#------------------------------------------------------------------------------ #$Date: 2025-01-17 03:46:25 +0200 (Fri, 17 Jan 2025) $ #$Revision: 297364 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573705.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_1573705 loop_ _publ_author_name 'Liu, Long-Hai' 'Wang, Si-Qi' 'Fan, Hua-Zhong' 'Cao, Qing' 'Cai, Zhongzheng' 'Zhu, Jian-Bo' _publ_section_title ; Chemically Recyclable Poly(thioether-thioester)s via Ring-Opening Polymerization of Seven-Membered Thiolactones ; _journal_name_full 'Polymer Chemistry' _journal_paper_doi 10.1039/D4PY01442A _journal_year 2024 _chemical_formula_moiety 'C5 H8 O S2' _chemical_formula_sum 'C5 H8 O S2' _chemical_formula_weight 148.23 _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_creation_date 2024-03-18 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-05-10 deposited with the CCDC. 2025-01-15 downloaded from the CCDC. ; _cell_angle_alpha 93.346(6) _cell_angle_beta 92.138(5) _cell_angle_gamma 109.112(5) _cell_formula_units_Z 4 _cell_length_a 8.2387(12) _cell_length_b 8.2964(13) _cell_length_c 10.4688(17) _cell_measurement_reflns_used 4919 _cell_measurement_temperature 285(2) _cell_measurement_theta_max 26.597 _cell_measurement_theta_min 3.138 _cell_volume 673.76(18) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 285.0 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0497 _diffrn_reflns_av_unetI/netI 0.0410 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.987 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 13114 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.591 _diffrn_reflns_theta_min 1.952 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.688 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6738 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0758 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.9037. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.461 _exptl_crystal_description block _exptl_crystal_F_000 312 _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.21 _refine_diff_density_max 0.324 _refine_diff_density_min -0.321 _refine_diff_density_rms 0.063 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 145 _refine_ls_number_reflns 3089 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0657 _refine_ls_R_factor_gt 0.0453 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.5198P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1110 _refine_ls_wR_factor_ref 0.1200 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2304 _reflns_number_total 3089 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4py01442a2.cif _cod_data_source_block mo_zjb_llh_4_26_0m_a _cod_database_code 1573705 _shelx_shelxl_version_number 2014/7 _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 0.869 _shelx_estimated_absorpt_t_min 0.761 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups 2.a Secondary CH2 refined with riding coordinates: C008(H00A,H00B), C009(H00I,H00J), C00B(H00C,H00D), C00C(H00K,H00L), C00D(H00E, H00F), C00E(H00M,H00N), C00F(H00G,H00H), C00G(H00O,H00P) ; _shelx_res_file ; mo_zjb_llh_4_26_0m_a.res created by SHELXL-2014/7 TITL mo_zjb_llh_4_26_0m_a_a.res in P-1 REM Old TITL mo_ZJB_LLH_4_26_0m_a.res in P-1 REM SHELXT solution in P-1 REM R1 0.172, Rweak 0.016, Alpha 0.034, Orientation as input REM Formula found by SHELXT: C12 S4 CELL 0.71073 8.2387 8.2964 10.4688 93.346 92.138 109.112 ZERR 4 0.0012 0.0013 0.0017 0.006 0.005 0.005 LATT 1 SFAC C H O S UNIT 20 32 4 8 L.S. 4 PLAN 5 0 0 SIZE 0.21 0.22 0.42 TEMP 11.85 CONF BOND $H list 4 fmap 2 acta MORE -1 REM REM REM WGHT 0.043400 0.519800 FVAR 0.84903 S001 4 0.925580 0.223682 0.903196 11.00000 0.05583 0.05294 = 0.05510 -0.00006 0.01708 0.01938 S002 4 0.735531 0.620988 0.644758 11.00000 0.05473 0.06267 = 0.04543 0.02020 0.00964 0.01248 S003 4 0.615308 0.237801 1.166206 11.00000 0.05358 0.06792 = 0.04565 0.01690 0.01505 0.01708 S004 4 0.720876 0.922168 0.384591 11.00000 0.05557 0.06280 = 0.06559 0.02749 0.00884 0.02774 O005 3 0.785863 0.392904 0.492597 11.00000 0.07223 0.04280 = 0.09456 0.01071 -0.00409 0.01844 O006 3 0.383446 0.265481 1.010204 11.00000 0.04379 0.07744 = 0.08838 0.00200 0.00252 0.02243 C007 1 0.801551 0.542487 0.502666 11.00000 0.03838 0.04516 = 0.05224 0.00789 -0.00496 0.01275 C008 1 0.655212 0.363951 0.919317 11.00000 0.05628 0.04933 = 0.04274 0.01413 0.00289 0.02011 AFIX 23 H00A 2 0.753796 0.456487 0.957561 11.00000 -1.20000 H00B 2 0.595857 0.411550 0.857914 11.00000 -1.20000 AFIX 0 C009 1 0.868872 0.658844 0.399010 11.00000 0.04749 0.05103 = 0.04347 0.00403 0.01038 0.02023 AFIX 23 H00I 2 0.917699 0.600853 0.335779 11.00000 -1.20000 H00J 2 0.960238 0.759623 0.435525 11.00000 -1.20000 AFIX 0 C00A 1 0.536755 0.291484 1.021840 11.00000 0.04480 0.04031 = 0.05263 -0.00074 0.00205 0.01449 C00B 1 0.842580 0.278996 1.155475 11.00000 0.05074 0.05078 = 0.04113 0.00618 0.00030 0.01505 AFIX 23 H00C 2 0.893973 0.394687 1.130416 11.00000 -1.20000 H00D 2 0.891774 0.274303 1.240247 11.00000 -1.20000 AFIX 0 C00C 1 0.729172 0.714406 0.332538 11.00000 0.04910 0.06776 = 0.03277 0.00925 0.00261 0.01633 AFIX 23 H00K 2 0.618317 0.630120 0.344871 11.00000 -1.20000 H00L 2 0.745456 0.712304 0.241243 11.00000 -1.20000 AFIX 0 C00D 1 0.718423 0.231632 0.848715 11.00000 0.06368 0.05494 = 0.03672 -0.00056 0.00299 0.01348 AFIX 23 H00E 2 0.722502 0.253672 0.758707 11.00000 -1.20000 H00F 2 0.633838 0.119549 0.855011 11.00000 -1.20000 AFIX 0 C00E 1 0.774624 0.846776 0.636782 11.00000 0.04925 0.06035 = 0.04066 -0.00608 0.00436 0.01599 AFIX 23 H00M 2 0.767611 0.895323 0.722126 11.00000 -1.20000 H00N 2 0.891411 0.899230 0.611876 11.00000 -1.20000 AFIX 0 C00F 1 0.893763 0.159023 1.063240 11.00000 0.06013 0.04927 = 0.05600 0.00823 0.00088 0.02507 AFIX 23 H00G 2 0.805345 0.047461 1.059425 11.00000 -1.20000 H00H 2 0.999463 0.146298 1.097710 11.00000 -1.20000 AFIX 0 C00G 1 0.654943 0.895389 0.546220 11.00000 0.05227 0.06574 = 0.06042 0.00406 0.00820 0.03049 AFIX 23 H00O 2 0.642554 1.001545 0.580704 11.00000 -1.20000 H00P 2 0.542509 0.807940 0.543630 11.00000 -1.20000 AFIX 0 HKLF 4 REM mo_zjb_llh_4_26_0m_a_a.res in P-1 REM R1 = 0.0453 for 2304 Fo > 4sig(Fo) and 0.0657 for all 3089 data REM 145 parameters refined using 0 restraints END WGHT 0.0433 0.5193 REM Highest difference peak 0.324, deepest hole -0.321, 1-sigma level 0.063 Q1 1 0.8508 0.2617 0.8678 11.00000 0.05 0.32 Q2 1 0.7592 0.8806 0.3262 11.00000 0.05 0.23 Q3 1 0.9218 1.0109 0.7765 11.00000 0.05 0.22 Q4 1 1.0761 0.7391 0.5420 11.00000 0.05 0.20 Q5 1 0.5232 0.4256 0.8832 11.00000 0.05 0.19 ; _shelx_res_checksum 39190 _shelx_hkl_file ; -1 0 0 53.59 2.30 -1 0 0 48.70 2.30 1 0 0 50.09 2.60 1 0 0 53.09 2.60 -2 0 0 3363.66 152.08 -2 0 0 3378.56 152.08 -3 0 0 319.07 13.90 -3 0 0 309.87 13.90 3 0 0 312.47 14.60 3 0 0 326.97 14.70 -4 0 0 3.00 0.80 -4 0 0 1.80 0.70 4 0 0 2.20 1.20 4 0 0 2.40 1.20 -5 0 0 38.00 2.80 -5 0 0 37.10 2.80 5 0 0 39.80 3.70 5 0 0 42.30 3.70 -6 0 0 340.37 15.60 -6 0 0 328.47 15.60 6 0 0 323.77 16.50 6 0 0 337.27 16.70 -7 0 0 1.30 1.20 -7 0 0 4.40 1.70 7 0 0 0.50 2.00 7 0 0 2.60 2.00 -8 0 0 39.50 4.00 -8 0 0 36.60 4.10 8 0 0 34.10 4.60 8 0 0 32.80 4.90 -9 0 0 65.79 5.80 -9 0 0 49.90 5.70 9 0 0 59.09 5.80 -10 0 0 0.00 2.90 -10 0 0 5.00 3.40 10 -1 0 5.80 4.80 -10 1 0 9.30 3.90 9 -1 0 3.40 4.10 -9 1 0 2.10 2.70 -9 1 0 6.00 2.60 8 -1 0 19.00 4.40 -8 1 0 19.50 3.40 -8 1 0 17.50 3.70 7 -1 0 3.00 2.20 7 -1 0 2.60 2.50 -7 1 0 1.90 1.40 -7 1 0 0.40 1.40 6 -1 0 96.89 7.40 6 -1 0 100.49 7.50 -6 1 0 102.39 6.20 -6 1 0 103.19 6.30 5 -1 0 22.30 3.40 5 -1 0 15.40 1.20 5 -1 0 23.00 3.50 5 -1 0 15.60 1.70 -5 1 0 16.80 2.00 -5 1 0 16.60 2.30 4 -1 0 16.40 1.50 4 -1 0 13.20 2.50 4 -1 0 16.60 1.40 4 -1 0 22.00 3.10 -4 1 0 15.30 1.80 3 -1 0 976.30 42.60 3 -1 0 1019.40 44.00 3 -1 0 1027.60 44.00 3 -1 0 1003.40 42.60 -3 1 0 968.60 42.80 -3 1 0 1013.30 42.90 2 -1 0 30.60 2.00 2 -1 0 31.60 2.60 2 -1 0 31.80 2.00 -2 1 0 28.50 2.00 -2 1 0 31.60 2.10 1 -1 0 0.50 0.30 1 -1 0 0.10 0.30 1 -1 0 0.50 0.50 -1 1 0 -0.40 0.30 -1 1 0 2.60 0.50 -1 1 0 0.00 0.30 0 -1 0 50.09 2.60 0 -1 0 58.29 3.00 0 -1 0 55.59 2.70 0 1 0 58.89 2.70 0 1 0 52.39 2.60 -1 -1 0 12.50 0.80 1 1 0 13.90 0.80 3 1 0 2797.72 119.59 3 1 0 2927.51 119.69 -4 -1 0 12.10 1.00 -4 -1 0 12.90 1.00 4 1 0 17.40 1.50 4 1 0 11.40 1.30 -5 -1 0 142.89 7.20 -5 -1 0 154.48 7.20 5 1 0 165.78 7.60 5 1 0 147.79 7.50 -6 -1 0 48.20 3.30 -6 -1 0 49.60 3.30 6 1 0 50.79 3.20 6 1 0 47.90 3.30 -7 -1 0 13.20 2.10 -7 -1 0 11.20 2.00 -8 -1 0 23.40 3.30 -8 -1 0 29.30 3.30 -9 -1 0 11.80 3.10 -9 -1 0 19.40 3.40 10 -2 0 2.90 6.00 -10 2 0 3.90 3.80 -10 2 0 8.20 3.40 9 -2 0 25.20 6.10 -9 2 0 21.00 4.30 -9 2 0 24.80 4.10 8 -2 0 49.70 6.80 8 -2 0 46.10 6.50 -8 2 0 39.30 4.50 -8 2 0 46.20 4.90 7 -2 0 226.58 15.50 7 -2 0 226.58 10.20 7 -2 0 229.98 14.20 7 -2 0 216.58 10.10 -7 2 0 204.38 12.00 -7 2 0 230.38 12.30 6 -2 0 143.79 10.20 6 -2 0 149.69 10.20 6 -2 0 153.48 7.70 6 -2 0 145.29 7.50 -6 2 0 134.79 8.50 -6 2 0 164.58 8.80 5 -2 0 36.30 4.30 5 -2 0 33.50 2.70 5 -2 0 34.80 2.80 5 -2 0 39.40 4.40 -5 2 0 29.90 3.10 -5 2 0 30.10 3.10 4 -2 0 420.16 21.20 4 -2 0 439.86 19.50 4 -2 0 410.26 19.30 -4 2 0 414.76 19.70 -4 2 0 454.35 20.70 3 -2 0 536.15 23.30 3 -2 0 554.54 24.80 3 -2 0 524.65 24.70 3 -2 0 498.85 23.20 -3 2 0 490.35 23.30 -3 2 0 527.55 23.40 2 -2 0 1730.13 74.49 1 -2 0 96.79 5.10 1 -2 0 95.29 5.80 1 -2 0 98.59 5.10 -1 2 0 95.59 5.10 -1 2 0 96.29 5.10 -1 2 0 103.29 6.00 0 -2 0 3647.64 172.98 0 2 0 3812.62 173.18 -2 -2 0 17.50 1.10 -2 -2 0 18.90 1.20 -5 -2 0 4.70 0.60 -5 -2 0 3.30 0.50 -6 -2 0 27.10 2.00 -6 -2 0 22.00 1.90 -7 -2 0 2.30 1.10 -7 -2 0 2.30 1.20 -8 -2 0 1.40 2.20 -8 -2 0 -0.70 1.50 -9 -2 0 5.90 2.60 -9 -2 0 13.90 3.00 10 -3 0 98.09 12.60 -10 3 0 120.09 14.10 -10 3 0 95.89 8.70 9 -3 0 4.90 4.90 -9 3 0 4.50 4.10 -9 3 0 7.40 3.30 8 -3 0 108.39 6.30 8 -3 0 92.79 9.70 8 -3 0 100.19 10.10 8 -3 0 112.89 6.50 -8 3 0 114.09 8.30 -8 3 0 108.89 8.10 7 -3 0 11.80 4.10 7 -3 0 12.50 2.20 7 -3 0 9.80 2.10 7 -3 0 15.10 4.10 -7 3 0 11.30 2.80 -7 3 0 13.50 3.00 6 -3 0 19.00 4.30 6 -3 0 26.60 2.80 6 -3 0 19.20 2.80 -6 3 0 20.80 3.40 -6 3 0 27.10 3.80 5 -3 0 86.99 7.50 5 -3 0 92.09 7.60 5 -3 0 83.59 5.50 5 -3 0 82.89 5.60 -5 3 0 79.89 5.80 -5 3 0 94.09 6.10 4 -3 0 651.73 29.90 4 -3 0 597.64 29.50 4 -3 0 622.74 27.50 4 -3 0 586.44 27.40 -4 3 0 603.24 27.60 -4 3 0 582.14 27.60 3 -3 0 -1.00 0.70 3 -3 0 0.70 1.30 3 -3 0 -1.40 1.20 -3 3 0 -0.80 0.70 -3 3 0 -0.40 0.60 2 -3 0 309.77 14.80 2 -3 0 316.07 16.20 2 -3 0 308.37 14.80 -2 3 0 311.57 14.80 -2 3 0 322.27 14.90 1 -3 0 1018.60 45.50 1 -3 0 1028.70 44.20 1 -3 0 1086.59 44.30 -1 3 0 1008.10 44.10 -1 3 0 971.60 44.00 -1 3 0 1032.80 45.50 0 -3 0 78.09 5.70 0 -3 0 103.29 5.20 0 3 0 104.99 6.10 0 3 0 91.39 4.80 -1 -3 0 2656.33 112.39 -2 -3 0 60.89 3.10 -2 -3 0 63.69 3.70 -2 -3 0 61.99 3.70 -2 -3 0 57.69 3.00 -6 -3 0 15.70 1.40 -6 -3 0 20.20 1.40 -7 -3 0 73.09 4.10 -7 -3 0 70.09 4.00 -8 -3 0 0.50 1.60 -8 -3 0 1.30 1.40 10 -4 0 1.20 1.80 10 -4 0 6.60 6.60 -10 4 0 -1.30 4.00 -10 4 0 -4.70 3.00 9 -4 0 64.69 10.00 9 -4 0 49.50 4.60 9 -4 0 54.79 4.90 9 -4 0 53.89 10.30 -9 4 0 74.59 6.80 -9 4 0 68.89 7.20 8 -4 0 1.80 5.10 8 -4 0 5.40 1.90 8 -4 0 5.50 2.20 8 -4 0 4.40 4.50 -8 4 0 4.50 2.80 -8 4 0 4.00 2.60 7 -4 0 227.48 15.80 7 -4 0 235.58 13.50 7 -4 0 239.28 16.10 7 -4 0 233.58 12.50 -7 4 0 235.38 13.40 -7 4 0 225.48 13.30 6 -4 0 54.09 4.80 6 -4 0 63.69 7.20 6 -4 0 69.59 7.60 6 -4 0 58.69 4.80 -6 4 0 60.89 5.50 -6 4 0 62.19 5.30 5 -4 0 213.48 14.00 5 -4 0 226.88 11.80 5 -4 0 194.98 13.60 5 -4 0 224.38 11.70 -5 4 0 211.48 11.80 -5 4 0 202.18 11.80 4 -4 0 3.20 2.30 4 -4 0 -0.60 0.90 4 -4 0 1.90 1.20 4 -4 0 -0.50 2.00 -4 4 0 1.70 1.20 -4 4 0 2.60 1.50 3 -4 0 40.60 4.80 3 -4 0 32.80 3.20 3 -4 0 26.20 3.00 3 -4 0 32.70 4.90 -3 4 0 36.70 3.40 -3 4 0 33.00 3.20 2 -4 0 654.53 29.90 2 -4 0 688.53 32.00 2 -4 0 682.13 30.10 -2 4 0 644.44 29.80 -2 4 0 662.03 29.90 1 -4 0 291.57 14.50 1 -4 0 319.17 16.20 -1 4 0 309.57 14.40 -1 4 0 293.67 14.30 0 -4 0 1.50 0.90 0 -4 0 1.70 1.40 0 -4 0 -0.60 0.60 0 4 0 0.00 0.70 0 4 0 0.10 0.60 -1 -4 0 379.66 17.50 -1 -4 0 384.96 18.70 -1 -4 0 391.06 17.60 -1 -4 0 396.96 18.90 -2 -4 0 459.05 21.70 -2 -4 0 453.75 21.70 -2 -4 0 480.55 21.00 -2 -4 0 509.65 21.10 -3 -4 0 0.90 0.60 -4 -4 0 595.44 24.80 -4 -4 0 565.74 24.80 -5 -4 0 4.50 0.70 -6 -4 0 3.10 0.70 -7 -4 0 2.90 1.30 -7 -4 0 1.60 0.90 -8 -4 0 13.40 2.00 -8 -4 0 12.80 1.80 10 -5 0 0.50 2.30 10 -5 0 9.10 8.00 10 -5 0 0.40 2.80 -10 5 0 0.90 3.20 9 -5 0 3.00 5.70 9 -5 0 -1.90 5.90 9 -5 0 6.70 3.00 9 -5 0 2.60 2.10 -9 5 0 4.20 3.10 -9 5 0 1.80 3.30 8 -5 0 5.70 4.90 8 -5 0 -0.40 1.80 8 -5 0 2.00 4.70 8 -5 0 3.20 2.60 -8 5 0 -0.60 2.40 -8 5 0 4.10 3.00 7 -5 0 20.00 6.10 7 -5 0 19.30 6.60 7 -5 0 19.70 3.60 7 -5 0 13.70 3.20 -7 5 0 24.30 4.50 -7 5 0 23.40 4.00 6 -5 0 136.39 13.90 6 -5 0 167.28 9.90 6 -5 0 139.09 9.60 6 -5 0 173.28 13.00 -6 5 0 160.08 10.10 -6 5 0 160.68 10.30 5 -5 0 -0.20 1.60 5 -5 0 1.30 2.80 5 -5 0 -0.70 2.80 5 -5 0 -3.00 1.20 -5 5 0 0.90 1.50 -5 5 0 2.10 1.80 4 -5 0 3.20 1.70 4 -5 0 -0.60 2.40 4 -5 0 2.50 2.70 -4 5 0 3.20 1.70 3 -5 0 67.29 5.30 3 -5 0 75.29 5.60 3 -5 0 77.39 7.30 3 -5 0 67.19 6.90 -3 5 0 72.19 5.40 -3 5 0 68.19 5.30 2 -5 0 4.50 1.50 2 -5 0 6.60 1.90 2 -5 0 1.00 2.00 2 -5 0 4.60 2.50 -2 5 0 0.60 1.10 -2 5 0 0.40 1.10 1 -5 0 8.80 2.70 1 -5 0 4.40 1.60 1 -5 0 4.00 1.60 1 -5 0 6.00 2.50 -1 5 0 6.20 1.60 0 -5 0 41.60 3.60 0 -5 0 51.09 5.20 0 -5 0 48.20 3.80 0 -5 0 45.10 5.00 0 5 0 45.40 3.20 0 5 0 45.80 3.20 -1 -5 0 195.18 10.00 -1 -5 0 198.48 11.40 -1 -5 0 193.68 11.40 -2 -5 0 5.50 1.80 -2 -5 0 2.70 1.20 -2 -5 0 3.10 1.70 -2 -5 0 3.80 1.20 -3 -5 0 58.59 3.90 -3 -5 0 50.69 3.70 -3 -5 0 69.59 4.00 -4 -5 0 -2.60 0.80 -4 -5 0 1.50 1.00 -5 -5 0 8.00 1.40 -5 -5 0 5.90 1.30 -6 -5 0 8.30 1.40 -6 -5 0 12.70 1.60 -7 -5 0 22.20 1.90 10 -6 0 12.50 9.00 10 -6 0 4.00 4.10 -10 6 0 -2.60 3.20 9 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77.39 5.60 -1 -6 0 79.69 7.00 -2 -6 0 23.80 3.80 -2 -6 0 34.90 4.50 -2 -6 0 32.70 3.40 -2 -6 0 28.40 3.20 -3 -6 0 1.50 1.50 -3 -6 0 -1.20 1.30 -3 -6 0 -0.40 1.60 -3 -6 0 -3.60 1.20 -4 -6 0 3.60 1.60 -5 -6 0 2.40 1.50 -5 -6 0 3.50 1.60 -6 -6 0 53.19 3.70 -6 -6 0 54.29 4.00 9 -7 0 12.90 4.00 9 -7 0 12.30 4.90 9 -7 0 6.40 8.50 -9 7 0 12.00 4.40 8 -7 0 -2.10 6.40 8 -7 0 6.80 3.50 8 -7 0 3.00 2.80 8 -7 0 4.30 6.50 -8 7 0 0.70 2.60 -8 7 0 0.10 4.00 7 -7 0 0.60 2.20 7 -7 0 1.30 5.40 7 -7 0 -4.30 5.30 -7 7 0 2.80 2.70 6 -7 0 190.88 12.20 6 -7 0 193.38 15.90 -6 7 0 182.98 12.10 5 -7 0 33.90 5.70 5 -7 0 36.90 7.40 5 -7 0 49.70 8.60 -5 7 0 30.80 5.20 -5 7 0 35.80 5.60 4 -7 0 41.50 7.70 4 -7 0 40.10 5.10 4 -7 0 41.30 4.90 4 -7 0 30.80 6.90 -4 7 0 41.40 4.90 -4 7 0 37.70 4.80 3 -7 0 22.10 4.20 3 -7 0 30.80 4.70 3 -7 0 20.70 5.50 3 -7 0 29.10 6.40 -3 7 0 25.90 4.20 -3 7 0 24.20 4.10 2 -7 0 75.29 8.20 2 -7 0 67.19 5.80 2 -7 0 46.70 7.50 2 -7 0 62.09 5.70 -2 7 0 78.29 5.70 -2 7 0 62.99 5.40 1 -7 0 0.30 2.90 1 -7 0 -3.50 1.40 1 -7 0 -1.00 1.70 1 -7 0 -0.30 2.90 -1 7 0 -0.20 1.40 -1 7 0 1.10 1.30 0 -7 0 102.39 9.40 0 -7 0 106.39 7.40 0 -7 0 107.99 9.30 0 -7 0 106.19 7.40 0 7 0 108.49 5.50 0 7 0 98.49 5.30 -1 -7 0 14.10 3.20 -1 -7 0 12.60 3.70 -1 -7 0 17.90 3.20 -2 -7 0 -0.10 1.70 -2 -7 0 0.60 2.50 -2 -7 0 -4.80 1.70 -2 -7 0 0.60 2.80 -3 -7 0 74.79 5.90 -3 -7 0 85.99 6.30 -3 -7 0 82.69 6.10 -3 -7 0 81.99 6.00 -4 -7 0 4.70 2.40 -4 -7 0 4.40 2.20 -5 -7 0 12.20 2.80 -5 -7 0 11.60 2.90 9 -8 0 -0.40 9.90 9 -8 0 5.20 3.80 -9 8 0 4.80 4.20 8 -8 0 5.80 3.60 8 -8 0 2.50 7.90 -8 8 0 3.80 3.30 7 -8 0 46.30 6.60 7 -8 0 52.49 7.40 7 -8 0 51.19 10.50 7 -8 0 63.89 11.00 -7 8 0 58.79 6.80 -7 8 0 43.70 7.10 6 -8 0 18.50 4.30 6 -8 0 20.70 7.50 6 -8 0 24.30 4.90 -6 8 0 16.70 4.10 -6 8 0 18.90 5.10 5 -8 0 59.49 10.40 5 -8 0 47.30 5.80 5 -8 0 50.19 9.30 -5 8 0 47.40 6.60 4 -8 0 5.00 5.10 4 -8 0 0.30 2.30 4 -8 0 1.60 2.20 4 -8 0 -2.90 4.60 -4 8 0 2.40 2.70 -4 8 0 2.50 2.40 3 -8 0 81.19 7.20 3 -8 0 82.09 7.40 3 -8 0 81.89 10.50 3 -8 0 97.89 11.00 -3 8 0 72.99 6.70 -3 8 0 78.09 6.60 2 -8 0 15.60 3.70 2 -8 0 18.80 4.20 2 -8 0 16.30 5.30 2 -8 0 15.40 5.50 -2 8 0 15.30 3.30 -2 8 0 11.10 3.00 1 -8 0 8.70 3.00 1 -8 0 6.90 4.30 1 -8 0 3.30 2.60 -1 8 0 6.20 2.00 -1 8 0 6.40 2.10 0 -8 0 36.20 6.60 0 -8 0 45.00 5.20 0 -8 0 37.70 4.80 -1 -8 0 3.30 2.10 -1 -8 0 3.60 2.60 -1 -8 0 0.00 3.30 -1 -8 0 -1.10 3.70 -2 -8 0 -2.80 2.10 -2 -8 0 2.60 2.60 -2 -8 0 2.90 3.70 -3 -8 0 -3.00 2.60 -3 -8 0 1.10 2.20 -4 -8 0 17.40 3.60 -4 -8 0 8.70 3.70 8 -9 0 17.60 7.30 8 -9 0 17.00 10.60 -8 9 0 14.50 5.30 7 -9 0 15.90 9.10 7 -9 0 -9.50 7.90 7 -9 0 5.50 3.90 -7 9 0 7.10 4.10 6 -9 0 -0.50 2.80 6 -9 0 1.40 7.40 -6 9 0 1.10 2.80 -6 9 0 -1.30 4.40 5 -9 0 -5.70 6.40 5 -9 0 -3.50 6.40 5 -9 0 -2.10 2.60 5 -9 0 1.20 4.20 -5 9 0 -1.40 2.80 -5 9 0 -3.40 3.20 4 -9 0 112.99 14.00 4 -9 0 89.09 8.40 4 -9 0 100.59 8.90 -4 9 0 95.89 8.50 3 -9 0 5.40 5.80 3 -9 0 2.30 3.10 3 -9 0 3.40 5.90 3 -9 0 4.50 2.90 -3 9 0 1.80 3.20 -3 9 0 1.80 2.50 2 -9 0 63.19 9.80 2 -9 0 72.99 10.60 2 -9 0 69.09 7.00 -2 9 0 62.39 6.30 -2 9 0 72.79 6.20 1 -9 0 -8.50 5.20 1 -9 0 -1.30 2.40 1 -9 0 -0.10 3.20 -1 9 0 2.10 2.00 0 -9 0 0.70 3.10 0 -9 0 6.20 5.60 0 -9 0 -3.40 2.50 -1 -9 0 6.50 7.50 -1 -9 0 12.80 3.90 -1 -9 0 7.30 3.30 -2 -9 0 7.50 4.00 -2 -9 0 -0.70 2.90 -2 -9 0 5.90 5.20 7 -10 0 9.40 11.20 7 -10 0 12.80 5.00 -7 10 0 7.10 4.50 6 -10 0 3.80 9.50 6 -10 0 0.30 3.50 6 -10 0 2.20 10.90 -6 10 0 2.70 3.90 5 -10 0 26.60 14.70 5 -10 0 40.50 6.90 5 -10 0 28.80 10.80 -5 10 0 26.70 6.70 -5 10 0 38.40 6.90 4 -10 0 -0.30 3.40 4 -10 0 3.40 7.60 -4 10 0 1.30 3.40 3 -10 0 -0.80 3.30 3 -10 0 0.90 6.90 -3 10 0 0.40 2.90 -3 10 0 -2.00 4.00 2 -10 0 -0.30 6.90 2 -10 0 0.00 3.00 -2 10 0 1.20 3.90 -2 10 0 -1.00 2.60 1 -10 0 15.20 5.70 1 -10 0 15.60 4.60 1 -10 0 13.80 8.00 0 -10 0 -2.90 6.70 0 -10 0 2.60 4.50 0 -10 0 -1.00 3.20 0 -10 1 7.90 7.20 0 -10 1 16.30 5.50 0 -10 1 5.90 3.50 -1 10 -1 -0.10 1.60 1 -10 1 -2.90 6.90 1 -10 1 2.80 3.50 -2 10 -1 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1.30 4.10 3 2 -12 43.40 7.30 3 2 -12 75.49 13.60 3 2 -12 53.89 8.50 -3 -2 12 39.70 11.50 -3 -2 12 49.40 7.30 2 2 -12 -0.20 3.30 2 2 -12 0.90 8.40 -2 -2 12 5.10 3.90 -2 -2 12 4.20 8.60 1 2 -12 22.40 9.00 1 2 -12 5.20 3.80 -1 -2 12 14.90 4.40 -1 -2 12 11.30 8.80 0 2 -12 115.59 10.40 0 2 -12 121.79 16.20 0 -2 12 135.09 15.80 0 -2 12 125.29 10.20 -1 2 -12 -0.70 3.30 -1 2 -12 -4.20 7.20 1 -2 12 -4.20 7.40 1 -2 12 2.00 3.40 -2 2 -12 16.30 4.40 2 -2 12 12.90 5.10 2 -2 12 31.40 10.60 2 -2 12 15.10 4.60 -3 2 -12 -1.70 3.30 -3 2 -12 7.20 12.60 3 -2 12 0.50 3.20 3 -2 12 -2.50 4.40 -4 2 -12 -3.10 4.40 4 -2 12 -3.30 4.50 4 -2 12 -2.80 3.00 4 1 -12 19.40 10.70 4 1 -12 35.10 6.00 -4 -1 12 30.00 8.80 -4 -1 12 42.30 12.10 3 1 -12 29.30 6.20 3 1 -12 36.80 10.20 -3 -1 12 40.50 6.40 -3 -1 12 26.40 11.00 2 1 -12 30.00 5.70 2 1 -12 37.00 10.20 -2 -1 12 32.70 5.70 -2 -1 12 31.30 10.20 1 1 -12 1.20 3.10 1 1 -12 4.60 7.80 -1 -1 12 -0.90 7.90 -1 -1 12 0.80 3.10 0 1 -12 -2.00 7.40 0 1 -12 5.30 3.40 0 -1 12 6.40 4.80 0 -1 12 -8.30 7.20 0 -1 12 -0.80 3.00 -1 1 -12 31.00 6.10 1 -1 12 46.30 10.80 1 -1 12 40.10 6.30 1 -1 12 40.60 6.90 -2 1 -12 0.10 7.80 -2 1 -12 0.40 3.40 2 -1 12 -4.60 3.70 2 -1 12 -1.80 2.50 2 -1 12 1.10 7.90 -3 1 -12 5.20 4.20 3 -1 12 15.80 5.20 3 -1 12 14.80 4.20 4 -1 12 1.10 3.30 5 0 -12 30.60 12.90 5 0 -12 34.20 6.40 -5 0 12 14.10 17.80 -5 0 12 27.20 6.20 4 0 -12 12.30 4.60 4 0 -12 -3.70 9.30 -4 0 12 3.60 8.90 3 0 -12 0.40 4.00 3 0 -12 8.70 8.60 -3 0 12 -2.80 3.20 -3 0 12 -4.60 8.10 2 0 -12 30.70 5.90 2 0 -12 20.80 9.40 -2 0 12 23.60 5.50 -2 0 12 26.40 9.60 1 0 -12 43.20 6.90 1 0 -12 36.60 9.80 -1 0 12 53.09 11.20 -1 0 12 40.80 6.40 0 0 -12 28.70 5.70 0 0 -12 16.60 9.10 0 0 12 36.90 5.90 0 0 12 38.60 6.90 0 0 12 46.30 10.60 -1 0 -12 61.19 7.60 -1 0 -12 53.09 11.80 1 0 12 62.89 11.30 1 0 12 54.49 6.60 1 0 12 63.39 8.40 -2 0 -12 2.60 3.20 2 0 12 0.90 3.10 2 0 12 11.30 4.70 -3 0 -12 8.30 4.40 3 0 12 5.00 3.40 4 0 12 22.00 5.30 4 0 12 11.80 3.70 5 -1 -12 5.10 4.00 5 -1 -12 -0.30 11.40 -5 1 12 4.90 4.30 -5 1 12 -0.10 10.20 4 -1 -12 8.10 4.70 4 -1 -12 53.39 12.50 -4 1 12 23.00 6.20 -4 1 12 36.50 11.20 3 -1 -12 18.70 9.90 3 -1 -12 4.60 4.50 -3 1 12 19.00 4.90 -3 1 12 17.00 9.50 2 -1 -12 90.19 14.00 2 -1 -12 76.59 8.40 -2 1 12 75.59 8.40 -2 1 12 72.49 12.90 1 -1 -12 4.10 7.60 1 -1 -12 7.70 3.70 -1 1 12 0.90 4.50 -1 1 12 5.20 3.60 -1 1 12 -3.10 7.60 0 -1 -12 30.90 5.70 0 -1 -12 20.30 10.20 0 1 12 27.20 5.40 0 1 12 30.30 9.60 0 1 12 23.60 5.70 -1 -1 -12 69.09 13.10 -1 -1 -12 66.99 8.10 1 1 12 70.29 8.00 1 1 12 40.00 11.00 1 1 12 64.39 7.10 -2 -1 -12 13.10 5.10 2 1 12 11.00 3.90 -3 -1 -12 4.60 4.40 3 1 12 1.20 3.00 3 1 12 0.10 4.00 5 -2 -12 1.60 11.20 5 -2 -12 8.50 4.90 -5 2 12 5.80 11.10 -5 2 12 7.70 4.30 4 -2 -12 3.50 4.30 4 -2 -12 3.10 9.60 -4 2 12 0.80 10.20 3 -2 -12 41.80 7.70 3 -2 -12 34.10 11.80 -3 2 12 52.49 11.90 -3 2 12 46.10 7.30 2 -2 -12 10.40 11.20 2 -2 -12 8.70 4.00 -2 2 12 11.00 4.70 -2 2 12 18.70 8.80 1 -2 -12 3.50 8.30 1 -2 -12 -6.80 3.00 -1 2 12 2.80 4.70 -1 2 12 4.80 8.20 -1 2 12 -2.40 3.20 0 -2 -12 8.40 8.50 0 -2 -12 11.70 4.50 0 2 12 8.30 8.60 0 2 12 10.80 4.90 0 2 12 8.50 3.60 -1 -2 -12 15.30 5.30 1 2 12 16.60 4.20 1 2 12 14.00 6.90 -2 -2 -12 5.90 3.90 2 2 12 8.80 4.70 2 2 12 8.40 3.90 4 -3 -12 -2.50 10.30 4 -3 -12 3.70 4.90 -4 3 12 7.00 6.00 -4 3 12 -11.60 9.60 -3 3 12 -2.20 13.60 -3 3 12 -0.30 3.80 2 -3 -12 1.10 9.40 2 -3 -12 -6.70 4.30 -2 3 12 2.60 8.90 -2 3 12 2.10 3.50 1 -3 -12 -1.60 3.40 -1 3 12 -1.50 4.70 -1 3 12 0.90 3.20 0 -3 -12 4.30 3.90 0 3 12 6.60 5.20 0 3 12 2.60 3.40 1 3 12 6.60 3.60 4 -4 -12 4.50 5.10 -4 4 12 8.30 4.80 3 -4 -12 20.10 12.30 3 -4 -12 40.30 7.60 -3 4 12 42.90 6.90 -3 4 12 28.80 14.60 2 -4 -12 -4.30 4.10 -2 4 12 3.40 3.90 1 -4 -12 11.60 5.50 -1 4 12 4.80 5.60 -1 4 12 9.70 4.20 0 -4 -12 9.40 5.10 0 4 12 4.10 3.80 1 3 -13 7.90 11.40 -1 -3 13 -5.40 3.90 -1 -3 13 -6.70 10.90 0 3 -13 11.40 11.40 0 3 -13 13.60 5.30 0 -3 13 30.50 12.50 0 -3 13 11.30 4.80 -1 3 -13 60.29 9.20 1 -3 13 62.19 14.50 1 -3 13 60.89 8.30 -2 3 -13 12.50 5.10 -2 3 -13 10.70 10.40 2 -3 13 4.00 11.00 2 2 -13 24.00 12.00 2 2 -13 19.10 5.60 -2 -2 13 26.50 6.10 -2 -2 13 22.60 12.40 1 2 -13 1.50 9.80 1 2 -13 13.60 5.70 -1 -2 13 -1.60 10.20 -1 -2 13 7.60 4.20 0 2 -13 2.50 9.90 0 -2 13 -18.20 9.70 -1 2 -13 1.10 10.00 -1 2 -13 1.00 4.10 1 -2 13 4.60 10.60 1 -2 13 1.10 3.50 -2 2 -13 -0.20 4.30 2 -2 13 -2.20 3.20 3 1 -13 -2.80 4.70 3 1 -13 7.90 10.90 -3 -1 13 8.40 11.50 -3 -1 13 -3.40 3.60 2 1 -13 3.20 4.20 2 1 -13 5.50 10.20 -2 -1 13 1.00 10.50 -2 -1 13 -0.20 3.40 1 1 -13 -2.90 3.90 1 1 -13 9.70 9.70 -1 -1 13 -3.50 5.80 -1 -1 13 -10.80 9.40 0 -1 13 2.60 3.80 -1 1 -13 54.99 13.40 -1 1 -13 82.79 9.20 1 -1 13 82.89 15.30 1 -1 13 75.89 8.50 -2 1 -13 4.90 4.30 2 -1 13 1.00 3.80 3 0 -13 29.50 12.90 -3 0 13 26.80 6.20 -3 0 13 20.50 12.10 2 0 -13 12.00 10.30 -2 0 13 28.90 12.10 -1 0 13 49.30 7.60 -1 0 13 27.80 11.70 0 0 -13 9.00 9.90 0 0 13 3.20 9.70 0 0 13 4.90 4.00 -1 0 -13 6.90 4.90 1 0 13 11.20 4.50 -2 0 -13 7.20 4.90 2 0 13 9.00 4.00 3 -1 -13 -12.00 10.60 3 -1 -13 -1.00 4.20 -3 1 13 9.70 10.70 -3 1 13 1.30 4.00 2 -1 -13 1.50 4.50 -2 1 13 12.70 12.10 1 -1 -13 4.20 4.50 1 -1 -13 17.90 10.30 -1 1 13 7.70 10.00 -1 1 13 8.40 4.20 0 -1 -13 35.00 6.80 0 1 13 21.90 5.20 -1 -1 -13 32.10 6.70 1 1 13 22.50 5.20 3 -2 -13 10.90 5.90 2 -2 -13 2.40 4.00 2 -2 -13 8.80 11.00 -2 2 13 12.30 11.10 1 -2 -13 25.00 6.50 -1 2 13 12.90 4.50 0 -2 -13 5.60 5.30 0 2 13 3.00 3.70 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 64845 _olex2_submission_special_instructions 'No special instructions were received' 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 S001 S 0.92558(10) 0.22368(10) 0.90320(8) 0.0541(2) Uani 1 1 d . . . . . S002 S 0.73553(10) 0.62099(11) 0.64476(8) 0.0551(2) Uani 1 1 d . . . . . S003 S 0.61531(10) 0.23780(11) 1.16621(8) 0.0556(2) Uani 1 1 d . . . . . S004 S 0.72088(11) 0.92217(11) 0.38459(9) 0.0582(2) Uani 1 1 d . . . . . O005 O 0.7859(3) 0.3929(3) 0.4926(3) 0.0700(7) Uani 1 1 d . . . . . O006 O 0.3834(3) 0.2655(3) 1.0102(3) 0.0695(7) Uani 1 1 d . . . . . C007 C 0.8016(3) 0.5425(4) 0.5027(3) 0.0455(6) Uani 1 1 d . . . . . C008 C 0.6552(4) 0.3640(4) 0.9193(3) 0.0484(7) Uani 1 1 d . . . . . H00A H 0.7538 0.4565 0.9576 0.058 Uiso 1 1 calc R U . . . H00B H 0.5959 0.4115 0.8579 0.058 Uiso 1 1 calc R U . . . C009 C 0.8689(4) 0.6588(4) 0.3990(3) 0.0461(6) Uani 1 1 d . . . . . H00I H 0.9177 0.6009 0.3358 0.055 Uiso 1 1 calc R U . . . H00J H 0.9602 0.7596 0.4355 0.055 Uiso 1 1 calc R U . . . C00A C 0.5368(4) 0.2915(4) 1.0218(3) 0.0460(6) Uani 1 1 d . . . . . C00B C 0.8426(4) 0.2790(4) 1.1555(3) 0.0479(7) Uani 1 1 d . . . . . H00C H 0.8940 0.3947 1.1304 0.058 Uiso 1 1 calc R U . . . H00D H 0.8918 0.2743 1.2402 0.058 Uiso 1 1 calc R U . . . C00C C 0.7292(4) 0.7144(4) 0.3325(3) 0.0504(7) Uani 1 1 d . . . . . H00K H 0.6183 0.6301 0.3449 0.060 Uiso 1 1 calc R U . . . H00L H 0.7455 0.7123 0.2412 0.060 Uiso 1 1 calc R U . . . C00D C 0.7184(4) 0.2316(4) 0.8487(3) 0.0535(7) Uani 1 1 d . . . . . H00E H 0.7225 0.2537 0.7587 0.064 Uiso 1 1 calc R U . . . H00F H 0.6338 0.1195 0.8550 0.064 Uiso 1 1 calc R U . . . C00E C 0.7746(4) 0.8468(4) 0.6368(3) 0.0510(7) Uani 1 1 d . . . . . H00M H 0.7676 0.8953 0.7221 0.061 Uiso 1 1 calc R U . . . H00N H 0.8914 0.8992 0.6119 0.061 Uiso 1 1 calc R U . . . C00F C 0.8938(4) 0.1590(4) 1.0632(3) 0.0533(7) Uani 1 1 d . . . . . H00G H 0.8053 0.0475 1.0594 0.064 Uiso 1 1 calc R U . . . H00H H 0.9995 0.1463 1.0977 0.064 Uiso 1 1 calc R U . . . C00G C 0.6549(4) 0.8954(5) 0.5462(3) 0.0567(8) Uani 1 1 d . . . . . H00O H 0.6426 1.0015 0.5807 0.068 Uiso 1 1 calc R U . . . H00P H 0.5425 0.8079 0.5436 0.068 Uiso 1 1 calc R U . . . 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 S001 0.0558(4) 0.0529(4) 0.0551(5) -0.0001(3) 0.0171(3) 0.0194(4) S002 0.0547(4) 0.0627(5) 0.0454(4) 0.0202(4) 0.0096(3) 0.0125(4) S003 0.0536(4) 0.0679(5) 0.0456(4) 0.0169(4) 0.0150(3) 0.0171(4) S004 0.0556(5) 0.0628(5) 0.0656(5) 0.0275(4) 0.0088(4) 0.0277(4) O005 0.0722(15) 0.0428(13) 0.0946(19) 0.0107(12) -0.0041(13) 0.0184(11) O006 0.0438(12) 0.0774(17) 0.0884(18) 0.0020(13) 0.0025(11) 0.0224(11) C007 0.0384(14) 0.0452(16) 0.0522(17) 0.0079(12) -0.0050(12) 0.0128(12) C008 0.0563(17) 0.0493(16) 0.0427(16) 0.0141(12) 0.0029(12) 0.0201(13) C009 0.0475(15) 0.0510(16) 0.0435(15) 0.0040(12) 0.0104(12) 0.0202(13) C00A 0.0448(16) 0.0403(15) 0.0526(17) -0.0007(12) 0.0020(12) 0.0145(12) C00B 0.0507(16) 0.0508(16) 0.0411(15) 0.0062(12) 0.0003(12) 0.0150(13) C00C 0.0491(16) 0.0678(19) 0.0328(14) 0.0092(13) 0.0026(12) 0.0163(14) C00D 0.0637(19) 0.0549(18) 0.0367(15) -0.0006(13) 0.0030(13) 0.0135(15) C00E 0.0493(16) 0.0603(18) 0.0407(15) -0.0061(13) 0.0044(12) 0.0160(14) C00F 0.0601(18) 0.0493(17) 0.0560(19) 0.0082(14) 0.0009(14) 0.0251(15) C00G 0.0523(17) 0.066(2) 0.060(2) 0.0041(16) 0.0082(14) 0.0305(16) 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' 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' 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 C00F S001 C00D 103.63(15) . . ? C007 S002 C00E 108.47(14) . . ? C00A S003 C00B 107.55(14) . . ? C00G S004 C00C 103.01(15) . . ? O005 C007 S002 117.2(2) . . ? O005 C007 C009 122.5(3) . . ? C009 C007 S002 120.3(2) . . ? H00A C008 H00B 107.8 . . ? C00A C008 H00A 109.0 . . ? C00A C008 H00B 109.0 . . ? C00A C008 C00D 113.1(2) . . ? C00D C008 H00A 109.0 . . ? C00D C008 H00B 109.0 . . ? C007 C009 H00I 109.1 . . ? C007 C009 H00J 109.1 . . ? C007 C009 C00C 112.6(2) . . ? H00I C009 H00J 107.8 . . ? C00C C009 H00I 109.1 . . ? C00C C009 H00J 109.1 . . ? O006 C00A S003 116.6(2) . . ? O006 C00A C008 122.4(3) . . ? C008 C00A S003 121.0(2) . . ? S003 C00B H00C 108.2 . . ? S003 C00B H00D 108.2 . . ? H00C C00B H00D 107.4 . . ? C00F C00B S003 116.2(2) . . ? C00F C00B H00C 108.2 . . ? C00F C00B H00D 108.2 . . ? S004 C00C H00K 108.2 . . ? S004 C00C H00L 108.2 . . ? C009 C00C S004 116.5(2) . . ? C009 C00C H00K 108.2 . . ? C009 C00C H00L 108.2 . . ? H00K C00C H00L 107.3 . . ? S001 C00D H00E 108.1 . . ? S001 C00D H00F 108.1 . . ? C008 C00D S001 116.6(2) . . ? C008 C00D H00E 108.1 . . ? C008 C00D H00F 108.1 . . ? H00E C00D H00F 107.3 . . ? S002 C00E H00M 108.3 . . ? S002 C00E H00N 108.3 . . ? H00M C00E H00N 107.4 . . ? C00G C00E S002 116.1(2) . . ? C00G C00E H00M 108.3 . . ? C00G C00E H00N 108.3 . . ? S001 C00F H00G 108.4 . . ? S001 C00F H00H 108.4 . . ? C00B C00F S001 115.6(2) . . ? C00B C00F H00G 108.4 . . ? C00B C00F H00H 108.4 . . ? H00G C00F H00H 107.4 . . ? S004 C00G H00O 108.4 . . ? S004 C00G H00P 108.4 . . ? C00E C00G S004 115.5(2) . . ? C00E C00G H00O 108.4 . . ? C00E C00G H00P 108.4 . . ? H00O C00G H00P 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 S001 C00D 1.802(3) . ? S001 C00F 1.791(3) . ? S002 C007 1.764(3) . ? S002 C00E 1.801(3) . ? S003 C00A 1.759(3) . ? S003 C00B 1.799(3) . ? S004 C00C 1.801(3) . ? S004 C00G 1.800(3) . ? O005 C007 1.203(3) . ? O006 C00A 1.210(3) . ? C007 C009 1.495(4) . ? C008 H00A 0.9700 . ? C008 H00B 0.9700 . ? C008 C00A 1.495(4) . ? C008 C00D 1.527(4) . ? C009 H00I 0.9700 . ? C009 H00J 0.9700 . ? C009 C00C 1.532(4) . ? C00B H00C 0.9700 . ? C00B H00D 0.9700 . ? C00B C00F 1.515(4) . ? C00C H00K 0.9700 . ? C00C H00L 0.9700 . ? C00D H00E 0.9700 . ? C00D H00F 0.9700 . ? C00E H00M 0.9700 . ? C00E H00N 0.9700 . ? C00E C00G 1.506(4) . ? C00F H00G 0.9700 . ? C00F H00H 0.9700 . ? C00G H00O 0.9700 . ? C00G H00P 0.9700 . ? 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 S002 C007 C009 C00C -68.9(3) . . . . ? S002 C00E C00G S004 -89.3(3) . . . . ? S003 C00B C00F S001 91.0(3) . . . . ? O005 C007 C009 C00C 109.3(3) . . . . ? C007 S002 C00E C00G 73.0(2) . . . . ? C007 C009 C00C S004 99.0(3) . . . . ? C00A S003 C00B C00F -70.4(2) . . . . ? C00A C008 C00D S001 -96.4(3) . . . . ? C00B S003 C00A O006 177.3(2) . . . . ? C00B S003 C00A C008 -2.2(3) . . . . ? C00C S004 C00G C00E 60.5(3) . . . . ? C00D S001 C00F C00B -61.0(3) . . . . ? C00D C008 C00A S003 72.8(3) . . . . ? C00D C008 C00A O006 -106.6(3) . . . . ? C00E S002 C007 O005 179.3(2) . . . . ? C00E S002 C007 C009 -2.4(3) . . . . ? C00F S001 C00D C008 64.2(3) . . . . ? C00G S004 C00C C009 -67.3(2) . . . . ?