#------------------------------------------------------------------------------
#$Date: 2024-04-06 01:42:10 +0200 (Sat, 06 Apr 2024) $
#$Revision: 291115 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/30/2023040.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_2023040
loop_
_publ_author_name
'Kraft, Bradley M.'
'Brennessel, William W.'
'Andrews, Jordan W.'
'Viggiani, Michael T.'
'Kittrell, Nathan F.'
'Heckman, Matthew T.'
_publ_section_title
;
 Synthesis and crystal structures of
 bis-[1-oxopyridin-2-olato(1-)]bis-(penta-fluoro-phen-yl)silicon(IV)-tetra-hydro-furan-pentane
 (2/1/1), bis-[1-oxopyridin-2-olato(1-)]bis-(<i>p</i>-tol-yl)silicon(IV),
 and dimesitylbis[1-oxopyridin-2-olato(1-)]silicon(IV).
;
_journal_coeditor_code           EE2004
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              318
_journal_page_last               324
_journal_paper_doi               10.1107/S2056989024001543
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H30 N2 O4 Si'
_chemical_formula_sum            'C28 H30 N2 O4 Si'
_chemical_formula_weight         486.63
_chemical_name_common
;
Bis[1-oxopyridin-2-olato(1-)]bis(2,4,6-trimethylphenyl)silicon(IV)
;
_chemical_name_systematic
;
Dimesitylbis[1-oxopyridin-2-olato(1-)]silicon(IV)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5710(2)
_cell_length_b                   12.68898(19)
_cell_length_c                   15.3580(2)
_cell_measurement_reflns_used    11827
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.9300
_cell_measurement_theta_min      4.5080
_cell_volume                     2449.80(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22120
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.689
_diffrn_reflns_theta_min         4.520
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.154
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.249
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1985 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack   -0.034(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0363P)^2^+0.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                4847
_reflns_number_total             5138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ee2004sup1.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 2023038--2023040.cif.'
_cod_original_cell_volume        2449.80(7)
_cod_database_code               2023040
_cod_database_fobs_code          2023040
_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   0.899
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_file
;
   0   0  -1 13.0334 18.8850   1
   0   0  -2 4316.10 215.768   1
   0   0  -3 19.9999 63.4372   1
   0   0  -4 19164.0 907.193   1
   0   0  -5 69.3348 78.8616   1
   0   0  -6 1391.38 132.815   1
   0   0  -7 51.9599 91.9579   1
   0   0  -7 6.03480 53.4055  21
   0   0  -8 18845.2 931.181   1
   0   0  -8 18548.6 891.032  21
   0   0  -9 14.4461 105.885   1
   0   0  -9 7.43851 48.7018  21
   0   0 -10 22557.7 1046.11  15
   0   0 -10 23147.0 1134.32   1
   0   0 -10 23814.3 1079.67  29
   0   0 -10 21023.2 1069.08  21
   0   0 -11-18.7955 40.6062  12
   0   0 -11 38.7043 51.8143  15
   0   0 -11 94.2796 110.418   1
   0   0 -11-9.40202 99.2552  29
   0   0  11-90.0835 155.628  22
   0   0 -12 1754.91 117.825  15
   0   0 -12 1837.18 207.893   1
   0   0 -12 1751.91 107.981  12
   0   0  12 1721.55 255.413  22
   0   0 -13-3.61711 44.4319  12
   0   0 -13-23.7128 53.7811  15
   0   0 -13-67.2266 122.163   1
   0   0 -13 54.8474 95.5079  26
   0   0  13 35.0542 161.197  22
   0   0 -14 1004.70 130.091  26
   0   0 -14 1021.96 77.6029  12
   0   0 -14 892.314 84.6821  15
   0   0 -15 80.8447 48.6475  15
   0   0 -15 71.5558 65.8502   3
   0   0 -15-35.3660 91.1990  26
   0   0 -16 111.308 46.0921  15
   0   0 -16 92.1786 89.7255  26
   0   0 -16 114.384 59.2956   3
   0   0 -17 8.33915 50.3372   3
   0   0 -18 25.7192 40.6129   3
   0   0  19 14.3608 40.5136  32
   0   0 -19 21.5893 40.5942  14
   0  -1   0 22.7029 25.1750  19
   0  -1  -1 160660. 7085.19   6
   0   1  -1 153447. 7084.27   1
   0  -1   1 155421. 7081.10  23
   0  -1   1 154763. 7096.31  18
   0   1  -2 1808.88 103.888   1
   0  -1  -2 1820.70 99.3843  21
   0  -1   2 1721.35 84.1146  23
   0   1  -3 13964.5 696.618   1
   0  -1  -3 15388.6 690.582  21
   0   1  -4 167.996 76.8150   1
   0  -1  -4 288.951 55.4595  21
   0   1  -5 5487.81 300.264   1
   0  -1  -5 5572.41 283.066  21
   0   1  -6 120.612 88.4700   1
   0  -1  -6 96.2264 56.7735  21
   0   1  -7 19978.6 939.314   1
   0  -1  -7 18592.1 905.370  21
   0   1  -8 2081.53 176.826   1
   0  -1  -8 1697.97 128.299  21
   0   1  -9 12722.5 640.291   1
   0   1  -9 11515.5 589.199  21
   0   1 -10 2191.61 208.080   1
   0  -1 -10 2130.65 125.753  33
   0  -1 -10 1936.16 126.649  15
   0  -1 -10 2099.65 119.661  12
   0   1 -10 2266.13 146.460  21
   0  -1  10 2260.65 253.524  22
   0   1 -11 11415.0 550.516  15
   0  -1 -11 11337.5 554.586  15
   0   1 -11 11746.1 647.633   1
   0  -1 -11 11771.8 546.393  12
   0   1  11 11347.7 689.585  22
   0  -1  11 11280.3 713.981  22
   0  -1 -12 168.335 47.9273  12
   0  -1 -12 167.156 61.7407  15
   0   1 -12 158.138 53.9917  15
   0   1 -12 125.772 120.913   1
   0  -1 -12 192.911 87.5279  26
   0   1  12 60.5540 144.951  22
   0  -1  12 252.292 178.824  22
   0  -1 -13 3073.06 168.070  12
   0   1 -13 3005.27 170.674  15
   0  -1 -13 2836.95 175.298  15
   0   1 -13 3164.75 276.852   1
   0  -1 -13 3097.58 204.018  26
   0  -1  13 3620.01 350.011  22
   0  -1 -14 1990.82 115.632  12
   0  -1 -14 1660.68 121.003  15
   0   1 -14 1743.58 115.965  15
   0   1 -14 1721.09 167.944  26
   0  -1 -14 2058.93 161.727  26
   0   1 -15 6067.04 302.850   3
   0   1 -15 5776.05 331.529  26
   0  -1 -15 5580.46 320.478  26
   0  -1 -15 5781.20 287.209  12
   0   1 -15 5769.08 289.336  15
   0  -1 -15 5524.73 293.395  15
   0  -1 -16 636.955 68.6216  15
   0   1 -16 755.429 82.3003   3
   0   1 -16 768.300 114.711  26
   0  -1 -16 735.206 98.8928  26
   0   1 -17 867.405 76.5288   3
   0   1 -17 843.470 101.065  26
   0   1 -18 243.603 44.8168   3
   0   1  18 229.243 63.3198  32
   0   1  19-14.2043 35.6187  32
   0  -1  19-21.1623 43.0043  32
   0  -1 -19 71.3871 39.4672  14
   0  -2   0 76803.0 3518.07  22
   0  -2   0 77345.2 3518.61  19
   0  -2   1 49518.5 2273.57  22
   0  -2   1 50342.5 2280.05  18
   0   2  -1 48678.6 2245.54   1
   0  -2  -1 49466.8 2247.86   5
   0  -2  -1 48287.3 2245.19   1
   0  -2  -1 50994.4 2246.64   6
   0  -2   2 77169.4 3422.70  18
   0  -2  -2 72956.5 3394.68   1
   0   2  -2 75114.9 3395.61   1
   0  -2  -3 11778.8 554.519   1
   0   2  -3 11428.1 554.041   1
   0   2  -4 14799.4 707.920   1
   0  -2  -4 14774.3 708.373   1
   0  -2  -5 76.0246 71.5257   1
   0   2  -5 69.6234 74.5098   1
   0  -2  -6 4201.21 249.219   1
   0   2  -6 3982.35 246.624   1
   0   2  -7 533.096 103.540   1
   0  -2  -7 248.516 94.1874   1
   0   2  -8 1391.88 157.328   1
   0  -2  -8 1769.19 164.521   1
   0   2  -9 1878.79 150.343  29
   0  -2  -9 1821.75 177.545   1
   0   2  -9 1962.56 185.344   1
   0  -2 -10 2305.93 127.161  12
   0   2 -10 2159.86 205.396   1
   0  -2 -10 2243.17 205.006   1
   0  -2 -10 2601.59 136.381  33
   0  -2 -10 2322.93 137.625  15
   0   2 -10 1954.00 171.518  29
   0  -2 -10 2151.78 126.301  24
   0   2 -10 2032.81 152.639  21
   0  -2  10 2099.07 265.681  22
   0  -2 -11 56.9180 43.6247  12
   0  -2 -11 4.84280 56.8440  15
   0  -2 -11-18.6081 112.544   1
   0   2 -11 37.8241 103.104   1
   0   2 -11 130.332 102.253  29
   0  -2 -11 40.6962 71.9766  26
   0  -2  11 179.026 160.141  22
   0   2  11-24.8956 130.398  22
   0  -2 -11-20.6356 40.3754  24
   0  -2 -12 8635.31 422.426  12
   0  -2 -12 8820.38 433.782  15
   0  -2 -12 9593.37 536.066   1
   0   2 -12 8981.19 534.824   1
   0  -2 -12 8381.30 447.313  26
   0   2 -12 8678.27 476.807  29
   0  -2  12 8769.83 619.687  22
   0  -2 -13 258.088 52.9761  12
   0  -2 -13 160.439 67.0975  15
   0  -2 -13 239.983 125.007   1
   0   2 -13 510.330 143.741   1
   0  -2 -13 225.284 85.6145  26
   0  -2  13 329.770 176.627  22
   0  -2 -14 1238.83 92.6891  12
   0  -2 -14 1163.08 101.253  15
   0  -2 -14 1214.53 123.056  26
   0  -2  14 1232.91 240.885  22
   0   2 -15 26.1251 62.2209   3
   0  -2 -15 41.0958 71.3872  26
   0   2 -15 94.2345 106.154  26
   0  -2 -15-7.29931 44.2536  12
   0  -2 -15 77.2486 59.7682  15
   0  -2 -16 74.3892 51.2219  15
   0   2 -16-8.28396 89.9274  26
   0   2 -16 74.0155 58.7928   3
   0   2 -17 317.256 88.5054  26
   0  -2 -17 259.785 56.1568   3
   0   2 -17 298.704 52.9086   3
   0   2  18 1144.03 91.2729  32
   0  -2  18 1445.95 106.547  32
   0  -2 -18 1217.00 98.1900  14
   0   2 -18 1225.75 99.0567  26
   0  -2 -18 1326.20 84.8841   3
   0  -2  19 102.604 44.2838  32
   0  -2 -19 29.6982 34.1883  14
   0  -3   0 38.2665 72.6673  19
   0  -3  -1 6414.87 303.183   5
   0  -3  -1 6518.49 298.318   6
   0  -3   1 6117.79 329.718  19
   0  -3   1 6139.49 345.543  22
   0  -3   1 5635.08 356.271  18
   0   3  -2 341.672 46.9446   1
   0  -3  -2 205.707 43.3357   1
   0  -3   2 285.575 109.484  22
   0  -3   2 322.742 114.013  18
   0  -3  -3 14107.4 661.933   1
   0   3  -3 13885.9 662.104   1
   0  -3   3 14126.3 706.089  18
   0  -3  -4 21037.3 1022.50   1
   0   3  -4 22725.5 1025.69   1
   0  -3   4 21595.1 1062.04  18
   0  -3  -5 473.894 82.1654   1
   0   3  -5 631.312 88.3818   1
   0  -3   5 525.920 118.518  18
   0  -3  -6 521.518 97.0868   1
   0   3  -6 456.498 89.6280   1
   0   3  -7 3300.60 230.877   1
   0  -3  -7 3803.33 235.356   1
   0  -3  -8 122.946 85.7153   1
   0   3  -8-12.4026 91.4101   1
   0  -3   8-26.3548 170.242  22
   0  -3  -9 3386.51 184.637  12
   0  -3  -9 3744.85 257.463   1
   0   3  -9 3491.85 251.938   1
   0  -3  -9 3807.11 190.964  33
   0  -3  -9 3694.69 193.849  15
   0   3  -9 3549.81 227.030  29
   0  -3   9 3296.45 331.833  22
   0  -3 -10 3997.80 212.959  12
   0   3 -10 3758.16 289.180   1
   0  -3 -10 4261.10 294.850   1
   0  -3 -10 4634.70 221.558  33
   0  -3 -10 4126.17 223.262  15
   0  -3 -10 4057.28 214.094  24
   0   3 -10 4214.29 260.839  29
   0  -3  10 4354.18 399.441  22
   0  -3  10 3709.67 317.420  18
   0  -3 -11 681.360 66.5265  12
   0  -3 -11 741.964 77.2306  15
   0  -3 -11 646.974 132.570   1
   0   3 -11 691.732 139.832   1
   0   3 -11 640.448 124.458  29
   0  -3  11 506.440 202.173  22
   0  -3 -11 695.268 68.6945  24
   0  -3 -12 10862.2 521.797  12
   0  -3 -12 11034.9 533.245  15
   0  -3 -12 10203.7 618.011   1
   0   3 -12 11425.9 627.702   1
   0  -3 -12 10483.1 521.140  24
   0   3 -12 11732.4 576.847  29
   0  -3  12 11807.6 756.262  22
   0  -3 -13 40.9797 50.3456  12
   0  -3 -13 33.5197 65.7076  15
   0  -3 -13 7.77928 46.6888  24
   0   3 -13-80.4718 113.318  29
   0  -3  13 132.322 194.433  22
   0  -3 -14 669.457 82.2590  15
   0  -3 -14 466.589 78.6262   3
   0  -3 -14 612.776 69.8434  12
   0  -3  14 479.721 196.807  22
   0   3 -15 1983.52 136.922   3
   0  -3 -15 2227.76 142.435   3
   0   3 -15 2208.13 178.898  26
   0  -3 -15 2076.99 128.832  12
   0  -3 -15 2432.25 143.309  15
   0   3 -16 193.584 55.5362   3
   0  -3 -16 141.141 56.7393   3
   0  -3 -16 217.002 55.0208  15
   0   3 -16 162.586 90.9059  26
   0  -3 -16 181.033 45.6463  12
   0   3  17 2171.96 134.173  32
   0  -3 -17 2074.59 145.872  14
   0   3 -17 2054.67 152.618  26
   0  -3 -17 2190.46 128.596   3
   0   3 -17 2207.29 125.823   3
   0   3 -18 397.644 67.5804  26
   0   3  18 300.530 44.1393  32
   0  -3 -18 313.598 61.7953  14
   0  -3  19 354.341 44.5524  32
   0  -3 -19 333.621 39.7881  14
   0  -4   0 9624.94 490.030  19
   0  -4   1 762.739 110.624  19
   0  -4   1 709.220 118.628  22
   0  -4   2 768.669 125.460  22
   0  -4   2 630.305 134.662  18
   0   4  -2 725.739 53.7762   1
   0  -4   3 1072.60 155.222  22
   0  -4   3 1106.12 153.518  18
   0   4  -3 1126.14 84.9166   1
   0  -4  -3 1298.61 85.2279   1
   0  -4   4 29707.9 1429.02  18
   0  -4   4 28455.9 1436.16  22
   0   4  -4 29811.1 1367.80   1
   0  -4  -4 29167.1 1366.08   1
   0  -4   5 3470.04 260.427  18
   0   4  -5 3478.78 200.029   1
   0  -4  -5 3000.50 194.281   1
   0  -4   6 5028.89 333.755  18
   0   4  -6 5102.48 282.365   1
   0  -4  -6 4449.42 272.159   1
   0  -4   7 2932.10 297.076  22
   0  -4   7 2973.28 263.169  18
   0   4  -7 3619.95 225.898   1
   0  -4  -7 3441.59 222.335   1
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   2  -6  -8 2018.31 130.022  24
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   2  -7  -7 1405.16 92.1635  12
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   2  -7 -10 3318.66 207.143  14
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   2  -7 -10 3605.88 194.376  24
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   2  -7 -11 47.9541 57.1167  12
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   2  -7 -11 88.0386 81.6498  14
   2  -7 -11 16.1539 71.9299  24
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   2  -7 -12 1509.04 105.894  12
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   2  -7 -12 1521.71 131.400  14
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   2  -7 -13 248.115 88.4465  14
  -2   7 -14 426.801 105.834  29
   2  -7 -14 455.105 94.6446  35
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   2  -7 -14 446.262 79.5714  14
   2  -7 -15 176.903 61.0833  14
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   2  -7 -16 1524.60 101.804  14
   2  -7 -17 119.822 32.8360  14
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   3  -8 -11 1898.84 123.649  12
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   3  -8 -12 874.941 123.672  35
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   3  -8 -12 942.091 99.6714  14
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   3  -8 -13 577.406 81.7571  14
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   3  -8 -14 609.724 76.0324  14
   3  -8 -15 156.006 47.7961  14
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   3  -8 -16 107.897 30.2344  14
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   4   1  -2 439.569 96.9026   5
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   4   2  -8 4374.95 233.546  26
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   4   2  -6 2386.95 202.511   6
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   4   2  -4 40563.7 1913.92   6
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   4   3  -9 4637.11 331.594   1
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   4   3  -5 9080.43 489.843   6
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   4   3  -3 727.253 104.232   6
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   4  -3   0 400.114 67.3691  19
   4  -3   0 491.856 88.7094  23
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   4   3   0 410.828 65.2185   5
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   4  -3  -1 37501.4 1705.68  23
   4   3   1 36157.7 1684.75   5
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   4  -3  -3 831.644 98.5560  23
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   4  -3  -3 601.811 118.662   5
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   4  -3  -5 8795.62 510.763   6
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   4  -3  -6 5486.67 361.530   6
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   4  -3  -7 7082.08 475.377   6
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   4  -3  -8 2874.63 157.383  12
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   4  -3  -9 4404.31 316.189   1
   4  -3  -9 4596.47 233.171  12
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   4  -3 -10 1988.80 202.392   1
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   4  -3 -10 2013.71 122.812  12
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   4  -3 -11 345.670 133.658   1
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   4  -3 -11 338.847 61.4048  12
   4  -3 -12 795.358 159.259   1
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   4  -3 -13 6352.51 424.676   1
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   4  -3 -16 1022.01 94.3036  14
   4  -3 -17 4119.24 209.930  14
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   4   4 -16 711.268 103.950  26
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   4   4 -15 1660.43 153.122  26
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   4   4 -14-9.74493 108.028  26
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   4   4 -13 2282.84 186.462  26
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   4   4 -12 2971.37 256.477   1
   4   4 -12 2435.46 202.147  26
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   4   4 -11 1615.53 192.257   1
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   4   4 -11 1658.06 165.741  26
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   4   4 -10 2794.97 247.114   1
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   4   4 -10 2711.66 209.271  26
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   4   4  -9 3043.12 250.783   1
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   4   4  -9 2854.15 209.095  26
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   4   4  -8 1488.98 170.478   1
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   4   4  -8 1384.65 134.760  26
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   7   3 -11 4134.59 324.325   1
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   7   3 -10 916.094 163.033   1
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   7   3   0 811.111 115.230   5
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   7  -3  -1 2382.51 221.408   5
   7   3   1 2047.40 178.590   5
   7  -3  -1 2103.70 193.732  23
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   7   3   2 3332.68 228.235   5
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   7  -3  -3 655.595 111.443  23
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   7  -3  -5 1796.89 161.564  23
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   7  -3  -6 3787.89 310.404   6
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   7  -3  -7 816.373 173.024   6
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   7  -5   6 640.546 116.146  23
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   7  -5   5 1033.15 132.558  23
   7  -5   5 927.365 132.674  19
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   7  -5   4 993.914 133.116  19
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   7  -5   2 1104.37 124.095  19
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   7  -5  -1 3338.88 213.159  35
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   7  -5  -1 2739.80 264.632   5
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   7 -14   1 715.437 49.8756  10
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   8   2  -7 7427.62 501.033   6
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   8   2   0 7652.78 447.510   5
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   8   2   1 4802.24 303.976   5
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   8   2   2 2919.22 245.714   5
   8  -2  -2 3320.05 269.655   5
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   8  -2  -2 3841.21 253.024  23
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   8  -2  -3 5707.30 389.094   5
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   8  -2  -3 5928.52 346.985  23
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   8  -2  -4 307.137 101.114  23
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   8  -2  -5 4224.89 265.679  23
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   8  -2  -6 1089.24 129.322  23
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   8  -2 -10 2328.15 258.433   1
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   8  -7  -4 10766.5 534.808  35
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   8  -7  -5 2146.67 229.390   6
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   8  -7 -11 386.681 112.056  35
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   8  -7 -12 1345.42 131.118  35
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   9  -6  -3 430.486 127.524  35
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 -15   0   4 15.5727 47.8554  13
 -15   0  -5 156.386 32.8974  27
 -15   0  -5 226.615 34.9337  33
 -15   0   5 281.411 46.7010  13
 -15   0   6 69.4878 32.9424  13
 -15  -1  -6 792.274 49.9681  27
 -15  -1  -6 792.460 50.8191  33
 -15   1   6 851.716 57.6324  13
 -15  -1  -5 684.704 52.6169  27
 -15  -1  -5 694.102 54.5646  33
 -15   1   5 842.015 64.3074  13
 -15   1   4 151.310 45.4354  13
 -15   1   3 265.210 55.4371  13
 -15   1   2 1959.60 122.415  13
 -15  -1  -1 295.462 32.0779  11
 -15   1   1 309.149 61.8345  13
 -15  -1   0 465.658 39.4629  11
 -15  -1   1 382.878 35.5713  11
 -15   1  -1 219.277 55.2238  25
 -15  -1   2 1939.82 99.1899  11
 -15   1  -2 1754.04 113.524  25
 -15  -1   3 247.078 30.9698  11
 -15   1  -3 237.939 47.9705  25
 -15   1  -4 131.267 42.5329  25
 -15   1  -5 754.276 48.9226  27
 -15   1  -5 674.348 47.9640  33
 -15  -2  -6 1059.16 61.6234  33
 -15  -2  -5 69.4795 28.8159  27
 -15  -2  -5 40.7727 29.5510  33
 -15   2   5 33.7475 33.4085  13
 -15   2   4 127.619 42.3791  13
 -15  -2  -4 143.481 35.0996  27
 -15  -2  -3 145.143 26.9047  11
 -15   2   3 137.960 45.4716  13
 -15   2   2 1854.11 113.503  13
 -15  -2  -2 1938.37 98.0986  11
 -15   2   2 1696.17 111.676  25
 -15   2   1 589.501 65.6694  13
 -15  -2  -1 607.907 46.2615  11
 -15   2   1 535.226 67.8853  25
 -15  -2   0 38.1324 29.4075  11
 -15   2   0 54.2486 52.3139  25
 -15  -2   1 596.404 65.3256  13
 -15  -2   1 696.370 49.8675  11
 -15   2  -1 609.201 68.9020  25
 -15  -2   2 2093.18 119.533  13
 -15  -2   2 2021.60 106.046  11
 -15   2  -2 1835.70 120.115  25
 -15  -2   3 128.513 44.9588  13
 -15  -2   3 45.1950 28.6856  11
 -15   2  -3 117.330 49.2575  25
 -15  -2   4 151.264 42.7613  13
 -15   2  -4 141.060 47.9159  25
 -15  -2   5 39.1385 34.1069  13
 -15   2  -5 11.5434 36.5464  25
 -15  -3  -5 317.953 33.0018  27
 -15   3   4 379.827 40.3695  13
 -15  -3  -3 559.115 40.0217  11
 -15   3   3 431.834 49.1093  13
 -15  -3  -2 569.663 42.3841  11
 -15  -3  -2 447.812 45.8758  27
 -15  -3  -1 819.393 53.5964  11
 -15   3   1 648.270 71.2975  25
 -15  -3   0-29.6781 30.6292  11
 -15   3   0 54.5034 52.2102  25
 -15  -3   1 843.224 57.0905  11
 -15   3  -1 794.015 74.0891  25
 -15  -3   2 537.929 44.5626  11
 -15   3  -2 490.112 63.4849  25
 -15  -3   3 471.046 49.1458  13
 -15  -3   3 477.579 41.3383  11
 -15   3  -3 476.250 60.0772  25
 -15   3  -4 292.720 49.4470  25
 -15  -3   4 315.953 38.4342  13
 -15   3  -5 219.959 40.0116  25
 -15  -4  -4 302.030 33.0492  33
 -15  -4  -4 413.877 33.1812  27
 -15  -4  -3 272.828 33.9841  33
 -15  -4  -3 322.854 34.1515  27
 -15  -4  -3 335.545 31.1318  11
 -15  -4  -2 263.920 33.2039  27
 -15  -4  -2 302.534 32.3622  11
 -15  -4  -1 114.637 27.6748  27
 -15   4   1 154.555 48.8618  25
 -15  -4  -1 93.1269 28.9862  11
 -15  -4   0 48.5280 23.0207  27
 -15   4   0 118.346 48.7454  25
 -15  -4   0 134.916 29.9961  11
 -15   4  -1 74.0219 48.0532  25
 -15  -4   1 88.9239 28.8468  11
 -15   4  -2 290.918 51.5286  25
 -15  -4   2 295.245 33.9952  11
 -15  -4   3 236.212 30.8241  11
 -15  -4   4 540.631 38.0540  11
 -15  -5  -2 323.965 29.9101  11
 -15  -5  -1 301.442 30.6281  11
 -15  -5   0 327.688 31.5504  11
 -15  -5   1 350.769 32.3441  11
 -15  -5   2 218.569 26.6422  11
   0   0   0    0.00    0.00   0
TITL SJFBK101 in P2(1)2(1)2(1)
REM P2(1)2(1)2(1) (#19 in standard setting)
CELL 1.54184  12.570982  12.688981  15.358023  90.0000  90.0000  90.0000
ZERR    4.00   0.000225   0.000186   0.000247   0.0000   0.0000   0.0000
LATT -1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z+1/2
SYMM  x+1/2,-y+1/2,-z
SFAC C H N O Si
UNIT 112.00 120.00 8.00 16.00 4.00
REM  CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum              24327
_shelx_res_file
;
TITL sjfbk101_a.res in P2(1)2(1)2(1)
    sjfbk101.res
    created by SHELXL-2019/3 at 12:36:55 on 17-Oct-2023
REM Old TITL SJFBK101 in P2(1)2(1)2(1)
REM SHELXT solution in P2(1)2(1)2(1): R1 0.081, Rweak 0.021, Alpha 0.002
REM <I/s> 0.430 for 26 systematic absences, Orientation as input
REM Flack x = -0.020 ( 0.018 ) from 1994 Parsons' quotients
REM Formula found by SHELXT: C29 N O4 Si
CELL 1.54184 12.570982 12.688981 15.358023 90 90 90
ZERR 4 0.000225 0.000186 0.000247 0 0 0
LATT -1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,0.5-Z
SYMM 0.5+X,0.5-Y,-Z
SFAC C H N O Si
UNIT 112 120 8 16 4
EADP N1 C1'
EADP C1 N1'
EADP N2 C6'
EADP C6 N2'
EXYZ N1 C1'
EXYZ C1 N1'
EXYZ N2 C6'
EXYZ C6 N2'
L.S. 12
PLAN  1
SIZE 0.094 0.066 0.058
TEMP -173
CONF
BOND $H
list 4
MORE -1
fmap 2
acta 149.008
REM <olex2.extras>
REM <HklSrc "%.\\SJFBK101.hkl">
REM </olex2.extras>
WGHT    0.036300    0.522100
FVAR       2.28043   0.68609   0.61629
SI1   5    0.740869    0.706020    0.611678    11.00000    0.02286    0.01434 =
         0.01690   -0.00056    0.00196   -0.00100
O1    4    0.856969    0.719195    0.530262    11.00000    0.02900    0.01697 =
         0.02043   -0.00215    0.00523   -0.00311
O2    4    0.748611    0.569574    0.582882    11.00000    0.02676    0.01729 =
         0.02026   -0.00195    0.00642   -0.00158
O3    4    0.658777    0.718364    0.503806    11.00000    0.02980    0.02119 =
         0.01928    0.00037   -0.00149   -0.00365
O4    4    0.736532    0.848353    0.605200    11.00000    0.02772    0.01690 =
         0.01877    0.00200   -0.00143   -0.00006
PART 1
N1    3    0.872890    0.628703    0.489038    21.00000    0.02140    0.01847 =
         0.01688    0.00004   -0.00056   -0.00058
N2    3    0.657459    0.816593    0.476040    31.00000    0.02175    0.02397 =
         0.02025    0.00221    0.00159   -0.00074
C1    1    0.814376    0.546570    0.519118    21.00000    0.02057    0.02075 =
         0.01498    0.00058   -0.00078    0.00020
PART 0
C2    1    0.827189    0.447463    0.484285    11.00000    0.02819    0.01855 =
         0.02261   -0.00034   -0.00382    0.00103
PART 1
AFIX  43
H2A   2    0.787040    0.389558    0.505675    21.00000   -1.20000
AFIX  43
PART 2
H2B   2    0.787040    0.389558    0.505675   -21.00000   -1.20000
AFIX   0
PART 0
C3    1    0.899440    0.433925    0.417750    11.00000    0.03274    0.02714 =
         0.02558   -0.00877   -0.00413    0.00847
AFIX  43
H3    2    0.909972    0.365897    0.393401    11.00000   -1.20000
AFIX   0
C4    1    0.957164    0.519453    0.385962    11.00000    0.02595    0.03841 =
         0.02035   -0.00434    0.00297    0.00561
AFIX  43
H4    2    1.006388    0.509933    0.339691    11.00000   -1.20000
AFIX   0
C5    1    0.942607    0.617371    0.421751    11.00000    0.02075    0.03121 =
         0.01646    0.00287    0.00022   -0.00187
PART 1
AFIX  43
H5A   2    0.980582    0.676479    0.399952    21.00000   -1.20000
AFIX  43
PART 2
H5B   2    0.980582    0.676479    0.399952   -21.00000   -1.20000
AFIX   0
PART 1
C6    1    0.700963    0.888063    0.531394    31.00000    0.01984    0.02159 =
         0.02080    0.00333    0.00143    0.00053
PART 0
C7    1    0.703214    0.993718    0.510740    11.00000    0.02652    0.02209 =
         0.03406    0.00445    0.00492    0.00027
PART 1
AFIX  43
H7A   2    0.735764    1.043126    0.548819    31.00000   -1.20000
AFIX  43
PART 2
H7B   2    0.735764    1.043126    0.548819   -31.00000   -1.20000
AFIX   0
PART 0
C8    1    0.657468    1.026329    0.433976    11.00000    0.03186    0.03206 =
         0.04122    0.01703    0.00742    0.00580
AFIX  43
H8    2    0.657349    1.098958    0.418960    11.00000   -1.20000
AFIX   0
C9    1    0.611025    0.952273    0.377926    11.00000    0.03321    0.04765 =
         0.02952    0.01720    0.00034    0.00753
AFIX  43
H9    2    0.578834    0.974765    0.325137    11.00000   -1.20000
AFIX   0
C10   1    0.612060    0.847851    0.399207    11.00000    0.02561    0.04302 =
         0.02043    0.00309    0.00007   -0.00236
PART 1
AFIX  43
H10   2    0.581545    0.797277    0.361044    31.00000   -1.20000
AFIX  43
PART 2
H10A  2    0.581545    0.797277    0.361044   -31.00000   -1.20000
AFIX   0
PART 0
C11   1    0.605451    0.693831    0.676072    11.00000    0.02019    0.01689 =
         0.01724    0.00070   -0.00031    0.00271
C12   1    0.583610    0.762683    0.747161    11.00000    0.02574    0.01853 =
         0.01711    0.00248   -0.00247    0.00507
C13   1    0.482827    0.766871    0.784793    11.00000    0.02996    0.02218 =
         0.01815    0.00049    0.00048    0.00721
AFIX  43
H13   2    0.471010    0.814780    0.831333    11.00000   -1.20000
AFIX   0
C14   1    0.399205    0.704214    0.757264    11.00000    0.02414    0.02551 =
         0.02611    0.00656    0.00367    0.00513
C15   1    0.420087    0.634178    0.689865    11.00000    0.02455    0.02132 =
         0.02604    0.00298   -0.00147   -0.00115
AFIX  43
H15   2    0.364703    0.589014    0.670402    11.00000   -1.20000
AFIX   0
C16   1    0.519393    0.627766    0.649741    11.00000    0.02512    0.01770 =
         0.02039    0.00270   -0.00036   -0.00041
C17   1    0.665110    0.834046    0.790194    11.00000    0.02696    0.02659 =
         0.02159   -0.00757    0.00043    0.00204
AFIX 137
H17A  2    0.716867    0.791058    0.822061    11.00000   -1.50000
H17B  2    0.629070    0.881774    0.830772    11.00000   -1.50000
H17C  2    0.701983    0.875357    0.745519    11.00000   -1.50000
AFIX   0
C18   1    0.290032    0.713037    0.797647    11.00000    0.02871    0.03785 =
         0.04363    0.00195    0.01086    0.00283
AFIX 137
H18A  2    0.296947    0.733539    0.858907    11.00000   -1.50000
H18B  2    0.253707    0.644859    0.793814    11.00000   -1.50000
H18C  2    0.248598    0.766439    0.766425    11.00000   -1.50000
AFIX   0
C19   1    0.526237    0.546158    0.577684    11.00000    0.02804    0.02220 =
         0.02727   -0.00353    0.00101   -0.00596
AFIX 137
H19A  2    0.556781    0.578532    0.525422    11.00000   -1.50000
H19B  2    0.454824    0.519629    0.564472    11.00000   -1.50000
H19C  2    0.571523    0.487629    0.596638    11.00000   -1.50000
AFIX   0
C20   1    0.842207    0.700065    0.708140    11.00000    0.02158    0.01576 =
         0.01862   -0.00111    0.00339    0.00150
C21   1    0.838772    0.614682    0.768421    11.00000    0.02051    0.01656 =
         0.02101   -0.00045    0.00559    0.00262
C22   1    0.901584    0.614997    0.843367    11.00000    0.02494    0.01818 =
         0.02226    0.00234    0.00374    0.00437
AFIX  43
H22   2    0.895115    0.558090    0.883212    11.00000   -1.20000
AFIX   0
C23   1    0.973166    0.695267    0.861952    11.00000    0.02348    0.02369 =
         0.02146    0.00025    0.00294    0.00262
C24   1    0.981778    0.775645    0.800910    11.00000    0.02254    0.02023 =
         0.02369   -0.00302    0.00354   -0.00178
AFIX  43
H24   2    1.032215    0.830141    0.810637    11.00000   -1.20000
AFIX   0
C25   1    0.919238    0.779495    0.725841    11.00000    0.02203    0.01632 =
         0.02111   -0.00069    0.00399    0.00084
C26   1    0.772073    0.515606    0.756472    11.00000    0.02763    0.01680 =
         0.02324    0.00275    0.00291   -0.00154
AFIX 137
H26A  2    0.699209    0.535362    0.740715    11.00000   -1.50000
H26B  2    0.771184    0.475396    0.810947    11.00000   -1.50000
H26C  2    0.802884    0.472274    0.710061    11.00000   -1.50000
AFIX   0
C27   1    1.039297    0.694320    0.943758    11.00000    0.03749    0.03482 =
         0.02809    0.00627   -0.00536   -0.00565
AFIX 137
H27A  2    0.997851    0.723939    0.991945    11.00000   -1.50000
H27B  2    1.103527    0.736728    0.934811    11.00000   -1.50000
H27C  2    1.059530    0.621677    0.957731    11.00000   -1.50000
AFIX   0
C28   1    0.941769    0.873839    0.667232    11.00000    0.02868    0.02085 =
         0.02598    0.00251   -0.00261   -0.00549
AFIX 137
H28A  2    0.934572    0.852709    0.606139    11.00000   -1.50000
H28B  2    1.014281    0.899187    0.677740    11.00000   -1.50000
H28C  2    0.890940    0.930276    0.680135    11.00000   -1.50000
AFIX   0
PART 2
C1'   1    0.872890    0.628703    0.489038   -21.00000    0.02140    0.01847 =
         0.01688    0.00004   -0.00056   -0.00058
N1'   3    0.814376    0.546570    0.519118   -21.00000    0.02057    0.02075 =
         0.01498    0.00058   -0.00078    0.00020
C6'   1    0.657459    0.816593    0.476040   -31.00000    0.02175    0.02397 =
         0.02025    0.00221    0.00159   -0.00074
N2'   3    0.700963    0.888063    0.531394   -31.00000    0.01984    0.02159 =
         0.02080    0.00333    0.00143    0.00053
HKLF 4
REM  sjfbk101_a.res in P2(1)2(1)2(1)
REM wR2 = 0.0787, GooF = S = 1.045, Restrained GooF = 1.045 for all data
REM R1 = 0.0316 for 4847 Fo > 4sig(Fo) and 0.0342 for all 5138 data
REM 324 parameters refined using 0 restraints
END
WGHT      0.0363      0.5220
REM Highest difference peak  0.266,  deepest hole -0.249,  1-sigma level  0.037
Q1    1   0.8011  0.6966  0.6586  11.00000  0.05    0.27
;
_shelx_res_checksum              39681
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
Si Si1 0.74087(5) 0.70602(4) 0.61168(4) 0.01803(13) Uani d 1 . .
O O1 0.85697(13) 0.71920(12) 0.53026(10) 0.0221(3) Uani d 1 . .
O O2 0.74861(14) 0.56957(11) 0.58288(10) 0.0214(3) Uani d 1 . .
O O3 0.65878(13) 0.71836(12) 0.50381(10) 0.0234(3) Uani d 1 . .
O O4 0.73653(13) 0.84835(11) 0.60520(10) 0.0211(3) Uani d 1 . .
N N1 0.87289(15) 0.62870(15) 0.48904(12) 0.0189(4) Uani d 0.69(3) A 1
N N2 0.65746(17) 0.81659(16) 0.47604(13) 0.0220(5) Uani d 0.62(3) B 1
C C1 0.81438(17) 0.54657(16) 0.51912(13) 0.0188(5) Uani d 0.69(3) A 1
C C2 0.8272(2) 0.44746(17) 0.48429(15) 0.0231(5) Uani d 1 . .
H H2A 0.787040 0.389558 0.505675 0.028 Uiso calc 0.69(3) A 1
H H2B 0.787040 0.389558 0.505675 0.028 Uiso calc 0.31(3) A 2
C C3 0.8994(2) 0.4339(2) 0.41775(17) 0.0285(5) Uani d 1 . .
H H3 0.909972 0.365897 0.393401 0.034 Uiso calc 1 . .
C C4 0.9572(2) 0.5195(2) 0.38596(16) 0.0282(5) Uani d 1 . .
H H4 1.006388 0.509933 0.339691 0.034 Uiso calc 1 . .
C C5 0.94261(18) 0.61737(19) 0.42175(15) 0.0228(4) Uani d 1 . .
H H5A 0.980582 0.676479 0.399952 0.027 Uiso calc 0.69(3) A 1
H H5B 0.980582 0.676479 0.399952 0.027 Uiso calc 0.31(3) A 2
C C6 0.70096(17) 0.88806(16) 0.53139(14) 0.0207(5) Uani d 0.62(3) B 1
C C7 0.7032(2) 0.99372(18) 0.51074(17) 0.0276(5) Uani d 1 . .
H H7A 0.735764 1.043126 0.548819 0.033 Uiso calc 0.62(3) B 1
H H7B 0.735764 1.043126 0.548819 0.033 Uiso calc 0.38(3) B 2
C C8 0.6575(2) 1.0263(2) 0.43398(19) 0.0350(6) Uani d 1 . .
H H8 0.657349 1.098958 0.418960 0.042 Uiso calc 1 . .
C C9 0.6110(2) 0.9523(2) 0.37793(18) 0.0368(6) Uani d 1 . .
H H9 0.578834 0.974765 0.325137 0.044 Uiso calc 1 . .
C C10 0.6121(2) 0.8479(2) 0.39921(16) 0.0297(5) Uani d 1 . .
H H10 0.581545 0.797277 0.361044 0.036 Uiso calc 0.62(3) B 1
H H10A 0.581545 0.797277 0.361044 0.036 Uiso calc 0.38(3) B 2
C C11 0.60545(17) 0.69383(16) 0.67607(13) 0.0181(4) Uani d 1 . .
C C12 0.58361(19) 0.76268(17) 0.74716(14) 0.0205(4) Uani d 1 . .
C C13 0.48283(19) 0.76687(19) 0.78479(14) 0.0234(5) Uani d 1 . .
H H13 0.471010 0.814780 0.831333 0.028 Uiso calc 1 . .
C C14 0.39920(19) 0.70421(19) 0.75726(15) 0.0253(5) Uani d 1 . .
C C15 0.42009(19) 0.63418(18) 0.68986(16) 0.0240(5) Uani d 1 . .
H H15 0.364703 0.589014 0.670402 0.029 Uiso calc 1 . .
C C16 0.51939(18) 0.62777(17) 0.64974(14) 0.0211(4) Uani d 1 . .
C C17 0.6651(2) 0.83405(19) 0.79019(15) 0.0250(5) Uani d 1 . .
H H17A 0.716867 0.791058 0.822061 0.038 Uiso calc 1 . .
H H17B 0.629070 0.881774 0.830772 0.038 Uiso calc 1 . .
H H17C 0.701983 0.875357 0.745519 0.038 Uiso calc 1 . .
C C18 0.2900(2) 0.7130(2) 0.7976(2) 0.0367(6) Uani d 1 . .
H H18A 0.296947 0.733539 0.858907 0.055 Uiso calc 1 . .
H H18B 0.253707 0.644859 0.793814 0.055 Uiso calc 1 . .
H H18C 0.248598 0.766439 0.766425 0.055 Uiso calc 1 . .
C C19 0.5262(2) 0.54616(18) 0.57768(16) 0.0258(5) Uani d 1 . .
H H19A 0.556781 0.578532 0.525422 0.039 Uiso calc 1 . .
H H19B 0.454824 0.519629 0.564472 0.039 Uiso calc 1 . .
H H19C 0.571523 0.487629 0.596638 0.039 Uiso calc 1 . .
C C20 0.84221(17) 0.70007(16) 0.70814(13) 0.0187(4) Uani d 1 . .
C C21 0.83877(18) 0.61468(17) 0.76842(14) 0.0194(4) Uani d 1 . .
C C22 0.90158(19) 0.61500(17) 0.84337(15) 0.0218(4) Uani d 1 . .
H H22 0.895115 0.558090 0.883212 0.026 Uiso calc 1 . .
C C23 0.97317(18) 0.69527(18) 0.86195(14) 0.0229(4) Uani d 1 . .
C C24 0.98178(18) 0.77565(19) 0.80091(15) 0.0222(4) Uani d 1 . .
H H24 1.032215 0.830141 0.810637 0.027 Uiso calc 1 . .
C C25 0.91924(17) 0.77949(18) 0.72584(14) 0.0198(4) Uani d 1 . .
C C26 0.77207(19) 0.51561(17) 0.75647(15) 0.0226(5) Uani d 1 . .
H H26A 0.699209 0.535362 0.740715 0.034 Uiso calc 1 . .
H H26B 0.771184 0.475396 0.810947 0.034 Uiso calc 1 . .
H H26C 0.802884 0.472274 0.710061 0.034 Uiso calc 1 . .
C C27 1.0393(2) 0.6943(2) 0.94376(16) 0.0335(6) Uani d 1 . .
H H27A 0.997851 0.723939 0.991945 0.050 Uiso calc 1 . .
H H27B 1.103527 0.736728 0.934811 0.050 Uiso calc 1 . .
H H27C 1.059530 0.621677 0.957731 0.050 Uiso calc 1 . .
C C28 0.9418(2) 0.87384(18) 0.66723(16) 0.0252(5) Uani d 1 . .
H H28A 0.934572 0.852709 0.606139 0.038 Uiso calc 1 . .
H H28B 1.014281 0.899187 0.677740 0.038 Uiso calc 1 . .
H H28C 0.890940 0.930276 0.680135 0.038 Uiso calc 1 . .
C C1' 0.87289(15) 0.62870(15) 0.48904(12) 0.0189(4) Uani d 0.31(3) A 2
N N1' 0.81438(17) 0.54657(16) 0.51912(13) 0.0188(5) Uani d 0.31(3) A 2
C C6' 0.65746(17) 0.81659(16) 0.47604(13) 0.0220(5) Uani d 0.38(3) B 2
N N2' 0.70096(17) 0.88806(16) 0.53139(14) 0.0207(5) Uani d 0.38(3) B 2
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
Si1 0.0229(3) 0.0143(2) 0.0169(3) -0.0010(2) 0.0020(2) -0.0006(2)
O1 0.0290(8) 0.0170(7) 0.0204(7) -0.0031(7) 0.0052(6) -0.0021(6)
O2 0.0268(8) 0.0173(6) 0.0203(7) -0.0016(6) 0.0064(7) -0.0020(5)
O3 0.0298(8) 0.0212(7) 0.0193(7) -0.0037(7) -0.0015(6) 0.0004(6)
O4 0.0277(8) 0.0169(6) 0.0188(7) -0.0001(6) -0.0014(7) 0.0020(6)
N1 0.0214(10) 0.0185(9) 0.0169(9) -0.0006(7) -0.0006(7) 0.0000(7)
N2 0.0218(10) 0.0240(10) 0.0202(9) -0.0007(8) 0.0016(8) 0.0022(8)
C1 0.0206(10) 0.0207(10) 0.0150(9) 0.0002(8) -0.0008(8) 0.0006(8)
C2 0.0282(12) 0.0185(10) 0.0226(10) 0.0010(9) -0.0038(9) -0.0003(8)
C3 0.0327(13) 0.0271(11) 0.0256(11) 0.0085(10) -0.0041(10) -0.0088(9)
C4 0.0259(12) 0.0384(12) 0.0204(11) 0.0056(10) 0.0030(10) -0.0043(10)
C5 0.0207(10) 0.0312(11) 0.0165(10) -0.0019(9) 0.0002(9) 0.0029(9)
C6 0.0198(10) 0.0216(10) 0.0208(10) 0.0005(8) 0.0014(8) 0.0033(8)
C7 0.0265(12) 0.0221(11) 0.0341(13) 0.0003(9) 0.0049(10) 0.0044(10)
C8 0.0319(13) 0.0321(13) 0.0412(14) 0.0058(11) 0.0074(12) 0.0170(11)
C9 0.0332(14) 0.0477(15) 0.0295(13) 0.0075(12) 0.0003(11) 0.0172(12)
C10 0.0256(12) 0.0430(14) 0.0204(11) -0.0024(10) 0.0001(9) 0.0031(10)
C11 0.0202(10) 0.0169(10) 0.0172(9) 0.0027(8) -0.0003(8) 0.0007(8)
C12 0.0257(11) 0.0185(10) 0.0171(10) 0.0051(8) -0.0025(8) 0.0025(8)
C13 0.0300(12) 0.0222(11) 0.0181(10) 0.0072(9) 0.0005(9) 0.0005(8)
C14 0.0241(11) 0.0255(11) 0.0261(11) 0.0051(10) 0.0037(9) 0.0066(9)
C15 0.0246(11) 0.0213(11) 0.0260(12) -0.0012(9) -0.0015(9) 0.0030(9)
C16 0.0251(11) 0.0177(10) 0.0204(11) -0.0004(9) -0.0004(9) 0.0027(8)
C17 0.0270(12) 0.0266(11) 0.0216(10) 0.0020(9) 0.0004(9) -0.0076(9)
C18 0.0287(12) 0.0378(14) 0.0436(15) 0.0028(12) 0.0109(11) 0.0019(13)
C19 0.0280(12) 0.0222(11) 0.0273(11) -0.0060(9) 0.0010(10) -0.0035(9)
C20 0.0216(10) 0.0158(9) 0.0186(9) 0.0015(9) 0.0034(8) -0.0011(8)
C21 0.0205(10) 0.0166(9) 0.0210(10) 0.0026(8) 0.0056(8) -0.0005(8)
C22 0.0249(11) 0.0182(10) 0.0223(11) 0.0044(9) 0.0037(9) 0.0023(8)
C23 0.0235(11) 0.0237(11) 0.0215(10) 0.0026(9) 0.0029(8) 0.0003(9)
C24 0.0225(11) 0.0202(10) 0.0237(10) -0.0018(9) 0.0035(8) -0.0030(9)
C25 0.0220(10) 0.0163(10) 0.0211(10) 0.0008(8) 0.0040(8) -0.0007(8)
C26 0.0276(12) 0.0168(10) 0.0232(11) -0.0015(9) 0.0029(9) 0.0027(8)
C27 0.0375(13) 0.0348(13) 0.0281(12) -0.0056(12) -0.0054(11) 0.0063(11)
C28 0.0287(12) 0.0208(11) 0.0260(12) -0.0055(9) -0.0026(10) 0.0025(9)
C1' 0.0214(10) 0.0185(9) 0.0169(9) -0.0006(7) -0.0006(7) 0.0000(7)
N1' 0.0206(10) 0.0207(10) 0.0150(9) 0.0002(8) -0.0008(8) 0.0006(8)
C6' 0.0218(10) 0.0240(10) 0.0202(9) -0.0007(8) 0.0016(8) 0.0022(8)
N2' 0.0198(10) 0.0216(10) 0.0208(10) 0.0005(8) 0.0014(8) 0.0033(8)
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'
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
O1 Si1 O3 . . 80.99(7) y
O1 Si1 C11 . . 169.59(8) y
O1 Si1 C20 . . 90.09(8) y
O2 Si1 O1 . . 83.25(7) y
O2 Si1 O3 . . 84.09(7) y
O2 Si1 O4 . . 162.48(8) y
O2 Si1 C11 . . 95.44(8) y
O2 Si1 C20 . . 96.57(8) y
O3 Si1 C11 . . 88.61(8) y
O4 Si1 O1 . . 84.30(7) y
O4 Si1 O3 . . 81.82(7) y
O4 Si1 C11 . . 94.57(8) y
O4 Si1 C20 . . 95.73(8) y
C20 Si1 O3 . . 170.93(8) y
C20 Si1 C11 . . 100.32(9) y
N1 O1 Si1 . . 110.40(13) ?
C1' O1 Si1 . . 110.40(13) ?
C1 O2 Si1 . . 115.67(13) ?
N1' O2 Si1 . . 115.67(13) ?
N2 O3 Si1 . . 110.86(13) ?
C6' O3 Si1 . . 110.86(13) ?
C6 O4 Si1 . . 116.03(13) ?
N2' O4 Si1 . . 116.03(13) ?
O1 N1 C1 . . 114.88(18) ?
O1 N1 C5 . . 123.39(19) ?
C1 N1 C5 . . 121.73(19) ?
O3 N2 C6 . . 115.09(18) ?
O3 N2 C10 . . 123.9(2) ?
C6 N2 C10 . . 120.9(2) ?
O2 C1 N1 . . 115.10(18) ?
O2 C1 C2 . . 124.5(2) ?
N1 C1 C2 . . 120.4(2) ?
C1 C2 H2A . . 120.7 ?
C1 C2 C3 . . 118.6(2) ?
C3 C2 H2A . . 120.7 ?
C3 C2 H2B . . 120.7 ?
N1' C2 H2B . . 120.7 ?
N1' C2 C3 . . 118.6(2) ?
C2 C3 H3 . . 119.8 ?
C2 C3 C4 . . 120.4(2) ?
C4 C3 H3 . . 119.8 ?
C3 C4 H4 . . 120.1 ?
C5 C4 C3 . . 119.7(2) ?
C5 C4 H4 . . 120.1 ?
N1 C5 C4 . . 119.0(2) ?
N1 C5 H5A . . 120.5 ?
C4 C5 H5A . . 120.5 ?
C4 C5 H5B . . 120.5 ?
C1' C5 C4 . . 119.0(2) ?
C1' C5 H5B . . 120.5 ?
O4 C6 N2 . . 114.80(18) ?
O4 C6 C7 . . 124.2(2) ?
N2 C6 C7 . . 120.9(2) ?
C6 C7 H7A . . 120.6 ?
C8 C7 C6 . . 118.8(2) ?
C8 C7 H7A . . 120.6 ?
C8 C7 H7B . . 120.6 ?
C8 C7 N2' . . 118.8(2) ?
N2' C7 H7B . . 120.6 ?
C7 C8 H8 . . 120.0 ?
C7 C8 C9 . . 119.9(2) ?
C9 C8 H8 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C10 C9 C8 . . 120.0(2) ?
C10 C9 H9 . . 120.0 ?
N2 C10 H10 . . 120.3 ?
C9 C10 N2 . . 119.4(2) ?
C9 C10 H10 . . 120.3 ?
C9 C10 H10A . . 120.3 ?
C9 C10 C6' . . 119.4(2) ?
C6' C10 H10A . . 120.3 ?
C12 C11 Si1 . . 120.12(16) ?
C12 C11 C16 . . 115.5(2) ?
C16 C11 Si1 . . 123.89(16) ?
C11 C12 C17 . . 124.7(2) ?
C13 C12 C11 . . 121.1(2) ?
C13 C12 C17 . . 114.21(19) ?
C12 C13 H13 . . 118.6 ?
C14 C13 C12 . . 122.8(2) ?
C14 C13 H13 . . 118.6 ?
C13 C14 C15 . . 116.8(2) ?
C13 C14 C18 . . 121.5(2) ?
C15 C14 C18 . . 121.7(2) ?
C14 C15 H15 . . 118.8 ?
C14 C15 C16 . . 122.4(2) ?
C16 C15 H15 . . 118.8 ?
C11 C16 C19 . . 124.4(2) ?
C15 C16 C11 . . 121.3(2) ?
C15 C16 C19 . . 114.4(2) ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C14 C18 H18A . . 109.5 ?
C14 C18 H18B . . 109.5 ?
C14 C18 H18C . . 109.5 ?
H18A C18 H18B . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 Si1 . . 120.11(16) ?
C25 C20 Si1 . . 124.08(16) ?
C25 C20 C21 . . 115.75(19) ?
C20 C21 C26 . . 124.5(2) ?
C22 C21 C20 . . 121.1(2) ?
C22 C21 C26 . . 114.42(19) ?
C21 C22 H22 . . 118.7 ?
C23 C22 C21 . . 122.6(2) ?
C23 C22 H22 . . 118.7 ?
C22 C23 C24 . . 116.8(2) ?
C22 C23 C27 . . 121.5(2) ?
C24 C23 C27 . . 121.7(2) ?
C23 C24 H24 . . 118.7 ?
C23 C24 C25 . . 122.6(2) ?
C25 C24 H24 . . 118.7 ?
C20 C25 C28 . . 124.7(2) ?
C24 C25 C20 . . 121.1(2) ?
C24 C25 C28 . . 114.2(2) ?
C21 C26 H26A . . 109.5 ?
C21 C26 H26B . . 109.5 ?
C21 C26 H26C . . 109.5 ?
H26A C26 H26B . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C23 C27 H27A . . 109.5 ?
C23 C27 H27B . . 109.5 ?
C23 C27 H27C . . 109.5 ?
H27A C27 H27B . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28B . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O1 C1' C5 . . 123.39(19) ?
O1 C1' N1' . . 114.88(18) ?
N1' C1' C5 . . 121.73(19) ?
O2 N1' C2 . . 124.5(2) ?
O2 N1' C1' . . 115.10(18) ?
C1' N1' C2 . . 120.4(2) ?
O3 C6' C10 . . 123.9(2) ?
O3 C6' N2' . . 115.09(18) ?
N2' C6' C10 . . 120.9(2) ?
O4 N2' C7 . . 124.2(2) ?
O4 N2' C6' . . 114.80(18) ?
C6' N2' C7 . . 120.9(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
Si1 O1 . 1.9291(16) y
Si1 O2 . 1.7896(15) y
Si1 O3 . 1.9581(16) y
Si1 O4 . 1.8096(15) y
Si1 C11 . 1.975(2) y
Si1 C20 . 1.955(2) y
O1 N1 . 1.326(2) ?
O1 C1' . 1.326(2) ?
O2 C1 . 1.314(3) ?
O2 N1' . 1.314(3) ?
O3 N2 . 1.317(3) ?
O3 C6' . 1.317(3) ?
O4 C6 . 1.319(3) ?
O4 N2' . 1.319(3) ?
N1 C1 . 1.357(3) ?
N1 C5 . 1.363(3) ?
N2 C6 . 1.358(3) ?
N2 C10 . 1.369(3) ?
C1 C2 . 1.376(3) ?
C2 H2A . 0.9500 ?
C2 H2B . 0.9500 ?
C2 C3 . 1.378(4) ?
C2 N1' . 1.376(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.394(4) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.371(3) ?
C5 H5A . 0.9500 ?
C5 H5B . 0.9500 ?
C5 C1' . 1.363(3) ?
C6 C7 . 1.378(3) ?
C7 H7A . 0.9500 ?
C7 H7B . 0.9500 ?
C7 C8 . 1.375(4) ?
C7 N2' . 1.378(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.402(4) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.365(4) ?
C10 H10 . 0.9500 ?
C10 H10A . 0.9500 ?
C10 C6' . 1.369(3) ?
C11 C12 . 1.425(3) ?
C11 C16 . 1.427(3) ?
C12 C13 . 1.394(3) ?
C12 C17 . 1.519(3) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.384(4) ?
C14 C15 . 1.389(4) ?
C14 C18 . 1.510(3) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.395(3) ?
C16 C19 . 1.518(3) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 C21 . 1.426(3) ?
C20 C25 . 1.424(3) ?
C21 C22 . 1.396(3) ?
C21 C26 . 1.522(3) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.389(3) ?
C23 C24 . 1.390(3) ?
C23 C27 . 1.507(3) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.396(3) ?
C25 C28 . 1.524(3) ?
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 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C1' N1' . 1.357(3) ?
C6' N2' . 1.358(3) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Si1 O1 N1 C1 . . . . -7.0(2) ?
Si1 O1 N1 C5 . . . . 173.30(17) ?
Si1 O1 C1' C5 . . . . 173.30(17) ?
Si1 O1 C1' N1' . . . . -7.0(2) ?
Si1 O2 C1 N1 . . . . 4.9(2) ?
Si1 O2 C1 C2 . . . . -176.23(18) ?
Si1 O2 N1' C2 . . . . -176.23(18) ?
Si1 O2 N1' C1' . . . . 4.9(2) ?
Si1 O3 N2 C6 . . . . -7.2(2) ?
Si1 O3 N2 C10 . . . . 175.59(18) ?
Si1 O3 C6' C10 . . . . 175.59(18) ?
Si1 O3 C6' N2' . . . . -7.2(2) ?
Si1 O4 C6 N2 . . . . 9.7(2) ?
Si1 O4 C6 C7 . . . . -172.30(18) ?
Si1 O4 N2' C7 . . . . -172.30(18) ?
Si1 O4 N2' C6' . . . . 9.7(2) ?
Si1 C11 C12 C13 . . . . 169.91(16) ?
Si1 C11 C12 C17 . . . . -12.0(3) ?
Si1 C11 C16 C15 . . . . -170.09(17) ?
Si1 C11 C16 C19 . . . . 9.9(3) ?
Si1 C20 C21 C22 . . . . -172.32(16) ?
Si1 C20 C21 C26 . . . . 10.1(3) ?
Si1 C20 C25 C24 . . . . 173.31(16) ?
Si1 C20 C25 C28 . . . . -6.9(3) ?
O1 Si1 O2 C1 . . . . -6.88(15) ?
O1 Si1 O2 N1' . . . . -6.88(15) ?
O1 Si1 O4 C6 . . . . 71.06(15) ?
O1 Si1 O4 N2' . . . . 71.06(15) ?
O1 N1 C1 O2 . . . . 1.8(3) ?
O1 N1 C1 C2 . . . . -177.11(19) ?
O1 N1 C5 C4 . . . . 177.0(2) ?
O1 C1' N1' O2 . . . . 1.8(3) ?
O1 C1' N1' C2 . . . . -177.11(19) ?
O2 Si1 O4 C6 . . . . 26.2(4) ?
O2 Si1 O4 N2' . . . . 26.2(4) ?
O2 C1 C2 C3 . . . . -179.6(2) ?
O3 Si1 O2 C1 . . . . 74.71(15) ?
O3 Si1 O2 N1' . . . . 74.71(15) ?
O3 Si1 O4 C6 . . . . -10.62(15) ?
O3 Si1 O4 N2' . . . . -10.62(15) ?
O3 N2 C6 O4 . . . . -1.0(3) ?
O3 N2 C6 C7 . . . . -179.0(2) ?
O3 N2 C10 C9 . . . . 177.3(2) ?
O3 C6' N2' O4 . . . . -1.0(3) ?
O3 C6' N2' C7 . . . . -179.0(2) ?
O4 Si1 O2 C1 . . . . 38.1(4) ?
O4 Si1 O2 N1' . . . . 38.1(4) ?
O4 C6 C7 C8 . . . . -175.9(2) ?
N1 C1 C2 C3 . . . . -0.8(3) ?
N2 C6 C7 C8 . . . . 2.0(4) ?
C1 N1 C5 C4 . . . . -2.8(3) ?
C1 C2 C3 C4 . . . . -0.8(4) ?
C2 C3 C4 C5 . . . . 0.6(4) ?
C3 C2 N1' O2 . . . . -179.6(2) ?
C3 C2 N1' C1' . . . . -0.8(3) ?
C3 C4 C5 N1 . . . . 1.1(4) ?
C3 C4 C5 C1' . . . . 1.1(4) ?
C4 C5 C1' O1 . . . . 177.0(2) ?
C4 C5 C1' N1' . . . . -2.8(3) ?
C5 N1 C1 O2 . . . . -178.44(19) ?
C5 N1 C1 C2 . . . . 2.6(3) ?
C5 C1' N1' O2 . . . . -178.44(19) ?
C5 C1' N1' C2 . . . . 2.6(3) ?
C6 N2 C10 C9 . . . . 0.3(4) ?
C6 C7 C8 C9 . . . . -0.9(4) ?
C7 C8 C9 C10 . . . . -0.6(4) ?
C8 C7 N2' O4 . . . . -175.9(2) ?
C8 C7 N2' C6' . . . . 2.0(4) ?
C8 C9 C10 N2 . . . . 0.9(4) ?
C8 C9 C10 C6' . . . . 0.9(4) ?
C9 C10 C6' O3 . . . . 177.3(2) ?
C9 C10 C6' N2' . . . . 0.3(4) ?
C10 N2 C6 O4 . . . . 176.3(2) ?
C10 N2 C6 C7 . . . . -1.8(3) ?
C10 C6' N2' O4 . . . . 176.3(2) ?
C10 C6' N2' C7 . . . . -1.8(3) ?
C11 Si1 O2 C1 . . . . 162.73(15) ?
C11 Si1 O2 N1' . . . . 162.73(15) ?
C11 Si1 O4 C6 . . . . -98.55(16) ?
C11 Si1 O4 N2' . . . . -98.55(16) ?
C11 C12 C13 C14 . . . . 1.2(3) ?
C12 C11 C16 C15 . . . . 2.2(3) ?
C12 C11 C16 C19 . . . . -177.9(2) ?
C12 C13 C14 C15 . . . . 0.9(3) ?
C12 C13 C14 C18 . . . . -178.1(2) ?
C13 C14 C15 C16 . . . . -1.4(3) ?
C14 C15 C16 C11 . . . . -0.2(3) ?
C14 C15 C16 C19 . . . . 179.8(2) ?
C16 C11 C12 C13 . . . . -2.7(3) ?
C16 C11 C12 C17 . . . . 175.4(2) ?
C17 C12 C13 C14 . . . . -177.1(2) ?
C18 C14 C15 C16 . . . . 177.6(2) ?
C20 Si1 O2 C1 . . . . -96.19(16) ?
C20 Si1 O2 N1' . . . . -96.19(16) ?
C20 Si1 O4 C6 . . . . 160.58(15) ?
C20 Si1 O4 N2' . . . . 160.58(15) ?
C20 C21 C22 C23 . . . . -2.5(3) ?
C21 C20 C25 C24 . . . . -3.9(3) ?
C21 C20 C25 C28 . . . . 175.9(2) ?
C21 C22 C23 C24 . . . . -1.4(3) ?
C21 C22 C23 C27 . . . . 179.4(2) ?
C22 C23 C24 C25 . . . . 2.6(3) ?
C23 C24 C25 C20 . . . . 0.2(3) ?
C23 C24 C25 C28 . . . . -179.6(2) ?
C25 C20 C21 C22 . . . . 5.0(3) ?
C25 C20 C21 C26 . . . . -172.6(2) ?
C26 C21 C22 C23 . . . . 175.3(2) ?
C27 C23 C24 C25 . . . . -178.2(2) ?
N1' C2 C3 C4 . . . . -0.8(4) ?
N2' C7 C8 C9 . . . . -0.9(4) ?