Synthesis and Spectroscopic and Structural Investigations of the 2,3,4,5-Tetraethylarsolides and -stibolides of the Alkali Metals Sodium, Potassium, Rubidium, and Cesium
Westerhausen, Matthias; Ossberger, Manfred W.; Mayer, Peter; Piotrowski, Holger; Nöth, Heinrich; Organometallics 23 (2004) 3417–3424; doi:10.1021/om049767g

data_4087351
_publ_section_title
;
 Synthesis and Spectroscopic and Structural Investigations of the
 2,3,4,5-Tetraethylarsolides and -stibolides of the Alkali Metals Sodium,
 Potassium, Rubidium, and Cesium
;
_journal_coden_ASTM              ORGND7
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3417
_journal_page_last               3424
_journal_paper_doi               10.1021/om049767g
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         '3(As C12 H20), K3, 2(C4 H10 O2)'
_chemical_formula_sum            'C44 H80 As3 K3 O4'
_chemical_formula_weight         1015.163
_chemical_name_common            '(DME)potassium 2,3,4,5-tetraethylarsolide'
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Mayer, P.'
_audit_block_code                K_AsC12H20_DME_h024_westerhausen
_audit_creation_date             30-Jan-03
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_audit_update_record             03-Feb-03
_cell_angle_alpha                90.00
_cell_angle_beta                 102.767(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8350(9)
_cell_length_b                   16.6544(13)
_cell_length_c                   32.621(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.9
_cell_measurement_theta_min      1.8
_cell_volume                     5211.1(9)
_computing_cell_refinement       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_collection       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_reduction        'Stoe IPDS software (Darmstadt, Germany)'
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_orient_matrix_type
;first index: i in a~i~^*^, second: diffractometer xyz
 e.g. UB_21,UB_22,UB_23 are the xyz components of b^*^
;
_diffrn_orient_matrix_UB_11      -0.015329
_diffrn_orient_matrix_UB_12      0.090081
_diffrn_orient_matrix_UB_13      -0.050196
_diffrn_orient_matrix_UB_21      0.058446
_diffrn_orient_matrix_UB_22      0.002393
_diffrn_orient_matrix_UB_23      -0.013552
_diffrn_orient_matrix_UB_31      -0.006411
_diffrn_orient_matrix_UB_32      -0.009382
_diffrn_orient_matrix_UB_33      -0.029306
_diffrn_radiation_collimation    '0.5 mm collimator'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            26490
_diffrn_reflns_theta_full        23.88
_diffrn_reflns_theta_max         23.88
_diffrn_reflns_theta_min         1.77
_diffrn_source_current           50_mA
_diffrn_source_power             2.75_kW
_diffrn_source_type              'Spellman DF4 Series'
_diffrn_source_voltage           55_kV
_exptl_absorpt_coefficient_mu    2.187
_exptl_absorpt_correction_T_max  0.7670
_exptl_absorpt_correction_T_min  0.4672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Crystal faces optimized with XShape, rev. 1.02, STOE (Darmstadt, Germany)
Absorption correction with XRed, rev 1.09, STOE (Darmstadt, Germany)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2940(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                4573
_reflns_number_total             7601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049767gsi20040416_045000.cif
_cod_data_source_block           h024
_cod_database_code               4087351
_kl_diffrn_detector_area_phi_start 0.0
_kl_diffrn_detector_area_phi_end 179.9
_kl_diffrn_detector_area_phi_incr 0.7
_kl_diffrn_detector_area_expos_time 2.50_min
_kl_diffrn_detector_area_plate_dist 80.0_mm
_kl_diffrn_detector_area_eff_mos_spread 0.015
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 11
_kl_diffrn_detector_area_profile_max 23
_kl_archive_comment
;
ok
;
_kl_archive_shelxl_comment       'release 97-2'
_kl_archive_shelxl_res
;
TITL   h024 in P21/c (14), sir97
CELL  0.71073    9.8350   16.6544   32.6212    90.000   102.767    90.000
ZERR  4          0.0009    0.0013    0.0037     0.000     0.012     0.000
LATT 1
SYMM -X,0.5+Y, 0.50000-Z
SFAC    C   H   O   K   AS
UNIT   176 320  16   12  12
MERG      2
L.S.      40
BOND  $H
CONF
TEMP -73
ACTA
FMAP      2
PLAN     -25
 
FREE  C22 K2
FREE  C32 K2
FREE  C34 K2
FREE  C44 K3
 
WGHT    0.052800
FVAR       0.18499   0.56674
AS1   5   -0.306154   -1.177631    0.662601    11.00000    0.02803    0.03767 =
         0.03457   -0.00120    0.00370    0.00219
AS2   5   -0.189833   -1.260701    0.508849    11.00000    0.02358    0.07470 =
         0.03068    0.00344   -0.00022    0.00452
AS3   5   -0.360483   -1.226139    0.303369    11.00000    0.02039    0.04767 =
         0.03176   -0.00187   -0.00303    0.00014
K1    4   -0.425779   -1.265553    0.567772    11.00000    0.02265    0.07530 =
         0.02938    0.00567    0.00281    0.00214
K2    4   -0.273660   -1.240356    0.406094    11.00000    0.03776    0.09884 =
         0.03076    0.00359    0.00994    0.00220
K3    4   -0.125822   -1.209023    0.243298    11.00000    0.02055    0.05383 =
         0.03212   -0.00164    0.00237    0.00228
O1    3   -0.686725   -1.339851    0.551504    11.00000    0.03197    0.10862 =
         0.07576    0.00355    0.00770   -0.00394
O2    3   -0.655543   -1.170729    0.558791    11.00000    0.04912    0.08175 =
         0.08154    0.00212    0.00757    0.00794
O3    3    0.124437   -1.125444    0.276551    11.00000    0.03240    0.04231 =
         0.05320   -0.00703    0.01501   -0.00098
O4    3    0.122841   -1.278792    0.243954    11.00000    0.02747    0.03571 =
         0.04510   -0.00434   -0.00377    0.00539
C1    1   -0.387114   -1.280263    0.665950    11.00000    0.02074    0.05126 =
         0.02209    0.00587    0.00142   -0.00872
C2    1   -0.308656   -1.341550    0.655202    11.00000    0.02570    0.03957 =
         0.02090    0.00168   -0.00078   -0.00116
C3    1   -0.183971   -1.315633    0.642473    11.00000    0.01409    0.04992 =
         0.02910   -0.00110    0.00166    0.00818
C4    1   -0.163071   -1.233876    0.644336    11.00000    0.01476    0.04157 =
         0.02801   -0.00201    0.00562    0.00293
C5    1   -0.522420   -1.291834    0.680612    11.00000    0.03349    0.07568 =
         0.03736   -0.00263   -0.00182   -0.00856
AFIX  23
H5A   2   -0.581100   -1.330942    0.661713    11.00000   -1.20000
H5B   2   -0.500011   -1.315553    0.709141    11.00000   -1.20000
AFIX   0
C6    1   -0.605099   -1.217462    0.681798    11.00000    0.04119    0.09709 =
         0.10602    0.02867    0.03618    0.01213
AFIX  33
H6A   2   -0.690230   -1.230559    0.691331    11.00000   -1.50000
H6B   2   -0.629981   -1.193925    0.653596    11.00000   -1.50000
H6C   2   -0.549580   -1.178883    0.701247    11.00000   -1.50000
AFIX   0
C7    1   -0.350672   -1.428400    0.655142    11.00000    0.04774    0.03674 =
         0.04696    0.00355    0.00194   -0.00747
AFIX  23
H7A   2   -0.453659   -1.431616    0.649434    11.00000   -1.20000
H7B   2   -0.319951   -1.456265    0.631949    11.00000   -1.20000
AFIX   0
C8    1   -0.291350   -1.471639    0.695603    11.00000    0.06352    0.07222 =
         0.09056    0.03642   -0.00381   -0.01883
AFIX  33
H8A   2   -0.321951   -1.527776    0.693176    11.00000   -1.50000
H8B   2   -0.324125   -1.445821    0.718636    11.00000   -1.50000
H8C   2   -0.189308   -1.469503    0.701368    11.00000   -1.50000
AFIX   0
C9    1   -0.085943   -1.373733    0.627928    11.00000    0.04725    0.05379 =
         0.03363   -0.00810    0.00000    0.00715
AFIX  23
H9A   2   -0.056755   -1.350382    0.603317    11.00000   -1.20000
H9B   2   -0.137024   -1.424089    0.618652    11.00000   -1.20000
AFIX   0
C10   1    0.044396   -1.393875    0.661636    11.00000    0.04706    0.07579 =
         0.05490    0.00881    0.00344    0.02712
AFIX  33
H10A  2    0.102310   -1.431978    0.650194    11.00000   -1.50000
H10B  2    0.016733   -1.417885    0.685986    11.00000   -1.50000
H10C  2    0.097614   -1.344661    0.670315    11.00000   -1.50000
AFIX   0
C11   1   -0.040553   -1.192782    0.631385    11.00000    0.04099    0.05754 =
         0.03979   -0.00533    0.00183   -0.00932
AFIX  23
H11A  2    0.044839   -1.203351    0.653245    11.00000   -1.20000
H11B  2   -0.027490   -1.217549    0.604936    11.00000   -1.20000
AFIX   0
C12   1   -0.055486   -1.103102    0.624907    11.00000    0.06178    0.06839 =
         0.05271    0.01274    0.00844   -0.01957
AFIX  33
H12A  2    0.027990   -1.081812    0.616981    11.00000   -1.50000
H12B  2   -0.066591   -1.077568    0.651035    11.00000   -1.50000
H12C  2   -0.137540   -1.091764    0.602502    11.00000   -1.50000
AFIX   0
C13   1   -0.324461   -1.178800    0.491853    11.00000    0.02842    0.05824 =
         0.03402    0.00680    0.00426    0.00122
C14   1   -0.451136   -1.210220    0.469962    11.00000    0.02084    0.06717 =
         0.03093    0.00966    0.00320    0.00265
C15   1   -0.453338   -1.294810    0.464743    11.00000    0.02861    0.06566 =
         0.03302    0.00638   -0.00078   -0.00600
C16   1   -0.329830   -1.332491    0.482639    11.00000    0.04260    0.04816 =
         0.03858    0.00317    0.00527   -0.00375
C17   1   -0.300950   -1.091237    0.504671    11.00000    0.05800    0.05564 =
         0.06486    0.00286   -0.01108   -0.01142
AFIX  23
H17A  2   -0.365834   -1.057641    0.484135    11.00000   -1.20000
H17B  2   -0.324378   -1.083773    0.532419    11.00000   -1.20000
AFIX   0
C18   1   -0.155423   -1.061967    0.507288    11.00000    0.09447    0.08392 =
         0.08979   -0.01828    0.03316   -0.03582
AFIX  33
H18A  2   -0.148660   -1.005420    0.515807    11.00000   -1.50000
H18B  2   -0.132013   -1.067371    0.479736    11.00000   -1.50000
H18C  2   -0.090292   -1.093943    0.528036    11.00000   -1.50000
AFIX   0
C19   1   -0.576206   -1.155833    0.451651    11.00000    0.03208    0.07008 =
         0.05092    0.00912    0.00212    0.01075
AFIX  23
H19A  2   -0.662913   -1.187817    0.447966    11.00000   -1.20000
H19B  2   -0.581270   -1.112448    0.472007    11.00000   -1.20000
AFIX   0
C20   1   -0.568630   -1.118434    0.409782    11.00000    0.04049    0.08098 =
         0.06465    0.02407   -0.00049   -0.00044
AFIX  33
H20A  2   -0.650745   -1.084531    0.399845    11.00000   -1.50000
H20B  2   -0.566154   -1.160973    0.389203    11.00000   -1.50000
H20C  2   -0.484099   -1.085651    0.413266    11.00000   -1.50000
AFIX   0
C21   1   -0.580443   -1.340026    0.439656    11.00000    0.03740    0.07632 =
         0.07077   -0.00663    0.00191   -0.02493
AFIX  23
H21A  2   -0.588226   -1.392277    0.453425    11.00000   -1.20000
H21B  2   -0.665599   -1.308689    0.440156    11.00000   -1.20000
AFIX   0
C22   1   -0.572825   -1.354789    0.394249    11.00000    0.05007    0.08409 =
         0.07193   -0.03095   -0.01183   -0.00661
AFIX  33
H22A  2   -0.656352   -1.383819    0.379759    11.00000   -1.50000
H22B  2   -0.489833   -1.386825    0.393494    11.00000   -1.50000
H22C  2   -0.567378   -1.303243    0.380210    11.00000   -1.50000
AFIX   0
PART 1
C231  1   -0.306473   -1.416171    0.484247    21.00000    0.08598
AFIX  23
H23A  2   -0.317914   -1.433127    0.454592    21.00000   -1.20000
H23B  2   -0.386533   -1.439374    0.493964    21.00000   -1.20000
AFIX   0
C241  1   -0.183017   -1.460312    0.507504    21.00000    0.07923
AFIX  33
H24A  2   -0.193723   -1.517607    0.500713    21.00000   -1.50000
H24B  2   -0.174221   -1.452792    0.537773    21.00000   -1.50000
H24C  2   -0.099224   -1.439812    0.499452    21.00000   -1.50000
AFIX   0
PART 2
C232  1   -0.309639   -1.427359    0.477365   -21.00000    0.05230
AFIX  23
H23C  2   -0.393215   -1.450603    0.458519   -21.00000   -1.20000
H23D  2   -0.227872   -1.437734    0.465067   -21.00000   -1.20000
AFIX   0
C242  1   -0.289628   -1.461566    0.517034   -21.00000    0.10498
AFIX  33
H24D  2   -0.277495   -1.519705    0.514883   -21.00000   -1.50000
H24E  2   -0.370997   -1.450725    0.528917   -21.00000   -1.50000
H24F  2   -0.206258   -1.438429    0.535318   -21.00000   -1.50000
AFIX   0
PART 0
C25   1   -0.219380   -1.152468    0.328620    11.00000    0.02636    0.04299 =
         0.02715   -0.00127   -0.00115   -0.00601
C26   1   -0.096159   -1.190956    0.346632    11.00000    0.02834    0.04466 =
         0.02929   -0.00584   -0.00080   -0.00623
C27   1   -0.099297   -1.276499    0.342187    11.00000    0.02051    0.05179 =
         0.03229    0.00240    0.00107    0.00353
C28   1   -0.226548   -1.307490    0.321048    11.00000    0.02136    0.03852 =
         0.03439   -0.00596    0.00246    0.00305
C29   1   -0.241186   -1.063146    0.328206    11.00000    0.05625    0.04507 =
         0.08375   -0.00185   -0.00076    0.00173
AFIX  23
H29A  2   -0.204675   -1.042771    0.357050    11.00000   -1.20000
H29B  2   -0.184058   -1.038938    0.309964    11.00000   -1.20000
AFIX   0
C30   1   -0.388047   -1.033474    0.313631    11.00000    0.07862    0.05719 =
         0.08394    0.01173    0.00889    0.01950
AFIX  33
H30A  2   -0.388824   -0.974655    0.314418    11.00000   -1.50000
H30B  2   -0.445622   -1.054572    0.332153    11.00000   -1.50000
H30C  2   -0.425579   -1.051820    0.284805    11.00000   -1.50000
AFIX   0
C31   1    0.032612   -1.144812    0.369451    11.00000    0.03057    0.05671 =
         0.03766   -0.00871    0.00469   -0.01038
AFIX  23
H31A  2    0.117163   -1.175323    0.367318    11.00000   -1.20000
H31B  2    0.035912   -1.092398    0.355388    11.00000   -1.20000
AFIX   0
C32   1    0.033898   -1.130591    0.415314    11.00000    0.04624    0.07983 =
         0.04753   -0.02077   -0.00035   -0.00927
AFIX  33
H32A  2    0.117834   -1.100420    0.428399    11.00000   -1.50000
H32B  2    0.033695   -1.182310    0.429629    11.00000   -1.50000
H32C  2   -0.049002   -1.099824    0.417641    11.00000   -1.50000
AFIX   0
C33   1    0.024020   -1.331115    0.361878    11.00000    0.02570    0.06585 =
         0.04780    0.00247   -0.00024    0.01205
AFIX  23
H33A  2    0.031592   -1.374570    0.341795    11.00000   -1.20000
H33B  2    0.111128   -1.299305    0.366566    11.00000   -1.20000
AFIX   0
C34   1    0.010518   -1.368794    0.403707    11.00000    0.04505    0.07956 =
         0.07680    0.02755   -0.00266    0.01760
AFIX  33
H34A  2    0.091989   -1.402651    0.414601    11.00000   -1.50000
H34B  2   -0.074202   -1.401605    0.399228    11.00000   -1.50000
H34C  2    0.005142   -1.326197    0.424014    11.00000   -1.50000
AFIX   0
C35   1   -0.256077   -1.395527    0.313415    11.00000    0.04649    0.05926 =
         0.09174   -0.02122   -0.00197    0.00273
AFIX  23
H35A  2   -0.182055   -1.417466    0.300407    11.00000   -1.20000
H35B  2   -0.245193   -1.421561    0.341235    11.00000   -1.20000
AFIX   0
C36   1   -0.382427   -1.420256    0.289096    11.00000    0.07524    0.05385 =
         0.30841   -0.05891    0.02197   -0.02260
AFIX  33
H36A  2   -0.384218   -1.479004    0.287358    11.00000   -1.50000
H36B  2   -0.394603   -1.397580    0.260795    11.00000   -1.50000
H36C  2   -0.458117   -1.401729    0.301878    11.00000   -1.50000
AFIX   0
C37   1   -0.771514   -1.284723    0.524324    11.00000    0.05086    0.13570 =
         0.07485   -0.00450   -0.00529   -0.01331
AFIX  23
H37A  2   -0.864908   -1.308745    0.514041    11.00000   -1.20000
H37B  2   -0.730410   -1.275100    0.499662    11.00000   -1.20000
AFIX   0
C38   1   -0.787272   -1.206870    0.544676    11.00000    0.02754    0.12412 =
         0.08882    0.00217    0.00221    0.01567
AFIX  23
H38A  2   -0.848159   -1.170955    0.524362    11.00000   -1.20000
H38B  2   -0.831600   -1.215516    0.568771    11.00000   -1.20000
AFIX   0
C39   1   -0.755821   -1.381384    0.577399    11.00000    0.09916    0.12888 =
         0.09246   -0.00293   -0.00820   -0.04170
AFIX  33
H39A  2   -0.690424   -1.417476    0.595656    11.00000   -1.50000
H39B  2   -0.831625   -1.412884    0.560221    11.00000   -1.50000
H39C  2   -0.794442   -1.343261    0.594694    11.00000   -1.50000
AFIX   0
C40   1   -0.658470   -1.094196    0.576817    11.00000    0.09962    0.07471 =
         0.11895    0.01655    0.00281    0.02964
AFIX  33
H40A  2   -0.563118   -1.073649    0.585699    11.00000   -1.50000
H40B  2   -0.700859   -1.097992    0.601259    11.00000   -1.50000
H40C  2   -0.713474   -1.057627    0.556053    11.00000   -1.50000
AFIX   0
C41   1    0.250285   -1.164970    0.273925    11.00000    0.02083    0.06860 =
         0.05031   -0.01112    0.00449   -0.00525
AFIX  23
H41A  2    0.327475   -1.146057    0.296749    11.00000   -1.20000
H41B  2    0.274193   -1.152608    0.246677    11.00000   -1.20000
AFIX   0
C42   1    0.231183   -1.252655    0.277761    11.00000    0.02786    0.05404 =
         0.04941   -0.00783   -0.00722    0.01036
AFIX  23
H42A  2    0.318959   -1.281030    0.276899    11.00000   -1.20000
H42B  2    0.206507   -1.264968    0.304907    11.00000   -1.20000
AFIX   0
C43   1    0.142437   -1.040197    0.279354    11.00000    0.06848    0.04516 =
         0.07853   -0.01026    0.02324   -0.01097
AFIX  33
H43A  2    0.054251   -1.014818    0.281370    11.00000   -1.50000
H43B  2    0.171033   -1.020477    0.254233    11.00000   -1.50000
H43C  2    0.214353   -1.026923    0.304380    11.00000   -1.50000
AFIX   0
C44   1    0.106188   -1.363389    0.242521    11.00000    0.07263    0.04291 =
         0.07811   -0.00098    0.00286    0.00558
AFIX  33
H44A  2    0.029750   -1.377868    0.218916    11.00000   -1.50000
H44B  2    0.084638   -1.382130    0.268849    11.00000   -1.50000
H44C  2    0.192668   -1.388638    0.238809    11.00000   -1.50000
HKLF 4
 
REM    h024 in P21/c (14), sir97
REM R1 =  0.0467 for   4573 Fo > 4sig(Fo)  and  0.0871 for all   7601 data
REM    486 parameters refined using      0 restraints
 
END  
     
WGHT      0.0528      0.0000 
REM Highest difference peak  0.595,  deepest hole -0.682,  1-sigma level  0.093
Q1    1  -0.1838 -1.2661  0.5402  11.00000  0.05    0.60
Q2    1  -0.3575 -1.2293  0.3315  11.00000  0.05    0.53
Q3    1  -0.2890 -1.1821  0.6965  11.00000  0.05    0.53
Q4    1  -0.3172 -1.1731  0.6277  11.00000  0.05    0.50
Q5    1  -0.7940 -1.2739  0.5603  11.00000  0.05    0.46
;