#------------------------------------------------------------------------------ #$Date: 2024-05-21 01:38:30 +0300 (Tue, 21 May 2024) $ #$Revision: 291962 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/86/7248662.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_7248662 loop_ _publ_author_name 'Ward, Jas S.' _publ_section_title ; The Atypical Solubility of Silver(I) Pentafluorobenzoate and its Use as a Catch-and-Release Agent ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE00441H _journal_year 2024 _chemical_formula_moiety 'C41 H36 Ag3 F15 O8' _chemical_formula_sum 'C41 H36 Ag3 F15 O8' _chemical_formula_weight 1265.31 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-11-10 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2023-11-24 deposited with the CCDC. 2024-05-20 downloaded from the CCDC. ; _cell_angle_alpha 85.3721(16) _cell_angle_beta 70.664(2) _cell_angle_gamma 86.9586(16) _cell_formula_units_Z 2 _cell_length_a 12.4062(3) _cell_length_b 13.45738(19) _cell_length_c 13.9666(3) _cell_measurement_reflns_used 39866 _cell_measurement_temperature 120.00(10) _cell_measurement_theta_max 76.3220 _cell_measurement_theta_min 3.2890 _cell_volume 2192.23(8) _computing_cell_refinement 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)' _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_environment N~2~ _diffrn_ambient_temperature 120.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 100' _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.997 _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 -27.00 26.00 0.50 0.05 -- -51.89 38.00 60.00 106 2 \w -54.00 -13.00 0.50 0.05 -- -87.61 57.00 0.00 82 3 \w -54.00 -13.00 0.50 0.05 -- -87.61 57.00 -30.00 82 4 \w -54.00 -13.00 0.50 0.05 -- -87.61 57.00 -90.00 82 5 \w -4.00 25.00 0.50 0.05 -- -51.89 19.00 -30.00 58 6 \w -4.00 25.00 0.50 0.05 -- -51.89 19.00 120.00 58 7 \w 36.00 127.00 0.50 0.05 -- 52.14-158.00 160.00 182 8 \w 36.00 134.00 0.50 0.05 -- 102.08-158.00 160.00 196 9 \w 36.00 78.00 0.50 0.05 -- 102.08-125.00 90.00 84 10 \w 32.00 79.00 0.50 0.05 -- 102.08-125.00 120.00 94 11 \w 33.00 109.00 0.50 0.05 -- 102.08-119.00 -45.00 152 12 \w 35.00 106.00 0.50 0.05 -- 102.08 -99.00 0.00 142 13 \w 32.00 107.00 0.50 0.05 -- 102.08-125.00 -60.00 150 14 \w 32.00 111.00 0.50 0.05 -- 102.08-125.00 -90.00 158 15 \w 47.00 89.00 0.50 0.05 -- 102.08-125.00-120.00 84 16 \w 52.00 103.00 0.50 0.05 -- 102.08 -99.00-180.00 102 17 \w 55.00 104.00 0.50 0.05 -- 102.08 -99.00 -60.00 98 18 \w 15.00 100.00 0.50 0.05 -- 52.14-119.00 -45.00 170 19 \w 74.00 100.00 0.50 0.05 -- 102.08 -99.00 30.00 52 20 \w 65.00 106.00 0.50 0.05 -- 102.08 -99.00 60.00 82 21 \w 37.00 101.00 0.50 0.05 -- 102.08 -99.00 120.00 128 22 \w 50.00 106.00 0.50 0.05 -- 102.08 -99.00 150.00 112 23 \w 74.00 105.00 0.50 0.05 -- 102.08 -99.00 -30.00 62 24 \w 28.00 79.00 0.50 0.05 -- 102.08 -57.00 0.00 102 25 \w 25.00 52.00 0.50 0.05 -- 102.08 -38.00 -60.00 54 26 \w 28.00 79.00 0.50 0.05 -- 102.08 -57.00 -90.00 102 27 \w 43.00 78.00 0.50 0.05 -- 102.08 -57.00-150.00 70 28 \w 25.00 52.00 0.50 0.05 -- 102.08 -38.00-180.00 54 29 \w 25.00 50.00 0.50 0.05 -- 102.08 -38.00 -30.00 50 30 \w 28.00 79.00 0.50 0.05 -- 102.08 -57.00 -30.00 102 31 \w 28.00 79.00 0.50 0.05 -- 102.08 -57.00 150.00 102 32 \w 25.00 51.00 0.50 0.05 -- 102.08 -38.00 90.00 52 33 \w 64.00 100.00 0.50 0.05 -- 102.08 19.00 0.00 72 34 \w 94.00 120.00 0.50 0.05 -- 102.08 38.00 -30.00 52 35 \w 130.00 157.00 0.50 0.05 -- 102.08 38.00 -30.00 54 36 \w 88.00 171.00 0.50 0.05 -- 102.08 38.00-180.00 166 37 \w 46.00 137.00 0.50 0.05 -- 70.00 77.00 2.60 182 38 \w 132.00 158.00 0.50 0.05 -- 102.08 19.00 0.00 52 39 \w 63.00 176.00 0.50 0.05 -- 102.08 19.00 120.00 226 40 \w 84.00 172.00 0.50 0.05 -- 102.08 119.00 39.00 176 41 \w 58.00 160.00 0.50 0.05 -- 102.08 158.00-165.00 204 42 \w 82.00 123.00 0.50 0.05 -- 102.08 125.00-180.00 82 43 \w 136.00 162.00 0.50 0.05 -- 102.08 125.00-180.00 52 44 \w 58.00 119.00 0.50 0.05 -- 52.14 158.00-165.00 122 45 \w -127.00 -30.00 0.50 0.05 -- -51.89 158.00-165.00 194 46 \w -109.00 -18.00 0.50 0.05 -- -87.61 119.00 39.00 182 47 \w -100.00 -9.00 0.50 0.05 -- -51.89 119.00 39.00 182 48 \w -134.00 -30.00 0.50 0.05 -- -87.61 158.00-165.00 208 49 \w -119.00 -27.00 0.50 0.05 -- -51.89 -77.00-180.00 184 50 \w -157.00 -78.00 0.50 0.05 -- -87.61-119.00 -45.00 158 51 \w -158.00 -74.00 0.50 0.05 -- -87.61-125.00 0.00 168 52 \w -118.00 -51.00 0.50 0.05 -- -51.89-158.00 160.00 134 53 \w -154.00 -51.00 0.50 0.05 -- -87.61-158.00 160.00 206 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, HyPix-Arc 100' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0017696000 _diffrn_orient_matrix_UB_12 0.1138334000 _diffrn_orient_matrix_UB_13 -0.0236346000 _diffrn_orient_matrix_UB_21 0.1315676000 _diffrn_orient_matrix_UB_22 -0.0052349000 _diffrn_orient_matrix_UB_23 -0.0416964000 _diffrn_orient_matrix_UB_31 -0.0043326000 _diffrn_orient_matrix_UB_32 -0.0146895000 _diffrn_orient_matrix_UB_33 -0.1069078000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0292 _diffrn_reflns_av_unetI/netI 0.0182 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 53860 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.484 _diffrn_reflns_theta_min 3.296 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'PhotonJet R (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 11.697 _exptl_absorpt_correction_T_max 0.637 _exptl_absorpt_correction_T_min 0.197 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.917 _exptl_crystal_description block _exptl_crystal_F_000 1244 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: eucalyptol/pentane' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.156 _exptl_crystal_size_min 0.064 _refine_diff_density_max 2.537 _refine_diff_density_min -0.703 _refine_diff_density_rms 0.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 925 _refine_ls_number_reflns 8953 _refine_ls_number_restraints 705 _refine_ls_restrained_S_all 1.076 _refine_ls_R_factor_all 0.0319 _refine_ls_R_factor_gt 0.0306 _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^)+(0.0413P)^2^+4.4489P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0793 _refine_ls_wR_factor_ref 0.0802 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8507 _reflns_number_total 8953 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ce00441h2.cif _cod_data_source_block 1_Eucalyptol _cod_original_cell_volume 2192.24(8) _cod_database_code 7248662 _shelxl_version_number 2014/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.521 _shelx_estimated_absorpt_t_min 0.227 _diffrn_oxdiff_digest_frames ; 014ed71eaef849cada2d1add62f1e8972906260d1c0 ; _diffrn_oxdiff_digest_hkl ; 01c28c81c0349c479c005333a233c31e6577cd ; _reflns_odcompleteness_completeness 99.74 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All C(H,H,H,H,H,H) groups 2. Rigid body (RIGU) restrains F100, F101, F102, F103, F104, C94, C95, C96, C97, C98, C99 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F40, F41, F42, F43, F44, C34, C35, C36, C37, C38, C39 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O201, C203, C209, C212, C214, C215, C216, C217, C218, C220, C221 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 O201, C202, C203, C204, C205, C206, C207, C208, C209, C210, C211 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 F120, F121, F122, F123, F124, C114, C115, C116, C117, C118, C119 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F20, F21, F22, F23, F24, C14, C15, C16, C17, C18, C19 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 F60, F61, F62, F63, F64, C52, C54, C55, C56, C57, C58, C59 with sigma for 1-2 distances of 0.0025 and sigma for 1-3 distances of 0.0025 3. Others Sof(C202)=Sof(H20A)=Sof(C204)=Sof(H20B)=Sof(H20C)=Sof(C205)=Sof(H20D)= Sof(H20E)=Sof(C206)=Sof(C207)=Sof(H20F)=Sof(H20G)=Sof(C208)=Sof(H20H)= Sof(H20I)=Sof(H20M)=Sof(H20N)=Sof(H20O)=Sof(C210)=Sof(H21A)=Sof(H21B)= Sof(H21C)=Sof(C211)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1) Sof(H203)=Sof(H20J)=Sof(H20K)=Sof(H20L)=Sof(C212)=Sof(C214)=Sof(H21G)= Sof(H21H)=Sof(C215)=Sof(H21I)=Sof(H21J)=Sof(C216)=Sof(C217)=Sof(H21K)= Sof(H21L)=Sof(C218)=Sof(H21M)=Sof(H21N)=Sof(C220)=Sof(H22A)=Sof(H22B)= Sof(H22C)=Sof(C221)=Sof(H22D)=Sof(H22E)=Sof(H22F)=FVAR(1) Sof(F40)=Sof(F41)=Sof(F42)=Sof(F43)=Sof(F44)=Sof(C36)=Sof(C35)=Sof(C34)= Sof(C39)=Sof(C38)=Sof(C37)=1-FVAR(2) Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(C14)=Sof(C15)=Sof(C16)= Sof(C17)=Sof(C18)=Sof(C19)=FVAR(2) Sof(F80)=Sof(F81)=Sof(F82)=Sof(F83)=Sof(F84)=Sof(C79)=Sof(C74)=Sof(C75)= Sof(C76)=Sof(C77)=Sof(C78)=1-FVAR(3) Sof(F60)=Sof(F61)=Sof(F62)=Sof(F63)=Sof(F64)=Sof(C59)=Sof(C54)=Sof(C55)= Sof(C56)=Sof(C57)=Sof(C58)=FVAR(3) Sof(F120)=Sof(F121)=Sof(F122)=Sof(F123)=Sof(F124)=Sof(C119)=Sof(C118)= Sof(C117)=Sof(C116)=Sof(C115)=Sof(C114)=1-FVAR(4) Sof(F100)=Sof(F101)=Sof(F102)=Sof(F103)=Sof(F104)=Sof(C99)=Sof(C98)=Sof(C97)= Sof(C96)=Sof(C95)=Sof(C94)=FVAR(4) 4.a Ternary CH refined with riding coordinates: C203(H203), C203(H20A), C233(H233) 4.b Secondary CH2 refined with riding coordinates: C204(H20B,H20C), C205(H20D,H20E), C207(H20F,H20G), C208(H20H,H20I), C214(H21G, H21H), C215(H21I,H21J), C217(H21K,H21L), C218(H21M,H21N), C234(H23A,H23B), C235(H23C,H23D), C237(H23E,H23F), C238(H23G,H23H) 4.c Fitted hexagon refined as free rotating group: C36(C35,C34,C39,C38,C37), C59(C54,C55,C56,C57,C58), C79(C74,C75,C76,C77,C78), C99(C98,C97,C96,C95,C94), C119(C118,C117,C116,C115,C114) 4.d Idealised Me refined as rotating group: C209(H20J,H20K,H20L), C209(H20M,H20N,H20O), C210(H21A,H21B,H21C), C211(H21D, H21E,H21F), C220(H22A,H22B,H22C), C221(H22D,H22E,H22F), C239(H23I,H23J,H23K), C240(H24A,H24B,H24C), C241(H24D,H24E,H24F) ; _shelx_res_file ; TITL ohd493_2_numabs_a.res in P-1 REM Old TITL OHD493_2_numabs in P-1 REM SHELXT solution in P-1 REM R1 0.126, Rweak 0.008, Alpha 0.107, Orientation as input REM Formula found by SHELXT: C57 O F42 Ag3 CELL 1.54184 12.406233 13.457383 13.96659 85.3721 70.6645 86.9586 ZERR 2 0.000273 0.000191 0.000301 0.0016 0.002 0.0016 LATT 1 SFAC C H Ag F O UNIT 82 72 6 30 16 RIGU F100 > F104 C94 C95 C96 C97 C98 C99 RIGU F40 > F44 C34 C35 C36 C37 C38 C39 RIGU 0.002 0.002 O201 C203 C209 C212 > C221 RIGU 0.002 0.002 O201 C202 > C211 RIGU 0 0.002 O231 C232 > C241 RIGU F120 > F124 C114 C115 C116 C117 C118 C119 RIGU F20 > F24 C14 C15 C16 C17 C18 C19 RIGU 0.0025 0.0025 F60 > F64 C52 C54 > C58 C59 RIGU 0 0.0035 F80 > F84 C74 > C78 C79 L.S. 10 PLAN 20 SIZE 0.064 0.156 0.18 TEMP -153.15 FREE O13 Ag1 list 4 fmap 2 53 acta SHEL 50 0.8 REM REM REM WGHT 0.041300 4.448900 FVAR 0.33909 0.61609 0.55509 0.30527 0.55778 AG1 3 0.400217 0.994754 0.469645 11.00000 0.02737 0.02573 = 0.02488 -0.00590 -0.00372 0.00292 AG2 3 0.432339 0.760640 0.340476 11.00000 0.03067 0.02431 = 0.02884 -0.00510 -0.00583 0.00159 AG3 3 0.402108 0.603506 0.496852 11.00000 0.02752 0.02668 = 0.03687 0.00144 -0.00356 0.00594 PART 1 F20 4 0.635628 1.007971 0.131280 31.00000 0.04300 0.05341 = 0.03703 -0.01178 -0.00385 0.01143 F21 4 0.761172 0.940022 -0.047584 31.00000 0.06934 0.08510 = 0.02946 -0.01640 -0.00312 -0.00847 F22 4 0.909361 0.783167 -0.054221 31.00000 0.06377 0.06106 = 0.05203 -0.03463 0.02910 -0.01810 F23 4 0.937820 0.699603 0.121915 31.00000 0.04350 0.04370 = 0.07658 -0.01644 0.01771 0.00807 F24 4 0.812924 0.770157 0.301473 31.00000 0.04174 0.04151 = 0.05286 -0.00592 -0.00192 0.00547 PART 0 PART 2 F40 4 0.606289 1.025656 0.132500 -31.00000 0.06428 0.03629 = 0.03591 -0.00407 0.00860 0.01830 F41 4 0.729146 0.968559 -0.054743 -31.00000 0.09926 0.05504 = 0.03236 -0.00267 -0.00010 0.00866 F42 4 0.879457 0.811306 -0.075798 -31.00000 0.04876 0.06445 = 0.03969 -0.02886 0.01439 -0.01186 F43 4 0.915962 0.716504 0.090692 -31.00000 0.03726 0.05807 = 0.05874 -0.03042 -0.00237 0.01995 F44 4 0.799651 0.776073 0.276264 -31.00000 0.04409 0.05554 = 0.04294 -0.01734 -0.00742 0.01397 F60 4 0.083303 0.909852 0.548006 41.00000 0.05093 0.05639 = 0.04645 -0.00324 -0.01615 0.02242 F61 4 -0.038310 1.027040 0.700129 41.00000 0.05636 0.06218 = 0.07469 -0.00576 -0.00493 0.03720 F62 4 0.004554 1.011130 0.889181 41.00000 0.03968 0.04448 = 0.04410 -0.00774 0.01109 0.00284 F63 4 0.151782 0.870656 0.917590 41.00000 0.06289 0.06448 = 0.04436 -0.00747 -0.01160 0.01248 F64 4 0.276990 0.761447 0.765658 41.00000 0.04448 0.05298 = 0.04598 0.00200 -0.00695 0.01412 PART 0 PART 1 F80 4 0.115255 0.944982 0.526298 -41.00000 0.04913 0.05960 = 0.06922 0.00544 -0.01042 0.02370 F81 4 -0.004469 1.067919 0.663510 -41.00000 0.05189 0.05039 = 0.14278 -0.01651 0.01026 0.02538 F82 4 -0.014599 1.035887 0.858632 -41.00000 0.04698 0.08437 = 0.09031 -0.05924 0.01697 -0.00008 F83 4 0.104586 0.881493 0.915474 -41.00000 0.06157 0.11506 = 0.04376 -0.03750 0.00770 -0.01684 F84 4 0.222166 0.751247 0.780677 -41.00000 0.04428 0.07361 = 0.03415 -0.00112 -0.00304 -0.00196 PART 0 PART 2 F100 4 0.700648 0.507728 0.127926 51.00000 0.04420 0.08988 = 0.04564 -0.03328 -0.02251 0.01442 F101 4 0.905957 0.415493 0.049841 51.00000 0.04845 0.10455 = 0.06295 -0.06269 -0.00818 0.01473 F102 4 1.052958 0.393765 0.158341 51.00000 0.03297 0.06631 = 0.08981 -0.03537 -0.00924 0.01993 F103 4 0.993259 0.467373 0.345894 51.00000 0.03313 0.05599 = 0.06319 -0.00915 -0.02306 0.00571 F104 4 0.786889 0.559994 0.423946 51.00000 0.04065 0.03800 = 0.03261 -0.01019 -0.01001 0.00761 PART 0 PART 1 F120 4 0.698244 0.536491 0.108126 -51.00000 0.03811 0.08474 = 0.04897 -0.02517 -0.01214 0.00739 F121 4 0.903909 0.451386 0.014942 -51.00000 0.04557 0.09236 = 0.05978 -0.04602 -0.00123 0.00082 F122 4 1.054726 0.412215 0.120471 -51.00000 0.02782 0.05857 = 0.08801 -0.03132 -0.00010 0.01229 F123 4 0.996220 0.455058 0.316259 -51.00000 0.03328 0.05146 = 0.07038 -0.00723 -0.02302 0.00694 F124 4 0.792113 0.537476 0.410053 -51.00000 0.03215 0.02742 = 0.03858 -0.00781 -0.00814 0.00334 PART 0 O11 5 0.530196 0.917003 0.340874 11.00000 0.03826 0.02814 = 0.03601 -0.01175 0.00728 -0.00310 O13 5 0.685414 0.967163 0.369825 11.00000 0.04177 0.04460 = 0.03714 -0.01876 0.01026 -0.01157 O51 5 0.312108 0.825203 0.487192 11.00000 0.03047 0.02534 = 0.03195 -0.00455 0.00005 0.00062 O53 5 0.255769 0.686381 0.587248 11.00000 0.03682 0.02657 = 0.04199 -0.00127 0.00184 0.00146 O91 5 0.599942 0.667010 0.279656 11.00000 0.03304 0.03433 = 0.03668 0.00165 0.00032 0.00798 O93 5 0.559628 0.540048 0.397166 11.00000 0.02998 0.03482 = 0.04015 0.00631 0.00219 0.00830 O201 5 0.351759 1.131460 0.367563 11.00000 0.08072 0.03883 = 0.06108 0.00275 -0.04730 0.00004 O231 5 0.339103 0.726995 0.224125 11.00000 0.04806 0.03904 = 0.04101 -0.00398 -0.02036 -0.00677 C12 1 0.635094 0.929234 0.319376 11.00000 0.03988 0.02378 = 0.03274 -0.00835 0.01041 -0.00822 PART 1 C14 1 0.719487 0.889067 0.221998 31.00000 0.03087 0.03068 = 0.03290 -0.01325 0.00159 -0.00713 C15 1 0.709693 0.930999 0.131265 31.00000 0.03150 0.03704 = 0.03594 -0.01529 0.00235 0.00108 C16 1 0.774822 0.896731 0.037543 31.00000 0.04120 0.04781 = 0.03046 -0.01725 0.00499 -0.01114 C17 1 0.848942 0.817552 0.038004 31.00000 0.03613 0.03976 = 0.04366 -0.01785 0.01364 -0.01295 C18 1 0.863476 0.775076 0.125176 31.00000 0.03389 0.03388 = 0.05468 -0.01521 0.01091 -0.00868 C19 1 0.800242 0.813788 0.216541 31.00000 0.02515 0.03484 = 0.05063 -0.01274 0.00579 -0.00631 PART 0 PART 2 AFIX 66 C36 1 0.744200 0.921151 0.027598 -31.00000 0.04522 0.03608 = 0.03046 -0.00922 0.01009 -0.00334 C35 1 0.682479 0.950752 0.124089 -31.00000 0.03535 0.02775 = 0.02635 -0.00835 0.00816 -0.00177 C34 1 0.699641 0.901182 0.209324 -31.00000 0.02259 0.02624 = 0.02924 -0.01109 0.00858 -0.00452 C39 1 0.778523 0.822012 0.198068 -31.00000 0.02406 0.03747 = 0.03361 -0.01540 0.00171 -0.00187 C38 1 0.840245 0.792410 0.101578 -31.00000 0.02805 0.03786 = 0.03844 -0.01722 0.00499 0.00057 C37 1 0.823084 0.841979 0.016343 -31.00000 0.03154 0.03408 = 0.03015 -0.01402 0.01097 -0.00985 AFIX 0 PART 0 C52 1 0.254531 0.778466 0.567080 11.00000 0.02097 0.02971 = 0.03620 -0.00616 -0.00289 0.00034 PART 2 AFIX 66 C59 1 0.201442 0.821362 0.748522 41.00000 0.03486 0.03898 = 0.04053 -0.00163 -0.00352 0.00462 C54 1 0.185413 0.835622 0.654419 41.00000 0.01228 0.01876 = 0.03661 0.00158 0.00468 -0.00140 C55 1 0.107220 0.907830 0.639325 41.00000 0.02818 0.04146 = 0.03327 -0.00059 0.00089 0.01567 C56 1 0.045055 0.965777 0.718333 41.00000 0.04040 0.04253 = 0.03857 -0.00405 0.00520 0.02305 C57 1 0.061084 0.951519 0.812437 41.00000 0.02646 0.02964 = 0.03591 0.00378 0.01111 -0.00381 C58 1 0.139277 0.879312 0.827532 41.00000 0.03137 0.03394 = 0.04242 -0.00033 -0.00037 -0.00200 AFIX 66 PART 0 PART 1 C79 1 0.168511 0.828272 0.748525 -41.00000 0.02440 0.04027 = 0.04128 -0.01119 0.00484 -0.00356 C74 1 0.171291 0.842748 0.648072 -41.00000 0.02540 0.03893 = 0.03632 -0.01183 0.00104 -0.00137 C75 1 0.111767 0.923240 0.618631 -41.00000 0.02951 0.04747 = 0.06930 -0.01816 -0.00028 0.00823 C76 1 0.049462 0.989257 0.689644 -41.00000 0.03324 0.05331 = 0.07492 -0.01980 0.00432 0.00805 C77 1 0.046682 0.974782 0.790098 -41.00000 0.03060 0.04962 = 0.07837 -0.03856 0.01162 -0.00377 C78 1 0.106205 0.894290 0.819539 -41.00000 0.03377 0.06452 = 0.03693 -0.02382 0.00945 -0.01281 AFIX 0 PART 0 C92 1 0.622747 0.587239 0.319111 11.00000 0.02463 0.02901 = 0.03245 -0.00640 -0.00453 0.00280 PART 2 AFIX 66 C99 1 0.816243 0.527701 0.332492 51.00000 0.03046 0.02413 = 0.03936 -0.00848 -0.01008 -0.00057 C98 1 0.922082 0.479905 0.292594 51.00000 0.02959 0.02900 = 0.04424 -0.01149 -0.01269 -0.00105 C97 1 0.953410 0.442993 0.196747 51.00000 0.02393 0.03969 = 0.04895 -0.01920 -0.00860 0.00426 C96 1 0.878899 0.453878 0.140798 51.00000 0.03154 0.04721 = 0.04288 -0.03052 -0.00722 0.01025 C95 1 0.773059 0.501674 0.180695 51.00000 0.02396 0.04651 = 0.03649 -0.01847 -0.01135 0.00335 C94 1 0.741730 0.538587 0.276542 51.00000 0.02958 0.02500 = 0.02631 -0.00809 -0.00064 0.00027 AFIX 66 PART 0 PART 1 C119 1 0.815522 0.516340 0.313467 -51.00000 0.02245 0.01291 = 0.03515 -0.00979 -0.00357 -0.00243 C118 1 0.922006 0.473490 0.264246 -51.00000 0.02296 0.02834 = 0.05377 -0.01545 -0.01317 0.00380 C117 1 0.951316 0.452404 0.162825 -51.00000 0.02904 0.04096 = 0.05523 -0.02321 -0.00539 0.00654 C116 1 0.874141 0.474169 0.110623 -51.00000 0.03105 0.05939 = 0.05290 -0.02567 -0.00536 0.00036 C115 1 0.767656 0.517019 0.159843 -51.00000 0.03569 0.05505 = 0.04741 -0.02129 -0.00453 0.00380 C114 1 0.738345 0.538105 0.261264 -51.00000 0.01804 0.02689 = 0.04910 -0.00909 -0.00971 0.00126 AFIX 0 PART 0 PART 2 C202 1 0.313007 1.224073 0.412671 -21.00000 0.09571 0.04498 = 0.07277 -0.00619 -0.04040 0.00535 PART 0 C203 1 0.313915 1.300953 0.326035 11.00000 0.09138 0.05760 = 0.09443 0.00737 -0.04662 0.00649 PART 1 AFIX 13 H203 2 0.329114 1.371797 0.332980 21.00000 -1.20000 AFIX 13 PART 0 PART 2 H20A 2 0.309965 1.372706 0.341098 -21.00000 -1.20000 AFIX 0 C204 1 0.426739 1.264053 0.227559 -21.00000 0.08769 0.07655 = 0.07983 0.01008 -0.03166 0.00078 AFIX 23 H20B 2 0.434991 1.311468 0.167731 -21.00000 -1.20000 H20C 2 0.497235 1.265690 0.245754 -21.00000 -1.20000 AFIX 0 C205 1 0.414988 1.169888 0.202309 -21.00000 0.08275 0.07211 = 0.07069 0.01358 -0.02728 0.00814 AFIX 23 H20D 2 0.486835 1.130766 0.194846 -21.00000 -1.20000 H20E 2 0.401886 1.174196 0.135904 -21.00000 -1.20000 AFIX 0 C206 1 0.313201 1.114096 0.284341 -21.00000 0.06522 0.04871 = 0.04434 -0.00385 -0.02859 0.01344 C207 1 0.202296 1.163956 0.285235 -21.00000 0.07270 0.06570 = 0.07184 -0.00346 -0.04046 0.02000 AFIX 23 H20F 2 0.187110 1.153120 0.221647 -21.00000 -1.20000 H20G 2 0.138862 1.135953 0.343406 -21.00000 -1.20000 AFIX 0 C208 1 0.210193 1.262012 0.293457 -21.00000 0.07524 0.06708 = 0.05622 -0.00239 -0.02532 0.01278 AFIX 23 H20H 2 0.137669 1.284652 0.343532 -21.00000 -1.20000 H20I 2 0.214718 1.296681 0.227026 -21.00000 -1.20000 AFIX 0 PART 0 C209 1 0.395193 1.246213 0.463813 11.00000 0.11259 0.05833 = 0.09527 -0.01531 -0.05448 0.00023 PART 1 AFIX 137 H20J 2 0.315429 1.248717 0.508454 21.00000 -1.50000 H20K 2 0.431833 1.308379 0.465896 21.00000 -1.50000 H20L 2 0.435687 1.189787 0.486914 21.00000 -1.50000 AFIX 137 PART 0 PART 2 H20M 2 0.382636 1.201805 0.525443 -21.00000 -1.50000 H20N 2 0.384075 1.315691 0.482150 -21.00000 -1.50000 H20O 2 0.473325 1.235812 0.417734 -21.00000 -1.50000 AFIX 0 C210 1 0.199327 1.227563 0.502468 -21.00000 0.10188 0.05490 = 0.08207 -0.01296 -0.03367 0.00174 AFIX 137 H21A 2 0.142260 1.189053 0.488062 -21.00000 -1.50000 H21B 2 0.171841 1.296942 0.511397 -21.00000 -1.50000 H21C 2 0.211897 1.198905 0.564805 -21.00000 -1.50000 AFIX 0 C211 1 0.318383 1.003668 0.272284 -21.00000 0.07195 0.04772 = 0.04284 -0.00238 -0.03855 0.01335 AFIX 137 H21D 2 0.394654 0.976733 0.268075 -21.00000 -1.50000 H21E 2 0.302744 0.991476 0.209965 -21.00000 -1.50000 H21F 2 0.261127 0.970871 0.330961 -21.00000 -1.50000 AFIX 0 PART 0 PART 1 C212 1 0.399223 1.233580 0.356834 21.00000 0.04913 0.02690 = 0.05771 -0.00407 -0.02315 -0.00464 C214 1 0.345330 1.282731 0.208770 21.00000 0.13186 0.08148 = 0.09220 0.01202 -0.05793 -0.00949 AFIX 23 H21G 2 0.291032 1.321181 0.180718 21.00000 -1.20000 H21H 2 0.423129 1.306611 0.171286 21.00000 -1.20000 AFIX 0 C215 1 0.340793 1.181281 0.195307 21.00000 0.13390 0.08777 = 0.08493 0.01049 -0.06888 -0.01940 AFIX 23 H21I 2 0.418810 1.153792 0.162330 21.00000 -1.20000 H21J 2 0.294555 1.172287 0.151047 21.00000 -1.20000 AFIX 0 C216 1 0.283083 1.122618 0.306889 21.00000 0.10436 0.06594 = 0.09444 0.00791 -0.07142 -0.01571 C217 1 0.181024 1.165791 0.367637 21.00000 0.10989 0.08315 = 0.12614 -0.00904 -0.06300 -0.01111 AFIX 23 H21K 2 0.158153 1.132711 0.437048 21.00000 -1.20000 H21L 2 0.119447 1.157732 0.338643 21.00000 -1.20000 AFIX 0 C218 1 0.200985 1.284497 0.372052 21.00000 0.08504 0.08868 = 0.13837 -0.01959 -0.05342 0.00572 AFIX 23 H21M 2 0.155471 1.325605 0.336472 21.00000 -1.20000 H21N 2 0.176722 1.302574 0.443580 21.00000 -1.20000 AFIX 0 C220 1 0.520215 1.237744 0.318059 21.00000 0.06747 0.06346 = 0.14047 -0.02880 -0.03214 -0.00919 AFIX 137 H22A 2 0.552973 1.198373 0.364382 21.00000 -1.50000 H22B 2 0.542999 1.307199 0.312115 21.00000 -1.50000 H22C 2 0.548197 1.210533 0.250914 21.00000 -1.50000 AFIX 0 C221 1 0.269165 1.019179 0.296416 21.00000 0.11667 0.07149 = 0.08639 0.00658 -0.07137 -0.02689 AFIX 137 H22D 2 0.343660 0.988377 0.260994 21.00000 -1.50000 H22E 2 0.217562 1.013531 0.257167 21.00000 -1.50000 H22F 2 0.236778 0.985069 0.363943 21.00000 -1.50000 AFIX 0 PART 0 C232 1 0.235158 0.669973 0.256456 11.00000 0.04021 0.04019 = 0.06541 -0.00218 -0.02877 -0.00343 C233 1 0.218956 0.630434 0.163413 11.00000 0.10297 0.06796 = 0.07470 0.01570 -0.05456 -0.03619 AFIX 13 H233 2 0.147569 0.591390 0.183650 11.00000 -1.20000 AFIX 0 C234 1 0.212334 0.719559 0.088058 11.00000 0.12185 0.11814 = 0.11380 0.04254 -0.08592 -0.04444 AFIX 23 H23A 2 0.203705 0.695076 0.026093 11.00000 -1.20000 H23B 2 0.145442 0.763414 0.119786 11.00000 -1.20000 AFIX 0 C235 1 0.321280 0.777167 0.060527 11.00000 0.11676 0.06872 = 0.07459 0.01992 -0.05561 -0.03018 AFIX 23 H23C 2 0.360562 0.778119 -0.013853 11.00000 -1.20000 H23D 2 0.302041 0.846964 0.078969 11.00000 -1.20000 AFIX 0 C236 1 0.400030 0.731516 0.114456 11.00000 0.07799 0.06329 = 0.03527 -0.00103 -0.02621 -0.01683 C237 1 0.430716 0.624598 0.085667 11.00000 0.11121 0.08751 = 0.05307 -0.01771 -0.02189 0.00001 AFIX 23 H23E 2 0.479398 0.592894 0.123833 11.00000 -1.20000 H23F 2 0.473808 0.623630 0.012069 11.00000 -1.20000 AFIX 0 C238 1 0.319531 0.566825 0.111410 11.00000 0.16036 0.06790 = 0.06951 -0.01605 -0.03553 -0.03003 AFIX 23 H23G 2 0.311577 0.545082 0.048088 11.00000 -1.20000 H23H 2 0.323019 0.506574 0.156019 11.00000 -1.20000 AFIX 0 C239 1 0.139670 0.740283 0.312461 11.00000 0.05338 0.09603 = 0.14993 -0.01804 -0.01941 0.00830 AFIX 137 H23I 2 0.152372 0.758315 0.374405 11.00000 -1.50000 H23J 2 0.066340 0.707334 0.330634 11.00000 -1.50000 H23K 2 0.138558 0.800660 0.268556 11.00000 -1.50000 AFIX 0 C240 1 0.247712 0.587985 0.333040 11.00000 0.05467 0.06900 = 0.06316 0.01358 -0.02732 -0.02378 AFIX 137 H24A 2 0.320025 0.550959 0.304354 11.00000 -1.50000 H24B 2 0.184026 0.542520 0.349235 11.00000 -1.50000 H24C 2 0.247220 0.617351 0.395156 11.00000 -1.50000 AFIX 0 C241 1 0.503327 0.791893 0.098495 11.00000 0.09709 0.12422 = 0.04179 0.00794 -0.01966 -0.04978 AFIX 137 H24D 2 0.479217 0.859565 0.119420 11.00000 -1.50000 H24E 2 0.549919 0.794926 0.026388 11.00000 -1.50000 H24F 2 0.548418 0.760684 0.139237 11.00000 -1.50000 AFIX 0 HKLF 4 REM ohd493_2_numabs_a.res in P-1 REM R1 = 0.0306 for 8507 Fo > 4sig(Fo) and 0.0319 for all 8953 data REM 925 parameters refined using 705 restraints END WGHT 0.0412 4.4537 REM Highest difference peak 2.537, deepest hole -0.703, 1-sigma level 0.087 Q1 1 0.5147 1.0987 0.4519 11.00000 0.05 2.54 Q2 1 0.1367 1.1416 0.4607 11.00000 0.05 1.14 Q3 1 0.3331 1.3327 0.3798 11.00000 0.05 1.11 Q4 1 0.5034 1.2230 0.3862 11.00000 0.05 0.99 Q5 1 0.2275 1.3382 0.3458 11.00000 0.05 0.89 Q6 1 0.3166 1.2391 0.1939 11.00000 0.05 0.75 Q7 1 0.2412 1.1406 0.3682 11.00000 0.05 0.72 Q8 1 0.1791 1.2650 0.4257 11.00000 0.05 0.68 Q9 1 0.4444 1.2180 0.2224 11.00000 0.05 0.63 Q10 1 0.2333 1.2223 0.2785 11.00000 0.05 0.57 Q11 1 0.3790 0.5611 0.1159 11.00000 0.05 0.54 Q12 1 0.4399 0.8425 0.1065 11.00000 0.05 0.51 Q13 1 0.3141 1.0983 0.3852 11.00000 0.05 0.49 Q14 1 0.2186 1.0607 0.3144 11.00000 0.05 0.49 Q15 1 0.2435 0.6777 0.0612 11.00000 0.05 0.44 Q16 1 0.2416 1.3053 0.2593 11.00000 0.05 0.44 Q17 1 0.3914 0.5722 0.4532 11.00000 0.05 0.44 Q18 1 0.3921 1.2766 0.2027 11.00000 0.05 0.42 Q19 1 0.0080 1.0632 0.7232 11.00000 0.05 0.38 Q20 1 0.4207 1.3061 0.2476 11.00000 0.05 0.37 ; _shelx_res_checksum 86684 _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 1.202 _oxdiff_exptl_absorpt_empirical_full_min 0.873 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.40022(2) 0.99475(2) 0.46965(2) 0.02710(6) Uani 1 1 d . . . . . Ag2 Ag 0.43234(2) 0.76064(2) 0.34048(2) 0.02882(6) Uani 1 1 d . . . . . Ag3 Ag 0.40211(2) 0.60351(2) 0.49685(2) 0.03256(7) Uani 1 1 d . . . . . F20 F 0.6356(11) 1.0080(12) 0.1313(10) 0.047(2) Uani 0.56(3) 1 d . U P A 1 F21 F 0.7612(11) 0.9400(14) -0.0476(8) 0.064(3) Uani 0.56(3) 1 d . U P A 1 F22 F 0.9094(14) 0.7832(11) -0.0542(11) 0.069(4) Uani 0.56(3) 1 d . U P A 1 F23 F 0.9378(11) 0.6996(7) 0.1219(13) 0.064(3) Uani 0.56(3) 1 d . U P A 1 F24 F 0.8129(11) 0.7702(10) 0.3015(12) 0.049(2) Uani 0.56(3) 1 d . U P A 1 F40 F 0.6063(19) 1.0257(12) 0.1325(13) 0.052(3) Uani 0.44(3) 1 d . U P A 2 F41 F 0.7291(19) 0.9686(10) -0.0547(10) 0.068(3) Uani 0.44(3) 1 d . U P A 2 F42 F 0.8795(13) 0.8113(15) -0.0758(10) 0.056(3) Uani 0.44(3) 1 d . U P A 2 F43 F 0.9160(10) 0.7165(12) 0.0907(12) 0.054(3) Uani 0.44(3) 1 d . U P A 2 F44 F 0.7997(14) 0.7761(14) 0.2763(13) 0.049(3) Uani 0.44(3) 1 d . U P A 2 F60 F 0.0833(14) 0.9099(13) 0.5480(11) 0.052(3) Uani 0.305(19) 1 d . U P B 2 F61 F -0.0383(14) 1.0270(14) 0.7001(11) 0.070(5) Uani 0.305(19) 1 d . U P B 2 F62 F 0.0046(15) 1.0111(11) 0.8892(10) 0.049(3) Uani 0.305(19) 1 d . U P B 2 F63 F 0.1518(16) 0.8707(12) 0.9176(10) 0.059(4) Uani 0.305(19) 1 d . U P B 2 F64 F 0.2770(17) 0.7614(9) 0.7657(9) 0.051(3) Uani 0.305(19) 1 d . U P B 2 F80 F 0.1153(6) 0.9450(6) 0.5263(5) 0.0631(17) Uani 0.695(19) 1 d . U P B 1 F81 F -0.0045(5) 1.0679(6) 0.6635(9) 0.093(2) Uani 0.695(19) 1 d . U P B 1 F82 F -0.0146(7) 1.0359(8) 0.8586(8) 0.081(3) Uani 0.695(19) 1 d . U P B 1 F83 F 0.1046(8) 0.8815(8) 0.9155(5) 0.077(2) Uani 0.695(19) 1 d . U P B 1 F84 F 0.2222(7) 0.7512(4) 0.7807(3) 0.0533(14) Uani 0.695(19) 1 d . U P B 1 F100 F 0.7006(14) 0.5077(16) 0.1279(12) 0.057(3) Uani 0.56(4) 1 d . U P C 2 F101 F 0.9060(9) 0.4155(16) 0.0498(14) 0.072(4) Uani 0.56(4) 1 d . U P C 2 F102 F 1.0530(11) 0.3938(14) 0.1583(15) 0.065(3) Uani 0.56(4) 1 d . U P C 2 F103 F 0.9933(12) 0.4674(13) 0.3459(12) 0.049(2) Uani 0.56(4) 1 d . U P C 2 F104 F 0.7869(14) 0.5600(14) 0.4239(11) 0.037(2) Uani 0.56(4) 1 d . U P C 2 F120 F 0.6982(17) 0.5365(19) 0.1081(16) 0.057(4) Uani 0.44(4) 1 d . U P C 1 F121 F 0.9039(12) 0.4514(16) 0.0149(15) 0.068(4) Uani 0.44(4) 1 d . U P C 1 F122 F 1.0547(13) 0.4122(16) 0.1205(18) 0.062(4) Uani 0.44(4) 1 d . U P C 1 F123 F 0.9962(15) 0.4551(15) 0.3163(18) 0.050(3) Uani 0.44(4) 1 d . U P C 1 F124 F 0.7921(17) 0.5375(14) 0.4101(16) 0.033(2) Uani 0.44(4) 1 d . U P C 1 O11 O 0.5302(2) 0.91700(18) 0.34087(18) 0.0383(5) Uani 1 1 d . . . . . O13 O 0.6854(2) 0.9672(2) 0.36983(19) 0.0456(6) Uani 1 1 d . . . . . O51 O 0.31211(19) 0.82520(16) 0.48719(17) 0.0317(5) Uani 1 1 d . . . . . O53 O 0.2558(2) 0.68638(18) 0.58725(19) 0.0390(5) Uani 1 1 d . . . . . O91 O 0.5999(2) 0.66701(18) 0.27966(18) 0.0382(5) Uani 1 1 d . . . . . O93 O 0.5596(2) 0.54005(19) 0.39717(19) 0.0392(6) Uani 1 1 d . . . . . O201 O 0.3518(3) 1.1315(2) 0.3676(2) 0.0547(7) Uani 1 1 d . U . . . O231 O 0.3391(2) 0.72699(19) 0.22412(19) 0.0410(6) Uani 1 1 d . U . . . C12 C 0.6351(3) 0.9292(2) 0.3194(3) 0.0370(8) Uani 1 1 d . . . . . C14 C 0.7195(12) 0.8891(11) 0.2220(10) 0.034(2) Uani 0.56(3) 1 d . U P A 1 C15 C 0.7097(12) 0.9310(12) 0.1313(9) 0.037(2) Uani 0.56(3) 1 d . U P A 1 C16 C 0.7748(13) 0.8967(12) 0.0375(8) 0.043(2) Uani 0.56(3) 1 d . U P A 1 C17 C 0.8489(12) 0.8176(11) 0.0380(12) 0.045(3) Uani 0.56(3) 1 d . U P A 1 C18 C 0.8635(12) 0.7751(9) 0.1252(12) 0.046(3) Uani 0.56(3) 1 d . U P A 1 C19 C 0.8002(12) 0.8138(10) 0.2165(13) 0.041(2) Uani 0.56(3) 1 d . U P A 1 C36 C 0.7442(14) 0.9212(10) 0.0276(8) 0.042(3) Uani 0.44(3) 1 d . U P A 2 C35 C 0.6825(14) 0.9508(10) 0.1241(9) 0.034(3) Uani 0.44(3) 1 d G U P A 2 C34 C 0.6996(14) 0.9012(11) 0.2093(8) 0.030(3) Uani 0.44(3) 1 d G U P A 2 C39 C 0.7785(12) 0.8220(11) 0.1981(9) 0.034(3) Uani 0.44(3) 1 d G U P A 2 C38 C 0.8402(11) 0.7924(10) 0.1016(11) 0.038(3) Uani 0.44(3) 1 d G U P A 2 C37 C 0.8231(12) 0.8420(11) 0.0163(9) 0.036(3) Uani 0.44(3) 1 d G U P A 2 C52 C 0.2545(3) 0.7785(2) 0.5671(2) 0.0304(6) Uani 1 1 d . U . . . C59 C 0.2014(15) 0.8214(12) 0.7485(12) 0.041(4) Uani 0.305(19) 1 d . U P B 2 C54 C 0.1854(16) 0.8356(14) 0.6544(10) 0.026(3) Uani 0.305(19) 1 d G U P B 2 C55 C 0.1072(18) 0.9078(16) 0.6393(9) 0.038(4) Uani 0.305(19) 1 d G U P B 2 C56 C 0.0451(15) 0.9658(13) 0.7183(10) 0.046(4) Uani 0.305(19) 1 d G U P B 2 C57 C 0.0611(12) 0.9515(10) 0.8124(9) 0.036(3) Uani 0.305(19) 1 d G U P B 2 C58 C 0.1393(15) 0.8793(11) 0.8275(9) 0.039(3) Uani 0.305(19) 1 d G U P B 2 C79 C 0.1685(7) 0.8283(6) 0.7485(5) 0.0386(15) Uani 0.695(19) 1 d . U P B 1 C74 C 0.1713(7) 0.8427(7) 0.6481(5) 0.036(2) Uani 0.695(19) 1 d G U P B 1 C75 C 0.1118(8) 0.9232(7) 0.6186(6) 0.052(2) Uani 0.695(19) 1 d G U P B 1 C76 C 0.0495(7) 0.9893(6) 0.6896(7) 0.059(2) Uani 0.695(19) 1 d G U P B 1 C77 C 0.0467(5) 0.9748(6) 0.7901(7) 0.058(2) Uani 0.695(19) 1 d G U P B 1 C78 C 0.1062(6) 0.8943(6) 0.8195(4) 0.0487(19) Uani 0.695(19) 1 d G U P B 1 C92 C 0.6227(3) 0.5872(2) 0.3191(2) 0.0298(6) Uani 1 1 d . . . . . C99 C 0.8162(10) 0.5277(11) 0.3325(8) 0.031(2) Uani 0.56(4) 1 d . U P C 2 C98 C 0.9221(9) 0.4799(9) 0.2926(10) 0.034(2) Uani 0.56(4) 1 d G U P C 2 C97 C 0.9534(7) 0.4430(8) 0.1967(12) 0.038(2) Uani 0.56(4) 1 d G U P C 2 C96 C 0.8789(8) 0.4539(10) 0.1408(11) 0.041(2) Uani 0.56(4) 1 d G U P C 2 C95 C 0.7731(8) 0.5017(10) 0.1807(9) 0.035(2) Uani 0.56(4) 1 d G U P C 2 C94 C 0.7417(9) 0.5386(11) 0.2765(9) 0.029(2) Uani 0.56(4) 1 d G U P C 2 C119 C 0.8155(11) 0.5163(12) 0.3135(13) 0.024(2) Uani 0.44(4) 1 d . U P C 1 C118 C 0.9220(10) 0.4735(11) 0.2642(16) 0.034(3) Uani 0.44(4) 1 d G U P C 1 C117 C 0.9513(10) 0.4524(12) 0.1628(17) 0.043(3) Uani 0.44(4) 1 d G U P C 1 C116 C 0.8741(12) 0.4742(14) 0.1106(15) 0.049(3) Uani 0.44(4) 1 d G U P C 1 C115 C 0.7677(12) 0.5170(15) 0.1598(14) 0.047(3) Uani 0.44(4) 1 d G U P C 1 C114 C 0.7383(11) 0.5381(14) 0.2613(13) 0.031(3) Uani 0.44(4) 1 d G U P C 1 C202 C 0.3130(15) 1.2241(10) 0.4127(11) 0.068(2) Uani 0.384(5) 1 d . U P D 2 C203 C 0.3139(6) 1.3010(4) 0.3260(5) 0.0782(12) Uani 1 1 d . U . . . H203 H 0.3291 1.3718 0.3330 0.094 Uiso 0.616(5) 1 calc R . P D 1 H20A H 0.3100 1.3727 0.3411 0.094 Uiso 0.384(5) 1 calc R . P D 2 C204 C 0.4267(15) 1.2641(13) 0.2276(13) 0.081(3) Uani 0.384(5) 1 d . U P D 2 H20B H 0.4350 1.3115 0.1677 0.098 Uiso 0.384(5) 1 calc R . P D 2 H20C H 0.4972 1.2657 0.2458 0.098 Uiso 0.384(5) 1 calc R . P D 2 C205 C 0.4150(15) 1.1699(12) 0.2023(12) 0.076(3) Uani 0.384(5) 1 d . U P D 2 H20D H 0.4868 1.1308 0.1948 0.091 Uiso 0.384(5) 1 calc R . P D 2 H20E H 0.4019 1.1742 0.1359 0.091 Uiso 0.384(5) 1 calc R . P D 2 C206 C 0.3132(14) 1.1141(14) 0.2843(12) 0.051(2) Uani 0.384(5) 1 d . U P D 2 C207 C 0.2023(12) 1.1640(10) 0.2852(12) 0.067(3) Uani 0.384(5) 1 d . U P D 2 H20F H 0.1871 1.1531 0.2216 0.080 Uiso 0.384(5) 1 calc R . P D 2 H20G H 0.1389 1.1360 0.3434 0.080 Uiso 0.384(5) 1 calc R . P D 2 C208 C 0.2102(13) 1.2620(11) 0.2935(11) 0.066(2) Uani 0.384(5) 1 d . U P D 2 H20H H 0.1377 1.2847 0.3435 0.079 Uiso 0.384(5) 1 calc R . P D 2 H20I H 0.2147 1.2967 0.2270 0.079 Uiso 0.384(5) 1 calc R . P D 2 C209 C 0.3952(6) 1.2462(5) 0.4638(5) 0.0832(15) Uani 1 1 d . U . . . H20J H 0.3154 1.2487 0.5085 0.125 Uiso 0.616(5) 1 calc GR . P D 1 H20K H 0.4318 1.3084 0.4659 0.125 Uiso 0.616(5) 1 calc GR . P D 1 H20L H 0.4357 1.1898 0.4869 0.125 Uiso 0.616(5) 1 calc GR . P D 1 H20M H 0.3826 1.2018 0.5254 0.125 Uiso 0.384(5) 1 calc GR . P D 2 H20N H 0.3841 1.3157 0.4821 0.125 Uiso 0.384(5) 1 calc GR . P D 2 H20O H 0.4733 1.2358 0.4177 0.125 Uiso 0.384(5) 1 calc GR . P D 2 C210 C 0.1993(15) 1.2276(11) 0.5025(12) 0.078(3) Uani 0.384(5) 1 d . U P D 2 H21A H 0.1423 1.1891 0.4881 0.118 Uiso 0.384(5) 1 calc GR . P D 2 H21B H 0.1718 1.2969 0.5114 0.118 Uiso 0.384(5) 1 calc GR . P D 2 H21C H 0.2119 1.1989 0.5648 0.118 Uiso 0.384(5) 1 calc GR . P D 2 C211 C 0.3184(14) 1.0037(10) 0.2723(12) 0.050(3) Uani 0.384(5) 1 d . U P D 2 H21D H 0.3947 0.9767 0.2681 0.075 Uiso 0.384(5) 1 calc GR . P D 2 H21E H 0.3027 0.9915 0.2100 0.075 Uiso 0.384(5) 1 calc GR . P D 2 H21F H 0.2611 0.9709 0.3310 0.075 Uiso 0.384(5) 1 calc GR . P D 2 C212 C 0.3992(6) 1.2336(4) 0.3568(5) 0.0430(13) Uani 0.616(5) 1 d . U P D 1 C214 C 0.3453(13) 1.2827(9) 0.2088(9) 0.097(3) Uani 0.616(5) 1 d . U P D 1 H21G H 0.2910 1.3212 0.1807 0.117 Uiso 0.616(5) 1 calc R . P D 1 H21H H 0.4231 1.3066 0.1713 0.117 Uiso 0.616(5) 1 calc R . P D 1 C215 C 0.3408(12) 1.1813(9) 0.1953(8) 0.094(3) Uani 0.616(5) 1 d . U P D 1 H21I H 0.4188 1.1538 0.1623 0.113 Uiso 0.616(5) 1 calc R . P D 1 H21J H 0.2946 1.1723 0.1510 0.113 Uiso 0.616(5) 1 calc R . P D 1 C216 C 0.2831(12) 1.1226(11) 0.3069(11) 0.079(2) Uani 0.616(5) 1 d . U P D 1 C217 C 0.1810(11) 1.1658(9) 0.3676(11) 0.100(3) Uani 0.616(5) 1 d . U P D 1 H21K H 0.1582 1.1327 0.4370 0.120 Uiso 0.616(5) 1 calc R . P D 1 H21L H 0.1194 1.1577 0.3386 0.120 Uiso 0.616(5) 1 calc R . P D 1 C218 C 0.2010(10) 1.2845(9) 0.3721(11) 0.099(3) Uani 0.616(5) 1 d . U P D 1 H21M H 0.1555 1.3256 0.3365 0.119 Uiso 0.616(5) 1 calc R . P D 1 H21N H 0.1767 1.3026 0.4436 0.119 Uiso 0.616(5) 1 calc R . P D 1 C220 C 0.5202(8) 1.2377(7) 0.3181(10) 0.089(3) Uani 0.616(5) 1 d . U P D 1 H22A H 0.5530 1.1984 0.3644 0.134 Uiso 0.616(5) 1 calc GR . P D 1 H22B H 0.5430 1.3072 0.3121 0.134 Uiso 0.616(5) 1 calc GR . P D 1 H22C H 0.5482 1.2105 0.2509 0.134 Uiso 0.616(5) 1 calc GR . P D 1 C221 C 0.2692(12) 1.0192(9) 0.2964(10) 0.082(3) Uani 0.616(5) 1 d . U P D 1 H22D H 0.3437 0.9884 0.2610 0.123 Uiso 0.616(5) 1 calc GR . P D 1 H22E H 0.2176 1.0135 0.2572 0.123 Uiso 0.616(5) 1 calc GR . P D 1 H22F H 0.2368 0.9851 0.3639 0.123 Uiso 0.616(5) 1 calc GR . P D 1 C232 C 0.2352(3) 0.6700(3) 0.2565(3) 0.0458(9) Uani 1 1 d . U . . . C233 C 0.2190(6) 0.6304(4) 0.1634(4) 0.0755(14) Uani 1 1 d . U . . . H233 H 0.1476 0.5914 0.1836 0.091 Uiso 1 1 calc R . . . . C234 C 0.2123(7) 0.7196(6) 0.0881(6) 0.108(2) Uani 1 1 d . U . . . H23A H 0.2037 0.6951 0.0261 0.129 Uiso 1 1 calc R . . . . H23B H 0.1454 0.7634 0.1198 0.129 Uiso 1 1 calc R . . . . C235 C 0.3213(6) 0.7772(5) 0.0605(5) 0.0811(16) Uani 1 1 d . U . . . H23C H 0.3606 0.7781 -0.0139 0.097 Uiso 1 1 calc R . . . . H23D H 0.3020 0.8470 0.0790 0.097 Uiso 1 1 calc R . . . . C236 C 0.4000(4) 0.7315(4) 0.1145(3) 0.0565(11) Uani 1 1 d . U . . . C237 C 0.4307(6) 0.6246(5) 0.0857(4) 0.0846(16) Uani 1 1 d . U . . . H23E H 0.4794 0.5929 0.1238 0.101 Uiso 1 1 calc R . . . . H23F H 0.4738 0.6236 0.0121 0.101 Uiso 1 1 calc R . . . . C238 C 0.3195(7) 0.5668(5) 0.1114(5) 0.098(2) Uani 1 1 d . U . . . H23G H 0.3116 0.5451 0.0481 0.118 Uiso 1 1 calc R . . . . H23H H 0.3230 0.5066 0.1560 0.118 Uiso 1 1 calc R . . . . C239 C 0.1397(5) 0.7403(6) 0.3125(6) 0.103(2) Uani 1 1 d . U . . . H23I H 0.1524 0.7583 0.3744 0.155 Uiso 1 1 calc GR . . . . H23J H 0.0663 0.7073 0.3306 0.155 Uiso 1 1 calc GR . . . . H23K H 0.1386 0.8007 0.2686 0.155 Uiso 1 1 calc GR . . . . C240 C 0.2477(4) 0.5880(4) 0.3330(4) 0.0605(12) Uani 1 1 d . U . . . H24A H 0.3200 0.5510 0.3044 0.091 Uiso 1 1 calc GR . . . . H24B H 0.1840 0.5425 0.3492 0.091 Uiso 1 1 calc GR . . . . H24C H 0.2472 0.6174 0.3952 0.091 Uiso 1 1 calc GR . . . . C241 C 0.5033(6) 0.7919(6) 0.0985(4) 0.0875(18) Uani 1 1 d . U . . . H24D H 0.4792 0.8596 0.1194 0.131 Uiso 1 1 calc GR . . . . H24E H 0.5499 0.7949 0.0264 0.131 Uiso 1 1 calc GR . . . . H24F H 0.5484 0.7607 0.1392 0.131 Uiso 1 1 calc GR . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.02737(11) 0.02573(11) 0.02488(11) -0.00590(8) -0.00372(8) 0.00292(8) Ag2 0.03067(12) 0.02431(11) 0.02884(11) -0.00510(8) -0.00583(9) 0.00159(8) Ag3 0.02752(11) 0.02668(12) 0.03687(13) 0.00144(9) -0.00356(9) 0.00594(8) F20 0.043(5) 0.053(6) 0.037(3) -0.012(3) -0.004(3) 0.011(3) F21 0.069(5) 0.085(7) 0.029(3) -0.016(4) -0.003(3) -0.008(4) F22 0.064(6) 0.061(6) 0.052(5) -0.035(4) 0.029(4) -0.018(4) F23 0.044(4) 0.044(3) 0.077(6) -0.016(3) 0.018(3) 0.008(3) F24 0.042(4) 0.042(3) 0.053(5) -0.006(3) -0.002(3) 0.005(2) F40 0.064(8) 0.036(4) 0.036(3) -0.004(3) 0.009(5) 0.018(4) F41 0.099(9) 0.055(5) 0.032(3) -0.003(3) 0.000(4) 0.009(5) F42 0.049(5) 0.064(7) 0.040(4) -0.029(4) 0.014(3) -0.012(4) F43 0.037(4) 0.058(5) 0.059(5) -0.030(4) -0.002(3) 0.020(3) F44 0.044(4) 0.056(5) 0.043(5) -0.017(4) -0.007(4) 0.014(4) F60 0.051(7) 0.056(8) 0.046(5) -0.003(4) -0.016(5) 0.022(5) F61 0.056(7) 0.062(8) 0.075(6) -0.006(5) -0.005(5) 0.037(6) F62 0.040(6) 0.044(5) 0.044(4) -0.008(4) 0.011(3) 0.003(4) F63 0.063(8) 0.064(6) 0.044(4) -0.007(4) -0.012(5) 0.012(6) F64 0.044(6) 0.053(5) 0.046(5) 0.002(4) -0.007(4) 0.014(5) F80 0.049(3) 0.060(4) 0.069(3) 0.005(2) -0.010(2) 0.024(3) F81 0.052(3) 0.050(3) 0.143(6) -0.017(3) 0.010(3) 0.025(2) F82 0.047(3) 0.084(5) 0.090(5) -0.059(4) 0.017(3) 0.000(3) F83 0.062(4) 0.115(5) 0.044(2) -0.037(3) 0.008(2) -0.017(4) F84 0.044(3) 0.074(3) 0.0341(19) -0.0011(17) -0.003(2) -0.002(2) F100 0.044(3) 0.090(9) 0.046(5) -0.033(5) -0.023(3) 0.014(5) F101 0.048(3) 0.105(9) 0.063(6) -0.063(6) -0.008(4) 0.015(4) F102 0.033(3) 0.066(6) 0.090(7) -0.035(6) -0.009(4) 0.020(3) F103 0.033(3) 0.056(5) 0.063(6) -0.009(4) -0.023(4) 0.006(3) F104 0.041(3) 0.038(6) 0.033(3) -0.010(3) -0.010(2) 0.008(4) F120 0.038(4) 0.085(10) 0.049(6) -0.025(5) -0.012(4) 0.007(5) F121 0.046(4) 0.092(9) 0.060(6) -0.046(6) -0.001(4) 0.001(5) F122 0.028(3) 0.059(7) 0.088(9) -0.031(7) 0.000(5) 0.012(3) F123 0.033(4) 0.051(5) 0.070(8) -0.007(5) -0.023(5) 0.007(3) F124 0.032(4) 0.027(6) 0.039(5) -0.008(3) -0.008(4) 0.003(4) O11 0.0383(13) 0.0281(12) 0.0360(12) -0.0118(10) 0.0073(10) -0.0031(10) O13 0.0418(14) 0.0446(15) 0.0371(13) -0.0188(11) 0.0103(11) -0.0116(11) O51 0.0305(11) 0.0253(11) 0.0319(11) -0.0045(9) 0.0001(9) 0.0006(9) O53 0.0368(12) 0.0266(12) 0.0420(13) -0.0013(10) 0.0018(10) 0.0015(10) O91 0.0330(12) 0.0343(13) 0.0367(12) 0.0017(10) 0.0003(10) 0.0080(10) O93 0.0300(11) 0.0348(13) 0.0402(13) 0.0063(10) 0.0022(10) 0.0083(10) O201 0.0807(19) 0.0388(13) 0.0611(16) 0.0028(11) -0.0473(15) 0.0000(12) O231 0.0481(14) 0.0390(13) 0.0410(13) -0.0040(10) -0.0204(11) -0.0068(11) C12 0.0399(18) 0.0238(16) 0.0327(16) -0.0084(13) 0.0104(14) -0.0082(13) C14 0.031(4) 0.031(4) 0.033(4) -0.013(3) 0.002(3) -0.007(3) C15 0.031(4) 0.037(5) 0.036(4) -0.015(3) 0.002(3) 0.001(3) C16 0.041(5) 0.048(5) 0.030(3) -0.017(3) 0.005(3) -0.011(4) C17 0.036(4) 0.040(5) 0.044(5) -0.018(3) 0.014(3) -0.013(3) C18 0.034(4) 0.034(4) 0.055(5) -0.015(3) 0.011(3) -0.009(3) C19 0.025(4) 0.035(4) 0.051(5) -0.013(3) 0.006(3) -0.006(3) C36 0.045(6) 0.036(5) 0.030(5) -0.009(3) 0.010(3) -0.003(4) C35 0.035(7) 0.028(6) 0.026(4) -0.008(3) 0.008(4) -0.002(4) C34 0.023(5) 0.026(5) 0.029(5) -0.011(3) 0.009(3) -0.005(4) C39 0.024(5) 0.037(5) 0.034(4) -0.015(3) 0.002(3) -0.002(4) C38 0.028(5) 0.038(5) 0.038(5) -0.017(4) 0.005(3) 0.001(4) C37 0.032(5) 0.034(5) 0.030(4) -0.014(3) 0.011(3) -0.010(4) C52 0.0210(13) 0.0297(16) 0.0362(16) -0.0062(13) -0.0029(12) 0.0003(12) C59 0.035(7) 0.039(6) 0.041(4) -0.002(3) -0.004(4) 0.005(6) C54 0.012(5) 0.019(5) 0.037(4) 0.002(3) 0.005(3) -0.001(4) C55 0.028(6) 0.041(6) 0.033(4) -0.001(4) 0.001(3) 0.016(5) C56 0.040(7) 0.043(7) 0.039(4) -0.004(4) 0.005(4) 0.023(6) C57 0.026(5) 0.030(5) 0.036(4) 0.004(3) 0.011(3) -0.004(4) C58 0.031(6) 0.034(5) 0.042(4) 0.000(3) 0.000(4) -0.002(4) C79 0.024(3) 0.040(4) 0.041(3) -0.011(2) 0.005(2) -0.004(2) C74 0.025(4) 0.039(4) 0.036(3) -0.012(3) 0.001(2) -0.001(3) C75 0.030(3) 0.047(4) 0.069(5) -0.018(4) 0.000(4) 0.008(3) C76 0.033(3) 0.053(5) 0.075(5) -0.020(4) 0.004(3) 0.008(3) C77 0.031(3) 0.050(4) 0.078(5) -0.039(4) 0.012(3) -0.004(3) C78 0.034(4) 0.065(5) 0.037(3) -0.024(3) 0.009(2) -0.013(3) C92 0.0246(14) 0.0290(16) 0.0324(15) -0.0064(13) -0.0045(12) 0.0028(12) C99 0.030(3) 0.024(5) 0.039(4) -0.008(3) -0.010(3) -0.001(3) C98 0.030(3) 0.029(4) 0.044(4) -0.011(3) -0.013(3) -0.001(3) C97 0.024(3) 0.040(4) 0.049(5) -0.019(4) -0.009(3) 0.004(3) C96 0.032(3) 0.047(5) 0.043(5) -0.031(4) -0.007(3) 0.010(3) C95 0.024(3) 0.047(5) 0.036(4) -0.018(4) -0.011(3) 0.003(3) C94 0.030(5) 0.025(5) 0.026(3) -0.008(3) -0.001(3) 0.000(4) C119 0.022(4) 0.013(4) 0.035(5) -0.010(3) -0.004(3) -0.002(3) C118 0.023(4) 0.028(5) 0.054(6) -0.015(4) -0.013(4) 0.004(3) C117 0.029(4) 0.041(6) 0.055(6) -0.023(5) -0.005(4) 0.007(4) C116 0.031(4) 0.059(8) 0.053(6) -0.026(5) -0.005(4) 0.000(4) C115 0.036(5) 0.055(8) 0.047(6) -0.021(5) -0.005(4) 0.004(4) C114 0.018(5) 0.027(6) 0.049(6) -0.009(5) -0.010(4) 0.001(4) C202 0.096(5) 0.045(3) 0.073(3) -0.006(3) -0.040(3) 0.005(3) C203 0.091(3) 0.058(2) 0.094(3) 0.007(2) -0.047(2) 0.006(2) C204 0.088(5) 0.077(5) 0.080(5) 0.010(4) -0.032(4) 0.001(4) C205 0.083(5) 0.072(5) 0.071(4) 0.014(3) -0.027(4) 0.008(4) C206 0.065(5) 0.049(4) 0.044(4) -0.004(3) -0.029(3) 0.013(3) C207 0.073(4) 0.066(4) 0.072(7) -0.003(4) -0.040(4) 0.020(3) C208 0.075(5) 0.067(4) 0.056(6) -0.002(4) -0.025(4) 0.013(3) C209 0.113(4) 0.058(3) 0.095(3) -0.015(2) -0.054(3) 0.000(3) C210 0.102(5) 0.055(6) 0.082(5) -0.013(4) -0.034(4) 0.002(4) C211 0.072(7) 0.048(4) 0.043(6) -0.002(3) -0.039(5) 0.013(3) C212 0.049(3) 0.027(2) 0.058(3) -0.0041(19) -0.023(2) -0.0046(19) C214 0.132(7) 0.081(4) 0.092(4) 0.012(3) -0.058(4) -0.009(4) C215 0.134(7) 0.088(4) 0.085(4) 0.010(3) -0.069(4) -0.019(4) C216 0.104(5) 0.066(4) 0.094(4) 0.008(3) -0.071(4) -0.016(3) C217 0.110(4) 0.083(4) 0.126(6) -0.009(4) -0.063(4) -0.011(3) C218 0.085(4) 0.089(5) 0.138(6) -0.020(4) -0.053(3) 0.006(3) C220 0.067(3) 0.063(5) 0.140(6) -0.029(4) -0.032(3) -0.009(3) C221 0.117(8) 0.071(4) 0.086(6) 0.007(3) -0.071(6) -0.027(4) C232 0.0402(19) 0.040(2) 0.065(2) -0.0022(17) -0.0288(17) -0.0034(15) C233 0.103(4) 0.068(3) 0.075(3) 0.016(2) -0.055(3) -0.036(3) C234 0.122(5) 0.118(5) 0.114(5) 0.043(4) -0.086(4) -0.044(4) C235 0.117(4) 0.069(3) 0.075(3) 0.020(2) -0.056(3) -0.030(3) C236 0.078(3) 0.063(3) 0.0353(19) -0.0010(18) -0.0262(19) -0.017(2) C237 0.111(4) 0.088(4) 0.053(3) -0.018(2) -0.022(3) 0.000(3) C238 0.160(6) 0.068(3) 0.070(3) -0.016(3) -0.036(4) -0.030(3) C239 0.053(3) 0.096(4) 0.150(5) -0.018(4) -0.019(3) 0.008(3) C240 0.055(2) 0.069(3) 0.063(3) 0.014(2) -0.027(2) -0.024(2) C241 0.097(4) 0.124(5) 0.042(2) 0.008(3) -0.020(2) -0.050(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 8 0 0 0.0321 -8 0 0 0.0321 0 -2 -9 0.0823 0 2 9 0.0823 0 9 0 0.0876 3 0 9 0.0782 -3 0 -9 0.0782 0 -9 0 0.0817 6 2 8 0.0842 5 7 0 0.0605 1 0 9 0.0746 1 2 -8 0.0816 7 4 0 0.0424 0 0 -8 0.0688 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 O11 Ag1 Ag1 80.48(7) . 2_676 ? O11 Ag1 O51 78.56(8) . . ? O11 Ag1 O201 97.25(11) . . ? O13 Ag1 Ag1 81.02(7) 2_676 2_676 ? O13 Ag1 O11 155.97(11) 2_676 . ? O13 Ag1 O51 96.69(8) 2_676 . ? O13 Ag1 O201 105.18(11) 2_676 . ? O51 Ag1 Ag1 117.54(5) . 2_676 ? O201 Ag1 Ag1 119.57(7) . 2_676 ? O201 Ag1 O51 121.04(9) . . ? O11 Ag2 Ag3 122.54(6) . . ? O51 Ag2 Ag3 73.98(6) . . ? O51 Ag2 O11 79.05(8) . . ? O51 Ag2 O91 141.62(9) . . ? O51 Ag2 O231 113.64(9) . . ? O91 Ag2 Ag3 78.20(6) . . ? O91 Ag2 O11 94.62(9) . . ? O91 Ag2 O231 100.77(9) . . ? O231 Ag2 Ag3 111.28(6) . . ? O231 Ag2 O11 125.97(9) . . ? O53 Ag3 Ag2 87.89(6) . . ? O53 Ag3 O93 108.60(9) . 2_666 ? O53 Ag3 O93 172.01(9) . . ? O93 Ag3 Ag2 85.40(6) . . ? O93 Ag3 Ag2 161.97(5) 2_666 . ? O93 Ag3 O93 77.56(9) . 2_666 ? Ag1 O11 Ag2 101.96(9) . . ? C12 O11 Ag1 121.3(2) . . ? C12 O11 Ag2 127.9(2) . . ? C12 O13 Ag1 123.0(2) . 2_676 ? Ag2 O51 Ag1 99.27(8) . . ? C52 O51 Ag1 127.5(2) . . ? C52 O51 Ag2 127.8(2) . . ? C52 O53 Ag3 116.5(2) . . ? C92 O91 Ag2 125.5(2) . . ? Ag3 O93 Ag3 102.44(9) . 2_666 ? C92 O93 Ag3 132.1(2) . 2_666 ? C92 O93 Ag3 122.7(2) . . ? C202 O201 Ag1 118.6(6) . . ? C202 O201 C206 114.9(9) . . ? C206 O201 Ag1 121.1(7) . . ? C212 O201 Ag1 123.1(3) . . ? C216 O201 Ag1 123.9(6) . . ? C216 O201 C212 112.9(7) . . ? C232 O231 Ag2 121.3(2) . . ? C232 O231 C236 114.5(3) . . ? C236 O231 Ag2 121.2(2) . . ? O11 C12 C14 119.9(6) . . ? O11 C12 C34 110.2(7) . . ? O13 C12 O11 128.5(3) . . ? O13 C12 C14 111.4(6) . . ? O13 C12 C34 120.9(7) . . ? C15 C14 C12 116.1(9) . . ? C19 C14 C12 126.4(10) . . ? C19 C14 C15 117.4(8) . . ? F20 C15 C14 120.3(8) . . ? F20 C15 C16 117.5(9) . . ? C14 C15 C16 122.3(9) . . ? F21 C16 C15 119.5(10) . . ? F21 C16 C17 123.2(8) . . ? C17 C16 C15 117.2(9) . . ? F22 C17 C16 116.4(10) . . ? F22 C17 C18 121.0(9) . . ? C18 C17 C16 122.7(7) . . ? F23 C18 C17 120.7(8) . . ? F23 C18 C19 121.0(11) . . ? C17 C18 C19 118.3(9) . . ? F24 C19 C14 120.1(9) . . ? F24 C19 C18 117.8(10) . . ? C14 C19 C18 121.9(12) . . ? F41 C36 C35 120.6(8) . . ? F41 C36 C37 119.4(8) . . ? C35 C36 C37 120.0 . . ? F40 C35 C36 118.6(8) . . ? F40 C35 C34 121.4(8) . . ? C36 C35 C34 120.0 . . ? C35 C34 C12 123.5(7) . . ? C39 C34 C12 116.5(7) . . ? C39 C34 C35 120.0 . . ? F44 C39 C34 121.6(8) . . ? F44 C39 C38 118.4(8) . . ? C34 C39 C38 120.0 . . ? F43 C38 C39 120.1(7) . . ? F43 C38 C37 119.9(7) . . ? C37 C38 C39 120.0 . . ? F42 C37 C36 120.1(7) . . ? F42 C37 C38 119.9(7) . . ? C38 C37 C36 120.0 . . ? O51 C52 O53 127.2(3) . . ? O51 C52 C54 118.8(8) . . ? O51 C52 C74 115.5(4) . . ? O53 C52 C54 113.7(8) . . ? O53 C52 C74 117.3(4) . . ? F64 C59 C54 123.3(11) . . ? F64 C59 C58 116.5(11) . . ? C54 C59 C58 120.0 . . ? C59 C54 C52 121.3(10) . . ? C59 C54 C55 120.0 . . ? C55 C54 C52 118.6(10) . . ? C54 C55 F60 117.4(11) . . ? C56 C55 F60 122.0(11) . . ? C56 C55 C54 120.0 . . ? F61 C56 C55 115.9(10) . . ? F61 C56 C57 123.7(10) . . ? C55 C56 C57 120.0 . . ? F62 C57 C56 120.5(9) . . ? F62 C57 C58 119.4(9) . . ? C58 C57 C56 120.0 . . ? F63 C58 C59 123.0(10) . . ? F63 C58 C57 117.0(10) . . ? C57 C58 C59 120.0 . . ? F84 C79 C74 122.1(4) . . ? F84 C79 C78 117.8(4) . . ? C74 C79 C78 120.0 . . ? C79 C74 C52 119.3(4) . . ? C75 C74 C52 120.1(4) . . ? C75 C74 C79 120.0 . . ? F80 C75 C74 123.8(5) . . ? F80 C75 C76 116.1(5) . . ? C74 C75 C76 120.0 . . ? F81 C76 C75 121.5(5) . . ? F81 C76 C77 118.5(5) . . ? C77 C76 C75 120.0 . . ? F82 C77 C76 120.4(5) . . ? F82 C77 C78 119.6(5) . . ? C76 C77 C78 120.0 . . ? F83 C78 C79 120.2(5) . . ? F83 C78 C77 119.8(5) . . ? C77 C78 C79 120.0 . . ? O91 C92 O93 127.1(3) . . ? O91 C92 C94 119.8(6) . . ? O91 C92 C114 115.2(8) . . ? O93 C92 C94 113.0(6) . . ? O93 C92 C114 117.6(8) . . ? F104 C99 C98 119.2(8) . . ? F104 C99 C94 120.7(8) . . ? C98 C99 C94 120.0 . . ? F103 C98 C99 120.7(7) . . ? F103 C98 C97 119.3(7) . . ? C97 C98 C99 120.0 . . ? F102 C97 C98 121.1(7) . . ? F102 C97 C96 118.9(7) . . ? C98 C97 C96 120.0 . . ? F101 C96 C97 120.8(6) . . ? F101 C96 C95 119.2(6) . . ? C97 C96 C95 120.0 . . ? F100 C95 C96 119.2(8) . . ? F100 C95 C94 120.7(8) . . ? C94 C95 C96 120.0 . . ? C99 C94 C92 121.7(6) . . ? C95 C94 C92 118.2(6) . . ? C95 C94 C99 120.0 . . ? F124 C119 C118 117.9(10) . . ? F124 C119 C114 122.0(10) . . ? C118 C119 C114 120.0 . . ? F123 C118 C119 118.7(8) . . ? F123 C118 C117 121.3(8) . . ? C119 C118 C117 120.0 . . ? F122 C117 C118 116.7(9) . . ? F122 C117 C116 123.3(9) . . ? C116 C117 C118 120.0 . . ? F121 C116 C117 118.4(9) . . ? F121 C116 C115 121.6(9) . . ? C117 C116 C115 120.0 . . ? F120 C115 C116 118.0(11) . . ? F120 C115 C114 122.0(11) . . ? C116 C115 C114 120.0 . . ? C119 C114 C92 117.7(8) . . ? C115 C114 C92 122.3(8) . . ? C115 C114 C119 120.0 . . ? O201 C202 C203 106.6(9) . . ? O201 C202 C209 105.8(10) . . ? O201 C202 C210 118.8(12) . . ? C203 C202 C210 112.2(11) . . ? C209 C202 C203 112.5(10) . . ? C209 C202 C210 100.7(11) . . ? C202 C203 C204 103.7(9) . . ? C202 C203 C208 100.5(8) . . ? C208 C203 C204 99.8(9) . . ? C212 C203 C214 102.3(7) . . ? C218 C203 C212 118.7(7) . . ? C218 C203 C214 108.2(9) . . ? C205 C204 C203 112.3(13) . . ? C204 C205 C206 112.3(14) . . ? O201 C206 C205 94.2(13) . . ? O201 C206 C207 116.3(11) . . ? O201 C206 C211 108.7(12) . . ? C207 C206 C205 109.7(14) . . ? C207 C206 C211 113.9(15) . . ? C211 C206 C205 112.5(12) . . ? C208 C207 C206 107.8(14) . . ? C207 C208 C203 119.6(11) . . ? O201 C212 C203 104.1(5) . . ? O201 C212 C209 101.2(5) . . ? C209 C212 C203 112.4(6) . . ? C220 C212 O201 115.4(6) . . ? C220 C212 C203 127.5(7) . . ? C220 C212 C209 93.0(7) . . ? C215 C214 C203 110.6(9) . . ? C214 C215 C216 108.7(10) . . ? O201 C216 C215 109.8(10) . . ? O201 C216 C221 110.0(10) . . ? C217 C216 O201 100.0(10) . . ? C217 C216 C215 114.9(12) . . ? C217 C216 C221 110.9(12) . . ? C221 C216 C215 110.8(11) . . ? C216 C217 C218 108.4(11) . . ? C203 C218 C217 107.7(9) . . ? O231 C232 C233 108.8(4) . . ? O231 C232 C239 106.1(4) . . ? O231 C232 C240 107.4(3) . . ? C239 C232 C233 113.9(5) . . ? C240 C232 C233 112.9(4) . . ? C240 C232 C239 107.3(5) . . ? C232 C233 C234 108.9(5) . . ? C238 C233 C232 109.6(5) . . ? C238 C233 C234 107.6(6) . . ? C235 C234 C233 108.5(5) . . ? C236 C235 C234 111.4(4) . . ? O231 C236 C235 108.6(4) . . ? O231 C236 C237 106.8(4) . . ? O231 C236 C241 105.6(3) . . ? C235 C236 C237 109.6(4) . . ? C241 C236 C235 113.4(5) . . ? C241 C236 C237 112.5(5) . . ? C236 C237 C238 108.7(6) . . ? C233 C238 C237 110.6(5) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 Ag1 2.8836(4) 2_676 ? Ag1 O11 2.266(2) . ? Ag1 O13 2.229(2) 2_676 ? Ag1 O51 2.541(2) . ? Ag1 O201 2.409(3) . ? Ag2 Ag3 2.8598(3) . ? Ag2 O11 2.486(2) . ? Ag2 O51 2.303(2) . ? Ag2 O91 2.315(2) . ? Ag2 O231 2.367(2) . ? Ag3 O53 2.151(2) . ? Ag3 O93 2.168(2) . ? Ag3 O93 2.461(2) 2_666 ? F20 C15 1.348(11) . ? F21 C16 1.339(12) . ? F22 C17 1.362(11) . ? F23 C18 1.328(12) . ? F24 C19 1.333(15) . ? F40 C35 1.330(10) . ? F41 C36 1.333(12) . ? F42 C37 1.332(11) . ? F43 C38 1.333(11) . ? F44 C39 1.307(12) . ? F60 C55 1.400(17) . ? F61 C56 1.365(15) . ? F62 C57 1.366(17) . ? F63 C58 1.313(16) . ? F64 C59 1.274(14) . ? F80 C75 1.286(8) . ? F81 C76 1.314(7) . ? F82 C77 1.323(7) . ? F83 C78 1.331(7) . ? F84 C79 1.330(7) . ? F100 C95 1.333(12) . ? F101 C96 1.341(9) . ? F102 C97 1.336(11) . ? F103 C98 1.327(10) . ? F104 C99 1.311(10) . ? F120 C115 1.300(15) . ? F121 C116 1.320(12) . ? F122 C117 1.328(14) . ? F123 C118 1.351(14) . ? F124 C119 1.334(14) . ? O11 C12 1.252(4) . ? O13 Ag1 2.229(2) 2_676 ? O13 C12 1.237(5) . ? O51 C52 1.248(4) . ? O53 C52 1.249(4) . ? O91 C92 1.229(4) . ? O93 Ag3 2.461(2) 2_666 ? O93 C92 1.257(4) . ? O201 C202 1.430(14) . ? O201 C206 1.435(17) . ? O201 C212 1.501(6) . ? O201 C216 1.401(13) . ? O231 C232 1.456(5) . ? O231 C236 1.464(5) . ? C12 C14 1.534(11) . ? C12 C34 1.547(9) . ? C14 C15 1.385(12) . ? C14 C19 1.375(13) . ? C15 C16 1.392(10) . ? C16 C17 1.371(14) . ? C17 C18 1.365(14) . ? C18 C19 1.384(11) . ? C36 C35 1.3900 . ? C36 C37 1.3900 . ? C35 C34 1.3900 . ? C34 C39 1.3900 . ? C39 C38 1.3900 . ? C38 C37 1.3900 . ? C52 C54 1.484(11) . ? C52 C74 1.544(5) . ? C59 C54 1.3900 . ? C59 C58 1.3900 . ? C54 C55 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C79 C74 1.3900 . ? C79 C78 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.3900 . ? C76 C77 1.3900 . ? C77 C78 1.3900 . ? C92 C94 1.530(9) . ? C92 C114 1.538(11) . ? C99 C98 1.3900 . ? C99 C94 1.3900 . ? C98 C97 1.3900 . ? C97 C96 1.3900 . ? C96 C95 1.3900 . ? C95 C94 1.3900 . ? C119 C118 1.3900 . ? C119 C114 1.3900 . ? C118 C117 1.3900 . ? C117 C116 1.3900 . ? C116 C115 1.3900 . ? C115 C114 1.3900 . ? C202 C203 1.525(15) . ? C202 C209 1.479(16) . ? C202 C210 1.55(2) . ? C203 C204 1.691(18) . ? C203 C208 1.623(16) . ? C203 C212 1.505(8) . ? C203 C214 1.589(13) . ? C203 C218 1.356(13) . ? C204 C205 1.37(2) . ? C205 C206 1.57(2) . ? C206 C207 1.50(2) . ? C206 C211 1.50(2) . ? C207 C208 1.35(2) . ? C209 C212 1.501(9) . ? C212 C220 1.420(11) . ? C214 C215 1.400(15) . ? C215 C216 1.639(18) . ? C216 C217 1.397(18) . ? C216 C221 1.437(17) . ? C217 C218 1.639(16) . ? C232 C233 1.519(6) . ? C232 C239 1.516(7) . ? C232 C240 1.512(6) . ? C233 C234 1.548(8) . ? C233 C238 1.485(10) . ? C234 C235 1.515(9) . ? C235 C236 1.499(7) . ? C236 C237 1.520(8) . ? C236 C241 1.498(7) . ? C237 C238 1.542(10) . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 7.6003 0.1046 0.0083 0.0252 0.9991 -0.0354 -7.6003 -0.1046 -0.0083 -0.0252 -0.9991 0.0354 -0.2200 -1.7260 -8.5604 0.0055 0.3370 0.9415 0.2200 1.7260 8.5604 -0.0055 -0.3370 -0.9415 0.0949 8.6888 -0.2014 0.9940 -0.0246 -0.1065 2.9356 0.3013 9.0499 -0.1744 0.0073 -0.9846 -2.9356 -0.3013 -9.0499 0.1744 -0.0073 0.9846 -0.0893 -8.6871 0.2186 -0.9942 0.0246 0.1046 6.3608 1.6048 7.5447 0.0156 0.5139 -0.8577 5.2027 6.5648 0.1459 0.7530 0.6441 -0.1346 1.0292 -0.4976 8.7948 -0.2627 -0.2287 -0.9374 0.5722 2.3331 -7.8465 0.4520 0.3902 0.8021 7.0000 4.0000 0.0000 0.4677 0.9000 -0.0891 0.0000 0.0000 -8.0000 0.1891 0.3336 0.8553