#------------------------------------------------------------------------------
#$Date: 2024-02-21 04:19:53 +0100 (Wed, 21 Feb 2024) $
#$Revision: 289909 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023041.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_2023041
loop_
_publ_author_name
'Alaboosh, Jamal M. H.'
'Hill, Steven P.'
'Kariuki, Benson M.'
'Redman, James E.'
_publ_section_title
;
 Crystal structures of sulfonamide protected bicyclic guanidines:
 (S)-8-{[(tert-butyldimethylsilyl)oxy]methyl}-1-[(2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl]-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidin-1-ium
 trifluoromethanesulfonate and
 (S)-8-(iodomethyl)-1-tosyl-1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidin-1-ium
 iodide
;
_journal_coeditor_code           DJ2073
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024001129
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C27 H46 N3 O4 S Si +, C F3 O3 S -'
_chemical_formula_moiety         'C27 H46 N3 O4 S Si +, C F3 O3 S -'
_chemical_formula_sum            'C28 H46 F3 N3 O7 S2 Si'
_chemical_formula_weight         685.89
_chemical_name_common
'(<i>S</i>)-8-{[(<i>tert</i>-Butyldimethylsilyl)oxy]methyl}-1-[(2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl]-1,3,4,6,7,8-hexahydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-1-ium triflate'
_chemical_name_systematic
'(<i>S</i>)-8-{[(<i>tert</i>-Butyldimethylsilyl)oxy]methyl}-1-[(2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl]-1,3,4,6,7,8-hexahydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-1-ium trifluoromethanesulfonate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 96.052(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.5784(3)
_cell_length_b                   14.4797(5)
_cell_length_c                   13.6961(5)
_cell_measurement_reflns_used    3508
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.7650
_cell_measurement_theta_min      4.4120
_cell_volume                     1691.75(10)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10136
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.830
_diffrn_reflns_theta_min         4.457
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.317
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent,2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.475
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.39(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.4930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                5350
_reflns_number_total             5593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dj2073sup1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2023041
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.919
_shelx_hkl_file
;
   0  -9 -10 3441.47 326.821  11
   0  -9 -11 12189.6 567.523  11
   0  -9 -12 4828.53 348.869  11
   0  -9 -13 1840.37 202.220  11
   0  -9 -14 1687.48 152.763  11
   0  -8 -10 9678.87 547.132  11
   0  -8 -11 3318.43 333.008  11
   0  -8 -12 5351.39 396.222  11
   0  -8 -13 3300.87 286.277  11
   0  -8 -14 658.700 132.617  11
   0  -7 -11 3884.16 377.476  11
   0  -7 -12 1447.40 242.563  11
   0  -7 -13 10032.8 532.248  11
   0  -7 -14 2857.80 266.010  11
   0  -7 -15 4487.23 269.677  11
   0  -6   3 160754. 2320.80  14
   0  -6 -12 16149.3 737.365  11
   0  -6 -13 1328.96 227.643  11
   0  -6 -14 2708.82 287.025  11
   0  -6 -15 5001.27 322.280  11
   0  -5   3 122039. 1879.69  14
   0  -5   4 20238.9 717.144  14
   0  -5 -12 66.6796 168.089  11
   0  -5 -13 4876.68 426.528  11
   0  -5 -14 2542.89 310.984  11
   0  -5 -15 4493.12 321.986  11
   0  -5 -16 87.9605 70.1728  11
   0  -4   2 5467.62 329.265  14
   0  -4   3 75903.0 1353.47  14
   0  -4   4 30984.6 889.559  14
   0  -4   5 69633.0 1522.70  14
   0  -4   6 45350.8 1341.90  14
   0  -4  -9 13523.6 555.358   9
   0  -4 -13 53.1610 197.712  11
   0  -4 -14 982.086 238.257  11
   0  -4 -15 1274.60 216.564  11
   0  -4 -16 1570.84 174.057  11
   0  -3   2 123979. 1649.93  14
   0  -3   3 16072.5 559.228  14
   0  -3   4 188322. 2534.90  14
   0  -3   5 82620.0 1701.42  14
   0  -3   6 26359.5 1045.63  14
   0  -3   7 34083.5 1306.05  14
   0  -3   8 39133.5 1517.58  14
   0  -3 -10 16954.1 659.971   9
   0  -3 -13 3683.77 394.986  11
   0  -3 -14 1605.24 273.069  11
   0  -3 -15 2468.66 274.023  11
   0  -3 -16 1643.30 189.621  11
   0  -2   2 26875.5 613.087  14
   0  -2   3 61406.5 1147.00  14
   0  -2   4 157526. 2284.35  14
   0  -2   5 23404.6 897.770  14
   0  -2   6 53844.8 1555.56  14
   0  -2   7 25777.4 1164.97  14
   0  -2   8 8743.84 743.576  14
   0  -2   9 15382.6 1044.82  14
   0  -2 -10 14336.2 601.580   9
   0  -2 -11 1603.24 228.145   9
   0  -2 -13 4452.11 421.208  11
   0  -2 -14 251.869 172.040  11
   0  -2 -15 8904.14 488.539  11
   0  -2 -16 7259.24 373.621  11
   0  -1   1 202822. 1881.98  14
   0  -1   2 116056. 1464.63  14
   0  -1   3 381459. 3872.03  14
   0  -1   4 313399. 3673.52  14
   0  -1   5 125817. 2293.60  14
   0  -1   6 63400.1 1729.84  14
   0  -1   7 185924. 3414.40  14
   0  -1   8 20374.7 1144.22  14
   0  -1   9 8983.77 842.250  14
   0  -1   9 10249.5 924.428   1
   0  -1  10 11345.5 1040.06   1
   0  -1  10 12240.0 1067.98  14
   0  -1 -10 13183.0 579.629   9
   0  -1 -11 3709.65 334.782   9
   0  -1 -12 914.345 208.783   9
   0  -1 -13 4255.76 399.334  11
   0  -1 -14 6637.28 470.966  11
   0  -1 -15 2029.18 262.500  11
   0  -1 -16 366.952 112.415  11
   0   0   2 28460.5 665.384  14
   0   0   3 999999. 8687.06  14
   0   0   4 16423.1 721.234  14
   0   0   5 202713. 3119.31  14
   0   0   6 43787.8 1461.15  14
   0   0   7-213.874 219.602  14
   0   0   8 27446.4 1367.18  14
   0   0   9 1781.66 408.651  14
   0   0 -10 46682.6 1124.49   9
   0   0  10 44018.7 2121.05   1
   0   0 -11 52.2275 118.639   9
   0   0  11 867.690 432.450   1
   0   0 -12 6874.17 487.887  11
   0   0 -12 7630.36 481.490   9
   0   0 -13 4421.69 399.539  11
   0   0 -14 333.283 164.058  11
   0   0 -15-4.25565 109.686  11
   0   0 -16 5903.06 325.076  11
   0   1   1 195595. 2012.61  14
   0   1   2 119849. 1689.12  14
   0   1   3 368247. 4056.95  14
   0   1   4 316056. 3917.32  14
   0   1   5 129868. 2458.69  14
   0   1   6 62901.2 1804.52  14
   0   1   7 192648. 3606.67  14
   0   1   8 22068.8 1259.55  14
   0   1   9 11426.4 992.876  14
   0   1   9 11358.5 1042.14   1
   0   1 -10 12791.4 573.125   9
   0   1  10 10731.4 1083.68   1
   0   1 -11 4986.23 382.877   9
   0   1  11 4597.11 785.441   1
   0   1 -12 1056.41 222.294  11
   0   1 -12 831.783 208.284   9
   0   1 -13 3876.95 356.941   9
   0   1 -13 3717.87 368.344  11
   0   1 -14 6296.16 429.781  11
   0   1 -15 1567.37 217.993  11
   0   1 -16 251.172 88.8960  11
   0   2   0 156155. 1591.63   1
   0   2   1 18487.9 531.466   3
   0   2   2 29125.6 824.915  14
   0   2   3 64800.3 1431.37  14
   0   2   4 169215. 2708.55  14
   0   2   5 21807.1 982.264  14
   0   2   6 54514.5 1722.49  14
   0   2   7 27170.2 1329.57  14
   0   2   8 7369.26 768.871  14
   0   2   9 16598.5 1277.30   1
   0   2  10 13549.4 1249.47   1
   0   2 -10 13682.1 591.679   9
   0   2  11 1994.49 608.699   1
   0   2 -11 1738.50 246.904   9
   0   2 -11 1826.20 263.390  11
   0   2 -12 25227.2 892.006  11
   0   2 -12 24146.6 844.499   9
   0   2 -13 3582.69 336.645   9
   0   2 -13 3392.39 343.881  11
   0   2 -14 7.46476 129.013  11
   0   2 -15 7905.59 400.073  11
   0   3   0 118.736 76.3217   1
   0   3   1 50959.8 1116.99   3
   0   3  -1 51893.0 696.538   1
   0   3   3 15107.8 709.560  14
   0   3   4 193275. 3104.09  14
   0   3   5 92813.5 2213.04  14
   0   3   6 30781.7 1346.77  14
   0   3   7 33378.3 1536.87  14
   0   3   9 8339.19 965.999   1
   0   3 -10 16483.5 655.313   9
   0   3 -10 18803.4 707.196  11
   0   3  10 15836.2 1361.55   1
   0   3 -11 21245.6 771.326   9
   0   3  11 19148.5 1575.85   1
   0   3 -11 21673.3 783.927  11
   0   3 -12 3765.55 335.603  11
   0   3 -12 3808.42 347.629   9
   0   3 -13 4159.26 358.365   9
   0   4   0 208327. 2408.16   1
   0   4  -1 56162.2 842.237   1
   0   4   1 55200.2 1364.65   3
   0   4   1 55069.1 1193.58   1
   0   4  -2 4651.52 420.330   2
   0   4  -3 70314.3 1715.85   2
   0   4   8 37052.9 1872.88   1
   0   4  -9 14757.3 581.565   8
   0   4  -9 14165.6 570.711   9
   0   4  10 67325.1 2893.12   1
   0   4 -10 70661.8 1417.85   9
   0   4 -10 70743.3 1410.39   8
   0   4  11-380.412 407.232   1
   0   4 -11 351.551 143.411   9
   0   4 -12 2784.44 292.668   9
   0   4 -13 68.9844 121.037   9
   0   5   0-22.8698 81.7978   1
   0   5   0 182.300 226.063   2
   0   5   0 113.167 219.708   3
   0   5   1 117302. 2310.98   3
   0   5  -1 118110. 1495.90   1
   0   5   1 118035. 1990.02   1
   0   5  -1 120382. 2341.09   2
   0   5   2 76369.4 1747.46   1
   0   5  -2 78967.0 1913.68   2
   0   5   3 120274. 2461.00   1
   0   5  -3 123008. 2510.79   2
   0   5   4 20250.9 1065.15   1
   0   5  -4 17773.2 967.057   2
   0   5  -5 42511.7 1583.33   2
   0   5   5 48264.9 1796.50   1
   0   5   6 4622.46 621.000   1
   0   5  -6 4584.21 557.837   2
   0   5   7 35281.7 1797.61   1
   0   5  -7 36391.9 1598.60   2
   0   5   8 26483.2 1640.73   1
   0   5  -8 27939.0 1454.33   2
   0   5  -9 35563.6 934.486   8
   0   5  -9 35261.1 925.184   9
   0   5   9 32834.0 1952.89   1
   0   5 -10 9389.02 489.709   9
   0   5  10 8731.99 1074.91   1
   0   5 -10 8772.64 474.624   8
   0   5 -11 18373.6 703.359   9
   0   5 -12 44.5818 110.231   9
   0   5 -13 4475.75 333.629   9
   0   6   0 354082. 3995.15   1
   0   6   0 356375. 5037.86   3
   0   6   1 11961.1 661.498   1
   0   6  -1 12260.0 806.231   2
   0   6  -1 12016.8 432.894   1
   0   6   1 13247.0 845.503   3
   0   6   2 101667. 2155.41   1
   0   6  -2 102665. 2415.16   2
   0   6   3 160480. 3044.14   1
   0   6  -3 163186. 3197.45   2
   0   6   4 180726. 3507.42   1
   0   6  -4 174784. 3442.20   2
   0   6   5 12278.0 950.559   1
   0   6  -5 12031.5 888.397   2
   0   6   6 98708.7 2929.65   1
   0   6  -6 96687.2 2696.25   2
   0   6  -7 13501.8 1037.03   2
   0   6   7 14437.2 1168.25   1
   0   6  -8 30078.7 1591.96   2
   0   6   8 27486.0 1729.70   1
   0   6  -9 1237.18 189.380   8
   0   6   9 980.917 428.171   1
   0   6  -9 1352.05 184.007   9
   0   6 -10 12250.3 545.755   9
   0   6  10 13479.2 1360.99   1
   0   6 -10 12023.2 550.457   8
   0   6 -11 2764.26 276.792   9
   0   6 -12 17544.7 655.233   9
   0   7   0-41.3213 87.7250   1
   0   7   0-159.184 225.923   3
   0   7  -1 44047.8 1667.22   2
   0   7   1 42855.2 1618.85   3
   0   7  -1 45760.7 1771.91   3
   0   7   1 45023.4 1365.73   1
   0   7   2 453.714 199.446   1
   0   7  -2 50.5250 261.107   2
   0   7   3 36835.7 1472.13   1
   0   7  -3 35741.6 1556.82   2
   0   7  -4 40804.8 1719.92   2
   0   7   4 40581.8 1651.98   1
   0   7  -5 49046.7 1934.32   2
   0   7   5 46988.5 1921.37   1
   0   7  -6 3017.64 510.527   2
   0   7   6 2519.62 502.836   1
   0   7   7 5142.08 758.750   1
   0   7  -7 6897.66 793.782   2
   0   7   8 11197.1 1148.42   1
   0   7  -8 11390.9 1033.27   2
   0   7   9 571.227 385.966   1
   0   7  -9 897.561 169.135   8
   0   7 -10 3501.29 300.662   8
   0   7 -14 2699.68 208.419   7
   0   8   0 79314.7 2496.36   3
   0   8   1 552.954 251.582   3
   0   8   1 663.073 213.188   1
   0   8  -1 458.045 290.305   3
   0   8   2 971.145 215.561   1
   0   8  -2 857.288 319.984   2
   0   8   3 1813.82 384.254   1
   0   8  -3 2016.32 430.512   2
   0   8   4 22639.2 1311.55   1
   0   8  -4 22633.9 1372.30   2
   0   8  -5 2810.62 510.125   2
   0   8   5 1773.66 436.579   1
   0   8   6 22038.7 1488.74   1
   0   8  -6 20413.1 1365.95   2
   0   8  -7 1394.29 409.656   2
   0   8   7 1040.11 406.806   1
   0   8   8 14960.6 1387.26   1
   0   8 -12 4656.35 344.774   7
   0   8 -13 3335.18 255.517   7
   0   8  15 935.002 116.238  12
   0   9   0-133.959 291.929   3
   0   9  -1 24384.0 1525.08   3
   0   9  -2 1721.64 396.982   3
   0   9   3 1143.43 286.581   1
   0   9  -3 906.327 335.946   2
   0   9  -3 1421.08 459.576   3
   0   9  -4 28708.0 1664.55   2
   0   9   4 27996.2 1568.29   1
   0   9   5 24425.4 1546.99   1
   0   9  -5 27198.4 964.560  12
   0   9  -5 25759.8 820.029   7
   0   9  -5 24845.4 1589.12   2
   0   9   5 25755.7 864.099  12
   0   9  -6 7244.81 884.821   2
   0   9   6 6019.41 838.086   1
   0   9  -6 6520.89 426.586   7
   0   9  -7 49556.8 1216.78   7
   0   9   7 46877.3 2412.42   1
   0   9  -7 48264.0 2318.33   2
   0   9  -8 18912.8 749.328   7
   0   9   8 21036.2 1676.34   1
   0   9  -9 34693.9 1025.14   7
   0   9 -10 3321.47 316.916   7
   0   9 -11 11207.7 542.524   7
   0   9 -12 5380.10 343.287   7
   0   9  13 2272.40 243.673  12
   0   9 -13 2246.96 189.884   7
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   2  -1   1 284035. 3746.24  14
   2  -1   2 20334.1 906.600  14
   2  -1   3 20794.5 984.662  14
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   2  -1   5 56175.3 1855.15  14
   2  -1   6 42923.9 1725.13  14
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   2  -1   8 21148.3 1382.35  14
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   2   4   6 7230.58 761.598  14
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   2   9  -7 749.897 175.098   8
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   2   9  -6 20829.5 768.288   8
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   2   9  -4 8596.94 493.508  13
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   2   9   5 13428.9 610.025  12
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   2   9   5 12469.0 1113.60   1
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   2  15   5 699.482 140.653  13
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   2  15   7 535.233 91.4565  13
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   3  -7   2 68529.0 2587.09  14
   3  -7   3 20905.5 1420.41  14
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   3  -6   3 68685.6 2509.36  14
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   3  -6   5 8147.97 880.485  14
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   3  -5   5 12445.9 1067.95  14
   3  -5   6 53920.1 2301.39  14
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   3  -4 -12 1253.73 195.013   9
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   3  -4  -9 35963.0 1044.42  10
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   3  -4   2 142543. 3300.48  14
   3  -4   3 27088.7 1427.46  14
   3  -4   4 83024.8 2595.69  14
   3  -4   5 23669.4 1417.23  14
   3  -4   6 825.676 265.439  14
   3  -4   7 14953.0 1231.96  14
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   3  -3 -16 4023.17 255.859  11
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   3  -3 -13 2703.08 272.436   9
   3  -3 -12 429.662 144.678   9
   3  -3 -11 46650.2 1147.80   9
   3  -3 -10 8042.31 455.138   9
   3  -3  -9 6084.48 365.690   9
   3  -3  -9 6429.23 426.874  10
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   3  -3   2 23723.6 1234.09  14
   3  -3   3 49774.3 1857.03  14
   3  -3   4 18208.4 1172.88  14
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   3  -2 -11 24429.4 826.955   9
   3  -2 -10 20121.5 717.741   9
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   3   1  -9 20925.6 733.162   8
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   3   1  -1 110084. 2148.43  14
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   3   2   0 131274. 2382.84  14
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   3   8 -14 1891.74 147.897   9
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   3   8 -13 86.3470 89.8773   9
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   4  -4   7 71541.8 2926.60  14
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   4  -3   3 64264.9 2427.74  14
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   4   0  -9 54407.2 1225.67   8
   4   0  -9 53631.0 1289.21  10
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   4   0  -1 5978.76 632.656  14
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   4   0   2 25350.2 1355.50  14
   4   0   3 7792.18 797.532  14
   4   0   4 56469.3 2212.17  14
   4   0   5 17847.3 1299.04  14
   4   0   6 785.165 333.436  14
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   4   0   7 76945.8 2944.06  14
   4   0   8 36004.5 2083.53  14
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   4   1 -15 3417.05 259.081   9
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   4   1 -12 15206.0 678.540   9
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   4   1 -10 19302.5 748.698   8
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   4   1  -9 2880.17 292.344   8
   4   1  -9 2849.51 296.169  10
   4   1  -8 21334.4 728.210   8
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   4   1  -2 16589.3 930.645  14
   4   1  -1 134951. 2871.08  14
   4   1   0 46778.1 1660.79  14
   4   1   1 17068.8 1044.57  14
   4   1   2 65423.7 2141.11  14
   4   1   3 14294.6 1048.82  14
   4   1   4 7104.40 802.179  14
   4   1   5 14263.0 1158.43  14
   4   1   6 1144.77 432.930  14
   4   1   7 5502.83 822.410  14
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   4   1   8 57450.5 2676.56  14
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   4   2  -9 3111.38 297.970  10
   4   2  -8 66543.8 1377.41   8
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   4   2  -3 42177.0 1348.13  14
   4   2  -2 174.446 137.111  14
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   4   2  -1 129524. 2653.45  14
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   4   2   0 158590. 3096.46  14
   4   2   1 23622.3 1181.51  14
   4   2   2 63120.6 2062.59  14
   4   2   3 7020.82 737.373  14
   4   2   4 19753.0 1277.69  14
   4   2   5 38428.7 1879.45  14
   4   2   6 1977.09 522.238  14
   4   2   7 5724.44 823.844  14
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   4   2   8 8404.94 1068.34  14
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   4   3  -9 3239.94 318.321   8
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   4   3  -2 54327.4 1422.48  14
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   4   3  -1 19289.8 893.827  14
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   4   3   0 132832. 2696.26  14
   4   3   1 45933.9 1628.30  14
   4   3   2 4364.89 556.253  14
   4   3   3 71061.8 2278.52  14
   4   3   4 37632.5 1756.17  14
   4   3   5 5262.85 713.190  14
   4   3   6 10773.1 1063.44  14
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   4   3   7 2092.89 486.489  14
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   4   4 -15-8.32262 88.0512   9
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   4   4 -11 12932.4 646.075   8
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   4   4  -8 7612.83 472.170   8
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   4   4  -7 1285.80 212.411   8
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   4   4   0 50373.0 1516.56  14
   4   4   1 23656.6 1117.43  14
   4   4   2 24509.3 1233.68  14
   4   4   3 7356.55 718.940  14
   4   4   4 7989.33 836.754  14
   4   4   5 12057.6 1088.19  14
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   4   4   7 69264.7 2862.41  14
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   4   5 -15 119.662 80.2309   9
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   4   5 -12 4092.93 353.759   9
   4   5 -12 4057.16 362.479   8
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   4   5  -9 2662.80 313.448   8
   4   5  -8 17100.1 730.593   8
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   4   5  -7 25128.5 868.789   8
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   4   5  -6 16796.2 687.762   8
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   4   5   1 5144.95 508.118  14
   4   5   2 99933.7 2562.17  14
   4   5   3 21737.4 1260.91  14
   4   5   4 16227.8 1169.08  14
   4   5   5 47408.2 2139.61  14
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   4   5   6 8360.74 939.822  14
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   4   5   7 1677.57 512.887  14
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   4   6 -15 4543.98 225.745   9
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   4   6 -13 635.722 157.656   8
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   4   6  -9 17845.9 760.151   8
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   4   6  -8 1949.64 274.654   8
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   4   6  -7 92.9531 128.976   8
   4   6  -6 212.660 148.666   8
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   4   6  -5 43922.5 1150.67   8
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   4   6   3 38661.2 1663.69  14
   4   6   4 18825.9 1246.85  14
   4   6   5 9761.85 955.637  14
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   4   6   6 10260.6 1034.88  14
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   4   7 -14 3880.77 234.462   9
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   4   7 -10 9000.15 551.405   8
   4   7  -9 6432.53 468.623   8
   4   7  -8 10252.3 585.842   8
   4   7  -7 22786.6 872.022   8
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   4   7  -6 9362.93 550.598   8
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   4   7  -5 7588.88 491.306   8
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   4   7   5 24411.3 1525.71  14
   4   7   6 10814.8 1081.65  14
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   4   8 -13 4431.39 261.116   9
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   4   8 -12 4215.08 293.542   9
   4   8 -12 4485.19 332.030   8
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   4   8 -11 6905.26 407.752   9
   4   8 -11 7414.00 464.166   8
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   4   8 -10 12495.0 624.002   8
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   4   8  -9 8862.28 540.571   8
   4   8  -8 2163.70 292.573   8
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   4   8  -7 18990.4 803.538   8
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   4   8  -6 14057.6 694.740   8
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   4   8  -5 28346.2 982.874   8
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  -4   8   4 13100.2 1260.99   1
   4   8  -4 12138.0 572.636  13
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  -4   8   4 12766.5 550.604   5
   4   8  -4 12507.6 646.090   8
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   4  13   5 5351.89 405.905  13
   4  13   6 1040.51 205.704  13
   4  13   7-30.0090 102.670  13
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   4  15   2 6471.32 378.884  13
   4  15   3 34.3430 97.2024  13
   4  15   3 46.8315 69.2482   8
   4  15   4 8738.94 396.202  13
   4  15   5 276.631 92.1576  13
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   5  -9  -7 354.314 129.117  10
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   5  -8   0 12279.2 1391.67  14
   5  -8   1 698.053 433.408  14
   5  -8   2 16346.5 1604.24  14
   5  -8   3 36193.5 2312.17  14
   5  -7  -9 4397.55 386.467  10
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   5  -7  -7 527.844 171.019  10
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   5  -7   0 7257.62 1047.59  14
   5  -7   1 8011.46 1044.86  14
   5  -7   2 30704.4 2104.42  14
   5  -7   3 3614.76 706.798  14
   5  -7   4 11523.1 1303.59  14
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   5  -6  -9 26690.1 943.604  10
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   5  -6   2 6531.85 965.203  14
   5  -6   3 10141.0 1205.10  14
   5  -6   4 12188.6 1297.31  14
   5  -6   5 9362.39 1158.80  14
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   5  -5   0 5961.88 877.147  14
   5  -5   1 57213.2 2691.52  14
   5  -5   2 50075.5 2513.52  14
   5  -5   3 20942.7 1631.66  14
   5  -5   4 713.549 366.732  14
   5  -5   5 8.69729 299.970  14
   5  -5   6 104.289 265.226  14
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   5  -4   1 39614.5 2138.10  14
   5  -4   2 19615.0 1520.98  14
   5  -4   3 1616.80 471.186  14
   5  -4   4 48986.0 2483.39  14
   5  -4   5 13003.7 1293.34  14
   5  -4   6 16634.1 1497.40  14
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   5  -3 -12 899.258 150.131   9
   5  -3 -11 18392.6 666.519   9
   5  -3 -10 2119.26 294.951  10
   5  -3  -9 5066.38 422.063  10
   5  -3  -8 30977.4 1002.66  10
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   5  -3   0 34059.6 1873.48  14
   5  -3   1 90750.2 3168.68  14
   5  -3   2 28376.7 1747.57  14
   5  -3   3 12050.1 1188.49  14
   5  -3   4 18659.7 1497.91  14
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   5  -3   5 3727.73 742.552  14
   5  -3   6 18126.9 1548.68  14
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   5  -3   7 36675.6 2207.61  14
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   5  -2 -14 573.780 112.199   9
   5  -2 -13 1590.97 185.142   9
   5  -2 -12 10776.8 513.093   9
   5  -2 -11 5731.62 386.632   9
   5  -2 -10 7225.29 436.886   9
   5  -2 -10 7743.65 522.281  10
   5  -2  -9 3101.34 342.687  10
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   5  -2  -1 21773.7 1420.33  14
   5  -2   0 38786.0 1930.01  14
   5  -2   1 26982.6 1645.55  14
   5  -2   2 581.259 274.212  14
   5  -2   3 6402.69 857.797  14
   5  -2   4 5572.11 820.479  14
   5  -2   5 2944.20 652.356  14
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   5  -2   6 95593.7 3501.25  14
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   5  -2   7 51121.4 2593.48  14
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   5  -1 -15 24.8831 56.5628   9
   5  -1 -14 5393.94 311.411   9
   5  -1 -13 4685.41 328.517   9
   5  -1 -12 5233.63 369.810   9
   5  -1 -11 4905.40 369.570   9
   5  -1 -10 13864.6 595.130   8
   5  -1 -10 13295.9 668.153  10
   5  -1  -9 17786.2 765.304  10
   5  -1  -8 26863.9 913.122  10
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   5  -1  -2 17938.9 1224.30  14
   5  -1  -1 66708.2 2426.48  14
   5  -1   0 39557.1 1892.18  14
   5  -1   1 14491.6 1165.22  14
   5  -1   2 53996.0 2299.80  14
   5  -1   3 18595.5 1374.83  14
   5  -1   4 539.614 319.633  14
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   5  -1   5 24445.3 1703.82  14
   5  -1   6 5348.02 859.894  14
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   5  -1   7 49992.7 2537.72  14
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  -5  -1  -9 1768.38 293.881   4
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   6   3  -5 40048.4 1092.64   8
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   6   3  -4 46855.5 1189.91   8
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   6   4  -9 12842.7 625.583   8
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   6   4  -6 9791.65 563.046   8
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   6   4  -5 12580.1 629.369   8
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   6   4  -4 8663.58 524.083   8
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   6   5 -14 1215.63 130.442   9
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   6   5 -12 8386.20 428.751   8
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   6   5 -10 6113.41 434.705   8
   6   5  -9 12329.3 618.957   8
   6   5  -8 650.495 197.006   8
   6   5  -7 909.567 188.930   8
   6   5  -6 16264.5 738.109   8
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   6   5  -5 37612.8 1138.12   8
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  -6   5   5 39360.6 1045.23   6
  -6   5   5 38062.7 1073.51   5
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  -6   5   4 1325.03 240.843   5
   6   5  -4 1332.76 238.622   8
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  -6   5   3 32894.5 1002.53   5
  -6   5   3 32794.6 945.430   6
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   6  14  -5 728.367 96.3981   8
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   6  14   2 477.025 100.943   8
   6  14   3 230.403 68.1368  13
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   7  -9  -7 2704.87 243.758  10
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   7  -3  -4 22204.5 1867.61  14
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   7  -3  -3 23981.6 1887.61  14
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   7  -3  -1 2124.40 656.413  14
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   7  -3   0 6045.54 927.163  14
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   7  -2 -10 4163.84 374.841  10
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   7  -2  -3 26874.6 1921.95  14
   7  -2  -2 3623.92 789.237  14
   7  -2  -1 19769.4 1638.22  14
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   7  -2   0 11423.7 1261.28  14
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   7  -2   1 10097.1 1209.49  14
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   7  -1 -12-50.0186 67.5404   9
   7  -1 -11 2143.24 206.170   9
   7  -1 -10 3991.83 349.711  10
   7  -1  -9 16467.9 724.920  10
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   7  -1  -2 8012.24 1027.99  14
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   7  -1  -1 27889.0 1880.06  14
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   7  -1   0 21433.4 1729.24  14
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   7  -1   1 13465.8 1352.46  14
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   7  -1   2 34418.5 2178.43  14
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   7   0 -13 3783.17 209.200   9
   7   0 -12 959.557 136.204   9
   7   0 -11 473.618 131.372   9
   7   0 -10 401.271 157.949  10
   7   0  -9 116.400 140.016  10
   7   0  -8 26162.5 918.214  10
   7   0  -7 232.390 147.565  10
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   7   0  -1 3863.11 703.286  14
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   7   0   0 24693.0 1747.56  14
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   7   0   1 130198. 4154.75  14
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   7   0   2 21927.5 1696.02  14
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   7   1 -13 2783.65 192.641   9
   7   1 -12-50.7906 86.8502   9
   7   1 -10 4263.11 333.769  10
   7   1  -9 15217.2 660.288  10
   7   1  -8 5392.64 413.809  10
   7   1  -7 28267.7 926.946  10
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  -7   1   5 8524.62 496.240   5
  -7   1   4 36494.0 1042.07   5
  -7   1   4 35902.7 1036.29   6
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   7   1   1 14296.8 1341.89  14
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   7   1   2 33339.7 2055.04  14
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   7   2 -13 277.341 84.7104   9
   7   2 -12 473.071 121.587   9
   7   2 -11 6052.67 323.096   8
   7   2 -10 4225.17 299.410   8
   7   2 -10 3933.50 297.167  10
   7   2  -9 4163.23 321.389   8
   7   2  -9 3925.38 326.165  10
   7   2  -8 460.168 154.220  10
   7   2  -7 894.342 183.931  10
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  -7   2  -1 10502.9 618.597   4
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   7   3 -13 561.301 105.609   9
   7   3 -12 1061.89 159.955   9
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   7   3 -10 1123.56 173.493   8
   7   3  -9 2972.63 290.227   8
   7   3  -8 4558.40 357.794   8
   7   3  -7 4405.61 354.865   8
   7   3  -6 15736.0 666.166   8
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   7   3  -5 7559.56 464.315   8
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   7   3  -4 26533.3 873.738   8
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   7   4 -13 2806.58 192.104   9
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   7   4  -3 24768.4 883.582   8
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   7   6 -12 874.030 124.369   9
   7   6 -12 568.298 101.644   8
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   7   6  -8 18645.7 718.055   8
   7   6  -7 569.857 174.770   8
   7   6  -6 1535.66 251.020   8
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   7   6  -4 6579.69 478.655   8
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   7   6  -3 22140.1 883.433   8
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   7   7 -12 8637.53 306.169   9
   7   7 -11 7707.61 344.673   9
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   7   7 -10 330.525 114.869   8
   7   7  -9 6254.97 389.207   8
   7   7  -8 1087.71 215.463   8
   7   7  -7 486.772 161.916   8
   7   7  -6 3960.31 359.552   8
   7   7  -5 21491.3 847.861   8
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   7   7  -4 2309.80 316.437   8
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   7   7  -3 25173.8 940.568   8
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   7  10   2 2764.92 251.063  13
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   7  10   3 6621.27 374.015  13
   7  10   4 2062.17 213.291  13
   7  10   5 2677.34 226.103  13
   7  10   6 6128.51 303.853  13
   7  11  -8 3051.99 209.929   8
   7  11  -7 1608.54 182.296   8
   7  11  -6 964.967 152.555   8
   7  11  -5 644.008 161.714   8
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   7  11  -3 10446.9 521.976   8
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   7  11   0 1339.25 226.046   8
   7  11   1 2338.74 209.871  13
   7  11   2 1139.54 158.963  13
   7  11   3 1939.46 191.043  13
   7  11   4 919.096 129.011  13
   7  11   5 3668.00 220.009  13
   7  12  -7 282.720 72.4816   8
   7  12  -6 725.610 117.355   8
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   7  12  -4 3233.10 253.463   8
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   7  12  -1 7086.46 394.099   8
   7  12   0 932.169 176.254   8
   7  12   1 2800.79 253.407   8
   7  12   1 2342.69 180.370  13
   7  12   2 5289.07 323.166   8
   7  12   2 4404.28 239.573  13
   7  12   3 681.101 99.9069  13
   7  13  -4 1671.98 152.144   8
   7  13  -3 2012.71 173.188   8
   7  13  -2 1306.17 146.901   8
   7  13  -1 939.539 138.649   8
   7  13   0 449.690 103.726   8
   7  13   1 7842.79 339.308   8
   7  13   2 3573.41 217.872   8
   8  -9  -6 1412.92 158.417  10
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   8   0 -10-27.9807 87.8893  10
   8   0 -10 107.389 79.4648   9
   8   0  -9 163.049 115.878  10
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   8   0  -7 4249.99 360.660  10
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  -8   0  -5 4475.66 405.303   4
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   8   1 -11 2310.48 183.722   9
   8   1  -9 10299.0 474.366  10
   8   1  -8 11572.5 546.242  10
   8   1  -7 395.468 149.960  10
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  -8   1   4 8960.45 511.357   5
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  -8   1  -4 427.660 192.423   4
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   8   2 -11 3124.74 215.753   9
   8   2  -8 19515.4 668.594  10
   8   2  -7 14494.2 608.886  10
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  -8   2   5 34555.5 1000.15   6
  -8   2   5 34651.6 985.213   5
  -8   2   4 64313.0 1412.96   5
  -8   2   4 66556.6 1434.03   6
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   8   3 -11 7868.82 339.130   9
   8   3  -6 5000.06 344.741  10
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  -8   3   4 3556.83 348.690   5
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  -8   3   0 18840.5 811.316   4
  -8   3  -1 4484.28 423.420   4
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  -8   3  -3 49303.9 1328.01   4
  -8   3  -4 1130.74 261.895   4
  -8   4   2 3334.99 343.474   5
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   8   5 -11 2006.52 166.845   9
   8   5 -10 1871.55 154.983   8
   8   5  -9 4907.98 282.068   8
   8   5  -8 1468.92 172.757   8
   8   5  -7 1060.40 168.184   8
   8   5  -6 1102.26 177.878   8
   8   5  -5 6936.26 417.074   8
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   8   5  -4 5395.02 383.958   8
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   8   5  -3 6034.63 410.952   8
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   8   5  -2 1712.33 225.632   8
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   8   5  -1 8231.39 478.788   8
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   8   6 -11 4105.38 208.887   9
   8   6 -10 107.023 64.7478   8
   8   6  -9 875.312 131.929   8
   8   6  -8 17093.0 564.527   8
   8   6  -7 243.962 111.753   8
   8   6  -6 1402.36 198.507   8
   8   6  -5 11865.4 549.288   8
   8   6  -4 4954.35 368.233   8
  -8   6   4 5458.42 376.676   6
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  -8   6   3 9244.25 519.474   5
   8   6  -3 7759.54 465.517   8
  -8   6   3 8865.87 478.517   6
  -8   6   2 2345.49 295.368   5
   8   6  -2 1950.10 259.832   8
  -8   6   2 1911.64 246.572   6
  -8   6   1 3370.85 333.584   5
   8   6  -1 3063.02 309.870   8
  -8   6   1 3211.05 302.000   6
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  -8   6  -3 400.318 153.899   5
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  -8   6  -6 804.911 154.674   4
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  -8   6  -8 94.5104 57.3099   5
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   8   7  -9 3327.62 222.096   8
   8   7  -8 969.484 148.424   8
   8   7  -7 10313.4 456.487   8
   8   7  -6 3069.87 274.444   8
   8   7  -5 14929.0 608.045   8
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   8  -5  -1 7992.57 529.427   6
   8  -5   014453.00 753.951   5
   8  -5   112470.80 707.231   5
   8  -5   113444.60 730.492   4
   8  -5   2 1904.94 302.463   5
   8  -5   2 2206.89 319.812   4
   8  -5   3 2471.14 335.371   4
   8  -5   4 3347.11  369.19   4
   8  -5   5 3579.49 366.362   4
   8  -5   6 1131.99 216.721   4
   8  -5   7 3825.35 317.137   4
   8  -5   8 -72.621 86.3312   4
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  -8  -6   816751.10  620.98   8
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   8  -6  -4 5349.25 414.344   6
   8  -6  -4 5368.03 449.918   5
   8  -6  -3 9059.37 571.421   5
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   8  -6  -3 8688.55 526.369   6
   8  -6  -2 2298.58 324.905   5
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   8  -7  -1 5456.49 444.312   5
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   8  -8   0 93.9917 129.862   5
   8  -8   0 110.666 93.9062   6
   8  -8   1 2930.04 297.417   5
   8  -8   1 3110.45  255.76   6
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   8  -8   3 -197.09 134.213   5
   8  -8   4 5548.35 357.674   5
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   8  -9  -1  310.37 147.797   5
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   8  -9   1 2430.10 239.124   5
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   8  -9   2 885.854 162.339   5
   8  -9   3  522.46 123.904   5
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   8 -10   2 868.678 120.146   5
  -8 -10  -2 884.871 161.588   8
  -8 -10  -3 54.5982 82.2528   8
  -8 -10  -4 1858.45 176.156   8
  -8 -11   5 4726.62  270.20   8
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  -8 -11   3 58.6202 81.5036   8
  -8 -11   2 306.043 112.394   8
  -8 -11   1 751.242 141.997   8
  -8 -11   015098.90 555.953   8
  -8 -11  -1 966.001 150.526   8
  -8 -11  -2 2044.12 194.809   8
  -9   8   5 2887.42  207.63  10
  -9   8   4 742.143 129.496  10
  -9   8   3 71.6946 82.3843  10
  -9   8   2 2738.02 213.631  10
  -9   8   1 2431.15 203.277  10
  -9   7   7 147.842 80.0005  10
  -9   6   4 991.319 179.237  10
  -9   5   8 5944.92 346.005  10
  -9   5   7 3756.19 306.585  10
  -9   5   6 7250.17 441.693  10
  -9   5   5 617.511 165.759  10
  -9   4   910098.80 423.014  10
  -9   4   8 883.402 162.844  10
  -9   4   7 852.199 192.141  10
  -9   4   6 4747.66 379.456  10
  -9   4   510470.90 567.739  10
   9   4   0 2420.75 243.207   6
  -9   0   6 4836.53 380.012  10
   9   0  -517285.70 679.309   6
   9   0  -4 3133.16 304.697   6
   9   0  -3 149.253 114.958   5
   9   0  -3 224.907 149.135   6
   9   0  -2 1201.72 198.931   5
   9   0  -2 1223.76 222.996   6
   9   0  -1 1325.79 229.262   5
   9   0  -1 1281.92 235.697   6
   9   0   0 985.929 201.456   5
   9   0   127671.10 947.866   5
  -9  -1   7 1733.47 224.969  10
  -9  -1   611221.00 551.818  10
   9  -1  -5 2421.29 274.551   6
   9  -1  -4 9520.20 527.645   6
   9  -1  -4 9205.84 487.298   5
   9  -1  -3 3689.45 355.855   6
   9  -2  -1 2349.45 291.179   6
   9  -2   0 2070.77 282.159   5
   9  -2   1 2644.22 314.828   5
   9  -2   2 834.252 209.818   5
   9  -2   3 7335.10 497.109   5
   9  -2   3 7907.92 529.374   4
   9  -2   4 2899.98 304.548   5
   9  -2   4 3747.98 365.089   4
   9  -2   5 2516.12  280.42   4
   9  -2   6 3371.44 309.542   4
   9  -2   7 5397.10 301.126   5
   9  -2   7 5792.87 312.972   4
   9  -3  -5 2540.89 288.375   6
   9  -3  -4 7626.94 474.664   6
   9  -3  -4 7871.24 473.344   5
   9  -3  -3 6033.92 435.267   6
   9  -3  -3 6320.05  439.70   5
   9  -3  -213224.90 646.075   5
   9  -3  -213214.10 640.188   6
   9  -3  -1 8090.36 520.791   5
   9  -3  -1 8466.85 516.016   6
   9  -3   0 440.149 170.797   5
   9  -3   0 870.226 208.179   6
   9  -3   1 1467.03 252.612   5
   9  -3   2 8380.91 521.771   5
   9  -3   3 2642.15 309.452   5
   9  -4   3 1881.61 252.436   5
   9  -5  -1 2780.57 303.663   5
   9  -5  -1 2803.63 284.468   6
   9  -5   0 1478.41 248.661   5
   9  -5   0 1519.51 215.346   6
   9  -5   1 194.213 150.718   5
   9  -5   1 221.911  119.15   6
   9  -5   210785.70 552.186   5
   9  -5   210867.10 500.601   6
   9  -5   3 2061.83 246.729   5
   9  -5   3 2027.84  210.82   6
   9  -5   4 2468.74 253.109   5
   9  -5   4 1912.70 192.594   6
   9  -7  -2 1804.31 213.033   5
   9  -7  -2 1709.55 195.834   6
   9  -7  -1 4058.88  277.72   6
   9  -7  -1 3785.73 301.387   5
   9  -7   0 3374.92 280.805   5
   9  -7   0 2985.63 233.204   6
   9  -7   1  499.13 135.105   5
   9  -7   1 434.386 107.199   6
   9  -7   2 143.687 99.0535   5
   9  -7   2 183.873 81.9221   6
   9  -7   3 108.172  92.349   5
 -10   5   4 5787.39  306.84  10
 -10   5   3 984.351 140.789  10
  10   0  -212957.80 520.715   6
  10   0  -1 902.053 166.448   6
  10   0   0 199.281 103.392   6
  10   0   1  853.37 153.724   6
  10   0   2 1905.86 209.184   6
  10   0   3 292.847 98.0374   6
  10   0   4 3542.79 226.309   6
 -10  -1   5 4432.50 271.439  10
 -10  -1   4 4416.24 288.507  10
  10  -1  -3 3171.16 256.424   6
  10  -1  -2 654.471  143.70   6
  10  -1  -1 2353.11 237.182   6
  10  -1  -1 2059.47 194.269   5
  10  -1   0 197.882 103.718   5
  10  -1   0 103.084 108.741   6
  10  -1   1 1197.86 160.092   5
  10  -2   1 1078.24 159.217   6
  10  -2   2 5453.83  310.43   5
  10  -2   2 5820.50 327.143   6
  10  -2   3 6678.17 318.382   5
  10  -3   1 7761.36 374.509   6
  10  -3   2 1482.36 167.422   5
  10  -3   2 1994.68 188.252   6
  10  -3   3 6741.55 314.559   5
  10  -3   3 7392.31 321.307   6
  10  -4  -2 6487.98 335.965   6
  10  -5   0 704.785 119.187   5
  10  -5   0 767.249 111.268   6
  10  -5   1 689.702 99.2322   6
  10  -5   1 1173.34 141.535   5
  10  -5   2 4050.27 227.044   5
   0   0   0    0.00    0.00   0
TITL jer1502 in P2(1)
REM P2(1) (#4 in standard setting)
CELL 1.54184   8.578432  14.479670  13.696104  90.0000  96.0525  90.0000
ZERR    4.00   0.000302   0.000500   0.000531   0.0000   0.0036   0.0000
LATT -1
SYMM -x, y+1/2,-z
SFAC C H N O Si S
UNIT 72.00 48.00 12.00 16.00 4.00 4.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum              53901
_shelx_res_file
;
TITL jer1502 in P2(1)
    shelx.res
    created by SHELXL-2018/1 at 09:52:01 on 09-Jan-2024
CELL  1.54184   8.5784  14.4797  13.6961   90.000   96.052   90.000
ZERR     2.00   0.0003   0.0005   0.0005    0.000    0.004    0.000
LATT  -1
SYMM  - X, 1/2 + Y, - Z
SFAC  C    H    N    O    SI   S    F
UNIT  56 92 6 14 2 4 6
MERG   2
TWIN
htab n1 o1
HTAB N1 O2
eqiv $1 x-1, y, z
htab c3 o7_$1
eqiv $2 -x+1, y-1/2, -z
htab c5 f1_$2
htab c24 o4
htab c25 o2
FMAP   2
PLAN   10
SIZE     0.037   0.057   0.330
ACTA
BOND   $H
L.S.   4
TEMP  -123.00
WGHT    0.053700    0.493000
BASF   0.38591
FVAR       6.79152
C1    1    0.603272    0.062926    0.084515    11.00000    0.02354    0.02141 =
         0.02861    0.00189    0.01014   -0.00132
C2    1    0.364318    0.157542    0.093554    11.00000    0.02515    0.02609 =
         0.03321    0.00079   -0.00058    0.00275
AFIX  13
H2    2    0.373994    0.218073    0.059559    11.00000   -1.20000
AFIX   0
C3    1    0.289325    0.088354    0.019507    11.00000    0.02770    0.03453 =
         0.03566   -0.00142   -0.00400    0.00041
AFIX  23
H3A   2    0.262817    0.030939    0.053364    11.00000   -1.20000
H3B   2    0.191646    0.114320   -0.014690    11.00000   -1.20000
AFIX   0
C4    1    0.404402    0.067749   -0.053355    11.00000    0.03704    0.03708 =
         0.03005   -0.00074   -0.00071   -0.00332
AFIX  23
H4A   2    0.357854    0.022887   -0.102633    11.00000   -1.20000
H4B   2    0.428321    0.125130   -0.088146    11.00000   -1.20000
AFIX   0
C5    1    0.640796   -0.029784   -0.061506    11.00000    0.04080    0.05926 =
         0.03890   -0.01975    0.01175    0.00103
AFIX  23
H5A   2    0.689976    0.008522   -0.109703    11.00000   -1.20000
H5B   2    0.569935   -0.074534   -0.098413    11.00000   -1.20000
AFIX   0
C6    1    0.766735   -0.081636    0.001516    11.00000    0.05019    0.04439 =
         0.05950   -0.01205    0.02205    0.00543
AFIX  23
H6A   2    0.718912   -0.129145    0.040960    11.00000   -1.20000
H6B   2    0.838164   -0.112741   -0.040288    11.00000   -1.20000
AFIX   0
C7    1    0.855959   -0.012764    0.067892    11.00000    0.03263    0.05262 =
         0.03793    0.00073    0.01425    0.01185
AFIX  23
H7A   2    0.939829   -0.044524    0.110425    11.00000   -1.20000
H7B   2    0.905340    0.033850    0.028138    11.00000   -1.20000
AFIX   0
C8    1    0.276099    0.172782    0.181309    11.00000    0.02463    0.03918 =
         0.03528   -0.00505   -0.00018    0.00296
AFIX  23
H8A   2    0.170991    0.198660    0.160565    11.00000   -1.20000
H8B   2    0.262903    0.113620    0.215726    11.00000   -1.20000
AFIX   0
C9    1    0.377258    0.147550    0.433038    11.00000    0.05744    0.03141 =
         0.05345    0.00444    0.01312    0.00079
AFIX 137
H9A   2    0.298018    0.101375    0.410458    11.00000   -1.50000
H9B   2    0.371689    0.160347    0.502847    11.00000   -1.50000
H9C   2    0.481673    0.123899    0.423649    11.00000   -1.50000
AFIX   0
C10   1    0.135490    0.294068    0.370187    11.00000    0.03769    0.05195 =
         0.06725   -0.01382    0.01189    0.00959
AFIX 137
H10A  2    0.112109    0.348206    0.328246    11.00000   -1.50000
H10B  2    0.123141    0.310132    0.438453    11.00000   -1.50000
H10C  2    0.063191    0.243892    0.348736    11.00000   -1.50000
AFIX   0
C11   1    0.490116    0.347043    0.399363    11.00000    0.03885    0.02837 =
         0.03103    0.00071    0.00119    0.00036
C12   1    0.470037    0.382053    0.502012    11.00000    0.08243    0.05193 =
         0.04409   -0.01387    0.01446   -0.01625
AFIX 137
H12A  2    0.484443    0.330792    0.548814    11.00000   -1.50000
H12B  2    0.364584    0.407852    0.502918    11.00000   -1.50000
H12C  2    0.548150    0.430070    0.520430    11.00000   -1.50000
AFIX   0
C13   1    0.475327    0.429375    0.329801    11.00000    0.10526    0.05196 =
         0.05961    0.02374   -0.02604   -0.02608
AFIX 137
H13A  2    0.369261    0.455009    0.327393    11.00000   -1.50000
H13B  2    0.495358    0.409358    0.263920    11.00000   -1.50000
H13C  2    0.551844    0.476737    0.353329    11.00000   -1.50000
AFIX   0
C14   1    0.654425    0.306560    0.400552    11.00000    0.03981    0.06404 =
         0.09963   -0.03492   -0.00118   -0.00425
AFIX 137
H14A  2    0.732249    0.354354    0.420425    11.00000   -1.50000
H14B  2    0.670084    0.284193    0.334761    11.00000   -1.50000
H14C  2    0.666527    0.255118    0.447235    11.00000   -1.50000
AFIX   0
C15   1    0.805204   -0.089415    0.278669    11.00000    0.02132    0.02791 =
         0.02635    0.00066    0.00577    0.00088
C16   1    0.949763   -0.133830    0.309440    11.00000    0.01924    0.03173 =
         0.02908   -0.00430    0.00390    0.00064
C17   1    0.941945   -0.228504    0.324067    11.00000    0.02042    0.03275 =
         0.03674   -0.00012    0.00462    0.00346
C18   1    0.801700   -0.275556    0.310592    11.00000    0.02683    0.02462 =
         0.03697    0.00201    0.00630    0.00251
C19   1    0.659064   -0.233702    0.282484    11.00000    0.02154    0.03147 =
         0.02983   -0.00238    0.00563   -0.00333
C20   1    0.661543   -0.138285    0.265281    11.00000    0.01642    0.03140 =
         0.02808    0.00005    0.00488    0.00123
C21   1    1.069077   -0.296743    0.356332    11.00000    0.02672    0.03243 =
         0.07420    0.00272    0.00386    0.00478
AFIX  23
H21A  2    1.111684   -0.285926    0.425402    11.00000   -1.20000
H21B  2    1.155647   -0.293256    0.314050    11.00000   -1.20000
AFIX   0
C22   1    0.984689   -0.390026    0.344852    11.00000    0.03126    0.03169 =
         0.05282    0.00094    0.00802    0.00738
C23   1    1.108316   -0.088201    0.329645    11.00000    0.01899    0.03421 =
         0.05002   -0.00145   -0.00205   -0.00009
AFIX 137
H23A  2    1.184820   -0.133406    0.358473    11.00000   -1.50000
H23B  2    1.101159   -0.036815    0.375526    11.00000   -1.50000
H23C  2    1.141792   -0.064792    0.268038    11.00000   -1.50000
AFIX   0
C24   1    0.510669   -0.290337    0.272593    11.00000    0.02508    0.03568 =
         0.04108   -0.00106    0.00342   -0.00596
AFIX 137
H24A  2    0.536982   -0.355774    0.282412    11.00000   -1.50000
H24B  2    0.455493   -0.281562    0.206879    11.00000   -1.50000
H24C  2    0.443114   -0.270473    0.322062    11.00000   -1.50000
AFIX   0
C25   1    0.505432   -0.092881    0.233374    11.00000    0.01524    0.04192 =
         0.04290    0.00934    0.00275   -0.00201
AFIX 137
H25A  2    0.481814   -0.098784    0.162068    11.00000   -1.50000
H25B  2    0.510525   -0.027348    0.251311    11.00000   -1.50000
H25C  2    0.422930   -0.123127    0.266095    11.00000   -1.50000
AFIX   0
C26   1    1.021837   -0.440845    0.253028    11.00000    0.04726    0.05365 =
         0.05556   -0.00357    0.00993    0.01017
AFIX 137
H26A  2    0.958062   -0.497013    0.244839    11.00000   -1.50000
H26B  2    1.133183   -0.457475    0.259351    11.00000   -1.50000
H26C  2    0.998221   -0.400819    0.195675    11.00000   -1.50000
AFIX   0
C27   1    1.008754   -0.448814    0.435715    11.00000    0.04503    0.04916 =
         0.05239    0.00527    0.00935    0.00915
AFIX 137
H27A  2    0.981648   -0.413149    0.492346    11.00000   -1.50000
H27B  2    1.118750   -0.468025    0.446673    11.00000   -1.50000
H27C  2    0.941545   -0.503578    0.427334    11.00000   -1.50000
AFIX   0
C28   1    0.806476    0.307386    0.076761    11.00000    0.05039    0.02655 =
         0.08510   -0.00413    0.02941   -0.00607
N1    3    0.522031    0.124905    0.128906    11.00000    0.02305    0.02240 =
         0.03284   -0.00507    0.00047    0.00367
AFIX  43
H1    2    0.566303    0.148499    0.184230    11.00000   -1.20000
AFIX   0
N2    3    0.549410    0.029512   -0.002549    11.00000    0.03168    0.02887 =
         0.02753   -0.00212    0.00649   -0.00132
N3    3    0.746071    0.033242    0.129380    11.00000    0.02347    0.03446 =
         0.03338    0.00083    0.00869    0.00621
O1    4    0.365486    0.235996    0.244679    11.00000    0.03313    0.03725 =
         0.03677   -0.00807    0.00463   -0.00043
O2    4    0.688504    0.078153    0.300106    11.00000    0.03074    0.03714 =
         0.03092   -0.00835    0.00219    0.00997
O3    4    0.959031    0.065212    0.260375    11.00000    0.02444    0.02839 =
         0.05868    0.00026   -0.00273   -0.00322
O4    4    0.815795   -0.367609    0.329425    11.00000    0.02937    0.02703 =
         0.06640    0.00150    0.00833    0.00309
O5    4    0.824819    0.343623   -0.104050    11.00000    0.04825    0.08815 =
         0.09414    0.05912   -0.00532   -0.01159
O6    4    0.740888    0.190034   -0.058738    11.00000    0.09215    0.07295 =
         0.05175    0.00702   -0.00330   -0.03998
O7    4    1.009379    0.236775   -0.022889    11.00000    0.05297    0.06903 =
         0.07283   -0.00747    0.00875    0.02292
SI1   5    0.339915    0.256172    0.360965    11.00000    0.02912    0.02818 =
         0.03486   -0.00277    0.00657    0.00417
S1    6    0.803814    0.030784    0.250914    11.00000    0.02001    0.02562 =
         0.03331   -0.00275    0.00187    0.00170
S2    6    0.849696    0.265482   -0.040966    11.00000    0.04037    0.04080 =
         0.04338    0.01111   -0.00629   -0.00719
F1    7    0.655213    0.330319    0.073058    11.00000    0.05818    0.07466 =
         0.18537    0.00337    0.06258    0.00686
F2    7    0.833507    0.245746    0.148525    11.00000    0.08895    0.07355 =
         0.04626   -0.00240    0.00770   -0.02341
F3    7    0.888960    0.383478    0.102287    11.00000    0.10591    0.05721 =
         0.11972   -0.04697    0.05180   -0.04162
HKLF 4
REM  jer1502 in P2(1)
REM R1 =  0.0368 for    5350 Fo > 4sig(Fo)  and  0.0388 for all    5593 data
REM    408 parameters refined using      1 restraints
END
WGHT      0.0537      0.4930
REM Highest difference peak  0.630,  deepest hole -0.475,  1-sigma level  0.047
Q1    1   0.7755  0.2950 -0.0141  11.00000  0.05    0.63
Q2    1   0.9773  0.3398  0.1347  11.00000  0.05    0.41
Q3    1   0.8335 -0.0063 -0.0266  11.00000  0.05    0.34
Q4    1   0.7367  0.3667  0.1438  11.00000  0.05    0.32
Q5    1   0.6489  0.2437 -0.0343  11.00000  0.05    0.31
Q6    1   0.8244  0.3586 -0.0406  11.00000  0.05    0.22
Q7    1   0.7848  0.0294  0.1840  11.00000  0.05    0.21
Q8    1   0.8040 -0.0600  0.0893  11.00000  0.05    0.19
Q9    1   0.3693  0.2243  0.4328  11.00000  0.05    0.18
Q10   1   1.0782 -0.0067  0.4049  11.00000  0.05    0.18
;
_shelx_res_checksum              52580
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6033(3) 0.0629(2) 0.0845(2) 0.0240(6) Uani d 1 . .
C C2 0.3643(4) 0.1575(2) 0.0936(2) 0.0284(7) Uani d 1 . .
H H2 0.373994 0.218073 0.059559 0.034 Uiso calc 1 . .
C C3 0.2893(4) 0.0884(3) 0.0195(3) 0.0332(7) Uani d 1 . .
H H3A 0.262817 0.030939 0.053364 0.040 Uiso calc 1 . .
H H3B 0.191646 0.114320 -0.014690 0.040 Uiso calc 1 . .
C C4 0.4044(4) 0.0677(3) -0.0534(3) 0.0350(7) Uani d 1 . .
H H4A 0.357854 0.022887 -0.102633 0.042 Uiso calc 1 . .
H H4B 0.428321 0.125130 -0.088146 0.042 Uiso calc 1 . .
C C5 0.6408(5) -0.0298(3) -0.0615(3) 0.0458(10) Uani d 1 . .
H H5A 0.689976 0.008522 -0.109703 0.055 Uiso calc 1 . .
H H5B 0.569935 -0.074534 -0.098413 0.055 Uiso calc 1 . .
C C6 0.7667(5) -0.0816(3) 0.0015(4) 0.0502(10) Uani d 1 . .
H H6A 0.718912 -0.129145 0.040960 0.060 Uiso calc 1 . .
H H6B 0.838164 -0.112741 -0.040288 0.060 Uiso calc 1 . .
C C7 0.8560(4) -0.0128(3) 0.0679(3) 0.0403(8) Uani d 1 . .
H H7A 0.939829 -0.044524 0.110425 0.048 Uiso calc 1 . .
H H7B 0.905340 0.033850 0.028138 0.048 Uiso calc 1 . .
C C8 0.2761(4) 0.1728(3) 0.1813(3) 0.0333(7) Uani d 1 . .
H H8A 0.170991 0.198660 0.160565 0.040 Uiso calc 1 . .
H H8B 0.262903 0.113620 0.215726 0.040 Uiso calc 1 . .
C C9 0.3773(6) 0.1475(3) 0.4330(3) 0.0469(9) Uani d 1 . .
H H9A 0.298018 0.101375 0.410458 0.070 Uiso calc 1 . .
H H9B 0.371689 0.160347 0.502847 0.070 Uiso calc 1 . .
H H9C 0.481673 0.123899 0.423649 0.070 Uiso calc 1 . .
C C10 0.1355(5) 0.2941(3) 0.3702(4) 0.0518(11) Uani d 1 . .
H H10A 0.112109 0.348206 0.328246 0.078 Uiso calc 1 . .
H H10B 0.123141 0.310132 0.438453 0.078 Uiso calc 1 . .
H H10C 0.063191 0.243892 0.348736 0.078 Uiso calc 1 . .
C C11 0.4901(4) 0.3470(3) 0.3994(3) 0.0329(7) Uani d 1 . .
C C12 0.4700(7) 0.3821(4) 0.5020(4) 0.0589(12) Uani d 1 . .
H H12A 0.484443 0.330792 0.548814 0.088 Uiso calc 1 . .
H H12B 0.364584 0.407852 0.502918 0.088 Uiso calc 1 . .
H H12C 0.548150 0.430070 0.520430 0.088 Uiso calc 1 . .
C C13 0.4753(8) 0.4294(4) 0.3298(4) 0.0747(18) Uani d 1 . .
H H13A 0.369261 0.455009 0.327393 0.112 Uiso calc 1 . .
H H13B 0.495358 0.409358 0.263920 0.112 Uiso calc 1 . .
H H13C 0.551844 0.476737 0.353329 0.112 Uiso calc 1 . .
C C14 0.6544(6) 0.3066(4) 0.4006(5) 0.0684(15) Uani d 1 . .
H H14A 0.732249 0.354354 0.420425 0.103 Uiso calc 1 . .
H H14B 0.670084 0.284193 0.334761 0.103 Uiso calc 1 . .
H H14C 0.666527 0.255118 0.447235 0.103 Uiso calc 1 . .
C C15 0.8052(4) -0.0894(2) 0.2787(2) 0.0250(6) Uani d 1 . .
C C16 0.9498(3) -0.1338(2) 0.3094(2) 0.0266(6) Uani d 1 . .
C C17 0.9419(4) -0.2285(3) 0.3241(2) 0.0299(7) Uani d 1 . .
C C18 0.8017(4) -0.2756(2) 0.3106(3) 0.0293(7) Uani d 1 . .
C C19 0.6591(4) -0.2337(2) 0.2825(2) 0.0274(6) Uani d 1 . .
C C20 0.6615(3) -0.1383(2) 0.2653(2) 0.0251(6) Uani d 1 . .
C C21 1.0691(4) -0.2967(3) 0.3563(4) 0.0446(9) Uani d 1 . .
H H21A 1.111684 -0.285926 0.425402 0.053 Uiso calc 1 . .
H H21B 1.155647 -0.293256 0.314050 0.053 Uiso calc 1 . .
C C22 0.9847(4) -0.3900(3) 0.3449(3) 0.0383(8) Uani d 1 . .
C C23 1.1083(4) -0.0882(3) 0.3296(3) 0.0348(7) Uani d 1 . .
H H23A 1.184820 -0.133406 0.358473 0.052 Uiso calc 1 . .
H H23B 1.101159 -0.036815 0.375526 0.052 Uiso calc 1 . .
H H23C 1.141792 -0.064792 0.268038 0.052 Uiso calc 1 . .
C C24 0.5107(4) -0.2903(3) 0.2726(3) 0.0340(7) Uani d 1 . .
H H24A 0.536982 -0.355774 0.282412 0.051 Uiso calc 1 . .
H H24B 0.455493 -0.281562 0.206879 0.051 Uiso calc 1 . .
H H24C 0.443114 -0.270473 0.322062 0.051 Uiso calc 1 . .
C C25 0.5054(4) -0.0929(3) 0.2334(3) 0.0334(7) Uani d 1 . .
H H25A 0.481814 -0.098784 0.162068 0.050 Uiso calc 1 . .
H H25B 0.510525 -0.027348 0.251311 0.050 Uiso calc 1 . .
H H25C 0.422930 -0.123127 0.266095 0.050 Uiso calc 1 . .
C C26 1.0218(5) -0.4408(3) 0.2530(3) 0.0518(10) Uani d 1 . .
H H26A 0.958062 -0.497013 0.244839 0.078 Uiso calc 1 . .
H H26B 1.133183 -0.457475 0.259351 0.078 Uiso calc 1 . .
H H26C 0.998221 -0.400819 0.195675 0.078 Uiso calc 1 . .
C C27 1.0088(5) -0.4488(3) 0.4357(3) 0.0486(10) Uani d 1 . .
H H27A 0.981648 -0.413149 0.492346 0.073 Uiso calc 1 . .
H H27B 1.118750 -0.468025 0.446673 0.073 Uiso calc 1 . .
H H27C 0.941545 -0.503578 0.427334 0.073 Uiso calc 1 . .
C C28 0.8065(5) 0.3074(3) 0.0768(4) 0.0524(11) Uani d 1 . .
N N1 0.5220(3) 0.12491(19) 0.1289(2) 0.0263(5) Uani d 1 . .
H H1 0.566303 0.148499 0.184230 0.032 Uiso calc 1 . .
N N2 0.5494(3) 0.0295(2) -0.00255(19) 0.0291(5) Uani d 1 . .
N N3 0.7461(3) 0.0332(2) 0.1294(2) 0.0300(6) Uani d 1 . .
O O1 0.3655(3) 0.23600(18) 0.24468(18) 0.0356(6) Uani d 1 . .
O O2 0.6885(3) 0.07815(18) 0.30011(17) 0.0330(5) Uani d 1 . .
O O3 0.9590(3) 0.06521(18) 0.2604(2) 0.0377(6) Uani d 1 . .
O O4 0.8158(3) -0.36761(18) 0.3294(2) 0.0407(6) Uani d 1 . .
O O5 0.8248(4) 0.3436(3) -0.1041(3) 0.0778(13) Uani d 1 . .
O O6 0.7409(5) 0.1900(3) -0.0587(3) 0.0731(11) Uani d 1 . .
O O7 1.0094(4) 0.2368(3) -0.0229(3) 0.0648(10) Uani d 1 . .
Si Si1 0.33991(10) 0.25617(7) 0.36096(7) 0.0305(2) Uani d 1 . .
S S1 0.80381(8) 0.03078(5) 0.25091(5) 0.02638(16) Uani d 1 . .
S S2 0.84970(11) 0.26548(7) -0.04097(7) 0.0423(2) Uani d 1 . .
F F1 0.6552(4) 0.3303(3) 0.0731(4) 0.1025(16) Uani d 1 . .
F F2 0.8335(4) 0.2457(2) 0.1485(2) 0.0695(8) Uani d 1 . .
F F3 0.8890(5) 0.3835(2) 0.1023(3) 0.0914(13) Uani d 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
C1 0.0235(14) 0.0214(14) 0.0286(14) -0.0013(11) 0.0101(11) 0.0019(11)
C2 0.0252(15) 0.0261(16) 0.0332(16) 0.0028(12) -0.0006(12) 0.0008(13)
C3 0.0277(16) 0.0345(18) 0.0357(17) 0.0004(14) -0.0040(13) -0.0014(14)
C4 0.0370(18) 0.0371(18) 0.0301(16) -0.0033(15) -0.0007(13) -0.0007(14)
C5 0.041(2) 0.059(3) 0.039(2) 0.0010(19) 0.0118(16) -0.0197(18)
C6 0.050(2) 0.044(2) 0.059(3) 0.0054(19) 0.022(2) -0.012(2)
C7 0.0326(18) 0.053(2) 0.0379(18) 0.0119(17) 0.0142(14) 0.0007(17)
C8 0.0246(15) 0.0392(18) 0.0353(17) 0.0030(14) -0.0002(13) -0.0051(15)
C9 0.057(2) 0.0314(19) 0.053(2) 0.0008(17) 0.0131(19) 0.0044(17)
C10 0.038(2) 0.052(3) 0.067(3) 0.0096(19) 0.0119(19) -0.014(2)
C11 0.0388(18) 0.0284(17) 0.0310(16) 0.0004(14) 0.0012(13) 0.0007(14)
C12 0.082(3) 0.052(3) 0.044(2) -0.016(2) 0.014(2) -0.014(2)
C13 0.105(5) 0.052(3) 0.060(3) -0.026(3) -0.026(3) 0.024(2)
C14 0.040(2) 0.064(3) 0.100(4) -0.004(2) -0.001(2) -0.035(3)
C15 0.0213(14) 0.0279(15) 0.0264(14) 0.0009(12) 0.0058(11) 0.0007(12)
C16 0.0192(14) 0.0317(17) 0.0291(15) 0.0006(12) 0.0039(11) -0.0043(13)
C17 0.0204(14) 0.0327(17) 0.0367(16) 0.0035(13) 0.0046(12) -0.0001(14)
C18 0.0268(16) 0.0246(15) 0.0370(17) 0.0025(12) 0.0063(13) 0.0020(13)
C19 0.0215(14) 0.0315(16) 0.0298(14) -0.0033(13) 0.0056(11) -0.0024(13)
C20 0.0164(13) 0.0314(16) 0.0281(14) 0.0012(12) 0.0049(11) 0.0000(12)
C21 0.0267(17) 0.0324(19) 0.074(3) 0.0048(15) 0.0039(17) 0.0027(18)
C22 0.0313(17) 0.0317(18) 0.053(2) 0.0074(14) 0.0080(15) 0.0009(16)
C23 0.0190(15) 0.0342(18) 0.050(2) -0.0001(13) -0.0020(13) -0.0014(15)
C24 0.0251(16) 0.0357(19) 0.0411(18) -0.0060(14) 0.0034(13) -0.0011(15)
C25 0.0152(13) 0.0419(19) 0.0429(19) -0.0020(13) 0.0028(12) 0.0093(16)
C26 0.047(2) 0.054(3) 0.056(2) 0.0102(19) 0.0099(19) -0.004(2)
C27 0.045(2) 0.049(3) 0.052(2) 0.0091(18) 0.0093(17) 0.0053(19)
C28 0.050(2) 0.0266(18) 0.085(3) -0.0061(18) 0.029(2) -0.004(2)
N1 0.0231(13) 0.0224(13) 0.0328(13) 0.0037(10) 0.0005(10) -0.0051(10)
N2 0.0317(13) 0.0289(13) 0.0275(12) -0.0013(12) 0.0065(10) -0.0021(12)
N3 0.0235(12) 0.0345(14) 0.0334(13) 0.0062(12) 0.0087(10) 0.0008(13)
O1 0.0331(12) 0.0372(14) 0.0368(13) -0.0004(10) 0.0046(10) -0.0081(11)
O2 0.0307(12) 0.0371(13) 0.0309(12) 0.0100(10) 0.0022(9) -0.0083(10)
O3 0.0244(12) 0.0284(12) 0.0587(16) -0.0032(9) -0.0027(10) 0.0003(11)
O4 0.0294(13) 0.0270(12) 0.0664(18) 0.0031(10) 0.0083(12) 0.0015(12)
O5 0.0482(19) 0.088(3) 0.094(3) -0.0116(18) -0.0053(18) 0.059(2)
O6 0.092(3) 0.073(2) 0.0518(19) -0.040(2) -0.0033(18) 0.0070(18)
O7 0.0530(19) 0.069(2) 0.073(2) 0.0229(17) 0.0087(16) -0.0075(19)
Si1 0.0291(4) 0.0282(4) 0.0349(4) 0.0042(4) 0.0066(3) -0.0028(4)
S1 0.0200(3) 0.0256(4) 0.0333(4) 0.0017(3) 0.0019(3) -0.0027(3)
S2 0.0404(5) 0.0408(5) 0.0434(5) -0.0072(4) -0.0063(3) 0.0111(4)
F1 0.058(2) 0.075(2) 0.185(5) 0.0069(16) 0.063(3) 0.003(3)
F2 0.089(2) 0.074(2) 0.0463(14) -0.0234(17) 0.0077(13) -0.0024(14)
F3 0.106(3) 0.0572(19) 0.120(3) -0.0416(19) 0.052(2) -0.047(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 120.7(3) ?
N1 C1 N3 . . 119.5(3) ?
N2 C1 N3 . . 119.8(3) ?
N1 C2 C8 . . 107.9(3) ?
N1 C2 C3 . . 108.6(3) ?
C8 C2 C3 . . 114.7(3) ?
N1 C2 H2 . . 108.5 ?
C8 C2 H2 . . 108.5 ?
C3 C2 H2 . . 108.5 ?
C4 C3 C2 . . 108.2(3) ?
C4 C3 H3A . . 110.1 ?
C2 C3 H3A . . 110.1 ?
C4 C3 H3B . . 110.1 ?
C2 C3 H3B . . 110.1 ?
H3A C3 H3B . . 108.4 ?
N2 C4 C3 . . 110.0(3) ?
N2 C4 H4A . . 109.7 ?
C3 C4 H4A . . 109.7 ?
N2 C4 H4B . . 109.7 ?
C3 C4 H4B . . 109.7 ?
H4A C4 H4B . . 108.2 ?
N2 C5 C6 . . 111.7(3) ?
N2 C5 H5A . . 109.3 ?
C6 C5 H5A . . 109.3 ?
N2 C5 H5B . . 109.3 ?
C6 C5 H5B . . 109.3 ?
H5A C5 H5B . . 107.9 ?
C7 C6 C5 . . 107.7(4) ?
C7 C6 H6A . . 110.2 ?
C5 C6 H6A . . 110.2 ?
C7 C6 H6B . . 110.2 ?
C5 C6 H6B . . 110.2 ?
H6A C6 H6B . . 108.5 ?
N3 C7 C6 . . 109.1(3) ?
N3 C7 H7A . . 109.9 ?
C6 C7 H7A . . 109.9 ?
N3 C7 H7B . . 109.9 ?
C6 C7 H7B . . 109.9 ?
H7A C7 H7B . . 108.3 ?
O1 C8 C2 . . 107.3(3) ?
O1 C8 H8A . . 110.3 ?
C2 C8 H8A . . 110.3 ?
O1 C8 H8B . . 110.3 ?
C2 C8 H8B . . 110.3 ?
H8A C8 H8B . . 108.5 ?
Si1 C9 H9A . . 109.5 ?
Si1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Si1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
Si1 C10 H10A . . 109.5 ?
Si1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
Si1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C13 . . 107.9(4) ?
C12 C11 C14 . . 108.2(4) ?
C13 C11 C14 . . 108.9(5) ?
C12 C11 Si1 . . 110.6(3) ?
C13 C11 Si1 . . 111.3(3) ?
C14 C11 Si1 . . 109.9(3) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C20 C15 C16 . . 122.2(3) ?
C20 C15 S1 . . 118.3(2) ?
C16 C15 S1 . . 119.4(2) ?
C17 C16 C15 . . 115.8(3) ?
C17 C16 C23 . . 117.5(3) ?
C15 C16 C23 . . 126.7(3) ?
C18 C17 C16 . . 121.6(3) ?
C18 C17 C21 . . 108.1(3) ?
C16 C17 C21 . . 130.3(3) ?
O4 C18 C17 . . 113.6(3) ?
O4 C18 C19 . . 122.7(3) ?
C17 C18 C19 . . 123.7(3) ?
C18 C19 C20 . . 116.7(3) ?
C18 C19 C24 . . 120.0(3) ?
C20 C19 C24 . . 123.2(3) ?
C19 C20 C15 . . 119.9(3) ?
C19 C20 C25 . . 116.6(3) ?
C15 C20 C25 . . 123.5(3) ?
C17 C21 C22 . . 103.2(3) ?
C17 C21 H21A . . 111.1 ?
C22 C21 H21A . . 111.1 ?
C17 C21 H21B . . 111.1 ?
C22 C21 H21B . . 111.1 ?
H21A C21 H21B . . 109.1 ?
O4 C22 C27 . . 106.8(3) ?
O4 C22 C26 . . 106.0(3) ?
C27 C22 C26 . . 112.8(3) ?
O4 C22 C21 . . 105.4(3) ?
C27 C22 C21 . . 113.1(4) ?
C26 C22 C21 . . 111.9(4) ?
C16 C23 H23A . . 109.5 ?
C16 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C16 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C19 C24 H24A . . 109.5 ?
C19 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C19 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C20 C25 H25A . . 109.5 ?
C20 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C20 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C22 C26 H26A . . 109.5 ?
C22 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C22 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C22 C27 H27A . . 109.5 ?
C22 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C22 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
F2 C28 F1 . . 106.7(4) ?
F2 C28 F3 . . 108.3(5) ?
F1 C28 F3 . . 106.9(4) ?
F2 C28 S2 . . 113.6(3) ?
F1 C28 S2 . . 110.0(4) ?
F3 C28 S2 . . 111.1(3) ?
C1 N1 C2 . . 125.4(3) ?
C1 N1 H1 . . 117.3 ?
C2 N1 H1 . . 117.3 ?
C1 N2 C5 . . 123.7(3) ?
C1 N2 C4 . . 119.1(3) ?
C5 N2 C4 . . 115.9(3) ?
C1 N3 C7 . . 118.3(3) ?
C1 N3 S1 . . 126.9(2) ?
C7 N3 S1 . . 114.3(2) ?
C8 O1 Si1 . . 125.5(2) ?
C18 O4 C22 . . 108.0(3) ?
O1 Si1 C10 . . 109.86(19) ?
O1 Si1 C9 . . 109.10(17) ?
C10 Si1 C9 . . 108.9(2) ?
O1 Si1 C11 . . 103.67(15) ?
C10 Si1 C11 . . 113.55(19) ?
C9 Si1 C11 . . 111.59(19) ?
O3 S1 O2 . . 118.63(16) ?
O3 S1 N3 . . 104.99(15) ?
O2 S1 N3 . . 108.02(14) ?
O3 S1 C15 . . 109.86(15) ?
O2 S1 C15 . . 110.96(15) ?
N3 S1 C15 . . 103.06(15) ?
O5 S2 O7 . . 114.6(2) ?
O5 S2 O6 . . 116.5(2) ?
O7 S2 O6 . . 113.6(3) ?
O5 S2 C28 . . 104.1(3) ?
O7 S2 C28 . . 103.2(2) ?
O6 S2 C28 . . 102.5(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.323(4) ?
C1 N2 . 1.324(4) ?
C1 N3 . 1.380(4) ?
C2 N1 . 1.466(4) ?
C2 C8 . 1.503(5) ?
C2 C3 . 1.519(5) ?
C2 H2 . 1.0000 ?
C3 C4 . 1.506(5) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 N2 . 1.468(5) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 N2 . 1.462(4) ?
C5 C6 . 1.510(7) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.503(6) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 N3 . 1.486(4) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 O1 . 1.428(4) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 Si1 . 1.867(4) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 Si1 . 1.854(4) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C11 C12 . 1.521(6) ?
C11 C13 . 1.523(6) ?
C11 C14 . 1.525(6) ?
C11 Si1 . 1.878(4) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 H13A . 0.9800 ?
C13 H13B . 0.9800 ?
C13 H13C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 C20 . 1.416(4) ?
C15 C16 . 1.421(4) ?
C15 S1 . 1.781(3) ?
C16 C17 . 1.388(5) ?
C16 C23 . 1.511(4) ?
C17 C18 . 1.378(5) ?
C17 C21 . 1.503(5) ?
C18 O4 . 1.361(4) ?
C18 C19 . 1.383(5) ?
C19 C20 . 1.402(5) ?
C19 C24 . 1.508(4) ?
C20 C25 . 1.514(4) ?
C21 C22 . 1.533(6) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 O4 . 1.478(4) ?
C22 C27 . 1.504(6) ?
C22 C26 . 1.520(6) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 F2 . 1.330(6) ?
C28 F1 . 1.335(6) ?
C28 F3 . 1.336(5) ?
C28 S2 . 1.798(5) ?
N1 H1 . 0.8800 ?
N3 S1 . 1.686(3) ?
O1 Si1 . 1.656(3) ?
O2 S1 . 1.429(2) ?
O3 S1 . 1.415(2) ?
O5 S2 . 1.426(4) ?
O6 S2 . 1.441(4) ?
O7 S2 . 1.428(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
N1 H1 O1 . 0.88 2.36 2.712(4) 104.2 yes
N1 H1 O2 . 0.88 2.07 2.700(4) 127.3 yes
C3 H3B O7 1_455 0.99 2.36 3.229(5) 146.3 yes
C5 H5B F1 2_645 0.99 2.43 3.239(6) 138.9 yes
C24 H24A O4 . 0.98 2.42 2.877(4) 108.2 yes
C25 H25B O2 . 0.98 2.21 3.022(5) 139.1 yes
C7 H7A O5 2_745 0.99 2.60 3.433(5) 142.1 yes
C24 H24B O6 2_645 0.98 2.53 3.462(5) 158.7 yes

_cod_database_fobs_code 2023041