
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +  SHELXTL XT - CRYSTAL STRUCTURE SOLUTION    VERSION 2014/5         +
 +  Copyright(c)  Bruker AXS 2010-2014  All Rights Reserved           +
 +  Started at 12:10:04 on 25 Apr 2019                                +
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 XT should be started by:

 xt name

 to read name.ins and name.hkl, followed by any of the following switches
 on the same line (default settings in square brackets). The cell, types of
 element present and Laue group (but not space group or numbers of atoms)
 are taken from the .ins file. Only CELL, LATT, SYMM, SFAC and HKLF are read
 from this file. If -l is not set, the SYMM instructions set the Laue group.

 General:
 -l Laue group N (SADABS code). N=15 all hexagonal and trigonal
 N=16 monoclinic with a unique, N=17 monoclinic with c unique
 -tN use N threads, otherwise use 5 or max available, if less.
 -d highest resolution to be employed [-d0.8]
 -e fill out missing data to specified resolution [-eX]
    where X is max(0.9,d-0.1) and d is the observed resolution

 Phasing:
 -q structure factors Go=E^q*Fo^(1-q) [-q0.5]
 -iN NGo-(N-1)Gc map in dual space recycling [-i3]
 -o switch OFF Patterson superpostion (not recommended)
 -kN apply random omit every kth cycle [-k3]
 -fX randomly omit fraction X of atoms [-f0.3]
 -z sigma threshold for P1 peak-search [-z2.5]
 -uX tangent expansion for E>X after random omit [off]
 -v atomic volume threshold for P1 peak-search [-v13]
 -m initial number of P1 dual space iterations [-m100]
 -b spread factor for atom masks [-b3]
 -jX CFOM = 0.01*CC - X*R(weak) [-j1]
 -y CFOM = CHEM*CC (alternative to default -j1) [off]
 -xX accept if CFOM > X+0.01*max(20-m,0) where m is try number [-x0.65]

 CHEM is a 'chemical' figure of merit that should be between 1.0 (most
 reasonable) and 0.0 (awful). Currently the only option (-y or -y1) is
 the fraction of bond angles between 95 and 135 degrees ignoring the
 20% highest and 10% lowest peaks. This is only useful for organic
 compounds and ligands, not for inorganics, but can be invaluable when
 CC and R(weak) fail to distinguish between correct and incorrect P1
 solutions.

 Space group determination:
 -s"Name" space group (replace "/" by "_" e.g. -s"P2(1)_c") [off]
 -c space group restricted to the Sohncke space groups [off]
 -n space group restricted to non-centrosymmetric [off]
 -w worst alpha gap for a possible solution [-w0.15]
 -p maximum number of atoms in full matrix, rest are blocked [-p20]
 -g smallest gap in R1 to best cent. for non-cent. SG [-g0.02]
 -h halt if R1 is less that this [-h0.08]
 -r radius around peak for density integration [-r0.7]
 -aX search ALL space groups in given Laue group with alpha < X [off]

 -a overrides -g, -h and -w, but not -c or -n; -a without a number is
 equivalent to -a0.3.

 If the default settings fail, try -y and -a if the CC is good but the
 solution is a mess, -q1 or -m1000 if all the CC values are less than
 0.87. Also worth trying is truncating noisy outer data with -d.


 Command line parameters:  -l3 Esser_JW314_0m -t3

  3 threads running in parallel

 Unit-cell:   9.121  10.211  17.406   90.00   90.00   90.00

 Laue group set to number  3:   mmm                         

   37508 reflections read from file Esser_JW314_0m.hkl

 R(sym) = 0.0373,  R(rim) = 0.0386,  R(pim) = 0.0096

 Highest resln. = 0.750 A. For 1.2>d>1.1, <I/sig> = 119.7 and %(F>4sig) = 92.8
    2320 unique reflections converted to     6637  with d > 0.800 A  in P1

       3 data added to fill out missing data to  0.900A in P1

 Fourier grid:    36 x  36 x  64:   0.253 x 0.284 x 0.272 A

 Mean |E^2-1|    0kl  1.225    h0l  1.159    hk0  1.246    Rest  0.756
   701 Reflections with E < 0.200 employed for R(weak)


 Unique Patterson peaks (origin + d>1.7A) for superposition:

    N      X        Y        Z    Height Distance
    1   0.0000   0.0000   0.0000  999.00   0.000
    2   0.0000   0.5000   0.0000  174.67   5.105
    3   0.0000   0.0000   0.1393  162.01   2.425
    4   0.5000   0.5000   0.7610  116.22   8.010
    5   0.5000   0.5000   0.5963   97.24   9.809
    6   0.5628   0.0000   0.5000   96.39   9.573
    7   0.6252   0.0000   0.5000   94.08   9.350
    8   0.5000   0.5000   0.8909   87.89   7.104
    9   0.2305   0.0000   0.5000   84.50   8.953
   10   0.5000   0.5000   0.0367   65.38   6.875
   11   0.0000   0.0580   0.2099   65.07   3.701
   12   0.5000   0.0576   0.5605   62.94   8.925
   13   0.5000   0.0000   0.0324   51.03   4.595
   14   0.9518   0.4485   0.1416   50.50   5.219
   15   0.1155   0.7025   0.5000   50.13   9.278
   16   0.5000   0.0000   0.2284   49.16   6.050
   17   0.5000   0.8601   0.5711   47.95   8.864
   18   0.5000   0.0829   0.3632   47.06   7.841
   19   0.1708   0.8629   0.9212   46.74   2.504
   20   0.1311   0.3689   0.1069   46.48   4.368
   21   0.5000   0.0931   0.5000   45.75   9.871
   22   0.1759   0.8334   0.0365   43.29   2.423
   23   0.5000   0.1780   0.5000   43.28   9.992
   24   0.3914   0.0000   0.3630   43.05   7.257
   25   0.6395   0.8343   0.0000   42.83   3.698
   26   0.8271   0.5000   0.5000   40.26  10.212
   27   0.4442   0.4293   0.9310   39.55   6.088
   28   0.9279   0.0000   0.5000   39.38   8.728
   29   0.4623   0.5000   0.5000   38.24  10.935
   30   0.2705   0.2508   0.0000   34.61   3.556
   31   0.8893   0.0000   0.6004   34.35   7.029
   32   0.6946   0.1127   0.5967   34.18   7.639
   33   0.7393   0.1782   0.3419   33.89   6.662
   34   0.5000   0.5000   0.1931   33.55   7.626
   35   0.4463   0.0000   0.2949   33.35   6.551
   36   0.2213   0.8295   0.0000   33.06   2.665
   37   0.5496   0.0000   0.9065   32.98   4.418
   38   0.4354   0.0704   0.1737   32.86   5.043
   39   0.7344   0.4175   0.5000   32.77   9.989
   40   0.0000   0.3843   0.6022   32.76   7.958

   40 unique Patterson peaks with heights greater than  32 selected as
 superposition vectors

 Setup:   0.262 secs

  Try N(iter)  CC   R(weak)   CHEM    CFOM    best  Sig(min) N(P1) Vol/N
    1   100   66.57  0.4195  0.4634  0.2462  0.2462  2.285   114   14.22
    2   100   68.76  0.4210  0.4516  0.2666  0.2666  2.420   116   13.97
    3   100   67.84  0.4127  0.3600  0.2657  0.2666  2.448   116   13.97
    4   133   96.42  0.0257  1.0000  0.9385  0.9385  2.020   109   14.87
    5   133   96.38  0.0263  1.0000  0.9375  0.9385  8.192   108   15.01
    6   133   96.42  0.0256  1.0000  0.9387  0.9387  7.874   108   15.01

  6 attempts, solution  6 selected with best CFOM = 0.9387, Alpha0 = 0.657

 Structure solution:       0.720 secs

   0 Centrosymmetric and  56 non-centrosymmetric space groups evaluated

 Space group determination:       0.881 secs

   R1  Rweak Alpha   Orientation     Space group  Flack_x  File             Formula
 0.075 0.009 0.001 a'=c, b'=a, c'=b  Pna2(1)       -0.25  Esser_JW314_0m_a  C23 O4

 Assign elements and isotropic refinement     0.217 secs

 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +  XT finished at 12:10:06    Total time:        2.080 secs  +
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
