#------------------------------------------------------------------------------ #$Date: 2021-06-05 22:23:13 +0300 (Sat, 05 Jun 2021) $ #$Revision: 266151 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/06/7060605.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7060605 loop_ _publ_author_name 'Trofimova, Olga' 'Grebneva, Ekaterina' 'Bolgova, Yuliya' 'Belogolova, Elena' 'Emel’yanov, Artem' 'Albanov, Alexander' 'Borodina, Tat’yana' 'Ivanova, Anastasiya' 'Korzhova, Svetlana' 'Pozdnyakov, Alexander' _publ_section_title ; The synthesis, characterization, and theoretical analysis of novel Si-substituted silylethyl derivatives of 2-mercaptobenzoxazole and 2-mercaptobenzothiazole ; _journal_issue 21 _journal_name_full 'New Journal of Chemistry' _journal_page_first 9416 _journal_page_last 9426 _journal_paper_doi 10.1039/D1NJ00793A _journal_volume 45 _journal_year 2021 _chemical_formula_moiety 'C15 H20 N2 O4 S Si' _chemical_formula_sum 'C15 H20 N2 O4 S Si' _chemical_formula_weight 352.49 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _symmetry_Int_Tables_number 14 _atom_sites_solution_primary direct _audit_creation_date 2021-04-15 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-04-16 deposited with the CCDC. 2021-04-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.94(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.937(8) _cell_length_b 7.336(4) _cell_length_c 15.771(8) _cell_measurement_reflns_used 9858 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 30.03 _cell_measurement_theta_min 2.59 _cell_volume 1603.8(15) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 293.15 _diffrn_measured_fraction_theta_full 0.9966 _diffrn_measured_fraction_theta_max 0.9966 _diffrn_measurement_device_type 'Bruker D8 VENTURE PHOTON 100 CMOS' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0460 _diffrn_reflns_av_unetI/netI 0.0234 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 49417 _diffrn_reflns_theta_full 27.9972 _diffrn_reflns_theta_max 28.00 _diffrn_reflns_theta_min 2.60 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.298 _exptl_absorpt_correction_T_max 0.7460 _exptl_absorpt_correction_T_min 0.7065 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0919 before and 0.0622 after correction. The Ratio of minimum to maximum transmission is 0.9471. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.4598 _exptl_crystal_description prism _exptl_crystal_F_000 745.1559 _exptl_crystal_size_max 0.419 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.138 _refine_diff_density_max 0.3560 _refine_diff_density_min -0.2854 _refine_diff_density_rms 0.0580 _refine_ls_d_res_high 0.7570 _refine_ls_d_res_low 7.8431 _refine_ls_goodness_of_fit_ref 1.0563 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 32 _refine_ls_number_parameters 208 _refine_ls_number_reflns 3854 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0563 _refine_ls_R_factor_all 0.0332 _refine_ls_R_factor_gt 0.0285 _refine_ls_shift/su_max 0.0004 _refine_ls_shift/su_mean 0.0001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+0.9123P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0738 _refine_ls_wR_factor_ref 0.0772 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 13 _reflns_limit_h_min -18 _reflns_limit_k_max 9 _reflns_limit_k_min 0 _reflns_limit_l_max 20 _reflns_limit_l_min -12 _reflns_number_gt 3472 _reflns_number_total 3854 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL a_a.res in P2(1)/n CELL 0.71073 13.9365 7.3359 15.7708 90 95.939 90 ZERR 4 0.0075 0.0042 0.0081 0 0.025 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O Si S UNIT 60 80 8 16 4 4 PLAN -4 SIZE 0.138 0.17 0.419 TEMP 20 ACTA BOND $H FMAP 2 CONF HTAB AFIX OMIT -3 56 WGHT 0.034542 0.912315 FVAR 0.669993 REM REM REM S1 6 0.81029 0.17076 0.37071 11.00000 0.01313 0.02759 0.01730 = -0.00312 0.00311 0.00126 Si1 5 0.67035 0.27663 0.61061 11.00000 0.00988 0.01450 0.01413 = -0.00059 0.00118 0.00018 O1 4 0.62939 0.46679 0.56104 11.00000 0.01576 0.01924 0.01969 = 0.00400 0.00545 0.00410 O2 4 0.60615 0.08543 0.59310 11.00000 0.01449 0.01766 0.02374 = -0.00543 0.00670 -0.00281 O3 4 0.74706 0.29567 0.69880 11.00000 0.01269 0.02442 0.01524 = -0.00258 0.00037 0.00220 O4 4 0.78260 0.16898 0.20356 11.00000 0.01514 0.02729 0.01739 = -0.00240 0.00601 0.00188 N2 3 0.64226 0.18851 0.26459 11.00000 0.01513 0.02045 0.01665 = -0.00135 0.00377 -0.00011 N1 3 0.56334 0.33903 0.69476 11.00000 0.01307 0.01483 0.01578 = -0.00017 0.00191 0.00059 C1 1 0.56418 0.58675 0.59690 11.00000 0.01568 0.01542 0.02108 = 0.00125 0.00127 0.00347 AFIX 23 H1a 2 0.59982 0.67595 0.63302 11.00000 -1.20000 H1b 2 0.52533 0.65114 0.55187 11.00000 -1.20000 AFIX 0 C15 1 0.76430 0.22253 0.53577 11.00000 0.01198 0.02052 0.01672 = -0.00089 0.00204 0.00063 AFIX 23 H15a 2 0.81166 0.31980 0.53831 11.00000 -1.20000 H15b 2 0.79743 0.11072 0.55396 11.00000 -1.20000 AFIX 0 C14 1 0.71866 0.20095 0.44441 11.00000 0.01247 0.03105 0.01688 = -0.00369 0.00436 -0.00018 AFIX 23 H14a 2 0.68033 0.30809 0.42810 11.00000 -1.20000 H14b 2 0.67598 0.09618 0.44082 11.00000 -1.20000 AFIX 0 C7 1 0.73563 0.17599 0.27624 11.00000 0.01715 0.01618 0.01729 = -0.00187 0.00592 -0.00021 C8 1 0.62202 0.19343 0.17534 11.00000 0.01744 0.01638 0.01740 = -0.00104 0.00572 0.00030 C10 1 0.53504 0.20989 0.12450 11.00000 0.01681 0.02980 0.02248 = -0.00020 0.00389 0.00173 AFIX 43 H10 2 0.47660 0.21814 0.14787 11.00000 -1.20000 AFIX 0 C11 1 0.53965 0.21342 0.03682 11.00000 0.02441 0.03496 0.02171 = 0.00117 -0.00215 0.00391 AFIX 43 H11 2 0.48291 0.22536 0.00066 11.00000 -1.20000 AFIX 0 C12 1 0.62717 0.19951 0.00178 11.00000 0.03304 0.03257 0.01653 = 0.00110 0.00355 0.00436 AFIX 43 H12 2 0.62692 0.20139 -0.05721 11.00000 -1.20000 AFIX 0 C13 1 0.71473 0.18294 0.05189 11.00000 0.02388 0.02690 0.02031 = -0.00062 0.00904 0.00282 AFIX 43 H13 2 0.77328 0.17362 0.02878 11.00000 -1.20000 AFIX 0 C9 1 0.70817 0.18137 0.13842 11.00000 0.01677 0.01716 0.01887 = -0.00101 0.00354 0.00156 C2 1 0.51411 0.06279 0.62366 11.00000 0.01436 0.01774 0.03042 = -0.00331 0.00702 -0.00345 AFIX 23 H2a 2 0.46397 0.11165 0.58268 11.00000 -1.20000 H2b 2 0.50120 -0.06565 0.63171 11.00000 -1.20000 AFIX 0 C5 1 0.51501 0.16343 0.70779 11.00000 0.01675 0.01714 0.02570 = 0.00175 0.00846 -0.00104 AFIX 23 H5a 2 0.55032 0.09465 0.75339 11.00000 -1.20000 H5b 2 0.44977 0.18330 0.72206 11.00000 -1.20000 AFIX 0 C4 1 0.49959 0.47527 0.64904 11.00000 0.01203 0.01697 0.02055 = -0.00121 0.00166 0.00358 AFIX 23 H4a 2 0.44898 0.41583 0.61217 11.00000 -1.20000 H4b 2 0.47010 0.55248 0.68903 11.00000 -1.20000 AFIX 0 C6 1 0.61821 0.41098 0.77243 11.00000 0.01997 0.02056 0.01450 = -0.00278 0.00163 0.00253 AFIX 23 H6a 2 0.62866 0.54104 0.76716 11.00000 -1.20000 H6b 2 0.58364 0.38942 0.82180 11.00000 -1.20000 AFIX 0 C3 1 0.71384 0.30967 0.78121 11.00000 0.01983 0.02478 0.01386 = -0.00157 -0.00078 0.00409 AFIX 23 H3a 2 0.70548 0.18902 0.80451 11.00000 -1.20000 H3b 2 0.76070 0.37514 0.81954 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.729167 0.24 0.574074 11 0.05 0.36 Q2 1 0.666667 0.36 0.777778 11 0.05 0.34 Q3 1 0.666667 0.18 0.148148 11 0.05 0.31 Q4 1 0.520833 0.12 0.666667 11 0.05 0.3 Q5 1 0.541667 0.54 0.62963 11 0.05 0.3 REM The information below was added by Olex2. REM REM R1 = 0.0285 for 3472 Fo > 4sig(Fo) and 0.0332 for all 3854 data REM 208 parameters refined using 0 restraints REM Highest difference peak 0.3560, deepest hole -0.2854 REM Mean Shift 0.0001, Max Shift 0.0004. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0332 REM R1_gt = 0.0285 REM wR_ref = 0.0772 REM GOOF = 1.0563 REM Shift_max = 0.0004 REM Shift_mean = 0.0001 REM Reflections_all = 3854 REM Reflections_gt = 3472 REM Parameters = 208 REM Hole = -0.2854 REM Peak = 0.3560 REM Flack = n/a ; _cod_data_source_file d1nj00793a2.cif _cod_data_source_block 1c _cod_depositor_comments 'Adding full bibliography for 7060605--7060606.cif.' _cod_original_cell_volume 1603.7(15) _cod_original_sg_symbol_Hall '-P 2ybc (x-z,y,z)' _cod_database_code 7060605 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1(H1a,H1b), C15(H15a,H15b), C14(H14a,H14b), C2(H2a,H2b), C5(H5a,H5b), C4(H4a, H4b), C6(H6a,H6b), C3(H3a,H3b) 2.b Aromatic/amide H refined with riding coordinates: C10(H10), C11(H11), C12(H12), C13(H13) ; _iucr_refine_fcf_details ; data_a_a _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/n 1' _space_group_name_Hall '-P 2ybc (x-z,y,z)' _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2ybc (x-z,y,z)' _symmetry_Int_Tables_number 14 _cell_length_a 13.937(8) _cell_length_b 7.336(4) _cell_length_c 15.771(8) _cell_angle_alpha 90 _cell_angle_beta 95.94(3) _cell_angle_gamma 90 _cell_volume 1603.7(15) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -18 0 -2 228.821 243.421 12.641 7.467 o -18 0 0 151.663 152.967 10.397 11.920 o -18 0 2 556.811 546.342 20.940 2.500 o -18 0 4 221.925 230.272 13.661 7.240 o -18 0 6 247.428 185.101 23.837 3.912 o -18 1 -1 8.218 10.935 4.378 118.567 o -18 1 0 7.588 3.847 4.201 139.337 o -18 1 1 40.432 45.334 4.641 52.742 o -18 1 2 1432.340 1493.140 35.063 0.645 o -18 1 3 167.973 164.500 9.498 11.871 o -18 1 4 64.096 78.508 5.686 32.438 o -18 1 5 68.235 70.672 7.368 26.604 o -18 2 2 135.310 128.124 6.944 17.168 o -17 0 -5 1401.050 1491.520 39.287 0.618 o -17 0 -3 58.187 69.774 6.527 31.519 o -17 0 -1 356.275 394.861 16.656 4.212 o -17 0 1 277.704 238.498 15.054 5.931 o -17 0 3 832.581 780.098 40.993 1.017 o -17 0 5 16.058 8.537 5.398 78.409 o -17 0 7 1141.600 1158.180 35.921 0.837 o -17 0 9 27.356 47.580 8.975 28.942 o -17 1 -5 30.854 28.487 4.385 68.534 o -17 1 -4 87.115 80.382 4.749 30.131 o -17 1 -3 24.950 26.453 3.723 86.437 o -17 1 -2 196.181 201.532 7.866 11.311 o -17 1 -1 478.151 455.085 12.095 3.897 o -17 1 0 254.787 266.205 9.875 7.917 o -17 1 1 57.572 51.641 4.757 42.466 o -17 1 2 167.714 171.553 10.391 11.044 o -17 1 3 1246.550 1329.280 26.800 0.857 o -17 1 4 4.900 8.390 3.861 159.695 o -17 1 5 582.729 584.204 15.088 2.807 o -17 1 6 0.069 4.426 3.911 196.085 o -17 1 7 297.039 287.846 11.549 6.482 o -17 1 8 0.136 1.724 4.433 161.463 o -17 1 9 0.856 -14.368 5.050 125.706 o -17 2 -4 169.294 166.834 8.458 12.627 o -17 2 -3 11.173 7.369 4.284 118.950 o -17 2 -2 107.309 112.528 7.915 18.555 o -17 2 -1 81.567 90.220 5.590 28.008 o -17 2 0 80.056 90.352 5.025 29.815 o -17 2 1 18.512 25.395 3.726 98.007 o -17 2 2 0.976 -0.031 3.362 274.958 o -17 2 3 439.599 447.242 16.502 3.599 o -17 2 4 261.543 274.191 9.667 7.786 o -17 2 5 16.907 4.393 3.625 131.109 o -17 2 6 21.433 13.585 4.557 85.295 o -17 2 7 312.705 302.537 11.077 6.303 o -17 2 8 1016.480 1087.300 24.635 1.149 o -17 3 -2 124.455 126.996 7.574 17.181 o -17 3 -1 0.161 -3.982 6.287 82.576 o -17 3 0 132.768 121.536 6.817 17.776 o -17 3 1 40.545 34.998 4.650 55.726 o -17 3 2 433.191 460.163 12.626 4.109 o -17 3 3 175.733 178.917 8.202 12.306 o -17 3 4 433.488 451.360 12.582 4.143 o -17 3 5 180.498 160.663 9.292 11.640 o -17 3 6 198.013 202.912 8.896 10.593 o -16 0 -8 30.806 29.650 8.151 34.329 o -16 0 -6 0.059 3.527 5.138 118.910 o -16 0 -4 95.966 68.706 6.234 25.733 o -16 0 -2 1.361 0.798 4.220 173.259 o -16 0 0 581.190 590.496 20.962 2.371 o -16 0 2 252.762 263.753 11.698 7.283 o -16 0 4 537.957 508.428 15.018 3.145 o -16 0 6 791.785 795.910 22.758 1.642 o -16 0 8 707.532 747.952 22.491 1.834 o -16 0 10 77.713 89.443 8.059 22.202 o -16 1 -8 117.897 103.392 5.797 21.523 o -16 1 -7 90.141 81.695 5.087 28.538 o -16 1 -6 1257.980 1293.240 24.415 0.889 o -16 1 -5 5.941 2.506 3.225 220.981 o -16 1 -4 140.425 120.483 5.572 18.753 o -16 1 -3 0.205 1.586 3.144 311.872 o -16 1 -2 389.980 414.133 12.825 4.565 o -16 1 -1 101.414 106.732 6.779 21.410 o -16 1 0 202.922 203.705 7.184 11.430 o -16 1 1 1.396 1.450 2.604 405.261 o -16 1 2 213.292 248.583 13.681 7.223 o -16 1 3 50.773 48.869 4.461 47.661 o -16 1 4 1036.060 1099.470 22.187 1.173 o -16 1 5 65.747 67.309 4.393 38.490 o -16 1 6 421.542 429.042 13.309 4.202 o -16 1 7 60.240 60.007 4.583 40.789 o -16 1 8 120.589 102.361 6.563 20.048 o -16 1 9 299.397 303.149 11.738 6.292 o -16 1 10 56.208 60.752 8.548 25.224 o -16 1 11 4.253 12.408 5.175 98.546 o -16 2 -7 0.062 2.760 3.989 194.836 o -16 2 -6 2.713 4.072 3.752 192.700 o -16 2 -5 287.638 285.482 13.443 6.051 o -16 2 -4 2.540 7.688 4.904 117.019 o -16 2 -3 5.935 3.069 3.557 189.949 o -16 2 -2 53.975 42.824 4.647 46.434 o -16 2 -1 88.699 78.924 4.671 30.159 o -16 2 0 84.996 75.173 4.173 32.737 o -16 2 1 148.943 139.916 6.004 16.812 o -16 2 2 500.055 500.309 10.913 3.744 o -16 2 3 2.013 2.969 2.829 322.762 o -16 2 4 14.444 6.920 3.368 146.038 o -16 2 5 148.700 145.662 11.962 10.767 o -16 2 6 677.922 677.751 16.896 2.253 o -16 2 7 9.160 11.114 4.620 107.595 o -16 2 8 309.284 344.057 11.121 6.067 o -16 2 9 101.557 81.893 5.687 25.207 o -16 2 10 33.342 39.076 5.228 53.654 o -16 2 11 12.706 12.370 4.407 105.202 o -16 3 -6 79.528 81.034 5.246 30.244 o -16 3 -5 408.527 456.060 15.401 3.898 o -16 3 -4 162.885 164.204 8.211 13.178 o -16 3 -3 284.004 259.580 10.854 7.108 o -16 3 -2 5.143 2.379 3.677 188.107 o -16 3 -1 30.565 29.323 4.074 72.391 o -16 3 0 64.667 65.912 5.881 33.043 o -16 3 1 655.095 682.080 15.783 2.369 o -16 3 2 0.032 -3.494 3.689 240.070 o -16 3 3 23.700 23.063 3.811 89.363 o -16 3 4 439.160 463.351 13.956 3.888 o -16 3 5 460.856 476.436 12.343 3.910 o -16 3 6 90.596 85.206 5.238 27.758 o -16 3 7 311.236 325.405 10.294 6.373 o -16 3 8 3.332 8.088 4.117 152.425 o -16 3 9 0.133 -7.629 4.453 164.311 o -16 4 -3 0.025 -6.027 5.992 91.074 o -16 4 -2 171.164 173.143 9.240 11.796 o -16 4 -1 39.110 33.014 5.782 47.485 o -16 4 0 29.473 41.915 5.283 54.585 o -16 4 1 145.162 135.827 8.418 14.570 o -16 4 2 174.151 184.512 9.543 11.252 o -16 4 3 1.750 -1.124 3.981 193.413 o -16 4 4 138.707 133.192 9.431 13.853 o -16 4 5 469.978 467.957 14.192 3.666 o -16 4 6 159.156 179.641 9.770 11.694 o -16 4 7 393.158 394.537 14.840 4.281 o -15 0 -9 1654.710 1710.960 39.416 0.509 o -15 0 -7 11.516 13.051 4.703 98.346 o -15 0 -5 1660.390 1691.140 38.003 0.519 o -15 0 -3 181.329 209.779 8.226 11.472 o -15 0 -1 24.824 24.322 4.823 70.383 o -15 0 1 236.393 226.626 10.081 8.628 o -15 0 3 411.044 393.409 13.437 4.385 o -15 0 5 91.147 91.230 5.942 25.477 o -15 0 7 301.438 292.732 11.459 6.415 o -15 0 9 97.908 136.031 8.314 17.719 o -15 0 11 6.977 -0.563 4.403 138.282 o -15 0 13 1.700 -5.332 5.503 104.456 o -15 1 -10 36.342 31.854 4.538 60.774 o -15 1 -9 0.581 6.334 3.769 198.364 o -15 1 -8 6.786 1.285 3.606 186.416 o -15 1 -7 219.364 218.275 7.337 10.525 o -15 1 -6 115.405 107.514 4.938 22.967 o -15 1 -5 163.201 163.166 5.900 15.184 o -15 1 -4 210.891 207.312 6.291 11.546 o -15 1 -3 177.896 204.479 6.851 12.635 o -15 1 -2 301.549 302.852 8.700 7.112 o -15 1 -1 193.777 198.201 7.062 11.962 o -15 1 0 444.886 414.504 10.220 4.503 o -15 1 1 229.386 208.812 6.222 10.876 o -15 1 2 214.361 211.583 6.954 11.000 o -15 1 3 883.524 888.378 17.450 1.598 o -15 1 4 24.936 27.010 2.979 99.022 o -15 1 5 28.478 31.392 3.170 86.210 o -15 1 6 0.751 -2.086 2.668 431.772 o -15 1 7 647.842 709.701 14.372 2.424 o -15 1 8 7.710 8.753 2.986 200.179 o -15 1 9 774.364 831.688 17.745 1.828 o -15 1 10 166.681 171.838 7.086 13.764 o -15 1 11 89.541 90.622 5.460 26.932 o -15 1 12 0.065 2.207 4.151 182.356 o -15 1 13 1418.900 1434.710 29.073 0.717 o -15 2 -9 262.088 262.603 10.068 7.740 o -15 2 -8 243.540 261.172 9.246 8.448 o -15 2 -7 23.772 25.008 3.742 88.984 o -15 2 -6 282.687 295.248 8.335 7.619 o -15 2 -5 448.181 449.683 11.878 4.138 o -15 2 -4 213.027 210.583 7.542 10.754 o -15 2 -3 374.082 393.634 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1 -8 5.084 5.680 2.028 364.874 o -11 1 -7 79.287 70.724 2.901 38.436 o -11 1 -6 328.712 299.578 5.495 7.391 o -11 1 -5 1023.810 950.643 12.491 1.448 o -11 1 -4 542.120 528.560 8.234 3.623 o -11 1 -3 3972.560 3914.540 47.273 0.134 o -11 1 -2 399.671 392.962 5.813 5.594 o -11 1 -1 304.587 292.350 5.091 8.022 o -11 1 0 22.462 15.793 1.424 155.934 o -11 1 1 3782.850 3653.110 44.076 0.148 o -11 1 2 867.539 832.873 11.283 1.835 o -11 1 3 531.431 583.493 8.380 3.517 o -11 1 4 0.344 -2.539 1.203 1975.290 o -11 1 5 389.683 342.650 5.301 6.101 o -11 1 6 28.616 26.394 1.482 114.573 o -11 1 7 1615.800 1669.200 21.163 0.639 o -11 1 8 2282.880 2323.470 27.881 0.357 o -11 1 9 2601.660 2789.300 34.314 0.271 o -11 1 10 434.522 417.987 7.127 4.944 o -11 1 11 264.809 275.334 6.344 8.820 o -11 1 12 151.868 147.540 4.888 17.390 o -11 1 13 451.052 482.514 9.427 4.282 o -11 1 14 36.441 38.611 3.033 73.107 o -11 1 15 823.140 804.732 15.089 1.849 o -11 1 16 28.599 26.456 3.922 78.361 o -11 1 17 10.837 3.214 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287.010 285.303 8.377 7.619 o -11 4 12 23.751 16.627 4.189 87.024 o -11 4 13 396.626 415.335 12.082 4.626 o -11 4 14 21.070 10.159 3.879 104.471 o -11 4 15 1.651 3.045 4.273 162.012 o -11 5 -10 1.889 7.184 4.005 168.700 o -11 5 -9 189.152 203.168 8.068 11.409 o -11 5 -8 384.222 366.081 10.013 5.312 o -11 5 -7 92.298 95.032 4.228 28.881 o -11 5 -6 6.270 14.466 2.671 211.855 o -11 5 -5 56.955 51.327 2.851 52.771 o -11 5 -4 1688.730 1715.940 23.677 0.590 o -11 5 -3 27.227 28.299 2.636 99.077 o -11 5 -2 179.177 180.994 5.301 14.182 o -11 5 -1 0.122 -1.011 2.106 725.318 o -11 5 0 1688.230 1691.600 24.279 0.591 o -11 5 1 0.095 -2.701 1.900 892.075 o -11 5 2 43.084 32.246 2.397 75.006 o -11 5 3 9.545 4.866 2.100 277.968 o -11 5 4 4.099 6.268 2.164 359.119 o -11 5 5 156.052 159.362 5.808 15.837 o -11 5 6 237.670 226.125 5.690 10.522 o -11 5 7 151.479 153.929 4.973 17.098 o -11 5 8 943.363 971.380 16.203 1.477 o -11 5 9 11.664 11.720 2.804 175.101 o -11 5 10 117.423 121.968 6.554 19.434 o -11 5 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o -11 7 -4 8.067 7.052 4.904 104.972 o -11 7 -3 5.473 5.838 5.076 105.853 o -11 7 -2 608.616 637.888 16.877 2.507 o -11 7 -1 95.749 98.358 6.138 23.888 o -11 7 0 79.572 74.147 5.171 31.189 o -11 7 1 173.909 167.162 8.493 12.397 o -11 7 2 449.253 434.091 14.607 3.831 o -11 7 3 40.885 32.109 4.906 54.144 o -11 7 4 7.249 3.702 4.554 124.331 o -11 7 5 5.099 1.982 5.039 112.362 o -11 7 6 235.490 230.579 10.818 8.270 o -11 7 7 159.993 158.048 8.613 13.094 o -11 7 8 141.912 139.128 8.467 14.604 o -10 0 -8 201.601 171.353 5.880 12.928 o -10 0 -6 5.127 7.457 2.017 344.489 o -10 0 -4 2714.790 2679.860 47.887 0.243 o -10 0 -2 1109.800 1064.900 18.946 1.173 o -10 0 0 296.175 276.706 6.222 8.115 o -10 0 2 763.963 676.998 13.627 2.180 o -10 0 4 843.659 904.631 18.547 1.617 o -10 0 6 393.432 416.708 8.305 5.218 o -10 0 8 3301.760 3104.740 48.860 0.183 o -10 0 10 3474.480 3675.260 65.605 0.145 o -10 0 12 492.971 489.659 13.340 3.574 o -10 0 14 769.584 779.969 18.136 1.872 o -10 0 16 285.768 282.489 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7.263 3.482 o 7 4 8 25.550 17.612 1.358 140.013 o 7 4 9 0.116 0.874 1.267 1685.890 o 7 4 10 1031.620 1046.520 13.997 1.350 o 7 4 11 42.875 56.564 2.910 60.106 o 7 4 12 3.181 2.084 2.129 460.227 o 7 4 13 81.018 71.244 3.654 35.753 o 7 4 14 101.689 106.332 5.205 24.416 o 7 4 15 0.010 -1.063 3.225 314.381 o 7 4 16 181.323 188.606 7.917 12.090 o 7 5 7 33.283 39.924 2.059 85.811 o 7 5 8 235.502 221.461 5.255 10.841 o 7 5 9 109.374 110.245 4.374 24.501 o 7 5 10 330.797 351.916 8.516 6.329 o 7 5 11 290.075 295.562 9.282 7.204 o 7 5 12 107.668 103.856 4.844 24.407 o 7 5 13 1.270 0.188 3.638 232.642 o 7 5 14 20.875 15.039 4.283 90.772 o 7 5 15 359.596 358.036 12.757 5.079 o 7 6 7 163.101 150.595 5.232 16.155 o 7 6 8 20.319 19.430 2.534 129.994 o 7 6 9 334.596 304.744 10.282 6.200 o 7 6 10 258.478 271.245 9.568 7.910 o 7 6 11 42.445 41.279 4.549 53.483 o 7 6 12 10.360 6.341 4.500 114.497 o 7 6 13 20.004 10.487 5.130 77.878 o 7 7 7 462.749 492.595 11.328 3.960 o 7 7 8 57.665 62.330 4.804 40.247 o 7 7 9 21.411 24.049 4.388 81.420 o 7 7 10 11.931 15.765 5.145 84.473 o 7 7 11 157.487 183.841 9.346 12.027 o 7 8 7 14.825 16.666 4.542 93.473 o 8 0 8 432.772 461.744 9.485 4.499 o 8 0 10 1618.740 1587.370 31.880 0.587 o 8 0 12 242.436 230.833 11.361 7.890 o 8 0 14 878.033 873.427 40.961 0.964 o 8 0 16 5.005 -11.601 7.407 56.478 o 8 1 8 1716.700 1598.130 20.853 0.615 o 8 1 9 249.162 237.691 4.786 10.270 o 8 1 10 299.909 326.077 6.612 7.453 o 8 1 11 157.528 157.862 4.991 16.492 o 8 1 12 319.040 337.627 8.558 6.594 o 8 1 13 31.274 36.000 3.647 73.424 o 8 1 14 1314.240 1369.290 25.398 0.822 o 8 1 15 396.719 400.456 10.586 4.926 o 8 1 16 495.364 485.772 12.242 3.685 o 8 1 17 3.908 -3.148 4.575 140.338 o 8 2 8 58.109 47.371 1.864 57.629 o 8 2 9 0.715 1.677 1.679 868.858 o 8 2 10 37.459 32.070 2.376 82.408 o 8 2 11 271.298 254.695 6.354 8.912 o 8 2 12 3.046 3.989 2.099 437.048 o 8 2 13 233.455 239.309 6.890 9.964 o 8 2 14 10.555 11.928 3.569 142.691 o 8 2 15 20.032 22.970 3.679 98.452 o 8 2 16 1.626 -4.205 3.643 229.358 o 8 2 17 259.208 263.502 15.059 5.996 o 8 3 8 915.350 899.630 12.200 1.663 o 8 3 9 43.175 49.642 2.253 66.924 o 8 3 10 110.447 118.561 3.658 24.806 o 8 3 11 155.546 155.207 4.580 17.075 o 8 3 12 115.923 139.472 4.486 21.620 o 8 3 13 304.255 303.621 8.248 7.179 o 8 3 14 321.782 300.904 7.666 7.047 o 8 3 15 574.996 576.269 12.234 3.058 o 8 3 16 10.329 6.155 3.907 139.127 o 8 4 8 52.698 42.464 1.933 63.402 o 8 4 9 19.184 13.425 1.662 173.376 o 8 4 10 339.041 357.631 6.249 6.593 o 8 4 11 240.569 266.882 6.391 9.552 o 8 4 12 132.640 134.113 4.763 19.793 o 8 4 13 55.175 56.296 3.795 47.581 o 8 4 14 157.044 173.459 7.762 13.630 o 8 4 15 33.598 23.605 5.570 54.774 o 8 5 8 163.384 165.335 4.753 16.010 o 8 5 9 31.973 35.446 2.917 81.698 o 8 5 10 395.183 396.993 8.994 5.202 o 8 5 11 55.770 64.541 3.947 44.671 o 8 5 12 139.595 132.699 6.800 16.865 o 8 5 13 0.965 1.716 4.038 187.818 o 8 5 14 1.923 -3.860 4.474 154.378 o 8 6 8 2.127 -0.176 2.489 436.774 o 8 6 9 1.683 3.495 3.601 217.191 o 8 6 10 204.183 187.701 9.794 10.088 o 8 6 11 224.859 230.555 9.249 9.248 o 8 6 12 241.756 260.155 10.202 8.107 o 8 7 8 30.438 35.857 5.689 51.912 o 8 7 9 149.775 143.738 7.737 14.822 o 8 7 10 153.294 154.970 7.936 14.127 o 9 0 9 1217.810 1302.190 24.771 0.908 o 9 0 11 447.056 480.675 21.533 2.889 o 9 0 13 2145.490 2369.390 58.452 0.289 o 9 0 15 665.721 649.113 23.421 1.958 o 9 0 17 1205.130 1291.200 35.881 0.774 o 9 1 9 297.984 284.990 5.981 8.047 o 9 1 10 5.332 6.233 2.097 341.737 o 9 1 11 36.169 38.569 3.675 66.953 o 9 1 12 62.068 56.436 3.426 46.095 o 9 1 13 69.808 69.066 4.392 36.955 o 9 1 14 13.691 10.397 3.424 139.789 o 9 1 15 249.499 278.424 14.459 6.224 o 9 1 16 16.174 15.322 4.274 98.943 o 9 2 9 98.311 98.324 4.413 27.104 o 9 2 10 41.176 31.773 2.605 75.696 o 9 2 11 207.491 229.543 6.912 10.947 o 9 2 12 286.329 307.362 7.148 7.764 o 9 2 13 294.196 310.785 8.318 7.273 o 9 2 14 14.319 17.558 3.362 127.619 o 9 2 15 18.275 16.623 4.090 98.333 o 9 2 16 258.407 264.185 10.182 7.752 o 9 3 9 1.674 12.051 1.837 404.369 o 9 3 10 180.076 175.087 5.067 14.449 o 9 3 11 171.874 189.965 5.518 14.193 o 9 3 12 37.778 43.122 3.713 63.229 o 9 3 13 6.684 1.701 2.705 274.200 o 9 3 14 358.239 363.388 10.503 5.514 o 9 3 15 24.906 27.844 3.897 82.619 o 9 4 9 61.115 72.467 2.986 44.723 o 9 4 10 7.314 4.476 2.119 316.177 o 9 4 11 1.977 -1.656 2.064 598.830 o 9 4 12 543.696 592.471 12.604 3.134 o 9 4 13 75.858 86.586 5.090 30.893 o 9 4 14 69.284 75.529 5.821 31.137 o 9 5 9 1.630 1.487 2.406 452.264 o 9 5 10 38.060 31.890 3.383 71.372 o 9 5 11 300.830 305.675 8.953 7.032 o 9 5 12 185.275 208.899 10.856 9.663 o 9 5 13 188.672 199.490 11.055 9.573 o 9 6 9 75.794 72.342 5.622 30.761 o 9 6 10 45.969 37.173 4.868 50.197 o 9 6 11 205.912 219.181 12.030 8.402 o 9 7 9 0.722 -4.160 4.786 140.147 o 10 0 10 377.440 405.317 17.620 3.887 o 10 0 12 0.008 4.620 5.392 107.320 o 10 0 14 474.650 501.799 30.965 1.948 o 10 0 16 41.403 33.432 6.994 38.017 o 10 1 10 1717.990 1685.300 29.671 0.553 o 10 1 11 97.274 99.603 5.095 25.785 o 10 1 12 160.719 156.312 6.107 15.371 o 10 1 13 579.457 578.794 14.280 2.888 o 10 1 14 2059.880 2146.710 38.227 0.382 o 10 1 15 8.950 11.589 4.143 124.664 o 10 1 16 16.565 16.372 5.055 79.928 o 10 2 10 118.319 121.455 5.247 21.322 o 10 2 11 153.563 160.535 5.838 15.936 o 10 2 12 6.761 2.103 2.708 269.967 o 10 2 13 71.028 75.518 4.247 36.157 o 10 2 14 0.312 2.177 3.504 249.173 o 10 2 15 26.829 16.637 4.393 79.152 o 10 3 10 437.614 434.700 9.021 4.626 o 10 3 11 120.719 126.123 4.973 21.186 o 10 3 12 57.326 58.869 3.366 48.048 o 10 3 13 538.441 558.018 11.675 3.312 o 10 3 14 324.802 340.399 10.011 6.159 o 10 3 15 194.678 197.028 8.095 11.303 o 10 4 10 1.002 -3.486 2.531 466.216 o 10 4 11 35.585 40.176 4.805 55.832 o 10 4 12 534.675 566.334 13.416 3.170 o 10 4 13 31.794 30.620 4.116 69.949 o 10 5 10 0.090 0.147 3.499 265.058 o 10 5 11 119.234 131.801 7.526 17.456 o 10 5 12 76.627 82.417 6.553 26.823 o 10 6 10 0.633 3.617 5.050 121.219 o 11 0 11 1443.930 1525.250 51.829 0.495 o 11 0 13 119.426 133.749 11.639 12.245 o 11 0 15 1969.790 2050.400 52.715 0.350 o 11 1 11 223.256 201.840 6.372 11.147 o 11 1 12 24.876 20.156 3.452 96.721 o 11 1 13 63.134 56.475 4.108 42.556 o 11 1 14 36.982 38.667 4.491 58.317 o 11 1 15 163.568 193.062 9.285 11.673 o 11 2 11 795.509 827.703 16.722 1.827 o 11 2 12 594.848 621.013 12.923 2.839 o 11 2 13 455.537 499.669 11.064 4.013 o 11 2 14 134.584 127.118 7.181 16.961 o 11 3 11 0.421 1.410 2.871 366.535 o 11 3 12 13.799 15.470 3.483 128.437 o 11 3 13 212.457 207.099 8.901 10.086 o 11 3 14 43.075 46.766 5.026 48.095 o 11 4 11 4.862 -0.062 3.170 251.271 o 11 4 12 817.244 871.038 18.786 1.680 o 11 5 11 186.005 204.582 9.035 10.867 o 12 0 12 57.203 58.090 7.798 27.912 o 12 0 14 32.133 31.090 6.856 42.373 o 12 1 12 333.285 319.773 9.278 6.352 o 12 1 13 0.289 -6.735 3.858 217.243 o 12 1 14 276.389 294.392 10.436 7.086 o 12 2 12 16.635 16.573 3.709 111.875 o 12 2 13 150.704 157.854 7.030 15.073 o 12 3 12 44.725 42.709 4.796 49.941 o 13 0 13 52.767 49.255 7.882 29.113 o ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x+1/2,y+1/2,-z+1/2 3 -x,-y,-z 4 x-1/2,-y-1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_refinement_flags_posn S1 S 0.81029(2) 0.17076(5) 0.37071(2) 0.01923(9) Uani 1.000000 . Si1 Si 0.67035(2) 0.27663(4) 0.61061(2) 0.01284(9) Uani 1.000000 . O1 O 0.62939(6) 0.46679(12) 0.56104(6) 0.01798(19) Uani 1.000000 . O2 O 0.60615(6) 0.08543(12) 0.59310(6) 0.01830(19) Uani 1.000000 . O3 O 0.74706(6) 0.29567(13) 0.69880(5) 0.01752(19) Uani 1.000000 . O4 O 0.78260(6) 0.16898(13) 0.20356(6) 0.01964(19) Uani 1.000000 . N2 N 0.64226(7) 0.18851(15) 0.26459(7) 0.0173(2) Uani 1.000000 . N1 N 0.56334(7) 0.33903(14) 0.69476(6) 0.0145(2) Uani 1.000000 . C1 C 0.56418(9) 0.58675(17) 0.59690(8) 0.0174(2) Uani 1.000000 . H1a H 0.59982(9) 0.67595(17) 0.63302(8) 0.0209(3) Uiso 1.000000 R H1b H 0.52533(9) 0.65114(17) 0.55187(8) 0.0209(3) Uiso 1.000000 R C15 C 0.76430(8) 0.22253(17) 0.53577(8) 0.0164(2) Uani 1.000000 . H15a H 0.81166(8) 0.31980(17) 0.53831(8) 0.0196(3) Uiso 1.000000 R H15b H 0.79743(8) 0.11072(17) 0.55396(8) 0.0196(3) Uiso 1.000000 R C14 C 0.71866(9) 0.20095(19) 0.44441(8) 0.0199(3) Uani 1.000000 . H14a H 0.68033(9) 0.30809(19) 0.42810(8) 0.0239(3) Uiso 1.000000 R H14b H 0.67598(9) 0.09618(19) 0.44082(8) 0.0239(3) Uiso 1.000000 R C7 C 0.73563(9) 0.17599(17) 0.27624(8) 0.0166(2) Uani 1.000000 . C8 C 0.62202(9) 0.19343(17) 0.17534(8) 0.0168(2) Uani 1.000000 . C10 C 0.53504(10) 0.2099(2) 0.12450(9) 0.0229(3) Uani 1.000000 . H10 H 0.47660(10) 0.2181(2) 0.14787(9) 0.0275(3) Uiso 1.000000 R C11 C 0.53965(11) 0.2134(2) 0.03682(9) 0.0273(3) Uani 1.000000 . H11 H 0.48291(11) 0.2254(2) 0.00066(9) 0.0328(4) Uiso 1.000000 R C12 C 0.62717(11) 0.1995(2) 0.00178(9) 0.0273(3) Uani 1.000000 . H12 H 0.62692(11) 0.2014(2) -0.05721(9) 0.0328(4) Uiso 1.000000 R C13 C 0.71473(10) 0.18294(19) 0.05189(9) 0.0232(3) Uani 1.000000 . H13 H 0.77328(10) 0.17362(19) 0.02878(9) 0.0279(3) Uiso 1.000000 R C9 C 0.70817(9) 0.18137(17) 0.13842(8) 0.0175(2) Uani 1.000000 . C2 C 0.51411(9) 0.06279(18) 0.62366(9) 0.0205(3) Uani 1.000000 . H2a H 0.46397(9) 0.11165(18) 0.58268(9) 0.0246(3) Uiso 1.000000 R H2b H 0.50120(9) -0.06565(18) 0.63171(9) 0.0246(3) Uiso 1.000000 R C5 C 0.51501(9) 0.16343(17) 0.70779(9) 0.0194(3) Uani 1.000000 . H5a H 0.55032(9) 0.09465(17) 0.75339(9) 0.0233(3) Uiso 1.000000 R H5b H 0.44977(9) 0.18330(17) 0.72206(9) 0.0233(3) Uiso 1.000000 R C4 C 0.49959(8) 0.47527(17) 0.64904(8) 0.0165(2) Uani 1.000000 . H4a H 0.44898(8) 0.41583(17) 0.61217(8) 0.0198(3) Uiso 1.000000 R H4b H 0.47010(8) 0.55248(17) 0.68903(8) 0.0198(3) Uiso 1.000000 R C6 C 0.61821(9) 0.41098(18) 0.77243(8) 0.0184(2) Uani 1.000000 . H6a H 0.62866(9) 0.54104(18) 0.76716(8) 0.0220(3) Uiso 1.000000 R H6b H 0.58364(9) 0.38942(18) 0.82180(8) 0.0220(3) Uiso 1.000000 R C3 C 0.71384(9) 0.30967(19) 0.78121(8) 0.0197(3) Uani 1.000000 . H3a H 0.70548(9) 0.18902(19) 0.80451(8) 0.0236(3) Uiso 1.000000 R H3b H 0.76070(9) 0.37514(19) 0.81954(8) 0.0236(3) Uiso 1.000000 R 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 S1 0.01313(15) 0.02759(17) 0.01730(15) 0.00126(11) 0.00311(11) -0.00312(12) Si1 0.00988(15) 0.01450(16) 0.01413(16) 0.00018(11) 0.00118(11) -0.00059(12) O1 0.0158(4) 0.0192(4) 0.0197(4) 0.0041(3) 0.0054(3) 0.0040(3) O2 0.0145(4) 0.0177(4) 0.0237(5) -0.0028(3) 0.0067(3) -0.0054(3) O3 0.0127(4) 0.0244(5) 0.0152(4) 0.0022(3) 0.0004(3) -0.0026(3) O4 0.0151(4) 0.0273(5) 0.0174(4) 0.0019(4) 0.0060(3) -0.0024(4) N2 0.0151(5) 0.0205(5) 0.0166(5) -0.0001(4) 0.0038(4) -0.0013(4) N1 0.0131(5) 0.0148(5) 0.0158(5) 0.0006(4) 0.0019(4) -0.0002(4) C1 0.0157(6) 0.0154(6) 0.0211(6) 0.0035(4) 0.0013(5) 0.0013(5) C15 0.0120(5) 0.0205(6) 0.0167(6) 0.0006(4) 0.0020(4) -0.0009(5) C14 0.0125(5) 0.0310(7) 0.0169(6) -0.0002(5) 0.0044(4) -0.0037(5) C7 0.0171(6) 0.0162(6) 0.0173(6) -0.0002(4) 0.0059(4) -0.0019(4) C8 0.0174(6) 0.0164(6) 0.0174(6) 0.0003(4) 0.0057(5) -0.0010(4) C10 0.0168(6) 0.0298(7) 0.0225(6) 0.0017(5) 0.0039(5) -0.0002(5) C11 0.0244(7) 0.0350(8) 0.0217(7) 0.0039(6) -0.0021(5) 0.0012(6) C12 0.0330(8) 0.0326(8) 0.0165(6) 0.0044(6) 0.0035(5) 0.0011(5) C13 0.0239(7) 0.0269(7) 0.0203(6) 0.0028(5) 0.0090(5) -0.0006(5) C9 0.0168(6) 0.0172(6) 0.0189(6) 0.0016(4) 0.0035(5) -0.0010(5) C2 0.0144(6) 0.0177(6) 0.0304(7) -0.0034(5) 0.0070(5) -0.0033(5) C5 0.0167(6) 0.0171(6) 0.0257(6) -0.0010(5) 0.0085(5) 0.0017(5) C4 0.0120(5) 0.0170(6) 0.0205(6) 0.0036(4) 0.0017(4) -0.0012(5) C6 0.0200(6) 0.0206(6) 0.0145(5) 0.0025(5) 0.0016(5) -0.0028(5) C3 0.0198(6) 0.0248(6) 0.0139(6) 0.0041(5) -0.0008(5) -0.0016(5) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.866900026798 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850 81.69370 1.14069998264 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7 S1 C14 98.50(6) . . ? O2 Si1 O1 118.19(5) . . ? O3 Si1 O1 118.57(5) . . ? O3 Si1 O2 119.57(5) . . ? N1 Si1 O1 83.43(4) . . ? N1 Si1 O2 83.50(4) . . ? N1 Si1 O3 83.87(4) . . ? C15 Si1 O1 96.21(5) . . ? C15 Si1 O2 96.54(5) . . ? C15 Si1 O3 96.44(5) . . ? C15 Si1 N1 179.61(5) . . ? C1 O1 Si1 122.11(8) . . ? C2 O2 Si1 121.79(8) . . ? C3 O3 Si1 121.61(8) . . ? C9 O4 C7 103.34(9) . . ? C8 N2 C7 103.74(10) . . ? C5 N1 Si1 104.83(7) . . ? C4 N1 Si1 105.33(7) . . ? C4 N1 C5 113.48(10) . . ? C6 N1 Si1 104.86(7) . . ? C6 N1 C5 113.68(10) . . ? C6 N1 C4 113.47(10) . . ? H1a C1 O1 109.95(6) . . ? H1b C1 O1 109.95(6) . . ? H1b C1 H1a 108.3 . . ? C4 C1 O1 108.70(10) . . ? C4 C1 H1a 109.95(7) . . ? C4 C1 H1b 109.95(6) . . ? H15a C15 Si1 109.36(4) . . ? H15b C15 Si1 109.36(4) . . ? H15b C15 H15a 108.0 . . ? C14 C15 Si1 111.33(8) . . ? C14 C15 H15a 109.36(7) . . ? C14 C15 H15b 109.36(7) . . ? C15 C14 S1 111.33(8) . . ? H14a C14 S1 109.36(5) . . ? H14a C14 C15 109.36(7) . . ? H14b C14 S1 109.36(4) . . ? H14b C14 C15 109.36(7) . . ? H14b C14 H14a 108.0 . . ? O4 C7 S1 114.89(9) . . ? N2 C7 S1 128.98(10) . . ? N2 C7 O4 116.11(11) . . ? C10 C8 N2 130.76(11) . . ? C9 C8 N2 108.96(11) . . ? C9 C8 C10 120.27(12) . . ? H10 C10 C8 121.68(8) . . ? C11 C10 C8 116.65(12) . . ? C11 C10 H10 121.68(8) . . ? H11 C11 C10 119.17(8) . . ? C12 C11 C10 121.67(13) . . ? C12 C11 H11 119.17(8) . . ? H12 C12 C11 118.85(8) . . ? C13 C12 C11 122.29(13) . . ? C13 C12 H12 118.85(8) . . ? H13 C13 C12 122.58(8) . . ? C9 C13 C12 114.84(12) . . ? C9 C13 H13 122.58(8) . . ? C8 C9 O4 107.84(11) . . ? C13 C9 O4 127.89(11) . . ? C13 C9 C8 124.28(12) . . ? H2a C2 O2 110.06(7) . . ? H2b C2 O2 110.06(6) . . ? H2b C2 H2a 108.4 . . ? C5 C2 O2 108.21(10) . . ? C5 C2 H2a 110.06(7) . . ? C5 C2 H2b 110.06(7) . . ? C2 C5 N1 105.38(10) . . ? H5a C5 N1 110.67(7) . . ? H5a C5 C2 110.67(7) . . ? H5b C5 N1 110.67(6) . . ? H5b C5 C2 110.67(7) . . ? H5b C5 H5a 108.8 . . ? C1 C4 N1 105.58(9) . . ? H4a C4 N1 110.62(6) . . ? H4a C4 C1 110.62(7) . . ? H4b C4 N1 110.62(6) . . ? H4b C4 C1 110.62(7) . . ? H4b C4 H4a 108.8 . . ? H6a C6 N1 110.54(7) . . ? H6b C6 N1 110.54(6) . . ? H6b C6 H6a 108.7 . . ? C3 C6 N1 105.99(10) . . ? C3 C6 H6a 110.54(7) . . ? C3 C6 H6b 110.54(7) . . ? C6 C3 O3 108.43(10) . . ? H3a C3 O3 110.01(7) . . ? H3a C3 C6 110.01(7) . . ? H3b C3 O3 110.01(6) . . ? H3b C3 C6 110.01(7) . . ? H3b C3 H3a 108.4 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C14 1.8270(14) . ? S1 C7 1.7271(15) . ? Si1 O1 1.6705(12) . ? Si1 O2 1.6712(12) . ? Si1 O3 1.6700(12) . ? Si1 N1 2.1457(13) . ? Si1 C15 1.8935(14) . ? O1 C1 1.4236(15) . ? O2 C2 1.4260(16) . ? O3 C3 1.4277(16) . ? O4 C7 1.3785(15) . ? O4 C9 1.3853(16) . ? N2 C7 1.2985(17) . ? N2 C8 1.4071(17) . ? N1 C5 1.4778(17) . ? N1 C4 1.4749(16) . ? N1 C6 1.4731(16) . ? C1 H1a 0.9700 . ? C1 H1b 0.9700 . ? C1 C4 1.5195(18) . ? C15 H15a 0.9700 . ? C15 H15b 0.9700 . ? C15 C14 1.5217(18) . ? C14 H14a 0.9700 . ? C14 H14b 0.9700 . ? C8 C10 1.3878(19) . ? C8 C9 1.3904(18) . ? C10 H10 0.9300 . ? C10 C11 1.391(2) . ? C11 H11 0.9300 . ? C11 C12 1.394(2) . ? C12 H12 0.9300 . ? C12 C13 1.389(2) . ? C13 H13 0.9300 . ? C13 C9 1.3772(19) . ? C2 H2a 0.9700 . ? C2 H2b 0.9700 . ? C2 C5 1.5173(19) . ? C5 H5a 0.9700 . ? C5 H5b 0.9700 . ? C4 H4a 0.9700 . ? C4 H4b 0.9700 . ? C6 H6a 0.9700 . ? C6 H6b 0.9700 . ? C6 C3 1.5198(18) . ? C3 H3a 0.9700 . ? C3 H3b 0.9700 . ?