#------------------------------------------------------------------------------ #$Date: 2025-03-22 04:26:42 +0200 (Sat, 22 Mar 2025) $ #$Revision: 298562 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/25/01/7250172.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_7250172 loop_ _publ_author_name 'Lin, Mengdi' 'Zhang, Shilong' 'Liang, Xuefeng' 'Shan, Zhenhua' 'Yang, Wenqian' 'Xie, Haijiao' _publ_section_title ; Modulation of fluorescence in novel A--D--A type phenothiazine derivatives via oxidation ; _journal_issue 12 _journal_name_full 'RSC Advances' _journal_page_first 8851 _journal_page_last 8854 _journal_paper_doi 10.1039/D5RA01383F _journal_volume 15 _journal_year 2025 _chemical_formula_moiety 'C32 H29 N O6 S' _chemical_formula_sum 'C32 H29 N O6 S' _chemical_formula_weight 555.62 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-12-23 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-12-24 deposited with the CCDC. 2025-03-12 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.1919(7) _cell_length_b 27.329(2) _cell_length_c 11.6130(9) _cell_measurement_reflns_used 12013 _cell_measurement_temperature 150.0 _cell_measurement_theta_max 0.28 _cell_measurement_theta_min 0.23 _cell_volume 2599.9(4) _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 150.0 _diffrn_measured_fraction_theta_full 0.985 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type multi-scan _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_reflns_av_R_equivalents 0.0419 _diffrn_reflns_av_unetI/netI 0.0227 _diffrn_reflns_Laue_measured_fraction_full 0.985 _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 35 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 34184 _diffrn_reflns_point_group_measured_fraction_full 0.985 _diffrn_reflns_point_group_measured_fraction_max 0.987 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 59.296 _diffrn_reflns_theta_min 2.813 _diffrn_source_current 3.57 _diffrn_source_power 0.2494716 _diffrn_source_voltage 69.88 _exptl_absorpt_coefficient_mu 0.986 _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.420 _exptl_crystal_description PRISM _exptl_crystal_F_000 1168 _exptl_crystal_size_max 0.064 _exptl_crystal_size_mid 0.026 _exptl_crystal_size_min 0.025 _refine_diff_density_max 0.263 _refine_diff_density_min -0.377 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 196 _refine_ls_number_reflns 2899 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0360 _refine_ls_R_factor_gt 0.0348 _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^)+(0.0537P)^2^+1.1110P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0968 _refine_ls_wR_factor_ref 0.0978 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2783 _reflns_number_total 2899 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5ra01383f2.cif _cod_data_source_block 3_a _cod_original_cell_volume 2599.8(4) _cod_database_code 7250172 _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 0.976 _shelx_estimated_absorpt_t_min 0.940 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Others Fixed Sof: H00A(0.5) H00B(0.5) C00M(0.5) H00H(0.5) H00L(0.5) H00M(0.5) 3.a Secondary CH2 refined with riding coordinates: C00H(H00A,H00B) 3.b Aromatic/amide H refined with riding coordinates: C008(H008), C00D(H00D), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K) 3.c Idealised Me refined as rotating group: C00L(H00C,H00E,H00G), C00M(H00H,H00L,H00M), C00N(H00N,H00O,H00P) ; _shelx_res_file ; 3_a.res created by SHELXL-2014/7 TITL 3_a_a.res in Pnma REM Old TITL 3_a in Pnma #62 REM SHELXT solution in Pnma: R1 0.097, Rweak 0.002, Alpha 0.028 REM 1.615 for 343 systematic absences, Orientation a'=-a, b'=c, c'=b REM Formula found by SHELXT: C32 N O6 S CELL 1.34138 8.1919 27.3287 11.613 90 90 90 ZERR 4 0.0007 0.0022 0.0009 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,0.5-Z SFAC C H N O S DISP C 0.0137 0.0067 57.1 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 DISP S 0.2925 0.4295 3294.4 UNIT 128 116 4 24 4 L.S. 20 PLAN 5 SIZE 0.025 0.026 0.064 TEMP -123.15 CONF BOND list 4 fmap 2 acta MORE -1 BOND $H REM REM REM WGHT 0.053700 1.111000 FVAR 0.77244 S001 5 0.160508 0.250000 0.576501 10.50000 0.01618 0.02235 = 0.02252 0.00000 -0.00120 0.00000 O002 4 0.042008 0.250000 0.668080 10.50000 0.01979 0.03070 = 0.03529 0.00000 0.00755 0.00000 O003 4 0.097613 0.250000 0.460450 10.50000 0.03097 0.03091 = 0.02865 0.00000 -0.01190 0.00000 O004 4 0.771921 0.597552 0.707160 11.00000 0.03787 0.02186 = 0.03502 -0.00988 0.00544 -0.00456 O005 4 0.942960 0.576831 0.564525 11.00000 0.02766 0.02556 = 0.03723 -0.00104 0.00413 -0.00102 N006 3 0.531899 0.250000 0.538212 10.50000 0.01956 0.01662 = 0.01927 0.00000 0.00499 0.00000 C007 1 0.459710 0.295192 0.570527 11.00000 0.01989 0.01831 = 0.01637 0.00003 0.00106 0.00182 C008 1 0.625823 0.506980 0.707348 11.00000 0.02427 0.02101 = 0.02055 -0.00380 -0.00086 0.00492 AFIX 43 H008 2 0.604657 0.528594 0.769653 11.00000 -1.20000 AFIX 0 C009 1 0.292081 0.299672 0.593480 11.00000 0.01868 0.02168 = 0.01915 -0.00011 -0.00022 0.00064 C00A 1 0.734404 0.520623 0.620888 11.00000 0.02135 0.01887 = 0.02169 -0.00098 -0.00266 0.00338 C00B 1 0.576713 0.429675 0.610807 11.00000 0.02060 0.01809 = 0.02183 -0.00099 -0.00177 0.00398 C00C 1 0.827999 0.567181 0.625228 11.00000 0.02379 0.01982 = 0.02424 -0.00058 -0.00395 0.00409 C00D 1 0.548565 0.461899 0.702638 11.00000 0.02229 0.02146 = 0.02168 -0.00100 0.00147 0.00388 AFIX 43 H00D 2 0.475576 0.452714 0.762420 11.00000 -1.20000 AFIX 0 C00E 1 0.559491 0.337386 0.580880 11.00000 0.01926 0.01985 = 0.01870 -0.00090 0.00063 0.00121 C00F 1 0.762891 0.488905 0.529005 11.00000 0.02667 0.02261 = 0.02225 -0.00105 0.00359 0.00094 AFIX 43 H00F 2 0.836563 0.498072 0.469625 11.00000 -1.20000 AFIX 0 C00G 1 0.484363 0.382643 0.604684 11.00000 0.02180 0.01923 = 0.01893 -0.00100 -0.00077 0.00174 C00H 1 0.601970 0.250000 0.420266 10.50000 0.02731 0.01907 = 0.02071 0.00000 0.00915 0.00000 AFIX 23 H00A 2 0.678044 0.222039 0.412640 10.50000 -1.20000 H00B 2 0.665515 0.280435 0.408936 10.50000 -1.20000 AFIX 0 C00I 1 0.684164 0.444052 0.523939 11.00000 0.02895 0.02131 = 0.02171 -0.00481 0.00260 0.00152 AFIX 43 H00I 2 0.703604 0.422854 0.460571 11.00000 -1.20000 AFIX 0 C00J 1 0.316091 0.385465 0.625435 11.00000 0.02224 0.02154 = 0.02639 -0.00258 0.00027 0.00526 AFIX 43 H00J 2 0.267532 0.416284 0.641518 11.00000 -1.20000 AFIX 0 C00K 1 0.220468 0.344110 0.622772 11.00000 0.01854 0.02624 = 0.02613 -0.00214 0.00082 0.00352 AFIX 43 H00K 2 0.107450 0.345867 0.640633 11.00000 -1.20000 AFIX 0 C00L 1 0.743577 0.332759 0.577573 11.00000 0.01868 0.02113 = 0.03114 -0.00317 0.00137 0.00154 AFIX 137 H00C 2 0.775209 0.299675 0.601277 11.00000 -1.50000 H00E 2 0.792203 0.356702 0.630206 11.00000 -1.50000 H00G 2 0.782492 0.338906 0.499097 11.00000 -1.50000 AFIX 0 PART -1 C00M 1 0.472563 0.246436 0.326879 10.50000 0.03896 0.03195 = 0.02024 -0.00144 0.00325 0.00942 AFIX 137 H00H 2 0.524492 0.249044 0.251104 10.50000 -1.50000 H00L 2 0.393531 0.273054 0.336330 10.50000 -1.50000 H00M 2 0.416215 0.214909 0.332980 10.50000 -1.50000 AFIX 0 PART 0 C00N 1 0.864168 0.642229 0.720652 11.00000 0.04692 0.02313 = 0.04627 -0.01087 0.00046 -0.00819 AFIX 137 H00N 2 0.869301 0.659449 0.646719 11.00000 -1.50000 H00O 2 0.975016 0.634396 0.746486 11.00000 -1.50000 H00P 2 0.810773 0.663154 0.777905 11.00000 -1.50000 AFIX 0 HKLF 4 REM 3_a_a.res in Pnma REM R1 = 0.0348 for 2783 Fo > 4sig(Fo) and 0.0360 for all 2899 data REM 196 parameters refined using 0 restraints END WGHT 0.0538 1.1096 REM Highest difference peak 0.263, deepest hole -0.377, 1-sigma level 0.045 Q1 1 0.2350 0.2800 0.5903 11.00000 0.05 0.26 Q2 1 0.3606 0.2983 0.5766 11.00000 0.05 0.24 Q3 1 0.2551 0.3235 0.6011 11.00000 0.05 0.24 Q4 1 0.5313 0.4074 0.6044 11.00000 0.05 0.24 Q5 1 0.7744 0.5424 0.6246 11.00000 0.05 0.24 ; _shelx_res_checksum 98169 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 0.16051(4) 0.2500 0.57650(3) 0.02035(13) Uani 1 2 d S T P . . O002 O 0.04201(15) 0.2500 0.66808(11) 0.0286(3) Uani 1 2 d S T P . . O003 O 0.09761(16) 0.2500 0.46045(11) 0.0302(3) Uani 1 2 d S T P . . O004 O 0.77192(12) 0.59755(3) 0.70716(8) 0.0316(2) Uani 1 1 d . . . . . O005 O 0.94296(11) 0.57683(3) 0.56453(8) 0.0301(2) Uani 1 1 d . . . . . N006 N 0.53190(16) 0.2500 0.53821(11) 0.0185(3) Uani 1 2 d S T P A . C007 C 0.45971(13) 0.29519(4) 0.57053(9) 0.0182(2) Uani 1 1 d . . . . . C008 C 0.62582(14) 0.50698(4) 0.70735(10) 0.0219(2) Uani 1 1 d . . . . . H008 H 0.6047 0.5286 0.7697 0.026 Uiso 1 1 calc R U . . . C009 C 0.29208(14) 0.29967(4) 0.59348(9) 0.0198(2) Uani 1 1 d . . . . . C00A C 0.73440(14) 0.52062(4) 0.62089(10) 0.0206(2) Uani 1 1 d . . . . . C00B C 0.57671(14) 0.42968(4) 0.61081(10) 0.0202(2) Uani 1 1 d . . . . . C00C C 0.82800(14) 0.56718(4) 0.62523(10) 0.0226(2) Uani 1 1 d . . . . . C00D C 0.54856(14) 0.46190(4) 0.70264(10) 0.0218(2) Uani 1 1 d . . . . . H00D H 0.4756 0.4527 0.7624 0.026 Uiso 1 1 calc R U . . . C00E C 0.55949(14) 0.33739(4) 0.58088(9) 0.0193(2) Uani 1 1 d . . . . . C00F C 0.76289(15) 0.48891(4) 0.52901(10) 0.0238(2) Uani 1 1 d . . . . . H00F H 0.8366 0.4981 0.4696 0.029 Uiso 1 1 calc R U . . . C00G C 0.48436(14) 0.38264(4) 0.60468(10) 0.0200(2) Uani 1 1 d . . . . . C00H C 0.6020(2) 0.2500 0.42027(14) 0.0224(3) Uani 1 2 d S T P . . H00A H 0.6780 0.2220 0.4126 0.027 Uiso 0.5 1 calc R U P A . H00B H 0.6655 0.2804 0.4089 0.027 Uiso 0.5 1 calc R U P . . C00I C 0.68416(15) 0.44405(4) 0.52394(10) 0.0240(2) Uani 1 1 d . . . . . H00I H 0.7036 0.4229 0.4606 0.029 Uiso 1 1 calc R U . . . C00J C 0.31609(15) 0.38547(4) 0.62543(10) 0.0234(2) Uani 1 1 d . . . . . H00J H 0.2675 0.4163 0.6415 0.028 Uiso 1 1 calc R U . . . C00K C 0.22047(14) 0.34411(4) 0.62277(10) 0.0236(2) Uani 1 1 d . . . . . H00K H 0.1074 0.3459 0.6406 0.028 Uiso 1 1 calc R U . . . C00L C 0.74358(14) 0.33276(4) 0.57757(11) 0.0237(3) Uani 1 1 d . . . . . H00C H 0.7752 0.2997 0.6013 0.035 Uiso 1 1 calc R U . . . H00E H 0.7922 0.3567 0.6302 0.035 Uiso 1 1 calc R U . . . H00G H 0.7825 0.3389 0.4991 0.035 Uiso 1 1 calc R U . . . C00M C 0.4726(3) 0.2464(12) 0.32688(19) 0.030(2) Uani 0.5 1 d . . P A -1 H00H H 0.5245 0.2490 0.2511 0.046 Uiso 0.5 1 calc R U P A -1 H00L H 0.3935 0.2731 0.3363 0.046 Uiso 0.5 1 calc R U P A -1 H00M H 0.4162 0.2149 0.3330 0.046 Uiso 0.5 1 calc R U P A -1 C00N C 0.8642(2) 0.64223(5) 0.72065(14) 0.0388(3) Uani 1 1 d . . . . . H00N H 0.8693 0.6594 0.6467 0.058 Uiso 1 1 calc R U . . . H00O H 0.9750 0.6344 0.7465 0.058 Uiso 1 1 calc R U . . . H00P H 0.8108 0.6632 0.7779 0.058 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 0.0162(2) 0.0224(2) 0.0225(2) 0.000 -0.00120(13) 0.000 O002 0.0198(6) 0.0307(6) 0.0353(7) 0.000 0.0075(5) 0.000 O003 0.0310(7) 0.0309(6) 0.0286(7) 0.000 -0.0119(5) 0.000 O004 0.0379(5) 0.0219(4) 0.0350(5) -0.0099(4) 0.0054(4) -0.0046(4) O005 0.0277(5) 0.0256(4) 0.0372(5) -0.0010(4) 0.0041(4) -0.0010(4) N006 0.0196(6) 0.0166(6) 0.0193(6) 0.000 0.0050(5) 0.000 C007 0.0199(5) 0.0183(5) 0.0164(5) 0.0000(4) 0.0011(4) 0.0018(4) C008 0.0243(5) 0.0210(5) 0.0206(5) -0.0038(4) -0.0009(4) 0.0049(4) C009 0.0187(5) 0.0217(5) 0.0192(5) -0.0001(4) -0.0002(4) 0.0006(4) C00A 0.0213(5) 0.0189(5) 0.0217(5) -0.0010(4) -0.0027(4) 0.0034(4) C00B 0.0206(5) 0.0181(5) 0.0218(5) -0.0010(4) -0.0018(4) 0.0040(4) C00C 0.0238(5) 0.0198(5) 0.0242(6) -0.0006(4) -0.0039(4) 0.0041(4) C00D 0.0223(5) 0.0215(5) 0.0217(5) -0.0010(4) 0.0015(4) 0.0039(4) C00E 0.0193(5) 0.0199(5) 0.0187(5) -0.0009(4) 0.0006(4) 0.0012(4) C00F 0.0267(6) 0.0226(6) 0.0223(5) -0.0010(4) 0.0036(4) 0.0009(5) C00G 0.0218(5) 0.0192(5) 0.0189(5) -0.0010(4) -0.0008(4) 0.0017(4) C00H 0.0273(8) 0.0191(7) 0.0207(8) 0.000 0.0092(6) 0.000 C00I 0.0289(6) 0.0213(6) 0.0217(5) -0.0048(4) 0.0026(5) 0.0015(4) C00J 0.0222(6) 0.0215(5) 0.0264(6) -0.0026(4) 0.0003(4) 0.0053(4) C00K 0.0185(5) 0.0262(6) 0.0261(6) -0.0021(5) 0.0008(4) 0.0035(4) C00L 0.0187(5) 0.0211(5) 0.0311(6) -0.0032(4) 0.0014(4) 0.0015(4) C00M 0.0390(11) 0.032(7) 0.0202(8) -0.001(2) 0.0033(7) 0.009(4) C00N 0.0469(8) 0.0231(6) 0.0463(8) -0.0109(6) 0.0005(7) -0.0082(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.2925 0.4295 '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 O002 S001 O003 116.69(8) . . ? O002 S001 C009 109.45(5) . . ? O002 S001 C009 109.45(5) . 7_565 ? O003 S001 C009 109.04(5) . 7_565 ? O003 S001 C009 109.04(5) . . ? C009 S001 C009 102.18(8) 7_565 . ? C00C O004 C00N 114.84(10) . . ? C007 N006 C007 120.88(12) 7_565 . ? C007 N006 C00H 113.88(7) . . ? C007 N006 C00H 113.88(7) 7_565 . ? C009 C007 N006 122.23(10) . . ? C009 C007 C00E 118.46(10) . . ? C00E C007 N006 119.31(10) . . ? C00A C008 H008 120.0 . . ? C00D C008 H008 120.0 . . ? C00D C008 C00A 120.08(10) . . ? C007 C009 S001 120.99(9) . . ? C00K C009 S001 116.52(9) . . ? C00K C009 C007 122.35(11) . . ? C008 C00A C00C 122.30(10) . . ? C008 C00A C00F 119.49(11) . . ? C00F C00A C00C 118.15(10) . . ? C00D C00B C00G 119.57(10) . . ? C00I C00B C00D 118.48(11) . . ? C00I C00B C00G 121.84(10) . . ? O004 C00C C00A 112.11(10) . . ? O005 C00C O004 123.10(11) . . ? O005 C00C C00A 124.78(11) . . ? C008 C00D C00B 120.87(11) . . ? C008 C00D H00D 119.6 . . ? C00B C00D H00D 119.6 . . ? C007 C00E C00L 120.26(10) . . ? C00G C00E C007 118.59(10) . . ? C00G C00E C00L 120.89(10) . . ? C00A C00F H00F 119.9 . . ? C00I C00F C00A 120.28(11) . . ? C00I C00F H00F 119.9 . . ? C00E C00G C00B 122.94(10) . . ? C00J C00G C00B 116.28(10) . . ? C00J C00G C00E 120.78(11) . . ? N006 C00H H00A 109.0 . . ? N006 C00H H00B 109.0 . . ? N006 C00H C00M 112.86(15) . . ? H00A C00H H00B 107.8 . . ? C00M C00H H00A 109.0 . . ? C00M C00H H00B 109.0 . . ? C00B C00I H00I 119.6 . . ? C00F C00I C00B 120.78(10) . . ? C00F C00I H00I 119.6 . . ? C00G C00J H00J 119.6 . . ? C00K C00J C00G 120.73(11) . . ? C00K C00J H00J 119.6 . . ? C009 C00K H00K 120.6 . . ? C00J C00K C009 118.86(11) . . ? C00J C00K H00K 120.6 . . ? C00E C00L H00C 109.5 . . ? C00E C00L H00E 109.5 . . ? C00E C00L H00G 109.5 . . ? H00C C00L H00E 109.5 . . ? H00C C00L H00G 109.5 . . ? H00E C00L H00G 109.5 . . ? C00H C00M H00H 109.5 . . ? C00H C00M H00L 109.5 . . ? C00H C00M H00M 109.5 . . ? H00H C00M H00L 109.5 . . ? H00H C00M H00M 109.5 . . ? H00L C00M H00M 109.5 . . ? O004 C00N H00N 109.5 . . ? O004 C00N H00O 109.5 . . ? O004 C00N H00P 109.5 . . ? H00N C00N H00O 109.5 . . ? H00N C00N H00P 109.5 . . ? H00O C00N H00P 109.5 . . ? 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 O002 1.4399(13) . ? S001 O003 1.4428(13) . ? S001 C009 1.7445(12) 7_565 ? S001 C009 1.7445(12) . ? O004 C00C 1.3436(15) . ? O004 C00N 1.4444(15) . ? O005 C00C 1.2056(15) . ? N006 C007 1.4198(12) . ? N006 C007 1.4198(12) 7_565 ? N006 C00H 1.4851(19) . ? C007 C009 1.4042(15) . ? C007 C00E 1.4185(15) . ? C008 H008 0.9500 . ? C008 C00A 1.3922(16) . ? C008 C00D 1.3861(16) . ? C009 C00K 1.3909(16) . ? C00A C00C 1.4864(16) . ? C00A C00F 1.3944(16) . ? C00B C00D 1.4021(16) . ? C00B C00G 1.4931(16) . ? C00B C00I 1.3953(16) . ? C00D H00D 0.9500 . ? C00E C00G 1.4089(15) . ? C00E C00L 1.5138(16) . ? C00F H00F 0.9500 . ? C00F C00I 1.3863(16) . ? C00G C00J 1.4015(16) . ? C00H H00A 0.9900 . ? C00H H00B 0.9900 . ? C00H C00M 1.520(3) . ? C00I H00I 0.9500 . ? C00J H00J 0.9500 . ? C00J C00K 1.3755(17) . ? C00K H00K 0.9500 . ? C00L H00C 0.9800 . ? C00L H00E 0.9800 . ? C00L H00G 0.9800 . ? C00M H00H 0.9800 . ? C00M H00L 0.9800 . ? C00M H00M 0.9800 . ? C00N H00N 0.9800 . ? C00N H00O 0.9800 . ? C00N H00P 0.9800 . ? 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 S001 C009 C00K C00J -173.28(9) . . . . ? O002 S001 C009 C007 140.98(10) . . . . ? O002 S001 C009 C00K -43.34(11) . . . . ? O003 S001 C009 C007 -90.28(10) . . . . ? O003 S001 C009 C00K 85.40(10) . . . . ? N006 C007 C009 S001 -3.18(16) . . . . ? N006 C007 C009 C00K -178.60(11) . . . . ? N006 C007 C00E C00G 175.39(11) . . . . ? N006 C007 C00E C00L -10.32(16) . . . . ? C007 N006 C007 C009 -25.5(2) 7_565 . . . ? C007 N006 C007 C00E 154.14(9) 7_565 . . . ? C007 N006 C00H C00M 68.0(13) 7_565 . . . ? C007 N006 C00H C00M -76.0(13) . . . . ? C007 C009 C00K C00J 2.33(18) . . . . ? C007 C00E C00G C00B -176.49(10) . . . . ? C007 C00E C00G C00J 4.26(16) . . . . ? C008 C00A C00C O004 -12.38(15) . . . . ? C008 C00A C00C O005 166.32(12) . . . . ? C008 C00A C00F C00I -0.22(17) . . . . ? C009 S001 C009 C007 25.03(13) 7_565 . . . ? C009 S001 C009 C00K -159.29(6) 7_565 . . . ? C009 C007 C00E C00G -4.99(15) . . . . ? C009 C007 C00E C00L 169.30(10) . . . . ? C00A C008 C00D C00B -0.70(17) . . . . ? C00A C00F C00I C00B -0.63(18) . . . . ? C00B C00G C00J C00K -179.43(10) . . . . ? C00C C00A C00F C00I 177.03(10) . . . . ? C00D C008 C00A C00C -176.26(10) . . . . ? C00D C008 C00A C00F 0.88(17) . . . . ? C00D C00B C00G C00E -133.68(12) . . . . ? C00D C00B C00G C00J 45.60(15) . . . . ? C00D C00B C00I C00F 0.80(17) . . . . ? C00E C007 C009 S001 177.21(8) . . . . ? C00E C007 C009 C00K 1.78(17) . . . . ? C00E C00G C00J C00K -0.14(18) . . . . ? C00F C00A C00C O004 170.45(10) . . . . ? C00F C00A C00C O005 -10.85(17) . . . . ? C00G C00B C00D C008 -176.46(10) . . . . ? C00G C00B C00I C00F 177.04(11) . . . . ? C00G C00J C00K C009 -3.16(18) . . . . ? C00H N006 C007 C009 115.84(13) . . . . ? C00H N006 C007 C00E -64.55(15) . . . . ? C00I C00B C00D C008 -0.14(17) . . . . ? C00I C00B C00G C00E 50.12(16) . . . . ? C00I C00B C00G C00J -130.60(12) . . . . ? C00L C00E C00G C00B 9.25(17) . . . . ? C00L C00E C00G C00J -169.99(11) . . . . ? C00N O004 C00C O005 -2.40(17) . . . . ? C00N O004 C00C C00A 176.32(10) . . . . ?