Snapshots of key intermediates unveiling the growth from silver ions to Ag70 nanoclusters
Luo, Xi-Ming; Huang, Shuo; Luo, Peng; Ma, Kai; Wang, Zhao-Yang; Dong, Xi-Yan; Zang, Shuang-Quan; Chemical Science 13 (2022) 11110–11118; doi:10.1039/D2SC04204E

data_1567540
_publ_section_title
;
 Snapshots of key intermediates unveiling the growth from silver ions to
 Ag70 nanoclusters
;
_journal_issue                   37
_journal_name_full               'Chemical Science'
_journal_page_first              11110
_journal_page_last               11118
_journal_paper_doi               10.1039/D2SC04204E
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety
'C64.58 H104.01 Ag24 F30 N6.86 O26.86 S9, 1.14(C3 H7 N O)'
_chemical_formula_sum            'C68 H112 Ag24 F30 N8 O28 S9'
_chemical_formula_weight         4937.07
_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             2022-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-28 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.120(2)
_cell_angle_beta                 110.998(3)
_cell_angle_gamma                104.208(2)
_cell_formula_units_Z            1
_cell_length_a                   14.2139(5)
_cell_length_b                   15.6549(4)
_cell_length_c                   17.3498(6)
_cell_measurement_reflns_used    16209
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      27.6900
_cell_measurement_theta_min      2.4990
_cell_volume                     3439.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     23.00  64.00   0.50    2.50    --    3.80  38.00-150.00   82
  2  \w    -26.00  88.00   0.50    2.50    --    3.80  57.00 -30.00  228
  3  \w    -25.00   2.00   0.50    2.50    --    3.80  57.00 120.00   54
  4  \w     11.00  89.00   0.50    2.50    --    3.80  57.00 120.00  156
  5  \w    -31.00  27.00   0.50    2.50    --    3.80  77.00-120.00  116
  6  \w     31.00  80.00   0.50    2.50    --    3.80  77.00-120.00   98
  7  \w    -19.00  80.00   0.50    2.50    --    3.80  57.00  30.00  198
  8  \w     39.00  92.00   0.50    2.50    --    3.80  82.00  60.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0497147000
_diffrn_orient_matrix_UB_12      -0.0050133000
_diffrn_orient_matrix_UB_13      -0.0323856000
_diffrn_orient_matrix_UB_21      -0.0240448000
_diffrn_orient_matrix_UB_22      -0.0051963000
_diffrn_orient_matrix_UB_23      0.0295011000
_diffrn_orient_matrix_UB_31      0.0084907000
_diffrn_orient_matrix_UB_32      0.0469320000
_diffrn_orient_matrix_UB_33      0.0077545000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54748
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.338
_diffrn_reflns_theta_min         2.026
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.384
_exptl_crystal_description       needle
_exptl_crystal_F_000             2342
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.152
_refine_diff_density_min         -1.673
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         15940
_refine_ls_number_restraints     1065
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1467P)^2^+16.3668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10916
_reflns_number_total             15940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc04204e4.cif
_cod_data_source_block           ag24
_cod_depositor_comments
'Adding full bibliography for 1567539--1567541.cif.'
_cod_database_code               1567540
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     ' '
_shelx_estimated_absorpt_t_max   0.842
_shelx_estimated_absorpt_t_min   0.717
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. 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
2. Restrained distances
 C16-C15
 1.51 with sigma of 0.01
 O5-C16 = O7-C16
 1.25 with sigma of 0.01
 F3-C15 = F5-C15 = F6-C15
 1.35 with sigma of 0.01
 F7-C15 = F8-C15 = F9-C15
 1.35 with sigma of 0.01
 F10-C17 = F12-C17 = F11-C17
 1.35 with sigma of 0.01
 O11-C14 = O13-C14 = O4-C14
 1.25 with sigma of 0.01
 C17-C14
 1.51 with sigma of 0.01
 C19-C5
 1.51 with sigma of 0.01
 O9-C5 = O1-C5 = O1-C18 = O14-C18
 1.25 with sigma of 0.01
 C20-C18
 1.51 with sigma of 0.01
 F20-C20 = F19-C20 = F21-C20
 1.35 with sigma of 0.01
 F16-C19 = F18-C19 = F17-C19
 1.35 with sigma of 0.01
 C12-C1 = C7-C1
 1.53 with sigma of 0.01
 C23-C8 = C24-C8
 1.53 with sigma of 0.01
 C3-C2 = C4-C3
 1.53 with sigma of 0.01
 C24-C23
 2.5 with sigma of 0.02
 C27-C6 = C28-C6
 1.53 with sigma of 0.01
 C30-C6
 1.53 with sigma of 0.01
 N2-C31
 1.35 with sigma of 0.01
 S3_$1-C30_$1
 2.5 with sigma of 0.02
 Ag3-C26
 3.3 with sigma of 0.02
 C34-C13
 1.51 with sigma of 0.01
 O8-C13 = O15-C13 = O3-C13
 1.2 with sigma of 0.01
 F23-C34 = F24-C34 = F22-C34
 1.35 with sigma of 0.01
 O16-C37
 1.2 with sigma of 0.01
 O17-C39
 1.2 with sigma of 0.02
 N4-C39
 1.45 with sigma of 0.02
 O18-C42
 1.2 with sigma of 0.02
 N5-C42
 1.4 with sigma of 0.01
 Ag9-O18
 2.45 with sigma of 0.01
 C45-O20
 1.2 with sigma of 0.02
 N6-C46 = N6-C47 = N6-C45
 1.45 with sigma of 0.01
 O19-C45
 1.2 with sigma of 0.01
 C26-C8 = C25-C8
 1.53 with sigma of 0.01
 C26-C25
 2.5 with sigma of 0.02
 O12-C31
 1.2 with sigma of 0.02
 N4-C40
 1.45 with sigma of 0.02
 N3-C37 = N3-C36
 1.45 with sigma of 0.01
 N4-C38
 1.45 with sigma of 0.02
 N3-C41
 1.45 with sigma of 0.02
 C38-C40
 2.5 with sigma of 0.02
 N5-C43 = N5-C44
 1.45 with sigma of 0.01
 O18-C43
 2.7 with sigma of 0.02
 O18-C44
 3.5 with sigma of 0.02
 C44-C43
 2.6 with sigma of 0.02
 N2-C32 = N2-C33
 1.45 with sigma of 0.01
 N1-C10 = N1-C21 = N1-C22
 1.45 with sigma of 0.01
 C29-C6
 1.53 with sigma of 0.01
 F3-F6 \\sim F3-F5 \\sim F6-F5 \\sim F7-F9 \\sim F7-F8 \\sim F9-F8
 with sigma of 0.02
 F11-F12 \\sim F11-F10 \\sim F12-F10
 with sigma of 0.02
 C17-F10 \\sim C17-F13
 with sigma of 0.02
 C17-F11 \\sim C17-F15
 with sigma of 0.02
 C17-F12 \\sim C17-F14
 with sigma of 0.02
 C14-F15 \\sim F14-C14 \\sim F13-C14
 with sigma of 0.02
 O1-C20 \\sim C20-O14
 with sigma of 0.02
 C18-F19 \\sim F20-C18 \\sim F21-C18
 with sigma of 0.02
 F19-F20 \\sim F19-F21 \\sim F20-F21
 with sigma of 0.02
 F16-F17 \\sim F16-F18 \\sim F17-F18
 with sigma of 0.02
 O3-C34 \\sim C34-O15
 with sigma of 0.02
 C13-F22 \\sim C13-F23 \\sim C13-F24
 with sigma of 0.02
 F22-F23 \\sim F22-F24 \\sim F23-F24
 with sigma of 0.02
 C34-F22 \\sim C34-F26
 with sigma of 0.02
 C34-F23 \\sim C34-F27
 with sigma of 0.02
 C34-F24 \\sim C34-F25
 with sigma of 0.02
 N1-C35 \\sim N1-C22
 with sigma of 0.02
3. Restrained planarity
 O1, O14, C18, C20
 with sigma of 0.1
 Ag1B, Ag2, O3, O15, C13, C34
 with sigma of 0.1
 O19, O20, N6, C45, C46, C47
 with sigma of 0.1
 O18, N5, C42, C43, C44
 with sigma of 0.1
4. Rigid bond restraints
 F3, F5, F6, F7, F8, F9, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F10, F11, F12, F13, F14, F15, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F16, F17, F18, F19, F20, F21, O1, O9, O14, C5, C18, C19, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, O11, O13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F22, F23, F24, F25, F26, F27, O3, O8, O15, C13, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O19, O20, N6, C45, C46, C47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8, C24, C25, C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O17, N4, C38, C39, C40, O16, N3, C36, C37, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10, N1, C10, C21, C22, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Ag10 \\sim O19 \\sim O20 \\sim N6 \\sim C45 \\sim C46 \\sim C47: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C8 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O18 \\sim N5 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O12 \\sim N2 \\sim C31 \\sim C32 \\sim C33: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C6 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O10 \\sim Ag5: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(O13) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq,
Uanis(F18) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq,
Uanis(F24) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F27)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(O2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O18) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
6. Others
 Sof(Ag1)=1-FVAR(1)
 Sof(Ag12)=FVAR(1)
 Sof(Ag1B)=1-FVAR(2)
 Sof(Ag1A)=FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(3)
 Sof(F3)=Sof(F5)=Sof(F6)=FVAR(3)
 Sof(O13)=1-FVAR(4)
 Sof(O11)=FVAR(4)
 Sof(F13)=Sof(F14)=Sof(F15)=1-FVAR(5)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(5)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(O14)=Sof(C18)=Sof(C20)=1-FVAR(6)
 Sof(F16)=Sof(F17)=Sof(F18)=Sof(O9)=Sof(C5)=Sof(C19)=FVAR(6)
 Sof(H8B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=1-FVAR(7)
 Sof(H8A)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(7)
 Sof(H6B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=1-FVAR(8)
 Sof(H6A)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=FVAR(8)
 Sof(F25)=Sof(F26)=Sof(F27)=1-FVAR(9)
 Sof(F22)=Sof(F23)=Sof(F24)=FVAR(9)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(10)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(10)
 Sof(O17)=Sof(N4)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(11)
 Sof(O16)=Sof(N3)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(11)
 Fixed Sof: O8(0.5) O12(0.75) O15(0.5) O18(0.25) O19(0.5) O20(0.5) N2(0.75)
 N5(0.25) C31(0.75) H31(0.75) C32(0.75) H32A(0.75) H32B(0.75) H32C(0.75)
 C33(0.75) H33A(0.75) H33B(0.75) H33C(0.75) C42(0.25) H42(0.25) C43(0.25)
 H43A(0.25) H43B(0.25) H43C(0.25) C44(0.25) H44A(0.25) H44B(0.25) H44C(0.25)
 H45(0.5) H45A(0.5)
7.a Riding coordinates:
 C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C40(H40A,
 H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C36(H36A,H36B,H36C),
 C41(H41A,H41B,H41C)
7.b Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C6(H6A), C6(H6B), C8(H8A), C8(H8B)
7.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C31(H31), C39(H39), C42(H42), C45(H45), C45(H45A), C37(H37)
7.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C)
;
_shelx_res_checksum              54295
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.578
_oxdiff_exptl_absorpt_empirical_full_min 0.593