#------------------------------------------------------------------------------ #$Date: 2024-04-23 04:10:51 +0300 (Tue, 23 Apr 2024) $ #$Revision: 291328 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/15/99/7159909.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_7159909 loop_ _publ_author_name 'Volla, Chandra' 'Khan, Salman' 'Chatterjee, Abhradeep' 'Nair, Akshay Murali' _publ_section_title ; A Highly Diastereoselective One-Pot Ugi/Radical Spirocyclization/Aza-Michael Addition Sequence ; _journal_name_full 'Organic & Biomolecular Chemistry' _journal_paper_doi 10.1039/D4OB00610K _journal_year 2024 _chemical_formula_moiety '4(C29 H21 Br N2 O3 S), 4(C2 H6 O S)' _chemical_formula_sum 'C124 H108 Br4 N8 O16 S8' _chemical_formula_weight 2542.30 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-02-26 _audit_creation_method ; Olex2 1.3-ac4 (compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739) ; _audit_update_record ; 2023-10-02 deposited with the CCDC. 2024-04-22 downloaded from the CCDC. ; _cell_angle_alpha 87.085(2) _cell_angle_beta 81.887(2) _cell_angle_gamma 82.628(2) _cell_formula_units_Z 2 _cell_length_a 13.7999(4) _cell_length_b 15.4016(4) _cell_length_c 27.5518(8) _cell_measurement_reflns_used 32120 _cell_measurement_temperature 150 _cell_measurement_theta_max 30.3780 _cell_measurement_theta_min 2.0460 _cell_volume 5746.1(3) _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 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 150 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 -110.00 19.00 1.00 8.00 -- -20.00 -72.00 -36.00 129 2 \w -94.00 19.00 1.00 8.00 -- -20.00 -72.00-180.00 113 3 \w -35.00 70.00 1.00 8.00 -- -20.00 0.00 108.00 105 4 \w -35.00 19.00 1.00 8.00 -- -20.00 -72.00 36.00 54 5 \w -39.00 -9.00 1.00 8.00 -- -20.00 -72.00-108.00 30 6 \w -53.00 -23.00 1.00 8.00 -- -20.00 -72.00 108.00 30 7 \w -59.00 70.00 1.00 8.00 -- -20.00 72.00-108.00 129 8 \w -59.00 31.00 1.00 8.00 -- -20.00 72.00 36.00 90 9 \w -59.00 31.00 1.00 8.00 -- -20.00 72.00-180.00 90 10 \w -56.00 30.00 1.00 8.00 -- -20.00 72.00 -36.00 86 11 \w -59.00 -6.00 1.00 8.00 -- -20.00 72.00 108.00 53 12 \w -39.00 -8.00 1.00 8.00 -- -20.00 0.00-180.00 31 13 \w -110.00 -42.00 1.00 8.00 -- -20.00 0.00 -36.00 68 ; _diffrn_measurement_device 'abstract diffractometer' _diffrn_measurement_device_type 'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0451490000 _diffrn_orient_matrix_UB_12 -0.0176140000 _diffrn_orient_matrix_UB_13 0.0082091000 _diffrn_orient_matrix_UB_21 -0.0110996000 _diffrn_orient_matrix_UB_22 0.0271694000 _diffrn_orient_matrix_UB_23 0.0205756000 _diffrn_orient_matrix_UB_31 -0.0239788000 _diffrn_orient_matrix_UB_32 -0.0333228000 _diffrn_orient_matrix_UB_33 0.0136470000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0958 _diffrn_reflns_av_unetI/netI 0.0742 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 110921 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 25.000 _diffrn_reflns_theta_min 1.502 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.616 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.65858 _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 colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.469 _exptl_crystal_description block _exptl_crystal_F_000 2608 _exptl_crystal_size_max 0.201 _exptl_crystal_size_mid 0.109 _exptl_crystal_size_min 0.062 _refine_diff_density_max 3.648 _refine_diff_density_min -2.229 _refine_diff_density_rms 0.152 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1449 _refine_ls_number_reflns 20237 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.1215 _refine_ls_R_factor_gt 0.0811 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1487P)^2^+9.5240P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2120 _refine_ls_wR_factor_ref 0.2553 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13424 _reflns_number_total 20237 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob00610k2.cif _cod_data_source_block cmrv-sk-969_mo _cod_database_code 7159909 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.906 _shelx_estimated_absorpt_t_min 0.737 _reflns_odcompleteness_completeness 92.58 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 31.12 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(O5) \\sim Ueq, Uanis(S1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001 3.a Ternary CH refined with riding coordinates: C010(H010), C013(H013), C017(H017), C01D(H01D), C01K(H01K), C01U(H01U), C025(H025), C02K(H02K) 3.b Secondary CH2 refined with riding coordinates: C01N(H01A,H01B), C01T(H01C,H01E), C022(H02C,H02D), C02D(H02A,H02B) 3.c Aromatic/amide H refined with riding coordinates: N00L(H00L), N00M(H00M), N00N(H00N), N00Q(H00Q), C01G(H01G), C01O(H01O), C01P(H01P), C01S(H01S), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C024(H024), C026(H026), C028(H028), C029(H029), C02C(H02E), C02E(H02G), C02F(H02F), C02I(H02I), C02L(H02L), C02N(H02N), C02P(H02P), C02Q(H02Q), C02R(H02R), C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02Y(H02Y), C02Z(H02Z), C030(H030), C031(H031), C032(H032), C036(H036), C038(H038), C039(H039), C03A(H03A), C03C(H03C), C03D(H03D), C03E(H03E), C03G(H03G), C03H(H03H), C03I(H03I), C03K(H03K), C03L(H03L), C03M(H03M), C03N(H03N), C03O(H03O), C03P(H03P), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T), C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y), C03Z(H03Z), C040(H040), C041(H041), C042(H042), C043(H043), C044(H044), C045(H045), C046(H046), C047(H047) 3.d Idealised Me refined as rotating group: C048(H04A,H04B,H04C), C049(H04G,H04H,H04I), C04A(H04J,H04K,H04L), C04B(H04D, H04E,H04F), C04C(H04M,H04N,H04O), C04F(H04P,H04Q,H04R), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C) ; _shelx_res_file ; cmrv-sk-969_mo.res created by SHELXL-2014/7 TITL cmrv-sk-969_mo_a.res in P-1 REM Old TITL CMRV-SK-969_Mo in P-1 REM SHELXT solution in P-1 REM R1 0.315, Rweak 0.021, Alpha 0.056, Orientation as input REM Formula found by SHELXT: C127 N10 O20 Br4 CELL 0.71073 13.7999 15.4016 27.5518 87.085 81.887 82.628 ZERR 2 0.0004 0.0004 0.0008 0.002 0.002 0.002 LATT 1 SFAC C H Br N O S UNIT 248 216 8 16 32 16 ISOR 0.001 0.001 O5 S1 L.S. 100 PLAN 14 SIZE 0.062 0.109 0.201 TEMP -123.15 BOND $H list 4 fmap 2 53 acta OMIT -3 50 OMIT 1 -5 5 OMIT -2 -4 4 OMIT 1 2 1 OMIT 0 1 2 OMIT 1 0 1 OMIT 0 2 2 OMIT 0 -1 2 REM REM REM WGHT 0.148700 9.524000 FVAR 0.14953 BR01 3 0.068300 -0.332618 -0.006180 11.00000 0.04777 0.04101 = 0.04383 -0.00838 -0.00013 -0.02571 BR02 3 0.414186 -0.041856 0.224193 11.00000 0.04454 0.02520 = 0.05795 -0.01385 0.01001 -0.00669 BR03 3 0.578978 -0.338664 0.502035 11.00000 0.05189 0.04433 = 0.04266 -0.00727 0.00334 -0.03123 BR04 3 0.025073 1.049936 0.262105 11.00000 0.05140 0.02624 = 0.07039 -0.01255 0.01422 0.00072 S005 6 0.192833 0.664313 0.184877 11.00000 0.02010 0.01863 = 0.01532 0.00143 0.00456 -0.00407 S006 6 0.297940 0.341257 0.314290 11.00000 0.01973 0.01750 = 0.01581 0.00111 0.00376 -0.00417 S007 6 0.840123 -0.061245 0.569014 11.00000 0.02862 0.01519 = 0.01808 0.00350 -0.00496 -0.00309 S008 6 0.327239 -0.060803 0.068116 11.00000 0.02819 0.01585 = 0.01776 0.00552 -0.00503 -0.00336 S009 6 0.755003 0.777016 0.342037 11.00000 0.03270 0.02819 = 0.03419 -0.00684 -0.00248 -0.00800 S00A 6 0.737835 0.223888 0.155592 11.00000 0.04213 0.03097 = 0.04421 -0.00369 -0.00661 -0.00569 S00B 6 0.460290 -0.019705 0.422499 11.00000 0.04546 0.04900 = 0.03608 -0.00229 -0.00360 -0.00263 O00D 5 0.226576 0.615663 0.297114 11.00000 0.01643 0.02156 = 0.02142 0.00071 -0.00267 -0.00766 O00E 5 0.422181 0.617594 0.090787 11.00000 0.02796 0.01771 = 0.01587 0.00505 -0.00817 -0.00488 O00F 5 0.266668 0.387027 0.201909 11.00000 0.01715 0.02253 = 0.01775 -0.00080 -0.00383 -0.00543 O00G 5 0.070822 0.383004 0.406811 11.00000 0.02820 0.01625 = 0.01826 0.00388 -0.00485 -0.00483 O00H 5 0.938456 -0.060794 0.454817 11.00000 0.03044 0.01301 = 0.02202 0.00151 -0.00097 0.00263 O00I 5 1.016964 0.201858 0.351727 11.00000 0.02783 0.01394 = 0.02070 0.00044 0.00277 -0.00337 O00J 5 0.438750 -0.065634 -0.044163 11.00000 0.03222 0.01511 = 0.02279 -0.00198 -0.00047 -0.00054 O00K 5 0.532137 0.198236 -0.146389 11.00000 0.03110 0.01550 = 0.01942 0.00311 0.00452 -0.00313 N00L 4 0.450979 0.623986 0.168646 11.00000 0.01453 0.01026 = 0.01645 0.00143 -0.00092 -0.00361 AFIX 43 H00L 2 0.471573 0.675283 0.160825 11.00000 -1.20000 AFIX 0 N00M 4 0.465037 0.233935 -0.069334 11.00000 0.02186 0.00926 = 0.01647 -0.00030 0.00026 -0.00334 AFIX 43 H00M 2 0.488773 0.284480 -0.074440 11.00000 -1.20000 AFIX 0 N00N 4 0.039994 0.378275 0.328561 11.00000 0.01463 0.01345 = 0.01789 0.00163 0.00076 -0.00578 AFIX 43 H00N 2 0.017261 0.327729 0.335946 11.00000 -1.20000 AFIX 0 O00O 5 0.834782 0.752540 0.300822 11.00000 0.02725 0.04641 = 0.04153 0.01140 0.00066 -0.00506 N00P 4 0.401840 0.462239 0.192599 11.00000 0.01460 0.01572 = 0.00933 0.00112 -0.00023 -0.00176 N00Q 4 0.956595 0.236754 0.429941 11.00000 0.01914 0.01119 = 0.02073 -0.00134 -0.00033 -0.00225 AFIX 43 H00Q 2 0.979484 0.287597 0.424287 11.00000 -1.20000 AFIX 0 N00R 4 0.090749 0.540395 0.305823 11.00000 0.01356 0.01322 = 0.01347 -0.00179 0.00143 -0.00471 O00S 5 -0.202969 0.360585 0.269980 11.00000 0.01789 0.02810 = 0.07399 -0.00325 -0.00754 -0.00843 N00T 4 0.385085 0.081607 -0.053122 11.00000 0.02476 0.01154 = 0.01116 -0.00049 -0.00162 -0.00190 N00U 4 0.878611 0.084705 0.448040 11.00000 0.02079 0.01392 = 0.01236 -0.00011 0.00139 -0.00630 O00V 5 0.695766 0.643935 0.224207 11.00000 0.02512 0.02949 = 0.07833 -0.01147 -0.01130 -0.00978 O00W 5 0.655984 0.239299 0.197405 11.00000 0.03233 0.05276 = 0.04902 0.01669 -0.00534 -0.00660 O00X 5 0.751937 0.426475 0.476164 11.00000 0.05854 0.01367 = 0.10551 -0.00142 -0.03153 0.00913 O00Y 5 0.253613 0.424361 -0.025818 11.00000 0.06037 0.01459 = 0.09958 -0.00174 -0.03874 0.01031 C00Z 1 0.333803 0.415214 0.217977 11.00000 0.01279 0.00722 = 0.01738 -0.00313 -0.00050 0.00193 C010 1 0.447062 0.595193 0.220694 11.00000 0.01973 0.01094 = 0.01123 0.00126 -0.00034 0.00038 AFIX 13 H010 2 0.379897 0.614493 0.238309 11.00000 -1.20000 AFIX 0 C011 1 0.020888 0.578562 0.391469 11.00000 0.01734 0.01536 = 0.01643 -0.00392 -0.00370 -0.00058 C012 1 0.473354 0.468043 0.318839 11.00000 0.01922 0.01630 = 0.01281 0.00553 -0.00064 -0.00552 C013 1 0.909801 0.219851 0.480791 11.00000 0.01701 0.00981 = 0.01476 0.00513 -0.00231 -0.00277 AFIX 13 H013 2 0.961375 0.192847 0.500946 11.00000 -1.20000 AFIX 0 C014 1 0.475031 0.422067 0.107959 11.00000 0.01431 0.01813 = 0.01017 0.00019 -0.00204 -0.00281 C015 1 0.255637 0.151276 0.070206 11.00000 0.02191 0.01075 = 0.02218 0.00154 0.00378 -0.00283 C016 1 0.431042 0.454272 0.273789 11.00000 0.01400 0.01225 = 0.01498 0.00147 0.00032 0.00393 C017 1 0.045172 0.408003 0.277121 11.00000 0.01366 0.01433 = 0.01634 0.00037 -0.00369 -0.00132 AFIX 13 H017 2 0.112567 0.388869 0.259712 11.00000 -1.20000 AFIX 0 C018 1 0.331134 0.237453 0.286908 11.00000 0.02184 0.02230 = 0.01575 0.00461 -0.00374 -0.00214 C019 1 0.065821 0.418969 0.365869 11.00000 0.00973 0.01386 = 0.01876 -0.00342 0.00289 -0.00124 C01A 1 0.020168 0.536638 0.179556 11.00000 0.02287 0.01475 = 0.01711 0.01010 -0.00501 -0.00652 C01B 1 0.772157 -0.136805 0.545427 11.00000 0.01987 0.01931 = 0.01409 -0.00362 0.00086 -0.00205 C01C 1 0.427088 0.581543 0.132397 11.00000 0.01271 0.01280 = 0.01976 -0.00068 0.00273 0.00293 C01D 1 0.412628 0.217541 -0.019772 11.00000 0.01884 0.01559 = 0.01846 0.00083 -0.00251 -0.00607 AFIX 13 H01D 2 0.461307 0.190444 0.001957 11.00000 -1.20000 AFIX 0 C01E 1 0.893222 0.006278 0.471961 11.00000 0.01305 0.01712 = 0.01592 0.00125 -0.00318 -0.00197 C01F 1 0.766290 0.148793 0.574937 11.00000 0.02464 0.01031 = 0.01692 0.00180 0.00052 -0.00766 C01G 1 0.055446 0.784474 0.238626 11.00000 0.01732 0.02069 = 0.02548 0.00552 -0.00385 -0.00429 AFIX 43 H01G 2 0.017583 0.737462 0.247817 11.00000 -1.20000 AFIX 0 C01H 1 0.146499 0.769287 0.209110 11.00000 0.02227 0.01906 = 0.01600 0.00348 -0.00147 -0.00380 C01I 1 0.158458 0.587946 0.280851 11.00000 0.01268 0.01284 = 0.01759 -0.00304 -0.00104 0.00193 C01J 1 0.262802 -0.135670 0.042709 11.00000 0.02510 0.01500 = 0.01567 0.00249 0.00401 0.00199 C01K 1 0.405229 0.487646 0.140881 11.00000 0.01496 0.01856 = 0.00624 -0.00071 -0.00090 -0.00490 AFIX 13 H01K 2 0.337446 0.485960 0.132340 11.00000 -1.20000 AFIX 0 C01L 1 0.306873 0.105601 0.025973 11.00000 0.01572 0.01507 = 0.01259 0.00064 -0.00122 -0.00587 C01M 1 0.061676 0.549733 0.225024 11.00000 0.01389 0.01707 = 0.01545 0.00155 -0.00006 0.00133 C01N 1 0.523228 0.638068 0.243046 11.00000 0.02068 0.01649 = 0.01679 -0.00228 -0.00264 -0.00714 AFIX 23 H01A 2 0.514423 0.701856 0.235376 11.00000 -1.20000 H01B 2 0.512017 0.629443 0.279162 11.00000 -1.20000 AFIX 0 C01O 1 0.201119 0.838462 0.195207 11.00000 0.02420 0.02451 = 0.02266 -0.00359 0.00336 -0.00756 AFIX 43 H01O 2 0.263879 0.828307 0.175844 11.00000 -1.20000 AFIX 0 C01P 1 0.423602 0.214226 0.260673 11.00000 0.01788 0.02314 = 0.02076 0.00049 -0.00099 -0.00403 AFIX 43 H01P 2 0.470432 0.255068 0.255946 11.00000 -1.20000 AFIX 0 C01Q 1 0.358968 0.406439 0.269170 11.00000 0.01101 0.01372 = 0.01341 -0.00311 0.00393 0.00126 C01R 1 0.393258 0.003351 -0.027988 11.00000 0.02108 0.01235 = 0.02416 0.00169 -0.00429 -0.00555 C01S 1 -0.080981 0.541443 0.290974 11.00000 0.01538 0.01446 = 0.01251 0.00170 0.00076 -0.00114 AFIX 43 H01S 2 -0.097294 0.599585 0.302057 11.00000 -1.20000 AFIX 0 C01T 1 -0.030623 0.366406 0.253918 11.00000 0.01778 0.01814 = 0.01569 -0.00031 0.00110 -0.00600 AFIX 23 H01C 2 -0.018200 0.375641 0.217866 11.00000 -1.20000 H01E 2 -0.022287 0.302484 0.261202 11.00000 -1.20000 AFIX 0 C01U 1 0.087923 0.513579 0.357990 11.00000 0.01235 0.01795 = 0.01435 0.00277 -0.00198 -0.00504 AFIX 13 H01U 2 0.156206 0.514336 0.366074 11.00000 -1.20000 AFIX 0 C01V 1 0.832930 0.155825 0.479583 11.00000 0.02030 0.01158 = 0.01346 -0.00025 -0.00086 -0.00198 C01W 1 0.466548 0.494788 0.223669 11.00000 0.02041 0.01161 = 0.01237 -0.00167 -0.00177 -0.00461 C01X 1 0.573244 0.460974 0.207363 11.00000 0.01769 0.01710 = 0.01467 -0.00114 0.00291 0.00147 AFIX 43 H01X 2 0.589457 0.402537 0.196734 11.00000 -1.20000 AFIX 0 C01Y 1 0.023695 0.667826 0.381148 11.00000 0.02426 0.01643 = 0.02461 -0.00256 0.00125 -0.00205 AFIX 43 H01Y 2 0.064913 0.686051 0.352883 11.00000 -1.20000 AFIX 0 C01Z 1 0.245356 0.197816 -0.043293 11.00000 0.02098 0.01932 = 0.01634 0.00260 -0.01023 -0.00497 AFIX 43 H01Z 2 0.204362 0.162397 -0.056307 11.00000 -1.20000 AFIX 0 C020 1 0.664117 -0.178603 0.492330 11.00000 0.02299 0.02788 = 0.02237 -0.00078 -0.00275 -0.00679 AFIX 43 H020 2 0.629079 -0.166330 0.464975 11.00000 -1.20000 AFIX 0 C021 1 0.335870 0.153756 -0.023005 11.00000 0.02214 0.01251 = 0.01193 0.00063 0.00033 -0.00098 C022 1 0.863550 0.307559 0.501760 11.00000 0.02218 0.01593 = 0.02159 -0.00733 0.00374 -0.00243 AFIX 23 H02C 2 0.913590 0.348983 0.496868 11.00000 -1.20000 H02D 2 0.843991 0.299409 0.537515 11.00000 -1.20000 AFIX 0 C023 1 0.133847 0.596844 0.229665 11.00000 0.01761 0.01294 = 0.01257 -0.00114 0.00230 0.00051 C024 1 0.262080 0.176977 0.294905 11.00000 0.02052 0.02321 = 0.02119 -0.00245 0.00281 -0.00784 AFIX 43 H024 2 0.198737 0.192938 0.312769 11.00000 -1.20000 AFIX 0 C025 1 0.917565 0.102088 0.396849 11.00000 0.01493 0.01666 = 0.01775 -0.00090 -0.00124 -0.00439 AFIX 13 H025 2 0.969307 0.052266 0.386843 11.00000 -1.20000 AFIX 0 C026 1 0.471463 0.333585 0.118383 11.00000 0.02587 0.01948 = 0.02207 -0.00099 0.00029 -0.00320 AFIX 43 H026 2 0.427438 0.315882 0.145700 11.00000 -1.20000 AFIX 0 C027 1 0.025817 0.508645 0.274902 11.00000 0.01712 0.00978 = 0.01429 0.00024 -0.00200 -0.00101 C028 1 0.569721 0.432649 0.324482 11.00000 0.02007 0.02954 = 0.01800 0.00746 -0.00296 -0.00090 AFIX 43 H028 2 0.609506 0.399778 0.299116 11.00000 -1.20000 AFIX 0 C029 1 0.161525 0.197778 0.071366 11.00000 0.02640 0.02256 = 0.02648 0.00068 -0.00094 -0.00761 AFIX 43 H029 2 0.127998 0.199641 0.043423 11.00000 -1.20000 AFIX 0 C02A 1 0.811089 0.106613 0.528953 11.00000 0.01312 0.01853 = 0.01402 0.00147 -0.00568 -0.00418 C02B 1 0.968505 0.185119 0.391749 11.00000 0.01772 0.01626 = 0.01683 0.00151 0.00277 -0.00516 C02C 1 0.673038 0.197258 0.580503 11.00000 0.02260 0.02137 = 0.02900 0.00140 0.00158 -0.00148 AFIX 43 H02E 2 0.636143 0.205376 0.553657 11.00000 -1.20000 AFIX 0 C02D 1 0.364850 0.305296 0.000224 11.00000 0.03235 0.01817 = 0.01786 -0.00237 -0.00098 -0.00850 AFIX 23 H02A 2 0.343038 0.297501 0.035806 11.00000 -1.20000 H02B 2 0.414943 0.346658 -0.003855 11.00000 -1.20000 AFIX 0 C02E 1 0.739152 0.200192 0.462239 11.00000 0.02050 0.02506 = 0.01631 -0.00099 -0.00227 -0.00296 AFIX 43 H02G 2 0.695525 0.164676 0.451410 11.00000 -1.20000 AFIX 0 C02F 1 0.262870 -0.218185 0.064830 11.00000 0.02602 0.01895 = 0.02053 0.00161 0.00276 0.00406 AFIX 43 H02F 2 0.302210 -0.234229 0.090272 11.00000 -1.20000 AFIX 0 C02G 1 0.480531 0.180942 -0.107243 11.00000 0.01966 0.01361 = 0.01514 0.00519 -0.00042 0.00185 C02H 1 0.628166 0.600718 0.224028 11.00000 0.02248 0.01743 = 0.02355 -0.00257 -0.00476 0.00187 C02I 1 0.719807 -0.117382 0.506330 11.00000 0.02465 0.01532 = 0.02983 0.00527 -0.00207 -0.00260 AFIX 43 H02I 2 0.721778 -0.062512 0.489066 11.00000 -1.20000 AFIX 0 C02J 1 0.838187 0.102986 0.363582 11.00000 0.02524 0.02554 = 0.01413 -0.00333 0.00516 -0.00550 C02K 1 0.433135 0.096397 -0.103239 11.00000 0.02911 0.01619 = 0.00736 -0.00362 0.00364 -0.00418 AFIX 13 H02K 2 0.487920 0.047513 -0.109753 11.00000 -1.20000 AFIX 0 C02L 1 0.303419 0.147965 0.111846 11.00000 0.03206 0.02412 = 0.01339 -0.00261 -0.00499 -0.00445 AFIX 43 H02L 2 0.366621 0.115205 0.111875 11.00000 -1.20000 AFIX 0 C02M 1 0.150930 -0.254270 0.012461 11.00000 0.02310 0.02380 = 0.02732 -0.00479 0.00781 -0.00900 C02N 1 0.770563 -0.217803 0.570324 11.00000 0.03210 0.01360 = 0.01853 0.00427 0.00298 -0.00019 AFIX 43 H02N 2 0.808226 -0.231263 0.596646 11.00000 -1.20000 AFIX 0 C02O 1 0.337106 0.020720 0.022056 11.00000 0.02319 0.01803 = 0.01595 0.00448 -0.00455 -0.00701 C02P 1 -0.153064 0.492597 0.290295 11.00000 0.02284 0.01630 = 0.01923 0.00260 0.00002 0.00442 AFIX 43 H02P 2 -0.218601 0.516416 0.302118 11.00000 -1.20000 AFIX 0 C02Q 1 0.447943 0.131373 0.241281 11.00000 0.02500 0.02158 = 0.02387 -0.00129 -0.00121 -0.00148 AFIX 43 H02Q 2 0.510200 0.116033 0.222238 11.00000 -1.20000 AFIX 0 C02R 1 0.714577 0.287472 0.461414 11.00000 0.02366 0.02603 = 0.02230 0.00320 -0.00336 0.00316 AFIX 43 H02R 2 0.655441 0.310699 0.448994 11.00000 -1.20000 AFIX 0 O02S 5 0.536380 -0.095020 0.413837 11.00000 0.05708 0.07453 = 0.06690 0.00242 -0.03224 0.01976 C02T 1 -0.077771 0.569529 0.174188 11.00000 0.02345 0.02957 = 0.02316 0.01011 -0.00115 -0.00186 AFIX 43 H02T 2 -0.118902 0.600402 0.199924 11.00000 -1.20000 AFIX 0 C02U 1 0.714911 -0.278372 0.557088 11.00000 0.03543 0.01508 = 0.01980 -0.00077 0.00827 -0.00625 AFIX 43 H02U 2 0.714056 -0.333569 0.574078 11.00000 -1.20000 AFIX 0 C02V 1 0.644689 0.510504 0.207481 11.00000 0.01970 0.02062 = 0.02280 -0.00169 0.00026 0.00174 AFIX 43 H02V 2 0.710343 0.486232 0.196212 11.00000 -1.20000 AFIX 0 C02W 1 0.220318 0.284755 -0.043741 11.00000 0.02245 0.02830 = 0.02591 0.00339 0.00080 0.00889 AFIX 43 H02W 2 0.162636 0.308293 -0.057369 11.00000 -1.20000 AFIX 0 C02X 1 -0.136119 0.403500 0.272114 11.00000 0.01898 0.01944 = 0.02948 0.00196 -0.01133 -0.00167 C02Y 1 0.539311 0.446372 0.067081 11.00000 0.04020 0.01860 = 0.02585 0.00602 0.00743 -0.00401 AFIX 43 H02Y 2 0.543074 0.506646 0.058957 11.00000 -1.20000 AFIX 0 C02Z 1 0.530452 0.270028 0.090013 11.00000 0.03021 0.01346 = 0.02678 -0.00310 -0.00282 0.00150 AFIX 43 H02Z 2 0.527730 0.209719 0.098425 11.00000 -1.20000 AFIX 0 C030 1 0.416475 0.514696 0.356393 11.00000 0.03343 0.02807 = 0.01858 -0.00022 -0.00582 -0.00082 AFIX 43 H030 2 0.350594 0.538224 0.353009 11.00000 -1.20000 AFIX 0 C031 1 0.079169 0.492479 0.141464 11.00000 0.02895 0.02614 = 0.02095 -0.00535 -0.00442 0.00411 AFIX 43 H031 2 0.145362 0.469844 0.144746 11.00000 -1.20000 AFIX 0 C032 1 -0.039322 0.553517 0.433427 11.00000 0.04084 0.01962 = 0.02094 -0.00322 0.01024 -0.00183 AFIX 43 H032 2 -0.042880 0.493138 0.441307 11.00000 -1.20000 AFIX 0 C033 1 0.364822 0.091759 -0.140966 11.00000 0.02614 0.02092 = 0.01286 -0.00187 0.00109 -0.00391 C034 1 0.277647 0.345226 -0.024220 11.00000 0.03599 0.01934 = 0.02899 0.00075 -0.00925 0.00489 C035 1 0.660011 -0.258025 0.518652 11.00000 0.02783 0.02193 = 0.02472 -0.00815 0.00574 -0.00608 C036 1 0.020311 0.867858 0.254498 11.00000 0.02467 0.02722 = 0.02455 0.00061 0.00328 0.00231 AFIX 43 H036 2 -0.040304 0.877889 0.275684 11.00000 -1.20000 AFIX 0 C037 1 0.773181 0.347748 0.478375 11.00000 0.02725 0.02848 = 0.03392 -0.00401 -0.00534 0.00198 C038 1 -0.091238 0.705091 0.452522 11.00000 0.02868 0.02509 = 0.02725 -0.00885 -0.00230 0.00077 AFIX 43 H038 2 -0.129636 0.747891 0.473174 11.00000 -1.20000 AFIX 0 C039 1 0.207578 -0.112902 0.004352 11.00000 0.02923 0.01691 = 0.02901 0.00582 -0.00111 -0.00237 AFIX 43 H039 2 0.207819 -0.056447 -0.011219 11.00000 -1.20000 AFIX 0 C03A 1 0.817947 0.137750 0.615613 11.00000 0.02599 0.02964 = 0.02416 -0.00398 -0.00484 -0.00796 AFIX 43 H03A 2 0.881064 0.104100 0.612835 11.00000 -1.20000 AFIX 0 C03B 1 0.843543 0.021324 0.523649 11.00000 0.01836 0.01446 = 0.02035 0.00279 -0.00149 -0.00504 C03C 1 -0.053977 0.513090 0.093079 11.00000 0.04284 0.02999 = 0.02532 0.00810 -0.02176 -0.00910 AFIX 43 H03C 2 -0.079143 0.505393 0.063428 11.00000 -1.20000 AFIX 0 C03D 1 -0.032085 0.730596 0.411060 11.00000 0.02955 0.01989 = 0.02753 -0.00383 -0.00499 -0.00015 AFIX 43 H03D 2 -0.029584 0.791058 0.403023 11.00000 -1.20000 AFIX 0 C03E 1 0.117272 0.240792 0.112702 11.00000 0.02967 0.03233 = 0.03658 -0.00605 0.00686 0.00627 AFIX 43 H03E 2 0.053081 0.271913 0.113284 11.00000 -1.20000 AFIX 0 C03F 1 0.073833 0.936224 0.239367 11.00000 0.04050 0.01424 = 0.03316 -0.00205 -0.00251 -0.00071 C03G 1 0.593040 0.294706 0.049567 11.00000 0.02755 0.02502 = 0.02976 -0.01299 0.00445 0.00397 AFIX 43 H03G 2 0.632709 0.251631 0.029559 11.00000 -1.20000 AFIX 0 C03H 1 0.315983 0.166472 -0.162128 11.00000 0.03805 0.02508 = 0.01750 0.00103 -0.00115 -0.00412 AFIX 43 H03H 2 0.325551 0.223015 -0.152869 11.00000 -1.20000 AFIX 0 C03I 1 -0.113539 0.556468 0.131087 11.00000 0.02900 0.04238 = 0.02737 0.01188 -0.01232 -0.01382 AFIX 43 H03I 2 -0.180020 0.577627 0.127562 11.00000 -1.20000 AFIX 0 C03J 1 0.379947 0.071440 0.250158 11.00000 0.03324 0.01843 = 0.02484 -0.00468 0.00482 -0.00256 C03K 1 0.152353 -0.172589 -0.011059 11.00000 0.02975 0.03110 = 0.02543 0.00223 -0.00847 -0.00432 AFIX 43 H03K 2 0.115627 -0.157661 -0.037609 11.00000 -1.20000 AFIX 0 C03L 1 0.287391 0.093043 0.276338 11.00000 0.03218 0.02065 = 0.02799 -0.00688 0.00350 -0.01220 AFIX 43 H03L 2 0.241596 0.051308 0.281627 11.00000 -1.20000 AFIX 0 C03M 1 0.206349 -0.277884 0.050425 11.00000 0.03147 0.01893 = 0.02203 0.00242 0.01036 -0.00090 AFIX 43 H03M 2 0.205537 -0.334076 0.066275 11.00000 -1.20000 AFIX 0 C03N 1 0.607077 0.445969 0.367684 11.00000 0.02661 0.04336 = 0.02993 0.02068 -0.01447 -0.01077 AFIX 43 H03N 2 0.672800 0.422645 0.371528 11.00000 -1.20000 AFIX 0 C03O 1 0.800775 0.178091 0.339382 11.00000 0.03805 0.02844 = 0.02270 0.00078 -0.00950 -0.00487 AFIX 43 H03O 2 0.826098 0.231825 0.342311 11.00000 -1.20000 AFIX 0 C03P 1 0.258856 0.192133 0.152691 11.00000 0.03953 0.04322 = 0.02221 -0.00817 -0.00350 -0.00875 AFIX 43 H03P 2 0.292122 0.190587 0.180708 11.00000 -1.20000 AFIX 0 C03Q 1 0.163498 0.922229 0.209752 11.00000 0.02794 0.03081 = 0.03912 -0.00268 0.01019 -0.00616 AFIX 43 H03Q 2 0.199360 0.970094 0.199361 11.00000 -1.20000 AFIX 0 C03R 1 0.348594 0.010591 -0.154531 11.00000 0.03649 0.02469 = 0.02935 -0.00113 -0.00707 -0.01114 AFIX 43 H03R 2 0.378222 -0.040461 -0.138947 11.00000 -1.20000 AFIX 0 C03S 1 0.549485 0.492486 0.404563 11.00000 0.05111 0.03060 = 0.02947 0.00397 -0.02196 -0.01583 AFIX 43 H03S 2 0.575051 0.500595 0.434047 11.00000 -1.20000 AFIX 0 C03T 1 -0.094478 0.616906 0.463948 11.00000 0.04459 0.03167 = 0.02101 -0.00571 0.01241 0.00205 AFIX 43 H03T 2 -0.134529 0.599314 0.492780 11.00000 -1.20000 AFIX 0 C03U 1 0.634189 0.233550 0.625119 11.00000 0.03163 0.02638 = 0.04419 -0.01210 0.01824 -0.00254 AFIX 43 H03U 2 0.570595 0.266393 0.628546 11.00000 -1.20000 AFIX 0 C03V 1 0.454681 0.527477 0.398966 11.00000 0.05162 0.03132 = 0.02357 -0.01110 -0.00914 0.00586 AFIX 43 H03V 2 0.415318 0.560507 0.424391 11.00000 -1.20000 AFIX 0 C03W 1 0.040955 0.481346 0.098180 11.00000 0.05193 0.03160 = 0.02411 -0.00696 -0.01208 0.00389 AFIX 43 H03W 2 0.081632 0.451296 0.072002 11.00000 -1.20000 AFIX 0 C03X 1 0.799409 0.025829 0.359610 11.00000 0.04177 0.02366 = 0.02882 -0.00036 -0.01337 -0.00855 AFIX 43 H03X 2 0.824120 -0.026277 0.376075 11.00000 -1.20000 AFIX 0 C03Y 1 0.687405 0.098241 0.306460 11.00000 0.03713 0.04700 = 0.03046 -0.00255 -0.01726 -0.01240 AFIX 43 H03Y 2 0.636648 0.096297 0.286702 11.00000 -1.20000 AFIX 0 C03Z 1 0.241807 0.076200 -0.210334 11.00000 0.04049 0.05771 = 0.03460 0.00004 -0.01172 -0.01045 AFIX 43 H03Z 2 0.199616 0.070232 -0.234072 11.00000 -1.20000 AFIX 0 C040 1 0.723088 0.025121 0.330998 11.00000 0.05409 0.03554 = 0.04488 -0.00507 -0.01606 -0.01719 AFIX 43 H040 2 0.695723 -0.027837 0.328748 11.00000 -1.20000 AFIX 0 C041 1 0.778497 0.174897 0.659305 11.00000 0.05319 0.04577 = 0.02229 -0.00971 -0.00527 -0.01613 AFIX 43 H041 2 0.815230 0.167498 0.686219 11.00000 -1.20000 AFIX 0 C042 1 0.290387 0.001890 -0.190172 11.00000 0.04226 0.04602 = 0.03378 -0.00786 -0.00765 -0.01691 AFIX 43 H042 2 0.283640 -0.054477 -0.200806 11.00000 -1.20000 AFIX 0 C043 1 0.165742 0.239068 0.153601 11.00000 0.04205 0.03800 = 0.03361 -0.01652 0.01170 -0.00614 AFIX 43 H043 2 0.135538 0.269704 0.181973 11.00000 -1.20000 AFIX 0 C044 1 0.686453 0.222786 0.664829 11.00000 0.05176 0.04173 = 0.03609 -0.02473 0.01907 -0.01636 AFIX 43 H044 2 0.659327 0.247960 0.695302 11.00000 -1.20000 AFIX 0 C045 1 0.253222 0.158187 -0.196815 11.00000 0.05049 0.04536 = 0.02488 0.00819 -0.01410 -0.00588 AFIX 43 H045 2 0.219019 0.208683 -0.210790 11.00000 -1.20000 AFIX 0 C046 1 0.725642 0.174800 0.310608 11.00000 0.04147 0.04287 = 0.02616 0.00871 -0.01357 -0.00924 AFIX 43 H046 2 0.700829 0.226387 0.293722 11.00000 -1.20000 AFIX 0 C047 1 0.597480 0.383167 0.038387 11.00000 0.04091 0.03376 = 0.03091 -0.00141 0.01841 0.00112 AFIX 43 H047 2 0.640925 0.400495 0.010736 11.00000 -1.20000 AFIX 0 C048 1 0.640954 0.799467 0.316096 11.00000 0.02412 0.03939 = 0.04761 -0.01445 0.00127 -0.00767 AFIX 137 H04A 2 0.642765 0.852140 0.294643 11.00000 -1.50000 H04B 2 0.585639 0.808822 0.342559 11.00000 -1.50000 H04C 2 0.632558 0.749624 0.297008 11.00000 -1.50000 AFIX 0 C049 1 0.850122 0.193192 0.182797 11.00000 0.03567 0.05005 = 0.07934 -0.00368 -0.01013 -0.00498 AFIX 137 H04G 2 0.851846 0.232253 0.209571 11.00000 -1.50000 H04H 2 0.907386 0.198125 0.157820 11.00000 -1.50000 H04I 2 0.851800 0.132614 0.195697 11.00000 -1.50000 AFIX 0 C04A 1 0.766525 0.327916 0.133107 11.00000 0.05610 0.04468 = 0.04546 -0.00107 0.01238 -0.00482 AFIX 137 H04J 2 0.710613 0.359060 0.118501 11.00000 -1.50000 H04K 2 0.824836 0.321115 0.108164 11.00000 -1.50000 H04L 2 0.780094 0.361473 0.160143 11.00000 -1.50000 AFIX 0 C04B 1 0.726762 0.677891 0.372799 11.00000 0.06361 0.05181 = 0.03377 -0.00039 0.00743 -0.01841 AFIX 137 H04D 2 0.706015 0.639859 0.349754 11.00000 -1.50000 H04E 2 0.673290 0.690540 0.399844 11.00000 -1.50000 H04F 2 0.785335 0.648357 0.385841 11.00000 -1.50000 AFIX 0 C04C 1 0.424585 0.013874 0.364660 11.00000 0.05259 0.06719 = 0.04432 0.01382 -0.01076 0.00529 AFIX 137 H04M 2 0.483428 0.020444 0.340971 11.00000 -1.50000 H04N 2 0.382254 0.070061 0.367453 11.00000 -1.50000 H04O 2 0.388270 -0.030260 0.353477 11.00000 -1.50000 AFIX 0 C04F 1 0.525722 0.069705 0.428175 11.00000 0.07290 0.11986 = 0.10712 -0.03077 0.00971 -0.04128 AFIX 137 H04P 2 0.553281 0.063428 0.459236 11.00000 -1.50000 H04Q 2 0.480867 0.124392 0.427614 11.00000 -1.50000 H04R 2 0.579338 0.070925 0.400824 11.00000 -1.50000 AFIX 0 S1 6 0.928417 -0.038304 0.106094 11.00000 0.09567 0.09883 = 0.10790 0.00307 -0.00925 -0.00962 C2 1 1.033346 0.018210 0.090283 11.00000 0.03631 0.05957 = 0.13085 -0.02330 -0.01155 -0.01431 AFIX 137 H2A 2 1.073670 0.010951 0.117114 11.00000 -1.50000 H2B 2 1.011912 0.080620 0.084641 11.00000 -1.50000 H2C 2 1.072385 -0.005741 0.060364 11.00000 -1.50000 AFIX 0 C3 1 0.983530 -0.149159 0.115389 11.00000 0.05321 0.06172 = 0.05255 0.00847 -0.01053 0.01596 AFIX 137 H3A 2 1.041648 -0.161839 0.090796 11.00000 -1.50000 H3B 2 0.935633 -0.189584 0.112151 11.00000 -1.50000 H3C 2 1.003332 -0.156442 0.148285 11.00000 -1.50000 AFIX 0 O5 5 0.900759 -0.047147 0.056252 11.00000 0.16085 0.15883 = 0.15999 -0.00431 -0.02312 -0.02141 HKLF 4 REM cmrv-sk-969_mo_a.res in P-1 REM R1 = 0.0811 for 13424 Fo > 4sig(Fo) and 0.1215 for all 20237 data REM 1449 parameters refined using 12 restraints END WGHT 0.1331 12.8664 REM Highest difference peak 3.648, deepest hole -2.229, 1-sigma level 0.152 Q1 1 0.0849 1.0411 0.2802 11.00000 0.05 3.65 Q2 1 0.9822 -0.0740 0.0673 11.00000 0.05 3.09 Q3 1 0.4766 -0.0516 0.2411 11.00000 0.05 2.85 Q4 1 0.8551 -0.0222 0.0777 11.00000 0.05 2.42 Q5 1 0.9372 -0.0355 0.1237 11.00000 0.05 1.12 Q6 1 0.5770 0.0425 0.3978 11.00000 0.05 1.11 Q7 1 0.9284 -0.0652 0.0363 11.00000 0.05 0.99 Q8 1 0.7635 0.2758 0.1806 11.00000 0.05 0.84 Q9 1 0.9852 0.0207 0.1179 11.00000 0.05 0.67 Q10 1 0.9380 0.0977 0.0920 11.00000 0.05 0.59 Q11 1 0.2518 -0.1262 0.0340 11.00000 0.05 0.57 Q12 1 0.1943 0.2133 0.1591 11.00000 0.05 0.57 Q13 1 0.2622 0.1386 0.0791 11.00000 0.05 0.57 Q14 1 0.1047 0.9187 0.2581 11.00000 0.05 0.56 ; _shelx_res_checksum 81662 _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 - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.513 _oxdiff_exptl_absorpt_empirical_full_min 0.713 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Br01 Br 0.06830(6) -0.33262(5) -0.00618(3) 0.0428(2) Uani 1 1 d . . . . . Br02 Br 0.41419(6) -0.04186(4) 0.22419(3) 0.0436(2) Uani 1 1 d . . . . . Br03 Br 0.57898(6) -0.33866(5) 0.50204(3) 0.0448(2) Uani 1 1 d . . . . . Br04 Br 0.02507(6) 1.04994(5) 0.26211(3) 0.0516(3) Uani 1 1 d . . . . . S005 S 0.19283(10) 0.66431(9) 0.18488(5) 0.0186(3) Uani 1 1 d . . . . . S006 S 0.29794(10) 0.34126(9) 0.31429(5) 0.0182(3) Uani 1 1 d . . . . . S007 S 0.84012(11) -0.06125(9) 0.56901(5) 0.0206(3) Uani 1 1 d . . . . . S008 S 0.32724(11) -0.06080(9) 0.06812(5) 0.0206(3) Uani 1 1 d . . . . . S009 S 0.75500(13) 0.77702(11) 0.34204(6) 0.0313(4) Uani 1 1 d . . . . . S00A S 0.73783(14) 0.22389(12) 0.15559(7) 0.0388(4) Uani 1 1 d . . . . . S00B S 0.46029(15) -0.01971(13) 0.42250(7) 0.0439(5) Uani 1 1 d . . . . . O00D O 0.2266(3) 0.6157(2) 0.29711(14) 0.0194(9) Uani 1 1 d . . . . . O00E O 0.4222(3) 0.6176(2) 0.09079(13) 0.0200(9) Uani 1 1 d . . . . . O00F O 0.2667(3) 0.3870(2) 0.20191(13) 0.0187(9) Uani 1 1 d . . . . . O00G O 0.0708(3) 0.3830(2) 0.40681(14) 0.0207(9) Uani 1 1 d . . . . . O00H O 0.9385(3) -0.0608(2) 0.45482(14) 0.0226(9) Uani 1 1 d . . . . . O00I O 1.0170(3) 0.2019(2) 0.35173(14) 0.0214(9) Uani 1 1 d . . . . . O00J O 0.4388(3) -0.0656(2) -0.04416(14) 0.0238(9) Uani 1 1 d . . . . . O00K O 0.5321(3) 0.1982(2) -0.14639(14) 0.0229(9) Uani 1 1 d . . . . . N00L N 0.4510(3) 0.6240(3) 0.16865(16) 0.0137(10) Uani 1 1 d . . . . . H00L H 0.4716 0.6753 0.1608 0.016 Uiso 1 1 calc R . . . . N00M N 0.4650(3) 0.2339(3) -0.06933(16) 0.0160(10) Uani 1 1 d . . . . . H00M H 0.4888 0.2845 -0.0744 0.019 Uiso 1 1 calc R . . . . N00N N 0.0400(3) 0.3783(3) 0.32856(16) 0.0153(10) Uani 1 1 d . . . . . H00N H 0.0173 0.3277 0.3359 0.018 Uiso 1 1 calc R . . . . O00O O 0.8348(3) 0.7525(3) 0.30082(17) 0.0393(12) Uani 1 1 d . . . . . N00P N 0.4018(3) 0.4622(3) 0.19260(15) 0.0134(9) Uani 1 1 d . . . . . N00Q N 0.9566(3) 0.2368(3) 0.42994(16) 0.0172(10) Uani 1 1 d . . . . . H00Q H 0.9795 0.2876 0.4243 0.021 Uiso 1 1 calc R . . . . N00R N 0.0907(3) 0.5404(3) 0.30582(16) 0.0134(10) Uani 1 1 d . . . . . O00S O -0.2030(3) 0.3606(3) 0.26998(19) 0.0393(12) Uani 1 1 d . . . . . N00T N 0.3851(3) 0.0816(3) -0.05312(16) 0.0159(10) Uani 1 1 d . . . . . N00U N 0.8786(3) 0.0847(3) 0.44804(16) 0.0157(10) Uani 1 1 d . . . . . O00V O 0.6958(3) 0.6439(3) 0.2242(2) 0.0430(13) Uani 1 1 d . . . . . O00W O 0.6560(4) 0.2393(3) 0.19741(19) 0.0452(13) Uani 1 1 d . . . . . O00X O 0.7519(4) 0.4265(3) 0.4762(2) 0.0585(16) Uani 1 1 d . . . . . O00Y O 0.2536(4) 0.4244(3) -0.0258(2) 0.0568(16) Uani 1 1 d . . . . . C00Z C 0.3338(4) 0.4152(3) 0.21798(19) 0.0128(11) Uani 1 1 d . . . . . C010 C 0.4471(4) 0.5952(3) 0.22069(19) 0.0144(11) Uani 1 1 d . . . . . H010 H 0.3799 0.6145 0.2383 0.017 Uiso 1 1 calc R . . . . C011 C 0.0209(4) 0.5786(3) 0.3915(2) 0.0162(12) Uani 1 1 d . . . . . C012 C 0.4734(4) 0.4680(4) 0.31884(19) 0.0162(12) Uani 1 1 d . . . . . C013 C 0.9098(4) 0.2199(3) 0.48079(19) 0.0139(11) Uani 1 1 d . . . . . H013 H 0.9614 0.1928 0.5009 0.017 Uiso 1 1 calc R . . . . C014 C 0.4750(4) 0.4221(3) 0.10796(19) 0.0141(11) Uani 1 1 d . . . . . C015 C 0.2556(4) 0.1513(3) 0.0702(2) 0.0189(12) Uani 1 1 d . . . . . C016 C 0.4310(4) 0.4543(3) 0.27379(19) 0.0145(12) Uani 1 1 d . . . . . C017 C 0.0452(4) 0.4080(3) 0.27712(19) 0.0147(11) Uani 1 1 d . . . . . H017 H 0.1126 0.3889 0.2597 0.018 Uiso 1 1 calc R . . . . C018 C 0.3311(4) 0.2375(4) 0.2869(2) 0.0201(13) Uani 1 1 d . . . . . C019 C 0.0658(4) 0.4190(3) 0.3659(2) 0.0145(12) Uani 1 1 d . . . . . C01A C 0.0202(4) 0.5366(4) 0.1796(2) 0.0180(12) Uani 1 1 d . . . . . C01B C 0.7722(4) -0.1368(4) 0.5454(2) 0.0180(12) Uani 1 1 d . . . . . C01C C 0.4271(4) 0.5815(3) 0.1324(2) 0.0160(12) Uani 1 1 d . . . . . C01D C 0.4126(4) 0.2175(3) -0.0198(2) 0.0173(12) Uani 1 1 d . . . . . H01D H 0.4613 0.1904 0.0020 0.021 Uiso 1 1 calc R . . . . C01E C 0.8932(4) 0.0063(4) 0.47196(19) 0.0153(12) Uani 1 1 d . . . . . C01F C 0.7663(4) 0.1488(3) 0.5749(2) 0.0172(12) Uani 1 1 d . . . . . C01G C 0.0554(4) 0.7845(4) 0.2386(2) 0.0211(13) Uani 1 1 d . . . . . H01G H 0.0176 0.7375 0.2478 0.025 Uiso 1 1 calc R . . . . C01H C 0.1465(4) 0.7693(4) 0.2091(2) 0.0192(12) Uani 1 1 d . . . . . C01I C 0.1585(4) 0.5879(3) 0.2809(2) 0.0147(11) Uani 1 1 d . . . . . C01J C 0.2628(4) -0.1357(4) 0.0427(2) 0.0197(13) Uani 1 1 d . . . . . C01K C 0.4052(4) 0.4876(3) 0.14088(18) 0.0130(11) Uani 1 1 d . . . . . H01K H 0.3374 0.4860 0.1323 0.016 Uiso 1 1 calc R . . . . C01L C 0.3069(4) 0.1056(3) 0.02597(19) 0.0142(11) Uani 1 1 d . . . . . C01M C 0.0617(4) 0.5497(3) 0.22502(19) 0.0160(12) Uani 1 1 d . . . . . C01N C 0.5232(4) 0.6381(4) 0.2430(2) 0.0175(12) Uani 1 1 d . . . . . H01A H 0.5144 0.7019 0.2354 0.021 Uiso 1 1 calc R . . . . H01B H 0.5120 0.6294 0.2792 0.021 Uiso 1 1 calc R . . . . C01O C 0.2011(5) 0.8385(4) 0.1952(2) 0.0239(13) Uani 1 1 d . . . . . H01O H 0.2639 0.8283 0.1758 0.029 Uiso 1 1 calc R . . . . C01P C 0.4236(4) 0.2142(4) 0.2607(2) 0.0207(13) Uani 1 1 d . . . . . H01P H 0.4704 0.2551 0.2559 0.025 Uiso 1 1 calc R . . . . C01Q C 0.3590(4) 0.4064(3) 0.26917(19) 0.0134(11) Uani 1 1 d . . . . . C01R C 0.3933(4) 0.0034(4) -0.0280(2) 0.0188(12) Uani 1 1 d . . . . . C01S C -0.0810(4) 0.5414(3) 0.29097(19) 0.0145(11) Uani 1 1 d . . . . . H01S H -0.0973 0.5996 0.3021 0.017 Uiso 1 1 calc R . . . . C01T C -0.0306(4) 0.3664(4) 0.2539(2) 0.0172(12) Uani 1 1 d . . . . . H01C H -0.0182 0.3756 0.2179 0.021 Uiso 1 1 calc R . . . . H01E H -0.0223 0.3025 0.2612 0.021 Uiso 1 1 calc R . . . . C01U C 0.0879(4) 0.5136(3) 0.35799(19) 0.0147(11) Uani 1 1 d . . . . . H01U H 0.1562 0.5143 0.3661 0.018 Uiso 1 1 calc R . . . . C01V C 0.8329(4) 0.1558(3) 0.47958(19) 0.0153(12) Uani 1 1 d . . . . . C01W C 0.4665(4) 0.4948(3) 0.22367(19) 0.0146(11) Uani 1 1 d . . . . . C01X C 0.5732(4) 0.4610(4) 0.20736(19) 0.0173(12) Uani 1 1 d . . . . . H01X H 0.5895 0.4025 0.1967 0.021 Uiso 1 1 calc R . . . . C01Y C 0.0237(4) 0.6678(4) 0.3811(2) 0.0222(13) Uani 1 1 d . . . . . H01Y H 0.0649 0.6861 0.3529 0.027 Uiso 1 1 calc R . . . . C01Z C 0.2454(4) 0.1978(4) -0.0433(2) 0.0180(12) Uani 1 1 d . . . . . H01Z H 0.2044 0.1624 -0.0563 0.022 Uiso 1 1 calc R . . . . C020 C 0.6641(4) -0.1786(4) 0.4923(2) 0.0241(13) Uani 1 1 d . . . . . H020 H 0.6291 -0.1663 0.4650 0.029 Uiso 1 1 calc R . . . . C021 C 0.3359(4) 0.1538(3) -0.02300(19) 0.0159(12) Uani 1 1 d . . . . . C022 C 0.8636(4) 0.3076(4) 0.5018(2) 0.0203(13) Uani 1 1 d . . . . . H02C H 0.9136 0.3490 0.4969 0.024 Uiso 1 1 calc R . . . . H02D H 0.8440 0.2994 0.5375 0.024 Uiso 1 1 calc R . . . . C023 C 0.1338(4) 0.5968(3) 0.22967(19) 0.0150(12) Uani 1 1 d . . . . . C024 C 0.2621(4) 0.1770(4) 0.2949(2) 0.0217(13) Uani 1 1 d . . . . . H024 H 0.1987 0.1929 0.3128 0.026 Uiso 1 1 calc R . . . . C025 C 0.9176(4) 0.1021(4) 0.3968(2) 0.0163(12) Uani 1 1 d . . . . . H025 H 0.9693 0.0523 0.3868 0.020 Uiso 1 1 calc R . . . . C026 C 0.4715(4) 0.3336(4) 0.1184(2) 0.0228(13) Uani 1 1 d . . . . . H026 H 0.4274 0.3159 0.1457 0.027 Uiso 1 1 calc R . . . . C027 C 0.0258(4) 0.5086(3) 0.27490(19) 0.0138(11) Uani 1 1 d . . . . . C028 C 0.5697(4) 0.4326(4) 0.3245(2) 0.0230(13) Uani 1 1 d . . . . . H028 H 0.6095 0.3998 0.2991 0.028 Uiso 1 1 calc R . . . . C029 C 0.1615(5) 0.1978(4) 0.0714(2) 0.0250(14) Uani 1 1 d . . . . . H029 H 0.1280 0.1996 0.0434 0.030 Uiso 1 1 calc R . . . . C02A C 0.8111(4) 0.1066(3) 0.52895(19) 0.0147(11) Uani 1 1 d . . . . . C02B C 0.9685(4) 0.1851(4) 0.3917(2) 0.0172(12) Uani 1 1 d . . . . . C02C C 0.6730(4) 0.1973(4) 0.5805(2) 0.0250(14) Uani 1 1 d . . . . . H02E H 0.6361 0.2054 0.5537 0.030 Uiso 1 1 calc R . . . . C02D C 0.3649(5) 0.3053(4) 0.0002(2) 0.0225(13) Uani 1 1 d . . . . . H02A H 0.3430 0.2975 0.0358 0.027 Uiso 1 1 calc R . . . . H02B H 0.4149 0.3467 -0.0039 0.027 Uiso 1 1 calc R . . . . C02E C 0.7392(4) 0.2002(4) 0.4622(2) 0.0206(13) Uani 1 1 d . . . . . H02G H 0.6955 0.1647 0.4514 0.025 Uiso 1 1 calc R . . . . C02F C 0.2629(4) -0.2182(4) 0.0648(2) 0.0231(13) Uani 1 1 d . . . . . H02F H 0.3022 -0.2342 0.0903 0.028 Uiso 1 1 calc R . . . . C02G C 0.4805(4) 0.1809(3) -0.1072(2) 0.0169(12) Uani 1 1 d . . . . . C02H C 0.6282(4) 0.6007(4) 0.2240(2) 0.0213(13) Uani 1 1 d . . . . . C02I C 0.7198(4) -0.1174(4) 0.5063(2) 0.0236(13) Uani 1 1 d . . . . . H02I H 0.7218 -0.0625 0.4891 0.028 Uiso 1 1 calc R . . . . C02J C 0.8382(4) 0.1030(4) 0.3636(2) 0.0221(13) Uani 1 1 d . . . . . C02K C 0.4331(4) 0.0964(4) -0.10324(19) 0.0179(12) Uani 1 1 d . . . . . H02K H 0.4879 0.0475 -0.1098 0.021 Uiso 1 1 calc R . . . . C02L C 0.3034(5) 0.1480(4) 0.1118(2) 0.0229(13) Uani 1 1 d . . . . . H02L H 0.3666 0.1152 0.1119 0.027 Uiso 1 1 calc R . . . . C02M C 0.1509(4) -0.2543(4) 0.0125(2) 0.0252(14) Uani 1 1 d . . . . . C02N C 0.7706(5) -0.2178(4) 0.5703(2) 0.0224(13) Uani 1 1 d . . . . . H02N H 0.8082 -0.2313 0.5966 0.027 Uiso 1 1 calc R . . . . C02O C 0.3371(4) 0.0207(4) 0.0221(2) 0.0187(12) Uani 1 1 d . . . . . C02P C -0.1531(4) 0.4926(4) 0.2903(2) 0.0204(13) Uani 1 1 d . . . . . H02P H -0.2186 0.5164 0.3021 0.025 Uiso 1 1 calc R . . . . C02Q C 0.4479(5) 0.1314(4) 0.2413(2) 0.0238(13) Uani 1 1 d . . . . . H02Q H 0.5102 0.1160 0.2222 0.029 Uiso 1 1 calc R . . . . C02R C 0.7146(4) 0.2875(4) 0.4614(2) 0.0247(14) Uani 1 1 d . . . . . H02R H 0.6554 0.3107 0.4490 0.030 Uiso 1 1 calc R . . . . O02S O 0.5364(4) -0.0950(4) 0.4138(2) 0.0665(17) Uani 1 1 d . . . . . C02T C -0.0778(4) 0.5695(4) 0.1742(2) 0.0261(14) Uani 1 1 d . . . . . H02T H -0.1189 0.6004 0.1999 0.031 Uiso 1 1 calc R . . . . C02U C 0.7149(5) -0.2784(4) 0.5571(2) 0.0243(14) Uani 1 1 d . . . . . H02U H 0.7141 -0.3336 0.5741 0.029 Uiso 1 1 calc R . . . . C02V C 0.6447(4) 0.5105(4) 0.2075(2) 0.0217(13) Uani 1 1 d . . . . . H02V H 0.7103 0.4862 0.1962 0.026 Uiso 1 1 calc R . . . . C02W C 0.2203(5) 0.2848(4) -0.0437(2) 0.0272(14) Uani 1 1 d . . . . . H02W H 0.1626 0.3083 -0.0574 0.033 Uiso 1 1 calc R . . . . C02X C -0.1361(4) 0.4035(4) 0.2721(2) 0.0220(13) Uani 1 1 d . . . . . C02Y C 0.5393(5) 0.4464(4) 0.0671(2) 0.0296(15) Uani 1 1 d . . . . . H02Y H 0.5431 0.5066 0.0590 0.035 Uiso 1 1 calc R . . . . C02Z C 0.5305(5) 0.2700(4) 0.0900(2) 0.0239(13) Uani 1 1 d . . . . . H02Z H 0.5277 0.2097 0.0984 0.029 Uiso 1 1 calc R . . . . C030 C 0.4165(5) 0.5147(4) 0.3564(2) 0.0267(14) Uani 1 1 d . . . . . H030 H 0.3506 0.5382 0.3530 0.032 Uiso 1 1 calc R . . . . C031 C 0.0792(5) 0.4925(4) 0.1415(2) 0.0257(14) Uani 1 1 d . . . . . H031 H 0.1454 0.4698 0.1447 0.031 Uiso 1 1 calc R . . . . C032 C -0.0393(5) 0.5535(4) 0.4334(2) 0.0286(15) Uani 1 1 d . . . . . H032 H -0.0429 0.4931 0.4413 0.034 Uiso 1 1 calc R . . . . C033 C 0.3648(4) 0.0918(4) -0.1410(2) 0.0202(13) Uani 1 1 d . . . . . C034 C 0.2776(5) 0.3452(4) -0.0242(2) 0.0284(15) Uani 1 1 d . . . . . C035 C 0.6600(5) -0.2580(4) 0.5187(2) 0.0252(14) Uani 1 1 d . . . . . C036 C 0.0203(5) 0.8679(4) 0.2545(2) 0.0267(14) Uani 1 1 d . . . . . H036 H -0.0403 0.8779 0.2757 0.032 Uiso 1 1 calc R . . . . C037 C 0.7732(5) 0.3477(4) 0.4784(2) 0.0301(15) Uani 1 1 d . . . . . C038 C -0.0912(5) 0.7051(4) 0.4525(2) 0.0272(14) Uani 1 1 d . . . . . H038 H -0.1296 0.7479 0.4732 0.033 Uiso 1 1 calc R . . . . C039 C 0.2076(5) -0.1129(4) 0.0044(2) 0.0256(14) Uani 1 1 d . . . . . H039 H 0.2078 -0.0564 -0.0112 0.031 Uiso 1 1 calc R . . . . C03A C 0.8179(5) 0.1377(4) 0.6156(2) 0.0260(14) Uani 1 1 d . . . . . H03A H 0.8811 0.1041 0.6128 0.031 Uiso 1 1 calc R . . . . C03B C 0.8435(4) 0.0213(4) 0.5236(2) 0.0177(12) Uani 1 1 d . . . . . C03C C -0.0540(5) 0.5131(4) 0.0931(2) 0.0310(16) Uani 1 1 d . . . . . H03C H -0.0791 0.5054 0.0634 0.037 Uiso 1 1 calc R . . . . C03D C -0.0321(5) 0.7306(4) 0.4111(2) 0.0257(14) Uani 1 1 d . . . . . H03D H -0.0296 0.7911 0.4030 0.031 Uiso 1 1 calc R . . . . C03E C 0.1173(5) 0.2408(4) 0.1127(2) 0.0347(16) Uani 1 1 d . . . . . H03E H 0.0531 0.2719 0.1133 0.042 Uiso 1 1 calc R . . . . C03F C 0.0738(5) 0.9362(4) 0.2394(2) 0.0297(15) Uani 1 1 d . . . . . C03G C 0.5930(5) 0.2947(4) 0.0496(2) 0.0285(15) Uani 1 1 d . . . . . H03G H 0.6327 0.2516 0.0296 0.034 Uiso 1 1 calc R . . . . C03H C 0.3160(5) 0.1665(4) -0.1621(2) 0.0272(14) Uani 1 1 d . . . . . H03H H 0.3256 0.2230 -0.1529 0.033 Uiso 1 1 calc R . . . . C03I C -0.1135(5) 0.5565(4) 0.1311(2) 0.0317(16) Uani 1 1 d . . . . . H03I H -0.1800 0.5776 0.1276 0.038 Uiso 1 1 calc R . . . . C03J C 0.3799(5) 0.0714(4) 0.2502(2) 0.0263(14) Uani 1 1 d . . . . . C03K C 0.1524(5) -0.1726(4) -0.0111(2) 0.0284(14) Uani 1 1 d . . . . . H03K H 0.1156 -0.1577 -0.0376 0.034 Uiso 1 1 calc R . . . . C03L C 0.2874(5) 0.0930(4) 0.2763(2) 0.0267(14) Uani 1 1 d . . . . . H03L H 0.2416 0.0513 0.2816 0.032 Uiso 1 1 calc R . . . . C03M C 0.2063(5) -0.2779(4) 0.0504(2) 0.0258(14) Uani 1 1 d . . . . . H03M H 0.2055 -0.3341 0.0663 0.031 Uiso 1 1 calc R . . . . C03N C 0.6071(5) 0.4460(4) 0.3677(2) 0.0325(16) Uani 1 1 d . . . . . H03N H 0.6728 0.4226 0.3715 0.039 Uiso 1 1 calc R . . . . C03O C 0.8008(5) 0.1781(4) 0.3394(2) 0.0292(15) Uani 1 1 d . . . . . H03O H 0.8261 0.2318 0.3423 0.035 Uiso 1 1 calc R . . . . C03P C 0.2589(5) 0.1921(5) 0.1527(2) 0.0345(16) Uani 1 1 d . . . . . H03P H 0.2921 0.1906 0.1807 0.041 Uiso 1 1 calc R . . . . C03Q C 0.1635(5) 0.9222(4) 0.2098(2) 0.0338(16) Uani 1 1 d . . . . . H03Q H 0.1994 0.9701 0.1994 0.041 Uiso 1 1 calc R . . . . C03R C 0.3486(5) 0.0106(4) -0.1545(2) 0.0293(15) Uani 1 1 d . . . . . H03R H 0.3782 -0.0405 -0.1389 0.035 Uiso 1 1 calc R . . . . C03S C 0.5495(5) 0.4925(4) 0.4046(2) 0.0347(17) Uani 1 1 d . . . . . H03S H 0.5751 0.5006 0.4340 0.042 Uiso 1 1 calc R . . . . C03T C -0.0945(5) 0.6169(4) 0.4639(2) 0.0345(16) Uani 1 1 d . . . . . H03T H -0.1345 0.5993 0.4928 0.041 Uiso 1 1 calc R . . . . C03U C 0.6342(5) 0.2335(4) 0.6251(3) 0.0360(17) Uani 1 1 d . . . . . H03U H 0.5706 0.2664 0.6285 0.043 Uiso 1 1 calc R . . . . C03V C 0.4547(5) 0.5275(4) 0.3990(2) 0.0357(17) Uani 1 1 d . . . . . H03V H 0.4153 0.5605 0.4244 0.043 Uiso 1 1 calc R . . . . C03W C 0.0410(6) 0.4813(4) 0.0982(2) 0.0358(17) Uani 1 1 d . . . . . H03W H 0.0816 0.4513 0.0720 0.043 Uiso 1 1 calc R . . . . C03X C 0.7994(5) 0.0258(4) 0.3596(2) 0.0302(15) Uani 1 1 d . . . . . H03X H 0.8241 -0.0263 0.3761 0.036 Uiso 1 1 calc R . . . . C03Y C 0.6874(5) 0.0982(5) 0.3065(2) 0.0363(17) Uani 1 1 d . . . . . H03Y H 0.6366 0.0963 0.2867 0.044 Uiso 1 1 calc R . . . . C03Z C 0.2418(6) 0.0762(5) -0.2103(3) 0.0433(19) Uani 1 1 d . . . . . H03Z H 0.1996 0.0702 -0.2341 0.052 Uiso 1 1 calc R . . . . C040 C 0.7231(6) 0.0251(5) 0.3310(3) 0.0428(19) Uani 1 1 d . . . . . H040 H 0.6957 -0.0278 0.3287 0.051 Uiso 1 1 calc R . . . . C041 C 0.7785(6) 0.1749(5) 0.6593(2) 0.0392(18) Uani 1 1 d . . . . . H041 H 0.8152 0.1675 0.6862 0.047 Uiso 1 1 calc R . . . . C042 C 0.2904(5) 0.0019(5) -0.1902(2) 0.0392(17) Uani 1 1 d . . . . . H042 H 0.2836 -0.0545 -0.2008 0.047 Uiso 1 1 calc R . . . . C043 C 0.1657(5) 0.2391(5) 0.1536(3) 0.0389(18) Uani 1 1 d . . . . . H043 H 0.1355 0.2697 0.1820 0.047 Uiso 1 1 calc R . . . . C044 C 0.6865(6) 0.2228(5) 0.6648(3) 0.044(2) Uani 1 1 d . . . . . H044 H 0.6593 0.2480 0.6953 0.053 Uiso 1 1 calc R . . . . C045 C 0.2532(6) 0.1582(5) -0.1968(2) 0.0397(18) Uani 1 1 d . . . . . H045 H 0.2190 0.2087 -0.2108 0.048 Uiso 1 1 calc R . . . . C046 C 0.7256(5) 0.1748(5) 0.3106(2) 0.0359(17) Uani 1 1 d . . . . . H046 H 0.7008 0.2264 0.2937 0.043 Uiso 1 1 calc R . . . . C047 C 0.5975(5) 0.3832(4) 0.0384(2) 0.0379(17) Uani 1 1 d . . . . . H047 H 0.6409 0.4005 0.0107 0.046 Uiso 1 1 calc R . . . . C048 C 0.6410(5) 0.7995(5) 0.3161(3) 0.0369(17) Uani 1 1 d . . . . . H04A H 0.6428 0.8521 0.2946 0.055 Uiso 1 1 calc GR . . . . H04B H 0.5856 0.8088 0.3426 0.055 Uiso 1 1 calc GR . . . . H04C H 0.6326 0.7496 0.2970 0.055 Uiso 1 1 calc GR . . . . C049 C 0.8501(6) 0.1932(5) 0.1828(3) 0.055(2) Uani 1 1 d . . . . . H04G H 0.8518 0.2323 0.2096 0.082 Uiso 1 1 calc GR . . . . H04H H 0.9074 0.1981 0.1578 0.082 Uiso 1 1 calc GR . . . . H04I H 0.8518 0.1326 0.1957 0.082 Uiso 1 1 calc GR . . . . C04A C 0.7665(6) 0.3279(5) 0.1331(3) 0.051(2) Uani 1 1 d . . . . . H04J H 0.7106 0.3591 0.1185 0.076 Uiso 1 1 calc GR . . . . H04K H 0.8248 0.3211 0.1082 0.076 Uiso 1 1 calc GR . . . . H04L H 0.7801 0.3615 0.1601 0.076 Uiso 1 1 calc GR . . . . C04B C 0.7268(6) 0.6779(5) 0.3728(3) 0.050(2) Uani 1 1 d . . . . . H04D H 0.7060 0.6399 0.3498 0.075 Uiso 1 1 calc GR . . . . H04E H 0.6733 0.6905 0.3998 0.075 Uiso 1 1 calc GR . . . . H04F H 0.7853 0.6484 0.3858 0.075 Uiso 1 1 calc GR . . . . C04C C 0.4246(6) 0.0139(6) 0.3647(3) 0.056(2) Uani 1 1 d . . . . . H04M H 0.4834 0.0204 0.3410 0.084 Uiso 1 1 calc GR . . . . H04N H 0.3823 0.0701 0.3675 0.084 Uiso 1 1 calc GR . . . . H04O H 0.3883 -0.0303 0.3535 0.084 Uiso 1 1 calc GR . . . . C04F C 0.5257(8) 0.0697(8) 0.4282(4) 0.099(4) Uani 1 1 d . . . . . H04P H 0.5533 0.0634 0.4592 0.148 Uiso 1 1 calc GR . . . . H04Q H 0.4809 0.1244 0.4276 0.148 Uiso 1 1 calc GR . . . . H04R H 0.5793 0.0709 0.4008 0.148 Uiso 1 1 calc GR . . . . S1 S 0.9284(3) -0.0383(2) 0.10609(13) 0.1017(10) Uani 1 1 d . U . . . C2 C 1.0333(6) 0.0182(6) 0.0903(4) 0.074(3) Uani 1 1 d . . . . . H2A H 1.0737 0.0110 0.1171 0.111 Uiso 1 1 calc GR . . . . H2B H 1.0119 0.0806 0.0846 0.111 Uiso 1 1 calc GR . . . . H2C H 1.0724 -0.0057 0.0604 0.111 Uiso 1 1 calc GR . . . . C3 C 0.9835(6) -0.1492(5) 0.1154(3) 0.058(2) Uani 1 1 d . . . . . H3A H 1.0416 -0.1618 0.0908 0.087 Uiso 1 1 calc GR . . . . H3B H 0.9356 -0.1896 0.1122 0.087 Uiso 1 1 calc GR . . . . H3C H 1.0033 -0.1564 0.1483 0.087 Uiso 1 1 calc GR . . . . O5 O 0.9008(9) -0.0471(7) 0.0563(4) 0.160(4) Uani 1 1 d . U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br01 0.0478(5) 0.0410(4) 0.0438(4) -0.0084(3) -0.0001(4) -0.0257(4) Br02 0.0445(5) 0.0252(4) 0.0580(5) -0.0139(3) 0.0100(4) -0.0067(3) Br03 0.0519(5) 0.0443(5) 0.0427(4) -0.0073(3) 0.0033(4) -0.0312(4) Br04 0.0514(5) 0.0262(4) 0.0704(6) -0.0125(4) 0.0142(4) 0.0007(3) S005 0.0201(8) 0.0186(7) 0.0153(7) 0.0014(6) 0.0046(6) -0.0041(6) S006 0.0197(8) 0.0175(7) 0.0158(7) 0.0011(6) 0.0038(6) -0.0042(6) S007 0.0286(8) 0.0152(7) 0.0181(7) 0.0035(6) -0.0050(6) -0.0031(6) S008 0.0282(8) 0.0158(7) 0.0178(7) 0.0055(6) -0.0050(6) -0.0034(6) S009 0.0327(9) 0.0282(9) 0.0342(9) -0.0068(7) -0.0025(7) -0.0080(7) S00A 0.0421(11) 0.0310(10) 0.0442(11) -0.0037(8) -0.0066(9) -0.0057(8) S00B 0.0455(12) 0.0490(12) 0.0361(10) -0.0023(9) -0.0036(9) -0.0026(9) O00D 0.016(2) 0.022(2) 0.021(2) 0.0007(17) -0.0027(17) -0.0077(17) O00E 0.028(2) 0.018(2) 0.016(2) 0.0051(16) -0.0082(17) -0.0049(17) O00F 0.017(2) 0.023(2) 0.018(2) -0.0008(16) -0.0038(17) -0.0054(17) O00G 0.028(2) 0.016(2) 0.018(2) 0.0039(17) -0.0049(17) -0.0048(17) O00H 0.030(2) 0.013(2) 0.022(2) 0.0015(17) -0.0010(18) 0.0026(17) O00I 0.028(2) 0.014(2) 0.021(2) 0.0004(16) 0.0028(18) -0.0034(17) O00J 0.032(2) 0.015(2) 0.023(2) -0.0020(17) -0.0005(19) -0.0005(18) O00K 0.031(2) 0.015(2) 0.019(2) 0.0031(16) 0.0045(18) -0.0031(17) N00L 0.015(2) 0.010(2) 0.016(2) 0.0014(18) -0.0009(19) -0.0036(18) N00M 0.022(3) 0.009(2) 0.016(2) -0.0003(18) 0.000(2) -0.0033(19) N00N 0.015(2) 0.013(2) 0.018(2) 0.0016(19) 0.0008(19) -0.0058(18) O00O 0.027(3) 0.046(3) 0.042(3) 0.011(2) 0.001(2) -0.005(2) N00P 0.015(2) 0.016(2) 0.009(2) 0.0011(18) -0.0002(18) -0.0018(18) N00Q 0.019(3) 0.011(2) 0.021(3) -0.0013(19) 0.000(2) -0.0022(19) N00R 0.014(2) 0.013(2) 0.013(2) -0.0018(18) 0.0014(18) -0.0047(18) O00S 0.018(2) 0.028(3) 0.074(4) -0.003(2) -0.008(2) -0.008(2) N00T 0.025(3) 0.012(2) 0.011(2) -0.0005(18) -0.002(2) -0.0019(19) N00U 0.021(3) 0.014(2) 0.012(2) -0.0001(18) 0.0014(19) -0.0063(19) O00V 0.025(3) 0.029(3) 0.078(4) -0.011(2) -0.011(3) -0.010(2) O00W 0.032(3) 0.053(3) 0.049(3) 0.017(3) -0.005(2) -0.007(2) O00X 0.059(4) 0.014(3) 0.106(5) -0.001(3) -0.032(3) 0.009(2) O00Y 0.060(4) 0.015(3) 0.100(5) -0.002(3) -0.039(3) 0.010(2) C00Z 0.013(3) 0.007(3) 0.017(3) -0.003(2) -0.001(2) 0.002(2) C010 0.020(3) 0.011(3) 0.011(3) 0.001(2) 0.000(2) 0.000(2) C011 0.017(3) 0.015(3) 0.016(3) -0.004(2) -0.004(2) -0.001(2) C012 0.019(3) 0.016(3) 0.013(3) 0.006(2) -0.001(2) -0.006(2) C013 0.017(3) 0.010(3) 0.015(3) 0.005(2) -0.002(2) -0.003(2) C014 0.014(3) 0.018(3) 0.010(3) 0.000(2) -0.002(2) -0.003(2) C015 0.022(3) 0.011(3) 0.022(3) 0.002(2) 0.004(2) -0.003(2) C016 0.014(3) 0.012(3) 0.015(3) 0.001(2) 0.000(2) 0.004(2) C017 0.014(3) 0.014(3) 0.016(3) 0.000(2) -0.004(2) -0.001(2) C018 0.022(3) 0.022(3) 0.016(3) 0.005(2) -0.004(2) -0.002(2) C019 0.010(3) 0.014(3) 0.019(3) -0.003(2) 0.003(2) -0.001(2) C01A 0.023(3) 0.015(3) 0.017(3) 0.010(2) -0.005(2) -0.007(2) C01B 0.020(3) 0.019(3) 0.014(3) -0.004(2) 0.001(2) -0.002(2) C01C 0.013(3) 0.013(3) 0.020(3) -0.001(2) 0.003(2) 0.003(2) C01D 0.019(3) 0.016(3) 0.018(3) 0.001(2) -0.003(2) -0.006(2) C01E 0.013(3) 0.017(3) 0.016(3) 0.001(2) -0.003(2) -0.002(2) C01F 0.025(3) 0.010(3) 0.017(3) 0.002(2) 0.001(2) -0.008(2) C01G 0.017(3) 0.021(3) 0.025(3) 0.006(2) -0.004(2) -0.004(2) C01H 0.022(3) 0.019(3) 0.016(3) 0.003(2) -0.001(2) -0.004(2) C01I 0.013(3) 0.013(3) 0.018(3) -0.003(2) -0.001(2) 0.002(2) C01J 0.025(3) 0.015(3) 0.016(3) 0.002(2) 0.004(2) 0.002(2) C01K 0.015(3) 0.019(3) 0.006(3) -0.001(2) -0.001(2) -0.005(2) C01L 0.016(3) 0.015(3) 0.013(3) 0.001(2) -0.001(2) -0.006(2) C01M 0.014(3) 0.017(3) 0.015(3) 0.002(2) 0.000(2) 0.001(2) C01N 0.021(3) 0.016(3) 0.017(3) -0.002(2) -0.003(2) -0.007(2) C01O 0.024(3) 0.025(3) 0.023(3) -0.004(3) 0.003(3) -0.008(3) C01P 0.018(3) 0.023(3) 0.021(3) 0.000(2) -0.001(2) -0.004(2) C01Q 0.011(3) 0.014(3) 0.013(3) -0.003(2) 0.004(2) 0.001(2) C01R 0.021(3) 0.012(3) 0.024(3) 0.002(2) -0.004(2) -0.006(2) C01S 0.015(3) 0.014(3) 0.013(3) 0.002(2) 0.001(2) -0.001(2) C01T 0.018(3) 0.018(3) 0.016(3) 0.000(2) 0.001(2) -0.006(2) C01U 0.012(3) 0.018(3) 0.014(3) 0.003(2) -0.002(2) -0.005(2) C01V 0.020(3) 0.012(3) 0.013(3) 0.000(2) -0.001(2) -0.002(2) C01W 0.020(3) 0.012(3) 0.012(3) -0.002(2) -0.002(2) -0.005(2) C01X 0.018(3) 0.017(3) 0.015(3) -0.001(2) 0.003(2) 0.001(2) C01Y 0.024(3) 0.016(3) 0.025(3) -0.003(2) 0.001(3) -0.002(2) C01Z 0.021(3) 0.019(3) 0.016(3) 0.003(2) -0.010(2) -0.005(2) C020 0.023(3) 0.028(3) 0.022(3) -0.001(3) -0.003(3) -0.007(3) C021 0.022(3) 0.013(3) 0.012(3) 0.001(2) 0.000(2) -0.001(2) C022 0.022(3) 0.016(3) 0.022(3) -0.007(2) 0.004(2) -0.002(2) C023 0.018(3) 0.013(3) 0.013(3) -0.001(2) 0.002(2) 0.001(2) C024 0.021(3) 0.023(3) 0.021(3) -0.002(2) 0.003(2) -0.008(2) C025 0.015(3) 0.017(3) 0.018(3) -0.001(2) -0.001(2) -0.004(2) C026 0.026(3) 0.019(3) 0.022(3) -0.001(2) 0.000(3) -0.003(2) C027 0.017(3) 0.010(3) 0.014(3) 0.000(2) -0.002(2) -0.001(2) C028 0.020(3) 0.030(3) 0.018(3) 0.007(3) -0.003(2) -0.001(3) C029 0.026(3) 0.023(3) 0.026(3) 0.001(3) -0.001(3) -0.008(3) C02A 0.013(3) 0.019(3) 0.014(3) 0.001(2) -0.006(2) -0.004(2) C02B 0.018(3) 0.016(3) 0.017(3) 0.002(2) 0.003(2) -0.005(2) C02C 0.023(3) 0.021(3) 0.029(3) 0.001(3) 0.002(3) -0.001(3) C02D 0.032(4) 0.018(3) 0.018(3) -0.002(2) -0.001(3) -0.008(3) C02E 0.021(3) 0.025(3) 0.016(3) -0.001(2) -0.002(2) -0.003(2) C02F 0.026(3) 0.019(3) 0.021(3) 0.002(2) 0.003(3) 0.004(2) C02G 0.020(3) 0.014(3) 0.015(3) 0.005(2) 0.000(2) 0.002(2) C02H 0.022(3) 0.017(3) 0.024(3) -0.003(2) -0.005(3) 0.002(2) C02I 0.025(3) 0.015(3) 0.030(3) 0.005(3) -0.002(3) -0.003(2) C02J 0.025(3) 0.026(3) 0.014(3) -0.003(2) 0.005(2) -0.006(3) C02K 0.029(3) 0.016(3) 0.007(3) -0.004(2) 0.004(2) -0.004(2) C02L 0.032(4) 0.024(3) 0.013(3) -0.003(2) -0.005(3) -0.004(3) C02M 0.023(3) 0.024(3) 0.027(3) -0.005(3) 0.008(3) -0.009(3) C02N 0.032(4) 0.014(3) 0.019(3) 0.004(2) 0.003(3) 0.000(2) C02O 0.023(3) 0.018(3) 0.016(3) 0.004(2) -0.005(2) -0.007(2) C02P 0.023(3) 0.016(3) 0.019(3) 0.003(2) 0.000(2) 0.004(2) C02Q 0.025(3) 0.022(3) 0.024(3) -0.001(3) -0.001(3) -0.001(3) C02R 0.024(3) 0.026(3) 0.022(3) 0.003(3) -0.003(3) 0.003(3) O02S 0.057(4) 0.075(4) 0.067(4) 0.002(3) -0.032(3) 0.020(3) C02T 0.023(3) 0.030(4) 0.023(3) 0.010(3) -0.001(3) -0.002(3) C02U 0.035(4) 0.015(3) 0.020(3) -0.001(2) 0.008(3) -0.006(3) C02V 0.020(3) 0.021(3) 0.023(3) -0.002(2) 0.000(2) 0.002(2) C02W 0.022(3) 0.028(4) 0.026(3) 0.003(3) 0.001(3) 0.009(3) C02X 0.019(3) 0.019(3) 0.029(3) 0.002(3) -0.011(3) -0.002(2) C02Y 0.040(4) 0.019(3) 0.026(3) 0.006(3) 0.007(3) -0.004(3) C02Z 0.030(4) 0.013(3) 0.027(3) -0.003(2) -0.003(3) 0.002(2) C030 0.033(4) 0.028(3) 0.019(3) 0.000(3) -0.006(3) -0.001(3) C031 0.029(4) 0.026(3) 0.021(3) -0.005(3) -0.004(3) 0.004(3) C032 0.041(4) 0.020(3) 0.021(3) -0.003(3) 0.010(3) -0.002(3) C033 0.026(3) 0.021(3) 0.013(3) -0.002(2) 0.001(2) -0.004(2) C034 0.036(4) 0.019(3) 0.029(4) 0.001(3) -0.009(3) 0.005(3) C035 0.028(3) 0.022(3) 0.025(3) -0.008(3) 0.006(3) -0.006(3) C036 0.025(3) 0.027(3) 0.025(3) 0.001(3) 0.003(3) 0.002(3) C037 0.027(4) 0.028(4) 0.034(4) -0.004(3) -0.005(3) 0.002(3) C038 0.029(4) 0.025(3) 0.027(3) -0.009(3) -0.002(3) 0.001(3) C039 0.029(4) 0.017(3) 0.029(3) 0.006(3) -0.001(3) -0.002(3) C03A 0.026(3) 0.030(4) 0.024(3) -0.004(3) -0.005(3) -0.008(3) C03B 0.018(3) 0.014(3) 0.020(3) 0.003(2) -0.001(2) -0.005(2) C03C 0.043(4) 0.030(4) 0.025(4) 0.008(3) -0.022(3) -0.009(3) C03D 0.030(4) 0.020(3) 0.028(3) -0.004(3) -0.005(3) 0.000(3) C03E 0.030(4) 0.032(4) 0.037(4) -0.006(3) 0.007(3) 0.006(3) C03F 0.041(4) 0.014(3) 0.033(4) -0.002(3) -0.003(3) -0.001(3) C03G 0.028(4) 0.025(3) 0.030(4) -0.013(3) 0.004(3) 0.004(3) C03H 0.038(4) 0.025(3) 0.017(3) 0.001(3) -0.001(3) -0.004(3) C03I 0.029(4) 0.042(4) 0.027(4) 0.012(3) -0.012(3) -0.014(3) C03J 0.033(4) 0.018(3) 0.025(3) -0.005(3) 0.005(3) -0.003(3) C03K 0.030(4) 0.031(4) 0.025(3) 0.002(3) -0.008(3) -0.004(3) C03L 0.032(4) 0.021(3) 0.028(3) -0.007(3) 0.004(3) -0.012(3) C03M 0.031(4) 0.019(3) 0.022(3) 0.002(3) 0.010(3) -0.001(3) C03N 0.027(4) 0.043(4) 0.030(4) 0.021(3) -0.014(3) -0.011(3) C03O 0.038(4) 0.028(4) 0.023(3) 0.001(3) -0.009(3) -0.005(3) C03P 0.040(4) 0.043(4) 0.022(3) -0.008(3) -0.003(3) -0.009(3) C03Q 0.028(4) 0.031(4) 0.039(4) -0.003(3) 0.010(3) -0.006(3) C03R 0.036(4) 0.025(3) 0.029(4) -0.001(3) -0.007(3) -0.011(3) C03S 0.051(5) 0.031(4) 0.029(4) 0.004(3) -0.022(3) -0.016(3) C03T 0.045(4) 0.032(4) 0.021(3) -0.006(3) 0.012(3) 0.002(3) C03U 0.032(4) 0.026(4) 0.044(4) -0.012(3) 0.018(3) -0.003(3) C03V 0.052(5) 0.031(4) 0.024(4) -0.011(3) -0.009(3) 0.006(3) C03W 0.052(5) 0.032(4) 0.024(4) -0.007(3) -0.012(3) 0.004(3) C03X 0.042(4) 0.024(3) 0.029(4) 0.000(3) -0.013(3) -0.009(3) C03Y 0.037(4) 0.047(4) 0.030(4) -0.003(3) -0.017(3) -0.012(3) C03Z 0.040(4) 0.058(5) 0.035(4) 0.000(4) -0.012(3) -0.010(4) C040 0.054(5) 0.036(4) 0.045(4) -0.005(3) -0.016(4) -0.017(4) C041 0.053(5) 0.046(4) 0.022(4) -0.010(3) -0.005(3) -0.016(4) C042 0.042(4) 0.046(4) 0.034(4) -0.008(3) -0.008(3) -0.017(4) C043 0.042(4) 0.038(4) 0.034(4) -0.017(3) 0.012(3) -0.006(3) C044 0.052(5) 0.042(4) 0.036(4) -0.025(3) 0.019(4) -0.016(4) C045 0.050(5) 0.045(5) 0.025(4) 0.008(3) -0.014(3) -0.006(4) C046 0.041(4) 0.043(4) 0.026(4) 0.009(3) -0.014(3) -0.009(3) C047 0.041(4) 0.034(4) 0.031(4) -0.001(3) 0.018(3) 0.001(3) C048 0.024(4) 0.039(4) 0.048(4) -0.014(3) 0.001(3) -0.008(3) C049 0.036(5) 0.050(5) 0.079(6) -0.004(4) -0.010(4) -0.005(4) C04A 0.056(5) 0.045(5) 0.045(5) -0.001(4) 0.012(4) -0.005(4) C04B 0.064(6) 0.052(5) 0.034(4) 0.000(4) 0.007(4) -0.018(4) C04C 0.053(5) 0.067(6) 0.044(5) 0.014(4) -0.011(4) 0.005(4) C04F 0.073(8) 0.120(10) 0.107(9) -0.031(8) 0.010(7) -0.041(7) S1 0.0957(13) 0.0988(13) 0.1079(13) 0.0031(9) -0.0092(9) -0.0096(9) C2 0.036(5) 0.060(6) 0.131(9) -0.023(6) -0.012(5) -0.014(4) C3 0.053(5) 0.062(6) 0.053(5) 0.008(4) -0.011(4) 0.016(4) O5 0.161(4) 0.159(4) 0.160(4) -0.0043(10) -0.0231(12) -0.0214(11) 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 C023 S005 C01H 100.0(2) . . ? C01Q S006 C018 99.3(3) . . ? C03B S007 C01B 102.6(3) . . ? C02O S008 C01J 102.5(3) . . ? O00O S009 C048 107.1(3) . . ? O00O S009 C04B 106.4(3) . . ? C04B S009 C048 95.5(4) . . ? O00W S00A C049 106.4(4) . . ? O00W S00A C04A 106.5(3) . . ? C04A S00A C049 96.0(4) . . ? O02S S00B C04C 106.3(4) . . ? O02S S00B C04F 105.0(5) . . ? C04F S00B C04C 96.1(5) . . ? C010 N00L H00L 116.3 . . ? C01C N00L H00L 116.3 . . ? C01C N00L C010 127.4(4) . . ? C01D N00M H00M 116.2 . . ? C02G N00M H00M 116.2 . . ? C02G N00M C01D 127.5(4) . . ? C017 N00N H00N 116.2 . . ? C019 N00N H00N 116.2 . . ? C019 N00N C017 127.7(4) . . ? C00Z N00P C01K 124.5(4) . . ? C00Z N00P C01W 113.3(4) . . ? C01K N00P C01W 121.9(4) . . ? C013 N00Q H00Q 115.8 . . ? C02B N00Q H00Q 115.8 . . ? C02B N00Q C013 128.5(4) . . ? C01I N00R C01U 124.3(4) . . ? C01I N00R C027 113.6(4) . . ? C027 N00R C01U 121.8(4) . . ? C01R N00T C021 113.3(4) . . ? C01R N00T C02K 124.2(5) . . ? C021 N00T C02K 121.8(4) . . ? C01E N00U C01V 114.1(4) . . ? C01E N00U C025 124.4(5) . . ? C01V N00U C025 120.9(4) . . ? O00F C00Z N00P 126.6(5) . . ? O00F C00Z C01Q 128.2(5) . . ? N00P C00Z C01Q 105.3(4) . . ? N00L C010 H010 109.2 . . ? N00L C010 C01N 108.5(4) . . ? N00L C010 C01W 108.6(4) . . ? C01N C010 H010 109.2 . . ? C01N C010 C01W 112.2(4) . . ? C01W C010 H010 109.2 . . ? C01Y C011 C01U 118.4(5) . . ? C032 C011 C01U 123.4(5) . . ? C032 C011 C01Y 118.1(5) . . ? C028 C012 C016 120.9(5) . . ? C030 C012 C016 119.8(5) . . ? C030 C012 C028 119.3(5) . . ? N00Q C013 H013 109.3 . . ? N00Q C013 C01V 108.8(4) . . ? N00Q C013 C022 107.8(4) . . ? C01V C013 H013 109.3 . . ? C022 C013 H013 109.3 . . ? C022 C013 C01V 112.3(4) . . ? C026 C014 C01K 118.0(5) . . ? C026 C014 C02Y 118.0(5) . . ? C02Y C014 C01K 124.0(5) . . ? C029 C015 C01L 122.0(5) . . ? C029 C015 C02L 119.2(5) . . ? C02L C015 C01L 118.8(5) . . ? C012 C016 C01W 123.2(5) . . ? C01Q C016 C012 127.8(5) . . ? C01Q C016 C01W 109.0(5) . . ? N00N C017 H017 109.3 . . ? N00N C017 C01T 108.5(4) . . ? N00N C017 C027 108.6(4) . . ? C01T C017 H017 109.3 . . ? C01T C017 C027 112.0(4) . . ? C027 C017 H017 109.3 . . ? C01P C018 S006 122.0(4) . . ? C01P C018 C024 120.3(5) . . ? C024 C018 S006 117.6(4) . . ? O00G C019 N00N 122.4(5) . . ? O00G C019 C01U 118.6(5) . . ? N00N C019 C01U 119.0(5) . . ? C02T C01A C01M 121.1(5) . . ? C031 C01A C01M 119.5(5) . . ? C031 C01A C02T 119.5(5) . . ? C02I C01B S007 123.6(4) . . ? C02I C01B C02N 120.3(5) . . ? C02N C01B S007 116.0(4) . . ? O00E C01C N00L 121.2(5) . . ? O00E C01C C01K 119.0(5) . . ? N00L C01C C01K 119.8(5) . . ? N00M C01D H01D 109.2 . . ? N00M C01D C021 109.3(4) . . ? N00M C01D C02D 107.8(4) . . ? C021 C01D H01D 109.2 . . ? C02D C01D H01D 109.2 . . ? C02D C01D C021 112.1(5) . . ? O00H C01E N00U 126.5(5) . . ? O00H C01E C03B 128.4(5) . . ? N00U C01E C03B 105.1(4) . . ? C02C C01F C02A 123.0(5) . . ? C02C C01F C03A 118.1(5) . . ? C03A C01F C02A 118.9(5) . . ? C01H C01G H01G 119.9 . . ? C036 C01G H01G 119.9 . . ? C036 C01G C01H 120.1(5) . . ? C01G C01H S005 122.1(4) . . ? C01O C01H S005 117.9(4) . . ? C01O C01H C01G 119.8(5) . . ? O00D C01I N00R 126.7(5) . . ? O00D C01I C023 128.1(5) . . ? N00R C01I C023 105.2(5) . . ? C02F C01J S008 117.2(5) . . ? C02F C01J C039 119.7(6) . . ? C039 C01J S008 123.0(4) . . ? N00P C01K C014 112.0(4) . . ? N00P C01K C01C 110.3(4) . . ? N00P C01K H01K 106.7 . . ? C014 C01K H01K 106.7 . . ? C01C C01K C014 113.9(4) . . ? C01C C01K H01K 106.7 . . ? C015 C01L C021 122.9(5) . . ? C02O C01L C015 127.4(5) . . ? C02O C01L C021 109.7(5) . . ? C01A C01M C027 123.5(5) . . ? C023 C01M C01A 127.2(5) . . ? C023 C01M C027 109.3(5) . . ? C010 C01N H01A 109.1 . . ? C010 C01N H01B 109.1 . . ? H01A C01N H01B 107.9 . . ? C02H C01N C010 112.3(5) . . ? C02H C01N H01A 109.1 . . ? C02H C01N H01B 109.1 . . ? C01H C01O H01O 120.2 . . ? C03Q C01O C01H 119.6(6) . . ? C03Q C01O H01O 120.2 . . ? C018 C01P H01P 119.9 . . ? C018 C01P C02Q 120.3(5) . . ? C02Q C01P H01P 119.9 . . ? C00Z C01Q S006 121.8(4) . . ? C016 C01Q S006 127.7(4) . . ? C016 C01Q C00Z 110.4(5) . . ? O00J C01R N00T 125.6(5) . . ? O00J C01R C02O 129.1(5) . . ? N00T C01R C02O 105.3(5) . . ? C027 C01S H01S 118.6 . . ? C02P C01S H01S 118.6 . . ? C02P C01S C027 122.8(5) . . ? C017 C01T H01C 109.0 . . ? C017 C01T H01E 109.0 . . ? H01C C01T H01E 107.8 . . ? C02X C01T C017 113.0(5) . . ? C02X C01T H01C 109.0 . . ? C02X C01T H01E 109.0 . . ? N00R C01U C011 112.4(4) . . ? N00R C01U C019 110.2(4) . . ? N00R C01U H01U 106.4 . . ? C011 C01U C019 114.6(4) . . ? C011 C01U H01U 106.4 . . ? C019 C01U H01U 106.4 . . ? N00U C01V C013 107.7(4) . . ? N00U C01V C02A 101.5(4) . . ? N00U C01V C02E 111.3(5) . . ? C02A C01V C013 112.2(4) . . ? C02E C01V C013 112.3(4) . . ? C02E C01V C02A 111.3(4) . . ? N00P C01W C010 106.7(4) . . ? N00P C01W C016 101.6(4) . . ? N00P C01W C01X 110.9(4) . . ? C016 C01W C010 114.1(4) . . ? C01X C01W C010 112.5(4) . . ? C01X C01W C016 110.4(4) . . ? C01W C01X H01X 119.1 . . ? C02V C01X C01W 121.8(5) . . ? C02V C01X H01X 119.1 . . ? C011 C01Y H01Y 119.2 . . ? C03D C01Y C011 121.7(6) . . ? C03D C01Y H01Y 119.2 . . ? C021 C01Z H01Z 118.6 . . ? C02W C01Z H01Z 118.6 . . ? C02W C01Z C021 122.8(5) . . ? C02I C020 H020 120.2 . . ? C02I C020 C035 119.6(6) . . ? C035 C020 H020 120.2 . . ? N00T C021 C01D 107.4(4) . . ? N00T C021 C01L 101.4(4) . . ? N00T C021 C01Z 111.5(5) . . ? C01L C021 C01D 112.9(4) . . ? C01Z C021 C01D 112.6(4) . . ? C01Z C021 C01L 110.6(5) . . ? C013 C022 H02C 108.9 . . ? C013 C022 H02D 108.9 . . ? C013 C022 C037 113.3(5) . . ? H02C C022 H02D 107.7 . . ? C037 C022 H02C 108.9 . . ? C037 C022 H02D 108.9 . . ? C01I C023 S005 122.1(4) . . ? C01M C023 S005 127.5(4) . . ? C01M C023 C01I 110.3(5) . . ? C018 C024 H024 120.3 . . ? C03L C024 C018 119.4(5) . . ? C03L C024 H024 120.3 . . ? N00U C025 H025 107.0 . . ? N00U C025 C02B 110.6(4) . . ? N00U C025 C02J 111.2(4) . . ? C02B C025 H025 107.0 . . ? C02J C025 H025 107.0 . . ? C02J C025 C02B 113.6(5) . . ? C014 C026 H026 119.1 . . ? C014 C026 C02Z 121.8(5) . . ? C02Z C026 H026 119.1 . . ? N00R C027 C017 106.9(4) . . ? N00R C027 C01M 101.2(4) . . ? N00R C027 C01S 111.8(4) . . ? C01M C027 C017 113.8(4) . . ? C01S C027 C017 112.0(4) . . ? C01S C027 C01M 110.6(4) . . ? C012 C028 H028 120.3 . . ? C03N C028 C012 119.5(6) . . ? C03N C028 H028 120.3 . . ? C015 C029 H029 119.8 . . ? C03E C029 C015 120.3(6) . . ? C03E C029 H029 119.8 . . ? C01F C02A C01V 124.4(5) . . ? C03B C02A C01F 126.4(5) . . ? C03B C02A C01V 109.2(5) . . ? O00I C02B N00Q 123.4(5) . . ? O00I C02B C025 118.1(5) . . ? N00Q C02B C025 118.5(5) . . ? C01F C02C H02E 120.0 . . ? C03U C02C C01F 120.1(6) . . ? C03U C02C H02E 120.0 . . ? C01D C02D H02A 108.8 . . ? C01D C02D H02B 108.8 . . ? H02A C02D H02B 107.6 . . ? C034 C02D C01D 114.0(5) . . ? C034 C02D H02A 108.8 . . ? C034 C02D H02B 108.8 . . ? C01V C02E H02G 118.4 . . ? C02R C02E C01V 123.1(5) . . ? C02R C02E H02G 118.4 . . ? C01J C02F H02F 119.5 . . ? C01J C02F C03M 120.9(6) . . ? C03M C02F H02F 119.5 . . ? O00K C02G N00M 122.3(5) . . ? O00K C02G C02K 118.0(5) . . ? N00M C02G C02K 119.6(5) . . ? O00V C02H C01N 120.5(5) . . ? O00V C02H C02V 121.8(6) . . ? C02V C02H C01N 117.7(5) . . ? C01B C02I C020 119.6(5) . . ? C01B C02I H02I 120.2 . . ? C020 C02I H02I 120.2 . . ? C03O C02J C025 122.9(5) . . ? C03X C02J C025 117.7(5) . . ? C03X C02J C03O 119.3(6) . . ? N00T C02K C02G 110.5(4) . . ? N00T C02K H02K 106.8 . . ? N00T C02K C033 112.3(5) . . ? C02G C02K H02K 106.8 . . ? C033 C02K C02G 113.3(4) . . ? C033 C02K H02K 106.8 . . ? C015 C02L H02L 120.1 . . ? C03P C02L C015 119.9(6) . . ? C03P C02L H02L 120.1 . . ? C03K C02M Br01 119.2(5) . . ? C03K C02M C03M 120.8(6) . . ? C03M C02M Br01 119.9(4) . . ? C01B C02N H02N 119.7 . . ? C02U C02N C01B 120.5(6) . . ? C02U C02N H02N 119.7 . . ? C01L C02O S008 127.4(4) . . ? C01L C02O C01R 109.9(5) . . ? C01R C02O S008 122.4(4) . . ? C01S C02P H02P 118.6 . . ? C01S C02P C02X 122.8(5) . . ? C02X C02P H02P 118.6 . . ? C01P C02Q H02Q 120.5 . . ? C03J C02Q C01P 119.0(6) . . ? C03J C02Q H02Q 120.5 . . ? C02E C02R H02R 118.3 . . ? C02E C02R C037 123.5(6) . . ? C037 C02R H02R 118.3 . . ? C01A C02T H02T 120.3 . . ? C03I C02T C01A 119.3(6) . . ? C03I C02T H02T 120.3 . . ? C02N C02U H02U 120.4 . . ? C02N C02U C035 119.3(5) . . ? C035 C02U H02U 120.4 . . ? C01X C02V C02H 123.6(5) . . ? C01X C02V H02V 118.2 . . ? C02H C02V H02V 118.2 . . ? C01Z C02W H02W 118.5 . . ? C01Z C02W C034 123.1(6) . . ? C034 C02W H02W 118.5 . . ? O00S C02X C01T 120.0(5) . . ? O00S C02X C02P 122.3(6) . . ? C02P C02X C01T 117.7(5) . . ? C014 C02Y H02Y 119.8 . . ? C047 C02Y C014 120.4(6) . . ? C047 C02Y H02Y 119.8 . . ? C026 C02Z H02Z 120.1 . . ? C03G C02Z C026 119.8(5) . . ? C03G C02Z H02Z 120.1 . . ? C012 C030 H030 119.7 . . ? C012 C030 C03V 120.5(6) . . ? C03V C030 H030 119.7 . . ? C01A C031 H031 120.1 . . ? C01A C031 C03W 119.7(6) . . ? C03W C031 H031 120.1 . . ? C011 C032 H032 119.9 . . ? C011 C032 C03T 120.2(6) . . ? C03T C032 H032 119.9 . . ? C03H C033 C02K 122.8(5) . . ? C03R C033 C02K 118.5(5) . . ? C03R C033 C03H 118.7(6) . . ? O00Y C034 C02D 121.4(6) . . ? O00Y C034 C02W 121.5(6) . . ? C02W C034 C02D 117.1(5) . . ? C020 C035 Br03 119.8(5) . . ? C02U C035 Br03 119.6(4) . . ? C02U C035 C020 120.6(6) . . ? C01G C036 H036 120.2 . . ? C03F C036 C01G 119.5(6) . . ? C03F C036 H036 120.2 . . ? O00X C037 C022 120.3(6) . . ? O00X C037 C02R 123.0(6) . . ? C02R C037 C022 116.7(5) . . ? C03D C038 H038 120.1 . . ? C03D C038 C03T 119.7(6) . . ? C03T C038 H038 120.1 . . ? C01J C039 H039 120.0 . . ? C03K C039 C01J 120.0(5) . . ? C03K C039 H039 120.0 . . ? C01F C03A H03A 119.6 . . ? C041 C03A C01F 120.8(6) . . ? C041 C03A H03A 119.6 . . ? C01E C03B S007 122.9(4) . . ? C02A C03B S007 127.2(4) . . ? C02A C03B C01E 109.8(5) . . ? C03I C03C H03C 120.1 . . ? C03W C03C H03C 120.1 . . ? C03W C03C C03I 119.9(6) . . ? C01Y C03D H03D 120.1 . . ? C038 C03D C01Y 119.8(6) . . ? C038 C03D H03D 120.1 . . ? C029 C03E H03E 119.8 . . ? C029 C03E C043 120.4(6) . . ? C043 C03E H03E 119.8 . . ? C036 C03F Br04 118.9(5) . . ? C036 C03F C03Q 120.9(6) . . ? C03Q C03F Br04 120.2(5) . . ? C02Z C03G H03G 120.3 . . ? C02Z C03G C047 119.3(6) . . ? C047 C03G H03G 120.3 . . ? C033 C03H H03H 119.9 . . ? C045 C03H C033 120.3(6) . . ? C045 C03H H03H 119.9 . . ? C02T C03I H03I 119.6 . . ? C03C C03I C02T 120.9(6) . . ? C03C C03I H03I 119.6 . . ? C02Q C03J Br02 118.8(5) . . ? C03L C03J Br02 119.5(4) . . ? C03L C03J C02Q 121.7(6) . . ? C02M C03K H03K 120.2 . . ? C039 C03K C02M 119.7(6) . . ? C039 C03K H03K 120.2 . . ? C024 C03L H03L 120.4 . . ? C03J C03L C024 119.3(5) . . ? C03J C03L H03L 120.4 . . ? C02F C03M C02M 118.9(5) . . ? C02F C03M H03M 120.5 . . ? C02M C03M H03M 120.5 . . ? C028 C03N H03N 119.8 . . ? C03S C03N C028 120.4(6) . . ? C03S C03N H03N 119.8 . . ? C02J C03O H03O 120.0 . . ? C02J C03O C046 119.9(6) . . ? C046 C03O H03O 120.0 . . ? C02L C03P H03P 119.6 . . ? C02L C03P C043 120.8(6) . . ? C043 C03P H03P 119.6 . . ? C01O C03Q H03Q 120.0 . . ? C03F C03Q C01O 120.0(6) . . ? C03F C03Q H03Q 120.0 . . ? C033 C03R H03R 119.3 . . ? C042 C03R C033 121.4(6) . . ? C042 C03R H03R 119.3 . . ? C03N C03S H03S 119.9 . . ? C03N C03S C03V 120.1(6) . . ? C03V C03S H03S 119.9 . . ? C032 C03T H03T 119.7 . . ? C038 C03T C032 120.5(6) . . ? C038 C03T H03T 119.7 . . ? C02C C03U H03U 119.4 . . ? C044 C03U C02C 121.1(6) . . ? C044 C03U H03U 119.4 . . ? C030 C03V H03V 119.9 . . ? C03S C03V C030 120.2(6) . . ? C03S C03V H03V 119.9 . . ? C031 C03W H03W 119.6 . . ? C03C C03W C031 120.7(6) . . ? C03C C03W H03W 119.6 . . ? C02J C03X H03X 120.3 . . ? C02J C03X C040 119.3(6) . . ? C040 C03X H03X 120.3 . . ? C040 C03Y H03Y 120.5 . . ? C040 C03Y C046 119.0(6) . . ? C046 C03Y H03Y 120.5 . . ? C042 C03Z H03Z 119.3 . . ? C045 C03Z H03Z 119.3 . . ? C045 C03Z C042 121.4(7) . . ? C03X C040 H040 119.2 . . ? C03Y C040 C03X 121.6(6) . . ? C03Y C040 H040 119.2 . . ? C03A C041 H041 119.5 . . ? C03A C041 C044 121.1(7) . . ? C044 C041 H041 119.5 . . ? C03R C042 C03Z 119.2(7) . . ? C03R C042 H042 120.4 . . ? C03Z C042 H042 120.4 . . ? C03E C043 C03P 119.4(6) . . ? C03E C043 H043 120.3 . . ? C03P C043 H043 120.3 . . ? C03U C044 H044 120.6 . . ? C041 C044 C03U 118.7(6) . . ? C041 C044 H044 120.6 . . ? C03H C045 H045 120.5 . . ? C03Z C045 C03H 119.0(7) . . ? C03Z C045 H045 120.5 . . ? C03O C046 H046 119.6 . . ? C03Y C046 C03O 120.9(6) . . ? C03Y C046 H046 119.6 . . ? C02Y C047 C03G 120.7(6) . . ? C02Y C047 H047 119.6 . . ? C03G C047 H047 119.6 . . ? S009 C048 H04A 109.5 . . ? S009 C048 H04B 109.5 . . ? S009 C048 H04C 109.5 . . ? H04A C048 H04B 109.5 . . ? H04A C048 H04C 109.5 . . ? H04B C048 H04C 109.5 . . ? S00A C049 H04G 109.5 . . ? S00A C049 H04H 109.5 . . ? S00A C049 H04I 109.5 . . ? H04G C049 H04H 109.5 . . ? H04G C049 H04I 109.5 . . ? H04H C049 H04I 109.5 . . ? S00A C04A H04J 109.5 . . ? S00A C04A H04K 109.5 . . ? S00A C04A H04L 109.5 . . ? H04J C04A H04K 109.5 . . ? H04J C04A H04L 109.5 . . ? H04K C04A H04L 109.5 . . ? S009 C04B H04D 109.5 . . ? S009 C04B H04E 109.5 . . ? S009 C04B H04F 109.5 . . ? H04D C04B H04E 109.5 . . ? H04D C04B H04F 109.5 . . ? H04E C04B H04F 109.5 . . ? S00B C04C H04M 109.5 . . ? S00B C04C H04N 109.5 . . ? S00B C04C H04O 109.5 . . ? H04M C04C H04N 109.5 . . ? H04M C04C H04O 109.5 . . ? H04N C04C H04O 109.5 . . ? S00B C04F H04P 109.5 . . ? S00B C04F H04Q 109.5 . . ? S00B C04F H04R 109.5 . . ? H04P C04F H04Q 109.5 . . ? H04P C04F H04R 109.5 . . ? H04Q C04F H04R 109.5 . . ? C2 S1 C3 102.2(5) . . ? O5 S1 C2 99.9(6) . . ? O5 S1 C3 98.2(6) . . ? S1 C2 H2A 109.5 . . ? S1 C2 H2B 109.5 . . ? S1 C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? S1 C3 H3A 109.5 . . ? S1 C3 H3B 109.5 . . ? S1 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 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 Br01 C02M 1.898(6) . ? Br02 C03J 1.897(6) . ? Br03 C035 1.887(6) . ? Br04 C03F 1.898(6) . ? S005 C01H 1.787(6) . ? S005 C023 1.752(5) . ? S006 C018 1.781(6) . ? S006 C01Q 1.748(5) . ? S007 C01B 1.785(6) . ? S007 C03B 1.737(5) . ? S008 C01J 1.770(6) . ? S008 C02O 1.743(5) . ? S009 O00O 1.493(5) . ? S009 C048 1.806(7) . ? S009 C04B 1.769(7) . ? S00A O00W 1.500(5) . ? S00A C049 1.814(8) . ? S00A C04A 1.761(8) . ? S00B O02S 1.466(6) . ? S00B C04C 1.767(8) . ? S00B C04F 1.765(10) . ? O00D C01I 1.228(6) . ? O00E C01C 1.255(6) . ? O00F C00Z 1.217(6) . ? O00G C019 1.238(6) . ? O00H C01E 1.217(7) . ? O00I C02B 1.240(6) . ? O00J C01R 1.233(7) . ? O00K C02G 1.243(6) . ? N00L H00L 0.8800 . ? N00L C010 1.475(6) . ? N00L C01C 1.322(7) . ? N00M H00M 0.8800 . ? N00M C01D 1.478(7) . ? N00M C02G 1.335(7) . ? N00N H00N 0.8800 . ? N00N C017 1.462(7) . ? N00N C019 1.343(7) . ? N00P C00Z 1.354(7) . ? N00P C01K 1.454(6) . ? N00P C01W 1.468(7) . ? N00Q H00Q 0.8800 . ? N00Q C013 1.483(7) . ? N00Q C02B 1.330(7) . ? N00R C01I 1.351(7) . ? N00R C01U 1.472(7) . ? N00R C027 1.462(7) . ? O00S C02X 1.211(7) . ? N00T C01R 1.359(7) . ? N00T C021 1.458(7) . ? N00T C02K 1.465(7) . ? N00U C01E 1.352(7) . ? N00U C01V 1.455(7) . ? N00U C025 1.461(7) . ? O00V C02H 1.214(7) . ? O00X C037 1.211(8) . ? O00Y C034 1.222(7) . ? C00Z C01Q 1.495(7) . ? C010 H010 1.0000 . ? C010 C01N 1.524(7) . ? C010 C01W 1.535(7) . ? C011 C01U 1.524(7) . ? C011 C01Y 1.394(8) . ? C011 C032 1.393(8) . ? C012 C016 1.480(8) . ? C012 C028 1.398(8) . ? C012 C030 1.380(8) . ? C013 H013 1.0000 . ? C013 C01V 1.543(7) . ? C013 C022 1.523(7) . ? C014 C01K 1.539(7) . ? C014 C026 1.384(8) . ? C014 C02Y 1.399(8) . ? C015 C01L 1.482(8) . ? C015 C029 1.397(8) . ? C015 C02L 1.397(8) . ? C016 C01Q 1.335(8) . ? C016 C01W 1.528(7) . ? C017 H017 1.0000 . ? C017 C01T 1.522(7) . ? C017 C027 1.538(7) . ? C018 C01P 1.388(8) . ? C018 C024 1.404(8) . ? C019 C01U 1.525(7) . ? C01A C01M 1.482(8) . ? C01A C02T 1.407(8) . ? C01A C031 1.384(8) . ? C01B C02I 1.380(8) . ? C01B C02N 1.394(8) . ? C01C C01K 1.515(7) . ? C01D H01D 1.0000 . ? C01D C021 1.548(7) . ? C01D C02D 1.520(8) . ? C01E C03B 1.506(8) . ? C01F C02A 1.473(8) . ? C01F C02C 1.395(8) . ? C01F C03A 1.403(8) . ? C01G H01G 0.9500 . ? C01G C01H 1.397(8) . ? C01G C036 1.383(8) . ? C01H C01O 1.390(8) . ? C01I C023 1.492(7) . ? C01J C02F 1.381(8) . ? C01J C039 1.393(8) . ? C01K H01K 1.0000 . ? C01L C021 1.534(7) . ? C01L C02O 1.325(8) . ? C01M C023 1.329(8) . ? C01M C027 1.528(7) . ? C01N H01A 0.9900 . ? C01N H01B 0.9900 . ? C01N C02H 1.518(8) . ? C01O H01O 0.9500 . ? C01O C03Q 1.384(8) . ? C01P H01P 0.9500 . ? C01P C02Q 1.391(8) . ? C01R C02O 1.502(8) . ? C01S H01S 0.9500 . ? C01S C027 1.507(7) . ? C01S C02P 1.325(8) . ? C01T H01C 0.9900 . ? C01T H01E 0.9900 . ? C01T C02X 1.519(8) . ? C01U H01U 1.0000 . ? C01V C02A 1.534(7) . ? C01V C02E 1.511(8) . ? C01W C01X 1.510(8) . ? C01X H01X 0.9500 . ? C01X C02V 1.322(8) . ? C01Y H01Y 0.9500 . ? C01Y C03D 1.385(8) . ? C01Z H01Z 0.9500 . ? C01Z C021 1.508(8) . ? C01Z C02W 1.339(8) . ? C020 H020 0.9500 . ? C020 C02I 1.391(8) . ? C020 C035 1.393(8) . ? C022 H02C 0.9900 . ? C022 H02D 0.9900 . ? C022 C037 1.530(9) . ? C024 H024 0.9500 . ? C024 C03L 1.398(8) . ? C025 H025 1.0000 . ? C025 C02B 1.528(7) . ? C025 C02J 1.523(8) . ? C026 H026 0.9500 . ? C026 C02Z 1.388(8) . ? C028 H028 0.9500 . ? C028 C03N 1.396(9) . ? C029 H029 0.9500 . ? C029 C03E 1.373(9) . ? C02A C03B 1.341(8) . ? C02C H02E 0.9500 . ? C02C C03U 1.385(9) . ? C02D H02A 0.9900 . ? C02D H02B 0.9900 . ? C02D C034 1.509(9) . ? C02E H02G 0.9500 . ? C02E C02R 1.343(8) . ? C02F H02F 0.9500 . ? C02F C03M 1.386(9) . ? C02G C02K 1.523(7) . ? C02H C02V 1.464(8) . ? C02I H02I 0.9500 . ? C02J C03O 1.384(8) . ? C02J C03X 1.380(8) . ? C02K H02K 1.0000 . ? C02K C033 1.509(8) . ? C02L H02L 0.9500 . ? C02L C03P 1.372(9) . ? C02M C03K 1.387(8) . ? C02M C03M 1.388(9) . ? C02N H02N 0.9500 . ? C02N C02U 1.375(8) . ? C02P H02P 0.9500 . ? C02P C02X 1.464(8) . ? C02Q H02Q 0.9500 . ? C02Q C03J 1.388(8) . ? C02R H02R 0.9500 . ? C02R C037 1.441(9) . ? C02T H02T 0.9500 . ? C02T C03I 1.382(9) . ? C02U H02U 0.9500 . ? C02U C035 1.388(9) . ? C02V H02V 0.9500 . ? C02W H02W 0.9500 . ? C02W C034 1.464(9) . ? C02Y H02Y 0.9500 . ? C02Y C047 1.384(9) . ? C02Z H02Z 0.9500 . ? C02Z C03G 1.379(8) . ? C030 H030 0.9500 . ? C030 C03V 1.385(9) . ? C031 H031 0.9500 . ? C031 C03W 1.397(9) . ? C032 H032 0.9500 . ? C032 C03T 1.397(8) . ? C033 C03H 1.401(8) . ? C033 C03R 1.377(8) . ? C036 H036 0.9500 . ? C036 C03F 1.377(9) . ? C038 H038 0.9500 . ? C038 C03D 1.378(8) . ? C038 C03T 1.383(9) . ? C039 H039 0.9500 . ? C039 C03K 1.385(9) . ? C03A H03A 0.9500 . ? C03A C041 1.370(9) . ? C03C H03C 0.9500 . ? C03C C03I 1.381(10) . ? C03C C03W 1.362(10) . ? C03D H03D 0.9500 . ? C03E H03E 0.9500 . ? C03E C043 1.387(10) . ? C03F C03Q 1.381(9) . ? C03G H03G 0.9500 . ? C03G C047 1.389(9) . ? C03H H03H 0.9500 . ? C03H C045 1.398(9) . ? C03I H03I 0.9500 . ? C03J C03L 1.385(9) . ? C03K H03K 0.9500 . ? C03L H03L 0.9500 . ? C03M H03M 0.9500 . ? C03N H03N 0.9500 . ? C03N C03S 1.370(10) . ? C03O H03O 0.9500 . ? C03O C046 1.398(9) . ? C03P H03P 0.9500 . ? C03P C043 1.389(10) . ? C03Q H03Q 0.9500 . ? C03R H03R 0.9500 . ? C03R C042 1.375(9) . ? C03S H03S 0.9500 . ? C03S C03V 1.376(10) . ? C03T H03T 0.9500 . ? C03U H03U 0.9500 . ? C03U C044 1.385(11) . ? C03V H03V 0.9500 . ? C03W H03W 0.9500 . ? C03X H03X 0.9500 . ? C03X C040 1.403(9) . ? C03Y H03Y 0.9500 . ? C03Y C040 1.357(10) . ? C03Y C046 1.368(9) . ? C03Z H03Z 0.9500 . ? C03Z C042 1.383(10) . ? C03Z C045 1.369(10) . ? C040 H040 0.9500 . ? C041 H041 0.9500 . ? C041 C044 1.377(11) . ? C042 H042 0.9500 . ? C043 H043 0.9500 . ? C044 H044 0.9500 . ? C045 H045 0.9500 . ? C046 H046 0.9500 . ? C047 H047 0.9500 . ? C048 H04A 0.9800 . ? C048 H04B 0.9800 . ? C048 H04C 0.9800 . ? C049 H04G 0.9800 . ? C049 H04H 0.9800 . ? C049 H04I 0.9800 . ? C04A H04J 0.9800 . ? C04A H04K 0.9800 . ? C04A H04L 0.9800 . ? C04B H04D 0.9800 . ? C04B H04E 0.9800 . ? C04B H04F 0.9800 . ? C04C H04M 0.9800 . ? C04C H04N 0.9800 . ? C04C H04O 0.9800 . ? C04F H04P 0.9800 . ? C04F H04Q 0.9800 . ? C04F H04R 0.9800 . ? S1 C2 1.775(9) . ? S1 C3 1.799(8) . ? S1 O5 1.493(12) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ?