#------------------------------------------------------------------------------ #$Date: 2024-11-23 01:09:38 +0200 (Sat, 23 Nov 2024) $ #$Revision: 296072 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573255.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_1573255 loop_ _publ_author_name 'Chen, Zhe' 'Ouyang, Laofeng' 'Wang, Ning' 'Li, Weikang' 'Ke, Zhuofeng' _publ_section_title ; Remote C-H Bond Cooperation Strategy Enabled Silver Catalyzed Borrowing Hydrogen Reactions ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05486E _journal_year 2024 _chemical_formula_moiety '4(C10 H16 Ag N4), 4(F6 P)' _chemical_formula_sum 'C40 H64 Ag4 F24 N16 P4' _chemical_formula_weight 1780.43 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-12-03 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-03-25 deposited with the CCDC. 2024-11-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 111.597(5) _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 11.2729(13) _cell_length_b 21.486(2) _cell_length_c 6.9612(7) _cell_measurement_reflns_used 5930 _cell_measurement_temperature 150.00 _cell_measurement_theta_max 59.181 _cell_measurement_theta_min 4.082 _cell_volume 1567.7(3) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.00 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_reflns_av_R_equivalents 0.0663 _diffrn_reflns_av_unetI/netI 0.0421 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 7706 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 52.942 _diffrn_reflns_theta_max 52.942 _diffrn_reflns_theta_min 4.083 _diffrn_source_current 3.57 _diffrn_source_power 0.24947159999999996 _diffrn_source_voltage 69.88 _exptl_absorpt_coefficient_mu 8.057 _exptl_absorpt_correction_T_max 0.7516 _exptl_absorpt_correction_T_min 0.4983 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1694 before and 0.0941 after correction. The Ratio of minimum to maximum transmission is 0.6630. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.886 _exptl_crystal_description BLOCK _exptl_crystal_F_000 880 _exptl_crystal_size_max 0.05 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.938 _refine_diff_density_min -0.918 _refine_diff_density_rms 0.157 _refine_ls_extinction_coef 0.0014(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)' _refine_ls_goodness_of_fit_ref 1.145 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 105 _refine_ls_number_reflns 1385 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.145 _refine_ls_R_factor_all 0.0584 _refine_ls_R_factor_gt 0.0498 _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^)+(0.0919P)^2^+2.6239P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1459 _refine_ls_wR_factor_ref 0.1539 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1162 _reflns_number_total 1385 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05486e2.cif _cod_data_source_block b23110105a1132_0m _cod_database_code 1573255 _shelx_shelxl_version_number 2018/3 _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 0.794 _shelx_estimated_absorpt_t_min 0.689 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C00A(H00D), C00B(H00E) 2.b Idealised Me refined as rotating group: C009(H00A,H00B,H00C), C00C(H00F,H00G,H00H) ; _shelx_res_file ; TITL b23110105a1132_0m_a.res in C2/c b23110105a1132_0m.res created by SHELXL-2018/3 at 19:23:01 on 03-Dec-2023 REM Old TITL b23110105a1132_0m_a.res in C2/c REM SHELXT solution in C2/c: R1 0.189, Rweak 0.002, Alpha 0.029 REM 1.542 for 43 systematic absences, Orientation as input REM Formula found by SHELXT: Ag C12 F6 N2 P CELL 1.34138 11.2729 21.4862 6.9612 90 111.597 90 ZERR 1 0.0013 0.0021 0.0007 0 0.005 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC Ag C F N P H DISP Ag 0.0782 3.3823 26090.1 DISP C 0.0137 0.0067 57.1 DISP F 0.0583 0.04 317.7 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP P 0.2543 0.3332 2560.5 UNIT 4 40 24 16 4 64 L.S. 50 PLAN 1 SIZE 0.03 0.04 0.05 TEMP -123.15 CONF list 4 MORE -1 BOND $H fmap 2 acta SHEL 999 0.84 REM REM REM WGHT 0.091900 2.623900 EXTI 0.001365 FVAR 0.25366 AG01 1 0.500000 0.500000 0.500000 10.50000 0.07546 0.03608 = 0.05376 -0.00245 0.03884 -0.00632 P002 5 0.500000 0.143656 0.250000 10.50000 0.07737 0.03188 = 0.05716 0.00000 0.04430 0.00000 F003 3 0.395826 0.196198 0.154068 11.00000 0.11618 0.05539 = 0.07344 0.00439 0.03700 0.02653 F004 3 0.529526 0.144585 0.043391 11.00000 0.11927 0.08528 = 0.07525 -0.00995 0.07067 -0.00967 F005 3 0.394875 0.092008 0.154449 11.00000 0.10131 0.05267 = 0.11215 -0.01299 0.05002 -0.02388 N006 4 0.284219 0.401614 0.390648 11.00000 0.07339 0.03486 = 0.05177 -0.00191 0.03979 -0.00244 N7 4 0.466618 0.356920 0.480228 11.00000 0.07895 0.04072 = 0.04656 -0.00377 0.03989 -0.00568 C008 2 0.410523 0.413533 0.454621 11.00000 0.08148 0.03578 = 0.04393 0.00000 0.03902 0.00355 C009 2 0.186328 0.449430 0.346695 11.00000 0.06962 0.04464 = 0.06135 -0.00257 0.03562 -0.00209 AFIX 137 H00A 6 0.226344 0.490621 0.365540 11.00000 -1.50000 H00B 6 0.140432 0.444759 0.441139 11.00000 -1.50000 H00C 6 0.126298 0.445107 0.203811 11.00000 -1.50000 AFIX 0 C00A 2 0.262750 0.338743 0.374832 11.00000 0.08491 0.03937 = 0.05027 -0.00698 0.04178 -0.01087 AFIX 43 H00D 6 0.182110 0.318624 0.331834 11.00000 -1.20000 AFIX 0 C00B 2 0.376651 0.311041 0.431301 11.00000 0.09974 0.03559 = 0.05135 -0.00453 0.04989 -0.00403 AFIX 43 H00E 6 0.392115 0.267495 0.436430 11.00000 -1.20000 AFIX 0 C00C 2 0.604983 0.346824 0.550375 11.00000 0.08188 0.06034 = 0.04970 0.00321 0.04308 0.01007 AFIX 137 H00F 6 0.642937 0.378413 0.489056 11.00000 -1.50000 H00G 6 0.621755 0.305344 0.507554 11.00000 -1.50000 H00H 6 0.642567 0.349978 0.701315 11.00000 -1.50000 AFIX 0 HKLF 4 REM b23110105a1132_0m_a.res in C2/c REM wR2 = 0.1539, GooF = S = 1.145, Restrained GooF = 1.145 for all data REM R1 = 0.0498 for 1162 Fo > 4sig(Fo) and 0.0584 for all 1385 data REM 105 parameters refined using 0 restraints END WGHT 0.0886 2.9344 REM Highest difference peak 0.938, deepest hole -0.918, 1-sigma level 0.157 Q1 1 0.3881 0.5012 0.3608 11.00000 0.05 0.94 ; _shelx_res_checksum 42417 _shelx_hkl_file ; 4 0 0 569.62 46.81 4 0 0 539.63 46.90 4 0 0 514.61 46.76 4 0 0 649.00 47.36 4 0 0 606.41 46.89 6 0 0 276.35 21.18 6 0 0 240.16 20.47 6 0 0 245.59 20.64 6 0 0 233.18 20.29 8 0 0 405.98 37.57 8 0 0 435.25 37.35 8 0 0 491.73 37.14 8 0 0 487.65 38.26 10 0 0 144.02 12.84 12 0 0 6.64 2.35 1 -1 0 702.67 67.33 1 1 0 884.36 67.39 -1 1 0 886.74 67.52 1 1 0 829.19 67.39 -1 1 0 933.83 67.88 1 1 0 814.37 67.47 1 1 0 765.97 67.38 3 -1 0 899.48 75.72 3 -1 0 997.38 76.16 -3 -1 0 903.92 75.70 3 -1 0 959.09 75.51 3 -1 0 914.38 75.56 3 1 0 946.67 75.54 3 1 0 938.91 75.77 3 1 0 872.12 75.44 5 -1 0 461.73 41.62 5 -1 0 555.44 42.23 5 -1 0 540.05 41.83 5 -1 0 503.15 41.60 5 -1 0 589.72 42.04 5 -1 0 482.90 41.64 5 1 0 509.25 41.67 5 1 0 525.83 41.74 -5 1 0 437.66 42.13 -5 1 0 492.22 43.81 7 -1 0 119.30 10.40 7 -1 0 131.96 9.88 7 -1 0 131.28 11.05 7 -1 0 132.49 10.14 7 1 0 106.48 10.10 7 1 0 120.99 9.88 7 1 0 101.36 10.14 7 1 0 109.75 10.83 9 -1 0 83.49 7.94 9 -1 0 94.07 8.76 9 1 0 73.92 7.64 9 1 0 84.56 8.57 9 1 0 95.69 7.76 11 -1 0 5.55 2.33 11 -1 0 8.15 2.49 11 1 0 2.89 2.21 11 1 0 8.69 2.88 13 -1 0 17.26 2.95 13 1 0 9.76 2.73 2 -2 0 541.80 48.45 2 2 0 625.59 48.44 2 2 0 576.59 48.26 -2 2 0 633.52 48.59 -2 2 0 589.13 48.28 2 2 0 643.03 48.24 -2 2 0 581.16 49.43 2 2 0 558.01 48.24 4 -2 0 1079.19 85.10 -4 -2 0 881.22 84.92 4 -2 0 1114.78 84.75 4 -2 0 1016.99 84.64 4 -2 0 1106.38 85.10 4 2 0 962.99 84.69 4 2 0 968.88 84.57 4 2 0 1081.88 84.70 4 2 0 1137.17 85.06 -4 2 0 1067.06 85.15 6 -2 0 528.84 40.35 6 -2 0 463.07 39.82 6 -2 0 529.51 40.56 6 2 0 481.67 40.05 6 2 0 522.34 40.45 -6 2 0 422.52 46.23 6 2 0 450.72 39.69 6 2 0 473.21 39.90 8 -2 0 48.44 6.06 8 -2 0 51.62 5.34 8 -2 0 58.69 5.18 -8 2 0 -2.34 41.96 10 -2 0 45.26 5.44 10 -2 0 38.47 4.77 10 2 0 44.33 4.50 12 -2 0 7.41 2.48 12 2 0 10.67 2.71 1 -3 0 2408.01 206.56 1 -3 0 2533.99 205.90 -1 3 0 2657.63 206.66 -3 -3 0 2703.76 259.24 3 -3 0 3524.83 259.59 -3 3 0 3238.69 260.85 3 3 0 3222.12 259.37 -3 3 0 3457.12 259.71 3 3 0 3022.80 259.10 5 -3 0 703.97 62.84 5 -3 0 691.60 63.02 5 -3 0 884.07 63.53 5 -3 0 848.64 63.48 5 -3 0 874.83 63.57 -5 3 0 763.93 66.81 5 3 0 740.06 62.85 5 3 0 677.04 62.77 5 3 0 801.08 63.31 5 3 0 743.96 62.93 7 -3 0 544.36 44.20 7 -3 0 596.99 45.77 7 3 0 536.83 43.76 7 3 0 507.19 43.59 7 3 0 533.53 44.26 7 3 0 490.17 43.46 9 -3 0 116.05 11.57 9 -3 0 115.33 11.10 9 3 0 109.12 10.51 9 3 0 139.32 10.72 9 3 0 140.73 11.52 11 -3 0 34.94 4.77 11 -3 0 43.18 5.21 11 3 0 45.77 5.05 13 -3 0 1.06 2.18 13 3 0 4.31 2.66 -2 -4 0 205.93 17.29 2 -4 0 189.91 17.11 2 -4 0 244.66 18.05 2 -4 0 240.91 17.46 2 -4 0 211.21 17.45 2 -4 0 212.63 17.22 -2 4 0 225.17 17.35 -2 4 0 252.46 20.07 2 4 0 206.22 17.18 2 4 0 189.90 17.29 2 4 0 196.19 17.23 2 4 0 193.22 17.13 -2 4 0 231.27 17.24 2 4 0 177.55 17.25 4 -4 0 277.74 22.82 4 -4 0 256.13 22.39 4 -4 0 244.68 22.19 4 -4 0 253.45 22.62 4 -4 0 281.53 23.27 4 4 0 266.58 22.15 -4 4 0 276.87 26.19 4 4 0 291.41 22.26 4 4 0 263.72 22.12 4 4 0 302.70 22.55 6 -4 0 408.98 32.22 6 -4 0 363.98 32.72 6 -4 0 423.42 32.99 6 -4 0 383.37 32.82 6 4 0 404.73 32.61 6 4 0 389.59 32.18 6 4 0 375.76 32.00 6 4 0 400.59 32.05 -6 4 0 360.79 41.29 8 -4 0 45.51 4.79 8 4 0 41.24 3.67 8 4 0 43.79 3.86 -8 4 0 -4.40 68.79 8 4 0 35.44 4.08 8 4 0 41.21 4.84 10 -4 0 22.15 4.02 10 4 0 24.55 3.32 10 4 0 29.45 2.60 12 -4 0 3.46 3.24 12 4 0 11.81 2.76 12 4 0 8.38 2.64 1 -5 0 1592.94 129.45 1 -5 0 1357.27 127.73 -1 -5 0 1535.23 127.83 1 -5 0 1702.75 128.40 1 5 0 1683.46 127.60 3 -5 0 1190.72 97.98 -3 -5 0 1125.89 97.81 3 -5 0 1211.28 97.70 3 -5 0 1199.05 99.02 3 -5 0 1294.59 98.38 3 -5 0 1176.55 97.97 3 -5 0 1088.32 97.56 3 5 0 1226.11 97.72 3 5 0 1279.02 97.83 -3 5 0 1282.98 97.85 -3 5 0 1261.21 101.01 3 5 0 1130.36 97.58 -3 5 0 1156.87 97.71 3 5 0 1224.58 97.72 5 -5 0 370.45 33.55 5 -5 0 373.63 33.76 5 -5 0 441.56 33.38 5 -5 0 386.63 33.98 5 -5 0 438.33 34.50 5 5 0 393.13 33.17 5 5 0 421.76 33.36 5 5 0 430.85 33.63 5 5 0 408.45 33.21 7 -5 0 459.72 41.50 7 -5 0 428.79 41.40 7 -5 0 478.31 41.40 7 5 0 487.45 41.06 -7 5 0 445.55 59.93 7 5 0 511.43 40.51 7 5 0 545.02 40.62 7 5 0 570.95 41.23 9 -5 0 117.12 9.75 9 5 0 108.38 9.58 9 5 0 105.78 10.12 11 -5 0 24.92 3.73 11 5 0 26.24 4.46 13 -5 0 0.28 2.17 13 5 0 2.08 2.84 -2 -6 0 2313.62 182.90 2 -6 0 2468.88 183.00 2 -6 0 2507.93 183.71 2 -6 0 2037.20 182.60 2 -6 0 2302.95 185.13 2 -6 0 2245.21 182.87 2 6 0 2065.19 182.66 2 6 0 2307.57 182.75 2 6 0 2025.74 182.83 4 -6 0 1626.04 124.05 4 -6 0 1470.66 123.85 4 -6 0 1618.10 124.36 4 -6 0 1670.63 124.46 -4 6 0 1496.24 124.18 -4 6 0 1429.40 124.06 4 6 0 1490.18 124.07 -4 6 0 1701.38 127.74 4 6 0 1395.26 123.88 4 6 0 1395.73 124.13 6 -6 0 694.60 54.99 6 -6 0 697.74 55.37 6 -6 0 758.51 54.82 6 6 0 649.29 54.15 6 6 0 578.32 53.87 6 6 0 606.87 53.94 -6 6 0 659.82 64.78 6 6 0 662.10 54.38 8 -6 0 325.80 26.39 8 -6 0 283.94 26.26 8 6 0 321.73 25.93 8 6 0 316.20 25.62 8 6 0 295.82 25.29 10 -6 0 25.96 4.40 10 6 0 32.07 3.46 10 6 0 30.57 4.02 12 -6 0 3.08 2.38 12 -6 0 5.26 2.13 12 6 0 8.32 3.82 1 -7 0 1270.96 109.29 1 -7 0 1284.46 107.19 1 -7 0 1336.26 107.88 1 7 0 1369.55 106.80 3 -7 0 174.15 15.08 3 -7 0 179.92 15.21 -3 -7 0 170.27 15.60 3 -7 0 186.98 15.51 3 -7 0 162.47 19.65 3 -7 0 188.72 15.63 3 -7 0 197.74 17.12 -3 7 0 178.63 15.27 3 7 0 189.00 15.36 3 7 0 170.93 15.21 3 7 0 193.97 15.29 -3 7 0 206.12 15.51 3 7 0 196.71 15.15 5 -7 0 87.71 7.98 5 -7 0 93.83 7.43 5 -7 0 81.48 8.38 5 -7 0 79.94 9.45 5 -7 0 88.02 10.16 5 7 0 88.46 7.34 5 7 0 83.47 7.58 5 7 0 82.51 7.16 5 7 0 89.21 7.49 -5 7 0 96.38 17.53 7 -7 0 110.23 9.31 7 -7 0 88.41 9.92 7 7 0 107.32 9.52 7 7 0 113.43 9.36 -7 7 0 52.14 38.71 7 7 0 118.03 9.07 9 -7 0 41.50 6.23 9 -7 0 47.98 5.74 9 7 0 49.36 5.06 11 -7 0 13.06 2.99 11 7 0 10.21 2.50 13 -7 0 -0.40 1.90 0 -8 0 688.50 51.62 0 -8 0 550.65 51.27 0 8 0 645.06 51.24 2 -8 0 1969.16 154.29 2 -8 0 1821.58 154.02 2 -8 0 1706.87 153.80 2 -8 0 1877.92 157.23 2 -8 0 1947.67 155.18 2 8 0 1700.38 154.13 2 8 0 2013.53 153.99 2 8 0 1896.95 153.96 -2 8 0 2128.66 154.19 4 -8 0 1877.94 150.24 4 -8 0 1951.65 150.70 4 -8 0 1908.78 151.12 4 -8 0 1786.27 150.65 4 8 0 2134.24 150.38 -4 8 0 1655.03 150.27 -4 8 0 1632.79 150.47 6 -8 0 525.94 51.49 6 -8 0 640.71 50.00 6 -8 0 590.71 50.53 6 8 0 603.35 50.06 6 8 0 659.21 49.94 6 8 0 664.64 50.10 -6 8 0 547.01 63.53 8 -8 0 200.51 15.54 8 8 0 191.24 15.22 8 8 0 173.29 15.52 8 8 0 168.95 15.58 10 -8 0 23.69 3.96 10 -8 0 21.33 3.86 10 8 0 27.49 3.55 10 8 0 23.77 3.00 12 -8 0 5.07 2.18 12 -8 0 1.34 2.22 12 8 0 6.25 2.96 -1 -9 0 969.66 84.04 1 -9 0 970.42 87.25 1 -9 0 890.93 83.86 1 -9 0 1153.70 85.53 1 -9 0 1143.89 84.53 1 9 0 1078.98 84.12 -1 9 0 1055.01 84.21 -1 9 0 1005.78 83.81 -3 -9 0 646.92 54.29 -3 -9 0 645.79 54.18 3 -9 0 624.65 54.20 3 -9 0 734.78 56.49 3 -9 0 713.12 55.01 3 -9 0 684.13 54.57 3 -9 0 613.38 59.02 3 9 0 667.16 54.30 -3 9 0 731.02 54.67 3 9 0 663.07 54.41 -3 9 0 654.65 54.69 -3 9 0 639.45 54.40 3 9 0 652.59 54.57 -5 -9 0 1022.68 78.44 5 -9 0 1010.51 79.84 5 -9 0 1067.47 79.19 5 -9 0 830.59 80.23 5 9 0 913.89 78.70 5 9 0 944.59 78.74 7 -9 0 133.66 16.83 7 -9 0 162.73 14.63 -7 -9 0 149.44 13.08 7 9 0 168.37 13.43 7 9 0 169.34 13.21 7 9 0 154.98 13.37 9 -9 0 54.43 5.83 9 9 0 49.19 5.11 11 -9 0 10.45 2.92 11 -9 0 15.08 2.98 11 9 0 18.68 3.19 0 -10 0 838.77 63.87 0 -10 0 774.06 63.10 0 10 0 706.33 62.07 0 10 0 794.66 62.15 0 10 0 721.19 62.43 -2 -10 0 190.34 16.29 2 -10 0 181.58 16.19 2 -10 0 197.10 17.21 2 -10 0 196.70 23.96 2 -10 0 207.38 18.75 2 10 0 199.40 16.40 -2 10 0 218.79 16.45 2 10 0 176.28 16.72 -2 10 0 207.29 16.61 -2 10 0 214.46 16.38 2 10 0 192.75 16.37 4 -10 0 3.34 6.55 4 -10 0 9.63 1.66 4 -10 0 6.85 2.68 4 -10 0 14.21 12.56 4 -10 0 4.25 0.85 -4 -10 0 7.08 0.80 4 10 0 6.56 1.51 -4 10 0 3.38 1.50 4 10 0 6.42 1.36 -4 10 0 3.92 1.41 6 -10 0 15.82 2.77 6 -10 0 15.22 3.57 6 -10 0 12.35 6.66 -6 10 0 13.49 2.45 -8 -10 0 82.01 7.21 8 -10 0 81.92 8.11 8 10 0 88.64 7.68 10 -10 0 31.14 3.91 10 -10 0 25.98 4.20 10 10 0 25.54 3.27 12 -10 0 0.79 1.93 12 -10 0 -0.02 2.15 12 10 0 -1.61 3.72 -1 -11 0 1277.38 91.85 1 -11 0 987.89 94.10 1 -11 0 992.86 90.04 -1 -11 0 1015.16 90.41 1 -11 0 1264.51 92.32 -1 11 0 1105.34 89.96 -1 11 0 1179.67 90.68 1 11 0 1059.83 90.27 3 -11 0 643.22 56.24 3 -11 0 562.19 63.31 3 -11 0 619.85 58.46 -3 -11 0 723.45 56.20 3 -11 0 731.80 59.14 -3 11 0 653.02 56.22 3 11 0 745.36 56.57 3 11 0 710.16 56.16 -3 11 0 719.29 56.40 -3 11 0 732.38 56.53 5 -11 0 888.63 78.63 5 -11 0 992.58 77.77 -5 11 0 836.91 77.96 5 11 0 1080.33 77.58 7 -11 0 150.67 14.55 -7 -11 0 177.45 13.89 7 11 0 174.19 14.22 9 -11 0 42.60 16.58 9 -11 0 67.01 6.63 9 11 0 63.39 6.11 11 -11 0 18.93 3.20 0 -12 0 1219.39 110.57 0 -12 0 1359.69 108.08 0 12 0 1362.57 105.75 0 12 0 1259.32 106.14 2 -12 0 395.38 44.64 -2 -12 0 409.92 36.16 -2 -12 0 455.41 38.06 2 -12 0 404.14 35.82 2 -12 0 489.20 39.37 2 -12 0 380.35 35.88 2 12 0 391.10 36.42 -2 12 0 469.21 35.76 2 12 0 438.50 36.06 -2 12 0 485.64 36.02 -2 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4.83 1 5 7 1.40 3.88 3 -5 7 2.99 4.31 3 5 7 -0.34 5.67 12 -6 -7 -0.50 1.40 10 -6 -7 -0.47 1.52 -10 -6 7 -0.03 0.51 -10 6 7 -0.09 0.86 -10 6 7 1.11 0.60 8 -6 -7 0.40 1.01 -8 -6 7 0.55 0.46 -8 6 7 0.42 0.71 -8 6 7 1.14 0.54 -6 -6 7 0.10 0.44 -6 6 7 0.98 0.78 -6 6 7 1.08 0.54 -4 -6 7 3.15 0.59 -4 6 7 1.44 0.95 -4 6 7 2.45 0.62 -4 6 7 1.71 3.12 -2 -6 7 2.10 0.53 -2 6 7 1.98 0.84 -2 6 7 -0.47 3.16 -2 6 7 1.37 0.95 0 -6 7 -0.12 0.48 0 -6 7 -1.71 3.86 0 6 7 -1.78 3.44 2 -6 7 0.45 4.27 2 -6 7 1.40 0.62 2 6 7 -1.68 5.32 2 6 7 6.01 3.98 11 -7 -7 -0.13 1.75 -11 -7 7 1.45 0.96 -11 7 7 0.02 0.89 -11 7 7 1.03 0.59 9 -7 -7 2.21 1.28 -9 7 7 3.87 0.91 -9 7 7 3.51 0.69 -7 -7 7 0.67 0.49 -7 7 7 1.36 0.87 -7 7 7 1.01 0.56 -5 -7 7 0.50 0.46 -5 7 7 0.79 0.58 -5 7 7 3.40 3.51 -5 7 7 0.46 0.79 -3 -7 7 1.06 0.42 -3 7 7 1.20 0.64 -3 7 7 0.17 3.00 -3 7 7 0.78 0.91 -1 -7 7 1.99 0.58 -1 -7 7 1.04 4.06 -1 7 7 2.61 3.05 1 -7 7 -0.20 0.50 1 -7 7 -2.88 4.18 1 7 7 -2.26 4.49 1 7 7 -3.49 5.08 3 -7 7 0.90 5.11 3 7 7 0.27 5.18 3 7 7 -1.12 6.87 10 -8 -7 -0.06 1.14 -10 -8 7 0.13 0.49 -10 8 7 0.32 0.52 -10 8 7 1.59 0.86 -8 -8 7 0.68 0.49 -8 8 7 -0.08 0.69 -8 8 7 0.08 0.54 -6 -8 7 18.80 1.62 -6 8 7 15.86 2.08 -6 8 7 13.20 1.58 -4 -8 7 3.91 0.62 -4 8 7 3.37 1.05 -4 8 7 5.50 1.26 -4 8 7 1.59 3.35 -2 -8 7 -0.19 0.44 -2 8 7 2.25 3.03 -2 8 7 0.14 0.93 0 -8 7 -5.96 4.30 0 -8 7 -0.49 0.48 0 8 7 -0.01 4.91 0 8 7 0.58 3.06 2 -8 7 -0.47 4.52 2 8 7 -1.05 4.27 2 8 7 -3.35 6.83 11 -9 -7 23.87 3.85 -11 9 7 24.99 2.26 -11 9 7 25.11 2.55 -9 -9 7 15.28 1.72 -9 9 7 15.28 1.78 -9 9 7 11.99 1.55 -7 -9 7 1.45 0.51 -7 9 7 0.85 0.62 -7 9 7 1.29 0.87 -5 -9 7 11.80 1.19 -5 9 7 13.84 4.51 -5 9 7 9.23 1.37 -5 9 7 12.97 1.65 -3 -9 7 10.76 1.08 -3 9 7 8.23 1.53 -3 9 7 7.58 3.47 -1 -9 7 13.75 5.28 -1 -9 7 18.77 1.61 -1 9 7 13.72 3.75 1 -9 7 3.83 4.94 1 -9 7 0.57 0.66 1 9 7 -0.73 6.11 1 9 7 0.86 3.36 -10 -10 7 0.02 0.55 -10 10 7 0.19 0.76 -10 10 7 0.08 0.78 -8 -10 7 1.59 0.53 -8 10 7 1.19 0.81 -8 10 7 2.29 0.95 -6 -10 7 3.17 0.60 -6 10 7 2.05 0.84 -4 -10 7 0.64 0.48 -4 10 7 2.28 1.01 -4 10 7 1.02 3.41 -2 -10 7 0.99 0.50 -2 -10 7 0.78 4.89 -2 10 7 1.57 1.06 -2 10 7 1.33 3.11 0 -10 7 -2.47 6.31 0 -10 7 0.21 0.48 0 10 7 2.37 6.29 0 10 7 -2.89 4.79 2 -10 7 1.21 5.38 2 10 7 9.95 3.93 -9 -11 7 10.06 1.22 -9 11 7 9.27 1.43 -7 -11 7 -0.22 0.45 -7 11 7 -0.22 0.73 -5 -11 7 -0.41 0.43 -5 11 7 -2.58 3.44 -5 11 7 0.37 0.79 -3 -11 7 2.66 5.71 -3 11 7 -0.04 0.92 -3 11 7 1.96 3.32 -1 -11 7 5.05 0.71 -1 -11 7 3.98 6.50 -1 11 7 5.30 7.20 -1 11 7 -1.03 3.15 1 -11 7 -2.35 8.04 1 -11 7 2.26 0.60 1 11 7 6.80 3.60 -10 12 7 -1.05 0.79 -8 -12 7 0.59 0.49 -8 12 7 0.04 0.73 -6 -12 7 7.70 1.00 -6 12 7 9.56 1.47 -4 -12 7 3.73 0.60 -4 12 7 2.57 1.06 -4 12 7 2.45 3.50 -2 -12 7 -0.11 0.47 -2 12 7 0.60 3.13 -2 12 7 -1.04 1.05 0 -12 7 3.17 0.65 0 12 7 2.69 3.40 -9 13 7 1.19 1.20 -7 -13 7 10.40 1.26 -7 13 7 11.41 1.56 -5 -13 7 1.77 0.63 -5 13 7 2.46 1.01 -5 13 7 2.43 3.71 -3 -13 7 2.16 0.59 -3 13 7 2.19 1.10 -3 13 7 -0.60 3.74 -1 -13 7 0.50 0.54 -1 13 7 2.84 3.17 1 13 7 -2.50 3.37 -8 14 7 -0.17 0.82 -6 -14 7 1.20 0.55 -6 14 7 0.45 0.85 -6 14 7 3.33 3.79 -4 -14 7 0.41 0.51 -4 14 7 0.03 1.07 -4 14 7 -1.34 3.62 -2 -14 7 -0.82 0.53 -2 14 7 -5.06 3.04 0 14 7 4.67 3.59 -7 15 7 1.68 1.09 -5 -15 7 -1.04 1.12 -5 15 7 1.39 3.57 -5 15 7 1.11 1.01 -3 -15 7 2.58 0.66 -3 15 7 0.23 1.18 -3 15 7 -2.21 3.23 -1 -15 7 1.20 0.65 -1 15 7 -1.97 3.85 -6 16 7 0.45 1.08 -6 16 7 1.03 4.15 -4 -16 7 4.75 0.98 -4 16 7 1.69 1.77 -4 16 7 4.70 4.54 -2 -16 7 -0.71 0.71 -2 16 7 0.44 3.38 -10 0 8 80.79 6.74 -8 0 8 175.98 14.59 -6 0 8 128.80 12.76 -6 0 8 167.96 12.30 -4 0 8 294.31 23.98 -2 0 8 23.84 2.29 0 0 8 8.54 5.48 0 0 8 18.68 1.87 -9 -1 8 22.16 2.02 -9 1 8 20.73 2.01 -7 -1 8 31.32 2.78 -7 1 8 33.09 2.79 -7 1 8 28.24 3.45 -5 -1 8 94.46 7.70 -5 1 8 91.76 7.69 -3 -1 8 68.73 5.58 -3 1 8 65.36 5.58 -1 -1 8 18.31 6.05 -1 -1 8 20.95 1.82 -1 1 8 17.37 1.85 1 -1 8 -3.04 5.09 1 1 8 6.25 5.31 -10 -2 8 48.06 4.04 -10 2 8 46.65 4.11 -8 2 8 54.80 4.57 -8 2 8 51.27 4.90 -6 -2 8 40.02 3.42 -6 2 8 40.92 3.42 -6 2 8 37.44 3.89 -4 -2 8 44.18 3.71 -4 2 8 47.15 3.72 -4 2 8 37.74 4.25 -2 -2 8 28.07 2.73 -2 2 8 30.41 2.60 0 -2 8 4.82 5.32 0 -2 8 8.71 1.48 0 2 8 12.15 5.72 -9 -3 8 135.67 10.83 -9 3 8 125.14 11.32 -9 3 8 132.97 10.83 -7 -3 8 189.67 15.12 -7 3 8 204.83 15.18 -7 3 8 157.15 15.55 -5 -3 8 40.38 3.18 -5 3 8 36.01 3.19 -5 3 8 32.60 3.69 -3 -3 8 27.59 2.23 -3 3 8 20.62 2.46 -1 -3 8 17.66 5.56 -1 3 8 15.38 5.86 1 -3 8 4.05 5.51 1 3 8 2.78 5.78 -10 -4 8 33.46 2.82 -10 4 8 28.30 2.64 -10 4 8 22.46 3.88 -8 -4 8 13.73 1.42 -8 4 8 12.26 2.06 -8 4 8 12.69 1.45 -6 -4 8 24.74 2.12 -6 4 8 23.43 2.17 -6 4 8 19.41 2.63 -4 -4 8 2.53 0.57 -4 4 8 0.30 1.15 -4 4 8 0.50 0.80 -2 -4 8 20.19 1.97 0 -4 8 2.98 5.14 0 -4 8 4.36 1.16 0 4 8 2.50 5.75 -9 -5 8 45.08 3.74 -9 5 8 43.37 3.78 -9 5 8 41.14 4.44 -7 -5 8 64.59 5.93 -7 5 8 73.10 5.82 -7 5 8 70.22 6.19 -5 -5 8 57.96 4.78 -5 5 8 57.05 4.85 -5 5 8 56.35 5.29 -3 -5 8 44.38 3.79 -1 -5 8 12.33 5.45 -1 5 8 7.58 5.72 -8 -6 8 107.24 8.69 -8 6 8 101.98 8.98 -8 6 8 106.30 8.70 -6 6 8 109.37 8.53 -6 6 8 95.20 9.27 -4 -6 8 110.26 9.08 -2 -6 8 51.87 4.35 0 -6 8 5.32 5.60 0 6 8 7.04 6.72 -9 7 8 31.07 3.35 -9 7 8 33.38 2.95 -7 -7 8 34.68 2.89 -7 7 8 30.72 2.96 -7 7 8 33.50 3.33 -5 -7 8 37.02 3.32 -5 7 8 36.32 3.92 -3 -7 8 24.27 2.17 -1 -7 8 2.61 6.08 -1 7 8 3.48 6.94 -8 -8 8 114.70 8.86 -8 8 8 113.61 9.18 -8 8 8 92.31 9.06 -6 -8 8 79.61 6.37 -6 8 8 73.28 6.76 -4 -8 8 48.92 3.72 -4 8 8 36.16 4.25 -2 -8 8 59.53 4.96 -7 -9 8 48.68 4.21 -7 9 8 51.88 4.61 -5 -9 8 52.97 4.22 -5 9 8 45.90 4.70 -3 -9 8 43.38 3.67 -1 -9 8 8.47 7.68 -1 -9 8 17.65 1.64 -8 -10 8 11.00 1.34 -8 10 8 11.63 1.69 -6 -10 8 19.57 1.79 -6 10 8 16.49 2.36 -4 -10 8 11.08 1.25 -2 -10 8 4.10 0.79 -7 -11 8 32.86 2.73 -7 11 8 27.17 3.14 -5 -11 8 88.75 6.76 -5 11 8 72.04 7.12 -3 -11 8 56.02 4.71 -4 -12 8 54.50 4.13 -4 12 8 40.48 4.64 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7516 _exptl_absorpt_correction_T_min 0.4983 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.34150 11.298 21.633 6.950 90.165 111.623 89.850 ) _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' 4 0 0 569.62 46.81 4 0 0 539.63 46.90 4 0 0 514.61 46.76 4 0 0 649.00 47.36 4 0 0 606.41 46.89 6 0 0 276.35 21.18 6 0 0 240.16 20.47 6 0 0 245.59 20.64 6 0 0 233.18 20.29 8 0 0 405.98 37.57 8 0 0 435.25 37.35 8 0 0 491.73 37.14 8 0 0 487.65 38.26 10 0 0 144.02 12.84 12 0 0 6.64 2.35 1 -1 0 702.67 67.33 1 1 0 884.36 67.39 -1 1 0 886.74 67.52 1 1 0 829.19 67.39 -1 1 0 933.83 67.88 1 1 0 814.37 67.47 1 1 0 765.97 67.38 3 -1 0 899.48 75.72 3 -1 0 997.38 76.16 -3 -1 0 903.92 75.70 3 -1 0 959.09 75.51 3 -1 0 914.38 75.56 3 1 0 946.67 75.54 3 1 0 938.91 75.77 3 1 0 872.12 75.44 5 -1 0 461.73 41.62 5 -1 0 555.44 42.23 5 -1 0 540.05 41.83 5 -1 0 503.15 41.60 5 -1 0 589.72 42.04 5 -1 0 482.90 41.64 5 1 0 509.25 41.67 5 1 0 525.83 41.74 -5 1 0 437.66 42.13 -5 1 0 492.22 43.81 7 -1 0 119.30 10.40 7 -1 0 131.96 9.88 7 -1 0 131.28 11.05 7 -1 0 132.49 10.14 7 1 0 106.48 10.10 7 1 0 120.99 9.88 7 1 0 101.36 10.14 7 1 0 109.75 10.83 9 -1 0 83.49 7.94 9 -1 0 94.07 8.76 9 1 0 73.92 7.64 9 1 0 84.56 8.57 9 1 0 95.69 7.76 11 -1 0 5.55 2.33 11 -1 0 8.15 2.49 11 1 0 2.89 2.21 11 1 0 8.69 2.88 13 -1 0 17.26 2.95 13 1 0 9.76 2.73 2 -2 0 541.80 48.45 2 2 0 625.59 48.44 2 2 0 576.59 48.26 -2 2 0 633.52 48.59 -2 2 0 589.13 48.28 2 2 0 643.03 48.24 -2 2 0 581.16 49.43 2 2 0 558.01 48.24 4 -2 0 1079.19 85.10 -4 -2 0 881.22 84.92 4 -2 0 1114.78 84.75 4 -2 0 1016.99 84.64 4 -2 0 1106.38 85.10 4 2 0 962.99 84.69 4 2 0 968.88 84.57 4 2 0 1081.88 84.70 4 2 0 1137.17 85.06 -4 2 0 1067.06 85.15 6 -2 0 528.84 40.35 6 -2 0 463.07 39.82 6 -2 0 529.51 40.56 6 2 0 481.67 40.05 6 2 0 522.34 40.45 -6 2 0 422.52 46.23 6 2 0 450.72 39.69 6 2 0 473.21 39.90 8 -2 0 48.44 6.06 8 -2 0 51.62 5.34 8 -2 0 58.69 5.18 -8 2 0 -2.34 41.96 10 -2 0 45.26 5.44 10 -2 0 38.47 4.77 10 2 0 44.33 4.50 12 -2 0 7.41 2.48 12 2 0 10.67 2.71 1 -3 0 2408.01 206.56 1 -3 0 2533.99 205.90 -1 3 0 2657.63 206.66 -3 -3 0 2703.76 259.24 3 -3 0 3524.83 259.59 -3 3 0 3238.69 260.85 3 3 0 3222.12 259.37 -3 3 0 3457.12 259.71 3 3 0 3022.80 259.10 5 -3 0 703.97 62.84 5 -3 0 691.60 63.02 5 -3 0 884.07 63.53 5 -3 0 848.64 63.48 5 -3 0 874.83 63.57 -5 3 0 763.93 66.81 5 3 0 740.06 62.85 5 3 0 677.04 62.77 5 3 0 801.08 63.31 5 3 0 743.96 62.93 7 -3 0 544.36 44.20 7 -3 0 596.99 45.77 7 3 0 536.83 43.76 7 3 0 507.19 43.59 7 3 0 533.53 44.26 7 3 0 490.17 43.46 9 -3 0 116.05 11.57 9 -3 0 115.33 11.10 9 3 0 109.12 10.51 9 3 0 139.32 10.72 9 3 0 140.73 11.52 11 -3 0 34.94 4.77 11 -3 0 43.18 5.21 11 3 0 45.77 5.05 13 -3 0 1.06 2.18 13 3 0 4.31 2.66 -2 -4 0 205.93 17.29 2 -4 0 189.91 17.11 2 -4 0 244.66 18.05 2 -4 0 240.91 17.46 2 -4 0 211.21 17.45 2 -4 0 212.63 17.22 -2 4 0 225.17 17.35 -2 4 0 252.46 20.07 2 4 0 206.22 17.18 2 4 0 189.90 17.29 2 4 0 196.19 17.23 2 4 0 193.22 17.13 -2 4 0 231.27 17.24 2 4 0 177.55 17.25 4 -4 0 277.74 22.82 4 -4 0 256.13 22.39 4 -4 0 244.68 22.19 4 -4 0 253.45 22.62 4 -4 0 281.53 23.27 4 4 0 266.58 22.15 -4 4 0 276.87 26.19 4 4 0 291.41 22.26 4 4 0 263.72 22.12 4 4 0 302.70 22.55 6 -4 0 408.98 32.22 6 -4 0 363.98 32.72 6 -4 0 423.42 32.99 6 -4 0 383.37 32.82 6 4 0 404.73 32.61 6 4 0 389.59 32.18 6 4 0 375.76 32.00 6 4 0 400.59 32.05 -6 4 0 360.79 41.29 8 -4 0 45.51 4.79 8 4 0 41.24 3.67 8 4 0 43.79 3.86 -8 4 0 -4.40 68.79 8 4 0 35.44 4.08 8 4 0 41.21 4.84 10 -4 0 22.15 4.02 10 4 0 24.55 3.32 10 4 0 29.45 2.60 12 -4 0 3.46 3.24 12 4 0 11.81 2.76 12 4 0 8.38 2.64 1 -5 0 1592.94 129.45 1 -5 0 1357.27 127.73 -1 -5 0 1535.23 127.83 1 -5 0 1702.75 128.40 1 5 0 1683.46 127.60 3 -5 0 1190.72 97.98 -3 -5 0 1125.89 97.81 3 -5 0 1211.28 97.70 3 -5 0 1199.05 99.02 3 -5 0 1294.59 98.38 3 -5 0 1176.55 97.97 3 -5 0 1088.32 97.56 3 5 0 1226.11 97.72 3 5 0 1279.02 97.83 -3 5 0 1282.98 97.85 -3 5 0 1261.21 101.01 3 5 0 1130.36 97.58 -3 5 0 1156.87 97.71 3 5 0 1224.58 97.72 5 -5 0 370.45 33.55 5 -5 0 373.63 33.76 5 -5 0 441.56 33.38 5 -5 0 386.63 33.98 5 -5 0 438.33 34.50 5 5 0 393.13 33.17 5 5 0 421.76 33.36 5 5 0 430.85 33.63 5 5 0 408.45 33.21 7 -5 0 459.72 41.50 7 -5 0 428.79 41.40 7 -5 0 478.31 41.40 7 5 0 487.45 41.06 -7 5 0 445.55 59.93 7 5 0 511.43 40.51 7 5 0 545.02 40.62 7 5 0 570.95 41.23 9 -5 0 117.12 9.75 9 5 0 108.38 9.58 9 5 0 105.78 10.12 11 -5 0 24.92 3.73 11 5 0 26.24 4.46 13 -5 0 0.28 2.17 13 5 0 2.08 2.84 -2 -6 0 2313.62 182.90 2 -6 0 2468.88 183.00 2 -6 0 2507.93 183.71 2 -6 0 2037.20 182.60 2 -6 0 2302.95 185.13 2 -6 0 2245.21 182.87 2 6 0 2065.19 182.66 2 6 0 2307.57 182.75 2 6 0 2025.74 182.83 4 -6 0 1626.04 124.05 4 -6 0 1470.66 123.85 4 -6 0 1618.10 124.36 4 -6 0 1670.63 124.46 -4 6 0 1496.24 124.18 -4 6 0 1429.40 124.06 4 6 0 1490.18 124.07 -4 6 0 1701.38 127.74 4 6 0 1395.26 123.88 4 6 0 1395.73 124.13 6 -6 0 694.60 54.99 6 -6 0 697.74 55.37 6 -6 0 758.51 54.82 6 6 0 649.29 54.15 6 6 0 578.32 53.87 6 6 0 606.87 53.94 -6 6 0 659.82 64.78 6 6 0 662.10 54.38 8 -6 0 325.80 26.39 8 -6 0 283.94 26.26 8 6 0 321.73 25.93 8 6 0 316.20 25.62 8 6 0 295.82 25.29 10 -6 0 25.96 4.40 10 6 0 32.07 3.46 10 6 0 30.57 4.02 12 -6 0 3.08 2.38 12 -6 0 5.26 2.13 12 6 0 8.32 3.82 1 -7 0 1270.96 109.29 1 -7 0 1284.46 107.19 1 -7 0 1336.26 107.88 1 7 0 1369.55 106.80 3 -7 0 174.15 15.08 3 -7 0 179.92 15.21 -3 -7 0 170.27 15.60 3 -7 0 186.98 15.51 3 -7 0 162.47 19.65 3 -7 0 188.72 15.63 3 -7 0 197.74 17.12 -3 7 0 178.63 15.27 3 7 0 189.00 15.36 3 7 0 170.93 15.21 3 7 0 193.97 15.29 -3 7 0 206.12 15.51 3 7 0 196.71 15.15 5 -7 0 87.71 7.98 5 -7 0 93.83 7.43 5 -7 0 81.48 8.38 5 -7 0 79.94 9.45 5 -7 0 88.02 10.16 5 7 0 88.46 7.34 5 7 0 83.47 7.58 5 7 0 82.51 7.16 5 7 0 89.21 7.49 -5 7 0 96.38 17.53 7 -7 0 110.23 9.31 7 -7 0 88.41 9.92 7 7 0 107.32 9.52 7 7 0 113.43 9.36 -7 7 0 52.14 38.71 7 7 0 118.03 9.07 9 -7 0 41.50 6.23 9 -7 0 47.98 5.74 9 7 0 49.36 5.06 11 -7 0 13.06 2.99 11 7 0 10.21 2.50 13 -7 0 -0.40 1.90 0 -8 0 688.50 51.62 0 -8 0 550.65 51.27 0 8 0 645.06 51.24 2 -8 0 1969.16 154.29 2 -8 0 1821.58 154.02 2 -8 0 1706.87 153.80 2 -8 0 1877.92 157.23 2 -8 0 1947.67 155.18 2 8 0 1700.38 154.13 2 8 0 2013.53 153.99 2 8 0 1896.95 153.96 -2 8 0 2128.66 154.19 4 -8 0 1877.94 150.24 4 -8 0 1951.65 150.70 4 -8 0 1908.78 151.12 4 -8 0 1786.27 150.65 4 8 0 2134.24 150.38 -4 8 0 1655.03 150.27 -4 8 0 1632.79 150.47 6 -8 0 525.94 51.49 6 -8 0 640.71 50.00 6 -8 0 590.71 50.53 6 8 0 603.35 50.06 6 8 0 659.21 49.94 6 8 0 664.64 50.10 -6 8 0 547.01 63.53 8 -8 0 200.51 15.54 8 8 0 191.24 15.22 8 8 0 173.29 15.52 8 8 0 168.95 15.58 10 -8 0 23.69 3.96 10 -8 0 21.33 3.86 10 8 0 27.49 3.55 10 8 0 23.77 3.00 12 -8 0 5.07 2.18 12 -8 0 1.34 2.22 12 8 0 6.25 2.96 -1 -9 0 969.66 84.04 1 -9 0 970.42 87.25 1 -9 0 890.93 83.86 1 -9 0 1153.70 85.53 1 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6 144.40 12.46 -7 13 6 160.84 12.68 -5 -13 6 144.69 12.25 -5 13 6 155.31 12.50 -3 -13 6 189.92 15.83 3 -13 -6 195.72 16.64 -3 13 6 186.96 17.16 -3 13 6 202.86 16.12 -1 13 6 136.45 13.91 1 -13 6 74.37 5.84 1 13 6 63.32 7.18 3 -13 6 -0.28 4.21 3 13 6 0.64 2.74 -10 14 6 30.87 2.86 -8 14 6 45.39 4.03 -6 -14 6 104.75 8.90 -6 14 6 112.41 9.13 -4 -14 6 103.00 7.45 -4 14 6 74.17 7.76 2 -14 -6 71.24 7.12 -2 -14 6 73.60 6.02 -2 14 6 78.48 8.13 -2 14 6 69.80 6.41 0 -14 6 46.55 3.68 0 14 6 36.08 5.41 2 14 6 4.43 2.82 -9 15 6 95.93 8.07 -7 15 6 84.76 7.19 -5 -15 6 197.09 17.07 -5 15 6 222.41 17.31 3 -15 -6 75.37 6.94 -3 -15 6 67.40 5.90 -3 15 6 74.25 6.27 -3 15 6 70.85 7.61 1 -15 -6 110.26 9.79 -1 -15 6 112.32 8.82 -1 15 6 99.82 9.22 -1 15 6 106.50 10.18 1 15 6 33.22 5.79 3 -15 6 0.89 4.87 3 15 6 14.00 3.39 -8 16 6 45.90 4.06 -6 16 6 119.10 9.96 -4 -16 6 46.68 4.10 4 -16 -6 47.72 5.17 -4 16 6 47.17 6.09 -4 16 6 53.77 4.45 2 -16 -6 43.41 4.90 -2 -16 6 45.82 3.73 -2 16 6 41.58 4.17 -2 16 6 46.05 5.68 0 -16 6 32.56 2.95 0 16 6 39.87 5.15 2 16 6 6.64 3.17 -9 17 6 42.29 3.81 -7 17 6 30.05 2.84 -5 17 6 18.36 2.40 -3 -17 6 10.03 1.23 3 -17 -6 7.41 1.95 -3 17 6 10.77 1.87 -3 17 6 8.85 3.77 1 -17 -6 10.04 2.61 -1 -17 6 15.25 1.48 -1 17 6 17.55 5.01 1 17 6 12.87 3.44 -8 18 6 68.93 5.91 -6 18 6 99.78 8.41 -4 18 6 53.36 6.68 -4 18 6 49.04 4.57 2 -18 -6 22.15 3.44 -2 18 6 15.68 2.61 -2 18 6 24.56 4.21 0 18 6 29.10 4.61 -7 19 6 50.92 4.81 -5 19 6 17.46 3.73 -5 19 6 15.45 2.20 3 -19 -6 53.15 5.20 -3 19 6 45.82 4.68 -3 19 6 48.47 5.95 -1 19 6 7.45 3.84 -4 20 6 34.04 5.67 -2 20 6 29.82 4.92 12 0 -7 0.67 1.16 -12 0 7 0.79 0.88 10 0 -7 -0.33 0.96 -10 0 7 -0.14 0.88 -10 0 7 -0.53 0.45 -8 0 7 -0.40 0.86 -8 0 7 0.23 0.48 -6 0 7 0.15 0.46 -6 0 7 -0.03 0.79 -4 0 7 -0.42 0.45 -4 0 7 -0.93 0.76 -2 0 7 -0.68 0.40 0 0 7 0.68 0.60 2 0 7 -1.96 1.11 2 0 7 -5.96 4.28 4 0 7 4.38 4.57 -11 -1 7 -0.01 0.53 11 -1 -7 0.03 1.21 -11 1 7 0.43 0.98 -11 1 7 1.06 0.67 -9 -1 7 15.08 2.09 9 -1 -7 16.34 2.34 -9 -1 7 19.42 1.72 -9 1 7 15.80 1.99 -9 1 7 21.16 1.74 -7 -1 7 6.90 1.22 -7 -1 7 7.86 1.00 -7 1 7 8.55 1.02 -7 1 7 8.86 1.28 -5 -1 7 26.99 2.89 -5 -1 7 30.47 2.59 -5 1 7 30.27 2.89 -5 1 7 29.94 2.59 -3 -1 7 14.33 1.94 -3 -1 7 16.36 1.44 -3 1 7 12.98 1.89 -3 1 7 14.70 1.44 -1 -1 7 0.22 0.46 -1 1 7 -0.45 0.47 1 -1 7 0.31 0.58 1 -1 7 -2.45 3.95 1 1 7 0.11 3.98 1 1 7 0.15 0.60 3 -1 7 1.25 4.48 3 1 7 3.42 4.61 12 -2 -7 5.42 1.51 -12 -2 7 5.18 0.84 -12 2 7 7.68 0.98 10 -2 -7 0.10 1.03 -10 -2 7 0.40 0.51 -10 2 7 0.15 0.79 -10 2 7 0.15 0.50 -8 -2 7 0.26 0.43 -8 2 7 0.12 1.22 -8 2 7 0.51 0.50 -6 -2 7 5.05 1.16 -6 -2 7 6.97 0.89 -6 2 7 5.97 1.13 -6 2 7 7.48 0.89 -4 -2 7 1.21 0.91 -4 -2 7 0.11 0.44 -4 2 7 2.27 0.56 -4 2 7 0.81 0.82 -2 -2 7 11.35 1.08 -2 2 7 7.77 1.58 -2 2 7 10.12 1.08 0 -2 7 -0.21 0.54 0 2 7 -0.06 0.53 2 -2 7 5.92 0.91 2 -2 7 5.29 4.72 2 2 7 2.59 4.63 4 -2 7 2.47 4.32 4 2 7 0.44 4.76 -11 -3 7 0.36 0.50 11 -3 -7 -0.55 1.11 -11 3 7 0.50 0.89 -11 3 7 -0.60 0.51 -9 -3 7 9.20 0.96 9 -3 -7 4.23 1.27 -9 3 7 6.84 0.95 -9 3 7 6.59 1.19 -7 -3 7 0.68 0.48 -7 3 7 1.11 0.82 -7 3 7 0.79 0.47 -5 -3 7 11.68 1.13 -5 -3 7 9.42 1.53 -5 3 7 8.91 1.12 -5 3 7 10.72 1.53 -3 -3 7 3.49 0.59 -3 3 7 3.01 0.61 -3 3 7 1.30 0.97 -1 -3 7 0.81 0.49 -1 3 7 0.33 0.53 -1 3 7 0.53 4.91 1 -3 7 0.45 0.56 1 -3 7 0.34 4.36 1 3 7 0.74 4.37 1 3 7 -1.07 0.71 3 -3 7 -1.84 4.01 3 3 7 -3.17 4.75 12 -4 -7 2.51 1.53 -12 -4 7 2.71 0.65 -12 4 7 2.54 0.71 -12 4 7 0.42 1.10 10 -4 -7 0.28 1.03 -10 -4 7 1.83 0.50 -10 4 7 1.46 0.56 -10 4 7 0.68 0.89 -8 -4 7 4.53 0.96 8 -4 -7 1.56 1.17 -8 4 7 1.85 0.95 -8 4 7 4.44 0.85 -6 -4 7 1.24 0.48 -6 4 7 3.69 4.26 -6 4 7 0.56 0.46 -6 4 7 0.14 0.71 -4 -4 7 6.39 0.80 -4 4 7 3.61 1.03 -4 4 7 3.52 3.37 -4 4 7 4.82 0.74 -2 -4 7 0.76 0.46 -2 4 7 0.88 0.89 -2 4 7 1.28 0.50 -2 4 7 1.56 3.12 0 -4 7 -2.87 3.74 0 -4 7 0.20 0.51 0 4 7 -0.28 0.63 0 4 7 -4.14 3.46 2 -4 7 2.96 4.35 2 -4 7 0.59 0.68 2 4 7 -1.39 5.15 11 -5 -7 8.73 2.00 -11 -5 7 14.62 1.30 -11 5 7 9.46 1.66 -11 5 7 13.84 1.33 -9 -5 7 47.42 3.62 9 -5 -7 33.96 4.13 -9 5 7 42.40 3.60 -9 5 7 44.27 3.87 -7 -5 7 0.20 0.45 -7 5 7 0.51 0.52 -7 5 7 0.26 0.74 -5 -5 7 1.84 0.50 -5 5 7 2.19 0.58 -5 5 7 4.76 3.45 -5 5 7 0.12 0.75 -3 -5 7 0.40 0.39 -3 5 7 1.09 2.88 -3 5 7 0.90 0.87 -3 5 7 0.10 0.50 -1 -5 7 1.62 0.65 -1 5 7 0.95 0.89 -1 5 7 1.23 4.43 1 -5 7 0.30 0.53 1 -5 7 -1.32 4.00 1 5 7 0.90 4.83 1 5 7 1.40 3.88 3 -5 7 2.99 4.31 3 5 7 -0.34 5.67 12 -6 -7 -0.50 1.40 10 -6 -7 -0.47 1.52 -10 -6 7 -0.03 0.51 -10 6 7 -0.09 0.86 -10 6 7 1.11 0.60 8 -6 -7 0.40 1.01 -8 -6 7 0.55 0.46 -8 6 7 0.42 0.71 -8 6 7 1.14 0.54 -6 -6 7 0.10 0.44 -6 6 7 0.98 0.78 -6 6 7 1.08 0.54 -4 -6 7 3.15 0.59 -4 6 7 1.44 0.95 -4 6 7 2.45 0.62 -4 6 7 1.71 3.12 -2 -6 7 2.10 0.53 -2 6 7 1.98 0.84 -2 6 7 -0.47 3.16 -2 6 7 1.37 0.95 0 -6 7 -0.12 0.48 0 -6 7 -1.71 3.86 0 6 7 -1.78 3.44 2 -6 7 0.45 4.27 2 -6 7 1.40 0.62 2 6 7 -1.68 5.32 2 6 7 6.01 3.98 11 -7 -7 -0.13 1.75 -11 -7 7 1.45 0.96 -11 7 7 0.02 0.89 -11 7 7 1.03 0.59 9 -7 -7 2.21 1.28 -9 7 7 3.87 0.91 -9 7 7 3.51 0.69 -7 -7 7 0.67 0.49 -7 7 7 1.36 0.87 -7 7 7 1.01 0.56 -5 -7 7 0.50 0.46 -5 7 7 0.79 0.58 -5 7 7 3.40 3.51 -5 7 7 0.46 0.79 -3 -7 7 1.06 0.42 -3 7 7 1.20 0.64 -3 7 7 0.17 3.00 -3 7 7 0.78 0.91 -1 -7 7 1.99 0.58 -1 -7 7 1.04 4.06 -1 7 7 2.61 3.05 1 -7 7 -0.20 0.50 1 -7 7 -2.88 4.18 1 7 7 -2.26 4.49 1 7 7 -3.49 5.08 3 -7 7 0.90 5.11 3 7 7 0.27 5.18 3 7 7 -1.12 6.87 10 -8 -7 -0.06 1.14 -10 -8 7 0.13 0.49 -10 8 7 0.32 0.52 -10 8 7 1.59 0.86 -8 -8 7 0.68 0.49 -8 8 7 -0.08 0.69 -8 8 7 0.08 0.54 -6 -8 7 18.80 1.62 -6 8 7 15.86 2.08 -6 8 7 13.20 1.58 -4 -8 7 3.91 0.62 -4 8 7 3.37 1.05 -4 8 7 5.50 1.26 -4 8 7 1.59 3.35 -2 -8 7 -0.19 0.44 -2 8 7 2.25 3.03 -2 8 7 0.14 0.93 0 -8 7 -5.96 4.30 0 -8 7 -0.49 0.48 0 8 7 -0.01 4.91 0 8 7 0.58 3.06 2 -8 7 -0.47 4.52 2 8 7 -1.05 4.27 2 8 7 -3.35 6.83 11 -9 -7 23.87 3.85 -11 9 7 24.99 2.26 -11 9 7 25.11 2.55 -9 -9 7 15.28 1.72 -9 9 7 15.28 1.78 -9 9 7 11.99 1.55 -7 -9 7 1.45 0.51 -7 9 7 0.85 0.62 -7 9 7 1.29 0.87 -5 -9 7 11.80 1.19 -5 9 7 13.84 4.51 -5 9 7 9.23 1.37 -5 9 7 12.97 1.65 -3 -9 7 10.76 1.08 -3 9 7 8.23 1.53 -3 9 7 7.58 3.47 -1 -9 7 13.75 5.28 -1 -9 7 18.77 1.61 -1 9 7 13.72 3.75 1 -9 7 3.83 4.94 1 -9 7 0.57 0.66 1 9 7 -0.73 6.11 1 9 7 0.86 3.36 -10 -10 7 0.02 0.55 -10 10 7 0.19 0.76 -10 10 7 0.08 0.78 -8 -10 7 1.59 0.53 -8 10 7 1.19 0.81 -8 10 7 2.29 0.95 -6 -10 7 3.17 0.60 -6 10 7 2.05 0.84 -4 -10 7 0.64 0.48 -4 10 7 2.28 1.01 -4 10 7 1.02 3.41 -2 -10 7 0.99 0.50 -2 -10 7 0.78 4.89 -2 10 7 1.57 1.06 -2 10 7 1.33 3.11 0 -10 7 -2.47 6.31 0 -10 7 0.21 0.48 0 10 7 2.37 6.29 0 10 7 -2.89 4.79 2 -10 7 1.21 5.38 2 10 7 9.95 3.93 -9 -11 7 10.06 1.22 -9 11 7 9.27 1.43 -7 -11 7 -0.22 0.45 -7 11 7 -0.22 0.73 -5 -11 7 -0.41 0.43 -5 11 7 -2.58 3.44 -5 11 7 0.37 0.79 -3 -11 7 2.66 5.71 -3 11 7 -0.04 0.92 -3 11 7 1.96 3.32 -1 -11 7 5.05 0.71 -1 -11 7 3.98 6.50 -1 11 7 5.30 7.20 -1 11 7 -1.03 3.15 1 -11 7 -2.35 8.04 1 -11 7 2.26 0.60 1 11 7 6.80 3.60 -10 12 7 -1.05 0.79 -8 -12 7 0.59 0.49 -8 12 7 0.04 0.73 -6 -12 7 7.70 1.00 -6 12 7 9.56 1.47 -4 -12 7 3.73 0.60 -4 12 7 2.57 1.06 -4 12 7 2.45 3.50 -2 -12 7 -0.11 0.47 -2 12 7 0.60 3.13 -2 12 7 -1.04 1.05 0 -12 7 3.17 0.65 0 12 7 2.69 3.40 -9 13 7 1.19 1.20 -7 -13 7 10.40 1.26 -7 13 7 11.41 1.56 -5 -13 7 1.77 0.63 -5 13 7 2.46 1.01 -5 13 7 2.43 3.71 -3 -13 7 2.16 0.59 -3 13 7 2.19 1.10 -3 13 7 -0.60 3.74 -1 -13 7 0.50 0.54 -1 13 7 2.84 3.17 1 13 7 -2.50 3.37 -8 14 7 -0.17 0.82 -6 -14 7 1.20 0.55 -6 14 7 0.45 0.85 -6 14 7 3.33 3.79 -4 -14 7 0.41 0.51 -4 14 7 0.03 1.07 -4 14 7 -1.34 3.62 -2 -14 7 -0.82 0.53 -2 14 7 -5.06 3.04 0 14 7 4.67 3.59 -7 15 7 1.68 1.09 -5 -15 7 -1.04 1.12 -5 15 7 1.39 3.57 -5 15 7 1.11 1.01 -3 -15 7 2.58 0.66 -3 15 7 0.23 1.18 -3 15 7 -2.21 3.23 -1 -15 7 1.20 0.65 -1 15 7 -1.97 3.85 -6 16 7 0.45 1.08 -6 16 7 1.03 4.15 -4 -16 7 4.75 0.98 -4 16 7 1.69 1.77 -4 16 7 4.70 4.54 -2 -16 7 -0.71 0.71 -2 16 7 0.44 3.38 -10 0 8 80.79 6.74 -8 0 8 175.98 14.59 -6 0 8 128.80 12.76 -6 0 8 167.96 12.30 -4 0 8 294.31 23.98 -2 0 8 23.84 2.29 0 0 8 8.54 5.48 0 0 8 18.68 1.87 -9 -1 8 22.16 2.02 -9 1 8 20.73 2.01 -7 -1 8 31.32 2.78 -7 1 8 33.09 2.79 -7 1 8 28.24 3.45 -5 -1 8 94.46 7.70 -5 1 8 91.76 7.69 -3 -1 8 68.73 5.58 -3 1 8 65.36 5.58 -1 -1 8 18.31 6.05 -1 -1 8 20.95 1.82 -1 1 8 17.37 1.85 1 -1 8 -3.04 5.09 1 1 8 6.25 5.31 -10 -2 8 48.06 4.04 -10 2 8 46.65 4.11 -8 2 8 54.80 4.57 -8 2 8 51.27 4.90 -6 -2 8 40.02 3.42 -6 2 8 40.92 3.42 -6 2 8 37.44 3.89 -4 -2 8 44.18 3.71 -4 2 8 47.15 3.72 -4 2 8 37.74 4.25 -2 -2 8 28.07 2.73 -2 2 8 30.41 2.60 0 -2 8 4.82 5.32 0 -2 8 8.71 1.48 0 2 8 12.15 5.72 -9 -3 8 135.67 10.83 -9 3 8 125.14 11.32 -9 3 8 132.97 10.83 -7 -3 8 189.67 15.12 -7 3 8 204.83 15.18 -7 3 8 157.15 15.55 -5 -3 8 40.38 3.18 -5 3 8 36.01 3.19 -5 3 8 32.60 3.69 -3 -3 8 27.59 2.23 -3 3 8 20.62 2.46 -1 -3 8 17.66 5.56 -1 3 8 15.38 5.86 1 -3 8 4.05 5.51 1 3 8 2.78 5.78 -10 -4 8 33.46 2.82 -10 4 8 28.30 2.64 -10 4 8 22.46 3.88 -8 -4 8 13.73 1.42 -8 4 8 12.26 2.06 -8 4 8 12.69 1.45 -6 -4 8 24.74 2.12 -6 4 8 23.43 2.17 -6 4 8 19.41 2.63 -4 -4 8 2.53 0.57 -4 4 8 0.30 1.15 -4 4 8 0.50 0.80 -2 -4 8 20.19 1.97 0 -4 8 2.98 5.14 0 -4 8 4.36 1.16 0 4 8 2.50 5.75 -9 -5 8 45.08 3.74 -9 5 8 43.37 3.78 -9 5 8 41.14 4.44 -7 -5 8 64.59 5.93 -7 5 8 73.10 5.82 -7 5 8 70.22 6.19 -5 -5 8 57.96 4.78 -5 5 8 57.05 4.85 -5 5 8 56.35 5.29 -3 -5 8 44.38 3.79 -1 -5 8 12.33 5.45 -1 5 8 7.58 5.72 -8 -6 8 107.24 8.69 -8 6 8 101.98 8.98 -8 6 8 106.30 8.70 -6 6 8 109.37 8.53 -6 6 8 95.20 9.27 -4 -6 8 110.26 9.08 -2 -6 8 51.87 4.35 0 -6 8 5.32 5.60 0 6 8 7.04 6.72 -9 7 8 31.07 3.35 -9 7 8 33.38 2.95 -7 -7 8 34.68 2.89 -7 7 8 30.72 2.96 -7 7 8 33.50 3.33 -5 -7 8 37.02 3.32 -5 7 8 36.32 3.92 -3 -7 8 24.27 2.17 -1 -7 8 2.61 6.08 -1 7 8 3.48 6.94 -8 -8 8 114.70 8.86 -8 8 8 113.61 9.18 -8 8 8 92.31 9.06 -6 -8 8 79.61 6.37 -6 8 8 73.28 6.76 -4 -8 8 48.92 3.72 -4 8 8 36.16 4.25 -2 -8 8 59.53 4.96 -7 -9 8 48.68 4.21 -7 9 8 51.88 4.61 -5 -9 8 52.97 4.22 -5 9 8 45.90 4.70 -3 -9 8 43.38 3.67 -1 -9 8 8.47 7.68 -1 -9 8 17.65 1.64 -8 -10 8 11.00 1.34 -8 10 8 11.63 1.69 -6 -10 8 19.57 1.79 -6 10 8 16.49 2.36 -4 -10 8 11.08 1.25 -2 -10 8 4.10 0.79 -7 -11 8 32.86 2.73 -7 11 8 27.17 3.14 -5 -11 8 88.75 6.76 -5 11 8 72.04 7.12 -3 -11 8 56.02 4.71 -4 -12 8 54.50 4.13 -4 12 8 40.48 4.64 0 0 0 0.00 0.00 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7516 _exptl_absorpt_correction_T_min 0.4983 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 1.34150 11.298 21.633 6.950 90.165 111.623 89.850 ) _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 3962 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ag01 Ag 0.500000 0.500000 0.500000 0.0508(4) Uani 1 2 d S . P . . P002 P 0.500000 0.14366(8) 0.250000 0.0499(6) Uani 1 2 d S T P . . F003 F 0.3958(4) 0.19620(16) 0.1541(6) 0.0811(12) Uani 1 1 d . . . . . F004 F 0.5295(5) 0.1446(3) 0.0434(6) 0.0834(13) Uani 1 1 d . . . . . F005 F 0.3949(4) 0.09201(17) 0.1544(7) 0.0857(12) Uani 1 1 d . . . . . N006 N 0.2842(5) 0.40161(18) 0.3906(7) 0.0486(11) Uani 1 1 d . . . . . N7 N 0.4666(5) 0.3569(3) 0.4802(6) 0.0506(12) Uani 1 1 d . . . . . C008 C 0.4105(6) 0.4135(2) 0.4546(8) 0.0492(12) Uani 1 1 d . . . . . C009 C 0.1863(5) 0.4494(3) 0.3467(9) 0.0553(14) Uani 1 1 d . . . . . H00A H 0.226344 0.490621 0.365540 0.083 Uiso 1 1 calc R U . . . H00B H 0.140432 0.444759 0.441139 0.083 Uiso 1 1 calc R U . . . H00C H 0.126298 0.445107 0.203811 0.083 Uiso 1 1 calc R U . . . C00A C 0.2628(6) 0.3387(2) 0.3748(8) 0.0534(14) Uani 1 1 d . . . . . H00D H 0.182110 0.318624 0.331834 0.064 Uiso 1 1 calc R U . . . C00B C 0.3767(6) 0.3110(3) 0.4313(8) 0.0560(15) Uani 1 1 d . . . . . H00E H 0.392115 0.267495 0.436430 0.067 Uiso 1 1 calc R U . . . C00C C 0.6050(7) 0.3468(3) 0.5504(9) 0.0586(16) Uani 1 1 d . . . . . H00F H 0.642937 0.378413 0.489056 0.088 Uiso 1 1 calc R U . . . H00G H 0.621755 0.305344 0.507554 0.088 Uiso 1 1 calc R U . . . H00H H 0.642567 0.349978 0.701315 0.088 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag01 0.0755(6) 0.0361(5) 0.0538(5) -0.00245(18) 0.0388(4) -0.0063(2) P002 0.0774(14) 0.0319(9) 0.0572(12) 0.000 0.0443(11) 0.000 F003 0.116(3) 0.055(2) 0.073(2) 0.0044(17) 0.037(2) 0.027(2) F004 0.119(3) 0.085(3) 0.075(2) -0.010(2) 0.071(2) -0.010(3) F005 0.101(3) 0.053(2) 0.112(3) -0.013(2) 0.050(3) -0.024(2) N006 0.073(3) 0.035(2) 0.052(2) -0.0019(18) 0.040(2) -0.002(2) N7 0.079(3) 0.041(3) 0.047(3) -0.0038(17) 0.040(2) -0.006(2) C008 0.081(4) 0.036(3) 0.044(3) 0.000(2) 0.039(3) 0.004(3) C009 0.070(4) 0.045(3) 0.061(3) -0.003(2) 0.036(3) -0.002(3) C00A 0.085(4) 0.039(3) 0.050(3) -0.007(2) 0.042(3) -0.011(3) C00B 0.100(5) 0.036(3) 0.051(3) -0.005(2) 0.050(3) -0.004(3) C00C 0.082(4) 0.060(4) 0.050(3) 0.003(3) 0.043(3) 0.010(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2543 0.3332 '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' 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 C008 Ag01 C008 180.0 5_666 . ? F003 P002 F003 89.4(3) . 2_655 ? F003 P002 F004 90.2(2) 2_655 . ? F003 P002 F004 88.8(2) . . ? F003 P002 F004 90.2(2) . 2_655 ? F003 P002 F004 88.8(2) 2_655 2_655 ? F004 P002 F004 178.6(4) 2_655 . ? F005 P002 F003 89.9(2) 2_655 2_655 ? F005 P002 F003 179.2(2) 2_655 . ? F005 P002 F003 179.2(2) . 2_655 ? F005 P002 F003 89.9(2) . . ? F005 P002 F004 90.9(3) 2_655 . ? F005 P002 F004 90.1(2) 2_655 2_655 ? F005 P002 F004 90.9(3) . 2_655 ? F005 P002 F004 90.1(2) . . ? F005 P002 F005 90.8(3) 2_655 . ? C008 N006 C009 124.1(4) . . ? C008 N006 C00A 110.3(5) . . ? C00A N006 C009 125.6(5) . . ? C008 N7 C00B 110.4(5) . . ? C008 N7 C00C 124.4(5) . . ? C00B N7 C00C 125.2(5) . . ? N006 C008 Ag01 127.8(4) . . ? N006 C008 N7 105.0(5) . . ? N7 C008 Ag01 127.3(4) . . ? N006 C009 H00A 109.5 . . ? N006 C009 H00B 109.5 . . ? N006 C009 H00C 109.5 . . ? H00A C009 H00B 109.5 . . ? H00A C009 H00C 109.5 . . ? H00B C009 H00C 109.5 . . ? N006 C00A H00D 126.5 . . ? C00B C00A N006 107.1(5) . . ? C00B C00A H00D 126.5 . . ? N7 C00B H00E 126.4 . . ? C00A C00B N7 107.3(5) . . ? C00A C00B H00E 126.4 . . ? N7 C00C H00F 109.5 . . ? N7 C00C H00G 109.5 . . ? N7 C00C H00H 109.5 . . ? H00F C00C H00G 109.5 . . ? H00F C00C H00H 109.5 . . ? H00G C00C H00H 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag01 C008 2.082(5) 5_666 ? Ag01 C008 2.082(5) . ? P002 F003 1.588(4) . ? P002 F003 1.588(4) 2_655 ? P002 F004 1.591(3) 2_655 ? P002 F004 1.591(3) . ? P002 F005 1.580(4) 2_655 ? P002 F005 1.581(4) . ? N006 C008 1.351(7) . ? N006 C009 1.455(7) . ? N006 C00A 1.370(6) . ? N7 C008 1.352(8) . ? N7 C00B 1.365(8) . ? N7 C00C 1.469(8) . ? C009 H00A 0.9800 . ? C009 H00B 0.9800 . ? C009 H00C 0.9800 . ? C00A H00D 0.9500 . ? C00A C00B 1.336(9) . ? C00B H00E 0.9500 . ? C00C H00F 0.9800 . ? C00C H00G 0.9800 . ? C00C H00H 0.9800 . ? 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N006 C00A C00B N7 -0.3(5) . . . . ? C008 N006 C00A C00B 0.6(6) . . . . ? C008 N7 C00B C00A -0.2(5) . . . . ? C009 N006 C008 Ag01 -1.8(7) . . . . ? C009 N006 C008 N7 179.0(4) . . . . ? C009 N006 C00A C00B -179.1(4) . . . . ? C00A N006 C008 Ag01 178.5(3) . . . . ? C00A N006 C008 N7 -0.7(5) . . . . ? C00B N7 C008 Ag01 -178.6(3) . . . . ? C00B N7 C008 N006 0.5(5) . . . . ? C00C N7 C008 Ag01 1.2(7) . . . . ? C00C N7 C008 N006 -179.6(4) . . . . ? C00C N7 C00B C00A 180.0(5) . . . . ?