#------------------------------------------------------------------------------ #$Date: 2022-03-05 00:20:07 +0200 (Sat, 05 Mar 2022) $ #$Revision: 273394 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061203.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_7061203 loop_ _publ_author_name 'Kumar, Harikesh' 'Dubey, Atul' 'Prajapati, Gurudayal' 'Kant, Ruchir' 'Ampapathi, Ravi S.' 'Mandal, Pintu Kumar' _publ_section_title ; Regioselective direct sulfenylation of glycals using arylsulfonyl chlorides in the presence of triphenylphosphine: access to C2-thioaryl glycosides ; _journal_issue 7 _journal_name_full 'New Journal of Chemistry' _journal_page_first 3426 _journal_page_last 3430 _journal_paper_doi 10.1039/D1NJ05228D _journal_volume 46 _journal_year 2022 _chemical_formula_sum 'C13 H16 O4 S' _chemical_formula_weight 268.32 _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _audit_update_record ; 2021-08-10 deposited with the CCDC. 2022-01-17 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 92.336(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 6 _cell_length_a 5.572(2) _cell_length_b 18.599(7) _cell_length_c 18.753(8) _cell_measurement_reflns_used 1853 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.4 _cell_measurement_theta_min 3.1 _cell_volume 1941.8(13) _computing_cell_refinement ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_data_collection ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_data_reduction ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material 'PLATON (Spek, 2003)'' _computing_structure_refinement 'SHELXTL (Bruker, 1997)' _computing_structure_solution 'SHELXTL (Bruker, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector CCD _diffrn_measured_fraction_theta_full 0.970 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_device ; AFC12 (Right): Kappa 3 circle ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (4x4 bin mode) ; _diffrn_measurement_specimen_support Loop _diffrn_radiation_monochromator Confocal _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.1034 _diffrn_reflns_av_sigmaI/netI 0.1532 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 12093 _diffrn_reflns_theta_full 25.42 _diffrn_reflns_theta_max 25.42 _diffrn_reflns_theta_min 3.09 _diffrn_source MicroMax003_Mo _diffrn_source_current 0.6 _diffrn_source_power 0.0 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.254 _exptl_absorpt_correction_T_max 0.9949 _exptl_absorpt_correction_T_min 0.9097 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Platelet _exptl_crystal_F_000 852 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.272 _refine_diff_density_min -0.306 _refine_diff_density_rms 0.067 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.07(14) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.919 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 487 _refine_ls_number_reflns 5586 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.919 _refine_ls_R_factor_all 0.1361 _refine_ls_R_factor_gt 0.0713 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1476 _refine_ls_wR_factor_ref 0.1719 _reflns_number_gt 2944 _reflns_number_total 5586 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL XRF01082018a CELL 0.710750 5.572000 18.599000 18.753000 90.000000 92.336000 90.000000 ZERR 6 0.002000 0.007000 0.008000 0.000000 0.008000 0.000000 LATT -1 SYMM -x,1/2+y,-z SFAC C H O S UNIT 78 96 24 6 L.S. 22 ACTA BOND $H FMAP 2 PLAN 20 CONF SIZE 0.38 0.11 0.02 WGHT 0.073400 0.000000 FVAR 1.533620 C1 1 -0.021263 0.885818 0.960929 11.000000 0.105790 0.122660 = 0.056250 -0.035910 0.009740 0.026370 AFIX 33 H1A 2 0.069583 0.928357 0.972673 11.000000 -1.500000 H1B 2 -0.037923 0.857343 1.003137 11.000000 -1.500000 H1C 2 -0.177440 0.899195 0.941867 11.000000 -1.500000 AFIX 0 C2 1 0.109209 0.842155 0.905411 11.000000 0.059730 0.068560 = 0.044990 -0.011190 -0.010380 0.009640 C3 1 0.014237 0.778149 0.881754 11.000000 0.051120 0.083390 = 0.050260 -0.009940 0.003280 0.005500 AFIX 43 H3 2 -0.129809 0.761978 0.899332 11.000000 -1.200000 AFIX 0 C4 1 0.128498 0.737782 0.832662 11.000000 0.044730 0.055510 = 0.053090 -0.006930 0.009390 -0.000110 AFIX 43 H4 2 0.063436 0.693850 0.818167 11.000000 -1.200000 AFIX 0 C5 1 0.341463 0.761542 0.803962 11.000000 0.038660 0.039640 = 0.045520 -0.006510 -0.004120 0.006140 C6 1 0.435259 0.825343 0.826126 11.000000 0.058830 0.051060 = 0.045470 0.007730 0.006980 -0.008370 AFIX 43 H6 2 0.577991 0.841611 0.807767 11.000000 -1.200000 AFIX 0 C7 1 0.320724 0.866296 0.875663 11.000000 0.069080 0.041860 = 0.078620 -0.012620 -0.012500 -0.007250 AFIX 43 H7 2 0.384901 0.910548 0.889486 11.000000 -1.200000 AFIX 0 C8 1 0.280946 0.659586 0.697830 11.000000 0.029280 0.042030 = 0.045300 -0.008150 0.007220 0.012650 C9 1 0.276844 0.589414 0.710339 11.000000 0.029070 0.061290 = 0.038150 0.014810 -0.001290 0.015440 AFIX 43 H9 2 0.388093 0.571833 0.744313 11.000000 -1.200000 AFIX 0 C10 1 -0.077398 0.572323 0.638813 11.000000 0.033910 0.026540 = 0.047350 -0.006080 0.010420 0.000350 AFIX 13 H10 2 -0.194156 0.588822 0.672919 11.000000 -1.200000 AFIX 0 C11 1 -0.002915 0.635372 0.594977 11.000000 0.028260 0.039280 = 0.053450 0.011970 0.004380 0.005730 AFIX 13 H11 2 -0.145414 0.655361 0.569837 11.000000 -1.200000 AFIX 0 C12 1 0.107235 0.693230 0.645032 11.000000 0.038310 0.033910 = 0.045940 0.005740 0.007450 -0.003850 AFIX 13 H12 2 -0.023739 0.713633 0.671899 11.000000 -1.200000 AFIX 0 C13 1 -0.187485 0.510978 0.595794 11.000000 0.049000 0.032820 = 0.066720 0.003350 0.019450 -0.004540 AFIX 23 H13A 2 -0.085885 0.499693 0.556523 11.000000 -1.200000 H13B 2 -0.196115 0.468644 0.625790 11.000000 -1.200000 AFIX 0 C14 1 0.105174 1.079299 0.050103 11.000000 0.091260 0.083060 = 0.097050 0.030790 0.003710 0.003550 AFIX 33 H14A 2 -0.030889 1.093384 0.076629 11.000000 -1.500000 H14B 2 0.050683 1.058475 0.005484 11.000000 -1.500000 H14C 2 0.202286 1.120731 0.041235 11.000000 -1.500000 AFIX 0 C15 1 0.251987 1.024789 0.092462 11.000000 0.067170 0.052300 = 0.058570 0.008680 0.008210 0.007090 C16 1 0.181966 1.003641 0.159068 11.000000 0.044690 0.061850 = 0.047000 0.002930 -0.002810 0.006590 AFIX 43 H16 2 0.042573 1.022722 0.177095 11.000000 -1.200000 AFIX 0 C17 1 0.313363 0.955351 0.198822 11.000000 0.040860 0.047090 = 0.054910 0.001650 0.010260 -0.009430 AFIX 43 H17 2 0.260329 0.942000 0.243303 11.000000 -1.200000 AFIX 0 C18 1 0.521207 0.925789 0.175412 11.000000 0.041910 0.045870 = 0.039830 -0.000330 0.008970 0.000580 C19 1 0.593927 0.945859 0.108025 11.000000 0.054580 0.078520 = 0.053420 0.004360 0.012900 0.006200 AFIX 43 H19 2 0.731912 0.926183 0.089686 11.000000 -1.200000 AFIX 0 C20 1 0.457302 0.995871 0.068292 11.000000 0.087010 0.086790 = 0.042830 0.012670 0.032430 -0.009750 AFIX 43 H20 2 0.508685 1.009824 0.023802 11.000000 -1.200000 AFIX 0 C21 1 0.537748 0.835966 0.292759 11.000000 0.035830 0.039440 = 0.042440 -0.005950 -0.004300 0.008460 C22 1 0.559255 0.866988 0.356134 11.000000 0.042370 0.030420 = 0.061970 -0.004190 0.002100 0.000140 AFIX 43 H22 2 0.664063 0.905799 0.360494 11.000000 -1.200000 AFIX 0 C23 1 0.311628 0.780161 0.411230 11.000000 0.031180 0.046910 = 0.038510 -0.002680 0.006550 0.005920 AFIX 13 H23 2 0.184433 0.782727 0.445724 11.000000 -1.200000 AFIX 0 C24 1 0.192097 0.773161 0.337960 11.000000 0.040400 0.035230 = 0.056340 -0.000530 0.006630 0.002570 AFIX 13 H21 2 0.079581 0.813306 0.331131 11.000000 -1.200000 AFIX 0 C25 1 0.366249 0.775124 0.277874 11.000000 0.048840 0.044820 = 0.037340 -0.006570 -0.003580 -0.000410 AFIX 13 H25A 2 0.277345 0.783833 0.232529 11.000000 -1.200000 AFIX 0 C26 1 0.479595 0.720624 0.434660 11.000000 0.051420 0.030920 = 0.048510 0.003300 0.005650 -0.003570 AFIX 23 H26A 2 0.400820 0.674557 0.427291 11.000000 -1.200000 H26B 2 0.621170 0.721594 0.406242 11.000000 -1.200000 AFIX 0 C27 1 0.562292 0.222778 0.960865 11.000000 0.072260 0.118640 = 0.073190 -0.051180 0.017010 0.008400 AFIX 33 H27A 2 0.640521 0.268331 0.968144 11.000000 -1.500000 H27B 2 0.548814 0.198964 1.005943 11.000000 -1.500000 H27C 2 0.404924 0.230263 0.939394 11.000000 -1.500000 AFIX 0 C28 1 0.708723 0.176575 0.912034 11.000000 0.038690 0.061150 = 0.048480 -0.009570 -0.008400 -0.001710 C29 1 0.921596 0.204255 0.884939 11.000000 0.050970 0.058150 = 0.046460 -0.005190 -0.011290 0.000410 AFIX 43 H29 2 0.973347 0.250065 0.898179 11.000000 -1.200000 AFIX 0 C30 1 1.053094 0.164386 0.839299 11.000000 0.045680 0.049320 = 0.047480 -0.004610 0.001480 -0.010070 AFIX 43 H30 2 1.191612 0.183811 0.821049 11.000000 -1.200000 AFIX 0 C31 1 0.982485 0.095289 0.819858 11.000000 0.039580 0.046730 = 0.030300 0.004210 -0.006270 -0.005120 C32 1 0.772776 0.067123 0.845660 11.000000 0.042980 0.039390 = 0.040380 -0.006060 -0.002860 -0.010370 AFIX 43 H32 2 0.721389 0.021256 0.832498 11.000000 -1.200000 AFIX 0 C33 1 0.639945 0.108861 0.891796 11.000000 0.041910 0.060380 = 0.060740 0.001970 0.010010 -0.007510 AFIX 43 H33 2 0.499696 0.089865 0.909353 11.000000 -1.200000 AFIX 0 C34 1 0.967309 -0.005112 0.710191 11.000000 0.034050 0.036850 = 0.053110 -0.002710 -0.003190 0.006990 C35 1 0.956719 -0.076527 0.717689 11.000000 0.043440 0.052320 = 0.033900 0.002210 0.001610 0.005470 AFIX 43 H35 2 1.053945 -0.096636 0.753916 11.000000 -1.200000 AFIX 0 C36 1 0.688014 -0.092582 0.616035 11.000000 0.033070 0.039510 = 0.045780 0.000740 0.010510 -0.003580 AFIX 13 H36 2 0.545151 -0.122386 0.606666 11.000000 -1.200000 AFIX 0 C37 1 0.602468 -0.016189 0.633365 11.000000 0.041530 0.043800 = 0.036190 -0.002770 0.000590 0.005640 AFIX 13 H37 2 0.503155 -0.019595 0.675177 11.000000 -1.200000 AFIX 0 C38 1 0.816029 0.033128 0.653438 11.000000 0.043240 0.030020 = 0.044290 -0.007050 0.005670 0.013430 AFIX 13 H45 2 0.755380 0.078053 0.673235 11.000000 -1.200000 AFIX 0 C39 1 0.844870 -0.099039 0.552213 11.000000 0.041010 0.040070 = 0.040580 0.002390 0.000500 0.003350 AFIX 23 H39A 2 0.770012 -0.073533 0.512042 11.000000 -1.200000 H39B 2 0.999321 -0.076795 0.563371 11.000000 -1.200000 AFIX 0 O1 3 0.125673 0.540629 0.678293 11.000000 0.038920 0.036840 = 0.060340 0.011110 -0.006090 0.001290 O2 3 -0.420680 0.528659 0.568529 11.000000 0.045870 0.058820 = 0.065580 -0.007080 0.011570 0.002700 AFIX 83 H2A 2 -0.413445 0.564165 0.542783 11.000000 -1.500000 AFIX 0 O3 3 0.168154 0.615630 0.543704 11.000000 0.046070 0.036600 = 0.044240 -0.003150 0.011840 -0.001150 AFIX 83 H8 2 0.200869 0.572833 0.548103 11.000000 -1.500000 AFIX 0 O4 3 0.211346 0.750502 0.606709 11.000000 0.048240 0.028970 = 0.058110 0.005270 -0.003880 0.001290 AFIX 83 H4A 2 0.110290 0.767721 0.578647 11.000000 -1.500000 AFIX 0 O5 3 0.443697 0.847777 0.415230 11.000000 0.062720 0.033620 = 0.036450 -0.003400 0.006720 0.006720 O6 3 0.549041 0.728956 0.508618 11.000000 0.041080 0.057090 = 0.048840 0.013920 -0.000490 -0.000960 AFIX 83 H6A 2 0.429333 0.727402 0.532596 11.000000 -1.500000 AFIX 0 O7 3 0.056913 0.707798 0.335187 11.000000 0.065920 0.051590 = 0.057450 0.010660 0.001450 -0.022060 AFIX 83 H14 2 0.071908 0.687055 0.373696 11.000000 -1.500000 AFIX 0 O8 3 0.498287 0.710155 0.273229 11.000000 0.065940 0.048140 = 0.068030 -0.004340 0.027260 0.008270 AFIX 83 H8A 2 0.641587 0.718411 0.280887 11.000000 -1.500000 AFIX 0 O9 3 0.818953 -0.122463 0.677929 11.000000 0.063230 0.037670 = 0.051180 0.008530 -0.002680 0.001090 O10 3 0.880378 -0.172210 0.533026 11.000000 0.045070 0.051410 = 0.053840 -0.009770 0.003300 -0.002780 AFIX 83 H10A 2 0.750457 -0.190648 0.521971 11.000000 -1.500000 AFIX 0 O11 3 0.454905 0.009696 0.576250 11.000000 0.046570 0.062280 = 0.055810 -0.002380 -0.000720 0.005040 AFIX 83 H11A 2 0.507401 0.048254 0.562507 11.000000 -1.500000 AFIX 0 O12 3 0.960289 0.049546 0.593894 11.000000 0.034870 0.057510 = 0.052690 0.002950 0.002980 0.001340 AFIX 83 H12A 2 1.097184 0.034549 0.601801 11.000000 -1.500000 AFIX 0 S1 4 0.505594 0.710522 0.742395 11.000000 0.035500 0.074150 = 0.061940 -0.018900 0.006470 -0.005070 S2 4 0.718489 0.867430 0.224074 11.000000 0.043250 0.064110 = 0.057870 0.009650 0.014260 -0.000880 S3 4 1.171547 0.044617 0.763530 11.000000 0.040050 0.061920 = 0.058130 -0.014820 -0.003930 0.000430 HKLF 4 END ; _cod_data_source_file d1nj05228d3.cif _cod_data_source_block xxx _cod_depositor_comments 'Adding full bibliography for 7061203.cif.' _cod_database_code 7061203 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.021(2) 0.8858(7) 0.9609(5) 0.095(4) Uani 1 1 d . . . H1A H 0.0696 0.9284 0.9727 0.142 Uiso 1 1 calc R . . H1B H -0.0379 0.8573 1.0031 0.142 Uiso 1 1 calc R . . H1C H -0.1774 0.8992 0.9419 0.142 Uiso 1 1 calc R . . C2 C 0.1092(17) 0.8422(6) 0.9054(5) 0.058(3) Uani 1 1 d . . . C3 C 0.0142(16) 0.7781(6) 0.8818(5) 0.062(3) Uani 1 1 d . . . H3 H -0.1298 0.7620 0.8993 0.074 Uiso 1 1 calc R . . C4 C 0.1285(14) 0.7378(5) 0.8327(5) 0.051(2) Uani 1 1 d . . . H4 H 0.0634 0.6939 0.8182 0.061 Uiso 1 1 calc R . . C5 C 0.3415(13) 0.7615(5) 0.8040(4) 0.041(2) Uani 1 1 d . . . C6 C 0.4353(16) 0.8253(5) 0.8261(5) 0.052(2) Uani 1 1 d . . . H6 H 0.5780 0.8416 0.8078 0.062 Uiso 1 1 calc R . . C7 C 0.3207(16) 0.8663(5) 0.8757(5) 0.064(3) Uani 1 1 d . . . H7 H 0.3849 0.9105 0.8895 0.076 Uiso 1 1 calc R . . C8 C 0.2809(12) 0.6596(5) 0.6978(4) 0.039(2) Uani 1 1 d . . . C9 C 0.2768(13) 0.5894(5) 0.7103(4) 0.043(2) Uani 1 1 d . . . H9 H 0.3881 0.5718 0.7443 0.051 Uiso 1 1 calc R . . C10 C -0.0774(13) 0.5723(4) 0.6388(4) 0.0357(19) Uani 1 1 d . . . H10 H -0.1942 0.5888 0.6729 0.043 Uiso 1 1 calc R . . C11 C -0.0029(13) 0.6354(4) 0.5950(4) 0.040(2) Uani 1 1 d . . . H11 H -0.1454 0.6554 0.5698 0.048 Uiso 1 1 calc R . . C12 C 0.1072(13) 0.6932(4) 0.6450(4) 0.039(2) Uani 1 1 d . . . H12 H -0.0237 0.7136 0.6719 0.047 Uiso 1 1 calc R . . C13 C -0.1875(14) 0.5110(4) 0.5958(5) 0.049(2) Uani 1 1 d . . . H13A H -0.0859 0.4997 0.5565 0.059 Uiso 1 1 calc R . . H13B H -0.1961 0.4686 0.6258 0.059 Uiso 1 1 calc R . . C14 C 0.1052(19) 1.0793(6) 0.0501(6) 0.090(4) Uani 1 1 d . . . H14A H -0.0309 1.0934 0.0766 0.136 Uiso 1 1 calc R . . H14B H 0.0507 1.0585 0.0055 0.136 Uiso 1 1 calc R . . H14C H 0.2023 1.1207 0.0412 0.136 Uiso 1 1 calc R . . C15 C 0.2520(16) 1.0248(5) 0.0925(5) 0.059(3) Uani 1 1 d . . . C16 C 0.1820(15) 1.0036(5) 0.1591(5) 0.051(2) Uani 1 1 d . . . H16 H 0.0426 1.0227 0.1771 0.062 Uiso 1 1 calc R . . C17 C 0.3134(13) 0.9554(5) 0.1988(5) 0.047(2) Uani 1 1 d . . . H17 H 0.2603 0.9420 0.2433 0.057 Uiso 1 1 calc R . . C18 C 0.5212(14) 0.9258(4) 0.1754(4) 0.042(2) Uani 1 1 d . . . C19 C 0.5939(16) 0.9459(6) 0.1080(5) 0.062(3) Uani 1 1 d . . . H19 H 0.7319 0.9262 0.0897 0.074 Uiso 1 1 calc R . . C20 C 0.4573(19) 0.9959(6) 0.0683(5) 0.071(3) Uani 1 1 d . . . H20 H 0.5087 1.0098 0.0238 0.086 Uiso 1 1 calc R . . C21 C 0.5377(13) 0.8360(5) 0.2928(4) 0.039(2) Uani 1 1 d . . . C22 C 0.5593(13) 0.8670(5) 0.3561(5) 0.045(2) Uani 1 1 d . . . H22 H 0.6641 0.9058 0.3605 0.054 Uiso 1 1 calc R . . C23 C 0.3116(13) 0.7802(5) 0.4112(4) 0.039(2) Uani 1 1 d . . . H23 H 0.1844 0.7827 0.4457 0.046 Uiso 1 1 calc R . . C24 C 0.1921(13) 0.7732(5) 0.3380(4) 0.044(2) Uani 1 1 d . . . H21 H 0.0796 0.8133 0.3311 0.053 Uiso 1 1 calc R . . C25 C 0.3662(14) 0.7751(5) 0.2779(4) 0.044(2) Uani 1 1 d . . . H25A H 0.2773 0.7838 0.2325 0.053 Uiso 1 1 calc R . . C26 C 0.4796(14) 0.7206(4) 0.4347(4) 0.044(2) Uani 1 1 d . . . H26A H 0.4008 0.6746 0.4273 0.052 Uiso 1 1 calc R . . H26B H 0.6212 0.7216 0.4062 0.052 Uiso 1 1 calc R . . C27 C 0.5623(17) 0.2228(6) 0.9609(5) 0.088(4) Uani 1 1 d . . . H27A H 0.6405 0.2683 0.9681 0.131 Uiso 1 1 calc R . . H27B H 0.5488 0.1990 1.0059 0.131 Uiso 1 1 calc R . . H27C H 0.4049 0.2303 0.9394 0.131 Uiso 1 1 calc R . . C28 C 0.7087(14) 0.1766(5) 0.9120(5) 0.050(2) Uani 1 1 d . . . C29 C 0.9216(14) 0.2043(5) 0.8849(4) 0.052(2) Uani 1 1 d . . . H29 H 0.9733 0.2501 0.8982 0.063 Uiso 1 1 calc R . . C30 C 1.0531(14) 0.1644(5) 0.8393(4) 0.048(2) Uani 1 1 d . . . H30 H 1.1916 0.1838 0.8210 0.057 Uiso 1 1 calc R . . C31 C 0.9825(13) 0.0953(5) 0.8199(4) 0.039(2) Uani 1 1 d . . . C32 C 0.7728(13) 0.0671(4) 0.8457(4) 0.041(2) Uani 1 1 d . . . H32 H 0.7214 0.0213 0.8325 0.049 Uiso 1 1 calc R . . C33 C 0.6399(15) 0.1089(5) 0.8918(5) 0.054(2) Uani 1 1 d . . . H33 H 0.4997 0.0899 0.9094 0.065 Uiso 1 1 calc R . . C34 C 0.9673(13) -0.0051(5) 0.7102(5) 0.041(2) Uani 1 1 d . . . C35 C 0.9567(14) -0.0765(5) 0.7177(4) 0.043(2) Uani 1 1 d . . . H35 H 1.0539 -0.0966 0.7539 0.052 Uiso 1 1 calc R . . C36 C 0.6880(13) -0.0926(5) 0.6160(4) 0.039(2) Uani 1 1 d . . . H36 H 0.5452 -0.1224 0.6067 0.047 Uiso 1 1 calc R . . C37 C 0.6025(14) -0.0162(4) 0.6334(4) 0.041(2) Uani 1 1 d . . . H37 H 0.5032 -0.0196 0.6752 0.049 Uiso 1 1 calc R . . C38 C 0.8160(12) 0.0331(4) 0.6534(4) 0.039(2) Uani 1 1 d . . . H45 H 0.7554 0.0781 0.6732 0.047 Uiso 1 1 calc R . . C39 C 0.8449(14) -0.0990(4) 0.5522(4) 0.041(2) Uani 1 1 d . . . H39A H 0.7700 -0.0735 0.5120 0.049 Uiso 1 1 calc R . . H39B H 0.9993 -0.0768 0.5634 0.049 Uiso 1 1 calc R . . O1 O 0.1257(8) 0.5406(3) 0.6783(3) 0.0456(14) Uani 1 1 d . . . O2 O -0.4207(9) 0.5287(3) 0.5685(3) 0.0565(17) Uani 1 1 d . . . H2A H -0.4134 0.5642 0.5428 0.085 Uiso 1 1 calc R . . O3 O 0.1682(8) 0.6156(3) 0.5437(3) 0.0420(14) Uani 1 1 d . . . H8 H 0.2009 0.5728 0.5481 0.063 Uiso 1 1 calc R . . O4 O 0.2113(9) 0.7505(3) 0.6067(3) 0.0453(15) Uani 1 1 d . . . H4A H 0.1103 0.7677 0.5786 0.068 Uiso 1 1 calc R . . O5 O 0.4437(9) 0.8478(3) 0.4152(3) 0.0441(14) Uani 1 1 d . . . O6 O 0.5490(9) 0.7290(3) 0.5086(3) 0.0491(16) Uani 1 1 d . . . H6A H 0.4293 0.7274 0.5326 0.074 Uiso 1 1 calc R . . O7 O 0.0569(9) 0.7078(3) 0.3352(3) 0.0583(17) Uani 1 1 d . . . H14 H 0.0719 0.6871 0.3737 0.088 Uiso 1 1 calc R . . O8 O 0.4983(10) 0.7102(3) 0.2732(3) 0.0600(17) Uani 1 1 d . . . H8A H 0.6416 0.7184 0.2809 0.090 Uiso 1 1 calc R . . O9 O 0.8190(10) -0.1225(3) 0.6779(3) 0.0508(15) Uani 1 1 d . . . O10 O 0.8804(9) -0.1722(3) 0.5330(3) 0.0501(16) Uani 1 1 d . . . H10A H 0.7505 -0.1906 0.5220 0.075 Uiso 1 1 calc R . . O11 O 0.4549(9) 0.0097(3) 0.5763(3) 0.0550(17) Uani 1 1 d . . . H11A H 0.5074 0.0483 0.5625 0.082 Uiso 1 1 calc R . . O12 O 0.9603(8) 0.0495(3) 0.5939(3) 0.0483(15) Uani 1 1 d . . . H12A H 1.0972 0.0345 0.6018 0.072 Uiso 1 1 calc R . . S1 S 0.5056(4) 0.71052(15) 0.74240(13) 0.0571(7) Uani 1 1 d . . . S2 S 0.7185(4) 0.86743(13) 0.22407(13) 0.0547(7) Uani 1 1 d . . . S3 S 1.1715(3) 0.04462(14) 0.76353(13) 0.0535(7) Uani 1 1 d . . . 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 C1 0.106(8) 0.123(11) 0.056(7) -0.036(7) 0.010(6) 0.026(8) C2 0.060(6) 0.069(7) 0.045(5) -0.011(5) -0.010(5) 0.010(6) C3 0.051(5) 0.083(8) 0.050(6) -0.010(6) 0.003(5) 0.005(6) C4 0.045(5) 0.056(7) 0.053(6) -0.007(5) 0.009(4) 0.000(5) C5 0.039(4) 0.040(6) 0.046(5) -0.007(4) -0.004(4) 0.006(4) C6 0.059(5) 0.051(7) 0.045(6) 0.008(5) 0.007(5) -0.008(5) C7 0.069(6) 0.042(7) 0.079(7) -0.013(6) -0.012(6) -0.007(6) C8 0.029(4) 0.042(6) 0.045(5) -0.008(4) 0.007(4) 0.013(4) C9 0.029(4) 0.061(7) 0.038(5) 0.015(5) -0.001(4) 0.015(5) C10 0.034(4) 0.027(5) 0.047(5) -0.006(4) 0.010(4) 0.000(4) C11 0.028(4) 0.039(6) 0.053(5) 0.012(4) 0.004(4) 0.006(4) C12 0.038(4) 0.034(5) 0.046(5) 0.006(4) 0.007(4) -0.004(4) C13 0.049(5) 0.033(6) 0.067(6) 0.003(5) 0.019(5) -0.005(4) C14 0.091(8) 0.083(9) 0.097(9) 0.031(7) 0.004(7) 0.004(7) C15 0.067(6) 0.052(7) 0.059(7) 0.009(5) 0.008(5) 0.007(5) C16 0.045(5) 0.062(7) 0.047(6) 0.003(5) -0.003(4) 0.007(5) C17 0.041(5) 0.047(6) 0.055(6) 0.002(5) 0.010(4) -0.009(5) C18 0.042(5) 0.046(6) 0.040(5) 0.000(4) 0.009(4) 0.001(4) C19 0.055(6) 0.079(8) 0.053(6) 0.004(6) 0.013(5) 0.006(6) C20 0.087(7) 0.087(9) 0.043(6) 0.013(6) 0.032(6) -0.010(7) C21 0.036(4) 0.039(6) 0.042(5) -0.006(4) -0.004(4) 0.008(4) C22 0.042(4) 0.030(5) 0.062(6) -0.004(5) 0.002(4) 0.000(4) C23 0.031(4) 0.047(6) 0.039(5) -0.003(4) 0.007(4) 0.006(4) C24 0.040(5) 0.035(5) 0.056(6) -0.001(5) 0.007(4) 0.003(4) C25 0.049(5) 0.045(6) 0.037(5) -0.007(4) -0.004(4) 0.000(5) C26 0.051(5) 0.031(5) 0.049(5) 0.003(4) 0.006(4) -0.004(4) C27 0.072(7) 0.119(11) 0.073(7) -0.051(7) 0.017(6) 0.008(7) C28 0.039(5) 0.061(7) 0.048(6) -0.010(5) -0.008(4) -0.002(5) C29 0.051(5) 0.058(7) 0.046(5) -0.005(5) -0.011(4) 0.000(5) C30 0.046(5) 0.049(7) 0.047(6) -0.005(5) 0.001(4) -0.010(5) C31 0.040(4) 0.047(6) 0.030(5) 0.004(4) -0.006(4) -0.005(4) C32 0.043(4) 0.039(6) 0.040(5) -0.006(4) -0.003(4) -0.010(4) C33 0.042(5) 0.060(7) 0.061(6) 0.002(5) 0.010(4) -0.008(5) C34 0.034(4) 0.037(6) 0.053(5) -0.003(4) -0.003(4) 0.007(4) C35 0.043(5) 0.052(7) 0.034(5) 0.002(5) 0.002(4) 0.005(5) C36 0.033(4) 0.040(6) 0.046(5) 0.001(4) 0.011(4) -0.004(4) C37 0.042(5) 0.044(6) 0.036(5) -0.003(4) 0.001(4) 0.006(4) C38 0.043(4) 0.030(5) 0.044(5) -0.007(4) 0.006(4) 0.013(4) C39 0.041(4) 0.040(6) 0.041(5) 0.002(4) 0.000(4) 0.003(4) O1 0.039(3) 0.037(4) 0.060(4) 0.011(3) -0.006(3) 0.001(3) O2 0.046(3) 0.059(5) 0.066(4) -0.007(3) 0.012(3) 0.003(3) O3 0.046(3) 0.037(4) 0.044(3) -0.003(3) 0.012(3) -0.001(3) O4 0.048(3) 0.029(3) 0.058(4) 0.005(3) -0.004(3) 0.001(3) O5 0.063(3) 0.034(4) 0.036(3) -0.003(3) 0.007(3) 0.007(3) O6 0.041(3) 0.057(4) 0.049(4) 0.014(3) 0.000(3) -0.001(3) O7 0.066(4) 0.052(4) 0.057(4) 0.011(3) 0.001(3) -0.022(3) O8 0.066(4) 0.048(4) 0.068(4) -0.004(4) 0.027(3) 0.008(3) O9 0.063(3) 0.038(4) 0.051(4) 0.009(3) -0.003(3) 0.001(3) O10 0.045(3) 0.051(4) 0.054(4) -0.010(3) 0.003(3) -0.003(3) O11 0.047(3) 0.062(4) 0.056(4) -0.002(3) -0.001(3) 0.005(3) O12 0.035(3) 0.058(4) 0.053(4) 0.003(3) 0.003(3) 0.001(3) S1 0.0355(11) 0.0742(19) 0.0619(16) -0.0189(15) 0.0065(11) -0.0051(12) S2 0.0433(11) 0.0641(18) 0.0579(15) 0.0097(14) 0.0143(10) -0.0009(13) S3 0.0401(11) 0.0619(18) 0.0581(15) -0.0148(13) -0.0039(10) 0.0004(12) 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 C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C7 118.1(9) . . ? C3 C2 C1 119.6(10) . . ? C7 C2 C1 122.2(10) . . ? C4 C3 C2 120.8(9) . . ? C4 C3 H3 119.6 . . ? C2 C3 H3 119.6 . . ? C3 C4 C5 120.9(9) . . ? C3 C4 H4 119.6 . . ? C5 C4 H4 119.6 . . ? C6 C5 C4 118.9(8) . . ? C6 C5 S1 117.7(7) . . ? C4 C5 S1 123.4(7) . . ? C5 C6 C7 120.5(8) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C6 C7 C2 120.8(9) . . ? C6 C7 H7 119.6 . . ? C2 C7 H7 119.6 . . ? C9 C8 C12 120.9(7) . . ? C9 C8 S1 117.7(6) . . ? C12 C8 S1 121.3(6) . . ? C8 C9 O1 126.3(7) . . ? C8 C9 H9 116.8 . . ? O1 C9 H9 116.8 . . ? O1 C10 C11 111.7(6) . . ? O1 C10 C13 104.9(6) . . ? C11 C10 C13 114.4(7) . . ? O1 C10 H10 108.6 . . ? C11 C10 H10 108.6 . . ? C13 C10 H10 108.6 . . ? O3 C11 C10 112.0(6) . . ? O3 C11 C12 109.2(6) . . ? C10 C11 C12 108.9(7) . . ? O3 C11 H11 108.9 . . ? C10 C11 H11 108.9 . . ? C12 C11 H11 108.9 . . ? O4 C12 C8 112.5(6) . . ? O4 C12 C11 112.1(6) . . ? C8 C12 C11 110.1(6) . . ? O4 C12 H12 107.3 . . ? C8 C12 H12 107.3 . . ? C11 C12 H12 107.3 . . ? O2 C13 C10 111.3(6) . . ? O2 C13 H13A 109.4 . . ? C10 C13 H13A 109.4 . . ? O2 C13 H13B 109.4 . . ? C10 C13 H13B 109.4 . . ? H13A C13 H13B 108.0 . . ? C15 C14 H14A 109.5 . . ? C15 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C15 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C20 C15 C16 117.5(9) . . ? C20 C15 C14 122.4(10) . . ? C16 C15 C14 120.0(9) . . ? C17 C16 C15 121.2(8) . . ? C17 C16 H16 119.4 . . ? C15 C16 H16 119.4 . . ? C16 C17 C18 122.1(9) . . ? C16 C17 H17 118.9 . . ? C18 C17 H17 118.9 . . ? C17 C18 C19 117.6(8) . . ? C17 C18 S2 126.6(7) . . ? C19 C18 S2 115.7(6) . . ? C18 C19 C20 119.3(8) . . ? C18 C19 H19 120.3 . . ? C20 C19 H19 120.3 . . ? C15 C20 C19 122.2(9) . . ? C15 C20 H20 118.9 . . ? C19 C20 H20 118.9 . . ? C22 C21 C25 122.0(8) . . ? C22 C21 S2 118.5(7) . . ? C25 C21 S2 119.5(6) . . ? C21 C22 O5 126.3(8) . . ? C21 C22 H22 116.8 . . ? O5 C22 H22 116.8 . . ? O5 C23 C26 108.3(6) . . ? O5 C23 C24 108.9(6) . . ? C26 C23 C24 116.7(7) . . ? O5 C23 H23 107.5 . . ? C26 C23 H23 107.5 . . ? C24 C23 H23 107.5 . . ? O7 C24 C23 108.6(7) . . ? O7 C24 C25 110.2(7) . . ? C23 C24 C25 113.7(6) . . ? O7 C24 H21 108.0 . . ? C23 C24 H21 108.0 . . ? C25 C24 H21 108.0 . . ? O8 C25 C21 109.0(6) . . ? O8 C25 C24 112.0(7) . . ? C21 C25 C24 107.6(7) . . ? O8 C25 H25A 109.4 . . ? C21 C25 H25A 109.4 . . ? C24 C25 H25A 109.4 . . ? O6 C26 C23 110.1(6) . . ? O6 C26 H26A 109.6 . . ? C23 C26 H26A 109.6 . . ? O6 C26 H26B 109.6 . . ? C23 C26 H26B 109.6 . . ? H26A C26 H26B 108.2 . . ? C28 C27 H27A 109.5 . . ? C28 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C28 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C33 C28 C29 117.9(9) . . ? C33 C28 C27 122.6(8) . . ? C29 C28 C27 119.5(9) . . ? C30 C29 C28 120.6(9) . . ? C30 C29 H29 119.7 . . ? C28 C29 H29 119.7 . . ? C29 C30 C31 120.9(8) . . ? C29 C30 H30 119.6 . . ? C31 C30 H30 119.6 . . ? C32 C31 C30 119.5(8) . . ? C32 C31 S3 122.1(7) . . ? C30 C31 S3 118.4(6) . . ? C31 C32 C33 118.8(8) . . ? C31 C32 H32 120.6 . . ? C33 C32 H32 120.6 . . ? C28 C33 C32 122.3(8) . . ? C28 C33 H33 118.8 . . ? C32 C33 H33 118.8 . . ? C35 C34 C38 121.1(7) . . ? C35 C34 S3 119.7(7) . . ? C38 C34 S3 119.1(6) . . ? C34 C35 O9 126.6(8) . . ? C34 C35 H35 116.7 . . ? O9 C35 H35 116.7 . . ? O9 C36 C39 108.2(6) . . ? O9 C36 C37 109.5(6) . . ? C39 C36 C37 115.7(7) . . ? O9 C36 H36 107.7 . . ? C39 C36 H36 107.7 . . ? C37 C36 H36 107.7 . . ? O11 C37 C38 113.9(7) . . ? O11 C37 C36 109.4(6) . . ? C38 C37 C36 111.1(6) . . ? O11 C37 H37 107.4 . . ? C38 C37 H37 107.4 . . ? C36 C37 H37 107.4 . . ? O12 C38 C34 109.6(6) . . ? O12 C38 C37 112.9(6) . . ? C34 C38 C37 107.2(7) . . ? O12 C38 H45 109.0 . . ? C34 C38 H45 109.0 . . ? C37 C38 H45 109.0 . . ? O10 C39 C36 111.5(7) . . ? O10 C39 H39A 109.3 . . ? C36 C39 H39A 109.3 . . ? O10 C39 H39B 109.3 . . ? C36 C39 H39B 109.3 . . ? H39A C39 H39B 108.0 . . ? C9 O1 C10 114.2(6) . . ? C13 O2 H2A 109.5 . . ? C11 O3 H8 109.5 . . ? C12 O4 H4A 109.5 . . ? C22 O5 C23 116.2(6) . . ? C26 O6 H6A 109.5 . . ? C24 O7 H14 109.5 . . ? C25 O8 H8A 109.5 . . ? C35 O9 C36 117.0(6) . . ? C39 O10 H10A 109.5 . . ? C37 O11 H11A 109.5 . . ? C38 O12 H12A 109.5 . . ? C8 S1 C5 102.8(4) . . ? C21 S2 C18 102.6(4) . . ? C34 S3 C31 103.4(4) . . ? 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 C1 C2 1.528(12) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 C3 1.369(13) . ? C2 C7 1.398(13) . ? C3 C4 1.365(11) . ? C3 H3 0.9300 . ? C4 C5 1.395(11) . ? C4 H4 0.9300 . ? C5 C6 1.355(12) . ? C5 S1 1.776(8) . ? C6 C7 1.378(12) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C9 1.326(10) . ? C8 C12 1.494(10) . ? C8 S1 1.754(8) . ? C9 O1 1.361(10) . ? C9 H9 0.9300 . ? C10 O1 1.452(9) . ? C10 C11 1.500(10) . ? C10 C13 1.513(10) . ? C10 H10 0.9800 . ? C11 O3 1.429(9) . ? C11 C12 1.539(11) . ? C11 H11 0.9800 . ? C12 O4 1.422(8) . ? C12 H12 0.9800 . ? C13 O2 1.416(9) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.508(13) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C20 1.359(13) . ? C15 C16 1.381(12) . ? C16 C17 1.362(11) . ? C16 H16 0.9300 . ? C17 C18 1.370(10) . ? C17 H17 0.9300 . ? C18 C19 1.394(11) . ? C18 S2 1.771(9) . ? C19 C20 1.398(13) . ? C19 H19 0.9300 . ? C20 H20 0.9300 . ? C21 C22 1.322(10) . ? C21 C25 1.500(11) . ? C21 S2 1.767(8) . ? C22 O5 1.352(9) . ? C22 H22 0.9300 . ? C23 O5 1.457(9) . ? C23 C26 1.504(10) . ? C23 C24 1.508(11) . ? C23 H23 0.9800 . ? C24 O7 1.430(9) . ? C24 C25 1.517(11) . ? C24 H21 0.9800 . ? C25 O8 1.419(10) . ? C25 H25A 0.9800 . ? C26 O6 1.433(9) . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C27 C28 1.518(11) . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 C33 1.366(12) . ? C28 C29 1.407(11) . ? C29 C30 1.368(11) . ? C29 H29 0.9300 . ? C30 C31 1.388(11) . ? C30 H30 0.9300 . ? C31 C32 1.386(10) . ? C31 S3 1.790(8) . ? C32 C33 1.397(11) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C35 1.337(10) . ? C34 C38 1.509(11) . ? C34 S3 1.749(8) . ? C35 O9 1.352(9) . ? C35 H35 0.9300 . ? C36 O9 1.456(9) . ? C36 C39 1.515(10) . ? C36 C37 1.538(11) . ? C36 H36 0.9800 . ? C37 O11 1.408(9) . ? C37 C38 1.537(10) . ? C37 H37 0.9800 . ? C38 O12 1.435(8) . ? C38 H45 0.9800 . ? C39 O10 1.424(9) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? O2 H2A 0.8200 . ? O3 H8 0.8200 . ? O4 H4A 0.8200 . ? O6 H6A 0.8200 . ? O7 H14 0.8200 . ? O8 H8A 0.8200 . ? O10 H10A 0.8200 . ? O11 H11A 0.8200 . ? O12 H12A 0.8200 . ? 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 C7 C2 C3 C4 2.6(14) . . . . ? C1 C2 C3 C4 -179.4(9) . . . . ? C2 C3 C4 C5 -1.7(14) . . . . ? C3 C4 C5 C6 0.6(13) . . . . ? C3 C4 C5 S1 177.6(7) . . . . ? C4 C5 C6 C7 -0.6(13) . . . . ? S1 C5 C6 C7 -177.8(7) . . . . ? C5 C6 C7 C2 1.6(14) . . . . ? C3 C2 C7 C6 -2.6(14) . . . . ? C1 C2 C7 C6 179.4(9) . . . . ? C12 C8 C9 O1 0.9(12) . . . . ? S1 C8 C9 O1 -176.3(6) . . . . ? O1 C10 C11 O3 60.3(8) . . . . ? C13 C10 C11 O3 -58.6(8) . . . . ? O1 C10 C11 C12 -60.7(8) . . . . ? C13 C10 C11 C12 -179.6(6) . . . . ? C9 C8 C12 O4 -143.9(7) . . . . ? S1 C8 C12 O4 33.2(9) . . . . ? C9 C8 C12 C11 -18.1(10) . . . . ? S1 C8 C12 C11 159.0(5) . . . . ? O3 C11 C12 O4 49.5(8) . . . . ? C10 C11 C12 O4 172.1(6) . . . . ? O3 C11 C12 C8 -76.5(8) . . . . ? C10 C11 C12 C8 46.1(8) . . . . ? O1 C10 C13 O2 165.1(6) . . . . ? C11 C10 C13 O2 -72.2(8) . . . . ? C20 C15 C16 C17 -0.3(14) . . . . ? C14 C15 C16 C17 -179.0(9) . . . . ? C15 C16 C17 C18 0.5(14) . . . . ? C16 C17 C18 C19 -1.1(13) . . . . ? C16 C17 C18 S2 175.4(7) . . . . ? C17 C18 C19 C20 1.5(13) . . . . ? S2 C18 C19 C20 -175.4(8) . . . . ? C16 C15 C20 C19 0.8(16) . . . . ? C14 C15 C20 C19 179.4(10) . . . . ? C18 C19 C20 C15 -1.4(16) . . . . ? C25 C21 C22 O5 2.9(12) . . . . ? S2 C21 C22 O5 -176.9(6) . . . . ? O5 C23 C24 O7 -178.2(5) . . . . ? C26 C23 C24 O7 58.9(8) . . . . ? O5 C23 C24 C25 58.7(9) . . . . ? C26 C23 C24 C25 -64.2(10) . . . . ? C22 C21 C25 O8 -106.4(8) . . . . ? S2 C21 C25 O8 73.4(8) . . . . ? C22 C21 C25 C24 15.2(11) . . . . ? S2 C21 C25 C24 -165.0(6) . . . . ? O7 C24 C25 O8 -48.1(8) . . . . ? C23 C24 C25 O8 74.1(9) . . . . ? O7 C24 C25 C21 -167.8(6) . . . . ? C23 C24 C25 C21 -45.6(10) . . . . ? O5 C23 C26 O6 65.7(7) . . . . ? C24 C23 C26 O6 -171.0(6) . . . . ? C33 C28 C29 C30 0.6(13) . . . . ? C27 C28 C29 C30 -178.2(8) . . . . ? C28 C29 C30 C31 -1.3(13) . . . . ? C29 C30 C31 C32 1.6(12) . . . . ? C29 C30 C31 S3 -176.9(6) . . . . ? C30 C31 C32 C33 -1.1(11) . . . . ? S3 C31 C32 C33 177.3(6) . . . . ? C29 C28 C33 C32 -0.1(13) . . . . ? C27 C28 C33 C32 178.6(8) . . . . ? C31 C32 C33 C28 0.4(13) . . . . ? C38 C34 C35 O9 0.4(13) . . . . ? S3 C34 C35 O9 -176.0(6) . . . . ? O9 C36 C37 O11 -173.9(6) . . . . ? C39 C36 C37 O11 63.5(8) . . . . ? O9 C36 C37 C38 59.6(8) . . . . ? C39 C36 C37 C38 -63.0(8) . . . . ? C35 C34 C38 O12 -100.6(9) . . . . ? S3 C34 C38 O12 75.8(8) . . . . ? C35 C34 C38 C37 22.2(10) . . . . ? S3 C34 C38 C37 -161.4(5) . . . . ? O11 C37 C38 O12 -54.1(8) . . . . ? C36 C37 C38 O12 69.9(8) . . . . ? O11 C37 C38 C34 -174.9(6) . . . . ? C36 C37 C38 C34 -50.9(8) . . . . ? O9 C36 C39 O10 66.8(8) . . . . ? C37 C36 C39 O10 -169.9(6) . . . . ? C8 C9 O1 C10 -13.6(11) . . . . ? C11 C10 O1 C9 43.9(8) . . . . ? C13 C10 O1 C9 168.3(6) . . . . ? C21 C22 O5 C23 9.8(11) . . . . ? C26 C23 O5 C22 88.9(7) . . . . ? C24 C23 O5 C22 -38.9(8) . . . . ? C34 C35 O9 C36 7.0(11) . . . . ? C39 C36 O9 C35 90.7(8) . . . . ? C37 C36 O9 C35 -36.2(8) . . . . ? C9 C8 S1 C5 -109.9(7) . . . . ? C12 C8 S1 C5 72.9(7) . . . . ? C6 C5 S1 C8 -153.8(7) . . . . ? C4 C5 S1 C8 29.1(8) . . . . ? C22 C21 S2 C18 -98.3(7) . . . . ? C25 C21 S2 C18 82.0(7) . . . . ? C17 C18 S2 C21 18.1(9) . . . . ? C19 C18 S2 C21 -165.3(7) . . . . ? C35 C34 S3 C31 -112.0(7) . . . . ? C38 C34 S3 C31 71.5(7) . . . . ? C32 C31 S3 C34 36.6(7) . . . . ? C30 C31 S3 C34 -144.9(6) . . . . ?