Total Structural Determination of [Au1Ag24(Dppm)3(SR)17]2+ Comprised by An Open Icosahedral Au1Ag12 Core with Six Free Valence Electrons
Li, Yangfeng; Zhou, Manman; Jin, Shan; Xiong, Lin; Yuan, Quanqin; Du, Wenjun; Pei, Yong; Wang, Shuxin; Zhu, Manzhou; Chemical Communications  (2019) –; doi:10.1039/C9CC00767A

data_7123391
_publ_section_title
;
 Total Structural Determination of [Au1Ag24(Dppm)3(SR)17]2+ Comprised by
 An Open Icosahedral Au1Ag12 Core with Six Free Valence Electrons
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00767A
_journal_year                    2019
_chemical_formula_moiety
'0.98(C177 H231 Ag24 Au P6 S17), 2(C24 H20 B)'
_chemical_formula_sum            'C222 H266.5 Ag24 Au B2 P6 S17'
_chemical_formula_weight         6473.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-20 deposited with the CCDC.    2019-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                67.902(3)
_cell_angle_beta                 89.721(4)
_cell_angle_gamma                82.424(4)
_cell_formula_units_Z            4
_cell_length_a                   26.2814(16)
_cell_length_b                   29.5294(19)
_cell_length_c                   37.274(2)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    119.32
_cell_measurement_theta_max      78.99
_cell_measurement_theta_min      2.93
_cell_volume                     26537(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      119.32
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1720
_diffrn_reflns_av_unetI/netI     0.1980
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            370797
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        64.997
_diffrn_reflns_theta_max         64.997
_diffrn_reflns_theta_min         2.176
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.757
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.4052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1533 before and 0.1026 after correction. The Ratio of minimum to maximum transmission is 0.5372. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             12710
_refine_diff_density_max         10.400
_refine_diff_density_min         -5.320
_refine_diff_density_rms         0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4609
_refine_ls_number_reflns         86974
_refine_ls_number_restraints     7563
_refine_ls_restrained_S_all      3.495
_refine_ls_R_factor_all          0.2378
_refine_ls_R_factor_gt           0.1808
_refine_ls_shift/su_max          0.039
_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          0.4133
_refine_ls_wR_factor_ref         0.4539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                42418
_reflns_number_total             86974
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00767a2.cif
_cod_data_source_block           20181011d_0m
_cod_original_formula_sum        'C222 H266.50 Ag24 Au B2 P6 S17'
_cod_database_code               7123391
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C7UA-C3HA = C7UA-C120 = C7WA-C120 = C7WA-C6WA = C6WA-C5HA = C5HA-C3HA
 1.45 with sigma of 0.01
 C3HA-C120
 2.5 with sigma of 0.01
 C120-C6WA
 2.5 with sigma of 0.01
 C6WA-C3HA
 2.5 with sigma of 0.01
 C5HA-C7UA
 2.5 with sigma of 0.01
 C7UA-C7WA
 2.5 with sigma of 0.01
 C7WA-C5HA
 2.5 with sigma of 0.01
 C5VA-C4AB = C4AB-C244 = C244-C200 = C4LA-C200 = C4VA-C4LA = C5VA-C4VA
 1.48 with sigma of 0.01
 C5VA-C244
 2.6 with sigma of 0.01
 C244-C4LA
 2.6 with sigma of 0.01
 C4LA-C5VA
 2.6 with sigma of 0.01
 C4VA-C4AB
 2.6 with sigma of 0.01
 C4AB-C200
 2.6 with sigma of 0.01
 C200-C4VA
 2.6 with sigma of 0.01
 C7FA-C73 = C73-C177 = C3RA-C177 = C8XA-C3RA = C8XA-C118 = C7FA-C118
 1.45 with sigma of 0.02
 C177-C8XA
 2.5 with sigma of 0.02
 C73-C3RA
 2.5 with sigma of 0.02
 C3RA-C118
 2.5 with sigma of 0.02
 C118-C73
 2.5 with sigma of 0.02
 C3NA-C240 = C4WA-C3NA = C4WA-C1LA = C4NA-C1LA = C4NA-C2NA = C2NA-C240
 1.45 with sigma of 0.02
 C240-C4WA
 2.5 with sigma of 0.02
 C4WA-C4NA
 2.5 with sigma of 0.02
 C4NA-C240
 2.5 with sigma of 0.02
 C3NA-C1LA
 2.5 with sigma of 0.02
 C1LA-C2NA
 2.5 with sigma of 0.02
 C2NA-C3NA
 2.5 with sigma of 0.02
 B232-C89
 1.7 with sigma of 0.01
 C0PA-B232
 1.7 with sigma of 0.01
 C89-B232
 1.7 with sigma of 0.01
 C2AB-C1OA = C2UA-C2AB = C2UA-C0LA = C0LA-C0OA = C162-C0OA = C1OA-C162
 1.45 with sigma of 0.02
 C1OA-C2UA
 2.5 with sigma of 0.02
 C2UA-C0OA
 2.5 with sigma of 0.02
 C0OA-C1OA
 2.5 with sigma of 0.02
 C2AB-C0LA
 2.5 with sigma of 0.02
 C0LA-C162
 2.5 with sigma of 0.02
 C162-C2AB
 2.5 with sigma of 0.02
 C54-C50 = C50-C171 = C59-C171 = C5CA-C59 = C5CA-C239 = C54-C239
 1.45 with sigma of 0.02
 C54-C171
 2.5 with sigma of 0.02
 C171-C5CA
 2.5 with sigma of 0.02
 C5CA-C54
 2.5 with sigma of 0.02
 C50-C59
 2.5 with sigma of 0.02
 C59-C239
 2.5 with sigma of 0.02
 C239-C50
 2.5 with sigma of 0.02
 C8FA-C1WA = C9VA-C1WA = C9VA-C6NA = C6NA-C4KA = C4KA-C20 = C8FA-C20
 1.45 with sigma of 0.02
 C8FA-C9VA
 2.5 with sigma of 0.02
 C9VA-C4KA
 2.5 with sigma of 0.02
 C4KA-C8FA
 2.5 with sigma of 0.02
 C1WA-C6NA
 2.5 with sigma of 0.02
 C6NA-C20
 2.5 with sigma of 0.02
 C20-C1WA
 2.5 with sigma of 0.02
 C9NA-B232
 1.7 with sigma of 0.01
 C7NA-B232 = C0PA-B232 = C89-B232 = C9NA-B232
 1.7 with sigma of 0.01
 C225-C0XA = C8ZA-C225 = C9WA-C8ZA = C9WA-C222 = C222-C216 = C216-C0XA
 1.45 with sigma of 0.01
 C225-C9WA
 2.5 with sigma of 0.02
 C9WA-C216
 2.5 with sigma of 0.02
 C216-C225
 2.5 with sigma of 0.02
 C0XA-C8ZA
 2.5 with sigma of 0.02
 C8ZA-C222
 2.5 with sigma of 0.02
 C222-C0XA
 2.5 with sigma of 0.02
 C58-C172 = C7CA-C172 = C6CA-C191 = C6CA-C58
 1.45 with sigma of 0.01
 C58-C7CA
 2.5 with sigma of 0.02
 C7CA-C191
 2.5 with sigma of 0.02
 C191-C58
 2.5 with sigma of 0.02
 C6CA-C172
 2.5 with sigma of 0.02
 C4GA-C235 = C5GA-C4GA = C6XA-C5GA = C6XA-C6GA = C7GA-C6GA = C7GA-C235
 1.45 with sigma of 0.02
 C235-C5GA
 2.5 with sigma of 0.02
 C5GA-C6GA
 2.5 with sigma of 0.02
 C6GA-C235
 2.5 with sigma of 0.02
 C4GA-C6XA
 2.5 with sigma of 0.02
 C6XA-C7GA
 2.5 with sigma of 0.02
 C7GA-C4GA
 2.5 with sigma of 0.02
 H8NA-H7SA
 2.2 with sigma of 0.01
 H3VA-H6SA
 2.2 with sigma of 0.01
 H3PA-H8UA
 2.2 with sigma of 0.01
3. Restrained planarity
 B232, C8UA, C2VA, C6TA, C255, C7NA, C6SA
 with sigma of 0.1
4. Rigid bond restraints
 C0UA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
C34 \\sim C64 \\sim C65 \\sim C71 \\sim C160 \\sim C178 \\sim C27 \\sim C29
\\sim C30 \\sim C2AA \\sim C33 \\sim C5AA \\sim C37 \\sim C42 \\sim C43 \\sim
C46 \\sim C47 \\sim C49 \\sim C54 \\sim C55 \\sim C58 \\sim C60 \\sim C61 \\sim
C4AA \\sim C1AA \\sim C66 \\sim C68 \\sim C70 \\sim C0AA \\sim C72 \\sim C74
\\sim C75 \\sim C76 \\sim C81 \\sim C82 \\sim C84 \\sim C85 \\sim C5PA \\sim
C93 \\sim C99 \\sim C103 \\sim C109 \\sim C110 \\sim C111 \\sim C112 \\sim C113
\\sim C119 \\sim C121 \\sim C127 \\sim C128 \\sim C129 \\sim C130 \\sim C132
\\sim C134 \\sim C135 \\sim C137 \\sim C138 \\sim C248 \\sim C230 \\sim C5NA
\\sim C45 \\sim C199 \\sim C144 \\sim C150 \\sim C151 \\sim C153 \\sim C5RA
\\sim C4RA \\sim C2RA \\sim C154 \\sim C158 \\sim C159 \\sim C3AA \\sim C169
\\sim C174 \\sim C175 \\sim C179 \\sim C184 \\sim C188 \\sim C87 \\sim C173
\\sim C146 \\sim C208 \\sim C152 \\sim C190 \\sim C195 \\sim C196 \\sim C123
\\sim C6JA \\sim C5JA \\sim C4JA \\sim C185 \\sim C198 \\sim C203 \\sim C205
\\sim C213 \\sim C220 \\sim C223 \\sim C224 \\sim C225 \\sim C233 \\sim C235
\\sim C6AA \\sim C31 \\sim C36 \\sim C39 \\sim C41 \\sim C3CA \\sim C44 \\sim
C1DA \\sim C48 \\sim C50 \\sim C52 \\sim C53 \\sim C5DA \\sim C1CA \\sim C56
\\sim C59 \\sim C6CA \\sim C63 \\sim C4CA \\sim C2CA \\sim C2DA \\sim C2BA
\\sim C0BA \\sim C7AA \\sim C83 \\sim C9CA \\sim C88 \\sim C97 \\sim C101 \\sim
C105 \\sim C107 \\sim C3BA \\sim C114 \\sim C115 \\sim C116 \\sim C1VA \\sim
C202 \\sim C227 \\sim C0VA \\sim C2HA \\sim C7CA \\sim C8AA \\sim C6BA \\sim
C3DA \\sim C131 \\sim C9AA \\sim C4DA \\sim C139 \\sim C140 \\sim C5CA \\sim
C149 \\sim C4BA \\sim C1BA \\sim C166 \\sim C5BA \\sim C171 \\sim C172 \\sim
C9BA \\sim C108 \\sim C0CA \\sim C122 \\sim C211 \\sim C163 \\sim C7BA \\sim
C6UA \\sim C192 \\sim C8YA \\sim C0ZA \\sim C9UA \\sim C182 \\sim C8BA \\sim
C189 \\sim C191 \\sim C8CA \\sim C201 \\sim C212 \\sim C218 \\sim C0DA \\sim
C228 \\sim C239 \\sim C7DA \\sim C8DA \\sim C102 \\sim C7JA \\sim C8JA \\sim
C9DA \\sim C9IA \\sim C38 \\sim C7GA \\sim C1EA \\sim C6GA \\sim C4GA \\sim
C0GA \\sim C6HA \\sim C2JA \\sim C0EA: within 3.8A with sigma of 0.005 and
sigma for terminal atoms of 0.01
C9EA \\sim C1FA \\sim C0FA \\sim C6IA \\sim C69 \\sim C7IA \\sim C5GA \\sim C73
\\sim C5EA \\sim C9HA \\sim C79 \\sim C80 \\sim C2FA \\sim C1MA \\sim C2MA
\\sim C86 \\sim C3FA \\sim C8EA \\sim C92 \\sim C3JA \\sim C95 \\sim C96 \\sim
C100 \\sim C2GA \\sim C4IA \\sim C7FA \\sim C9FA \\sim C1IA \\sim C8HA \\sim
C0IA \\sim C2IA \\sim C2EA \\sim C124 \\sim C1GA \\sim C133 \\sim C136 \\sim
C5HA \\sim C7EA \\sim C4EA \\sim C5FA \\sim C155 \\sim C156 \\sim C164 \\sim
C6DA \\sim C3YA \\sim C8GA \\sim C7RA \\sim C187 \\sim C8IA \\sim C167 \\sim
C168 \\sim C7HA \\sim C0JA \\sim C177 \\sim C6EA \\sim C3EA \\sim C3IA \\sim
C6FA \\sim C197 \\sim C3HA \\sim C3GA \\sim C5IA \\sim C1JA \\sim C221 \\sim
C229 \\sim C4FA \\sim C249 \\sim C1KA \\sim C4MA \\sim C9KA \\sim C7MA \\sim
C5KA \\sim C2LA \\sim C9MA \\sim C4NA \\sim C8MA \\sim C6MA \\sim C6KA \\sim
C8KA \\sim C3LA \\sim C6RA \\sim C2ZA \\sim C3AB \\sim C7XA \\sim C2SA \\sim
C2KA \\sim C9GA \\sim C2NA \\sim C98 \\sim C9LA \\sim C0NA \\sim C7KA \\sim
C3KA \\sim C3MA \\sim C157 \\sim C1NA \\sim C0KA \\sim C1HA \\sim C8LA \\sim
C3NA \\sim C0MA \\sim C204 \\sim C7LA \\sim C9JA \\sim C5MA \\sim C240 \\sim
C0HA \\sim C8RA \\sim C7PA \\sim C0PA \\sim C51 \\sim C2PA \\sim C1PA \\sim
C9OA \\sim C8OA \\sim C2QA \\sim C7QA \\sim C1QA \\sim C3QA \\sim C89 \\sim
C241 \\sim C117 \\sim C4PA \\sim C141 \\sim C3PA \\sim C91 \\sim C9PA \\sim
C8QA \\sim C8PA \\sim C1SA \\sim C0RA \\sim C5QA \\sim C6QA \\sim C9RA \\sim
C0QA \\sim C0OA \\sim C1OA \\sim C9QA \\sim C1RA \\sim C0SA \\sim C35 \\sim
C8NA \\sim C4UA \\sim C7TA \\sim C4QA \\sim C6LA \\sim C9SA \\sim C1TA \\sim
C3TA \\sim C2TA \\sim C0TA \\sim C8SA \\sim C4TA \\sim C9TA \\sim C8VA \\sim
C7VA \\sim C8TA \\sim C0AB \\sim C5TA \\sim C5AB \\sim C0WA \\sim C5UA \\sim
C3UA \\sim C7SA \\sim C3SA \\sim C6ZA \\sim C226 \\sim C180 \\sim C32 \\sim
C4HA \\sim C5VA \\sim C3WA \\sim C7OA \\sim C6OA \\sim C7YA \\sim C7ZA \\sim
C2WA \\sim C0UA \\sim C67 \\sim C4OA \\sim C3ZA \\sim C5OA \\sim C5LA \\sim
C4VA \\sim C106 \\sim C244 \\sim C1XA \\sim C40 \\sim C6XA \\sim C0XA \\sim
C3XA \\sim C8XA \\sim C4WA \\sim C6WA \\sim C8WA \\sim C7WA \\sim C9WA \\sim
C2XA \\sim C0YA \\sim C216 \\sim C222 \\sim C9YA \\sim C1LA \\sim C6YA \\sim
C7AB \\sim C238 \\sim C94 \\sim C2OA \\sim C3OA \\sim C1AB \\sim C2UA \\sim C62
\\sim C2AB \\sim C8FA \\sim C5WA \\sim C1WA \\sim C9VA \\sim C4YA \\sim C1ZA
\\sim C3RA \\sim C118 \\sim C162 \\sim C4LA \\sim C4AB \\sim C200 \\sim C2YA
\\sim C7UA \\sim C8ZA \\sim C120 \\sim C0LA \\sim C20 \\sim C6NA \\sim C4KA
\\sim C9NA \\sim C3VA \\sim C145 \\sim C6VA \\sim C4SA \\sim C6PA \\sim C7NA
\\sim C8UA \\sim C2VA \\sim C6TA \\sim C255 \\sim C6SA: within 3.8A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C218 \\sim C3KA \\sim C9CA \\sim C29 \\sim C8CA \\sim C0DA: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C58 \\sim C172 \\sim C7CA \\sim C191 \\sim C6CA: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002
C0UA \\sim C3WA \\sim C3LA \\sim C6YA: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(C58) \\sim Ueq, Uanis(C172) \\sim Ueq, Uanis(C7CA) \\sim Ueq, Uanis(C191)
\\sim Ueq, Uanis(C6CA) \\sim Ueq: with sigma of 0.0001 and sigma for terminal
atoms of 0.0002
6.a Ternary CH refined with riding coordinates:
 C27(H27), C29(H29), C30(H30), C5AA(H5AA), C37(H37), C47(H47), C54(H54),
 C58(H58), C60(H60), C66(H66), C70(H70), C75(H75), C5PA(H5PA), C119(H119),
 C174(H174), C195(H195), C220(H220), C9IA(H9IA), C95(H95), C7FA(H7FA),
 C9FA(H9FA), C2IA(H2IA), C6FA(H6FA), C3HA(H3HA), C240(H240), C8RA(H8RA),
 C7PA(H7PA), C2XA(H2XA), C8FA(H8FA)
6.b Secondary CH2 refined with riding coordinates:
 C2AA(H2AA,H2AB), C46(H46A,H46B), C4AA(H4AA,H4AB), C76(H76A,H76B), C82(H82A,
 H82B), C103(H10C,H10D), C113(H11A,H11B), C121(H12A,H12B), C129(H12C,H12D),
 C130(H13G,H13H), C137(H13I,H13J), C144(H14A,H14B), C154(H15C,H15D), C158(H15E,
 H15F), C159(H15G,H15H), C3AA(H3AA,H3AB), C175(H17C,H17D), C179(H17A,H17B),
 C184(H18C,H18D), C198(H19A,H19B), C224(H22E,H22F), C31(H31A,H31B), C50(H50A,
 H50B), C53(H53A,H53B), C59(H59A,H59B), C6CA(H6CA,H6CB), C9CA(H9CA,H9CB),
 C105(H10A,H10B), C115(H11C,H11D), C6BA(H6BA,H6BB), C131(H13A,H13B), C139(H13C,
 H13D), C5CA(H5CA,H5CB), C4BA(H4BA,H4BB), C171(H17E,H17F), C172(H17G,H17H),
 C182(H18A,H18B), C191(H19C,H19D), C8CA(H8CA,H8CB), C218(H21C,H21D), C0DA(H0DA,
 H0DB), C239(H23A,H23B), C7GA(H7GA,H7GB), C6GA(H6GA,H6GB), C4GA(H4GA,H4GB),
 C0GA(H0GA,H0GB), C6HA(H6HA,H6HB), C2JA(H2JA,H2JB), C9EA(H9EA,H9EB), C1FA(H1FA,
 H1FB), C0FA(H0FA,H0FB), C6IA(H6IA,H6IB), C7IA(H7IA,H7IB), C5GA(H5GA,H5GB),
 C73(H73A,H73B), C9HA(H9HA,H9HB), C8EA(H8EA,H8EB), C3JA(H3JA,H3JB), C2GA(H2GA,
 H2GB), C4IA(H4IA,H4IB), C1IA(H1IA,H1IB), C8HA(H8HA,H8HB), C0IA(H0IA,H0IB),
 C124(H12E,H12F), C1GA(H1GA,H1GB), C133(H13E,H13F), C136(H13K,H13L), C5HA(H5HA,
 H5HB), C5FA(H5FA,H5FB), C156(H15A,H15B), C8IA(H8IA,H8IB), C167(H16A,H16B),
 C168(H16C,H16D), C0JA(H0JA,H0JB), C177(H17I,H17J), C3IA(H3IA,H3IB), C197(H19E,
 H19F), C5IA(H5IA,H5IB), C1JA(H1JA,H1JB), C221(H22G,H22H), C229(H22A,H22B),
 C4FA(H4FA,H4FB), C249(H24A,H24B), C4MA(H4MA,H4MB), C9KA(H9KA,H9KB), C7MA(H7MA,
 H7MB), C4NA(H4NA,H4NB), C8MA(H8MA,H8MB), C6MA(H6MA,H6MB), C2NA(H2NA,H2NB),
 C98(H98A,H98B), C3KA(H3KA,H3KB), C3MA(H3MA,H3MB), C1NA(H1NA,H1NB), C0KA(H0KA,
 H0KB), C8LA(H8LA,H8LB), C3NA(H3NA,H3NB), C9JA(H9JA,H9JB), C5MA(H5MA,H5MB),
 C1QA(H1QA,H1QB), C91(H91A,H91B), C9PA(H9PA,H9PB), C8PA(H8PA,H8PB), C0QA(H0QA,
 H0QB), C0OA(H0OA,H0OB), C9QA(H9QA,H9QB), C1RA(H1RA,H1RB), C1XA(H1XA,H1XB),
 C40(H40A,H40B), C6XA(H6XA,H6XB), C0XA(H0XA,H0XB), C3XA(H3XA,H3XB), C8XA(H8XA,
 H8XB), C4WA(H4WA,H4WB), C6WA(H6WA,H6WB), C8WA(H8WA,H8WB), C7WA(H7WA,H7WB),
 C9WA(H9WA,H9WB), C216(H21A,H21B), C222(H22C,H22D), C1LA(H1LA,H1LB), C1AB(H1AA,
 H1AB), C2UA(H2UA,H2UB), C62(H62A,H62B), C2AB(H2AC,H2AD), C1WA(H1WA,H1WB),
 C9VA(H9VA,H9VB), C3RA(H3RA,H3RB), C118(H11E,H11F), C162(H16E,H16F), C7UA(H7UA,
 H7UB), C8ZA(H8ZA,H8ZB), C120(H12G,H12H), C0LA(H0LA,H0LB), C20(H20A,H20B),
 C6NA(H6NA,H6NB), C4KA(H4KA,H4KB)
6.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C64(H64), C65(H65), C160(H160), C178(H178), C55(H55), C61(H61),
 C1AA(H1AC), C68(H68), C0AA(H0AA), C84(H84), C93(H93), C99(H99), C110(H110),
 C111(H111), C112(H112), C127(H127), C132(H132), C135(H135), C138(H138),
 C248(H248), C230(H230), C5NA(H5NA), C45(H45), C150(H150), C151(H151),
 C2YA(H2YA), C5RA(H5RA), C5WA(H5WA), C4RA(H4RA), C2RA(H2RA), C169(H169),
 C87(H87), C173(H173), C146(H146), C208(H208), C152(H152), C190(H190),
 C123(H123), C6JA(H6JA), C5JA(H5JA), C4JA(H4JA), C185(H185), C203(H203),
 C43(H43), C128(H128), C134(H134), C8BA(H8BA), C72(H72), C223(H223), C233(H233),
  C6AA(H6AA), C36(H36), C39(H39), C41(H41), C3CA(H3CA), C44(H44), C48(H48),
 C5DA(H5DA), C56(H56), C4CA(H4CA), C2CA(H2CA), C2DA(H2DA), C2BA(H2BA),
 C0BA(H0BA), C7AA(H7AA), C83(H83), C88(H88), C97(H97), C107(H107), C3BA(H3BA),
 C114(H114), C1VA(H1VA), C202(H202), C227(H227), C0VA(H0VA), C2HA(H2HA),
 C7CA(H7CA), C8AA(H8AA), C3DA(H3DA), C9AA(H9AA), C4DA(H4DA), C140(H140),
 C149(H149), C1BA(H1BA), C166(H166), C5BA(H5BA), C108(H108), C0CA(H0CA),
 C122(H122), C211(H211), C163(H163), C6UA(H6UA), C192(H192), C8YA(H8YA),
 C0ZA(H0ZA), C9UA(H9UA), C189(H189), C201(H201), C212(H212), C228(H228),
 C8DA(H8DA), C102(H102), C7JA(H7JA), C8JA(H8JA), C9DA(H9DA), C38(H38),
 C1EA(H1EA), C69(H69), C5EA(H5EA), C79(H79), C2FA(H2FA), C1MA(H1MA), C2MA(H2MA),
  C86(H86), C3FA(H3FA), C92(H92), C96(H96), C2EA(H2EA), C7EA(H7EA), C4EA(H4EA),
 C155(H155), C6DA(H6DA), C3YA(H3YA), C8GA(H8GA), C7RA(H7RA), C187(H187),
 C7HA(H7HA), C6EA(H6EA), C3EA(H3EA), C3GA(H3GA), C1KA(H1KA), C5KA(H5KA),
 C9MA(H9MA), C6KA(H6KA), C8KA(H8KA), C6RA(H6RA), C2ZA(H2ZA), C3AB(H3AC),
 C7XA(H7XA), C2SA(H2SA), C2KA(H2KA), C9GA(H9GA), C9LA(H9LA), C0NA(H0NA),
 C7KA(H7KA), C1HA(H1HA), C0MA(H0MA), C204(H204), C0HA(H0HA), C51(H51),
 C2PA(H2PA), C1PA(H1PA), C9OA(H9OA), C8OA(H8OA), C2QA(H2QA), C7QA(H7QA),
 C3QA(H3QA), C241(H241), C117(H117), C4PA(H4PA), C141(H141), C3PA(H3PA),
 C8QA(H8QA), C1SA(H1SA), C0RA(H0RA), C5QA(H5QA), C6QA(H6QA), C9RA(H9RA),
 C0SA(H0SA), C8NA(H8NA), C4UA(H4UA), C7TA(H7TA), C4QA(H4QA), C6LA(H6LA),
 C1TA(H1TA), C3TA(H3TA), C2TA(H2TA), C0TA(H0TA), C8SA(H8SA), C9TA(H9TA),
 C8VA(H8VA), C7VA(H7VA), C8TA(H8TA), C0AB(H0AB), C5AB(H5AB), C0WA(H0WA),
 C5UA(H5UA), C3UA(H3UA), C7SA(H7SA), C226(H226), C180(H180), C32(H32),
 C4HA(H4HA), C7OA(H7OA), C6OA(H6OA), C7YA(H7YA), C7ZA(H7ZA), C2WA(H2WA),
 C67(H67), C4OA(H4OA), C3ZA(H3ZA), C5OA(H5OA), C5LA(H5LA), C4VA(H4VA),
 C106(H106), C244(H244), C0YA(H0YA), C9YA(H9YA), C7AB(H7AB), C238(H238),
 C94(H94), C2OA(H2OA), C3OA(H3OA), C4YA(H4YA), C1ZA(H1ZA), C4LA(H4LA),
 C4AB(H4AC), C200(H200), C3VA(H3VA), C145(H145), C6VA(H6VA), C4SA(H4SA),
 C6PA(H6PA), C8UA(H8UA), C2VA(H2VA), C6TA(H6TA), C255(H255), C6SA(H6SA),
 C5SA(H5SA)
6.d Fitted hexagon refined as free rotating group:
 C138(C248,C230,C5NA,C45,C199), C153(C2YA,C5RA,C5WA,C4RA,C2RA), C188(C87,C173,
 C146,C208,C152), C196(C123,C6JA,C5JA,C4JA,C185), C205(C43,C128,C134,C8BA,C72),
 C116(C1VA,C202,C227,C0VA,C2HA), C9BA(C108,C0CA,C122,C211,C163), C7BA(C6UA,C192,
 C8YA,C0ZA,C9UA), C7DA(C8DA,C102,C7JA,C8JA,C9DA), C80(C2FA,C1MA,C2MA,C86,C3FA),
 C164(C6DA,C3YA,C8GA,C7RA,C187), C3LA(C6RA,C2ZA,C3AB,C7XA,C2SA), C0PA(C51,C2PA,
 C1PA,C9OA,C8OA), C89(C241,C117,C4PA,C141,C3PA), C35(C8NA,C4UA,C7TA,C4QA,C6LA),
 C9SA(C1TA,C3TA,C2TA,C0TA,C8SA), C4TA(C9TA,C8VA,C7VA,C8TA,C0AB), C5TA(C5AB,C0WA,
 C5UA,C3UA,C7SA), C3SA(C6ZA,C226,C180,C32,C4HA), C3WA(C7OA,C6OA,C7YA,C7ZA,C2WA),
  C0UA(C67,C4OA,C3ZA,C5OA,C5LA), C6YA(C7AB,C238,C94,C2OA,C3OA), C9NA(C3VA,C145,
 C6VA,C4SA,C6PA), C7NA(C8UA,C2VA,C6TA,C255,C6SA)
;
_shelx_res_checksum              82125
_shelx_hkl_checksum              52856
_shelx_fab_checksum              23270
_olex2_submission_special_instructions 'No special instructions were received'