#------------------------------------------------------------------------------ #$Date: 2018-07-24 09:59:54 +0300 (Tue, 24 Jul 2018) $ #$Revision: 209237 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/24/25/2242574.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_2242574 loop_ _publ_author_name 'Gulotty, Eva M.' 'Staples, Richard J.' 'Biros, Shannon M.' 'Gaspar, Peter P.' 'Rath, Nigam P.' 'Winchester, William R.' _publ_section_title ; Crystal structures of 2-bromo-1,1,1,3,3,3-hexamethyl-2-(trimethylsilyl)trisilane and 2-bromo-1,1,1,3,3,3-hexaisopropyl-2-(triisopropylsilyl)trisilane ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 1142 _journal_page_last 1146 _journal_paper_doi 10.1107/S2056989018009696 _journal_volume 74 _journal_year 2018 _chemical_formula_iupac 'C27 H63 Br Si4' _chemical_formula_moiety 'C27 H63 Br Si4' _chemical_formula_sum 'C27 H63 Br Si4' _chemical_formula_weight 580.04 _chemical_name_systematic ; 2-Bromo-1,1,1,3,3,3-hexaisopropyl-2-(triisopropylsilyl)trisilane ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 92.565(4) _cell_angle_beta 90.527(4) _cell_angle_gamma 108.718(4) _cell_formula_units_Z 2 _cell_length_a 8.4412(4) _cell_length_b 11.1336(6) _cell_length_c 18.8477(10) _cell_measurement_reflns_used 8192 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 26.0 _cell_measurement_theta_min 2.0 _cell_volume 1675.44(15) _computing_cell_refinement ; SAINT (Bruker, 2014) ; _computing_data_collection ; SMART (Bruker, 2014) ; _computing_data_reduction ; SAINT (Bruker, 2014) ; _computing_molecular_graphics ; SHELXTL (Sheldrick, 2008) ; _computing_publication_material ; SHELXTL (Sheldrick, 2008) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2013 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean 8 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0573 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 21505 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.254 _diffrn_reflns_theta_min 1.082 _exptl_absorpt_coefficient_mu 1.383 _exptl_absorpt_correction_T_max 0.6744 _exptl_absorpt_correction_T_min 0.5535 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2014) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.150 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needles _exptl_crystal_F_000 632 _exptl_crystal_size_max 0.380 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.020 _refine_diff_density_max 0.357 _refine_diff_density_min -0.275 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 307 _refine_ls_number_reflns 6628 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.010 _refine_ls_R_factor_all 0.0705 _refine_ls_R_factor_gt 0.0371 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0274P)^2^+0.3128P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0661 _refine_ls_wR_factor_ref 0.0751 _reflns_number_gt 4752 _reflns_number_total 6628 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file su5451sup1.cif _cod_data_source_block II _cod_database_code 2242574 _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 0.621 _shelx_estimated_absorpt_t_max 0.973 _shelx_hkl_file ; -1 0 0 14.02 0.72 -1 0 0 13.28 0.74 1 0 0 15.16 0.75 1 0 0 13.47 0.82 -2 0 0 0.39 0.75 2 0 0 1.21 1.00 2 0 0 0.85 0.72 3 0 0 62.07 2.89 3 0 0 61.40 2.46 -4 0 0 32.87 2.08 4 0 0 30.29 1.84 4 0 0 33.37 2.33 -5 0 0 1.74 1.61 5 0 0 2.98 1.41 5 0 0 2.58 1.71 -6 0 0 22.81 2.41 6 0 0 25.05 2.20 6 0 0 22.98 2.56 -7 0 0 12.21 2.24 7 0 0 14.29 1.96 7 0 0 13.35 2.47 -8 0 0 29.49 3.08 -8 0 0 28.37 2.92 8 0 0 24.52 2.70 8 0 0 30.06 3.42 -9 0 0 12.50 3.19 -9 0 0 17.16 3.17 9 0 0 14.85 2.67 10 -1 0 7.08 3.00 -10 1 0 7.45 2.96 -10 1 0 15.43 3.32 9 -1 0 8.90 2.35 -9 1 0 6.09 2.63 8 -1 0 3.55 1.99 -8 1 0 1.18 2.15 7 -1 0 16.13 2.02 -7 1 0 11.75 2.49 6 -1 0 8.28 1.70 -6 1 0 8.04 1.88 5 -1 0 -0.23 1.41 5 -1 0 1.53 1.27 -5 1 0 3.24 1.58 4 -1 0 10.56 1.46 4 -1 0 9.55 1.39 -4 1 0 9.38 1.50 3 -1 0 801.31 24.97 3 -1 0 848.57 23.47 -3 1 0 813.40 23.60 2 -1 0 84.48 2.83 -2 1 0 84.10 2.93 1 -1 0 174.82 4.98 1 -1 0 170.91 4.88 -1 1 0 169.01 5.00 0 -1 0 95.56 2.90 0 -1 0 104.54 2.98 -1 -1 0 5.05 0.81 -1 -1 0 4.40 0.64 -1 -1 0 4.07 0.58 -1 -1 0 5.08 0.56 1 1 0 5.11 0.95 1 1 0 5.16 0.61 1 1 0 3.41 0.48 -2 -1 0 250.86 7.09 -2 -1 0 248.81 7.44 -2 -1 0 253.76 7.63 2 1 0 245.56 7.71 2 1 0 246.58 8.21 2 1 0 250.06 7.31 -3 -1 0 377.76 10.78 -3 -1 0 383.59 11.63 -3 -1 0 395.36 11.53 3 1 0 381.60 12.57 3 1 0 405.91 11.64 3 1 0 386.32 11.98 -4 -1 0 121.62 4.51 -4 -1 0 111.18 4.30 4 1 0 115.31 4.89 4 1 0 110.72 4.10 -5 -1 0 3.77 1.58 -5 -1 0 3.94 1.52 5 1 0 3.19 1.75 5 1 0 3.05 1.37 -6 -1 0 8.93 1.94 -6 -1 0 12.97 2.20 6 1 0 12.94 1.92 6 1 0 11.71 2.39 -7 -1 0 85.99 4.51 -7 -1 0 93.48 4.64 7 1 0 92.61 5.09 7 1 0 86.68 4.21 -8 -1 0 5.77 2.39 -8 -1 0 3.32 2.29 8 1 0 7.75 2.21 8 1 0 3.94 2.65 -9 -1 0 8.28 2.84 -9 -1 0 11.21 3.09 9 1 0 6.64 2.78 9 1 0 6.56 3.31 10 -2 0 3.19 2.60 -10 2 0 1.84 2.79 9 -2 0 19.61 2.72 -9 2 0 15.32 3.05 8 -2 0 9.79 1.99 -8 2 0 15.94 2.61 7 -2 0 58.53 3.31 -7 2 0 56.20 3.58 6 -2 0 186.74 6.69 -6 2 0 182.61 6.82 5 -2 0 4.30 1.37 -5 2 0 2.94 1.62 4 -2 0 -0.35 1.04 -4 2 0 1.80 1.27 3 -2 0 22.21 1.48 -3 2 0 28.85 1.67 2 -2 0 -0.23 0.72 2 -2 0 1.00 0.82 2 -2 0 2.07 0.89 -2 2 0 1.30 0.78 1 -2 0 36.66 1.27 1 -2 0 33.90 1.45 -1 2 0 35.19 1.29 -1 2 0 34.83 1.63 0 -2 0 629.00 16.86 0 -2 0 569.13 16.13 0 -2 0 613.40 16.88 0 2 0 634.17 17.47 0 2 0 560.39 17.68 -1 -2 0 154.00 4.63 -1 -2 0 154.56 4.56 -1 -2 0 153.95 4.88 -1 -2 0 152.82 4.30 1 2 0 149.66 4.91 1 2 0 147.05 5.31 1 2 0 152.67 4.46 -2 -2 0 78.73 2.70 -2 -2 0 79.06 2.62 -2 -2 0 76.90 2.82 -2 -2 0 77.83 3.09 2 2 0 82.91 3.52 2 2 0 77.14 2.70 2 2 0 77.66 2.85 -3 -2 0 82.91 3.05 -3 -2 0 86.42 3.47 -3 -2 0 83.82 3.25 -3 -2 0 74.41 2.67 3 2 0 80.27 3.06 3 2 0 76.85 2.94 3 2 0 82.41 3.82 -4 -2 0 317.45 10.09 -4 -2 0 334.96 9.57 -4 -2 0 295.85 9.59 4 2 0 320.16 11.19 4 2 0 323.31 9.83 4 2 0 326.58 10.37 -5 -2 0 1.42 1.81 -5 -2 0 0.71 1.30 -5 -2 0 3.28 1.70 5 2 0 -0.21 1.41 5 2 0 -1.92 1.91 -6 -2 0 93.97 4.51 -6 -2 0 96.86 4.46 6 2 0 91.02 4.13 6 2 0 79.73 4.64 -7 -2 0 -0.36 2.09 -7 -2 0 -0.50 2.23 7 2 0 0.14 2.44 7 2 0 -2.27 1.82 -8 -2 0 4.23 2.75 -8 -2 0 8.22 2.61 8 2 0 4.33 2.43 8 2 0 7.68 2.74 -9 -2 0 23.23 3.54 -9 -2 0 28.50 3.48 9 2 0 23.61 3.17 9 2 0 15.52 3.63 10 -3 0 9.45 2.59 -10 3 0 4.82 2.81 9 -3 0 6.08 2.21 -9 3 0 7.37 2.52 8 -3 0 48.94 3.19 -8 3 0 43.65 3.43 7 -3 0 6.63 1.87 -7 3 0 8.51 2.13 6 -3 0 2.51 1.67 -6 3 0 4.06 1.82 5 -3 0 40.71 2.38 -5 3 0 43.97 2.54 4 -3 0 2.06 1.19 4 -3 0 2.51 1.06 -4 3 0 4.16 1.16 3 -3 0 145.82 4.71 3 -3 0 149.76 5.13 -3 3 0 144.21 4.37 -3 3 0 143.41 4.80 2 -3 0 119.93 3.97 -2 3 0 118.41 4.42 -2 3 0 117.83 3.85 1 -3 0 6.88 0.59 1 -3 0 8.22 1.09 -1 3 0 7.34 1.31 0 -3 0 698.55 19.21 0 -3 0 632.90 18.12 0 -3 0 634.17 17.64 0 3 0 677.11 21.03 0 3 0 698.23 19.31 -1 -3 0 618.65 17.55 -1 -3 0 547.90 16.30 -1 -3 0 635.00 16.72 -1 -3 0 661.05 18.02 1 3 0 569.44 18.38 1 3 0 649.17 17.56 -2 -3 0 15.29 1.13 -2 -3 0 14.67 1.71 -2 -3 0 16.07 1.35 -2 -3 0 14.45 1.22 2 3 0 17.41 1.85 2 3 0 17.84 1.18 2 3 0 15.09 1.12 -3 -3 0 87.62 3.78 -3 -3 0 88.36 3.42 -3 -3 0 87.83 3.06 3 3 0 94.60 3.59 3 3 0 88.20 3.28 3 3 0 93.51 4.29 -4 -3 0 0.24 1.07 -4 -3 0 1.26 1.73 -4 -3 0 2.05 1.46 4 3 0 -0.14 1.87 4 3 0 1.20 1.22 4 3 0 -1.39 1.42 -5 -3 0 0.24 1.73 -5 -3 0 -0.28 1.92 5 3 0 0.03 1.89 5 3 0 2.87 1.50 -6 -3 0 32.90 2.94 -6 -3 0 31.90 2.76 6 3 0 28.24 2.44 6 3 0 35.15 3.42 -7 -3 0 92.80 4.78 -7 -3 0 89.42 4.81 7 3 0 94.22 4.60 7 3 0 82.61 5.19 -8 -3 0 -2.18 2.72 -8 -3 0 0.79 2.75 8 3 0 -2.37 2.29 8 3 0 1.38 3.01 10 -4 0 21.65 2.82 -10 4 0 16.23 3.14 9 -4 0 17.04 2.58 -9 4 0 18.52 2.86 8 -4 0 1.05 1.83 -8 4 0 -0.69 2.05 7 -4 0 14.83 2.02 -7 4 0 11.40 2.15 6 -4 0 44.55 2.68 -6 4 0 41.08 2.73 5 -4 0 186.04 6.26 5 -4 0 180.79 6.33 5 -4 0 183.40 6.40 -5 4 0 184.28 6.51 4 -4 0 32.69 1.96 4 -4 0 30.60 1.81 4 -4 0 28.20 1.59 -4 4 0 30.44 1.42 -4 4 0 31.97 1.99 3 -4 0 16.77 1.27 3 -4 0 19.65 1.47 -3 4 0 17.75 1.34 2 -4 0 172.53 5.13 2 -4 0 168.95 5.48 -2 4 0 168.02 6.12 -2 4 0 170.78 5.28 1 -4 0 260.95 7.26 1 -4 0 256.57 7.84 -1 4 0 260.73 8.92 -1 4 0 253.44 7.36 0 -4 0 58.25 1.75 0 -4 0 59.88 2.35 0 -4 0 51.91 2.57 0 4 0 58.53 1.78 -1 -4 0 6.98 1.55 -1 -4 0 5.95 0.81 -1 -4 0 5.31 0.83 -1 -4 0 4.14 0.99 1 4 0 5.77 0.72 1 4 0 4.88 1.66 -2 -4 0 66.33 2.56 -2 -4 0 60.42 2.98 -2 -4 0 64.20 2.40 -2 -4 0 60.92 2.44 2 4 0 62.66 3.45 2 4 0 64.43 2.79 2 4 0 63.59 2.37 -3 -4 0 123.13 4.99 -3 -4 0 121.58 4.12 -3 -4 0 131.28 4.59 3 4 0 125.12 4.33 3 4 0 120.40 5.37 3 4 0 129.37 4.74 -4 -4 0 221.01 7.81 -4 -4 0 222.24 6.86 -4 -4 0 217.62 7.40 4 4 0 225.15 8.80 4 4 0 218.19 7.60 4 4 0 228.75 7.33 -5 -4 0 30.84 2.96 -5 -4 0 36.21 2.71 5 4 0 32.96 2.34 5 4 0 37.10 3.31 -6 -4 0 -2.16 2.20 -6 -4 0 1.90 2.21 6 4 0 0.80 1.76 6 4 0 0.45 2.45 -7 -4 0 3.06 2.64 -7 -4 0 7.33 2.78 7 4 0 0.33 2.53 -8 -4 0 9.38 3.21 -8 -4 0 0.33 2.91 8 4 0 1.52 3.25 10 -5 0 1.33 2.56 -10 5 0 4.54 2.64 9 -5 0 10.85 2.36 -9 5 0 9.08 2.61 8 -5 0 86.60 4.38 -8 5 0 85.47 4.62 7 -5 0 43.65 2.89 -7 5 0 40.99 2.91 6 -5 0 8.05 1.59 -6 5 0 7.03 1.77 5 -5 0 12.62 1.67 5 -5 0 15.14 1.70 -5 5 0 17.31 1.88 4 -5 0 0.59 1.06 4 -5 0 0.00 1.32 -4 5 0 1.89 1.17 3 -5 0 28.94 1.57 3 -5 0 27.30 1.94 -3 5 0 30.45 1.63 -3 5 0 27.78 2.16 2 -5 0 274.93 7.93 2 -5 0 283.27 8.73 -2 5 0 277.36 9.65 1 -5 0 90.04 3.57 1 -5 0 86.47 2.56 -1 5 0 83.52 3.94 -1 5 0 86.83 2.77 0 -5 0 8.29 1.08 0 -5 0 9.46 0.51 0 -5 0 7.89 0.49 0 -5 0 10.24 1.56 0 5 0 10.19 2.20 -1 -5 0 112.98 3.93 -1 -5 0 110.80 3.50 -1 -5 0 103.34 4.32 1 5 0 108.31 4.95 -2 -5 0 43.18 2.15 -2 -5 0 47.70 2.14 2 5 0 47.57 3.23 2 5 0 44.73 1.93 2 5 0 46.77 2.40 -3 -5 0 10.93 1.62 -3 -5 0 7.86 1.32 -3 -5 0 7.50 2.12 3 5 0 8.89 1.27 3 5 0 7.76 1.45 3 5 0 7.27 2.21 -4 -5 0 9.21 2.23 -4 -5 0 4.21 1.79 4 5 0 1.65 2.39 4 5 0 2.27 1.39 -5 -5 0 2.75 2.39 -5 -5 0 2.82 1.96 5 5 0 1.85 2.21 5 5 0 0.83 1.64 -6 -5 0 22.84 2.74 -6 -5 0 33.38 3.44 6 5 0 26.26 3.23 -7 -5 0 81.60 5.08 7 5 0 71.41 5.33 10 -6 0 7.19 2.62 -10 6 0 8.61 2.76 9 -6 0 1.47 2.16 -9 6 0 -0.89 2.17 8 -6 0 5.63 1.66 -8 6 0 4.51 2.12 7 -6 0 14.64 2.11 -7 6 0 15.57 2.15 6 -6 0 13.12 1.76 6 -6 0 16.75 2.00 -6 6 0 11.97 1.85 5 -6 0 225.54 7.42 5 -6 0 243.41 8.13 -5 6 0 220.45 8.65 -5 6 0 241.45 7.98 4 -6 0 95.69 4.03 4 -6 0 96.79 3.56 -4 6 0 98.56 3.79 -4 6 0 97.94 4.67 3 -6 0 0.29 0.96 3 -6 0 2.08 1.35 -3 6 0 2.79 1.15 -3 6 0 1.86 1.63 2 -6 0 54.94 1.99 2 -6 0 62.89 2.97 -2 6 0 52.14 2.05 -2 6 0 59.80 3.31 1 -6 0 117.27 4.54 1 -6 0 115.77 3.27 -1 6 0 113.50 3.34 -1 6 0 117.96 5.33 0 -6 0 22.51 1.65 0 -6 0 22.70 2.06 0 6 0 15.03 2.40 -1 -6 0 2.07 0.82 -1 -6 0 0.66 0.93 -1 -6 0 -0.47 1.14 -1 -6 0 1.04 1.78 1 6 0 3.78 2.28 -2 -6 0 14.18 1.48 -2 -6 0 11.30 1.46 -2 -6 0 11.35 2.26 2 6 0 12.83 2.58 2 6 0 11.84 1.24 2 6 0 14.25 1.62 -3 -6 0 8.08 2.23 -3 -6 0 9.90 1.38 3 6 0 10.78 1.64 3 6 0 11.89 2.57 -4 -6 0 40.63 3.29 4 6 0 50.08 3.85 -5 -6 0 2.21 2.29 5 6 0 8.60 2.56 -6 -6 0 8.37 2.77 6 6 0 16.21 3.30 -7 -6 0 22.18 3.48 7 6 0 29.86 4.27 10 -7 0 2.78 2.53 -10 7 0 3.24 2.90 9 -7 0 1.36 2.15 -9 7 0 1.19 2.22 8 -7 0 44.96 3.11 -8 7 0 48.23 3.43 7 -7 0 20.40 2.63 7 -7 0 16.45 2.01 -7 7 0 19.46 2.29 6 -7 0 38.12 2.58 6 -7 0 34.29 2.75 -6 7 0 40.81 3.28 -6 7 0 45.31 2.83 5 -7 0 94.62 4.28 -5 7 0 91.78 4.74 -5 7 0 93.69 3.99 4 -7 0 171.71 5.62 4 -7 0 180.13 6.43 -4 7 0 162.73 6.94 -4 7 0 176.56 5.98 3 -7 0 15.01 1.94 3 -7 0 13.90 1.26 -3 7 0 10.23 1.38 -3 7 0 15.76 2.24 2 -7 0 72.28 2.41 2 -7 0 75.59 3.64 -2 7 0 72.69 4.11 -2 7 0 74.14 2.65 1 -7 0 41.92 2.75 -1 7 0 44.97 3.52 0 -7 0 12.75 1.51 0 -7 0 11.59 2.08 0 7 0 17.10 2.83 -1 -7 0 45.52 2.44 -1 -7 0 52.78 3.36 1 7 0 48.13 3.95 -2 -7 0 37.47 2.33 -2 -7 0 40.20 3.19 2 7 0 36.77 3.60 2 7 0 38.43 2.59 -3 -7 0 35.20 3.18 3 7 0 35.62 3.57 3 7 0 38.49 2.64 -4 -7 0 24.51 2.96 4 7 0 28.80 3.32 -5 -7 0 4.63 2.73 5 7 0 5.65 3.03 -6 -7 0 2.05 3.00 6 7 0 0.08 3.46 9 -8 0 2.23 2.36 -9 8 0 -2.33 2.64 8 -8 0 32.72 2.68 -8 8 0 31.73 3.70 -8 8 0 37.51 3.20 7 -8 0 91.80 4.58 7 -8 0 94.20 4.26 -7 8 0 90.08 4.45 -7 8 0 88.96 5.20 6 -8 0 2.18 1.80 6 -8 0 0.59 1.51 -6 8 0 -1.11 2.09 -6 8 0 -0.05 1.87 5 -8 0 17.37 2.08 5 -8 0 18.98 1.84 -5 8 0 18.06 2.61 -5 8 0 16.33 2.09 4 -8 0 1.13 1.31 4 -8 0 3.80 1.77 -4 8 0 2.78 1.93 -4 8 0 1.79 1.57 3 -8 0 6.30 1.75 -3 8 0 4.92 2.19 2 -8 0 16.86 2.18 -2 8 0 12.70 2.67 1 -8 0 222.18 7.88 0 -8 0 7.85 1.82 0 8 0 4.16 2.62 -1 -8 0 13.39 2.18 -1 -8 0 10.12 1.71 1 8 0 8.47 3.16 -2 -8 0 0.70 2.17 -2 -8 0 -1.05 1.46 2 8 0 1.57 1.79 2 8 0 -0.16 2.60 -3 -8 0 6.75 2.46 3 8 0 5.17 2.60 -4 -8 0 2.92 2.69 4 8 0 2.87 2.99 -5 -8 0 26.17 3.66 5 8 0 23.06 3.90 -6 -8 0 0.43 3.57 6 8 0 0.23 3.91 9 -9 0 1.40 2.32 -9 9 0 1.14 2.87 -9 9 0 4.43 2.86 8 -9 0 12.56 2.65 8 -9 0 12.20 2.23 -8 9 0 12.13 3.26 -8 9 0 12.87 2.61 7 -9 0 1.90 1.95 7 -9 0 1.56 1.84 -7 9 0 0.97 2.33 -7 9 0 1.63 2.33 6 -9 0 0.95 1.79 -6 9 0 3.76 2.46 5 -9 0 27.80 2.68 -5 9 0 24.73 2.91 4 -9 0 149.87 5.99 -4 9 0 134.61 6.51 3 -9 0 19.92 2.37 -3 9 0 17.89 2.83 2 -9 0 24.54 2.66 -2 9 0 27.23 3.47 1 -9 0 3.32 1.80 -1 9 0 0.18 2.70 0 -9 0 13.91 2.16 0 9 0 13.81 2.88 -1 -9 0 28.01 2.81 1 9 0 23.03 3.55 -2 -9 0 66.81 4.08 2 9 0 71.60 3.93 2 9 0 56.79 4.54 -3 -9 0 4.57 2.78 3 9 0 3.48 3.12 -4 -9 0 -1.76 2.87 4 9 0 0.63 3.11 -5 -9 0 12.06 3.49 5 9 0 19.79 4.39 -9 10 0 4.01 3.49 8 -10 0 5.00 2.50 -8 10 0 7.77 3.10 7 -10 0 86.91 4.79 -7 10 0 83.26 5.46 6 -10 0 0.14 1.92 -6 10 0 -0.44 2.54 5 -10 0 6.24 2.23 -5 10 0 3.52 2.32 4 -10 0 15.84 2.11 -4 10 0 17.86 2.97 3 -10 0 13.17 2.38 -3 10 0 11.75 3.03 2 -10 0 13.75 2.35 -2 10 0 8.42 3.16 1 -10 0 53.59 3.54 -1 10 0 56.15 4.44 0 -10 0 2.95 1.85 0 10 0 6.07 2.76 -1 -10 0 -1.13 2.18 1 10 0 -0.22 3.11 1 10 0 -3.20 1.92 -2 -10 0 18.19 2.89 2 10 0 19.35 3.58 -3 -10 0 11.14 2.71 3 10 0 11.82 3.52 -4 -10 0 -0.87 3.16 4 10 0 -3.02 3.88 8 -11 0 2.32 2.80 -8 11 0 0.48 3.31 7 -11 0 2.43 2.60 -7 11 0 5.58 3.17 6 -11 0 -2.51 2.34 -6 11 0 -1.75 2.57 5 -11 0 27.33 2.85 -5 11 0 26.88 3.26 4 -11 0 7.19 2.19 -4 11 0 1.85 2.82 3 -11 0 3.86 2.04 -3 11 0 3.32 3.21 2 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6.36 2.94 -1 -1 -21 14.36 2.90 -1 -1 -21 13.11 2.63 -1 -1 -21 21.70 5.34 1 1 21 16.78 2.88 1 1 21 13.37 3.33 1 1 21 17.07 2.83 -2 -1 -21 9.87 5.44 -2 -1 -21 14.16 3.04 -2 -1 -21 9.13 3.02 2 1 21 8.53 2.85 2 1 21 13.84 3.21 2 1 21 14.55 2.83 -3 -1 -21 12.14 3.19 -3 -1 -21 7.56 2.92 3 1 21 -1.53 2.86 3 1 21 5.39 3.40 3 1 21 12.86 2.98 4 -2 -21 29.81 3.73 -4 2 21 23.59 3.94 -4 2 21 22.66 3.62 3 -2 -21 -0.32 2.89 3 -2 -21 4.78 4.40 -3 2 21 2.30 3.06 -3 2 21 1.92 2.84 2 -2 -21 -1.07 2.79 2 -2 -21 3.42 5.42 -2 2 21 4.63 3.17 -2 2 21 8.67 2.97 -2 2 21 3.06 2.79 1 -2 -21 25.52 5.72 1 -2 -21 25.30 3.39 1 -2 -21 27.70 3.36 -1 2 21 23.90 3.35 -1 2 21 29.08 3.72 -1 2 21 27.60 3.57 0 -2 -21 5.02 2.70 0 -2 -21 -1.55 5.05 0 -2 -21 3.48 2.95 0 2 21 7.00 2.57 0 2 21 6.81 3.01 0 2 21 3.26 2.76 -1 -2 -21 6.45 2.67 -1 -2 -21 2.61 2.59 -1 -2 -21 8.08 5.18 1 2 21 6.45 3.11 1 2 21 5.62 2.71 1 2 21 8.17 2.90 -2 -2 -21 -0.17 2.91 -2 -2 -21 -1.14 2.69 2 2 21 -4.39 2.59 2 2 21 3.31 2.92 2 2 21 2.55 3.30 -3 -2 -21 4.25 3.07 -3 -2 -21 9.59 3.15 3 2 21 8.17 3.41 3 2 21 5.33 3.26 3 2 21 8.30 3.02 4 -3 -21 14.39 3.06 4 -3 -21 17.55 5.19 -4 3 21 14.05 3.48 -4 3 21 12.35 3.44 3 -3 -21 8.92 5.09 3 -3 -21 10.16 3.02 -3 3 21 11.35 3.20 -3 3 21 13.12 3.25 2 -3 -21 -1.06 2.57 2 -3 -21 -0.99 5.01 2 -3 -21 3.13 2.74 -2 3 21 -2.05 3.01 -2 3 21 -2.85 2.69 -2 3 21 -6.30 3.08 1 -3 -21 3.45 2.77 1 -3 -21 -1.54 5.45 1 -3 -21 1.53 2.91 -1 3 21 4.25 2.77 -1 3 21 7.51 2.82 -1 3 21 7.29 3.14 0 -3 -21 -0.68 2.89 0 -3 -21 3.95 5.15 0 -3 -21 4.38 3.06 0 3 21 -0.61 3.12 0 3 21 0.96 2.99 0 3 21 3.79 2.61 -1 -3 -21 0.09 3.16 -1 -3 -21 2.68 5.17 -1 -3 -21 6.15 2.76 1 3 21 -5.85 3.04 1 3 21 0.40 2.53 1 3 21 -1.81 3.11 -2 -3 -21 -0.19 2.83 -2 -3 -21 0.02 3.38 2 3 21 2.23 3.21 2 3 21 -1.51 2.88 4 -4 -21 5.16 3.14 -4 4 21 5.91 3.43 3 -4 -21 -4.67 4.76 3 -4 -21 3.97 3.06 -3 4 21 1.84 3.49 -3 4 21 1.44 3.05 2 -4 -21 -1.00 5.34 2 -4 -21 4.27 2.86 2 -4 -21 0.06 2.81 -2 4 21 -3.83 3.02 -2 4 21 -0.13 2.65 -2 4 21 3.77 2.93 1 -4 -21 32.56 3.56 1 -4 -21 46.14 6.32 1 -4 -21 30.49 3.53 -1 4 21 39.13 3.70 -1 4 21 33.11 3.98 -1 4 21 31.69 4.05 0 -4 -21 58.46 4.59 0 -4 -21 88.73 7.02 0 4 21 64.70 5.08 0 4 21 71.59 4.97 -1 -4 -21 3.07 3.07 1 4 21 4.20 3.43 3 -5 -21 19.00 3.60 -3 5 21 21.34 3.85 2 -5 -21 -0.84 3.14 2 -5 -21 -2.94 5.21 -2 5 21 1.81 3.59 -2 5 21 1.86 3.19 1 -5 -21 -0.42 5.51 1 -5 -21 1.80 3.25 -1 5 21 0.19 3.39 -1 5 21 -1.89 3.41 0 -5 -21 -0.30 2.89 0 5 21 2.16 3.51 0 5 -22 10.23 3.18 0 -5 22 11.26 3.45 -1 5 -22 52.28 4.62 1 -5 22 49.56 4.21 2 -5 22 -1.64 3.04 1 4 -22 -0.54 2.96 -1 -4 22 -1.15 2.93 0 4 -22 5.63 3.14 0 -4 22 3.45 3.28 -1 4 -22 8.02 3.01 1 -4 22 8.34 3.32 -2 4 -22 4.11 3.19 2 -4 22 8.58 3.24 3 -4 22 4.84 3.50 2 3 -22 1.12 3.19 -2 -3 22 1.45 3.23 1 3 -22 -4.52 3.04 -1 -3 22 -2.91 2.94 0 3 -22 1.39 3.07 0 -3 22 0.62 2.91 -1 3 -22 28.56 3.57 1 -3 22 27.82 3.78 -2 3 -22 10.18 3.37 2 -3 22 11.44 3.08 -3 3 -22 -1.02 3.55 3 -3 22 3.28 3.19 2 2 -22 5.87 3.31 -2 -2 22 13.62 3.45 1 2 -22 21.19 3.47 -1 -2 22 25.49 3.43 0 2 -22 -1.16 2.82 0 2 -22 -3.35 2.77 0 -2 22 0.44 2.95 -1 2 -22 -0.76 2.87 -1 2 -22 9.18 4.95 1 -2 22 2.30 2.75 1 -2 22 3.27 2.81 -2 2 -22 10.06 3.40 2 -2 22 7.97 3.11 2 -2 22 7.08 2.84 -3 2 -22 3.18 3.38 3 -2 22 7.02 3.17 3 1 -22 7.83 3.34 -3 -1 22 5.28 3.74 2 1 -22 4.55 3.05 -2 -1 22 8.47 3.30 1 1 -22 3.32 3.18 -1 -1 22 8.95 3.04 -1 -1 22 9.19 2.87 0 1 -22 3.75 3.03 0 1 -22 0.96 2.56 0 1 -22 0.05 4.61 0 -1 22 1.99 2.85 0 -1 22 1.20 2.56 -1 1 -22 8.38 5.60 -1 1 -22 7.48 3.11 -1 1 -22 2.84 2.84 1 -1 22 0.18 2.62 1 -1 22 3.32 2.95 -2 1 -22 4.79 5.47 -2 1 -22 -1.75 3.01 2 -1 22 4.20 2.74 2 -1 22 -0.55 2.87 -3 1 -22 0.28 3.40 3 -1 22 1.27 3.02 3 0 -22 3.22 3.09 -3 0 22 -1.84 3.50 2 0 -22 -0.49 2.87 -2 0 22 1.06 3.16 -2 0 22 -2.68 3.00 1 0 -22 27.35 3.60 1 0 -22 28.91 4.90 -1 0 22 27.77 3.41 -1 0 22 31.73 3.77 0 0 -22 14.58 5.79 0 0 -22 10.12 3.28 0 0 -22 14.81 3.03 0 0 22 15.60 3.05 0 0 22 18.21 3.10 -1 0 -22 5.11 5.27 -1 0 -22 1.98 2.50 -1 0 -22 2.38 2.96 1 0 22 4.87 2.67 1 0 22 6.35 3.22 -2 0 -22 2.84 2.74 -2 0 -22 4.08 2.99 -2 0 -22 4.08 5.08 2 0 22 6.62 3.22 2 0 22 2.24 3.12 -3 0 -22 3.01 3.24 -3 0 -22 0.46 3.02 3 -1 -22 15.10 3.24 -3 1 22 9.43 3.57 -3 1 22 11.14 3.16 2 -1 -22 1.24 4.63 2 -1 -22 -0.36 3.12 -2 1 22 3.25 2.96 -2 1 22 4.70 2.96 1 -1 -22 13.34 3.32 1 -1 -22 14.93 3.06 1 -1 -22 16.04 5.85 -1 1 22 12.48 3.43 -1 1 22 14.86 3.06 -1 1 22 16.07 3.39 0 -1 -22 28.41 3.81 0 -1 -22 32.88 5.95 0 -1 -22 25.60 3.34 0 1 22 26.38 3.19 0 1 22 29.61 3.85 0 1 22 24.97 3.87 -1 -1 -22 -0.30 2.62 -1 -1 -22 4.58 2.91 -1 -1 -22 1.05 5.18 1 1 22 2.87 2.94 1 1 22 3.45 3.26 1 1 22 0.40 2.57 -2 -1 -22 -2.48 2.85 -2 -1 -22 1.90 2.70 2 1 22 3.55 2.95 2 1 22 3.14 2.81 2 1 22 6.82 3.42 3 -2 -22 16.59 3.11 3 -2 -22 -2.73 4.85 -3 2 22 14.57 3.41 -3 2 22 7.00 3.31 2 -2 -22 2.64 5.63 2 -2 -22 2.51 2.86 -2 2 22 -2.72 2.73 -2 2 22 1.57 2.97 1 -2 -22 8.45 2.92 1 -2 -22 13.16 3.21 1 -2 -22 13.55 6.06 -1 2 22 12.74 3.36 -1 2 22 11.00 3.26 -1 2 22 13.49 3.36 0 -2 -22 -4.55 3.06 0 -2 -22 -0.07 2.95 0 -2 -22 2.11 5.25 0 2 22 -2.02 3.30 0 2 22 3.46 2.75 0 2 22 -1.33 3.06 -1 -2 -22 5.33 2.83 -1 -2 -22 3.52 2.99 -1 -2 -22 7.27 5.37 1 2 22 3.12 2.92 1 2 22 2.19 3.38 1 2 22 0.89 2.82 -2 -2 -22 8.19 3.03 2 2 22 9.02 3.14 3 -3 -22 -5.11 3.00 -3 3 22 -1.72 3.16 2 -3 -22 -2.15 3.03 2 -3 -22 -1.31 2.71 2 -3 -22 1.46 5.89 -2 3 22 1.27 3.32 -2 3 22 -3.09 3.01 -2 3 22 -2.52 3.16 1 -3 -22 15.03 3.05 1 -3 -22 7.93 5.72 1 -3 -22 7.64 3.05 -1 3 22 13.08 3.31 -1 3 22 12.72 3.52 -1 3 22 11.83 3.47 0 -3 -22 39.44 4.06 0 -3 -22 44.68 4.02 0 -3 -22 43.76 6.32 0 3 22 45.41 3.82 0 3 22 38.86 4.20 0 3 22 48.73 4.65 -1 -3 -22 -2.34 3.02 -1 -3 -22 -1.31 2.98 1 3 22 3.72 3.44 1 3 22 3.66 2.90 2 -4 -22 -2.29 3.17 -2 4 22 3.54 3.07 1 -4 -22 4.65 3.12 -1 4 22 17.58 3.26 0 3 -23 -0.16 3.16 1 2 -23 9.94 3.42 -1 -2 23 7.75 3.20 0 2 -23 1.32 3.21 0 -2 23 -0.26 3.36 -1 2 -23 15.25 5.90 -1 2 -23 8.06 3.08 1 -2 23 15.33 3.21 1 -2 23 20.84 3.35 1 1 -23 4.86 3.18 -1 -1 23 -0.51 2.99 -1 -1 23 0.82 2.91 0 1 -23 1.20 3.05 0 1 -23 -1.55 2.84 0 1 -23 7.34 5.61 0 -1 23 0.54 2.85 0 -1 23 2.35 2.85 -1 1 -23 8.88 3.18 -1 1 -23 0.97 5.73 -1 1 -23 8.17 2.95 1 -1 23 6.37 2.91 1 -1 23 11.85 3.10 2 0 -23 0.81 3.18 1 0 -23 -1.07 5.40 1 0 -23 4.05 3.17 -1 0 23 -2.41 2.82 -1 0 23 -1.86 2.78 0 0 -23 6.99 3.32 0 0 -23 14.97 6.14 0 0 -23 11.17 3.35 0 0 23 14.09 3.28 0 0 23 7.17 2.97 -1 0 -23 -4.20 2.64 -1 0 -23 1.56 2.95 -1 0 -23 0.09 5.70 1 0 23 2.73 2.77 1 0 23 0.06 2.96 1 -1 -23 39.31 6.43 1 -1 -23 32.77 3.94 -1 1 23 32.81 4.17 -1 1 23 40.51 4.43 -1 1 23 31.51 3.93 0 -1 -23 -0.32 6.08 0 -1 -23 1.55 3.17 0 -1 -23 -0.19 3.00 0 1 23 -1.47 3.42 0 1 23 3.44 2.72 0 1 23 4.10 3.46 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 92216 _shelx_res_file ; g7299.res created by SHELXL-2014/7 TITL pg7299/lt/ccd in P-1 CELL 0.71073 8.44120 11.13360 18.84770 92.5649 90.5266 108.7176 ZERR 2.00 0.00040 0.00060 0.00100 0.0038 0.0036 0.0036 LATT 1 SFAC C H SI BR UNIT 54 126 8 2 TEMP -100 SIZE 0.02 0.10 0.38 htab OMIT -3.0 L.S. 10 ACTA conf bond $h LIST 4 CONF WPDB -1 FMAP 2 PLAN 5 WGHT 0.027400 0.312800 FVAR 0.20907 BR1 4 1.062213 0.197374 0.247900 11.00000 0.02088 0.03279 = 0.02927 0.00149 0.00155 0.00846 SI1 3 0.777229 0.165730 0.251163 11.00000 0.01949 0.01904 = 0.01909 0.00073 0.00117 0.00596 SI2 3 0.721011 0.264691 0.144871 11.00000 0.02153 0.02196 = 0.02038 0.00166 0.00031 0.00661 SI3 3 0.678288 -0.066338 0.247908 11.00000 0.02564 0.01920 = 0.02472 0.00095 0.00189 0.00757 SI4 3 0.749934 0.275560 0.364471 11.00000 0.02547 0.02046 = 0.01948 0.00084 0.00278 0.00749 C1 1 0.826882 0.444340 0.157608 11.00000 0.02722 0.02331 = 0.02290 0.00426 0.00383 0.00602 AFIX 13 H1 2 0.754873 0.475669 0.190539 11.00000 -1.20000 AFIX 0 C2 1 1.001820 0.486580 0.192699 11.00000 0.03258 0.02813 = 0.03907 0.00164 -0.00534 0.00313 AFIX 137 H2A 2 1.077725 0.457548 0.162583 11.00000 -1.50000 H2B 2 0.996161 0.449788 0.239255 11.00000 -1.50000 H2C 2 1.043463 0.579420 0.198704 11.00000 -1.50000 AFIX 0 C3 1 0.837071 0.517597 0.089283 11.00000 0.04161 0.02551 = 0.03358 0.00778 0.00541 0.01026 AFIX 137 H3A 2 0.875266 0.609052 0.101457 11.00000 -1.50000 H3B 2 0.726227 0.493093 0.065998 11.00000 -1.50000 H3C 2 0.916190 0.497164 0.057009 11.00000 -1.50000 AFIX 0 C4 1 0.793517 0.197968 0.060839 11.00000 0.03252 0.02798 = 0.01994 -0.00023 -0.00049 0.01095 AFIX 13 H4 2 0.746353 0.103413 0.061822 11.00000 -1.20000 AFIX 0 C5 1 0.983229 0.230106 0.056834 11.00000 0.03981 0.04940 = 0.02662 0.00176 0.00799 0.02054 AFIX 137 H5A 2 1.010110 0.182979 0.016078 11.00000 -1.50000 H5B 2 1.026773 0.206505 0.100600 11.00000 -1.50000 H5C 2 1.034471 0.321446 0.051256 11.00000 -1.50000 AFIX 0 C6 1 0.728198 0.234675 -0.008547 11.00000 0.04472 0.04679 = 0.02280 -0.00072 -0.00183 0.01224 AFIX 137 H6A 2 0.781359 0.325685 -0.014574 11.00000 -1.50000 H6B 2 0.606660 0.215542 -0.006587 11.00000 -1.50000 H6C 2 0.754910 0.186212 -0.048736 11.00000 -1.50000 AFIX 0 C7 1 0.483583 0.226951 0.138103 11.00000 0.02337 0.03248 = 0.03055 0.00326 -0.00225 0.00912 AFIX 13 H7 2 0.443865 0.213646 0.187855 11.00000 -1.20000 AFIX 0 C8 1 0.426426 0.336805 0.112803 11.00000 0.02802 0.04362 = 0.05886 0.00830 -0.00573 0.01358 AFIX 137 H8A 2 0.453575 0.350032 0.062709 11.00000 -1.50000 H8B 2 0.484097 0.414609 0.141389 11.00000 -1.50000 H8C 2 0.305318 0.315517 0.118249 11.00000 -1.50000 AFIX 0 C9 1 0.387797 0.102937 0.095370 11.00000 0.02871 0.04056 = 0.04245 0.00367 -0.00586 0.00223 AFIX 137 H9A 2 0.269206 0.077207 0.107281 11.00000 -1.50000 H9B 2 0.434201 0.035963 0.107254 11.00000 -1.50000 H9C 2 0.399148 0.116876 0.044434 11.00000 -1.50000 AFIX 0 C10 1 0.670000 -0.125663 0.151451 11.00000 0.03919 0.02551 = 0.02844 -0.00255 0.00086 0.01377 AFIX 13 H10 2 0.610527 -0.076932 0.124460 11.00000 -1.20000 AFIX 0 C11 1 0.844598 -0.094926 0.119860 11.00000 0.05265 0.04094 = 0.03395 0.00058 0.01007 0.02452 AFIX 137 H11A 2 0.903764 -0.148120 0.140628 11.00000 -1.50000 H11B 2 0.907794 -0.005226 0.130513 11.00000 -1.50000 H11C 2 0.833748 -0.111799 0.068262 11.00000 -1.50000 AFIX 0 C12 1 0.569690 -0.267138 0.136659 11.00000 0.05526 0.03584 = 0.03709 -0.00956 -0.00908 0.01818 AFIX 137 H12A 2 0.579794 -0.291030 0.086640 11.00000 -1.50000 H12B 2 0.451668 -0.281411 0.146991 11.00000 -1.50000 H12C 2 0.613834 -0.318917 0.166943 11.00000 -1.50000 AFIX 0 C13 1 0.464093 -0.125117 0.288952 11.00000 0.02814 0.02071 = 0.03279 0.00289 0.00297 0.00528 AFIX 13 H13 2 0.474088 -0.075380 0.335231 11.00000 -1.20000 AFIX 0 C14 1 0.328910 -0.095056 0.245253 11.00000 0.03026 0.04416 = 0.05234 0.00883 0.00207 0.00977 AFIX 137 H14A 2 0.310698 -0.143993 0.199674 11.00000 -1.50000 H14B 2 0.365113 -0.004149 0.236745 11.00000 -1.50000 H14C 2 0.224409 -0.117788 0.271373 11.00000 -1.50000 AFIX 0 C15 1 0.401644 -0.265951 0.307126 11.00000 0.04040 0.03013 = 0.04469 0.00667 0.00609 0.00304 AFIX 137 H15A 2 0.296672 -0.283622 0.332687 11.00000 -1.50000 H15B 2 0.485855 -0.284184 0.337065 11.00000 -1.50000 H15C 2 0.382690 -0.319612 0.263183 11.00000 -1.50000 AFIX 0 C16 1 0.839197 -0.117057 0.299336 11.00000 0.03120 0.02202 = 0.03708 0.00448 -0.00097 0.01185 AFIX 13 H16 2 0.951267 -0.060817 0.284971 11.00000 -1.20000 AFIX 0 C17 1 0.838298 -0.253668 0.283976 11.00000 0.04315 0.03104 = 0.04562 0.00721 0.00065 0.01802 AFIX 137 H17A 2 0.922937 -0.270501 0.314307 11.00000 -1.50000 H17B 2 0.863707 -0.264916 0.233969 11.00000 -1.50000 H17C 2 0.727676 -0.312913 0.293832 11.00000 -1.50000 AFIX 0 C18 1 0.831679 -0.093344 0.380318 11.00000 0.06155 0.04219 = 0.04102 -0.00409 -0.01327 0.02679 AFIX 137 H18A 2 0.725784 -0.149416 0.397611 11.00000 -1.50000 H18B 2 0.839238 -0.004651 0.390856 11.00000 -1.50000 H18C 2 0.925238 -0.110902 0.403930 11.00000 -1.50000 AFIX 0 C19 1 0.596748 0.158364 0.422725 11.00000 0.03641 0.02181 = 0.02867 0.00378 0.00913 0.00859 AFIX 13 H19 2 0.621674 0.076616 0.416572 11.00000 -1.20000 AFIX 0 C20 1 0.412988 0.128682 0.400183 11.00000 0.03693 0.03380 = 0.06872 0.01007 0.02102 0.00892 AFIX 137 H20A 2 0.344963 0.052186 0.422827 11.00000 -1.50000 H20B 2 0.401215 0.114530 0.348434 11.00000 -1.50000 H20C 2 0.375115 0.200324 0.414851 11.00000 -1.50000 AFIX 0 C21 1 0.617076 0.195241 0.502766 11.00000 0.07463 0.03622 = 0.03243 0.00695 0.02289 0.01324 AFIX 137 H21A 2 0.592852 0.274883 0.511772 11.00000 -1.50000 H21B 2 0.732102 0.206369 0.518514 11.00000 -1.50000 H21C 2 0.539219 0.127954 0.528982 11.00000 -1.50000 AFIX 0 C22 1 0.955744 0.339482 0.417770 11.00000 0.03272 0.03101 = 0.02123 -0.00364 -0.00345 0.00971 AFIX 13 H22 2 0.924629 0.375579 0.463050 11.00000 -1.20000 AFIX 0 C23 1 1.033538 0.241416 0.441750 11.00000 0.04915 0.04157 = 0.03123 -0.00334 -0.01088 0.01973 AFIX 137 H23A 2 1.070345 0.202403 0.400156 11.00000 -1.50000 H23B 2 0.950384 0.175726 0.466923 11.00000 -1.50000 H23C 2 1.129868 0.283111 0.473578 11.00000 -1.50000 AFIX 0 C24 1 1.089284 0.452574 0.386768 11.00000 0.03483 0.03623 = 0.03219 -0.00400 -0.00433 0.00413 AFIX 137 H24A 2 1.180556 0.488696 0.421846 11.00000 -1.50000 H24B 2 1.039010 0.517453 0.375001 11.00000 -1.50000 H24C 2 1.133394 0.423648 0.343699 11.00000 -1.50000 AFIX 0 C25 1 0.683111 0.421248 0.349987 11.00000 0.03472 0.02310 = 0.02106 -0.00057 0.00177 0.01167 AFIX 13 H25 2 0.769491 0.476636 0.319194 11.00000 -1.20000 AFIX 0 C26 1 0.687250 0.500687 0.419628 11.00000 0.07671 0.03803 = 0.03016 -0.00644 -0.00227 0.03357 AFIX 137 H26A 2 0.659661 0.577211 0.409181 11.00000 -1.50000 H26B 2 0.799371 0.525098 0.441712 11.00000 -1.50000 H26C 2 0.605348 0.450197 0.452212 11.00000 -1.50000 AFIX 0 C27 1 0.515156 0.398796 0.311893 11.00000 0.03885 0.03840 = 0.04644 0.00070 -0.00103 0.02129 AFIX 137 H27A 2 0.424343 0.357160 0.343413 11.00000 -1.50000 H27B 2 0.508158 0.344451 0.268835 11.00000 -1.50000 H27C 2 0.505040 0.480348 0.298951 11.00000 -1.50000 AFIX 0 HKLF 4 REM pg7299/lt/ccd in P-1 REM R1 = 0.0371 for 4752 Fo > 4sig(Fo) and 0.0705 for all 6628 data REM 307 parameters refined using 0 restraints END WGHT 0.0274 0.3128 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.357, deepest hole -0.275, 1-sigma level 0.064 Q1 1 0.7090 0.3547 0.3606 11.00000 0.05 0.36 Q2 1 0.7745 0.2070 0.1921 11.00000 0.05 0.33 Q3 1 0.8587 0.3162 0.3914 11.00000 0.05 0.31 Q4 1 0.7695 0.2201 0.1075 11.00000 0.05 0.31 Q5 1 0.7402 0.2239 0.3158 11.00000 0.05 0.30 ; _shelx_res_checksum 62158 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Br Br1 1.06221(3) 0.19737(3) 0.24790(2) 0.02768(9) Uani d 1 Si Si1 0.77723(8) 0.16573(6) 0.25116(3) 0.01926(16) Uani d 1 Si Si2 0.72101(8) 0.26469(7) 0.14487(4) 0.02137(17) Uani d 1 Si Si3 0.67829(9) -0.06634(7) 0.24791(4) 0.02310(17) Uani d 1 Si Si4 0.74993(9) 0.27556(7) 0.36447(4) 0.02177(17) Uani d 1 C C1 0.8269(3) 0.4443(2) 0.15761(13) 0.0249(6) Uani d 1 H H1 0.7549 0.4757 0.1905 0.030 Uiso calc 1 C C2 1.0018(3) 0.4866(3) 0.19270(15) 0.0349(7) Uani d 1 H H2A 1.0777 0.4575 0.1626 0.052 Uiso calc 1 H H2B 0.9962 0.4498 0.2393 0.052 Uiso calc 1 H H2C 1.0435 0.5794 0.1987 0.052 Uiso calc 1 C C3 0.8371(4) 0.5176(3) 0.08928(14) 0.0335(7) Uani d 1 H H3A 0.8753 0.6091 0.1015 0.050 Uiso calc 1 H H3B 0.7262 0.4931 0.0660 0.050 Uiso calc 1 H H3C 0.9162 0.4972 0.0570 0.050 Uiso calc 1 C C4 0.7935(3) 0.1980(3) 0.06084(12) 0.0266(6) Uani d 1 H H4 0.7464 0.1034 0.0618 0.032 Uiso calc 1 C C5 0.9832(3) 0.2301(3) 0.05683(14) 0.0371(7) Uani d 1 H H5A 1.0101 0.1830 0.0161 0.056 Uiso calc 1 H H5B 1.0268 0.2065 0.1006 0.056 Uiso calc 1 H H5C 1.0345 0.3214 0.0513 0.056 Uiso calc 1 C C6 0.7282(4) 0.2347(3) -0.00855(13) 0.0388(7) Uani d 1 H H6A 0.7814 0.3257 -0.0146 0.058 Uiso calc 1 H H6B 0.6067 0.2155 -0.0066 0.058 Uiso calc 1 H H6C 0.7549 0.1862 -0.0487 0.058 Uiso calc 1 C C7 0.4836(3) 0.2270(2) 0.13810(14) 0.0287(6) Uani d 1 H H7 0.4439 0.2136 0.1879 0.034 Uiso calc 1 C C8 0.4264(4) 0.3368(3) 0.11280(17) 0.0429(8) Uani d 1 H H8A 0.4536 0.3500 0.0627 0.064 Uiso calc 1 H H8B 0.4841 0.4146 0.1414 0.064 Uiso calc 1 H H8C 0.3053 0.3155 0.1182 0.064 Uiso calc 1 C C9 0.3878(3) 0.1029(3) 0.09537(15) 0.0394(7) Uani d 1 H H9A 0.2692 0.0772 0.1073 0.059 Uiso calc 1 H H9B 0.4342 0.0360 0.1073 0.059 Uiso calc 1 H H9C 0.3991 0.1169 0.0444 0.059 Uiso calc 1 C C10 0.6700(3) -0.1257(3) 0.15145(13) 0.0304(6) Uani d 1 H H10 0.6105 -0.0769 0.1245 0.036 Uiso calc 1 C C11 0.8446(4) -0.0949(3) 0.11986(15) 0.0402(8) Uani d 1 H H11A 0.9038 -0.1481 0.1406 0.060 Uiso calc 1 H H11B 0.9078 -0.0052 0.1305 0.060 Uiso calc 1 H H11C 0.8337 -0.1118 0.0683 0.060 Uiso calc 1 C C12 0.5697(4) -0.2671(3) 0.13666(15) 0.0423(8) Uani d 1 H H12A 0.5798 -0.2910 0.0866 0.063 Uiso calc 1 H H12B 0.4517 -0.2814 0.1470 0.063 Uiso calc 1 H H12C 0.6138 -0.3189 0.1669 0.063 Uiso calc 1 C C13 0.4641(3) -0.1251(2) 0.28895(14) 0.0278(6) Uani d 1 H H13 0.4741 -0.0754 0.3352 0.033 Uiso calc 1 C C14 0.3289(4) -0.0951(3) 0.24525(16) 0.0426(8) Uani d 1 H H14A 0.3107 -0.1440 0.1997 0.064 Uiso calc 1 H H14B 0.3651 -0.0041 0.2367 0.064 Uiso calc 1 H H14C 0.2244 -0.1178 0.2714 0.064 Uiso calc 1 C C15 0.4016(4) -0.2660(3) 0.30713(16) 0.0402(7) Uani d 1 H H15A 0.2967 -0.2836 0.3327 0.060 Uiso calc 1 H H15B 0.4859 -0.2842 0.3371 0.060 Uiso calc 1 H H15C 0.3827 -0.3196 0.2632 0.060 Uiso calc 1 C C16 0.8392(3) -0.1171(2) 0.29934(14) 0.0292(6) Uani d 1 H H16 0.9513 -0.0608 0.2850 0.035 Uiso calc 1 C C17 0.8383(4) -0.2537(3) 0.28398(15) 0.0383(7) Uani d 1 H H17A 0.9229 -0.2705 0.3143 0.057 Uiso calc 1 H H17B 0.8637 -0.2649 0.2340 0.057 Uiso calc 1 H H17C 0.7277 -0.3129 0.2938 0.057 Uiso calc 1 C C18 0.8317(4) -0.0933(3) 0.38032(15) 0.0461(8) Uani d 1 H H18A 0.7258 -0.1494 0.3976 0.069 Uiso calc 1 H H18B 0.8392 -0.0047 0.3909 0.069 Uiso calc 1 H H18C 0.9252 -0.1109 0.4039 0.069 Uiso calc 1 C C19 0.5967(3) 0.1584(2) 0.42272(13) 0.0290(6) Uani d 1 H H19 0.6217 0.0766 0.4166 0.035 Uiso calc 1 C C20 0.4130(4) 0.1287(3) 0.40018(18) 0.0467(8) Uani d 1 H H20A 0.3450 0.0522 0.4228 0.070 Uiso calc 1 H H20B 0.4012 0.1145 0.3484 0.070 Uiso calc 1 H H20C 0.3751 0.2003 0.4149 0.070 Uiso calc 1 C C21 0.6171(4) 0.1952(3) 0.50277(14) 0.0486(9) Uani d 1 H H21A 0.5929 0.2749 0.5118 0.073 Uiso calc 1 H H21B 0.7321 0.2064 0.5185 0.073 Uiso calc 1 H H21C 0.5392 0.1280 0.5290 0.073 Uiso calc 1 C C22 0.9557(3) 0.3395(2) 0.41777(13) 0.0286(6) Uani d 1 H H22 0.9246 0.3756 0.4631 0.034 Uiso calc 1 C C23 1.0335(4) 0.2414(3) 0.44175(15) 0.0397(7) Uani d 1 H H23A 1.0703 0.2024 0.4002 0.059 Uiso calc 1 H H23B 0.9504 0.1757 0.4669 0.059 Uiso calc 1 H H23C 1.1299 0.2831 0.4736 0.059 Uiso calc 1 C C24 1.0893(3) 0.4526(3) 0.38677(14) 0.0364(7) Uani d 1 H H24A 1.1806 0.4887 0.4218 0.055 Uiso calc 1 H H24B 1.0390 0.5175 0.3750 0.055 Uiso calc 1 H H24C 1.1334 0.4236 0.3437 0.055 Uiso calc 1 C C25 0.6831(3) 0.4212(2) 0.34999(13) 0.0258(6) Uani d 1 H H25 0.7695 0.4766 0.3192 0.031 Uiso calc 1 C C26 0.6873(4) 0.5007(3) 0.41963(14) 0.0450(8) Uani d 1 H H26A 0.6597 0.5772 0.4092 0.067 Uiso calc 1 H H26B 0.7994 0.5251 0.4417 0.067 Uiso calc 1 H H26C 0.6053 0.4502 0.4522 0.067 Uiso calc 1 C C27 0.5152(4) 0.3988(3) 0.31189(15) 0.0392(7) Uani d 1 H H27A 0.4243 0.3572 0.3434 0.059 Uiso calc 1 H H27B 0.5082 0.3445 0.2688 0.059 Uiso calc 1 H H27C 0.5050 0.4803 0.2990 0.059 Uiso calc 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Br1 0.02088(14) 0.03279(18) 0.02927(15) 0.00846(11) 0.00155(11) 0.00149(12) Si1 0.0195(4) 0.0190(4) 0.0191(4) 0.0060(3) 0.0012(3) 0.0007(3) Si2 0.0215(4) 0.0220(4) 0.0204(4) 0.0066(3) 0.0003(3) 0.0017(3) Si3 0.0256(4) 0.0192(4) 0.0247(4) 0.0076(3) 0.0019(3) 0.0009(3) Si4 0.0255(4) 0.0205(4) 0.0195(4) 0.0075(3) 0.0028(3) 0.0008(3) C1 0.0272(14) 0.0233(15) 0.0229(14) 0.0060(12) 0.0038(11) 0.0043(11) C2 0.0326(16) 0.0281(17) 0.0391(17) 0.0031(13) -0.0053(13) 0.0016(13) C3 0.0416(18) 0.0255(16) 0.0336(16) 0.0103(13) 0.0054(13) 0.0078(13) C4 0.0325(15) 0.0280(16) 0.0199(13) 0.0110(12) -0.0005(11) -0.0002(11) C5 0.0398(18) 0.049(2) 0.0266(15) 0.0205(15) 0.0080(13) 0.0018(14) C6 0.0447(18) 0.047(2) 0.0228(15) 0.0122(15) -0.0018(13) -0.0007(14) C7 0.0234(15) 0.0325(17) 0.0306(15) 0.0091(12) -0.0023(12) 0.0033(13) C8 0.0280(16) 0.044(2) 0.059(2) 0.0136(14) -0.0057(15) 0.0083(16) C9 0.0287(16) 0.0406(19) 0.0425(18) 0.0022(14) -0.0059(13) 0.0037(14) C10 0.0392(17) 0.0255(16) 0.0284(15) 0.0138(13) 0.0009(13) -0.0026(12) C11 0.053(2) 0.0409(19) 0.0339(16) 0.0245(15) 0.0101(15) 0.0006(14) C12 0.055(2) 0.0358(19) 0.0371(17) 0.0182(16) -0.0091(15) -0.0096(14) C13 0.0281(15) 0.0207(15) 0.0328(15) 0.0053(12) 0.0030(12) 0.0029(12) C14 0.0303(17) 0.044(2) 0.052(2) 0.0098(14) 0.0021(14) 0.0088(15) C15 0.0404(18) 0.0301(17) 0.0447(18) 0.0030(14) 0.0061(14) 0.0067(14) C16 0.0312(15) 0.0220(16) 0.0371(16) 0.0119(12) -0.0010(12) 0.0045(12) C17 0.0431(18) 0.0310(18) 0.0456(18) 0.0180(14) 0.0007(15) 0.0072(14) C18 0.062(2) 0.042(2) 0.0410(18) 0.0268(17) -0.0133(16) -0.0041(15) C19 0.0364(16) 0.0218(16) 0.0287(15) 0.0086(12) 0.0091(12) 0.0038(12) C20 0.0369(18) 0.0338(19) 0.069(2) 0.0089(14) 0.0210(16) 0.0101(16) C21 0.075(2) 0.036(2) 0.0324(17) 0.0132(17) 0.0229(16) 0.0069(14) C22 0.0327(16) 0.0310(17) 0.0212(14) 0.0097(13) -0.0035(12) -0.0036(12) C23 0.0491(19) 0.042(2) 0.0312(16) 0.0197(15) -0.0109(14) -0.0033(14) C24 0.0348(17) 0.0362(18) 0.0322(16) 0.0041(14) -0.0043(13) -0.0040(13) C25 0.0347(16) 0.0231(15) 0.0211(13) 0.0117(12) 0.0018(12) -0.0006(11) C26 0.077(2) 0.0380(19) 0.0302(16) 0.0336(17) -0.0023(16) -0.0064(14) C27 0.0388(18) 0.0384(19) 0.0464(18) 0.0213(14) -0.0010(14) 0.0007(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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 Br1 Si1 Si2 103.77(3) Br1 Si1 Si3 98.44(3) Si2 Si1 Si3 116.55(3) Br1 Si1 Si4 102.65(3) Si2 Si1 Si4 115.02(4) Si3 Si1 Si4 116.59(4) C4 Si2 C7 108.70(11) C4 Si2 C1 111.49(12) C7 Si2 C1 109.69(11) C4 Si2 Si1 112.06(9) C7 Si2 Si1 106.40(9) C1 Si2 Si1 108.35(8) C10 Si3 C13 111.22(12) C10 Si3 C16 109.44(12) C13 Si3 C16 111.50(12) C10 Si3 Si1 107.75(9) C13 Si3 Si1 109.78(8) C16 Si3 Si1 106.98(9) C22 Si4 C25 104.78(12) C22 Si4 C19 106.42(12) C25 Si4 C19 111.59(12) C22 Si4 Si1 112.92(8) C25 Si4 Si1 111.74(8) C19 Si4 Si1 109.24(8) C2 C1 C3 107.7(2) C2 C1 Si2 115.52(18) C3 C1 Si2 114.54(18) C2 C1 H1 106.1 C3 C1 H1 106.1 Si2 C1 H1 106.1 C1 C2 H2A 109.5 C1 C2 H2B 109.5 H2A C2 H2B 109.5 C1 C2 H2C 109.5 H2A C2 H2C 109.5 H2B C2 H2C 109.5 C1 C3 H3A 109.5 C1 C3 H3B 109.5 H3A C3 H3B 109.5 C1 C3 H3C 109.5 H3A C3 H3C 109.5 H3B C3 H3C 109.5 C5 C4 C6 108.5(2) C5 C4 Si2 114.13(17) C6 C4 Si2 114.24(19) C5 C4 H4 106.5 C6 C4 H4 106.5 Si2 C4 H4 106.5 C4 C5 H5A 109.5 C4 C5 H5B 109.5 H5A C5 H5B 109.5 C4 C5 H5C 109.5 H5A C5 H5C 109.5 H5B C5 H5C 109.5 C4 C6 H6A 109.5 C4 C6 H6B 109.5 H6A C6 H6B 109.5 C4 C6 H6C 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 C9 C7 C8 109.7(2) C9 C7 Si2 115.43(18) C8 C7 Si2 114.49(19) C9 C7 H7 105.4 C8 C7 H7 105.4 Si2 C7 H7 105.4 C7 C8 H8A 109.5 C7 C8 H8B 109.5 H8A C8 H8B 109.5 C7 C8 H8C 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 C7 C9 H9A 109.5 C7 C9 H9B 109.5 H9A C9 H9B 109.5 C7 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C11 C10 C12 110.3(2) C11 C10 Si3 112.34(19) C12 C10 Si3 115.08(19) C11 C10 H10 106.1 C12 C10 H10 106.1 Si3 C10 H10 106.1 C10 C11 H11A 109.5 C10 C11 H11B 109.5 H11A C11 H11B 109.5 C10 C11 H11C 109.5 H11A C11 H11C 109.5 H11B C11 H11C 109.5 C10 C12 H12A 109.5 C10 C12 H12B 109.5 H12A C12 H12B 109.5 C10 C12 H12C 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C14 C13 C15 109.5(2) C14 C13 Si3 112.65(19) C15 C13 Si3 116.31(18) C14 C13 H13 105.9 C15 C13 H13 105.9 Si3 C13 H13 105.9 C13 C14 H14A 109.5 C13 C14 H14B 109.5 H14A C14 H14B 109.5 C13 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C13 C15 H15A 109.5 C13 C15 H15B 109.5 H15A C15 H15B 109.5 C13 C15 H15C 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C17 C16 C18 108.9(2) C17 C16 Si3 116.29(19) C18 C16 Si3 112.56(18) C17 C16 H16 106.1 C18 C16 H16 106.1 Si3 C16 H16 106.1 C16 C17 H17A 109.5 C16 C17 H17B 109.5 H17A C17 H17B 109.5 C16 C17 H17C 109.5 H17A C17 H17C 109.5 H17B C17 H17C 109.5 C16 C18 H18A 109.5 C16 C18 H18B 109.5 H18A C18 H18B 109.5 C16 C18 H18C 109.5 H18A C18 H18C 109.5 H18B C18 H18C 109.5 C20 C19 C21 109.0(2) C20 C19 Si4 113.92(19) C21 C19 Si4 114.62(19) C20 C19 H19 106.2 C21 C19 H19 106.2 Si4 C19 H19 106.2 C19 C20 H20A 109.5 C19 C20 H20B 109.5 H20A C20 H20B 109.5 C19 C20 H20C 109.5 H20A C20 H20C 109.5 H20B C20 H20C 109.5 C19 C21 H21A 109.5 C19 C21 H21B 109.5 H21A C21 H21B 109.5 C19 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C23 C22 C24 110.6(2) C23 C22 Si4 116.47(19) C24 C22 Si4 115.61(18) C23 C22 H22 104.1 C24 C22 H22 104.1 Si4 C22 H22 104.1 C22 C23 H23A 109.5 C22 C23 H23B 109.5 H23A C23 H23B 109.5 C22 C23 H23C 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 C22 C24 H24A 109.5 C22 C24 H24B 109.5 H24A C24 H24B 109.5 C22 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C27 C25 C26 108.5(2) C27 C25 Si4 117.05(18) C26 C25 Si4 112.35(18) C27 C25 H25 106.0 C26 C25 H25 106.0 Si4 C25 H25 106.0 C25 C26 H26A 109.5 C25 C26 H26B 109.5 H26A C26 H26B 109.5 C25 C26 H26C 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C25 C27 H27A 109.5 C25 C27 H27B 109.5 H27A C27 H27B 109.5 C25 C27 H27C 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 Si1 2.3185(7) Si1 Si2 2.4430(10) Si1 Si3 2.4448(10) Si1 Si4 2.4628(9) Si2 C4 1.908(2) Si2 C7 1.913(3) Si2 C1 1.914(3) Si3 C10 1.899(3) Si3 C13 1.899(3) Si3 C16 1.903(3) Si4 C22 1.909(3) Si4 C25 1.910(3) Si4 C19 1.911(3) C1 C2 1.532(3) C1 C3 1.543(4) C1 H1 1.0000 C2 H2A 0.9800 C2 H2B 0.9800 C2 H2C 0.9800 C3 H3A 0.9800 C3 H3B 0.9800 C3 H3C 0.9800 C4 C5 1.528(4) C4 C6 1.536(4) C4 H4 1.0000 C5 H5A 0.9800 C5 H5B 0.9800 C5 H5C 0.9800 C6 H6A 0.9800 C6 H6B 0.9800 C6 H6C 0.9800 C7 C9 1.543(4) C7 C8 1.544(4) C7 H7 1.0000 C8 H8A 0.9800 C8 H8B 0.9800 C8 H8C 0.9800 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 C11 1.534(4) C10 C12 1.541(4) C10 H10 1.0000 C11 H11A 0.9800 C11 H11B 0.9800 C11 H11C 0.9800 C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C13 C14 1.531(4) C13 C15 1.541(4) C13 H13 1.0000 C14 H14A 0.9800 C14 H14B 0.9800 C14 H14C 0.9800 C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C16 C17 1.533(4) C16 C18 1.543(4) C16 H16 1.0000 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 C20 1.530(4) C19 C21 1.539(4) C19 H19 1.0000 C20 H20A 0.9800 C20 H20B 0.9800 C20 H20C 0.9800 C21 H21A 0.9800 C21 H21B 0.9800 C21 H21C 0.9800 C22 C23 1.525(4) C22 C24 1.538(4) C22 H22 1.0000 C23 H23A 0.9800 C23 H23B 0.9800 C23 H23C 0.9800 C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C25 C27 1.525(4) C25 C26 1.543(3) C25 H25 1.0000 C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C27 H27A 0.9800 C27 H27B 0.9800 C27 H27C 0.9800 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA C5 H5B Br1 0.98 2.80 3.711(3) 155 C16 H16 Br1 1.00 2.84 3.584(3) 131 C23 H23A Br1 0.98 2.87 3.685(3) 142 C24 H24C Br1 0.98 2.93 3.726(3) 139 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 C13 Si3 C10 C11 -172.26(19) C16 Si3 C10 C11 -48.6(2) Si1 Si3 C10 C11 67.4(2) C13 Si3 C10 C12 -44.9(2) C16 Si3 C10 C12 78.8(2) Si1 Si3 C10 C12 -165.25(18) C10 Si3 C13 C14 -52.9(2) C16 Si3 C13 C14 -175.32(19) Si1 Si3 C13 C14 66.3(2) C10 Si3 C13 C15 74.7(2) C16 Si3 C13 C15 -47.8(2) Si1 Si3 C13 C15 -166.17(17) _cod_database_fobs_code 2242574