Construction of an Au<sub>12</sub>Cd<sub>2</sub> nanocluster with circularly polarized luminescence by a metal- and ligand-exchange strategy.
Zhou, Jun; Yang, Xiaofei; Zheng, Peisen; Li, Qinzhen; Li, Xiaowu; Chai, Jinsong; Huang, Baoyu; Yang, Sha; Zhu, Manzhou; Chemical science 15 (2024) 4853–4859; doi:10.1039/d3sc06810b

data_1571066
_publ_section_title
;
 Construction of an Au<sub>12</sub>Cd<sub>2</sub> nanocluster with
 circularly polarized luminescence by a metal- and ligand-exchange
 strategy.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              4853
_journal_page_last               4859
_journal_paper_doi               10.1039/d3sc06810b
_journal_volume                  15
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C120 H204 Au12 Cd2 S12'
_chemical_formula_sum            'C120 H204 Au12 Cd2 S12'
_chemical_formula_weight         4619.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-05-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-12-07 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1684(3)
_cell_length_b                   27.7216(3)
_cell_length_c                   28.1292(4)
_cell_measurement_reflns_used    94409
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.87
_cell_measurement_theta_min      3.95
_cell_volume                     14789.8(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            121072
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.598
_diffrn_reflns_theta_min         3.950
_exptl_absorpt_coefficient_mu    25.865
_exptl_absorpt_correction_T_max  0.2956
_exptl_absorpt_correction_T_min  0.0283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_description       block
_exptl_crystal_F_000             8640
_refine_diff_density_max         4.190
_refine_diff_density_min         -3.687
_refine_diff_density_rms         0.399
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.216(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2683
_refine_ls_number_reflns         46417
_refine_ls_number_restraints     2292
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1595P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                36093
_reflns_number_total             46417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc06810b2.cif
_cod_data_source_block           Au12Cd2-R
_cod_depositor_comments
'Adding full bibliography for 1571065--1571066.cif.'
_cod_database_code               1571066
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.784(18)
 0.216(18)
2. 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
3. Restrained distances
 C150-C142
 1.54 with sigma of 0.01
 C03M-C033
 1.54 with sigma of 0.01
 C7DA-C05V = C7DA-C142 = C150-C142 = C8DA-C142 = C9DA-C8DA = C150-C0EA = C9DA-
 C0EA = C9DA-C05V = C7DA-C141 = C7DA-C202 = C9DA-C167
 1.54 with sigma of 0.01
 C4CA-C05H
 1.54 with sigma of 0.01
 C5EA-C4EA
 1.54 with sigma of 0.01
 C03E-C03M
 1.54 with sigma of 0.01
 C50-C4DA
 1.54 with sigma of 0.01
 C80-C81
 1.54 with sigma of 0.01
 C81-C9AA
 1.54 with sigma of 0.01
 C97-C131
 1.54 with sigma of 0.01
 C01W-C137
 1.54 with sigma of 0.01
 C022-C3AA
 1.54 with sigma of 0.01
 C77-C146
 1.54 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C172 \\sim C7AA \\sim C065 \\sim C06V \\sim C073 \\sim C04F \\sim C162 \\sim
C127 \\sim C101 \\sim C02B: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C141 \\sim C202 \\sim C7DA \\sim C142 \\sim C150 \\sim C8DA \\sim C9DA \\sim
C0EA \\sim C167 \\sim C05V: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C01W \\sim C024 \\sim C02P \\sim C034 \\sim C04B \\sim C107 \\sim C123 \\sim
C138 \\sim C3BA \\sim C137: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C41 \\sim C63 \\sim C65 \\sim C68 \\sim C75 \\sim C93 \\sim C108 \\sim C159
\\sim C0AA \\sim C40: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
C01N \\sim C02Y \\sim C048 \\sim C04O \\sim C05I \\sim C05Q \\sim C58 \\sim C98
\\sim C01J \\sim C02Z: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
C92 \\sim C064 \\sim C144 \\sim C9EA \\sim C5DA \\sim C025 \\sim C03D \\sim
C03R \\sim C6DA \\sim C01T: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C026 \\sim C03V \\sim C04A \\sim C04R \\sim C04U \\sim C2BA \\sim C69 \\sim
C7EA \\sim C86 \\sim C147: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C022 \\sim C02O \\sim C03U \\sim C04K \\sim C057 \\sim C3AA \\sim C01O \\sim
C037 \\sim C05O \\sim C054: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C02M \\sim C03B \\sim C04E \\sim C04Q \\sim C6AA \\sim C129 \\sim C160 \\sim
C170 \\sim C174 \\sim C267: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C80 \\sim C81 \\sim C105 \\sim C8AA \\sim C9AA \\sim C8BA \\sim C143 \\sim C173
\\sim C197 \\sim C209: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
C76 \\sim C35 \\sim C111 \\sim C6EA \\sim C5EA \\sim C3EA \\sim C4EA \\sim C1EA
\\sim C72 \\sim C2EA: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
C4DA \\sim C50 \\sim C3DA \\sim C9CA \\sim C0DA \\sim C2DA \\sim C131 \\sim C97
\\sim C140 \\sim C1DA: within 1.7A with sigma of 0.004 and sigma for terminal
atoms of 0.008 within 1.7A
C04M \\sim C109 \\sim C176 \\sim C8CA \\sim C2AA \\sim C136 \\sim C148 \\sim
C153 \\sim C4BA \\sim C33: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
Uanis(C01I) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C01K) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C01R) \\sim Ueq,
Uanis(C01U) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C01X) \\sim Ueq,
Uanis(C021) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C026) \\sim Ueq, Uanis(C02C) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C02G) \\sim Ueq, Uanis(C02P) \\sim Ueq, Uanis(C02R) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C02Y) \\sim Ueq, Uanis(C02Z) \\sim Ueq,
Uanis(C030) \\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C032) \\sim Ueq,
Uanis(C033) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C038) \\sim Ueq,
Uanis(C03E) \\sim Ueq, Uanis(C03G) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C03H)
\\sim Ueq, Uanis(C03I) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C03N) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C03O) \\sim Ueq, Uanis(C03V)
\\sim Ueq, Uanis(C03Y) \\sim Ueq, Uanis(C043) \\sim Ueq, Uanis(C047) \\sim Ueq,
Uanis(C048) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C04A) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C04B) \\sim Ueq, Uanis(C04C) \\sim Ueq, Uanis(C04G) \\sim Ueq,
Uanis(C04M) \\sim Ueq, Uanis(C04N) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C04O)
\\sim Ueq, Uanis(C04R) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C04U) \\sim Ueq,
Uanis(C04Z) \\sim Ueq, Uanis(C055) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C056)
\\sim Ueq, Uanis(C05I) \\sim Ueq, Uanis(C05K) \\sim Ueq, Uanis(C05M) \\sim Ueq,
Uanis(C05P) \\sim Ueq, Uanis(C05Q) \\sim Ueq, Uanis(C05R) \\sim Ueq, Uanis(C58)
\\sim Ueq, Uanis(C05U) \\sim Ueq, Uanis(C06U) \\sim Ueq, Uanis(C06X) \\sim Ueq,
Uanis(C61) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C0BA) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C1BA) \\sim Ueq, Uanis(C2BA) \\sim Ueq, Uanis(C4BA) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C8CA) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C5BA) \\sim Ueq,
Uanis(C70) \\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C6BA) \\sim Ueq, Uanis(C7BA)
\\sim Ueq, Uanis(C7EA) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C77) \\sim Ueq,
Uanis(C78) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C121) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C133) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq,
Uanis(C138) \\sim Ueq, Uanis(C146) \\sim Ueq, Uanis(C147) \\sim Ueq,
Uanis(C148) \\sim Ueq, Uanis(C153) \\sim Ueq, Uanis(C155) \\sim Ueq,
Uanis(C159) \\sim Ueq, Uanis(C164) \\sim Ueq, Uanis(C176) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C284) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01O)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C01P) \\sim Ueq, Uanis(C01T) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C022)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C025) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C02H) \\sim Ueq,
Uanis(C02I) \\sim Ueq, Uanis(C02L) \\sim Ueq, Uanis(C02M) \\sim Ueq,
Uanis(C02O) \\sim Ueq, Uanis(C02U) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C037)
\\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C03B) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C03K) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C03T)
\\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C03U) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C03Z) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C045) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C04F) \\sim Ueq,
Uanis(C04K) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C04L) \\sim Ueq,
Uanis(C04P) \\sim Ueq, Uanis(C04Q) \\sim Ueq, Uanis(C04X) \\sim Ueq,
Uanis(C054) \\sim Ueq, Uanis(C057) \\sim Ueq, Uanis(C111) \\sim Ueq,
Uanis(C05A) \\sim Ueq, Uanis(C05E) \\sim Ueq, Uanis(C05H) \\sim Ueq,
Uanis(C05O) \\sim Ueq, Uanis(C05V) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C064) \\sim Ueq, Uanis(C065) \\sim Ueq, Uanis(C06V) \\sim Ueq,
Uanis(C073) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C3AA) \\sim Ueq,
Uanis(C5AA) \\sim Ueq, Uanis(C6AA) \\sim Ueq, Uanis(C7AA) \\sim Ueq,
Uanis(C8AA) \\sim Ueq, Uanis(C9AA) \\sim Ueq, Uanis(C7CA) \\sim Ueq,
Uanis(C127) \\sim Ueq, Uanis(C0CA) \\sim Ueq, Uanis(C2CA) \\sim Ueq,
Uanis(C129) \\sim Ueq, Uanis(C5CA) \\sim Ueq, Uanis(C9BA) \\sim Ueq,
Uanis(C131) \\sim Ueq, Uanis(C3CA) \\sim Ueq, Uanis(C1CA) \\sim Ueq,
Uanis(C6CA) \\sim Ueq, Uanis(C4CA) \\sim Ueq, Uanis(C8BA) \\sim Ueq,
Uanis(C9CA) \\sim Ueq, Uanis(C0DA) \\sim Ueq, Uanis(C4DA) \\sim Ueq,
Uanis(C1DA) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C3DA) \\sim Ueq,
Uanis(C141) \\sim Ueq, Uanis(C2DA) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C6DA) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(C8DA) \\sim Ueq,
Uanis(C144) \\sim Ueq, Uanis(C7DA) \\sim Ueq, Uanis(C0EA) \\sim Ueq,
Uanis(C9DA) \\sim Ueq, Uanis(C1EA) \\sim Ueq, Uanis(C2EA) \\sim Ueq,
Uanis(C3EA) \\sim Ueq, Uanis(C150) \\sim Ueq, Uanis(C5EA) \\sim Ueq,
Uanis(C4EA) \\sim Ueq, Uanis(C6EA) \\sim Ueq, Uanis(C9EA) \\sim Ueq,
Uanis(C5DA) \\sim Ueq, Uanis(C160) \\sim Ueq, Uanis(C162) \\sim Ueq,
Uanis(C167) \\sim Ueq, Uanis(C170) \\sim Ueq, Uanis(C172) \\sim Ueq,
Uanis(C173) \\sim Ueq, Uanis(C174) \\sim Ueq, Uanis(C197) \\sim Ueq,
Uanis(C202) \\sim Ueq, Uanis(C209) \\sim Ueq, Uanis(C267) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 C032(H03C,H03D,H03E), C03N(H03K,H03L,H03M), C04G(H04H,H04I,H04J), C2BA(H2BA,
 H2BB,H2BC), C3BA(H3BA,H3BB,H3BC), C119(H11D,H11E,H11F), C147(H14D,H14E,H14F),
 C176(H17A,H17B,H17C), C101(H10F,H10G,H10H), C111(H11G,H11H,H11I), C5AA(H5AA,
 H5AB,H5AC), C3CA(H3CA,H3CB,H3CC), C3DA(H3DA,H3DB,H3DC), C6EA(H6EA,H6EB,H6EC),
 C9EA(H9EC,H9EA,H9EB), C5DA(H5DA,H5DB,H5DC), C167(H16F,H16G,H16H), C174(H17F,
 H17G,H17H), C209(H20D,H20E,H20F)
5.b Ternary CH refined with riding coordinates:
 C01I(H01I), C01J(H01J), C01L(H01L), C01U(H01U), C024(H024), C02C(H02C),
 C02G(H02G), C02S(H02S), C031(H031), C038(H038), C03E(H03H), C047(H047),
 C04A(H04C), C04M(H04M), C04N(H04N), C05M(H05M), C58(H58), C0AA(H0AA),
 C2AA(H2AA), C69(H69), C70(H70), C108(H108), C138(H138), C203(H203), C37(H37),
 C57(H57), C76(H76), C01P(H01P), C01T(H01T), C020(H020), C02B(H02U), C02M(H02Z),
  C037(H037), C03B(H03R), C03T(H03Z), C045(H045), C04K(H04Z), C105(H105),
 C05A(H05S), C05V(H05Y), C064(H064), C7AA(H7AA), C9BA(H9BA), C9CA(H9CA),
 C0DA(H0DA), C142(H142), C5EA(H5EA), C173(H173)
5.c Secondary CH2 refined with riding coordinates:
 C023(H02A,H02B), C02P(H02D,H02E), C030(H03A,H03B), C033(H03F,H03G), C03M(H03I,
 H03J), C33(H33A,H33B), C34(H34A,H34B), C03O(H03N,H03O), C03Y(H03P,H03Q),
 C048(H04A,H04B), C04B(H04D,H04E), C04C(H04F,H04G), C04U(H04P,H04Q), C04Z(H04R,
 H04S), C056(H05A,H05B), C05K(H05F,H05G), C05Q(H05K,H05L), C06U(H06A,H06B),
 C61(H61A,H61B), C1AA(H1AA,H1AB), C63(H63A,H63B), C0BA(H0BA,H0BB), C65(H65A,
 H65B), C1BA(H1BA,H1BB), C4BA(H4BA,H4BB), C5BA(H5BA,H5BB), C6BA(H6BA,H6BB),
 C7EA(H7EA,H7EB), C75(H75A,H75B), C78(H78A,H78B), C86(H86A,H86B), C98(H98A,
 H98B), C107(H10D,H10E), C121(H12A,H12B), C126(H12F,H12G), C136(H13D,H13E),
 C49(H49A,H49B), C71(H71A,H71B), C72(H72A,H72B), C022(H02P,H02Q), C81(H81A,
 H81B), C028(H02R,H02T), C02L(H02Y,H), C02U(H02,HA), C92(H92A,H92B), C03D(H03S,
 H03T), C03R(H03X,H03Y), C042(H04T,H04U), C04E(H04V,H04W), C04P(H2,HI),
 C057(H05Q,H05R), C05E(H05T,H05U), C065(H06F,H06G), C073(H07A,H07B), C3AA(H3AA,
 H3AB), C6AA(H6AA,H6AB), C9AA(H9AA,H9AB), C0CA(H0CA,H0CB), C2CA(H2CA,H2CB),
 C5CA(H5CA,H5CB), C1CA(H1CA,H1CB), C1DA(H1DA,H1DB), C140(H14G,H14H), C2DA(H2DA,
 H2DB), C8DA(H8DA,H8DB), C0EA(H0EA,H0EB), C3EA(H3EA,H3EB), C150(H15G,H15H),
 C4EA(H4EA,H4EB), C160(H16D,H16E), C172(H17D,H17E), C197(H19A,H19B)
5.d Idealised Me refined as rotating group:
 C01R(H01A,H01B,H01C), C02R(H02F,H02H,H02I), C02Y(H02J,H02K,H02L), C02Z(H02M,
 H02N,H02O), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C04R(H04K,H04L,H04O),
 C48(H48A,H48B,H48C), C51(H51A,H51B,H51C), C05I(H05C,H05D,H05E), C05P(H05H,H05I,
 H05J), C06X(H06C,H06D,H06E), C68(H68A,H68B,H68C), C8CA(H8CA,H8CB,H8CC),
 C7BA(H7BA,H7BB,H7BC), C88(H88A,H88B,H88C), C93(H93A,H93B,H93C), C94(H94A,H94B,
 H94C), C106(H10A,H10B,H10C), C114(H11A,H11B,H11C), C123(H12C,H12D,H12E),
 C133(H13A,H13B,H13C), C137(H13F,H13G,H13H), C146(H14A,H14B,H14C), C153(H15A,
 H15B,H15C), C155(H15D,H15E,H15F), C164(H16A,H16B,H16C), C284(H28A,H28B,H28C),
 C02H(H02V,H02W,H02X), C03K(H03U,H03V,H03W), C96(H96A,H96B,H96C), C03U(H03,HB,
 HC), C03X(H1,HD,HE), C04F(H04X,H04Y,HF), C04L(H04,HG,HH), C04X(H3,HJ,HK),
 C054(H05N,H05O,H05P), C05O(H05V,H05W,H05X), C120(H12H,H12I,H12J), C7CA(H7CA,
 H7CB,H7CC), C127(H12K,H12L,H12M), C129(H12N,H12O,H12P), C131(H13I,H13J,H13K),
 C6CA(H6CA,H6CB,H6CC), C4CA(H4CA,H4CB,H4CC), C8BA(H8BA,H8BB,H8BC), C4DA(H4DA,
 H4DB,H4DC), C141(H14I,H14J,H14K), C6DA(H6DA,H6DB,H6DC), C143(H14L,H14M,H14N),
 C2EA(H2EA,H2EB,H2EC), C202(H20A,H20B,H20C), C267(H26A,H26B,H26C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              4929
_shelx_fab_checksum              90186
_olex2_submission_special_instructions 'No special instructions were received'