A novel geometric structure of a nanocluster with an irregular kernel: Ag<sub>30</sub>Cu<sub>14</sub>(TPP)<sub>4</sub>(SR)<sub>28</sub>.
Li, Jiale; Li, Hao; Yu, Haizhu; Chai, Jinsong; Li, Qinzhen; Song, Yongbo; Zhang, Zhongjie; Zhu, Manzhou; Dalton transactions (Cambridge, England : 2003) 49 (2020) 7684–7687; doi:10.1039/d0dt01142h

data_7704498
_publ_section_title
;
 A novel geometric structure of a nanocluster with an irregular kernel:
 Ag<sub>30</sub>Cu<sub>14</sub>(TPP)<sub>4</sub>(SR)<sub>28</sub>.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7684
_journal_page_last               7687
_journal_paper_doi               10.1039/d0dt01142h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C268 H256 Ag30 Cu14 P4 S28'
_chemical_formula_sum            'C268 H256 Ag30 Cu14 P4 S28'
_chemical_formula_weight         8623.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-05-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-18 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                96.042(5)
_cell_angle_beta                 91.353(5)
_cell_angle_gamma                112.889(5)
_cell_formula_units_Z            2
_cell_length_a                   21.347(9)
_cell_length_b                   22.304(9)
_cell_length_c                   34.107(14)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.17
_cell_volume                     14840(11)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1522
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            109254
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.250
_diffrn_reflns_theta_min         0.602
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.168
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1506 before and 0.0815 after correction. The Ratio of minimum to maximum transmission is 0.6101. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       block
_exptl_crystal_F_000             8376
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.360
_refine_diff_density_min         -2.156
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2963
_refine_ls_number_reflns         58224
_refine_ls_number_restraints     3218
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2839
_refine_ls_wR_factor_ref         0.3203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29792
_reflns_number_total             58224
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01142h2.cif
_cod_data_source_block           ljl
_cod_depositor_comments          'Adding full bibliography for 7704498.cif.'
_cod_database_code               7704498
_shelx_shelxl_version_number     2018/3
_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
 C8QA-C3KA
 1.48 with sigma of 0.01
3. Restrained planarity
 C2EA, C2KA, C3KA, C8QA
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10
\\sim C12 \\sim C13 \\sim C79 \\sim C6PA \\sim C5PA \\sim C8OA \\sim C6NA \\sim
C14 \\sim C15 \\sim C9QA \\sim C16 \\sim C64 \\sim C6DA \\sim C7DA \\sim C0LA
\\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C2RA \\sim C22 \\sim C23 \\sim
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C39 \\sim C45 \\sim C3HA \\sim C9JA
\\sim C0KA \\sim C2HA \\sim C40 \\sim C42 \\sim C43 \\sim C3GA \\sim C4GA \\sim
C6OA \\sim C5GA \\sim C32 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50
\\sim C21 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C58 \\sim C59
\\sim C60 \\sim C61 \\sim C62 \\sim C66 \\sim C67 \\sim C69 \\sim C70 \\sim C38
\\sim C4AA \\sim C3NA \\sim C5AA \\sim C6AA \\sim C71 \\sim C74 \\sim C75 \\sim
C76 \\sim C77 \\sim C78 \\sim C81 \\sim C82 \\sim C83 \\sim C0NA \\sim C1NA
\\sim C0PA \\sim C1PA \\sim C2NA \\sim C84 \\sim C85 \\sim C86 \\sim C88 \\sim
C89 \\sim C90 \\sim C91 \\sim C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim
C97 \\sim C98 \\sim C99 \\sim C6CA \\sim C6EA \\sim C4DA \\sim C8AA \\sim C5FA
\\sim C6HA \\sim C7EA \\sim C3FA \\sim C4HA \\sim C0DA \\sim C7CA \\sim C1CA
\\sim C9AA \\sim C9CA \\sim C6FA \\sim C1DA \\sim C2CA \\sim C9EA \\sim C4EA
\\sim C2GA \\sim C0CA \\sim C8DA \\sim C3CA \\sim C3BA \\sim C5DA \\sim C0AA
\\sim C0GA \\sim C7AA \\sim C37 \\sim C3EA \\sim C41 \\sim C9FA \\sim C2EA
\\sim C3KA \\sim C2KA \\sim C11 \\sim C57 \\sim C1EA \\sim C2DA \\sim C9DA
\\sim C2BA \\sim C7BA \\sim C1AA \\sim C0BA \\sim C5EA \\sim C4BA \\sim C8BA
\\sim C3AA \\sim C5HA \\sim C5BA \\sim C7FA \\sim C6BA \\sim C9BA \\sim C8FA
\\sim C5CA \\sim C80 \\sim C1BA \\sim C4FA \\sim C9GA \\sim C72 \\sim C0HA
\\sim C1HA \\sim C9NA \\sim C8GA \\sim C1FA \\sim C2FA \\sim C87 \\sim C8CA
\\sim C4CA \\sim C1GA \\sim C2AA \\sim C3DA \\sim C0FA \\sim C8EA \\sim C6GA
\\sim C3JA \\sim C8KA \\sim C3MA \\sim C3LA \\sim C2IA \\sim C4OA \\sim C2JA
\\sim C3OA \\sim C5OA \\sim C2LA \\sim C0IA \\sim C1KA \\sim C1JA \\sim C6MA
\\sim C6KA \\sim C7HA \\sim C2OA \\sim C4KA \\sim C4JA \\sim C0OA \\sim C5MA
\\sim C1OA \\sim C4NA \\sim C5LA \\sim C1IA \\sim C9LA \\sim C7NA \\sim C5KA
\\sim C7KA \\sim C1MA \\sim C5JA \\sim C5NA \\sim C9OA \\sim C7MA \\sim C8JA
\\sim C8IA \\sim C9KA \\sim C9HA \\sim C8MA \\sim C8NA \\sim C6JA \\sim C7OA
\\sim C7JA \\sim C3IA \\sim C4IA \\sim C6IA \\sim C2QA \\sim C7IA \\sim C5IA
\\sim C9IA \\sim C9MA \\sim C4MA \\sim C4LA \\sim C0JA \\sim C6LA \\sim C0RA
\\sim C7LA \\sim C8LA \\sim C7GA \\sim C65 \\sim C8HA \\sim C0MA \\sim C2MA
\\sim C3PA \\sim C2PA \\sim C7QA \\sim C4PA \\sim C5QA \\sim C7PA \\sim C9PA
\\sim C4QA \\sim C0QA \\sim C1QA \\sim C73 \\sim C44 \\sim C0EA \\sim C1LA
\\sim C6QA \\sim C8QA \\sim C3QA \\sim C8PA \\sim C1RA: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C79) \\sim Ueq, Uanis(C6PA) \\sim Ueq, Uanis(C5PA) \\sim Ueq, Uanis(C8OA)
\\sim Ueq, Uanis(C6NA) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C9QA) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C6DA)
\\sim Ueq, Uanis(C7DA) \\sim Ueq, Uanis(C0LA) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C2RA)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C3HA) \\sim Ueq,
Uanis(C9JA) \\sim Ueq, Uanis(C0KA) \\sim Ueq, Uanis(C2HA) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C3GA) \\sim Ueq,
Uanis(C4GA) \\sim Ueq, Uanis(C6OA) \\sim Ueq, Uanis(C5GA) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C66) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C3NA) \\sim Ueq, Uanis(C5AA) \\sim Ueq,
Uanis(C6AA) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq,
Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C0NA)
\\sim Ueq, Uanis(C1NA) \\sim Ueq, Uanis(C0PA) \\sim Ueq, Uanis(C1PA) \\sim Ueq,
Uanis(C2NA) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97) \\sim Ueq,
Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C6CA) \\sim Ueq, Uanis(C6EA)
\\sim Ueq, Uanis(C4DA) \\sim Ueq, Uanis(C8AA) \\sim Ueq, Uanis(C5FA) \\sim Ueq,
Uanis(C6HA) \\sim Ueq, Uanis(C7EA) \\sim Ueq, Uanis(C3FA) \\sim Ueq,
Uanis(C4HA) \\sim Ueq, Uanis(C0DA) \\sim Ueq, Uanis(C7CA) \\sim Ueq,
Uanis(C1CA) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C9CA) \\sim Ueq,
Uanis(C6FA) \\sim Ueq, Uanis(C1DA) \\sim Ueq, Uanis(C2CA) \\sim Ueq,
Uanis(C9EA) \\sim Ueq, Uanis(C4EA) \\sim Ueq, Uanis(C2GA) \\sim Ueq,
Uanis(C0CA) \\sim Ueq, Uanis(C8DA) \\sim Ueq, Uanis(C3CA) \\sim Ueq,
Uanis(C3BA) \\sim Ueq, Uanis(C5DA) \\sim Ueq, Uanis(C0AA) \\sim Ueq,
Uanis(C0GA) \\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C3EA)
\\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C9FA) \\sim Ueq, Uanis(C2EA) \\sim Ueq,
Uanis(C3KA) \\sim Ueq, Uanis(C2KA) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C1EA) \\sim Ueq, Uanis(C2DA) \\sim Ueq, Uanis(C9DA) \\sim Ueq,
Uanis(C2BA) \\sim Ueq, Uanis(C7BA) \\sim Ueq, Uanis(C1AA) \\sim Ueq,
Uanis(C0BA) \\sim Ueq, Uanis(C5EA) \\sim Ueq, Uanis(C4BA) \\sim Ueq,
Uanis(C8BA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C5HA) \\sim Ueq,
Uanis(C5BA) \\sim Ueq, Uanis(C7FA) \\sim Ueq, Uanis(C6BA) \\sim Ueq,
Uanis(C9BA) \\sim Ueq, Uanis(C8FA) \\sim Ueq, Uanis(C5CA) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C4FA) \\sim Ueq, Uanis(C9GA) \\sim Ueq,
Uanis(C72) \\sim Ueq, Uanis(C0HA) \\sim Ueq, Uanis(C1HA) \\sim Ueq, Uanis(C9NA)
\\sim Ueq, Uanis(C8GA) \\sim Ueq, Uanis(C1FA) \\sim Ueq, Uanis(C2FA) \\sim Ueq,
Uanis(C87) \\sim Ueq, Uanis(C8CA) \\sim Ueq, Uanis(C4CA) \\sim Ueq, Uanis(C1GA)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3DA) \\sim Ueq, Uanis(C0FA) \\sim Ueq,
Uanis(C8EA) \\sim Ueq, Uanis(C6GA) \\sim Ueq, Uanis(C3JA) \\sim Ueq,
Uanis(C8KA) \\sim Ueq, Uanis(C3MA) \\sim Ueq, Uanis(C3LA) \\sim Ueq,
Uanis(C2IA) \\sim Ueq, Uanis(C4OA) \\sim Ueq, Uanis(C2JA) \\sim Ueq,
Uanis(C3OA) \\sim Ueq, Uanis(C5OA) \\sim Ueq, Uanis(C2LA) \\sim Ueq,
Uanis(C0IA) \\sim Ueq, Uanis(C1KA) \\sim Ueq, Uanis(C1JA) \\sim Ueq,
Uanis(C6MA) \\sim Ueq, Uanis(C6KA) \\sim Ueq, Uanis(C7HA) \\sim Ueq,
Uanis(C2OA) \\sim Ueq, Uanis(C4KA) \\sim Ueq, Uanis(C4JA) \\sim Ueq,
Uanis(C0OA) \\sim Ueq, Uanis(C5MA) \\sim Ueq, Uanis(C1OA) \\sim Ueq,
Uanis(C4NA) \\sim Ueq, Uanis(C5LA) \\sim Ueq, Uanis(C1IA) \\sim Ueq,
Uanis(C9LA) \\sim Ueq, Uanis(C7NA) \\sim Ueq, Uanis(C5KA) \\sim Ueq,
Uanis(C7KA) \\sim Ueq, Uanis(C1MA) \\sim Ueq, Uanis(C5JA) \\sim Ueq,
Uanis(C5NA) \\sim Ueq, Uanis(C9OA) \\sim Ueq, Uanis(C7MA) \\sim Ueq,
Uanis(C8JA) \\sim Ueq, Uanis(C8IA) \\sim Ueq, Uanis(C9KA) \\sim Ueq,
Uanis(C9HA) \\sim Ueq, Uanis(C8MA) \\sim Ueq, Uanis(C8NA) \\sim Ueq,
Uanis(C6JA) \\sim Ueq, Uanis(C7OA) \\sim Ueq, Uanis(C7JA) \\sim Ueq,
Uanis(C3IA) \\sim Ueq, Uanis(C4IA) \\sim Ueq, Uanis(C6IA) \\sim Ueq,
Uanis(C2QA) \\sim Ueq, Uanis(C7IA) \\sim Ueq, Uanis(C5IA) \\sim Ueq,
Uanis(C9IA) \\sim Ueq, Uanis(C9MA) \\sim Ueq, Uanis(C4MA) \\sim Ueq,
Uanis(C4LA) \\sim Ueq, Uanis(C0JA) \\sim Ueq, Uanis(C6LA) \\sim Ueq,
Uanis(C0RA) \\sim Ueq, Uanis(C7LA) \\sim Ueq, Uanis(C8LA) \\sim Ueq,
Uanis(C7GA) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C8HA) \\sim Ueq, Uanis(C0MA)
\\sim Ueq, Uanis(C2MA) \\sim Ueq, Uanis(C3PA) \\sim Ueq, Uanis(C2PA) \\sim Ueq,
Uanis(C7QA) \\sim Ueq, Uanis(C4PA) \\sim Ueq, Uanis(C5QA) \\sim Ueq,
Uanis(C7PA) \\sim Ueq, Uanis(C9PA) \\sim Ueq, Uanis(C4QA) \\sim Ueq,
Uanis(C0QA) \\sim Ueq, Uanis(C1QA) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C0EA) \\sim Ueq, Uanis(C1LA) \\sim Ueq, Uanis(C6QA) \\sim Ueq,
Uanis(C8QA) \\sim Ueq, Uanis(C3QA) \\sim Ueq, Uanis(C8PA) \\sim Ueq,
Uanis(C1RA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed X: C8QA(0.571469)
 Fixed Y: C8QA(0.32449)
 Fixed Z: C8QA(0.367261)
6.a Riding coordinates:
 C87(H87A,H87B,H87C), C8QA(H8QA,H8QB,H8QC), C8PA(H8PA,H8PB,H8PC)
6.b Me refined with riding coordinates:
 C78(H78A,H78B,H78C), C2CA(H2CA,H2CB,H2CC), C2GA(H2GA,H2GB,H2GC), C3BA(H3BA,
 H3BB,H3BC), C5DA(H5DA,H5DB,H5DC), C41(H41A,H41B,H41C), C4FA(H4FA,H4FB,H4FC),
 C0FA(H0FA,H0FB,H0FC), C1KA(H1KA,H1KB,H1KC), C6MA(H6MA,H6MB,H6MC), C2OA(H2OA,
 H2OB,H2OC), C4KA(H4KA,H4KB,H4KC), C7NA(H7NA,H7NB,H7NC), C8JA(H8JA,H8JB,H8JC),
 C9KA(H9KA,H9KB,H9KC), C8NA(H8NA,H8NB,H8NC), C7OA(H7OA,H7OB,H7OC), C3PA(H3PA,
 H3PB,H3PC), C7QA(H7QA,H7QB,H7QC), C4PA(H4PA,H4PB,H4PC), C5QA(H5QA,H5QB,H5QC),
 C7PA(H7PA,H7PB,H7PC), C4QA(H4QA,H4QB,H4QC), C3QA(H3QA,H3QB,H3QC)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C12(H12), C13(H13), C6PA(H6PA), C5PA(H5PA),
 C8OA(H8OA), C14(H14), C9QA(H9QA), C64(H64), C7DA(H7DA), C0LA(H0LA), C19(H19),
 C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C34(H34), C36(H36),
  C39(H39), C3HA(H3HA), C9JA(H9JA), C0KA(H0KA), C43(H43), C3GA(H3GA),
 C4GA(H4GA), C5GA(H5GA), C47(H47), C48(H48), C21(H21), C52(H52), C54(H54),
 C55(H55), C56(H56), C59(H59), C60(H60), C61(H61), C67(H67), C69(H69), C70(H70),
  C4AA(H4AA), C3NA(H3NA), C5AA(H5AA), C6AA(H6AA), C74(H74), C75(H75), C76(H76),
 C81(H81), C82(H82), C0NA(H0NA), C1NA(H1NA), C0PA(H0PA), C1PA(H1PA), C2NA(H2NA),
  C84(H84), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C94(H94),
 C95(H95), C96(H96), C97(H97), C98(H98), C99(H99), C6CA(H6CA), C4DA(H4DA),
 C8AA(H8AA), C6HA(H6HA), C7EA(H7EA), C4HA(H4HA), C7CA(H7CA), C1CA(H1CA),
 C9AA(H9AA), C9CA(H9CA), C6FA(H6FA), C1DA(H1DA), C9EA(H9EA), C4EA(H4EA),
 C0CA(H0CA), C8DA(H8DA), C0AA(H0AA), C0GA(H0GA), C7AA(H7AA), C37(H37),
 C3EA(H3EA), C2EA(H2EA), C2KA(H2KA), C57(H57), C1EA(H1EA), C2DA(H2DA),
 C9DA(H9DA), C2BA(H2BA), C7BA(H7BA), C1AA(H1AA), C0BA(H0BA), C5EA(H5EA),
 C3AA(H3AA), C5HA(H5HA), C5BA(H5BA), C7FA(H7FA), C9BA(H9BA), C8FA(H8FA),
 C1BA(H1BA), C9GA(H9GA), C72(H72), C0HA(H0HA), C9NA(H9NA), C1FA(H1FA),
 C2FA(H2FA), C8CA(H8CA), C4CA(H4CA), C1GA(H1GA), C2AA(H2AA), C3DA(H3DA),
 C8EA(H8EA), C6GA(H6GA), C3JA(H3JA), C3LA(H3LA), C2IA(H2IA), C4OA(H4OA),
 C2JA(H2JA), C2LA(H2LA), C0IA(H0IA), C1JA(H1JA), C6KA(H6KA), C4JA(H4JA),
 C0OA(H0OA), C5MA(H5MA), C1OA(H1OA), C5LA(H5LA), C1IA(H1IA), C5KA(H5KA),
 C7KA(H7KA), C1MA(H1MA), C5JA(H5JA), C5NA(H5NA), C9OA(H9OA), C7MA(H7MA),
 C8IA(H8IA), C9HA(H9HA), C8MA(H8MA), C6JA(H6JA), C4IA(H4IA), C6IA(H6IA),
 C2QA(H2QA), C7IA(H7IA), C5IA(H5IA), C9IA(H9IA), C9MA(H9MA), C4MA(H4MA),
 C4LA(H4LA), C0JA(H0JA), C6LA(H6LA), C7LA(H7LA), C8LA(H8LA), C7GA(H7GA),
 C8HA(H8HA), C0MA(H0MA), C2MA(H2MA), C2PA(H2PA), C9PA(H9PA), C0QA(H0QA),
 C1QA(H1QA), C44(H44), C1LA(H1LA), C6QA(H6QA)
6.d Fitted hexagon refined as free rotating group:
 C13(C79,C6PA,C5PA,C8OA,C6NA), C9QA(C16,C64,C6DA,C7DA,C0LA), C39(C45,C3HA,C9JA,
 C0KA,C2HA), C43(C3GA,C4GA,C6OA,C5GA,C32), C70(C38,C4AA,C3NA,C5AA,C6AA),
 C83(C0NA,C1NA,C0PA,C1PA,C2NA), C2EA(C3KA,C2KA,C11,C57,C1EA), C9GA(C72,C0HA,
 C1HA,C9NA,C8GA), C3IA(C4IA,C6IA,C2QA,C7IA,C5IA), C6LA(C0RA,C7LA,C8LA,C7GA,C65),
  C0QA(C1QA,C73,C44,C0EA,C1LA)
6.e Idealised Me refined as rotating group:
 C1RA(H1RA,H1RB,H1RC)
;
_shelx_res_checksum              52375
_shelx_fab_checksum              56173
_olex2_submission_special_instructions 'No special instructions were received'