#------------------------------------------------------------------------------ #$Date: 2019-05-13 18:01:52 +0300 (Mon, 13 May 2019) $ #$Revision: 215061 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/51/44/4514410.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_4514410 loop_ _publ_author_name 'Khatun, Esma' 'Bodiuzzaman, Mohammad' 'Sugi, Korath Shivan' 'Chakraborty, Papri' 'Paramasivam, Ganesan' 'Dar, Wakeel Ahmed' 'Ahuja, Tripti' 'Antharjanam, Sudhadevi' 'Pradeep, Thalappil' _publ_section_title ; Confining an Ag10 Core in an Ag12 Shell: A Four-Electron Superatom with Enhanced Photoluminescence upon Crystallization. ; _journal_name_full 'ACS nano' _journal_paper_doi 10.1021/acsnano.9b01189 _journal_year 2019 _chemical_formula_moiety 'C200 H204 Ag22 Cl4 P8 S12' _chemical_formula_sum 'C200 H204 Ag22 Cl4 P8 S12' _chemical_formula_weight 5755.04 _space_group_crystal_system tetragonal _space_group_IT_number 88 _space_group_name_Hall '-I 4ad' _space_group_name_H-M_alt 'I 41/a' _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.4007(9) _cell_length_b 19.4007(9) _cell_length_c 57.9021(18) _cell_measurement_reflns_used 9161 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 20.82 _cell_measurement_theta_min 2.93 _cell_volume 21793.6(16) _computing_cell_refinement 'APEX3/SAINT (Bruker, 2016)' _computing_data_collection 'APEX3(Bruker, 2016)' _computing_data_reduction 'SAINT/XPREP (Bruker, 2016)' _computing_molecular_graphics 'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT-2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 273(2) _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device_type 'Bruker axs kappa apex3 CMOS Diffractometer' _diffrn_measurement_method '\w and \f scan' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0718 _diffrn_reflns_av_unetI/netI 0.0518 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.977 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 57 _diffrn_reflns_limit_l_min -57 _diffrn_reflns_number 42397 _diffrn_reflns_point_group_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.977 _diffrn_reflns_theta_full 20.864 _diffrn_reflns_theta_max 20.864 _diffrn_reflns_theta_min 2.934 _exptl_absorpt_coefficient_mu 2.194 _exptl_absorpt_correction_T_max 0.7446 _exptl_absorpt_correction_T_min 0.5734 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2016)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.754 _exptl_crystal_description block _exptl_crystal_F_000 11272 _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _refine_diff_density_max 1.467 _refine_diff_density_min -1.525 _refine_diff_density_rms 0.266 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.135 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 628 _refine_ls_number_reflns 5629 _refine_ls_number_restraints 311 _refine_ls_restrained_S_all 1.104 _refine_ls_R_factor_all 0.1950 _refine_ls_R_factor_gt 0.1267 _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^)+(0.0002P)^2^+4573.8755P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2562 _refine_ls_wR_factor_ref 0.3121 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3599 _reflns_number_total 5629 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nn9b01189_si_001.cif _cod_data_source_block ag22 _cod_original_cell_volume 21794(2) _cod_database_code 4514410 _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_min 0.610 _shelx_estimated_absorpt_t_max 0.734 _shelx_res_file ; ag22.res created by SHELXL-2014/7 TITL ag22_a.res in I4(1)/a CELL 0.71073 19.4007 19.4007 57.9021 90.000 90.000 90.000 ZERR 4.00 0.0009 0.0009 0.0018 0.000 0.000 0.000 LATT 2 SYMM 1/2 - X, - Y, 1/2 + Z SYMM 3/4 - Y, 1/4 + X, 1/4 + Z SYMM 3/4 + Y, 3/4 - X, 3/4 + Z SFAC C H P S AG CL UNIT 800 816 32 48 88 16 MERG 2 OMIT -3.00 45.00 DFIX 1.40 0.02 C43 C44 C44 C45 C45 C46 C46 C47 C47 C48 C48 C43 DFIX 1.40 0.02 C43' C44' C44' C45' C45' C46' C46' C47' C47' C48' C48' C43' DFIX 1.52 0.02 C44 C49 C47 C50 C44' C49' C47' C50' FLAT C43 > C50 FLAT C43' > C50' ISOR 0.04 0.08 C43 > C50' RIGU 0.002 0.004 C43 > C50 RIGU 0.002 0.004 C43' > C50' ISOR 0.04 0.08 C43 > C50' RIGU 0.002 0.004 C13 > C20 ISOR 0.04 0.08 C20 RIGU 0.002 0.004 C27 > C32 FMAP 2 PLAN 80 SIZE 0.15 0.20 0.25 ACTA BOND $H CONF L.S. 4 TEMP 0 WGHT 0.000200 4573.875488 FVAR 0.05970 0.60246 C1 1 0.116431 0.841215 0.533148 11.00000 0.06475 0.08018 = 0.10206 0.02312 -0.01129 0.00040 C2 1 0.072556 0.810390 0.518236 11.00000 0.07439 0.13885 = 0.11252 -0.00579 -0.04593 -0.01931 AFIX 43 H2 2 0.063036 0.763428 0.518685 11.00000 -1.20000 AFIX 0 C3 1 0.041634 0.856357 0.501535 11.00000 0.11703 0.19070 = 0.09235 0.04893 -0.00924 -0.01660 AFIX 43 H3 2 0.010891 0.838153 0.490827 11.00000 -1.20000 AFIX 0 C4 1 0.055544 0.925216 0.500786 11.00000 0.13272 0.08575 = 0.17127 0.08006 0.03888 0.01866 AFIX 43 H4 2 0.036907 0.952248 0.489084 11.00000 -1.20000 AFIX 0 C5 1 0.094888 0.953249 0.516427 11.00000 0.18623 0.11108 = 0.31625 0.07566 -0.16471 -0.08874 AFIX 43 H5 2 0.098744 1.000875 0.517717 11.00000 -1.20000 AFIX 0 C6 1 0.130182 0.910330 0.530828 11.00000 0.06907 0.09501 = 0.11570 0.03572 -0.01376 -0.02134 AFIX 43 H6 2 0.165722 0.928958 0.539616 11.00000 -1.20000 AFIX 0 C7 1 0.103550 0.813867 0.582000 11.00000 0.04671 0.08006 = 0.13391 -0.01011 0.03159 -0.00031 C8 1 0.121936 0.796530 0.604647 11.00000 0.12379 0.12813 = 0.13002 -0.02439 0.06187 -0.05970 AFIX 43 H8 2 0.164555 0.776272 0.607473 11.00000 -1.20000 AFIX 0 C9 1 0.078039 0.808981 0.622707 11.00000 0.15395 0.16840 = 0.15599 -0.04825 0.10399 -0.03949 AFIX 43 H9 2 0.085796 0.790318 0.637271 11.00000 -1.20000 AFIX 0 C10 1 0.019681 0.852035 0.618133 11.00000 0.08838 0.19733 = 0.29280 -0.18392 0.10182 -0.05503 AFIX 43 H10 2 -0.004004 0.870644 0.630628 11.00000 -1.20000 AFIX 0 C11 1 -0.003208 0.867334 0.596259 11.00000 0.11142 0.10800 = 0.31636 -0.05358 -0.11364 0.03035 AFIX 43 H11 2 -0.047031 0.885625 0.594065 11.00000 -1.20000 AFIX 0 C12 1 0.043368 0.854214 0.575795 11.00000 0.07907 0.08256 = 0.24224 -0.10265 0.03078 -0.01632 AFIX 43 H12 2 0.034472 0.870162 0.560944 11.00000 -1.20000 AFIX 0 C13 1 0.187341 0.547359 0.558912 11.00000 0.10453 0.08588 = 0.07966 -0.00268 0.01799 -0.03156 C14 1 0.192815 0.550693 0.583345 11.00000 0.08636 0.08634 = 0.07935 -0.00437 0.01898 -0.00948 AFIX 43 H14 2 0.220628 0.582974 0.590704 11.00000 -1.20000 AFIX 0 C15 1 0.155217 0.504189 0.595230 11.00000 0.19703 0.17282 = 0.08943 0.00885 0.01310 -0.10347 AFIX 43 H15 2 0.162156 0.503888 0.611122 11.00000 -1.20000 AFIX 0 C16 1 0.111719 0.460821 0.587736 11.00000 0.15047 0.13110 = 0.08859 0.00538 0.01880 -0.06023 AFIX 43 H16 2 0.085299 0.433039 0.597377 11.00000 -1.20000 AFIX 0 C17 1 0.107015 0.458555 0.563064 11.00000 0.23019 0.19411 = 0.08906 0.00790 0.01529 -0.14289 AFIX 43 H17 2 0.076741 0.427270 0.556341 11.00000 -1.20000 AFIX 0 C18 1 0.144880 0.500151 0.549020 11.00000 0.20120 0.16184 = 0.08142 -0.00028 0.01544 -0.11735 AFIX 43 H18 2 0.141764 0.496351 0.533043 11.00000 -1.20000 AFIX 0 C19 1 0.165952 0.669376 0.532668 11.00000 0.09564 0.12067 = 0.06517 0.01340 -0.03459 0.00008 AFIX 23 H19A 2 0.185183 0.704397 0.522597 11.00000 -1.20000 H19B 2 0.131558 0.644140 0.523931 11.00000 -1.20000 AFIX 0 C20 1 0.128264 0.707254 0.554659 11.00000 0.06193 0.09579 = 0.05277 0.02236 -0.04878 -0.00895 AFIX 23 H20A 2 0.139250 0.682464 0.568734 11.00000 -1.20000 H20B 2 0.078679 0.705831 0.552561 11.00000 -1.20000 AFIX 0 C21 1 0.258399 0.565553 0.514192 11.00000 0.07553 0.06511 = 0.08103 0.01232 -0.01173 -0.04770 C22 1 0.231139 0.577552 0.493674 11.00000 0.13146 0.07817 = 0.08545 0.02345 0.00108 -0.04701 AFIX 43 H22 2 0.195566 0.609366 0.492163 11.00000 -1.20000 AFIX 0 C23 1 0.256170 0.541767 0.473786 11.00000 0.11740 0.12828 = 0.11119 -0.02890 0.00326 0.02352 AFIX 43 H23 2 0.241157 0.553560 0.459054 11.00000 -1.20000 AFIX 0 C24 1 0.302767 0.489744 0.476990 11.00000 0.12083 0.16628 = 0.07827 -0.02396 0.04510 -0.06324 AFIX 43 H24 2 0.314524 0.462811 0.464300 11.00000 -1.20000 AFIX 0 C25 1 0.332963 0.474998 0.497607 11.00000 0.03471 0.06832 = 0.20486 -0.01094 -0.00599 -0.00919 AFIX 43 H25 2 0.368980 0.443518 0.498649 11.00000 -1.20000 AFIX 0 C26 1 0.306295 0.511010 0.518372 11.00000 0.19617 0.09242 = 0.05610 0.00990 -0.00693 0.02067 AFIX 43 H26 2 0.319934 0.498815 0.533218 11.00000 -1.20000 AFIX 0 C27 1 0.361896 0.755647 0.515508 11.00000 0.07137 0.08950 = 0.05540 -0.01627 -0.00140 -0.02528 C28 1 0.307529 0.793840 0.505819 11.00000 0.07617 0.10918 = 0.06324 -0.00599 0.00161 -0.01689 AFIX 43 H28 2 0.289204 0.830565 0.514117 11.00000 -1.20000 AFIX 0 C29 1 0.280141 0.778327 0.484090 11.00000 0.07953 0.10803 = 0.05968 0.00206 0.00438 -0.03431 C30 1 0.304186 0.731210 0.471877 11.00000 0.09315 0.12298 = 0.07263 -0.01024 0.00072 -0.02449 AFIX 43 H30 2 0.283250 0.721013 0.457838 11.00000 -1.20000 AFIX 0 C31 1 0.361790 0.693411 0.478783 11.00000 0.08788 0.10570 = 0.06162 -0.01829 -0.00110 -0.03363 AFIX 43 H31 2 0.380713 0.661090 0.468758 11.00000 -1.20000 AFIX 0 C32 1 0.392926 0.703779 0.501538 11.00000 0.07015 0.07986 = 0.05592 -0.01200 0.00798 -0.03478 C33 1 0.450302 0.658743 0.511446 11.00000 0.12756 0.07156 = 0.06396 -0.04166 -0.04460 0.05942 AFIX 33 H33A 2 0.465497 0.626648 0.499900 11.00000 -1.50000 H33B 2 0.488261 0.687334 0.516068 11.00000 -1.50000 H33C 2 0.433220 0.633934 0.524601 11.00000 -1.50000 AFIX 0 C34 1 0.223332 0.820664 0.474208 11.00000 0.09470 0.23563 = 0.10223 0.08325 -0.01193 0.01111 AFIX 33 H34A 2 0.209485 0.854915 0.485237 11.00000 -1.50000 H34B 2 0.239069 0.842900 0.460366 11.00000 -1.50000 H34C 2 0.184814 0.791476 0.470647 11.00000 -1.50000 AFIX 0 C35 1 0.753379 0.663244 0.677941 11.00000 0.10593 0.07099 = 0.07321 -0.00730 -0.00789 0.02329 C36 1 0.793520 0.614486 0.667643 11.00000 0.08635 0.06053 = 0.08341 0.02535 0.02502 -0.01091 AFIX 43 H36 2 0.772892 0.588362 0.656085 11.00000 -1.20000 AFIX 0 C37 1 0.862466 0.599586 0.672621 11.00000 0.08348 0.08715 = 0.10761 0.01571 0.02325 0.03164 C38 1 0.891371 0.636650 0.689564 11.00000 0.13409 0.06671 = 0.11151 0.01326 0.00083 0.00719 AFIX 43 H38 2 0.935948 0.626244 0.694332 11.00000 -1.20000 AFIX 0 C39 1 0.856293 0.689987 0.700086 11.00000 0.10830 0.15843 = 0.09957 -0.00040 -0.03913 -0.02366 AFIX 43 H39 2 0.879924 0.716740 0.710807 11.00000 -1.20000 AFIX 0 C40 1 0.784622 0.706858 0.695416 11.00000 0.14032 0.10023 = 0.06453 0.04692 0.01093 -0.04240 C41 1 0.746348 0.760612 0.709234 11.00000 0.08166 0.13962 = 0.12855 -0.06893 -0.02580 0.00956 AFIX 33 H41A 2 0.777661 0.782845 0.719690 11.00000 -1.50000 H41B 2 0.726985 0.794250 0.698950 11.00000 -1.50000 H41C 2 0.710059 0.738922 0.717850 11.00000 -1.50000 AFIX 0 C42 1 0.896998 0.539699 0.661557 11.00000 0.05436 0.10803 = 0.24151 0.01516 -0.02624 0.03140 AFIX 33 H42A 2 0.867379 0.520702 0.649900 11.00000 -1.50000 H42B 2 0.939421 0.554494 0.654609 11.00000 -1.50000 H42C 2 0.906498 0.505221 0.673015 11.00000 -1.50000 AFIX 0 P1 3 0.235999 0.608761 0.541397 11.00000 0.07519 0.08830 = 0.06752 -0.00431 -0.00571 -0.01065 P2 3 0.155392 0.794411 0.557389 11.00000 0.04303 0.07813 = 0.10166 -0.00510 -0.01467 0.00544 S1 4 0.383628 0.772902 0.544216 11.00000 0.05638 0.08810 = 0.05112 -0.00685 0.00046 -0.00684 S2 4 0.663602 0.598363 0.591479 11.00000 0.06327 0.07413 = 0.07496 0.01098 0.00493 -0.00862 S3 4 0.668236 0.673668 0.670525 11.00000 0.06333 0.06193 = 0.07459 0.01044 -0.00078 0.00145 AG1 5 0.275920 0.813619 0.564864 11.00000 0.05420 0.08775 = 0.07805 -0.00243 -0.00555 0.00055 AG2 5 0.332120 0.661979 0.561461 11.00000 0.08073 0.08641 = 0.07242 -0.00304 -0.01249 -0.00310 AG3 5 0.500000 0.750000 0.562715 10.50000 0.05615 0.08088 = 0.05580 0.00000 0.00000 0.00365 AG4 5 0.568044 0.765075 0.605746 11.00000 0.04967 0.06417 = 0.05788 -0.00217 -0.00359 -0.00129 AG5 5 0.537190 0.625826 0.591944 11.00000 0.06178 0.07849 = 0.08870 -0.00854 -0.00881 -0.00187 AG6 5 0.661996 0.642128 0.630253 11.00000 0.06775 0.08647 = 0.07349 -0.01076 -0.00523 0.00464 CL1 6 0.695367 0.781478 0.606045 11.00000 0.04385 0.07728 = 0.06633 -0.00100 -0.00283 -0.00213 PART 1 C43 1 0.703914 0.510613 0.593374 21.00000 0.10445 0.08844 = 0.08764 -0.01954 -0.00867 0.00815 C44 1 0.669098 0.447341 0.592840 21.00000 0.11003 0.08998 = 0.06773 -0.01940 -0.00723 0.00555 C45 1 0.707128 0.386252 0.590514 21.00000 0.11411 0.09110 = 0.10359 -0.01499 0.00674 0.00725 AFIX 43 H45 2 0.686561 0.342968 0.590115 21.00000 -1.20000 AFIX 0 C46 1 0.778294 0.395574 0.588846 21.00000 0.11332 0.09468 = 0.09690 -0.00511 0.00465 0.00824 AFIX 43 H46 2 0.803362 0.354960 0.587346 21.00000 -1.20000 AFIX 0 C47 1 0.818332 0.455394 0.589042 21.00000 0.11010 0.09379 = 0.14224 -0.00417 0.00273 0.01033 C48 1 0.776221 0.513231 0.592207 21.00000 0.10449 0.09272 = 0.10659 -0.00687 -0.00846 0.00822 AFIX 43 H48 2 0.797404 0.556024 0.593624 21.00000 -1.20000 AFIX 0 C49 1 0.591286 0.450832 0.595089 21.00000 0.11115 0.09946 = 0.15396 -0.03539 -0.00036 0.00442 AFIX 33 H49A 2 0.572516 0.405079 0.594524 21.00000 -1.50000 H49B 2 0.579382 0.471966 0.609540 21.00000 -1.50000 H49C 2 0.572710 0.477662 0.582625 21.00000 -1.50000 AFIX 0 C50 1 0.896579 0.457228 0.587538 21.00000 0.11041 0.10594 = 0.22833 -0.00490 0.00787 0.00982 AFIX 33 H50A 2 0.912084 0.504198 0.588004 21.00000 -1.50000 H50B 2 0.915877 0.432351 0.600329 21.00000 -1.50000 H50C 2 0.911164 0.436291 0.573333 21.00000 -1.50000 AFIX 0 PART 2 C43' 1 0.679056 0.508886 0.591891 -21.00000 0.06817 0.05566 = 0.07194 0.00266 0.01134 -0.01292 C44' 1 0.748551 0.489290 0.592510 -21.00000 0.06908 0.05843 = 0.08418 -0.00120 0.00970 -0.01143 C45' 1 0.753093 0.417161 0.590872 -21.00000 0.07484 0.05799 = 0.02373 0.00275 0.00359 -0.01047 AFIX 43 H45' 2 0.796659 0.397247 0.591483 -21.00000 -1.20000 AFIX 0 C46' 1 0.696126 0.373297 0.588376 -21.00000 0.07727 0.06079 = 0.06985 0.00034 -0.00021 -0.01244 AFIX 43 H46' 2 0.702889 0.326267 0.586249 -21.00000 -1.20000 AFIX 0 C47' 1 0.629052 0.400023 0.589074 -21.00000 0.07705 0.05891 = 0.04074 0.00893 0.00224 -0.01292 C48' 1 0.617394 0.470689 0.590849 -21.00000 0.06895 0.05819 = 0.02245 0.01118 0.00892 -0.01506 AFIX 43 H48' 2 0.573738 0.490446 0.591296 -21.00000 -1.20000 AFIX 0 C49' 1 0.812606 0.533667 0.594791 -21.00000 0.07104 0.06540 = 0.14557 -0.01496 0.01264 -0.01440 AFIX 33 H49D 2 0.852790 0.504795 0.594668 -21.00000 -1.50000 H49E 2 0.814771 0.565429 0.582099 -21.00000 -1.50000 H49F 2 0.810778 0.558851 0.609050 -21.00000 -1.50000 AFIX 0 C50' 1 0.576598 0.343031 0.586017 -21.00000 0.08128 0.06150 = 0.09406 0.00946 -0.00683 -0.01518 AFIX 33 H50D 2 0.599839 0.299392 0.585343 -21.00000 -1.50000 H50E 2 0.545192 0.343244 0.598829 -21.00000 -1.50000 H50F 2 0.551484 0.350298 0.571941 -21.00000 -1.50000 AFIX 0 HKLF 4 REM ag22_a.res in I4(1)/a REM R1 = 0.1267 for 3599 Fo > 4sig(Fo) and 0.1950 for all 5629 data REM 628 parameters refined using 311 restraints END WGHT 0.0001 4483.0723 REM Highest difference peak 1.467, deepest hole -1.525, 1-sigma level 0.266 Q1 1 0.6200 0.7117 0.6706 11.00000 0.05 1.47 Q2 1 0.6482 0.8103 0.6895 11.00000 0.05 1.34 Q3 1 -0.1020 0.8214 0.4640 11.00000 0.05 1.31 Q4 1 0.5936 0.8330 0.6045 11.00000 0.05 1.25 Q5 1 0.5367 0.6305 0.6209 11.00000 0.05 1.19 Q6 1 0.4358 0.7813 0.5525 11.00000 0.05 1.18 Q7 1 0.1966 0.6658 0.6033 11.00000 0.05 1.17 Q8 1 0.5000 0.7500 0.5983 10.50000 0.05 1.15 Q9 1 0.5357 0.5562 0.6039 11.00000 0.05 1.12 Q10 1 0.5000 0.7500 0.6250 10.25000 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21.80 -5 -18 3 38.40 15.70 -1 -18 -3 155.48 30.90 1 18 -3 116.89 26.50 1 18 3 185.08 25.80 1 18 3 143.79 26.50 1 -18 -3 25.60 16.40 -1 18 -3 29.00 12.50 -1 18 -3 53.59 13.80 1 -18 3 45.00 15.20 -3 18 -3 1.60 12.80 -3 18 -3 -14.20 12.20 3 -18 3 2.70 15.20 -3 18 3 2.50 12.60 3 -18 3 -4.80 13.40 -3 18 3 23.50 11.70 -5 18 -3 -20.50 14.40 5 -18 3 4.90 14.90 -5 18 3 7.20 14.30 -5 18 3 -9.00 15.00 7 -18 3 -24.90 17.30 -4 -18 -4 -18.80 15.00 4 18 4 0.20 13.20 -4 -18 4 -20.50 14.70 2 18 4 6.50 12.80 0 -18 -4 -0.90 15.70 0 18 4 26.50 12.60 -2 18 4 20.00 12.30 2 -18 4 1.50 14.10 -4 18 -4 -16.00 13.80 -4 18 -4 -0.50 13.80 -4 18 4 15.20 13.30 4 -18 4 1.50 14.50 -4 18 4 26.80 13.50 -6 18 -4 -21.80 14.20 -6 18 4 6.90 15.80 6 -18 4 -14.40 15.80 -5 -18 -5 -7.90 15.90 -5 -18 5 -1.10 14.80 3 18 5 -3.40 12.50 -3 -18 5 -20.70 14.00 -1 -18 -5 16.50 15.70 1 18 -5 -8.60 12.60 1 18 5 38.40 13.40 1 18 5 30.10 13.40 -1 -18 5 -0.80 14.40 -1 18 -5 19.20 12.40 -1 18 -5 15.40 13.40 1 -18 -5 4.00 16.90 1 -18 5 34.40 15.20 3 -18 5 96.19 27.30 3 -18 5 105.89 27.90 -3 18 5 89.39 24.60 -3 18 5 138.09 23.40 5 -18 -5 -1.40 17.40 -5 18 -5 12.20 15.50 5 -18 -5 -15.10 15.00 5 -18 5 -3.50 14.70 5 -18 5 9.10 15.70 -5 18 5 -2.70 13.80 6 18 6 7.80 13.30 -4 -18 -6 -23.60 14.70 4 18 6 18.40 12.90 -4 -18 6 -16.60 14.20 -2 -18 -6 11.10 16.40 -2 -18 6 18.90 14.90 2 18 6 87.99 24.00 2 18 6 37.60 13.30 0 18 -6 -15.30 11.80 0 18 -6 -2.40 12.60 0 18 6 16.10 13.00 0 -18 6 -14.90 14.20 -2 18 -6 4.90 13.70 -2 18 6 34.60 12.80 2 -18 6 29.90 14.50 -4 18 -6 29.10 13.80 4 -18 -6 11.70 17.40 -4 18 -6 28.90 15.50 4 -18 -6 12.00 15.70 4 -18 6 38.00 14.90 -4 18 6 31.60 14.10 -6 18 -6 6.00 16.40 6 -18 -6 -2.80 17.80 6 -18 -6 1.50 16.40 -6 18 6 37.00 19.50 6 -18 6 35.90 16.10 -5 -18 -7 4.00 16.20 -5 -18 7 -0.20 15.40 -3 -18 -7 -8.90 16.30 -3 -18 7 3.50 14.50 3 18 7 11.00 12.70 1 18 7 31.90 13.50 1 18 7 8.70 13.30 -1 -18 7 -10.70 13.90 1 -18 -7 -2.40 16.70 -1 18 -7 6.10 13.20 1 -18 7 27.50 14.00 -1 18 7 32.30 13.10 3 -18 -7 304.07 38.50 -3 18 -7 275.27 35.00 3 -18 -7 269.47 38.60 3 -18 7 332.57 37.00 -3 18 7 376.66 33.80 -3 18 7 353.16 34.90 5 -18 -7 -17.30 15.80 5 -18 -7 -7.20 16.70 -5 18 -7 1.20 14.60 -5 18 7 16.80 14.10 5 -18 7 5.90 15.00 6 18 8 20.70 13.70 4 18 -8 -18.10 13.80 -4 -18 -8 -15.20 15.60 4 18 8 14.90 13.30 -4 -18 8 4.00 14.70 -2 -18 -8 138.59 32.00 -2 -18 8 171.28 29.10 2 18 8 169.68 25.80 0 -18 8 17.80 14.10 0 18 8 34.80 13.60 2 -18 -8 130.69 32.40 -2 18 -8 192.08 28.40 2 -18 8 186.68 29.90 -2 18 8 152.28 27.10 -4 18 -8 223.88 31.90 4 -18 -8 220.88 33.60 4 -18 -8 221.98 35.00 -4 18 -8 180.98 30.70 -4 18 8 241.28 31.00 -4 18 8 255.57 29.80 -6 18 -8 33.00 20.50 6 -18 -8 26.40 16.70 6 -18 -8 38.00 17.20 6 -18 8 17.80 16.40 -5 -18 -9 11.50 17.60 5 18 9 9.20 13.10 -5 -18 9 15.10 18.00 -3 -18 -9 25.20 16.30 -3 -18 9 33.30 14.80 3 18 9 49.00 13.10 1 18 9 30.50 13.70 -1 -18 9 40.90 15.00 -1 18 9 149.88 26.60 1 -18 9 132.19 27.20 3 -18 -9 159.28 30.90 -3 18 -9 130.89 28.10 -3 18 -9 103.49 27.60 -3 18 9 140.09 26.20 3 -18 9 93.99 28.40 5 -18 -9 12.00 16.50 5 -18 -9 10.70 16.70 -5 18 -9 27.70 15.10 -5 18 9 7.40 14.30 6 18 10 15.40 13.70 -4 -18 -10 3.20 16.80 4 18 10 7.00 12.90 -4 -18 10 12.20 15.10 -2 -18 -10 -20.90 16.10 2 18 10 16.40 12.90 -2 -18 10 10.60 14.30 0 18 10 153.78 27.30 0 18 10 105.99 26.10 0 -18 10 140.39 27.80 2 -18 -10 302.57 39.80 -2 18 -10 334.37 34.60 2 -18 10 249.68 35.20 -2 18 10 341.67 34.40 4 -18 -10 35.90 16.70 4 -18 -10 15.30 16.30 -4 18 -10 30.50 15.00 -4 18 10 28.30 13.30 6 -18 -10 -3.90 15.30 6 -18 -10 1.10 16.10 6 -18 10 20.90 17.10 5 18 11 30.30 14.00 -3 -18 -11 11.10 16.70 -3 -18 11 17.10 15.60 3 18 11 26.00 13.00 1 18 -11 -10.80 12.40 -1 -18 -11 -1.40 17.40 1 18 11 -19.50 13.00 1 18 11 18.90 13.90 -1 -18 11 20.50 13.90 -1 18 -11 199.58 28.50 1 -18 -11 173.58 33.80 -1 18 11 215.88 29.40 1 -18 11 204.18 30.40 -1 18 11 140.29 29.00 3 -18 -11 116.29 30.40 -3 18 -11 126.89 26.40 -3 18 11 101.29 25.80 3 -18 11 98.69 27.10 5 -18 -11 -9.40 15.60 -5 18 -11 -13.30 20.90 -4 -18 -12 23.20 18.10 4 18 12 78.19 23.50 -4 -18 12 38.70 16.40 2 18 12 -21.50 13.10 -2 -18 12 0.40 14.60 0 18 -12 7.80 13.70 0 18 12 12.20 14.50 0 -18 12 25.70 14.40 2 -18 -12 48.20 17.10 -2 18 12 98.49 25.60 2 -18 12 44.20 15.40 -2 18 12 35.80 14.40 4 -18 -12 22.50 15.70 -4 18 -12 5.80 15.10 -4 18 12 -13.40 13.40 5 18 13 116.49 26.70 -3 -18 -13 6.90 17.30 -3 -18 13 1.30 15.40 3 18 13 10.40 14.00 1 18 -13 -20.50 13.10 -1 -18 13 17.50 14.40 1 18 13 -19.20 14.40 1 -18 -13 257.97 36.90 -1 18 -13 312.77 34.00 -1 18 13 310.57 34.80 1 -18 13 242.48 33.70 -3 18 -13 87.69 26.00 -3 18 13 97.69 27.20 5 -18 -13 -13.30 16.40 4 18 14 50.69 14.30 -4 -18 14 99.49 30.60 -2 -18 -14 -20.80 16.40 -2 -18 14 -17.50 15.20 0 18 -14 31.30 14.60 0 -18 -14 10.30 16.80 0 18 14 32.70 15.40 0 -18 14 36.40 15.00 2 -18 -14 53.99 17.70 2 -18 14 60.09 15.70 4 -18 -14 -15.10 15.90 -3 -18 -15 -0.70 20.20 -3 -18 15 -12.00 15.70 1 18 -15 40.90 14.50 -1 -18 -15 24.30 17.50 1 18 15 37.40 15.20 -1 18 -15 112.89 26.50 1 -18 -15 109.09 31.00 -1 18 15 103.49 27.70 3 -18 -15 -26.10 16.30 -3 18 -15 -4.30 19.10 -3 18 15 12.00 15.90 5 -18 -15 7.00 18.30 5 -18 -15 -17.50 14.90 4 18 -16 4.30 20.30 4 18 16 19.40 16.20 -2 -18 -16 -24.80 19.70 -2 -18 16 0.90 15.70 0 18 -16 266.67 33.60 0 -18 -16 259.07 36.70 0 -18 16 284.87 35.40 0 18 16 311.17 36.00 -2 18 -16 23.50 17.70 2 -18 -16 14.50 17.20 2 -18 16 26.90 15.00 -2 18 16 39.00 16.00 4 -18 -16 2.70 17.90 -3 -18 17 12.80 16.00 -1 -18 -17 34.60 20.20 1 18 -17 26.20 14.70 -1 -18 17 38.20 16.30 1 18 17 17.30 15.20 -1 18 -17 -13.20 15.90 1 -18 -17 0.70 17.40 1 -18 17 -8.90 15.60 -1 18 17 20.90 16.60 3 -18 -17 -10.80 18.80 -2 -18 18 2.70 15.90 0 18 -18 98.79 30.00 0 -18 18 119.89 30.80 0 18 18 159.58 36.10 -3 -18 19 -2.60 18.90 1 18 -19 21.10 18.80 -1 -18 19 24.60 16.70 0 -18 20 13.30 16.30 3 19 0 5.30 13.70 -1 19 0 -16.50 12.30 -3 19 0 16.50 13.20 -3 19 0 -6.40 14.70 0 19 1 -14.60 13.50 0 19 1 -13.30 13.00 0 -19 1 -12.30 15.50 -2 19 -1 -5.30 12.20 -2 19 -1 -21.00 13.60 2 -19 1 -21.80 14.80 -2 19 1 10.90 12.40 -2 19 1 -17.40 13.60 1 19 -2 -11.20 16.80 -1 -19 -2 -16.70 17.80 1 19 2 -23.30 14.30 -1 19 -2 -19.20 12.50 1 -19 -2 -12.60 17.00 -1 19 2 6.50 13.50 1 -19 2 -20.30 15.30 -1 19 2 13.80 13.30 -3 19 -2 -12.50 12.20 -3 19 -2 18.00 19.30 3 -19 2 7.50 16.30 -3 19 2 3.80 14.20 -3 19 2 10.00 12.90 0 -19 3 -17.20 15.60 0 19 3 -13.50 13.20 -2 19 -3 -13.40 12.40 -2 19 -3 -4.00 16.30 2 -19 -3 -26.90 17.60 -2 19 3 -5.70 14.00 -2 19 3 21.80 12.60 2 -19 3 -21.60 15.40 3 19 4 31.50 14.10 -1 -19 -4 -10.40 21.10 -1 -19 4 -22.90 15.20 1 19 4 -17.50 13.80 -1 19 -4 5.30 17.40 -1 19 -4 -18.70 12.60 1 -19 -4 -2.90 17.60 -1 19 4 10.30 13.70 -1 19 4 25.60 13.30 3 -19 -4 -2.70 18.70 -3 19 -4 40.80 13.90 3 -19 -4 8.30 17.50 3 -19 4 19.00 15.60 -3 19 4 29.10 14.00 3 -19 4 31.80 16.00 2 19 5 -3.30 14.30 2 19 5 -5.00 13.60 0 -19 -5 -24.50 18.30 0 19 5 -1.40 14.10 0 19 5 -22.30 13.80 -2 19 -5 -19.20 12.40 2 -19 -5 -26.10 18.60 2 -19 5 -1.60 15.60 -2 19 5 10.00 13.70 1 19 6 4.50 14.40 1 19 6 7.90 14.70 -1 -19 6 2.40 15.10 -1 19 6 29.40 14.80 -1 19 6 5.40 13.40 1 -19 6 -13.30 15.10 3 -19 -6 51.29 20.60 -3 19 -6 27.80 14.40 3 -19 6 46.30 16.20 2 19 7 114.19 26.60 0 19 7 -17.30 13.80 0 19 7 -10.10 14.70 0 -19 7 -18.90 14.30 2 -19 -7 5.30 18.90 2 -19 7 2.50 14.70 -2 19 7 24.80 15.30 -2 19 7 4.50 14.00 1 19 8 8.80 14.80 1 19 8 -21.20 13.80 -1 -19 8 10.70 16.00 -1 19 8 29.50 14.50 -1 19 8 49.99 15.70 1 -19 8 10.10 14.80 0 -19 9 4.60 15.40 0 19 9 -12.40 14.30 0 19 9 -16.60 15.10 2 -19 9 15.00 14.60 1 19 10 -19.00 13.70 1 19 10 -12.70 16.30 -1 -19 10 -3.50 16.20 1 -19 10 23.00 15.80 -1 19 10 12.60 15.00 0 -19 11 17.50 15.60 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 47924 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 C1 C 0.116(2) 0.841(2) 0.5331(7) 0.082(12) Uani 1 1 d . . . . . C2 C 0.073(2) 0.810(3) 0.5182(8) 0.109(16) Uani 1 1 d . . . . . H2 H 0.0630 0.7634 0.5187 0.130 Uiso 1 1 calc R U . . . C3 C 0.042(3) 0.856(4) 0.5015(9) 0.13(2) Uani 1 1 d . . . . . H3 H 0.0109 0.8382 0.4908 0.160 Uiso 1 1 calc R U . . . C4 C 0.056(3) 0.925(3) 0.5008(11) 0.13(2) Uani 1 1 d . . . . . H4 H 0.0369 0.9522 0.4891 0.156 Uiso 1 1 calc R U . . . C5 C 0.095(3) 0.953(3) 0.5164(14) 0.20(4) Uani 1 1 d . . . . . H5 H 0.0987 1.0009 0.5177 0.245 Uiso 1 1 calc R U . . . C6 C 0.130(2) 0.910(2) 0.5308(8) 0.093(13) Uani 1 1 d . . . . . H6 H 0.1657 0.9290 0.5396 0.112 Uiso 1 1 calc R U . . . C7 C 0.1036(19) 0.814(2) 0.5820(9) 0.087(13) Uani 1 1 d . . . . . C8 C 0.122(3) 0.797(3) 0.6046(10) 0.13(2) Uani 1 1 d . . . . . H8 H 0.1646 0.7763 0.6075 0.153 Uiso 1 1 calc R U . . . C9 C 0.078(3) 0.809(3) 0.6227(11) 0.16(3) Uani 1 1 d . . . . . H9 H 0.0858 0.7903 0.6373 0.191 Uiso 1 1 calc R U . . . C10 C 0.020(4) 0.852(4) 0.6181(16) 0.19(4) Uani 1 1 d . . . . . H10 H -0.0040 0.8706 0.6306 0.231 Uiso 1 1 calc R U . . . C11 C -0.003(3) 0.867(3) 0.5963(18) 0.18(4) Uani 1 1 d . . . . . H11 H -0.0470 0.8856 0.5941 0.214 Uiso 1 1 calc R U . . . C12 C 0.043(3) 0.854(2) 0.5758(11) 0.13(2) Uani 1 1 d . . . . . H12 H 0.0345 0.8702 0.5609 0.162 Uiso 1 1 calc R U . . . C13 C 0.187(2) 0.547(2) 0.5589(7) 0.090(12) Uani 1 1 d . U . . . C14 C 0.193(2) 0.551(2) 0.5833(7) 0.084(10) Uani 1 1 d . U . . . H14 H 0.2206 0.5830 0.5907 0.101 Uiso 1 1 calc R U . . . C15 C 0.155(3) 0.504(3) 0.5952(9) 0.15(2) Uani 1 1 d . U . . . H15 H 0.1622 0.5039 0.6111 0.184 Uiso 1 1 calc R U . . . C16 C 0.112(3) 0.461(3) 0.5877(8) 0.123(17) Uani 1 1 d . U . . . H16 H 0.0853 0.4330 0.5974 0.148 Uiso 1 1 calc R U . . . C17 C 0.107(3) 0.459(3) 0.5631(9) 0.17(3) Uani 1 1 d . U . . . H17 H 0.0767 0.4273 0.5563 0.205 Uiso 1 1 calc R U . . . C18 C 0.145(3) 0.500(3) 0.5490(8) 0.15(2) Uani 1 1 d . U . . . H18 H 0.1418 0.4964 0.5330 0.178 Uiso 1 1 calc R U . . . C19 C 0.166(2) 0.669(2) 0.5327(6) 0.094(12) Uani 1 1 d . U . . . H19A H 0.1852 0.7044 0.5226 0.113 Uiso 1 1 calc R U . . . H19B H 0.1316 0.6441 0.5239 0.113 Uiso 1 1 calc R U . . . C20 C 0.1283(17) 0.7073(18) 0.5547(5) 0.070(10) Uani 1 1 d . U . . . H20A H 0.1393 0.6825 0.5687 0.084 Uiso 1 1 calc R U . . . H20B H 0.0787 0.7058 0.5526 0.084 Uiso 1 1 calc R U . . . C21 C 0.258(2) 0.566(2) 0.5142(7) 0.074(11) Uani 1 1 d . . . . . C22 C 0.231(3) 0.578(2) 0.4937(8) 0.098(15) Uani 1 1 d . . . . . H22 H 0.1956 0.6094 0.4922 0.118 Uiso 1 1 calc R U . . . C23 C 0.256(3) 0.542(3) 0.4738(10) 0.119(18) Uani 1 1 d . . . . . H23 H 0.2412 0.5536 0.4591 0.143 Uiso 1 1 calc R U . . . C24 C 0.303(3) 0.490(3) 0.4770(9) 0.12(2) Uani 1 1 d . . . . . H24 H 0.3145 0.4628 0.4643 0.146 Uiso 1 1 calc R U . . . C25 C 0.3330(19) 0.475(2) 0.4976(12) 0.103(17) Uani 1 1 d . . . . . H25 H 0.3690 0.4435 0.4986 0.123 Uiso 1 1 calc R U . . . C26 C 0.306(3) 0.511(2) 0.5184(7) 0.115(17) Uani 1 1 d . . . . . H26 H 0.3199 0.4988 0.5332 0.138 Uiso 1 1 calc R U . . . C27 C 0.3619(19) 0.756(2) 0.5155(6) 0.072(8) Uani 1 1 d . U . . . C28 C 0.308(2) 0.794(2) 0.5058(6) 0.083(9) Uani 1 1 d . U . . . H28 H 0.2892 0.8306 0.5141 0.099 Uiso 1 1 calc R U . . . C29 C 0.280(2) 0.778(2) 0.4841(6) 0.082(9) Uani 1 1 d . U . . . C30 C 0.304(2) 0.731(2) 0.4719(7) 0.096(11) Uani 1 1 d . U . . . H30 H 0.2833 0.7210 0.4578 0.116 Uiso 1 1 calc R U . . . C31 C 0.362(2) 0.693(2) 0.4788(6) 0.085(9) Uani 1 1 d . U . . . H31 H 0.3807 0.6611 0.4688 0.102 Uiso 1 1 calc R U . . . C32 C 0.3929(18) 0.7038(19) 0.5015(6) 0.069(8) Uani 1 1 d . U . . . C33 C 0.450(2) 0.6587(18) 0.5114(6) 0.088(14) Uani 1 1 d . . . . . H33A H 0.4655 0.6266 0.4999 0.132 Uiso 1 1 calc R U . . . H33B H 0.4883 0.6873 0.5161 0.132 Uiso 1 1 calc R U . . . H33C H 0.4332 0.6339 0.5246 0.132 Uiso 1 1 calc R U . . . C34 C 0.223(2) 0.821(3) 0.4742(8) 0.14(2) Uani 1 1 d . . . . . H34A H 0.2095 0.8549 0.4852 0.216 Uiso 1 1 calc R U . . . H34B H 0.2391 0.8429 0.4604 0.216 Uiso 1 1 calc R U . . . H34C H 0.1848 0.7915 0.4706 0.216 Uiso 1 1 calc R U . . . C35 C 0.753(2) 0.663(2) 0.6779(7) 0.083(12) Uani 1 1 d . . . . . C36 C 0.794(2) 0.6145(19) 0.6676(7) 0.077(11) Uani 1 1 d . . . . . H36 H 0.7729 0.5884 0.6561 0.092 Uiso 1 1 calc R U . . . C37 C 0.862(2) 0.600(2) 0.6726(9) 0.093(13) Uani 1 1 d . . . . . C38 C 0.891(3) 0.637(2) 0.6896(10) 0.104(15) Uani 1 1 d . . . . . H38 H 0.9359 0.6262 0.6943 0.125 Uiso 1 1 calc R U . . . C39 C 0.856(3) 0.690(3) 0.7001(9) 0.122(18) Uani 1 1 d . . . . . H39 H 0.8799 0.7167 0.7108 0.147 Uiso 1 1 calc R U . . . C40 C 0.785(3) 0.707(2) 0.6954(7) 0.102(15) Uani 1 1 d . . . . . C41 C 0.746(2) 0.761(3) 0.7092(8) 0.117(18) Uani 1 1 d . . . . . H41A H 0.7777 0.7828 0.7197 0.175 Uiso 1 1 calc R U . . . H41B H 0.7270 0.7942 0.6990 0.175 Uiso 1 1 calc R U . . . H41C H 0.7101 0.7389 0.7179 0.175 Uiso 1 1 calc R U . . . C42 C 0.897(2) 0.540(2) 0.6616(10) 0.13(2) Uani 1 1 d . . . . . H42A H 0.8674 0.5207 0.6499 0.202 Uiso 1 1 calc R U . . . H42B H 0.9394 0.5545 0.6546 0.202 Uiso 1 1 calc R U . . . H42C H 0.9065 0.5052 0.6730 0.202 Uiso 1 1 calc R U . . . P1 P 0.2360(6) 0.6088(6) 0.54140(18) 0.077(3) Uani 1 1 d . . . . . P2 P 0.1554(5) 0.7944(5) 0.55739(19) 0.074(3) Uani 1 1 d . . . . . S1 S 0.3836(5) 0.7729(5) 0.54422(15) 0.065(2) Uani 1 1 d . . . . . S2 S 0.6636(5) 0.5984(5) 0.59148(17) 0.071(3) Uani 1 1 d . . . . . S3 S 0.6682(5) 0.6737(5) 0.67052(16) 0.067(2) Uani 1 1 d . . . . . Ag1 Ag 0.27592(14) 0.81362(16) 0.56486(5) 0.0733(9) Uani 1 1 d . . . . . Ag2 Ag 0.33212(16) 0.66198(17) 0.56146(5) 0.0799(10) Uani 1 1 d . . . . . Ag3 Ag 0.5000 0.7500 0.56272(6) 0.0643(11) Uani 1 2 d S T P . . Ag4 Ag 0.56804(13) 0.76508(13) 0.60575(4) 0.0572(8) Uani 1 1 d . . . . . Ag5 Ag 0.53719(15) 0.62583(16) 0.59194(5) 0.0763(9) Uani 1 1 d . . . . . Ag6 Ag 0.66200(15) 0.64213(16) 0.63025(5) 0.0759(9) Uani 1 1 d . . . . . Cl1 Cl 0.6954(4) 0.7815(5) 0.60604(15) 0.062(2) Uani 1 1 d . . . . . C43 C 0.704(3) 0.511(3) 0.5934(10) 0.094(16) Uani 0.60(4) 1 d D U P A 1 C44 C 0.669(3) 0.447(3) 0.5928(7) 0.089(15) Uani 0.60(4) 1 d D U P A 1 C45 C 0.707(3) 0.386(3) 0.5905(11) 0.103(18) Uani 0.60(4) 1 d D U P A 1 H45 H 0.6866 0.3430 0.5901 0.124 Uiso 0.60(4) 1 calc R U P A 1 C46 C 0.778(3) 0.396(4) 0.5888(11) 0.102(17) Uani 0.60(4) 1 d D U P A 1 H46 H 0.8034 0.3550 0.5873 0.122 Uiso 0.60(4) 1 calc R U P A 1 C47 C 0.818(3) 0.455(3) 0.5890(10) 0.115(18) Uani 0.60(4) 1 d D U P A 1 C48 C 0.776(3) 0.513(4) 0.5922(11) 0.101(17) Uani 0.60(4) 1 d D U P A 1 H48 H 0.7974 0.5560 0.5936 0.122 Uiso 0.60(4) 1 calc R U P A 1 C49 C 0.591(3) 0.451(4) 0.5951(12) 0.12(2) Uani 0.60(4) 1 d D U P A 1 H49A H 0.5725 0.4051 0.5945 0.182 Uiso 0.60(4) 1 calc R U P A 1 H49B H 0.5794 0.4720 0.6095 0.182 Uiso 0.60(4) 1 calc R U P A 1 H49C H 0.5727 0.4777 0.5826 0.182 Uiso 0.60(4) 1 calc R U P A 1 C50 C 0.897(3) 0.457(4) 0.5875(14) 0.15(3) Uani 0.60(4) 1 d D U P A 1 H50A H 0.9121 0.5042 0.5880 0.222 Uiso 0.60(4) 1 calc R U P A 1 H50B H 0.9159 0.4324 0.6003 0.222 Uiso 0.60(4) 1 calc R U P A 1 H50C H 0.9112 0.4363 0.5733 0.222 Uiso 0.60(4) 1 calc R U P A 1 C43' C 0.679(3) 0.509(4) 0.5919(12) 0.065(18) Uani 0.40(4) 1 d D U P A 2 C44' C 0.749(3) 0.489(3) 0.5925(9) 0.071(18) Uani 0.40(4) 1 d D U P A 2 C45' C 0.753(4) 0.417(3) 0.5909(10) 0.052(15) Uani 0.40(4) 1 d D U P A 2 H45' H 0.7967 0.3972 0.5915 0.063 Uiso 0.40(4) 1 calc R U P A 2 C46' C 0.696(3) 0.373(4) 0.5884(13) 0.069(19) Uani 0.40(4) 1 d D U P A 2 H46' H 0.7029 0.3263 0.5862 0.083 Uiso 0.40(4) 1 calc R U P A 2 C47' C 0.629(3) 0.400(3) 0.5891(9) 0.059(16) Uani 0.40(4) 1 d D U P A 2 C48' C 0.617(4) 0.471(3) 0.5908(10) 0.050(15) Uani 0.40(4) 1 d D U P A 2 H48' H 0.5737 0.4904 0.5913 0.060 Uiso 0.40(4) 1 calc R U P A 2 C49' C 0.813(4) 0.534(5) 0.5948(15) 0.09(3) Uani 0.40(4) 1 d D U P A 2 H49D H 0.8528 0.5048 0.5947 0.141 Uiso 0.40(4) 1 calc R U P A 2 H49E H 0.8148 0.5654 0.5821 0.141 Uiso 0.40(4) 1 calc R U P A 2 H49F H 0.8108 0.5589 0.6091 0.141 Uiso 0.40(4) 1 calc R U P A 2 C50' C 0.577(4) 0.343(4) 0.5860(13) 0.08(2) Uani 0.40(4) 1 d D U P A 2 H50D H 0.5998 0.2994 0.5853 0.118 Uiso 0.40(4) 1 calc R U P A 2 H50E H 0.5452 0.3432 0.5988 0.118 Uiso 0.40(4) 1 calc R U P A 2 H50F H 0.5515 0.3503 0.5719 0.118 Uiso 0.40(4) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.06(3) 0.08(3) 0.10(3) 0.02(2) -0.01(2) 0.00(2) C2 0.07(3) 0.14(4) 0.11(4) -0.01(3) -0.05(3) -0.02(3) C3 0.12(4) 0.19(7) 0.09(4) 0.05(4) -0.01(3) -0.02(4) C4 0.13(5) 0.09(4) 0.17(6) 0.08(4) 0.04(4) 0.02(3) C5 0.19(7) 0.11(5) 0.32(10) 0.08(6) -0.16(7) -0.09(5) C6 0.07(3) 0.10(4) 0.12(4) 0.04(3) -0.01(2) -0.02(3) C7 0.05(3) 0.08(3) 0.13(4) -0.01(3) 0.03(3) 0.00(2) C8 0.12(4) 0.13(4) 0.13(4) -0.02(4) 0.06(4) -0.06(4) C9 0.15(6) 0.17(6) 0.16(5) -0.05(4) 0.10(5) -0.04(5) C10 0.09(5) 0.20(7) 0.29(10) -0.18(8) 0.10(6) -0.06(5) C11 0.11(5) 0.11(4) 0.32(11) -0.05(6) -0.11(7) 0.03(4) C12 0.08(4) 0.08(3) 0.24(7) -0.10(4) 0.03(4) -0.02(3) C13 0.10(3) 0.09(2) 0.080(14) -0.003(13) 0.018(14) -0.032(19) C14 0.09(2) 0.09(2) 0.079(14) -0.004(14) 0.019(15) -0.009(17) C15 0.20(4) 0.17(4) 0.089(15) 0.009(15) 0.013(15) -0.10(3) C16 0.15(3) 0.13(3) 0.089(15) 0.005(17) 0.019(18) -0.06(3) C17 0.23(5) 0.19(4) 0.089(15) 0.008(18) 0.015(19) -0.14(4) C18 0.20(4) 0.16(4) 0.081(14) 0.000(14) 0.015(15) -0.12(4) C19 0.10(3) 0.12(3) 0.065(17) 0.013(18) -0.035(17) 0.00(2) C20 0.062(19) 0.10(2) 0.053(15) 0.022(15) -0.049(14) -0.009(17) C21 0.08(3) 0.07(3) 0.08(3) 0.01(2) -0.01(2) -0.05(2) C22 0.13(4) 0.08(3) 0.09(3) 0.02(3) 0.00(3) -0.05(3) C23 0.12(4) 0.13(5) 0.11(4) -0.03(4) 0.00(3) 0.02(4) C24 0.12(5) 0.17(6) 0.08(4) -0.02(4) 0.05(3) -0.06(4) C25 0.03(2) 0.07(3) 0.20(6) -0.01(4) -0.01(3) -0.009(19) C26 0.20(6) 0.09(4) 0.06(3) 0.01(3) -0.01(3) 0.02(4) C27 0.071(17) 0.089(19) 0.055(12) -0.016(11) -0.001(11) -0.025(13) C28 0.076(18) 0.109(19) 0.063(14) -0.006(13) 0.002(12) -0.017(15) C29 0.080(16) 0.11(2) 0.060(14) 0.002(12) 0.004(12) -0.034(14) C30 0.093(19) 0.12(2) 0.073(14) -0.010(13) 0.001(13) -0.024(15) C31 0.088(19) 0.11(2) 0.062(13) -0.018(13) -0.001(11) -0.034(15) C32 0.070(15) 0.080(17) 0.056(13) -0.012(11) 0.008(11) -0.035(13) C33 0.13(3) 0.07(3) 0.06(2) -0.04(2) -0.04(2) 0.06(2) C34 0.09(4) 0.24(7) 0.10(4) 0.08(4) -0.01(3) 0.01(4) C35 0.11(3) 0.07(3) 0.07(3) -0.01(2) -0.01(2) 0.02(3) C36 0.09(3) 0.06(3) 0.08(3) 0.03(2) 0.03(2) -0.01(2) C37 0.08(3) 0.09(3) 0.11(4) 0.02(3) 0.02(3) 0.03(3) C38 0.13(5) 0.07(3) 0.11(4) 0.01(3) 0.00(4) 0.01(3) C39 0.11(4) 0.16(6) 0.10(4) 0.00(4) -0.04(3) -0.02(4) C40 0.14(5) 0.10(4) 0.06(3) 0.05(3) 0.01(3) -0.04(3) C41 0.08(3) 0.14(4) 0.13(4) -0.07(4) -0.03(3) 0.01(3) C42 0.05(3) 0.11(4) 0.24(7) 0.02(4) -0.03(3) 0.03(3) P1 0.075(7) 0.088(8) 0.068(6) -0.004(6) -0.006(5) -0.011(6) P2 0.043(6) 0.078(7) 0.102(8) -0.005(6) -0.015(5) 0.005(5) S1 0.056(6) 0.088(7) 0.051(5) -0.007(5) 0.000(4) -0.007(5) S2 0.063(6) 0.074(6) 0.075(6) 0.011(5) 0.005(5) -0.009(5) S3 0.063(6) 0.062(6) 0.075(6) 0.010(5) -0.001(5) 0.001(5) Ag1 0.0542(18) 0.088(2) 0.078(2) -0.0024(16) -0.0056(14) 0.0006(15) Ag2 0.081(2) 0.086(2) 0.072(2) -0.0030(16) -0.0125(16) -0.0031(17) Ag3 0.056(2) 0.081(3) 0.056(2) 0.000 0.000 0.004(2) Ag4 0.0497(16) 0.0642(17) 0.0579(16) -0.0022(13) -0.0036(12) -0.0013(12) Ag5 0.0618(19) 0.078(2) 0.089(2) -0.0085(16) -0.0088(16) -0.0019(15) Ag6 0.0677(19) 0.086(2) 0.0735(19) -0.0108(16) -0.0052(15) 0.0046(16) Cl1 0.044(5) 0.077(6) 0.066(5) -0.001(5) -0.003(4) -0.002(4) C43 0.104(17) 0.088(17) 0.09(4) -0.020(15) -0.009(16) 0.008(13) C44 0.110(17) 0.090(17) 0.07(3) -0.019(16) -0.007(14) 0.006(13) C45 0.114(17) 0.091(17) 0.10(4) -0.015(15) 0.007(17) 0.007(13) C46 0.113(17) 0.095(18) 0.10(4) -0.005(16) 0.005(16) 0.008(13) C47 0.110(17) 0.094(18) 0.14(4) -0.004(18) 0.003(15) 0.010(13) C48 0.104(17) 0.093(18) 0.11(4) -0.007(16) -0.008(16) 0.008(13) C49 0.111(17) 0.10(3) 0.15(6) -0.04(3) 0.000(15) 0.004(14) C50 0.110(17) 0.11(3) 0.23(7) 0.00(3) 0.008(15) 0.010(14) C43' 0.068(18) 0.056(17) 0.07(4) 0.003(14) 0.011(16) -0.013(12) C44' 0.069(18) 0.058(17) 0.08(4) -0.001(16) 0.010(15) -0.011(12) C45' 0.075(18) 0.058(17) 0.02(3) 0.003(16) 0.004(14) -0.010(12) C46' 0.077(18) 0.061(17) 0.07(4) 0.000(15) 0.000(16) -0.012(12) C47' 0.077(18) 0.059(17) 0.04(3) 0.009(15) 0.002(15) -0.013(12) C48' 0.069(17) 0.058(17) 0.02(3) 0.011(16) 0.009(14) -0.015(12) C49' 0.071(19) 0.07(2) 0.15(7) -0.01(3) 0.01(2) -0.014(16) C50' 0.08(2) 0.06(2) 0.09(6) 0.01(2) -0.01(2) -0.015(15) 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' 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' 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' 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 C2 C1 C6 119(4) . . C2 C1 P2 122(4) . . C6 C1 P2 119(3) . . C1 C2 C3 115(5) . . C1 C2 H2 122.7 . . C3 C2 H2 122.7 . . C4 C3 C2 123(5) . . C4 C3 H3 118.5 . . C2 C3 H3 118.5 . . C5 C4 C3 120(5) . . C5 C4 H4 119.9 . . C3 C4 H4 119.9 . . C4 C5 C6 118(6) . . C4 C5 H5 121.2 . . C6 C5 H5 121.2 . . C5 C6 C1 124(4) . . C5 C6 H6 118.0 . . C1 C6 H6 118.0 . . C8 C7 C12 125(5) . . C8 C7 P2 124(4) . . C12 C7 P2 112(4) . . C9 C8 C7 121(6) . . C9 C8 H8 119.5 . . C7 C8 H8 119.5 . . C8 C9 C10 117(7) . . C8 C9 H9 121.5 . . C10 C9 H9 121.5 . . C11 C10 C9 123(6) . . C11 C10 H10 118.3 . . C9 C10 H10 118.3 . . C10 C11 C12 120(6) . . C10 C11 H11 120.2 . . C12 C11 H11 120.2 . . C7 C12 C11 112(6) . . C7 C12 H12 123.9 . . C11 C12 H12 123.9 . . C18 C13 C14 120(4) . . C18 C13 P1 121(3) . . C14 C13 P1 119(3) . . C15 C14 C13 116(4) . . C15 C14 H14 122.0 . . C13 C14 H14 122.0 . . C16 C15 C14 129(5) . . C16 C15 H15 115.5 . . C14 C15 H15 115.5 . . C15 C16 C17 114(5) . . C15 C16 H16 123.1 . . C17 C16 H16 123.1 . . C18 C17 C16 123(5) . . C18 C17 H17 118.5 . . C16 C17 H17 118.5 . . C13 C18 C17 118(5) . . C13 C18 H18 120.8 . . C17 C18 H18 120.8 . . C20 C19 P1 113(2) . . C20 C19 H19A 108.9 . . P1 C19 H19A 108.9 . . C20 C19 H19B 108.9 . . P1 C19 H19B 108.9 . . H19A C19 H19B 107.7 . . C19 C20 P2 111(3) . . C19 C20 H20A 109.4 . . P2 C20 H20A 109.4 . . C19 C20 H20B 109.4 . . P2 C20 H20B 109.4 . . H20A C20 H20B 108.0 . . C22 C21 C26 123(4) . . C22 C21 P1 127(4) . . C26 C21 P1 110(3) . . C21 C22 C23 120(5) . . C21 C22 H22 119.9 . . C23 C22 H22 119.9 . . C24 C23 C22 118(5) . . C24 C23 H23 120.9 . . C22 C23 H23 120.9 . . C25 C24 C23 124(5) . . C25 C24 H24 118.0 . . C23 C24 H24 118.0 . . C24 C25 C26 118(4) . . C24 C25 H25 121.2 . . C26 C25 H25 121.2 . . C21 C26 C25 116(4) . . C21 C26 H26 122.0 . . C25 C26 H26 122.0 . . C28 C27 C32 118(3) . . C28 C27 S1 117(3) . . C32 C27 S1 125(3) . . C29 C28 C27 122(4) . . C29 C28 H28 119.0 . . C27 C28 H28 119.0 . . C30 C29 C28 122(5) . . C30 C29 C34 118(4) . . C28 C29 C34 121(4) . . C29 C30 C31 122(4) . . C29 C30 H30 119.2 . . C31 C30 H30 119.2 . . C30 C31 C32 121(4) . . C30 C31 H31 119.5 . . C32 C31 H31 119.5 . . C27 C32 C31 116(4) . . C27 C32 C33 120(3) . . C31 C32 C33 124(3) . . C32 C33 H33A 109.5 . . C32 C33 H33B 109.5 . . H33A C33 H33B 109.5 . . C32 C33 H33C 109.5 . . H33A C33 H33C 109.5 . . H33B C33 H33C 109.5 . . C29 C34 H34A 109.5 . . C29 C34 H34B 109.5 . . H34A C34 H34B 109.5 . . C29 C34 H34C 109.5 . . H34A C34 H34C 109.5 . . H34B C34 H34C 109.5 . . C36 C35 C40 118(4) . . C36 C35 S3 121(3) . . C40 C35 S3 120(4) . . C35 C36 C37 127(4) . . C35 C36 H36 116.6 . . C37 C36 H36 116.6 . . C38 C37 C36 116(4) . . C38 C37 C42 123(5) . . C36 C37 C42 120(5) . . C37 C38 C39 121(5) . . C37 C38 H38 119.4 . . C39 C38 H38 119.4 . . C38 C39 C40 124(5) . . C38 C39 H39 118.0 . . C40 C39 H39 118.0 . . C35 C40 C39 113(5) . . C35 C40 C41 125(5) . . C39 C40 C41 122(5) . . C40 C41 H41A 109.5 . . C40 C41 H41B 109.5 . . H41A C41 H41B 109.5 . . C40 C41 H41C 109.5 . . H41A C41 H41C 109.5 . . H41B C41 H41C 109.5 . . C37 C42 H42A 109.5 . . C37 C42 H42B 109.5 . . H42A C42 H42B 109.5 . . C37 C42 H42C 109.5 . . H42A C42 H42C 109.5 . . H42B C42 H42C 109.5 . . C13 P1 C21 107.5(17) . . C13 P1 C19 101(2) . . C21 P1 C19 103.2(19) . . C13 P1 Ag2 114.1(14) . . C21 P1 Ag2 115.0(12) . . C19 P1 Ag2 114.9(14) . . C20 P2 C7 96.0(18) . . C20 P2 C1 106.3(17) . . C7 P2 C1 106(2) . . C20 P2 Ag1 116.8(12) . . C7 P2 Ag1 111.8(16) . . C1 P2 Ag1 117.5(14) . . C27 S1 Ag1 108.0(13) . . C27 S1 Ag3 125.6(14) . . Ag1 S1 Ag3 126.1(4) . . C27 S1 Ag2 96.6(13) . . Ag1 S1 Ag2 76.0(3) . . Ag3 S1 Ag2 92.0(3) . . C43' S2 Ag6 110(2) . . C43 S2 Ag6 105.8(18) . . C43' S2 Ag5 112(2) . . C43 S2 Ag5 126.8(19) . . Ag6 S2 Ag5 84.4(3) . . C43' S2 Ag1 126(2) . 6_564 C43 S2 Ag1 116.5(19) . 6_564 Ag6 S2 Ag1 109.3(4) . 6_564 Ag5 S2 Ag1 108.1(4) . 6_564 C35 S3 Ag6 105.1(14) . . C35 S3 Ag5 120.7(15) . 12_767 Ag6 S3 Ag5 85.8(3) . 12_767 C35 S3 Ag2 113.4(14) . 12_767 Ag6 S3 Ag2 100.7(3) . 12_767 Ag5 S3 Ag2 121.5(4) 12_767 12_767 P2 Ag1 S1 131.9(4) . . P2 Ag1 S2 130.6(4) . 6_564 S1 Ag1 S2 96.5(3) . 6_564 P2 Ag1 Ag2 100.4(3) . . S1 Ag1 Ag2 52.6(2) . . S2 Ag1 Ag2 119.9(2) 6_564 . P1 Ag2 S1 117.9(3) . . P1 Ag2 S3 117.7(4) . 15_566 S1 Ag2 S3 113.2(3) . 15_566 P1 Ag2 Cl1 116.9(3) . 6_564 S1 Ag2 Cl1 95.9(3) . 6_564 S3 Ag2 Cl1 89.7(3) 15_566 6_564 P1 Ag2 Ag1 99.3(3) . . S1 Ag2 Ag1 51.4(2) . . S3 Ag2 Ag1 141.0(2) 15_566 . Cl1 Ag2 Ag1 61.25(19) 6_564 . S1 Ag3 S1 130.1(4) 6_564 . S1 Ag3 Ag4 140.1(2) 6_564 6_564 S1 Ag3 Ag4 88.6(2) . 6_564 S1 Ag3 Ag4 88.6(2) 6_564 . S1 Ag3 Ag4 140.1(2) . . Ag4 Ag3 Ag4 56.98(12) 6_564 . S1 Ag3 Ag5 125.9(2) 6_564 6_564 S1 Ag3 Ag5 83.4(2) . 6_564 Ag4 Ag3 Ag5 58.70(9) 6_564 6_564 Ag4 Ag3 Ag5 62.49(10) . 6_564 S1 Ag3 Ag5 83.4(2) 6_564 . S1 Ag3 Ag5 125.9(2) . . Ag4 Ag3 Ag5 62.49(10) 6_564 . Ag4 Ag3 Ag5 58.70(9) . . Ag5 Ag3 Ag5 112.12(16) 6_564 . Cl1 Ag4 Ag4 174.8(3) . 6_564 Cl1 Ag4 Ag3 118.8(2) . . Ag4 Ag4 Ag3 61.51(6) 6_564 . Cl1 Ag4 Ag5 109.1(2) . . Ag4 Ag4 Ag5 66.06(11) 6_564 . Ag3 Ag4 Ag5 64.06(8) . . Cl1 Ag4 Ag4 114.3(2) . 15_566 Ag4 Ag4 Ag4 62.60(5) 6_564 15_566 Ag3 Ag4 Ag4 116.59(10) . 15_566 Ag5 Ag4 Ag4 67.85(10) . 15_566 Cl1 Ag4 Ag4 119.6(2) . 12_767 Ag4 Ag4 Ag4 62.60(5) 6_564 12_767 Ag3 Ag4 Ag4 116.59(10) . 12_767 Ag5 Ag4 Ag4 115.13(10) . 12_767 Ag4 Ag4 Ag4 54.81(10) 15_566 12_767 Cl1 Ag4 Ag5 125.3(2) . 6_564 Ag4 Ag4 Ag5 59.74(10) 6_564 6_564 Ag3 Ag4 Ag5 61.91(8) . 6_564 Ag5 Ag4 Ag5 116.07(12) . 6_564 Ag4 Ag4 Ag5 110.24(9) 15_566 6_564 Ag4 Ag4 Ag5 65.69(9) 12_767 6_564 Cl1 Ag4 Ag6 68.2(2) . 12_767 Ag4 Ag4 Ag6 116.59(14) 6_564 12_767 Ag3 Ag4 Ag6 116.50(10) . 12_767 Ag5 Ag4 Ag6 177.32(13) . 12_767 Ag4 Ag4 Ag6 113.47(12) 15_566 12_767 Ag4 Ag4 Ag6 67.16(11) 12_767 12_767 Ag5 Ag4 Ag6 65.92(10) 6_564 12_767 Cl1 Ag4 Ag5 69.1(2) . 12_767 Ag4 Ag4 Ag5 110.86(7) 6_564 12_767 Ag3 Ag4 Ag5 171.75(11) . 12_767 Ag5 Ag4 Ag5 116.90(10) . 12_767 Ag4 Ag4 Ag5 58.79(10) 15_566 12_767 Ag4 Ag4 Ag5 55.24(10) 12_767 12_767 Ag5 Ag4 Ag5 112.18(10) 6_564 12_767 Ag6 Ag4 Ag5 62.96(9) 12_767 12_767 Cl1 Ag4 Ag6 62.9(2) . . Ag4 Ag4 Ag6 112.37(13) 6_564 . Ag3 Ag4 Ag6 123.86(10) . . Ag5 Ag4 Ag6 63.82(9) . . Ag4 Ag4 Ag6 58.21(10) 15_566 . Ag4 Ag4 Ag6 103.19(12) 12_767 . Ag5 Ag4 Ag6 168.17(12) 6_564 . Ag6 Ag4 Ag6 114.64(7) 12_767 . Ag5 Ag4 Ag6 60.80(8) 12_767 . S3 Ag5 S2 142.6(3) 15_566 . S3 Ag5 Ag4 126.2(2) 15_566 . S2 Ag5 Ag4 89.9(2) . . S3 Ag5 Ag3 84.2(2) 15_566 . S2 Ag5 Ag3 113.3(2) . . Ag4 Ag5 Ag3 57.24(9) . . S3 Ag5 Ag4 73.7(2) 15_566 6_564 S2 Ag5 Ag4 143.6(3) . 6_564 Ag4 Ag5 Ag4 54.20(10) . 6_564 Ag3 Ag5 Ag4 55.59(9) . 6_564 S3 Ag5 Ag4 105.7(2) 15_566 15_566 S2 Ag5 Ag4 102.1(2) . 15_566 Ag4 Ag5 Ag4 56.91(10) . 15_566 Ag3 Ag5 Ag4 102.88(11) . 15_566 Ag4 Ag5 Ag4 55.53(9) 6_564 15_566 S3 Ag5 Ag6 152.1(3) 15_566 . S2 Ag5 Ag6 46.4(2) . . Ag4 Ag5 Ag6 64.59(9) . . Ag3 Ag5 Ag6 118.29(11) . . Ag4 Ag5 Ag6 104.41(11) 6_564 . Ag4 Ag5 Ag6 55.78(8) 15_566 . S3 Ag5 Ag6 46.4(2) 15_566 15_566 S2 Ag5 Ag6 141.8(2) . 15_566 Ag4 Ag5 Ag6 104.39(11) . 15_566 Ag3 Ag5 Ag6 104.14(10) . 15_566 Ag4 Ag5 Ag6 57.26(9) 6_564 15_566 Ag4 Ag5 Ag6 60.68(9) 15_566 15_566 Ag6 Ag5 Ag6 108.47(10) . 15_566 S2 Ag6 S3 173.0(3) . . S2 Ag6 Ag4 110.4(3) . 15_566 S3 Ag6 Ag4 74.2(2) . 15_566 S2 Ag6 Ag5 49.2(2) . . S3 Ag6 Ag5 135.3(3) . . Ag4 Ag6 Ag5 61.26(9) 15_566 . S2 Ag6 Ag4 82.0(3) . . S3 Ag6 Ag4 105.0(2) . . Ag4 Ag6 Ag4 54.62(10) 15_566 . Ag5 Ag6 Ag4 51.58(8) . . S2 Ag6 Ag5 139.0(3) . 12_767 S3 Ag6 Ag5 47.8(2) . 12_767 Ag4 Ag6 Ag5 56.82(9) 15_566 12_767 Ag5 Ag6 Ag5 104.17(13) . 12_767 Ag4 Ag6 Ag5 58.51(8) . 12_767 Ag4 Cl1 Ag2 81.8(2) . 6_564 C44 C43 C48 121(7) . . C44 C43 S2 126(5) . . C48 C43 S2 112(4) . . C43 C44 C45 119(6) . . C43 C44 C49 116(6) . . C45 C44 C49 125(6) . . C46 C45 C44 115(7) . . C46 C45 H45 122.7 . . C44 C45 H45 122.7 . . C45 C46 C47 131(7) . . C45 C46 H46 114.5 . . C47 C46 H46 114.5 . . C46 C47 C48 110(6) . . C46 C47 C50 125(6) . . C48 C47 C50 125(6) . . C47 C48 C43 124(7) . . C47 C48 H48 118.0 . . C43 C48 H48 118.0 . . C44 C49 H49A 109.5 . . C44 C49 H49B 109.5 . . H49A C49 H49B 109.5 . . C44 C49 H49C 109.5 . . H49A C49 H49C 109.5 . . H49B C49 H49C 109.5 . . C47 C50 H50A 109.5 . . C47 C50 H50B 109.5 . . H50A C50 H50B 109.5 . . C47 C50 H50C 109.5 . . H50A C50 H50C 109.5 . . H50B C50 H50C 109.5 . . C44' C43' C48' 132(7) . . C44' C43' S2 116(5) . . C48' C43' S2 112(5) . . C43' C44' C45' 109(6) . . C43' C44' C49' 130(6) . . C45' C44' C49' 121(6) . . C46' C45' C44' 124(7) . . C46' C45' H45' 117.9 . . C44' C45' H45' 117.9 . . C47' C46' C45' 120(7) . . C47' C46' H46' 119.9 . . C45' C46' H46' 119.9 . . C48' C47' C46' 121(7) . . C48' C47' C50' 128(6) . . C46' C47' C50' 111(6) . . C47' C48' C43' 113(7) . . C47' C48' H48' 123.7 . . C43' C48' H48' 123.7 . . C44' C49' H49D 109.5 . . C44' C49' H49E 109.5 . . H49D C49' H49E 109.5 . . C44' C49' H49F 109.5 . . H49D C49' H49F 109.5 . . H49E C49' H49F 109.5 . . C47' C50' H50D 109.5 . . C47' C50' H50E 109.5 . . H50D C50' H50E 109.5 . . C47' C50' H50F 109.5 . . H50D C50' H50F 109.5 . . H50E C50' H50F 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 C2 1.35(5) . C1 C6 1.37(5) . C1 P2 1.83(4) . C2 C3 1.45(6) . C2 H2 0.9300 . C3 C4 1.36(7) . C3 H3 0.9300 . C4 C5 1.30(8) . C4 H4 0.9300 . C5 C6 1.36(6) . C5 H5 0.9300 . C6 H6 0.9300 . C7 C8 1.40(7) . C7 C12 1.45(7) . C7 P2 1.78(4) . C8 C9 1.37(6) . C8 H8 0.9300 . C9 C10 1.43(10) . C9 H9 0.9300 . C10 C11 1.37(10) . C10 H10 0.9300 . C11 C12 1.51(10) . C11 H11 0.9300 . C12 H12 0.9300 . C13 C18 1.36(6) . C13 C14 1.42(5) . C13 P1 1.83(4) . C14 C15 1.35(6) . C14 H14 0.9300 . C15 C16 1.27(6) . C15 H15 0.9300 . C16 C17 1.43(6) . C16 H16 0.9300 . C17 C18 1.36(6) . C17 H17 0.9300 . C18 H18 0.9300 . C19 C20 1.64(5) . C19 P1 1.87(4) . C19 H19A 0.9700 . C19 H19B 0.9700 . C20 P2 1.78(4) . C20 H20A 0.9700 . C20 H20B 0.9700 . C21 C22 1.32(5) . C21 C26 1.43(6) . C21 P1 1.84(4) . C22 C23 1.43(6) . C22 H22 0.9300 . C23 C24 1.37(7) . C23 H23 0.9300 . C24 C25 1.36(6) . C24 H24 0.9300 . C25 C26 1.48(6) . C25 H25 0.9300 . C26 H26 0.9300 . C27 C28 1.41(5) . C27 C32 1.42(5) . C27 S1 1.75(3) . C28 C29 1.40(5) . C28 H28 0.9300 . C29 C30 1.25(5) . C29 C34 1.49(6) . C30 C31 1.40(6) . C30 H30 0.9300 . C31 C32 1.46(5) . C31 H31 0.9300 . C32 C33 1.53(5) . C33 H33A 0.9600 . C33 H33B 0.9600 . C33 H33C 0.9600 . C34 H34A 0.9600 . C34 H34B 0.9600 . C34 H34C 0.9600 . C35 C36 1.36(5) . C35 C40 1.45(6) . C35 S3 1.72(4) . C36 C37 1.40(5) . C36 H36 0.9300 . C37 C38 1.34(6) . C37 C42 1.49(6) . C38 C39 1.38(7) . C38 H38 0.9300 . C39 C40 1.45(7) . C39 H39 0.9300 . C40 C41 1.51(6) . C41 H41A 0.9600 . C41 H41B 0.9600 . C41 H41C 0.9600 . C42 H42A 0.9600 . C42 H42B 0.9600 . C42 H42C 0.9600 . P1 Ag2 2.428(11) . P2 Ag1 2.407(10) . S1 Ag1 2.534(9) . S1 Ag3 2.538(9) . S1 Ag2 2.574(10) . S2 C43' 1.76(8) . S2 C43 1.88(7) . S2 Ag6 2.400(10) . S2 Ag5 2.510(10) . S2 Ag1 2.582(10) 6_564 S3 Ag6 2.414(10) . S3 Ag5 2.470(9) 12_767 S3 Ag2 2.581(10) 12_767 Ag1 S2 2.582(10) 6_564 Ag1 Ag2 3.144(4) . Ag2 S3 2.582(10) 15_566 Ag2 Cl1 2.855(9) 6_564 Ag3 S1 2.538(9) 6_564 Ag3 Ag4 2.835(4) 6_564 Ag3 Ag4 2.835(4) . Ag3 Ag5 3.031(4) 6_564 Ag3 Ag5 3.031(4) . Ag4 Cl1 2.491(8) . Ag4 Ag4 2.704(5) 6_564 Ag4 Ag5 2.880(4) . Ag4 Ag4 2.937(4) 15_566 Ag4 Ag4 2.938(4) 12_767 Ag4 Ag5 3.048(4) 6_564 Ag4 Ag6 3.063(4) 12_767 Ag4 Ag5 3.247(4) 12_767 Ag4 Ag6 3.320(4) . Ag5 S3 2.470(9) 15_566 Ag5 Ag4 3.047(4) 6_564 Ag5 Ag4 3.247(4) 15_566 Ag5 Ag6 3.299(4) . Ag5 Ag6 3.324(4) 15_566 Ag6 Ag4 3.063(4) 15_566 Ag6 Ag5 3.324(4) 12_767 Cl1 Ag2 2.855(9) 6_564 C43 C44 1.40(2) . C43 C48 1.41(2) . C44 C45 1.40(2) . C44 C49 1.52(2) . C45 C46 1.40(2) . C45 H45 0.9300 . C46 C47 1.40(2) . C46 H46 0.9300 . C47 C48 1.40(2) . C47 C50 1.52(2) . C48 H48 0.9300 . C49 H49A 0.9600 . C49 H49B 0.9600 . C49 H49C 0.9600 . C50 H50A 0.9600 . C50 H50B 0.9600 . C50 H50C 0.9600 . C43' C44' 1.40(2) . C43' C48' 1.41(2) . C44' C45' 1.41(2) . C44' C49' 1.52(2) . C45' C46' 1.40(2) . C45' H45' 0.9300 . C46' C47' 1.40(2) . C46' H46' 0.9300 . C47' C48' 1.39(2) . C47' C50' 1.51(2) . C48' H48' 0.9300 . C49' H49D 0.9600 . C49' H49E 0.9600 . C49' H49F 0.9600 . C50' H50D 0.9600 . C50' H50E 0.9600 . C50' H50F 0.9600 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 C6 C1 C2 C3 -3(7) . . P2 C1 C2 C3 174(3) . . C1 C2 C3 C4 0(8) . . C2 C3 C4 C5 -4(10) . . C3 C4 C5 C6 11(11) . . C4 C5 C6 C1 -14(11) . . C2 C1 C6 C5 10(8) . . P2 C1 C6 C5 -167(6) . . C12 C7 C8 C9 9(7) . . P2 C7 C8 C9 -176(4) . . C7 C8 C9 C10 -12(8) . . C8 C9 C10 C11 16(10) . . C9 C10 C11 C12 -16(10) . . C8 C7 C12 C11 -8(6) . . P2 C7 C12 C11 177(3) . . C10 C11 C12 C7 11(8) . . C18 C13 C14 C15 1(8) . . P1 C13 C14 C15 180(4) . . C13 C14 C15 C16 -6(10) . . C14 C15 C16 C17 5(11) . . C15 C16 C17 C18 -1(11) . . C14 C13 C18 C17 2(9) . . P1 C13 C18 C17 -176(5) . . C16 C17 C18 C13 -2(11) . . P1 C19 C20 P2 105(3) . . C26 C21 C22 C23 -9(6) . . P1 C21 C22 C23 177(3) . . C21 C22 C23 C24 7(7) . . C22 C23 C24 C25 -8(8) . . C23 C24 C25 C26 9(7) . . C22 C21 C26 C25 10(6) . . P1 C21 C26 C25 -176(3) . . C24 C25 C26 C21 -9(6) . . C32 C27 C28 C29 6(5) . . S1 C27 C28 C29 -172(3) . . C27 C28 C29 C30 -2(6) . . C27 C28 C29 C34 -179(4) . . C28 C29 C30 C31 -3(7) . . C34 C29 C30 C31 174(4) . . C29 C30 C31 C32 5(6) . . C28 C27 C32 C31 -3(5) . . S1 C27 C32 C31 174(3) . . C28 C27 C32 C33 -178(3) . . S1 C27 C32 C33 -1(5) . . C30 C31 C32 C27 -2(5) . . C30 C31 C32 C33 172(4) . . C40 C35 C36 C37 2(6) . . S3 C35 C36 C37 -178(3) . . C35 C36 C37 C38 1(6) . . C35 C36 C37 C42 173(4) . . C36 C37 C38 C39 -5(7) . . C42 C37 C38 C39 -177(5) . . C37 C38 C39 C40 6(8) . . C36 C35 C40 C39 -2(5) . . S3 C35 C40 C39 178(3) . . C36 C35 C40 C41 -177(4) . . S3 C35 C40 C41 4(6) . . C38 C39 C40 C35 -2(7) . . C38 C39 C40 C41 173(5) . . C18 C13 P1 C21 -33(5) . . C14 C13 P1 C21 149(4) . . C18 C13 P1 C19 74(5) . . C14 C13 P1 C19 -104(4) . . C18 C13 P1 Ag2 -162(4) . . C14 C13 P1 Ag2 20(4) . . C22 C21 P1 C13 107(4) . . C26 C21 P1 C13 -67(3) . . C22 C21 P1 C19 1(4) . . C26 C21 P1 C19 -173(3) . . C22 C21 P1 Ag2 -124(3) . . C26 C21 P1 Ag2 61(3) . . C20 C19 P1 C13 61(3) . . C20 C19 P1 C21 172(3) . . C20 C19 P1 Ag2 -62(3) . . C19 C20 P2 C7 180(3) . . C19 C20 P2 C1 71(3) . . C19 C20 P2 Ag1 -62(2) . . C8 C7 P2 C20 81(4) . . C12 C7 P2 C20 -103(3) . . C8 C7 P2 C1 -170(4) . . C12 C7 P2 C1 6(3) . . C8 C7 P2 Ag1 -41(4) . . C12 C7 P2 Ag1 135(3) . . C2 C1 P2 C20 4(4) . . C6 C1 P2 C20 -179(3) . . C2 C1 P2 C7 -97(4) . . C6 C1 P2 C7 80(4) . . C2 C1 P2 Ag1 137(3) . . C6 C1 P2 Ag1 -46(4) . . C28 C27 S1 Ag1 29(3) . . C32 C27 S1 Ag1 -148(3) . . C28 C27 S1 Ag3 -156(2) . . C32 C27 S1 Ag3 27(4) . . C28 C27 S1 Ag2 107(3) . . C32 C27 S1 Ag2 -70(3) . . C36 C35 S3 Ag6 -31(4) . . C40 C35 S3 Ag6 149(3) . . C36 C35 S3 Ag5 -125(3) . 12_767 C40 C35 S3 Ag5 55(4) . 12_767 C36 C35 S3 Ag2 78(4) . 12_767 C40 C35 S3 Ag2 -102(3) . 12_767 Ag6 S2 C43 C44 102(4) . . Ag5 S2 C43 C44 7(5) . . Ag1 S2 C43 C44 -136(3) 6_564 . Ag6 S2 C43 C48 -86(3) . . Ag5 S2 C43 C48 179(2) . . Ag1 S2 C43 C48 35(3) 6_564 . C48 C43 C44 C45 -2(3) . . S2 C43 C44 C45 169(5) . . C48 C43 C44 C49 178(3) . . S2 C43 C44 C49 -11(5) . . C43 C44 C45 C46 0(2) . . C49 C44 C45 C46 -180(3) . . C44 C45 C46 C47 0(6) . . C45 C46 C47 C48 2(8) . . C45 C46 C47 C50 179(5) . . C46 C47 C48 C43 -4(7) . . C50 C47 C48 C43 179(4) . . C44 C43 C48 C47 4(6) . . S2 C43 C48 C47 -168(5) . . Ag6 S2 C43' C44' -86(3) . . Ag5 S2 C43' C44' -178(2) . . Ag1 S2 C43' C44' 48(4) 6_564 . Ag6 S2 C43' C48' 96(3) . . Ag5 S2 C43' C48' 4(4) . . Ag1 S2 C43' C48' -131(3) 6_564 . C48' C43' C44' C45' 3(3) . . S2 C43' C44' C45' -175(5) . . C48' C43' C44' C49' -177(4) . . S2 C43' C44' C49' 5(5) . . C43' C44' C45' C46' 2(3) . . C49' C44' C45' C46' -179(3) . . C44' C45' C46' C47' -5(6) . . C45' C46' C47' C48' 4(7) . . C45' C46' C47' C50' -180(4) . . C46' C47' C48' C43' 0(6) . . C50' C47' C48' C43' -176(4) . . C44' C43' C48' C47' -3(5) . . S2 C43' C48' C47' 175(5) . .