#------------------------------------------------------------------------------ #$Date: 2024-06-07 01:15:57 +0300 (Fri, 07 Jun 2024) $ #$Revision: 292233 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/17/1571785.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_1571785 loop_ _publ_author_name 'Tani, Yosuke' 'Miyata, Kiyoshi' 'Ou, Erika' 'Oshima, Yuya' 'Komura, Mao' 'Terasaki, Morihisa' 'Kimura, Shuji' 'Ehara, Takumi' 'Kubo, Koki' 'Onda, Ken' 'Ogawa, Takuji' _publ_section_title ; Fast, Efficient, Narrowband Room-Temperature Phosphorescence from Metal-Free 1,2-Diketones: Rational Design and Mechanism ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02841D _journal_year 2024 _chemical_formula_moiety 'C34 H56 Br2 O2 S2 Si2' _chemical_formula_sum 'C34 H56 Br2 O2 S2 Si2' _chemical_formula_weight 776.90 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_block_doi 10.5517/ccdc.csd.cc2g5zh4 _audit_creation_date 2023-06-14 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2023-06-14 deposited with the CCDC. 2024-06-03 downloaded from the CCDC. ; _cell_angle_alpha 76.484(4) _cell_angle_beta 77.312(4) _cell_angle_gamma 76.710(4) _cell_formula_units_Z 1 _cell_length_a 9.4163(4) _cell_length_b 10.5452(5) _cell_length_c 10.6006(5) _cell_measurement_reflns_used 7628 _cell_measurement_temperature 123 _cell_measurement_theta_max 29.6940 _cell_measurement_theta_min 1.9960 _cell_volume 980.61(8) _computing_cell_refinement 'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 123.15 _diffrn_detector 'Rigaku HyPix-6000 area detector' _diffrn_detector_area_resol_mean 10.0 _diffrn_detector_type 'HPC area detector' _diffrn_measured_fraction_theta_full 0.967 _diffrn_measured_fraction_theta_max 0.755 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -11.00 30.00 0.50 3.00 -- 10.29 -99.00 60.00 82 2 \w 14.00 61.00 0.50 3.00 -- 10.29-119.00 110.00 94 3 \w 33.00 82.00 0.50 3.00 -- 10.29-156.00 -44.00 98 4 \w -11.00 50.00 0.50 3.00 -- 10.29 -99.00-150.00 122 5 \w -8.00 34.00 0.50 3.00 -- 10.29 -99.00 -30.00 84 6 \w -64.00 33.00 0.50 3.00 -- 10.29 -57.00 90.00 194 7 \w -11.00 34.00 0.50 3.00 -- -5.05 -99.00 0.00 90 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy-R' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0098990000 _diffrn_orient_matrix_UB_12 0.0688948000 _diffrn_orient_matrix_UB_13 -0.0274402000 _diffrn_orient_matrix_UB_21 0.0050369000 _diffrn_orient_matrix_UB_22 0.0135898000 _diffrn_orient_matrix_UB_23 0.0611546000 _diffrn_orient_matrix_UB_31 0.0778288000 _diffrn_orient_matrix_UB_32 -0.0055100000 _diffrn_orient_matrix_UB_33 -0.0198280000 _diffrn_radiation_monochromator 'multi-layer mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0217 _diffrn_reflns_av_unetI/netI 0.0266 _diffrn_reflns_Laue_measured_fraction_full 0.967 _diffrn_reflns_Laue_measured_fraction_max 0.755 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 10427 _diffrn_reflns_point_group_measured_fraction_full 0.967 _diffrn_reflns_point_group_measured_fraction_max 0.755 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.775 _diffrn_reflns_theta_min 2.007 _diffrn_source 'rotating anode X-ray generator' _diffrn_source_type PhotonJet-R _exptl_absorpt_coefficient_mu 2.261 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.64674 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.316 _exptl_crystal_description block _exptl_crystal_F_000 406 _exptl_crystal_preparation 'recrystallized from (TMS)2O,Luminescent' _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: hexamethyldisiloxane' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.401 _refine_diff_density_min -0.355 _refine_diff_density_rms 0.053 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 222 _refine_ls_number_reflns 4223 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.028 _refine_ls_R_factor_all 0.0292 _refine_ls_R_factor_gt 0.0254 _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^)+(0.0337P)^2^+0.4035P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0648 _refine_ls_wR_factor_ref 0.0667 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3861 _reflns_number_total 4223 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02841d4.cif _cod_data_source_block 1c _cod_database_code 1571785 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C34H56O2S2Si2Br2 _chemical_oxdiff_usercomment 'TMS2O 123K' _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_max 0.728 _shelx_estimated_absorpt_t_min 0.550 _reflns_odcompleteness_completeness 96.65 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 25.30 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C14-C15 \\sim C14-C15A with sigma of 0.02 C15-C16 \\sim C15A-C16A with sigma of 0.02 C15-C17 \\sim C15A-C17A with sigma of 0.04 C16-C17 \\sim C16A-C17A with sigma of 0.02 C14-C16 \\sim C14-C16A with sigma of 0.04 3. Others Sof(H14C)=Sof(H14D)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C16A)= Sof(H16C)=Sof(H16D)=Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(1) Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)= Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1) 4.a Secondary CH2 refined with riding coordinates: C10(H10A,H10B), C6(H6A,H6B), C11(H11A,H11B), C7(H7A,H7B), C12(H12A,H12B), C14(H14A,H14B), C14(H14C,H14D), C8(H8A,H8B), C15(H15A,H15B), C16(H16A,H16B), C16A(H16C,H16D), C15A(H15C,H15D) 4.b Aromatic/amide H refined with riding coordinates: C4(H4) 4.c Idealised Me refined as rotating group: C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F) ; _shelx_res_file ; TITL exp_903_a.res in P-1 exp_903.res created by SHELXL-2018/3 at 18:45:28 on 14-Jun-2023 REM Old TITL exp_903 in P-1 REM SHELXT solution in P-1: R1 0.170, Rweak 0.014, Alpha 0.054 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C17 O Si S Br CELL 0.71073 9.4163 10.5452 10.6006 76.484 77.312 76.71 ZERR 1 0.0004 0.0005 0.0005 0.004 0.004 0.004 LATT 1 SFAC C H Br O S Si UNIT 34 56 2 2 2 2 SADI C14 C15 C14 C15A SADI C15 C16 C15A C16A SADI 0.04 C15 C17 C15A C17A SADI C16 C17 C16A C17A SADI 0.04 C14 C16 C14 C16A L.S. 4 PLAN 10 SIZE 0.15 0.2 0.3 TEMP -150 CONF BOND list 4 MORE -1 BOND $H fmap 2 acta REM REM REM WGHT 0.033700 0.403500 FVAR 0.48469 0.80353 BR1 3 0.669770 0.948685 0.341195 11.00000 0.05892 0.02249 = 0.02973 -0.00832 -0.01995 -0.00952 S1 5 0.567648 0.713269 0.092812 11.00000 0.03267 0.01627 = 0.01951 -0.00402 -0.00852 -0.00645 SI1 6 0.681615 0.426412 0.247497 11.00000 0.02213 0.01676 = 0.02024 -0.00529 -0.00482 -0.00348 O1 4 0.566658 1.090345 0.082385 11.00000 0.09930 0.01957 = 0.04919 0.00005 -0.04801 -0.01638 C10 1 0.703714 0.367024 0.424301 11.00000 0.02172 0.01970 = 0.02308 -0.00561 -0.00611 -0.00298 AFIX 23 H10A 2 0.787175 0.401953 0.437705 11.00000 -1.20000 H10B 2 0.612988 0.406866 0.479600 11.00000 -1.20000 AFIX 0 C5 1 0.643216 0.613368 0.223619 11.00000 0.02351 0.01934 = 0.01862 -0.00301 -0.00340 -0.00556 C3 1 0.639063 0.826734 0.249946 11.00000 0.02902 0.02075 = 0.02012 -0.00681 -0.00313 -0.00829 C6 1 0.522538 0.372551 0.209937 11.00000 0.02839 0.02023 = 0.02385 -0.00704 -0.00680 -0.00592 AFIX 23 H6A 2 0.504220 0.421620 0.121474 11.00000 -1.20000 H6B 2 0.551527 0.277031 0.205784 11.00000 -1.20000 AFIX 0 C4 1 0.674280 0.689704 0.299302 11.00000 0.02778 0.02068 = 0.01962 -0.00434 -0.00580 -0.00526 AFIX 43 H4 2 0.715431 0.653434 0.377165 11.00000 -1.20000 AFIX 0 C2 1 0.580171 0.858723 0.135568 11.00000 0.03099 0.01915 = 0.01979 -0.00651 -0.00523 -0.00756 C1 1 0.539591 0.992175 0.058355 11.00000 0.04158 0.01901 = 0.02400 -0.00343 -0.01050 -0.00671 C11 1 0.731816 0.215871 0.475516 11.00000 0.03025 0.02065 = 0.02419 -0.00416 -0.00645 -0.00384 AFIX 23 H11A 2 0.643044 0.181144 0.474398 11.00000 -1.20000 H11B 2 0.815820 0.173436 0.415489 11.00000 -1.20000 AFIX 0 C7 1 0.378002 0.392890 0.307455 11.00000 0.02737 0.03768 = 0.02793 -0.01188 -0.00479 -0.00882 AFIX 23 H7A 2 0.396239 0.346813 0.396774 11.00000 -1.20000 H7B 2 0.345506 0.488857 0.308721 11.00000 -1.20000 AFIX 0 C12 1 0.766462 0.178107 0.614474 11.00000 0.03599 0.02877 = 0.02618 -0.00074 -0.00973 -0.00378 AFIX 23 H12A 2 0.684148 0.223270 0.673871 11.00000 -1.20000 H12B 2 0.857407 0.209903 0.614879 11.00000 -1.20000 AFIX 0 C14 1 0.851806 0.379927 0.123741 11.00000 0.02769 0.03962 = 0.03323 -0.01544 -0.00162 -0.00543 PART 1 AFIX 23 H14A 2 0.831326 0.426536 0.035195 21.00000 -1.20000 H14B 2 0.932997 0.415490 0.140587 21.00000 -1.20000 AFIX 23 PART 2 H14C 2 0.917568 0.443603 0.115074 -21.00000 -1.20000 H14D 2 0.904289 0.291436 0.162236 -21.00000 -1.20000 AFIX 0 PART 0 C8 1 0.254362 0.342137 0.275634 11.00000 0.02957 0.04403 = 0.04467 -0.01605 -0.00714 -0.01090 AFIX 23 H8A 2 0.289151 0.247593 0.268726 11.00000 -1.20000 H8B 2 0.231694 0.392285 0.188760 11.00000 -1.20000 AFIX 0 C9 1 0.113415 0.354632 0.377436 11.00000 0.02782 0.07495 = 0.04750 -0.01503 -0.00658 -0.01686 AFIX 137 H9A 2 0.040279 0.315328 0.354181 11.00000 -1.50000 H9B 2 0.073402 0.448663 0.379499 11.00000 -1.50000 H9C 2 0.135491 0.307979 0.464408 11.00000 -1.50000 AFIX 0 C13 1 0.788727 0.028586 0.667253 11.00000 0.06152 0.03447 = 0.03720 0.00589 -0.01343 0.00073 AFIX 137 H13A 2 0.872319 -0.016505 0.610572 11.00000 -1.50000 H13B 2 0.698677 -0.003404 0.667959 11.00000 -1.50000 H13C 2 0.809480 0.009676 0.757113 11.00000 -1.50000 AFIX 0 PART 1 C15 1 0.907912 0.236683 0.118635 21.00000 0.03130 0.02488 = 0.02932 -0.00662 0.00132 -0.00057 AFIX 23 H15A 2 0.822017 0.193897 0.127764 21.00000 -1.20000 H15B 2 0.957610 0.194409 0.195306 21.00000 -1.20000 AFIX 0 C16 1 1.016482 0.208643 -0.007071 21.00000 0.02909 0.04329 = 0.03356 -0.01669 0.00142 -0.00247 AFIX 23 H16A 2 1.096545 0.260012 -0.022733 21.00000 -1.20000 H16B 2 1.062382 0.113200 0.006378 21.00000 -1.20000 AFIX 0 C17 1 0.943603 0.243995 -0.128403 21.00000 0.04793 0.08079 = 0.03893 -0.03203 -0.00611 -0.00367 AFIX 137 H17A 2 1.015867 0.216083 -0.203337 21.00000 -1.50000 H17B 2 0.908378 0.340214 -0.148700 21.00000 -1.50000 H17C 2 0.859576 0.198481 -0.111402 21.00000 -1.50000 AFIX 0 PART 2 C17A 1 0.976214 0.150807 -0.049792 -21.00000 0.08328 0.07395 = 0.05405 -0.04052 0.01664 -0.02573 AFIX 137 H17D 2 1.049641 0.108263 -0.115791 -21.00000 -1.50000 H17E 2 0.877827 0.135461 -0.051117 -21.00000 -1.50000 H17F 2 1.001894 0.113017 0.037778 -21.00000 -1.50000 AFIX 0 C16A 1 0.975109 0.298331 -0.081011 -21.00000 0.03943 0.07504 = 0.04005 -0.02800 0.01565 -0.00698 AFIX 23 H16C 2 0.975257 0.332009 -0.176387 -21.00000 -1.20000 H16D 2 1.066217 0.314502 -0.060372 -21.00000 -1.20000 AFIX 0 C15A 1 0.838119 0.374923 -0.001658 -21.00000 0.04370 0.05461 = 0.02832 -0.01090 -0.00252 -0.00495 AFIX 23 H15C 2 0.816107 0.466986 -0.051453 -21.00000 -1.20000 H15D 2 0.752112 0.333190 0.004703 -21.00000 -1.20000 AFIX 0 HKLF 4 REM exp_903_a.res in P-1 REM wR2 = 0.0667, GooF = S = 1.024, Restrained GooF = 1.028 for all data REM R1 = 0.0254 for 3861 Fo > 4sig(Fo) and 0.0292 for all 4223 data REM 222 parameters refined using 5 restraints END WGHT 0.0337 0.4035 REM Highest difference peak 0.401, deepest hole -0.355, 1-sigma level 0.053 Q1 1 0.6886 0.3923 0.3375 11.00000 0.05 0.40 Q2 1 0.5798 0.7943 0.0978 11.00000 0.05 0.36 Q3 1 0.6456 0.8775 0.3374 11.00000 0.05 0.36 Q4 1 0.6680 0.5191 0.2362 11.00000 0.05 0.36 Q5 1 0.8465 0.3053 0.1616 11.00000 0.05 0.35 Q6 1 0.5806 0.9919 0.3171 11.00000 0.05 0.35 Q7 1 0.4801 1.0800 0.1188 11.00000 0.05 0.34 Q8 1 0.6058 0.6543 0.1560 11.00000 0.05 0.33 Q9 1 0.5958 0.8549 0.2001 11.00000 0.05 0.31 Q10 1 0.6552 0.6428 0.2665 11.00000 0.05 0.30 ; _shelx_res_checksum 76896 _shelx_hkl_file ; -1 0 0 1978.81 61.88 1 0 0 1997.33 61.88 1 0 0 1942.15 61.88 -1 0 0 1985.95 61.87 -1 0 0 1945.10 61.88 1 0 0 1986.89 61.88 1 0 0 1963.87 61.88 -1 0 0 1995.30 61.88 -2 0 0 324.98 10.21 2 0 0 325.43 10.22 -2 0 0 321.67 10.19 -2 0 0 317.59 10.22 -2 0 0 338.58 10.21 2 0 0 315.05 10.22 3 0 0 1326.29 41.05 -3 0 0 1304.31 41.03 -3 0 0 1298.09 41.00 3 0 0 1267.98 41.04 3 0 0 1309.74 41.04 -3 0 0 1330.73 41.03 -3 0 0 1319.38 41.05 4 0 0 167.30 5.39 -4 0 0 172.69 5.38 4 0 0 167.47 5.39 -4 0 0 165.80 5.32 -4 0 0 165.69 5.40 -4 0 0 164.90 5.37 -5 0 0 172.59 5.51 -5 0 0 175.01 5.58 -5 0 0 174.79 5.63 5 0 0 180.16 5.62 -5 0 0 177.60 5.58 -5 0 0 164.50 5.54 5 0 0 168.06 5.60 -6 0 0 140.42 4.42 -6 0 0 132.68 4.35 -6 0 0 134.64 4.46 -6 0 0 137.12 4.50 -6 0 0 130.26 4.44 -6 0 0 133.29 4.44 6 0 0 141.90 4.48 -6 0 0 131.50 4.39 -7 0 0 5.29 0.89 -7 0 0 4.67 0.74 -7 0 0 4.20 0.78 -7 0 0 4.45 0.74 7 0 0 4.77 0.79 -7 0 0 4.01 0.76 -7 0 0 4.37 0.58 -7 0 0 4.01 0.64 -8 0 0 105.82 3.65 -8 0 0 100.93 3.60 -8 0 0 104.44 3.54 -8 0 0 105.23 3.46 -9 0 0 138.29 4.58 -9 0 0 144.19 4.81 -10 0 0 7.34 1.24 -11 0 0 14.40 1.46 -11 -1 1 16.84 1.55 -10 -1 1 11.04 1.28 -9 -1 1 39.49 1.78 -9 -1 1 38.18 1.45 -8 -1 1 19.29 1.14 -8 -1 1 17.75 0.83 -8 -1 1 16.73 1.04 -7 -1 1 49.72 1.83 -7 -1 1 47.88 1.78 -7 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5.64 -3 1 -1 301.59 9.53 -3 1 -1 302.67 9.54 -3 1 -1 307.70 9.52 3 -1 1 291.38 9.53 -4 1 -1 50.27 1.70 -4 1 -1 49.90 1.70 4 -1 1 47.80 1.71 -4 1 -1 50.41 1.75 4 -1 1 50.17 1.74 5 -1 1 4.88 0.61 -5 1 -1 6.14 0.50 5 -1 1 4.56 0.50 -5 1 -1 5.91 0.53 -5 1 -1 5.27 0.63 -6 1 -1 76.88 2.59 -6 1 -1 76.93 2.71 6 -1 1 76.44 2.67 -6 1 -1 76.66 2.63 -7 1 -1 7.06 0.71 7 -1 1 5.52 0.82 -7 1 -1 5.04 0.78 -8 1 -1 47.84 1.95 -8 1 -1 49.51 1.85 8 -1 1 54.40 2.04 -8 1 -1 47.56 1.88 9 -1 1 33.89 1.77 -9 1 -1 36.78 1.75 10 -1 1 49.55 2.27 -10 1 -1 46.22 2.19 -11 1 -1 1.05 1.41 -10 -2 2 46.70 2.12 -9 -2 2 20.25 1.36 -8 -2 2 19.59 1.21 -8 -2 2 18.13 0.79 -8 -2 2 19.73 1.02 -7 -2 2 33.84 1.62 -7 -2 2 37.26 1.46 -7 -2 2 33.74 1.38 -7 -2 2 36.96 1.49 -7 -2 2 33.47 1.54 -7 -2 2 33.66 1.20 -7 -2 2 35.66 1.47 -6 -2 2 169.77 5.51 -6 -2 2 178.34 5.63 -6 -2 2 163.19 5.48 -6 -2 2 167.66 5.56 -6 -2 2 172.88 5.38 -6 -2 2 170.42 5.54 -6 -2 2 163.66 5.57 -5 -2 2 51.18 1.79 -5 -2 2 53.04 1.76 -5 -2 2 55.08 1.85 -5 -2 2 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12 151.09 5.28 6 2 12 163.06 5.22 5 2 12 66.93 2.51 4 2 12 69.43 2.54 3 2 12 169.87 5.58 2 2 12 56.63 2.13 1 2 12 26.85 1.29 0 2 12 58.85 2.12 0 2 12 53.92 2.20 1 -2 -12 21.96 1.79 1 -2 -12 23.97 1.56 -1 2 12 27.03 1.26 2 -2 -12 125.06 4.53 -2 2 12 126.72 4.09 3 -2 -12 56.58 2.70 4 -2 -12 3.88 1.72 9 3 11 5.29 1.22 8 3 11 1.15 1.08 7 3 11 18.63 1.24 7 3 11 19.18 1.30 6 3 11 70.27 2.57 5 3 11 98.49 3.39 4 3 11 54.15 2.05 3 3 11 4.62 0.85 3 3 11 5.38 0.47 2 3 11 5.60 0.81 2 3 11 4.56 0.62 1 3 11 0.97 0.75 1 3 11 -0.47 0.69 0 3 11 13.22 0.94 0 3 11 10.97 0.94 1 -3 -11 2.21 0.81 -1 3 11 1.92 0.91 -1 3 11 1.27 0.76 2 -3 -11 4.67 1.46 2 -3 -11 2.29 1.11 -2 3 11 3.49 0.84 2 -3 -11 5.11 0.86 3 -3 -11 41.98 2.23 -3 3 11 41.14 1.62 4 -3 -11 38.12 2.24 4 -3 -11 35.09 1.87 -4 3 11 34.57 1.52 9 4 10 5.28 1.21 8 4 10 116.94 4.04 7 4 10 137.92 4.62 6 4 10 3.92 0.87 5 4 10 261.80 8.42 4 4 10 245.07 7.88 3 4 10 0.89 0.70 2 4 10 132.77 4.35 2 4 10 142.04 4.48 1 4 10 12.14 0.77 1 4 10 14.09 0.87 1 4 10 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8.65 1.70 6 -5 -9 7.40 1.17 -10 -6 -8 0.92 1.34 10 6 8 2.11 1.07 9 6 8 78.68 2.80 9 6 8 76.45 2.90 8 6 8 61.37 2.28 8 6 8 62.29 2.36 7 6 8 146.44 4.98 7 6 8 150.98 4.90 6 6 8 484.23 15.41 6 6 8 485.83 15.38 5 6 8 172.11 5.59 4 6 8 45.85 1.67 3 6 8 238.19 7.51 3 6 8 231.79 7.54 2 6 8 48.74 1.66 2 6 8 45.95 1.74 1 6 8 82.92 2.81 0 6 8 144.48 4.73 1 -6 -8 16.19 1.10 -1 6 8 17.54 0.97 2 -6 -8 201.82 6.79 -2 6 8 209.51 6.85 3 -6 -8 288.71 9.49 3 -6 -8 292.69 9.81 4 -6 -8 18.22 1.08 4 -6 -8 18.63 1.71 5 -6 -8 95.35 3.31 5 -6 -8 96.85 3.78 11 7 7 -0.21 1.08 -10 -7 -7 24.53 1.62 10 7 7 20.91 1.58 10 7 7 24.75 1.33 -9 -7 -7 69.44 2.77 9 7 7 72.71 2.59 9 7 7 73.64 2.72 8 7 7 28.91 1.52 8 7 7 29.69 1.33 8 7 7 32.24 1.46 7 7 7 93.91 3.13 7 7 7 91.46 3.22 -7 -7 -7 89.31 3.21 6 7 7 255.86 8.47 6 7 7 276.27 8.54 -6 -7 -7 265.65 8.53 5 7 7 113.07 3.56 5 7 7 109.66 3.59 4 7 7 114.78 3.57 -4 -7 -7 113.03 3.54 4 7 7 110.69 3.56 -4 -7 -7 104.02 3.41 3 7 7 280.65 8.74 -3 -7 -7 267.16 8.67 -3 -7 -7 276.55 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5 10 71.04 2.52 3 5 10 45.20 1.62 3 5 10 46.06 1.75 2 5 10 126.41 4.05 2 5 10 123.48 4.15 1 5 10 115.91 3.95 1 5 10 127.07 4.04 1 5 10 122.55 3.90 0 -5 -10 1.55 0.53 0 5 10 2.68 0.69 0 5 10 2.29 0.42 0 5 10 2.44 0.77 1 -5 -10 0.56 0.51 -1 5 10 1.66 0.85 -1 5 10 1.53 0.79 2 -5 -10 0.87 0.55 2 -5 -10 0.50 1.35 -2 5 10 0.65 0.83 2 -5 -10 -0.41 0.92 3 -5 -10 0.41 1.43 3 -5 -10 0.51 1.01 -3 5 10 1.00 0.87 4 -5 -10 3.31 1.61 -4 5 10 1.13 0.95 4 -5 -10 1.63 1.05 5 -5 -10 9.21 1.23 6 -5 -10 8.15 1.27 10 6 9 22.06 1.46 9 6 9 13.44 1.26 9 6 9 9.58 1.12 8 6 9 18.25 1.26 8 6 9 16.95 1.19 7 6 9 123.35 4.14 6 6 9 9.44 0.90 5 6 9 397.02 12.63 4 6 9 713.16 22.69 4 6 9 723.30 22.67 3 6 9 171.92 5.74 3 6 9 180.33 5.69 2 6 9 211.34 6.51 2 6 9 195.06 6.43 1 6 9 366.66 11.68 0 6 9 4.19 0.73 0 6 9 3.82 0.66 -1 6 9 32.56 1.38 -1 6 9 31.44 1.37 2 -6 -9 57.21 2.23 -2 6 9 65.70 2.28 3 -6 -9 6.22 1.47 3 -6 -9 5.25 0.90 4 -6 -9 148.43 5.10 4 -6 -9 135.88 4.66 5 -6 -9 39.00 1.73 10 7 8 34.33 1.63 -10 -7 -8 32.43 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-10 -7 -9 32.78 1.95 9 7 9 1.19 1.01 -9 -7 -9 -1.19 1.22 9 7 9 1.54 1.18 -8 -7 -9 33.13 1.71 8 7 9 34.51 1.57 8 7 9 31.38 1.69 7 7 9 15.86 1.13 7 7 9 17.05 1.17 6 7 9 20.34 1.13 6 7 9 19.35 1.11 5 7 9 58.94 2.14 4 7 9 25.47 1.14 3 7 9 36.93 1.48 3 7 9 35.20 1.38 2 7 9 25.11 1.22 2 7 9 26.76 1.09 1 7 9 38.50 1.56 0 7 9 17.76 1.06 1 -7 -9 37.06 1.51 2 -7 -9 15.48 1.60 2 -7 -9 14.46 0.99 3 -7 -9 1.48 1.52 3 -7 -9 -0.16 0.82 4 -7 -9 2.50 0.90 10 8 8 108.52 3.80 -10 -8 -8 111.58 3.98 -9 -8 -8 133.03 4.69 9 8 8 140.55 4.56 9 8 8 144.34 4.68 8 8 8 7.88 0.96 8 8 8 8.47 1.12 -8 -8 -8 6.29 1.10 7 8 8 90.37 3.04 7 8 8 88.61 3.12 -7 -8 -8 83.02 3.09 6 8 8 106.56 3.52 6 8 8 103.21 3.55 -6 -8 -8 101.10 3.52 5 8 8 26.41 1.21 -5 -8 -8 24.66 1.16 4 8 8 145.53 4.49 4 8 8 147.32 4.49 3 8 8 95.55 3.03 -3 -8 -8 89.47 2.94 -3 -8 -8 86.99 2.88 2 8 8 139.16 4.58 -2 -8 -8 139.14 4.55 -1 -8 -8 661.18 21.02 1 8 8 667.69 21.01 0 -8 -8 238.11 7.73 1 -8 -8 0.14 0.60 1 -8 -8 1.05 0.94 2 -8 -8 91.76 3.25 2 -8 -8 86.68 2.94 3 -8 -8 12.01 1.63 3 -8 -8 15.95 0.89 3 -8 -8 14.10 1.45 4 -8 -8 23.12 1.80 5 -8 -8 3.48 1.61 11 9 7 0.40 1.09 -10 -9 -7 58.07 2.51 10 9 7 61.43 2.31 -9 -9 -7 104.91 3.67 9 9 7 96.99 3.67 9 9 7 103.67 3.51 -8 -9 -7 11.71 1.10 8 9 7 9.42 1.16 -7 -9 -7 67.27 2.37 7 9 7 64.90 2.44 7 9 7 59.35 2.29 -6 -9 -7 12.30 0.91 6 9 7 13.15 0.92 6 9 7 13.68 1.04 -5 -9 -7 15.33 0.87 -5 -9 -7 14.34 0.70 5 9 7 13.80 0.92 5 9 7 13.83 0.96 -4 -9 -7 116.30 3.63 4 9 7 106.13 3.72 -4 -9 -7 108.46 3.64 4 9 7 114.83 3.75 3 9 7 148.43 4.85 -3 -9 -7 147.77 4.81 -2 -9 -7 0.67 0.66 -1 -9 -7 40.37 1.62 0 -9 -7 141.74 4.64 0 -9 -7 156.11 4.87 1 -9 -7 19.15 0.81 1 -9 -7 21.99 1.28 2 -9 -7 2.16 1.35 2 -9 -7 4.11 1.10 3 -9 -7 0.36 1.40 3 -9 -7 1.83 1.25 4 -9 -7 0.83 1.42 10 10 6 7.47 1.00 -10 -10 -6 5.56 1.35 9 10 6 40.02 1.73 -9 -10 -6 46.46 1.99 8 10 6 119.39 4.34 8 10 6 130.35 4.16 8 10 6 122.67 4.27 -8 -10 -6 122.91 4.27 -7 -10 -6 33.75 1.48 7 10 6 29.60 1.58 7 10 6 30.62 1.39 6 10 6 45.16 1.91 6 10 6 42.91 1.77 -5 -10 -6 35.53 1.41 5 10 6 35.22 1.44 5 10 6 35.35 1.54 4 10 6 20.04 1.07 -4 -10 -6 21.92 1.01 3 10 6 173.15 5.58 -3 -10 -6 169.32 5.57 -2 -10 -6 187.88 6.12 -1 -10 -6 4.13 0.86 0 -10 -6 166.93 5.55 1 -10 -6 175.34 5.87 2 -10 -6 9.70 1.48 2 -10 -6 7.95 1.23 3 -10 -6 21.12 1.73 3 -10 -6 19.73 1.55 4 -10 -6 48.53 2.40 -9 -11 -5 -0.48 1.19 9 11 5 1.02 0.85 -8 -11 -5 87.59 3.09 8 11 5 81.57 2.91 8 11 5 85.79 3.08 7 11 5 7.58 0.90 7 11 5 9.56 1.20 -7 -11 -5 8.50 1.08 6 11 5 40.50 1.75 -6 -11 -5 39.03 1.61 6 11 5 36.79 1.56 5 11 5 117.92 4.08 5 11 5 119.14 3.97 -5 -11 -5 120.62 3.96 -4 -11 -5 6.29 0.70 4 11 5 5.55 0.80 -3 -11 -5 479.21 15.12 -3 -11 -5 480.44 15.24 -2 -11 -5 408.79 12.97 -2 -11 -5 439.63 13.18 -1 -11 -5 17.28 1.18 0 -11 -5 156.57 5.27 1 -11 -5 113.58 4.01 2 -11 -5 6.71 1.26 2 -11 -5 6.86 1.49 3 -11 -5 2.52 1.32 3 -11 -5 3.85 1.55 8 12 4 6.22 1.20 8 12 4 5.53 0.85 7 12 4 0.51 0.80 7 12 4 2.87 1.07 6 12 4 2.43 0.79 6 12 4 1.30 1.07 5 12 4 37.04 1.64 5 12 4 31.35 1.41 4 12 4 67.11 2.39 -2 -12 -4 69.17 2.61 -1 -12 -4 134.00 4.59 0 -12 -4 40.36 1.89 1 -12 -4 -0.80 1.41 1 -12 -4 1.42 1.24 2 -12 -4 21.86 1.74 2 -12 -4 25.85 1.69 3 -12 -4 2.54 1.52 7 13 3 29.99 1.57 6 13 3 23.62 1.20 5 13 3 33.92 1.47 -1 -13 -3 255.54 8.42 0 -13 -3 114.74 4.40 0 -13 -3 130.43 4.38 1 -13 -3 3.26 1.40 2 -13 -3 4.20 1.51 7 4 13 132.07 4.52 3 4 13 22.95 1.36 2 4 13 74.55 2.73 1 4 13 4.34 1.02 0 4 13 26.35 1.43 -1 4 13 54.91 2.13 1 -4 -13 48.93 2.66 -2 4 13 8.49 1.14 5 5 12 23.46 1.35 4 5 12 26.13 1.40 3 5 12 54.20 2.11 2 5 12 1.04 0.96 1 5 12 72.25 2.63 0 5 12 34.80 1.57 -1 5 12 8.39 1.07 1 -5 -12 7.51 1.23 2 -5 -12 100.10 4.05 2 -5 -12 93.31 3.64 3 -5 -12 91.49 3.90 -3 5 12 122.35 3.79 8 6 11 35.14 1.75 6 6 11 116.99 4.00 5 6 11 6.60 0.99 4 6 11 75.67 2.62 4 6 11 75.54 2.71 3 6 11 28.86 1.18 3 6 11 28.41 1.41 2 6 11 46.29 1.84 1 6 11 218.44 6.70 -1 -6 -11 199.99 6.55 0 6 11 175.24 5.43 0 6 11 156.90 5.36 -1 6 11 11.21 1.07 1 -6 -11 8.09 1.08 -1 6 11 10.01 0.99 2 -6 -11 93.04 3.64 2 -6 -11 83.08 3.21 -2 6 11 93.47 3.15 3 -6 -11 16.19 1.38 -3 6 11 19.85 1.28 -4 6 11 0.37 1.08 4 -6 -11 -1.69 1.19 5 -6 -11 11.18 1.38 8 7 10 36.80 1.69 7 7 10 0.70 0.92 7 7 10 0.95 0.93 6 7 10 91.86 3.20 5 7 10 73.67 2.60 4 7 10 0.15 0.82 4 7 10 0.23 0.68 3 7 10 17.43 1.10 3 7 10 20.62 0.97 2 7 10 84.72 2.81 2 7 10 76.92 2.68 1 7 10 5.76 0.89 1 7 10 4.24 0.59 0 7 10 40.30 1.69 1 -7 -10 29.92 1.44 -1 7 10 33.66 1.50 2 -7 -10 5.76 1.55 2 -7 -10 2.68 0.93 -2 7 10 3.53 0.99 3 -7 -10 5.99 1.01 4 -7 -10 25.21 1.42 -10 -8 -9 16.96 1.56 9 8 9 67.74 2.52 -9 -8 -9 64.40 2.66 8 8 9 386.15 12.20 -8 -8 -9 376.77 12.27 8 8 9 380.01 12.31 7 8 9 218.92 7.03 -7 -8 -9 212.67 7.08 7 8 9 217.01 7.09 6 8 9 1.60 0.87 -6 -8 -9 2.42 0.84 6 8 9 2.03 0.84 5 8 9 126.82 4.13 -5 -8 -9 120.20 4.09 5 8 9 124.14 4.14 -4 -8 -9 145.45 4.86 4 8 9 158.79 4.95 -3 -8 -9 31.01 1.08 3 8 9 31.20 1.28 2 8 9 122.94 4.11 -1 -8 -9 27.15 1.29 1 8 9 28.86 1.32 0 -8 -9 53.71 2.07 0 8 9 50.98 2.01 1 -8 -9 271.29 8.38 1 -8 -9 248.66 8.20 2 -8 -9 82.48 2.89 2 -8 -9 87.18 3.20 2 -8 -9 86.33 3.44 3 -8 -9 16.52 1.55 3 -8 -9 13.38 0.98 10 9 8 50.80 2.08 -10 -9 -8 48.94 2.26 9 9 8 -0.59 1.01 9 9 8 0.11 1.22 -9 -9 -8 1.08 1.12 8 9 8 75.87 2.57 8 9 8 70.48 2.68 7 9 8 124.45 4.14 7 9 8 119.49 4.23 -7 -9 -8 125.19 4.17 6 9 8 3.44 0.86 6 9 8 2.66 0.89 -6 -9 -8 2.42 0.80 5 9 8 41.90 1.66 -5 -9 -8 41.55 1.56 5 9 8 40.91 1.68 -4 -9 -8 9.41 0.62 4 9 8 9.00 0.88 4 9 8 10.88 0.87 -3 -9 -8 60.82 2.12 -2 -9 -8 28.67 1.26 -1 -9 -8 31.03 1.40 0 -9 -8 -0.03 0.94 1 -9 -8 20.91 0.97 1 -9 -8 25.78 1.43 2 -9 -8 86.19 3.14 2 -9 -8 80.30 2.71 3 -9 -8 42.72 2.14 4 -9 -8 0.66 1.49 11 10 7 2.20 1.10 10 10 7 43.89 1.87 -10 -10 -7 45.72 2.11 9 10 7 141.20 4.67 -9 -10 -7 137.45 4.77 8 10 7 15.03 1.09 8 10 7 14.36 1.27 -8 -10 -7 12.67 1.21 7 10 7 135.34 4.78 7 10 7 141.20 4.90 6 10 7 261.23 8.71 -6 -10 -7 266.58 8.70 -5 -10 -7 1.52 0.65 5 10 7 1.88 0.84 5 10 7 0.04 0.80 4 10 7 126.60 4.11 -4 -10 -7 120.56 4.04 4 10 7 123.73 4.13 3 10 7 124.05 4.20 -3 -10 -7 128.49 4.18 -2 -10 -7 15.40 1.00 -1 -10 -7 249.83 8.10 0 -10 -7 119.07 3.85 0 -10 -7 132.84 4.18 1 -10 -7 21.85 1.40 2 -10 -7 161.44 5.70 2 -10 -7 160.09 5.52 3 -10 -7 105.30 3.90 10 11 6 38.90 1.69 -9 -11 -6 172.30 5.67 9 11 6 164.56 5.50 -8 -11 -6 32.66 1.66 8 11 6 30.94 1.46 8 11 6 35.04 1.71 7 11 6 33.54 1.68 -7 -11 -6 33.93 1.53 6 11 6 106.89 3.78 6 11 6 109.86 3.67 5 11 6 28.98 1.49 5 11 6 31.94 1.38 -5 -11 -6 33.05 1.38 -4 -11 -6 9.04 0.76 4 11 6 8.28 0.87 -4 -11 -6 7.14 0.85 3 11 6 39.90 1.61 -3 -11 -6 38.25 1.42 -3 -11 -6 39.35 1.63 -2 -11 -6 21.64 1.23 -1 -11 -6 255.40 8.31 0 -11 -6 208.05 6.87 1 -11 -6 8.48 1.27 2 -11 -6 43.33 2.13 2 -11 -6 49.88 2.42 3 -11 -6 37.25 2.05 8 12 5 94.22 3.23 7 12 5 62.90 2.30 6 12 5 2.01 0.85 6 12 5 0.77 1.09 5 12 5 20.60 1.33 5 12 5 19.59 1.14 4 12 5 1.20 0.85 -3 -12 -5 33.98 1.60 -2 -12 -5 63.99 2.44 -1 -12 -5 1.31 1.06 0 -12 -5 47.78 2.12 1 -12 -5 132.32 4.81 1 -12 -5 133.18 4.66 2 -12 -5 12.32 1.64 2 -12 -5 13.32 1.54 7 13 4 84.97 2.97 7 13 4 77.01 2.79 6 13 4 0.45 0.88 5 13 4 51.92 1.98 4 13 4 8.64 0.99 -2 -13 -4 181.90 6.10 -1 -13 -4 41.34 1.99 0 -13 -4 91.60 3.45 1 -13 -4 158.16 5.60 6 14 3 -1.66 1.16 5 14 3 0.11 0.94 4 14 3 9.21 1.05 0 -14 -3 48.38 2.40 2 5 13 52.77 2.15 1 5 13 32.74 1.62 0 5 13 0.15 1.08 5 6 12 70.69 2.65 4 6 12 138.53 4.66 3 6 12 3.65 1.02 2 6 12 40.10 1.73 1 6 12 12.88 1.14 0 6 12 9.94 1.11 1 -6 -12 71.83 2.97 -1 6 12 87.64 2.93 -2 6 12 12.00 1.18 2 -6 -12 7.53 1.30 3 -6 -12 0.66 1.29 6 7 11 101.17 3.52 5 7 11 2.03 0.80 5 7 11 1.54 0.95 4 7 11 57.39 2.08 4 7 11 56.94 2.21 3 7 11 123.11 4.07 3 7 11 124.19 4.16 2 7 11 28.43 1.41 1 7 11 6.31 1.00 0 7 11 22.82 1.32 1 -7 -11 1.77 1.02 -1 7 11 0.65 1.01 2 -7 -11 10.30 1.19 -2 7 11 13.87 1.18 3 -7 -11 38.45 1.80 -9 -8 -10 66.84 2.71 8 8 10 15.02 1.25 8 8 10 14.27 1.34 -8 -8 -10 16.51 1.33 7 8 10 136.88 4.52 7 8 10 134.36 4.56 -7 -8 -10 130.16 4.55 6 8 10 348.44 11.01 6 8 10 358.40 11.04 -6 -8 -10 326.17 11.00 5 8 10 192.87 6.01 -5 -8 -10 175.68 5.95 4 8 10 49.44 1.84 -4 -8 -10 47.19 1.74 3 8 10 187.13 5.97 3 8 10 180.79 6.03 2 8 10 30.22 1.29 2 8 10 32.74 1.44 1 8 10 31.92 1.49 0 8 10 55.12 2.14 -1 8 10 4.61 1.01 1 -8 -10 5.54 0.92 2 -8 -10 60.08 2.26 -10 -9 -9 16.52 1.52 -9 -9 -9 40.88 1.85 9 9 9 34.36 1.74 -8 -9 -9 17.64 1.28 8 9 9 17.03 1.36 8 9 9 16.96 1.27 -7 -9 -9 -0.95 0.93 7 9 9 1.18 1.02 7 9 9 -0.71 0.94 6 9 9 126.48 4.12 6 9 9 126.00 4.08 -5 -9 -9 227.82 7.38 5 9 9 236.64 7.48 5 9 9 228.39 7.46 -4 -9 -9 15.03 0.77 4 9 9 15.33 1.07 3 9 9 4.31 0.77 2 9 9 38.23 1.64 -1 -9 -9 6.39 0.91 1 9 9 7.80 0.99 0 -9 -9 19.80 1.29 1 -9 -9 13.95 1.30 1 -9 -9 10.02 0.85 2 -9 -9 -0.44 1.34 3 -9 -9 2.01 1.39 -10 -10 -8 13.51 1.48 9 10 8 1.15 1.03 -9 -10 -8 2.43 1.16 8 10 8 206.01 6.51 8 10 8 189.40 6.63 -8 -10 -8 198.69 6.55 7 10 8 291.69 9.06 7 10 8 270.89 9.13 -7 -10 -8 279.03 9.06 6 10 8 1.49 0.94 6 10 8 -0.17 0.86 -6 -10 -8 1.22 0.81 5 10 8 202.28 6.74 5 10 8 216.09 6.79 -5 -10 -8 207.08 6.66 4 10 8 397.86 12.71 4 10 8 398.29 12.69 3 10 8 0.27 0.88 -2 -10 -8 152.96 5.04 -1 -10 -8 86.72 3.08 0 -10 -8 8.64 0.65 0 -10 -8 8.87 1.15 1 -10 -8 107.30 3.84 2 -10 -8 28.93 1.78 3 -10 -8 28.36 1.94 10 11 7 11.89 1.19 -9 -11 -7 3.94 1.20 9 11 7 4.38 1.03 -8 -11 -7 62.15 2.34 8 11 7 56.62 2.23 -7 -11 -7 183.52 5.86 7 11 7 185.68 5.97 7 11 7 168.36 5.83 -6 -11 -7 66.63 2.28 6 11 7 59.85 2.30 6 11 7 59.57 2.40 5 11 7 24.66 1.27 5 11 7 25.58 1.34 4 11 7 108.59 3.64 4 11 7 106.21 3.68 -3 -11 -7 16.91 1.05 3 11 7 14.59 1.05 -2 -11 -7 1.23 0.88 -1 -11 -7 1.41 0.99 0 -11 -7 32.92 1.66 1 -11 -7 93.45 3.44 2 -11 -7 77.18 3.06 3 -11 -7 2.41 1.49 9 12 6 25.38 1.39 -9 -12 -6 28.56 1.69 8 12 6 2.29 0.97 7 12 6 53.59 2.06 6 12 6 174.22 5.70 5 12 6 66.65 2.43 5 12 6 58.63 2.28 4 12 6 14.31 1.05 -3 -12 -6 87.26 3.11 -2 -12 -6 12.57 1.15 -1 -12 -6 31.35 1.66 0 -12 -6 90.37 3.35 1 -12 -6 3.58 1.33 2 -12 -6 54.45 2.46 7 13 5 38.44 1.65 6 13 5 194.82 6.34 5 13 5 88.26 3.08 4 13 5 0.60 0.95 -3 -13 -5 30.34 1.62 -2 -13 -5 9.21 1.29 -1 -13 -5 70.29 2.78 0 -13 -5 65.25 2.71 5 14 4 24.63 1.34 4 14 4 18.68 1.25 -3 -14 -4 0.11 1.32 -2 -14 -4 6.90 1.41 0 -14 -4 3.10 1.64 1 -6 -13 1.43 1.30 4 7 12 147.16 4.94 3 7 12 0.58 1.02 2 7 12 105.86 3.67 1 7 12 80.05 2.91 1 -7 -12 9.91 1.24 2 -7 -12 23.10 1.55 -9 -8 -11 3.57 1.36 -8 -8 -11 26.82 1.61 7 8 11 59.24 2.32 -7 -8 -11 54.78 2.29 6 8 11 5.17 0.99 -6 -8 -11 6.04 1.00 5 8 11 186.39 5.97 -5 -8 -11 177.94 5.93 4 8 11 307.96 9.52 4 8 11 307.36 9.47 -4 -8 -11 280.12 9.40 3 8 11 70.44 2.41 3 8 11 65.22 2.54 2 8 11 52.08 2.09 1 8 11 165.54 5.48 0 8 11 52.01 2.10 1 -8 -11 12.59 1.15 2 -8 -11 -1.17 1.08 -9 -9 -10 1.57 1.25 8 9 10 -0.38 1.19 -8 -9 -10 0.82 1.09 7 9 10 41.64 1.79 7 9 10 42.58 1.84 -7 -9 -10 37.32 1.76 6 9 10 37.33 1.73 6 9 10 40.56 1.75 -6 -9 -10 38.77 1.61 5 9 10 1.29 0.88 5 9 10 0.97 0.94 -5 -9 -10 0.60 0.69 4 9 10 67.45 2.44 3 9 10 239.56 7.67 3 9 10 236.51 7.72 2 9 10 74.14 2.64 2 9 10 79.34 2.78 1 9 10 2.88 1.00 0 -9 -10 13.49 1.01 0 9 10 15.93 1.22 1 -9 -10 0.65 0.85 -9 -10 -9 10.58 1.32 8 10 9 45.11 1.91 8 10 9 42.87 2.04 -8 -10 -9 44.16 1.93 7 10 9 6.58 1.04 7 10 9 5.71 1.15 -7 -10 -9 5.89 0.96 6 10 9 140.61 4.90 -6 -10 -9 145.64 4.84 5 10 9 249.41 7.72 5 10 9 245.33 7.73 -5 -10 -9 228.48 7.58 4 10 9 11.45 0.99 4 10 9 12.37 1.06 3 10 9 316.14 10.13 1 10 9 13.80 1.15 1 -10 -9 29.81 1.69 2 -10 -9 22.04 1.66 3 -10 -9 50.34 2.51 -9 -11 -8 12.94 1.35 8 11 8 2.02 1.02 -8 -11 -8 3.59 1.05 7 11 8 19.78 1.26 7 11 8 18.78 1.42 -7 -11 -8 18.83 1.20 6 11 8 88.95 3.21 6 11 8 97.23 3.30 -6 -11 -8 91.28 3.13 5 11 8 217.84 6.86 5 11 8 202.23 6.80 4 11 8 59.77 2.31 4 11 8 63.09 2.32 3 11 8 6.70 1.00 2 11 8 118.12 4.03 0 -11 -8 2.54 1.13 1 -11 -8 1.77 1.25 2 -11 -8 6.05 1.46 9 12 7 -0.55 1.08 8 12 7 54.23 2.14 7 12 7 105.38 3.62 6 12 7 -0.55 0.96 5 12 7 115.70 4.02 5 12 7 116.81 3.94 4 12 7 282.74 8.97 4 12 7 271.88 8.91 3 12 7 57.96 2.22 -1 -12 -7 122.25 4.26 0 -12 -7 11.14 1.36 1 -12 -7 9.29 1.40 8 13 6 33.19 1.57 7 13 6 82.79 2.93 6 13 6 13.96 1.14 5 13 6 42.70 1.80 4 13 6 144.85 4.83 -1 -13 -6 6.75 1.31 0 -13 -6 0.39 1.38 6 14 5 42.24 1.81 5 14 5 42.53 1.83 1 -7 -13 71.62 2.86 1 -8 -12 22.32 1.45 8 9 11 18.38 1.50 7 9 11 6.75 1.15 6 9 11 1.51 0.99 5 9 11 16.81 1.16 4 9 11 66.48 2.43 0 -9 -11 43.85 1.83 7 10 10 24.35 1.48 6 10 10 65.11 2.50 5 10 10 19.78 1.25 5 10 10 19.45 1.27 4 10 10 150.60 4.99 4 10 10 149.70 5.01 3 10 10 118.29 4.00 6 11 9 1.55 1.01 6 11 9 3.14 1.09 5 11 9 13.08 1.14 5 11 9 15.12 1.16 4 11 9 38.31 1.66 4 11 9 35.56 1.66 3 11 9 124.75 4.10 3 11 9 117.22 4.12 6 12 8 50.86 2.05 5 12 8 88.25 3.07 5 12 8 80.10 2.99 4 12 8 11.71 1.15 4 12 8 9.14 1.15 0 -8 -13 14.30 1.41 7 10 11 129.27 4.49 6 10 11 3.75 1.09 5 10 11 41.06 1.79 4 10 11 20.98 1.28 6 11 10 17.08 1.32 5 11 10 0.20 1.06 4 11 10 4.47 0.98 3 11 10 4.16 0.98 4 12 9 58.36 2.31 5 11 11 61.67 2.42 0 0 0 0.00 0.00 TITL exp_903 in P-1 REM P-1 (#2 in standard setting) CELL 0.71073 9.416296 10.545172 10.600622 76.4838 77.3119 76.7096 ZERR 3.00 0.000394 0.000474 0.000455 0.0038 0.0037 0.0037 LATT 1 SFAC C H O Si S Br UNIT 102.00 168.00 6.00 6.00 6.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 81838 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.631 _oxdiff_exptl_absorpt_empirical_full_min 0.592 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.66977(2) 0.94868(2) 0.34119(2) 0.03423(7) Uani 1 1 d . . . . . S1 S 0.56765(4) 0.71327(4) 0.09281(4) 0.02178(9) Uani 1 1 d . . . . . Si1 Si 0.68161(4) 0.42641(4) 0.24750(4) 0.01927(10) Uani 1 1 d . . . . . O1 O 0.56666(19) 1.09035(14) 0.08238(15) 0.0507(4) Uani 1 1 d . . . . . C10 C 0.70371(16) 0.36702(15) 0.42430(15) 0.0211(3) Uani 1 1 d . . . . . H10A H 0.787175 0.401953 0.437705 0.025 Uiso 1 1 calc R U . . . H10B H 0.612988 0.406866 0.479600 0.025 Uiso 1 1 calc R U . . . C5 C 0.64322(16) 0.61337(15) 0.22362(15) 0.0204(3) Uani 1 1 d . . . . . C3 C 0.63906(17) 0.82673(16) 0.24995(15) 0.0224(3) Uani 1 1 d . . . . . C6 C 0.52254(17) 0.37255(16) 0.20994(15) 0.0231(3) Uani 1 1 d . . . . . H6A H 0.504220 0.421620 0.121474 0.028 Uiso 1 1 calc R U . . . H6B H 0.551527 0.277031 0.205784 0.028 Uiso 1 1 calc R U . . . C4 C 0.67428(17) 0.68970(15) 0.29930(15) 0.0222(3) Uani 1 1 d . . . . . H4 H 0.715431 0.653434 0.377165 0.027 Uiso 1 1 calc R U . . . C2 C 0.58017(17) 0.85872(16) 0.13557(15) 0.0222(3) Uani 1 1 d . . . . . C1 C 0.53959(19) 0.99217(16) 0.05836(16) 0.0274(3) Uani 1 1 d . . . . . C11 C 0.73182(18) 0.21587(16) 0.47552(16) 0.0249(3) Uani 1 1 d . . . . . H11A H 0.643044 0.181144 0.474398 0.030 Uiso 1 1 calc R U . . . H11B H 0.815820 0.173436 0.415489 0.030 Uiso 1 1 calc R U . . . C7 C 0.37800(18) 0.39289(19) 0.30745(17) 0.0296(4) Uani 1 1 d . . . . . H7A H 0.396239 0.346813 0.396774 0.036 Uiso 1 1 calc R U . . . H7B H 0.345506 0.488857 0.308721 0.036 Uiso 1 1 calc R U . . . C12 C 0.7665(2) 0.17811(18) 0.61447(17) 0.0308(4) Uani 1 1 d . . . . . H12A H 0.684148 0.223270 0.673871 0.037 Uiso 1 1 calc R U . . . H12B H 0.857407 0.209903 0.614879 0.037 Uiso 1 1 calc R U . . . C14 C 0.85181(19) 0.3799(2) 0.12374(18) 0.0328(4) Uani 1 1 d D . . . . H14A H 0.831326 0.426536 0.035195 0.039 Uiso 0.804(5) 1 calc R U P A 1 H14B H 0.932997 0.415490 0.140587 0.039 Uiso 0.804(5) 1 calc R U P A 1 H14C H 0.917568 0.443603 0.115074 0.039 Uiso 0.196(5) 1 calc R U P A 2 H14D H 0.904289 0.291436 0.162236 0.039 Uiso 0.196(5) 1 calc R U P A 2 C8 C 0.25436(19) 0.3421(2) 0.2756(2) 0.0374(4) Uani 1 1 d . . . . . H8A H 0.289151 0.247593 0.268726 0.045 Uiso 1 1 calc R U . . . H8B H 0.231694 0.392285 0.188760 0.045 Uiso 1 1 calc R U . . . C9 C 0.1134(2) 0.3546(3) 0.3774(2) 0.0483(5) Uani 1 1 d . . . . . H9A H 0.040279 0.315328 0.354181 0.073 Uiso 1 1 calc R U . . . H9B H 0.073402 0.448663 0.379499 0.073 Uiso 1 1 calc R U . . . H9C H 0.135491 0.307979 0.464408 0.073 Uiso 1 1 calc R U . . . C13 C 0.7887(3) 0.0286(2) 0.6673(2) 0.0475(5) Uani 1 1 d . . . . . H13A H 0.872319 -0.016505 0.610572 0.071 Uiso 1 1 calc R U . . . H13B H 0.698677 -0.003404 0.667959 0.071 Uiso 1 1 calc R U . . . H13C H 0.809480 0.009676 0.757113 0.071 Uiso 1 1 calc R U . . . C15 C 0.9079(2) 0.2367(2) 0.1186(2) 0.0301(6) Uani 0.804(5) 1 d D . P A 1 H15A H 0.822017 0.193897 0.127764 0.036 Uiso 0.804(5) 1 calc R U P A 1 H15B H 0.957610 0.194409 0.195306 0.036 Uiso 0.804(5) 1 calc R U P A 1 C16 C 1.0165(3) 0.2086(3) -0.0071(2) 0.0356(6) Uani 0.804(5) 1 d D . P A 1 H16A H 1.096545 0.260012 -0.022733 0.043 Uiso 0.804(5) 1 calc R U P A 1 H16B H 1.062382 0.113200 0.006378 0.043 Uiso 0.804(5) 1 calc R U P A 1 C17 C 0.9436(3) 0.2440(4) -0.1284(3) 0.0540(9) Uani 0.804(5) 1 d D . P A 1 H17A H 1.015867 0.216083 -0.203337 0.081 Uiso 0.804(5) 1 calc R U P A 1 H17B H 0.908378 0.340214 -0.148700 0.081 Uiso 0.804(5) 1 calc R U P A 1 H17C H 0.859576 0.198481 -0.111402 0.081 Uiso 0.804(5) 1 calc R U P A 1 C17A C 0.9762(18) 0.1508(14) -0.0498(15) 0.068(5) Uani 0.196(5) 1 d D . P A 2 H17D H 1.049641 0.108263 -0.115791 0.103 Uiso 0.196(5) 1 calc R U P A 2 H17E H 0.877827 0.135461 -0.051117 0.103 Uiso 0.196(5) 1 calc R U P A 2 H17F H 1.001894 0.113017 0.037778 0.103 Uiso 0.196(5) 1 calc R U P A 2 C16A C 0.9751(13) 0.2983(13) -0.0810(13) 0.053(4) Uani 0.196(5) 1 d D . P A 2 H16C H 0.975257 0.332009 -0.176387 0.063 Uiso 0.196(5) 1 calc R U P A 2 H16D H 1.066217 0.314502 -0.060372 0.063 Uiso 0.196(5) 1 calc R U P A 2 C15A C 0.8381(11) 0.3749(12) -0.0017(9) 0.043(3) Uani 0.196(5) 1 d D . P A 2 H15C H 0.816107 0.466986 -0.051453 0.052 Uiso 0.196(5) 1 calc R U P A 2 H15D H 0.752112 0.333190 0.004703 0.052 Uiso 0.196(5) 1 calc R U P A 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.05892(13) 0.02249(10) 0.02973(10) -0.00832(7) -0.01995(8) -0.00952(8) S1 0.0327(2) 0.01627(19) 0.01951(18) -0.00402(14) -0.00852(15) -0.00645(14) Si1 0.0221(2) 0.0168(2) 0.0202(2) -0.00529(16) -0.00482(16) -0.00348(15) O1 0.0993(12) 0.0196(7) 0.0492(8) 0.0000(6) -0.0480(8) -0.0164(7) C10 0.0217(7) 0.0197(8) 0.0231(7) -0.0056(6) -0.0061(6) -0.0030(6) C5 0.0235(7) 0.0193(7) 0.0186(7) -0.0030(6) -0.0034(6) -0.0056(6) C3 0.0290(8) 0.0208(8) 0.0201(7) -0.0068(6) -0.0031(6) -0.0083(6) C6 0.0284(8) 0.0202(8) 0.0239(8) -0.0070(6) -0.0068(6) -0.0059(6) C4 0.0278(8) 0.0207(8) 0.0196(7) -0.0043(6) -0.0058(6) -0.0053(6) C2 0.0310(8) 0.0191(8) 0.0198(7) -0.0065(6) -0.0052(6) -0.0076(6) C1 0.0416(9) 0.0190(8) 0.0240(8) -0.0034(6) -0.0105(7) -0.0067(7) C11 0.0303(8) 0.0207(8) 0.0242(8) -0.0042(6) -0.0065(6) -0.0038(6) C7 0.0274(8) 0.0377(10) 0.0279(8) -0.0119(7) -0.0048(7) -0.0088(7) C12 0.0360(9) 0.0288(9) 0.0262(8) -0.0007(7) -0.0097(7) -0.0038(7) C14 0.0277(8) 0.0396(10) 0.0332(9) -0.0154(8) -0.0016(7) -0.0054(7) C8 0.0296(9) 0.0440(11) 0.0447(11) -0.0161(9) -0.0071(8) -0.0109(8) C9 0.0278(9) 0.0750(17) 0.0475(12) -0.0150(11) -0.0066(8) -0.0169(10) C13 0.0615(13) 0.0345(11) 0.0372(11) 0.0059(9) -0.0134(9) 0.0007(9) C15 0.0313(11) 0.0249(11) 0.0293(11) -0.0066(9) 0.0013(9) -0.0006(8) C16 0.0291(11) 0.0433(15) 0.0336(13) -0.0167(12) 0.0014(9) -0.0025(10) C17 0.0479(16) 0.081(3) 0.0389(16) -0.0320(18) -0.0061(13) -0.0037(15) C17A 0.083(10) 0.074(11) 0.054(8) -0.041(8) 0.017(7) -0.026(8) C16A 0.039(6) 0.075(10) 0.040(7) -0.028(7) 0.016(5) -0.007(6) C15A 0.044(6) 0.055(7) 0.028(5) -0.011(5) -0.003(4) -0.005(5) 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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' loop_ _citation_id _citation_doi _citation_year 1 10.26434/chemrxiv-2023-h17m5 2023 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 C5 S1 C2 93.64(7) . . ? C10 Si1 C5 104.71(7) . . ? C10 Si1 C14 115.08(8) . . ? C6 Si1 C10 112.51(7) . . ? C6 Si1 C5 108.95(7) . . ? C6 Si1 C14 108.74(7) . . ? C14 Si1 C5 106.47(8) . . ? Si1 C10 H10A 108.0 . . ? Si1 C10 H10B 108.0 . . ? H10A C10 H10B 107.3 . . ? C11 C10 Si1 117.07(11) . . ? C11 C10 H10A 108.0 . . ? C11 C10 H10B 108.0 . . ? S1 C5 Si1 122.16(9) . . ? C4 C5 S1 110.11(12) . . ? C4 C5 Si1 127.68(12) . . ? C4 C3 Br1 119.92(12) . . ? C2 C3 Br1 125.83(12) . . ? C2 C3 C4 114.24(14) . . ? Si1 C6 H6A 108.4 . . ? Si1 C6 H6B 108.4 . . ? H6A C6 H6B 107.4 . . ? C7 C6 Si1 115.66(11) . . ? C7 C6 H6A 108.4 . . ? C7 C6 H6B 108.4 . . ? C5 C4 C3 113.25(14) . . ? C5 C4 H4 123.4 . . ? C3 C4 H4 123.4 . . ? C3 C2 S1 108.74(12) . . ? C3 C2 C1 126.62(14) . . ? C1 C2 S1 124.60(12) . . ? O1 C1 C2 122.68(15) . . ? O1 C1 C1 118.89(19) . 2_675 ? C2 C1 C1 118.43(17) . 2_675 ? C10 C11 H11A 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? C12 C11 C10 112.67(13) . . ? C12 C11 H11A 109.1 . . ? C12 C11 H11B 109.1 . . ? C6 C7 H7A 108.9 . . ? C6 C7 H7B 108.9 . . ? H7A C7 H7B 107.7 . . ? C8 C7 C6 113.52(14) . . ? C8 C7 H7A 108.9 . . ? C8 C7 H7B 108.9 . . ? C11 C12 H12A 109.1 . . ? C11 C12 H12B 109.1 . . ? C11 C12 C13 112.71(16) . . ? H12A C12 H12B 107.8 . . ? C13 C12 H12A 109.1 . . ? C13 C12 H12B 109.1 . . ? Si1 C14 H14A 107.7 . . ? Si1 C14 H14B 107.7 . . ? Si1 C14 H14C 107.3 . . ? Si1 C14 H14D 107.3 . . ? H14A C14 H14B 107.1 . . ? H14C C14 H14D 106.9 . . ? C15 C14 Si1 118.52(14) . . ? C15 C14 H14A 107.7 . . ? C15 C14 H14B 107.7 . . ? C15A C14 Si1 120.0(4) . . ? C15A C14 H14C 107.3 . . ? C15A C14 H14D 107.3 . . ? C7 C8 H8A 108.9 . . ? C7 C8 H8B 108.9 . . ? C7 C8 C9 113.46(16) . . ? H8A C8 H8B 107.7 . . ? C9 C8 H8A 108.9 . . ? C9 C8 H8B 108.9 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C14 C15 H15A 108.5 . . ? C14 C15 H15B 108.5 . . ? C14 C15 C16 115.24(19) . . ? H15A C15 H15B 107.5 . . ? C16 C15 H15A 108.5 . . ? C16 C15 H15B 108.5 . . ? C15 C16 H16A 108.9 . . ? C15 C16 H16B 108.9 . . ? H16A C16 H16B 107.7 . . ? C17 C16 C15 113.3(2) . . ? C17 C16 H16A 108.9 . . ? C17 C16 H16B 108.9 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? H17D C17A H17E 109.5 . . ? H17D C17A H17F 109.5 . . ? H17E C17A H17F 109.5 . . ? C16A C17A H17D 109.5 . . ? C16A C17A H17E 109.5 . . ? C16A C17A H17F 109.5 . . ? C17A C16A H16C 109.3 . . ? C17A C16A H16D 109.3 . . ? C17A C16A C15A 111.7(9) . . ? H16C C16A H16D 107.9 . . ? C15A C16A H16C 109.3 . . ? C15A C16A H16D 109.3 . . ? C14 C15A C16A 115.4(9) . . ? C14 C15A H15C 108.4 . . ? C14 C15A H15D 108.4 . . ? C16A C15A H15C 108.4 . . ? C16A C15A H15D 108.4 . . ? H15C C15A H15D 107.5 . . ? 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 Br1 C3 1.8837(15) . ? S1 C5 1.7161(16) . ? S1 C2 1.7331(15) . ? Si1 C10 1.8738(16) . ? Si1 C5 1.8870(16) . ? Si1 C6 1.8665(15) . ? Si1 C14 1.8829(17) . ? O1 C1 1.214(2) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C11 1.540(2) . ? C5 C4 1.375(2) . ? C3 C4 1.405(2) . ? C3 C2 1.382(2) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C6 C7 1.523(2) . ? C4 H4 0.9500 . ? C2 C1 1.466(2) . ? C1 C1 1.539(3) 2_675 ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C12 1.521(2) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C8 1.516(2) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.527(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C14 H14C 0.9900 . ? C14 H14D 0.9900 . ? C14 C15 1.491(3) . ? C14 C15A 1.378(9) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8 C9 1.517(3) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C15 C16 1.535(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C16 C17 1.520(4) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C17A H17D 0.9800 . ? C17A H17E 0.9800 . ? C17A H17F 0.9800 . ? C17A C16A 1.511(14) . ? C16A H16C 0.9900 . ? C16A H16D 0.9900 . ? C16A C15A 1.545(11) . ? C15A H15C 0.9900 . ? C15A H15D 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Br1 C3 C4 C5 178.81(11) . . . . ? Br1 C3 C2 S1 -177.84(9) . . . . ? Br1 C3 C2 C1 4.4(2) . . . . ? S1 C5 C4 C3 -0.92(17) . . . . ? S1 C2 C1 O1 -170.71(16) . . . . ? S1 C2 C1 C1 8.9(3) . . . 2_675 ? Si1 C10 C11 C12 173.07(11) . . . . ? Si1 C5 C4 C3 176.49(11) . . . . ? Si1 C6 C7 C8 -177.52(13) . . . . ? Si1 C14 C15 C16 163.22(15) . . . . ? Si1 C14 C15A C16A -163.0(7) . . . . ? C10 Si1 C5 S1 -162.51(9) . . . . ? C10 Si1 C5 C4 20.36(15) . . . . ? C10 Si1 C6 C7 46.71(15) . . . . ? C10 Si1 C14 C15 65.19(17) . . . . ? C10 Si1 C14 C15A 157.1(6) . . . . ? C10 C11 C12 C13 177.89(15) . . . . ? C5 S1 C2 C3 -1.15(12) . . . . ? C5 S1 C2 C1 176.66(14) . . . . ? C5 Si1 C10 C11 178.18(11) . . . . ? C5 Si1 C6 C7 -68.94(14) . . . . ? C5 Si1 C14 C15 -179.30(15) . . . . ? C5 Si1 C14 C15A -87.4(6) . . . . ? C3 C2 C1 O1 6.7(3) . . . . ? C3 C2 C1 C1 -173.71(18) . . . 2_675 ? C6 Si1 C10 C11 59.99(13) . . . . ? C6 Si1 C5 S1 -41.93(11) . . . . ? C6 Si1 C5 C4 140.94(14) . . . . ? C6 Si1 C14 C15 -62.04(17) . . . . ? C6 Si1 C14 C15A 29.8(6) . . . . ? C6 C7 C8 C9 176.41(18) . . . . ? C4 C3 C2 S1 0.83(17) . . . . ? C4 C3 C2 C1 -176.93(15) . . . . ? C2 S1 C5 Si1 -176.39(9) . . . . ? C2 S1 C5 C4 1.19(12) . . . . ? C2 C3 C4 C5 0.1(2) . . . . ? C14 Si1 C10 C11 -65.31(13) . . . . ? C14 Si1 C5 S1 75.18(11) . . . . ? C14 Si1 C5 C4 -101.95(15) . . . . ? C14 Si1 C6 C7 175.40(13) . . . . ? C14 C15 C16 C17 -69.9(3) . . . . ? C17A C16A C15A C14 84.2(15) . . . . ?