An insight, at the atomic level, into the intramolecular metallophilic interaction in nanoclusters
Li, Hao; Zhou, Chuanjun; Wang, Endong; Kang, Xi; Xu, Wen Wu; Zhu, Manzhou; Chemical Communications  (2022) –; doi:10.1039/D2CC00987K

data_7129929
_publ_section_title
;
 An insight, at the atomic level, into the intramolecular metallophilic
 interaction in nanoclusters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00987K
_journal_year                    2022
_chemical_formula_moiety         'C204 H174 Au13 Cl24 Cu2 P8 S6, F6 Sb'
_chemical_formula_sum            'C204 H174 Au13 Cl24 Cu2 F6 P8 S6 Sb'
_chemical_formula_weight         6839.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-03-18 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.253(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1117(7)
_cell_length_b                   35.1137(10)
_cell_length_c                   36.6942(13)
_cell_measurement_reflns_used    78301
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.42
_cell_measurement_theta_min      3.49
_cell_volume                     25706.0(15)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.86, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      '1431 frames, detector distance = 60 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            144587
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         3.855
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    18.131
_exptl_absorpt_correction_T_max  0.1740
_exptl_absorpt_correction_T_min  0.0232
_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_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12848
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.233
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2083
_refine_ls_number_reflns         40689
_refine_ls_number_restraints     2569
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25356
_reflns_number_total             40689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00987k2.cif
_cod_data_source_block           1_sq
_cod_database_code               7129929
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.115
_shelx_estimated_absorpt_t_min   0.061
_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
 C40-C73 \\sim C40-C05X \\sim C40-C24 \\sim C05X-C24
 with sigma of 0.04
 C67-C40 \\sim C67-C73 \\sim C67-C05X \\sim C67-C24
 with sigma of 0.02
 C84-C4 \\sim C84-C6 \\sim C84-C30 \\sim C4-C6 \\sim C4-C30 \\sim C6-C30
 with sigma of 0.04
 C19-C84 \\sim C19-C4 \\sim C19-C6 \\sim C19-C30
 with sigma of 0.02
 C5-C18 \\sim C5-C10 \\sim C5-C9 \\sim C5-C7
 with sigma of 0.02
 C18-C10 \\sim C18-C9 \\sim C18-C7 \\sim C10-C9 \\sim C10-C7 \\sim C9-C7
 with sigma of 0.04
 C75-C03F \\sim C75-C05P \\sim C75-C06M \\sim C03F-C05P \\sim C03F-C06M \\sim
C05P-C06M
 with sigma of 0.04
 C43-C75 \\sim C43-C03F \\sim C43-C05P \\sim C43-C06M
 with sigma of 0.02
 C04I-C13 \\sim C04I-C12 \\sim C04I-C17 \\sim C13-C12 \\sim C13-C17 \\sim
C12-C17
 with sigma of 0.04
 C11-C04I \\sim C11-C13 \\sim C11-C12 \\sim C11-C17
 with sigma of 0.02
 C14-C03B \\sim C14-C16 \\sim C14-C20 \\sim C14-C15
 with sigma of 0.02
 C03B-C16 \\sim C03B-C20 \\sim C03B-C15 \\sim C16-C20 \\sim C16-C15
 with sigma of 0.04
 C05X-C24 \\sim C05X-C40 \\sim C05X-C73 \\sim C24-C40 \\sim C24-C73 \\sim
C40-C73
 with sigma of 0.04
 C67-C05X \\sim C67-C24 \\sim C67-C40 \\sim C67-C73
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C01J \\sim C01X \\sim C03P \\sim C04K \\sim C04G \\sim C02X \\sim C01K \\sim
C02O \\sim C05D \\sim C04Y \\sim C02T \\sim C01V \\sim C01L \\sim C01R \\sim
C023 \\sim C02I \\sim C04R \\sim C028 \\sim C01O \\sim C021 \\sim C02S \\sim
C037 \\sim C045 \\sim C03J \\sim C01Q \\sim C01W \\sim C02F \\sim C027 \\sim
C02A \\sim C01S \\sim C01U \\sim C01N \\sim C02N \\sim C03C \\sim C040 \\sim
C03U \\sim C01Y \\sim C036 \\sim C034 \\sim C03F \\sim C053 \\sim C05J \\sim
C01Z \\sim C04D \\sim C05M \\sim C04B \\sim C04U \\sim C03L \\sim C020 \\sim
C01M \\sim C02G \\sim C032 \\sim C038 \\sim C031 \\sim C022 \\sim C03A \\sim
C052 \\sim C03B \\sim C03W \\sim C03X \\sim C025 \\sim C03Q \\sim C050 \\sim
C05K \\sim C06N \\sim C03O \\sim C026 \\sim C02E \\sim C044 \\sim C046 \\sim
C02Z \\sim C024 \\sim C029 \\sim C03V \\sim C06B \\sim C049 \\sim C03Y \\sim
C03I \\sim C02B \\sim C033 \\sim C05A \\sim C04L \\sim C065 \\sim C03N \\sim
C02C \\sim C02H \\sim C04V \\sim C04W \\sim C03Z \\sim C04X \\sim C04N \\sim
C02J \\sim C02M \\sim C03H \\sim C04M \\sim C066 \\sim C05H \\sim C02L \\sim
C02Q \\sim C03R \\sim C04E \\sim C04O \\sim C061 \\sim C04H \\sim C02R \\sim
C05G \\sim C3 \\sim C1 \\sim C49 \\sim C05F \\sim C02W \\sim C035 \\sim C05B
\\sim C05U \\sim C06L \\sim C05Q \\sim C030 \\sim C03D \\sim C04Q \\sim C042
\\sim C02P \\sim C051 \\sim C059 \\sim C03E \\sim C05C \\sim C54 \\sim C84
\\sim C05V \\sim C043 \\sim C03M \\sim C04T \\sim C06A \\sim C069 \\sim C05R
\\sim C067 \\sim C03S \\sim C041 \\sim C04A \\sim C058 \\sim C05O \\sim C06D
\\sim C05T \\sim C05I \\sim C04F \\sim C04I \\sim C04Z \\sim C04P \\sim C02V
\\sim C04S \\sim C05W \\sim C04J \\sim C054 \\sim C055 \\sim C057 \\sim C05L
\\sim C05P \\sim C05S \\sim C05X \\sim C05Z \\sim C060 \\sim C062 \\sim C063
\\sim C064 \\sim C068 \\sim C06C \\sim C06E \\sim C06F \\sim C06J \\sim C06M
\\sim C06O \\sim C24 \\sim C40 \\sim C67 \\sim C73 \\sim C8 \\sim C047 \\sim
C06P \\sim C05Y \\sim C2 \\sim C03K \\sim C4 \\sim C6 \\sim C19 \\sim C30 \\sim
C18 \\sim C70 \\sim C039 \\sim C02D \\sim C02K \\sim C03T \\sim C5 \\sim C10
\\sim C9 \\sim C7 \\sim C43 \\sim C75 \\sim C13 \\sim C11 \\sim C12 \\sim C17
\\sim C14 \\sim C16 \\sim C20 \\sim C15: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C01J) \\sim Ueq, Uanis(C01X) \\sim Ueq, Uanis(C03P) \\sim Ueq,
Uanis(C04K) \\sim Ueq, Uanis(C04G) \\sim Ueq, Uanis(C02X) \\sim Ueq,
Uanis(C01K) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C05D) \\sim Ueq,
Uanis(C04Y) \\sim Ueq, Uanis(C02T) \\sim Ueq, Uanis(C01V) \\sim Ueq,
Uanis(C01L) \\sim Ueq, Uanis(C01R) \\sim Ueq, Uanis(C023) \\sim Ueq,
Uanis(C02I) \\sim Ueq, Uanis(C04R) \\sim Ueq, Uanis(C028) \\sim Ueq,
Uanis(C01O) \\sim Ueq, Uanis(C021) \\sim Ueq, Uanis(C02S) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C045) \\sim Ueq, Uanis(C03J) \\sim Ueq,
Uanis(C01Q) \\sim Ueq, Uanis(C01W) \\sim Ueq, Uanis(C02F) \\sim Ueq,
Uanis(C027) \\sim Ueq, Uanis(C02A) \\sim Ueq, Uanis(C01S) \\sim Ueq,
Uanis(C01U) \\sim Ueq, Uanis(C01N) \\sim Ueq, Uanis(C02N) \\sim Ueq,
Uanis(C03C) \\sim Ueq, Uanis(C040) \\sim Ueq, Uanis(C03U) \\sim Ueq,
Uanis(C01Y) \\sim Ueq, Uanis(C036) \\sim Ueq, Uanis(C034) \\sim Ueq,
Uanis(C03F) \\sim Ueq, Uanis(C053) \\sim Ueq, Uanis(C05J) \\sim Ueq,
Uanis(C01Z) \\sim Ueq, Uanis(C04D) \\sim Ueq, Uanis(C05M) \\sim Ueq,
Uanis(C04B) \\sim Ueq, Uanis(C04U) \\sim Ueq, Uanis(C03L) \\sim Ueq,
Uanis(C020) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C02G) \\sim Ueq,
Uanis(C032) \\sim Ueq, Uanis(C038) \\sim Ueq, Uanis(C031) \\sim Ueq,
Uanis(C022) \\sim Ueq, Uanis(C03A) \\sim Ueq, Uanis(C052) \\sim Ueq,
Uanis(C03B) \\sim Ueq, Uanis(C03W) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C025) \\sim Ueq, Uanis(C03Q) \\sim Ueq, Uanis(C050) \\sim Ueq,
Uanis(C05K) \\sim Ueq, Uanis(C06N) \\sim Ueq, Uanis(C03O) \\sim Ueq,
Uanis(C026) \\sim Ueq, Uanis(C02E) \\sim Ueq, Uanis(C044) \\sim Ueq,
Uanis(C046) \\sim Ueq, Uanis(C02Z) \\sim Ueq, Uanis(C024) \\sim Ueq,
Uanis(C029) \\sim Ueq, Uanis(C03V) \\sim Ueq, Uanis(C06B) \\sim Ueq,
Uanis(C049) \\sim Ueq, Uanis(C03Y) \\sim Ueq, Uanis(C03I) \\sim Ueq,
Uanis(C02B) \\sim Ueq, Uanis(C033) \\sim Ueq, Uanis(C05A) \\sim Ueq,
Uanis(C04L) \\sim Ueq, Uanis(C065) \\sim Ueq, Uanis(C03N) \\sim Ueq,
Uanis(C02C) \\sim Ueq, Uanis(C02H) \\sim Ueq, Uanis(C04V) \\sim Ueq,
Uanis(C04W) \\sim Ueq, Uanis(C03Z) \\sim Ueq, Uanis(C04X) \\sim Ueq,
Uanis(C04N) \\sim Ueq, Uanis(C02J) \\sim Ueq, Uanis(C02M) \\sim Ueq,
Uanis(C03H) \\sim Ueq, Uanis(C04M) \\sim Ueq, Uanis(C066) \\sim Ueq,
Uanis(C05H) \\sim Ueq, Uanis(C02L) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C03R) \\sim Ueq, Uanis(C04E) \\sim Ueq, Uanis(C04O) \\sim Ueq,
Uanis(C061) \\sim Ueq, Uanis(C04H) \\sim Ueq, Uanis(C02R) \\sim Ueq,
Uanis(C05G) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C05F) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C035) \\sim Ueq,
Uanis(C05B) \\sim Ueq, Uanis(C05U) \\sim Ueq, Uanis(C06L) \\sim Ueq,
Uanis(C05Q) \\sim Ueq, Uanis(C030) \\sim Ueq, Uanis(C03D) \\sim Ueq,
Uanis(C04Q) \\sim Ueq, Uanis(C042) \\sim Ueq, Uanis(C02P) \\sim Ueq,
Uanis(C051) \\sim Ueq, Uanis(C059) \\sim Ueq, Uanis(C03E) \\sim Ueq,
Uanis(C05C) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C05V)
\\sim Ueq, Uanis(C043) \\sim Ueq, Uanis(C03M) \\sim Ueq, Uanis(C04T) \\sim Ueq,
Uanis(C06A) \\sim Ueq, Uanis(C069) \\sim Ueq, Uanis(C05R) \\sim Ueq,
Uanis(C067) \\sim Ueq, Uanis(C03S) \\sim Ueq, Uanis(C041) \\sim Ueq,
Uanis(C04A) \\sim Ueq, Uanis(C058) \\sim Ueq, Uanis(C05O) \\sim Ueq,
Uanis(C06D) \\sim Ueq, Uanis(C05T) \\sim Ueq, Uanis(C05I) \\sim Ueq,
Uanis(C04F) \\sim Ueq, Uanis(C04I) \\sim Ueq, Uanis(C04Z) \\sim Ueq,
Uanis(C04P) \\sim Ueq, Uanis(C02V) \\sim Ueq, Uanis(C04S) \\sim Ueq,
Uanis(C05W) \\sim Ueq, Uanis(C04J) \\sim Ueq, Uanis(C054) \\sim Ueq,
Uanis(C055) \\sim Ueq, Uanis(C057) \\sim Ueq, Uanis(C05L) \\sim Ueq,
Uanis(C05P) \\sim Ueq, Uanis(C05S) \\sim Ueq, Uanis(C05X) \\sim Ueq,
Uanis(C05Z) \\sim Ueq, Uanis(C060) \\sim Ueq, Uanis(C062) \\sim Ueq,
Uanis(C063) \\sim Ueq, Uanis(C064) \\sim Ueq, Uanis(C068) \\sim Ueq,
Uanis(C06C) \\sim Ueq, Uanis(C06E) \\sim Ueq, Uanis(C06F) \\sim Ueq,
Uanis(C06J) \\sim Ueq, Uanis(C06M) \\sim Ueq, Uanis(C06O) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C047) \\sim Ueq, Uanis(C06P) \\sim Ueq, Uanis(C05Y)
\\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C03K) \\sim Ueq, Uanis(C4) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C039) \\sim Ueq, Uanis(C02D) \\sim Ueq,
Uanis(C02K) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C43) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C16) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C01X(H01X), C03P(H03P), C04G(H04G), C02X(H02X), C02O(H02O), C05D(H05D),
 C02T(H02T), C01V(H01V), C01R(H01R), C023(H023), C04R(H04R), C028(H028),
 C021(H021), C02S(H02S), C045(H045), C03J(H03J), C01W(H01W), C02F(H02F),
 C02A(H02A), C01S(H01S), C01N(H01N), C02N(H02N), C040(H040), C03U(H03U),
 C036(H036), C034(H034), C053(H053), C05J(H05J), C04D(H04D), C05M(H05M),
 C04U(H04U), C03L(H03L), C01M(H01M), C02G(H02G), C038(H038), C031(H031),
 C03A(H03A), C052(H052), C03W(H03W), C03X(H03X), C03Q(H03Q), C050(H050),
 C06N(H06N), C03O(H03O), C02E(H02E), C044(H044), C02Z(H02Z), C024(H024),
 C03V(H03V), C06B(H06B), C03Y(H03Y), C03I(H03I), C033(H033), C05A(H05A),
 C065(H065), C03N(H03N), C04V(H04V), C04W(H04W), C04X(H04X), C04N(H04N),
 C02M(H02M), C03H(H03H), C066(H066), C05H(H05H), C02L(H02L), C03R(H03R),
 C04E(H04E), C061(H061), C04H(H04H), C05G(H05G), C3(H3), C49(H49), C05F(H05F),
 C05B(H05B), C05U(H05U), C05Q(H05Q), C030(H030), C04Q(H04Q), C042(H042),
 C051(H051), C059(H059), C05C(H05C), C54(H54), C05V(H05V), C043(H043),
 C04T(H04T), C06A(H06A), C05R(H05R), C067(H067), C041(H041), C058(H058),
 C05O(H05O), C05T(H05T), C05I(H05I), C04Z(H04Z), C04P(H04P), C04S(H04S),
 C05W(H05W), C04J(H04J), C054(H054), C055(H055), C057(H057), C05L(H05L),
 C05S(H05S), C060(H060), C062(H062), C063(H063), C064(H064), C06E(H06E),
 C06F(H06F), C06J(H06J), C06O(H06O), C047(H047), C06P(H06P), C2(H2), C03K(H03K),
  C70(H70), C039(H039), C02K(H02K), C03T(H03T)
4.b Fitted hexagon refined as free rotating group:
 C01J(C01X,C03P,C04K,C04G,C02X), C01K(C02O,C05D,C04Y,C02T,C01V), C01L(C01R,
 C023,C02I,C04R,C028), C01O(C021,C02S,C037,C045,C03J), C01Q(C01W,C02F,C027,C02A,
 C01S), C01U(C01N,C02N,C03C,C040,C03U), C01Y(C036,C034,C03F,C053,C05J),
 C01Z(C04D,C05M,C04B,C04U,C03L), C020(C01M,C02G,C032,C038,C031), C022(C03A,C052,
 C03B,C03W,C03X), C025(C03Q,C050,C05K,C06N,C03O), C026(C02E,C044,C046,C02Z,
 C024), C029(C03V,C06B,C049,C03Y,C03I), C02B(C033,C05A,C04L,C065,C03N),
 C02H(C04V,C04W,C03Z,C04X,C04N), C02J(C02M,C03H,C04M,C066,C05H), C02Q(C03R,C04E,
 C04O,C061,C04H), C02R(C05G,C3,C1,C49,C05F), C035(C05B,C05U,C06L,C05Q,C030),
 C03D(C04Q,C042,C02P,C051,C059), C03E(C05C,C54,C84,C05V,C043), C03M(C04T,C06A,
 C069,C05R,C067), C04A(C058,C05O,C06D,C05T,C05I), C04I(C04Z,C04P,C02V,C04S,
 C05W), C8(C047,C06P,C05Y,C2,C03K), C18(C70,C039,C02D,C02K,C03T)
4.c Idealised Me refined as rotating group:
 C05P(H05E,H05K,H05N), C06M(H06C,H06D,H06G), C24(H24A,H24B,H24C), C40(H40A,
 H40B,H40C), C73(H73A,H73B,H73C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C30(H30A,
 H30B,H30C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C75(H75A,
 H75B,H75C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C17(H17A,H17B,H17C),
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              39594
_shelx_fab_checksum              22011
_olex2_submission_special_instructions 'No special instructions were received'