C221 \\sim C218
\\sim C223 \\sim C224 \\sim C225 \\sim C226 \\sim C227 \\sim C228 \\sim C230
\\sim C229 \\sim C231 \\sim C233 \\sim C234 \\sim C232 \\sim C235 \\sim C238
\\sim C239 \\sim C241 \\sim C240 \\sim C237 \\sim C236 \\sim C242 \\sim C244
\\sim C248 \\sim C247 \\sim C246 \\sim C245 \\sim C243 \\sim C249 \\sim C250
\\sim C253 \\sim C254 \\sim C255 \\sim C252 \\sim C251 \\sim C256 \\sim C257
\\sim C258 \\sim C262 \\sim C261 \\sim C260 \\sim C259 \\sim C263 \\sim C265
\\sim C269 \\sim C268 \\sim C267 \\sim C266 \\sim C264 \\sim C270 \\sim C271
\\sim C273 \\sim C274 \\sim C276 \\sim C275 \\sim C272 \\sim C277 \\sim C278
\\sim C279 \\sim C281 \\sim C283 \\sim C282 \\sim C280 \\sim C284 \\sim C286
\\sim C290 \\sim C289 \\sim C288 \\sim C287 \\sim C285 \\sim C291 \\sim C292
\\sim C293 \\sim C297 \\sim C296 \\sim C295 \\sim C294 \\sim C298 \\sim C304
\\sim C303 \\sim C302 \\sim C301 \\sim C300 \\sim C299 \\sim C305 \\sim C306
\\sim C307: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: Ag1(0.5) Ag1A(0.5) Ag2(0.3) Ag2A(0.7) Ag3(0.2) Ag3A(0.8) O1(0.5)
 O1A(0.5) O2(0.5) O2A(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C2A(0.5) C3A(0.5) H3A(0.5) C4A(0.5)
 H4A(0.5) C5A(0.5) H5A(0.5) C6A(0.5) H6A(0.5) C7A(0.5) H7A(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(0.5)
 H9A(0.5) H9B(0.5) H9C(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) H10C(0.5) C10A(0.5) H10D(0.5) H10E(0.5) H10F(0.5)
6.a Riding coordinates:
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F), C116(H11G,H11H,H11I), C307(H30D,
 H30E,H30F)
6.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C55(H55A,
 H55B,H55C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C83(H83A,H83B,H83C), C85(H85A,H85B,
 H85C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C104(H10G,H10H,H10I),
 C105(H10J,H10K,H10L), C115(H11D,H11E,H11F), C126(H12G,H12H,H12I), C145(H14D,
 H14E,H14F), C146(H14G,H14H,H14I), C155(H15D,H15E,H15F), C156(H15G,H15H,H15I),
 C164(H16A,H16B,H16C), C165(H16D,H16E,H16F), C166(H16G,H16H,H16I), C173(H17A,
 H17B,H17C), C175(H17D,H17E,H17F), C176(H17G,H17H,H17I), C203(H20A,H20B,H20C),
 C205(H20D,H20E,H20F), C206(H20G,H20H,H20I), C213(H21A,H21B,H21C), C214(H21D,
 H21E,H21F), C216(H21G,H21H,H21I)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C3A(H3A), C4A(H4A), C5A(H5A),
 C6A(H6A), C7A(H7A), C13(H13), C12(H12), C16(H16), C15(H15), C18(H18), C19(H19),
  C20(H20), C21(H21), C32(H32), C28(H28), C29(H29), C31(H31), C38(H38),
 C42(H42), C40(H40), C39(H39), C48(H48), C51(H51), C50(H50), C49(H49), C58(H58),
  C59(H59), C61(H61), C60(H60), C68(H68), C69(H69), C70(H70), C72(H72),
 C79(H79), C80(H80), C82(H82), C78(H78), C89(H89), C90(H90), C92(H92), C88(H88),
  C98(H98), C102(H102), C100(H100), C99(H99), C108(H108), C112(H112),
 C110(H110), C109(H109), C122(H122), C120(H120), C119(H119), C118(H118),
 C131(H131), C128(H128), C129(H129), C130(H130), C142(H142), C138(H138),
 C139(H139), C140(H140), C149(H149), C152(H152), C150(H150), C148(H148),
 C159(H159), C162(H162), C160(H160), C157(H157), C170(H170), C171(H171),
 C169(H169), C168(H168), C177(H177), C179(H179), C180(H180), C182(H182),
 C187(H187), C192(H192), C190(H190), C189(H189), C199(H199), C198(H198),
 C200(H200), C202(H202), C209(H209), C210(H210), C211(H211), C208(H208),
 C219(H219), C220(H220), C221(H221), C218(H218), C230(H230), C231(H231),
 C233(H233), C234(H234), C232(H232), C238(H238), C239(H239), C241(H241),
 C240(H240), C237(H237), C244(H244), C248(H248), C247(H247), C246(H246),
 C245(H245), C253(H253), C254(H254), C255(H255), C252(H252), C251(H251),
 C258(H258), C262(H262), C261(H261), C260(H260), C259(H259), C265(H265),
 C269(H269), C268(H268), C267(H267), C266(H266), C273(H273), C274(H274),
 C276(H276), C275(H275), C272(H272), C279(H279), C281(H281), C283(H283),
 C282(H282), C280(H280), C286(H286), C290(H290), C289(H289), C288(H288),
 C287(H287), C293(H293), C297(H297), C296(H296), C295(H295), C294(H294),
 C304(H304), C303(H303), C302(H302), C301(H301), C300(H300), C305(H305)
6.d Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7), C2A(C3A,C4A,C5A,C6A,C7A), C14(C13,C12,C11,C16,C15),
 C32(C27,C28,C29,C30,C31), C37(C38,C42,C41,C40,C39), C48(C51,C52,C50,C49,C47),
 C58(C57,C59,C61,C62,C60), C68(C67,C69,C70,C71,C72), C77(C79,C80,C81,C82,C78),
 C87(C89,C90,C91,C92,C88), C98(C102,C101,C100,C99,C97), C107(C108,C112,C111,
 C110,C109), C122(C121,C120,C119,C117,C118), C131(C128,C127,C129,C130,C132),
 C141(C142,C138,C137,C139,C140), C147(C149,C152,C151,C150,C148), C158(C159,C162,
 C161,C160,C157), C170(C172,C171,C169,C167,C168), C188(C187,C192,C191,C190,
 C189), C199(C197,C198,C200,C201,C202), C207(C209,C210,C212,C211,C208),
 C217(C219,C220,C222,C221,C218), C230(C229,C231,C233,C234,C232), C238(C239,C241,
 C240,C237,C236), C244(C248,C247,C246,C245,C243), C250(C253,C254,C255,C252,
 C251), C257(C258,C262,C261,C260,C259), C265(C269,C268,C267,C266,C264),
 C271(C273,C274,C276,C275,C272), C278(C279,C281,C283,C282,C280), C286(C290,C289,
 C288,C287,C285), C292(C293,C297,C296,C295,C294), C304(C303,C302,C301,C300,C299)
6.e Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C66(H66A,H66B,H66C), C86(H86A,H86B,H86C), C96(H96A,H96B,H96C),
 C106(H10M,H10N,H10O), C113(H11A,H11B,H11C), C123(H12A,H12B,H12C), C125(H12D,
 H12E,H12F), C133(H13A,H13B,H13C), C135(H13D,H13E,H13F), C136(H13G,H13H,H13I),
 C144(H14A,H14B,H14C), C153(H15A,H15B,H15C), C183(H18A,H18B,H18C), C185(H18D,
 H18E,H18F), C186(H18G,H18H,H18I), C193(H19A,H19B,H19C), C195(H19D,H19E,H19F),
 C196(H19G,H19H,H19I), C224(H22A,H22B,H22C), C225(H22D,H22E,H22F), C226(H22G,
 H22H,H22I), C306(H30A,H30B,H30C)
;
_shelx_res_checksum              6671
_shelx_fab_checksum              74299
_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 5.610
_oxdiff_exptl_absorpt_empirical_full_min 0.368