Protonolysis of [((i)PrO)TiMo5O18]3-: access to a family of TiMo5 Lindqvist type polyoxometalates.
Coyle, Laura; Middleton, Paul S.; Murphy, Christopher J.; Clegg, William; Harrington, Ross W.; Errington, R. John; Dalton transactions (Cambridge, England : 2003) 41 (2012) 971–981; doi:10.1039/c1dt11256b

data_7017610
_publ_section_title
;
 Protonolysis of [((i)PrO)TiMo5O18]3-: access to a family of TiMo5
 Lindqvist type polyoxometalates.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              971
_journal_page_last               981
_journal_paper_doi               10.1039/c1dt11256b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'3 C16 H36 N +,C4 H9 Mo5 O19 Ti 3-,0.5 C2 H3 N'
_chemical_formula_sum            'C53 H118.5 Mo5 N3.5 O19 Ti'
_chemical_formula_weight         1636.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.915(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.9233(5)
_cell_length_b                   33.6182(8)
_cell_length_c                   16.8302(3)
_cell_measurement_reflns_used    38987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.82
_cell_volume                     14099.8(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            134551
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6760
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1535
_refine_ls_number_reflns         34144
_refine_ls_number_restraints     3238
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0114P)^2^+78.6078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                22904
_reflns_number_total             34144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11256b.txt
_cod_data_source_block           rje479_salt_of_4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7017610
_computing_special_details
;
TITL rje479 in P2(1)/c
CELL 0.71073 24.9233 33.6182 16.8302 90.0000 90.915 90.0000
ZERR 8 0.0005 0.0008 0.0003 0.0000 0.002 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O Ti Mo
UNIT 424 948 28 152 8 40
TEMP -123

REM colourless block
SIZE 0.22 0.20 0.15

L.S. 8
BOND $H
LIST 4
ACTA 52
FMAP 2
PLAN 10

CONN 6 $TI $MO

rem OMIT -26 10 5
rem OMIT -25 12 5

SIMU N1 > C106
DELU N1 > C106

rem EXTI 0.000000
WGHT 0.011400 78.607803
FVAR 0.05501 0.30044 0.39247 0.40768 0.64140
MO1 6 0.309211 0.386580 0.448628 11.00000 0.03295 0.02120 =
0.01757 -0.00086 -0.00042 -0.00009
MO2 6 0.221929 0.420244 0.316645 11.00000 0.01837 0.02019 =
0.02668 -0.00372 0.00217 0.00302
MO3 6 0.291322 0.379875 0.172873 11.00000 0.04329 0.02619 =
0.01638 -0.00107 0.00271 0.00964
MO4 6 0.379601 0.346499 0.304691 11.00000 0.01964 0.01974 =
0.03268 0.00251 0.00568 0.00521
MO5 6 0.251300 0.324191 0.322152 11.00000 0.02280 0.01787 =
0.02971 -0.00287 0.00120 -0.00233
TI1 5 0.346198 0.437905 0.299991 11.00000 0.01822 0.01800 =
0.03551 0.00305 0.00370 -0.00080
O1 4 0.383996 0.482916 0.291184 11.00000 0.02167 0.02552 =
0.06092 0.00772 0.00349 -0.00534
O2 4 0.318059 0.385497 0.549175 11.00000 0.06528 0.03416 =
0.01967 -0.00152 -0.00604 0.00076
O3 4 0.164828 0.446940 0.329393 11.00000 0.02443 0.03255 =
0.04616 -0.00853 0.00274 0.00896
O4 4 0.280598 0.378273 0.073400 11.00000 0.08945 0.05091 =
0.01806 -0.00368 0.00350 0.02460
O5 4 0.435354 0.317948 0.293421 11.00000 0.03093 0.02702 =
0.05497 0.00492 0.01016 0.01135
O6 4 0.213674 0.282451 0.328704 11.00000 0.02990 0.02795 =
0.05712 -0.00039 -0.00042 -0.00759
O7 4 0.349947 0.428905 0.415956 11.00000 0.02767 0.02024 =
0.03476 -0.00370 -0.00747 -0.00289
O8 4 0.274923 0.458894 0.314144 11.00000 0.02254 0.01750 =
0.02869 -0.00169 0.00300 0.00391
O9 4 0.327764 0.427511 0.189388 11.00000 0.04163 0.02783 =
0.02559 0.00855 0.01327 0.00393
O10 4 0.403891 0.397891 0.291246 11.00000 0.02093 0.02251 =
0.05363 0.00536 0.00919 0.00177
O11 4 0.372727 0.352334 0.414101 11.00000 0.03093 0.02112 =
0.03080 0.00582 -0.00613 0.00058
O12 4 0.244266 0.412730 0.433215 11.00000 0.03281 0.02318 =
0.02153 -0.00292 0.00653 0.00157
O13 4 0.225374 0.411046 0.207973 11.00000 0.04133 0.02455 =
0.02533 -0.00018 -0.00586 0.00722
O14 4 0.353576 0.349751 0.189943 11.00000 0.04236 0.02781 =
0.02958 0.00018 0.01493 0.01040
O15 4 0.271021 0.336080 0.429266 11.00000 0.03719 0.02094 =
0.02097 0.00369 0.00554 -0.00130
O16 4 0.198242 0.365594 0.330001 11.00000 0.01756 0.02744 =
0.04402 -0.00264 0.00571 -0.00254
O17 4 0.249298 0.335137 0.209874 11.00000 0.04161 0.02770 =
0.02760 -0.00803 -0.00627 0.00234
O18 4 0.322613 0.305795 0.308615 11.00000 0.02170 0.01810 =
0.03208 -0.00353 0.00342 0.00426
O19 4 0.301027 0.383561 0.311013 11.00000 0.01579 0.01572 =
0.01997 -0.00009 0.00089 -0.00204
C1 1 0.430633 0.506586 0.298194 11.00000 0.02575 0.03607 =
0.04249 0.00478 -0.00286 -0.00848
C2 1 0.414283 0.549317 0.306575 11.00000 0.06981 0.03684 =
0.07510 0.00099 0.00360 -0.01592
AFIX 33
H2A 2 0.394202 0.552694 0.355709 11.00000 -1.50000
H2B 2 0.391592 0.557011 0.261031 11.00000 -1.50000
H2C 2 0.446374 0.566157 0.308458 11.00000 -1.50000
AFIX 0
C3 1 0.461919 0.501088 0.222387 11.00000 0.03162 0.08892 =
0.05201 0.00921 0.00323 -0.00921
AFIX 33
H3A 2 0.472031 0.473066 0.216862 11.00000 -1.50000
H3B 2 0.494356 0.517552 0.224644 11.00000 -1.50000
H3C 2 0.439577 0.509095 0.176687 11.00000 -1.50000
AFIX 0
C4 1 0.462145 0.492132 0.370412 11.00000 0.04329 0.07595 =
0.05216 0.01458 0.00012 -0.00776
AFIX 33
H4A 2 0.472287 0.464242 0.362813 11.00000 -1.50000
H4B 2 0.439941 0.494483 0.417716 11.00000 -1.50000
H4C 2 0.494571 0.508331 0.377376 11.00000 -1.50000
AFIX 0
MO6 6 0.892670 0.400886 0.282968 11.00000 0.02350 0.02787 =
0.03695 -0.01021 0.01130 -0.00810
MO7 6 0.786782 0.437746 0.187181 11.00000 0.04766 0.01639 =
0.02552 0.00493 0.01703 0.01008
MO8 6 0.746917 0.347246 0.142831 11.00000 0.02135 0.02664 =
0.02287 -0.00110 0.00164 0.00631
MO9 6 0.852283 0.310189 0.237770 11.00000 0.01911 0.01759 =
0.02367 -0.00010 0.00390 0.00571
MO10 6 0.770987 0.372065 0.330081 11.00000 0.02024 0.01694 =
0.02032 0.00233 0.00777 0.00322
TI2 5 0.865198 0.375920 0.104150 11.00000 0.03360 0.01972 =
0.02862 -0.00099 0.01875 0.00109
O20 4 0.904016 0.381500 0.016473 11.00000 0.05435 0.02902 =
0.03619 -0.00116 0.03229 -0.00187
O21 4 0.942999 0.422907 0.335871 11.00000 0.04083 0.05043 =
0.05294 -0.01800 0.00975 -0.02094
O22 4 0.758775 0.483297 0.171330 11.00000 0.07946 0.02062 =
0.03613 0.01070 0.02554 0.02222
O23 4 0.692848 0.325620 0.097984 11.00000 0.02575 0.04095 =
0.03257 -0.00720 -0.00633 0.00694
O24 4 0.877395 0.264450 0.259505 11.00000 0.02982 0.02295 =
0.03516 0.00138 0.00258 0.01006
O25 4 0.735567 0.369288 0.415302 11.00000 0.03035 0.02322 =
0.02318 0.00349 0.01067 0.00484
O26 4 0.915488 0.401174 0.179871 11.00000 0.02797 0.02977 =
0.04234 -0.00254 0.02047 -0.00331
O27 4 0.826349 0.427918 0.098939 11.00000 0.05297 0.02450 =
0.02670 0.00967 0.01945 0.00729
O28 4 0.798205 0.351461 0.065143 11.00000 0.03324 0.02851 =
0.02062 -0.00401 0.00817 0.00369
O29 4 0.887505 0.324825 0.145408 11.00000 0.02854 0.01908 =
0.02978 -0.00381 0.01215 0.00306
O30 4 0.905933 0.346137 0.294385 11.00000 0.01869 0.02673 =
0.03091 -0.00147 0.00217 0.00120
O31 4 0.847265 0.448561 0.251121 11.00000 0.04089 0.01834 =
0.03629 -0.00206 0.01739 -0.00637
O32 4 0.730287 0.401787 0.138706 11.00000 0.03317 0.03017 =
0.02554 0.00451 0.00442 0.01371
O33 4 0.788751 0.299020 0.180930 11.00000 0.01997 0.01708 =
0.02427 -0.00159 0.00194 0.00000
O34 4 0.837129 0.395482 0.362698 11.00000 0.02965 0.02633 =
0.02256 -0.00619 0.00637 -0.00516
O35 4 0.750568 0.421580 0.286271 11.00000 0.03375 0.01756 =
0.02374 0.00329 0.01351 0.00942
O36 4 0.723780 0.347647 0.253657 11.00000 0.01912 0.02688 =
0.02844 -0.00258 0.00623 0.00295
O37 4 0.809673 0.321778 0.329534 11.00000 0.02573 0.01998 =
0.02012 0.00533 0.00426 0.00267
O38 4 0.819866 0.374152 0.211604 11.00000 0.02256 0.01681 =
0.02139 0.00403 0.00795 0.00203
C5 1 0.936976 0.405612 -0.033206 11.00000 0.03062 0.03256 =
0.02621 0.00849 0.01287 0.00149
C6 1 0.992677 0.388315 -0.031336 11.00000 0.04358 0.05798 =
0.05842 0.01285 0.00847 0.01673
AFIX 33
H6A 2 1.007514 0.389852 0.022853 11.00000 -1.50000
H6B 2 1.015571 0.403384 -0.067337 11.00000 -1.50000
H6C 2 0.991215 0.360445 -0.048305 11.00000 -1.50000
AFIX 0
C7 1 0.914324 0.403131 -0.116382 11.00000 0.05285 0.06658 =
0.03846 0.00842 0.00213 0.00035
AFIX 33
H7A 2 0.878076 0.414431 -0.117789 11.00000 -1.50000
H7B 2 0.912834 0.375233 -0.133159 11.00000 -1.50000
H7C 2 0.937298 0.418111 -0.152418 11.00000 -1.50000
AFIX 0
C8 1 0.936715 0.447868 -0.002340 11.00000 0.05263 0.03016 =
0.05044 0.00590 0.01758 -0.00512
AFIX 33
H8A 2 0.951872 0.448430 0.051737 11.00000 -1.50000
H8B 2 0.899771 0.457833 -0.001816 11.00000 -1.50000
H8C 2 0.958334 0.464718 -0.036944 11.00000 -1.50000
AFIX 0
SAME N1 C9 C10 C11 C12Y
SAME N1 C13 > C16
SAME N1 C17 > C20
SAME N1 C21 > C24
SAME N2 > C28
SAME N2 C29 > C32
SAME N2 C33 > C36
SAME N2 C37 > C40
SAME N3 > C44
SAME N3 C45 > C48
SAME N3 C49 > C52
SAME N3 C53 > C56
SAME N4 > C60X
SAME N4 C57 C58 C59Y C60Y
SAME N4 C61 > C64
SAME N4 C65 > C68
SAME N4 C69 > C72
SAME N5 > C76X
SAME N5 C73 C74Y C75Y C76Y
SAME N5 C77 C78 C79X C80
SAME N5 C77 C78 C79Y C80
SAME N5 C81 > C84
SAME N5 C85 > C88
SAME N6 > C92
SAME N6 C93 > C96
SAME N6 C97 > C100
SAME N6 C101 > C104
N1 3 0.280472 0.525889 0.078356 11.00000 0.03286 0.03274 =
0.02936 0.01040 -0.00420 0.00272
C9 1 0.329640 0.500555 0.065245 11.00000 0.02949 0.04462 =
0.04260 0.00904 -0.00126 0.00518
AFIX 23
H9A 2 0.321052 0.472859 0.080464 11.00000 -1.20000
H9B 2 0.358536 0.509966 0.101649 11.00000 -1.20000
AFIX 0
C10 1 0.351215 0.500137 -0.018551 11.00000 0.04406 0.06228 =
0.05635 0.00966 0.00971 -0.00075
AFIX 23
H10A 2 0.322619 0.491986 -0.056672 11.00000 -1.20000
H10B 2 0.363683 0.527057 -0.033354 11.00000 -1.20000
AFIX 0
C11 1 0.397502 0.470939 -0.021101 11.00000 0.04358 0.11761 =
0.08726 -0.01557 0.01052 0.01936
PART 1
AFIX 23
H11A 2 0.395192 0.451767 0.023362 21.00000 -1.20000
H11B 2 0.396565 0.455938 -0.071723 21.00000 -1.20000
AFIX 23
PART 2
H11C 2 0.422705 0.477638 0.022952 -21.00000 -1.20000
H11D 2 0.383059 0.444107 -0.010036 -21.00000 -1.20000
AFIX 0
PART 1
C12X 1 0.448733 0.494890 -0.014076 21.00000 0.05359 0.09969 =
0.06201 0.00904 0.00488 0.01149
AFIX 33
H12A 2 0.479605 0.476833 -0.012925 21.00000 -1.50000
H12B 2 0.448398 0.510550 0.035027 21.00000 -1.50000
H12C 2 0.451390 0.512805 -0.059779 21.00000 -1.50000
AFIX 0
PART 2
C12Y 1 0.428065 0.468561 -0.093334 -21.00000 0.07272 0.13627 =
0.05562 0.01624 0.01435 0.03403
AFIX 33
H12D 2 0.457358 0.449387 -0.086120 -21.00000 -1.50000
H12E 2 0.442984 0.494786 -0.105565 -21.00000 -1.50000
H12F 2 0.404550 0.459898 -0.137236 -21.00000 -1.50000
AFIX 0
PART 0
C13 1 0.290012 0.568826 0.054019 11.00000 0.04944 0.03708 =
0.03845 0.01873 -0.00991 -0.00592
AFIX 23
H13A 2 0.296827 0.569559 -0.003752 11.00000 -1.20000
H13B 2 0.256849 0.584211 0.063460 11.00000 -1.20000
AFIX 0
C14 1 0.336250 0.589138 0.097151 11.00000 0.07504 0.04415 =
0.07015 0.02291 -0.03195 -0.01687
AFIX 23
H14A 2 0.368596 0.572128 0.094473 11.00000 -1.20000
H14B 2 0.327233 0.592581 0.153811 11.00000 -1.20000
AFIX 0
C15 1 0.348231 0.629363 0.061022 11.00000 0.07108 0.05842 =
0.11611 0.04496 -0.04371 -0.02755
AFIX 23
H15A 2 0.316453 0.646786 0.066194 11.00000 -1.20000
H15B 2 0.355317 0.626038 0.003693 11.00000 -1.20000
AFIX 0
C16 1 0.396229 0.649039 0.100961 11.00000 0.12052 0.06992 =
0.18420 0.05099 -0.07892 -0.05385
AFIX 33
H16A 2 0.403329 0.674600 0.075184 11.00000 -1.50000
H16B 2 0.427706 0.631776 0.096290 11.00000 -1.50000
H16C 2 0.388705 0.653470 0.157246 11.00000 -1.50000
AFIX 0
C17 1 0.268661 0.522364 0.166723 11.00000 0.04644 0.02880 =
0.02879 0.00813 -0.00424 0.00179
AFIX 23
H17A 2 0.266286 0.493802 0.180549 11.00000 -1.20000
H17B 2 0.299257 0.533745 0.197297 11.00000 -1.20000
AFIX 0
C18 1 0.217618 0.542788 0.192734 11.00000 0.04292 0.03401 =
0.04239 0.00460 0.00879 -0.00281
AFIX 23
H18A 2 0.186097 0.527087 0.174721 11.00000 -1.20000
H18B 2 0.215168 0.569468 0.168045 11.00000 -1.20000
AFIX 0
C19 1 0.217261 0.546856 0.283050 11.00000 0.08059 0.02988 =
0.04595 0.00421 0.01473 0.01352
AFIX 23
H19A 2 0.225274 0.520626 0.307203 11.00000 -1.20000
H19B 2 0.246075 0.565461 0.299819 11.00000 -1.20000
AFIX 0
C20 1 0.164650 0.561682 0.313924 11.00000 0.09330 0.04237 =
0.07006 -0.01735 0.03278 -0.00540
AFIX 33
H20A 2 0.166937 0.563983 0.371926 11.00000 -1.50000
H20B 2 0.136085 0.542924 0.299187 11.00000 -1.50000
H20C 2 0.156629 0.587806 0.290787 11.00000 -1.50000
AFIX 0
C21 1 0.233763 0.510908 0.027680 11.00000 0.03447 0.03407 =
0.03068 0.00607 -0.00361 0.00208
AFIX 23
H21A 2 0.201791 0.527164 0.039751 11.00000 -1.20000
H21B 2 0.242320 0.515415 -0.028850 11.00000 -1.20000
AFIX 0
C22 1 0.219299 0.467571 0.038067 11.00000 0.03688 0.03585 =
0.03575 0.00834 0.00039 -0.00250
AFIX 23
H22A 2 0.210476 0.462488 0.094307 11.00000 -1.20000
H22B 2 0.250439 0.450764 0.024417 11.00000 -1.20000
AFIX 0
C23 1 0.171788 0.456591 -0.014572 11.00000 0.04248 0.04731 =
0.05002 0.01109 -0.00730 -0.00806
AFIX 23
H23A 2 0.180025 0.463241 -0.070368 11.00000 -1.20000
H23B 2 0.140307 0.472571 0.001068 11.00000 -1.20000
AFIX 0
C24 1 0.157900 0.412835 -0.009104 11.00000 0.06108 0.04956 =
0.07685 0.01692 -0.02073 -0.02057
AFIX 33
H24A 2 0.126787 0.407138 -0.043586 11.00000 -1.50000
H24B 2 0.149360 0.406156 0.045946 11.00000 -1.50000
H24C 2 0.188565 0.396895 -0.026132 11.00000 -1.50000
AFIX 0
N2 3 0.817632 0.206877 0.049804 11.00000 0.02941 0.02086 =
0.02752 -0.00757 0.00195 0.00255
C25 1 0.854515 0.242198 0.037165 11.00000 0.03028 0.02505 =
0.02668 -0.00488 -0.00149 -0.00175
AFIX 23
H25A 2 0.836329 0.266527 0.056059 11.00000 -1.20000
H25B 2 0.887353 0.238491 0.070208 11.00000 -1.20000
AFIX 0
C26 1 0.870751 0.248513 -0.048213 11.00000 0.05165 0.04898 =
0.02839 -0.00192 0.00128 -0.01773
AFIX 23
H26A 2 0.838507 0.254932 -0.080854 11.00000 -1.20000
H26B 2 0.886377 0.223608 -0.069055 11.00000 -1.20000
AFIX 0
C27 1 0.911245 0.281814 -0.055484 11.00000 0.04208 0.03286 =
0.03694 0.00005 0.00377 -0.00625
AFIX 23
H27A 2 0.917210 0.287141 -0.112517 11.00000 -1.20000
H27B 2 0.896135 0.306251 -0.031819 11.00000 -1.20000
AFIX 0
C28 1 0.963862 0.273048 -0.016066 11.00000 0.04721 0.10758 =
0.09409 0.03794 -0.00835 -0.02386
AFIX 33
H28A 2 0.988102 0.295694 -0.022990 11.00000 -1.50000
H28B 2 0.979594 0.249269 -0.040022 11.00000 -1.50000
H28C 2 0.958507 0.268414 0.040746 11.00000 -1.50000
AFIX 0
C29 1 0.843249 0.168221 0.022902 11.00000 0.03485 0.02428 =
0.02790 -0.00799 0.00435 0.00598
AFIX 23
H29A 2 0.816667 0.146540 0.028213 11.00000 -1.20000
H29B 2 0.851769 0.170593 -0.034156 11.00000 -1.20000
AFIX 0
C30 1 0.893799 0.156582 0.067977 11.00000 0.03791 0.03185 =
0.03753 -0.00569 -0.00121 0.00856
AFIX 23
H30A 2 0.885032 0.150509 0.123845 11.00000 -1.20000
H30B 2 0.919466 0.179056 0.067903 11.00000 -1.20000
AFIX 0
C31 1 0.919454 0.120272 0.029839 11.00000 0.05332 0.04709 =
0.04582 -0.00493 0.00623 0.02310
AFIX 23
H31A 2 0.891771 0.099533 0.021191 11.00000 -1.20000
H31B 2 0.933702 0.127798 -0.022636 11.00000 -1.20000
AFIX 0
C32 1 0.964370 0.103526 0.080890 11.00000 0.06253 0.06848 =
0.07532 0.00336 0.00750 0.03780
AFIX 33
H32A 2 0.979535 0.080094 0.054872 11.00000 -1.50000
H32B 2 0.950355 0.095895 0.132786 11.00000 -1.50000
H32C 2 0.992387 0.123713 0.088163 11.00000 -1.50000
AFIX 0
C33 1 0.805611 0.205326 0.138059 11.00000 0.04887 0.02514 =
0.02373 -0.00476 0.00101 0.00801
AFIX 23
H33A 2 0.839999 0.202848 0.167908 11.00000 -1.20000
H33B 2 0.789088 0.230905 0.153510 11.00000 -1.20000
AFIX 0
C34 1 0.768904 0.171815 0.163392 11.00000 0.05607 0.04709 =
0.04658 0.00307 0.01557 -0.00309
AFIX 23
H34A 2 0.736007 0.172284 0.129652 11.00000 -1.20000
H34B 2 0.787178 0.146097 0.154392 11.00000 -1.20000
AFIX 0
C35 1 0.753277 0.174417 0.249086 11.00000 0.09373 0.06753 =
0.05178 -0.00001 0.02312 0.00095
AFIX 23
H35A 2 0.735099 0.200174 0.258069 11.00000 -1.20000
H35B 2 0.727267 0.152982 0.260459 11.00000 -1.20000
AFIX 0
C36 1 0.799827 0.170931 0.305701 11.00000 0.11563 0.08716 =
0.07135 -0.01361 -0.00354 -0.00372
AFIX 33
H36A 2 0.787119 0.173069 0.360339 11.00000 -1.50000
H36B 2 0.825530 0.192315 0.295452 11.00000 -1.50000
H36C 2 0.817367 0.145124 0.298445 11.00000 -1.50000
AFIX 0
C37 1 0.766479 0.211545 0.000505 11.00000 0.02615 0.02641 =
0.03097 -0.00710 0.00090 0.00356
AFIX 23
H37A 2 0.742941 0.188456 0.010828 11.00000 -1.20000
H37B 2 0.775835 0.210866 -0.056426 11.00000 -1.20000
AFIX 0
C38 1 0.735064 0.249418 0.016239 11.00000 0.03831 0.02992 =
0.04582 -0.01256 -0.00399 0.00756
AFIX 23
H38A 2 0.728947 0.252052 0.073977 11.00000 -1.20000
H38B 2 0.756153 0.272713 -0.001146 11.00000 -1.20000
AFIX 0
C39 1 0.681456 0.248771 -0.027936 11.00000 0.03165 0.03746 =
0.05117 -0.00325 -0.00290 -0.00057
AFIX 23
H39A 2 0.660546 0.225647 -0.009248 11.00000 -1.20000
H39B 2 0.661275 0.273101 -0.014082 11.00000 -1.20000
AFIX 0
C40 1 0.685404 0.246485 -0.115790 11.00000 0.06764 0.07283 =
0.04783 0.00402 -0.01210 0.01643
AFIX 33
H40A 2 0.649277 0.245863 -0.139614 11.00000 -1.50000
H40B 2 0.704798 0.222272 -0.130389 11.00000 -1.50000
H40C 2 0.704741 0.269811 -0.135328 11.00000 -1.50000
AFIX 0
N3 3 0.348340 0.264423 0.596082 11.00000 0.02566 0.02612 =
0.02267 0.00600 0.00147 -0.00380
C41 1 0.329227 0.225044 0.561138 11.00000 0.03579 0.02338 =
0.02953 0.00348 0.00537 -0.00027
AFIX 23
H41A 2 0.360132 0.206588 0.559205 11.00000 -1.20000
H41B 2 0.302512 0.213315 0.597202 11.00000 -1.20000
AFIX 0
C42 1 0.304384 0.228038 0.478774 11.00000 0.04318 0.03072 =
0.03051 0.00075 -0.00111 -0.00337
AFIX 23
H42A 2 0.270240 0.242968 0.481821 11.00000 -1.20000
H42B 2 0.328795 0.243232 0.444244 11.00000 -1.20000
AFIX 0
C43 1 0.293683 0.188514 0.442195 11.00000 0.10764 0.03541 =
0.05578 -0.00771 -0.02950 0.01024
AFIX 23
H43A 2 0.266757 0.174256 0.474108 11.00000 -1.20000
H43B 2 0.327160 0.172661 0.443452 11.00000 -1.20000
AFIX 0
C44 1 0.273354 0.191633 0.357185 11.00000 0.10961 0.04763 =
0.04190 -0.01167 -0.02291 0.01141
AFIX 33
H44A 2 0.266781 0.164908 0.335908 11.00000 -1.50000
H44B 2 0.300258 0.205104 0.324965 11.00000 -1.50000
H44C 2 0.239861 0.206905 0.355648 11.00000 -1.50000
AFIX 0
C45 1 0.302213 0.293472 0.600203 11.00000 0.02735 0.02377 =
0.02677 0.00052 -0.00258 -0.00204
AFIX 23
H45A 2 0.290689 0.300094 0.545213 11.00000 -1.20000
H45B 2 0.315636 0.318293 0.625156 11.00000 -1.20000
AFIX 0
C46 1 0.253471 0.279844 0.645116 11.00000 0.03352 0.03267 =
0.03013 0.00467 0.00310 -0.00351
AFIX 23
H46A 2 0.237005 0.256598 0.618091 11.00000 -1.20000
H46B 2 0.264172 0.271790 0.699685 11.00000 -1.20000
AFIX 0
C47 1 0.213459 0.313586 0.648343 11.00000 0.04211 0.03606 =
0.07403 -0.00038 0.01555 0.00263
AFIX 23
H47A 2 0.230927 0.336819 0.674003 11.00000 -1.20000
H47B 2 0.203367 0.321341 0.593360 11.00000 -1.20000
AFIX 0
C48 1 0.163483 0.303682 0.692559 11.00000 0.04568 0.06214 =
0.06704 0.00080 0.01557 0.00794
AFIX 33
H48A 2 0.139326 0.326684 0.691777 11.00000 -1.50000
H48B 2 0.172895 0.296925 0.747683 11.00000 -1.50000
H48C 2 0.145546 0.280959 0.667133 11.00000 -1.50000
AFIX 0
C49 1 0.372324 0.256072 0.677893 11.00000 0.02991 0.03781 =
0.01996 0.01230 -0.00017 -0.00499
AFIX 23
H49A 2 0.344013 0.244882 0.711912 11.00000 -1.20000
H49B 2 0.400672 0.235645 0.672793 11.00000 -1.20000
AFIX 0
C50 1 0.396152 0.292188 0.718713 11.00000 0.05617 0.04289 =
0.02407 0.00706 -0.00878 -0.00974
AFIX 23
H50A 2 0.367728 0.312350 0.726224 11.00000 -1.20000
H50B 2 0.423944 0.303982 0.684561 11.00000 -1.20000
AFIX 0
C51 1 0.421104 0.281462 0.799166 11.00000 0.04872 0.04696 =
0.02589 0.00464 -0.00545 -0.00366
AFIX 23
H51A 2 0.393700 0.268870 0.832883 11.00000 -1.20000
H51B 2 0.450519 0.262097 0.791676 11.00000 -1.20000
AFIX 0
C52 1 0.442976 0.318438 0.840233 11.00000 0.08681 0.06763 =
0.03753 -0.00280 -0.02231 -0.01423
AFIX 33
H52A 2 0.459267 0.311031 0.891509 11.00000 -1.50000
H52B 2 0.413643 0.337285 0.848862 11.00000 -1.50000
H52C 2 0.470127 0.330849 0.806819 11.00000 -1.50000
AFIX 0
C53 1 0.389515 0.283711 0.542672 11.00000 0.03251 0.03268 =
0.02698 0.00899 0.00209 -0.00727
AFIX 23
H53A 2 0.372146 0.289387 0.490588 11.00000 -1.20000
H53B 2 0.400271 0.309507 0.566408 11.00000 -1.20000
AFIX 0
C54 1 0.439670 0.259445 0.528626 11.00000 0.03372 0.04295 =
0.03883 0.00906 0.00828 -0.00519
AFIX 23
H54A 2 0.455875 0.251586 0.580371 11.00000 -1.20000
H54B 2 0.430022 0.234892 0.499230 11.00000 -1.20000
AFIX 0
C55 1 0.479863 0.282773 0.481993 11.00000 0.04022 0.05559 =
0.04334 0.00924 0.01269 -0.00907
AFIX 23
H55A 2 0.488433 0.307661 0.510962 11.00000 -1.20000
H55B 2 0.463532 0.290178 0.430064 11.00000 -1.20000
AFIX 0
C56 1 0.531072 0.260372 0.467851 11.00000 0.03698 0.07885 =
0.04558 0.00121 0.00766 -0.00791
AFIX 33
H56A 2 0.555614 0.277098 0.437547 11.00000 -1.50000
H56B 2 0.523082 0.236058 0.437799 11.00000 -1.50000
H56C 2 0.547884 0.253366 0.518994 11.00000 -1.50000
AFIX 0
N4 3 0.061920 0.322774 0.231037 11.00000 0.01605 0.03315 =
0.03262 -0.00249 -0.00387 0.00164
C57 1 0.083477 0.323700 0.316028 11.00000 0.03589 0.04420 =
0.03493 -0.00239 -0.01118 -0.00308
AFIX 23
H57A 2 0.099582 0.297455 0.328381 11.00000 -1.20000
H57B 2 0.112555 0.343720 0.319407 11.00000 -1.20000
AFIX 0
C58 1 0.042574 0.333227 0.379196 11.00000 0.06809 0.08548 =
0.03403 -0.01100 -0.00528 0.01364
PART 1
AFIX 23
H58A 2 0.018847 0.310124 0.388450 31.00000 -1.20000
H58B 2 0.020229 0.356286 0.363055 31.00000 -1.20000
AFIX 23
PART 2
H58C 2 0.008208 0.320108 0.364815 -31.00000 -1.20000
H58D 2 0.036226 0.362295 0.379650 -31.00000 -1.20000
AFIX 0
PART 1
C59X 1 0.076267 0.343031 0.455022 31.00000 0.07889 0.06869 =
0.04099 -0.01240 -0.00517 -0.01429
AFIX 23
H59A 2 0.105007 0.362178 0.442049 31.00000 -1.20000
H59B 2 0.053092 0.355250 0.495546 31.00000 -1.20000
AFIX 0
C60X 1 0.100361 0.305435 0.486712 31.00000 0.12436 0.11112 =
0.05982 0.00428 -0.03478 0.01504
AFIX 33
H60A 2 0.080742 0.296893 0.533741 31.00000 -1.50000
H60B 2 0.138072 0.310066 0.501284 31.00000 -1.50000
H60C 2 0.098072 0.284686 0.445898 31.00000 -1.50000
AFIX 0
PART 2
C59Y 1 0.059802 0.319896 0.463255 -31.00000 0.08105 0.03726 =
0.04036 -0.00374 0.00026 -0.00584
AFIX 23
H59C 2 0.029500 0.322460 0.500232 -31.00000 -1.20000
H59D 2 0.071614 0.291782 0.462707 -31.00000 -1.20000
AFIX 0
C60Y 1 0.104886 0.346270 0.488577 -31.00000 0.07107 0.09165 =
0.05748 -0.00103 -0.01749 -0.01804
AFIX 33
H60D 2 0.116922 0.338951 0.542333 -31.00000 -1.50000
H60E 2 0.092734 0.373994 0.488291 -31.00000 -1.50000
H60F 2 0.134689 0.343232 0.451779 -31.00000 -1.50000
AFIX 0
PART 0
C61 1 0.017921 0.291518 0.221926 11.00000 0.01892 0.03590 =
0.03526 0.00126 -0.00309 -0.00342
AFIX 23
H61A 2 -0.013523 0.300245 0.252625 11.00000 -1.20000
H61B 2 0.006692 0.290291 0.165289 11.00000 -1.20000
AFIX 0
C62 1 0.033469 0.250082 0.248880 11.00000 0.03121 0.04077 =
0.06501 0.00328 -0.00691 -0.00209
AFIX 23
H62A 2 0.069166 0.243396 0.227636 11.00000 -1.20000
H62B 2 0.036298 0.249605 0.307613 11.00000 -1.20000
AFIX 0
C63 1 -0.006550 0.219145 0.221715 11.00000 0.03197 0.03734 =
0.05975 -0.00136 0.00403 -0.00311
AFIX 23
H63A 2 -0.042734 0.227266 0.238924 11.00000 -1.20000
H63B 2 -0.007061 0.218235 0.162913 11.00000 -1.20000
AFIX 0
C64 1 0.005153 0.178128 0.253132 11.00000 0.05328 0.03787 =
0.08071 0.00063 0.01062 -0.00482
AFIX 33
H64A 2 -0.022133 0.159544 0.232989 11.00000 -1.50000
H64B 2 0.004584 0.178520 0.311336 11.00000 -1.50000
H64C 2 0.040635 0.169588 0.235548 11.00000 -1.50000
AFIX 0
C65 1 0.109229 0.313633 0.178315 11.00000 0.02090 0.03529 =
0.04035 0.00149 0.00358 -0.00155
AFIX 23
H65A 2 0.137096 0.334185 0.187485 11.00000 -1.20000
H65B 2 0.124708 0.287739 0.194788 11.00000 -1.20000
AFIX 0
C66 1 0.096301 0.311931 0.090253 11.00000 0.03814 0.05367 =
0.04365 -0.00570 0.00875 0.00997
AFIX 23
H66A 2 0.067566 0.292107 0.080524 11.00000 -1.20000
H66B 2 0.082758 0.338188 0.072408 11.00000 -1.20000
AFIX 0
C67 1 0.144911 0.300863 0.042338 11.00000 0.04094 0.07145 =
0.05392 0.00433 0.02070 0.01217
AFIX 23
H67A 2 0.173872 0.320404 0.052908 11.00000 -1.20000
H67B 2 0.158039 0.274389 0.059556 11.00000 -1.20000
AFIX 0
C68 1 0.132463 0.299855 -0.045848 11.00000 0.08362 0.09589 =
0.04965 -0.00020 0.03336 0.01028
AFIX 33
H68A 2 0.164990 0.292884 -0.074696 11.00000 -1.50000
H68B 2 0.119746 0.326079 -0.063237 11.00000 -1.50000
H68C 2 0.104586 0.279947 -0.056776 11.00000 -1.50000
AFIX 0
C69 1 0.036821 0.362481 0.208667 11.00000 0.02187 0.03320 =
0.03988 -0.00300 -0.00309 0.00413
AFIX 23
H69A 2 0.021037 0.360153 0.154514 11.00000 -1.20000
H69B 2 0.007073 0.367847 0.245448 11.00000 -1.20000
AFIX 0
C70 1 0.074183 0.397701 0.210237 11.00000 0.03252 0.03958 =
0.05303 0.00546 0.00099 -0.00163
AFIX 23
H70A 2 0.088656 0.401253 0.264898 11.00000 -1.20000
H70B 2 0.104763 0.392305 0.174991 11.00000 -1.20000
AFIX 0
C71 1 0.047058 0.435341 0.184103 11.00000 0.03960 0.03476 =
0.06863 -0.00007 -0.01424 -0.00422
AFIX 23
H71A 2 0.017810 0.441286 0.221406 11.00000 -1.20000
H71B 2 0.030446 0.430896 0.131020 11.00000 -1.20000
AFIX 0
C72 1 0.083124 0.471007 0.179670 11.00000 0.04866 0.04458 =
0.06500 0.01763 -0.00044 -0.00717
AFIX 33
H72A 2 0.062156 0.494201 0.162438 11.00000 -1.50000
H72B 2 0.111594 0.465909 0.141486 11.00000 -1.50000
H72C 2 0.099168 0.476194 0.232193 11.00000 -1.50000
AFIX 0
N5 3 0.832266 0.538259 0.387452 11.00000 0.05833 0.03525 =
0.04460 -0.02097 0.03132 -0.02659
C73 1 0.795438 0.571697 0.362497 11.00000 0.06392 0.05032 =
0.05602 -0.00569 0.01926 -0.02796
PART 1
AFIX 23
H73A 2 0.776563 0.579550 0.411376 41.00000 -1.20000
H73B 2 0.819447 0.594177 0.349651 41.00000 -1.20000
AFIX 23
PART 2
H73C 2 0.816030 0.596581 0.355255 -41.00000 -1.20000
H73D 2 0.767871 0.576295 0.403193 -41.00000 -1.20000
AFIX 0
PART 1
C74X 1 0.753327 0.571680 0.298378 41.00000 0.04940 0.03134 =
0.05571 -0.02399 0.03204 -0.00929
AFIX 23
H74A 2 0.723013 0.588274 0.316281 41.00000 -1.20000
H74B 2 0.739760 0.544156 0.292231 41.00000 -1.20000
AFIX 0
C75X 1 0.770009 0.586449 0.217479 41.00000 0.05952 0.04690 =
0.05244 -0.01425 0.01127 -0.00626
AFIX 23
H75A 2 0.781896 0.614476 0.221787 41.00000 -1.20000
H75B 2 0.800649 0.570435 0.198744 41.00000 -1.20000
AFIX 0
C76X 1 0.724221 0.583540 0.157997 41.00000 0.07117 0.02358 =
0.07499 -0.01082 -0.00318 0.01095
AFIX 33
H76A 2 0.735535 0.594366 0.106862 41.00000 -1.50000
H76B 2 0.693512 0.598763 0.177232 41.00000 -1.50000
H76C 2 0.713882 0.555603 0.151274 41.00000 -1.50000
AFIX 0
PART 2
C74Y 1 0.768576 0.558453 0.282226 -41.00000 0.06291 0.05450 =
0.05949 -0.02515 0.02025 -0.02489
AFIX 23
H74C 2 0.796391 0.552008 0.242907 -41.00000 -1.20000
H74D 2 0.746217 0.534508 0.290438 -41.00000 -1.20000
AFIX 0
C75Y 1 0.734223 0.592511 0.252659 -41.00000 0.10973 0.05047 =
0.06006 -0.00662 -0.00413 -0.03129
AFIX 23
H75C 2 0.708661 0.599907 0.294592 -41.00000 -1.20000
H75D 2 0.757510 0.615813 0.242969 -41.00000 -1.20000
AFIX 0
C76Y 1 0.703146 0.583045 0.177480 -41.00000 0.11982 0.07464 =
0.07376 -0.00650 -0.01531 -0.03381
AFIX 33
H76D 2 0.682982 0.606609 0.160158 -41.00000 -1.50000
H76E 2 0.678153 0.561176 0.187514 -41.00000 -1.50000
H76F 2 0.728092 0.575195 0.135877 -41.00000 -1.50000
AFIX 0
PART 0
C77 1 0.872107 0.528673 0.321926 11.00000 0.08016 0.05311 =
0.05581 -0.03468 0.04833 -0.03484
AFIX 23
H77A 2 0.895497 0.506685 0.340691 11.00000 -1.20000
H77B 2 0.851633 0.518842 0.275015 11.00000 -1.20000
AFIX 0
C78 1 0.907460 0.562515 0.295562 11.00000 0.06652 0.05347 =
0.05788 -0.02370 0.03334 -0.03315
PART 1
AFIX 23
H78A 2 0.923081 0.576058 0.342764 51.00000 -1.20000
H78B 2 0.885639 0.582144 0.265402 51.00000 -1.20000
AFIX 23
PART 2
H78C 2 0.888662 0.587823 0.306506 -51.00000 -1.20000
H78D 2 0.940656 0.562193 0.328654 -51.00000 -1.20000
AFIX 0
PART 1
C79X 1 0.953172 0.546839 0.242600 51.00000 0.03733 0.08364 =
0.04518 -0.00050 0.01239 -0.02039
AFIX 23
H79A 2 0.974129 0.569992 0.224168 51.00000 -1.20000
H79B 2 0.977458 0.530421 0.276215 51.00000 -1.20000
AFIX 0
PART 2
C79Y 1 0.923153 0.562374 0.209728 -51.00000 0.06282 0.03945 =
0.04390 0.00036 0.01789 -0.01416
AFIX 23
H79C 2 0.892839 0.573407 0.178032 -51.00000 -1.20000
H79D 2 0.953864 0.580754 0.203783 -51.00000 -1.20000
AFIX 0
PART 0
C80 1 0.937975 0.523950 0.174834 11.00000 0.08186 0.05120 =
0.06982 -0.00999 0.04831 -0.01691
PART 1
AFIX 33
H80A 2 0.970181 0.515674 0.146558 51.00000 -1.50000
H80B 2 0.915159 0.540046 0.139431 51.00000 -1.50000
H80C 2 0.918112 0.500356 0.191817 51.00000 -1.50000
AFIX 33
PART 2
H80D 2 0.946231 0.527630 0.118575 -51.00000 -1.50000
H80E 2 0.908013 0.505274 0.179681 -51.00000 -1.50000
H80F 2 0.969571 0.513305 0.202962 -51.00000 -1.50000
AFIX 0
PART 0
C81 1 0.861641 0.551575 0.462635 11.00000 0.05204 0.03348 =
0.04950 -0.02164 0.02491 -0.01854
AFIX 23
H81A 2 0.885225 0.574184 0.449006 11.00000 -1.20000
H81B 2 0.834763 0.561569 0.500441 11.00000 -1.20000
AFIX 0
C82 1 0.895402 0.520315 0.504505 11.00000 0.05149 0.03952 =
0.06559 -0.01509 0.02710 -0.01984
AFIX 23
H82A 2 0.914306 0.504196 0.464457 11.00000 -1.20000
H82B 2 0.871699 0.502332 0.534572 11.00000 -1.20000
AFIX 0
C83 1 0.936415 0.538924 0.561287 11.00000 0.04549 0.04731 =
0.06930 -0.01212 0.02691 -0.01835
AFIX 23
H83A 2 0.961469 0.555516 0.530485 11.00000 -1.20000
H83B 2 0.917569 0.556578 0.598761 11.00000 -1.20000
AFIX 0
C84 1 0.968073 0.508544 0.607854 11.00000 0.05892 0.06115 =
0.08749 -0.00780 0.01777 -0.01678
AFIX 33
H84A 2 0.993843 0.522099 0.643127 11.00000 -1.50000
H84B 2 0.987403 0.491266 0.571159 11.00000 -1.50000
H84C 2 0.943611 0.492464 0.639631 11.00000 -1.50000
AFIX 0
C85 1 0.800763 0.500227 0.402460 11.00000 0.06258 0.03767 =
0.04434 -0.02170 0.02994 -0.02890
AFIX 23
H85A 2 0.784765 0.491060 0.351449 11.00000 -1.20000
H85B 2 0.826049 0.479409 0.421202 11.00000 -1.20000
AFIX 0
C86 1 0.756577 0.504316 0.462330 11.00000 0.05958 0.03543 =
0.05319 -0.02118 0.03249 -0.02064
AFIX 23
H86A 2 0.729039 0.523092 0.441905 11.00000 -1.20000
H86B 2 0.771553 0.515208 0.512635 11.00000 -1.20000
AFIX 0
C87 1 0.730846 0.464067 0.477959 11.00000 0.07637 0.03946 =
0.06065 -0.02502 0.03909 -0.03098
AFIX 23
H87A 2 0.720033 0.451778 0.426702 11.00000 -1.20000
H87B 2 0.757492 0.446358 0.504125 11.00000 -1.20000
AFIX 0
C88 1 0.682931 0.467727 0.529274 11.00000 0.08961 0.05921 =
0.07769 -0.01847 0.04466 -0.03730
AFIX 33
H88A 2 0.668482 0.441201 0.540140 11.00000 -1.50000
H88B 2 0.655497 0.483794 0.501969 11.00000 -1.50000
H88C 2 0.693298 0.480591 0.579465 11.00000 -1.50000
AFIX 0
N6 3 0.573505 0.374884 0.262657 11.00000 0.00988 0.04265 =
0.04912 0.00635 0.01262 0.00323
C89 1 0.522303 0.384041 0.217116 11.00000 0.02442 0.04403 =
0.05984 -0.00045 0.00286 0.00437
AFIX 23
H89A 2 0.503966 0.406290 0.244030 11.00000 -1.20000
H89B 2 0.498502 0.360527 0.220020 11.00000 -1.20000
AFIX 0
C90 1 0.528791 0.394966 0.130484 11.00000 0.03444 0.07543 =
0.07024 0.01245 0.00026 -0.00324
AFIX 23
H90A 2 0.553984 0.376151 0.105465 11.00000 -1.20000
H90B 2 0.544231 0.422018 0.126674 11.00000 -1.20000
AFIX 0
C91 1 0.475156 0.393741 0.086179 11.00000 0.05712 0.05780 =
0.06876 0.00589 -0.01484 0.00681
AFIX 23
H91A 2 0.447909 0.407327 0.118642 11.00000 -1.20000
H91B 2 0.478414 0.408733 0.035857 11.00000 -1.20000
AFIX 0
C92 1 0.456026 0.352753 0.067650 11.00000 0.06279 0.08602 =
0.05842 -0.01805 0.00558 -0.01659
AFIX 33
H92A 2 0.421107 0.354149 0.040189 11.00000 -1.50000
H92B 2 0.452447 0.337689 0.117134 11.00000 -1.50000
H92C 2 0.481938 0.339454 0.033437 11.00000 -1.50000
AFIX 0
C93 1 0.614674 0.408685 0.254171 11.00000 0.02212 0.04254 =
0.04843 0.00277 0.00728 -0.00083
AFIX 23
H93A 2 0.649025 0.400152 0.279120 11.00000 -1.20000
H93B 2 0.621157 0.413085 0.196960 11.00000 -1.20000
AFIX 0
C94 1 0.597826 0.447870 0.291214 11.00000 0.02948 0.04315 =
0.06654 0.00250 0.01227 0.00170
AFIX 23
H94A 2 0.562076 0.455510 0.269746 11.00000 -1.20000
H94B 2 0.594686 0.444336 0.349352 11.00000 -1.20000
AFIX 0
C95 1 0.637050 0.480706 0.275141 11.00000 0.03163 0.03978 =
0.09419 0.00201 0.00806 0.00420
AFIX 23
H95A 2 0.638808 0.485308 0.217141 11.00000 -1.20000
H95B 2 0.673208 0.472630 0.294260 11.00000 -1.20000
AFIX 0
C96 1 0.620901 0.518989 0.316099 11.00000 0.03608 0.04530 =
0.11655 -0.00597 0.00684 -0.00261
AFIX 33
H96A 2 0.647050 0.539860 0.304327 11.00000 -1.50000
H96B 2 0.619939 0.514644 0.373637 11.00000 -1.50000
H96C 2 0.585284 0.527189 0.296787 11.00000 -1.50000
AFIX 0
C97 1 0.558106 0.369584 0.348771 11.00000 0.03051 0.03520 =
0.05259 0.00140 0.01946 0.00231
AFIX 23
H97A 2 0.539154 0.393895 0.366057 11.00000 -1.20000
H97B 2 0.532363 0.347231 0.351834 11.00000 -1.20000
AFIX 0
C98 1 0.603489 0.361667 0.406617 11.00000 0.04101 0.03751 =
0.05132 0.00083 0.00912 0.00661
AFIX 23
H98A 2 0.634384 0.378852 0.393595 11.00000 -1.20000
H98B 2 0.615050 0.333607 0.401848 11.00000 -1.20000
AFIX 0
C99 1 0.586507 0.369757 0.491240 11.00000 0.04722 0.04065 =
0.05815 -0.01047 0.02193 -0.00805
AFIX 23
H99A 2 0.578465 0.398456 0.496708 11.00000 -1.20000
H99B 2 0.553040 0.354889 0.501514 11.00000 -1.20000
AFIX 0
C100 1 0.627889 0.358376 0.552929 11.00000 0.08133 0.04106 =
0.04995 0.00253 0.01510 0.00220
AFIX 33
H10C 2 0.614449 0.364626 0.605890 11.00000 -1.50000
H10D 2 0.661027 0.373275 0.543853 11.00000 -1.50000
H10E 2 0.635203 0.329796 0.549312 11.00000 -1.50000
AFIX 0
C101 1 0.600764 0.337471 0.231398 11.00000 0.01650 0.04369 =
0.04440 -0.00272 0.01100 0.00685
AFIX 23
H10F 2 0.610462 0.342162 0.175359 11.00000 -1.20000
H10G 2 0.634571 0.333417 0.262009 11.00000 -1.20000
AFIX 0
C102 1 0.568086 0.299333 0.235230 11.00000 0.02606 0.04037 =
0.05311 0.00048 0.00565 0.00374
AFIX 23
H10H 2 0.561482 0.292404 0.291403 11.00000 -1.20000
H10I 2 0.532934 0.303348 0.208194 11.00000 -1.20000
AFIX 0
C103 1 0.597971 0.265662 0.195461 11.00000 0.03266 0.05188 =
0.03768 -0.00891 0.00126 -0.00013
AFIX 23
H10J 2 0.601212 0.271622 0.138133 11.00000 -1.20000
H10K 2 0.634659 0.263923 0.218622 11.00000 -1.20000
AFIX 0
C104 1 0.570272 0.226115 0.205047 11.00000 0.06566 0.04674 =
0.06331 -0.01206 0.00507 0.00026
AFIX 33
H10L 2 0.590798 0.205410 0.178030 11.00000 -1.50000
H10M 2 0.534060 0.227569 0.181668 11.00000 -1.50000
H10N 2 0.567957 0.219664 0.261674 11.00000 -1.50000
AFIX 0
N7 3 0.477988 0.371436 0.649029 11.00000 0.11830 0.10123 =
0.09431 0.03756 0.00046 -0.03703
C105 1 0.464463 0.389895 0.596583 11.00000 0.05160 0.06081 =
0.05819 -0.00861 0.00243 -0.02255
C106 1 0.448640 0.413714 0.528258 11.00000 0.05098 0.06999 =
0.06658 -0.00778 -0.02215 0.00615

HKLF 4

REM rje479 in P2(1)/c
REM R1 = 0.0586 for 22904 Fo > 4sig(Fo) and 0.0987 for all 34144 data
REM 1535 parameters refined using 3238 restraints

END

WGHT 0.0065 80.1023
REM Highest difference peak 1.378, deepest hole -1.329, 1-sigma level 0.125
Q1 1 0.3223 0.3896 0.1778 11.00000 0.05 1.38
Q2 1 0.8092 0.4624 0.3724 11.00000 0.05 1.25
Q3 1 0.3220 0.2137 0.6800 11.00000 0.05 1.16
Q4 1 0.7313 0.2181 -0.2181 11.00000 0.05 1.00
Q5 1 0.1673 0.3573 0.1908 11.00000 0.05 0.91
Q6 1 0.3385 0.2920 0.4507 11.00000 0.05 0.90
Q7 1 0.6887 0.4044 0.1960 11.00000 0.05 0.89
Q8 1 0.6673 0.4114 0.2295 11.00000 0.05 0.88
Q9 1 -0.0249 0.3372 0.2017 11.00000 0.05 0.86
Q10 1 0.7944 0.1444 0.4074 11.00000 0.05 0.84
;