#------------------------------------------------------------------------------ #$Date: 2021-11-07 00:55:54 +0200 (Sun, 07 Nov 2021) $ #$Revision: 270520 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/92/7129205.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_7129205 loop_ _publ_author_name 'Yuan, Jun' 'Lv, Wanqian' 'Li, Anquan' 'Zhu, Kelong' _publ_section_title ; A Self-assembled M2L2 Truncated Square and its Application as a Container for Fullerenes ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/D1CC05581J _journal_year 2021 _chemical_formula_moiety '2(C17 H14 N S2)' _chemical_formula_sum 'C34 H28 N2 S4' _chemical_formula_weight 592.82 _chemical_name_systematic 4,4'-(4,11-dipropylbenzo[5,6][1,4]dithiino[2,3-b]thianthrene-2,9-diyl)dipyridine _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2021-10-01 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-10-01 deposited with the CCDC. 2021-11-05 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 94.3680(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.02800(10) _cell_length_b 10.8723(2) _cell_length_c 37.5335(5) _cell_measurement_reflns_used 7491 _cell_measurement_temperature 223.00(10) _cell_measurement_theta_max 75.9930 _cell_measurement_theta_min 4.7060 _cell_volume 3266.51(8) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS-1997 (Sheldrick, 2008)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 223.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2913 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.976 _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 -66.00 33.00 1.00 7.50 -- -41.14 38.00 60.00 99 2 \w -35.00 71.00 1.00 7.50 -- 41.14 -77.00-150.00 106 3 \w 79.00 175.00 1.00 40.00 -- 112.00 77.00 -90.00 96 4 \w 45.00 145.00 1.00 40.00 -- 112.00 -77.00-180.00 100 5 \w 122.00 178.00 1.00 40.00 -- 112.00 111.00 90.00 56 6 \w 74.00 139.00 1.00 40.00 -- 112.00 -30.00 120.00 65 7 \w 88.00 152.00 1.00 40.00 -- 112.00 30.00 150.00 64 8 \w 126.00 151.00 1.00 40.00 -- 112.00 178.00-180.00 25 9 \w 37.00 110.00 1.00 40.00 -- 112.00-107.00-165.00 73 10 \w 57.00 115.00 1.00 40.00 -- 112.00 178.00-180.00 58 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0168549000 _diffrn_orient_matrix_UB_12 0.0621168000 _diffrn_orient_matrix_UB_13 0.0364483000 _diffrn_orient_matrix_UB_21 0.0593775000 _diffrn_orient_matrix_UB_22 0.1226661000 _diffrn_orient_matrix_UB_23 -0.0152032000 _diffrn_orient_matrix_UB_31 -0.1822703000 _diffrn_orient_matrix_UB_32 0.0342131000 _diffrn_orient_matrix_UB_33 -0.0116361000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_unetI/netI 0.0321 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 46 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_number 13909 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.008 _diffrn_reflns_theta_min 4.726 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.853 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.62766 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.205 _exptl_crystal_description plate _exptl_crystal_F_000 1240 _exptl_crystal_preparation 'diffusion of hexane into tetrahydrofuran solution' _exptl_crystal_recrystallization_method 'diffusion of hexane into tetrahydrofuran solution' _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.437 _refine_diff_density_min -0.312 _refine_diff_density_rms 0.083 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.967 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 363 _refine_ls_number_reflns 6639 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.967 _refine_ls_R_factor_all 0.0580 _refine_ls_R_factor_gt 0.0526 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1259P)^2^+0.8110P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1681 _refine_ls_wR_factor_ref 0.1738 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5892 _reflns_number_total 6639 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL a20042705a0267_a.res in P2(1)/n a20042705a0267.res created by SHELXL-2018/1 at 04:50:07 on 01-Oct-2021 REM Old TITL A20100701A0121 in P21/n #14 REM SHELXT solution in P2(1)/n REM R1 0.165, Rweak 0.010, Alpha 0.031, Orientation as input REM Formula found by SHELXT: C36 S4 CELL 1.54184 8.028 10.8723 37.5335 90 94.368 90 ZERR 4 0.0001 0.0002 0.0005 0 0.001 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N S UNIT 136 112 8 16 L.S. 16 0 0 PLAN 1 BOND $H list 4 ABIN fmap 2 53 acta OMIT 0 2 0 OMIT 0 1 3 OMIT 4 12 0 OMIT 0 1 5 OMIT 6 5 6 OMIT 6 8 7 OMIT 8 2 2 OMIT 8 2 6 OMIT 6 9 0 OMIT -6 8 1 OMIT -6 8 3 OMIT -8 2 18 REM REM REM WGHT 0.125900 0.811000 FVAR 0.19239 S001 4 0.586032 1.178968 0.438120 11.00000 0.05102 0.03225 = 0.02223 -0.00051 -0.00007 -0.01226 S002 4 -0.077358 0.823323 0.563412 11.00000 0.04772 0.03391 = 0.02350 0.00086 -0.00184 -0.00981 S003 4 -0.162002 1.111633 0.566805 11.00000 0.03967 0.04398 = 0.02108 0.00013 -0.00269 0.00981 S004 4 0.337389 1.111223 0.567014 11.00000 0.03868 0.03991 = 0.02421 0.00039 0.00008 0.00477 C005 1 -0.031003 0.923412 0.528562 11.00000 0.03433 0.03392 = 0.02086 0.00144 -0.00609 -0.00409 C006 1 0.534531 1.078058 0.472107 11.00000 0.03366 0.03340 = 0.02140 0.00154 -0.00438 -0.00714 C007 1 0.068246 0.950916 0.470152 11.00000 0.03078 0.03566 = 0.02085 -0.00193 -0.00553 0.00079 C008 1 0.431844 1.048157 0.530134 11.00000 0.03044 0.03495 = 0.02117 -0.00192 -0.00411 -0.00344 N009 3 0.195898 1.264239 0.758717 11.00000 0.06036 0.06271 = 0.03330 -0.01223 -0.00446 -0.01092 C00A 1 0.038089 0.874952 0.498698 11.00000 0.03855 0.03313 = 0.02280 -0.00079 -0.00563 -0.00108 AFIX 43 H00D 2 0.064065 0.791693 0.497857 11.00000 -1.20000 AFIX 0 C00B 1 0.465903 1.125482 0.502157 11.00000 0.03764 0.03165 = 0.02342 -0.00082 -0.00454 -0.00439 AFIX 43 H00B 2 0.442810 1.209103 0.503504 11.00000 -1.20000 AFIX 0 C00C 1 0.075339 0.854528 0.631177 11.00000 0.03568 0.03559 = 0.02357 0.00303 0.00251 -0.00322 C00D 1 0.595616 0.902844 0.661659 11.00000 0.03890 0.03756 = 0.02157 0.00096 0.00281 -0.00263 C00E 1 0.556256 0.843214 0.629138 11.00000 0.04443 0.03205 = 0.02332 -0.00020 0.00400 -0.00151 AFIX 43 H00E 2 0.582948 0.760580 0.626645 11.00000 -1.20000 AFIX 0 C00F 1 0.112945 1.122104 0.696600 11.00000 0.03800 0.04023 = 0.02074 0.00123 0.00209 -0.00827 C00G 1 0.112516 0.924271 0.661928 11.00000 0.03688 0.03854 = 0.02210 0.00490 -0.00082 -0.00189 AFIX 43 H00G 2 0.165657 0.886537 0.681926 11.00000 -1.20000 AFIX 0 C00H 1 0.674009 0.831577 0.692079 11.00000 0.04314 0.04211 = 0.02124 0.00102 0.00502 0.00241 C00I 1 0.477243 0.906939 0.600437 11.00000 0.03913 0.03270 = 0.02050 -0.00164 0.00244 -0.00602 C00J 1 0.441429 1.031806 0.603313 11.00000 0.03104 0.03759 = 0.02230 0.00057 0.00225 -0.00246 C00K 1 -0.004703 1.105131 0.633214 11.00000 0.03558 0.03398 = 0.02287 -0.00006 0.00279 -0.00053 AFIX 43 H00K 2 -0.026019 1.189203 0.633319 11.00000 -1.20000 AFIX 0 C00L 1 0.072377 1.049261 0.663646 11.00000 0.03409 0.03746 = 0.02048 0.00179 0.00141 -0.00458 C00M 1 -0.049958 1.036496 0.602751 11.00000 0.02971 0.04144 = 0.01986 0.00265 0.00049 -0.00011 C00N 1 -0.011929 0.911303 0.601493 11.00000 0.03448 0.03290 = 0.02086 0.00146 0.00110 -0.00401 C00O 1 0.122754 0.720860 0.631014 11.00000 0.04441 0.03796 = 0.02819 0.00574 0.00234 -0.00009 AFIX 23 H00F 2 0.214705 0.707496 0.648893 11.00000 -1.20000 H00H 2 0.161923 0.700694 0.607903 11.00000 -1.20000 AFIX 0 N00P 3 0.825378 0.690701 0.748839 11.00000 0.07512 0.06492 = 0.03963 0.01348 -0.00323 0.01448 C00Q 1 0.558323 1.027856 0.664452 11.00000 0.04151 0.03760 = 0.02270 -0.00412 0.00260 -0.00264 AFIX 43 H00Q 2 0.585048 1.068219 0.685977 11.00000 -1.20000 AFIX 0 C00R 1 0.038468 1.235072 0.702323 11.00000 0.05657 0.04488 = 0.02860 -0.00255 -0.00431 -0.00045 AFIX 43 H00R 2 -0.042189 1.265731 0.685544 11.00000 -1.20000 AFIX 0 C00S 1 0.482212 1.093433 0.635834 11.00000 0.03809 0.03393 = 0.02495 -0.00322 0.00395 -0.00298 C00T 1 0.633720 0.708460 0.696767 11.00000 0.06338 0.04365 = 0.02852 0.00180 0.00180 -0.00202 AFIX 43 H00T 2 0.554679 0.670194 0.681095 11.00000 -1.20000 AFIX 0 C00U 1 0.442409 1.228124 0.640624 11.00000 0.04452 0.03877 = 0.02998 -0.00529 0.00339 0.00154 AFIX 23 H00A 2 0.426280 1.243418 0.665589 11.00000 -1.20000 H00C 2 0.338519 1.247315 0.626845 11.00000 -1.20000 AFIX 0 C00V 1 0.791166 0.882366 0.716980 11.00000 0.04688 0.05071 = 0.02761 0.00124 0.00055 -0.00084 AFIX 43 H00V 2 0.821912 0.964511 0.715304 11.00000 -1.20000 AFIX 0 C00W 1 0.228084 1.081692 0.723776 11.00000 0.05212 0.05241 = 0.02907 -0.00210 -0.00769 0.00358 AFIX 43 H00W 2 0.281395 1.006311 0.721836 11.00000 -1.20000 AFIX 0 C00X 1 -0.019116 0.634145 0.638423 11.00000 0.05139 0.04253 = 0.06880 0.01721 0.01137 -0.00210 AFIX 23 H00I 2 -0.058623 0.654123 0.661516 11.00000 -1.20000 H00J 2 -0.110991 0.646888 0.620484 11.00000 -1.20000 AFIX 0 C00Y 1 0.083706 1.302082 0.732838 11.00000 0.06724 0.04810 = 0.03849 -0.01059 -0.00096 -0.00154 AFIX 43 H00Y 2 0.033080 1.378100 0.735546 11.00000 -1.20000 AFIX 0 C00Z 1 0.262457 1.154671 0.753684 11.00000 0.05614 0.06721 = 0.03176 -0.00424 -0.01092 -0.00429 AFIX 43 H00Z 2 0.337978 1.124478 0.771588 11.00000 -1.20000 AFIX 0 C010 1 0.861655 0.809238 0.744333 11.00000 0.05308 0.06941 = 0.03648 0.00385 -0.00660 0.00594 AFIX 43 H010 2 0.939721 0.845230 0.760706 11.00000 -1.20000 AFIX 0 C011 1 0.712008 0.643681 0.724853 11.00000 0.08336 0.04611 = 0.03857 0.01032 0.00168 0.00701 AFIX 43 H011 2 0.683660 0.561305 0.727223 11.00000 -1.20000 AFIX 0 C012 1 0.578221 1.312404 0.629047 11.00000 0.04833 0.03940 = 0.08434 -0.00648 0.00744 -0.00313 AFIX 23 H01A 2 0.595268 1.296715 0.604145 11.00000 -1.20000 H01B 2 0.681893 1.294105 0.643022 11.00000 -1.20000 AFIX 0 C013 1 0.031530 0.499877 0.638274 11.00000 0.07279 0.04240 = 0.12312 0.02694 0.00334 -0.00357 AFIX 137 H01F 2 0.116540 0.485188 0.657192 11.00000 -1.50000 H01G 2 0.074062 0.480024 0.615754 11.00000 -1.50000 H01H 2 -0.063930 0.449366 0.641783 11.00000 -1.50000 AFIX 0 C014 1 0.535718 1.447451 0.633614 11.00000 0.08013 0.03808 = 0.12926 -0.01379 0.01654 -0.00802 AFIX 137 H01C 2 0.434926 1.466621 0.619272 11.00000 -1.50000 H01D 2 0.625436 1.497356 0.626180 11.00000 -1.50000 H01E 2 0.519951 1.463668 0.658273 11.00000 -1.50000 AFIX 0 HKLF 4 REM a20042705a0267_a.res in P2(1)/n REM R1 = 0.0526 for 5892 Fo > 4sig(Fo) and 0.0580 for all 6639 data REM 363 parameters refined using 0 restraints END WGHT 0.1060 0.6072 REM Highest difference peak 0.437, deepest hole -0.312, 1-sigma level 0.083 Q1 1 0.0853 1.0104 0.4796 11.00000 0.05 0.44 REM The information below was added by Olex2. REM REM R1 = 0.0526 for 5892 Fo > 4sig(Fo) and 0.0580 for all 14475 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.44, deepest hole -0.31 REM Mean Shift 0, Max Shift 0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0580 REM R1_gt = 0.0526 REM wR_ref = 0.1738 REM GOOF = 0.967 REM Shift_max = 0.002 REM Shift_mean = 0 REM Reflections_all = 14475 REM Reflections_gt = 5892 REM Parameters = n/a REM Hole = -0.31 REM Peak = 0.44 REM Flack = n/a ; _cod_data_source_file d1cc05581j2.cif _cod_data_source_block a20042705a0267 _cod_database_code 7129205 _shelx_shelxl_version_number 2018/1 _chemical_oxdiff_formula C44H32N2S4 _chemical_oxdiff_usercomment BINJIPEITI _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. ; _reflns_odcompleteness_completeness 98.72 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _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.a Secondary CH2 refined with riding coordinates: C00O(H00F,H00H), C00U(H00A,H00C), C00X(H00I,H00J), C012(H01A,H01B) 2.b Aromatic/amide H refined with riding coordinates: C00A(H00D), C00B(H00B), C00E(H00E), C00G(H00G), C00K(H00K), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011) 2.c Idealised Me refined as rotating group: C013(H01F,H01G,H01H), C014(H01C,H01D,H01E) ; _shelx_fab_file ; -9 0 -7 -0.8877 -0.0053 -9 0 -5 -0.8986 -0.0091 -9 0 -3 -0.7904 -0.0414 -9 0 -1 -0.5926 -0.0835 -9 0 1 -0.3153 -0.0927 -9 0 3 0.0021 -0.0467 -9 0 5 0.2554 0.0299 -9 0 7 0.3285 0.0858 -9 0 9 0.2039 0.0865 -9 0 11 0.0080 0.0394 -9 0 13 -0.0788 -0.0203 -9 0 15 0.0262 -0.0599 -9 0 17 0.2406 -0.0670 -9 0 19 0.3959 -0.0464 -9 0 21 0.3805 -0.0110 -9 0 23 0.2163 0.0222 -9 1 -8 -0.5869 0.0010 -9 1 -7 0.1425 0.0352 -9 1 -6 -0.6457 -0.0046 -9 1 -5 0.1006 0.0665 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6 3 26 0.0205 0.0803 6 3 27 0.3866 0.1501 6 3 28 0.1627 0.0572 6 3 29 0.2840 0.1758 6 3 30 0.3314 -0.0296 6 3 31 0.1859 0.1111 6 3 32 0.3189 -0.1354 6 3 33 0.1274 -0.0049 6 3 34 0.1216 -0.1982 6 4 6 -0.5204 0.1415 6 4 7 2.2539 -0.0265 6 4 8 -0.2776 0.1673 6 4 9 1.1197 0.0621 6 4 10 0.3337 0.1034 6 4 11 -0.2907 0.0899 6 4 12 0.7524 -0.0074 6 4 13 -1.1060 0.0359 6 4 14 0.6400 -0.1002 6 4 15 -0.9617 -0.0652 6 4 16 0.1525 -0.1273 6 4 17 -0.2354 -0.1426 6 4 18 -0.2711 -0.0829 6 4 19 0.3666 -0.1359 6 4 20 -0.3270 0.0004 6 4 21 0.4389 -0.0404 6 4 22 -0.0637 0.0755 6 4 23 0.1378 0.0854 6 4 24 0.2417 0.1055 6 4 25 -0.1000 0.1594 6 4 26 0.3557 0.0770 6 4 27 -0.0287 0.1374 6 4 28 0.2473 0.0040 6 4 29 0.2147 0.0445 6 4 30 0.0473 -0.0752 6 4 31 0.3279 -0.0481 6 4 32 -0.0934 -0.1123 6 4 33 0.1857 -0.0808 6 5 6 2.6532 -0.0286 6 5 7 -0.7757 0.1797 6 5 8 2.1512 0.0211 6 5 9 -0.6195 0.1362 6 5 10 0.7358 0.0484 6 5 11 0.0478 0.0304 6 5 12 -0.5729 0.0275 6 5 13 0.6645 -0.0743 6 5 14 -0.9786 -0.0314 6 5 15 0.8256 -0.1181 6 5 16 -0.5219 -0.0870 6 5 17 0.5317 -0.0793 6 5 18 0.1096 -0.0972 6 5 19 0.0865 0.0101 6 5 20 0.2970 -0.0534 6 5 21 -0.1965 0.0801 6 5 22 0.0033 0.0126 6 5 23 -0.2129 0.0682 6 5 24 -0.3472 0.0553 6 5 25 -0.0784 -0.0382 6 5 26 -0.3844 0.0554 6 5 27 0.0196 -0.1884 6 5 28 -0.1359 0.0355 6 5 29 -0.0139 -0.2975 6 5 30 0.0941 0.0355 6 5 31 -0.1256 -0.2994 6 6 6 0.0257 0.0570 6 6 7 1.5117 0.0171 6 6 8 -0.4442 0.0408 6 6 9 0.8782 0.0256 6 6 10 -0.4223 0.0093 6 6 11 -0.1901 0.0265 6 6 12 -0.0021 -0.0285 6 6 13 -0.7268 0.0201 6 6 14 0.4647 -0.0553 6 6 15 -0.4660 0.0142 6 6 16 0.6257 -0.0514 6 6 17 0.0873 0.0142 6 6 18 0.3760 -0.0158 6 6 19 0.3019 0.0149 6 6 20 -0.0909 0.0191 6 6 21 0.0447 0.0060 6 6 22 -0.4604 0.0041 6 6 23 -0.3109 -0.0136 6 6 24 -0.5439 -0.0860 6 6 25 -0.3761 -0.0272 6 6 26 -0.3926 -0.2209 6 6 27 -0.1465 -0.0095 6 6 28 -0.1996 -0.3268 6 7 6 0.8368 -0.0047 6 7 7 0.7408 -0.0923 6 7 8 0.6137 0.0132 6 7 9 0.4041 -0.0782 6 7 10 -0.3107 0.0267 6 7 11 0.0414 -0.0312 6 7 12 -0.8333 0.0371 6 7 13 -0.0554 0.0040 6 7 14 -0.5082 0.0513 6 7 15 0.0836 0.0114 6 7 16 0.2034 0.0689 6 7 17 0.1979 0.0071 6 7 18 0.5718 0.0780 6 7 19 0.0883 0.0090 6 7 20 0.3663 0.0677 6 7 21 -0.1980 0.0093 6 7 22 -0.0235 0.0439 6 7 23 -0.4489 -0.0160 6 7 24 -0.1149 0.0289 6 8 6 0.8736 -0.1598 6 8 7 1.8638 -0.0049 6 8 8 1.1753 -0.1523 6 8 9 0.3078 0.0254 6 8 10 0.6978 -0.0606 6 8 11 -0.8366 0.0296 6 8 12 0.0556 0.0437 6 8 13 -0.7781 0.0255 6 8 14 -0.2433 0.1041 6 8 15 0.0854 0.0328 6 8 16 -0.1397 0.1173 6 8 17 0.7760 0.0537 6 8 18 0.0874 0.1165 6 8 19 0.7429 0.0770 6 8 20 0.1667 0.1266 6 8 21 0.2631 0.0943 6 8 22 0.0521 0.1397 6 9 6 4.0151 0.0170 6 9 7 0.4485 -0.1676 6 9 8 1.9508 0.0640 6 9 9 0.5267 -0.0793 6 9 10 -0.0261 0.0587 6 9 11 0.1490 0.0561 6 9 12 -0.7210 0.0224 6 9 13 -0.1810 0.1721 6 9 14 -0.1881 -0.0076 6 9 15 -0.1828 0.2353 6 9 16 0.6037 -0.0098 6 9 17 0.0556 0.2564 6 9 18 0.8006 0.0121 6 10 6 -0.6954 -0.1269 6 10 7 2.5070 0.1336 6 10 8 -0.4453 -0.0671 6 10 9 0.7475 0.1227 6 10 10 -0.3192 0.0405 6 10 11 -0.2374 0.0688 6 10 12 -0.2194 0.1585 6 10 13 -0.2053 0.0101 7 0 7 0.1436 -0.0153 7 0 9 0.1380 -0.0511 7 0 11 -0.1164 -0.0966 7 0 13 -0.3416 -0.1215 7 0 15 -0.2846 -0.0974 7 0 17 0.0124 -0.0198 7 0 19 0.2500 0.0816 7 0 21 0.1827 0.1515 7 0 23 -0.1210 0.1391 7 0 25 -0.3421 0.0374 7 0 27 -0.2356 -0.0995 7 0 29 0.1152 -0.1861 7 0 31 0.3789 -0.1702 7 1 7 0.0956 0.0335 7 1 8 0.1178 -0.0249 7 1 9 -0.1756 0.0693 7 1 10 -0.0234 -0.0489 7 1 11 -0.3272 0.0610 7 1 12 -0.2513 -0.0745 7 1 13 -0.2511 0.0185 7 1 14 -0.3175 -0.0797 7 1 15 -0.0413 -0.0279 7 1 16 -0.1328 -0.0469 7 1 17 0.1239 -0.0508 7 1 18 0.1262 0.0217 7 1 19 0.1536 -0.0423 7 1 20 0.1919 0.0960 7 1 21 0.1020 -0.0138 7 1 22 -0.0126 0.1298 7 1 23 0.0767 0.0153 7 1 24 -0.2837 0.0916 7 1 25 0.1132 0.0303 7 1 26 -0.3372 -0.0013 7 1 27 0.1488 0.0273 7 1 28 -0.0977 -0.0850 7 1 29 0.1084 0.0115 7 1 30 0.2200 -0.0967 7 1 31 -0.0013 -0.0067 7 2 7 -0.0125 -0.0178 7 2 8 0.0408 0.0392 7 2 9 -0.0764 -0.0027 7 2 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0.0108 7 4 9 -0.0471 0.0180 7 4 10 0.1724 -0.0010 7 4 11 -0.1361 0.0246 7 4 12 0.1468 -0.0099 7 4 13 -0.2316 0.0244 7 4 14 -0.0251 -0.0123 7 4 15 -0.2576 0.0152 7 4 16 -0.2090 -0.0078 7 4 17 -0.1979 -0.0046 7 4 18 -0.2437 0.0020 7 4 19 -0.1196 -0.0300 7 4 20 -0.0858 0.0144 7 4 21 -0.0988 -0.0493 7 4 22 0.1382 0.0267 7 4 23 -0.1360 -0.0523 7 4 24 0.2384 0.0371 7 4 25 -0.1582 -0.0385 7 4 26 0.1371 0.0434 7 4 27 -0.1057 -0.0167 7 4 28 -0.0586 0.0423 7 5 7 -0.3059 -0.0211 7 5 8 0.1921 0.0144 7 5 9 -0.0990 -0.0149 7 5 10 0.1088 -0.0014 7 5 11 -0.0041 0.0083 7 5 12 -0.0674 -0.0175 7 5 13 -0.0997 0.0277 7 5 14 -0.2020 -0.0211 7 5 15 -0.2893 0.0249 7 5 16 -0.1865 -0.0116 7 5 17 -0.3731 0.0010 7 5 18 -0.0467 -0.0002 7 5 19 -0.2361 -0.0233 7 5 20 0.0850 0.0023 7 5 21 0.0293 -0.0261 7 5 22 0.1020 -0.0040 7 5 23 0.2049 -0.0041 7 5 24 0.0205 -0.0104 7 5 25 0.1596 0.0254 7 5 26 -0.0546 -0.0092 7 6 7 0.1985 0.0083 7 6 8 -0.3366 -0.0373 7 6 9 0.2284 -0.0012 7 6 10 -0.2798 -0.0095 7 6 11 0.1358 -0.0206 7 6 12 -0.2519 0.0278 7 6 13 -0.0151 -0.0321 7 6 14 -0.2839 0.0414 7 6 15 -0.0931 -0.0209 7 6 16 -0.3033 0.0147 7 6 17 -0.0283 0.0103 7 6 18 -0.2222 -0.0360 7 6 19 0.1161 0.0430 7 6 20 -0.0599 -0.0738 7 6 21 0.2058 0.0582 7 6 22 0.0545 -0.0728 7 6 23 0.1663 0.0507 7 7 7 -0.1815 -0.0249 7 7 8 0.0310 0.0032 7 7 9 -0.2417 -0.0178 7 7 10 0.1106 0.0094 7 7 11 -0.2233 0.0004 7 7 12 0.1098 0.0106 7 7 13 -0.1924 0.0129 7 7 14 0.0319 0.0150 7 7 15 -0.1686 0.0016 7 7 16 -0.0371 0.0303 7 7 17 -0.1195 -0.0348 7 7 18 -0.0253 0.0541 7 7 19 -0.0416 -0.0760 7 8 7 -0.1445 0.0085 7 8 8 -0.0056 -0.0042 7 8 9 -0.0653 0.0290 7 8 10 0.0492 -0.0136 7 8 11 0.0348 0.0524 7 8 12 0.0427 -0.0248 7 8 13 0.0422 0.0676 7 8 14 -0.0342 -0.0358 7 8 15 -0.0464 0.0705 7 8 16 -0.0939 -0.0466 7 9 7 -0.0269 -0.0055 7 9 8 -0.0455 0.0304 7 9 9 0.1789 -0.0223 7 9 10 -0.0502 0.0526 7 9 11 0.2368 -0.0414 8 0 8 -3.6032 0.0082 8 0 10 -2.7340 0.0206 8 0 12 -1.5075 0.1608 8 0 14 -0.8470 0.2861 8 0 16 -0.8908 0.2409 8 0 18 -1.0984 0.0256 8 0 20 -0.9301 -0.2012 8 0 22 -0.3861 -0.2780 8 0 24 0.0868 -0.1826 8 1 8 -0.0389 0.4480 8 1 9 -2.6557 -0.0211 8 1 10 0.1773 0.2026 8 1 11 -1.7625 -0.0610 8 1 12 -0.0443 -0.1586 8 1 13 -0.9760 0.0369 8 1 14 -0.4130 -0.4239 8 1 15 -0.6618 0.1397 8 1 16 -0.5332 -0.4390 8 1 17 -0.6698 0.1322 8 1 18 -0.2958 -0.2064 8 1 19 -0.6145 0.0229 8 1 20 0.0587 0.1162 8 1 21 -0.3162 -0.0907 8 1 22 0.2199 0.3264 8 1 23 0.0420 -0.1321 8 1 24 0.1141 0.3192 8 1 25 0.1670 -0.1061 8 2 8 -1.1693 0.0212 8 2 9 0.5760 0.0597 8 2 10 -1.0782 -0.1006 8 2 11 0.4021 -0.0860 8 2 12 -0.9732 -0.1091 8 2 13 -0.1604 -0.1896 8 2 14 -0.6680 -0.0319 8 2 15 -0.5535 -0.1993 8 2 16 -0.2163 0.0527 8 2 17 -0.4348 -0.1112 8 2 18 0.1828 0.0941 8 2 19 0.0222 0.0181 8 2 20 0.3743 0.0914 8 2 21 0.3547 0.1009 8 2 22 0.3424 0.0639 8 2 23 0.2902 0.0828 8 2 24 0.1758 0.0238 8 3 8 0.7733 -0.1156 8 3 9 0.4460 -0.0108 8 3 10 0.6448 -0.1214 8 3 11 -0.4601 -0.0141 8 3 12 0.2270 -0.0561 8 3 13 -0.8767 -0.0172 8 3 14 -0.1358 0.0401 8 3 15 -0.4300 -0.0177 8 3 16 -0.1505 0.1159 8 3 17 0.3942 0.0023 8 3 18 0.1453 0.1322 8 3 19 0.8703 0.0517 8 3 20 0.4239 0.0773 8 3 21 0.7162 0.1087 8 3 22 0.3974 -0.0263 8 3 23 0.2235 0.1329 8 4 8 1.5759 0.0564 8 4 9 0.2187 -0.0874 8 4 10 0.3841 0.1319 8 4 11 0.0568 0.0031 8 4 12 -0.7049 0.1122 8 4 13 0.0461 0.1041 8 4 14 -0.7808 0.0113 8 4 15 0.1614 0.1726 8 4 16 -0.0322 -0.0909 8 4 17 0.3318 0.1784 8 4 18 0.6700 -0.1163 8 4 19 0.4396 0.1200 8 4 20 0.7051 -0.0530 8 4 21 0.3818 0.0271 8 4 22 0.2037 0.0424 8 5 8 -0.2296 0.0254 8 5 9 0.5539 0.1443 8 5 10 -0.2428 0.0635 8 5 11 -0.2697 0.1137 8 5 12 0.0400 0.0643 8 5 13 -0.6219 -0.0128 8 5 14 0.2990 0.0422 8 5 15 -0.2938 -0.1606 8 5 16 0.3734 0.0188 8 5 17 0.2288 -0.2397 8 5 18 0.3079 0.0090 8 5 19 0.3757 -0.2113 8 5 20 0.2070 0.0168 8 6 8 -0.3497 0.0273 8 6 9 0.0729 0.0745 8 6 10 -0.2342 -0.0502 8 6 11 0.4515 0.0093 8 6 12 -0.2472 -0.1658 8 6 13 0.6223 -0.0817 8 6 14 -0.1442 -0.2622 8 6 15 0.4354 -0.1487 8 6 16 0.0433 -0.2893 8 7 8 0.5421 -0.0021 8 7 9 -0.4846 -0.2258 8 7 10 0.9852 -0.0609 8 7 11 -0.0768 -0.2898 9 0 9 -0.7249 0.0092 9 0 11 -0.4354 -0.0104 9 0 13 -0.1248 -0.0558 9 0 15 0.0802 -0.0956 9 0 17 0.1188 -0.0975 9 1 9 -0.0703 -0.0071 9 1 10 -0.3615 0.0303 9 1 11 0.0994 0.0087 9 1 12 -0.0998 0.0164 9 1 13 0.2258 0.0255 9 1 14 0.0571 -0.0273 9 1 15 0.1790 0.0417 9 1 16 0.0642 -0.0611 9 1 17 -0.0245 0.0474 9 2 9 -0.0115 0.0079 9 2 10 0.0108 -0.0015 9 2 11 0.2033 0.0408 9 2 12 0.2051 -0.0257 9 2 13 0.2491 0.0423 9 2 14 0.2402 -0.0340 9 2 15 0.0802 0.0207 9 3 9 0.0380 0.0501 9 3 10 0.3560 -0.0117 9 3 11 0.1293 0.0182 9 3 12 0.4355 0.0186 9 3 13 0.1022 -0.0302 9 3 14 0.2462 0.0396 9 3 15 0.0144 -0.0603 9 4 9 0.1025 -0.0452 9 4 10 0.2775 0.0706 9 4 11 0.2269 -0.0401 9 4 12 0.0764 0.0463 9 4 13 0.2189 -0.0187 9 5 9 0.4137 0.0429 0 0 0 0.0 0.0 ; _olex2_submission_original_sample_id L1 _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 1.461 _oxdiff_exptl_absorpt_empirical_full_min 0.548 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S001 S 0.58603(6) 1.17897(4) 0.43812(2) 0.03531(15) Uani 1 1 d . . . . . S002 S -0.07736(6) 0.82332(4) 0.56341(2) 0.03528(15) Uani 1 1 d . . . . . S003 S -0.16200(5) 1.11163(4) 0.56681(2) 0.03517(16) Uani 1 1 d . . . . . S004 S 0.33739(5) 1.11122(4) 0.56701(2) 0.03439(16) Uani 1 1 d . . . . . C005 C -0.0310(2) 0.92341(17) 0.52856(4) 0.0301(3) Uani 1 1 d . . . . . C006 C 0.5345(2) 1.07806(17) 0.47211(4) 0.0298(3) Uani 1 1 d . . . . . C007 C 0.0682(2) 0.95092(17) 0.47015(4) 0.0295(3) Uani 1 1 d . . . . . C008 C 0.4318(2) 1.04816(17) 0.53013(4) 0.0292(3) Uani 1 1 d . . . . . N009 N 0.1959(2) 1.2642(2) 0.75872(5) 0.0525(5) Uani 1 1 d . . . . . C00A C 0.0381(2) 0.87495(17) 0.49870(4) 0.0319(4) Uani 1 1 d . . . . . H00D H 0.064065 0.791693 0.497857 0.038 Uiso 1 1 calc R . . . . C00B C 0.4659(2) 1.12548(16) 0.50216(4) 0.0313(4) Uani 1 1 d . . . . . H00B H 0.442810 1.209103 0.503504 0.038 Uiso 1 1 calc R . . . . C00C C 0.0753(2) 0.85453(18) 0.63118(4) 0.0316(4) Uani 1 1 d . . . . . C00D C 0.5956(2) 0.90284(17) 0.66166(4) 0.0327(4) Uani 1 1 d . . . . . C00E C 0.5563(2) 0.84321(18) 0.62914(4) 0.0332(4) Uani 1 1 d . . . . . H00E H 0.582948 0.760580 0.626645 0.040 Uiso 1 1 calc R . . . . C00F C 0.1129(2) 1.12210(16) 0.69660(4) 0.0330(4) Uani 1 1 d . . . . . C00G C 0.1125(2) 0.92427(18) 0.66193(4) 0.0327(4) Uani 1 1 d . . . . . H00G H 0.165657 0.886537 0.681926 0.039 Uiso 1 1 calc R . . . . C00H C 0.6740(2) 0.83158(17) 0.69208(4) 0.0354(4) Uani 1 1 d . . . . . C00I C 0.4772(2) 0.90694(17) 0.60044(4) 0.0308(3) Uani 1 1 d . . . . . C00J C 0.4414(2) 1.03181(17) 0.60331(4) 0.0303(3) Uani 1 1 d . . . . . C00K C -0.0047(2) 1.10513(17) 0.63321(4) 0.0308(4) Uani 1 1 d . . . . . H00K H -0.026019 1.189203 0.633319 0.037 Uiso 1 1 calc R . . . . C00L C 0.0724(2) 1.04926(17) 0.66365(4) 0.0307(3) Uani 1 1 d . . . . . C00M C -0.0500(2) 1.03650(17) 0.60275(4) 0.0304(3) Uani 1 1 d . . . . . C00N C -0.0119(2) 0.91130(16) 0.60149(4) 0.0295(3) Uani 1 1 d . . . . . C00O C 0.1228(2) 0.72086(17) 0.63101(4) 0.0369(4) Uani 1 1 d . . . . . H00F H 0.214705 0.707496 0.648893 0.044 Uiso 1 1 calc R . . . . H00H H 0.161923 0.700694 0.607903 0.044 Uiso 1 1 calc R . . . . N00P N 0.8254(3) 0.6907(2) 0.74884(5) 0.0603(5) Uani 1 1 d . . . . . C00Q C 0.5583(2) 1.02786(17) 0.66445(4) 0.0339(4) Uani 1 1 d . . . . . H00Q H 0.585048 1.068219 0.685977 0.041 Uiso 1 1 calc R . . . . C00R C 0.0385(3) 1.23507(19) 0.70232(5) 0.0437(4) Uani 1 1 d . . . . . H00R H -0.042189 1.265731 0.685544 0.052 Uiso 1 1 calc R . . . . C00S C 0.4822(2) 1.09343(17) 0.63583(5) 0.0322(4) Uani 1 1 d . . . . . C00T C 0.6337(3) 0.70846(19) 0.69677(5) 0.0453(4) Uani 1 1 d . . . . . H00T H 0.554679 0.670194 0.681095 0.054 Uiso 1 1 calc R . . . . C00U C 0.4424(2) 1.22812(17) 0.64062(4) 0.0377(4) Uani 1 1 d . . . . . H00A H 0.426280 1.243418 0.665589 0.045 Uiso 1 1 calc R . . . . H00C H 0.338519 1.247315 0.626845 0.045 Uiso 1 1 calc R . . . . C00V C 0.7912(2) 0.88237(19) 0.71698(4) 0.0419(4) Uani 1 1 d . . . . . H00V H 0.821912 0.964511 0.715304 0.050 Uiso 1 1 calc R . . . . C00W C 0.2281(3) 1.0817(2) 0.72378(5) 0.0451(4) Uani 1 1 d . . . . . H00W H 0.281395 1.006311 0.721836 0.054 Uiso 1 1 calc R . . . . C00X C -0.0191(3) 0.6341(2) 0.63842(7) 0.0539(5) Uani 1 1 d . . . . . H00I H -0.058623 0.654123 0.661516 0.065 Uiso 1 1 calc R . . . . H00J H -0.110991 0.646888 0.620484 0.065 Uiso 1 1 calc R . . . . C00Y C 0.0837(3) 1.3021(2) 0.73284(5) 0.0515(5) Uani 1 1 d . . . . . H00Y H 0.033080 1.378100 0.735546 0.062 Uiso 1 1 calc R . . . . C00Z C 0.2625(3) 1.1547(2) 0.75368(5) 0.0524(5) Uani 1 1 d . . . . . H00Z H 0.337978 1.124478 0.771588 0.063 Uiso 1 1 calc R . . . . C010 C 0.8617(3) 0.8092(2) 0.74433(6) 0.0535(5) Uani 1 1 d . . . . . H010 H 0.939721 0.845230 0.760706 0.064 Uiso 1 1 calc R . . . . C011 C 0.7120(3) 0.6437(2) 0.72485(6) 0.0562(5) Uani 1 1 d . . . . . H011 H 0.683660 0.561305 0.727223 0.067 Uiso 1 1 calc R . . . . C012 C 0.5782(3) 1.3124(2) 0.62905(8) 0.0572(6) Uani 1 1 d . . . . . H01A H 0.595268 1.296715 0.604145 0.069 Uiso 1 1 calc R . . . . H01B H 0.681893 1.294105 0.643022 0.069 Uiso 1 1 calc R . . . . C013 C 0.0315(4) 0.4999(2) 0.63827(10) 0.0796(9) Uani 1 1 d . . . . . H01F H 0.116540 0.485188 0.657192 0.119 Uiso 1 1 calc GR . . . . H01G H 0.074062 0.480024 0.615754 0.119 Uiso 1 1 calc GR . . . . H01H H -0.063930 0.449366 0.641783 0.119 Uiso 1 1 calc GR . . . . C014 C 0.5357(4) 1.4475(2) 0.63361(11) 0.0821(9) Uani 1 1 d . . . . . H01C H 0.434926 1.466621 0.619272 0.123 Uiso 1 1 calc GR . . . . H01D H 0.625436 1.497356 0.626180 0.123 Uiso 1 1 calc GR . . . . H01E H 0.519951 1.463668 0.658273 0.123 Uiso 1 1 calc GR . . . . 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 0.0510(3) 0.0322(3) 0.0222(2) -0.00051(14) -0.00007(18) -0.01226(17) S002 0.0477(3) 0.0339(3) 0.0235(2) 0.00086(14) -0.00184(17) -0.00981(17) S003 0.0397(3) 0.0440(3) 0.0211(2) 0.00013(15) -0.00269(17) 0.00981(17) S004 0.0387(3) 0.0399(3) 0.0242(2) 0.00039(15) 0.00008(17) 0.00477(17) C005 0.0343(8) 0.0339(9) 0.0209(7) 0.0014(6) -0.0061(6) -0.0041(7) C006 0.0337(8) 0.0334(8) 0.0214(7) 0.0015(6) -0.0044(6) -0.0071(7) C007 0.0308(8) 0.0357(9) 0.0208(7) -0.0019(6) -0.0055(5) 0.0008(6) C008 0.0304(8) 0.0350(9) 0.0212(7) -0.0019(6) -0.0041(5) -0.0034(6) N009 0.0604(11) 0.0627(12) 0.0333(8) -0.0122(8) -0.0045(7) -0.0109(9) C00A 0.0386(9) 0.0331(8) 0.0228(8) -0.0008(6) -0.0056(6) -0.0011(7) C00B 0.0376(9) 0.0317(8) 0.0234(8) -0.0008(6) -0.0045(6) -0.0044(7) C00C 0.0357(8) 0.0356(9) 0.0236(7) 0.0030(6) 0.0025(6) -0.0032(7) C00D 0.0389(9) 0.0376(9) 0.0216(7) 0.0010(6) 0.0028(6) -0.0026(7) C00E 0.0444(9) 0.0321(8) 0.0233(7) -0.0002(6) 0.0040(6) -0.0015(7) C00F 0.0380(8) 0.0402(9) 0.0207(7) 0.0012(6) 0.0021(6) -0.0083(7) C00G 0.0369(8) 0.0385(9) 0.0221(7) 0.0049(6) -0.0008(6) -0.0019(7) C00H 0.0431(9) 0.0421(9) 0.0212(7) 0.0010(6) 0.0050(6) 0.0024(7) C00I 0.0391(9) 0.0327(8) 0.0205(7) -0.0016(6) 0.0024(6) -0.0060(7) C00J 0.0310(8) 0.0376(9) 0.0223(7) 0.0006(6) 0.0023(5) -0.0025(7) C00K 0.0356(8) 0.0340(9) 0.0229(7) -0.0001(6) 0.0028(6) -0.0005(7) C00L 0.0341(8) 0.0375(9) 0.0205(7) 0.0018(6) 0.0014(6) -0.0046(7) C00M 0.0297(8) 0.0414(10) 0.0199(7) 0.0027(6) 0.0005(5) -0.0001(7) C00N 0.0345(8) 0.0329(8) 0.0209(7) 0.0015(6) 0.0011(6) -0.0040(7) C00O 0.0444(9) 0.0380(9) 0.0282(7) 0.0057(6) 0.0023(6) -0.0001(7) N00P 0.0751(13) 0.0649(13) 0.0396(9) 0.0135(8) -0.0032(9) 0.0145(10) C00Q 0.0415(9) 0.0376(9) 0.0227(7) -0.0041(6) 0.0026(6) -0.0026(7) C00R 0.0566(11) 0.0449(10) 0.0286(8) -0.0026(7) -0.0043(7) -0.0004(8) C00S 0.0381(9) 0.0339(9) 0.0250(8) -0.0032(6) 0.0040(6) -0.0030(7) C00T 0.0634(12) 0.0437(10) 0.0285(8) 0.0018(7) 0.0018(8) -0.0020(9) C00U 0.0445(9) 0.0388(9) 0.0300(8) -0.0053(6) 0.0034(6) 0.0015(7) C00V 0.0469(10) 0.0507(11) 0.0276(8) 0.0012(7) 0.0005(7) -0.0008(8) C00W 0.0521(10) 0.0524(11) 0.0291(8) -0.0021(7) -0.0077(7) 0.0036(9) C00X 0.0514(11) 0.0425(11) 0.0688(13) 0.0172(10) 0.0114(10) -0.0021(9) C00Y 0.0672(13) 0.0481(11) 0.0385(10) -0.0106(8) -0.0010(9) -0.0015(10) C00Z 0.0561(12) 0.0672(14) 0.0318(9) -0.0042(9) -0.0109(8) -0.0043(10) C010 0.0531(12) 0.0694(15) 0.0365(10) 0.0038(9) -0.0066(8) 0.0059(10) C011 0.0834(16) 0.0461(11) 0.0386(10) 0.0103(8) 0.0017(10) 0.0070(11) C012 0.0483(11) 0.0394(11) 0.0843(16) -0.0065(10) 0.0074(10) -0.0031(9) C013 0.0728(17) 0.0424(13) 0.123(3) 0.0269(15) 0.0033(16) -0.0036(12) C014 0.0801(19) 0.0381(13) 0.129(3) -0.0138(15) 0.0165(18) -0.0080(13) 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_ _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 C006 S001 C00I 101.31(8) . 3_676 ? C005 S002 C00N 101.51(8) . . ? C00M S003 C007 101.52(8) . 3_576 ? C008 S004 C00J 102.03(8) . . ? C007 C005 S002 121.27(13) 3_576 . ? C00A C005 S002 118.92(14) . . ? C00A C005 C007 119.76(16) . 3_576 ? C008 C006 S001 120.72(13) 3_676 . ? C00B C006 S001 119.15(14) . . ? C00B C006 C008 120.07(16) . 3_676 ? C005 C007 S003 120.55(13) 3_576 3_576 ? C00A C007 S003 119.16(14) . 3_576 ? C00A C007 C005 120.23(16) . 3_576 ? C006 C008 S004 121.52(13) 3_676 . ? C00B C008 S004 118.59(14) . . ? C00B C008 C006 119.82(16) . 3_676 ? C00Z N009 C00Y 115.43(18) . . ? C005 C00A H00D 120.0 . . ? C007 C00A C005 120.00(17) . . ? C007 C00A H00D 120.0 . . ? C006 C00B H00B 119.9 . . ? C008 C00B C006 120.10(17) . . ? C008 C00B H00B 119.9 . . ? C00G C00C C00N 118.52(17) . . ? C00G C00C C00O 119.41(16) . . ? C00N C00C C00O 122.02(16) . . ? C00E C00D C00H 119.06(17) . . ? C00E C00D C00Q 118.78(16) . . ? C00Q C00D C00H 122.16(15) . . ? C00D C00E H00E 119.9 . . ? C00I C00E C00D 120.30(17) . . ? C00I C00E H00E 119.9 . . ? C00R C00F C00L 122.06(16) . . ? C00R C00F C00W 115.75(16) . . ? C00W C00F C00L 122.19(17) . . ? C00C C00G H00G 119.0 . . ? C00C C00G C00L 122.06(16) . . ? C00L C00G H00G 119.0 . . ? C00T C00H C00D 120.79(17) . . ? C00V C00H C00D 122.50(17) . . ? C00V C00H C00T 116.70(17) . . ? C00E C00I S001 117.19(14) . 3_676 ? C00E C00I C00J 120.62(15) . . ? C00J C00I S001 122.08(13) . 3_676 ? C00I C00J S004 120.28(13) . . ? C00I C00J C00S 119.65(16) . . ? C00S C00J S004 120.02(14) . . ? C00L C00K H00K 119.6 . . ? C00M C00K H00K 119.6 . . ? C00M C00K C00L 120.74(17) . . ? C00G C00L C00F 121.34(15) . . ? C00K C00L C00F 120.35(16) . . ? C00K C00L C00G 118.30(15) . . ? C00K C00M S003 117.81(14) . . ? C00K C00M C00N 120.45(15) . . ? C00N C00M S003 121.71(13) . . ? C00C C00N S002 120.05(14) . . ? C00M C00N S002 120.19(12) . . ? C00M C00N C00C 119.73(15) . . ? C00C C00O H00F 108.8 . . ? C00C C00O H00H 108.8 . . ? C00C C00O C00X 113.92(16) . . ? H00F C00O H00H 107.7 . . ? C00X C00O H00F 108.8 . . ? C00X C00O H00H 108.8 . . ? C011 N00P C010 115.42(19) . . ? C00D C00Q H00Q 119.2 . . ? C00S C00Q C00D 121.64(16) . . ? C00S C00Q H00Q 119.2 . . ? C00F C00R H00R 119.8 . . ? C00Y C00R C00F 120.32(18) . . ? C00Y C00R H00R 119.8 . . ? C00J C00S C00U 121.74(16) . . ? C00Q C00S C00J 118.99(17) . . ? C00Q C00S C00U 119.26(16) . . ? C00H C00T H00T 120.3 . . ? C011 C00T C00H 119.4(2) . . ? C011 C00T H00T 120.3 . . ? C00S C00U H00A 109.0 . . ? C00S C00U H00C 109.0 . . ? C00S C00U C012 112.88(16) . . ? H00A C00U H00C 107.8 . . ? C012 C00U H00A 109.0 . . ? C012 C00U H00C 109.0 . . ? C00H C00V H00V 120.4 . . ? C010 C00V C00H 119.2(2) . . ? C010 C00V H00V 120.4 . . ? C00F C00W H00W 120.3 . . ? C00Z C00W C00F 119.5(2) . . ? C00Z C00W H00W 120.3 . . ? C00O C00X H00I 109.0 . . ? C00O C00X H00J 109.0 . . ? H00I C00X H00J 107.8 . . ? C013 C00X C00O 113.1(2) . . ? C013 C00X H00I 109.0 . . ? C013 C00X H00J 109.0 . . ? N009 C00Y C00R 124.0(2) . . ? N009 C00Y H00Y 118.0 . . ? C00R C00Y H00Y 118.0 . . ? N009 C00Z C00W 125.0(2) . . ? N009 C00Z H00Z 117.5 . . ? C00W C00Z H00Z 117.5 . . ? N00P C010 C00V 124.6(2) . . ? N00P C010 H010 117.7 . . ? C00V C010 H010 117.7 . . ? N00P C011 C00T 124.7(2) . . ? N00P C011 H011 117.7 . . ? C00T C011 H011 117.7 . . ? C00U C012 H01A 109.1 . . ? C00U C012 H01B 109.1 . . ? C00U C012 C014 112.3(2) . . ? H01A C012 H01B 107.9 . . ? C014 C012 H01A 109.1 . . ? C014 C012 H01B 109.1 . . ? C00X C013 H01F 109.5 . . ? C00X C013 H01G 109.5 . . ? C00X C013 H01H 109.5 . . ? H01F C013 H01G 109.5 . . ? H01F C013 H01H 109.5 . . ? H01G C013 H01H 109.5 . . ? C012 C014 H01C 109.5 . . ? C012 C014 H01D 109.5 . . ? C012 C014 H01E 109.5 . . ? H01C C014 H01D 109.5 . . ? H01C C014 H01E 109.5 . . ? H01D C014 H01E 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 C006 1.7556(17) . ? S001 C00I 1.7643(17) 3_676 ? S002 C005 1.7629(17) . ? S002 C00N 1.7662(17) . ? S003 C007 1.7642(17) 3_576 ? S003 C00M 1.7640(17) . ? S004 C008 1.7667(17) . ? S004 C00J 1.7680(17) . ? C005 C007 1.400(3) 3_576 ? C005 C00A 1.392(2) . ? C006 C008 1.402(3) 3_676 ? C006 C00B 1.391(2) . ? C007 C00A 1.389(2) . ? C008 C00B 1.389(2) . ? N009 C00Y 1.338(3) . ? N009 C00Z 1.325(3) . ? C00A H00D 0.9300 . ? C00B H00B 0.9300 . ? C00C C00G 1.394(2) . ? C00C C00N 1.412(2) . ? C00C C00O 1.502(3) . ? C00D C00E 1.397(2) . ? C00D C00H 1.480(2) . ? C00D C00Q 1.397(3) . ? C00E H00E 0.9300 . ? C00E C00I 1.392(2) . ? C00F C00L 1.484(2) . ? C00F C00R 1.390(3) . ? C00F C00W 1.394(2) . ? C00G H00G 0.9300 . ? C00G C00L 1.399(3) . ? C00H C00T 1.391(3) . ? C00H C00V 1.389(3) . ? C00I C00J 1.394(3) . ? C00J C00S 1.409(2) . ? C00K H00K 0.9300 . ? C00K C00L 1.396(2) . ? C00K C00M 1.390(2) . ? C00M C00N 1.397(3) . ? C00O H00F 0.9700 . ? C00O H00H 0.9700 . ? C00O C00X 1.520(3) . ? N00P C010 1.335(3) . ? N00P C011 1.332(3) . ? C00Q H00Q 0.9300 . ? C00Q C00S 1.391(3) . ? C00R H00R 0.9300 . ? C00R C00Y 1.382(3) . ? C00S C00U 1.513(3) . ? C00T H00T 0.9300 . ? C00T C011 1.379(3) . ? C00U H00A 0.9700 . ? C00U H00C 0.9700 . ? C00U C012 1.513(3) . ? C00V H00V 0.9300 . ? C00V C010 1.385(3) . ? C00W H00W 0.9300 . ? C00W C00Z 1.385(3) . ? C00X H00I 0.9700 . ? C00X H00J 0.9700 . ? C00X C013 1.515(3) . ? C00Y H00Y 0.9300 . ? C00Z H00Z 0.9300 . ? C010 H010 0.9300 . ? C011 H011 0.9300 . ? C012 H01A 0.9700 . ? C012 H01B 0.9700 . ? C012 C014 1.520(3) . ? C013 H01F 0.9600 . ? C013 H01G 0.9600 . ? C013 H01H 0.9600 . ? C014 H01C 0.9600 . ? C014 H01D 0.9600 . ? C014 H01E 0.9600 . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.816 0.000 0.000 226.1 0.2 ? 2 -0.255 0.500 0.500 226.1 0.2 ?