#------------------------------------------------------------------------------
#$Date: 2023-10-24 04:09:54 +0300 (Tue, 24 Oct 2023) $
#$Revision: 287087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247572.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247572
loop_
_publ_author_name
'Kumar, Lavanya'
'Dash, Sibananda G.'
'Leko, Katarina'
'Trzybi\'nski, Damian'
'Bregovic, Nikola'
'Cin\<ci\'c, Dominik'
'Arhangelskis, Mihails'
_publ_section_title
;
 Elucidating mechanochemical reactivity of a ternary halogen-bonded
 cocrystal system by computational and calorimetric studies
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D3CP04358D
_journal_year                    2023
_chemical_formula_moiety         'C18 H15 P S, 2(C6 F3 I3), C4 H4 N2'
_chemical_formula_sum            'C34 H19 F6 I6 N2 P S'
_chemical_formula_weight         1394.000
_chemical_name_systematic
'triphenylphospine sulfide pyrazine bis(1,3,5-trifluro-2,4,6-triiodobenzene)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_Int_Tables_number      11
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-08-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-08-18 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.873(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2546(1)
_cell_length_b                   28.9120(4)
_cell_length_c                   9.1504(1)
_cell_measurement_reflns_used    13584
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      28.9320
_cell_measurement_theta_min      2.3250
_cell_volume                     1916.84(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.36a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0026
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
#--------------------------------------------------------------------------
  1  \w    -90.00 -55.00   1.00    2.50    --  -18.75 147.00 160.78   35
  2  \w    -82.00   3.00   1.00    2.50    --  -18.75 -57.00-180.00   85
  3  \w    -42.00   7.00   1.00    2.50    --  -18.75 -77.00   0.00   49
  4  \w    -88.00  -2.00   1.00    2.50    --  -18.75 -57.00  90.00   86
  5  \w      4.00  50.00   1.00    2.50    --  -18.75  57.00-120.00   46
  6  \w    -37.00  49.00   1.00    2.50    --  -18.75  57.00  90.00   86
  7  \w    -86.00   7.00   1.00    2.50    --  -18.75 -37.00 -90.00   93
  8  \w    -39.00  43.00   1.00    2.50    --  -18.75  57.00-150.00   82
  9  \w    -93.00 -64.00   1.00    2.50    --  -18.75 151.00   9.92   29
 10  \w    -47.00  39.00   1.00    2.50    --   18.75 -57.00 -30.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0549309000
_diffrn_orient_matrix_UB_12      -0.0172467000
_diffrn_orient_matrix_UB_13      -0.0360929000
_diffrn_orient_matrix_UB_21      -0.0775707000
_diffrn_orient_matrix_UB_22      0.0149299000
_diffrn_orient_matrix_UB_23      -0.0000938000
_diffrn_orient_matrix_UB_31      0.0234038000
_diffrn_orient_matrix_UB_32      0.0090301000
_diffrn_orient_matrix_UB_33      -0.0687152000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            25064
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9992
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.36a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_description       block
_exptl_crystal_F_000             1276.376
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.7535
_refine_diff_density_min         -0.7457
_refine_diff_density_rms         0.1629
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             9.1389
_refine_ls_goodness_of_fit_ref   1.1528
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1528
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^+0.5877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0486
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                3634
_reflns_number_total             3982
_reflns_threshold_expression     I>=2u(I)
_iucr_refine_instructions_details
;
TITL n_tftib-tpss-py_acn_10172022_auto_a.res in P2(1)/m
CELL 0.71073 7.2546 28.912 9.1504 90 92.873 90
ZERR 2 0.0001 0.0004 0.0001 0 0.001 0
LATT 1
SYMM -X,0.5+Y,-Z
SFAC C H F I N P S
UNIT 68 38 12 12 4 2 2

L.S. 99
PLAN  5
TEMP 100
CONF
MORE -1
FMAP 2
ACTA
BOND $H
LIST 10
MERG 2
SHEL 100 0.8
OMIT -1 0 2
OMIT 0 3 3
WGHT 0.0208 0.5877
FVAR 2.257081
REM <olex2.extras>
REM <HklSrc "%.\\N_tftib-tpss-py_ACN_10172022_auto.hkl">
REM </olex2.extras>

C9    1     0.59195  0.30008  0.88304  11.00000  0.01237  0.01264  0.00723 =
 0.00291 -0.00302  0.00050
C10   1     0.51733  0.32809  0.98927  11.00000  0.01583  0.01251  0.01055 =
 0.00278  0.00141  0.00496
AFIX 43
H10   2     0.40077  0.32158  1.02190  11.00000 -1.20000
AFIX 0
C11   1     0.61649  0.36578  1.04682  11.00000  0.02880  0.00976  0.00966 =
 0.00031 -0.00221  0.00390
AFIX 43
H11   2     0.56601  0.38426  1.11776  11.00000 -1.20000
AFIX 0
C12   1     0.78935  0.37571  0.99873  11.00000  0.02340  0.01072  0.01547 =
 0.00227 -0.00822 -0.00257
AFIX 43
H12   2     0.85552  0.40076  1.03769  11.00000 -1.20000
AFIX 0
C13   1     0.86436  0.34839  0.89249  11.00000  0.01587  0.01452  0.02153 =
 0.00309 -0.00330 -0.00363
AFIX 43
H13   2     0.98034  0.35537  0.85955  11.00000 -1.20000
AFIX 0
C14   1     0.76700  0.31053  0.83474  11.00000  0.01534  0.01404  0.01262 =
 0.00168  0.00107  0.00409
AFIX 43
H14   2     0.81845  0.29217  0.76396  11.00000 -1.20000
AFIX 0
C15   1     0.49101  0.25000  0.61621  10.50000  0.01005  0.01603  0.01115 =
 0.00000  0.00267 -0.00000
C16   1     0.48785  0.20837  0.53970  11.00000  0.02015  0.01185  0.01154 =
 0.00112  0.00125  0.00220
AFIX 43
H16   2     0.48914  0.18045  0.59026  11.00000 -1.20000
AFIX 0
C17   1     0.48276  0.20857  0.38800  11.00000  0.02485  0.01506  0.01341 =
 -0.00558  0.00277 -0.00058
AFIX 43
H17   2     0.48214  0.18074  0.33702  11.00000 -1.20000
AFIX 0
C18   1     0.47861  0.25000  0.31213  10.50000  0.02212  0.02398  0.00622 =
 0.00000  0.00274 -0.00000
AFIX 43
H18   2     0.47304  0.25000  0.21037  10.50000 -1.20000
AFIX 0
P1    6     0.46450  0.25000  0.81273  10.50000  0.01031  0.01116  0.00881 =
 0.00000  0.00138 -0.00000
S1    7     0.20715  0.25000  0.86728  10.50000  0.01118  0.02365  0.01395 =
 0.00000  0.00237 -0.00000

C1    1     0.81010  0.45834  0.48665  11.00000  0.01043  0.00604  0.01373 =
 -0.00137  0.00114 -0.00111
C2    1     0.81419  0.47244  0.63180  11.00000  0.00737  0.01160  0.01250 =
 0.00431 -0.00039 -0.00215
C3    1     0.75351  0.51530  0.67535  11.00000  0.01149  0.01215  0.00549 =
 0.00067  0.00153 -0.00183
C4    1     0.69107  0.54583  0.56677  11.00000  0.00810  0.00804  0.01527 =
 -0.00268  0.00228 -0.00113
C5    1     0.69214  0.53481  0.41919  11.00000  0.01045  0.00954  0.01069 =
 0.00408  0.00171 -0.00157
C6    1     0.74978  0.49093  0.38351  11.00000  0.00876  0.01070  0.00929 =
 -0.00163  0.00128 -0.00122
F1    3     0.88085  0.44267  0.73470  11.00000  0.02006  0.01095  0.01200 =
 0.00529  0.00059  0.00372
F2    3     0.62802  0.58761  0.60602  11.00000  0.01877  0.00825  0.01358 =
 -0.00309  0.00065  0.00535
F3    3     0.74820  0.47911  0.24016  11.00000  0.02505  0.01430  0.00813 =
 -0.00157 -0.00019  0.00422
I1    4     0.88689  0.39126  0.42547  11.00000  0.01347  0.00677  0.01474 =
 -0.00122  0.00017  0.00006
I2    4     0.75066  0.53265  0.89644  11.00000  0.01887  0.01822  0.00872 =
 -0.00174  0.00086  0.00262
I3    4     0.60960  0.58281  0.25866  11.00000  0.01646  0.01086  0.01103 =
 0.00290  0.00080  0.00320

C7    1     0.94495  0.27405  0.23308  11.00000  0.02213  0.01537  0.01365 =
 0.00166 -0.00375  0.00002
AFIX 43
H7    2     0.91780  0.28961  0.14569  11.00000 -1.20000
AFIX 0
C8    1     1.02475  0.27366  0.47464  11.00000  0.01643  0.01810  0.01080 =
 -0.00344  0.00019  0.00242
AFIX 43
H8    2     1.05528  0.28906  0.56176  11.00000 -1.20000
AFIX 0
N1    5     0.98279  0.29870  0.35490  11.00000  0.01832  0.01103  0.02111 =
 -0.00216  0.00241  0.00170
HKLF 4

END
Q1 1 0.84 0.6 0.34375 11 0.05 0.75
Q2 1 0.4 0.25 0.625 11 0.05 0.71
Q3 1 1.08 0.37 0.96875 11 0.05 0.67
Q4 1 0.92 0.54 0.96875 11 0.05 0.63

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0207 for 3634 Fo > 4sig(Fo) and 0.0243 for all 3982 data
  REM 232 parameters refined using 0 restraints
  REM Highest difference peak 0.7535, deepest hole -0.7457
  REM Mean Shift 0.0000, Max Shift 0.0001.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0243
  REM R1_gt = 0.0207
  REM wR_ref = 0.0486
  REM GOOF = 1.1528
  REM Shift_max = 0.0001
  REM Shift_mean = 0.0000
  REM Reflections_all = 3982
  REM Reflections_gt = 3634
  REM Parameters = 232
  REM Hole = -0.7457
  REM Peak = 0.7535
  REM Flack = n/a

  
;
_cod_data_source_file            d3cp04358d2.cif
_cod_data_source_block           3-comp
_cod_database_code               7247572
_chemical_oxdiff_formula         'C34 H19 F6 I6 N2 P S'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C7(H7), C8(H8)
;
_iucr_refine_fcf_details
;
data_n_tftib-tpss-py_acn_10172022_auto
_computing_structure_refinement   'olex2.refine 1.5 (Bourhis et al., 2015)'
_shelx_refln_list_code            4
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
  1  x,y,z
  2  -x,y+1/2,-z
  3  -x,-y,-z
  4  x,-y-1/2,z

_space_group_crystal_system       monoclinic
_space_group_IT_number            11
_space_group_name_H-M_alt         'P 1 21/m 1'
_space_group_name_Hall            '-P 2yb'
_symmetry_space_group_name_H-M    'P 1 21/m 1'
_symmetry_space_group_name_Hall   '-P 2yb'
_symmetry_Int_Tables_number       11
_cell_length_a                    7.2546(1)
_cell_length_b                    28.9120(4)
_cell_length_c                    9.1504(1)
_cell_angle_alpha                 90
_cell_angle_beta                  92.873(1)
_cell_angle_gamma                 90
_cell_volume                      1916.84(4)
loop_
  _refln_index_h
  _refln_index_k
  _refln_index_l
  _refln_F_squared_calc
  _refln_F_squared_meas
  _refln_F_squared_sigma
  _refln_F_squared_weight
  _refln_observed_status
-9 0 1 80.142 52.149 87.298 68.411 o
-9 1 1 1163.240 1021.640 115.166 36.268 o
-9 2 1 297.089 239.934 73.218 94.348 o
-9 3 1 2712.920 2754.640 181.513 13.884 o
-9 4 1 5013.930 4649.540 233.537 7.737 o
-8 0 1 895.708 996.917 194.089 13.588 o
-8 0 2 171.032 56.465 48.061 218.882 o
-8 0 3 8205.350 7633.290 387.408 2.872 o
-8 0 4 8040.740 8048.750 401.285 2.706 o
-8 0 5 2836.490 2779.220 244.429 8.087 o
-8 1 1 1214.570 1190.990 113.225 37.033 o
-8 1 2 638.273 547.345 82.153 72.162 o
-8 1 3 4779.610 4452.830 298.241 5.185 o
-8 1 4 4761.050 4299.410 209.581 9.395 o
-8 1 5 489.966 455.754 103.532 47.242 o
-8 2 1 283.199 190.555 77.534 84.746 o
-8 2 2 3096.960 2799.660 167.619 15.538 o
-8 2 3 45.209 106.331 56.673 161.228 o
-8 2 4 653.717 667.309 99.381 50.173 o
-8 2 5 4852.300 4803.600 341.360 4.049 o
-8 3 1 725.320 693.397 88.916 61.349 o
-8 3 2 491.936 341.414 76.747 84.110 o
-8 3 3 20742.200 20488.400 446.662 1.323 o
-8 3 4 4372.690 4386.470 212.688 9.347 o
-8 3 5 921.837 1061.190 141.759 24.886 o
-8 4 1 9129.400 9284.530 291.497 4.134 o
-8 4 2 1444.390 1302.240 121.857 31.751 o
-8 4 3 2501.360 2581.710 166.904 16.331 o
-8 4 4 167.923 142.280 58.391 149.213 o
-8 4 5 6180.360 6681.240 330.258 4.026 o
-8 5 1 398.415 538.409 80.394 76.992 o
-8 5 2 9090.950 8375.810 280.839 4.445 o
-8 5 3 3060.190 3010.720 179.309 13.818 o
-8 5 4 0.157 -47.905 52.210 192.358 o
-8 5 5 1206.310 1275.130 297.129 5.848 o
-8 6 1 8161.630 8303.480 281.078 4.641 o
-8 6 2 921.466 842.812 100.498 47.788 o
-8 6 3 7723.610 7731.480 408.728 2.656 o
-8 6 4 64.754 13.643 80.662 80.233 o
-8 6 5 18.721 33.304 74.149 95.126 o
-8 7 1 97.219 10.970 51.545 194.264 o
-8 7 2 10196.000 10119.000 343.645 3.106 o
-8 7 3 345.593 330.120 81.950 75.274 o
-8 7 4 11500.600 11179.300 370.420 2.621 o
-8 7 5 438.517 432.647 99.943 50.772 o
-8 8 1 27.148 13.216 60.994 140.438 o
-8 8 2 1913.460 1587.230 143.584 22.713 o
-8 8 3 1.707 -48.077 46.081 246.861 o
-8 8 4 3831.320 4187.040 234.001 8.215 o
-8 8 5 3467.550 3538.670 289.318 5.760 o
-8 9 1 10673.500 10837.900 359.550 2.829 o
-8 9 2 72.812 23.778 39.209 333.576 o
-8 9 3 167.729 98.068 59.775 142.995 o
-8 9 4 6613.410 6492.790 346.883 3.670 o
-8 9 5 560.980 620.676 115.622 37.844 o
-8 10 1 11926.800 11760.200 376.420 2.501 o
-8 10 2 479.642 342.792 127.624 31.541 o
-8 10 3 2302.280 2566.020 181.480 14.244 o
-8 10 4 7.292 -5.130 56.760 162.613 o
-8 11 1 12871.700 12297.300 388.069 2.304 o
-8 11 2 3933.710 3742.350 219.945 9.178 o
-8 11 3 10127.400 9905.080 355.850 2.975 o
-8 11 4 729.921 792.237 126.909 31.228 o
-8 12 1 5546.130 5626.150 269.456 5.871 o
-8 12 2 838.443 819.506 104.839 44.513 o
-8 12 3 4985.310 4920.110 256.370 6.612 o
-8 12 4 5818.460 6065.010 314.072 4.475 o
-8 13 1 2907.290 2830.860 194.297 12.184 o
-8 13 2 118.531 65.561 59.769 144.210 o
-8 13 3 3716.720 3955.630 323.917 4.624 o
-8 14 1 4044.120 3883.220 227.341 8.607 o
-8 14 2 885.412 997.412 125.868 31.298 o
-8 14 3 285.257 300.021 91.580 61.015 o
-8 15 1 5283.520 5659.450 275.721 5.708 o
-8 15 2 6189.380 6504.430 300.453 4.719 o
-8 15 3 243.321 117.669 77.046 86.356 o
-8 16 1 621.015 666.502 106.030 44.470 o
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6 11 1 27363.700 27090.400 476.693 0.928 o
6 11 2 3355.810 3285.530 148.814 18.139 o
6 11 3 6430.160 6364.750 216.491 7.666 o
6 11 4 2065.240 2111.530 133.216 25.158 o
6 11 5 38.152 137.252 61.519 136.957 o
6 11 6 880.221 945.805 93.543 54.436 o
6 11 7 10152.500 9942.810 314.511 3.523 o
6 12 0 396.334 376.569 80.166 78.012 o
6 12 1 23508.500 22928.700 381.522 1.329 o
6 12 2 2848.460 2874.350 140.362 21.048 o
6 12 3 4954.330 4622.170 209.480 9.219 o
6 12 4 7878.720 7797.280 253.409 5.491 o
6 12 5 934.461 851.379 91.972 56.096 o
6 12 6 3904.540 3981.520 198.799 10.809 o
6 12 7 3915.970 3885.960 204.806 10.313 o
6 13 0 8359.180 8376.400 368.333 3.069 o
6 13 1 5623.240 5705.210 229.625 7.506 o
6 13 2 129.402 116.001 64.923 122.080 o
6 13 3 4094.760 4298.120 204.023 10.168 o
6 13 4 170.452 169.423 50.869 194.197 o
6 13 5 1010.740 951.132 99.833 47.782 o
6 13 6 2477.790 2316.830 154.975 18.738 o
6 13 7 6552.500 6540.910 317.485 4.256 o
6 14 0 5219.400 4972.590 250.439 6.796 o
6 14 1 14787.600 14632.200 367.220 2.208 o
6 14 2 0.158 30.164 39.755 330.516 o
6 14 3 97.144 113.555 51.068 196.185 o
6 14 4 24709.100 25098.600 513.602 0.962 o
6 14 5 1120.520 1248.460 113.509 37.048 o
6 14 6 3324.460 3589.770 191.172 12.029 o
6 15 0 600.048 644.217 99.734 50.074 o
6 15 1 5287.220 5627.010 271.830 5.847 o
6 15 2 14157.400 14121.700 361.947 2.321 o
6 15 3 2.588 40.323 37.330 373.863 o
6 15 4 3516.870 3534.740 199.771 11.075 o
6 15 5 263.275 212.405 51.925 182.877 o
6 15 6 96.625 118.212 46.943 231.059 o
6 16 0 6551.060 6605.470 297.857 4.713 o
6 16 1 1828.200 1757.080 158.074 19.098 o
6 16 2 636.944 610.334 145.693 24.090 o
6 16 3 868.638 846.170 97.651 50.601 o
6 16 4 1313.720 1527.330 134.155 26.696 o
6 16 5 7717.760 7632.360 302.711 4.307 o
6 16 6 3676.840 3654.200 197.452 11.164 o
6 17 0 1684.260 1583.790 189.425 13.787 o
6 17 1 6933.460 6841.600 309.491 4.353 o
6 17 2 3038.210 2925.370 205.593 10.941 o
6 17 3 931.773 891.461 103.601 45.057 o
6 17 4 1220.790 1408.560 129.123 28.907 o
6 17 5 390.408 609.801 105.360 45.731 o
6 17 6 765.176 812.308 95.743 53.022 o
6 18 0 4578.310 4594.580 256.775 6.747 o
6 18 1 198.360 324.367 78.089 83.707 o
6 18 2 152.527 91.621 62.097 133.039 o
6 18 3 1370.440 1519.290 155.114 20.350 o
6 18 4 2012.170 1870.630 153.495 19.873 o
6 18 5 33828.600 34293.300 772.525 0.470 o
6 18 6 162.624 125.740 57.114 156.051 o
6 19 0 131.208 69.023 102.527 49.551 o
6 19 1 2857.630 2916.830 209.925 10.627 o
6 19 2 12959.300 12686.800 455.991 1.826 o
6 19 3 699.618 618.460 109.083 41.981 o
6 19 4 40.542 126.638 53.566 180.063 o
6 19 5 126.060 372.287 87.724 66.912 o
6 20 0 3826.260 3885.020 245.143 7.627 o
6 20 1 32.144 25.702 57.932 155.406 o
6 20 2 293.684 403.479 96.114 55.317 o
6 20 3 28.724 -32.920 60.926 140.828 o
6 20 4 1036.860 773.899 143.676 24.287 o
6 20 5 9486.760 9719.390 357.440 3.032 o
6 21 0 223.945 160.680 65.199 119.499 o
6 21 1 4601.150 4896.190 281.317 5.733 o
6 21 2 37499.800 37139.700 940.164 0.347 o
6 21 3 1674.100 1826.490 182.196 14.772 o
6 21 4 110.441 67.265 73.383 96.291 o
6 21 5 274.423 244.971 71.469 99.056 o
6 22 0 614.919 573.544 105.097 45.379 o
6 22 1 1760.030 1480.320 191.633 13.478 o
6 22 2 132.216 399.992 94.487 57.753 o
6 22 3 99.501 211.523 88.742 65.843 o
6 22 4 4024.460 4186.500 240.725 7.763 o
6 23 0 174.842 245.328 74.770 91.604 o
6 23 1 63.280 145.336 66.820 115.962 o
6 23 2 8366.790 8662.750 386.007 2.835 o
6 23 3 7130.130 7005.510 303.985 4.432 o
6 23 4 107.320 99.873 100.353 51.727 o
6 24 0 24.396 -11.798 71.611 102.058 o
6 24 1 1054.430 936.112 135.099 27.177 o
6 24 2 65.585 139.269 69.867 106.190 o
6 24 3 5.786 76.218 59.276 148.492 o
6 25 0 1503.970 1682.460 179.424 15.346 o
6 25 1 12356.700 12184.000 466.541 1.806 o
6 25 2 2608.160 2526.590 220.369 9.901 o
6 26 0 5412.180 5257.690 311.890 4.646 o
6 26 1 64.854 370.428 95.558 56.740 o
6 26 2 478.778 527.692 123.889 33.302 o
6 27 0 1124.260 1222.480 156.328 20.405 o
7 0 0 202.863 147.872 64.317 123.094 o
7 0 1 5918.340 5900.430 293.114 5.017 o
7 0 2 32142.000 32512.000 688.231 0.556 o
7 0 3 3065.260 3274.600 241.675 8.129 o
7 0 4 5068.980 5121.620 240.444 7.283 o
7 0 5 19052.700 18947.100 556.357 1.099 o
7 0 6 1591.780 1520.180 176.576 15.811 o
7 1 0 685.649 640.898 67.535 101.820 o
7 1 1 1670.930 1553.930 110.115 36.831 o
7 1 2 2835.920 2710.460 147.543 19.574 o
7 1 3 353.357 372.331 62.950 123.960 o
7 1 4 4110.540 4010.530 162.360 14.586 o
7 1 5 3046.280 2995.630 176.482 14.211 o
7 1 6 63.915 56.785 68.413 111.136 o
7 2 0 421.904 290.455 53.822 164.846 o
7 2 1 799.465 637.055 76.826 79.683 o
7 2 2 4995.710 4985.780 193.742 10.231 o
7 2 3 5690.230 5619.770 206.933 8.733 o
7 2 4 3042.340 2930.230 140.833 20.558 o
7 2 5 657.029 659.334 91.605 58.488 o
7 2 6 2180.930 1907.190 156.012 19.097 o
7 3 0 5238.560 5226.910 178.152 11.236 o
7 3 1 8701.480 8584.130 231.870 5.742 o
7 3 2 7460.950 7387.790 233.397 6.335 o
7 3 3 4.265 34.082 39.408 335.813 o
7 3 4 2656.740 2820.480 138.448 21.901 o
7 3 5 15281.200 15459.800 356.356 2.205 o
7 3 6 107.780 25.993 60.090 143.231 o
7 4 0 690.370 710.283 72.648 88.910 o
7 4 1 16154.500 16334.900 318.034 2.336 o
7 4 2 3.812 36.529 37.518 370.214 o
7 4 3 9192.910 9736.470 272.267 4.457 o
7 4 4 70.042 -40.504 36.919 376.845 o
7 4 5 5131.390 5449.580 216.596 8.477 o
7 4 6 2342.140 2269.800 169.805 16.124 o
7 5 0 11330.400 11554.700 298.752 3.444 o
7 5 1 748.232 802.470 78.600 76.189 o
7 5 2 243.715 203.107 46.634 224.759 o
7 5 3 257.709 214.144 46.505 224.928 o
7 5 4 994.054 926.622 87.156 61.146 o
7 5 5 2921.580 2652.750 147.701 19.457 o
7 5 6 5265.460 5197.270 227.172 7.876 o
7 6 0 216.215 248.514 58.571 146.214 o
7 6 1 11651.600 11534.700 268.848 3.815 o
7 6 2 1835.890 1957.280 116.347 32.442 o
7 6 3 71.945 159.451 50.556 200.153 o
7 6 4 143.146 144.707 46.902 228.661 o
7 6 5 5795.400 6154.450 216.777 7.993 o
7 6 6 5484.740 5190.770 253.326 6.563 o
7 7 0 16040.500 15796.900 354.147 2.140 o
7 7 1 246.961 151.248 50.238 196.367 o
7 7 2 11154.700 11106.700 325.819 3.152 o
7 7 3 479.594 492.634 79.456 78.275 o
7 7 4 16742.200 16687.200 422.548 1.695 o
7 7 5 3.546 9.888 51.531 197.220 o
7 7 6 4470.130 4861.230 222.379 8.552 o
7 8 0 1.499 13.796 29.704 592.074 o
7 8 1 190.583 133.723 56.086 160.883 o
7 8 2 3291.050 3478.820 153.979 17.166 o
7 8 3 11278.000 11385.800 308.477 3.336 o
7 8 4 2117.300 2317.720 135.328 24.207 o
7 8 5 9.952 -10.047 35.604 412.363 o
7 8 6 3.149 36.539 51.097 200.186 o
7 9 0 304.932 217.291 70.175 102.425 o
7 9 1 2761.510 2527.690 147.416 19.844 o
7 9 2 10758.300 11041.300 301.595 3.536 o
7 9 3 2234.330 2243.610 143.313 21.831 o
7 9 4 15392.600 15558.700 336.420 2.325 o
7 9 5 1422.080 1474.630 122.511 31.302 o
7 9 6 292.585 333.561 82.992 73.768 o
7 10 0 168.301 195.569 60.010 140.992 o
7 10 1 9724.300 10383.200 323.821 3.416 o
7 10 2 1154.830 1255.400 119.386 33.694 o
7 10 3 2891.300 2802.170 204.770 11.120 o
7 10 4 707.338 792.618 90.338 59.400 o
7 10 5 4552.450 4667.120 214.275 9.083 o
7 10 6 1656.240 1523.840 141.360 23.775 o
7 11 0 2596.510 2564.430 166.173 16.373 o
7 11 1 11411.600 11547.600 344.612 2.877 o
7 11 2 432.906 479.382 90.304 61.650 o
7 11 3 482.301 447.123 100.150 50.407 o
7 11 4 2582.420 2528.610 154.497 18.580 o
7 11 5 11285.800 11588.900 335.509 2.990 o
7 12 0 861.770 801.826 103.535 45.514 o
7 12 1 6099.320 6080.710 253.150 6.263 o
7 12 2 2128.880 1956.050 173.133 15.866 o
7 12 3 2346.480 2438.090 191.494 12.943 o
7 12 4 3392.770 3365.140 198.932 11.273 o
7 12 5 2668.850 2560.150 165.453 16.427 o
7 13 0 811.817 705.296 97.364 51.424 o
7 13 1 723.596 793.611 98.824 50.194 o
7 13 2 1734.230 1596.300 161.506 18.522 o
7 13 3 243.050 379.754 94.629 57.242 o
7 13 4 377.189 202.472 103.567 47.853 o
7 13 5 5698.490 6164.670 251.545 6.431 o
7 14 0 10.725 138.282 60.231 143.255 o
7 14 1 276.447 187.889 72.386 96.900 o
7 14 2 19610.400 19896.400 487.773 1.256 o
7 14 3 1678.270 1793.000 153.906 20.190 o
7 14 4 8589.500 8847.360 339.342 3.431 o
7 14 5 1.770 -2.692 58.852 151.362 o
7 15 0 23197.100 22790.800 505.840 1.050 o
7 15 1 1260.350 1321.800 133.523 27.181 o
7 15 2 3433.590 3504.810 218.047 9.578 o
7 15 3 1193.920 960.837 115.739 35.938 o
7 15 4 151.063 13.795 60.092 142.575 o
7 15 5 89.394 82.835 88.879 65.924 o
7 16 0 15.664 132.712 79.795 81.922 o
7 16 1 19.432 43.757 61.253 139.144 o
7 16 2 4908.420 4956.080 282.818 5.616 o
7 16 3 7194.950 7618.270 354.116 3.427 o
7 16 4 393.467 290.131 81.274 76.300 o
7 17 0 3396.210 3327.420 207.351 10.508 o
7 17 1 9367.160 9342.210 510.881 1.723 o
7 17 2 511.777 639.042 115.400 38.064 o
7 17 3 752.749 1044.460 143.858 24.381 o
7 17 4 434.278 508.912 134.334 28.487 o
7 18 0 1551.960 1767.330 179.086 15.347 o
7 18 1 556.532 452.451 100.408 49.908 o
7 18 2 21.594 -141.327 85.563 71.540 o
7 18 3 40062.700 40562.700 832.649 0.370 o
7 18 4 3525.420 3605.110 257.505 7.100 o
7 19 0 7204.670 7266.280 349.468 3.520 o
7 19 1 583.543 631.606 113.311 39.285 o
7 19 2 0.421 26.821 90.204 64.400 o
7 19 3 328.235 783.795 134.137 28.537 o
7 20 0 128.823 356.099 93.446 59.113 o
7 20 1 522.654 449.989 101.576 48.922 o
7 20 2 131.085 145.256 61.059 137.412 o
7 20 3 6589.570 7154.860 363.861 3.356 o
7 21 0 44233.000 45482.500 887.037 0.313 o
7 21 1 79.157 111.647 61.212 137.867 o
7 21 2 1386.780 1261.300 166.215 17.957 o
7 22 0 633.359 940.254 143.773 24.575 o
7 22 1 97.938 5.601 79.787 81.837 o
8 0 0 39231.800 39333.500 915.290 0.343 o
8 0 1 288.823 231.653 93.281 58.974 o
8 0 2 7.979 5.319 60.452 143.319 o
8 0 3 9086.820 8859.780 402.723 2.588 o
8 0 4 1203.310 932.146 183.141 15.098 o
8 1 0 626.321 809.272 98.479 50.877 o
8 1 1 682.874 689.040 88.013 62.783 o
8 1 2 173.086 83.393 49.207 208.542 o
8 1 3 8027.890 8209.670 301.378 4.233 o
8 1 4 91.853 44.777 70.825 103.558 o
8 2 0 9400.600 9702.090 296.044 3.964 o
8 2 1 7723.650 7999.740 269.898 5.048 o
8 2 2 31.752 36.613 44.788 258.800 o
8 2 3 1682.490 1859.160 150.443 21.001 o
8 2 4 507.943 339.239 91.579 59.992 o
8 3 0 12485.500 12030.000 330.920 2.872 o
8 3 1 896.496 956.224 110.158 40.222 o
8 3 2 2519.850 2778.680 163.910 16.733 o
8 3 3 16426.500 16985.600 398.034 1.823 o
8 3 4 269.179 200.690 67.968 109.454 o
8 4 0 2081.590 2266.930 146.576 21.202 o
8 4 1 3864.650 3665.310 184.343 12.351 o
8 4 2 2318.660 2474.420 199.677 12.000 o
8 4 3 2725.360 3008.160 171.834 15.145 o
8 4 4 3276.590 3322.610 206.238 10.667 o
8 5 0 58.623 56.501 57.051 159.362 o
8 5 1 20.421 44.618 55.518 169.183 o
8 5 2 2231.750 2207.350 149.592 20.305 o
8 5 3 5892.560 6152.390 272.522 5.623 o
8 5 4 4521.570 4308.030 212.579 9.301 o
8 6 0 2261.750 2298.000 150.484 20.000 o
8 6 1 1860.750 1943.900 138.986 23.867 o
8 6 2 640.784 891.188 113.132 38.981 o
8 6 3 2706.680 2660.240 183.398 13.673 o
8 6 4 8507.320 8670.210 328.334 3.628 o
8 7 0 2025.370 2187.670 151.010 20.248 o
8 7 1 6535.760 6636.730 253.695 6.034 o
8 7 2 5163.890 5311.560 255.072 6.564 o
8 7 3 1471.900 1627.860 144.606 22.987 o
8 7 4 6575.040 6463.440 283.535 5.104 o
8 8 0 86.939 138.453 58.430 150.679 o
8 8 1 11679.800 11943.100 337.809 2.898 o
8 8 2 4305.280 4373.300 232.858 8.083 o
8 8 3 37.076 18.910 55.990 166.278 o
8 8 4 6.424 -62.594 56.487 164.202 o
8 9 0 4249.440 4455.900 232.329 8.119 o
8 9 1 7173.160 6948.250 288.083 4.812 o
8 9 2 13966.600 14563.500 474.812 1.636 o
8 9 3 20.576 26.112 60.479 142.831 o
8 9 4 115.883 54.698 70.993 102.813 o
8 10 0 5480.450 5453.800 257.522 6.357 o
8 10 1 4989.810 4801.970 280.008 5.712 o
8 10 2 1258.160 1458.420 159.276 19.488 o
8 10 3 2286.410 2113.290 194.044 12.754 o
8 11 0 431.410 611.233 100.368 50.097 o
8 11 1 5130.100 4498.270 267.677 6.168 o
8 11 2 345.993 482.100 101.231 49.730 o
8 11 3 2361.650 2419.330 204.203 11.511 o
8 12 0 6.043 59.536 51.852 194.000 o
8 12 1 41.189 -33.120 90.835 63.424 o
8 12 2 6590.670 6799.340 337.820 3.821 o
8 12 3 23.902 84.704 75.073 92.596 o
8 13 0 861.017 857.116 114.140 37.852 o
8 13 1 101.596 76.493 89.237 65.366 o
8 13 2 0.279 37.776 65.613 121.585 o
8 14 0 3670.620 3821.290 224.282 8.967 o
8 14 1 1775.520 1846.400 182.120 14.719 o
8 14 2 7214.890 7849.300 369.406 3.184 o
8 15 0 472.730 534.034 107.229 44.089 o
8 15 1 325.601 322.979 91.091 61.443 o
8 15 2 2582.020 2524.060 217.234 10.174 o
8 16 0 5190.160 5634.710 320.769 4.430 o
8 16 1 5638.800 6085.450 328.689 4.164 o
9 0 0 81.042 26.915 55.163 170.149 o
9 1 0 95.502 -21.840 58.907 149.423 o
9 2 0 254.947 240.798 71.771 98.466 o
9 3 0 105.070 106.938 79.199 82.713 o
9 4 0 609.710 599.311 106.164 44.489 o
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.175
_oxdiff_exptl_absorpt_empirical_full_min 0.853
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,-y,-z
4 x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C9 C 0.5919(4) 0.30008(11) 0.8830(3) 0.0109(7) Uani 1.000000 1 . . .
C10 C 0.5173(5) 0.32809(11) 0.9893(3) 0.0129(7) Uani 1.000000 1 . . .
H10 H 0.4008(5) 0.32158(11) 1.0219(3) 0.0155(8) Uiso 1.000000 1 R . .
C11 C 0.6165(5) 0.36578(11) 1.0468(3) 0.0162(7) Uani 1.000000 1 . . .
H11 H 0.5660(5) 0.38426(11) 1.1178(3) 0.0194(9) Uiso 1.000000 1 R . .
C12 C 0.7893(5) 0.37571(12) 0.9987(4) 0.0168(7) Uani 1.000000 1 . . .
H12 H 0.8555(5) 0.40076(12) 1.0377(4) 0.0202(9) Uiso 1.000000 1 R . .
C13 C 0.8644(5) 0.34839(12) 0.8925(4) 0.0175(8) Uani 1.000000 1 . . .
H13 H 0.9803(5) 0.35537(12) 0.8595(4) 0.0209(9) Uiso 1.000000 1 R . .
C14 C 0.7670(5) 0.31053(11) 0.8347(3) 0.0140(7) Uani 1.000000 1 . . .
H14 H 0.8184(5) 0.29217(11) 0.7640(3) 0.0168(8) Uiso 1.000000 1 R . .
C15 C 0.4910(6) 0.25 0.6162(5) 0.0123(10) Uani 1.000000 2 S T P
C16 C 0.4878(5) 0.20837(11) 0.5397(3) 0.0145(7) Uani 1.000000 1 . . .
H16 H 0.4891(5) 0.18045(11) 0.5903(3) 0.0174(9) Uiso 1.000000 1 R . .
C17 C 0.4828(5) 0.20857(12) 0.3880(3) 0.0177(8) Uani 1.000000 1 . . .
H17 H 0.4821(5) 0.18074(12) 0.3370(3) 0.0213(9) Uiso 1.000000 1 R . .
C18 C 0.4786(7) 0.25 0.3121(5) 0.0174(11) Uani 1.000000 2 S T P
H18 H 0.4730(7) 0.25000000000000006 0.2104(5) 0.0209(13) Uiso 1.000000 2 RS T P
P1 P 0.46450(16) 0.25 0.81273(12) 0.0101(2) Uani 1.000000 2 S T P
S1 S 0.20715(16) 0.25 0.86728(13) 0.0162(3) Uani 1.000000 2 S T P
C1 C 0.8101(4) 0.45834(11) 0.4867(3) 0.0100(6) Uani 1.000000 1 . . .
C2 C 0.8142(4) 0.47244(11) 0.6318(3) 0.0105(7) Uani 1.000000 1 . . .
C3 C 0.7535(4) 0.51530(11) 0.6754(3) 0.0097(7) Uani 1.000000 1 . . .
C4 C 0.6911(4) 0.54583(11) 0.5668(3) 0.0104(7) Uani 1.000000 1 . . .
C5 C 0.6921(4) 0.53481(11) 0.4192(3) 0.0102(7) Uani 1.000000 1 . . .
C6 C 0.7498(4) 0.49093(11) 0.3835(3) 0.0096(6) Uani 1.000000 1 . . .
F1 F 0.8808(3) 0.44267(6) 0.73470(18) 0.0143(4) Uani 1.000000 1 . . .
F2 F 0.6280(2) 0.58761(6) 0.60602(19) 0.0135(4) Uani 1.000000 1 . . .
F3 F 0.7482(3) 0.47911(6) 0.24016(18) 0.0159(4) Uani 1.000000 1 . . .
I1 I 0.88689(3) 0.391255(7) 0.42547(2) 0.01168(6) Uani 1.000000 1 . . .
I2 I 0.75066(3) 0.532651(8) 0.89644(2) 0.01527(6) Uani 1.000000 1 . . .
I3 I 0.60960(3) 0.582812(7) 0.25866(2) 0.01278(6) Uani 1.000000 1 . . .
C7 C 0.9450(5) 0.27405(12) 0.2331(4) 0.0172(7) Uani 1.000000 1 . . .
H7 H 0.9178(5) 0.28961(12) 0.1457(4) 0.0206(9) Uiso 1.000000 1 R . .
C8 C 1.0248(4) 0.27366(11) 0.4746(3) 0.0151(7) Uani 1.000000 1 . . .
H8 H 1.0553(4) 0.28906(11) 0.5618(3) 0.0182(9) Uiso 1.000000 1 R . .
N1 N 0.9828(4) 0.29870(10) 0.3549(3) 0.0168(6) Uani 1.000000 1 . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C9 0.0124(16) 0.0126(16) 0.0072(15) 0.0005(14) -0.0030(12) 0.0029(13)
C10 0.0158(17) 0.0125(17) 0.0106(16) 0.0050(14) 0.0014(13) 0.0028(13)
C11 0.029(2) 0.0098(16) 0.0097(16) 0.0039(15) -0.0022(14) 0.0003(13)
C12 0.0234(19) 0.0107(17) 0.0155(17) -0.0026(15) -0.0082(14) 0.0023(14)
C13 0.0159(18) 0.0145(18) 0.0215(18) -0.0036(15) -0.0033(14) 0.0031(15)
C14 0.0153(17) 0.0140(17) 0.0126(16) 0.0041(14) 0.0011(13) 0.0017(14)
C15 0.010(2) 0.016(2) 0.011(2) -0.000000 0.0027(18) 0.000000
C16 0.0202(18) 0.0119(17) 0.0115(16) 0.0022(15) 0.0012(13) 0.0011(13)
C17 0.025(2) 0.0151(18) 0.0134(17) -0.0006(16) 0.0028(14) -0.0056(14)
C18 0.022(3) 0.024(3) 0.006(2) -0.000000 0.0027(19) 0.000000
P1 0.0103(6) 0.0112(6) 0.0088(6) -0.000000 0.0014(4) 0.000000
S1 0.0112(6) 0.0237(7) 0.0140(6) -0.000000 0.0024(5) 0.000000
C1 0.0104(16) 0.0060(15) 0.0137(16) -0.0011(13) 0.0011(13) -0.0014(13)
C2 0.0074(15) 0.0116(16) 0.0125(16) -0.0022(13) -0.0004(12) 0.0043(13)
C3 0.0115(16) 0.0122(16) 0.0055(15) -0.0018(13) 0.0015(12) 0.0007(13)
C4 0.0081(16) 0.0080(15) 0.0153(17) -0.0011(13) 0.0023(13) -0.0027(13)
C5 0.0104(16) 0.0095(16) 0.0107(16) -0.0016(13) 0.0017(12) 0.0041(13)
C6 0.0088(16) 0.0107(16) 0.0093(15) -0.0012(13) 0.0013(12) -0.0016(13)
F1 0.0201(10) 0.0109(10) 0.0120(9) 0.0037(8) 0.0006(8) 0.0053(8)
F2 0.0188(10) 0.0083(9) 0.0136(9) 0.0053(8) 0.0007(8) -0.0031(8)
F3 0.0251(11) 0.0143(10) 0.0081(9) 0.0042(9) -0.0002(8) -0.0016(8)
I1 0.01347(11) 0.00677(11) 0.01474(12) 0.00006(8) 0.00017(8) -0.00122(8)
I2 0.01887(12) 0.01822(12) 0.00872(11) 0.00262(9) 0.00086(8) -0.00174(9)
I3 0.01646(12) 0.01086(11) 0.01103(11) 0.00320(9) 0.00080(8) 0.00290(8)
C7 0.0221(18) 0.0154(18) 0.0137(16) 0.0000(15) -0.0038(14) 0.0017(14)
C8 0.0164(17) 0.0181(18) 0.0108(16) 0.0024(15) 0.0002(13) -0.0034(14)
N1 0.0183(16) 0.0110(14) 0.0211(15) 0.0017(12) 0.0024(12) -0.0022(12)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
I -0.41187 1.83264 20.14720 18.99490 7.51380 2.27350 4.34700 0.38140 27.76600
66.87760 4.07120 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_diffrn_refln_index_h
_diffrn_refln_index_k
_diffrn_refln_index_l
_diffrn_refln_intensity_net
_diffrn_refln_intensity_u
_diffrn_refln_scale_group_code
0 0 -1 52785.3 1052.31 10
0 0 1 53314.1 1259.62 1
0 0 1 53933.5 1179.68 6
0 0 -1 53711.6 1085.09 3
0 0 2 418.972 157.141 10
0 0 -2 550.721 177.07 10
0 0 -2 524.507 181.155 9
0 0 2 485.788 169.879 6
0 0 -2 545.15 201.694 6
0 0 2 620.656 188.786 3
0 0 -2 650.43 197.168 3
0 0 3 17047.1 1071.72 3
0 0 -3 19926.7 1135.85 10
0 0 3 16605.5 1042.77 10
0 0 -3 17000.7 1126.79 9
0 0 3 18063 1281.09 1
0 0 3 18269 642.949 4
0 0 3 17593.6 1160.59 6
0 0 -3 17417.5 1194.82 6
0 0 -4 18075.1 1359.89 9
0 0 4 18306.6 725.295 4
0 0 4 16701.5 1250.35 3
0 0 -4 15914.5 1175.31 10
0 0 5 5933.98 608.61 8
0 0 -5 4831.17 822.174 9
0 0 5 5301.59 425.843 4
0 0 5 3181.64 635.242 7
0 0 5 4412.43 754.687 3
0 0 -5 5069.1 767.574 10
0 0 -6 552621 8597.86 10
0 0 -6 581856 9557.41 9
0 0 6 527251 6158.27 8
0 0 6 519043 4254.03 4
0 0 6 551746 8745.86 7
0 0 6 552726 8843.08 3
0 0 6 555182 3556.88 5
0 0 -7 105626 4416.74 9
0 0 7 99907.7 2888.64 8
0 0 7 104236 1845.33 4
0 0 7 108442 4255.16 7
0 0 -7 102488 4073.77 10
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0 0 -8 65781.2 3562.77 10
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8 11 3 13091.9 2172.23 8
8 12 -4 27045.9 2970.09 8
-8 12 4 30676.9 3017.61 6
-8 -12 4 34500.8 3641.66 2
8 -12 -4 31979.1 3296.4 5
8 12 -3 25438.7 2878.92 8
8 -12 -3 24405.7 2883.53 5
-8 12 3 25322.5 2757.4 6
-8 12 3 22703.5 2875.26 2
-8 -12 3 27573.5 3282.23 2
8 12 -2 3744.82 1288.61 8
8 -12 -2 6140.66 1449.53 5
-8 12 2 4557.53 1192.02 6
-8 12 2 3832.46 1160.57 2
-8 -12 2 2493.7 1009.52 2
8 12 -1 28592.8 3044.4 8
8 -12 -1 26487 3049.66 5
-8 12 1 30240.2 3028.89 6
-8 -12 1 27549.4 3222.75 2
-8 12 1 29926.1 3015.48 2
8 12 0 218.602 409.991 8
-8 -12 0 758.752 809.092 2
-8 12 0 917.482 615.296 2
-8 12 0 240.434 614.941 6
8 -12 0 -696.554 798.445 5
8 12 1 -132.307 597.628 8
-8 12 -1 1469.32 834.68 6
8 -12 1 -643.681 694.014 5
-8 -12 -1 -1225.37 789.08 2
8 -12 2 31930.9 3319.92 5
-8 12 -2 36492.3 3491.38 6
8 12 2 35944.1 3436.42 8
-8 -12 -2 34024.9 3531.64 2
-8 12 -3 894.574 967.099 6
8 -12 3 -90.0681 724.263 5
-8 -12 -3 613.439 611.394 2
8 12 3 379.928 918.376 8
8 -13 -3 16588.8 2479.06 5
-8 13 3 22336 2649.54 6
8 13 -3 18006.4 2497.21 8
-8 -13 3 23692 3076.36 2
8 13 -2 1131.78 849.564 8
-8 13 2 1122.41 608.076 2
-8 -13 2 -753.187 580.594 2
8 -13 -2 414.742 597.066 5
-8 13 2 43.1948 583.588 6
8 13 -1 12923.7 2073.38 8
-8 -13 1 16291.6 2501.59 2
-8 13 1 14885 2120.85 2
-8 13 1 15259.5 2274.35 6
8 -13 -1 12818.3 2168.9 5
8 13 0 3698.55 1177.71 8
-8 -13 0 5884.49 1626.05 2
-8 13 0 3758.63 1140.63 2
-8 13 0 5025.28 1378.86 6
8 -13 0 3664.25 1331.84 5
8 13 1 1317.93 965.98 8
-8 -13 -1 -989.655 874.48 2
-8 13 -1 274.824 613.045 6
8 -13 1 1116.9 904.755 5
8 13 2 -133.31 568.936 8
-8 -13 -2 555.152 701.702 2
-8 13 -2 909.25 882.862 6
8 -13 2 -281.434 626.634 5
8 14 -3 972.484 835.216 8
-8 -14 3 2656.8 1212.86 2
8 -14 -3 1867.75 915.596 5
-8 14 3 968.686 881.163 6
8 14 -2 6048.95 1433.52 8
-8 -14 2 4974.57 1450.87 2
-8 14 2 5984.82 1502.11 2
-8 14 2 3833.75 1296.27 6
8 -14 -2 4013.46 1521.39 5
8 14 -1 17944.7 2441.86 8
-8 -14 1 22918.3 2986.17 2
-8 14 1 18422.7 2368.3 2
-8 14 1 20906.3 2622.63 6
8 -14 -1 19243.7 2654 5
8 14 0 20284.8 2604.47 8
-8 -14 0 18164.1 2640.08 2
-8 14 0 19025.3 2328.49 2
-8 14 0 20224.6 2590.22 6
8 -14 0 19547.2 2657.51 5
8 14 1 7257.23 1588.17 8
-8 14 -1 8916.21 1834.51 6
8 -14 1 10642.7 2043.81 5
-8 -14 -1 11111.5 2091.16 2
8 14 2 42790.5 3796.93 8
8 -14 2 39626.4 3826.61 5
-8 14 -2 41661.1 3842.1 6
-8 -14 -2 35583 3604.8 2
8 15 -3 1022.6 820.068 8
8 -15 -3 110.091 522.438 5
-8 -15 3 962.894 863.84 2
8 15 -2 34673.3 3493.74 8
-8 15 2 34083.8 3354.81 6
-8 -15 2 28230.1 3369.59 2
-8 15 2 35815.9 3559.17 2
8 -15 -2 32227 3351.37 5
8 15 -1 32512.5 3328.71 8
8 -15 -1 25611.7 3078.83 5
-8 15 1 29107.3 3100.39 6
-8 -15 1 31198.9 3432.59 2
-8 15 1 25927.3 2860.81 2
8 15 0 3910.4 1268.64 8
-8 -15 0 2643.18 1107.19 2
-8 15 0 2542.57 1059.07 6
8 -15 0 2003.07 988.997 5
8 15 1 3035.6 1176.36 8
-8 -15 -1 2181.59 1072.27 2
-8 15 -1 439.806 706.198 6
8 -15 1 1670.19 977.74 5
8 15 2 12739.6 2130.4 8
-8 -15 -2 14934 2414.36 2
8 -15 2 10709.4 2066.16 5
-8 15 -2 13023.9 2292.03 6
8 16 -2 650.785 830.438 8
-8 -16 2 119.92 404.49 2
-8 16 2 1189.68 648.088 6
8 -16 -2 -9.64651 1074.26 5
8 16 -1 4286.96 1271.69 8
-8 16 1 2707.71 1252.07 6
8 -16 -1 3025.54 1213.36 5
-8 -16 1 3923.59 1371.49 2
-8 16 1 3071.31 1020.54 2
8 -16 0 25210.1 3056.9 5
-8 16 0 26647.8 3052.05 6
-8 -16 0 33853.1 3587.59 2
8 16 0 29326.5 3197.86 8
8 -16 1 33061.5 3553.3 5
-8 16 -1 26490.4 3047.6 6
-8 -16 -1 32319.4 3577.43 2
8 16 1 32399.4 3303.44 8
-9 0 1 -108.884 811.333 2
9 0 -1 346.143 709.177 5
9 0 -1 545.486 803.655 8
-9 0 0 -3.08033 278.019 2
9 0 0 -152.151 591.783 5
9 0 0 899.95 768.14 8
-9 1 1 6649.42 1765.41 2
-9 -1 1 5046.6 1428.38 2
9 -1 -1 4705.74 1558.11 5
9 1 -1 3645.75 1257.28 5
9 1 -1 4728.44 1321.93 8
9 -1 -1 6297.35 1447.45 8
-9 1 0 -436.069 805.269 2
-9 -1 0 -1205.09 872.502 2
9 -1 0 -630.013 637.504 5
9 1 0 1310.59 950.065 5
9 -1 0 550.908 673.015 8
9 1 0 -116.112 497.019 8
-9 2 1 2694.71 1213.69 2
-9 -2 1 1163.28 994.217 2
9 -2 -1 822.126 815.754 5
9 2 -1 992.62 789.714 5
9 2 -1 299.859 815.076 8
9 -2 -1 2029.46 1062.71 8
-9 2 0 1151.54 999.806 2
-9 -2 0 -97.7171 710.295 2
9 2 0 2114.29 1002.32 5
9 -2 0 1538.37 1013.02 5
9 -2 0 1445.17 803.465 8
9 2 0 1706.74 1010.83 8
-9 3 1 14490 2353 2
-9 -3 1 16918 2560.97 2
9 3 -1 12957.5 2195.55 5
9 -3 -1 13223 2249.66 5
9 -3 -1 10670.8 1990.76 8
9 3 -1 15936 2363.51 8
-9 3 0 -465.094 676.205 2
-9 -3 0 -466.284 655.373 2
9 -3 0 1633.26 977.782 5
9 3 0 1706.28 905.224 5
9 -3 0 1480.16 1001.71 8
9 3 0 337.859 704.179 8
9 4 -1 24674.1 3033.17 5
9 -4 -1 22899.2 2934.34 5
-9 -4 1 24315.5 3013.2 2
-9 4 1 26707.6 3073.93 2
9 -4 -1 22358.7 2778.51 8
9 4 -1 21297.5 2710.34 8
9 4 0 5091.26 1541.85 8
9 4 0 3550.76 1188.29 5
9 -4 0 1193.04 996.541 5
-9 4 0 2928.31 1262.62 2
-9 -4 0 3166.53 1235.09 2
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 21 -11 0.1110
-1 -41 0 0.0579
1 -35 -7 0.0531
6 14 -10 0.1125
-1 15 -12 0.0971
-8 7 -6 0.1088
-10 -1 -1 0.0984
1 -15 12 0.0874
10 2 -1 0.0892
-3 -22 10 0.0971
1 41 0 0.0581
-4 -17 -10 0.0909
-6 33 0 0.0881
-7 13 9 0.1382
1 -14 -12 0.0835
0 22 11 0.1168
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C9 C10 119.0(3) . . ?
P1 C9 C10 120.0(2) 4_565 . ?
P1 C9 C14 120.9(2) 4_565 . ?
H10 C10 C9 119.81(19) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.81(19) . . ?
H11 C11 C10 119.93(19) . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9(2) . . ?
H12 C12 C11 120.0(2) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0(2) . . ?
H13 C13 C12 119.8(2) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8(2) . . ?
C13 C14 C9 120.1(3) . . ?
H14 C14 C9 119.96(19) . . ?
H14 C14 C13 120.0(2) . . ?
C16 C15 C16 119.7(4) 4_565 . ?
P1 C15 C16 119.8(2) . 4_565 ?
P1 C15 C16 119.8(2) . . ?
H16 C16 C15 120.0(2) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.0(2) . . ?
H17 C17 C16 119.9(2) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9(2) . . ?
C17 C18 C17 119.9(4) 4_565 . ?
H18 C18 C17 120.1(2) . 4_565 ?
H18 C18 C17 120.1(2) . . ?
C9 P1 C9 105.6(2) . 4_565 ?
C15 P1 C9 105.83(13) . 4_565 ?
C15 P1 C9 105.83(13) . . ?
S1 P1 C9 112.61(11) . 4_565 ?
S1 P1 C9 112.61(11) . . ?
S1 P1 C15 113.70(16) . . ?
C6 C1 C2 116.2(3) . . ?
I1 C1 C2 122.2(2) . . ?
I1 C1 C6 121.6(2) . . ?
C3 C2 C1 123.2(3) . . ?
F1 C2 C1 118.1(3) . . ?
F1 C2 C3 118.7(3) . . ?
C4 C3 C2 117.5(3) . . ?
I2 C3 C2 121.0(2) . . ?
I2 C3 C4 121.5(2) . . ?
C5 C4 C3 122.2(3) . . ?
F2 C4 C3 118.8(3) . . ?
F2 C4 C5 118.9(3) . . ?
C6 C5 C4 117.2(3) . . ?
I3 C5 C4 121.1(2) . . ?
I3 C5 C6 121.6(2) . . ?
C5 C6 C1 123.5(3) . . ?
F3 C6 C1 118.3(3) . . ?
F3 C6 C5 118.2(3) . . ?
N1 C7 H7 118.93(19) . . ?
N1 C8 H8 118.59(19) . . ?
C8 N1 C7 115.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9 C10 1.395(4) . ?
C9 C14 1.398(4) . ?
C9 P1 1.818(3) 4_565 ?
C10 H10 0.9300 . ?
C10 C11 1.394(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(4) . ?
C15 C16 1.392(4) 4_565 ?
C15 P1 1.818(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9300 . ?
P1 S1 1.9566(17) . ?
C1 C2 1.388(4) . ?
C1 C6 1.389(4) . ?
C1 I1 2.102(3) . ?
C2 C3 1.381(4) . ?
C2 F1 1.347(3) . ?
C3 C4 1.388(4) . ?
C3 I2 2.085(3) . ?
C4 C5 1.388(4) . ?
C4 F2 1.347(3) . ?
C5 C6 1.380(4) . ?
C5 I3 2.087(3) . ?
C6 F3 1.355(3) . ?
C7 C7 1.391(7) 4_565 ?
C7 H7 0.9300 . ?
C7 N1 1.340(4) . ?
C8 C8 1.368(7) 4_565 ?
C8 H8 0.9300 . ?
C8 N1 1.336(4) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C10 C11 C12 0.1(4) . . . . ?
C9 C14 C13 C12 0.5(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C15 C16 C17 C18 -0.8(5) 4_565 . . . ?
C16 C17 C18 C17 1.1(2) . . . 4_565 ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C1 C2 C3 I2 176.6(2) . . . . ?
C1 C6 C5 C4 -1.7(4) . . . . ?
C1 C6 C5 I3 178.4(2) . . . . ?
C2 C3 C4 C5 -1.4(4) . . . . ?
C2 C3 C4 F2 178.9(3) . . . . ?
C3 C4 C5 C6 3.2(4) . . . . ?
C3 C4 C5 I3 -176.9(2) . . . . ?
C4 C5 C6 F3 178.6(3) . . . . ?
C7 C7 N1 C8 1.6(2) 4_565 . . . ?
C7 N1 C8 C8 -1.6(3) . . . 4_565 ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.7761 20.7436 -10.7022 -0.1240 0.0954 0.9877
-0.6897 -40.6438 0.4832 0.7214 -0.5534 -0.4164
1.0356 -34.8722 -6.6044 0.7829 -0.6004 0.1632
5.8120 13.5485 -10.0671 -0.1896 -0.2476 0.9501
-1.0344 14.7343 -11.8776 0.2314 0.3013 0.9250
-8.4243 6.7617 -6.4553 0.5791 0.7550 0.3075
-10.1669 -0.6686 -0.7516 0.5971 0.7787 -0.1923
1.2818 -14.6419 11.8352 -0.2451 -0.3191 -0.9155
10.2107 2.3909 -0.6159 -0.5799 -0.7563 0.3029
-2.7375 -22.0485 10.4479 0.1535 -0.1178 -0.9811
0.5605 40.6971 0.0800 -0.7356 0.5641 0.3751
-4.1025 -16.7016 -10.2934 0.8849 0.0698 0.4605
-5.9935 32.9710 -0.2757 -0.2295 0.9572 0.1764
-6.8868 13.3460 8.9769 -0.1759 0.7326 -0.6575
0.7165 -14.1440 -12.0935 0.6411 -0.2656 0.7201
0.0418 21.6428 10.9126 -0.7694 0.3189 -0.5534