#------------------------------------------------------------------------------ #$Date: 2020-08-21 04:44:32 +0300 (Fri, 21 Aug 2020) $ #$Revision: 255506 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705231.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_7705231 loop_ _publ_author_name 'Silva, D\'ebora Eduarda Soares' 'Becceneri, Amanda Blanque' 'Santiago, Jo\~ao Victor Biagi' 'Neto, Jos\'e Anchieta Gomes' 'Ellena, Javier A.' 'Cominetti, Marcia Regina' 'Pereira, Jos\'e Clayston Melo' 'Hannon, Michael John' 'Vieira de Godoy Netto, Adelino' _publ_section_title ; Silver(I) complexes of 3-methoxy-4-hydroxybenzaldehyde thiosemicarbazones and triphenylphosphine: structural, cytotoxic and apoptotic studies ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT01134G _journal_year 2020 _chemical_formula_moiety 'C52 H54 Ag Cl N4 O2 P2 S' _chemical_formula_sum 'C47 H49 Ag Cl2 N6 O2 P2 S0.12' _chemical_formula_weight 974.64 _chemical_name_systematic 'DES 6' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2018-04-20 _audit_creation_method ; Olex2 1.2-ac3 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2020-03-23 deposited with the CCDC. 2020-08-19 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 102.951(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 25.5169(10) _cell_length_b 10.2681(3) _cell_length_c 43.6410(13) _cell_measurement_reflns_used 24530 _cell_measurement_temperature 298 _cell_measurement_theta_max 25.9960 _cell_measurement_theta_min 2.7220 _cell_volume 11143.5(7) _computing_cell_refinement 'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)' _computing_data_collection 'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)' _computing_data_reduction 'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)' _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 298 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.947 _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 -69.00 117.00 0.75 12.18 -- 27.63 54.00 0.00 248 2 \w -69.00 117.00 0.75 12.18 -- 27.63 54.00 60.00 248 3 \w -69.00 117.00 0.75 12.18 -- 27.63 54.00 0.00 248 4 \w -69.00 1.50 0.75 12.18 -- 27.63 54.00-150.00 94 ; _diffrn_measurement_device 'two-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Mini (ROW)' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0040719000 _diffrn_orient_matrix_UB_12 0.0192397000 _diffrn_orient_matrix_UB_13 0.0159820000 _diffrn_orient_matrix_UB_21 -0.0281839000 _diffrn_orient_matrix_UB_22 0.0004834000 _diffrn_orient_matrix_UB_23 -0.0012918000 _diffrn_orient_matrix_UB_31 0.0010755000 _diffrn_orient_matrix_UB_32 -0.0663213000 _diffrn_orient_matrix_UB_33 0.0046229000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0601 _diffrn_reflns_av_unetI/netI 0.0670 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.947 _diffrn_reflns_limit_h_max 39 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 54 _diffrn_reflns_limit_l_min -68 _diffrn_reflns_number 94501 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.947 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 34.487 _diffrn_reflns_theta_min 2.549 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.557 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.79050 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017) 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 1.162 _exptl_crystal_description block _exptl_crystal_F_000 4016 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.829 _refine_diff_density_min -0.605 _refine_diff_density_rms 0.063 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 569 _refine_ls_number_reflns 22366 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.010 _refine_ls_R_factor_all 0.1286 _refine_ls_R_factor_gt 0.0530 _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^)+(0.0567P)^2^+3.2233P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1186 _refine_ls_wR_factor_ref 0.1488 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10718 _reflns_number_total 22366 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt01134g2.cif _cod_data_source_block des6 _cod_database_code 7705231 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula 'C52 H30 N4 O2 S1 Cl1 P2 Ag1' _chemical_oxdiff_usercomment 'Adelino - Unesp Arq. - 18-04-18' _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 99.85 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C54(H54A,H54B), C55(H55A,H55B), C58(H58A,H58B), C63(H63A,H63B), C66(H66A, H66B), C65(H65A,H65B), C64(H64A,H64B) 2.b Aromatic/amide H refined with riding coordinates: N49(H49), C10(H10), C29(H29), C14(H14), C11(H11), C26(H26), C39(H39), C42(H42), C47(H47), C35(H35), C13(H13), C20(H20), C22(H22), C30(H30), C38(H38), C46(H46), C25(H25), C33(H33), C31(H31), C12(H12), C32(H32), C16(H16), C4(H4), C37(H37), C45(H45), C24(H24), C23(H23), C5(H5), C19(H19), C6(H6), C17(H17), C36(H36), C18(H18), C2(H2), C61(H61) 2.c X=CH2 refined with riding coordinates: N52(H52A,H52B) 2.d Idealised Me refined as rotating group: C60(H60A,H60B,H60C) ; _shelx_res_file ; TITL des6_a.res in I2/a des6.res created by SHELXL-2017/1 at 08:23:57 on 20-Apr-2018 REM Old TITL DES 6 in I2/a REM SHELXT solution in I2/a REM R1 0.160, Rweak 0.032, Alpha 0.073, Orientation as input REM Formula found by SHELXT: C45 N9 O3 P2 Cl2 Ag CELL 0.71073 25.5169 10.2681 43.641 90 102.951 90 ZERR 8 0.001 0.0003 0.0013 0 0.003 0 LATT 2 SYMM 0.5-X,+Y,-Z SFAC C H Ag Cl N O P S UNIT 376 392 8 16 48 16 16 1 L.S. 7 PLAN 32 BOND $H LIST 6 fmap 2 acta ABIN REM REM REM WGHT 0.056700 3.223300 FVAR 0.70726 AG1 3 0.569651 0.051050 0.664451 11.00000 0.04431 0.04332 = 0.05279 0.00835 0.00885 0.00590 P8 7 0.475323 -0.013891 0.662348 11.00000 0.03906 0.04241 = 0.04822 0.00103 0.00734 0.00347 P27 7 0.648373 -0.041907 0.701276 11.00000 0.03632 0.03737 = 0.05135 0.00708 0.00487 0.00313 CL40 4 0.562637 0.299879 0.669056 11.00000 0.09775 0.03740 = 0.05383 -0.00018 0.01145 0.00929 S1 8 0.600253 0.020635 0.611160 11.00000 0.09537 0.06803 = 0.04620 0.01304 0.02306 0.03199 O59 6 0.421316 0.653597 0.493204 11.00000 0.12148 0.08122 = 0.05163 0.00622 -0.00473 0.01725 O53 6 0.444573 0.885052 0.514758 11.00000 0.12583 0.06686 = 0.05451 0.00908 0.01504 0.04042 N48 5 0.539563 0.351837 0.576159 11.00000 0.08459 0.06632 = 0.04391 0.01506 0.01961 0.02475 C28 1 0.661544 -0.205671 0.689215 11.00000 0.03673 0.03790 = 0.06287 0.00417 0.00190 0.00334 C34 1 0.711347 0.045903 0.703875 11.00000 0.03856 0.04310 = 0.05555 0.00580 0.00638 0.00054 N49 5 0.561839 0.255321 0.596932 11.00000 0.09066 0.06335 = 0.03992 0.01179 0.01710 0.02537 AFIX 43 H49 2 0.564436 0.265822 0.616767 11.00000 -1.20000 AFIX 0 N52 5 0.580359 0.138562 0.556338 11.00000 0.11549 0.07550 = 0.04534 0.01378 0.02458 0.03970 AFIX 93 H52A 2 0.569834 0.203806 0.544156 11.00000 -1.20000 H52B 2 0.591507 0.068818 0.548927 11.00000 -1.20000 AFIX 0 C9 1 0.459850 -0.005406 0.701014 11.00000 0.03252 0.04805 = 0.05107 -0.00165 0.00545 0.00143 C10 1 0.451808 -0.114921 0.718216 11.00000 0.04797 0.04920 = 0.05858 0.00377 0.01452 0.00628 AFIX 43 H10 2 0.450583 -0.196912 0.709029 11.00000 -1.20000 AFIX 0 C29 1 0.655487 -0.315266 0.706372 11.00000 0.05692 0.04603 = 0.08571 0.00435 0.02502 -0.00122 AFIX 43 H29 2 0.649156 -0.306153 0.726436 11.00000 -1.20000 AFIX 0 C21 1 0.645868 -0.055467 0.742503 11.00000 0.03969 0.03947 = 0.05209 0.00776 0.00506 0.00067 C15 1 0.423696 0.087322 0.638122 11.00000 0.04779 0.04949 = 0.05250 -0.00146 0.00003 0.00305 C14 1 0.460346 0.115376 0.715290 11.00000 0.05076 0.04846 = 0.06306 -0.00333 0.00921 -0.00198 AFIX 43 H14 2 0.465762 0.190081 0.704352 11.00000 -1.20000 AFIX 0 C11 1 0.445621 -0.103382 0.748769 11.00000 0.05205 0.06739 = 0.06081 0.01169 0.01766 0.00840 AFIX 43 H11 2 0.441197 -0.177594 0.760143 11.00000 -1.20000 AFIX 0 C43 1 0.454591 0.659870 0.522475 11.00000 0.07769 0.07180 = 0.04417 0.00937 0.01622 0.01818 C41 1 0.509606 0.571616 0.569695 11.00000 0.07983 0.06393 = 0.04580 0.01197 0.02174 0.02301 C3 1 0.458061 -0.179895 0.650313 11.00000 0.05881 0.04720 = 0.05644 -0.00510 0.01638 -0.00164 C26 1 0.600062 -0.016532 0.751783 11.00000 0.04662 0.06492 = 0.05903 0.00294 0.00413 0.00730 AFIX 43 H26 2 0.570962 0.014799 0.736797 11.00000 -1.20000 AFIX 0 C39 1 0.760853 -0.013387 0.707335 11.00000 0.04950 0.05644 = 0.07840 0.00491 0.01378 0.00185 AFIX 43 H39 2 0.763002 -0.103749 0.706835 11.00000 -1.20000 AFIX 0 C42 1 0.476282 0.553912 0.539905 11.00000 0.08255 0.05769 = 0.04884 0.00579 0.01988 0.01653 AFIX 43 H42 2 0.468813 0.470341 0.531899 11.00000 -1.20000 AFIX 0 C47 1 0.534331 0.460967 0.588640 11.00000 0.08949 0.07318 = 0.04487 0.01338 0.01790 0.02287 AFIX 43 H47 2 0.546433 0.470951 0.610252 11.00000 -1.20000 AFIX 0 C35 1 0.708805 0.179171 0.703895 11.00000 0.05147 0.04521 = 0.11142 0.00444 0.01288 -0.00194 AFIX 43 H35 2 0.675667 0.220724 0.700955 11.00000 -1.20000 AFIX 0 C13 1 0.452918 0.125898 0.745438 11.00000 0.05990 0.06760 = 0.06626 -0.01939 0.01490 -0.00290 AFIX 43 H13 2 0.452596 0.207895 0.754445 11.00000 -1.20000 AFIX 0 C20 1 0.435846 0.147465 0.612256 11.00000 0.06853 0.07035 = 0.05896 0.00889 0.00012 0.00324 AFIX 43 H20 2 0.469136 0.133559 0.607477 11.00000 -1.20000 AFIX 0 C50 1 0.579407 0.145440 0.586295 11.00000 0.07208 0.06559 = 0.04236 0.00860 0.01634 0.01749 C44 1 0.465714 0.785015 0.534582 11.00000 0.08651 0.06529 = 0.04701 0.00886 0.02043 0.02822 C22 1 0.688705 -0.100801 0.765404 11.00000 0.04858 0.07233 = 0.06341 0.01671 0.00749 0.01436 AFIX 43 H22 2 0.720123 -0.127032 0.759747 11.00000 -1.20000 AFIX 0 C30 1 0.658681 -0.437728 0.694221 11.00000 0.07950 0.04277 = 0.12307 0.00423 0.04040 -0.00331 AFIX 43 H30 2 0.654492 -0.510883 0.706008 11.00000 -1.20000 AFIX 0 C38 1 0.807106 0.059881 0.711521 11.00000 0.04070 0.08400 = 0.09677 0.00126 0.01599 -0.00479 AFIX 43 H38 2 0.840344 0.018983 0.714202 11.00000 -1.20000 AFIX 0 C46 1 0.519010 0.695040 0.581717 11.00000 0.10006 0.07031 = 0.04792 0.00414 0.01143 0.02054 AFIX 43 H46 2 0.540195 0.706992 0.601828 11.00000 -1.20000 AFIX 0 C25 1 0.596501 -0.023068 0.782771 11.00000 0.05766 0.09894 = 0.06590 -0.00285 0.01854 0.00634 AFIX 43 H25 2 0.565314 0.003526 0.788642 11.00000 -1.20000 AFIX 0 C33 1 0.671819 -0.221917 0.659412 11.00000 0.08135 0.05513 = 0.05690 0.00603 0.00725 0.01578 AFIX 43 H33 2 0.676370 -0.149298 0.647540 11.00000 -1.20000 AFIX 0 C31 1 0.668052 -0.451714 0.664698 11.00000 0.07496 0.05012 = 0.11839 -0.02089 0.01198 0.00444 AFIX 43 H31 2 0.669523 -0.534545 0.656312 11.00000 -1.20000 AFIX 0 C12 1 0.445986 0.017637 0.762421 11.00000 0.04857 0.08924 = 0.05164 -0.00628 0.01034 0.00302 AFIX 43 H12 2 0.441579 0.025732 0.782919 11.00000 -1.20000 AFIX 0 N53 5 0.372954 1.070810 0.479461 11.00000 0.11896 0.09297 = 0.06358 0.02851 0.03474 0.04743 C32 1 0.675263 -0.344549 0.647471 11.00000 0.09637 0.07482 = 0.06606 -0.01052 0.00647 0.02588 AFIX 43 H32 2 0.682504 -0.354774 0.627652 11.00000 -1.20000 AFIX 0 C16 1 0.373939 0.108246 0.644777 11.00000 0.04911 0.10353 = 0.07116 0.00038 -0.00004 0.02176 AFIX 43 H16 2 0.365089 0.066921 0.661897 11.00000 -1.20000 AFIX 0 C4 1 0.497307 -0.273573 0.659806 11.00000 0.09423 0.04911 = 0.05791 -0.00505 0.01992 0.01383 AFIX 43 H4 2 0.531366 -0.247676 0.670620 11.00000 -1.20000 AFIX 0 C37 1 0.804139 0.192413 0.711731 11.00000 0.05384 0.08265 = 0.11934 0.00777 0.01534 -0.02144 AFIX 43 H37 2 0.835282 0.242104 0.714225 11.00000 -1.20000 AFIX 0 C45 1 0.497187 0.801501 0.564115 11.00000 0.11215 0.06172 = 0.05686 0.00270 0.01525 0.01969 AFIX 43 H45 2 0.503910 0.884900 0.572372 11.00000 -1.20000 AFIX 0 C24 1 0.639524 -0.069311 0.804942 11.00000 0.08180 0.09111 = 0.05675 0.00917 0.01308 -0.00062 AFIX 43 H24 2 0.637484 -0.074693 0.825915 11.00000 -1.20000 AFIX 0 C23 1 0.685410 -0.107448 0.796065 11.00000 0.06479 0.08642 = 0.05714 0.02000 0.00164 0.01411 AFIX 43 H23 2 0.714551 -0.138136 0.811120 11.00000 -1.20000 AFIX 0 C5 1 0.487535 -0.403474 0.653761 11.00000 0.14297 0.05322 = 0.07509 -0.00333 0.04174 0.01623 AFIX 43 H5 2 0.514299 -0.464765 0.660951 11.00000 -1.20000 AFIX 0 C19 1 0.398653 0.228349 0.593428 11.00000 0.10327 0.08263 = 0.07723 0.02204 -0.01670 0.00213 AFIX 43 H19 2 0.406853 0.267971 0.575917 11.00000 -1.20000 AFIX 0 C6 1 0.439017 -0.441185 0.637384 11.00000 0.16372 0.05509 = 0.13245 -0.02616 0.07238 -0.01710 AFIX 43 H6 2 0.432377 -0.529100 0.633060 11.00000 -1.20000 AFIX 0 C60 1 0.398733 0.531889 0.482622 11.00000 0.10118 0.12840 = 0.07424 -0.00420 0.00509 -0.00227 AFIX 137 H60A 2 0.372373 0.543342 0.463325 11.00000 -1.50000 H60B 2 0.381916 0.494909 0.498205 11.00000 -1.50000 H60C 2 0.426535 0.474545 0.479132 11.00000 -1.50000 AFIX 0 C17 1 0.337019 0.190888 0.625970 11.00000 0.06395 0.12029 = 0.09359 -0.01396 -0.01389 0.03755 AFIX 43 H17 2 0.303719 0.205937 0.630637 11.00000 -1.20000 AFIX 0 C36 1 0.755470 0.251866 0.708282 11.00000 0.07535 0.05435 = 0.14452 0.00349 0.00941 -0.01711 AFIX 43 H36 2 0.753615 0.342255 0.708884 11.00000 -1.20000 AFIX 0 C18 1 0.350040 0.249956 0.600530 11.00000 0.09229 0.08288 = 0.10058 -0.00216 -0.03898 0.02439 AFIX 43 H18 2 0.325429 0.305415 0.587968 11.00000 -1.20000 AFIX 0 C54 1 0.438980 1.007623 0.528473 11.00000 0.13553 0.06870 = 0.07980 0.00263 0.01166 0.03642 AFIX 23 H54A 2 0.473340 1.034635 0.541360 11.00000 -1.20000 H54B 2 0.413510 1.000795 0.541893 11.00000 -1.20000 AFIX 0 C55 1 0.419630 1.107175 0.503313 11.00000 0.15332 0.07127 = 0.13245 0.01972 0.05760 0.03939 AFIX 23 H55A 2 0.411429 1.186750 0.513268 11.00000 -1.20000 H55B 2 0.448794 1.126392 0.493085 11.00000 -1.20000 AFIX 0 C2 1 0.408803 -0.219905 0.633249 11.00000 0.07023 0.07545 = 0.15911 -0.03638 0.00723 -0.00629 AFIX 43 H2 2 0.381905 -0.159120 0.625895 11.00000 -1.20000 AFIX 0 C58 1 0.355726 1.185055 0.460372 11.00000 0.21085 0.14346 = 0.15015 0.07352 0.09840 0.11306 AFIX 23 H58A 2 0.384833 1.215468 0.451234 11.00000 -1.20000 H58B 2 0.346691 1.254145 0.473445 11.00000 -1.20000 AFIX 0 C63 1 0.332931 1.017609 0.492862 11.00000 0.14022 0.14847 = 0.11768 0.02484 0.04889 0.05009 AFIX 23 H63A 2 0.320781 1.081943 0.506000 11.00000 -1.20000 H63B 2 0.347053 0.943415 0.505872 11.00000 -1.20000 AFIX 0 C61 1 0.399201 -0.352283 0.626961 11.00000 0.10452 0.08898 = 0.21192 -0.06185 0.02720 -0.03783 AFIX 43 H61 2 0.365693 -0.379848 0.615677 11.00000 -1.20000 AFIX 0 C66 1 0.304906 1.151662 0.433208 11.00000 0.16386 0.34222 = 0.09416 0.08171 0.05546 0.12272 AFIX 23 H66A 2 0.289630 1.231484 0.423112 11.00000 -1.20000 H66B 2 0.315867 1.097787 0.417488 11.00000 -1.20000 AFIX 0 C65 1 0.265073 1.084049 0.445765 11.00000 0.22228 0.22287 = 0.13989 0.03805 0.01365 0.11695 AFIX 23 H65A 2 0.237751 1.050261 0.428457 11.00000 -1.20000 H65B 2 0.247817 1.145657 0.457187 11.00000 -1.20000 AFIX 0 C64 1 0.286883 0.975662 0.466905 11.00000 0.15502 0.28073 = 0.14567 0.03630 0.01690 0.08713 AFIX 23 H64A 2 0.298960 0.907193 0.454807 11.00000 -1.20000 H64B 2 0.258556 0.940180 0.475991 11.00000 -1.20000 AFIX 0 HKLF 4 REM des6_a.res in I2/a REM R1 = 0.0530 for 10718 Fo > 4sig(Fo) and 0.1286 for all 22366 data REM 569 parameters refined using 0 restraints END WGHT 0.0567 3.2298 REM Highest difference peak 0.829, deepest hole -0.605, 1-sigma level 0.063 Q1 1 0.3536 1.2453 0.4377 11.00000 0.05 0.83 Q2 1 0.5806 0.3038 0.6586 11.00000 0.05 0.54 Q3 1 0.4892 -0.0441 0.6290 11.00000 0.05 0.50 Q4 1 0.4738 0.1123 0.6627 11.00000 0.05 0.50 Q5 1 0.5663 -0.1744 0.6689 11.00000 0.05 0.46 Q6 1 0.6671 0.1183 0.6668 11.00000 0.05 0.40 Q7 1 0.6501 0.1462 0.6994 11.00000 0.05 0.39 Q8 1 0.5685 0.0174 0.6640 11.00000 0.05 0.39 Q9 1 0.5585 0.0752 0.6604 11.00000 0.05 0.39 Q10 1 0.6622 -0.0128 0.6670 11.00000 0.05 0.39 Q11 1 0.5617 0.0561 0.6764 11.00000 0.05 0.37 Q12 1 0.3989 1.2394 0.4725 11.00000 0.05 0.35 Q13 1 0.3499 1.1620 0.4559 11.00000 0.05 0.35 Q14 1 0.5236 -0.0125 0.6589 11.00000 0.05 0.34 Q15 1 0.4875 0.1456 0.6275 11.00000 0.05 0.32 Q16 1 0.5290 0.0510 0.7152 11.00000 0.05 0.32 Q17 1 0.5368 0.0568 0.6371 11.00000 0.05 0.31 Q18 1 0.3725 1.0537 0.5167 11.00000 0.05 0.31 Q19 1 0.6886 -0.0023 0.7001 11.00000 0.05 0.31 Q20 1 0.5182 0.0567 0.6613 11.00000 0.05 0.30 Q21 1 0.6215 -0.0140 0.6718 11.00000 0.05 0.30 Q22 1 0.6077 -0.0102 0.6836 11.00000 0.05 0.30 Q23 1 0.4599 -0.0961 0.7372 11.00000 0.05 0.29 Q24 1 0.5611 -0.0007 0.6375 11.00000 0.05 0.29 Q25 1 0.4686 0.0003 0.6879 11.00000 0.05 0.29 Q26 1 0.5682 0.0152 0.6081 11.00000 0.05 0.29 Q27 1 0.5997 0.0401 0.6950 11.00000 0.05 0.29 Q28 1 0.6071 0.0567 0.6378 11.00000 0.05 0.28 Q29 1 0.5643 -0.0755 0.6628 11.00000 0.05 0.28 Q30 1 0.5830 0.0564 0.6576 11.00000 0.05 0.28 Q31 1 0.5528 0.0499 0.6930 11.00000 0.05 0.27 Q32 1 0.6110 0.0630 0.6151 11.00000 0.05 0.27 ; _shelx_res_checksum 64344 _shelx_fab_file ; 0 0 -66 3.7655 -0.0073 0 0 -64 3.1597 0.2402 0 0 -62 1.2843 -0.1987 0 0 -60 -0.0702 -0.1456 0 0 -58 4.7739 0.3654 0 0 -56 5.8904 -0.1093 0 0 -54 -0.5262 -0.2634 0 0 -52 0.5548 0.3108 0 0 -50 6.1642 -0.1338 0 0 -48 2.8466 -0.1853 0 0 -46 -1.5379 0.5487 0 0 -44 0.1356 -0.2916 0 0 -42 0.7208 -0.5497 0 0 -40 -0.6282 0.8148 0 0 -38 -0.2797 0.0870 0 0 -36 1.1711 -0.7926 0 0 -34 2.7513 0.5178 0 0 -32 2.2509 0.1128 0 0 -30 0.2085 -0.5948 0 0 -28 0.4461 0.8235 0 0 -26 1.6671 -0.0385 0 0 -24 1.6153 -1.1939 0 0 -22 -0.5076 1.0246 0 0 -20 -0.9034 0.7342 0 0 -18 6.0419 -1.4736 0 0 -16 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0.0065 2 8 -30 3.0882 -0.0110 2 8 -28 3.6736 0.0110 2 8 -26 3.8760 0.0028 2 8 -24 3.8209 -0.0183 2 8 -22 1.7724 0.0082 2 8 -20 -0.0625 0.0184 2 8 -18 0.7125 -0.0050 2 8 -16 0.7419 0.0002 2 8 -14 -0.5621 0.0106 2 8 -12 -0.5160 -0.0070 2 8 -10 -0.2724 -0.0126 2 8 -8 -0.3996 0.0013 2 8 -6 0.2210 0.0051 2 8 -4 0.6333 0.0017 2 8 -2 0.5425 -0.0017 2 8 0 0.9516 -0.0038 2 8 2 1.4346 -0.0001 2 8 4 0.3103 -0.0034 2 8 6 -1.6993 -0.0038 2 8 8 -1.6060 0.0112 2 8 10 -0.4495 0.0046 2 8 12 -0.2949 -0.0140 2 8 14 0.3509 -0.0039 2 8 16 0.4456 0.0002 2 8 18 -0.8178 -0.0053 2 8 20 -0.8864 0.0122 2 8 22 -0.5453 0.0087 2 8 24 0.1583 -0.0157 2 8 26 2.0599 -0.0059 2 8 28 1.7146 0.0066 2 8 30 1.0178 -0.0005 2 8 32 2.9571 -0.0006 2 8 34 2.0076 -0.0038 2 8 36 -1.5677 -0.0024 2 8 38 -2.2245 0.0082 2 8 40 -1.2534 -0.0002 2 8 42 0.8811 0.0021 2 8 44 2.8398 0.0209 2 8 46 -0.0489 0.0106 2 8 48 -1.7177 0.0028 2 8 50 3.8452 0.0043 2 8 52 6.5351 -0.0193 2 8 54 0.8416 -0.0056 2 8 56 -3.5150 0.0426 2 9 -57 -0.0822 0.0633 2 9 -55 0.9956 0.0409 2 9 -53 0.8600 -0.0122 2 9 -51 -0.0015 -0.0228 2 9 -49 -0.0661 -0.0216 2 9 -47 1.0205 -0.0264 2 9 -45 0.4857 -0.0115 2 9 -43 -1.0239 -0.0109 2 9 -41 0.1419 -0.0133 2 9 -39 1.1615 0.0066 2 9 -37 0.7981 -0.0002 2 9 -35 2.0922 -0.0160 2 9 -33 2.0575 0.0038 2 9 -31 0.7520 0.0155 2 9 -29 2.7507 0.0007 2 9 -27 3.6894 -0.0100 2 9 -25 0.4277 -0.0068 2 9 -23 -1.0722 0.0029 2 9 -21 1.1003 0.0031 2 9 -19 2.9136 -0.0014 2 9 -17 2.4954 0.0027 2 9 -15 1.8222 0.0022 2 9 -13 1.9193 -0.0029 2 9 -11 0.8499 0.0001 2 9 -9 0.1604 0.0069 2 9 -7 1.8708 0.0050 2 9 -5 1.9178 -0.0080 2 9 -3 -0.8967 -0.0008 2 9 -1 -2.4908 0.0190 2 9 1 -1.1591 -0.0027 2 9 3 1.9824 -0.0187 2 9 5 3.8106 0.0150 2 9 7 3.2862 0.0117 2 9 9 2.9069 -0.0226 2 9 11 2.0250 -0.0010 2 9 13 0.4213 0.0162 2 9 15 0.5344 -0.0138 2 9 17 1.0679 -0.0080 2 9 19 0.9405 0.0183 2 9 21 0.3744 -0.0038 2 9 23 -1.0113 -0.0182 2 9 25 0.2942 0.0110 2 9 27 3.6334 0.0128 2 9 29 2.7840 -0.0130 2 9 31 0.1037 -0.0051 2 9 33 -0.1945 0.0086 2 9 35 -0.9234 -0.0009 2 9 37 -1.7179 0.0061 2 9 39 0.0287 0.0173 2 9 41 1.5036 0.0047 2 9 43 -0.1227 0.0046 2 9 45 -1.9017 0.0140 2 9 47 -0.5493 0.0001 2 9 49 0.2881 -0.0088 2 9 51 -1.8822 -0.0023 2 9 53 -1.6731 0.0038 2 9 55 0.9075 0.0259 2 10 -54 0.1885 0.0401 2 10 -52 2.2200 0.0465 2 10 -50 -0.5707 0.0402 2 10 -48 -5.5214 -0.0050 2 10 -46 -1.0651 -0.0339 2 10 -44 3.8398 -0.0079 2 10 -42 2.3238 0.0043 2 10 -40 2.9593 -0.0065 2 10 -38 2.9843 -0.0010 2 10 -36 -0.3376 -0.0069 2 10 -34 0.3550 -0.0173 2 10 -32 2.2272 -0.0026 2 10 -30 0.7704 0.0032 2 10 -28 -1.0321 -0.0040 2 10 -26 -2.2374 0.0028 2 10 -24 -0.8974 0.0028 2 10 -22 1.1690 -0.0097 2 10 -20 -0.3896 -0.0054 2 10 -18 1.2222 0.0081 2 10 -16 5.8359 0.0026 2 10 -14 3.2808 -0.0060 2 10 -12 0.4582 0.0038 2 10 -10 2.5456 0.0024 2 10 -8 -0.2441 -0.0131 2 10 -6 -2.0886 -0.0008 2 10 -4 2.6537 0.0129 2 10 -2 0.7770 -0.0053 2 10 0 -3.4325 -0.0054 2 10 2 1.2958 0.0111 2 10 4 2.3919 -0.0040 2 10 6 -1.7408 -0.0094 2 10 8 1.6038 0.0156 2 10 10 3.9685 0.0109 2 10 12 -0.7079 -0.0124 2 10 14 -1.9349 -0.0067 2 10 16 -1.1343 0.0012 2 10 18 -2.5095 -0.0018 2 10 20 -1.0027 0.0040 2 10 22 2.1029 -0.0013 2 10 24 3.0962 -0.0145 2 10 26 1.7264 0.0010 2 10 28 -0.5084 0.0172 2 10 30 1.1901 -0.0018 2 10 32 3.0381 -0.0157 2 10 34 -0.3219 -0.0003 2 10 36 -0.6519 0.0088 2 10 38 1.6420 0.0035 2 10 40 -1.5944 0.0040 2 10 42 -3.1145 0.0073 2 10 44 -0.7076 0.0137 2 10 46 -1.9983 0.0224 2 10 48 -2.6276 0.0123 2 10 50 -0.4434 -0.0027 2 10 52 -0.4577 -0.0038 2 11 -49 0.3213 0.0322 2 11 -47 2.5769 -0.0164 2 11 -45 4.2151 -0.0271 2 11 -43 0.7511 0.0125 2 11 -41 -2.3669 0.0173 2 11 -39 0.3144 0.0057 2 11 -37 3.1481 0.0163 2 11 -35 1.5252 0.0027 2 11 -33 0.0225 -0.0115 2 11 -31 0.8909 0.0036 2 11 -29 -0.1771 -0.0001 2 11 -27 -2.6155 -0.0113 2 11 -25 -1.6433 -0.0017 2 11 -23 0.4418 0.0026 2 11 -21 0.3819 -0.0004 2 11 -19 1.8905 -0.0030 2 11 -17 4.2732 -0.0038 2 11 -15 2.2625 0.0030 2 11 -13 0.0925 0.0014 2 11 -11 1.9410 -0.0018 2 11 -9 1.7805 0.0066 2 11 -7 -0.1083 0.0003 2 11 -5 1.7160 -0.0093 2 11 -3 2.3526 0.0032 2 11 -1 0.2365 0.0066 2 11 1 2.0765 -0.0017 2 11 3 3.9224 0.0050 2 11 5 0.3472 0.0026 2 11 7 -1.7114 -0.0145 2 11 9 -0.1410 -0.0056 2 11 11 -0.8795 0.0128 2 11 13 -2.9325 0.0023 2 11 15 -3.2743 -0.0045 2 11 17 -3.2099 0.0064 2 11 19 -1.8513 -0.0040 2 11 21 1.3612 -0.0150 2 11 23 2.6992 0.0012 2 11 25 1.3862 0.0084 2 11 27 0.9337 0.0071 2 11 29 2.3465 0.0134 2 11 31 2.7587 -0.0001 2 11 33 -0.3503 -0.0175 2 11 35 -3.9493 -0.0091 2 11 37 -3.1346 0.0027 2 11 39 -0.4127 0.0095 2 11 41 1.0146 0.0092 2 11 43 2.8455 -0.0006 2 11 45 1.3787 0.0121 2 11 47 -4.3820 0.0375 2 11 49 -4.2811 0.0273 2 12 -46 -1.0450 0.0144 2 12 -44 -1.4224 -0.0188 2 12 -42 -1.5368 -0.0213 2 12 -40 -5.7434 0.0135 2 12 -38 -3.0590 0.0174 2 12 -36 6.8319 -0.0027 2 12 -34 8.0486 -0.0056 2 12 -32 1.4487 -0.0026 2 12 -30 -1.7318 0.0011 2 12 -28 -1.2047 0.0076 2 12 -26 0.7534 0.0029 2 12 -24 3.6769 0.0021 2 12 -22 4.2849 0.0106 2 12 -20 1.7599 0.0013 2 12 -18 0.2887 -0.0052 2 12 -16 1.2829 0.0110 2 12 -14 1.4092 0.0117 2 12 -12 0.1499 -0.0019 2 12 -10 -0.7467 0.0010 2 12 -8 -0.9932 0.0036 2 12 -6 1.1042 -0.0032 2 12 -4 4.4343 -0.0061 2 12 -2 4.6466 -0.0050 2 12 0 3.3593 0.0030 2 12 2 3.5020 0.0115 2 12 4 3.6675 0.0061 2 12 6 3.0479 -0.0083 2 12 8 1.3966 -0.0144 2 12 10 0.3171 -0.0017 2 12 12 1.3024 0.0074 2 12 14 0.1058 -0.0050 2 12 16 -2.8241 -0.0051 2 12 18 -0.8784 0.0104 2 12 20 3.0905 0.0061 2 12 22 2.6779 -0.0064 2 12 24 0.9620 -0.0044 2 12 26 1.4543 0.0077 2 12 28 -0.0446 0.0147 2 12 30 -4.7376 0.0070 2 12 32 -4.6187 -0.0053 2 12 34 1.1449 -0.0292 2 12 36 2.5686 -0.0414 2 12 38 -0.1187 0.0008 2 12 40 -0.8988 0.0158 2 12 42 -2.3899 -0.0049 2 12 44 -2.9983 0.0695 2 13 -41 -6.4426 0.0010 2 13 -39 -7.3981 0.0171 2 13 -37 -0.5716 0.0112 2 13 -35 6.3881 -0.0043 2 13 -33 9.8347 -0.0137 2 13 -31 9.1120 -0.0150 2 13 -29 4.7645 -0.0062 2 13 -27 -0.0585 0.0074 2 13 -25 -2.2600 0.0091 2 13 -23 0.0873 0.0042 2 13 -21 1.5868 0.0081 2 13 -19 -1.4188 0.0029 2 13 -17 -0.5677 -0.0094 2 13 -15 1.4650 0.0047 2 13 -13 -3.7528 0.0188 2 13 -11 -4.7678 0.0003 2 13 -9 1.0143 -0.0074 2 13 -7 0.4817 0.0093 2 13 -5 -1.0971 0.0047 2 13 -3 2.3287 -0.0140 2 13 -1 3.0504 -0.0049 2 13 1 2.5547 0.0146 2 13 3 3.3037 0.0061 2 13 5 2.3319 -0.0120 2 13 7 2.9927 -0.0052 2 13 9 4.1414 0.0072 2 13 11 1.3868 -0.0050 2 13 13 -0.8685 -0.0208 2 13 15 -0.8407 -0.0103 2 13 17 -1.7529 0.0079 2 13 19 -1.6943 0.0043 2 13 21 1.2063 -0.0076 2 13 23 2.8284 -0.0094 2 13 25 1.1498 -0.0082 2 13 27 0.6077 -0.0018 2 13 29 0.5946 0.0102 2 13 31 -2.4253 0.0144 2 13 33 -0.9818 0.0201 2 13 35 5.0112 0.0254 2 13 37 1.3421 -0.0057 2 13 39 -6.5918 -0.0589 2 14 -34 3.7065 -0.0241 2 14 -32 2.2531 -0.0256 2 14 -30 -0.2397 -0.0109 2 14 -28 3.4095 0.0080 2 14 -26 5.8496 0.0067 2 14 -24 1.2172 -0.0105 2 14 -22 0.0252 -0.0037 2 14 -20 1.9307 0.0117 2 14 -18 -2.5806 -0.0059 2 14 -16 -6.4263 -0.0141 2 14 -14 -3.7850 0.0099 2 14 -12 -2.5590 0.0102 2 14 -10 -3.5282 -0.0028 2 14 -8 -1.7250 0.0084 2 14 -6 0.9972 0.0092 2 14 -4 2.9178 -0.0052 2 14 -2 5.2593 -0.0029 2 14 0 5.0831 0.0016 2 14 2 0.8122 -0.0042 2 14 4 0.3794 -0.0057 2 14 6 4.9817 0.0015 2 14 8 2.3990 0.0069 2 14 10 -4.6509 -0.0021 2 14 12 -3.1041 -0.0138 2 14 14 -0.3348 -0.0052 2 14 16 -2.6830 0.0104 2 14 18 -0.5080 0.0085 2 14 20 2.7436 0.0008 2 14 22 0.3060 0.0082 2 14 24 0.4969 0.0042 2 14 26 2.9533 -0.0278 2 14 28 0.5376 -0.0213 2 14 30 -0.8633 0.0300 2 14 32 2.8391 0.0253 2 15 -23 5.2406 -0.0126 2 15 -21 -1.3634 0.0022 2 15 -19 -2.5222 0.0235 2 15 -17 3.1084 0.0036 2 15 -15 -3.4218 -0.0237 2 15 -13 -13.3313 -0.0208 2 15 -11 -4.2910 -0.0040 2 15 -9 7.0789 0.0090 2 15 -7 5.1754 0.0114 2 15 -1 12.2935 0.0091 2 15 1 15.0306 -0.0116 2 15 3 0.0708 -0.0199 2 15 5 -14.2721 0.0059 2 15 7 0.2461 0.0107 2 15 9 9.9583 -0.0160 2 15 11 -6.6536 0.0042 2 15 13 -9.0805 0.0421 2 15 15 6.6987 0.0047 2 15 17 7.8249 -0.0359 2 15 19 1.0755 -0.0099 2 15 21 0.3211 0.0052 2 15 23 -0.0627 0.0023 3 1 -68 -4.0754 0.0236 3 1 -66 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2 -45 1.3233 -0.0344 21 2 -43 3.6013 0.0185 21 2 -41 1.8116 0.0191 21 2 -39 -0.0536 -0.0142 21 2 -37 0.0004 -0.0074 21 2 -35 0.5202 0.0011 21 2 -33 -0.7519 0.0024 21 2 -31 -0.4630 0.0130 21 2 -29 1.8560 -0.0043 21 2 -27 0.7552 -0.0232 21 2 -25 -0.3264 0.0103 21 2 -23 1.7769 0.0271 21 2 -21 1.2928 -0.0172 21 2 -19 0.8559 -0.0267 21 2 -17 3.3381 0.0113 21 2 -15 1.6141 0.0105 21 2 -13 -1.2897 -0.0016 21 2 -11 0.7761 0.0029 21 2 -9 1.5836 -0.0201 21 2 -7 -0.0724 -0.0062 21 2 -5 -0.1307 0.0478 21 2 -3 -0.6393 0.0027 21 2 -1 -0.6981 -0.0550 21 2 1 1.2951 0.0074 21 2 3 1.9439 0.0340 21 2 5 0.4145 -0.0138 21 2 7 -1.8198 -0.0099 21 2 9 -2.1234 -0.0127 21 2 11 0.5958 -0.0134 21 2 13 0.9482 0.0447 21 2 15 -1.3308 0.0174 21 2 17 -0.7421 -0.0446 21 2 19 0.4020 0.0117 21 2 21 0.3354 0.0302 21 2 23 1.3600 -0.0193 21 2 25 0.0465 -0.0001 21 2 27 -3.3991 -0.0049 21 2 29 -2.7103 -0.0329 21 2 31 0.6810 0.0110 21 2 33 2.0358 0.0136 21 2 35 2.9192 -0.0129 21 2 37 4.8805 0.0245 21 2 39 3.9960 0.0201 21 2 41 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22 6 -36 -2.6531 -0.0037 22 6 -34 -2.4391 -0.0192 22 6 -32 -1.5745 -0.0124 22 6 -30 -2.1765 0.0189 22 6 -28 -4.8273 0.0170 22 6 -26 -2.4423 -0.0095 22 6 -24 4.6787 -0.0063 22 6 -22 5.0338 0.0065 22 6 -20 -0.4950 0.0053 22 6 -18 -1.4264 0.0004 22 6 -16 -1.0224 -0.0077 22 6 -14 -3.8843 -0.0067 22 6 -12 -2.9524 0.0044 22 6 -10 0.4942 0.0022 22 6 -8 -1.2059 -0.0036 22 6 -6 -2.8397 0.0011 22 6 -4 -0.3038 0.0043 22 6 -2 0.0749 0.0020 22 6 0 -1.1053 -0.0065 22 6 2 0.1251 -0.0093 22 6 4 -0.1666 0.0057 22 6 6 -2.5269 0.0048 22 6 8 -2.8765 -0.0149 22 6 10 -2.4200 -0.0114 22 6 12 -2.3328 0.0006 22 6 14 -1.4827 0.0048 22 6 16 -1.5769 0.0121 22 6 18 -2.5939 0.0010 22 6 20 -2.2387 -0.0118 22 6 22 -1.6697 -0.0067 22 6 24 -1.4268 -0.0170 22 6 26 0.1863 -0.0159 22 6 28 1.2082 0.0124 22 6 30 0.4669 0.0133 22 6 32 1.6786 0.0032 22 6 34 3.1085 0.0028 22 6 36 -1.0750 -0.0156 22 6 38 -5.0744 -0.0295 22 6 40 -0.5427 -0.0306 22 7 -55 0.2472 0.0598 22 7 -53 0.6717 0.0330 22 7 -51 1.1803 -0.0163 22 7 -49 -0.2926 -0.0042 22 7 -47 1.1390 -0.0040 22 7 -45 3.9218 -0.0174 22 7 -43 0.5480 0.0014 22 7 -41 -3.2984 -0.0053 22 7 -39 -1.9189 -0.0171 22 7 -37 -0.7099 0.0188 22 7 -35 -0.1072 0.0050 22 7 -33 0.6092 -0.0444 22 7 -31 0.0316 -0.0025 22 7 -29 1.2053 0.0383 22 7 -27 0.8154 -0.0092 22 7 -25 -3.0178 -0.0236 22 7 -23 -1.5585 0.0107 22 7 -21 2.7970 0.0066 22 7 -19 1.7124 -0.0025 22 7 -17 -1.0572 0.0056 22 7 -15 -2.6933 -0.0092 22 7 -13 -3.5023 -0.0112 22 7 -11 -2.0561 0.0220 22 7 -9 -1.1919 0.0196 22 7 -7 -1.1159 -0.0157 22 7 -5 -0.5009 -0.0096 22 7 -3 -2.4217 0.0032 22 7 -1 -3.5272 -0.0207 22 7 1 -0.7071 -0.0108 22 7 3 -0.2870 0.0241 22 7 5 -2.1994 0.0076 22 7 7 -1.7033 -0.0078 22 7 9 -1.7131 0.0089 22 7 11 -2.7470 -0.0050 22 7 13 -1.3737 -0.0110 22 7 15 -0.2870 0.0164 22 7 17 -1.5413 -0.0028 22 7 19 -1.6417 -0.0266 22 7 21 -1.0510 0.0107 22 7 23 -2.0171 0.0266 22 7 25 -0.3511 0.0087 22 7 27 4.0217 0.0187 22 7 29 3.7658 0.0268 22 7 31 0.3477 0.0201 22 7 33 -0.5468 0.0162 22 7 35 -1.1123 0.0099 22 7 37 -1.1402 0.0078 22 7 39 0.8304 -0.0368 22 8 -52 -2.9419 -0.0053 22 8 -50 -0.9457 0.0164 22 8 -48 -0.3291 -0.0067 22 8 -46 0.0072 -0.0338 22 8 -44 2.7984 -0.0168 22 8 -42 4.9663 -0.0162 22 8 -40 4.5360 -0.0316 22 8 -38 2.9680 0.0034 22 8 -36 1.4860 0.0290 22 8 -34 0.5599 -0.0103 22 8 -32 0.6749 -0.0241 22 8 -30 2.4689 0.0120 22 8 -28 3.3413 0.0136 22 8 -26 1.2283 -0.0132 22 8 -24 -0.3852 -0.0115 22 8 -22 -0.9044 0.0036 22 8 -20 -1.4591 0.0056 22 8 -18 0.7850 0.0030 22 8 -16 3.4186 0.0037 22 8 -14 2.4583 -0.0007 22 8 -12 0.8721 -0.0122 22 8 -10 0.8845 -0.0076 22 8 -8 2.3689 0.0131 22 8 -6 2.9732 0.0102 22 8 -4 0.0327 -0.0096 22 8 -2 -0.6520 -0.0017 22 8 0 2.7834 0.0114 22 8 2 2.9255 -0.0045 22 8 4 1.7942 -0.0048 22 8 6 2.8357 0.0195 22 8 8 0.8572 0.0062 22 8 10 -2.4491 -0.0226 22 8 12 -2.1147 -0.0062 22 8 14 -0.0693 0.0105 22 8 16 0.6415 -0.0048 22 8 18 -1.0554 -0.0054 22 8 20 -1.9145 0.0056 22 8 22 -0.2327 -0.0019 22 8 24 0.0458 -0.0059 22 8 26 1.4160 0.0068 22 8 28 5.1024 0.0126 22 8 30 3.6602 0.0027 22 8 32 0.1218 -0.0064 22 8 34 0.4306 -0.0294 22 8 36 -0.5614 -0.0952 22 9 -49 2.2446 0.0463 22 9 -47 4.7908 0.0780 22 9 -45 1.3252 0.0203 22 9 -43 -2.6195 -0.0291 22 9 -41 0.0989 -0.0053 22 9 -39 2.3764 0.0191 22 9 -37 -0.1485 0.0239 22 9 -35 -1.5548 0.0261 22 9 -33 -1.8622 0.0051 22 9 -31 -2.9068 -0.0072 22 9 -29 0.3062 0.0149 22 9 -27 5.4994 0.0200 22 9 -25 4.5375 -0.0038 22 9 -23 0.2431 -0.0148 22 9 -21 -1.4353 -0.0024 22 9 -19 -1.9833 0.0106 22 9 -17 -1.8153 0.0036 22 9 -15 0.6025 -0.0075 22 9 -13 2.1979 -0.0034 22 9 -11 0.3875 -0.0008 22 9 -9 -1.2808 -0.0015 22 9 -7 0.4689 0.0032 22 9 -5 2.5005 0.0006 22 9 -3 1.8720 -0.0044 22 9 -1 1.8159 -0.0026 22 9 1 4.2576 0.0022 22 9 3 5.2510 0.0105 22 9 5 2.9402 0.0027 22 9 7 0.8652 -0.0198 22 9 9 0.6599 -0.0154 22 9 11 0.6179 0.0064 22 9 13 1.4426 0.0105 22 9 15 2.2122 0.0042 22 9 17 -0.9018 -0.0057 22 9 19 -2.5131 -0.0159 22 9 21 2.4974 -0.0161 22 9 23 3.6453 -0.0155 22 9 25 -1.3635 -0.0079 22 9 27 0.0535 0.0073 22 9 29 3.8580 -0.0216 22 9 31 -0.4022 -0.1027 22 9 33 -4.1235 -0.1635 22 10 -46 0.3443 0.1363 22 10 -44 -4.1256 0.0231 22 10 -42 -2.9756 -0.0682 22 10 -40 -2.6343 -0.0258 22 10 -38 -3.5963 0.0285 22 10 -36 -3.3380 0.0015 22 10 -34 -5.3208 -0.0020 22 10 -32 -5.1057 0.0357 22 10 -30 0.4603 0.0080 22 10 -28 2.6503 -0.0374 22 10 -26 -0.4144 0.0007 22 10 -24 -2.5109 0.0299 22 10 -22 -1.9440 -0.0157 22 10 -20 -0.0185 -0.0150 22 10 -18 -0.3376 0.0324 22 10 -16 -3.9748 0.0091 22 10 -14 -4.6458 -0.0236 22 10 -12 -1.9070 -0.0001 22 10 -10 -3.2526 0.0060 22 10 -8 -6.5298 0.0023 22 10 -6 -3.3564 0.0164 22 10 -4 2.7698 -0.0002 22 10 -2 3.6022 -0.0195 22 10 0 1.7396 -0.0035 22 10 2 2.6380 0.0102 22 10 4 4.3327 0.0076 22 10 6 3.0065 -0.0119 22 10 8 -0.4843 -0.0343 22 10 10 -0.4547 -0.0158 22 10 12 3.5991 0.0189 22 10 14 3.0177 0.0167 22 10 16 -0.9453 -0.0071 22 10 18 1.2931 -0.0133 22 10 20 4.1176 0.0220 22 10 22 1.0022 0.0698 22 10 24 -0.9338 0.0622 22 10 26 -1.6914 0.0198 22 10 28 -4.4178 0.0074 22 10 30 -3.1538 -0.0156 22 11 -41 -3.2243 -0.1629 22 11 -39 -9.8953 0.0075 22 11 -37 -2.0643 0.0367 22 11 -35 7.3534 -0.0420 22 11 -33 2.6941 -0.0236 22 11 -31 -2.2291 0.0257 22 11 -29 -1.0258 0.0172 22 11 -27 -0.8719 -0.0033 22 11 -25 -2.3367 0.0002 22 11 -23 -4.2971 0.0078 22 11 -21 -2.9091 -0.0063 22 11 -19 1.0786 -0.0077 22 11 -17 -0.6452 0.0145 22 11 -15 -3.0469 0.0004 22 11 -13 0.5147 -0.0181 22 11 -11 1.8499 0.0070 22 11 -9 -0.7496 0.0038 22 11 -7 -1.0843 -0.0213 22 11 -5 0.8363 0.0005 22 11 -3 3.1548 0.0089 22 11 -1 3.0053 -0.0197 22 11 1 0.2264 -0.0042 22 11 3 0.5066 0.0258 22 11 5 2.7497 -0.0065 22 11 7 2.2867 -0.0381 22 11 9 2.2543 -0.0065 22 11 11 3.1842 0.0277 22 11 13 0.6603 0.0244 22 11 15 -1.6560 0.0031 22 11 17 1.0286 -0.0322 22 11 19 2.2548 -0.0411 22 11 21 -1.7254 0.0132 22 11 23 -2.9742 0.0711 22 11 25 -0.3261 0.1039 22 12 -36 7.0899 0.0060 22 12 -34 7.2254 0.0427 22 12 -32 -0.1704 0.0355 22 12 -30 -4.6594 0.0047 22 12 -28 -2.8253 -0.0138 22 12 -26 -0.0946 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5.0790 0.0168 23 1 -58 10.7538 -0.0126 23 1 -56 19.3788 0.0111 23 1 -54 17.0442 0.0099 23 1 -52 0.7107 0.0017 23 1 -50 -9.4511 0.0084 23 1 -48 -8.9820 -0.0207 23 1 -46 -8.9155 -0.0158 23 1 -44 -7.7899 0.0363 23 1 -42 -5.8042 0.0072 23 1 -40 -5.2376 -0.0350 23 1 -38 -1.0561 0.0146 23 1 -36 1.3083 0.0267 23 1 -34 -2.1709 -0.0188 23 1 -32 -1.3739 -0.0076 23 1 -30 1.8908 0.0011 23 1 -28 -0.6581 -0.0187 23 1 -26 -3.1337 0.0144 23 1 -24 -0.7169 0.0225 23 1 -22 2.7172 -0.0329 23 1 -20 3.1528 -0.0118 23 1 -18 0.5235 0.0452 23 1 -16 0.4387 0.0005 23 1 -14 3.5666 -0.0409 23 1 -12 3.4837 0.0033 23 1 -10 0.9145 0.0178 23 1 -8 0.2277 -0.0030 23 1 -6 1.1777 0.0069 23 1 -4 2.2281 -0.0010 23 1 -2 1.6299 -0.0209 23 1 0 0.6864 0.0027 23 1 2 0.9777 0.0148 23 1 4 -0.6041 -0.0170 23 1 6 -2.0019 -0.0216 23 1 8 0.4606 0.0168 23 1 10 1.7956 0.0219 23 1 12 0.8643 -0.0166 23 1 14 1.0397 -0.0140 23 1 16 -0.0141 0.0167 23 1 18 -1.1494 0.0017 23 1 20 0.8440 -0.0051 23 1 22 1.3640 0.0103 23 1 24 -1.1748 -0.0146 23 1 26 -1.2630 -0.0078 23 1 28 1.0970 0.0289 23 1 30 0.0011 -0.0147 23 1 32 -4.0785 -0.0367 23 1 34 -3.6849 0.0207 23 1 36 0.0874 0.0108 23 1 38 -2.1791 -0.0217 23 2 -61 4.7322 0.0096 23 2 -59 -0.1487 -0.0114 23 2 -57 8.2156 0.0017 23 2 -55 13.3763 -0.0152 23 2 -53 -0.6289 0.0166 23 2 -51 -8.5384 0.0472 23 2 -49 -1.1353 -0.0044 23 2 -47 -0.3403 -0.0227 23 2 -45 -5.6486 0.0276 23 2 -43 -5.0946 0.0158 23 2 -41 -1.2969 -0.0305 23 2 -39 2.3783 -0.0134 23 2 -37 1.7830 0.0037 23 2 -35 -2.5167 0.0029 23 2 -33 -1.7927 0.0243 23 2 -31 0.0919 -0.0053 23 2 -29 -1.4722 -0.0446 23 2 -27 0.1971 0.0199 23 2 -25 1.3864 0.0497 23 2 -23 -0.7897 -0.0285 23 2 -21 1.4192 -0.0345 23 2 -19 3.1985 0.0202 23 2 -17 0.5352 0.0129 23 2 -15 2.1082 0.0075 23 2 -13 4.4777 0.0045 23 2 -11 1.0240 -0.0270 23 2 -9 -1.2116 0.0034 23 2 -7 0.6604 0.0333 23 2 -5 2.1498 -0.0172 23 2 -3 1.5887 -0.0229 23 2 -1 -0.6709 0.0102 23 2 1 -2.0682 -0.0017 23 2 3 -1.2080 0.0075 23 2 5 0.4649 0.0106 23 2 7 2.2710 -0.0229 23 2 9 1.8853 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37 2 -25 -9.0014 0.0519 37 2 -23 -2.1331 0.0134 37 2 -21 1.0111 -0.0352 37 2 -19 5.3518 0.0170 37 2 -17 9.2165 0.0162 37 2 -15 6.3023 -0.0274 37 2 -13 -0.5038 0.0167 37 2 -11 -9.7844 0.0284 37 2 -9 -13.4765 -0.0423 37 2 -7 -2.5062 -0.0287 37 2 -5 5.5170 0.0326 37 2 -3 -2.1648 0.0085 37 2 -1 -6.8349 -0.0115 37 3 -38 -1.1649 -0.0035 37 3 -36 1.9362 0.0245 37 3 -34 4.7525 -0.0433 37 3 -32 6.2195 -0.0383 37 3 -30 6.7375 0.0901 37 3 -28 4.6513 0.0910 37 3 -26 0.1011 -0.0445 37 3 -24 -1.4487 -0.0246 37 3 -22 2.2425 0.0681 37 3 -20 5.9340 -0.0022 37 3 -18 5.4576 -0.0594 37 3 -16 2.7053 0.0171 37 3 -14 0.6559 0.0321 37 3 -12 -2.2700 -0.0114 37 3 -10 -8.1008 0.0116 37 3 -8 -11.1093 0.0032 37 3 -6 -5.3359 -0.0501 37 3 -4 1.9528 -0.0044 37 3 -2 0.8483 0.0813 37 3 0 -3.5450 0.0699 37 4 -35 1.7861 -0.0478 37 4 -33 4.1289 0.0354 37 4 -31 5.6158 -0.0236 37 4 -29 2.6299 -0.0218 37 4 -27 -1.5853 0.0729 37 4 -25 -2.1616 0.0241 37 4 -23 -1.2152 -0.0762 37 4 -21 0.4935 -0.0018 37 4 -19 2.6331 0.0548 37 4 -17 -0.1261 -0.0330 37 4 -15 -6.0393 -0.0307 37 4 -13 -6.4348 0.0445 37 4 -11 -3.4259 0.0160 37 4 -9 -4.1674 -0.0195 37 4 -7 -3.6806 -0.0166 37 4 -5 1.9797 -0.0184 37 4 -3 3.6383 0.0232 37 4 -1 -0.1961 0.0229 37 4 1 -1.3796 -0.0331 37 5 -30 -2.1833 0.0829 37 5 -28 -1.5393 0.0008 37 5 -26 -0.1218 -0.0026 37 5 -24 -0.2029 0.0568 37 5 -22 -1.3908 -0.0343 37 5 -20 -3.1001 -0.0450 37 5 -18 -4.7429 0.0575 37 5 -16 -4.9052 -0.0114 37 5 -14 -5.0868 -0.0533 37 5 -12 -5.2496 0.0608 37 5 -10 -3.5273 0.0161 37 5 -8 -3.1852 -0.0718 37 5 -6 -2.7467 0.0187 37 5 -4 2.8901 0.0153 37 5 -2 6.2757 -0.0638 37 5 0 2.5559 0.0400 37 6 -25 -3.2725 -0.0789 37 6 -23 2.2648 -0.0264 37 6 -21 4.3211 0.0719 37 6 -19 2.1657 -0.0312 37 6 -17 -1.9634 -0.0208 37 6 -15 -6.1263 0.0673 37 6 -13 -8.2702 -0.0312 37 6 -11 -5.8872 -0.0559 37 6 -9 -1.5340 0.0602 37 6 -7 -1.5578 0.0110 37 6 -5 -3.1405 -0.0758 38 0 -36 -1.5541 -0.0279 38 0 -34 -5.1715 -0.0138 38 0 -32 -6.8888 0.0560 38 0 -30 -4.3709 -0.0062 38 0 -28 -4.1347 -0.0923 38 0 -26 -3.8979 -0.0244 38 0 -24 2.5647 0.0439 38 0 -22 7.1194 -0.0263 38 0 -20 1.0060 -0.0526 38 0 -18 -4.6105 0.0298 38 0 -16 -0.4682 0.0339 38 0 -14 1.8388 -0.0283 38 0 -12 -2.2364 -0.0095 38 1 -37 2.1814 0.0182 38 1 -35 -2.3127 0.0817 38 1 -33 -5.4908 -0.0690 38 1 -31 -6.5162 -0.0850 38 1 -29 -5.4565 0.0771 38 1 -27 -1.7827 0.0397 38 1 -25 -1.0183 -0.0793 38 1 -23 -2.6257 0.0079 38 1 -21 -0.3325 0.0497 38 1 -19 1.4874 -0.0523 38 1 -17 -0.3186 -0.0120 38 1 -15 0.8724 0.0708 38 1 -13 3.1358 -0.0135 38 1 -11 -0.7128 -0.0564 38 1 -9 -5.3129 0.0277 38 1 -7 -2.7467 0.0299 38 2 -36 -0.5400 -0.0902 38 2 -34 2.1699 0.0049 38 2 -32 -0.5422 0.0867 38 2 -30 -5.2964 -0.0608 38 2 -28 -5.6275 -0.1030 38 2 -26 -5.0017 0.0881 38 2 -24 -3.3609 0.1082 38 2 -22 1.6314 -0.0472 38 2 -20 4.9889 -0.0290 38 2 -18 2.4796 0.0609 38 2 -16 -2.3696 0.0069 38 2 -14 -3.2753 -0.0319 38 2 -12 -0.8026 0.0323 38 2 -10 -0.2027 0.0318 38 2 -8 0.9215 -0.0506 38 2 -6 5.7220 -0.0651 38 3 -33 -4.0186 -0.0517 38 3 -31 2.9901 0.0143 38 3 -29 4.4718 0.0519 38 3 -27 -0.6408 -0.0338 38 3 -25 -2.6455 -0.0147 38 3 -23 -1.0347 0.0605 38 3 -21 0.2652 -0.0006 38 3 -19 2.3709 -0.0323 38 3 -17 3.3814 0.0297 38 3 -15 1.2928 0.0086 38 3 -13 -4.2897 -0.0203 38 3 -11 -13.3036 0.0175 38 3 -9 -12.4835 0.0040 38 3 -7 4.5148 -0.0057 38 3 -5 14.9365 0.0133 38 4 -30 1.1821 -0.0275 38 4 -28 3.8012 0.0338 38 4 -26 -2.5143 0.0150 38 4 -24 -6.1129 -0.0535 38 4 -22 0.4090 0.0169 38 4 -20 4.0140 0.0379 38 4 -18 0.6795 -0.0494 38 4 -16 -0.5011 -0.0102 38 4 -14 0.3516 0.0384 38 4 -12 -3.5126 -0.0328 38 4 -10 -9.8441 -0.0042 38 4 -8 -9.9964 0.0545 38 4 -6 -3.6091 -0.0395 38 4 -4 1.6391 -0.0451 38 5 -25 -0.7667 0.0363 38 5 -23 -5.1711 -0.0086 38 5 -21 -4.1798 -0.0268 38 5 -19 0.2290 0.0496 38 5 -17 0.9767 0.0165 38 5 -15 -0.7214 -0.0561 38 5 -13 -0.2193 -0.0007 38 5 -11 -2.0429 0.0335 38 5 -9 -6.7531 -0.0152 38 5 -7 -4.8848 -0.0219 39 1 -30 2.8693 0.0039 39 1 -28 4.7872 -0.0423 39 1 -26 5.2174 -0.0115 39 1 -24 6.7141 0.0176 39 1 -22 4.4495 -0.0141 39 1 -20 -2.3016 -0.0105 39 1 -18 -4.5601 0.0250 39 1 -16 -0.2164 0.0099 39 2 -29 -2.1600 0.0383 39 2 -27 7.6920 0.0323 39 2 -25 7.3664 -0.0749 39 2 -23 2.0022 0.0065 39 2 -21 -0.9901 0.0630 39 2 -19 -4.0159 -0.0533 39 2 -17 -3.3335 -0.0380 39 2 -15 1.1490 0.0672 39 2 -13 3.6187 -0.0110 39 3 -28 -1.9514 -0.1515 39 3 -26 2.4283 0.0471 39 3 -24 5.6345 0.0895 39 3 -22 1.9049 -0.0351 39 3 -20 -3.0363 -0.0099 39 3 -18 -2.6561 0.0419 39 3 -16 -0.2648 -0.0388 39 3 -14 1.5052 -0.0279 39 3 -12 4.6999 0.0566 39 4 -23 1.3959 0.0983 39 4 -21 2.1446 0.0309 39 4 -19 0.6829 -0.0626 39 4 -17 2.7851 0.0165 39 4 -15 5.6740 0.0297 0 0 0 0.0 0.0 ; _shelx_fab_checksum 50992 _olex2_date_sample_data_collection 2018-04-19 _olex2_date_sample_submission 2018-04-18 _olex2_submission_original_sample_id DES6 _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 1.181 _oxdiff_exptl_absorpt_empirical_full_min 0.824 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -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 Ag1 Ag 0.56965(2) 0.05105(2) 0.66445(2) 0.04712(7) Uani 1 1 d . . . . . P8 P 0.47532(3) -0.01389(6) 0.66235(2) 0.04361(14) Uani 1 1 d . . . . . P27 P 0.64837(2) -0.04191(6) 0.70128(2) 0.04246(14) Uani 1 1 d . . . . . Cl40 Cl 0.56264(3) 0.29988(6) 0.66906(2) 0.0639(2) Uani 1 1 d . . . . . S1 S 0.60025(4) 0.02063(8) 0.61116(2) 0.0687(2) Uani 1 1 d . . . . . O59 O 0.42132(11) 0.6536(2) 0.49320(5) 0.0886(7) Uani 1 1 d . . . . . O53 O 0.44457(11) 0.8851(2) 0.51476(5) 0.0832(7) Uani 1 1 d . . . . . N48 N 0.53956(11) 0.3518(2) 0.57616(5) 0.0641(7) Uani 1 1 d . . . . . C28 C 0.66154(10) -0.2057(2) 0.68922(6) 0.0473(6) Uani 1 1 d . . . . . C34 C 0.71135(10) 0.0459(2) 0.70387(6) 0.0464(5) Uani 1 1 d . . . . . N49 N 0.56184(10) 0.2553(2) 0.59693(5) 0.0643(7) Uani 1 1 d . . . . . H49 H 0.564436 0.265822 0.616767 0.077 Uiso 1 1 calc R . . . . N52 N 0.58036(12) 0.1386(3) 0.55634(5) 0.0777(8) Uani 1 1 d . . . . . H52A H 0.569834 0.203806 0.544156 0.093 Uiso 1 1 calc R . . . . H52B H 0.591507 0.068818 0.548927 0.093 Uiso 1 1 calc R . . . . C9 C 0.45985(9) -0.0054(2) 0.70101(6) 0.0445(5) Uani 1 1 d . . . . . C10 C 0.45181(10) -0.1149(3) 0.71822(6) 0.0515(6) Uani 1 1 d . . . . . H10 H 0.450583 -0.196912 0.709029 0.062 Uiso 1 1 calc R . . . . C29 C 0.65549(12) -0.3153(2) 0.70637(8) 0.0615(7) Uani 1 1 d . . . . . H29 H 0.649156 -0.306153 0.726436 0.074 Uiso 1 1 calc R . . . . C21 C 0.64587(10) -0.0555(2) 0.74250(6) 0.0446(5) Uani 1 1 d . . . . . C15 C 0.42370(11) 0.0873(3) 0.63812(6) 0.0517(6) Uani 1 1 d . . . . . C14 C 0.46035(11) 0.1154(3) 0.71529(7) 0.0547(6) Uani 1 1 d . . . . . H14 H 0.465762 0.190081 0.704352 0.066 Uiso 1 1 calc R . . . . C11 C 0.44562(11) -0.1034(3) 0.74877(7) 0.0593(7) Uani 1 1 d . . . . . H11 H 0.441197 -0.177594 0.760143 0.071 Uiso 1 1 calc R . . . . C43 C 0.45459(13) 0.6599(3) 0.52248(7) 0.0642(8) Uani 1 1 d . . . . . C41 C 0.50961(13) 0.5716(3) 0.56969(6) 0.0620(8) Uani 1 1 d . . . . . C3 C 0.45806(12) -0.1799(2) 0.65031(7) 0.0536(6) Uani 1 1 d . . . . . C26 C 0.60006(11) -0.0165(3) 0.75178(7) 0.0581(7) Uani 1 1 d . . . . . H26 H 0.570962 0.014799 0.736797 0.070 Uiso 1 1 calc R . . . . C39 C 0.76085(11) -0.0134(3) 0.70734(7) 0.0615(7) Uani 1 1 d . . . . . H39 H 0.763002 -0.103749 0.706835 0.074 Uiso 1 1 calc R . . . . C42 C 0.47628(13) 0.5539(3) 0.53990(6) 0.0622(8) Uani 1 1 d . . . . . H42 H 0.468813 0.470341 0.531899 0.075 Uiso 1 1 calc R . . . . C47 C 0.53433(14) 0.4610(3) 0.58864(7) 0.0687(9) Uani 1 1 d . . . . . H47 H 0.546433 0.470951 0.610252 0.082 Uiso 1 1 calc R . . . . C35 C 0.70880(12) 0.1792(3) 0.70389(9) 0.0702(9) Uani 1 1 d . . . . . H35 H 0.675667 0.220724 0.700955 0.084 Uiso 1 1 calc R . . . . C13 C 0.45292(12) 0.1259(3) 0.74544(7) 0.0645(8) Uani 1 1 d . . . . . H13 H 0.452596 0.207895 0.754445 0.077 Uiso 1 1 calc R . . . . C20 C 0.43585(13) 0.1475(3) 0.61226(7) 0.0682(8) Uani 1 1 d . . . . . H20 H 0.469136 0.133559 0.607477 0.082 Uiso 1 1 calc R . . . . C50 C 0.57941(12) 0.1454(3) 0.58630(6) 0.0595(7) Uani 1 1 d . . . . . C44 C 0.46571(13) 0.7850(3) 0.53458(7) 0.0654(8) Uani 1 1 d . . . . . C22 C 0.68871(11) -0.1008(3) 0.76540(7) 0.0622(7) Uani 1 1 d . . . . . H22 H 0.720123 -0.127032 0.759747 0.075 Uiso 1 1 calc R . . . . C30 C 0.65868(15) -0.4377(3) 0.69422(10) 0.0790(10) Uani 1 1 d . . . . . H30 H 0.654492 -0.510883 0.706008 0.095 Uiso 1 1 calc R . . . . C38 C 0.80711(12) 0.0599(3) 0.71152(9) 0.0737(9) Uani 1 1 d . . . . . H38 H 0.840344 0.018983 0.714202 0.088 Uiso 1 1 calc R . . . . C46 C 0.51901(15) 0.6950(3) 0.58172(7) 0.0736(9) Uani 1 1 d . . . . . H46 H 0.540195 0.706992 0.601828 0.088 Uiso 1 1 calc R . . . . C25 C 0.59650(13) -0.0231(4) 0.78277(8) 0.0734(9) Uani 1 1 d . . . . . H25 H 0.565314 0.003526 0.788642 0.088 Uiso 1 1 calc R . . . . C33 C 0.67182(13) -0.2219(3) 0.65941(7) 0.0658(8) Uani 1 1 d . . . . . H33 H 0.676370 -0.149298 0.647540 0.079 Uiso 1 1 calc R . . . . C31 C 0.66805(15) -0.4517(3) 0.66470(10) 0.0827(11) Uani 1 1 d . . . . . H31 H 0.669523 -0.534545 0.656312 0.099 Uiso 1 1 calc R . . . . C12 C 0.44599(11) 0.0176(3) 0.76242(7) 0.0633(8) Uani 1 1 d . . . . . H12 H 0.441579 0.025732 0.782919 0.076 Uiso 1 1 calc R . . . . N53 N 0.37295(16) 1.0708(3) 0.47946(7) 0.0896(10) Uani 1 1 d . . . . . C32 C 0.67526(15) -0.3445(3) 0.64747(8) 0.0809(10) Uani 1 1 d . . . . . H32 H 0.682504 -0.354774 0.627652 0.097 Uiso 1 1 calc R . . . . C16 C 0.37394(12) 0.1082(4) 0.64478(8) 0.0767(9) Uani 1 1 d . . . . . H16 H 0.365089 0.066921 0.661897 0.092 Uiso 1 1 calc R . . . . C4 C 0.49731(14) -0.2736(3) 0.65981(7) 0.0666(8) Uani 1 1 d . . . . . H4 H 0.531366 -0.247676 0.670620 0.080 Uiso 1 1 calc R . . . . C37 C 0.80414(14) 0.1924(4) 0.71173(10) 0.0859(11) Uani 1 1 d . . . . . H37 H 0.835282 0.242104 0.714225 0.103 Uiso 1 1 calc R . . . . C45 C 0.49719(15) 0.8015(3) 0.56411(7) 0.0775(10) Uani 1 1 d . . . . . H45 H 0.503910 0.884900 0.572372 0.093 Uiso 1 1 calc R . . . . C24 C 0.63952(15) -0.0693(4) 0.80494(8) 0.0769(9) Uani 1 1 d . . . . . H24 H 0.637484 -0.074693 0.825915 0.092 Uiso 1 1 calc R . . . . C23 C 0.68541(13) -0.1074(3) 0.79607(7) 0.0713(9) Uani 1 1 d . . . . . H23 H 0.714551 -0.138136 0.811120 0.086 Uiso 1 1 calc R . . . . C5 C 0.4875(2) -0.4035(3) 0.65376(9) 0.0877(12) Uani 1 1 d . . . . . H5 H 0.514299 -0.464765 0.660951 0.105 Uiso 1 1 calc R . . . . C19 C 0.39865(18) 0.2283(4) 0.59343(9) 0.0935(12) Uani 1 1 d . . . . . H19 H 0.406853 0.267971 0.575917 0.112 Uiso 1 1 calc R . . . . C6 C 0.4390(2) -0.4412(4) 0.63738(13) 0.1109(17) Uani 1 1 d . . . . . H6 H 0.432377 -0.529100 0.633060 0.133 Uiso 1 1 calc R . . . . C60 C 0.39873(18) 0.5319(5) 0.48262(9) 0.1036(14) Uani 1 1 d . . . . . H60A H 0.372373 0.543342 0.463325 0.155 Uiso 1 1 calc GR . . . . H60B H 0.381916 0.494909 0.498205 0.155 Uiso 1 1 calc GR . . . . H60C H 0.426535 0.474545 0.479132 0.155 Uiso 1 1 calc GR . . . . C17 C 0.33702(15) 0.1909(4) 0.62597(10) 0.0976(13) Uani 1 1 d . . . . . H17 H 0.303719 0.205937 0.630637 0.117 Uiso 1 1 calc R . . . . C36 C 0.75547(15) 0.2519(3) 0.70828(11) 0.0938(12) Uani 1 1 d . . . . . H36 H 0.753615 0.342255 0.708884 0.113 Uiso 1 1 calc R . . . . C18 C 0.35004(18) 0.2500(4) 0.60053(11) 0.1014(15) Uani 1 1 d . . . . . H18 H 0.325429 0.305415 0.587968 0.122 Uiso 1 1 calc R . . . . C54 C 0.43898(19) 1.0076(4) 0.52847(9) 0.0966(13) Uani 1 1 d . . . . . H54A H 0.473340 1.034635 0.541360 0.116 Uiso 1 1 calc R . . . . H54B H 0.413510 1.000795 0.541893 0.116 Uiso 1 1 calc R . . . . C55 C 0.4196(2) 1.1072(4) 0.50331(12) 0.1150(16) Uani 1 1 d . . . . . H55A H 0.411429 1.186750 0.513268 0.138 Uiso 1 1 calc R . . . . H55B H 0.448794 1.126392 0.493085 0.138 Uiso 1 1 calc R . . . . C2 C 0.40880(16) -0.2199(4) 0.63325(12) 0.1045(15) Uani 1 1 d . . . . . H2 H 0.381905 -0.159120 0.625895 0.125 Uiso 1 1 calc R . . . . C58 C 0.3557(3) 1.1851(5) 0.46037(14) 0.159(3) Uani 1 1 d . . . . . H58A H 0.384833 1.215468 0.451234 0.191 Uiso 1 1 calc R . . . . H58B H 0.346691 1.254145 0.473445 0.191 Uiso 1 1 calc R . . . . C63 C 0.3329(2) 1.0176(6) 0.49286(13) 0.1323(19) Uani 1 1 d . . . . . H63A H 0.320781 1.081943 0.506000 0.159 Uiso 1 1 calc R . . . . H63B H 0.347053 0.943415 0.505872 0.159 Uiso 1 1 calc R . . . . C61 C 0.3992(2) -0.3523(5) 0.62696(15) 0.136(2) Uani 1 1 d . . . . . H61 H 0.365693 -0.379848 0.615677 0.164 Uiso 1 1 calc R . . . . C66 C 0.3049(3) 1.1517(9) 0.43321(14) 0.196(4) Uani 1 1 d . . . . . H66A H 0.289630 1.231484 0.423112 0.235 Uiso 1 1 calc R . . . . H66B H 0.315867 1.097787 0.417488 0.235 Uiso 1 1 calc R . . . . C65 C 0.2651(3) 1.0840(8) 0.44576(17) 0.199(4) Uani 1 1 d . . . . . H65A H 0.237751 1.050261 0.428457 0.239 Uiso 1 1 calc R . . . . H65B H 0.247817 1.145657 0.457187 0.239 Uiso 1 1 calc R . . . . C64 C 0.2869(3) 0.9757(8) 0.46690(17) 0.196(3) Uani 1 1 d . . . . . H64A H 0.298960 0.907193 0.454807 0.236 Uiso 1 1 calc R . . . . H64B H 0.258556 0.940180 0.475991 0.236 Uiso 1 1 calc R . . . . 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 Ag1 0.04431(11) 0.04332(10) 0.05279(11) 0.00835(8) 0.00885(8) 0.00590(8) P8 0.0391(3) 0.0424(3) 0.0482(3) 0.0010(3) 0.0073(3) 0.0035(3) P27 0.0363(3) 0.0374(3) 0.0514(3) 0.0071(3) 0.0049(3) 0.0031(2) Cl40 0.0977(6) 0.0374(3) 0.0538(4) -0.0002(3) 0.0115(4) 0.0093(3) S1 0.0954(6) 0.0680(5) 0.0462(4) 0.0130(3) 0.0231(4) 0.0320(4) O59 0.121(2) 0.0812(16) 0.0516(12) 0.0062(11) -0.0047(13) 0.0172(15) O53 0.126(2) 0.0669(13) 0.0545(12) 0.0091(10) 0.0150(12) 0.0404(14) N48 0.0846(18) 0.0663(15) 0.0439(12) 0.0151(11) 0.0196(12) 0.0248(13) C28 0.0367(12) 0.0379(11) 0.0629(16) 0.0042(11) 0.0019(11) 0.0033(10) C34 0.0386(13) 0.0431(12) 0.0556(14) 0.0058(11) 0.0064(10) 0.0005(10) N49 0.0907(18) 0.0634(14) 0.0399(11) 0.0118(10) 0.0171(11) 0.0254(13) N52 0.115(2) 0.0755(17) 0.0453(13) 0.0138(12) 0.0246(14) 0.0397(16) C9 0.0325(12) 0.0480(12) 0.0511(14) -0.0016(11) 0.0055(10) 0.0014(10) C10 0.0480(15) 0.0492(14) 0.0586(16) 0.0038(12) 0.0145(12) 0.0063(12) C29 0.0569(17) 0.0460(14) 0.086(2) 0.0044(14) 0.0250(15) -0.0012(13) C21 0.0397(13) 0.0395(11) 0.0521(13) 0.0078(10) 0.0051(10) 0.0007(10) C15 0.0478(15) 0.0495(13) 0.0525(15) -0.0015(11) 0.0000(11) 0.0030(12) C14 0.0508(15) 0.0485(14) 0.0631(17) -0.0033(12) 0.0092(12) -0.0020(12) C11 0.0521(16) 0.0674(17) 0.0608(17) 0.0117(14) 0.0177(13) 0.0084(14) C43 0.078(2) 0.0718(19) 0.0442(15) 0.0094(13) 0.0162(14) 0.0182(16) C41 0.080(2) 0.0639(17) 0.0458(14) 0.0120(13) 0.0217(14) 0.0230(15) C3 0.0588(17) 0.0472(14) 0.0564(15) -0.0051(11) 0.0164(13) -0.0016(12) C26 0.0466(16) 0.0649(17) 0.0590(17) 0.0029(13) 0.0041(12) 0.0073(13) C39 0.0495(17) 0.0564(16) 0.078(2) 0.0049(14) 0.0138(14) 0.0019(13) C42 0.083(2) 0.0577(16) 0.0488(15) 0.0058(12) 0.0199(14) 0.0165(15) C47 0.089(2) 0.073(2) 0.0449(15) 0.0134(14) 0.0179(15) 0.0229(17) C35 0.0515(17) 0.0452(15) 0.111(3) 0.0044(16) 0.0129(17) -0.0019(13) C13 0.0599(18) 0.0676(18) 0.0663(18) -0.0194(15) 0.0149(14) -0.0029(15) C20 0.069(2) 0.0703(19) 0.0590(17) 0.0089(15) 0.0001(15) 0.0032(16) C50 0.0721(19) 0.0656(17) 0.0424(14) 0.0086(12) 0.0163(13) 0.0175(15) C44 0.087(2) 0.0653(18) 0.0470(15) 0.0089(13) 0.0204(15) 0.0282(17) C22 0.0486(16) 0.0723(18) 0.0634(17) 0.0167(15) 0.0075(13) 0.0144(14) C30 0.080(2) 0.0428(15) 0.123(3) 0.0042(17) 0.040(2) -0.0033(15) C38 0.0407(16) 0.084(2) 0.097(2) 0.0013(19) 0.0160(16) -0.0048(16) C46 0.100(3) 0.0703(19) 0.0479(16) 0.0041(14) 0.0114(16) 0.0205(18) C25 0.0577(19) 0.099(2) 0.066(2) -0.0029(18) 0.0185(15) 0.0063(17) C33 0.081(2) 0.0551(16) 0.0569(17) 0.0060(13) 0.0073(15) 0.0158(15) C31 0.075(2) 0.0501(17) 0.118(3) -0.0209(19) 0.012(2) 0.0044(16) C12 0.0486(16) 0.089(2) 0.0516(16) -0.0063(15) 0.0103(12) 0.0030(15) N53 0.119(3) 0.093(2) 0.0636(17) 0.0285(16) 0.0347(18) 0.047(2) C32 0.096(3) 0.075(2) 0.066(2) -0.0105(17) 0.0065(18) 0.026(2) C16 0.0491(17) 0.104(3) 0.071(2) 0.0004(19) 0.0000(15) 0.0218(18) C4 0.094(2) 0.0491(15) 0.0579(17) -0.0051(13) 0.0199(16) 0.0138(16) C37 0.054(2) 0.083(2) 0.119(3) 0.008(2) 0.0153(19) -0.0214(18) C45 0.112(3) 0.0617(18) 0.0569(18) 0.0027(14) 0.0152(18) 0.0197(18) C24 0.082(2) 0.091(2) 0.0567(18) 0.0092(17) 0.0131(16) -0.0006(19) C23 0.065(2) 0.086(2) 0.0571(18) 0.0200(16) 0.0016(15) 0.0141(17) C5 0.143(4) 0.0532(18) 0.075(2) -0.0033(17) 0.042(2) 0.016(2) C19 0.103(3) 0.083(2) 0.077(2) 0.0220(19) -0.017(2) 0.002(2) C6 0.164(5) 0.055(2) 0.132(4) -0.026(2) 0.072(4) -0.017(3) C60 0.101(3) 0.128(4) 0.074(3) -0.004(2) 0.005(2) -0.002(3) C17 0.064(2) 0.120(3) 0.094(3) -0.014(3) -0.014(2) 0.038(2) C36 0.075(2) 0.0544(18) 0.145(4) 0.003(2) 0.009(2) -0.0171(18) C18 0.092(3) 0.083(3) 0.101(3) -0.002(2) -0.039(2) 0.024(2) C54 0.136(4) 0.069(2) 0.080(2) 0.0026(19) 0.012(2) 0.036(2) C55 0.153(5) 0.071(2) 0.132(4) 0.020(3) 0.058(4) 0.039(3) C2 0.070(2) 0.075(2) 0.159(4) -0.036(3) 0.007(2) -0.006(2) C58 0.211(6) 0.143(4) 0.150(5) 0.074(4) 0.098(5) 0.113(5) C63 0.140(5) 0.148(5) 0.118(4) 0.025(4) 0.049(4) 0.050(4) C61 0.105(4) 0.089(3) 0.212(6) -0.062(4) 0.027(4) -0.038(3) C66 0.164(6) 0.342(12) 0.094(4) 0.082(5) 0.055(4) 0.123(7) C65 0.222(9) 0.223(8) 0.140(6) 0.038(6) 0.014(6) 0.117(7) C64 0.155(6) 0.281(10) 0.146(6) 0.036(6) 0.017(5) 0.087(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' P P 0.1023 0.0942 '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 P8 Ag1 Cl40 100.72(2) . . ? P8 Ag1 S1 114.40(3) . . ? P27 Ag1 P8 124.21(2) . . ? P27 Ag1 Cl40 113.22(2) . . ? P27 Ag1 S1 99.80(2) . . ? Cl40 Ag1 S1 103.09(2) . . ? C9 P8 Ag1 111.31(8) . . ? C9 P8 C15 103.43(12) . . ? C15 P8 Ag1 116.01(10) . . ? C3 P8 Ag1 115.81(10) . . ? C3 P8 C9 103.01(13) . . ? C3 P8 C15 105.79(13) . . ? C28 P27 Ag1 110.25(8) . . ? C28 P27 C34 104.96(12) . . ? C28 P27 C21 105.40(12) . . ? C34 P27 Ag1 115.27(8) . . ? C21 P27 Ag1 118.03(8) . . ? C21 P27 C34 101.66(12) . . ? C50 S1 Ag1 111.41(10) . . ? C43 O59 C60 118.1(3) . . ? C44 O53 C54 117.5(2) . . ? C47 N48 N49 114.9(2) . . ? C29 C28 P27 123.2(2) . . ? C29 C28 C33 118.5(3) . . ? C33 C28 P27 117.9(2) . . ? C39 C34 P27 124.1(2) . . ? C35 C34 P27 116.9(2) . . ? C35 C34 C39 118.9(3) . . ? N48 N49 H49 120.0 . . ? C50 N49 N48 120.0(2) . . ? C50 N49 H49 120.0 . . ? H52A N52 H52B 120.0 . . ? C50 N52 H52A 120.0 . . ? C50 N52 H52B 120.0 . . ? C10 C9 P8 123.4(2) . . ? C14 C9 P8 118.5(2) . . ? C14 C9 C10 117.9(2) . . ? C9 C10 H10 119.6 . . ? C11 C10 C9 120.9(3) . . ? C11 C10 H10 119.6 . . ? C28 C29 H29 119.6 . . ? C30 C29 C28 120.9(3) . . ? C30 C29 H29 119.6 . . ? C26 C21 P27 119.21(19) . . ? C26 C21 C22 118.0(3) . . ? C22 C21 P27 122.8(2) . . ? C20 C15 P8 117.7(2) . . ? C20 C15 C16 119.2(3) . . ? C16 C15 P8 123.1(2) . . ? C9 C14 H14 119.6 . . ? C13 C14 C9 120.7(3) . . ? C13 C14 H14 119.6 . . ? C10 C11 H11 119.9 . . ? C12 C11 C10 120.2(3) . . ? C12 C11 H11 119.9 . . ? O59 C43 C42 124.7(3) . . ? O59 C43 C44 115.4(3) . . ? C42 C43 C44 119.9(3) . . ? C42 C41 C47 121.4(3) . . ? C46 C41 C42 119.6(3) . . ? C46 C41 C47 119.0(3) . . ? C4 C3 P8 117.1(2) . . ? C2 C3 P8 125.0(3) . . ? C2 C3 C4 117.9(3) . . ? C21 C26 H26 119.3 . . ? C25 C26 C21 121.4(3) . . ? C25 C26 H26 119.3 . . ? C34 C39 H39 119.7 . . ? C38 C39 C34 120.7(3) . . ? C38 C39 H39 119.7 . . ? C43 C42 C41 119.9(3) . . ? C43 C42 H42 120.0 . . ? C41 C42 H42 120.0 . . ? N48 C47 C41 121.2(3) . . ? N48 C47 H47 119.4 . . ? C41 C47 H47 119.4 . . ? C34 C35 H35 120.0 . . ? C34 C35 C36 120.0(3) . . ? C36 C35 H35 120.0 . . ? C14 C13 H13 119.5 . . ? C12 C13 C14 121.1(3) . . ? C12 C13 H13 119.5 . . ? C15 C20 H20 119.9 . . ? C15 C20 C19 120.2(3) . . ? C19 C20 H20 119.9 . . ? N49 C50 S1 120.0(2) . . ? N52 C50 S1 121.7(2) . . ? N52 C50 N49 118.3(3) . . ? O53 C44 C43 115.6(3) . . ? C45 C44 O53 124.5(3) . . ? C45 C44 C43 119.9(3) . . ? C21 C22 H22 119.6 . . ? C23 C22 C21 120.9(3) . . ? C23 C22 H22 119.6 . . ? C29 C30 H30 120.1 . . ? C31 C30 C29 119.8(3) . . ? C31 C30 H30 120.1 . . ? C39 C38 H38 120.0 . . ? C37 C38 C39 119.9(3) . . ? C37 C38 H38 120.0 . . ? C41 C46 H46 119.8 . . ? C41 C46 C45 120.3(3) . . ? C45 C46 H46 119.8 . . ? C26 C25 H25 120.3 . . ? C24 C25 C26 119.3(3) . . ? C24 C25 H25 120.3 . . ? C28 C33 H33 119.8 . . ? C32 C33 C28 120.4(3) . . ? C32 C33 H33 119.8 . . ? C30 C31 H31 119.8 . . ? C32 C31 C30 120.4(3) . . ? C32 C31 H31 119.8 . . ? C11 C12 H12 120.4 . . ? C13 C12 C11 119.2(3) . . ? C13 C12 H12 120.4 . . ? C55 N53 C58 107.5(4) . . ? C63 N53 C55 111.2(4) . . ? C63 N53 C58 113.7(4) . . ? C33 C32 H32 120.0 . . ? C31 C32 C33 120.1(3) . . ? C31 C32 H32 120.0 . . ? C15 C16 H16 119.9 . . ? C15 C16 C17 120.3(4) . . ? C17 C16 H16 119.9 . . ? C3 C4 H4 119.0 . . ? C5 C4 C3 122.0(4) . . ? C5 C4 H4 119.0 . . ? C38 C37 H37 120.1 . . ? C36 C37 C38 119.8(3) . . ? C36 C37 H37 120.1 . . ? C44 C45 C46 120.3(3) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C25 C24 H24 120.1 . . ? C23 C24 C25 119.9(3) . . ? C23 C24 H24 120.1 . . ? C22 C23 C24 120.6(3) . . ? C22 C23 H23 119.7 . . ? C24 C23 H23 119.7 . . ? C4 C5 H5 120.3 . . ? C6 C5 C4 119.3(4) . . ? C6 C5 H5 120.3 . . ? C20 C19 H19 120.0 . . ? C18 C19 C20 120.0(4) . . ? C18 C19 H19 120.0 . . ? C5 C6 H6 119.5 . . ? C5 C6 C61 120.9(4) . . ? C61 C6 H6 119.5 . . ? O59 C60 H60A 109.5 . . ? O59 C60 H60B 109.5 . . ? O59 C60 H60C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C16 C17 H17 120.2 . . ? C18 C17 C16 119.5(4) . . ? C18 C17 H17 120.2 . . ? C35 C36 H36 119.7 . . ? C37 C36 C35 120.6(3) . . ? C37 C36 H36 119.7 . . ? C19 C18 C17 120.7(3) . . ? C19 C18 H18 119.6 . . ? C17 C18 H18 119.6 . . ? O53 C54 H54A 109.6 . . ? O53 C54 H54B 109.6 . . ? O53 C54 C55 110.1(3) . . ? H54A C54 H54B 108.1 . . ? C55 C54 H54A 109.6 . . ? C55 C54 H54B 109.6 . . ? N53 C55 C54 115.7(4) . . ? N53 C55 H55A 108.3 . . ? N53 C55 H55B 108.3 . . ? C54 C55 H55A 108.3 . . ? C54 C55 H55B 108.3 . . ? H55A C55 H55B 107.4 . . ? C3 C2 H2 120.1 . . ? C3 C2 C61 119.8(4) . . ? C61 C2 H2 120.1 . . ? N53 C58 H58A 109.6 . . ? N53 C58 H58B 109.6 . . ? N53 C58 C66 110.3(6) . . ? H58A C58 H58B 108.1 . . ? C66 C58 H58A 109.6 . . ? C66 C58 H58B 109.6 . . ? N53 C63 H63A 110.0 . . ? N53 C63 H63B 110.0 . . ? N53 C63 C64 108.6(5) . . ? H63A C63 H63B 108.4 . . ? C64 C63 H63A 110.0 . . ? C64 C63 H63B 110.0 . . ? C6 C61 C2 120.0(4) . . ? C6 C61 H61 120.0 . . ? C2 C61 H61 120.0 . . ? C58 C66 H66A 109.6 . . ? C58 C66 H66B 109.6 . . ? H66A C66 H66B 108.1 . . ? C65 C66 C58 110.4(5) . . ? C65 C66 H66A 109.6 . . ? C65 C66 H66B 109.6 . . ? C66 C65 H65A 108.8 . . ? C66 C65 H65B 108.8 . . ? C66 C65 C64 113.8(7) . . ? H65A C65 H65B 107.7 . . ? C64 C65 H65A 108.8 . . ? C64 C65 H65B 108.8 . . ? C63 C64 H64A 109.2 . . ? C63 C64 H64B 109.2 . . ? C65 C64 C63 112.2(7) . . ? C65 C64 H64A 109.2 . . ? C65 C64 H64B 109.2 . . ? H64A C64 H64B 107.9 . . ? 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 Ag1 P8 2.4794(7) . ? Ag1 P27 2.4661(6) . ? Ag1 Cl40 2.5723(7) . ? Ag1 S1 2.6325(8) . ? P8 C9 1.819(3) . ? P8 C15 1.819(3) . ? P8 C3 1.809(3) . ? P27 C28 1.816(3) . ? P27 C34 1.824(3) . ? P27 C21 1.820(3) . ? S1 C50 1.686(3) . ? O59 C43 1.368(4) . ? O59 C60 1.410(4) . ? O53 C44 1.373(3) . ? O53 C54 1.415(4) . ? N48 N49 1.377(3) . ? N48 C47 1.266(4) . ? C28 C29 1.379(4) . ? C28 C33 1.393(4) . ? C34 C39 1.380(4) . ? C34 C35 1.370(3) . ? N49 H49 0.8600 . ? N49 C50 1.335(3) . ? N52 H52A 0.8600 . ? N52 H52B 0.8600 . ? N52 C50 1.315(3) . ? C9 C10 1.393(4) . ? C9 C14 1.387(4) . ? C10 H10 0.9300 . ? C10 C11 1.382(4) . ? C29 H29 0.9300 . ? C29 C30 1.374(4) . ? C21 C26 1.379(4) . ? C21 C22 1.386(3) . ? C15 C20 1.382(4) . ? C15 C16 1.381(4) . ? C14 H14 0.9300 . ? C14 C13 1.375(4) . ? C11 H11 0.9300 . ? C11 C12 1.377(4) . ? C43 C42 1.371(4) . ? C43 C44 1.394(4) . ? C41 C42 1.397(4) . ? C41 C47 1.462(4) . ? C41 C46 1.372(4) . ? C3 C4 1.383(4) . ? C3 C2 1.372(4) . ? C26 H26 0.9300 . ? C26 C25 1.377(4) . ? C39 H39 0.9300 . ? C39 C38 1.377(4) . ? C42 H42 0.9300 . ? C47 H47 0.9300 . ? C35 H35 0.9300 . ? C35 C36 1.382(4) . ? C13 H13 0.9300 . ? C13 C12 1.369(4) . ? C20 H20 0.9300 . ? C20 C19 1.384(4) . ? C44 C45 1.368(4) . ? C22 H22 0.9300 . ? C22 C23 1.361(4) . ? C30 H30 0.9300 . ? C30 C31 1.370(5) . ? C38 H38 0.9300 . ? C38 C37 1.363(5) . ? C46 H46 0.9300 . ? C46 C45 1.380(4) . ? C25 H25 0.9300 . ? C25 C24 1.375(5) . ? C33 H33 0.9300 . ? C33 C32 1.373(4) . ? C31 H31 0.9300 . ? C31 C32 1.368(5) . ? C12 H12 0.9300 . ? N53 C55 1.444(6) . ? N53 C58 1.449(5) . ? N53 C63 1.397(6) . ? C32 H32 0.9300 . ? C16 H16 0.9300 . ? C16 C17 1.391(5) . ? C4 H4 0.9300 . ? C4 C5 1.372(5) . ? C37 H37 0.9300 . ? C37 C36 1.362(5) . ? C45 H45 0.9300 . ? C24 H24 0.9300 . ? C24 C23 1.370(5) . ? C23 H23 0.9300 . ? C5 H5 0.9300 . ? C5 C6 1.340(6) . ? C19 H19 0.9300 . ? C19 C18 1.362(6) . ? C6 H6 0.9300 . ? C6 C61 1.366(7) . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C17 H17 0.9300 . ? C17 C18 1.370(6) . ? C36 H36 0.9300 . ? C18 H18 0.9300 . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C54 C55 1.500(5) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C2 H2 0.9300 . ? C2 C61 1.397(5) . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C58 C66 1.586(9) . ? C63 H63A 0.9700 . ? C63 H63B 0.9700 . ? C63 C64 1.501(8) . ? C61 H61 0.9300 . ? C66 H66A 0.9700 . ? C66 H66B 0.9700 . ? C66 C65 1.437(10) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C65 C64 1.473(8) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? 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 0.250 -0.150 1.000 547.0 84.7 ? 2 0.250 0.650 0.500 547.0 84.7 ? 3 0.750 0.150 1.000 547.0 84.7 ? 4 0.750 0.350 0.500 547.0 84.7 ?