Au24(SAdm)16 Nanomolecules: X-ray Crystal Structure, Theoretical Analysis, Adaptability of Adamantane Ligands to Form Au23(SAdm)16 and Au25(SAdm)16, and Its Relation to Au25(SR)18.
Crasto, David; Barcaro, Giovanni; Stener, Mauro; Sementa, Luca; Fortunelli, Alessandro; Dass, Amala; Journal of the American Chemical Society 136 (2014) 14933–14940; doi:10.1021/ja507738e

data_4122812
_publ_section_title
;
 Au24(SAdm)16 Nanomolecules: X-ray Crystal Structure, Theoretical
 Analysis, Adaptability of Adamantane Ligands to Form Au23(SAdm)16 and
 Au25(SAdm)16, and Its Relation to Au25(SR)18.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14933
_journal_page_last               14940
_journal_paper_doi               10.1021/ja507738e
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C160 H240 Au24 S16'
_chemical_formula_sum            'C160 H240 Au24 S16'
_chemical_formula_weight         7403.66
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-07-29
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                89.736(9)
_cell_angle_beta                 77.790(8)
_cell_angle_gamma                80.239(9)
_cell_formula_units_Z            2
_cell_length_a                   16.362(3)
_cell_length_b                   19.900(3)
_cell_length_c                   32.189(5)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.64
_cell_measurement_theta_min      2.17
_cell_volume                     10090(3)
_computing_cell_refinement       'SAINT+ Ver. 8.30C (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 Verr. 2013.2-0 (Buker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ver. 8.30C (Bruker-AXS, 2013)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008-2013)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008-2013)'
_diffrn_ambient_temperature      100.28
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.783
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.50\% \w and 0.5\% \f scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'equatorially mounted graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.783
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            90503
_diffrn_reflns_point_group_measured_fraction_full 0.783
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         0.65
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, K FFCU 2K 90'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.571
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0637 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8787.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            '? ? brown'
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6704
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.791
_refine_diff_density_min         -2.552
_refine_diff_density_rms         0.491
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         27803
_refine_ls_number_restraints     4080
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17696
_reflns_number_total             27803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja507738e_si_002.cif
_cod_data_source_block           nov21_a
_cod_depositor_comments          'Adding full bibliography for 4122812.cif.'
_cod_database_code               4122812
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2A(0.093) H2B(0.093) H3(0.123) H4A(0.146) H4B(0.146) H5(0.165)
 H6A(0.17) H6B(0.17) H7(0.124) H8A(0.088) H8B(0.088) H9A(0.121) H9B(0.121)
 H10A(0.183) H10B(0.183) H2AA(0.122) H2AB(0.122) H3A(0.163) H4AA(0.126)
 H4AB(0.126) H5A(0.143) H6AA(0.131) H6AB(0.131) H7A(0.137) H8AA(0.129)
 H8AB(0.129) H9AA(0.09) H9AB(0.09) H10C(0.144) H10D(0.144) H2BA(0.11)
 H2BB(0.11) H3B(0.138) H4BA(0.135) H4BB(0.135) H5B(0.153) H6BA(0.184)
 H6BB(0.184) H7B(0.145) H8BA(0.115) H8BB(0.115) H9BA(0.125) H9BB(0.125)
 H10E(0.166) H10F(0.166) H2CA(0.091) H2CB(0.091) H3C(0.095) H4CA(0.111)
 H4CB(0.111) H5C(0.136) H6CA(0.142) H6CB(0.142) H7C(0.129) H8CA(0.091)
 H8CB(0.091) H9CA(0.076) H9CB(0.076) H10G(0.106) H10H(0.106) H2DA(0.081)
 H2DB(0.081) H3D(0.088) H4DA(0.139) H4DB(0.139) H5D(0.109) H6DA(0.117)
 H6DB(0.117) H7D(0.101) H8DA(0.071) H8DB(0.071) H9DA(0.073) H9DB(0.073)
 H10I(0.093) H10J(0.093) H2EA(0.139) H2EB(0.139) H3E(0.158) H4EA(0.189)
 H4EB(0.189) H5E(0.137) H6EA(0.129) H6EB(0.129) H7E(0.114) H8EA(0.087)
 H8EB(0.087) H9EA(0.12) H9EB(0.12) H10K(0.13) H10L(0.13) H2FA(0.057)
 H2FB(0.057) H3F(0.076) H4FA(0.056) H4FB(0.056) H5F(0.065) H6FA(0.065)
 H6FB(0.065) H7F(0.063) H8FA(0.069) H8FB(0.069) H9FA(0.058) H9FB(0.058)
 H10M(0.074) H10N(0.074) H2GA(0.06) H2GB(0.06) H3G(0.092) H4GA(0.101)
 H4GB(0.101) H5G(0.097) H6GA(0.099) H6GB(0.099) H7G(0.078) H8GA(0.066)
 H8GB(0.066) H9GA(0.09) H9GB(0.09) H10O(0.085) H10P(0.085) H2HA(0.054)
 H2HB(0.054) H3H(0.093) H4HA(0.087) H4HB(0.087) H5H(0.073) H6HA(0.088)
 H6HB(0.088) H7H(0.082) H8HA(0.075) H8HB(0.075) H9HA(0.048) H9HB(0.048)
 H10Q(0.082) H10R(0.082) H2IA(0.136) H2IB(0.136) H3I(0.172) H4IA(0.165)
 H4IB(0.165) H5I(0.156) H6IA(0.172) H6IB(0.172) H7I(0.171) H8IA(0.12)
 H8IB(0.12) H9IA(0.134) H9IB(0.134) H10S(0.19) H10T(0.19) H2JA(0.105)
 H2JB(0.105) H3J(0.111) H4JA(0.162) H4JB(0.162) H5J(0.129) H6JA(0.134)
 H6JB(0.134) H7J(0.118) H8JA(0.123) H8JB(0.123) H9JA(0.141) H9JB(0.141)
 H10U(0.129) H10V(0.129) H2KA(0.071) H2KB(0.071) H3K(0.098) H4KA(0.102)
 H4KB(0.102) H5K(0.091) H6KA(0.113) H6KB(0.113) H7K(0.079) H8KA(0.058)
 H8KB(0.058) H9KA(0.077) H9KB(0.077) H10W(0.099) H10X(0.099) H2LA(0.048)
 H2LB(0.048) H3L(0.066) H4LA(0.078) H4LB(0.078) H5L(0.084) H6LA(0.088)
 H6LB(0.088) H7L(0.074) H8LA(0.062) H8LB(0.062) H9LA(0.055) H9LB(0.055)
 H10Y(0.07) H10Z(0.07) H2MA(0.086) H2MB(0.086) H3M(0.091) H4MA(0.156)
 H4MB(0.156) H5M(0.127) H6MA(0.108) H6MB(0.108) H7M(0.086) H8MA(0.078)
 H8MB(0.078) H9MA(0.076) H9MB(0.076) H101(0.099) H102(0.099) H2NA(0.088)
 H2NB(0.088) H3N(0.113) H4NA(0.16) H4NB(0.16) H5N(0.144) H6NA(0.095)
 H6NB(0.095) H7N(0.1) H8NA(0.086) H8NB(0.086) H9NA(0.123) H9NB(0.123)
 H0AA(0.13) H1AA(0.13) H2OA(0.078) H2OB(0.078) H3O(0.106) H4OA(0.115)
 H4OB(0.115) H5O(0.092) H6OA(0.104) H6OB(0.104) H7O(0.083) H8OA(0.067)
 H8OB(0.067) H9OA(0.063) H9OB(0.063) H3AA(0.1) H5AA(0.1)
 Fixed X: H2A(0.925) H2B(0.8708) H3(0.9702) H4A(0.9552) H4B(0.9724) H5(0.8641)
 H6A(0.7316) H6B(0.8036) H7(0.7232) H8A(0.7221) H8B(0.6785) H9A(0.7631)
 H9B(0.8582) H10A(0.8344) H10B(0.8673) H2AA(1.1166) H2AB(1.1562) H3A(1.1794)
 H4AA(1.0576) H4AB(1.0557) H5A(0.9207) H6AA(0.9007) H6AB(0.9617) H7A(1.0209)
 H8AA(1.0604) H8AB(0.9599) H9AA(0.897) H9AB(0.9578) H10C(1.1578) H10D(1.1228)
 H2BA(0.77) H2BB(0.7268) H3B(0.6788) H4BA(0.6014) H4BB(0.6924) H5B(0.5848)
 H6BA(0.4879) H6BB(0.4736) H7B(0.474) H8BA(0.601) H8BB(0.5636) H9BA(0.6305)
 H9BB(0.7111) H10E(0.5814) H10F(0.5304) H2CA(0.5644) H2CB(0.5992) H3C(0.4511)
 H4CA(0.421) H4CB(0.4592) H5C(0.52) H6CA(0.6149) H6CB(0.5196) H7C(0.6117)
 H8CA(0.6952) H8CB(0.7216) H9CA(0.6667) H9CB(0.6056) H10G(0.5457) H10H(0.4763)
 H2DA(0.34) H2DB(0.367) H3D(0.2262) H4DA(0.2137) H4DB(0.2494) H5D(0.3255)
 H6DA(0.4154) H6DB(0.3179) H7D(0.397) H8DA(0.469) H8DB(0.509) H9DA(0.4665)
 H9DB(0.4021) H10I(0.3181) H10J(0.2574) H2EA(1.1474) H2EB(1.1042) H3E(1.2136)
 H4EA(1.1954) H4EB(1.1981) H5E(1.0888) H6EA(0.9686) H6EB(1.0507) H7E(0.9774)
 H8EA(0.962) H8EB(0.9128) H9EA(0.9793) H9EB(1.0702) H10K(1.0907) H10L(1.1262)
 H2FA(1.1002) H2FB(1.0669) H3F(1.085) H4FA(1.0016) H4FB(1.0582) H5F(0.9188)
 H6FA(0.8076) H6FB(0.8454) H7F(0.83) H8FA(0.9104) H8FB(0.8457) H9FA(0.8975)
 H9FB(0.996) H10M(0.971) H10N(0.9464) H2GA(0.4945) H2GB(0.4491) H3G(0.3425)
 H4GA(0.3597) H4GB(0.4413) H5G(0.4818) H6GA(0.4603) H6GB(0.3709) H7G(0.3656)
 H8GA(0.4602) H8GB(0.5139) H9GA(0.5861) H9GB(0.5806) H10O(0.3235) H10P(0.2845)
 H2HA(0.3736) H2HB(0.3963) H3H(0.2414) H4HA(0.1796) H4HB(0.2451) H5H(0.2608)
 H6HA(0.3165) H6HB(0.2239) H7H(0.3168) H8HA(0.4393) H8HB(0.4478) H9HA(0.4147)
 H9HB(0.3868) H10Q(0.3009) H10R(0.2143) H2IA(0.4367) H2IB(0.536) H3I(0.459)
 H4IA(0.3567) H4IB(0.3295) H5I(0.3142) H6IA(0.4379) H6IB(0.4262) H7I(0.5701)
 H8IA(0.6037) H8IB(0.5474) H9IA(0.3914) H9IB(0.348) H10S(0.5845) H10T(0.5184)
 H2JA(0.74) H2JB(0.759) H3J(0.7025) H4JA(0.7825) H4JB(0.7583) H5J(0.9011)
 H6JA(0.9997) H6JB(0.9351) H7J(0.9488) H8JA(0.9078) H8JB(0.9854) H9JA(0.9578)
 H9JB(0.863) H10U(0.8039) H10V(0.8126) H2KA(1.1337) H2KB(1.1207) H3K(1.2383)
 H4KA(1.2073) H4KB(1.1835) H5K(1.0763) H6KA(0.9918) H6KB(1.0872) H7K(1.0408)
 H8KA(1.0009) H8KB(0.9385) H9KA(0.9583) H9KB(1.0325) H10W(1.152) H10X(1.1865)
 H2LA(0.6165) H2LB(0.6428) H3L(0.5262) H4LA(0.5528) H4LB(0.5638) H5L(0.6744)
 H6LA(0.7751) H6LB(0.6839) H7L(0.7427) H8LA(0.7727) H8LB(0.8304) H9LA(0.7904)
 H9LB(0.7076) H10Y(0.6307) H10Z(0.5938) H2MA(0.7181) H2MB(0.6458) H3M(0.6706)
 H4MA(0.8066) H4MB(0.8172) H5M(0.9222) H6MA(0.8801) H6MB(0.8469) H7M(0.7343)
 H8MA(0.6839) H8MB(0.781) H9MA(0.898) H9MB(0.8741) H101(0.6289) H102(0.6892)
 H2NA(0.4967) H2NB(0.5509) H3N(0.486) H4NA(0.3356) H4NB(0.3672) H5N(0.2489)
 H6NA(0.2671) H6NB(0.2738) H7N(0.3856) H8NA(0.4896) H8NB(0.3976) H9NA(0.313)
 H9NB(0.352) H0AA(0.5041) H1AA(0.4231) H2OA(0.7305) H2OB(0.8138) H3O(0.853)
 H4OA(0.829) H4OB(0.7402) H5O(0.7552) H6OA(0.8559) H6OB(0.9032) H7O(0.9675)
 H8OA(0.883) H8OB(0.8458) H9OA(0.7157) H9OB(0.6696) H3AA(0.9544) H5AA(0.9663)
 Fixed Y: H2A(1.0321) H2B(0.9788) H3(1.0074) H4A(1.1227) H4B(1.1194)
 H5(1.2116) H6A(1.1866) H6B(1.1644) H7(1.0754) H8A(1.0188) H8B(1.0974)
 H9A(1.183) H9B(1.1575) H10A(0.983) H10B(1.0363) H2AA(1.1352) H2AB(1.1339)
 H3A(1.2381) H4AA(1.3169) H4AB(1.245) H5A(1.2921) H6AA(1.2987) H6AB(1.3501)
 H7A(1.2898) H8AA(1.1671) H8AB(1.1887) H9AA(1.1892) H9AB(1.1681) H10C(1.2435)
 H10D(1.3161) H2BA(1.253) H2BB(1.1939) H3B(1.3018) H4BA(1.3939) H4BB(1.3719)
 H5B(1.3914) H6BA(1.3137) H6BB(1.3567) H7B(1.2391) H8BA(1.157) H8BB(1.1913)
 H9BA(1.2837) H9BB(1.3077) H10E(1.2219) H10F(1.2986) H2CA(0.8928) H2CB(0.9321)
 H3C(0.919) H4CA(0.8071) H4CB(0.8143) H5C(0.7097) H6CA(0.7109) H6CB(0.7416)
 H7C(0.8143) H8CA(0.8674) H8CB(0.7861) H9CA(0.7223) H9CB(0.7625) H10G(0.9194)
 H10H(0.8723) H2DA(0.9397) H2DB(0.9679) H3D(1.0301) H4DA(1.096) H4DB(1.0181)
 H5D(1.0911) H6DA(1.1516) H6DB(1.1801) H7D(1.1644) H8DA(1.0518) H8DB(1.0755)
 H9DA(1.0318) H9DB(0.9785) H10I(1.0923) H10J(1.1428) H2EA(0.821) H2EB(0.7542)
 H3E(0.7371) H4EA(0.8116) H4EB(0.8562) H5E(0.9073) H6EA(0.8533) H6EB(0.8088)
 H7E(0.7357) H8EA(0.7525) H8EB(0.8182) H9EA(0.9242) H9EB(0.9257) H10K(0.683)
 H10L(0.7022) H2FA(1.0296) H2FB(1.0853) H3F(1.144) H4FA(1.122) H4FB(1.0517)
 H5F(1.036) H6FA(1.0882) H6FB(1.1452) H7F(1.1788) H8FA(1.1089) H8FB(1.0668)
 H9FA(0.9799) H9FB(0.9643) H10M(1.1954) H10N(1.2124) H2GA(1.1625) H2GB(1.1087)
 H3G(1.2089) H4GA(1.316) H4GB(1.2869) H5G(1.3321) H6GA(1.2752) H6GB(1.3081)
 H7G(1.1945) H8GA(1.1007) H8GB(1.1484) H9GA(1.2325) H9GB(1.2378) H10O(1.1499)
 H10P(1.2294) H2HA(0.8711) H2HB(0.8105) H3H(0.8429) H4HA(0.9568) H4HB(0.9585)
 H5H(1.0416) H6HA(1.0061) H6HB(0.9867) H7H(0.8909) H8HA(0.8389) H8HB(0.9158)
 H9HA(1.0087) H9HB(0.9914) H10Q(0.807) H10R(0.8604) H2IA(0.7334) H2IB(0.7026)
 H3I(0.6442) H4IA(0.5808) H4IB(0.6586) H5I(0.5844) H6IA(0.5214) H6IB(0.4943)
 H7I(0.5071) H8IA(0.6181) H8IB(0.5945) H9IA(0.6416) H9IB(0.696) H10S(0.5801)
 H10T(0.5306) H2JA(0.5812) H2JB(0.6516) H3J(0.586) H4JA(0.4783) H4JB(0.4766)
 H5J(0.4261) H6JA(0.4974) H6JB(0.4918) H7J(0.6083) H8JA(0.6645) H8JB(0.6029)
 H9JA(0.4914) H9JB(0.4822) H10U(0.6574) H10V(0.5921) H2KA(0.6627) H2KB(0.7432)
 H3K(0.7111) H4KA(0.6641) H4KB(0.616) H5K(0.6331) H6KA(0.7429) H6KB(0.7445)
 H7K(0.8402) H8KA(0.8221) H8KB(0.7917) H9KA(0.6666) H9KB(0.6153) H10W(0.8227)
 H10X(0.7945) H2LA(0.9018) H2LB(0.8364) H3L(0.9155) H4LA(1.0259) H4LB(1.0162)
 H5L(1.0663) H6LA(1.0004) H6LB(1.0163) H7L(0.8987) H8LA(0.8265) H8LB(0.8848)
 H9LA(0.9877) H9LB(0.9942) H10Y(0.8481) H10Z(0.9197) H2MA(0.7265) H2MB(0.6799)
 H3M(0.708) H4MA(0.6671) H4MB(0.7161) H5M(0.6177) H6MA(0.5115) H6MB(0.538)
 H7M(0.4996) H8MA(0.5543) H8MB(0.5179) H9MA(0.5894) H9MB(0.6704) H101(0.5992)
 H102(0.5936) H2NA(0.5663) H2NB(0.5429) H3N(0.4472) H4NA(0.4624) H4NB(0.5191)
 H5N(0.5676) H6NA(0.577) H6NB(0.4986) H7N(0.5086) H8NA(0.5781) H8NB(0.6249)
 H9NA(0.6621) H9NB(0.64) H0AA(0.4588) H1AA(0.4238) H2OA(0.3885) H2OB(0.4088)
 H3O(0.3027) H4OA(0.3066) H4OB(0.3302) H5O(0.4027) H6OA(0.4768) H6OB(0.3991)
 H7O(0.4553) H8OA(0.5006) H8OB(0.5393) H9OA(0.5085) H9OB(0.4506) H3AA(0.3793)
 H5AA(0.3388)
 Fixed Z: H2A(0.409) H2B(0.4342) H3(0.4764) H4A(0.4995) H4B(0.4487) H5(0.4767)
 H6A(0.5142) H6B(0.5409) H7(0.5416) H8A(0.4753) H8B(0.4756) H9A(0.4359)
 H9B(0.4096) H10A(0.5145) H10B(0.5415) H2AA(0.2276) H2AB(0.2691) H3A(0.2305)
 H4AA(0.2223) H4AB(0.2007) H5A(0.241) H6AA(0.316) H6AB(0.2946) H7A(0.3484)
 H8AA(0.3412) H8AB(0.3456) H9AA(0.2801) H9AB(0.2344) H10C(0.3072) H10D(0.2901)
 H2BA(0.317) H2BB(0.3422) H3B(0.384) H4BA(0.3539) H4BB(0.323) H5B(0.2839)
 H6BA(0.2902) H6BB(0.3339) H7B(0.3488) H8BA(0.3216) H8BB(0.2829) H9BA(0.2423)
 H9BB(0.2548) H10E(0.3892) H10F(0.3961) H2CA(0.409) H2CB(0.4432) H3C(0.4729)
 H4CA(0.484) H4CB(0.4344) H5C(0.4585) H6CA(0.505) H6CB(0.5289) H7C(0.5441)
 H8CA(0.4865) H8CB(0.481) H9CA(0.4286) H9CB(0.4004) H10G(0.5212) H10H(0.5387)
 H2DA(0.3433) H2DB(0.2965) H3D(0.3308) H4DA(0.394) H4DB(0.402) H5D(0.4295)
 H6DA(0.3814) H6DB(0.3809) H7D(0.3097) H8DA(0.283) H8DB(0.3207) H9DA(0.3943)
 H9DB(0.4031) H10I(0.2825) H10J(0.3192) H2EA(0.2756) H2EB(0.2771) H3E(0.32)
 H4EA(0.3798) H4EB(0.3382) H5E(0.3945) H6EA(0.4164) H6EB(0.4288) H7E(0.3977)
 H8EA(0.3251) H8EB(0.3542) H9EA(0.3524) H9EB(0.3219) H10K(0.3426) H10L(0.383)
 H2FA(0.102) H2FB(0.1404) H3F(0.0727) H4FA(0.0239) H4FB(0.0325) H5F(0.0334)
 H6FA(0.0893) H6FB(0.0594) H7F(0.1321) H8FA(0.1761) H8FB(0.1612) H9FA(0.1016)
 H9FB(0.0786) H10M(0.1302) H10N(0.0852) H2GA(0.2217) H2GB(0.202) H3G(0.2315)
 H4GA(0.201) H4GB(0.2198) H5G(0.1525) H6GA(0.0921) H6GB(0.1218) H7G(0.1011)
 H8GA(0.1226) H8GB(0.0916) H9GA(0.1217) H9GB(0.172) H10O(0.1694) H10P(0.1693)
 H2HA(0.2412) H2HB(0.2058) H3H(0.2267) H4HA(0.216) H4HB(0.2463) H5H(0.1947)
 H6HA(0.1224) H6HB(0.1382) H7H(0.1005) H8HA(0.1269) H8HB(0.1142) H9HA(0.1708)
 H9HB(0.2199) H10Q(0.1532) H10R(0.1572) H2IA(0.3735) H2IB(0.3655) H3I(0.4248)
 H4IA(0.4106) H4IB(0.3992) H5I(0.3457) H6IA(0.3017) H6IB(0.3492) H7I(0.3244)
 H8IA(0.3047) H8IB(0.274) H9IA(0.2866) H9IB(0.3248) H10S(0.3795) H10T(0.3976)
 H2JA(0.3405) H2JB(0.3572) H3J(0.4187) H4JA(0.4288) H4JB(0.3833) H5J(0.3787)
 H6JA(0.387) H6JB(0.4313) H7J(0.4207) H8JA(0.3598) H8JB(0.3443) H9JA(0.3179)
 H9JB(0.3163) H10U(0.4274) H10V(0.4565) H2KA(0.1426) H2KB(0.152) H3K(0.0903)
 H4KA(0.0287) H4KB(0.0678) H5K(0.0286) H6KA(0.0305) H6KB(0.0055) H7K(0.0539)
 H8KA(0.1291) H8KB(0.1048) H9KA(0.0893) H9KB(0.1043) H10W(0.0919) H10X(0.0437)
 H2LA(0.0896) H2LB(0.0577) H3L(0.0369) H4LA(0.0152) H4LB(0.0632) H5L(0.0235)
 H6LA(-0.0315) H6LB(-0.0438) H7L(-0.0591) H8LA(-0.0017) H8LB(-0.0075)
 H9LA(0.0433) H9LB(0.081) H10Y(-0.0188) H10Z(-0.0366) H2MA(0.0114) H2MB(0.0215)
 H3M(-0.0543) H4MA(-0.0976) H4MB(-0.0606) H5M(-0.0696) H6MA(-0.0493) H6MB(-
 0.0909) H7M(-0.0425) H8MA(0.0273) H8MB(0.0217) H9MA(0.0056) H9MB(0.0016) H101(-
 0.0354) H102(-0.082) H2NA(0.1968) H2NB(0.15) H3N(0.1825) H4NA(0.202)
 H4NB(0.2269) H5N(0.199) H6NA(0.1243) H6NB(0.1369) H7N(0.0779) H8NA(0.0854)
 H8NB(0.0913) H9NA(0.1653) H9NB(0.206) H0AA(0.1064) H1AA(0.1247) H2OA(0.2051)
 H2OB(0.2169) H3O(0.1732) H4OA(0.1029) H4OB(0.1355) H5O(0.0771) H6OA(0.0714)
 H6OB(0.0633) H7O(0.1099) H8OA(0.178) H8OB(0.1404) H9OA(0.1204) H9OB(0.1453)
 H3AA(0.1675) H5AA(0.1231)
;
_shelx_estimated_absorpt_t_max   0.272
_shelx_estimated_absorpt_t_min   0.272
_shelxl_version_number           2013-4