A single-gold-atom addition regulates sharp redshift in the fluorescence of atomically precise nanoclusters.
Tan, Yesen; Li, Kang; Xu, Jingjing; Li, Qinzhen; Yang, Sha; Chai, Jinsong; Pei, Yong; Jia, Dianzeng; Zhu, Manzhou; Nanoscale 16 (2024) 15663–15669; doi:10.1039/d4nr01963f

data_1572131
_publ_section_title
;
 A single-gold-atom addition regulates sharp redshift in the fluorescence
 of atomically precise nanoclusters.
;
_journal_issue                   33
_journal_name_full               Nanoscale
_journal_page_first              15663
_journal_page_last               15669
_journal_paper_doi               10.1039/d4nr01963f
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C246 H303 Au37 P2 S21'
_chemical_formula_sum            'C246 H303 Au37 P2 S21'
_chemical_formula_weight         11282.83
_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
_audit_creation_date             2020-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-13 deposited with the CCDC.	2024-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.8730(10)
_cell_angle_beta                 94.1630(10)
_cell_angle_gamma                99.0720(10)
_cell_formula_units_Z            2
_cell_length_a                   23.9232(3)
_cell_length_b                   26.5335(4)
_cell_length_c                   26.9468(4)
_cell_measurement_reflns_used    95053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      4.38
_cell_volume                     15942.0(4)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            109906
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         65.000
_diffrn_reflns_theta_min         4.415
_exptl_absorpt_coefficient_mu    32.740
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_description       block
_exptl_crystal_F_000             10136
_refine_diff_density_max         3.259
_refine_diff_density_min         -2.916
_refine_diff_density_rms         0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2712
_refine_ls_number_reflns         52549
_refine_ls_number_restraints     2054
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0726P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33226
_reflns_number_total             52549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr01963f2.cif
_cod_data_source_block           1_sq_s
_cod_depositor_comments          'Adding full bibliography for 1572131.cif.'
_cod_database_code               1572131
_shelx_shelxl_version_number     2016/4
_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
 C4EA-C05Z
 1.5 with sigma of 0.01
 C263-C199
 1.5 with sigma of 0.01
 C7CA-C174 = C9CA-C174 = C271-C174
 1.55 with sigma of 0.01
 C174-C117
 1.5 with sigma of 0.01
 C9AA-C0BA
 1.5 with sigma of 0.01
 C9AA-C135 = C9AA-C179 = C9AA-C8BA
 1.55 with sigma of 0.01
 H17K-H040
 2 with sigma of 0.01
 H29A-H38C
 2 with sigma of 0.01
 C5EA-C4EA \\sim C6EA-C4EA \\sim C7EA-C4EA
 with sigma of 0.02
 C7EA-C5EA \\sim C7EA-C6EA \\sim C5EA-C6EA
 with sigma of 0.02
 C9BA-C121 \\sim C9BA-C150 \\sim C9BA-C249
 with sigma of 0.02
 C249-C121 \\sim C249-C150 \\sim C121-C150
 with sigma of 0.02
 C2CA-C157 \\sim C272-C157 \\sim C175-C157
 with sigma of 0.02
 C110-C040 \\sim C110-C03H
 with sigma of 0.02
 C263-C140 \\sim C263-C145
 with sigma of 0.02
 C383-C263 \\sim C299-C263 \\sim C263-C1FA
 with sigma of 0.02
 C1FA-C299 \\sim C1FA-C383 \\sim C299-C383
 with sigma of 0.02
 C199-C1FA \\sim C199-C299 \\sim C199-C383
 with sigma of 0.02
 C7CA-C174 \\sim C9CA-C174 \\sim C271-C174
 with sigma of 0.02
 C271-C7CA \\sim C271-C9CA \\sim C7CA-C9CA
 with sigma of 0.02
 C271-C174 \\sim C7CA-C174 \\sim C9CA-C174
 with sigma of 0.02
 C9CA-C271 \\sim C9CA-C7CA \\sim C271-C7CA
 with sigma of 0.02
 C174-C8CA \\sim C174-C153
 with sigma of 0.02
 C117-C271 \\sim C117-C7CA \\sim C117-C9CA
 with sigma of 0.02
 C135-C179 \\sim C135-C8BA \\sim C179-C8BA
 with sigma of 0.02
 C5DA-C110 \\sim C4CA-C110 \\sim C171-C110
 with sigma of 0.02
 C171-C5DA \\sim C171-C4CA \\sim C5DA-C4CA
 with sigma of 0.02
3. Restrained planarity
 C155, C8EA, C8DA, P01O
 with sigma of 0.1
 C04C, C185, C05Z, S01F
 with sigma of 0.1
 C4EA, C05Z, C04C, C185
 with sigma of 0.1
 P01O, C141, C120, C402
 with sigma of 0.1
 P01O, C9EA, C186, C116
 with sigma of 0.1
 C110, C03H, C040, C02M
 with sigma of 0.1
 C263, C140, C145, C057
 with sigma of 0.1
 C174, C153, C8CA, C045
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C145 \\sim C04L \\sim C057 \\sim C142 \\sim C140 \\sim C199 \\sim C263 \\sim
C383 \\sim C1FA \\sim C299: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C271 \\sim C9CA \\sim C174 \\sim C7CA \\sim C117 \\sim C153 \\sim C8CA \\sim
C045 \\sim C05U \\sim C047: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C141 \\sim C7DA \\sim C120 \\sim C295 \\sim C402 \\sim C390: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C186 \\sim C0FA \\sim C1EA \\sim C116 \\sim C181 \\sim C9EA: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C4EA \\sim C5EA \\sim C7EA \\sim C6EA \\sim C05Z \\sim C03F \\sim C3EA \\sim
C185 \\sim C037 \\sim C04C: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C182 \\sim C87 \\sim C03R \\sim C4DA \\sim C03Z: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
C155 \\sim C6DA \\sim C8EA \\sim C9DA \\sim C8DA \\sim C0EA: within 1.7A with
sigma of 0.004 and sigma for terminal atoms of 0.008
C039 \\sim C1CA \\sim C128 \\sim C157 \\sim C158 \\sim C175 \\sim C0CA \\sim
C197 \\sim C2CA \\sim C272: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
C110 \\sim C4CA \\sim C171 \\sim C5DA \\sim C06F: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.008
C02K \\sim C03H \\sim C06F \\sim C040 \\sim C05M \\sim C02M \\sim C110 \\sim
C4CA \\sim C171 \\sim C5DA: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008
Uanis(C01V) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C024) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C027) \\sim Ueq,
Uanis(C028) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C02B) \\sim Ueq,
Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq, Uanis(C02E) \\sim Ueq,
Uanis(C02F) \\sim Ueq, Uanis(C02G) \\sim Ueq, Uanis(C02H) \\sim Ueq,
Uanis(C02I) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C02K) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq, Uanis(C02N) \\sim Ueq,
Uanis(C02O) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C02R) \\sim Ueq, Uanis(C02S) \\sim Ueq, Uanis(C02T) \\sim Ueq,
Uanis(C02V) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C02Z) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C035) \\sim Ueq,
Uanis(C036) \\sim Ueq, Uanis(C037) \\sim Ueq, Uanis(C185) \\sim Ueq,
Uanis(C3EA) \\sim Ueq, Uanis(C05Z) \\sim Ueq, Uanis(C03F) \\sim Ueq,
Uanis(C04C) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C039) \\sim Ueq,
Uanis(C03A) \\sim Ueq, Uanis(C03C) \\sim Ueq, Uanis(C03E) \\sim Ueq,
Uanis(C03H) \\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C03K) \\sim Ueq,
Uanis(C03L) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C03O) \\sim Ueq,
Uanis(C03T) \\sim Ueq, Uanis(C054) \\sim Ueq, Uanis(C8AA) \\sim Ueq,
Uanis(C0BA) \\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(C03R) \\sim Ueq,
Uanis(C03U) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C03W) \\sim Ueq,
Uanis(C03Z) \\sim Ueq, Uanis(C040) \\sim Ueq, Uanis(C042) \\sim Ueq,
Uanis(C043) \\sim Ueq, Uanis(C046) \\sim Ueq, Uanis(C049) \\sim Ueq,
Uanis(C04A) \\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C04D) \\sim Ueq,
Uanis(C04F) \\sim Ueq, Uanis(C04G) \\sim Ueq, Uanis(C04I) \\sim Ueq,
Uanis(C04J) \\sim Ueq, Uanis(C04K) \\sim Ueq, Uanis(C04M) \\sim Ueq,
Uanis(C04N) \\sim Ueq, Uanis(C04O) \\sim Ueq, Uanis(C04P) \\sim Ueq,
Uanis(C04Q) \\sim Ueq, Uanis(C04T) \\sim Ueq, Uanis(C04V) \\sim Ueq,
Uanis(C04W) \\sim Ueq, Uanis(C04X) \\sim Ueq, Uanis(C04Y) \\sim Ueq,
Uanis(C04Z) \\sim Ueq, Uanis(C050) \\sim Ueq, Uanis(C051) \\sim Ueq,
Uanis(C053) \\sim Ueq, Uanis(C055) \\sim Ueq, Uanis(C056) \\sim Ueq,
Uanis(C058) \\sim Ueq, Uanis(C059) \\sim Ueq, Uanis(C05A) \\sim Ueq,
Uanis(C05B) \\sim Ueq, Uanis(C05D) \\sim Ueq, Uanis(C05E) \\sim Ueq,
Uanis(C05G) \\sim Ueq, Uanis(C05H) \\sim Ueq, Uanis(C05L) \\sim Ueq,
Uanis(C05M) \\sim Ueq, Uanis(C05P) \\sim Ueq, Uanis(C05Q) \\sim Ueq,
Uanis(C05S) \\sim Ueq, Uanis(C05T) \\sim Ueq, Uanis(C05U) \\sim Ueq,
Uanis(C045) \\sim Ueq, Uanis(C047) \\sim Ueq, Uanis(C8CA) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C05W) \\sim Ueq,
Uanis(C05X) \\sim Ueq, Uanis(C060) \\sim Ueq, Uanis(C063) \\sim Ueq,
Uanis(C06A) \\sim Ueq, Uanis(C06F) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C80) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C89)
\\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq,
Uanis(C95) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C84)
\\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C3AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C2AA)
\\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C9AA) \\sim Ueq,
Uanis(C5AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(C4BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq, Uanis(C91)
\\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C5BA) \\sim Ueq,
Uanis(C7BA) \\sim Ueq, Uanis(C6BA) \\sim Ueq, Uanis(C8BA) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C122) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C132) \\sim Ueq, Uanis(C135) \\sim Ueq, Uanis(C136) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C04L) \\sim Ueq, Uanis(C057) \\sim Ueq,
Uanis(C142) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C199) \\sim Ueq,
Uanis(C147) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C179) \\sim Ueq,
Uanis(C187) \\sim Ueq, Uanis(C191) \\sim Ueq, Uanis(C1CA) \\sim Ueq,
Uanis(C9BA) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C128) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C157) \\sim Ueq,
Uanis(C158) \\sim Ueq, Uanis(C175) \\sim Ueq, Uanis(C0CA) \\sim Ueq,
Uanis(C197) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C5CA) \\sim Ueq, Uanis(C6CA)
\\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C3CA) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C4CA) \\sim Ueq, Uanis(C171) \\sim Ueq, Uanis(C2CA) \\sim Ueq,
Uanis(C3DA) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C1DA) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C0DA) \\sim Ueq,
Uanis(C2DA) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C154) \\sim Ueq,
Uanis(C182) \\sim Ueq, Uanis(C4DA) \\sim Ueq, Uanis(C5DA) \\sim Ueq,
Uanis(C7DA) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C390) \\sim Ueq,
Uanis(C402) \\sim Ueq, Uanis(C295) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C1EA) \\sim Ueq, Uanis(C186) \\sim Ueq,
Uanis(C0FA) \\sim Ueq, Uanis(C9EA) \\sim Ueq, Uanis(C181) \\sim Ueq,
Uanis(C0EA) \\sim Ueq, Uanis(C155) \\sim Ueq, Uanis(C6DA) \\sim Ueq,
Uanis(C8EA) \\sim Ueq, Uanis(C9DA) \\sim Ueq, Uanis(C8DA) \\sim Ueq,
Uanis(C2EA) \\sim Ueq, Uanis(C6EA) \\sim Ueq, Uanis(C4EA) \\sim Ueq,
Uanis(C7EA) \\sim Ueq, Uanis(C5EA) \\sim Ueq, Uanis(C249) \\sim Ueq,
Uanis(C9CA) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C7CA) \\sim Ueq,
Uanis(C271) \\sim Ueq, Uanis(C272) \\sim Ueq, Uanis(C263) \\sim Ueq,
Uanis(C1FA) \\sim Ueq, Uanis(C299) \\sim Ueq, Uanis(C383) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C02Q, C02X, C03I, C94, C98, C86, C9BA, C121, C150, C249, S01G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
6.a Riding coordinates:
 C05S(H05N,H05O,H05Q), C150(H15A,H15B,H15C), C6CA(H6CA,H6CB,H6CC), C3CA(H3CA,
 H3CB,H3CC), C0DA(H0DA,H0DB,H0DC), C154(H15D,H15E,H15F), C5EA(H5EA,H5EB,H5EC),
 C249(H24A,H24B,H24C), C271(H27A,H27B,H27C), C299(H29A,H29B,H29C)
6.b Aromatic/amide H refined with riding coordinates:
 C01W(H01W), C01X(H01X), C023(H023), C024(H024), C027(H027), C028(H028),
 C02A(H02A), C02C(H02C), C02D(H02D), C02E(H02E), C02K(H02K), C03H(H03H),
 C040(H040), C05M(H05M), C02L(H02L), C02N(H02N), C02O(H02O), C02P(H02P),
 C02V(H02V), C02W(H02W), C02X(H02X), C02Z(H02Z), C032(H032), C036(H036),
 C185(H185), C3EA(H3EA), C03F(H03G), C04C(H04C), C03A(H03I), C03E(H03J),
 C03I(H03K), C03K(H03L), C03L(H03M), C03M(H03N), C03O(H03O), C054(H054),
 C8AA(H8AA), C03X(H03X), C03U(H03U), C03W(H03W), C042(H042), C046(H046),
 C049(H049), C04A(H04E), C04D(H04F), C04G(H04G), C04N(H04Q), C04T(H04U),
 C04V(H04V), C051(H051), C055(H055), C058(H058), C05A(H05G), C05B(H05H),
 C05D(H05I), C05G(H05J), C05H(H05K), C05L(H05L), C05P(H05P), C05U(H05U),
 C047(H047), C8CA(H8CA), C153(H153), C05W(H05W), C05X(H05X), C063(H063),
 C06A(H06A), C73(H73), C76(H76), C82(H82), C89(H89), C93(H93), C94(H94),
 C84(H84), C86(H86), C3AA(H3AA), C1AA(H1AA), C96(H96), C4BA(H4BA), C2BA(H2BA),
 C3BA(H3BA), C6BA(H6BA), C105(H105), C111(H111), C126(H126), C129(H129),
 C132(H132), C145(H145), C04L(H04), C142(H142), C140(H140), C147(H147),
 C191(H191), C104(H104), C128(H128), C158(H158), C0CA(H0CA), C197(H197),
 C7DA(H7DA), C390(H390), C402(H402), C295(H295), C120(H120), C116(H116),
 C1EA(H1EA), C186(H186), C0FA(H0FA), C181(H181), C0EA(H0EA), C6DA(H6DA),
 C8EA(H8EA), C9DA(H9DA), C8DA(H8DA), C2EA(H2EA)
6.c Fitted hexagon refined as free rotating group:
 C02K(C03H,C06F,C040,C05M,C02M), C037(C185,C3EA,C05Z,C03F,C04C), C03O(C03T,
 C054,C8AA,C0BA,C03X), C05U(C045,C047,C8CA,C117,C153), C145(C04L,C057,C142,C140,
 C199), C7DA(C141,C390,C402,C295,C120), C116(C1EA,C186,C0FA,C9EA,C181),
 C0EA(C155,C6DA,C8EA,C9DA,C8DA)
6.d Idealised Me refined as rotating group:
 C031(H03A,H03B,H03C), C035(H03D,H03E,H03F), C03V(H03P,H03Q,H03R), C043(H04A,
 H04B,H04D), C04I(H04H,H04I,H04J), C04J(H04K,H04L,H04M), C04K(H04N,H04O,H04P),
 C04P(H04R,H04S,H04T), C04X(H04W,H04X,H04Y), C04Y(H04Z,H,HA), C050(H05A,H05B,
 H05C), C056(H05D,H05E,H05F), C78(H78A,H78B,H78C), C83(H83A,H83B,H83C),
 C95(H95A,H95B,H95C), C97(H97A,H97B,H97C), C87(H87A,H87B,H87C), C92(H92A,H92B,
 H92C), C4AA(H4AA,H4AB,H4AC), C91(H91A,H91B,H91C), C1BA(H1BA,H1BB,H1BC),
 C5BA(H5BA,H5BB,H5BC), C7BA(H7BA,H7BB,H7BC), C8BA(H8BA,H8BB,H8BC), C122(H12A,
 H12B,H12C), C135(H13A,H13B,H13C), C136(H13D,H13E,H13F), C170(H17A,H17B,H17C),
 C179(H17D,H17E,H17F), C187(H18A,H18B,H18C), C121(H12D,H12E,H12F), C175(H17G,
 H17H,H17I), C72(H72A,H72B,H72C), C5CA(H5CA,H5CB,H5CC), C4CA(H4CA,H4CB,H4CC),
 C171(H17J,H17K,H17L), C2CA(H2CA,H2CB,H2CC), C3DA(H3DA,H3DB,H3DC), C102(H10A,
 H10B,H10C), C107(H10D,H10E,H10F), C118(H11A,H11B,H11C), C2DA(H2DA,H2DB,H2DC),
 C144(H14A,H14B,H14C), C182(H18D,H18E,H18F), C4DA(H4DA,H4DB,H4DC), C5DA(H5DA,
 H5DB,H5DC), C6EA(H6EA,H6EB,H6EC), C7EA(H7EA,H7EB,H7EC), C9CA(H9CA,H9CB,H9CC),
 C7CA(H7CA,H7CB,H7CC), C272(H27D,H27E,H27F), C1FA(H1FA,H1FB,H1FC), C383(H38A,
 H38B,H38C)
;
_shelx_res_checksum              21857
_shelx_hkl_checksum              96995
_shelx_fab_checksum              82311
_olex2_submission_special_instructions 'No special instructions were received'