#------------------------------------------------------------------------------
#$Date: 2017-01-09 04:41:26 +0100 (lun 09 de ene de 2017) $
#$Revision: 190216 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/11/7041104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7041104
loop_
_publ_author_name
'Axthammer, Quirin J.'
'Klapötke, Thomas M'
'Krumm, Burkhard'
'Scharf, Regina'
'Unger, Cornelia C.'
_publ_section_title
;
 Convenient synthesis of energetic polynitro materials including
 (NO2)3CCH2CH2NH3-salts via Michael addition of trinitromethane.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18909
_journal_page_last               18920
_journal_paper_doi               10.1039/c6dt03779h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C6 H6 N6 O14'
_chemical_formula_sum            'C6 H6 N6 O14'
_chemical_formula_weight         386.144
_chemical_name_common            2,2,2-trinitroethyl-4,4,4-trinitrobutanoate
_chemical_name_systematic        2,2,2-trinitroethyl-4,4,4-trinitrobutanoate
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Thu Sep 05 20:06:27 2013'
;
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-26 deposited with the CCDC.
2016-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.555(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7264(3)
_cell_length_b                   21.6530(11)
_cell_length_c                   11.0910(6)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9750
_cell_measurement_theta_min      4.5310
_cell_volume                     1372.57(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
;
'ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
# Plot Program for Crystal Structure Illustrations, Oak Ridge National
# Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
# Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
# Germany, 1995)'
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
# --- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -105.00  -61.00   1.0000   48.1800
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00  -63.00   1.0000   48.1800
omega____ theta____ kappa____ phi______ frames
    -      -28.6994 -179.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega   61.00  111.00   1.0000   48.1800
omega____ theta____ kappa____ phi______ frames
    -       29.7932 -179.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega  -36.00   91.00   1.0000   48.1800
omega____ theta____ kappa____ phi______ frames
    -       29.7932    0.0000   90.0000 127

;
_diffrn_measurement_device       'CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_UB_11      -0.0431865000
_diffrn_orient_matrix_UB_12      -0.0261888000
_diffrn_orient_matrix_UB_13      -0.0326810000
_diffrn_orient_matrix_UB_21      -0.0221865000
_diffrn_orient_matrix_UB_22      0.0186331000
_diffrn_orient_matrix_UB_23      -0.0520120000
_diffrn_orient_matrix_UB_31      0.1142856000
_diffrn_orient_matrix_UB_32      -0.0062768000
_diffrn_orient_matrix_UB_33      -0.0181680000
_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6223
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         4.14
_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0231P)²+0.6374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                2572
_reflns_number_total             3023
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c6dt03779h2.cif
_cod_data_source_block           manuscript
_cod_depositor_comments
'Adding full bibliography for 7041098--7041104.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7041104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
C1 C 0.2458(2) 0.51848(6) 0.24117(12) 0.0122(3) Uani 1 1 d
C2 C 0.1047(2) 0.47740(6) 0.31999(13) 0.0147(3) Uani 1 1 d
C3 C 0.2290(2) 0.41897(7) 0.36294(12) 0.0145(3) Uani 1 1 d
C4 C 0.0980(2) 0.38725(6) 0.45786(12) 0.0140(3) Uani 1 1 d
C5 C 0.1286(2) 0.30066(6) 0.59120(13) 0.0149(3) Uani 1 1 d
C6 C 0.1722(2) 0.23479(6) 0.55093(12) 0.0129(3) Uani 1 1 d
N1 N 0.42689(18) 0.55824(5) 0.31219(10) 0.0137(2) Uani 1 1 d
N2 N 0.08938(19) 0.56403(5) 0.16917(11) 0.0161(2) Uani 1 1 d
N3 N 0.3785(2) 0.48245(5) 0.14910(10) 0.0158(2) Uani 1 1 d
N4 N 0.41818(19) 0.22861(5) 0.50684(11) 0.0161(2) Uani 1 1 d
N5 N 0.1514(2) 0.18934(5) 0.65389(10) 0.0155(2) Uani 1 1 d
N6 N 0.00426(19) 0.21304(6) 0.44771(10) 0.0149(2) Uani 1 1 d
O1 O 0.55652(16) 0.52981(5) 0.38415(9) 0.0188(2) Uani 1 1 d
O2 O 0.42844(17) 0.61335(5) 0.29147(9) 0.0201(2) Uani 1 1 d
O3 O 0.13185(19) 0.57293(5) 0.06475(9) 0.0248(2) Uani 1 1 d
O4 O -0.06166(16) 0.58824(5) 0.22595(10) 0.0211(2) Uani 1 1 d
O5 O 0.26530(19) 0.44186(5) 0.09754(9) 0.0245(2) Uani 1 1 d
O6 O 0.58018(17) 0.49724(5) 0.13507(9) 0.0234(2) Uani 1 1 d
O7 O -0.09274(16) 0.40063(5) 0.48871(9) 0.0195(2) Uani 1 1 d
O8 O 0.22966(16) 0.33961(4) 0.50501(9) 0.0172(2) Uani 1 1 d
O9 O 0.43806(17) 0.20832(5) 0.40601(9) 0.0215(2) Uani 1 1 d
O10 O 0.57293(16) 0.24625(5) 0.57887(10) 0.0239(2) Uani 1 1 d
O11 O 0.29414(19) 0.14772(5) 0.66500(10) 0.0251(2) Uani 1 1 d
O12 O -0.01305(17) 0.19917(5) 0.71578(9) 0.0213(2) Uani 1 1 d
O13 O -0.05443(17) 0.15925(5) 0.44842(10) 0.0216(2) Uani 1 1 d
O14 O -0.05187(17) 0.25223(5) 0.37240(9) 0.0223(2) Uani 1 1 d
H1 H 0.235(3) 0.3907(8) 0.2976(16) 0.027(4) Uiso 1 1 d
H2 H 0.381(3) 0.4258(8) 0.3937(16) 0.027(5) Uiso 1 1 d
H3 H -0.037(3) 0.4690(7) 0.2744(15) 0.018(4) Uiso 1 1 d
H4 H 0.063(3) 0.5025(8) 0.3871(15) 0.017(4) Uiso 1 1 d
H5 H 0.207(3) 0.3065(7) 0.6693(15) 0.016(4) Uiso 1 1 d
H6 H -0.033(3) 0.3073(7) 0.5939(13) 0.011(4) Uiso 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 N2 111.43(10)
C2 C1 N3 113.06(11)
N2 C1 N3 106.33(10)
C2 C1 N1 113.72(10)
N2 C1 N1 105.27(10)
N3 C1 N1 106.43(10)
C3 C2 C1 114.55(11)
C3 C2 H3 112.3(10)
C1 C2 H3 105.9(10)
C3 C2 H4 111.3(10)
C1 C2 H4 106.4(9)
H3 C2 H4 105.8(13)
C4 C3 C2 111.02(11)
C4 C3 H1 106.4(10)
C2 C3 H1 109.6(11)
C4 C3 H2 108.3(11)
C2 C3 H2 113.3(11)
H1 C3 H2 108.0(15)
O7 C4 O8 124.39(12)
O7 C4 C3 126.47(13)
O8 C4 C3 109.14(11)
O8 C5 C6 106.10(10)
O8 C5 H5 109.9(9)
C6 C5 H5 108.1(10)
O8 C5 H6 111.9(9)
C6 C5 H6 109.4(9)
H5 C5 H6 111.2(13)
N5 C6 C5 111.42(11)
N5 C6 N6 106.83(10)
C5 C6 N6 113.78(11)
N5 C6 N4 107.55(10)
C5 C6 N4 110.39(10)
N6 C6 N4 106.53(10)
O2 N1 O1 127.36(12)
O2 N1 C1 117.92(11)
O1 N1 C1 114.72(11)
O3 N2 O4 127.96(12)
O3 N2 C1 117.18(11)
O4 N2 C1 114.83(11)
O5 N3 O6 127.81(12)
O5 N3 C1 114.34(11)
O6 N3 C1 117.85(11)
O9 N4 O10 127.76(11)
O9 N4 C6 117.94(11)
O10 N4 C6 114.28(11)
O12 N5 O11 127.58(12)
O12 N5 C6 114.22(11)
O11 N5 C6 118.19(11)
O13 N6 O14 127.69(12)
O13 N6 C6 117.03(11)
O14 N6 C6 115.27(11)
C4 O8 C5 117.88(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.5150(18)
C1 N2 1.5244(17)
C1 N3 1.5249(16)
C1 N1 1.5283(17)
C2 C3 1.5139(19)
C2 H3 0.949(16)
C2 H4 0.964(16)
C3 C4 1.4967(18)
C3 H1 0.952(18)
C3 H2 0.925(18)
C4 O7 1.2002(16)
C4 O8 1.3628(16)
C5 O8 1.4243(16)
C5 C6 1.5199(19)
C5 H5 0.960(17)
C5 H6 0.936(15)
C6 N5 1.5178(17)
C6 N6 1.5234(17)
C6 N4 1.5252(16)
N1 O2 1.2153(15)
N1 O1 1.2221(14)
N2 O3 1.2134(15)
N2 O4 1.2194(15)
N3 O5 1.2140(15)
N3 O6 1.2177(15)
N4 O9 1.2134(15)
N4 O10 1.2172(15)
N5 O12 1.2178(15)
N5 O11 1.2178(15)
N6 O13 1.2125(15)
N6 O14 1.2198(15)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N2 C1 C2 C3 161.53(12)
N3 C1 C2 C3 41.83(16)
N1 C1 C2 C3 -79.68(14)
C1 C2 C3 C4 169.37(11)
C2 C3 C4 O7 8.0(2)
C2 C3 C4 O8 -172.24(11)
O8 C5 C6 N5 160.25(10)
O8 C5 C6 N6 -78.90(13)
O8 C5 C6 N4 40.81(14)
C2 C1 N1 O2 -128.86(12)
N2 C1 N1 O2 -6.61(14)
N3 C1 N1 O2 106.00(12)
C2 C1 N1 O1 51.57(14)
N2 C1 N1 O1 173.82(10)
N3 C1 N1 O1 -73.57(13)
C2 C1 N2 O3 -138.76(12)
N3 C1 N2 O3 -15.15(15)
N1 C1 N2 O3 97.52(13)
C2 C1 N2 O4 42.83(15)
N3 C1 N2 O4 166.43(11)
N1 C1 N2 O4 -80.90(13)
C2 C1 N3 O5 44.02(15)
N2 C1 N3 O5 -78.56(13)
N1 C1 N3 O5 169.56(11)
C2 C1 N3 O6 -136.37(12)
N2 C1 N3 O6 101.05(13)
N1 C1 N3 O6 -10.83(15)
N5 C6 N4 O9 113.34(13)
C5 C6 N4 O9 -124.91(13)
N6 C6 N4 O9 -0.91(15)
N5 C6 N4 O10 -67.94(14)
C5 C6 N4 O10 53.82(15)
N6 C6 N4 O10 177.81(11)
C5 C6 N5 O12 42.44(15)
N6 C6 N5 O12 -82.40(13)
N4 C6 N5 O12 163.55(11)
C5 C6 N5 O11 -138.41(12)
N6 C6 N5 O11 96.74(13)
N4 C6 N5 O11 -17.30(16)
N5 C6 N6 O13 -21.36(14)
C5 C6 N6 O13 -144.75(11)
N4 C6 N6 O13 93.38(12)
N5 C6 N6 O14 159.94(10)
C5 C6 N6 O14 36.54(15)
N4 C6 N6 O14 -85.33(13)
O7 C4 O8 C5 4.15(19)
C3 C4 O8 C5 -175.60(11)
C6 C5 O8 C4 131.70(12)
loop_
_iucr_refine_instructions_details
;
TITL P21_n in P2(1)/n
CELL  0.71073   5.7264  21.6530  11.0910   90.000   93.555   90.000
ZERR     4.00   0.0003   0.0011   0.0006    0.000    0.004    0.000
LATT   1
SYMM  1/2 - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    N    O
UNIT  24   24   24   56
MERG   2
OMIT     0  21   0
OMIT     0  23   0
SHEL  0.780 1000
FMAP   2
PLAN   20
ACTA
BOND   $H
CONF
L.S.  10
TEMP  -173.00
WGHT    0.023100    0.637400
FVAR       4.85977
C1    1    0.245775    0.518483    0.241172    11.00000    0.01302    0.01192 =
         0.01150   -0.00065    0.00006   -0.00007
C2    1    0.104750    0.477402    0.319994    11.00000    0.01547    0.01275 =
         0.01619    0.00110    0.00400   -0.00105
C3    1    0.228966    0.418967    0.362943    11.00000    0.01491    0.01607 =
         0.01292   -0.00028    0.00321   -0.00117
C4    1    0.098005    0.387252    0.457855    11.00000    0.01661    0.01141 =
         0.01387   -0.00314   -0.00081   -0.00140
C5    1    0.128591    0.300661    0.591200    11.00000    0.01543    0.01172 =
         0.01750    0.00292    0.00141   -0.00035
C6    1    0.172217    0.234790    0.550927    11.00000    0.01254    0.01274 =
         0.01331    0.00221    0.00095   -0.00124
N1    3    0.426888    0.558239    0.312187    11.00000    0.01416    0.01531 =
         0.01167   -0.00121    0.00187   -0.00179
N2    3    0.089385    0.564033    0.169168    11.00000    0.01613    0.01408 =
         0.01768    0.00229   -0.00160   -0.00169
N3    3    0.378499    0.482452    0.149104    11.00000    0.01936    0.01610 =
         0.01185    0.00032    0.00140    0.00169
N4    3    0.418177    0.228610    0.506838    11.00000    0.01358    0.01426 =
         0.02061    0.00328    0.00180    0.00127
N5    3    0.151382    0.189343    0.653894    11.00000    0.01899    0.01279 =
         0.01466    0.00153   -0.00061   -0.00232
N6    3    0.004263    0.213043    0.447715    11.00000    0.01239    0.01851 =
         0.01390   -0.00121    0.00227   -0.00089
O1    4    0.556519    0.529810    0.384150    11.00000    0.01858    0.02154 =
         0.01549    0.00266   -0.00438   -0.00162
O2    4    0.428437    0.613346    0.291472    11.00000    0.02519    0.01285 =
         0.02210   -0.00006    0.00041   -0.00463
O3    4    0.131848    0.572935    0.064753    11.00000    0.03232    0.02739 =
         0.01446    0.00634   -0.00074    0.00118
O4    4   -0.061656    0.588240    0.225954    11.00000    0.01627    0.01816 =
         0.02920    0.00368    0.00393    0.00335
O5    4    0.265303    0.441857    0.097541    11.00000    0.03403    0.02152 =
         0.01804   -0.00757    0.00235   -0.00702
O6    4    0.580177    0.497238    0.135068    11.00000    0.01528    0.03421 =
         0.02123   -0.00298    0.00516    0.00014
O7    4   -0.092735    0.400631    0.488711    11.00000    0.01793    0.01898 =
         0.02206    0.00140    0.00563    0.00304
O8    4    0.229659    0.339610    0.505013    11.00000    0.01670    0.01234 =
         0.02266    0.00409    0.00176    0.00036
O9    4    0.438064    0.208321    0.406008    11.00000    0.02048    0.02468 =
         0.01989   -0.00255    0.00646    0.00002
O10   4    0.572927    0.246249    0.578867    11.00000    0.01325    0.02914 =
         0.02876   -0.00186   -0.00372   -0.00099
O11   4    0.294137    0.147723    0.665005    11.00000    0.03366    0.01560 =
         0.02585    0.00556    0.00141    0.00842
O12   4   -0.013045    0.199174    0.715778    11.00000    0.02225    0.02307 =
         0.01916    0.00363    0.00677   -0.00303
O13   4   -0.054427    0.159248    0.448418    11.00000    0.02135    0.01721 =
         0.02608   -0.00546    0.00138   -0.00526
O14   4   -0.051868    0.252231    0.372396    11.00000    0.02183    0.02773 =
         0.01688    0.00657   -0.00344   -0.00115
H1    2    0.234512    0.390655    0.297550    11.00000    0.02654
H2    2    0.380595    0.425757    0.393659    11.00000    0.02702
H3    2   -0.037366    0.469046    0.274354    11.00000    0.01787
H4    2    0.062636    0.502492    0.387096    11.00000    0.01718
H5    2    0.207439    0.306455    0.669263    11.00000    0.01559
H6    2   -0.032623    0.307259    0.593890    11.00000    0.01098
HKLF    4
 
REM  P21_n in P2(1)/n
REM R1 =  0.0301 for   2572 Fo > 4sig(Fo)  and  0.0390 for all   3023 data
REM    259 parameters refined using      0 restraints
 
END
 
WGHT      0.0231      0.6374
REM Highest difference peak  0.379,  deepest hole -0.240,  1-sigma level  0.046
Q1    1   0.1708  0.4471  0.3409  11.00000  0.05    0.38
Q2    1   0.1515  0.2666  0.5637  11.00000  0.05    0.34
Q3    1   0.1595  0.4037  0.4032  11.00000  0.05    0.31
Q4    1   0.2853  0.2320  0.5268  11.00000  0.05    0.31
Q5    1   0.3041  0.5032  0.1991  11.00000  0.05    0.30
Q6    1   0.3342  0.5354  0.2702  11.00000  0.05    0.30
Q7    1   0.1595  0.2165  0.6006  11.00000  0.05    0.30
Q8    1   0.1662  0.5358  0.2091  11.00000  0.05    0.25
Q9    1   0.1938  0.4981  0.2867  11.00000  0.05    0.25
Q10   1   0.0859  0.2254  0.5091  11.00000  0.05    0.24
Q11   1   0.2197  0.3333  0.4240  11.00000  0.05    0.18
Q12   1  -0.0779  0.4341  0.4557  11.00000  0.05    0.18
Q13   1   0.2849  0.4155  0.3575  11.00000  0.05    0.17
Q14   1   0.0326  0.4098  0.5212  11.00000  0.05    0.17
Q15   1  -0.0042  0.5915  0.3246  11.00000  0.05    0.16
Q16   1   0.2928  0.2102  0.3725  11.00000  0.05    0.16
Q17   1   0.3012  0.6193  0.2499  11.00000  0.05    0.15
Q18   1  -0.1531  0.5459  0.2451  11.00000  0.05    0.15
Q19   1   0.7397  0.2456  0.5729  11.00000  0.05    0.15
Q20   1   0.4754  0.2642  0.6592  11.00000  0.05    0.14
;
