
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
 +  SHELXT  -  CRYSTAL STRUCTURE SOLUTION - VERSION 2018/2            +
 +  Copyright(c)  George M. Sheldrick 2010-2018  All Rights Reserved  +
 +  Started at 09:04:51 on 28 Jun 2019                                +
 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

 SHELXT should be started by:

 shelxt 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(0.8,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 -e0.7, -y or -a if the CC is good but the
 solution is a mess, -q1 or -m1000 if all the CC values are less than
 0.85. Also worth trying is truncating noisy outer data with -d.

 Command line parameters:  test

  4 threads running in parallel

 Unit-cell:   8.899  16.027  21.774   90.00   90.00   90.00

 Laue group identified as number  3:   mmm                         

   63681 reflections read from file test.hkl

 R(sym) = 0.2287,  R(rim) = 0.2351,  R(pim) = 0.0534

 Highest resln. = 0.837 A. For 1.2>d>1.1, <I/sig> =  21.3 and %(F>4sig) = 93.7
    3166 unique reflections converted to    11077  with d > 0.837 A  in P1

    1599 data added to fill out missing data to  0.800A in P1

 Fourier grid:    36 x  60 x  81:   0.247 x 0.267 x 0.269 A

 Mean |E^2-1|    0kl  1.154    h0l  0.974    hk0  1.187    Rest  0.870
  1202 Reflections with E < 0.240 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   0.6833   0.5000   0.0000  149.67   8.495
    3   0.0614   0.5000   0.0000   97.54   8.032
    4   0.5000   0.0000   0.2334   85.62   6.755
    5   0.0000   0.0000   0.5000   82.91  10.887
    6   0.0000   0.9466   0.9023   64.56   2.293
    7   0.5000   0.0000   0.8531   62.60   5.480
    8   0.7394   0.0000   0.0000   61.90   2.319
    9   0.1684   0.0344   0.0736   59.72   2.262
   10   0.0000   0.2815   0.0373   57.29   4.585
   11   0.5000   0.9494   0.2999   56.86   7.942
   12   0.5000   0.2822   0.1722   55.88   7.370
   13   0.0634   0.1823   0.8274   54.27   4.794
   14   0.7808   0.0950   0.9722   50.10   2.547
   15   0.0000   0.2231   0.5000   49.18  11.459
   16   0.0000   0.2130   0.1304   48.08   4.440
   17   0.0000   0.6716   0.5000   47.50  12.093
   18   0.9181   0.7720   0.0000   46.49   3.726
   19   0.0000   0.9294   0.8377   45.83   3.710
   20   0.6344   0.9817   0.7706   43.58   5.968
   21   0.3414   0.1347   0.0000   43.48   3.727
   22   0.8371   0.5588   0.2998   43.24   9.732
   23   0.5000   0.3934   0.0434   43.06   7.774
   24   0.8837   0.0000   0.1243   42.22   2.897
   25   0.0000   0.8905   0.5000   42.02  11.028
   26   0.0000   0.9590   0.5586   41.36   9.633
   27   0.5735   0.5000   0.5000   41.08  14.041
   28   0.0826   0.4225   0.5000   41.00  12.842
   29   0.1255   0.8287   0.8917   40.04   3.788
   30   0.8887   0.1150   0.8580   39.95   3.734
   31   0.5000   0.8038   0.0000   39.38   5.448
   32   0.0000   0.5000   0.0669   39.32   8.145
   33   0.5000   0.1879   0.7871   38.79   7.097
   34   0.5000   0.6935   0.5000   38.65  12.746
   35   0.6380   0.3177   0.1799   38.27   7.187
   36   0.5000   0.3957   0.5601   38.16  12.319
   37   0.5000   0.0000   0.3918   38.04   9.621
   38   0.0000   0.3893   0.3199   37.76   9.351
   39   0.0821   0.5000   0.2229   37.63   9.397
   40   0.5000   0.5000   0.6820   36.62  11.487

   40 unique Patterson peaks with heights greater than  36 selected as
 superposition vectors

 Setup:   0.127 secs

  4 threads running in parallel

  Try N(iter)  CC   R(weak)   CHEM    CFOM    best  Sig(min) N(P1) Vol/N
    1   100   94.67  0.0761  0.9750  0.8707  0.8707  2.398   202   15.37
    2   100   94.78  0.0756  0.9930  0.8723  0.8723  2.123   204   15.22
    3   100   94.79  0.0689  0.9921  0.8790  0.8790  2.277   201   15.45
    4   100   63.99  0.4689  0.2692  0.1710  0.8790  2.843   238   13.05

       4 attempts, solution  3 selected with best CFOM = 0.8790, Alpha0 = 0.109

 Structure solution:       3.084 secs
