#------------------------------------------------------------------------------ #$Date: 2025-03-22 04:26:42 +0200 (Sat, 22 Mar 2025) $ #$Revision: 298562 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/25/01/7250171.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_7250171 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 O4 S' _chemical_formula_sum 'C32 H29 N O4 S' _chemical_formula_weight 523.62 _chemical_name_systematic JNU-S _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 _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 9.6238(4) _cell_length_b 25.2734(12) _cell_length_c 10.8726(5) _cell_measurement_reflns_used 25515 _cell_measurement_temperature 150.15 _cell_measurement_theta_max 29 _cell_measurement_theta_min 3.4 _cell_volume 2644.5(2) _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)' _diffrn_ambient_temperature 150.15 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type multi-scan _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_unetI/netI 0.0251 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 20401 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 59.340 _diffrn_reflns_theta_min 3.850 _exptl_absorpt_coefficient_mu 0.911 _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.315 _exptl_crystal_description block _exptl_crystal_F_000 1104 _exptl_crystal_recrystallization_method 'Vapour deposition' _refine_diff_density_max 0.227 _refine_diff_density_min -0.265 _refine_diff_density_rms 0.042 _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 181 _refine_ls_number_reflns 2964 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0395 _refine_ls_R_factor_gt 0.0360 _refine_ls_shift/su_max 0.084 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+0.9738P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0940 _refine_ls_wR_factor_ref 0.0965 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2689 _reflns_number_total 2964 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5ra01383f2.cif _cod_data_source_block b24121309b0033_0m_pl _cod_database_code 7250171 _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. ; _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: H01A(0.5) H01B(0.5) H02B(0.5) H02C(0.5) 3.a Secondary CH2 refined with riding coordinates: C01A(H01A,H01B) 3.b Aromatic/amide H refined with riding coordinates: C00L(H00L), C00M(H00M), C015(H015), C016(H016), C01C(H01C), C01I(H01I) 3.c Idealised Me refined as rotating group: C01N(H01D,H01E,H01F), C020(H02A,H02B,H02C), C021(H02D,H02E,H02F) ; _shelx_res_file ; b24121309b0033_0m_pl.res created by SHELXL-2014/7 TITL b24121309b0033_0mP -1 R = 0.04 New:Pnma CELL 1.34138 9.6238 25.2734 10.8726 90 90 90 ZERR 4 0.0004 0.0012 0.0005 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,0.5-Z SYMM -X,0.5+Y,-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 16 4 L.S. 20 PLAN 5 TEMP -123 CONF BOND $H fmap 2 acta MORE -1 OMIT 0 2 0 OMIT 4 21 6 REM REM REM WGHT 0.048300 0.973800 FVAR 0.98591 S001 5 0.177306 0.750000 -0.590680 10.50000 0.01930 0.02366 = 0.04425 0.00000 -0.00153 0.00000 O004 4 0.897525 1.087766 -0.578955 11.00000 0.02809 0.02698 = 0.03447 -0.00051 -0.00073 -0.00485 O007 4 0.779852 1.112742 -0.746803 11.00000 0.04896 0.02899 = 0.03664 0.00951 -0.00510 -0.00761 N009 3 0.478625 0.750000 -0.505026 10.50000 0.02558 0.01876 = 0.02300 0.00000 -0.00414 0.00000 C00E 1 0.431034 0.798417 -0.557232 11.00000 0.02268 0.02023 = 0.02180 -0.00085 -0.00126 0.00199 C00F 1 0.717526 1.032047 -0.647075 11.00000 0.02514 0.02018 = 0.02341 -0.00085 0.00248 0.00273 C00H 1 0.560998 0.938408 -0.624173 11.00000 0.02363 0.01886 = 0.02325 -0.00149 0.00196 0.00377 C00L 1 0.547926 0.971072 -0.727703 11.00000 0.02488 0.02244 = 0.02286 -0.00182 -0.00128 0.00424 AFIX 43 H00L 2 0.486027 0.961190 -0.791772 11.00000 -1.20000 AFIX 0 C00M 1 0.248230 0.850655 -0.651117 11.00000 0.02092 0.02644 = 0.02924 0.00056 -0.00186 0.00435 AFIX 43 H00M 2 0.156363 0.853491 -0.682403 11.00000 -1.20000 AFIX 0 C00Q 1 0.294489 0.803197 -0.600962 11.00000 0.02179 0.02332 = 0.02543 -0.00125 0.00012 0.00049 C00W 1 0.523690 0.841308 -0.567483 11.00000 0.02269 0.02145 = 0.02087 -0.00156 -0.00045 0.00145 C015 1 0.623417 1.017425 -0.738396 11.00000 0.02774 0.02078 = 0.02209 0.00161 0.00150 0.00469 AFIX 43 H015 2 0.611040 1.039422 -0.808397 11.00000 -1.20000 AFIX 0 C016 1 0.336516 0.893521 -0.655124 11.00000 0.02503 0.02233 = 0.02712 0.00108 -0.00055 0.00459 AFIX 43 H016 2 0.303480 0.926229 -0.686730 11.00000 -1.20000 AFIX 0 C01A 1 0.501732 0.750000 -0.370799 10.50000 0.03220 0.02445 = 0.02376 0.00000 -0.00396 0.00000 AFIX 23 H01A 2 0.557140 0.781613 -0.348758 10.50000 -1.20000 H01B 2 0.557140 0.718387 -0.348758 10.50000 -1.20000 AFIX 0 C01C 1 0.731359 1.000017 -0.543560 11.00000 0.02939 0.02365 = 0.02363 -0.00107 -0.00285 0.00062 AFIX 43 H01C 2 0.795059 1.009626 -0.480660 11.00000 -1.20000 AFIX 0 C01I 1 0.653125 0.954256 -0.531365 11.00000 0.03178 0.02114 = 0.02164 0.00135 -0.00123 0.00112 AFIX 43 H01I 2 0.662073 0.933365 -0.459159 11.00000 -1.20000 AFIX 0 C01L 1 0.473874 0.889911 -0.613616 11.00000 0.02459 0.02107 = 0.02123 -0.00137 0.00083 0.00162 C01N 1 0.674852 0.832873 -0.536299 11.00000 0.02330 0.02071 = 0.03198 0.00049 -0.00424 0.00006 AFIX 137 H01D 2 0.689504 0.839555 -0.448465 11.00000 -1.50000 H01E 2 0.732173 0.857257 -0.584646 11.00000 -1.50000 H01F 2 0.701059 0.796328 -0.555534 11.00000 -1.50000 AFIX 0 C01T 1 0.798595 1.081457 -0.664222 11.00000 0.02742 0.02284 = 0.02626 -0.00184 0.00341 0.00241 C020 1 0.369063 0.750000 -0.294721 10.50000 0.04226 0.03989 = 0.03061 0.00000 0.00490 0.00000 PART -1 AFIX 137 H02A 2 0.392776 0.749833 -0.207065 10.50000 -1.50000 H02B 2 0.314270 0.718423 -0.314327 10.50000 -1.50000 H02C 2 0.314682 0.781743 -0.313764 10.50000 -1.50000 AFIX 0 PART 0 C021 1 0.978243 1.135923 -0.589858 11.00000 0.03050 0.03036 = 0.04949 -0.00435 0.00436 -0.00815 AFIX 137 H02D 2 1.034185 1.134559 -0.665106 11.00000 -1.50000 H02E 2 1.039678 1.139371 -0.518423 11.00000 -1.50000 H02F 2 0.915467 1.166416 -0.593421 11.00000 -1.50000 AFIX 0 HKLF 4 1 1 0 0 0 0 1 0 -1 0 REM b24121309b0033_0mP -1 R = 0.04 New:Pnma REM R1 = 0.0360 for 2689 Fo > 4sig(Fo) and 0.0395 for all 2964 data REM 181 parameters refined using 0 restraints END WGHT 0.0483 0.9738 REM Highest difference peak 0.227, deepest hole -0.265, 1-sigma level 0.042 Q1 1 0.5173 0.9135 -0.6200 11.00000 0.05 0.23 Q2 1 0.1747 0.7500 -0.4948 10.50000 0.05 0.21 Q3 1 0.4840 0.7500 -0.4360 10.50000 0.05 0.20 Q4 1 0.5528 0.9603 -0.6641 11.00000 0.05 0.19 Q5 1 0.3565 0.8011 -0.5764 11.00000 0.05 0.19 ; _shelx_res_checksum 52809 _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+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, 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 0.17731(4) 0.7500 -0.59068(4) 0.02907(13) Uani 1 2 d S T P . . O004 O 0.89752(9) 1.08777(4) -0.57895(8) 0.0298(2) Uani 1 1 d . . . . . O007 O 0.77985(11) 1.11274(4) -0.74680(9) 0.0382(2) Uani 1 1 d . . . . . N009 N 0.47863(14) 0.7500 -0.50503(13) 0.0224(3) Uani 1 2 d S T P . . C00E C 0.43103(12) 0.79842(4) -0.55723(10) 0.0216(2) Uani 1 1 d . . . . . C00F C 0.71753(12) 1.03205(5) -0.64708(10) 0.0229(2) Uani 1 1 d . . . . . C00H C 0.56100(12) 0.93841(4) -0.62417(11) 0.0219(2) Uani 1 1 d . . . . . C00L C 0.54793(12) 0.97107(5) -0.72770(10) 0.0234(2) Uani 1 1 d . . . . . H00L H 0.4860 0.9612 -0.7918 0.028 Uiso 1 1 calc R U . . . C00M C 0.24823(12) 0.85066(5) -0.65112(11) 0.0255(3) Uani 1 1 d . . . . . H00M H 0.1564 0.8535 -0.6824 0.031 Uiso 1 1 calc R U . . . C00Q C 0.29449(12) 0.80320(5) -0.60096(10) 0.0235(2) Uani 1 1 d . . . . . C00W C 0.52369(12) 0.84131(5) -0.56748(10) 0.0217(2) Uani 1 1 d . . . . . C015 C 0.62342(12) 1.01743(5) -0.73840(10) 0.0235(2) Uani 1 1 d . . . . . H015 H 0.6110 1.0394 -0.8084 0.028 Uiso 1 1 calc R U . . . C016 C 0.33652(12) 0.89352(5) -0.65512(11) 0.0248(3) Uani 1 1 d . . . . . H016 H 0.3035 0.9262 -0.6867 0.030 Uiso 1 1 calc R U . . . C01A C 0.50173(19) 0.7500 -0.37080(15) 0.0268(4) Uani 1 2 d S T P . . H01A H 0.5571 0.7816 -0.3488 0.032 Uiso 0.5 1 calc R U P . . H01B H 0.5571 0.7184 -0.3488 0.032 Uiso 0.5 1 calc R U P . . C01C C 0.73136(13) 1.00002(5) -0.54356(11) 0.0256(3) Uani 1 1 d . . . . . H01C H 0.7951 1.0096 -0.4807 0.031 Uiso 1 1 calc R U . . . C01I C 0.65312(13) 0.95426(5) -0.53136(10) 0.0249(3) Uani 1 1 d . . . . . H01I H 0.6621 0.9334 -0.4592 0.030 Uiso 1 1 calc R U . . . C01L C 0.47387(12) 0.88991(4) -0.61362(10) 0.0223(2) Uani 1 1 d . . . . . C01N C 0.67485(12) 0.83287(5) -0.53630(11) 0.0253(3) Uani 1 1 d . . . . . H01D H 0.6895 0.8396 -0.4485 0.038 Uiso 1 1 calc R U . . . H01E H 0.7322 0.8573 -0.5846 0.038 Uiso 1 1 calc R U . . . H01F H 0.7011 0.7963 -0.5555 0.038 Uiso 1 1 calc R U . . . C01T C 0.79860(13) 1.08146(5) -0.66422(11) 0.0255(3) Uani 1 1 d . . . . . C020 C 0.3691(2) 0.7500 -0.29472(18) 0.0376(4) Uani 1 2 d S T P . . H02A H 0.3928 0.7498 -0.2071 0.056 Uiso 0.5 1 calc R U P A -1 H02B H 0.3143 0.7184 -0.3143 0.056 Uiso 0.5 1 calc R U P A -1 H02C H 0.3147 0.7817 -0.3138 0.056 Uiso 0.5 1 calc R U P A -1 C021 C 0.97824(15) 1.13592(5) -0.58986(14) 0.0368(3) Uani 1 1 d . . . . . H02D H 1.0342 1.1346 -0.6651 0.055 Uiso 1 1 calc R U . . . H02E H 1.0397 1.1394 -0.5184 0.055 Uiso 1 1 calc R U . . . H02F H 0.9155 1.1664 -0.5934 0.055 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 0.0193(2) 0.0237(2) 0.0443(3) 0.000 -0.00153(17) 0.000 O004 0.0281(4) 0.0270(5) 0.0345(5) -0.0005(4) -0.0007(4) -0.0048(4) O007 0.0490(6) 0.0290(5) 0.0366(5) 0.0095(4) -0.0051(4) -0.0076(4) N009 0.0256(7) 0.0188(6) 0.0230(7) 0.000 -0.0041(5) 0.000 C00E 0.0227(5) 0.0202(5) 0.0218(5) -0.0008(4) -0.0013(4) 0.0020(4) C00F 0.0251(5) 0.0202(5) 0.0234(5) -0.0008(4) 0.0025(4) 0.0027(4) C00H 0.0236(5) 0.0189(5) 0.0233(5) -0.0015(4) 0.0020(4) 0.0038(4) C00L 0.0249(5) 0.0224(5) 0.0229(5) -0.0018(4) -0.0013(4) 0.0042(5) C00M 0.0209(5) 0.0264(6) 0.0292(6) 0.0006(5) -0.0019(4) 0.0043(5) C00Q 0.0218(5) 0.0233(6) 0.0254(5) -0.0013(5) 0.0001(4) 0.0005(4) C00W 0.0227(5) 0.0215(5) 0.0209(5) -0.0016(4) -0.0005(4) 0.0014(4) C015 0.0277(6) 0.0208(5) 0.0221(5) 0.0016(4) 0.0015(4) 0.0047(5) C016 0.0250(6) 0.0223(6) 0.0271(6) 0.0011(4) -0.0005(4) 0.0046(5) C01A 0.0322(9) 0.0245(8) 0.0238(8) 0.000 -0.0040(7) 0.000 C01C 0.0294(6) 0.0236(6) 0.0236(6) -0.0011(5) -0.0028(5) 0.0006(5) C01I 0.0318(6) 0.0211(6) 0.0216(5) 0.0014(4) -0.0012(5) 0.0011(5) C01L 0.0246(5) 0.0211(6) 0.0212(5) -0.0014(4) 0.0008(4) 0.0016(4) C01N 0.0233(6) 0.0207(6) 0.0320(6) 0.0005(5) -0.0042(5) 0.0001(4) C01T 0.0274(6) 0.0228(6) 0.0263(6) -0.0018(5) 0.0034(5) 0.0024(5) C020 0.0423(11) 0.0399(11) 0.0306(9) 0.000 0.0049(8) 0.000 C021 0.0305(7) 0.0304(7) 0.0495(8) -0.0043(6) 0.0044(6) -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 C00Q S001 C00Q 99.74(8) 8_575 . ? C01T O004 C021 115.14(10) . . ? C00E N009 C00E 118.41(13) 8_575 . ? C00E N009 C01A 116.25(7) . . ? C00E N009 C01A 116.25(7) 8_575 . ? C00Q C00E N009 120.68(11) . . ? C00Q C00E C00W 120.01(10) . . ? C00W C00E N009 119.29(10) . . ? C015 C00F C01T 118.37(10) . . ? C01C C00F C015 118.93(11) . . ? C01C C00F C01T 122.70(11) . . ? C00L C00H C01I 117.82(11) . . ? C00L C00H C01L 119.74(10) . . ? C01I C00H C01L 122.39(10) . . ? C00H C00L H00L 119.4 . . ? C015 C00L C00H 121.28(11) . . ? C015 C00L H00L 119.4 . . ? C00Q C00M H00M 120.2 . . ? C016 C00M H00M 120.2 . . ? C016 C00M C00Q 119.55(11) . . ? C00E C00Q S001 120.89(9) . . ? C00M C00Q S001 118.62(9) . . ? C00M C00Q C00E 120.47(11) . . ? C00E C00W C01L 118.90(10) . . ? C00E C00W C01N 118.95(10) . . ? C01L C00W C01N 122.04(10) . . ? C00F C015 H015 119.8 . . ? C00L C015 C00F 120.39(11) . . ? C00L C015 H015 119.8 . . ? C00M C016 H016 119.3 . . ? C00M C016 C01L 121.40(11) . . ? C01L C016 H016 119.3 . . ? N009 C01A H01A 108.7 . . ? N009 C01A H01B 108.7 . . ? N009 C01A C020 114.27(15) . . ? H01A C01A H01B 107.6 . . ? C020 C01A H01A 108.7 . . ? C020 C01A H01B 108.7 . . ? C00F C01C H01C 119.7 . . ? C01I C01C C00F 120.68(11) . . ? C01I C01C H01C 119.7 . . ? C00H C01I H01I 119.6 . . ? C01C C01I C00H 120.87(11) . . ? C01C C01I H01I 119.6 . . ? C00W C01L C00H 123.55(10) . . ? C016 C01L C00H 116.94(10) . . ? C016 C01L C00W 119.49(11) . . ? C00W C01N H01D 109.5 . . ? C00W C01N H01E 109.5 . . ? C00W C01N H01F 109.5 . . ? H01D C01N H01E 109.5 . . ? H01D C01N H01F 109.5 . . ? H01E C01N H01F 109.5 . . ? O004 C01T C00F 112.78(10) . . ? O007 C01T O004 122.84(11) . . ? O007 C01T C00F 124.38(11) . . ? C01A C020 H02A 109.5 . . ? C01A C020 H02B 109.5 . . ? C01A C020 H02C 109.5 . . ? H02A C020 H02B 109.5 . . ? H02A C020 H02C 109.5 . . ? H02B C020 H02C 109.5 . . ? O004 C021 H02D 109.5 . . ? O004 C021 H02E 109.5 . . ? O004 C021 H02F 109.5 . . ? H02D C021 H02E 109.5 . . ? H02D C021 H02F 109.5 . . ? H02E C021 H02F 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 C00Q 1.7584(12) 8_575 ? S001 C00Q 1.7584(12) . ? O004 C01T 1.3384(15) . ? O004 C021 1.4487(15) . ? O007 C01T 1.2099(15) . ? N009 C00E 1.4245(13) . ? N009 C00E 1.4244(13) 8_575 ? N009 C01A 1.476(2) . ? C00E C00Q 1.4027(16) . ? C00E C00W 1.4080(16) . ? C00F C015 1.3938(16) . ? C00F C01C 1.3927(16) . ? C00F C01T 1.4842(16) . ? C00H C00L 1.4016(16) . ? C00H C01I 1.4017(17) . ? C00H C01L 1.4895(16) . ? C00L H00L 0.9500 . ? C00L C015 1.3834(16) . ? C00M H00M 0.9500 . ? C00M C00Q 1.3908(17) . ? C00M C016 1.3775(17) . ? C00W C01L 1.4108(16) . ? C00W C01N 1.5089(16) . ? C015 H015 0.9500 . ? C016 H016 0.9500 . ? C016 C01L 1.3998(16) . ? C01A H01A 0.9900 . ? C01A H01B 0.9900 . ? C01A C020 1.521(3) . ? C01C H01C 0.9500 . ? C01C C01I 1.3864(17) . ? C01I H01I 0.9500 . ? C01N H01D 0.9800 . ? C01N H01E 0.9800 . ? C01N H01F 0.9800 . ? C020 H02A 0.9800 . ? C020 H02B 0.9800 . ? C020 H02C 0.9800 . ? C021 H02D 0.9800 . ? C021 H02E 0.9800 . ? C021 H02F 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 N009 C00E C00Q S001 0.93(16) . . . . ? N009 C00E C00Q C00M 179.58(11) . . . . ? N009 C00E C00W C01L -176.88(11) . . . . ? N009 C00E C00W C01N 6.89(16) . . . . ? C00E N009 C00E C00Q 36.9(2) 8_575 . . . ? C00E N009 C00E C00W -141.53(10) 8_575 . . . ? C00E N009 C01A C020 73.29(11) . . . . ? C00E N009 C01A C020 -73.29(11) 8_575 . . . ? C00E C00W C01L C00H 177.68(10) . . . . ? C00E C00W C01L C016 -3.93(16) . . . . ? C00F C01C C01I C00H 1.66(18) . . . . ? C00H C00L C015 C00F 1.67(17) . . . . ? C00L C00H C01I C01C -1.74(17) . . . . ? C00L C00H C01L C00W 140.05(12) . . . . ? C00L C00H C01L C016 -38.37(15) . . . . ? C00M C016 C01L C00H 178.97(11) . . . . ? C00M C016 C01L C00W 0.48(17) . . . . ? C00Q S001 C00Q C00E -30.05(13) 8_575 . . . ? C00Q S001 C00Q C00M 151.28(7) 8_575 . . . ? C00Q C00E C00W C01L 4.69(16) . . . . ? C00Q C00E C00W C01N -171.54(10) . . . . ? C00Q C00M C016 C01L 2.26(18) . . . . ? C00W C00E C00Q S001 179.34(9) . . . . ? C00W C00E C00Q C00M -2.02(17) . . . . ? C015 C00F C01C C01I 0.11(18) . . . . ? C015 C00F C01T O004 -171.95(10) . . . . ? C015 C00F C01T O007 7.12(18) . . . . ? C016 C00M C00Q S001 177.19(9) . . . . ? C016 C00M C00Q C00E -1.48(17) . . . . ? C01A N009 C00E C00Q -108.95(14) . . . . ? C01A N009 C00E C00W 72.63(16) . . . . ? C01C C00F C015 C00L -1.76(17) . . . . ? C01C C00F C01T O004 8.33(16) . . . . ? C01C C00F C01T O007 -172.59(12) . . . . ? C01I C00H C00L C015 0.09(17) . . . . ? C01I C00H C01L C00W -42.59(17) . . . . ? C01I C00H C01L C016 139.00(12) . . . . ? C01L C00H C00L C015 177.58(10) . . . . ? C01L C00H C01I C01C -179.16(11) . . . . ? C01N C00W C01L C00H -6.21(17) . . . . ? C01N C00W C01L C016 172.17(11) . . . . ? C01T C00F C015 C00L 178.51(10) . . . . ? C01T C00F C01C C01I 179.83(11) . . . . ? C021 O004 C01T O007 2.04(17) . . . . ? C021 O004 C01T C00F -178.86(10) . . . . ?