#------------------------------------------------------------------------------ #$Date: 2024-10-18 01:09:40 +0300 (Fri, 18 Oct 2024) $ #$Revision: 295526 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/28/1572882.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_1572882 loop_ _publ_author_name 'Bezboruah, Jasmine' 'Khator, Kanha Ram' 'Gayen, Sayantan' 'Sanke, Devendra Mayurdhwaj' 'Mahapatra, Biplab' 'Sahoo, Anshuman' 'Nayak, Amlandeep' 'Reddy, Chilla Malla' 'Senanayak, Satyaprasad' 'Zade, Sanjio S.' _publ_section_title ; Pyrazinoquinoxaline derivatives for flexible electronic devices: effect of mechanical properties of the crystals on device durability ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC04157G _journal_year 2024 _chemical_formula_moiety 'C38 H22 N4 S4' _chemical_formula_sum 'C38 H22 N4 S4' _chemical_formula_weight 662.84 _chemical_name_systematic 5,10-diphenyl-2,3,7,8-tetra(thiophen-2-yl)pyrazino[2,3-g]quinoxaline _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_date 2022-07-22 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2023-04-08 deposited with the CCDC. 2024-10-16 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 98.6590(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 22.0664(2) _cell_length_b 18.6023(2) _cell_length_c 7.63310(10) _cell_measurement_reflns_used 10201 _cell_measurement_temperature 273.00(10) _cell_measurement_theta_max 68.0120 _cell_measurement_theta_min 3.1150 _cell_volume 3097.57(6) _computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 97-2 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 273.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix3000 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -30.00 28.00 0.50 0.50 -- 41.33 -21.00 -60.00 116 2 \w -26.00 65.00 0.50 0.50 -- 41.33 -65.00 -30.00 182 3 \w 32.00 110.00 0.50 4.50 -- 96.67-122.00 -48.00 156 4 \w 27.00 127.00 0.50 4.50 -- 96.67 -87.00 120.00 200 5 \w 47.00 109.00 0.50 0.50 -- 41.33-151.00 150.00 124 6 \w 47.00 130.00 0.50 4.50 -- 96.67-151.00 150.00 166 7 \w 29.00 68.00 0.50 4.50 -- 96.67 -59.00 120.00 78 8 \w 30.00 57.00 0.50 4.50 -- 96.67 -50.00 150.00 54 9 \w 30.00 109.00 0.50 4.50 -- 96.67-117.00 150.00 158 10 \w 30.00 57.00 0.50 4.50 -- 96.67 -50.00 30.00 54 11 \w 28.00 105.00 0.50 4.50 -- 96.67 -77.00 -30.00 154 12 \w 83.00 164.00 0.50 4.50 -- 96.67 33.00 120.00 162 13 \w 105.00 170.00 0.50 4.50 -- 96.67 96.00 60.00 130 14 \w 99.00 164.00 0.50 4.50 -- 96.67 117.00 0.00 130 15 \w 96.00 163.00 0.50 4.50 -- 96.67 122.00 32.00 134 16 \w 78.00 163.00 0.50 4.50 -- 96.67 50.00-180.00 170 17 \w 28.00 105.00 0.50 4.50 -- 96.67 -77.00 -90.00 154 18 \w 29.00 68.00 0.50 4.50 -- 96.67 -59.00 -60.00 78 19 \w 29.00 68.00 0.50 4.50 -- 96.67 -59.00 -30.00 78 20 \w 29.00 68.00 0.50 4.50 -- 96.67 -59.00-180.00 78 21 \w 15.00 110.00 0.50 0.50 -- 41.33 77.00 0.00 190 22 \w 15.00 110.00 0.50 0.50 -- 41.33 77.00 60.00 190 23 \w -24.00 35.00 0.50 0.50 -- -41.33 11.00 120.00 118 24 \w -47.00 -15.00 0.50 4.50 -- -82.50 42.00 60.00 64 25 \w -85.00 -10.00 0.50 0.50 -- -41.33 122.00 32.00 150 26 \w -47.00 -15.00 0.50 4.50 -- -82.50 42.00 -90.00 64 27 \w -47.00 -15.00 0.50 4.50 -- -82.50 42.00-150.00 64 28 \w -47.00 -15.00 0.50 4.50 -- -82.50 42.00-180.00 64 29 \w -105.00 -25.00 0.50 0.50 -- -41.33 151.00-166.00 160 30 \w -109.00 -28.00 0.50 0.50 -- -41.33 -32.00 90.00 162 31 \w -110.00 -55.00 0.50 0.50 -- -41.33-151.00 150.00 110 32 \w -109.00 -18.00 0.50 0.50 -- -41.33 -65.00 60.00 182 33 \w -109.00 -18.00 0.50 0.50 -- -41.33 -65.00-120.00 182 34 \w -109.00 -18.00 0.50 0.50 -- -41.33 -65.00-180.00 182 35 \w -108.00 -21.00 0.50 0.50 -- -41.33 -54.00 -90.00 174 36 \w -117.00 -5.00 0.50 0.50 -- -41.33 -11.00 -90.00 224 37 \w -149.00 -75.00 0.50 4.50 -- -82.50-122.00 -48.00 148 38 \w -149.00 -55.00 0.50 4.50 -- -82.50-151.00 150.00 188 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix3000' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0111237000 _diffrn_orient_matrix_UB_12 -0.0816616000 _diffrn_orient_matrix_UB_13 0.0153131000 _diffrn_orient_matrix_UB_21 0.0661484000 _diffrn_orient_matrix_UB_22 0.0109807000 _diffrn_orient_matrix_UB_23 -0.0367329000 _diffrn_orient_matrix_UB_31 0.0221221000 _diffrn_orient_matrix_UB_32 0.0082607000 _diffrn_orient_matrix_UB_33 0.2002160000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0342 _diffrn_reflns_av_unetI/netI 0.0189 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 14057 _diffrn_reflns_theta_full 68.10 _diffrn_reflns_theta_max 68.10 _diffrn_reflns_theta_min 3.12 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 3.100 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.59798 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear reddish orange' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier reddish _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.421 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 1368 _exptl_crystal_recrystallization_method 'Slow evaporation of solvent' _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.264 _refine_diff_density_min -0.344 _refine_diff_density_rms 0.062 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 225 _refine_ls_number_reflns 2809 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.0453 _refine_ls_R_factor_gt 0.0417 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0756P)^2^+1.6178P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1195 _refine_ls_wR_factor_ref 0.1233 _reflns_number_gt 2548 _reflns_number_total 2809 _reflns_threshold_expression >2sigma(I) _iucr_refine_instructions_details ; TITL jb_j22_a.res in C2/c REM Old TITL JB_J22 in C2/c REM SHELXT solution in C2/c REM R1 0.175, Rweak 0.042, Alpha 0.030, Orientation as input REM Formula found by SHELXT: C18 N3 O S CELL 1.54184 22.0664 18.6023 7.6331 90 98.659 90 ZERR 4 0.0002 0.0002 0.0001 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N S UNIT 152 88 16 16 L.S. 10 PLAN 5 SIZE 0.03 0.08 0.2 TEMP -0.15(10) CONF BOND $H list 4 fmap 2 53 ACTA MORE -1 OMIT 3 1 8 OMIT 5 3 8 OMIT -21 1 1 OMIT 5 1 8 OMIT 6 0 0 OMIT 8 0 8 OMIT 7 3 8 OMIT 6 2 8 OMIT 7 1 8 OMIT 6 0 8 OMIT 8 2 8 OMIT 5 3 0 REM REM REM WGHT 0.075600 1.617800 FVAR 0.22706 S1A 4 0.647770 0.334293 0.857159 11.00000 0.05617 0.05154 = 0.06369 -0.00964 0.00466 0.01205 N1B 3 0.561438 0.710557 0.728248 11.00000 0.03893 0.03078 = 0.04330 0.00111 0.00459 -0.00239 N1A 3 0.563494 0.453769 0.771856 11.00000 0.04329 0.03067 = 0.04459 0.00196 0.00759 0.00280 C8 1 0.532648 0.646926 0.750522 11.00000 0.03754 0.02978 = 0.03704 -0.00057 0.00521 -0.00042 C7 1 0.566590 0.582446 0.763329 11.00000 0.03649 0.03208 = 0.03517 0.00051 0.00437 0.00015 C6 1 0.634323 0.582742 0.776976 11.00000 0.03643 0.03126 = 0.03980 0.00494 0.00580 0.00051 C9 1 0.532731 0.517952 0.760007 11.00000 0.03814 0.03005 = 0.03675 0.00007 0.00499 0.00135 C10 1 0.533236 0.392771 0.758861 11.00000 0.05265 0.03101 = 0.03618 0.00004 0.00855 0.00064 C11 1 0.530937 0.770963 0.728076 11.00000 0.04365 0.03025 = 0.04416 0.00017 0.00300 -0.00103 C1 1 0.669121 0.631060 0.890050 11.00000 0.04281 0.03761 = 0.04964 0.00031 0.00493 -0.00229 AFIX 43 H1 2 0.649744 0.662902 0.957483 11.00000 -1.20000 AFIX 0 C5 1 0.664561 0.535718 0.676624 11.00000 0.04513 0.03948 = 0.04938 0.00195 0.01078 0.00305 AFIX 43 H5 2 0.642087 0.503266 0.600026 11.00000 -1.20000 AFIX 0 C1A 1 0.572134 0.328411 0.759305 11.00000 0.05364 0.03509 = 0.04183 0.00317 0.01118 0.00566 C2A 1 0.561345 0.263303 0.678040 11.00000 0.06979 0.03658 = 0.05084 -0.00385 0.01105 0.00712 AFIX 43 H2A 2 0.523418 0.249937 0.616427 11.00000 -1.20000 AFIX 0 C1B 1 0.562471 0.835326 0.676188 11.00000 0.05561 0.03054 = 0.06228 0.00087 0.01001 -0.00459 C4 1 0.727808 0.537201 0.690669 11.00000 0.04770 0.04739 = 0.07684 0.00641 0.02529 0.00663 AFIX 43 H4 2 0.747599 0.505632 0.623611 11.00000 -1.20000 AFIX 0 C2 1 0.732335 0.631924 0.902551 11.00000 0.04300 0.04862 = 0.07887 0.00198 -0.00337 -0.00971 AFIX 43 H2 2 0.755207 0.664300 0.978429 11.00000 -1.20000 AFIX 0 C3 1 0.761600 0.585021 0.803070 11.00000 0.03723 0.05305 = 0.09899 0.01102 0.01462 -0.00074 AFIX 43 H3 2 0.804095 0.585738 0.811996 11.00000 -1.20000 AFIX 0 C3A 1 0.612807 0.218774 0.696493 11.00000 0.08604 0.03938 = 0.06187 -0.00641 0.00751 0.01699 AFIX 43 H3A 2 0.612776 0.172807 0.648574 11.00000 -1.20000 AFIX 0 C4A 1 0.662592 0.249554 0.791272 11.00000 0.07816 0.05450 = 0.06555 -0.00225 0.00543 0.02886 AFIX 43 H4A 2 0.700534 0.227112 0.817509 11.00000 -1.20000 AFIX 0 C4B 1 0.642998 0.914070 0.609253 11.00000 0.08850 0.07011 = 0.11495 -0.00745 0.03502 -0.03670 AFIX 43 H4B 2 0.679994 0.936858 0.601245 11.00000 -1.20000 AFIX 0 C3B 1 0.589393 0.942124 0.541825 11.00000 0.13945 0.04371 = 0.14231 0.02470 0.05090 -0.01117 S1B 4 0.639431 0.836978 0.706946 10.79950 0.06174 0.07602 = 0.08678 0.00948 0.00773 -0.02460 C2B 1 0.535675 0.899320 0.586330 11.00000 0.08609 0.06838 = 0.13752 0.04280 0.02445 -0.01514 S2B 4 0.531098 0.904123 0.548623 10.20050 0.08698 0.04436 = 0.09862 0.03494 0.01356 0.00664 H3B 2 0.585805 0.982506 0.481198 11.00000 0.13308 H2B 2 0.496795 0.897439 0.519894 11.00000 0.18881 HKLF 4 REM jb_j22_a.res in C2/c REM R1 = 0.0417 for 2548 Fo > 4sig(Fo) and 0.0453 for all 2809 data REM 225 parameters refined using 0 restraints END WGHT 0.0760 1.6093 REM Highest difference peak 0.264, deepest hole -0.344, 1-sigma level 0.062 Q1 1 0.7166 0.2795 0.8570 11.00000 0.05 0.26 Q2 1 0.6190 0.8578 0.7828 11.00000 0.05 0.25 Q3 1 0.5974 0.8365 0.6848 11.00000 0.05 0.23 Q4 1 0.5000 0.6451 0.7500 10.50000 0.05 0.21 Q5 1 0.6419 0.3183 1.0020 11.00000 0.05 0.18 REM The information below was added by Olex2. REM REM R1 = 0.0417 for 2548 Fo > 4sig(Fo) and 0.0453 for all 14473 data REM 225 parameters refined using n/a restraints REM Highest difference peak 0.26, deepest hole -0.34 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0453 REM R1_gt = 0.0417 REM wR_ref = 0.1233 REM GOOF = 1.053 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 14473 REM Reflections_gt = 2548 REM Parameters = 225 REM Hole = -0.34 REM Peak = 0.26 REM Flack = n/a ; _cod_data_source_file d4sc04157g4.cif _cod_data_source_block jb_j22 _cod_database_code 1572882 _chemical_oxdiff_formula 'C H N O S' _chemical_oxdiff_usercomment @RT _reflns_odcompleteness_completeness 99.97 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Others Fixed Sof: S1B(0.7995) S2B(0.2005) 3.a Aromatic/amide H refined with riding coordinates: C1(H1), C5(H5), C2A(H2A), C4(H4), C2(H2), C3(H3), C3A(H3A), C4A(H4A), C4B(H4B) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.879 _oxdiff_exptl_absorpt_empirical_full_min 0.641 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, y, -z+1/2' 3 'x+1/2, y+1/2, z' 4 '-x+1/2, y+1/2, -z+1/2' 5 '-x, -y, -z' 6 'x, -y, z-1/2' 7 '-x+1/2, -y+1/2, -z' 8 '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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group S1A S 0.64777(2) 0.33429(3) 0.85716(7) 0.0576(2) Uani 1 1 d . . . N1B N 0.56144(6) 0.71056(7) 0.72825(18) 0.0378(3) Uani 1 1 d . . . N1A N 0.56349(6) 0.45377(7) 0.77186(18) 0.0394(3) Uani 1 1 d . . . C8 C 0.53265(7) 0.64693(8) 0.7505(2) 0.0348(3) Uani 1 1 d . . . C7 C 0.56659(7) 0.58245(8) 0.7633(2) 0.0347(3) Uani 1 1 d . . . C6 C 0.63432(7) 0.58274(8) 0.7770(2) 0.0358(4) Uani 1 1 d . . . C9 C 0.53273(7) 0.51795(8) 0.7600(2) 0.0350(4) Uani 1 1 d . . . C10 C 0.53324(8) 0.39277(9) 0.7589(2) 0.0398(4) Uani 1 1 d . . . C11 C 0.53094(8) 0.77096(9) 0.7281(2) 0.0397(4) Uani 1 1 d . . . C1 C 0.66912(8) 0.63106(9) 0.8901(2) 0.0436(4) Uani 1 1 d . . . H1 H 0.6497 0.6629 0.9575 0.052 Uiso 1 1 calc R . . C5 C 0.66456(8) 0.53572(9) 0.6766(2) 0.0443(4) Uani 1 1 d . . . H5 H 0.6421 0.5033 0.6000 0.053 Uiso 1 1 calc R . . C1A C 0.57213(9) 0.32841(9) 0.7593(2) 0.0431(4) Uani 1 1 d . . . C2A C 0.56134(10) 0.26330(10) 0.6780(3) 0.0522(5) Uani 1 1 d . . . H2A H 0.5234 0.2499 0.6164 0.063 Uiso 1 1 calc R . . C1B C 0.56247(9) 0.83533(9) 0.6762(3) 0.0494(5) Uani 1 1 d . . . C4 C 0.72781(9) 0.53720(11) 0.6907(3) 0.0557(5) Uani 1 1 d . . . H4 H 0.7476 0.5056 0.6236 0.067 Uiso 1 1 calc R . . C2 C 0.73233(9) 0.63192(11) 0.9026(3) 0.0581(5) Uani 1 1 d . . . H2 H 0.7552 0.6643 0.9784 0.070 Uiso 1 1 calc R . . C3 C 0.76160(9) 0.58502(11) 0.8031(3) 0.0626(6) Uani 1 1 d . . . H3 H 0.8041 0.5857 0.8120 0.075 Uiso 1 1 calc R . . C3A C 0.61281(12) 0.21877(11) 0.6965(3) 0.0628(6) Uani 1 1 d . . . H3A H 0.6128 0.1728 0.6486 0.075 Uiso 1 1 calc R . . C4A C 0.66259(12) 0.24955(12) 0.7913(3) 0.0666(6) Uani 1 1 d . . . H4A H 0.7005 0.2271 0.8175 0.080 Uiso 1 1 calc R . . C4B C 0.64300(16) 0.91407(16) 0.6093(5) 0.0892(9) Uani 1 1 d . . . H4B H 0.6800 0.9369 0.6012 0.107 Uiso 1 1 calc R . . C3B C 0.5894(2) 0.94212(15) 0.5418(6) 0.1054(12) Uani 1 1 d . . . S1B S 0.63943(4) 0.83698(5) 0.70695(12) 0.0752(3) Uani 0.80 1 d P . . C2B C 0.5357(6) 0.8993(6) 0.5863(18) 0.097(4) Uani 1 1 d . . . S2B S 0.5311(8) 0.9041(7) 0.549(2) 0.077(2) Uani 0.20 1 d P . . H3B H 0.5858(18) 0.983(2) 0.481(6) 0.133(14) Uiso 1 1 d . . . H2B H 0.497(3) 0.897(3) 0.520(8) 0.19(3) Uiso 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 S1A 0.0562(3) 0.0515(3) 0.0637(3) -0.0096(2) 0.0047(2) 0.0121(2) N1B 0.0389(7) 0.0308(7) 0.0433(7) 0.0011(5) 0.0046(5) -0.0024(5) N1A 0.0433(7) 0.0307(7) 0.0446(8) 0.0020(5) 0.0076(6) 0.0028(5) C8 0.0375(9) 0.0298(8) 0.0370(8) -0.0006(6) 0.0052(6) -0.0004(6) C7 0.0365(8) 0.0321(8) 0.0352(8) 0.0005(6) 0.0044(6) 0.0002(6) C6 0.0364(8) 0.0313(8) 0.0398(8) 0.0049(6) 0.0058(6) 0.0005(6) C9 0.0381(8) 0.0301(8) 0.0368(8) 0.0001(6) 0.0050(6) 0.0014(6) C10 0.0526(10) 0.0310(8) 0.0362(8) 0.0000(6) 0.0085(7) 0.0006(7) C11 0.0436(9) 0.0302(8) 0.0442(9) 0.0002(6) 0.0030(7) -0.0010(7) C1 0.0428(9) 0.0376(9) 0.0496(10) 0.0003(7) 0.0049(7) -0.0023(7) C5 0.0451(9) 0.0395(9) 0.0494(10) 0.0019(7) 0.0108(7) 0.0030(7) C1A 0.0536(10) 0.0351(9) 0.0418(9) 0.0032(6) 0.0112(8) 0.0057(7) C2A 0.0698(12) 0.0366(9) 0.0508(11) -0.0039(7) 0.0110(9) 0.0071(8) C1B 0.0556(11) 0.0305(9) 0.0623(12) 0.0009(7) 0.0100(9) -0.0046(7) C4 0.0477(10) 0.0474(10) 0.0768(14) 0.0064(9) 0.0253(9) 0.0066(8) C2 0.0430(10) 0.0486(11) 0.0789(14) 0.0020(10) -0.0034(9) -0.0097(8) C3 0.0372(9) 0.0530(12) 0.0990(17) 0.0110(11) 0.0146(10) -0.0007(8) C3A 0.0860(15) 0.0394(10) 0.0619(12) -0.0064(9) 0.0075(11) 0.0170(10) C4A 0.0782(15) 0.0545(12) 0.0656(13) -0.0022(10) 0.0054(11) 0.0289(11) C4B 0.0885(19) 0.0701(17) 0.115(2) -0.0074(15) 0.0350(17) -0.0367(15) C3B 0.139(3) 0.0437(14) 0.142(3) 0.0247(17) 0.051(2) -0.0112(17) S1B 0.0617(5) 0.0760(5) 0.0868(6) 0.0095(4) 0.0077(4) -0.0246(4) C2B 0.086(5) 0.068(4) 0.138(9) 0.043(3) 0.024(5) -0.015(3) S2B 0.087(4) 0.044(3) 0.099(4) 0.035(3) 0.014(3) 0.007(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 0 0 1 0.12 0.19 0 0 1 0.04 0.19 0 0 -1 0.04 0.06 0 0 1 0.04 0.11 0 0 1 0.01 0.07 0 0 2 9999 233.36 0 0 2 9876.3 234.31 0 0 2 9738.13 234.37 0 0 3 0.13 0.42 0 0 3 -0.13 0.39 0 0 3 0.12 0.36 0 0 4 448.05 14.67 0 0 4 445.53 14.6 0 0 4 427.5 14.42 0 0 4 454.64 11.12 0 0 5 0.12 0.2 0 0 5 -0.05 0.17 0 0 5 0.13 0.17 0 0 5 0.08 0.2 0 0 5 -0.25 0.61 0 0 5 0.05 0.2 0 0 5 -0.15 0.26 0 0 5 0.2 0.19 0 0 6 74.66 2.57 0 0 6 75.9 2.61 0 0 6 75.85 2.54 0 0 6 82.86 2.58 0 0 6 77.52 2.5 0 0 7 0.04 0.25 0 0 7 0.1 0.29 0 0 8 28.18 1.24 0 0 9 1.2 0.31 0 -2 0 232.01 6.01 0 2 0 212.9 5.97 0 -2 0 226.91 5.83 0 -2 0 234.77 5.92 0 2 -1 296.47 8.18 0 -2 -1 311.16 7.41 0 -2 1 306.83 8.15 0 2 1 310.88 8.13 0 -2 1 314.64 8.14 0 2 1 304.44 8.14 0 2 -1 302.5 7.54 0 -2 -1 291.53 7.74 0 -2 1 313.18 8.12 0 2 1 307.04 8.11 0 -2 1 302.87 8.14 0 -2 1 315.57 8.15 0 -2 -1 299.06 7.5 0 2 2 403.46 11.39 0 2 2 413.09 11.34 0 -2 2 409.08 11.4 0 -2 2 410.37 11.35 0 -2 -2 380.06 10.51 0 -2 2 404.35 11.31 0 2 2 403.27 11.34 0 -2 2 406.6 10.63 0 -2 2 384.42 10.88 0 -2 3 55.48 3.22 0 2 3 59.92 3.34 0 -2 3 54.51 2.78 0 -2 3 55.47 3.3 0 -2 3 52.65 3.18 0 2 3 57.39 3.32 0 2 3 61.33 3.39 0 2 4 13.61 1.82 0 2 4 13.61 1.82 0 -2 4 12.01 1.78 0 -2 4 13.59 1.82 0 2 4 8.16 1.44 0 -2 4 13.39 1.79 0 2 4 12.57 0.66 0 -2 4 13.42 0.68 0 2 5 38.94 1.4 0 -2 5 38.09 1.4 0 -2 5 36.47 1.36 0 2 5 37.5 1.45 0 -2 5 37.79 1.45 0 2 5 35.94 3.51 0 -2 5 42.56 3.8 0 -2 5 35.8 1.45 0 2 5 37.27 1.47 0 2 5 36.8 1.45 0 -2 5 38.13 1.4 0 2 5 39.16 1.42 0 2 5 37.68 1.41 0 -2 5 35.89 1.35 0 -2 5 38.47 1.42 0 -2 6 18.35 1.03 0 2 6 17.67 1 0 2 6 17.97 2.83 0 2 6 17.72 1.03 0 -2 6 19.8 1.07 0 2 6 17.67 1.02 0 -2 6 18.22 0.97 0 -2 6 17.7 0.91 0 -2 6 20.45 1.03 0 2 6 21.39 1.05 0 2 6 19.12 0.98 0 -2 6 20.56 1.02 0 -2 7 9.79 0.78 0 2 7 9.72 0.77 0 2 7 11.58 0.85 0 2 7 18.95 1.1 0 -2 7 19.08 1.08 0 2 7 11.5 0.79 0 -2 7 10.85 0.78 0 -2 8 0.26 0.26 0 2 8 0.23 0.26 0 2 9 4.62 0.41 0 -2 9 4.2 0.41 0 -4 0 844.84 21.18 0 -4 0 881.29 21.39 0 4 0 854.85 21.82 0 4 0 847.95 21.56 0 -4 0 865.41 21.56 0 -4 1 1773.7 43.02 0 -4 -1 1743.01 42.28 0 4 -1 1726.45 42.25 0 -4 -1 1726.5 42.09 0 -4 1 1771.94 42.71 0 -4 -1 1753.08 42.48 0 4 -1 1760.12 43.21 0 4 1 1791.9 42.73 0 -4 1 1802.7 42.22 0 4 1 1730.6 42.18 0 4 1 1753.11 42.18 0 -4 1 1756.44 42.18 0 4 -1 1738.8 42.85 0 4 1 1796.21 42.54 0 -4 1 1777.74 42.18 0 4 1 1752.58 42.18 0 -4 2 117.95 4.37 0 -4 2 114.26 4.41 0 -4 -2 106.19 3.98 0 4 -2 116.33 4.46 0 4 2 112.15 4.3 0 4 2 111.28 4.25 0 -4 2 113.97 4.32 0 -4 2 113.27 4.26 0 4 -2 112.83 4.36 0 -4 2 120.26 4.34 0 4 2 115.77 4.31 0 -4 -3 313.33 9.59 0 -4 3 317.78 10.28 0 -4 3 326.89 10.48 0 4 3 352.54 10.63 0 4 3 330.11 10.48 0 -4 3 312.17 10.04 0 4 -3 319.37 10.3 0 -4 3 312.12 10.27 0 4 3 320.46 10.37 0 -4 4 63.99 1.97 0 -4 4 61.48 3.63 0 -4 4 58.6 4 0 4 4 66.98 4.17 0 4 -4 69.25 4.08 0 -4 4 57.99 3.86 0 4 4 58.34 3.93 0 4 5 104.79 3.21 0 -4 5 105.88 3.15 0 4 5 104.97 3.16 0 -4 5 107.61 3.17 0 4 5 106.69 3.16 0 -4 5 106.19 3.1 0 -4 5 100.54 6.2 0 4 5 107.1 6.27 0 4 -5 112.7 6.13 0 -4 5 109.14 3.09 0 4 5 107.28 3.07 0 4 5 102.84 3.12 0 4 5 111.27 3.12 0 -4 5 106.47 3.09 0 -4 5 109.96 3.13 0 4 5 102.65 3.11 0 -4 6 19.69 1.04 0 4 6 19.79 1.05 0 4 6 17.92 1.05 0 -4 6 18.5 0.97 0 4 6 19.71 0.97 0 4 6 17.11 0.95 0 4 6 18.66 1.01 0 -4 6 18.65 1.02 0 4 -6 19.98 2.79 0 4 6 19.04 1 0 -4 6 17.82 0.93 0 -4 7 7.58 0.63 0 4 7 6.7 0.59 0 -4 7 18.93 1.04 0 4 7 7.15 0.72 0 4 7 20.15 1.06 0 -4 7 7.83 0.61 0 -4 8 18.31 0.91 0 4 8 17.27 0.87 0 6 0 2.12 0.64 0 6 0 3.46 0.69 0 -6 0 2.2 0.51 0 -6 0 1.85 0.45 0 -6 0 1.41 0.44 0 6 1 111.78 4.44 0 6 -1 113.12 4.78 0 6 1 115.28 4.24 0 6 -1 105.22 4.33 0 -6 -1 106.52 4.04 0 -6 1 115.58 4.4 0 -6 1 117.4 4.62 0 -6 -1 115.08 4.12 0 -6 1 104.5 4.29 0 6 -2 11.89 1.45 0 -6 -2 13.97 1.26 0 6 -2 12.99 1.39 0 -6 2 14.69 1.5 0 -6 2 14 1.46 0 -6 -3 159.32 5.87 0 -6 3 151.75 4.14 0 6 -3 162.32 6.55 0 -6 3 150 6.32 0 -6 4 113.58 3.05 0 -6 4 109.6 3.04 0 6 4 105.62 3.1 0 -6 4 108.18 5.51 0 -6 4 107.16 3.04 0 6 -4 109.67 5.79 0 6 4 102.35 3.07 0 -6 5 -0.03 0.19 0 -6 5 -0.03 0.16 0 -6 5 0.13 0.18 0 -6 5 0.05 0.19 0 6 5 0.03 0.2 0 6 -5 0.77 0.68 0 6 5 -0.03 0.24 0 6 6 24.3 1.21 0 -6 6 26.51 1.18 0 6 6 25.67 1.18 0 6 6 26.84 1.29 0 -6 6 23.6 1.1 0 6 7 15 0.91 0 -6 7 15.85 0.87 0 6 7 16.98 1 0 -6 8 4.17 0.43 0 -8 0 74.44 3.53 0 8 0 67.51 3.56 0 8 0 69.82 3.91 0 -8 0 69.65 3.65 0 -8 1 453.73 14.12 0 -8 -1 498.85 13.88 0 -8 1 515.02 14.19 0 -8 1 496.97 14.7 0 8 -1 474.55 14.31 0 8 1 490.29 14.54 0 8 -1 483.51 14.95 0 -8 2 34.66 2.67 0 -8 -2 41.94 2.62 0 -8 2 41.47 2.99 0 -8 2 39.4 2.82 0 -8 2 43.72 1.46 0 8 -2 36.81 2.78 0 8 -2 40.18 3.1 0 -8 3 224.85 5.9 0 8 -3 218.3 8.81 0 -8 3 216.64 8.57 0 -8 3 220.38 8.73 0 -8 -3 228.72 8.11 0 -8 4 5.26 0.43 0 -8 -4 4.95 1.11 0 -8 4 3.02 1 0 8 4 4.56 0.43 0 8 -4 4.18 1.24 0 -8 4 3.68 0.38 0 8 4 3.74 0.43 0 -8 5 18.51 0.92 0 -8 5 17.97 0.92 0 -8 5 19.01 0.93 0 -8 5 14.37 2.21 0 8 5 18.1 0.97 0 8 -5 16.07 2.51 0 -8 5 18.01 0.92 0 8 5 15.57 0.93 0 -8 6 5.8 0.53 0 8 6 5.65 0.59 0 -8 6 5.63 0.51 0 -8 6 6.18 0.56 0 8 7 1.94 0.42 0 8 7 2.44 0.43 0 -8 7 0.76 0.31 0 -8 7 1.09 0.28 0 8 8 -0.51 0.4 0 -8 8 0.21 0.23 0 10 0 404.71 13.85 0 -10 0 405.54 13.28 0 -10 0 437.86 13.11 0 10 -1 643.48 19.47 0 10 1 625.52 18.81 0 -10 1 602.43 18.34 0 -10 -1 647.22 18.04 0 10 -1 614.45 18.32 0 -10 1 649.27 19 0 -10 1 619.05 18.2 0 10 -2 142.1 6.96 0 -10 -2 133.93 5.84 0 -10 2 142.22 3.79 0 10 -2 127.02 6.2 0 -10 2 135.89 6.55 0 -10 2 124.84 6.14 0 10 3 66.59 2.2 0 -10 -3 71.63 4.18 0 -10 3 67.77 2.15 0 -10 3 71.08 2.29 0 -10 3 64.22 2.09 0 10 -3 74.99 4.79 0 -10 3 69.9 4.63 0 -10 -4 10.54 1.67 0 10 4 7.71 0.63 0 -10 4 8.63 0.6 0 10 -4 8.4 1.8 0 -10 4 6.54 1.56 0 10 4 8.04 0.6 0 10 5 50.47 2 0 10 5 55.07 1.99 0 -10 5 53.5 1.92 0 10 -5 49.9 4.66 0 -10 5 53.86 1.92 0 -10 5 54.97 1.89 0 -10 6 24.39 1.15 0 -10 6 24.63 1.15 0 10 6 25.49 1.23 0 -10 6 24.38 1.15 0 -10 7 -0.08 0.27 0 -10 7 0.02 0.18 0 -10 7 -0.1 0.22 0 10 7 0.38 0.31 0 10 8 0.58 0.29 0 -10 8 1.59 0.26 0 12 0 460.86 16.18 0 -12 0 480.72 15.59 0 -12 0 466.95 11.74 0 -12 -1 2.66 0.87 0 -12 1 4.01 1.12 0 -12 1 4.49 0.4 0 12 -1 3.09 1.12 0 -12 1 2.44 0.94 0 -12 2 105.88 6.19 0 -12 2 106.43 5.95 0 12 -2 99.69 6.36 0 -12 -2 112.25 5.67 0 -12 2 93.07 5.8 0 -12 2 108.63 3.22 0 -12 2 110.01 3.31 0 12 -2 117.39 6.17 0 12 2 111.42 3.23 0 -12 3 11.04 2 0 -12 3 11.84 2.03 0 12 -3 6.09 1.6 0 -12 -3 11.86 1.81 0 -12 3 12.37 0.82 0 -12 3 12.85 0.76 0 -12 3 12.86 0.73 0 12 -3 11.96 2.08 0 12 3 11.89 0.78 0 -12 4 3.75 0.43 0 -12 4 1.97 1.02 0 12 -4 3.34 1.28 0 -12 4 3.59 0.43 0 12 4 4.78 0.55 0 -12 5 9.49 0.68 0 12 5 8.56 0.67 0 -12 5 9.01 0.67 0 12 5 8.69 0.72 0 -12 6 3.7 0.43 0 -12 6 4 0.45 0 -12 6 4.51 0.46 0 12 6 3.65 0.46 0 -12 6 3.84 0.43 0 -12 7 9.16 0.58 0 -12 7 9.95 0.58 0 -12 7 9.42 0.57 0 12 7 10.53 0.63 0 -14 0 36.96 3.39 0 14 0 39.13 3.93 0 -14 0 38.77 1.54 0 14 -1 96.92 6.7 0 -14 1 109.09 3.24 0 -14 1 107.09 6.25 0 -14 -1 109.09 6.04 0 -14 1 103.28 6.4 0 -14 -1 109.63 3.32 0 14 -2 1.61 1.11 0 -14 -2 2.95 1.08 0 -14 2 2.13 0.34 0 -14 -2 2.81 0.39 0 -14 2 2.31 1.04 0 14 -3 65.59 5.46 0 -14 -3 70.1 4.86 0 14 3 69.48 2.67 0 -14 3 71.29 2.38 0 -14 -3 67.17 2.36 0 14 3 73.15 2.44 0 -14 4 9.23 0.65 0 -14 4 9.79 0.67 0 14 4 9.92 0.79 0 14 4 10.35 0.77 0 14 4 9.23 0.82 0 -14 5 63.46 2.14 0 14 5 68.85 2.37 0 14 5 65.67 2.31 0 -14 5 65.14 2.23 0 -14 5 63.24 2.16 0 -14 6 13.8 0.75 0 -14 6 13.32 0.73 0 -14 6 13.51 0.72 0 -14 7 2.48 0.25 0 14 7 2.28 0.29 0 -16 0 339.25 8.84 0 -16 -1 767.36 19.06 0 16 1 770.91 19.39 0 -16 1 776.94 18.95 0 16 2 179.84 5.48 0 -16 -2 184.23 5.17 0 16 3 129.9 4.25 0 16 3 140.49 4 0 -16 -3 131.82 3.95 0 16 4 10.57 0.83 0 16 4 10.89 0.76 0 16 4 10.45 0.78 0 -16 5 44.3 1.61 0 -16 5 44.1 1.54 0 16 5 45.99 1.69 0 -16 5 43.51 1.52 0 -16 6 0.41 0.16 0 -16 6 0.58 0.16 0 -16 6 0.29 0.15 0 -18 0 37.57 1.57 0 -18 -1 0.89 0.32 0 18 1 1.01 0.42 0 -18 -2 1.92 0.35 0 18 2 2.7 0.52 0 -18 -3 13.82 0.8 0 18 3 13.46 0.85 0 18 3 13.17 0.93 0 -18 4 0.48 0.21 0 18 4 0.29 0.24 0 18 4 0.49 0.26 0 18 5 0.75 0.21 0 -18 5 0.88 0.19 0 -20 0 11.91 0.72 0 -20 -1 61.41 2.07 0 20 2 5.59 0.49 0 20 2 4.8 0.53 0 -20 -2 5.75 0.48 0 20 3 0.09 0.18 0 -20 -3 0.1 0.14 0 20 4 4.75 0.36 0 -22 0 0.05 0.11 0 -22 -1 6.72 0.43 -1 1 9 0.95 0.25 -1 -1 9 0.79 0.25 -1 1 8 70.71 2.38 -1 -1 8 77.44 2.44 -1 -1 7 14.92 0.96 -1 1 7 15.04 0.96 -1 -1 7 27.03 1.35 -1 1 7 28.27 1.33 -1 1 7 14.88 1 -1 1 7 14.43 0.9 -1 -1 7 13.69 0.89 -1 1 6 74.96 2.41 -1 -1 6 68.89 2.37 -1 -1 6 71.62 2.34 -1 -1 6 73.87 2.5 -1 1 6 72.57 2.48 -1 1 6 67.25 5.45 -1 -1 6 72.04 2.49 -1 1 6 73.29 2.5 -1 -1 6 70.55 2.41 -1 1 6 76.56 2.49 -1 1 6 73.9 2.45 -1 1 6 74.72 2.44 -1 -1 6 76.07 2.46 -1 1 5 31.28 1.24 -1 -1 5 33.08 1.27 -1 -1 5 31.93 1.22 -1 -1 5 32.54 1.31 -1 1 5 33.87 1.32 -1 -1 5 28.75 1.28 -1 1 5 33.02 1.31 -1 1 5 31.76 1.32 -1 -1 5 31.57 1.26 -1 -1 5 31.6 1.2 -1 -1 5 33.06 1.28 -1 1 5 32.87 1.27 -1 -1 5 32.64 1.26 -1 1 5 33.79 1.28 -1 1 5 30.31 3.19 -1 -1 5 31.47 3.27 -1 -1 4 296.02 7.53 -1 1 4 299.57 7.54 -1 1 4 312.68 10.87 -1 -1 4 305.82 10.78 -1 -1 4 292.39 10.87 -1 1 4 299.6 10.85 -1 -1 3 74.98 3.91 -1 1 3 84.5 4.11 -1 1 3 79.82 3.95 -1 -1 3 76.06 3.95 -1 -1 3 68.01 3.1 -1 -1 3 79.02 3.93 -1 1 3 82.17 3.98 -1 1 2 5154.02 125.64 -1 -1 2 5269.1 125.64 1 -1 -2 5263.98 124.72 -1 -1 2 5309.2 125.59 -1 1 2 5254.77 125.6 -1 1 2 5269.95 125.68 -1 -1 2 5200.73 125.65 -1 -1 2 5311.13 125.62 -1 1 2 5241.24 125.55 -1 -1 2 5321.4 124.86 -1 -1 2 5224.44 124.53 -1 1 2 5316.67 124.33 -1 -1 1 33.17 1.37 -1 1 1 34.8 1.02 -1 -1 1 34.13 1.52 1 -1 -1 31.1 1.33 -1 1 1 34.1 1.51 1 1 -1 34.82 1.38 1 -1 -1 34.02 1.26 -1 1 1 35.18 1.55 -1 -1 1 34.25 1.11 -1 -1 1 35.25 1.55 -1 -1 1 37.11 1.54 1 -1 -1 35.66 1.21 -1 -1 1 33.93 1.51 -1 1 1 34.93 1.52 1 -1 0 952.59 22.2 -1 1 0 950.78 22.32 1 -1 0 952.88 22.35 -1 -1 0 928.75 22.28 1 1 0 912.57 22.22 1 1 0 938.73 22.42 1 -1 0 945.08 22.48 -1 -1 0 890.92 22.37 -1 1 0 961.29 22.38 1 -1 0 923.64 22.23 1 1 1 607.07 14.93 1 -1 1 600.39 14.91 1 -1 1 601.36 14.89 1 1 1 583.92 14.86 -1 1 -1 564.7 14.32 1 1 1 594.29 14.88 1 -1 1 583.88 14.87 1 1 1 602.67 14.44 1 -1 1 594.86 14.49 1 -1 1 576.66 14.67 1 -1 2 400.55 11.31 1 1 2 388.68 11.31 1 1 2 396.35 10.43 1 -1 2 377.41 10.68 1 1 2 411.93 11.42 1 -1 2 415.4 11.41 1 -1 2 407.34 11.39 1 1 2 403.39 11.37 1 -1 3 518.05 15.36 1 1 3 541.7 15.48 1 -1 3 512.42 14.33 1 1 3 537.37 15.51 1 -1 3 536.02 15.49 1 1 3 505.87 15.41 1 -1 3 558.44 15.59 1 -1 4 169.8 7.62 1 1 4 179.19 7.78 1 -1 4 193.23 7.99 1 1 4 184.02 7.87 1 -1 4 172.84 7.67 1 1 4 168.54 7.62 1 1 4 186.25 4.89 1 -1 4 190.63 4.9 1 1 5 300.78 7.69 1 -1 5 301.03 7.69 1 -1 5 299.1 7.58 1 1 5 260.25 11.5 1 -1 5 294.37 11.95 1 1 5 306.55 7.61 1 -1 5 308.2 7.62 1 -1 5 277.7 11.66 1 1 5 278.52 11.71 1 -1 5 287.41 7.61 1 1 5 286.95 7.67 1 1 5 281.91 7.71 1 -1 5 285.47 7.71 1 1 5 306.33 7.67 1 1 5 301.5 7.64 1 -1 5 311.69 7.67 1 1 6 55.91 5 1 -1 6 56.57 5.04 1 1 6 60.67 2.15 1 1 6 56.75 2.17 1 -1 6 56.96 2.16 1 -1 6 59.72 2.1 1 1 6 60.91 2.18 1 -1 6 60.94 2.19 1 -1 6 62.62 2.1 1 1 6 63 2.11 1 -1 7 3.81 0.54 1 -1 7 5.82 0.68 1 1 7 2.22 0.47 1 1 7 6.28 0.68 1 1 7 1.81 0.38 1 -1 7 2 0.4 1 1 8 11.03 0.72 1 -1 8 11.68 0.74 -1 -3 8 14.53 0.84 -1 3 8 14.91 0.82 -1 -3 7 -0.08 0.24 -1 3 7 0.12 0.25 -1 -3 7 -0.1 0.32 -1 3 7 -0.22 0.29 -1 -3 7 0.03 0.21 -1 3 7 17 1.05 -1 -3 7 12.42 0.95 -1 3 7 0.97 0.42 -1 -3 6 2.73 0.46 -1 3 6 2.96 0.51 -1 3 6 0.92 0.33 -1 3 6 0.91 0.29 -1 -3 6 0.82 0.3 -1 -3 6 1.03 0.3 -1 3 6 1.33 0.31 -1 3 6 0.95 0.28 -1 -3 6 1.09 0.29 -1 -3 6 1.61 0.99 -1 3 6 0.63 0.77 1 3 -6 0.54 0.72 -1 -3 6 0.77 0.28 -1 3 6 1.03 0.29 -1 -3 6 0.98 0.27 -1 3 5 3.58 0.39 -1 -3 5 3.87 0.39 -1 3 5 3.7 0.38 -1 -3 5 3.68 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18.99 0.84 21 7 3 20.06 0.84 21 -7 3 20.45 0.85 -21 9 5 7.52 0.49 -21 -9 5 7.79 0.47 -21 9 4 2.7 0.37 -21 9 4 2.73 0.35 -21 -9 4 2.91 0.34 -21 9 3 2.03 0.34 -21 -9 3 2.07 0.34 -21 -9 3 1.71 0.29 -21 9 2 3.32 0.43 -21 -9 2 3.61 0.46 -21 -9 1 0.54 0.28 21 9 0 0.74 0.24 -21 -9 0 0.97 0.3 21 9 1 2.59 0.33 21 9 1 2.43 0.32 21 9 2 31.35 1.19 21 9 2 31.08 1.16 21 -9 2 32.32 1.19 21 9 3 0.02 0.12 21 9 3 0.11 0.14 21 -9 3 0.09 0.12 -21 11 4 8.28 0.52 -21 11 3 0.53 0.21 -21 -11 3 0.24 0.17 -21 11 2 0.81 0.25 -21 -11 2 0.89 0.25 21 11 -1 0.23 0.17 -21 11 1 0.06 0.19 -21 -11 1 0.09 0.2 21 11 0 0.12 0.16 -21 -11 0 0.03 0.18 21 11 1 3.34 0.32 21 11 1 2.86 0.29 21 11 2 7.18 0.43 21 11 2 7.26 0.42 21 -11 2 7.67 0.44 -21 13 2 -0.02 0.15 -21 -13 2 0.1 0.15 -21 13 1 0.06 0.15 -21 -13 1 0.04 0.16 -21 13 0 0.06 0.14 -22 0 6 16.81 0.77 -22 0 6 17.19 0.82 -22 0 6 18.45 0.84 22 0 -5 0.27 0.2 -22 0 5 -0.11 0.22 -22 0 5 0.1 0.23 -22 0 5 -0.03 0.26 -22 0 4 25.23 1.3 22 0 -4 26.28 1.14 -22 0 4 24.53 1.24 22 0 -3 -0.12 0.23 -22 0 3 -0.13 0.26 -22 0 3 -0.08 0.27 -22 0 3 0.07 0.24 -22 0 2 4.56 0.59 22 0 -2 4.09 0.45 -22 0 1 23.19 1.19 22 0 -1 0.13 0.22 22 0 0 6.34 0.57 22 0 0 6.04 0.55 22 0 1 0.5 0.28 22 0 1 0.14 0.25 22 0 1 0.23 0.22 22 0 2 17.59 0.9 22 0 2 18.28 0.96 22 0 2 16.74 0.86 22 0 3 0.3 0.21 22 0 3 -0.08 0.18 -22 2 6 2 0.29 -22 -2 6 2.01 0.29 -22 -2 6 1.63 0.26 -22 -2 6 2.15 0.25 -22 2 6 1.62 0.27 -22 2 6 2.4 0.29 22 2 -5 0.3 0.19 22 -2 -5 0.35 0.2 -22 2 5 0.11 0.2 -22 -2 5 0.76 0.26 -22 2 5 0.21 0.24 -22 -2 5 1.04 0.31 -22 -2 5 0.59 0.24 -22 -2 5 0.36 0.23 -22 2 5 0.19 0.23 -22 -2 4 2.23 0.39 -22 -2 4 1.85 0.36 -22 2 4 1.82 0.39 22 2 -4 1.93 0.32 22 -2 -4 2.13 0.32 -22 2 4 2.38 0.42 -22 -2 4 2.31 0.4 -22 -2 3 9.71 0.74 -22 -2 3 11.03 0.8 -22 2 3 11.93 0.84 -22 2 3 11.38 0.84 -22 -2 3 13.65 0.9 22 2 -3 12.97 0.75 22 -2 -3 11.69 0.73 -22 -2 2 0.81 0.32 22 2 -2 0.74 0.25 22 -2 -2 0.65 0.25 -22 2 2 1.4 0.41 -22 -2 2 1.56 0.42 -22 -2 1 15.7 1.04 -22 2 1 29.07 1.35 -22 -2 1 26.82 1.29 22 2 -1 15.86 0.92 22 -2 -1 17.29 0.95 22 2 0 2.75 0.38 22 -2 0 3.33 0.42 -22 -2 0 2.53 0.46 22 2 0 3.21 0.41 22 -2 0 3.19 0.42 22 2 1 4.22 0.47 22 -2 1 5.54 0.53 22 -2 1 4.44 0.45 -22 -2 -1 4.33 0.54 22 2 1 3.55 0.43 22 -2 1 3.96 0.46 22 2 2 2.14 0.35 22 -2 2 2.32 0.36 22 2 2 1.73 0.31 22 -2 2 2.21 0.34 22 -2 2 1.88 0.31 22 2 3 1.38 0.25 22 -2 3 1.56 0.27 22 -2 3 1.2 0.24 -22 4 5 2.43 0.36 -22 4 5 2.42 0.35 -22 -4 5 2.84 0.36 -22 4 5 2.3 0.34 -22 -4 5 2.56 0.35 22 4 -4 -0.07 0.2 -22 4 4 0.04 0.21 -22 4 4 0.23 0.24 -22 -4 4 0.16 0.24 -22 4 3 13.48 0.89 -22 -4 3 15.69 0.92 22 4 -3 15.06 0.8 22 -4 -3 14.43 0.79 -22 -4 3 12.94 0.81 -22 4 3 13.71 0.86 -22 -4 3 13.29 0.85 -22 -4 2 13.19 0.88 -22 4 2 13.17 0.9 -22 -4 2 13.75 0.9 22 4 -2 13.84 0.79 22 -4 -2 13.73 0.78 -22 -4 1 13.82 0.95 -22 4 1 20.26 1.1 -22 -4 1 18.92 1.04 22 4 -1 14.07 0.81 22 -4 -1 14 0.82 22 4 0 14.73 0.83 22 -4 0 15.92 0.88 -22 -4 0 13.18 0.96 -22 4 0 37.58 1.47 -22 -4 0 35.41 1.36 22 4 0 14.78 0.86 22 -4 0 15.08 0.88 22 4 1 1.35 0.28 22 -4 1 1.91 0.34 22 4 1 1.77 0.31 -22 -4 -1 1.31 0.34 22 -4 1 1.5 0.29 22 4 1 1.49 0.3 22 -4 1 2.02 0.34 22 -4 2 2.48 0.33 22 4 2 2.66 0.33 22 -4 2 1.69 0.3 22 4 2 2.17 0.31 22 4 2 1.84 0.3 22 -4 3 0.12 0.15 22 -4 3 -0.08 0.16 -22 -6 5 0.02 0.17 -22 -6 4 5.64 0.51 -22 6 4 5.35 0.53 -22 -6 3 5.47 0.52 -22 -6 2 25.04 1.22 -22 -6 2 23.96 1.14 -22 -6 1 1.12 0.34 22 6 0 3.59 0.39 -22 -6 0 4.82 0.54 22 6 1 0.18 0.2 -22 -6 -1 0.1 0.22 22 -6 1 0.03 0.18 22 6 2 3 0.33 22 6 2 2.36 0.3 22 -6 2 2.62 0.33 22 6 3 1.76 0.24 22 6 3 2.1 0.24 22 -6 3 1.8 0.23 -22 -8 5 7.98 0.47 -22 -8 4 2.06 0.29 -22 -8 3 0.23 0.2 -22 -8 3 0.23 0.2 -22 -8 2 1.48 0.34 -22 -8 2 1.57 0.29 -22 -8 1 0.14 0.23 22 8 0 0.15 0.18 -22 -8 0 0.3 0.21 22 8 1 1.02 0.24 22 8 1 1.33 0.27 22 -8 1 1.14 0.24 22 8 2 1.52 0.24 22 8 2 1.75 0.25 22 -8 2 1.69 0.25 -22 10 4 8.17 0.49 -22 10 3 0.58 0.2 -22 -10 3 0.64 0.2 -22 10 2 4.89 0.45 -22 -10 2 5.48 0.48 22 10 -1 4.12 0.36 -22 10 1 3.42 0.38 -22 -10 1 3.47 0.41 22 10 0 0.24 0.16 22 10 0 0.42 0.17 -22 -10 0 0.27 0.18 22 10 1 0.76 0.19 22 10 1 0.58 0.19 22 -10 1 0.8 0.19 -22 12 2 5.27 0.4 -22 -12 2 5.44 0.41 22 12 -1 0.09 0.11 -22 12 1 -0.02 0.15 -22 -12 1 0.02 0.14 -22 12 0 1.61 0.24 -23 1 5 4.25 0.43 -23 -1 5 4.27 0.44 -23 -1 5 4.23 0.37 -23 -1 5 4.96 0.44 -23 1 5 5.08 0.46 23 1 -4 0.37 0.21 23 -1 -4 0.47 0.21 -23 1 4 0.34 0.23 -23 -1 4 0.66 0.27 -23 -1 4 0.35 0.24 -23 1 4 0.13 0.23 -23 -1 4 0.46 0.24 -23 1 3 14.46 0.91 -23 -1 3 13.64 0.88 23 1 -3 12.59 0.75 23 -1 -3 12.33 0.74 -23 -1 3 13.11 0.84 -23 1 3 13.09 0.85 -23 -1 3 13.49 0.81 23 1 -2 0.81 0.26 23 -1 -2 0.61 0.24 -23 -1 2 1.32 0.37 -23 -1 2 1 0.3 -23 1 1 9.9 0.81 -23 -1 1 9.01 0.75 23 1 -1 2.43 0.37 23 -1 -1 2.84 0.39 -23 -1 1 3.35 0.48 23 1 0 3.45 0.42 23 -1 0 4.28 0.46 23 1 0 4.03 0.45 23 -1 0 3.61 0.43 -23 -1 0 3.28 0.51 23 1 1 13.42 0.76 23 -1 1 13.51 0.76 23 1 1 13.85 0.8 23 -1 1 13.94 0.81 -23 -1 -1 13.57 0.89 23 -1 1 12.53 0.72 23 1 2 6.2 0.48 23 -1 2 6.66 0.5 23 1 2 6.21 0.5 23 -1 2 6.21 0.51 23 -1 2 6.12 0.48 23 1 3 0.85 0.19 23 -1 3 0.76 0.19 -23 3 5 0.02 0.19 -23 -3 5 -0.05 0.2 -23 -3 5 0.07 0.17 -23 -3 5 0.14 0.17 -23 3 5 -0.14 0.19 -23 -3 4 10.94 0.7 -23 -3 4 9.81 0.66 -23 3 4 11.79 0.74 -23 3 4 10.91 0.74 -23 -3 4 10.68 0.71 23 3 -4 11.45 0.64 23 -3 -4 11.29 0.63 -23 -3 3 0.86 0.28 -23 -3 3 0.96 0.3 -23 3 3 0.89 0.29 23 3 -3 1.37 0.27 23 -3 -3 1.09 0.26 -23 3 3 1.14 0.31 -23 -3 3 0.91 0.28 -23 -3 2 4.08 0.49 -23 3 2 4.53 0.54 -23 -3 2 4.56 0.53 23 3 -2 4.05 0.42 23 -3 -2 5.25 0.47 -23 -3 1 11.45 0.83 -23 3 1 16.25 0.94 -23 -3 1 15.94 0.92 23 3 -1 12.5 0.74 23 -3 -1 12.08 0.74 23 3 0 8.92 0.64 23 -3 0 8.74 0.64 -23 3 0 29.47 1.22 -23 -3 0 26.85 1.16 -23 -3 0 7.58 0.69 23 3 0 8.94 0.61 23 -3 0 8.29 0.61 23 3 1 4.39 0.44 23 -3 1 5.38 0.48 23 -3 1 4.77 0.43 -23 -3 -1 4.56 0.51 23 3 1 4.94 0.44 23 -3 1 4.74 0.44 23 3 2 10.12 0.63 23 -3 2 11.02 0.66 23 -3 2 10.23 0.6 23 3 2 11.04 0.61 23 -3 2 12.13 0.64 23 3 3 2.78 0.27 23 -3 3 3.17 0.29 -23 -5 5 5.76 0.42 -23 5 4 0.03 0.18 -23 -5 4 0.21 0.2 -23 -5 3 26.56 1.17 -23 -5 2 0.03 0.22 -23 -5 2 0.03 0.21 -23 5 2 0.18 0.21 -23 -5 1 0.9 0.32 23 5 0 7.41 0.52 -23 -5 0 7.83 0.65 23 5 1 7.7 0.51 -23 -5 -1 7.92 0.6 23 -5 1 7.26 0.51 23 5 1 6.37 0.48 23 -5 2 4.56 0.38 23 5 2 4.83 0.38 -23 -7 4 6.73 0.48 -23 -7 3 12.8 0.71 -23 -7 2 1.19 0.29 -23 -7 2 0.9 0.24 -23 -7 1 0.49 0.26 -23 -7 1 0.43 0.21 23 7 0 3.11 0.34 -23 -7 0 2.94 0.41 23 7 1 18.96 0.83 23 -7 1 18.83 0.83 23 7 1 19.32 0.83 23 7 2 2.54 0.26 23 -7 2 2.45 0.26 23 7 2 2.76 0.28 -23 -9 3 1.55 0.25 -23 -9 2 7.6 0.54 23 9 -1 6.96 0.46 -23 -9 1 7.8 0.57 23 9 0 11.65 0.6 -23 -9 0 12.13 0.69 23 9 0 11.86 0.59 23 9 1 2.03 0.25 23 -9 1 2.26 0.25 23 9 1 2.29 0.26 -23 -11 2 13.67 0.66 23 11 -1 2.52 0.25 -23 -11 1 2.92 0.31 -23 11 1 2.92 0.31 -24 0 5 -0.02 0.15 -24 0 5 0.37 0.22 -24 0 4 0.3 0.22 24 0 -3 -0.07 0.19 -24 0 3 -0.11 0.21 -24 0 3 -0.03 0.22 -24 0 2 34.13 1.4 -24 0 2 36.77 1.55 24 0 -2 36.39 1.38 24 0 -1 0.11 0.21 -24 0 1 0.04 0.23 24 0 -1 0.34 0.18 24 0 0 73.32 2.25 -24 0 0 67.62 2.42 24 0 0 72.18 2.31 -24 0 0 71.86 2.42 24 0 1 0.02 0.18 24 0 1 0.21 0.16 24 0 2 11.17 0.6 -24 -2 5 0.4 0.2 -24 2 5 0.51 0.18 -24 -2 4 0.19 0.18 -24 -2 4 0.51 0.21 -24 2 4 0.42 0.21 -24 -2 3 5.14 0.48 -24 2 3 5.49 0.52 -24 -2 3 4.82 0.48 24 2 -3 4.49 0.41 24 -2 -3 5.78 0.45 -24 -2 3 4.2 0.45 -24 2 3 5.89 0.52 -24 -2 2 4.44 0.47 -24 -2 2 4.34 0.45 -24 2 2 3.85 0.46 -24 -2 2 3.26 0.43 24 2 -2 4.16 0.4 24 -2 -2 4.15 0.4 24 -2 -1 21.04 0.94 24 2 -1 20.5 0.92 -24 -2 1 17.76 1.01 -24 2 1 17.45 1 -24 2 1 18.03 1.01 -24 -2 1 20.52 1.05 24 2 -1 19.79 0.93 24 -2 -1 19.09 0.93 24 2 0 8.92 0.59 24 -2 0 10.41 0.63 -24 -2 0 8.89 0.71 24 2 0 8.78 0.61 24 -2 0 9.5 0.64 -24 2 0 20.61 0.99 -24 -2 0 18.97 0.93 24 2 1 4.18 0.38 24 -2 1 4.24 0.39 -24 -2 -1 3.89 0.46 24 -2 1 3.73 0.36 24 2 1 3.82 0.4 24 -2 1 4.32 0.42 24 2 2 0.02 0.14 24 -2 2 0.06 0.14 -24 2 -2 0.07 0.16 -24 -4 4 0.55 0.21 -24 4 4 0.32 0.18 -24 -4 3 0.34 0.21 -24 4 3 0.53 0.23 -24 -4 2 0.55 0.26 -24 -4 2 0.61 0.25 24 4 -2 0.63 0.19 -24 4 2 0.58 0.24 -24 4 2 0.62 0.24 24 4 -1 14.37 0.71 24 -4 -1 12.84 0.69 -24 -4 1 13.07 0.82 -24 4 1 12.09 0.78 24 4 -1 13.02 0.71 24 -4 0 1.96 0.29 -24 -4 0 2.27 0.39 24 -4 1 6.34 0.44 -24 -4 -1 5.95 0.5 24 -4 1 5.84 0.42 24 4 1 5.87 0.42 24 -4 2 0.43 0.15 24 -4 2 0.47 0.16 -24 -6 4 0.18 0.14 -24 -6 3 1.1 0.24 -24 -6 2 14.25 0.79 -24 -6 2 14.64 0.76 24 6 -1 0.12 0.16 -24 -6 1 0.36 0.23 -24 -6 1 0.12 0.17 24 6 0 11.51 0.61 -24 -6 0 11.75 0.72 24 6 1 0.24 0.15 24 -6 1 0.09 0.12 24 6 1 0.21 0.15 -24 -8 3 12.44 0.61 -24 -8 2 10.32 0.62 -24 -8 2 10.2 0.56 24 8 -1 54.61 1.71 -24 -8 1 57.56 1.88 24 8 0 28.29 1.01 24 8 0 26.6 0.99 -24 -8 0 27.64 1.1 -25 1 4 1.89 0.29 -25 -1 4 2.23 0.3 -25 -1 4 1.79 0.27 -25 1 4 1.81 0.27 -25 -1 3 1.09 0.23 -25 -1 3 0.82 0.23 -25 1 3 1.12 0.27 -25 -1 2 6.42 0.49 -25 1 2 6.68 0.55 -25 -1 2 5.79 0.5 25 1 -2 6 0.45 25 -1 -2 5.98 0.46 -25 -1 2 5.15 0.46 -25 1 2 6.44 0.52 25 1 -1 1.44 0.26 25 -1 -1 1.76 0.27 -25 -1 1 1.59 0.31 -25 1 1 1.16 0.31 25 1 -1 1.53 0.26 25 -1 -1 1.42 0.26 -25 1 1 1.73 0.35 -25 -1 1 1.21 0.33 25 1 0 0.04 0.15 25 -1 0 0.02 0.15 -25 -1 0 0.03 0.2 -25 1 0 0.24 0.22 25 1 1 19.76 0.82 25 -1 1 19.55 0.82 -25 -1 -1 20.7 0.95 -25 1 -1 19.42 0.94 -25 3 4 0.18 0.16 -25 -3 3 0.2 0.17 -25 3 3 0.02 0.17 -25 -3 3 0.07 0.17 -25 -3 2 1.49 0.27 -25 3 2 1.21 0.26 25 3 -2 1.66 0.25 25 -3 -2 1.17 0.23 -25 -3 2 1.5 0.28 -25 -3 2 1.31 0.26 25 3 -1 0.34 0.17 25 -3 -1 0.17 0.17 -25 -3 1 0.2 0.21 -25 3 1 0.17 0.19 25 -3 0 2.07 0.26 25 3 0 2.38 0.28 -25 -3 0 1.87 0.32 -25 3 0 2.09 0.34 25 3 1 1.32 0.2 25 -3 1 1.24 0.2 25 -3 1 1.31 0.2 -25 -3 -1 1.21 0.25 -25 3 -1 0.86 0.24 -25 -5 3 0.1 0.15 -25 -5 2 0.02 0.16 -25 -5 2 -0.02 0.16 25 5 -1 -0.03 0.14 -25 -5 1 -0.05 0.16 -25 -5 1 0.13 0.18 25 5 0 0.32 0.16 -25 -5 0 0.37 0.17 -25 -7 2 19.96 0.85 -25 -7 2 18.78 0.79 25 7 -2 20.22 0.77 -25 -7 1 5.55 0.43 -25 -7 1 5.09 0.37 25 7 -1 4.82 0.34 -26 0 3 0.08 0.14 26 0 -2 1.24 0.21 -26 0 2 0.86 0.22 -26 0 1 -0.07 0.15 -26 0 1 0.1 0.15 26 0 -1 0.13 0.15 -26 0 0 0.82 0.23 26 0 0 0.94 0.19 -26 -2 2 0.04 0.14 26 2 -2 0.12 0.14 26 -2 -2 0.17 0.14 -26 -2 2 0.04 0.14 -26 2 2 0.32 0.17 -26 -2 1 0.26 0.17 -26 2 1 0.05 0.14 -26 -2 1 0.02 0.14 26 2 -1 0.02 0.13 26 -2 -1 0.3 0.15 -26 -2 1 0.06 0.14 -26 -2 0 0.51 0.19 -26 2 0 0.33 0.17 26 2 0 0.53 0.16 26 -2 0 0.47 0.15 -26 -4 2 0.5 0.17 -26 -4 1 1.02 0.22 -26 -4 1 0.85 0.19 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 C4A S1A C1A 91.70(10) . . ? C11 N1B C8 119.67(14) . . ? C10 N1A C9 120.47(15) . . ? N1B C8 C8 118.89(9) . 2_656 ? N1B C8 C7 119.59(14) . . ? C7 C8 C8 121.42(9) . 2_656 ? C8 C7 C6 121.41(14) . . ? C8 C7 C9 116.59(14) . . ? C9 C7 C6 121.99(13) . . ? C1 C6 C7 120.10(15) . . ? C1 C6 C5 118.64(16) . . ? C5 C6 C7 121.26(15) . . ? N1A C9 C7 118.94(14) . . ? N1A C9 C9 119.33(9) . 2_656 ? C7 C9 C9 121.70(9) . 2_656 ? N1A C10 C10 120.14(10) . 2_656 ? N1A C10 C1A 114.38(15) . . ? C10 C10 C1A 125.46(10) 2_656 . ? N1B C11 C11 120.00(10) . 2_656 ? N1B C11 C1B 115.81(15) . . ? C11 C11 C1B 124.16(10) 2_656 . ? C6 C1 H1 119.8 . . ? C2 C1 C6 120.38(18) . . ? C2 C1 H1 119.8 . . ? C6 C5 H5 119.9 . . ? C4 C5 C6 120.30(18) . . ? C4 C5 H5 119.9 . . ? C10 C1A S1A 118.33(13) . . ? C2A C1A S1A 110.12(14) . . ? C2A C1A C10 131.18(18) . . ? C1A C2A H2A 123.3 . . ? C1A C2A C3A 113.4(2) . . ? C3A C2A H2A 123.3 . . ? C11 C1B S1B 119.17(14) . . ? C11 C1B S2B 127.0(6) . . ? S1B C1B S2B 112.6(6) . . ? C2B C1B C11 128.2(6) . . ? C2B C1B S1B 112.4(6) . . ? C2B C1B S2B 6.9(11) . . ? C5 C4 H4 119.8 . . ? C3 C4 C5 120.47(19) . . ? C3 C4 H4 119.8 . . ? C1 C2 H2 119.8 . . ? C3 C2 C1 120.35(19) . . ? C3 C2 H2 119.8 . . ? C4 C3 C2 119.86(18) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C2A C3A H3A 123.6 . . ? C4A C3A C2A 112.76(19) . . ? C4A C3A H3A 123.6 . . ? S1A C4A H4A 124.0 . . ? C3A C4A S1A 112.00(17) . . ? C3A C4A H4A 124.0 . . ? C3B C4B H4B 122.4 . . ? C3B C4B S1B 115.1(2) . . ? S1B C4B H4B 122.4 . . ? C4B C3B C2B 113.0(5) . . ? C4B C3B S2B 122.0(6) . . ? C4B C3B H3B 123(3) . . ? C2B C3B H3B 124(3) . . ? S2B C3B C2B 11.6(11) . . ? S2B C3B H3B 115(3) . . ? C4B S1B C1B 94.01(15) . . ? C1B C2B C3B 105.1(8) . . ? C1B C2B H2B 120(4) . . ? C3B C2B H2B 126(4) . . ? C1B S2B H2B 110(4) . . ? C3B S2B C1B 95.7(10) . . ? C3B S2B H2B 154(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 S1A C1A 1.726(2) . ? S1A C4A 1.701(2) . ? N1B C8 1.366(2) . ? N1B C11 1.310(2) . ? N1A C9 1.370(2) . ? N1A C10 1.313(2) . ? C8 C8 1.440(3) 2_656 ? C8 C7 1.410(2) . ? C7 C6 1.483(2) . ? C7 C9 1.412(2) . ? C6 C1 1.394(2) . ? C6 C5 1.397(2) . ? C9 C9 1.429(3) 2_656 ? C10 C10 1.453(3) 2_656 ? C10 C1A 1.473(2) . ? C11 C11 1.454(3) 2_656 ? C11 C1B 1.469(2) . ? C1 H1 0.9300 . ? C1 C2 1.384(3) . ? C5 H5 0.9300 . ? C5 C4 1.384(3) . ? C1A C2A 1.365(3) . ? C2A H2A 0.9300 . ? C2A C3A 1.395(3) . ? C1B S1B 1.679(2) . ? C1B C2B 1.454(11) . ? C1B S2B 1.692(15) . ? C4 H4 0.9300 . ? C4 C3 1.375(3) . ? C2 H2 0.9300 . ? C2 C3 1.379(3) . ? C3 H3 0.9300 . ? C3A H3A 0.9300 . ? C3A C4A 1.349(4) . ? C4A H4A 0.9300 . ? C4B H4B 0.9300 . ? C4B C3B 1.324(5) . ? C4B S1B 1.624(3) . ? C3B C2B 1.509(13) . ? C3B S2B 1.476(19) . ? C3B H3B 0.88(4) . ? C2B H2B 0.93(6) . ? S2B H2B 0.77(6) . ? 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 S1A C1A C2A C3A 0.8(2) . . . . ? N1B C8 C7 C6 8.2(2) . . . . ? N1B C8 C7 C9 -170.99(14) . . . . ? N1B C11 C1B S1B -26.2(2) . . . . ? N1B C11 C1B C2B 148.9(7) . . . . ? N1B C11 C1B S2B 140.3(7) . . . . ? N1A C10 C1A S1A 24.23(19) . . . . ? N1A C10 C1A C2A -147.98(19) . . . . ? C8 N1B C11 C11 7.2(3) . . . 2_656 ? C8 N1B C11 C1B -170.91(15) . . . . ? C8 C8 C7 C6 -175.69(17) 2_656 . . . ? C8 C8 C7 C9 5.2(3) 2_656 . . . ? C8 C7 C6 C1 44.2(2) . . . . ? C8 C7 C6 C5 -135.13(17) . . . . ? C8 C7 C9 N1A 179.93(14) . . . . ? C8 C7 C9 C9 1.6(3) . . . 2_656 ? C7 C6 C1 C2 -179.58(16) . . . . ? C7 C6 C5 C4 179.62(15) . . . . ? C6 C7 C9 N1A 0.8(2) . . . . ? C6 C7 C9 C9 -177.56(17) . . . 2_656 ? C6 C1 C2 C3 0.1(3) . . . . ? C6 C5 C4 C3 -0.2(3) . . . . ? C9 N1A C10 C10 -3.3(3) . . . 2_656 ? C9 N1A C10 C1A 175.20(14) . . . . ? C9 C7 C6 C1 -136.73(16) . . . . ? C9 C7 C6 C5 44.0(2) . . . . ? C10 N1A C9 C7 -176.04(14) . . . . ? C10 N1A C9 C9 2.3(3) . . . 2_656 ? C10 C10 C1A S1A -157.40(18) 2_656 . . . ? C10 C10 C1A C2A 30.4(3) 2_656 . . . ? C10 C1A C2A C3A 173.53(19) . . . . ? C11 N1B C8 C8 8.3(3) . . . 2_656 ? C11 N1B C8 C7 -175.50(15) . . . . ? C11 C11 C1B S1B 155.82(19) 2_656 . . . ? C11 C11 C1B C2B -29.1(8) 2_656 . . . ? C11 C11 C1B S2B -37.7(7) 2_656 . . . ? C11 C1B S1B C4B 174.72(18) . . . . ? C11 C1B C2B C3B -171.4(4) . . . . ? C11 C1B S2B C3B -174.9(3) . . . . ? C1 C6 C5 C4 0.3(3) . . . . ? C1 C2 C3 C4 0.1(3) . . . . ? C5 C6 C1 C2 -0.3(3) . . . . ? C5 C4 C3 C2 0.0(3) . . . . ? C1A S1A C4A C3A 1.17(19) . . . . ? C1A C2A C3A C4A 0.0(3) . . . . ? C2A C3A C4A S1A -0.9(3) . . . . ? C4A S1A C1A C10 -174.89(15) . . . . ? C4A S1A C1A C2A -1.12(16) . . . . ? C4B C3B C2B C1B -6.0(10) . . . . ? C4B C3B S2B C1B 6.3(10) . . . . ? C3B C4B S1B C1B -2.7(3) . . . . ? S1B C1B C2B C3B 4.0(9) . . . . ? S1B C1B S2B C3B -7.6(9) . . . . ? S1B C4B C3B C2B 5.7(7) . . . . ? S1B C4B C3B S2B -2.6(9) . . . . ? C2B C1B S1B C4B -1.1(6) . . . . ? C2B C1B S2B C3B 83(9) . . . . ? C2B C3B S2B C1B -35(4) . . . . ? S2B C1B S1B C4B 6.4(6) . . . . ? S2B C1B C2B C3B -89(10) . . . . ? S2B C3B C2B C1B 137(5) . . . . ?