From Racemic Metal Nanoparticles to Optically Pure Enantiomers in One Pot.
Yang, Huayan; Yan, Juanzhu; Wang, Yu; Deng, Guocheng; Su, Haifeng; Zhao, Xiaojing; Xu, Chaofa; Teo, Boon K.; Zheng, Nanfeng; Journal of the American Chemical Society 139 (2017) 16113–16116; doi:10.1021/jacs.7b10448

data_4131761
_publ_section_title
;
 From Racemic Metal Nanoparticles to Optically Pure Enantiomers in One
 Pot.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16113
_journal_page_last               16116
_journal_paper_doi               10.1021/jacs.7b10448
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C456 H320 Ag78 F126 P12 S42'
_chemical_formula_sum            'C456 H320 Ag78 F126 P12 S42'
_chemical_formula_weight         18325.12
_space_group_crystal_system      orthorhombic
_space_group_IT_number           37
_space_group_name_Hall           'C 2 -2c'
_space_group_name_H-M_alt        'C c c 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.0185(10)
_cell_length_b                   48.2191(13)
_cell_length_c                   30.0392(7)
_cell_measurement_reflns_used    12404
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      74.0553
_cell_measurement_theta_min      3.2127
_cell_volume                     62311(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.01(10)
_diffrn_detector_area_resol_mean 10.3415
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -50.00   39.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.7992   38.0000   60.0000 178

  2 omega -122.00  -82.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -36.7992  -99.0000  -30.0000 80

  3 omega   24.00   60.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7992  -82.0000   50.0000 72

  4 omega   -1.00   24.00   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7992   82.0000   -7.0000 50

  5 omega  100.00  172.00   0.5000   38.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3907  111.0000   60.0000 144

  6 omega   41.00   98.00   0.5000   38.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3907  -45.0000  -90.0000 114

  7 omega   75.00  176.00   0.5000   38.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3907   61.0000 -120.0000 202

  8 omega   41.00   86.00   0.5000   38.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3907  -30.0000  120.0000 90

  9 omega  132.00  157.00   0.5000   38.0000
omega____ theta____ kappa____ phi______ frames
    -      110.3907  111.0000 -150.0000 50
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0119282000
_diffrn_orient_matrix_UB_12      0.0275830000
_diffrn_orient_matrix_UB_13      0.0195255000
_diffrn_orient_matrix_UB_21      -0.0286489000
_diffrn_orient_matrix_UB_22      0.0150490000
_diffrn_orient_matrix_UB_23      -0.0188759000
_diffrn_orient_matrix_UB_31      -0.0178245000
_diffrn_orient_matrix_UB_32      -0.0058353000
_diffrn_orient_matrix_UB_33      0.0435220000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61907
_diffrn_reflns_point_group_measured_fraction_full 0.709
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        65.086
_diffrn_reflns_theta_max         65.086
_diffrn_reflns_theta_min         3.215
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    21.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             34832
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
squeeze removed 4 CH2Cl2 and 2 hexane molecules per unit.
;
_refine_diff_density_max         3.214
_refine_diff_density_min         -3.102
_refine_diff_density_rms         0.207
_refine_ls_abs_structure_details
;
 Flack x determined using 6430 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2963
_refine_ls_number_reflns         37694
_refine_ls_number_restraints     806
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1107P)^2^+1078.0767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2112
_reflns_Friedel_coverage         0.395
_reflns_Friedel_fraction_full    0.410
_reflns_Friedel_fraction_max     0.410
_reflns_number_gt                28696
_reflns_number_total             37694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b10448_si_002.cif
_cod_data_source_block           y120625-14b_1
_cod_database_code               4131761
_shelx_estimated_absorpt_t_max   0.141
_shelx_estimated_absorpt_t_min   0.060
_reflns_odcompleteness_completeness 99.35
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C140-C137
 1.5 with sigma of 0.02
 C105-C102
 1.54 with sigma of 0.02
 C105-C103
 2.8 with sigma of 0.02
 C105-C101
 2.8 with sigma of 0.02
 C91-C87
 2.8 with sigma of 0.02
 C91-C89
 2.8 with sigma of 0.02
 C88-C91
 1.54 with sigma of 0.02
 C21-C17
 2.8 with sigma of 0.02
 C14-C10
 2.8 with sigma of 0.02
 C18-C21
 1.54 with sigma of 0.02
 C67-C70
 1.5 with sigma of 0.02
 C66-C70
 2.9 with sigma of 0.02
 C70-C68
 2.9 with sigma of 0.02
 F46-F47
 2.15 with sigma of 0.02
 F47-F48
 2.15 with sigma of 0.02
 F48-F46
 2.15 with sigma of 0.02
 F33-F31
 2.15 with sigma of 0.02
 F31-F32
 2.15 with sigma of 0.02
 F32-F33
 2.15 with sigma of 0.02
 F34-F35
 2.15 with sigma of 0.02
 F35-F36
 2.15 with sigma of 0.02
 F36-F34
 2.15 with sigma of 0.02
 F20-F21
 2.15 with sigma of 0.02
 F21-F19
 2.15 with sigma of 0.02
 F19-F20
 2.15 with sigma of 0.02
 F15-F14
 2.15 with sigma of 0.02
 F14-F13
 2.15 with sigma of 0.02
 F13-F15
 2.15 with sigma of 0.02
 F16-F17
 2.15 with sigma of 0.02
 F17-F18
 2.15 with sigma of 0.02
 F18-F16
 2.15 with sigma of 0.02
 F27-F26
 2.2 with sigma of 0.02
 F26-F25
 2.2 with sigma of 0.02
 F25-F27
 2.2 with sigma of 0.02
 F62-F63
 2.2 with sigma of 0.02
 F63-F61
 2.2 with sigma of 0.02
 F61-F62
 2.2 with sigma of 0.02
 F21-C147
 1.35 with sigma of 0.02
 C147-F20
 1.35 with sigma of 0.02
 C147-F19
 1.35 with sigma of 0.02
 C119-F60
 1.35 with sigma of 0.02
 C119-F59
 1.35 with sigma of 0.02
 C119-F58
 1.35 with sigma of 0.02
 C56-F48
 1.35 with sigma of 0.02
 C56-F46
 1.35 with sigma of 0.02
 C56-F47
 1.35 with sigma of 0.02
 C91-F34
 1.35 with sigma of 0.02
 C91-F35
 1.35 with sigma of 0.02
 F36-C91
 1.35 with sigma of 0.02
 C35-F14
 1.35 with sigma of 0.02
 C35-F15
 1.35 with sigma of 0.02
 C35-F13
 1.35 with sigma of 0.02
 C7-F1
 1.35 with sigma of 0.02
 C70-F25
 1.35 with sigma of 0.02
 C70-F26
 1.35 with sigma of 0.02
 C70-F27
 1.35 with sigma of 0.02
 F6-C21
 1.35 with sigma of 0.02
 F9-C14 = F7-C14 = F8-C14
 1.35 with sigma of 0.02
 F40-C105 = F42-C105 = F41-C105
 1.35 with sigma of 0.02
 C133-C130
 1.5 with sigma of 0.02
 F55-C133 = F57-C133 = F56-C133
 1.35 with sigma of 0.02
 F57-F55
 2.4 with sigma of 0.02
 F55-F56
 2.4 with sigma of 0.02
 F56-F57
 2.4 with sigma of 0.02
 C21-C18 = C7-C4 = C14-C11 = C35-C32 = C28-C25 = C70-C67 = C77-C74 = C84-C81 =
 C112-C109 = C98-C95 = C91-C88 = C49-C46 = C56-C53 = C126-C123 = C119-C116
 1.5 with sigma of 0.02
 F63-C126
 1.3 with sigma of 0.02
 F54-F53
 2.4 with sigma of 0.02
 F53-F52
 2.4 with sigma of 0.02
 F52-F54
 2.4 with sigma of 0.02
 F4-C21
 1.3 with sigma of 0.02
 F7-F8
 2.4 with sigma of 0.04
 F8-F9
 2.4 with sigma of 0.04
 F9-F7
 2.4 with sigma of 0.04
3. Restrained planarity
 C56, C53, C54, C52, C51, C50, C55
 with sigma of 0.1
 C105, C102, C103, C104, C99, C100, C101
 with sigma of 0.1
 C102, C105, C103, C104, C99, C100, C101
 with sigma of 0.1
 C91, C88, C87, C86, C85, C90, C89
 with sigma of 0.1
 C21, C18, C17, C16, C15, C20, C19
 with sigma of 0.1
 C70, C66, C68, C69, C64, C65, C67
 with sigma of 0.1
 C67, C70, C66, C68, C69, C64, C65
 with sigma of 0.1
4. Rigid bond restraints
 C138, C137
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C137, C140
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C219, C220
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C176, C193
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C187, C186
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C162, C161
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C160, C159
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C167, C168
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C150, C151
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F9, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F6, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F5, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F54, C140
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F52, C140
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F62, C126
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F33, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F36, C91
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F42, C105
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Ag28 \\sim S15 \\sim Ag40 \\sim S17: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C97 \\sim C96 \\sim C92: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C210 \\sim C211 \\sim C209: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C176 \\sim C175 \\sim C177: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C180 \\sim C179 \\sim C175: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C187 \\sim C188 \\sim C186: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C197 \\sim C198 \\sim C196: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C162 \\sim C157 \\sim C161: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C159 \\sim C160 \\sim C158: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C165 \\sim C166 \\sim C164: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C168 \\sim C167 \\sim C163: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C155 \\sim C156 \\sim C154: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C150 \\sim C151 \\sim C149: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C172 \\sim C171 \\sim C173: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C173 \\sim C172 \\sim C174: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C188 \\sim C187 \\sim C189: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C186 \\sim C185 \\sim C187: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C191 \\sim C165 \\sim C167: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C171 \\sim C170 \\sim C172: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C49 \\sim F49 \\sim F51 \\sim F50 \\sim C47: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C94) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(F21) \\sim Ueq, Uanis(F54) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C140)
\\sim Ueq, Uanis(C187) \\sim Ueq, Uanis(C166) \\sim Ueq, Uanis(C151) \\sim Ueq,
Uanis(C173) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C165) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C173) \\sim Ueq,
Uanis(C172) \\sim Ueq, Uanis(C187) \\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(C91)
\\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(C162) \\sim Ueq, Uanis(C157) \\sim Ueq,
Uanis(C158) \\sim Ueq, Uanis(C159) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F52) \\sim Ueq, Uanis(F53) \\sim Ueq, Uanis(F54) \\sim Ueq, Uanis(F62)
\\sim Ueq, Uanis(F63) \\sim Ueq, Uanis(F61) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(F58) \\sim Ueq, Uanis(F59) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(F57)
\\sim Ueq, Uanis(F47) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(F48) \\sim Ueq,
Uanis(F46) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F26)
\\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F6) \\sim Ueq,
Uanis(F4) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F5) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
6.a Secondary CH2 refined with riding coordinates:
 C181(H18A,H18B), C213(H21A,H21B), C183(H18C,H18D), C182(H18E,H18F), C156(H15A,
 H15B), C154(H15C,H15D), C155(H15E,H15F)
6.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C207(H207), C215(H215), C214(H214), C115(H115), C34(H34),
 C203(H203), C204(H204), C23(H23), C205(H205), C86(H86), C58(H58), C24(H24),
 C37(H37), C27(H27), C223(H223), C72(H72), C227(H227), C26(H26), C111(H111),
 C30(H30), C73(H73), C76(H76), C75(H75), C195(H195), C194(H194), C193(H193),
 C192(H192), C191(H191), C38(H38), C94(H94), C93(H93), C97(H97), C96(H96),
 C66(H66), C68(H68), C69(H69), C65(H65), C59(H59), C117(H117), C61(H61),
 C31(H31), C224(H224), C107(H107), C90(H90), C114(H114), C226(H226), C55(H55),
 C54(H54), C40(H40), C47(H47), C45(H45), C44(H44), C48(H48), C62(H62),
 C206(H206), C158(H158), C159(H159), C160(H160), C161(H161), C162(H162),
 C121(H121), C125(H125), C124(H124), C122(H122), C17(H17), C16(H16), C20(H20),
 C19(H19), C139(H139), C138(H138), C136(H136), C135(H135), C89(H89), C33(H33),
 C108(H108), C110(H110), C184(H184), C185(H185), C186(H186), C187(H187),
 C188(H188), C196(H196), C200(H200), C199(H199), C198(H198), C197(H197),
 C51(H51), C5AA(H5AA), C212(H212), C211(H211), C210(H210), C209(H209), C10(H10),
  C12(H12), C13(H13), C9(H9), C104(H104), C103(H103), C101(H101), C100(H100),
 C131(H131), C132(H132), C128(H128), C129(H129), C87(H87), C225(H225),
 C218(H218), C219(H219), C220(H220), C221(H221), C216(H216), C118(H118),
 C142(H142), C146(H146), C145(H145), C163(H163), C168(H168), C167(H167),
 C166(H166), C165(H165), C80(H80), C79(H79), C83(H83), C82(H82), C143(H143),
 C175(H175), C176(H176), C177(H177), C179(H179), C180(H180), C52(H52),
 C151(H151), C150(H150), C149(H149), C148(H148), C152(H152), C174(H174),
 C170(H170), C171(H171), C172(H172), C173(H173), C3(H3), C2(H2), C6(H6), C5(H5)
6.c Fitted hexagon refined as free rotating group:
 C190(C195,C194,C193,C192,C191), C95(C94,C93,C92,C97,C96), C66(C67,C68,C69,C64,
 C65), C47(C46,C45,C44,C43,C48), C158(C159,C160,C161,C162,C157), C121(C120,C125,
 C124,C123,C122), C18(C17,C16,C15,C20,C19), C134(C139,C138,C137,C136,C135),
 C189(C184,C185,C186,C187,C188), C196(C201,C200,C199,C198,C197), C5AA(C212,C211,
 C210,C209,C208), C10(C11,C12,C13,C8,C9), C99(C104,C103,C102,C101,C100),
 C130(C131,C132,C127,C128,C129), C217(C218,C219,C220,C221,C216), C163(C168,C167,
 C166,C165,C164), C81(C80,C79,C78,C83,C82), C175(C176,C177,C178,C179,C180),
 C151(C150,C149,C148,C153,C152), C174(C169,C170,C171,C172,C173), C4(C3,C2,C1,C6,
 C5)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'