#------------------------------------------------------------------------------
#$Date: 2024-07-30 05:08:19 +0300 (Tue, 30 Jul 2024) $
#$Revision: 293592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1572205
loop_
_publ_author_name
'Anyfanti, Goulielmina'
'Husanu, Elena'
'Andrusenko, Iryna'
'Marchetti, Danilo'
'Gemmi, Mauro'
_publ_section_title
;
 The crystal structure of olanzapine form III.
;
_journal_coeditor_code           UR5003
_journal_issue                   5
_journal_name_full               IUCrJ
_journal_paper_doi               10.1107/S2052252524007383
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety         'C17 H20 N4 S'
_chemical_formula_sum            'C17 H20 N4 S'
_chemical_formula_weight         312.4
_chemical_name_common            olanzapine
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.708(3)
_cell_length_b                   16.476(4)
_cell_length_c                   10.065(4)
_cell_measurement_reflns_used    2407
_cell_measurement_temperature    293
_cell_measurement_theta_max      1.9
_cell_measurement_theta_min      0.1
_cell_volume                     1664.0(9)
_diffrn_ambient_temperature      293
_diffrn_detector                 'ASI Timepix'
_diffrn_measured_fraction_theta_full 0.89
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device       'transmission electron microscope'
_diffrn_measurement_device_type  'Zeiss Libra 120 TEM-LaB6'
_diffrn_measurement_method       'continuous-rotation 3D ED'
_diffrn_measurement_specimen_support '300-meshed copper grid carbon coated'
_diffrn_radiation_probe          electron
_diffrn_radiation_source         'Lab6 thermoionic source'
_diffrn_radiation_type           'electrons 120 keV'
_diffrn_radiation_wavelength     0.0335
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16427
_diffrn_reflns_theta_full        1.15
_diffrn_reflns_theta_max         1.15
_diffrn_reflns_theta_min         0.1
_exptl_absorpt_coefficient_mu    0
_exptl_crystal_density_diffrn    1.2471
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             268.952
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.0000
_refine_ls_goodness_of_fit_ref   2.2300
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    210
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3274
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2015
_refine_ls_R_factor_gt           0.1158
_refine_ls_shift/su_max          0.0247
_refine_ls_shift/su_mean         0.0035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[σ²(Fo)+(0.01P)²+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1244
_reflns_number_gt                1363
_reflns_number_total             3274
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ur5003.cif
_cod_data_source_block           I
_cod_original_cell_volume        1664.1(9)
_cod_database_code               1572205
_jana_m40_file
;
   42    0    0    1    0
 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
S1        4  2     1.000000-0.606224 0.693063-0.811579
 0.069159 0.036920 0.030701 0.009423 0.020117 0.014811      0111111111
C7        1  2     1.000000-0.287833 0.663800-0.367786
 0.032666 0.050337 0.038420-0.011250 0.017597 0.000826      0111111111
N2        3  2     1.000000-0.395021 0.639492-0.324292
 0.039413 0.041955 0.035227 0.001088 0.010686-0.008136      0111111111
C9        1  2     1.000000-0.742045 0.601471-0.401842
 0.057319 0.059412 0.046357-0.015175 0.021948 0.013343      0111111111
C3        1  2     1.000000-0.660712 0.581275-0.657603
 0.077177 0.034091 0.022415-0.002873 0.020243-0.004446      0111111111
C2        1  2     1.000000-0.703731 0.610794-0.798294
 0.060408 0.048299 0.065528-0.006994 0.035846-0.005862      0111111111
C6        1  2     1.000000-0.296096 0.718333-0.476835
 0.037211 0.032314 0.057434-0.002619 0.016900 0.013007      0111111111
C8        1  2     1.000000-0.512271 0.620940-0.409628
 0.029588 0.032787 0.039322 0.003574 0.002660 0.000385      0111111111
C14       1  2     1.000000-0.161129 0.635726-0.286074
 0.054295 0.067262 0.058665-0.002765 0.030689 0.018528      0111111111
N3        3  2     1.000000-0.600965 0.585447-0.353832
 0.060259 0.056217 0.021978 0.018415 0.021530-0.001410      0111111111
N1        3  2     1.000000-0.415203 0.744171-0.567085
 0.056979 0.024816 0.047383 0.000224 0.008456-0.008854      0111111111
C11       1  2     1.000000-0.640178 0.482789-0.201282
 0.081610 0.067417 0.053804-0.009640 0.032206-0.005332      0111000000
C10       1  2     1.000000-0.821863 0.529689-0.393186
 0.081610 0.067417 0.053804-0.009640 0.032206-0.005332      0111111111
C5        1  2     1.000000-0.516516 0.693569-0.629826
 0.044115 0.018758 0.038557 0.007977 0.010500-0.008413      0111111111
C12       1  2     1.000000-0.557768 0.555521-0.210404
 0.057319 0.059412 0.046357-0.015175 0.021948 0.013343      0111000000
C15       1  2     1.000000-0.043033 0.660346-0.304323
 0.054295 0.067262 0.058665-0.002765 0.030689 0.018528      0111000000
N4        3  2     1.000000-0.778762 0.498590-0.251125
 0.081606 0.029194 0.076914-0.016713 0.058093-0.010369      0111111111
C4        1  2     1.000000-0.560991 0.629293-0.564520
 0.054616 0.053463 0.021016-0.021268 0.020157-0.011627      0111111111
C17       1  2     1.000000-0.179416 0.742046-0.498550
 0.054295 0.067262 0.058665-0.002765 0.030689 0.018528      0111000000
C13       1  2     1.000000-0.854338 0.432578-0.230726
 0.141771 0.094698 0.107446-0.069363 0.041354 0.007460      0111111111
C1        1  2     1.000000-0.807685 0.576994-0.931782
 0.095448 0.085266 0.064977 0.017301-0.008652 0.004798      0111111111
C16       1  2     1.000000-0.052825 0.716944-0.410848
 0.054295 0.067262 0.058665-0.002765 0.030689 0.018528      0111000000
H1C1      2  2     1.000000-0.895464 0.562485-0.910822
 0.114538 0.102320 0.077972 0.020761-0.010382 0.005757      0000000000
H2C1      2  2     1.000000-0.830055 0.620999-1.013606
 0.114538 0.102320 0.077972 0.020761-0.010382 0.005757      0000000000
H3C1      2  2     1.000000-0.770034 0.523925-0.964012
 0.114538 0.102320 0.077972 0.020761-0.010382 0.005757      0000000000
H1C3      2  2     1.000000-0.699900 0.528497-0.626322
 0.092612 0.040909 0.026898-0.003448 0.024292-0.005335      0000000000
H1C10     2  2     1.000000-0.923850 0.546078-0.425277
 0.097932 0.080900 0.064565-0.011569 0.038647-0.006399      0000000000
H2C10     2  2     1.000000-0.811557 0.483991-0.462772
 0.097932 0.080900 0.064565-0.011569 0.038647-0.006399      0000000000
H1C13     2  2     1.000000-0.953339 0.451891-0.248782
 0.170125 0.113638 0.128935-0.083236 0.049625 0.008953      0000000000
H2C13     2  2     1.000000-0.855187 0.385441-0.302711
 0.170125 0.113638 0.128935-0.083236 0.049625 0.008953      0000000000
H3C13     2  2     1.000000-0.811192 0.410874-0.125381
 0.170125 0.113638 0.128935-0.083236 0.049625 0.008953      0000000000
H1C9      2  2     1.000000-0.774268 0.622875-0.507783
 0.068783 0.071295 0.055628-0.018210 0.026338 0.016012      0000000000
H2C9      2  2     1.000000-0.761051 0.649552-0.341540
 0.068783 0.071295 0.055628-0.018210 0.026338 0.016012      0000000000
H1C11     2  2     1.000000-0.620133 0.433968-0.259447
 0.097932 0.080900 0.064565-0.011569 0.038647-0.006399      0000000000
H2C11     2  2     1.000000-0.609538 0.462262-0.094884
 0.097932 0.080900 0.064565-0.011569 0.038647-0.006399      0000000000
H1C12     2  2     1.000000-0.568648 0.601848-0.142180
 0.068783 0.071295 0.055628-0.018210 0.026338 0.016012      0000000000
H2C12     2  2     1.000000-0.455980 0.538642-0.178091
 0.068783 0.071295 0.055628-0.018210 0.026338 0.016012      0000000000
H1N1      2  2     1.000000-0.428388 0.804141-0.588110
 0.068375 0.029780 0.056860 0.000269 0.010147-0.010625      0000000000
H1C14     2  2     1.000000-0.153958 0.593007-0.204991
 0.065154 0.080714 0.070398-0.003319 0.036827 0.022233      0000000000
H1C15     2  2     1.000000 0.050592 0.636855-0.239549
 0.065154 0.080714 0.070398-0.003319 0.036827 0.022233      0000000000
H1C17     2  2     1.000000-0.187266 0.780727-0.585252
 0.065154 0.080714 0.070398-0.003319 0.036827 0.022233      0000000000
H1C16     2  2     1.000000 0.033958 0.740353-0.424845
 0.065154 0.080714 0.070398-0.003319 0.036827 0.022233      0000000000
--------------------------   s.u. block   --------------------------------------
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
S1                 0.000000 0.000341 0.000183 0.000451
 0.002588 0.002312 0.003829 0.002060 0.002409 0.001878
C7                 0.000000 0.000551 0.000377 0.000679
 0.004508 0.005213 0.007521 0.003815 0.004233 0.004047
N2                 0.000000 0.000693 0.000382 0.000829
 0.004412 0.004562 0.006568 0.003641 0.004433 0.003405
C9                 0.000000 0.000637 0.000450 0.000732
 0.003341 0.004127 0.006050 0.003280 0.003357 0.003066
C3                 0.000000 0.000735 0.000432 0.000840
 0.005896 0.005321 0.007662 0.004660 0.005102 0.004404
C2                 0.000000 0.000706 0.000405 0.001009
 0.005601 0.005431 0.010162 0.004525 0.005782 0.005234
C6                 0.000000 0.000627 0.000365 0.000768
 0.004714 0.005005 0.008036 0.003938 0.004823 0.004196
C8                 0.000000 0.000684 0.000377 0.000981
 0.004973 0.004862 0.008241 0.003915 0.004962 0.003815
C14                0.000000 0.000593 0.000400 0.000833
 0.002294 0.002936 0.004253 0.002215 0.002526 0.001979
N3                 0.000000 0.000704 0.000381 0.000825
 0.005090 0.004920 0.006818 0.004266 0.004514 0.003717
N1                 0.000000 0.000691 0.000425 0.000837
 0.004413 0.004342 0.007257 0.004768 0.004464 0.004043
C11                0.000000 0.000728 0.000443 0.000827
 0.003972 0.004712 0.007303 0.003599 0.004305 0.003211
C10                0.000000 0.000752 0.000403 0.000995
 0.003972 0.004712 0.007303 0.003599 0.004305 0.003211
C5                 0.000000 0.000650 0.000361 0.000669
 0.004590 0.004065 0.007450 0.004141 0.004664 0.004080
C12                0.000000 0.000703 0.000356 0.000960
 0.003341 0.004127 0.006050 0.003280 0.003357 0.003066
C15                0.000000 0.000754 0.000388 0.000836
 0.002294 0.002936 0.004253 0.002215 0.002526 0.001979
N4                 0.000000 0.000744 0.000361 0.000953
 0.005672 0.003978 0.008369 0.004235 0.005844 0.004029
C4                 0.000000 0.000727 0.000427 0.000932
 0.005265 0.005712 0.008407 0.004517 0.005251 0.004691
C17                0.000000 0.000473 0.000419 0.000849
 0.002294 0.002936 0.004253 0.002215 0.002526 0.001979
C13                0.000000 0.000895 0.000463 0.001200
 0.009184 0.007353 0.012888 0.007181 0.010909 0.006048
C1                 0.000000 0.000745 0.000556 0.001036
 0.007464 0.008430 0.009082 0.007112 0.006393 0.004923
C16                0.000000 0.000655 0.000389 0.000691
 0.002294 0.002936 0.004253 0.002215 0.002526 0.001979
H1C1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2C1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3C1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C10              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2C10              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C13              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2C13              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H3C13              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C9               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2C9               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C11              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2C11              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C12              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H2C12              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1N1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C14              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C15              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C17              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
H1C16              0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    3
Max1      1  1     1.000000 0.195652 0.476982 0.216174      000  0  0  0
     0.11     0.10
Max2      1  1     1.000000 0.314958 0.066675 0.119525      000  0  0  0
     0.14     0.09
Max3      1  1     1.000000 0.821714 0.267051 0.199925      000  0  0  0
     0.10     0.09
Max4      1  1     1.000000 0.013944 0.951419 0.206576      000  0  0  0
     0.10     0.08
Max5      1  1     1.000000 0.634452 0.399582 0.136024      000  0  0  0
     0.13     0.08
Max6      1  1     1.000000 0.307471 0.727143 0.221080      000  0  0  0
     0.10     0.08
Max7      1  1     1.000000 0.485263 0.621602 0.079616      000  0  0  0
     0.10     0.07
Max8      1  1     1.000000 0.892330 0.620015 0.075938      000  0  0  0
     0.11     0.07
Max9      1  1     1.000000 0.758143 0.966465 0.193276      000  0  0  0
     0.10     0.07
Max10     1  1     1.000000 0.642083 0.272699 0.200478      000  0  0  0
     0.11     0.07
--------------------------   Fourier minima   ----------------------------------
    1    1    3
Min1      1  1     1.000000 0.650226 0.448353 0.202340      000  0  0  0
     0.13     0.09
Min2      1  1     1.000000 0.491883 0.006462 0.347204      000  0  0  0
     0.10     0.08
Min3      1  1     1.000000 0.014419 0.289328 0.063004      000  0  0  0
     0.12     0.08
Min4      1  1     1.000000 0.307894 0.994616 0.167586      000  0  0  0
     0.11     0.08
Min5      1  1     1.000000 0.746314 0.623906 0.019930      000  0  0  0
     0.10     0.08
--------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title
cell 10.7081 16.4758 10.06544 90 110.4329 90
esdcell 0.0025 0.0043 0.004 0 0.023 0
spgroup P21/c 14 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z+1/2
symmetry -x -y -z
symmetry x -y+1/2 z+1/2
unitsnumb 4
atlist C17 H20 N4 S
formtab -62
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
atom N atradius 0.74 color 176185230
atom S atradius 1.04 color 255250000
roundmethod 1
end
*******************************************************************************
refine
  cycles 100 fsquare 0 skipbad 1 refexcl 15
  restric C14 12 C15 C16 C17
  restric C9 12 C12
  restric C10 12 C11
  !fixed all *
  distfix = 0.001 C2 C3; C4 C5;
  distfix = 0.001 C2 S1; C5 S1;
  distfix = 0.001 C6 C17; C17 C16; C16 C15; C14 C7; C7 C6;
  !keep geom rigid C7 C14 C15 C16 C17 C6
  keep hydro tetrahed C1 1 3 C2 1.06 H1C1 H2C1 H3C1
  keep ADP riding C1 1.2 H1C1 H2C1 H3C1
  keep hydro triang C3 2 1 C2 C4 1.06 H1C3
  keep ADP riding C3 1.2 H1C3
  keep hydro tetrahed C10 2 2 N4 C9 1.06 H1C10 H2C10
  keep ADP riding C10 1.2 H1C10 H2C10
  keep hydro tetrahed C13 1 3 N4 1.06 H1C13 H2C13 H3C13
  keep ADP riding C13 1.2 H1C13 H2C13 H3C13
  keep hydro tetrahed C9 2 2 N3 C10 1.06 H1C9 H2C9
  keep ADP riding C9 1.2 H1C9 H2C9
  keep hydro tetrahed C11 2 2 N4 C12 1.06 H1C11 H2C11
  keep ADP riding C11 1.2 H1C11 H2C11
  keep hydro tetrahed C12 2 2 N3 C11 1.06 H1C12 H2C12
  keep ADP riding C12 1.2 H1C12 H2C12
  keep hydro triang N1 2 1 C6 C5 1.01 H1N1
  keep ADP riding N1 1.2 H1N1
  keep hydro triang C14 2 1 C7 C15 1.06 H1C14
  keep ADP riding C14 1.2 H1C14
  keep hydro triang C15 2 1 C16 C14 1.06 H1C15
  keep ADP riding C15 1.2 H1C15
  keep hydro triang C17 2 1 C16 C6 1.06 H1C17
  keep ADP riding C17 1.2 H1C17
  keep hydro triang C16 2 1 C15 C17 1.06 H1C16
  keep ADP riding C16 1.2 H1C16
end refine
fourier
  maptype 6
  datblocks T T
end fourier
dist
  angles 1
end dist
contour
  drawatom C8 0 2
  drawatom N2 0 2
  drawatom N3 0 2
  drawatom C4 0 2
  drawatom C7 0 2
  drawatom C12 0 2
  drawatom C5 0 2
  drawatom C9 0 2
  drawatom C3 0 2
  drawatom H2C12 0 2
  drawatom H1C9 0 2
  drawatom H1C3 0 2
  drawatom H1C12 0 2
  drawatom N1 0 2
  drawatom H2C9 0 2
  drawatom C6 0 2
  drawatom H1N1#s4t0,1,0 0 2
  drawatom H1C3#s3t-1,1,-1 0 2
  drawatom S1#s4t0,1,0 0 2
  drawatom C14 0 2
  drawatom C11 0 2
  drawatom H1C14 0 2
  drawatom C10 0 2
  drawatom C2 0 2
  drawatom C3#s3t-1,1,-1 0 2
  drawatom H1N1 0 2
  drawatom H1C11 0 2
  drawatom H2C10 0 2
  drawatom N1#s4t0,1,0 0 2
  drawatom S1 0 2
  drawatom H1C11#s3t-1,1,-1 0 2
  drawatom C5#s4t0,1,0 0 2
  drawatom H1C17#s4t0,1,0 0 2
  drawatom C4#s3t-1,1,-1 0 2
  drawatom N4 0 2
  drawatom C8#s3t-1,1,-1 0 2
  drawatom C17 0 2
  drawatom H2C10#s3t-1,1,-1 0 2
  drawatom H2C11 0 2
  drawatom H1C10 0 2
  drawatom N3#s3t-1,1,-1 0 2
  drawatom C2#s3t-1,1,-1 0 2
  drawatom H3C1#s3t-1,1,-1 0 2
  drawatom C15 0 2
  drawatom H2C12#s3t-1,1,-1 0 2
  drawatom C6#s4t0,1,0 0 2
  drawatom C17#s4t0,1,0 0 2
  drawatom N2#s3t-1,1,-1 0 2
  drawatom H2C11#s3t-1,1,0 0 2
  drawatom C11#s3t-1,1,-1 0 2
  drawatom C12#s3t-1,1,-1 0 2
  drawatom H1C12#s4t0,1,-1 0 2
  drawatom C1#s3t-1,1,-1 0 2
  drawatom H1C17 0 2
  drawatom C1 0 2
  drawatom C2#s4t0,1,0 0 2
  drawatom C16 0 2
  drawatom H1C16#t-1,0,0 0 2
  drawatom C5#s3t-1,1,-1 0 2
  drawatom C10#s3t-1,1,-1 0 2
  drawatom H1C9#s3t-1,1,-1 0 2
  drawatom C9#s3t-1,1,-1 0 2
  drawatom H3C13#s3t-1,1,0 0 2
  drawatom C7#s3t-1,1,-1 0 2
  drawatom H2C1#s4t0,1,0 0 2
  drawatom H1C1 0 2
  drawatom H1C1#s3t-1,1,-1 0 2
  drawatom H1C11#s2t-1,0,-1 0 2
  drawatom H1C15#t-1,0,0 0 2
  drawatom C4#s4t0,1,0 0 2
  drawatom H3C1 0 2
  drawatom H1C14#s3t-1,1,-1 0 2
  drawatom C13 0 2
  drawatom S1#s3t-1,1,-1 0 2
  drawatom H2C13#s3t-1,1,-1 0 2
  drawatom C14#s3t-1,1,-1 0 2
  drawatom H1C15 0 2
  drawatom H2C9#s4t0,1,-1 0 2
  drawatom H1C13#s3t-2,1,-1 0 2
  drawatom H2C13 0 2
  drawatom N4#s3t-1,1,-1 0 2
  drawatom H2C11#s3t-1,1,-1 0 2
  drawatom H2C13#s2t-1,0,-1 0 2
  drawatom H2C11#s2t-1,0,-1 0 2
  drawatom H3C13#s2t-1,0,-1 0 2
  drawatom C1#s4t0,1,0 0 2
  drawatom C6#s3t-1,1,-1 0 2
  drawatom C3#s4t0,1,0 0 2
  drawatom C16#t-1,0,0 0 2
  drawatom H2C1#s3t-1,1,-1 0 2
  drawatom C12#s4t0,1,-1 0 2
  drawatom H3C13 0 2
  drawatom H2C1#t0,0,1 0 2
  drawatom H1C12#s3t-1,1,-1 0 2
  drawatom H1C10#s3t-1,1,-1 0 2
  drawatom H1C15#s4t-1,1,-1 0 2
  drawatom H1C13 0 2
  drawatom C15#t-1,0,0 0 2
  drawatom H1C16#s4t-1,1,-1 0 2
  drawatom C11#s2t-1,0,-1 0 2
  drawatom N2#s4t0,1,-1 0 2
  drawatom H1C16 0 2
  drawatom H3C1#t0,0,1 0 2
  drawatom C7#s4t0,1,0 0 2
  drawatom C13#s3t-1,1,-1 0 2
  drawatom C16#s4t0,1,0 0 2
  drawatom H1C13#t1,0,0 0 2
  drawatom H1C10#s3t-2,1,-1 0 2
  drawatom H2C9#s3t-1,1,-1 0 2
  drawatom C13#s2t-1,0,-1 0 2
  drawatom H2C12#s4t0,1,-1 0 2
  drawatom H2C13#s3t-2,1,-1 0 2
  drawatom H3C1#s4t0,1,0 0 2
  drawatom N3#s4t0,1,-1 0 2
  drawatom H1C12#s3t-1,1,0 0 2
  drawatom H1C10#t1,0,0 0 2
  drawatom C13#s3t-2,1,-1 0 2
  drawatom C15#s3t-1,1,-1 0 2
  drawatom C9#s4t0,1,-1 0 2
  drawatom H1C16#s4t0,1,0 0 2
  drawatom C8#s4t0,1,-1 0 2
  drawatom C8#s4t0,1,0 0 2
  drawatom H2C12#s3t-1,1,0 0 2
  drawatom H1C1#s4t0,1,0 0 2
  drawatom C1#t0,0,1 0 2
  drawatom C15#s4t-1,1,-1 0 2
  drawatom C17#s3t-1,1,-1 0 2
  drawatom H3C13#s3t-1,1,-1 0 2
  drawatom C16#s4t-1,1,-1 0 2
  drawatom H1C1#t1,0,1 0 2
  drawatom N2#s4t0,1,0 0 2
  drawatom C7#s4t0,1,-1 0 2
  drawatom H2C1#t1,0,1 0 2
  drawatom H1C15#s3t-1,1,-1 0 2
  drawatom H1C3#s4t0,1,0 0 2
  drawatom H1C9#s4t0,1,0 0 2
  drawatom C16#s3t-1,1,-1 0 2
  drawatom H1C13#s3t-1,1,-1 0 2
  drawatom H2C10#s3t-2,1,-1 0 2
  drawatom H1N1#s2t-1,-1,-2 0 2
  drawatom H3C13#s3t-2,1,-1 0 2
  drawatom C10#s3t-2,1,-1 0 2
  drawatom C17#t-1,0,0 0 2
  drawatom H1C13#s2t-1,0,-1 0 2
  drawatom H2C10#s2t-1,0,-1 0 2
  drawatom H1C17#t-1,0,0 0 2
  drawatom C13#t1,0,0 0 2
  drawatom H1C14#s4t0,1,-1 0 2
  drawatom C6#s4t0,1,-1 0 2
  drawatom C14#s4t0,1,-1 0 2
  drawatom H1N1#s2t-1,-1,-1 0 2
  drawatom C14#t-1,0,0 0 2
  drawatom C10#t1,0,0 0 2
  drawatom H1C17#s2t-1,-1,-2 0 2
  drawatom C10#s4t0,1,-1 0 2
  drawatom H1C1#t0,0,1 0 2
  drawatom N3#s4t0,1,0 0 2
  drawatom C14#s4t-1,1,-1 0 2
  drawatom H2C13#t1,0,0 0 2
  drawatom H1C10#s4t0,1,-1 0 2
  drawatom H1C14#t-1,0,0 0 2
  drawatom C17#s4t-1,1,-1 0 2
  drawatom C9#s4t0,1,0 0 2
  drawatom H1C16#s3t-1,1,-1 0 2
  drawatom H1C14#s4t-1,1,-1 0 2
  drawatom H2C9#s4t0,1,0 0 2
  drawatom H1C15#s3t0,1,-1 0 2
  drawatom C17#s4t0,1,-1 0 2
  drawatom C15#s4t0,1,-1 0 2
  drawatom H1C16#s4t-1,1,0 0 2
  drawatom H1C16#s3t0,1,-1 0 2
  drawatom H2C1#s3t-2,1,-2 0 2
  drawatom H1C1#s4t1,1,0 0 2
  drawatom H1C13#s2t-2,0,-1 0 2
  drawatom H1C10#s4t1,1,0 0 2
  drawatom H1C1#s3t-2,1,-1 0 2
  drawatom C16#s4t0,1,-1 0 2
  drawatom C15#s3t0,1,-1 0 2
  drawatom H3C13#s2t-2,0,-1 0 2
  drawatom H1C15#s4t0,1,-1 0 2
  drawatom H1C17#s2t-1,-1,-1 0 2
  drawatom H2C1#s4t1,1,0 0 2
  drawatom H2C1#s3t-1,1,-2 0 2
  drawatom C16#s3t0,1,-1 0 2
  drawatom H2C13#s2t-2,0,-1 0 2
  drawatom C13#s2t-2,0,-1 0 2
  drawatom H1C17#s4t-1,1,0 0 2
  drawatom C10#s4t0,1,0 0 2
  drawatom C16#s4t-1,1,0 0 2
  drawatom H1C17#s2t0,-1,-1 0 2
  drawatom H1C16#s4t0,1,-1 0 2
  drawatom C10#s4t1,1,0 0 2
  drawatom H1C10#s4t0,1,0 0 2
  drawatom C1#s3t-2,1,-1 0 2
  drawatom H1C1#t1,0,0 0 2
  drawatom C17#s4t-1,1,0 0 2
  drawatom C14#s3t0,1,-1 0 2
  drawatom C17#s3t0,1,-1 0 2
  drawatom H1C14#s3t0,1,-1 0 2
  drawatom H2C1#s3t-2,1,-1 0 2
  drawatom H3C13#s3t-2,1,0 0 2
  drawatom H1C10#s4t1,1,-1 0 2
  drawatom H2C10#s2t-2,0,-1 0 2
  drawatom C10#s4t1,1,-1 0 2
  drawatom H1C17#s2t0,-1,-2 0 2
  plane Plane#1
    pntplane 1 C8
    pntplane 1 N2
    pntplane 1 C4
    dltplane 0.1
    scpplane 15 13 13
    shfplane 7.5 6.5 6.5
    drawatom C8 0 2
    drawatom N2 0 2
    drawatom N3 0 2
    drawatom C4 0 2
    drawatom C7 0 2
    drawatom C12 0 2
    drawatom C5 0 2
    drawatom C9 0 2
    drawatom C3 0 2
    drawatom H2C12 0 2
    drawatom H1C9 0 2
    drawatom H1C3 0 2
    drawatom H1C12 0 2
    drawatom N1 0 2
    drawatom H2C9 0 2
    drawatom C6 0 2
    drawatom H1N1#s4t0,1,0 0 2
    drawatom H1C3#s3t-1,1,-1 0 2
    drawatom S1#s4t0,1,0 0 2
    drawatom C14 0 2
    drawatom C11 0 2
    drawatom C10 0 2
    drawatom H1C14 0 2
    drawatom C2 0 2
    drawatom C3#s3t-1,1,-1 0 2
    drawatom H1N1 0 2
    drawatom H1C11 0 2
    drawatom H2C10 0 2
    drawatom N1#s4t0,1,0 0 2
    drawatom S1 0 2
    drawatom H1C11#s3t-1,1,-1 0 2
    drawatom C5#s4t0,1,0 0 2
    drawatom H1C17#s4t0,1,0 0 2
    drawatom C4#s3t-1,1,-1 0 2
    drawatom N4 0 2
    drawatom C8#s3t-1,1,-1 0 2
    drawatom C17 0 2
    drawatom H2C10#s3t-1,1,-1 0 2
    drawatom H2C11 0 2
    drawatom H1C10 0 2
    drawatom N3#s3t-1,1,-1 0 2
    drawatom C2#s3t-1,1,-1 0 2
    drawatom H3C1#s3t-1,1,-1 0 2
    drawatom C15 0 2
    drawatom H2C12#s3t-1,1,-1 0 2
    drawatom C6#s4t0,1,0 0 2
    drawatom C17#s4t0,1,0 0 2
    drawatom N2#s3t-1,1,-1 0 2
    drawatom H2C11#s3t-1,1,0 0 2
    drawatom C11#s3t-1,1,-1 0 2
    drawatom C12#s3t-1,1,-1 0 2
    drawatom H1C12#s4t0,1,-1 0 2
    drawatom C1#s3t-1,1,-1 0 2
    drawatom H1C17 0 2
    drawatom C1 0 2
    drawatom C2#s4t0,1,0 0 2
    drawatom C16 0 2
    drawatom H1C16#t-1,0,0 0 2
    drawatom C5#s3t-1,1,-1 0 2
    drawatom C10#s3t-1,1,-1 0 2
    drawatom H1C9#s3t-1,1,-1 0 2
    drawatom C9#s3t-1,1,-1 0 2
    drawatom H3C13#s3t-1,1,0 0 2
    drawatom C7#s3t-1,1,-1 0 2
    drawatom H2C1#s4t0,1,0 0 2
    drawatom H1C1 0 2
    drawatom H1C1#s3t-1,1,-1 0 2
    drawatom H1C11#s2t-1,0,-1 0 2
    drawatom H1C15#t-1,0,0 0 2
    drawatom C4#s4t0,1,0 0 2
    drawatom H3C1 0 2
    drawatom H1C14#s3t-1,1,-1 0 2
    drawatom C13 0 2
    drawatom S1#s3t-1,1,-1 0 2
    drawatom H2C13#s3t-1,1,-1 0 2
    drawatom C14#s3t-1,1,-1 0 2
    drawatom H1C15 0 2
    drawatom H2C9#s4t0,1,-1 0 2
    drawatom H1C13#s3t-2,1,-1 0 2
    drawatom H2C13 0 2
    drawatom N4#s3t-1,1,-1 0 2
    drawatom H2C11#s3t-1,1,-1 0 2
    drawatom H2C13#s2t-1,0,-1 0 2
    drawatom H2C11#s2t-1,0,-1 0 2
    drawatom H3C13#s2t-1,0,-1 0 2
    drawatom H2C1 0 2
    drawatom C1#s4t0,1,0 0 2
    drawatom C6#s3t-1,1,-1 0 2
    drawatom C3#s4t0,1,0 0 2
    drawatom C16#t-1,0,0 0 2
    drawatom C11#s3t-1,1,0 0 2
    drawatom H2C1#s3t-1,1,-1 0 2
    drawatom N1#s3t-1,1,-1 0 2
    drawatom C12#s4t0,1,-1 0 2
    drawatom H3C13 0 2
    drawatom H2C1#t0,0,1 0 2
    drawatom H1C12#s3t-1,1,-1 0 2
    drawatom H1C10#s3t-1,1,-1 0 2
    drawatom H1C15#s4t-1,1,-1 0 2
    drawatom H1C13 0 2
    drawatom C15#t-1,0,0 0 2
    drawatom H1C16#s4t-1,1,-1 0 2
    drawatom C11#s2t-1,0,-1 0 2
    drawatom N2#s4t0,1,-1 0 2
    drawatom H1C16 0 2
    drawatom H3C1#t0,0,1 0 2
    drawatom C7#s4t0,1,0 0 2
    drawatom C13#s3t-1,1,-1 0 2
    drawatom C16#s4t0,1,0 0 2
    drawatom H1C13#t1,0,0 0 2
    drawatom H1C10#s3t-2,1,-1 0 2
    drawatom H2C9#s3t-1,1,-1 0 2
    drawatom C13#s2t-1,0,-1 0 2
    drawatom C13#s3t-1,1,0 0 2
    drawatom H2C12#s4t0,1,-1 0 2
    drawatom H2C13#s3t-2,1,-1 0 2
    drawatom H3C1#s4t0,1,0 0 2
    drawatom N3#s4t0,1,-1 0 2
    drawatom H1C11#s3t-1,1,0 0 2
    drawatom H1C12#s3t-1,1,0 0 2
    drawatom H1C10#t1,0,0 0 2
    drawatom C13#s3t-2,1,-1 0 2
    drawatom C15#s3t-1,1,-1 0 2
    drawatom S1#t0,0,1 0 2
    drawatom C9#s4t0,1,-1 0 2
    drawatom H1C16#s4t0,1,0 0 2
    drawatom N4#s3t-1,1,0 0 2
    drawatom C8#s4t0,1,-1 0 2
    drawatom C8#s4t0,1,0 0 2
    drawatom H2C12#s3t-1,1,0 0 2
    drawatom H1C1#s4t0,1,0 0 2
    drawatom C1#t0,0,1 0 2
    drawatom C12#s3t-1,1,0 0 2
    drawatom C15#s4t-1,1,-1 0 2
    drawatom C17#s3t-1,1,-1 0 2
    drawatom H3C13#s3t-1,1,-1 0 2
    drawatom C16#s4t-1,1,-1 0 2
    drawatom H1C1#t1,0,1 0 2
    drawatom N2#s4t0,1,0 0 2
    drawatom H1C13#s3t-1,1,0 0 2
    drawatom H2C13#s3t-1,1,0 0 2
    drawatom N4#s2t-1,0,-1 0 2
    drawatom H2C1#t1,0,1 0 2
    drawatom H1N1#s3t-1,1,-1 0 2
    drawatom H1C15#s3t-1,1,-1 0 2
    drawatom H1C9#s4t0,1,0 0 2
    drawatom C16#s3t-1,1,-1 0 2
    drawatom H1C13#s3t-1,1,-1 0 2
    drawatom H1C9#s4t0,1,-1 0 2
    drawatom C11#s4t0,1,-1 0 2
    drawatom H2C11#s4t0,1,-1 0 2
    drawatom H2C11#t0,0,-1 0 2
    drawatom H2C10#s3t-2,1,-1 0 2
    drawatom H1N1#s2t-1,-1,-2 0 2
    drawatom H3C13#s3t-2,1,-1 0 2
    drawatom C10#s3t-2,1,-1 0 2
    drawatom C17#t-1,0,0 0 2
    drawatom H1C13#s2t-1,0,-1 0 2
    drawatom H1C12#t0,0,-1 0 2
    drawatom N4#s4t0,1,-1 0 2
    drawatom H2C10#s2t-1,0,-1 0 2
    drawatom C14#s4t0,1,0 0 2
    drawatom H1C17#t-1,0,0 0 2
    drawatom C13#t1,0,0 0 2
    drawatom H1C14#s4t0,1,-1 0 2
    drawatom C15#s4t0,1,0 0 2
    drawatom H1C17#s3t-1,1,-1 0 2
    drawatom H1N1#s2t-1,-1,-1 0 2
    drawatom N4#s3t-2,1,-1 0 2
    drawatom C1#t1,0,1 0 2
    drawatom C14#t-1,0,0 0 2
    drawatom C10#t1,0,0 0 2
    drawatom H1C17#s2t-1,-1,-2 0 2
    drawatom C10#s4t0,1,-1 0 2
    drawatom H3C1#s2t-1,0,-2 0 2
    drawatom H3C13#t0,0,-1 0 2
    drawatom N3#s4t0,1,0 0 2
    drawatom N4#t1,0,0 0 2
    drawatom C10#s2t-1,0,-1 0 2
    drawatom C14#s4t-1,1,-1 0 2
    drawatom H2C13#t1,0,0 0 2
    drawatom H1C10#s4t0,1,-1 0 2
    drawatom H3C1#t1,0,1 0 2
    drawatom H3C13#t1,0,0 0 2
    drawatom H2C9#t1,0,0 0 2
    drawatom H1C14#t-1,0,0 0 2
    drawatom C17#s4t-1,1,-1 0 2
    drawatom C9#s4t0,1,0 0 2
    drawatom H1C15#s3t0,1,0 0 2
    drawatom H1C16#s3t-1,1,-1 0 2
    drawatom C11#t0,0,-1 0 2
    drawatom H1C14#s4t-1,1,-1 0 2
    drawatom C10#s3t-1,1,0 0 2
    drawatom H1C15#t-1,0,-1 0 2
    drawatom H2C10#t1,0,0 0 2
    drawatom H2C9#s4t0,1,0 0 2
    drawatom H1C17#s4t-1,1,-1 0 2
    drawatom N4#t0,0,-1 0 2
    drawatom H1C15#s3t0,1,-1 0 2
    drawatom C9#t1,0,0 0 2
    drawatom H1C17#t0,0,1 0 2
    drawatom H1C14#s4t0,1,0 0 2
    drawatom H1C9#t1,0,0 0 2
    drawatom C6#t-1,0,0 0 2
    drawatom C9#s3t-2,1,-1 0 2
    drawatom C13#t0,0,-1 0 2
    drawatom H1C9#s3t-2,1,-1 0 2
    drawatom H1C14#s3t0,1,0 0 2
    drawatom H1C3#s2t-1,0,-1 0 2
    drawatom H1C1#s4t1,1,0 0 2
    drawatom H2C10#s4t0,1,-1 0 2
    drawatom H1C10#s2t-1,0,-1 0 2
    drawatom C17#s2t-1,-1,-2 0 2
    drawatom C7#t-1,0,0 0 2
    drawatom H1C10#s3t-1,1,0 0 2
    drawatom H1N1#t0,0,1 0 2
    drawatom C7#s2t-1,-1,-1 0 2
    drawatom H1C13#t0,0,-1 0 2
    drawatom C1#s2t-1,0,-2 0 2
    drawatom C7#s4t-1,1,-1 0 2
    drawatom C6#s4t-1,1,-1 0 2
    drawatom H1C11#t0,0,-1 0 2
    drawatom H2C1#s4t1,1,0 0 2
    drawatom H2C1#s3t-1,1,-2 0 2
    drawatom C17#t0,0,1 0 2
    drawatom C15#t-1,0,-1 0 2
    drawatom C15#s3t0,1,0 0 2
    drawatom H1C3#s3t-2,1,-1 0 2
    drawatom H1C1#s2t-1,0,-2 0 2
    drawatom C1#s4t1,1,0 0 2
    drawatom H2C12#s4t0,1,0 0 2
    drawatom C11#t1,0,0 0 2
    drawatom C14#s3t0,1,0 0 2
    drawatom C2#s2t-1,0,-2 0 2
    drawatom H2C1#s2t-1,0,-2 0 2
    drawatom H1C12#s4t0,1,0 0 2
    drawatom C14#s2t-1,-1,-1 0 2
    drawatom H2C13#t0,0,-1 0 2
    drawatom N1#t-1,0,0 0 2
    drawatom H2C13#s2t-2,0,-2 0 2
    drawatom C16#s2t-1,-1,-2 0 2
    drawatom N3#t1,0,0 0 2
    drawatom H1C11#t1,0,0 0 2
    drawatom C16#t0,0,1 0 2
    drawatom H1C15#s2t0,0,-1 0 2
    drawatom N2#s4t-1,1,-1 0 2
    drawatom N2#t-1,0,0 0 2
    drawatom H1C3#t1,0,0 0 2
    drawatom H1N1#t-1,0,0 0 2
    drawatom H1C13#s2t-2,0,-2 0 2
    drawatom C16#s3t0,1,0 0 2
    drawatom C13#s2t-2,0,-2 0 2
    drawatom H2C1#s2t-2,-1,-2 0 2
    drawatom H3C13#s2t-1,0,0 0 2
    drawatom H3C13#s2t-2,0,-2 0 2
    drawatom C17#s3t0,1,0 0 2
  endplane
end contour
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.6062(3) 0.69306(18) -0.8116(5) Uani 0.045(2) 4 1 d . . .
C7 C -0.2878(6) 0.6638(4) -0.3678(7) Uani 0.039(4) 4 1 d . . .
N2 N -0.3950(7) 0.6395(4) -0.3243(8) Uani 0.039(4) 4 1 d . . .
C9 C -0.7420(6) 0.6015(5) -0.4018(7) Uani 0.053(3) 4 1 d . . .
C3 C -0.6607(7) 0.5813(4) -0.6576(8) Uani 0.044(4) 4 1 d . . .
C2 C -0.7037(7) 0.6108(4) -0.7983(10) Uani 0.054(5) 4 1 d . . .
C6 C -0.2961(6) 0.7183(4) -0.4768(8) Uani 0.042(4) 4 1 d . . .
C8 C -0.5123(7) 0.6209(4) -0.4096(10) Uani 0.036(4) 4 1 d . . .
C14 C -0.1611(6) 0.6357(4) -0.2861(8) Uani 0.057(2) 4 1 d . . .
N3 N -0.6010(7) 0.5854(4) -0.3538(8) Uani 0.044(4) 4 1 d . . .
N1 N -0.4152(7) 0.7442(4) -0.5671(8) Uani 0.046(4) 4 1 d . . .
C11 C -0.6402(7) 0.4828(4) -0.2013(8) Uani 0.065(4) 4 1 d . . .
C10 C -0.8219(8) 0.5297(4) -0.3932(10) Uani 0.065(4) 4 1 d . . .
C5 C -0.5165(7) 0.6936(4) -0.6298(7) Uani 0.035(4) 4 1 d . . .
C12 C -0.5578(7) 0.5555(4) -0.2104(10) Uani 0.053(3) 4 1 d . . .
C15 C -0.0430(8) 0.6603(4) -0.3043(8) Uani 0.057(2) 4 1 d . . .
N4 N -0.7788(7) 0.4986(4) -0.2511(10) Uani 0.055(4) 4 1 d . . .
C4 C -0.5610(7) 0.6293(4) -0.5645(9) Uani 0.041(4) 4 1 d . . .
C17 C -0.1794(5) 0.7420(4) -0.4985(8) Uani 0.057(2) 4 1 d . . .
C13 C -0.8543(9) 0.4326(5) -0.2307(12) Uani 0.115(7) 4 1 d . . .
C1 C -0.8077(7) 0.5770(6) -0.9318(10) Uani 0.092(6) 4 1 d . . .
C16 C -0.0528(7) 0.7169(4) -0.4108(7) Uani 0.057(2) 4 1 d . . .
H1C1 H -0.895464 0.562485 -0.910822 Uani 0.1099 4 1 d . . .
H2C1 H -0.830055 0.620999 -1.013606 Uani 0.1099 4 1 d . . .
H3C1 H -0.770034 0.523925 -0.964012 Uani 0.1099 4 1 d . . .
H1C3 H -0.6999 0.528497 -0.626322 Uani 0.0526 4 1 d . . .
H1C10 H -0.92385 0.546078 -0.425277 Uani 0.0784 4 1 d . . .
H2C10 H -0.811557 0.483991 -0.462772 Uani 0.0784 4 1 d . . .
H1C13 H -0.953339 0.451891 -0.248782 Uani 0.1382 4 1 d . . .
H2C13 H -0.855187 0.385441 -0.302711 Uani 0.1382 4 1 d . . .
H3C13 H -0.811192 0.410874 -0.125381 Uani 0.1382 4 1 d . . .
H1C9 H -0.774268 0.622875 -0.507783 Uani 0.064 4 1 d . . .
H2C9 H -0.761051 0.649552 -0.34154 Uani 0.064 4 1 d . . .
H1C11 H -0.620133 0.433968 -0.259447 Uani 0.0784 4 1 d . . .
H2C11 H -0.609538 0.462262 -0.094884 Uani 0.0784 4 1 d . . .
H1C12 H -0.568648 0.601848 -0.14218 Uani 0.064 4 1 d . . .
H2C12 H -0.45598 0.538642 -0.178091 Uani 0.064 4 1 d . . .
H1N1 H -0.428388 0.804141 -0.58811 Uani 0.0548 4 1 d . . .
H1C14 H -0.153958 0.593007 -0.204991 Uani 0.0686 4 1 d . . .
H1C15 H 0.050592 0.636855 -0.239549 Uani 0.0686 4 1 d . . .
H1C17 H -0.187266 0.780727 -0.585252 Uani 0.0686 4 1 d . . .
H1C16 H 0.033958 0.740353 -0.424845 Uani 0.0686 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_source
C International_Tables_Vol_C
H International_Tables_Vol_C
N International_Tables_Vol_C
S International_Tables_Vol_C
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 S1 C5 . . . 92.8(4) ?
N2 C7 C6 . . . 125.9(5) ?
N2 C7 C14 . . . 116.6(6) ?
C6 C7 C14 . . . 117.2(6) ?
C7 N2 C8 . . . 124.5(8) ?
N3 C9 C10 . . . 113.2(6) ?
N3 C9 H1C9 . . . 109.47 ?
N3 C9 H2C9 . . . 109.47 ?
C10 C9 H1C9 . . . 109.47 ?
C10 C9 H2C9 . . . 109.47 ?
H1C9 C9 H2C9 . . . 105.5 ?
C2 C3 C4 . . . 112.5(7) ?
C2 C3 H1C3 . . . 123.74 ?
C4 C3 H1C3 . . . 123.74 ?
S1 C2 C3 . . . 110.5(5) ?
S1 C2 C1 . . . 119.4(7) ?
C3 C2 C1 . . . 129.9(7) ?
C7 C6 N1 . . . 121.1(7) ?
C7 C6 C17 . . . 119.2(5) ?
N1 C6 C17 . . . 119.5(7) ?
N2 C8 N3 . . . 118.4(8) ?
N2 C8 C4 . . . 126.1(9) ?
N3 C8 C4 . . . 115.4(6) ?
C7 C14 C15 . . . 124.3(7) ?
C7 C14 H1C14 . . . 117.87 ?
C15 C14 H1C14 . . . 117.87 ?
C9 N3 C8 . . . 124.9(6) ?
C9 N3 C12 . . . 109.3(7) ?
C8 N3 C12 . . . 121.6(6) ?
C6 N1 C5 . . . 122.7(6) ?
C6 N1 H1N1 . . . 118.64 ?
C5 N1 H1N1 . . . 118.64 ?
C12 C11 N4 . . . 113.3(6) ?
C12 C11 H1C11 . . . 109.47 ?
C12 C11 H2C11 . . . 109.47 ?
N4 C11 H1C11 . . . 109.47 ?
N4 C11 H2C11 . . . 109.47 ?
H1C11 C11 H2C11 . . . 105.37 ?
C9 C10 N4 . . . 110.6(6) ?
C9 C10 H1C10 . . . 109.47 ?
C9 C10 H2C10 . . . 109.47 ?
N4 C10 H1C10 . . . 109.47 ?
N4 C10 H2C10 . . . 109.47 ?
H1C10 C10 H2C10 . . . 108.27 ?
S1 C5 N1 . . . 123.8(6) ?
S1 C5 C4 . . . 109.4(5) ?
N1 C5 C4 . . . 126.6(6) ?
N3 C12 C11 . . . 110.0(6) ?
N3 C12 H1C12 . . . 109.47 ?
N3 C12 H2C12 . . . 109.47 ?
C11 C12 H1C12 . . . 109.47 ?
C11 C12 H2C12 . . . 109.47 ?
H1C12 C12 H2C12 . . . 108.9 ?
C14 C15 C16 . . . 117.7(6) ?
C14 C15 H1C15 . . . 121.15 ?
C16 C15 H1C15 . . . 121.15 ?
C11 N4 C10 . . . 110.6(8) ?
C11 N4 C13 . . . 112.9(6) ?
C10 N4 C13 . . . 114.7(7) ?
C3 C4 C8 . . . 124.4(8) ?
C3 C4 C5 . . . 114.6(7) ?
C8 C4 C5 . . . 120.8(6) ?
C6 C17 C16 . . . 122.8(7) ?
C6 C17 H1C17 . . . 118.6 ?
C16 C17 H1C17 . . . 118.6 ?
N4 C13 H1C13 . . . 109.47 ?
N4 C13 H2C13 . . . 109.47 ?
N4 C13 H3C13 . . . 109.47 ?
H1C13 C13 H2C13 . . . 109.47 ?
H1C13 C13 H3C13 . . . 109.47 ?
H2C13 C13 H3C13 . . . 109.47 ?
C2 C1 H1C1 . . . 109.47 ?
C2 C1 H2C1 . . . 109.47 ?
C2 C1 H3C1 . . . 109.47 ?
H1C1 C1 H2C1 . . . 109.47 ?
H1C1 C1 H3C1 . . . 109.47 ?
H2C1 C1 H3C1 . . . 109.47 ?
C15 C16 C17 . . . 118.6(7) ?
C15 C16 H1C16 . . . 120.7 ?
C17 C16 H1C16 . . . 120.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 . . 1.744(8) ?
S1 C5 . . 1.744(7) ?
C7 N2 . . 1.421(11) ?
C7 C6 . . 1.397(10) ?
C7 C14 . . 1.397(8) ?
N2 C8 . . 1.286(9) ?
C9 N3 . . 1.441(10) ?
C9 C10 . . 1.479(11) ?
C9 H1C9 . . 1.06 ?
C9 H2C9 . . 1.06 ?
C3 C2 . . 1.414(12) ?
C3 C4 . . 1.395(10) ?
C3 H1C3 . . 1.06 ?
C2 C1 . . 1.520(11) ?
C6 N1 . . 1.351(9) ?
C6 C17 . . 1.397(10) ?
C8 N3 . . 1.390(13) ?
C8 C4 . . 1.468(13) ?
C14 C15 . . 1.400(11) ?
C14 H1C14 . . 1.06 ?
N3 C12 . . 1.440(12) ?
N1 C5 . . 1.339(9) ?
N1 H1N1 . . 1.01 ?
C11 C12 . . 1.510(10) ?
C11 N4 . . 1.415(10) ?
C11 H1C11 . . 1.06 ?
C11 H2C11 . . 1.06 ?
C10 N4 . . 1.435(13) ?
C10 H1C10 . . 1.06 ?
C10 H2C10 . . 1.06 ?
C5 C4 . . 1.414(11) ?
C12 H1C12 . . 1.06 ?
C12 H2C12 . . 1.06 ?
C15 C16 . . 1.397(10) ?
C15 H1C15 . . 1.06 ?
N4 C13 . . 1.413(12) ?
C17 C16 . . 1.397(8) ?
C17 H1C17 . . 1.06 ?
C13 H1C13 . . 1.06 ?
C13 H2C13 . . 1.06 ?
C13 H3C13 . . 1.06 ?
C1 H1C1 . . 1.06 ?
C1 H2C1 . . 1.06 ?
C1 H3C1 . . 1.06 ?
C16 H1C16 . . 1.06 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C9 H1C9 C3 . . . 1.06 2.35 3.010(12) 119.32 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
loop_
_reflns_scale_group_code
_reflns_scale_meas_intensity
3%1 710.418
4%1 783.952
5%1 716.847
9%1 675.373
10%1 837.045
11%1 839.085
12%1 686.711
13%1 809.026
14%1 678.942
15%1 697.534
16%1 737.751
17%1 737.641
19%1 1006.298
20%1 824.471
21%1 979.388
22%1 652.982
23%1 637.433
27%1 739.099
29%1 664.741
30%1 689.164
31%1 769.703
32%1 756.044
33%1 747.723
34%1 814.316
35%1 802.662
36%1 784.002
37%1 721.002
38%1 719.901
39%1 677.198
40%1 686.396
41%1 783.319
42%1 753.972
43%1 848.261
44%1 907.696
45%1 919.203
46%1 1035.438
47%1 921.169
48%1 959.811
49%1 856.549
50%1 757.191
51%1 805.729
53%1 547.185
54%1 674.212
55%1 750.311
56%1 653.883
57%1 726.263
58%1 727.713
59%1 785.073
60%1 819.287
61%1 821.342
3%2 733.041
4%2 781.755
5%2 736.992
9%2 712.987
10%2 822.406
11%2 846.242
12%2 703.665
13%2 813.127
14%2 698.338
15%2 710.614
16%2 759.735
17%2 712.611
19%2 1029.242
20%2 841.607
21%2 1023.509
22%2 669.433
23%2 636.830
27%2 712.740
30%2 717.212
31%2 782.035
32%2 752.985
33%2 744.913
34%2 817.588
35%2 809.767
36%2 814.427
37%2 734.747
38%2 733.175
39%2 701.849
40%2 743.727
41%2 760.946
42%2 778.674
43%2 865.307
44%2 937.901
45%2 954.718
46%2 1031.049
47%2 935.144
48%2 988.425
49%2 903.076
50%2 745.490
51%2 828.253
52%2 734.984
53%2 557.092
54%2 670.329
55%2 736.399
56%2 664.750
57%2 746.860
58%2 740.539
59%2 769.799
60%2 823.349
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
C2 . C3 . 1 0.001
C4 . C5 . 1 0.001
C2 . S1 . 2 0.001
C5 . S1 . 2 0.001
C6 . C17 . 3 0.001
C17 . C16 . 3 0.001
C16 . C15 . 3 0.001
C14 . C7 . 3 0.001
C7 . C6 . 3 0.001
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
